# Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Irene Mavridis'
_publ_contact_author_email       MAVRIDI@CHEM.DEMOKRITOS.GR

_publ_section_title              
;
Similar modes of inclusion in complexes of
?-cyclodextrin with sulfonylurea hypoglycemic drugs
;
loop_
_publ_author_name
'Irene Mavridis'
'Davide Maffeo'
'Anastasia Paulidou'
'Konstantina Yannakopoulou'

data_GLP
_database_code_depnum_ccdc_archive 'CCDC 722209'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
cyclomaltoheptaose + 3-ethyl-4-methyl-N-[2-[4-
[(4-methylcyclohexyl)carbamoyl sulfamoyl]phenyl]ethyl]
sulfamoyl]phenyl]ethyl]-2-oxo-5H-pyrrole-1-carboxamide
inclusion complex
;
_chemical_name_common            
;
cyclomaltoheptaose + 3-ethyl-4-methyl-N-(2-(4-((4-
methylcyclohexyl)carbamoyl sulfamoyl)phenyl)ethyl)
sulfamoyl)phenyl)ethyl)-2-oxo-5H-pyrrole-1-carboxamide inclusion complex
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C90.02 H91 N1.10 O89.52 S0.22'
_chemical_formula_sum            'C90.02 H91 N1.10 O89.52 S0.22'
_chemical_formula_weight         2627.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   18.268(9)
_cell_length_b                   15.504(8)
_cell_length_c                   15.428(9)
_cell_angle_alpha                102.53(1)
_cell_angle_beta                 113.29(2)
_cell_angle_gamma                99.97(1)
_cell_volume                     3751(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    23
_cell_measurement_theta_min      10
_cell_measurement_theta_max      20

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1359
_exptl_absorpt_coefficient_mu    0.98
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           CuKa
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Synthex p21'
_diffrn_measurement_method       theta/2theta
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  40min
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8104
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.75
_diffrn_reflns_theta_max         50.00
_reflns_number_total             7512
_reflns_number_gt                5866
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'crystal logic (C. Strouse, unpublished)'
_computing_cell_refinement       'crystal logic (C. Strouse, unpublished)'
_computing_data_reduction        'REDUCE (UCLA crystallographic package)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
graphics program "Mercury", I. J. Bruno, J. C. Cole, P. R. Edgington,
M. K. Kessler, C. F. Macrae, P. McCabe, J. Pearson and R. Taylor,
Acta Crystallogr., B58, 389-397,2002
graphics program "O" Jones, T. A. & Kjeldgaad, M. (1993)
DeLano WL 'The PyMOL Molecular Graphics System' DeLano Scientific LLC,
San Carlos, CA, USA, http://www.pymol.org
;
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.2(4)
_refine_ls_number_reflns         7512
_refine_ls_number_parameters     1587
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0856
_refine_ls_wR_factor_ref         0.2528
_refine_ls_wR_factor_gt          0.2279
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.390
_refine_ls_shift/su_mean         0.012

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
C11_1 C 0.2090(8) -0.0004(10) 0.2509(10) 0.064(4) Uani 1 1 d . . .
H11_1 H 0.1985 -0.0574 0.2674 0.080 Uiso 1 1 calc R . .
C21_1 C 0.2759(8) 0.0026(9) 0.2178(10) 0.062(4) Uani 1 1 d . . .
H21_1 H 0.2562 -0.0514 0.1590 0.078 Uiso 1 1 calc R . .
C31_1 C 0.2914(7) 0.0879(9) 0.1877(9) 0.055(3) Uani 1 1 d . . .
H31_1 H 0.3120 0.1424 0.2462 0.068 Uiso 1 1 calc R . .
C41_1 C 0.2093(8) 0.0908(10) 0.1084(11) 0.068(4) Uani 1 1 d . . .
H41_1 H 0.1915 0.0402 0.0472 0.085 Uiso 1 1 calc R . .
C51_1 C 0.1448(8) 0.0811(11) 0.1413(11) 0.070(4) Uani 1 1 d . . .
H51_1 H 0.1534 0.1375 0.1921 0.087 Uiso 1 1 calc R . .
C61_1 C 0.0510(12) 0.0510(19) 0.042(2) 0.148(12) Uani 1 1 d . . .
H61A_1 H 0.0493 0.0947 0.0050 0.185 Uiso 1 1 calc R . .
H6A1_1 H 0.0397 -0.0100 -0.0024 0.185 Uiso 1 1 calc R . .
O61_1 O -0.0053(9) 0.0517(11) 0.0779(12) 0.120(4) Uani 1 1 d . . .
O21_1 O 0.3498(6) -0.0026(7) 0.2914(7) 0.076(3) Uani 1 1 d . . .
O31_1 O 0.3515(6) 0.0894(8) 0.1514(8) 0.081(3) Uani 1 1 d . . .
O41_1 O 0.2231(5) 0.1765(6) 0.0892(6) 0.064(2) Uani 1 1 d . . .
O51_1 O 0.1345(6) 0.0011(6) 0.1730(7) 0.073(3) Uani 1 1 d . . .
C12_1 C 0.2052(8) 0.1780(10) -0.0089(10) 0.066(4) Uani 1 1 d . . .
H12_1 H 0.1909 0.1149 -0.0522 0.083 Uiso 1 1 calc R . .
C22_1 C 0.2835(9) 0.2362(10) -0.0043(11) 0.066(4) Uani 1 1 d . . .
H22_1 H 0.2716 0.2376 -0.0716 0.083 Uiso 1 1 calc R . .
C32_1 C 0.3053(7) 0.3303(9) 0.0587(10) 0.052(3) Uani 1 1 d . . .
H32_1 H 0.3161 0.3302 0.1262 0.065 Uiso 1 1 calc R . .
C42_1 C 0.2323(7) 0.3698(9) 0.0169(10) 0.057(3) Uani 1 1 d . . .
H42_1 H 0.2242 0.3755 -0.0481 0.071 Uiso 1 1 calc R . .
C52_1 C 0.1517(8) 0.3065(10) 0.0067(10) 0.066(4) Uani 1 1 d . . .
H52_1 H 0.1564 0.3098 0.0729 0.082 Uiso 1 1 calc R . .
C62_1 C 0.0755(8) 0.3336(11) -0.0514(12) 0.072(4) Uani 1 1 d . . .
H62A_1 H 0.0260 0.2902 -0.0604 0.090 Uiso 1 1 calc R . .
H6A2_1 H 0.0788 0.3944 -0.0141 0.090 Uiso 1 1 calc R . .
O62_1 O 0.0695(6) 0.3344(7) -0.1472(8) 0.079(3) Uani 1 1 d . . .
O52_1 O 0.1392(5) 0.2145(6) -0.0467(7) 0.064(2) Uani 1 1 d . . .
O22_1 O 0.3486(6) 0.1950(7) 0.0278(8) 0.050(3) Uani 0.73 1 d P . .
O32_1 O 0.3757(6) 0.3905(7) 0.0628(7) 0.074(3) Uani 1 1 d . . .
O42_1 O 0.2508(5) 0.4607(6) 0.0865(6) 0.062(2) Uani 1 1 d . . .
C13_1 C 0.2402(8) 0.5345(9) 0.0486(10) 0.056(3) Uani 1 1 d . . .
H13_1 H 0.2222 0.5124 -0.0232 0.071 Uiso 1 1 calc R . .
C23_1 C 0.3198(8) 0.6091(10) 0.0959(10) 0.063(4) Uani 1 1 d . . .
H23_1 H 0.3108 0.6580 0.0654 0.079 Uiso 1 1 calc R . .
C33_1 C 0.3477(8) 0.6495(9) 0.2047(10) 0.061(3) Uani 1 1 d . . .
H33_1 H 0.3583 0.6018 0.2367 0.076 Uiso 1 1 calc R . .
C43_1 C 0.2788(7) 0.6830(9) 0.2189(9) 0.052(3) Uani 1 1 d . . .
H43_1 H 0.2715 0.7339 0.1912 0.065 Uiso 1 1 calc R . .
C53_1 C 0.1968(8) 0.6065(10) 0.1659(10) 0.063(4) Uani 1 1 d . . .
H53_1 H 0.2046 0.5579 0.1972 0.079 Uiso 1 1 calc R . .
C63_1 C 0.1241(9) 0.6329(12) 0.1702(12) 0.081(4) Uani 1 1 d . . .
H63A_1 H 0.0740 0.5817 0.1294 0.101 Uiso 1 1 calc R . .
H6A3_1 H 0.1315 0.6493 0.2380 0.101 Uiso 1 1 calc R . .
O63_1 O 0.1170(8) 0.7118(11) 0.1333(10) 0.115(4) Uani 1 1 d . . .
O23_1 O 0.3824(5) 0.5759(6) 0.0788(7) 0.068(2) Uani 1 1 d . . .
O33_1 O 0.4210(5) 0.7260(6) 0.2510(7) 0.067(2) Uani 1 1 d . . .
O43_1 O 0.3018(5) 0.7164(6) 0.3231(6) 0.060(2) Uani 1 1 d . . .
O53_1 O 0.1774(5) 0.5675(6) 0.0654(6) 0.066(2) Uani 1 1 d . . .
C14_1 C 0.3018(7) 0.8076(8) 0.3631(10) 0.058(3) Uani 1 1 d . . .
H14_1 H 0.2966 0.8404 0.3143 0.072 Uiso 1 1 calc R . .
C24_1 C 0.3861(7) 0.8534(9) 0.4547(9) 0.052(3) Uani 1 1 d . . .
H24_1 H 0.3874 0.9169 0.4831 0.065 Uiso 1 1 calc R . .
C34_1 C 0.3954(7) 0.8086(9) 0.5306(9) 0.051(3) Uani 1 1 d . . .
H34_1 H 0.3955 0.7451 0.5047 0.064 Uiso 1 1 calc R . .
C44_1 C 0.3238(8) 0.8066(9) 0.5551(10) 0.058(3) Uani 1 1 d . . .
H44_1 H 0.3286 0.8689 0.5922 0.073 Uiso 1 1 calc R . .
C54_1 C 0.2394(7) 0.7658(10) 0.4657(10) 0.061(4) Uani 1 1 d . . .
H54_1 H 0.2300 0.6995 0.4378 0.076 Uiso 1 1 calc R . .
O54_1 O 0.2372(5) 0.8104(6) 0.3913(6) 0.059(2) Uani 1 1 d . . .
O64_1 O 0.1812(7) 0.8787(9) 0.5325(8) 0.091(3) Uani 1 1 d . . .
O24_1 O 0.4518(5) 0.8586(6) 0.4257(7) 0.066(2) Uani 1 1 d . . .
O34_1 O 0.4719(5) 0.8560(7) 0.6200(7) 0.074(3) Uani 1 1 d . . .
O44_1 O 0.3290(5) 0.7451(6) 0.6183(7) 0.062(2) Uani 1 1 d . . .
C64_1 C 0.1708(9) 0.7806(12) 0.4880(11) 0.080(4) Uani 1 1 d . . .
H64A_1 H 0.1669 0.7475 0.5334 0.100 Uiso 1 1 calc R . .
H6A4_1 H 0.1190 0.7552 0.4270 0.100 Uiso 1 1 calc R . .
C15_1 C 0.3245(9) 0.7812(10) 0.7095(10) 0.066(4) Uani 1 1 d . A .
C25_1 C 0.4025(10) 0.7793(11) 0.7944(11) 0.073(4) Uani 1 1 d . . .
C35_1 C 0.4008(8) 0.6778(10) 0.7801(10) 0.062(3) Uani 1 1 d . . .
C45_1 C 0.3230(8) 0.6236(8) 0.7771(10) 0.058(3) Uani 1 1 d . . .
C55_1 C 0.2476(8) 0.6299(10) 0.6918(12) 0.072(4) Uani 1 1 d . A .
C65_1 C 0.1661(10) 0.5898(16) 0.6891(18) 0.107(6) Uani 1 1 d . . .
O65_1 O 0.173(2) 0.623(3) 0.784(4) 0.190(16) Uani 0.57 1 d P A 1
O65_1 O 0.0975(18) 0.596(3) 0.603(3) 0.129(12) Uani 0.43 1 d P A 2
O55_1 O 0.2524(6) 0.7293(8) 0.7059(8) 0.084(3) Uani 1 1 d . . .
O35_1 O 0.4731(6) 0.6733(7) 0.8655(7) 0.077(3) Uani 1 1 d . . .
O25_1 O 0.4743(6) 0.8307(6) 0.7965(7) 0.071(2) Uani 1 1 d . . .
O45_1 O 0.3209(5) 0.5296(6) 0.7595(6) 0.060(2) Uani 1 1 d . . .
C16_1 C 0.3112(7) 0.4843(8) 0.8277(9) 0.052(3) Uani 1 1 d . . .
H16_1 H 0.3158 0.5309 0.8854 0.065 Uiso 1 1 calc R . .
C26_1 C 0.3812(8) 0.4416(8) 0.8625(9) 0.055(3) Uani 1 1 d . . .
H26_1 H 0.3756 0.4116 0.9103 0.069 Uiso 1 1 calc R . .
C36_1 C 0.3735(8) 0.3687(9) 0.7734(10) 0.061(3) Uani 1 1 d . . .
H36_1 H 0.3789 0.3976 0.7248 0.076 Uiso 1 1 calc R . .
C46_1 C 0.2889(8) 0.2979(9) 0.7265(9) 0.056(3) Uani 1 1 d . . .
H46_1 H 0.2853 0.2634 0.7716 0.071 Uiso 1 1 calc R . .
C56_1 C 0.2189(9) 0.3440(9) 0.6990(10) 0.064(4) Uani 1 1 d . . .
H56_1 H 0.2166 0.3686 0.6449 0.080 Uiso 1 1 calc R . .
C66_1 C 0.1358(8) 0.2776(12) 0.6683(11) 0.076(4) Uani 1 1 d . . .
H66A_1 H 0.0937 0.3100 0.6533 0.095 Uiso 1 1 calc R . .
H6A6_1 H 0.1217 0.2290 0.6079 0.095 Uiso 1 1 calc R . .
O66_1 O 0.1336(7) 0.2365(8) 0.7425(10) 0.096(3) Uani 1 1 d . . .
O26_1 O 0.4601(5) 0.5086(6) 0.9095(6) 0.065(2) Uani 1 1 d . . .
O36_1 O 0.4384(5) 0.3246(7) 0.8062(7) 0.076(3) Uani 1 1 d . . .
O46_1 O 0.2791(5) 0.2362(6) 0.6349(6) 0.059(2) Uani 1 1 d . . .
O56_1 O 0.2342(5) 0.4185(6) 0.7852(7) 0.065(2) Uani 1 1 d . . .
C17_1 C 0.2594(9) 0.1392(10) 0.6229(11) 0.071(4) Uani 1 1 d . . .
H17_1 H 0.2601 0.1298 0.6840 0.089 Uiso 1 1 calc R . .
C27_1 C 0.3238(8) 0.1016(9) 0.6025(10) 0.061(4) Uani 1 1 d . . .
H27_1 H 0.3110 0.0358 0.5961 0.077 Uiso 1 1 calc R . .
C37_1 C 0.3237(8) 0.1117(9) 0.5126(10) 0.059(3) Uani 1 1 d . . .
H37_1 H 0.3352 0.1773 0.5181 0.074 Uiso 1 1 calc R . .
C47_1 C 0.2390(8) 0.0597(10) 0.4251(11) 0.065(4) Uani 1 1 d . . .
H47_1 H 0.2281 -0.0066 0.4159 0.082 Uiso 1 1 calc R . .
C57_1 C 0.1742(7) 0.0947(9) 0.4485(10) 0.061(4) Uani 1 1 d . . .
H57_1 H 0.1806 0.1586 0.4477 0.076 Uiso 1 1 calc R . .
C67_1 C 0.0852(9) 0.0359(11) 0.3739(12) 0.077(4) Uani 1 1 d . . .
H67A_1 H 0.0454 0.0619 0.3893 0.096 Uiso 1 1 calc R . .
H6A7_1 H 0.0753 0.0351 0.3071 0.096 Uiso 1 1 calc R . .
O67_1 O 0.0750(7) -0.0565(8) 0.3797(8) 0.096(3) Uani 1 1 d . . .
O27_1 O 0.4054(6) 0.1489(6) 0.6862(7) 0.077(3) Uani 1 1 d . . .
O37_1 O 0.3844(6) 0.0759(7) 0.4902(7) 0.078(3) Uani 1 1 d . . .
O47_1 O 0.2377(5) 0.0768(6) 0.3375(7) 0.063(2) Uani 1 1 d . . .
O57_1 O 0.1809(6) 0.0914(7) 0.5426(7) 0.076(3) Uani 1 1 d . . .
C11_2 C 0.7288(7) 0.2739(10) 0.8640(9) 0.058(3) Uani 1 1 d . . .
H11_2 H 0.7292 0.2135 0.8735 0.073 Uiso 1 1 calc R . .
C21_2 C 0.6645(8) 0.3084(8) 0.8906(10) 0.058(3) Uani 1 1 d . . .
H21_2 H 0.6777 0.3115 0.9594 0.073 Uiso 1 1 calc R . .
C31_2 C 0.6631(7) 0.4009(8) 0.8795(9) 0.055(3) Uani 1 1 d . . .
H31_2 H 0.6502 0.3974 0.8107 0.068 Uiso 1 1 calc R . .
C41_2 C 0.7479(8) 0.4626(8) 0.9455(10) 0.057(3) Uani 1 1 d . . .
H41_2 H 0.7594 0.4698 1.0148 0.071 Uiso 1 1 calc R . .
C51_2 C 0.8149(8) 0.4303(8) 0.9272(10) 0.058(3) Uani 1 1 d . . .
H51_2 H 0.8083 0.4322 0.8615 0.072 Uiso 1 1 calc R . .
O61_2 O 0.9142(6) 0.4820(7) 1.1016(7) 0.083(3) Uani 1 1 d . . .
C61_2 C 0.9031(8) 0.4862(11) 1.0045(13) 0.078(4) Uani 1 1 d . . .
H61A_2 H 0.9429 0.4615 0.9881 0.098 Uiso 1 1 calc R . .
H6A1_2 H 0.9127 0.5499 1.0050 0.098 Uiso 1 1 calc R . .
O21_2 O 0.5827(6) 0.2402(6) 0.8233(7) 0.074(3) Uani 1 1 d . . .
O31_2 O 0.6034(5) 0.4324(6) 0.9025(7) 0.070(2) Uani 1 1 d . . .
O41_2 O 0.7483(5) 0.5528(6) 0.9287(6) 0.061(2) Uani 1 1 d . . .
O51_2 O 0.8065(5) 0.3385(6) 0.9286(7) 0.065(2) Uani 1 1 d . . .
C12_2 C 0.7794(8) 0.6331(9) 1.0128(10) 0.062(3) Uani 1 1 d . . .
H12_2 H 0.7908 0.6151 1.0729 0.077 Uiso 1 1 calc R . .
C22_2 C 0.7115(8) 0.6809(9) 0.9947(10) 0.062(4) Uani 1 1 d . . .
H22_2 H 0.7318 0.7346 1.0539 0.078 Uiso 1 1 calc R . .
C32_2 C 0.6970(8) 0.7170(10) 0.9090(10) 0.062(4) Uani 1 1 d . . .
H32_2 H 0.6760 0.6643 0.8487 0.078 Uiso 1 1 calc R . .
C42_2 C 0.7746(8) 0.7759(10) 0.9222(10) 0.061(3) Uani 1 1 d . . .
H42_2 H 0.7935 0.8318 0.9785 0.076 Uiso 1 1 calc R . .
C52_2 C 0.8418(8) 0.7257(10) 0.9437(10) 0.064(4) Uani 1 1 d . . .
H52_2 H 0.8264 0.6740 0.8842 0.080 Uiso 1 1 calc R . .
C62_2 C 0.9280(9) 0.7887(14) 0.9742(13) 0.088(5) Uani 1 1 d . . .
H62A_2 H 0.9686 0.7544 0.9897 0.110 Uiso 1 1 calc R . .
H6A2_2 H 0.9275 0.8100 0.9194 0.110 Uiso 1 1 calc R . .
O62_2 O 0.9508(7) 0.8654(9) 1.0581(11) 0.111(4) Uani 1 1 d . . .
O22_2 O 0.6383(6) 0.6226(6) 0.9875(7) 0.069(2) Uani 1 1 d . . .
O32_2 O 0.6356(6) 0.7648(7) 0.8965(8) 0.076(3) Uani 1 1 d . . .
O42_2 O 0.7625(5) 0.8012(6) 0.8360(6) 0.065(2) Uani 1 1 d . . .
O52_2 O 0.8515(5) 0.6915(6) 1.0240(7) 0.068(2) Uani 1 1 d . . .
C13_2 C 0.7855(9) 0.8955(10) 0.8434(11) 0.072(4) Uani 1 1 d . . .
H13_2 H 0.7997 0.9330 0.9109 0.090 Uiso 1 1 calc R . .
C23_2 C 0.7102(8) 0.9138(9) 0.7711(10) 0.063(4) Uani 1 1 d . . .
H23_2 H 0.7243 0.9789 0.7750 0.078 Uiso 1 1 calc R . .
C33_2 C 0.6850(7) 0.8557(9) 0.6682(8) 0.053(3) Uani 1 1 d . . .
H33_2 H 0.6710 0.7903 0.6633 0.066 Uiso 1 1 calc R . .
C43_2 C 0.7604(7) 0.8800(9) 0.6471(9) 0.053(3) Uani 1 1 d . . .
H43_2 H 0.7702 0.9435 0.6449 0.066 Uiso 1 1 calc R . .
C53_2 C 0.8384(7) 0.8711(10) 0.7248(11) 0.065(4) Uani 1 1 d . . .
H53_2 H 0.8322 0.8056 0.7185 0.081 Uiso 1 1 calc R . .
C63_2 C 0.9155(10) 0.9106(14) 0.7189(14) 0.091(5) Uani 1 1 d . . .
H63A_2 H 0.9634 0.9079 0.7747 0.114 Uiso 1 1 calc R . .
H6A3_2 H 0.9142 0.8745 0.6582 0.114 Uiso 1 1 calc R . .
O63_2 O 0.9238(7) 1.0059(8) 0.7201(10) 0.100(4) Uani 1 1 d . . .
O23_2 O 0.6418(6) 0.8944(7) 0.7955(7) 0.076(3) Uani 1 1 d . . .
O33_2 O 0.6156(5) 0.8735(7) 0.5958(7) 0.068(2) Uani 1 1 d . . .
O43_2 O 0.7379(5) 0.8176(6) 0.5501(7) 0.066(2) Uani 1 1 d . . .
O53_2 O 0.8526(5) 0.9204(6) 0.8242(6) 0.065(2) Uani 1 1 d . . .
C14_2 C 0.7519(8) 0.8542(11) 0.4812(10) 0.065(4) Uani 1 1 d . C .
H14_2 H 0.7697 0.9217 0.5076 0.081 Uiso 1 1 calc R . .
C24_2 C 0.6697(8) 0.8221(10) 0.3850(10) 0.065(4) Uani 1 1 d . . .
H24_2 H 0.6791 0.8497 0.3374 0.081 Uiso 1 1 calc R . .
C34_2 C 0.6430(7) 0.7173(10) 0.3394(10) 0.061(3) Uani 1 1 d . . .
H34_2 H 0.6322 0.6873 0.3845 0.076 Uiso 1 1 calc R . .
C54_2 C 0.7915(9) 0.7251(11) 0.4171(11) 0.074(4) Uani 1 1 d . C .
H54_2 H 0.7833 0.6952 0.4638 0.093 Uiso 1 1 calc R . .
C44_2 C 0.7132(8) 0.6906(9) 0.3202(10) 0.057(3) Uani 1 1 d . . .
H44_2 H 0.7216 0.7179 0.2721 0.071 Uiso 1 1 calc R . .
C64_2 C 0.8632(10) 0.7047(15) 0.4016(15) 0.098(6) Uani 1 1 d . . .
H64A_2 H 0.9130 0.7308 0.4648 0.122 Uiso 1 1 calc R B 1
H6A4_2 H 0.8534 0.6383 0.3815 0.122 Uiso 1 1 calc R B 1
O64_2 O 0.8775(10) 0.7362(14) 0.3347(18) 0.111(6) Uani 0.68 1 d P C 1
O64_2 O 0.936(5) 0.756(6) 0.471(6) 0.21(3) Uiso 0.32 1 d P C 2
O54_2 O 0.8138(6) 0.8239(7) 0.4600(7) 0.074(3) Uani 1 1 d . . .
O24_2 O 0.6078(5) 0.8545(6) 0.4051(7) 0.067(2) Uani 1 1 d . . .
O34_2 O 0.5695(5) 0.6911(7) 0.2465(7) 0.071(3) Uani 1 1 d . . .
O44_2 O 0.6891(5) 0.5933(6) 0.2817(7) 0.062(2) Uani 1 1 d . . .
C15_2 C 0.6888(8) 0.5533(10) 0.1905(9) 0.055(3) Uani 1 1 d . . .
H15_2 H 0.6954 0.6009 0.1593 0.069 Uiso 1 1 calc R . .
C25_2 C 0.6025(7) 0.4814(9) 0.1247(9) 0.053(3) Uani 1 1 d . . .
H25_2 H 0.6000 0.4539 0.0598 0.066 Uiso 1 1 calc R . .
C35_2 C 0.5937(8) 0.4053(8) 0.1693(10) 0.055(3) Uani 1 1 d . . .
H35_2 H 0.5937 0.4311 0.2332 0.069 Uiso 1 1 calc R . .
C45_2 C 0.6664(8) 0.3626(9) 0.1871(10) 0.058(3) Uani 1 1 d . . .
H45_2 H 0.6622 0.3277 0.1234 0.073 Uiso 1 1 calc R . .
C55_2 C 0.7500(7) 0.4386(9) 0.2467(10) 0.058(3) Uani 1 1 d . . .
H55_2 H 0.7588 0.4642 0.3151 0.072 Uiso 1 1 calc R . .
C65_2 C 0.8227(9) 0.4021(11) 0.2478(13) 0.079(4) Uani 1 1 d . . .
H65A_2 H 0.8733 0.4532 0.2808 0.098 Uiso 1 1 calc R . .
H6A5_2 H 0.8296 0.3595 0.2861 0.098 Uiso 1 1 calc R . .
O25_2 O 0.5379(5) 0.5221(6) 0.1090(7) 0.063(2) Uani 1 1 d . . .
O35_2 O 0.5192(5) 0.3335(6) 0.1073(8) 0.073(3) Uani 1 1 d . . .
O45_2 O 0.6603(5) 0.3029(6) 0.2431(6) 0.063(2) Uani 1 1 d . . .
O55_2 O 0.7520(5) 0.5113(6) 0.2028(7) 0.065(2) Uani 1 1 d . . .
O65_2 O 0.8115(6) 0.3568(8) 0.1519(9) 0.085(3) Uani 1 1 d . . .
C16_2 C 0.6671(11) 0.2130(11) 0.2106(12) 0.082(5) Uani 1 1 d . E .
H16_2 H 0.6688 0.2039 0.1466 0.102 Uiso 1 1 calc R . .
C26_2 C 0.5883(9) 0.1445(10) 0.1950(12) 0.073(4) Uani 1 1 d . . .
H26_2 H 0.5910 0.0823 0.1688 0.091 Uiso 1 1 calc R . .
C36_2 C 0.5872(8) 0.1522(9) 0.2928(9) 0.055(3) Uani 1 1 d . . .
H36_2 H 0.5837 0.2137 0.3202 0.069 Uiso 1 1 calc R . .
C46_2 C 0.6694(9) 0.1393(9) 0.3661(10) 0.062(3) Uani 1 1 d . . .
H46_2 H 0.6723 0.0766 0.3423 0.077 Uiso 1 1 calc R . .
C56_2 C 0.7426(9) 0.2092(12) 0.3747(11) 0.072(4) Uani 1 1 d . E .
H56_2 H 0.7434 0.2717 0.4064 0.090 Uiso 1 1 calc R . .
C66_2 C 0.8225(10) 0.1907(16) 0.4332(15) 0.097(6) Uani 1 1 d . . .
H66A_2 H 0.8683 0.2346 0.4348 0.122 Uiso 1 1 calc R D 1
H6A6_2 H 0.8309 0.2003 0.5011 0.122 Uiso 1 1 calc R D 1
O66_2 O 0.8240(13) 0.1009(19) 0.3937(16) 0.127(8) Uani 0.68 1 d P E 1
O66_2 O 0.901(3) 0.271(3) 0.459(5) 0.15(2) Uani 0.32 1 d P E 2
O36_2 O 0.5164(6) 0.0844(7) 0.2791(7) 0.082(3) Uani 1 1 d . . .
O26_2 O 0.5153(6) 0.1551(8) 0.1244(7) 0.084(3) Uani 1 1 d . . .
O46_2 O 0.6677(5) 0.1549(6) 0.4602(6) 0.060(2) Uani 1 1 d . . .
O56_2 O 0.7378(6) 0.2013(7) 0.2769(7) 0.074(3) Uani 1 1 d . . .
C17_2 C 0.6765(8) 0.0854(9) 0.5060(9) 0.057(3) Uani 1 1 d . . .
H17_2 H 0.6710 0.0290 0.4576 0.071 Uiso 1 1 calc R . .
C27_2 C 0.6066(8) 0.0680(9) 0.5322(8) 0.051(3) Uani 1 1 d . . .
H27_2 H 0.6111 0.0184 0.5624 0.063 Uiso 1 1 calc R . .
C37_2 C 0.6151(7) 0.1535(10) 0.6094(9) 0.055(3) Uani 1 1 d . . .
H36_2 H 0.6108 0.2045 0.5814 0.069 Uiso 1 1 calc R . .
C47_2 C 0.6970(8) 0.1782(9) 0.6962(9) 0.055(3) Uani 1 1 d . . .
H47_2 H 0.6986 0.1309 0.7294 0.069 Uiso 1 1 calc R . .
C57_2 C 0.7676(8) 0.1895(10) 0.6668(10) 0.064(4) Uani 1 1 d . . .
H57_2 H 0.7700 0.2429 0.6427 0.080 Uiso 1 1 calc R . .
C67_2 C 0.8537(8) 0.2032(10) 0.7519(11) 0.066(4) Uani 1 1 d . . .
H67A_2 H 0.8944 0.2052 0.7263 0.082 Uiso 1 1 calc R . .
H6A7_2 H 0.8699 0.2620 0.8024 0.082 Uiso 1 1 calc R . .
O67_2 O 0.8542(6) 0.1314(8) 0.7963(8) 0.088(3) Uani 1 1 d . . .
O27_2 O 0.5279(5) 0.0381(6) 0.4472(6) 0.062(2) Uani 1 1 d . . .
O37_2 O 0.5486(5) 0.1328(7) 0.6381(7) 0.075(3) Uani 1 1 d . . .
O47_2 O 0.7101(5) 0.2670(6) 0.7647(6) 0.060(2) Uani 1 1 d . . .
O57_2 O 0.7543(5) 0.1100(6) 0.5894(6) 0.061(2) Uani 1 1 d . . .
W6_3 O 0.449(6) 0.894(7) 0.224(7) 0.37(4) Uiso 0.59 1 d P . 1
W6_3 O 0.5376(16) 0.9020(17) 0.2384(19) 0.082(7) Uiso 0.41 1 d P F 2
W61B_3 O 0.9998(15) 0.3441(17) 0.1205(18) 0.129(7) Uiso 0.65 1 d P . .
W13_3 O 0.4741(13) 0.0213(13) 0.7518(14) 0.100(5) Uiso 0.66 1 d P G 1
W13_3 O 0.532(6) 0.022(6) 0.769(7) 0.23(3) Uiso 0.34 1 d P H 2
W15_3 O 0.7910(11) 0.1719(12) 0.0771(13) 0.089(4) Uiso 0.64 1 d P . .
W17_3 O 0.479(3) 0.713(3) 0.050(4) 0.202(18) Uiso 0.62 1 d P I 1
W17_3 O 0.445(2) 0.730(2) 0.040(3) 0.090(9) Uiso 0.38 1 d P J 2
W20_3 O 0.597(3) 0.747(3) 1.097(3) 0.175(13) Uiso 0.52 1 d P . .
W21_3 O 0.669(5) 0.078(6) 0.891(7) 0.35(4) Uiso 0.58 1 d P K 1
W21_3 O 0.638(2) 0.056(2) 0.926(3) 0.111(9) Uiso 0.42 1 d P L 2
W67A_3 O 0.0336(9) 0.8087(11) 0.2114(11) 0.074(5) Uiso 0.79 1 d P M 1
W67A_3 O 0.017(3) 0.779(4) 0.220(3) 0.061(14) Uiso 0.21 1 d P N 2
W64B_3 O 0.9583(11) 0.6545(14) 0.2403(15) 0.070(6) Uiso 0.60 1 d P O 1
W64B_3 O 0.9678(19) 0.631(2) 0.265(2) 0.085(10) Uiso 0.40 1 d P P 2
W67B_3 O 0.9082(16) 0.1761(19) 0.0012(18) 0.103(7) Uiso 0.62 1 d P Q 1
W67B_3 O 0.884(2) 0.137(3) -0.015(2) 0.083(10) Uiso 0.38 1 d P R 2
W63B_3 O 0.0572(16) 0.0521(17) 0.679(2) 0.111(7) Uiso 0.57 1 d P S 1
W63B_3 O 0.089(2) 0.050(2) 0.738(3) 0.121(10) Uiso 0.43 1 d P T 2
W62A_3 O 0.0516(18) 0.495(2) 0.810(2) 0.141(8) Uiso 0.61 1 d P . .
W64A_3 O 0.195(3) 0.955(3) 0.721(3) 0.153(12) Uiso 0.61 1 d P U 1
W64A_3 O 0.155(5) 0.935(5) 0.700(6) 0.19(3) Uiso 0.39 1 d P V 2
W21B_3 O 0.5108(12) 0.1969(12) 0.9348(13) 0.097(5) Uiso 0.68 1 d P W 1
W21B_3 O 0.447(5) 0.210(5) 0.924(5) 0.18(2) Uiso 0.32 1 d P X 2
W25A_3 O 0.527(3) 0.968(4) 0.966(4) 0.225(18) Uiso 0.57 1 d P Y 1
W25A_3 O 0.565(2) 0.921(2) 1.002(2) 0.112(9) Uiso 0.43 1 d P Z 2
W26B_3 O 0.425(2) 0.979(2) 1.009(2) 0.156(9) Uiso 0.63 1 d P A 1
W26B_3 O 0.329(8) 0.971(9) 0.970(9) 0.32(5) Uiso 0.37 1 d P B 2
W63W_3 O -0.072(2) 0.046(2) 0.534(2) 0.177(11) Uiso 0.66 1 d P . .
W62W_3 O 0.070(3) 0.660(3) 0.929(3) 0.227(16) Uiso 0.66 1 d P . .
W66B_3 O -0.011(3) -0.082(3) 0.478(3) 0.210(14) Uiso 0.65 1 d P . .
W22A_3 O 0.339(3) 0.078(4) 0.847(4) 0.232(18) Uiso 0.62 1 d P C 1
W22A_3 O 0.359(5) 0.004(5) 0.818(6) 0.21(2) Uiso 0.38 1 d P D 2
W26W_3 O 0.380(2) 0.871(2) 1.164(3) 0.180(11) Uiso 0.66 1 d P . .
WO1_3 O 0.063(4) 0.763(4) 0.665(5) 0.103(17) Uiso 0.20 1 d P . .
WO2_3 O 0.251(6) -0.208(7) 0.944(8) 0.13(3) Uiso 0.15 1 d P . .
WO3_3 O 0.476(4) 1.008(4) 0.945(5) 0.065(16) Uiso 0.14 1 d P . .
WO6_3 O -0.057(6) 0.696(6) 0.752(7) 0.12(3) Uiso 0.16 1 d P . .
C1W_3 C 0.797(3) 0.043(3) 0.194(3) 0.070(10) Uiso 0.36 1 d P . .
C2W_3 C 0.852(3) -0.009(4) 0.181(4) 0.101(14) Uiso 0.38 1 d P . .
OW1_3 O 0.852(3) -0.077(4) 0.220(4) 0.089(14) Uiso 0.21 1 d P . .
S1_4 S -0.0414(18) 0.441(2) 0.581(2) 0.120 Uiso 0.11 1 d PG . .
O4_4 N -0.4960(17) 0.322(4) 0.307(3) 0.120 Uiso 0.11 1 d PG . .
O5_4 N -0.474(2) 0.540(3) 0.543(4) 0.120 Uiso 0.11 1 d PG . .
N4_4 O -0.479(2) 0.478(4) 0.361(4) 0.120 Uiso 0.11 1 d PG . .
N5_4 O -0.4865(19) 0.389(3) 0.461(3) 0.120 Uiso 0.11 1 d PG . .
C16_4 C -0.403(3) 0.565(4) 0.435(4) 0.120 Uiso 0.11 1 d PG . .
C17_4 C -0.4871(18) 0.392(4) 0.369(3) 0.120 Uiso 0.11 1 d PG . .
C18_4 C -0.500(2) 0.300(3) 0.478(4) 0.120 Uiso 0.11 1 d PG . .
C19_4 C -0.505(2) 0.322(4) 0.575(4) 0.120 Uiso 0.11 1 d PG . .
C20_4 C -0.492(2) 0.414(4) 0.610(4) 0.120 Uiso 0.11 1 d PG . .
C21_4 C -0.482(2) 0.459(3) 0.539(3) 0.120 Uiso 0.11 1 d PG . .
C22_4 C -0.524(3) 0.248(4) 0.616(6) 0.120 Uiso 0.11 1 d PG . .
C23_4 C -0.489(3) 0.469(5) 0.705(4) 0.120 Uiso 0.11 1 d PG . .
C24_4 C -0.400(3) 0.522(5) 0.784(4) 0.120 Uiso 0.11 1 d PG . .
C9_4 C -0.1377(17) 0.446(2) 0.530(2) 0.120 Uiso 0.11 1 d PG . .
C10_4 C -0.1853(19) 0.472(2) 0.452(2) 0.120 Uiso 0.11 1 d PG . .
C11_4 C -0.257(2) 0.497(3) 0.448(3) 0.120 Uiso 0.11 1 d PG . .
C12_4 C -0.2312(19) 0.468(3) 0.602(2) 0.120 Uiso 0.11 1 d PG . .
C13_4 C -0.2796(19) 0.495(2) 0.523(3) 0.120 Uiso 0.11 1 d PG . .
C14_4 C -0.1597(18) 0.444(3) 0.606(2) 0.120 Uiso 0.11 1 d PG . .
C15_4 C -0.363(2) 0.518(3) 0.515(3) 0.120 Uiso 0.11 1 d PG . .
N1_4 O 0.106(2) 0.427(3) 0.458(3) 0.120 Uiso 0.11 1 d PG . .
N2_4 O 0.0301(18) 0.466(2) 0.557(2) 0.120 Uiso 0.11 1 d PG . .
O3_4 N -0.003(2) 0.331(3) 0.435(3) 0.120 Uiso 0.11 1 d PG . .
O2_4 N -0.0327(18) 0.529(2) 0.616(3) 0.120 Uiso 0.11 1 d PG . .
O1_4 N -0.019(2) 0.385(3) 0.642(3) 0.120 Uiso 0.11 1 d PG . .
C8A_4 C 0.0464(19) 0.406(2) 0.490(3) 0.120 Uiso 0.11 1 d PG . .
C2_4 C 0.336(3) 0.454(4) 0.421(4) 0.120 Uiso 0.11 1 d PG . .
C3_4 C 0.297(3) 0.365(4) 0.432(4) 0.120 Uiso 0.11 1 d PG . .
C4_4 C 0.206(2) 0.352(4) 0.411(4) 0.120 Uiso 0.11 1 d PG . .
C5_4 C 0.199(2) 0.436(3) 0.479(3) 0.120 Uiso 0.11 1 d PG . .
C6_4 C 0.235(2) 0.524(4) 0.464(4) 0.120 Uiso 0.11 1 d PG . .
C7_4 C 0.326(2) 0.537(4) 0.486(5) 0.120 Uiso 0.11 1 d PG . .
C8_4 C 0.421(3) 0.463(5) 0.446(5) 0.120 Uiso 0.11 1 d PG . .
S1_5 S 0.0317(18) 0.542(2) 0.421(2) 0.120 Uiso 0.11 1 d PG . .
O4_5 N 0.495(2) 0.511(5) 0.668(3) 0.120 Uiso 0.11 1 d PG . .
O5_5 N 0.493(2) 0.552(4) 0.405(4) 0.120 Uiso 0.11 1 d PG . .
N4_5 O 0.5040(18) 0.620(4) 0.590(4) 0.120 Uiso 0.11 1 d PG . .
N5_5 O 0.484(2) 0.467(3) 0.510(4) 0.120 Uiso 0.11 1 d PG . .
C16_5 C 0.439(2) 0.650(3) 0.507(4) 0.120 Uiso 0.11 1 d PG . .
C17_5 C 0.494(2) 0.534(4) 0.597(3) 0.120 Uiso 0.11 1 d PG . .
C18_5 C 0.478(3) 0.372(4) 0.509(4) 0.120 Uiso 0.11 1 d PG . .
C19_5 C 0.477(3) 0.326(4) 0.413(5) 0.120 Uiso 0.11 1 d PG . .
C20_5 C 0.480(3) 0.388(4) 0.363(4) 0.120 Uiso 0.11 1 d PG . .
C21_5 C 0.485(2) 0.479(3) 0.424(4) 0.120 Uiso 0.11 1 d PG . .
C22_5 C 0.477(3) 0.228(4) 0.385(6) 0.120 Uiso 0.11 1 d PG . .
C23_5 C 0.478(3) 0.373(4) 0.263(4) 0.120 Uiso 0.11 1 d PG . .
C24_5 C 0.393(3) 0.367(5) 0.182(4) 0.120 Uiso 0.11 1 d PG . .
C9_5 C 0.1328(18) 0.561(2) 0.465(2) 0.120 Uiso 0.11 1 d PG . .
C10_5 C 0.2018(19) 0.636(2) 0.520(3) 0.120 Uiso 0.11 1 d PG . .
C11_5 C 0.2773(19) 0.635(2) 0.517(3) 0.120 Uiso 0.11 1 d PG . .
C12_5 C 0.2128(19) 0.481(2) 0.403(2) 0.120 Uiso 0.11 1 d PG . .
C13_5 C 0.2830(19) 0.558(2) 0.458(3) 0.120 Uiso 0.11 1 d PG . .
C14_5 C 0.1374(18) 0.483(2) 0.406(2) 0.120 Uiso 0.11 1 d PG . .
C15_5 C 0.3700(19) 0.554(3) 0.459(3) 0.120 Uiso 0.11 1 d PG . .
N1_5 O -0.120(2) 0.589(3) 0.501(3) 0.120 Uiso 0.11 1 d PG . .
N2_5 O -0.021(2) 0.605(3) 0.428(3) 0.120 Uiso 0.11 1 d PG . .
O3_5 N -0.006(2) 0.698(3) 0.574(4) 0.120 Uiso 0.11 1 d PG . .
O2_5 N 0.047(2) 0.577(3) 0.358(3) 0.120 Uiso 0.11 1 d PG . .
O1_5 N -0.0210(18) 0.452(2) 0.393(3) 0.120 Uiso 0.11 1 d PG . .
C8A_5 C -0.044(2) 0.627(3) 0.504(3) 0.120 Uiso 0.11 1 d PG . .
C2_5 C -0.294(3) 0.488(4) 0.596(5) 0.120 Uiso 0.11 1 d PG . .
C3_5 C -0.283(3) 0.438(4) 0.508(5) 0.120 Uiso 0.11 1 d PG . .
C4_5 C -0.191(3) 0.453(3) 0.531(4) 0.120 Uiso 0.11 1 d PG . .
C5_5 C -0.147(2) 0.557(3) 0.568(3) 0.120 Uiso 0.11 1 d PG . .
C6_5 C -0.156(3) 0.605(4) 0.658(4) 0.120 Uiso 0.11 1 d PG . .
C7_5 C -0.247(3) 0.591(4) 0.634(4) 0.120 Uiso 0.11 1 d PG . .
C8_5 C -0.380(3) 0.475(5) 0.568(6) 0.120 Uiso 0.11 1 d PG . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C11_1 O47_1 1.424(17) . ?
C11_1 O51_1 1.424(16) . ?
C11_1 C21_1 1.50(2) . ?
C21_1 O21_1 1.408(16) . ?
C21_1 C31_1 1.511(18) . ?
C31_1 O31_1 1.415(16) . ?
C31_1 C41_1 1.531(19) . ?
C41_1 O41_1 1.425(16) . ?
C41_1 C51_1 1.45(2) . ?
C51_1 O51_1 1.439(17) . ?
C51_1 C61_1 1.69(3) . ?
C61_1 O61_1 1.35(2) . ?
O41_1 C12_1 1.423(16) . ?
C12_1 O52_1 1.391(17) . ?
C12_1 C22_1 1.520(19) . ?
C22_1 O22_1 1.415(18) . ?
C22_1 C32_1 1.45(2) . ?
C32_1 O32_1 1.422(14) . ?
C32_1 C42_1 1.532(18) . ?
C42_1 O42_1 1.464(16) . ?
C42_1 C52_1 1.550(18) . ?
C52_1 O52_1 1.413(17) . ?
C52_1 C62_1 1.52(2) . ?
C62_1 O62_1 1.442(19) . ?
O42_1 C13_1 1.402(16) . ?
C13_1 O53_1 1.424(15) . ?
C13_1 C23_1 1.481(19) . ?
C23_1 O23_1 1.423(16) . ?
C23_1 C33_1 1.493(19) . ?
C33_1 O33_1 1.428(16) . ?
C33_1 C43_1 1.516(18) . ?
C43_1 O43_1 1.435(15) . ?
C43_1 C53_1 1.520(18) . ?
C53_1 O53_1 1.407(16) . ?
C53_1 C63_1 1.48(2) . ?
C63_1 O63_1 1.46(2) . ?
O43_1 C14_1 1.415(15) . ?
C14_1 O54_1 1.415(15) . ?
C14_1 C24_1 1.529(18) . ?
C24_1 O24_1 1.433(14) . ?
C24_1 C34_1 1.456(17) . ?
C34_1 O34_1 1.441(15) . ?
C34_1 C44_1 1.497(18) . ?
C44_1 O44_1 1.492(15) . ?
C44_1 C54_1 1.511(19) . ?
C54_1 O54_1 1.454(16) . ?
C54_1 C64_1 1.46(2) . ?
O64_1 C64_1 1.47(2) . ?
O44_1 C15_1 1.437(16) . ?
C15_1 O55_1 1.392(17) . ?
C15_1 C25_1 1.52(2) . ?
C25_1 O25_1 1.396(17) . ?
C25_1 C35_1 1.53(2) . ?
C35_1 O35_1 1.477(16) . ?
C35_1 C45_1 1.498(18) . ?
C45_1 O45_1 1.414(15) . ?
C45_1 C55_1 1.52(2) . ?
C55_1 C65_1 1.49(2) . ?
C55_1 O55_1 1.491(18) . ?
C65_1 O65_1 1.40(4) . ?
C65_1 O65_1 1.45(4) . ?
O45_1 C16_1 1.434(15) . ?
C16_1 O56_1 1.391(14) . ?
C16_1 C26_1 1.505(18) . ?
C26_1 O26_1 1.418(15) . ?
C26_1 C36_1 1.519(19) . ?
C36_1 O36_1 1.444(16) . ?
C36_1 C46_1 1.517(19) . ?
C46_1 O46_1 1.448(15) . ?
C46_1 C56_1 1.531(19) . ?
C56_1 O56_1 1.452(16) . ?
C56_1 C66_1 1.51(2) . ?
C66_1 O66_1 1.44(2) . ?
O46_1 C17_1 1.437(18) . ?
C17_1 O57_1 1.404(17) . ?
C17_1 C27_1 1.51(2) . ?
C27_1 C37_1 1.429(19) . ?
C27_1 O27_1 1.454(16) . ?
C37_1 O37_1 1.446(16) . ?
C37_1 C47_1 1.519(19) . ?
C47_1 O47_1 1.423(17) . ?
C47_1 C57_1 1.518(19) . ?
C57_1 O57_1 1.421(17) . ?
C57_1 C67_1 1.534(19) . ?
C67_1 O67_1 1.44(2) . ?
C11_2 O51_2 1.404(15) . ?
C11_2 O47_2 1.407(15) . ?
C11_2 C21_2 1.528(19) . ?
C21_2 O21_2 1.476(15) . ?
C21_2 C31_2 1.484(18) . ?
C31_2 O31_2 1.403(15) . ?
C31_2 C41_2 1.473(18) . ?
C41_2 O41_2 1.475(15) . ?
C41_2 C51_2 1.501(18) . ?
C51_2 O51_2 1.410(15) . ?
C51_2 C61_2 1.52(2) . ?
O61_2 C61_2 1.45(2) . ?
O41_2 C12_2 1.424(16) . ?
C12_2 O52_2 1.387(16) . ?
C12_2 C22_2 1.517(19) . ?
C22_2 O22_2 1.427(16) . ?
C22_2 C32_2 1.494(19) . ?
C32_2 O32_2 1.421(17) . ?
C32_2 C42_2 1.459(18) . ?
C42_2 O42_2 1.412(16) . ?
C42_2 C52_2 1.53(2) . ?
C52_2 O52_2 1.410(16) . ?
C52_2 C62_2 1.53(2) . ?
C62_2 O62_2 1.41(2) . ?
O42_2 C13_2 1.415(17) . ?
C13_2 O53_2 1.384(17) . ?
C13_2 C23_2 1.51(2) . ?
C23_2 O23_2 1.443(16) . ?
C23_2 C33_2 1.484(19) . ?
C33_2 O33_2 1.438(14) . ?
C33_2 C43_2 1.541(18) . ?
C43_2 O43_2 1.446(15) . ?
C43_2 C53_2 1.509(18) . ?
C53_2 O53_2 1.453(18) . ?
C53_2 C63_2 1.48(2) . ?
C63_2 O63_2 1.45(2) . ?
O43_2 C14_2 1.394(16) . ?
C14_2 O54_2 1.420(17) . ?
C14_2 C24_2 1.538(19) . ?
C24_2 O24_2 1.426(17) . ?
C24_2 C34_2 1.53(2) . ?
C34_2 O34_2 1.434(16) . ?
C34_2 C44_2 1.526(18) . ?
C54_2 O54_2 1.443(18) . ?
C54_2 C64_2 1.49(2) . ?
C54_2 C44_2 1.51(2) . ?
C44_2 O44_2 1.412(16) . ?
C64_2 O64_2 1.30(9) . ?
C64_2 O64_2 1.33(3) . ?
O44_2 C15_2 1.407(15) . ?
C15_2 O55_2 1.390(15) . ?
C15_2 C25_2 1.548(18) . ?
C25_2 O25_2 1.396(15) . ?
C25_2 C35_2 1.504(18) . ?
C35_2 O35_2 1.410(16) . ?
C35_2 C45_2 1.541(18) . ?
C45_2 O45_2 1.413(15) . ?
C45_2 C55_2 1.538(19) . ?
C55_2 O55_2 1.438(15) . ?
C55_2 C65_2 1.53(2) . ?
C65_2 O65_2 1.408(19) . ?
O45_2 C16_2 1.420(18) . ?
C16_2 O56_2 1.365(19) . ?
C16_2 C26_2 1.53(2) . ?
C26_2 O26_2 1.413(18) . ?
C26_2 C36_2 1.495(19) . ?
C36_2 O36_2 1.428(15) . ?
C36_2 C46_2 1.560(19) . ?
C46_2 O46_2 1.434(16) . ?
C46_2 C56_2 1.51(2) . ?
C56_2 O56_2 1.452(17) . ?
C56_2 C66_2 1.50(2) . ?
C66_2 O66_2 1.40(3) . ?
C66_2 O66_2 1.58(5) . ?
O46_2 C17_2 1.410(15) . ?
C17_2 O57_2 1.404(15) . ?
C17_2 C27_2 1.484(17) . ?
C27_2 O27_2 1.420(15) . ?
C27_2 C37_2 1.516(18) . ?
C37_2 O37_2 1.459(15) . ?
C37_2 C47_2 1.474(17) . ?
C47_2 O47_2 1.456(15) . ?
C47_2 C57_2 1.523(18) . ?
C57_2 O57_2 1.426(17) . ?
C57_2 C67_2 1.540(19) . ?
C67_2 O67_2 1.428(18) . ?
W6_3 W26W_3 1.17(9) 1_554 ?
W25A_3 WO3_3 1.18(7) . ?
W26W_3 W6_3 1.17(9) 1_556 ?
WO1_3 O3_5 1.46(7) . ?
WO6_3 C6_5 1.87(10) . ?
C1W_3 C2W_3 1.43(7) . ?
C2W_3 OW1_3 1.34(7) . ?
S1_4 O2_4 1.3061 . ?
S1_4 O1_4 1.4190 . ?
S1_4 N2_4 1.5056 . ?
S1_4 C9_4 1.6401 . ?
O4_4 C23_5 1.20(11) 1_455 ?
O4_4 C17_4 1.2104 . ?
O4_4 C20_5 1.43(8) 1_455 ?
O4_4 C19_5 1.87(9) 1_455 ?
O5_4 N5_5 1.13(9) 1_455 ?
O5_4 C21_4 1.2274 . ?
O5_4 C17_5 1.20(7) 1_455 ?
O5_4 N4_5 1.49(7) 1_455 ?
O5_4 C21_5 1.66(10) 1_455 ?
O5_4 C8_4 1.8760 1_455 ?
N4_4 C17_4 1.3486 . ?
N4_4 C21_5 1.37(7) 1_455 ?
N4_4 O5_5 1.49(8) 1_455 ?
N4_4 C20_5 1.48(9) 1_455 ?
N4_4 C16_4 1.5805 . ?
N4_4 C23_5 1.75(10) 1_455 ?
N5_4 C19_5 1.01(9) 1_455 ?
N5_4 C18_5 1.20(7) 1_455 ?
N5_4 C20_5 1.39(10) 1_455 ?
N5_4 C21_4 1.3876 . ?
N5_4 C17_4 1.4340 . ?
N5_4 C18_4 1.4573 . ?
N5_4 N5_5 1.57(8) 1_455 ?
N5_4 C21_5 1.70(9) 1_455 ?
C16_4 C15_4 1.5732 . ?
C16_4 O5_5 1.73(4) 1_455 ?
C17_4 C20_5 0.56(4) 1_455 ?
C17_4 C23_5 1.44(9) 1_455 ?
C17_4 C19_5 1.53(9) 1_455 ?
C17_4 C21_5 1.70(8) 1_455 ?
C18_4 C19_5 1.12(11) 1_455 ?
C18_4 C18_5 1.32(9) 1_455 ?
C18_4 C22_5 1.46(11) 1_455 ?
C18_4 C19_4 1.5004 . ?
C19_4 C18_5 1.37(10) 1_455 ?
C19_4 C20_4 1.3554 . ?
C19_4 C22_4 1.4866 . ?
C20_4 C18_5 1.39(11) 1_455 ?
C20_4 C21_4 1.4806 . ?
C20_4 C23_4 1.4926 . ?
C20_4 O4_5 1.67(10) 1_455 ?
C20_4 N5_5 1.85(9) 1_455 ?
C20_4 C17_5 1.95(10) 1_455 ?
C21_4 N5_5 0.67(8) 1_455 ?
C21_4 C18_5 1.30(9) 1_455 ?
C21_4 C17_5 1.55(8) 1_455 ?
C21_4 C21_5 1.75(9) 1_455 ?
C21_4 C8_4 1.8157 1_455 ?
C21_4 C8_5 1.68(5) . ?
C23_4 O4_5 0.97(10) 1_455 ?
C23_4 C24_4 1.5257 . ?
C23_4 C17_5 2.08(10) 1_455 ?
C24_4 O4_5 1.99(10) 1_455 ?
C9_4 C4_5 1.01(4) . ?
C9_4 C10_4 1.3739 . ?
C9_4 C14_4 1.3818 . ?
C9_4 C5_5 1.76(5) . ?
C9_4 O2_4 1.8694 . ?
C10_4 C11_4 1.4046 . ?
C10_4 C4_5 1.36(5) . ?
C10_4 N1_5 1.80(6) . ?
C10_4 C5_5 1.76(6) . ?
C11_4 C13_4 1.3783 . ?
C11_4 C3_5 1.57(6) . ?
C11_4 C4_5 1.72(6) . ?
C12_4 C3_5 1.29(7) . ?
C12_4 C2_5 1.22(5) . ?
C12_4 C13_4 1.3982 . ?
C12_4 C14_4 1.4017 . ?
C12_4 C4_5 1.54(5) . ?
C12_4 C7_5 1.97(7) . ?
C12_4 C5_5 2.18(5) . ?
C13_4 C3_5 0.85(6) . ?
C13_4 C15_4 1.5924 . ?
C13_4 C2_5 1.29(6) . ?
C13_4 C4_5 1.81(4) . ?
C13_4 C7_5 1.81(7) . ?
C14_4 C4_5 1.12(6) . ?
C14_4 C5_5 1.97(6) . ?
C14_4 C3_5 2.13(6) . ?
C15_4 C8_5 1.25(7) . ?
C15_4 C2_5 1.60(7) . ?
N1_4 C14_5 1.49(5) . ?
N1_4 C8A_4 1.3864 . ?
N1_4 C5_4 1.5769 . ?
N1_4 C9_5 2.01(5) . ?
N2_4 C8A_4 1.3973 . ?
O3_4 C8A_4 1.2148 . ?
O3_4 O1_5 2.14(6) . ?
O2_4 C5_5 2.08(5) . ?
C8A_4 O1_5 1.89(5) . ?
C2_4 C15_5 1.46(8) . ?
C2_4 C8_4 1.4103 . ?
C2_4 C3_4 1.5166 . ?
C2_4 C7_4 1.5318 . ?
C2_4 C13_5 2.10(6) . ?
C3_4 C4_4 1.5339 . ?
C4_4 C5_4 1.5342 . ?
C4_4 C12_5 2.02(7) . ?
C5_4 C12_5 1.56(5) . ?
C5_4 C14_5 1.65(5) . ?
C5_4 C6_4 1.5069 . ?
C6_4 C13_5 0.99(4) . ?
C6_4 C12_5 0.91(6) . ?
C6_4 C11_5 1.63(6) . ?
C6_4 C7_4 1.5280 . ?
C6_4 C14_5 1.57(5) . ?
C6_4 C10_5 2.07(6) . ?
C6_4 C9_5 2.05(4) . ?
C7_4 C13_5 0.89(6) . ?
C7_4 C15_5 1.06(4) . ?
C7_4 C11_5 1.95(6) . ?
C7_4 C12_5 1.87(5) . ?
C8_4 N5_5 1.16(7) . ?
C8_4 C21_5 1.35(4) . ?
C8_4 C15_5 1.83(7) . ?
C8_4 O5_4 1.8760 1_655 ?
C8_4 C21_4 1.8157 1_655 ?
C8_4 C17_5 2.09(8) . ?
S1_5 O2_5 1.3067 . ?
S1_5 O1_5 1.4183 . ?
S1_5 N2_5 1.5055 . ?
S1_5 C9_5 1.6407 . ?
O4_5 C23_4 0.97(9) 1_655 ?
O4_5 C17_5 1.2106 . ?
O4_5 C20_4 1.67(9) 1_655 ?
O4_5 C24_4 1.99(6) 1_655 ?
O5_5 C21_5 1.2278 . ?
O5_5 N4_4 1.49(8) 1_655 ?
O5_5 C16_4 1.73(5) 1_655 ?
N4_5 C17_5 1.3482 . ?
N4_5 O5_4 1.49(8) 1_655 ?
N4_5 C16_5 1.5803 . ?
N5_5 C21_4 0.67(6) 1_655 ?
N5_5 O5_4 1.13(9) 1_655 ?
N5_5 C21_5 1.3879 . ?
N5_5 C17_5 1.4336 . ?
N5_5 C18_5 1.4570 . ?
N5_5 N5_4 1.57(7) 1_655 ?
N5_5 C20_4 1.85(8) 1_655 ?
C16_5 C15_5 1.5733 . ?
C17_5 O5_4 1.20(7) 1_655 ?
C17_5 C21_4 1.55(8) 1_655 ?
C17_5 C20_4 1.95(9) 1_655 ?
C17_5 C23_4 2.08(9) 1_655 ?
C18_5 N5_4 1.20(7) 1_655 ?
C18_5 C19_4 1.37(9) 1_655 ?
C18_5 C21_4 1.30(10) 1_655 ?
C18_5 C18_4 1.32(7) 1_655 ?
C18_5 C20_4 1.39(9) 1_655 ?
C18_5 C19_5 1.5001 . ?
C19_5 N5_4 1.01(10) 1_655 ?
C19_5 C18_4 1.12(10) 1_655 ?
C19_5 C20_5 1.3555 . ?
C19_5 C22_5 1.4859 . ?
C19_5 C17_4 1.53(9) 1_655 ?
C19_5 O4_4 1.87(8) 1_655 ?
C20_5 C17_4 0.56(5) 1_655 ?
C20_5 N5_4 1.39(9) 1_655 ?
C20_5 O4_4 1.43(7) 1_655 ?
C20_5 C21_5 1.4806 . ?
C20_5 C23_5 1.4929 . ?
C20_5 N4_4 1.48(10) 1_655 ?
C21_5 N4_4 1.37(6) 1_655 ?
C21_5 O5_4 1.66(9) 1_655 ?
C21_5 N5_4 1.70(9) 1_655 ?
C21_5 C21_4 1.75(9) 1_655 ?
C21_5 C17_4 1.70(8) 1_655 ?
C22_5 C18_4 1.46(10) 1_655 ?
C23_5 O4_4 1.20(11) 1_655 ?
C23_5 C17_4 1.44(9) 1_655 ?
C23_5 C24_5 1.5255 . ?
C23_5 N4_4 1.75(10) 1_655 ?
C9_5 C10_5 1.3742 . ?
C9_5 C14_5 1.3813 . ?
C9_5 O2_5 1.8701 . ?
C10_5 C11_5 1.4042 . ?
C11_5 C13_5 1.3789 . ?
C12_5 C13_5 1.3979 . ?
C12_5 C14_5 1.4015 . ?
C13_5 C15_5 1.5926 . ?
N1_5 C8A_5 1.3865 . ?
N1_5 C5_5 1.4492 . ?
N2_5 C8A_5 1.3970 . ?
O3_5 C8A_5 1.2151 . ?
C2_5 C8_5 1.4120 . ?
C2_5 C3_5 1.5167 . ?
C2_5 C7_5 1.5316 . ?
C3_5 C4_5 1.5336 . ?
C4_5 C5_5 1.5336 . ?
C5_5 C6_5 1.5063 . ?
C6_5 C7_5 1.5274 . ?

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
O47_1 C11_1 O51_1 111.3(11) . . ?
O47_1 C11_1 C21_1 108.2(10) . . ?
O51_1 C11_1 C21_1 109.9(11) . . ?
O21_1 C21_1 C11_1 111.6(11) . . ?
O21_1 C21_1 C31_1 111.2(11) . . ?
C11_1 C21_1 C31_1 110.6(11) . . ?
O31_1 C31_1 C21_1 111.3(11) . . ?
O31_1 C31_1 C41_1 110.3(11) . . ?
C21_1 C31_1 C41_1 109.2(10) . . ?
O41_1 C41_1 C51_1 110.2(12) . . ?
O41_1 C41_1 C31_1 108.5(10) . . ?
C51_1 C41_1 C31_1 111.0(12) . . ?
O51_1 C51_1 C41_1 113.0(12) . . ?
O51_1 C51_1 C61_1 99.0(10) . . ?
C41_1 C51_1 C61_1 109.0(13) . . ?
O61_1 C61_1 C51_1 106.1(18) . . ?
C41_1 O41_1 C12_1 120.3(10) . . ?
C11_1 O51_1 C51_1 113.1(9) . . ?
O52_1 C12_1 O41_1 111.3(12) . . ?
O52_1 C12_1 C22_1 110.4(11) . . ?
O41_1 C12_1 C22_1 107.5(10) . . ?
O22_1 C22_1 C32_1 112.6(11) . . ?
O22_1 C22_1 C12_1 109.9(11) . . ?
C32_1 C22_1 C12_1 110.1(12) . . ?
O32_1 C32_1 C22_1 113.6(11) . . ?
O32_1 C32_1 C42_1 106.6(10) . . ?
C22_1 C32_1 C42_1 108.9(11) . . ?
O42_1 C42_1 C32_1 108.6(10) . . ?
O42_1 C42_1 C52_1 108.3(10) . . ?
C32_1 C42_1 C52_1 110.2(11) . . ?
O52_1 C52_1 C62_1 106.5(11) . . ?
O52_1 C52_1 C42_1 109.9(11) . . ?
C62_1 C52_1 C42_1 111.5(12) . . ?
O62_1 C62_1 C52_1 110.9(11) . . ?
C12_1 O52_1 C52_1 115.7(10) . . ?
C13_1 O42_1 C42_1 118.3(10) . . ?
O42_1 C13_1 O53_1 109.1(10) . . ?
O42_1 C13_1 C23_1 110.4(10) . . ?
O53_1 C13_1 C23_1 110.9(11) . . ?
O23_1 C23_1 C13_1 110.7(11) . . ?
O23_1 C23_1 C33_1 110.5(11) . . ?
C13_1 C23_1 C33_1 111.1(11) . . ?
O33_1 C33_1 C23_1 112.4(11) . . ?
O33_1 C33_1 C43_1 108.1(11) . . ?
C23_1 C33_1 C43_1 108.4(11) . . ?
O43_1 C43_1 C33_1 109.4(10) . . ?
O43_1 C43_1 C53_1 110.0(10) . . ?
C33_1 C43_1 C53_1 111.3(11) . . ?
O53_1 C53_1 C63_1 108.2(11) . . ?
O53_1 C53_1 C43_1 110.5(10) . . ?
C63_1 C53_1 C43_1 115.9(12) . . ?
O63_1 C63_1 C53_1 108.0(13) . . ?
C14_1 O43_1 C43_1 118.1(10) . . ?
C53_1 O53_1 C13_1 115.3(10) . . ?
O43_1 C14_1 O54_1 112.5(9) . . ?
O43_1 C14_1 C24_1 105.9(10) . . ?
O54_1 C14_1 C24_1 109.6(10) . . ?
O24_1 C24_1 C34_1 114.0(10) . . ?
O24_1 C24_1 C14_1 110.0(10) . . ?
C34_1 C24_1 C14_1 111.4(10) . . ?
O34_1 C34_1 C24_1 111.6(10) . . ?
O34_1 C34_1 C44_1 109.0(10) . . ?
C24_1 C34_1 C44_1 109.6(10) . . ?
O44_1 C44_1 C34_1 106.5(10) . . ?
O44_1 C44_1 C54_1 106.5(10) . . ?
C34_1 C44_1 C54_1 114.1(11) . . ?
O54_1 C54_1 C64_1 106.1(11) . . ?
O54_1 C54_1 C44_1 109.1(10) . . ?
C64_1 C54_1 C44_1 113.4(12) . . ?
C14_1 O54_1 C54_1 114.8(9) . . ?
C15_1 O44_1 C44_1 116.6(9) . . ?
C54_1 C64_1 O64_1 112.8(12) . . ?
O55_1 C15_1 O44_1 109.9(11) . . ?
O55_1 C15_1 C25_1 112.0(11) . . ?
O44_1 C15_1 C25_1 107.9(11) . . ?
O25_1 C25_1 C15_1 111.5(11) . . ?
O25_1 C25_1 C35_1 111.2(12) . . ?
C15_1 C25_1 C35_1 107.1(12) . . ?
O35_1 C35_1 C45_1 108.4(10) . . ?
O35_1 C35_1 C25_1 108.4(11) . . ?
C45_1 C35_1 C25_1 110.5(11) . . ?
O45_1 C45_1 C35_1 109.6(11) . . ?
O45_1 C45_1 C55_1 107.8(10) . . ?
C35_1 C45_1 C55_1 109.4(11) . . ?
C65_1 C55_1 O55_1 103.4(13) . . ?
C65_1 C55_1 C45_1 114.7(13) . . ?
O55_1 C55_1 C45_1 108.2(11) . . ?
O65_1 C65_1 O65_1 121(3) . . ?
O65_1 C65_1 C55_1 108(2) . . ?
O65_1 C65_1 C55_1 110.9(18) . . ?
C15_1 O55_1 C55_1 113.6(10) . . ?
C45_1 O45_1 C16_1 119.0(9) . . ?
O56_1 C16_1 O45_1 112.0(10) . . ?
O56_1 C16_1 C26_1 111.2(10) . . ?
O45_1 C16_1 C26_1 108.3(9) . . ?
O26_1 C26_1 C16_1 111.7(10) . . ?
O26_1 C26_1 C36_1 110.5(10) . . ?
C16_1 C26_1 C36_1 108.4(11) . . ?
O36_1 C36_1 C46_1 109.9(11) . . ?
O36_1 C36_1 C26_1 109.1(11) . . ?
C46_1 C36_1 C26_1 108.7(10) . . ?
O46_1 C46_1 C36_1 107.4(10) . . ?
O46_1 C46_1 C56_1 107.3(10) . . ?
C36_1 C46_1 C56_1 111.0(11) . . ?
O56_1 C56_1 C66_1 106.6(11) . . ?
O56_1 C56_1 C46_1 109.6(11) . . ?
C66_1 C56_1 C46_1 111.6(12) . . ?
O66_1 C66_1 C56_1 113.7(13) . . ?
C17_1 O46_1 C46_1 117.0(10) . . ?
C16_1 O56_1 C56_1 114.6(9) . . ?
O57_1 C17_1 O46_1 111.1(13) . . ?
O57_1 C17_1 C27_1 108.5(11) . . ?
O46_1 C17_1 C27_1 108.8(11) . . ?
C37_1 C27_1 O27_1 110.4(11) . . ?
C37_1 C27_1 C17_1 111.5(12) . . ?
O27_1 C27_1 C17_1 109.2(10) . . ?
C27_1 C37_1 O37_1 113.2(11) . . ?
C27_1 C37_1 C47_1 110.1(11) . . ?
O37_1 C37_1 C47_1 106.9(10) . . ?
O47_1 C47_1 C37_1 109.4(11) . . ?
O47_1 C47_1 C57_1 110.4(11) . . ?
C37_1 C47_1 C57_1 107.6(11) . . ?
O57_1 C57_1 C47_1 112.6(12) . . ?
O57_1 C57_1 C67_1 104.7(11) . . ?
C47_1 C57_1 C67_1 112.2(11) . . ?
O67_1 C67_1 C57_1 108.6(12) . . ?
C11_1 O47_1 C47_1 118.1(10) . . ?
C17_1 O57_1 C57_1 114.5(10) . . ?
O51_2 C11_2 O47_2 110.2(10) . . ?
O51_2 C11_2 C21_2 106.9(10) . . ?
O47_2 C11_2 C21_2 110.3(10) . . ?
O21_2 C21_2 C31_2 110.3(10) . . ?
O21_2 C21_2 C11_2 107.1(10) . . ?
C31_2 C21_2 C11_2 111.7(11) . . ?
O31_2 C31_2 C21_2 112.0(10) . . ?
O31_2 C31_2 C41_2 112.0(10) . . ?
C21_2 C31_2 C41_2 106.2(10) . . ?
O41_2 C41_2 C31_2 106.2(10) . . ?
O41_2 C41_2 C51_2 109.3(10) . . ?
C31_2 C41_2 C51_2 114.3(11) . . ?
O51_2 C51_2 C41_2 109.2(9) . . ?
O51_2 C51_2 C61_2 106.5(12) . . ?
C41_2 C51_2 C61_2 114.3(11) . . ?
O61_2 C61_2 C51_2 109.3(11) . . ?
C12_2 O41_2 C41_2 118.5(10) . . ?
C11_2 O51_2 C51_2 116.8(10) . . ?
O52_2 C12_2 O41_2 111.1(11) . . ?
O52_2 C12_2 C22_2 110.2(10) . . ?
O41_2 C12_2 C22_2 106.6(10) . . ?
O22_2 C22_2 C32_2 114.2(11) . . ?
O22_2 C22_2 C12_2 110.5(10) . . ?
C32_2 C22_2 C12_2 111.7(12) . . ?
O32_2 C32_2 C42_2 111.4(11) . . ?
O32_2 C32_2 C22_2 110.3(11) . . ?
C42_2 C32_2 C22_2 110.7(11) . . ?
O42_2 C42_2 C32_2 110.5(11) . . ?
O42_2 C42_2 C52_2 109.2(10) . . ?
C32_2 C42_2 C52_2 110.4(11) . . ?
O52_2 C52_2 C62_2 104.9(11) . . ?
O52_2 C52_2 C42_2 111.8(11) . . ?
C62_2 C52_2 C42_2 112.8(12) . . ?
O62_2 C62_2 C52_2 110.4(14) . . ?
C13_2 O42_2 C42_2 120.0(10) . . ?
C12_2 O52_2 C52_2 114.8(10) . . ?
O53_2 C13_2 O42_2 113.6(13) . . ?
O53_2 C13_2 C23_2 110.2(11) . . ?
O42_2 C13_2 C23_2 107.2(11) . . ?
O23_2 C23_2 C33_2 109.6(11) . . ?
O23_2 C23_2 C13_2 110.4(11) . . ?
C33_2 C23_2 C13_2 110.1(12) . . ?
O33_2 C33_2 C23_2 112.3(11) . . ?
O33_2 C33_2 C43_2 108.6(10) . . ?
C23_2 C33_2 C43_2 106.8(10) . . ?
O43_2 C43_2 C53_2 110.8(10) . . ?
O43_2 C43_2 C33_2 106.4(9) . . ?
C53_2 C43_2 C33_2 112.3(10) . . ?
O53_2 C53_2 C63_2 104.9(12) . . ?
O53_2 C53_2 C43_2 110.9(10) . . ?
C63_2 C53_2 C43_2 114.1(12) . . ?
O63_2 C63_2 C53_2 110.7(14) . . ?
C14_2 O43_2 C43_2 118.4(10) . . ?
C13_2 O53_2 C53_2 113.9(10) . . ?
O43_2 C14_2 O54_2 111.4(12) . . ?
O43_2 C14_2 C24_2 108.1(10) . . ?
O54_2 C14_2 C24_2 109.2(11) . . ?
O24_2 C24_2 C34_2 112.3(10) . . ?
O24_2 C24_2 C14_2 109.6(11) . . ?
C34_2 C24_2 C14_2 110.4(12) . . ?
O34_2 C34_2 C24_2 108.5(11) . . ?
O34_2 C34_2 C44_2 109.2(11) . . ?
C24_2 C34_2 C44_2 107.9(10) . . ?
O54_2 C54_2 C64_2 106.6(13) . . ?
O54_2 C54_2 C44_2 111.2(12) . . ?
C64_2 C54_2 C44_2 110.8(13) . . ?
O44_2 C44_2 C54_2 110.8(11) . . ?
O44_2 C44_2 C34_2 107.3(10) . . ?
C54_2 C44_2 C34_2 108.7(11) . . ?
O64_2 C64_2 O64_2 91(4) . . ?
O64_2 C64_2 C54_2 114(4) . . ?
O64_2 C64_2 C54_2 115.4(18) . . ?
C14_2 O54_2 C54_2 113.3(10) . . ?
C15_2 O44_2 C44_2 118.2(10) . . ?
O55_2 C15_2 O44_2 111.7(10) . . ?
O55_2 C15_2 C25_2 110.6(11) . . ?
O44_2 C15_2 C25_2 106.0(9) . . ?
O25_2 C25_2 C35_2 112.3(9) . . ?
O25_2 C25_2 C15_2 111.8(10) . . ?
C35_2 C25_2 C15_2 109.8(10) . . ?
O35_2 C35_2 C25_2 112.1(11) . . ?
O35_2 C35_2 C45_2 107.5(10) . . ?
C25_2 C35_2 C45_2 111.1(10) . . ?
O45_2 C45_2 C35_2 107.1(10) . . ?
O45_2 C45_2 C55_2 109.2(11) . . ?
C35_2 C45_2 C55_2 110.2(10) . . ?
O55_2 C55_2 C65_2 105.6(10) . . ?
O55_2 C55_2 C45_2 111.2(10) . . ?
C65_2 C55_2 C45_2 111.8(11) . . ?
O65_2 C65_2 C55_2 113.0(12) . . ?
C45_2 O45_2 C16_2 117.7(10) . . ?
C15_2 O55_2 C55_2 116.0(9) . . ?
O56_2 C16_2 O45_2 111.6(14) . . ?
O56_2 C16_2 C26_2 112.1(12) . . ?
O45_2 C16_2 C26_2 107.0(12) . . ?
O26_2 C26_2 C36_2 112.6(12) . . ?
O26_2 C26_2 C16_2 112.1(12) . . ?
C36_2 C26_2 C16_2 109.8(12) . . ?
O36_2 C36_2 C26_2 109.9(10) . . ?
O36_2 C36_2 C46_2 110.8(10) . . ?
C26_2 C36_2 C46_2 109.3(11) . . ?
O46_2 C46_2 C56_2 110.3(11) . . ?
O46_2 C46_2 C36_2 106.6(10) . . ?
C56_2 C46_2 C36_2 109.0(11) . . ?
O56_2 C56_2 C46_2 110.1(12) . . ?
O56_2 C56_2 C66_2 105.9(12) . . ?
C46_2 C56_2 C66_2 110.6(13) . . ?
O66_2 C66_2 C56_2 113.0(17) . . ?
O66_2 C66_2 O66_2 116(2) . . ?
C56_2 C66_2 O66_2 112(2) . . ?
C17_2 O46_2 C46_2 118.5(10) . . ?
C16_2 O56_2 C56_2 114.9(10) . . ?
O57_2 C17_2 O46_2 112.2(10) . . ?
O57_2 C17_2 C27_2 112.1(10) . . ?
O46_2 C17_2 C27_2 106.9(10) . . ?
O27_2 C27_2 C17_2 112.2(9) . . ?
O27_2 C27_2 C37_2 111.8(10) . . ?
C17_2 C27_2 C37_2 109.6(10) . . ?
O37_2 C37_2 C47_2 110.2(10) . . ?
O37_2 C37_2 C27_2 108.5(10) . . ?
C47_2 C37_2 C27_2 108.6(10) . . ?
O47_2 C47_2 C37_2 108.8(10) . . ?
O47_2 C47_2 C57_2 106.9(10) . . ?
C37_2 C47_2 C57_2 111.7(10) . . ?
O57_2 C57_2 C47_2 111.2(11) . . ?
O57_2 C57_2 C67_2 105.7(11) . . ?
C47_2 C57_2 C67_2 114.1(11) . . ?
O67_2 C67_2 C57_2 112.3(11) . . ?
C11_2 O47_2 C47_2 118.9(10) . . ?
C17_2 O57_2 C57_2 113.4(9) . . ?
OW1_3 C2W_3 C1W_3 112(4) . . ?
O2_4 S1_4 O1_4 123.0 . . ?
O2_4 S1_4 N2_4 89.4 . . ?
O1_4 S1_4 N2_4 105.5 . . ?
O2_4 S1_4 C9_4 77.9 . . ?
O1_4 S1_4 C9_4 120.4 . . ?
N2_4 S1_4 C9_4 132.0 . . ?
C23_5 O4_4 C17_4 73(4) 1_455 . ?
C23_5 O4_4 C20_5 69(5) 1_455 1_455 ?
C17_4 O4_4 C20_5 23(2) . 1_455 ?
C23_5 O4_4 C19_5 112(5) 1_455 1_455 ?
C17_4 O4_4 C19_5 55(3) . 1_455 ?
C20_5 O4_4 C19_5 46(3) 1_455 1_455 ?
N5_5 O5_4 C21_4 33(4) 1_455 . ?
N5_5 O5_4 C17_5 76(4) 1_455 1_455 ?
C21_4 O5_4 C17_5 79(5) . 1_455 ?
N5_5 O5_4 N4_5 123(3) 1_455 1_455 ?
C21_4 O5_4 N4_5 138(3) . 1_455 ?
C17_5 O5_4 N4_5 59(3) 1_455 1_455 ?
N5_5 O5_4 C21_5 56(4) 1_455 1_455 ?
C21_4 O5_4 C21_5 73(3) . 1_455 ?
C17_5 O5_4 C21_5 126(6) 1_455 1_455 ?
N4_5 O5_4 C21_5 129(5) 1_455 1_455 ?
N5_5 O5_4 C8_4 36(4) 1_455 1_455 ?
C21_4 O5_4 C8_4 67.9 . 1_455 ?
C17_5 O5_4 C8_4 82(5) 1_455 1_455 ?
N4_5 O5_4 C8_4 101(3) 1_455 1_455 ?
C21_5 O5_4 C8_4 44.5(17) 1_455 1_455 ?
C17_4 N4_4 C21_5 77(4) . 1_455 ?
C17_4 N4_4 O5_5 128(3) . 1_455 ?
C21_5 N4_4 O5_5 51(3) 1_455 1_455 ?
C17_4 N4_4 C20_5 22(2) . 1_455 ?
C21_5 N4_4 C20_5 63(3) 1_455 1_455 ?
O5_5 N4_4 C20_5 110(4) 1_455 1_455 ?
C17_4 N4_4 C16_4 125.1 . . ?
C21_5 N4_4 C16_4 94(4) 1_455 . ?
O5_5 N4_4 C16_4 68(3) 1_455 . ?
C20_5 N4_4 C16_4 138(4) 1_455 . ?
C17_4 N4_4 C23_5 53(4) . 1_455 ?
C21_5 N4_4 C23_5 112(5) 1_455 1_455 ?
O5_5 N4_4 C23_5 139(3) 1_455 1_455 ?
C20_5 N4_4 C23_5 54(3) 1_455 1_455 ?
C16_4 N4_4 C23_5 151.0(16) . 1_455 ?
C19_5 N5_4 C18_5 85(4) 1_455 1_455 ?
C19_5 N5_4 C20_5 67(5) 1_455 1_455 ?
C18_5 N5_4 C20_5 129(5) 1_455 1_455 ?
C19_5 N5_4 C21_4 142(3) 1_455 . ?
C18_5 N5_4 C21_4 59(5) 1_455 . ?
C20_5 N5_4 C21_4 124(4) 1_455 . ?
C19_5 N5_4 C17_4 75(6) 1_455 . ?
C18_5 N5_4 C17_4 151(5) 1_455 . ?
C20_5 N5_4 C17_4 22.9(17) 1_455 . ?
C21_4 N5_4 C17_4 130.2 . . ?
C19_5 N5_4 C18_4 50(6) 1_455 . ?
C18_5 N5_4 C18_4 58(4) 1_455 . ?
C20_5 N5_4 C18_4 116(4) 1_455 . ?
C21_4 N5_4 C18_4 111.4 . . ?
C17_4 N5_4 C18_4 118.2 . . ?
C19_5 N5_4 N5_5 127(4) 1_455 1_455 ?
C18_5 N5_4 N5_5 62(3) 1_455 1_455 ?
C20_5 N5_4 N5_5 102(5) 1_455 1_455 ?
C21_4 N5_4 N5_5 25(3) . 1_455 ?
C17_4 N5_4 N5_5 115(3) . 1_455 ?
C18_4 N5_4 N5_5 120(3) . 1_455 ?
C19_5 N5_4 C21_5 114(7) 1_455 1_455 ?
C18_5 N5_4 C21_5 107(4) 1_455 1_455 ?
C20_5 N5_4 C21_5 56(3) 1_455 1_455 ?
C21_4 N5_4 C21_5 68(3) . 1_455 ?
C17_4 N5_4 C21_5 65(3) . 1_455 ?
C18_4 N5_4 C21_5 155.9(19) . 1_455 ?
N5_5 N5_4 C21_5 50(3) 1_455 1_455 ?
C15_4 C16_4 N4_4 95.5 . . ?
C15_4 C16_4 O5_5 111(3) . 1_455 ?
N4_4 C16_4 O5_5 53(3) . 1_455 ?
C20_5 C17_4 O4_4 101(9) 1_455 . ?
C20_5 C17_4 N4_4 92(10) 1_455 . ?
O4_4 C17_4 N4_4 126.9 . . ?
C20_5 C17_4 C23_5 84(9) 1_455 1_455 ?
O4_4 C17_4 C23_5 53(5) . 1_455 ?
N4_4 C17_4 C23_5 78(5) . 1_455 ?
C20_5 C17_4 N5_4 74(10) 1_455 . ?
O4_4 C17_4 N5_4 120.8 . . ?
N4_4 C17_4 N5_4 112.3 . . ?
C23_5 C17_4 N5_4 156(3) 1_455 . ?
C20_5 C17_4 C19_5 62(8) 1_455 1_455 ?
O4_4 C17_4 C19_5 85(4) . 1_455 ?
N4_4 C17_4 C19_5 143(3) . 1_455 ?
C23_5 C17_4 C19_5 120(5) 1_455 1_455 ?
N5_4 C17_4 C19_5 40(4) . 1_455 ?
C20_5 C17_4 C21_5 58(8) 1_455 1_455 ?
O4_4 C17_4 C21_5 157(2) . 1_455 ?
N4_4 C17_4 C21_5 52(3) . 1_455 ?
C23_5 C17_4 C21_5 112(5) 1_455 1_455 ?
N5_4 C17_4 C21_5 65(3) . 1_455 ?
C19_5 C17_4 C21_5 91(4) 1_455 1_455 ?
C19_5 C18_4 C18_5 76(5) 1_455 1_455 ?
C19_5 C18_4 C22_5 69(6) 1_455 1_455 ?
C18_5 C18_4 C22_5 139(8) 1_455 1_455 ?
C19_5 C18_4 N5_4 44(4) 1_455 . ?
C18_5 C18_4 N5_4 51(3) 1_455 . ?
C22_5 C18_4 N5_4 108(5) 1_455 . ?
C19_5 C18_4 C19_4 133(4) 1_455 . ?
C18_5 C18_4 C19_4 58(4) 1_455 . ?
C22_5 C18_4 C19_4 146(4) 1_455 . ?
N5_4 C18_4 C19_4 103.1 . . ?
C18_5 C19_4 C20_4 61(4) 1_455 . ?
C18_5 C19_4 C22_4 156(3) 1_455 . ?
C20_4 C19_4 C22_4 129.0 . . ?
C18_5 C19_4 C18_4 54(4) 1_455 . ?
C20_4 C19_4 C18_4 109.9 . . ?
C22_4 C19_4 C18_4 121.0 . . ?
C18_5 C20_4 C19_4 60(4) 1_455 . ?
C18_5 C20_4 C21_4 54(3) 1_455 . ?
C19_4 C20_4 C21_4 109.0 . . ?
C18_5 C20_4 C23_4 159(3) 1_455 . ?
C19_4 C20_4 C23_4 129.2 . . ?
C21_4 C20_4 C23_4 121.8 . . ?
C18_5 C20_4 O4_5 129(6) 1_455 1_455 ?
C19_4 C20_4 O4_5 158(2) . 1_455 ?
C21_4 C20_4 O4_5 89(3) . 1_455 ?
C23_4 C20_4 O4_5 35(3) . 1_455 ?
C18_5 C20_4 N5_5 51(3) 1_455 1_455 ?
C19_4 C20_4 N5_5 111(3) . 1_455 ?
C21_4 C20_4 N5_5 19.3(13) . 1_455 ?
C23_4 C20_4 N5_5 117(3) . 1_455 ?
O4_5 C20_4 N5_5 82(4) 1_455 1_455 ?
C18_5 C20_4 C17_5 94(5) 1_455 1_455 ?
C19_4 C20_4 C17_5 154(3) . 1_455 ?
C21_4 C20_4 C17_5 51(2) . 1_455 ?
C23_4 C20_4 C17_5 73(3) . 1_455 ?
O4_5 C20_4 C17_5 38(2) 1_455 1_455 ?
N5_5 C20_4 C17_5 44(2) 1_455 1_455 ?
N5_5 C21_4 O5_4 65(8) 1_455 . ?
N5_5 C21_4 C18_5 90(8) 1_455 1_455 ?
O5_4 C21_4 C18_5 155(4) . 1_455 ?
N5_5 C21_4 N5_4 93(8) 1_455 . ?
O5_4 C21_4 N5_4 125.8 . . ?
C18_5 C21_4 N5_4 53(4) 1_455 . ?
N5_5 C21_4 C20_4 113(6) 1_455 . ?
O5_4 C21_4 C20_4 127.6 . . ?
C18_5 C21_4 C20_4 59(5) 1_455 . ?
N5_4 C21_4 C20_4 106.5 . . ?
N5_5 C21_4 C17_5 68(6) 1_455 1_455 ?
O5_4 C21_4 C17_5 50(3) . 1_455 ?
C18_5 C21_4 C17_5 121(3) 1_455 1_455 ?
N5_4 C21_4 C17_5 161(3) . 1_455 ?
C20_4 C21_4 C17_5 80(3) . 1_455 ?
N5_5 C21_4 C21_5 47(6) 1_455 1_455 ?
O5_4 C21_4 C21_5 65(3) . 1_455 ?
C18_5 C21_4 C21_5 100(6) 1_455 1_455 ?
N5_4 C21_4 C21_5 64(3) . 1_455 ?
C20_4 C21_4 C21_5 154(2) . 1_455 ?
C17_5 C21_4 C21_5 101(5) 1_455 1_455 ?
N5_5 C21_4 C8_4 9(8) 1_455 1_455 ?
O5_4 C21_4 C8_4 73.3 . 1_455 ?
C18_5 C21_4 C8_4 82(4) 1_455 1_455 ?
N5_4 C21_4 C8_4 84.4 . 1_455 ?
C20_4 C21_4 C8_4 113.1 . 1_455 ?
C17_5 C21_4 C8_4 76(3) 1_455 1_455 ?
C21_5 C21_4 C8_4 44.6(13) 1_455 1_455 ?
N5_5 C21_4 C8_5 143(9) 1_455 . ?
O5_4 C21_4 C8_5 90(3) . . ?
C18_5 C21_4 C8_5 112(5) 1_455 . ?
N5_4 C21_4 C8_5 79(3) . . ?
C20_4 C21_4 C8_5 103(3) . . ?
C17_5 C21_4 C8_5 118(6) 1_455 . ?
C21_5 C21_4 C8_5 99(3) 1_455 . ?
C8_4 C21_4 C8_5 143(3) 1_455 . ?
O4_5 C23_4 C20_4 82(5) 1_455 . ?
O4_5 C23_4 C24_4 103(6) 1_455 . ?
C20_4 C23_4 C24_4 112.8 . . ?
O4_5 C23_4 C17_5 20(2) 1_455 1_455 ?
C20_4 C23_4 C17_5 64(2) . 1_455 ?
C24_4 C23_4 C17_5 103(2) . 1_455 ?
C23_4 C24_4 O4_5 28(3) . 1_455 ?
C4_5 C9_4 C10_4 68(3) . . ?
C4_5 C9_4 C14_4 53(3) . . ?
C10_4 C9_4 C14_4 120.0 . . ?
C4_5 C9_4 S1_4 154(4) . . ?
C10_4 C9_4 S1_4 136.1 . . ?
C14_4 C9_4 S1_4 101.3 . . ?
C4_5 C9_4 C5_5 60(3) . . ?
C10_4 C9_4 C5_5 67(2) . . ?
C14_4 C9_4 C5_5 76.5(17) . . ?
S1_4 C9_4 C5_5 113.1(17) . . ?
C4_5 C9_4 O2_4 124(4) . . ?
C10_4 C9_4 O2_4 115.4 . . ?
C14_4 C9_4 O2_4 93.2 . . ?
S1_4 C9_4 O2_4 43.1 . . ?
C5_5 C9_4 O2_4 70.1(17) . . ?
C9_4 C10_4 C11_4 120.2 . . ?
C9_4 C10_4 C4_5 43(2) . . ?
C11_4 C10_4 C4_5 77(2) . . ?
C9_4 C10_4 N1_5 94.6(19) . . ?
C11_4 C10_4 N1_5 94.8(13) . . ?
C4_5 C10_4 N1_5 104(4) . . ?
C9_4 C10_4 C5_5 66.8(18) . . ?
C11_4 C10_4 C5_5 77.2(14) . . ?
C4_5 C10_4 C5_5 57(2) . . ?
N1_5 C10_4 C5_5 48.0(15) . . ?
C13_4 C11_4 C10_4 120.6 . . ?
C13_4 C11_4 C3_5 32(2) . . ?
C10_4 C11_4 C3_5 101.5(18) . . ?
C13_4 C11_4 C4_5 70.5(15) . . ?
C10_4 C11_4 C4_5 50.3(14) . . ?
C3_5 C11_4 C4_5 55(2) . . ?
C3_5 C12_4 C2_5 74(3) . . ?
C3_5 C12_4 C13_4 36(3) . . ?
C2_5 C12_4 C13_4 58(3) . . ?
C3_5 C12_4 C14_4 104(2) . . ?
C2_5 C12_4 C14_4 178(3) . . ?
C13_4 C12_4 C14_4 120.3 . . ?
C3_5 C12_4 C4_5 65(3) . . ?
C2_5 C12_4 C4_5 134(5) . . ?
C13_4 C12_4 C4_5 76(2) . . ?
C14_4 C12_4 C4_5 44(2) . . ?
C3_5 C12_4 C7_5 98(3) . . ?
C2_5 C12_4 C7_5 51(2) . . ?
C13_4 C12_4 C7_5 63(2) . . ?
C14_4 C12_4 C7_5 129.3(16) . . ?
C4_5 C12_4 C7_5 114(3) . . ?
C3_5 C12_4 C5_5 88(3) . . ?
C2_5 C12_4 C5_5 117(4) . . ?
C13_4 C12_4 C5_5 72.0(15) . . ?
C14_4 C12_4 C5_5 62.2(13) . . ?
C4_5 C12_4 C5_5 44.7(13) . . ?
C7_5 C12_4 C5_5 74(2) . . ?
C3_5 C13_4 C11_4 87(4) . . ?
C3_5 C13_4 C12_4 65(5) . . ?
C11_4 C13_4 C12_4 118.9 . . ?
C3_5 C13_4 C15_4 114(3) . . ?
C11_4 C13_4 C15_4 120.4 . . ?
C12_4 C13_4 C15_4 120.5 . . ?
C3_5 C13_4 C2_5 88(5) . . ?
C11_4 C13_4 C2_5 173(3) . . ?
C12_4 C13_4 C2_5 54(3) . . ?
C15_4 C13_4 C2_5 67(3) . . ?
C3_5 C13_4 C4_5 57(2) . . ?
C11_4 C13_4 C4_5 63.7(18) . . ?
C12_4 C13_4 C4_5 55.3(19) . . ?
C15_4 C13_4 C4_5 171.6(16) . . ?
C2_5 C13_4 C4_5 109(4) . . ?
C3_5 C13_4 C7_5 137(6) . . ?
C11_4 C13_4 C7_5 126(2) . . ?
C12_4 C13_4 C7_5 74(2) . . ?
C15_4 C13_4 C7_5 75.0(16) . . ?
C2_5 C13_4 C7_5 56(3) . . ?
C4_5 C13_4 C7_5 109(3) . . ?
C4_5 C14_4 C9_4 46(2) . . ?
C4_5 C14_4 C12_4 74(2) . . ?
C9_4 C14_4 C12_4 119.9 . . ?
C4_5 C14_4 C5_5 51(2) . . ?
C9_4 C14_4 C5_5 60.4(14) . . ?
C12_4 C14_4 C5_5 78.7(12) . . ?
C4_5 C14_4 C3_5 43.8(19) . . ?
C9_4 C14_4 C3_5 89.1(16) . . ?
C12_4 C14_4 C3_5 36.0(17) . . ?
C5_5 C14_4 C3_5 75(2) . . ?
C16_4 C15_4 C13_4 115.4 . . ?
C16_4 C15_4 C8_5 142(3) . . ?
C13_4 C15_4 C8_5 101(2) . . ?
C16_4 C15_4 C2_5 159.9(18) . . ?
C13_4 C15_4 C2_5 47.5(16) . . ?
C8_5 C15_4 C2_5 58(3) . . ?
C14_5 N1_4 C8A_4 146.3(18) . . ?
C14_5 N1_4 C5_4 65.0(18) . . ?
C8A_4 N1_4 C5_4 146.1 . . ?
C14_5 N1_4 C9_5 43.4(13) . . ?
C8A_4 N1_4 C9_5 111.2(12) . . ?
C5_4 N1_4 C9_5 85.8(12) . . ?
C8A_4 N2_4 S1_4 124.4 . . ?
C8A_4 O3_4 O1_5 61.5(13) . . ?
S1_4 O2_4 C9_4 59.1 . . ?
S1_4 O2_4 C5_5 111.5(16) . . ?
C9_4 O2_4 C5_5 52.5(16) . . ?
O3_4 C8A_4 N1_4 109.6 . . ?
O3_4 C8A_4 N2_4 121.8 . . ?
N1_4 C8A_4 N2_4 126.7 . . ?
O3_4 C8A_4 O1_5 84.2(17) . . ?
N1_4 C8A_4 O1_5 86.6(13) . . ?
N2_4 C8A_4 O1_5 85.7(15) . . ?
C15_5 C2_4 C8_4 79.5(18) . . ?
C15_5 C2_4 C3_4 150(3) . . ?
C8_4 C2_4 C3_4 109.9 . . ?
C15_5 C2_4 C7_4 41.6(19) . . ?
C8_4 C2_4 C7_4 111.0 . . ?
C3_4 C2_4 C7_4 110.3 . . ?
C15_5 C2_4 C13_5 49.1(18) . . ?
C8_4 C2_4 C13_5 127.6(15) . . ?
C3_4 C2_4 C13_5 110.9(13) . . ?
C7_4 C2_4 C13_5 22.1(19) . . ?
C2_4 C3_4 C4_4 113.0 . . ?
C3_4 C4_4 C5_4 109.3 . . ?
C3_4 C4_4 C12_5 91.5(12) . . ?
C5_4 C4_4 C12_5 49.9(14) . . ?
C12_5 C5_4 C14_5 51.6(17) . . ?
C12_5 C5_4 C6_4 34(2) . . ?
C14_5 C5_4 C6_4 59.5(18) . . ?
C12_5 C5_4 C4_4 81(2) . . ?
C14_5 C5_4 C4_4 107.3(19) . . ?
C6_4 C5_4 C4_4 110.7 . . ?
C12_5 C5_4 N1_4 105.8(17) . . ?
C14_5 C5_4 N1_4 55.1(14) . . ?
C6_4 C5_4 N1_4 109.2 . . ?
C4_4 C5_4 N1_4 111.6 . . ?
C13_5 C6_4 C12_5 95(4) . . ?
C13_5 C6_4 C11_5 58(3) . . ?
C12_5 C6_4 C11_5 139(5) . . ?
C13_5 C6_4 C5_4 143(4) . . ?
C12_5 C6_4 C5_4 76(4) . . ?
C11_5 C6_4 C5_4 144(3) . . ?
C13_5 C6_4 C7_4 34(4) . . ?
C12_5 C6_4 C7_4 97(3) . . ?
C11_5 C6_4 C7_4 76.4(17) . . ?
C5_4 C6_4 C7_4 111.0 . . ?
C13_5 C6_4 C14_5 141(5) . . ?
C12_5 C6_4 C14_5 62(3) . . ?
C11_5 C6_4 C14_5 120(3) . . ?
C5_4 C6_4 C14_5 65(2) . . ?
C7_4 C6_4 C14_5 158.8(19) . . ?
C13_5 C6_4 C10_5 98(4) . . ?
C12_5 C6_4 C10_5 133(5) . . ?
C11_5 C6_4 C10_5 42.6(14) . . ?
C5_4 C6_4 C10_5 114.3(14) . . ?
C7_4 C6_4 C10_5 118.3(13) . . ?
C14_5 C6_4 C10_5 81(2) . . ?
C13_5 C6_4 C9_5 130(5) . . ?
C12_5 C6_4 C9_5 102(4) . . ?
C11_5 C6_4 C9_5 81(2) . . ?
C5_4 C6_4 C9_5 86.2(13) . . ?
C7_4 C6_4 C9_5 157.2(16) . . ?
C14_5 C6_4 C9_5 42.3(11) . . ?
C10_5 C6_4 C9_5 38.9(9) . . ?
C13_5 C7_4 C15_5 109(6) . . ?
C13_5 C7_4 C6_4 38(3) . . ?
C15_5 C7_4 C6_4 143(4) . . ?
C13_5 C7_4 C2_4 118(5) . . ?
C15_5 C7_4 C2_4 65(4) . . ?
C6_4 C7_4 C2_4 111.0 . . ?
C13_5 C7_4 C11_5 39(3) . . ?
C15_5 C7_4 C11_5 114(5) . . ?
C6_4 C7_4 C11_5 54.1(14) . . ?
C2_4 C7_4 C11_5 157(2) . . ?
C13_5 C7_4 C12_5 46(3) . . ?
C15_5 C7_4 C12_5 123(5) . . ?
C6_4 C7_4 C12_5 28.9(16) . . ?
C2_4 C7_4 C12_5 83.7(18) . . ?
C11_5 C7_4 C12_5 77.5(18) . . ?
N5_5 C8_4 C21_5 66(2) . . ?
N5_5 C8_4 C2_4 143(3) . . ?
C21_5 C8_4 C2_4 150(4) . . ?
N5_5 C8_4 C15_5 121(6) . . ?
C21_5 C8_4 C15_5 119(5) . . ?
C2_4 C8_4 C15_5 51.3(18) . . ?
N5_5 C8_4 O5_4 34(4) . 1_655 ?
C21_5 C8_4 O5_4 59(4) . 1_655 ?
C2_4 C8_4 O5_4 139.2 . 1_655 ?
C15_5 C8_4 O5_4 93(2) . 1_655 ?
N5_5 C8_4 C21_4 5(4) . 1_655 ?
C21_5 C8_4 C21_4 65(4) . 1_655 ?
C2_4 C8_4 C21_4 144.6 . 1_655 ?
C15_5 C8_4 C21_4 126(2) . 1_655 ?
O5_4 C8_4 C21_4 38.8 1_655 1_655 ?
N5_5 C8_4 C17_5 41(3) . . ?
C21_5 C8_4 C17_5 94(4) . . ?
C2_4 C8_4 C17_5 110.1(12) . . ?
C15_5 C8_4 C17_5 81(3) . . ?
O5_4 C8_4 C17_5 34.8(16) 1_655 . ?
C21_4 C8_4 C17_5 46.1(18) 1_655 . ?
O2_5 S1_5 O1_5 123.0 . . ?
O2_5 S1_5 N2_5 89.4 . . ?
O1_5 S1_5 N2_5 105.5 . . ?
O2_5 S1_5 C9_5 77.9 . . ?
O1_5 S1_5 C9_5 120.4 . . ?
N2_5 S1_5 C9_5 131.9 . . ?
C23_4 O4_5 C17_5 144(5) 1_655 . ?
C23_4 O4_5 C20_4 62(5) 1_655 1_655 ?
C17_5 O4_5 C20_4 84(3) . 1_655 ?
C23_4 O4_5 C24_4 48(3) 1_655 1_655 ?
C17_5 O4_5 C24_4 123(3) . 1_655 ?
C20_4 O4_5 C24_4 86(3) 1_655 1_655 ?
C21_5 O5_5 N4_4 60(3) . 1_655 ?
C21_5 O5_5 C16_4 92(3) . 1_655 ?
N4_4 O5_5 C16_4 58.4(18) 1_655 1_655 ?
C17_5 N4_5 O5_4 50(3) . 1_655 ?
C17_5 N4_5 C16_5 125.1 . . ?
O5_4 N4_5 C16_5 110(3) 1_655 . ?
C21_4 N5_5 O5_4 82(7) 1_655 1_655 ?
C21_4 N5_5 C8_4 165(10) 1_655 . ?
O5_4 N5_5 C8_4 110(7) 1_655 . ?
C21_4 N5_5 C21_5 112(6) 1_655 . ?
O5_4 N5_5 C21_5 82(4) 1_655 . ?
C8_4 N5_5 C21_5 63(3) . . ?
C21_4 N5_5 C17_5 87(7) 1_655 . ?
O5_4 N5_5 C17_5 54(4) 1_655 . ?
C8_4 N5_5 C17_5 106(3) . . ?
C21_5 N5_5 C17_5 130.2 . . ?
C21_4 N5_5 C18_5 63(8) 1_655 . ?
O5_4 N5_5 C18_5 145(4) 1_655 . ?
C8_4 N5_5 C18_5 105(4) . . ?
C21_5 N5_5 C18_5 111.3 . . ?
C17_5 N5_5 C18_5 118.2 . . ?
C21_4 N5_5 N5_4 62(6) 1_655 1_655 ?
O5_4 N5_5 N5_4 119(3) 1_655 1_655 ?
C8_4 N5_5 N5_4 104(6) . 1_655 ?
C21_5 N5_5 N5_4 70(3) . 1_655 ?
C17_5 N5_5 N5_4 149(3) . 1_655 ?
C18_5 N5_5 N5_4 47(3) . 1_655 ?
C21_4 N5_5 C20_4 47(6) 1_655 1_655 ?
O5_4 N5_5 C20_4 107(5) 1_655 1_655 ?
C8_4 N5_5 C20_4 131(5) . 1_655 ?
C21_5 N5_5 C20_4 154(2) . 1_655 ?
C17_5 N5_5 C20_4 72(3) . 1_655 ?
C18_5 N5_5 C20_4 48(3) . 1_655 ?
N5_4 N5_5 C20_4 84(4) 1_655 1_655 ?
C15_5 C16_5 N4_5 95.5 . . ?
O4_5 C17_5 O5_4 148(4) . 1_655 ?
O4_5 C17_5 N4_5 126.9 . . ?
O5_4 C17_5 N4_5 72(4) 1_655 . ?
O4_5 C17_5 N5_5 120.8 . . ?
O5_4 C17_5 N5_5 50(4) 1_655 . ?
N4_5 C17_5 N5_5 112.3 . . ?
O4_5 C17_5 C21_4 106(3) . 1_655 ?
O5_4 C17_5 C21_4 51(3) 1_655 1_655 ?
N4_5 C17_5 C21_4 123(3) . 1_655 ?
N5_5 C17_5 C21_4 25(3) . 1_655 ?
O4_5 C17_5 C20_4 58(2) . 1_655 ?
O5_4 C17_5 C20_4 98(5) 1_655 1_655 ?
N4_5 C17_5 C20_4 166.1(16) . 1_655 ?
N5_5 C17_5 C20_4 64(3) . 1_655 ?
C21_4 C17_5 C20_4 48(3) 1_655 1_655 ?
O4_5 C17_5 C8_4 129(2) . . ?
O5_4 C17_5 C8_4 63(3) 1_655 . ?
N4_5 C17_5 C8_4 97(2) . . ?
N5_5 C17_5 C8_4 32.3(15) . . ?
C21_4 C17_5 C8_4 58(3) 1_655 . ?
C20_4 C17_5 C8_4 86(3) 1_655 . ?
O4_5 C17_5 C23_4 16(2) . 1_655 ?
O5_4 C17_5 C23_4 133(5) 1_655 1_655 ?
N4_5 C17_5 C23_4 139(3) . 1_655 ?
N5_5 C17_5 C23_4 107(3) . 1_655 ?
C21_4 C17_5 C23_4 90(4) 1_655 1_655 ?
C20_4 C17_5 C23_4 43(2) 1_655 1_655 ?
C8_4 C17_5 C23_4 122(4) . 1_655 ?
N5_4 C18_5 C19_4 128(4) 1_655 1_655 ?
N5_4 C18_5 C21_4 67(4) 1_655 1_655 ?
C19_4 C18_5 C21_4 120(7) 1_655 1_655 ?
N5_4 C18_5 C18_4 70(3) 1_655 1_655 ?
C19_4 C18_5 C18_4 68(4) 1_655 1_655 ?
C21_4 C18_5 C18_4 128(4) 1_655 1_655 ?
N5_4 C18_5 C20_4 125(7) 1_655 1_655 ?
C19_4 C18_5 C20_4 59(4) 1_655 1_655 ?
C21_4 C18_5 C20_4 67(5) 1_655 1_655 ?
C18_4 C18_5 C20_4 120(6) 1_655 1_655 ?
N5_4 C18_5 N5_5 72(4) 1_655 . ?
C19_4 C18_5 N5_5 140(5) 1_655 . ?
C21_4 C18_5 N5_5 27(3) 1_655 . ?
C18_4 C18_5 N5_5 142(4) 1_655 . ?
C20_4 C18_5 N5_5 81(4) 1_655 . ?
N5_4 C18_5 C19_5 42(5) 1_655 . ?
C19_4 C18_5 C19_5 113(4) 1_655 . ?
C21_4 C18_5 C19_5 108(3) 1_655 . ?
C18_4 C18_5 C19_5 46(4) 1_655 . ?
C20_4 C18_5 C19_5 159.6(17) 1_655 . ?
N5_5 C18_5 C19_5 103.2 . . ?
N5_4 C19_5 C18_4 86(7) 1_655 1_655 ?
N5_4 C19_5 C20_5 70(5) 1_655 . ?
C18_4 C19_5 C20_5 155(5) 1_655 . ?
N5_4 C19_5 C22_5 142(4) 1_655 . ?
C18_4 C19_5 C22_5 66(5) 1_655 . ?
C20_5 C19_5 C22_5 129.0 . . ?
N5_4 C19_5 C18_5 53(4) 1_655 . ?
C18_4 C19_5 C18_5 58(4) 1_655 . ?
C20_5 C19_5 C18_5 109.9 . . ?
C22_5 C19_5 C18_5 121.0 . . ?
N5_4 C19_5 C17_4 65(5) 1_655 1_655 ?
C18_4 C19_5 C17_4 139(6) 1_655 1_655 ?
C20_5 C19_5 C17_4 21(2) . 1_655 ?
C22_5 C19_5 C17_4 119(3) . 1_655 ?
C18_5 C19_5 C17_4 115(3) . 1_655 ?
N5_4 C19_5 O4_4 102(6) 1_655 1_655 ?
C18_4 C19_5 O4_4 133(4) 1_655 1_655 ?
C20_5 C19_5 O4_4 49(3) . 1_655 ?
C22_5 C19_5 O4_4 81(3) . 1_655 ?
C18_5 C19_5 O4_4 155(3) . 1_655 ?
C17_4 C19_5 O4_4 40(2) 1_655 1_655 ?
C17_4 C20_5 N5_4 83(10) 1_655 1_655 ?
C17_4 C20_5 C19_5 97(10) 1_655 . ?
N5_4 C20_5 C19_5 43(4) 1_655 . ?
C17_4 C20_5 O4_4 56(7) 1_655 1_655 ?
N5_4 C20_5 O4_4 110(6) 1_655 1_655 ?
C19_5 C20_5 O4_4 84(5) . 1_655 ?
C17_4 C20_5 C21_5 103(10) 1_655 . ?
N5_4 C20_5 C21_5 73(4) 1_655 . ?
C19_5 C20_5 C21_5 109.0 . . ?
O4_4 C20_5 C21_5 157(4) 1_655 . ?
C17_4 C20_5 C23_5 73(9) 1_655 . ?
N5_4 C20_5 C23_5 154.3(18) 1_655 . ?
C19_5 C20_5 C23_5 129.2 . . ?
O4_4 C20_5 C23_5 48(5) 1_655 . ?
C21_5 C20_5 C23_5 121.8 . . ?
C17_4 C20_5 N4_4 66(9) 1_655 1_655 ?
N5_4 C20_5 N4_4 107(6) 1_655 1_655 ?
C19_5 C20_5 N4_4 149(4) . 1_655 ?
O4_4 C20_5 N4_4 104(4) 1_655 1_655 ?
C21_5 C20_5 N4_4 55(3) . 1_655 ?
C23_5 C20_5 N4_4 72(3) . 1_655 ?
O5_5 C21_5 C8_4 110(3) . . ?
O5_5 C21_5 N5_5 125.8 . . ?
C8_4 C21_5 N5_5 50(3) . . ?
O5_5 C21_5 N4_4 70(4) . 1_655 ?
C8_4 C21_5 N4_4 155(7) . 1_655 ?
N5_5 C21_5 N4_4 151(4) . 1_655 ?
O5_5 C21_5 C20_5 127.6 . . ?
C8_4 C21_5 C20_5 105(4) . . ?
N5_5 C21_5 C20_5 106.5 . . ?
N4_4 C21_5 C20_5 62(4) 1_655 . ?
O5_5 C21_5 O5_4 88(3) . 1_655 ?
C8_4 C21_5 O5_4 76(3) . 1_655 ?
N5_5 C21_5 O5_4 42(3) . 1_655 ?
N4_4 C21_5 O5_4 128(5) 1_655 1_655 ?
C20_5 C21_5 O5_4 138(3) . 1_655 ?
O5_5 C21_5 N5_4 158(2) . 1_655 ?
C8_4 C21_5 N5_4 90(5) . 1_655 ?
N5_5 C21_5 N5_4 60(3) . 1_655 ?
N4_4 C21_5 N5_4 97(4) 1_655 1_655 ?
C20_5 C21_5 N5_4 51(3) . 1_655 ?
O5_4 C21_5 N5_4 88(4) 1_655 1_655 ?
O5_5 C21_5 C21_4 130(3) . 1_655 ?
C8_4 C21_5 C21_4 70(3) . 1_655 ?
N5_5 C21_5 C21_4 20.6(13) . 1_655 ?
N4_4 C21_5 C21_4 131(4) 1_655 1_655 ?
C20_5 C21_5 C21_4 98(3) . 1_655 ?
O5_4 C21_5 C21_4 42(2) 1_655 1_655 ?
N5_4 C21_5 C21_4 47(2) 1_655 1_655 ?
O5_5 C21_5 C17_4 120(3) . 1_655 ?
C8_4 C21_5 C17_4 122(6) . 1_655 ?
N5_5 C21_5 C17_4 110(3) . 1_655 ?
N4_4 C21_5 C17_4 51(2) 1_655 1_655 ?
C20_5 C21_5 C17_4 19(3) . 1_655 ?
O5_4 C21_5 C17_4 129(5) 1_655 1_655 ?
N5_4 C21_5 C17_4 50(2) 1_655 1_655 ?
C21_4 C21_5 C17_4 96(4) 1_655 1_655 ?
C18_4 C22_5 C19_5 45(4) 1_655 . ?
O4_4 C23_5 C17_4 54(4) 1_655 1_655 ?
O4_4 C23_5 C20_5 63(3) 1_655 . ?
C17_4 C23_5 C20_5 22.1(18) 1_655 . ?
O4_4 C23_5 C24_5 134(5) 1_655 . ?
C17_4 C23_5 C24_5 134.6(17) 1_655 . ?
C20_5 C23_5 C24_5 112.8 . . ?
O4_4 C23_5 N4_4 100(6) 1_655 1_655 ?
C17_4 C23_5 N4_4 49(3) 1_655 1_655 ?
C20_5 C23_5 N4_4 53(3) . 1_655 ?
C24_5 C23_5 N4_4 113(3) . 1_655 ?
C10_5 C9_5 C14_5 120.0 . . ?
C10_5 C9_5 S1_5 136.1 . . ?
C14_5 C9_5 S1_5 101.3 . . ?
C10_5 C9_5 N1_4 134.6(14) . . ?
C14_5 C9_5 N1_4 48.0(13) . . ?
S1_5 C9_5 N1_4 83.7(12) . . ?
C10_5 C9_5 O2_5 115.4 . . ?
C14_5 C9_5 O2_5 93.1 . . ?
S1_5 C9_5 O2_5 43.1 . . ?
N1_4 C9_5 O2_5 109.3(15) . . ?
C10_5 C9_5 C6_4 71.3(17) . . ?
C14_5 C9_5 C6_4 50.0(17) . . ?
S1_5 C9_5 C6_4 151.3(18) . . ?
N1_4 C9_5 C6_4 76.4(18) . . ?
O2_5 C9_5 C6_4 126.2(17) . . ?
C9_5 C10_5 C11_5 120.2 . . ?
C9_5 C10_5 C6_4 69.8(13) . . ?
C11_5 C10_5 C6_4 51.6(13) . . ?
C13_5 C11_5 C10_5 120.6 . . ?
C13_5 C11_5 C6_4 37.4(14) . . ?
C10_5 C11_5 C6_4 85.8(14) . . ?
C13_5 C11_5 C7_4 24(2) . . ?
C10_5 C11_5 C7_4 134.3(15) . . ?
C6_4 C11_5 C7_4 49.5(18) . . ?
C6_4 C12_5 C5_4 69(3) . . ?
C6_4 C12_5 C13_5 45(3) . . ?
C5_4 C12_5 C13_5 107(2) . . ?
C6_4 C12_5 C14_5 83(2) . . ?
C5_4 C12_5 C14_5 67.5(16) . . ?
C13_5 C12_5 C14_5 120.3 . . ?
C6_4 C12_5 C4_4 112(5) . . ?
C5_4 C12_5 C4_4 48.7(18) . . ?
C13_5 C12_5 C4_4 125.7(18) . . ?
C14_5 C12_5 C4_4 95.6(12) . . ?
C6_4 C12_5 C7_4 54(3) . . ?
C5_4 C12_5 C7_4 93(3) . . ?
C13_5 C12_5 C7_4 27(2) . . ?
C14_5 C12_5 C7_4 137.3(18) . . ?
C4_4 C12_5 C7_4 99(3) . . ?
C7_4 C13_5 C6_4 108(6) . . ?
C7_4 C13_5 C11_5 117(4) . . ?
C6_4 C13_5 C11_5 85(4) . . ?
C7_4 C13_5 C12_5 107(4) . . ?
C6_4 C13_5 C12_5 40(4) . . ?
C11_5 C13_5 C12_5 118.9 . . ?
C7_4 C13_5 C15_5 39(3) . . ?
C6_4 C13_5 C15_5 144(3) . . ?
C11_5 C13_5 C15_5 120.4 . . ?
C12_5 C13_5 C15_5 120.6 . . ?
C7_4 C13_5 C2_4 40(3) . . ?
C6_4 C13_5 C2_4 103(5) . . ?
C11_5 C13_5 C2_4 156.8(19) . . ?
C12_5 C13_5 C2_4 78.4(17) . . ?
C15_5 C13_5 C2_4 43.7(17) . . ?
N1_4 C14_5 C9_5 88.7(19) . . ?
N1_4 C14_5 C12_5 119.7(17) . . ?
C9_5 C14_5 C12_5 120.0 . . ?
N1_4 C14_5 C5_4 60(2) . . ?
C9_5 C14_5 C5_4 108(2) . . ?
C12_5 C14_5 C5_4 60.9(15) . . ?
N1_4 C14_5 C6_4 110(3) . . ?
C9_5 C14_5 C6_4 88(2) . . ?
C12_5 C14_5 C6_4 35(2) . . ?
C5_4 C14_5 C6_4 55.6(16) . . ?
C7_4 C15_5 C2_4 73(4) . . ?
C7_4 C15_5 C16_5 123(4) . . ?
C2_4 C15_5 C16_5 156.6(18) . . ?
C7_4 C15_5 C13_5 32(4) . . ?
C2_4 C15_5 C13_5 87.2(16) . . ?
C16_5 C15_5 C13_5 115.4 . . ?
C7_4 C15_5 C8_4 111(5) . . ?
C2_4 C15_5 C8_4 49(2) . . ?
C16_5 C15_5 C8_4 108(2) . . ?
C13_5 C15_5 C8_4 135(2) . . ?
C8A_5 N1_5 C5_5 136.4 . . ?
C8A_5 N1_5 C10_4 131.7(14) . . ?
C5_5 N1_5 C10_4 64.8(18) . . ?
C8A_5 N2_5 S1_5 124.4 . . ?
C8A_5 O3_5 WO1_3 158(3) . . ?
S1_5 O2_5 C9_5 59.1 . . ?
S1_5 O1_5 C8A_4 100.9(15) . . ?
S1_5 O1_5 O3_4 133.9(15) . . ?
C8A_4 O1_5 O3_4 34.3(10) . . ?
O3_5 C8A_5 N1_5 109.6 . . ?
O3_5 C8A_5 N2_5 121.9 . . ?
N1_5 C8A_5 N2_5 126.7 . . ?
C12_4 C2_5 C8_5 158(3) . . ?
C12_4 C2_5 C3_5 55(3) . . ?
C8_5 C2_5 C3_5 109.9 . . ?
C12_4 C2_5 C7_5 91(3) . . ?
C8_5 C2_5 C7_5 111.0 . . ?
C3_5 C2_5 C7_5 110.4 . . ?
C12_4 C2_5 C13_4 68(2) . . ?
C8_5 C2_5 C13_4 110(2) . . ?
C3_5 C2_5 C13_4 34(3) . . ?
C7_5 C2_5 C13_4 80(3) . . ?
C12_4 C2_5 C15_4 134(5) . . ?
C8_5 C2_5 C15_4 48.7(19) . . ?
C3_5 C2_5 C15_4 84(2) . . ?
C7_5 C2_5 C15_4 83(3) . . ?
C13_4 C2_5 C15_4 66(3) . . ?
C12_4 C3_5 C13_4 79(5) . . ?
C12_4 C3_5 C2_5 51(2) . . ?
C13_4 C3_5 C2_5 58(4) . . ?
C12_4 C3_5 C4_5 65.1(17) . . ?
C13_4 C3_5 C4_5 95(3) . . ?
C2_5 C3_5 C4_5 113.0 . . ?
C12_4 C3_5 C11_4 113(4) . . ?
C13_4 C3_5 C11_4 61(3) . . ?
C2_5 C3_5 C11_4 119(2) . . ?
C4_5 C3_5 C11_4 67.3(16) . . ?
C12_4 C3_5 C14_4 39.6(15) . . ?
C13_4 C3_5 C14_4 100(5) . . ?
C2_5 C3_5 C14_4 90.5(16) . . ?
C4_5 C3_5 C14_4 30.3(12) . . ?
C11_4 C3_5 C14_4 96(2) . . ?
C14_4 C4_5 C9_4 81(4) . . ?
C14_4 C4_5 C12_4 61(2) . . ?
C9_4 C4_5 C12_4 141(6) . . ?
C14_4 C4_5 C5_5 94(4) . . ?
C9_4 C4_5 C5_5 85(3) . . ?
C12_4 C4_5 C5_5 91(3) . . ?
C14_4 C4_5 C3_5 106(2) . . ?
C9_4 C4_5 C3_5 164(3) . . ?
C12_4 C4_5 C3_5 50(3) . . ?
C5_5 C4_5 C3_5 109.3 . . ?
C14_4 C4_5 C10_4 148(4) . . ?
C9_4 C4_5 C10_4 69(3) . . ?
C12_4 C4_5 C10_4 146(4) . . ?
C5_5 C4_5 C10_4 75(2) . . ?
C3_5 C4_5 C10_4 105.7(18) . . ?
C14_4 C4_5 C13_4 110(3) . . ?
C9_4 C4_5 C13_4 163(5) . . ?
C12_4 C4_5 C13_4 48.5(12) . . ?
C5_5 C4_5 C13_4 82(2) . . ?
C3_5 C4_5 C13_4 28(2) . . ?
C10_4 C4_5 C13_4 98(3) . . ?
C14_4 C4_5 C11_4 154(4) . . ?
C9_4 C4_5 C11_4 121(4) . . ?
C12_4 C4_5 C11_4 94(2) . . ?
C5_5 C4_5 C11_4 75(2) . . ?
C3_5 C4_5 C11_4 57.5(15) . . ?
C10_4 C4_5 C11_4 53(2) . . ?
C13_4 C4_5 C11_4 45.8(13) . . ?
N1_5 C5_5 C6_5 133.9 . . ?
N1_5 C5_5 C4_5 114.4 . . ?
C6_5 C5_5 C4_5 110.7 . . ?
N1_5 C5_5 C9_4 93.6(15) . . ?
C6_5 C5_5 C9_4 130.3(17) . . ?
C4_5 C5_5 C9_4 35.0(13) . . ?
N1_5 C5_5 C14_4 136.5(15) . . ?
C6_5 C5_5 C14_4 87.7(18) . . ?
C4_5 C5_5 C14_4 35(2) . . ?
C9_4 C5_5 C14_4 43.1(13) . . ?
N1_5 C5_5 C10_4 67.2(16) . . ?
C6_5 C5_5 C10_4 152.2(13) . . ?
C4_5 C5_5 C10_4 48.1(17) . . ?
C9_4 C5_5 C10_4 45.9(14) . . ?
C14_4 C5_5 C10_4 79(2) . . ?
N1_5 C5_5 O2_4 81.3(14) . . ?
C6_5 C5_5 O2_4 108.4(14) . . ?
C4_5 C5_5 O2_4 89.5(17) . . ?
C9_4 C5_5 O2_4 57.5(14) . . ?
C14_4 C5_5 O2_4 72.1(18) . . ?
C10_4 C5_5 O2_4 91.0(19) . . ?
N1_5 C5_5 C12_4 154(2) . . ?
C6_5 C5_5 C12_4 66.5(19) . . ?
C4_5 C5_5 C12_4 44.8(18) . . ?
C9_4 C5_5 C12_4 75(2) . . ?
C14_4 C5_5 C12_4 39.1(10) . . ?
C10_4 C5_5 C12_4 89(2) . . ?
O2_4 C5_5 C12_4 110(3) . . ?
C5_5 C6_5 C7_5 111.1 . . ?
C5_5 C6_5 WO6_3 111(3) . . ?
C7_5 C6_5 WO6_3 134(3) . . ?
C6_5 C7_5 C2_5 111.0 . . ?
C6_5 C7_5 C12_4 72.5(15) . . ?
C2_5 C7_5 C12_4 38.4(15) . . ?
C6_5 C7_5 C13_4 91.2(13) . . ?
C2_5 C7_5 C13_4 44.2(18) . . ?
C12_4 C7_5 C13_4 43.1(15) . . ?
C2_5 C8_5 C15_4 73(2) . . ?
C2_5 C8_5 C21_4 178(3) . . ?
C15_4 C8_5 C21_4 108(5) . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        50.00
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.091

data_TBM
_database_code_depnum_ccdc_archive 'CCDC 722210'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
cyclomaltoheptaose + 1-butyl-3-(p-toluenesulfonyl)urea inclusion complex
;
_chemical_name_common            
;cyclomaltoheptaose + 1-butyl-3-(p-toluenesulfonyl)urea
inclusion complex
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C47.50 H54.16 N O44.77 S0.50'
_chemical_formula_sum            'C190 H216.64 N4 O179.08 S2'
_chemical_formula_weight         1371.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   19.225(11)
_cell_length_b                   24.547(14)
_cell_length_c                   15.708(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.65(2)
_cell_angle_gamma                90.00
_cell_volume                     6981(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    23
_cell_measurement_theta_min      10
_cell_measurement_theta_max      20

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2849
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           CuKa
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Syntex p21'
_diffrn_measurement_method       theta/2theta
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  40min
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5234
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_av_sigmaI/netI    0.0828
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.60
_diffrn_reflns_theta_max         58.53
_reflns_number_total             5074
_reflns_number_gt                2941
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'crystal logic (C. Strouse, unpublished)'
_computing_cell_refinement       'crystal logic (C. Strouse, unpublished)'
_computing_data_reduction        'REDUCE (UCLA crystallographic package)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
graphics program "Mercury", I. J. Bruno, J. C. Cole, P. R. Edgington,
M. K. Kessler, C. F. Macrae, P. McCabe, J. Pearson and R. Taylor,
Acta Crystallogr., B58, 389-397,2002
DeLano WL 'The PyMOL Molecular Graphics System' DeLano Scientific LLC,
San Carlos, CA, USA, http://www.pymol.org
;
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_number_reflns         5074
_refine_ls_number_parameters     895
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.1526
_refine_ls_R_factor_gt           0.0973
_refine_ls_wR_factor_ref         0.2951
_refine_ls_wR_factor_gt          0.2387
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.147
_refine_ls_shift/su_mean         0.006

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
C11_1 C 0.4407(7) 0.7861(5) 0.2421(8) 0.063(3) Uani 1 1 d . . .
H11A_1 H 0.4652 0.8205 0.2383 0.076 Uiso 1 1 calc R . .
C21_1 C 0.4017(7) 0.7918(6) 0.3113(9) 0.070(4) Uani 1 1 d . . .
H21A_1 H 0.3672 0.8225 0.2935 0.084 Uiso 1 1 calc R . .
C31_1 C 0.3599(8) 0.7430(6) 0.3128(8) 0.068(3) Uani 1 1 d . . .
H31A_1 H 0.3947 0.7127 0.3332 0.081 Uiso 1 1 calc R . .
C41_1 C 0.3061(8) 0.7291(5) 0.2196(8) 0.064(3) Uani 1 1 d . . .
H41A_1 H 0.2694 0.7583 0.2005 0.077 Uiso 1 1 calc R . .
C51_1 C 0.3482(10) 0.7262(7) 0.1525(9) 0.086(5) Uani 1 1 d . B .
H51A_1 H 0.3812 0.6946 0.1667 0.103 Uiso 1 1 calc R . .
O51_1 O 0.3897(6) 0.7734(4) 0.1562(6) 0.081(3) Uani 1 1 d . . .
C61_1 C 0.2961(17) 0.7219(13) 0.0554(11) 0.145(12) Uani 1 1 d . . .
H61A_1 H 0.3261 0.7174 0.0171 0.174 Uiso 0.71 1 calc PR A 1
H6A1_1 H 0.2677 0.6886 0.0506 0.174 Uiso 0.71 1 calc PR A 1
O61A_1 O 0.2529(14) 0.7584(11) 0.0238(16) 0.136(11) Uani 0.71 1 d P B 1
O61B_1 O 0.306(4) 0.740(3) -0.003(3) 0.16(3) Uani 0.29 1 d P B 2
O21_1 O 0.4562(5) 0.8041(4) 0.3973(6) 0.085(3) Uani 1 1 d . . .
O31_1 O 0.3180(5) 0.7473(4) 0.3737(5) 0.076(3) Uani 1 1 d . . .
O41_1 O 0.2693(5) 0.6804(4) 0.2232(6) 0.066(2) Uani 1 1 d . . .
C12_1 C 0.1946(8) 0.6771(5) 0.1866(8) 0.066(3) Uani 1 1 d . . .
H12A_1 H 0.1755 0.7140 0.1694 0.079 Uiso 1 1 calc R . .
C22_1 C 0.1603(10) 0.6552(6) 0.2554(9) 0.082(4) Uani 1 1 d . . .
H22A_1 H 0.1064 0.6556 0.2287 0.098 Uiso 1 1 calc R . .
C32_1 C 0.1869(9) 0.5975(6) 0.2789(9) 0.072(4) Uani 1 1 d . . .
H32A_1 H 0.2408 0.5972 0.3065 0.086 Uiso 1 1 calc R . .
C42_1 C 0.1643(8) 0.5648(5) 0.1927(9) 0.064(3) Uani 1 1 d . . .
H42A_1 H 0.1103 0.5629 0.1665 0.077 Uiso 1 1 calc R . .
C52_1 C 0.1962(8) 0.5883(6) 0.1252(9) 0.071(4) Uani 1 1 d . . .
H52A_1 H 0.2501 0.5882 0.1521 0.085 Uiso 1 1 calc R . .
C62_1 C 0.1753(10) 0.5607(6) 0.0372(9) 0.083(4) Uani 1 1 d . . .
H62A_1 H 0.1975 0.5797 -0.0014 0.100 Uiso 1 1 calc R . .
H6A2_1 H 0.1946 0.5239 0.0458 0.100 Uiso 1 1 calc R . .
O22_1 O 0.1833(6) 0.6894(4) 0.3330(7) 0.083(3) Uani 1 1 d . . .
O32_1 O 0.1544(7) 0.5744(4) 0.3400(6) 0.087(3) Uani 1 1 d . . .
O62_1 O 0.0990(9) 0.5589(7) -0.0056(8) 0.129(5) Uani 1 1 d . . .
O52_1 O 0.1714(6) 0.6443(4) 0.1076(6) 0.077(3) Uani 1 1 d . . .
O42_1 O 0.1951(5) 0.5103(4) 0.2154(6) 0.069(2) Uani 1 1 d . . .
C13_1 C 0.1468(8) 0.4662(6) 0.1922(9) 0.069(3) Uani 1 1 d . . .
H13A_1 H 0.0960 0.4795 0.1763 0.082 Uiso 1 1 calc R . .
C23_1 C 0.1644(8) 0.4290(5) 0.2757(8) 0.063(3) Uani 1 1 d . . .
H23A_1 H 0.1306 0.3979 0.2603 0.075 Uiso 1 1 calc R . .
C33_1 C 0.2400(9) 0.4087(6) 0.2984(8) 0.069(4) Uani 1 1 d . . .
H33A_1 H 0.2740 0.4397 0.3135 0.083 Uiso 1 1 calc R . .
C43_1 C 0.2509(7) 0.3777(6) 0.2201(8) 0.065(3) Uani 1 1 d . . .
H43A_1 H 0.2206 0.3446 0.2082 0.078 Uiso 1 1 calc R . .
C53_1 C 0.2250(7) 0.4157(6) 0.1351(8) 0.063(3) Uani 1 1 d . . .
H53A_1 H 0.2598 0.4461 0.1446 0.076 Uiso 1 1 calc R . .
C63_1 C 0.2248(8) 0.3849(6) 0.0521(8) 0.070(4) Uani 1 1 d . . .
H63A_1 H 0.2131 0.4097 0.0011 0.084 Uiso 1 1 calc R . .
H6A3_1 H 0.2736 0.3700 0.0618 0.084 Uiso 1 1 calc R . .
O23_1 O 0.1529(6) 0.4577(4) 0.3482(6) 0.081(3) Uani 1 1 d . . .
O33_1 O 0.2587(6) 0.3724(4) 0.3743(6) 0.077(3) Uani 1 1 d . . .
O53_1 O 0.1545(5) 0.4368(3) 0.1173(5) 0.060(2) Uani 1 1 d . . .
O43_1 O 0.3255(5) 0.3634(4) 0.2419(6) 0.069(2) Uani 1 1 d . . .
O63_1 O 0.1722(7) 0.3417(5) 0.0317(6) 0.092(3) Uani 1 1 d . . .
C14_1 C 0.3437(8) 0.3100(6) 0.2303(9) 0.073(4) Uani 1 1 d . . .
H14A_1 H 0.2989 0.2876 0.2150 0.088 Uiso 1 1 calc R . .
C24_1 C 0.3993(7) 0.2890(6) 0.3184(8) 0.066(3) Uani 1 1 d . . .
H24A_1 H 0.4111 0.2509 0.3102 0.080 Uiso 1 1 calc R . .
C34_1 C 0.4679(7) 0.3218(6) 0.3418(7) 0.059(3) Uani 1 1 d . . .
H34A_1 H 0.4574 0.3597 0.3529 0.071 Uiso 1 1 calc R . .
C44_1 C 0.5004(7) 0.3191(6) 0.2642(8) 0.066(3) Uani 1 1 d . . .
H44A_1 H 0.5150 0.2814 0.2583 0.080 Uiso 1 1 calc R . .
C54_1 C 0.4403(8) 0.3354(9) 0.1772(9) 0.087(5) Uani 1 1 d . . .
H54A_1 H 0.4314 0.3748 0.1718 0.104 Uiso 1 1 calc R . .
C64_1 C 0.4745(11) 0.3087(15) 0.0940(9) 0.159(13) Uani 1 1 d . . .
H64A_1 H 0.5193 0.3268 0.0941 0.191 Uiso 1 1 calc R . .
H6A4_1 H 0.4827 0.2697 0.1003 0.191 Uiso 1 1 calc R . .
O64_1 O 0.4106(14) 0.3228(10) 0.0139(15) 0.192(9) Uani 1 1 d . . .
O24_1 O 0.3659(5) 0.2918(4) 0.3869(6) 0.075(2) Uani 1 1 d . . .
O34_1 O 0.5222(5) 0.2991(5) 0.4219(5) 0.080(3) Uani 1 1 d . . .
O44_1 O 0.5623(5) 0.3519(4) 0.2849(5) 0.064(2) Uani 1 1 d . . .
O54_1 O 0.3752(6) 0.3043(5) 0.1605(6) 0.079(3) Uani 1 1 d . . .
C15_1 C 0.6278(7) 0.3296(6) 0.2822(8) 0.067(3) Uani 1 1 d . . .
H15A_1 H 0.6208 0.2903 0.2716 0.080 Uiso 1 1 calc R . .
C25_1 C 0.6881(8) 0.3383(6) 0.3696(9) 0.072(4) Uani 1 1 d . . .
H25A_1 H 0.7333 0.3213 0.3663 0.086 Uiso 1 1 calc R . .
C35_1 C 0.7023(7) 0.3997(6) 0.3868(8) 0.062(3) Uani 1 1 d . . .
H35A_1 H 0.6580 0.4174 0.3912 0.075 Uiso 1 1 calc R . .
C45_1 C 0.7221(8) 0.4243(6) 0.3093(8) 0.064(3) Uani 1 1 d . . .
H45A_1 H 0.7693 0.4095 0.3087 0.077 Uiso 1 1 calc R . .
C55_1 C 0.6610(9) 0.4113(6) 0.2202(9) 0.073(4) Uani 1 1 d . D .
H55A_1 H 0.6157 0.4306 0.2174 0.087 Uiso 1 1 calc R . .
O25_1 O 0.6704(6) 0.3142(4) 0.4430(6) 0.079(3) Uani 1 1 d . . .
O35_1 O 0.7632(5) 0.4082(5) 0.4686(6) 0.082(3) Uani 1 1 d . . .
O55_1 O 0.6464(6) 0.3533(5) 0.2087(6) 0.080(3) Uani 1 1 d . . .
C65_1 C 0.6828(13) 0.4265(9) 0.1395(11) 0.115(7) Uani 1 1 d . . .
H65A_1 H 0.7036 0.4629 0.1478 0.139 Uiso 0.62 1 calc PR C 1
H6A5_1 H 0.7204 0.4015 0.1347 0.139 Uiso 0.62 1 calc PR C 1
O65A_1 O 0.6203(18) 0.4247(12) 0.0578(13) 0.157(11) Uani 0.62 1 d P D 1
O65B_1 O 0.751(2) 0.391(2) 0.142(2) 0.146(18) Uani 0.38 1 d P D 2
O45_1 O 0.7282(5) 0.4811(4) 0.3243(6) 0.072(2) Uani 1 1 d . . .
C16_1 C 0.7909(8) 0.5088(6) 0.3203(9) 0.071(4) Uani 1 1 d . . .
H16A_1 H 0.8280 0.4816 0.3196 0.085 Uiso 1 1 calc R . .
C26_1 C 0.8219(7) 0.5423(6) 0.4045(8) 0.066(3) Uani 1 1 d . . .
H26A_1 H 0.8678 0.5592 0.4034 0.079 Uiso 1 1 calc R . .
C36_1 C 0.7691(8) 0.5867(5) 0.4046(8) 0.064(3) Uani 1 1 d . . .
H36A_1 H 0.7226 0.5709 0.4058 0.077 Uiso 1 1 calc R . .
C46_1 C 0.7550(8) 0.6199(6) 0.3225(8) 0.064(3) Uani 1 1 d . . .
H46A_1 H 0.8001 0.6388 0.3232 0.076 Uiso 1 1 calc R . .
C56_1 C 0.7261(8) 0.5831(6) 0.2385(9) 0.072(4) Uani 1 1 d . . .
H56A_1 H 0.6782 0.5675 0.2349 0.086 Uiso 1 1 calc R . .
C66_1 C 0.7184(16) 0.6150(8) 0.1520(11) 0.132(9) Uani 1 1 d . . .
H66A_1 H 0.7014 0.5906 0.1005 0.158 Uiso 1 1 calc R . .
H6A6_1 H 0.6816 0.6433 0.1441 0.158 Uiso 1 1 calc R . .
O26_1 O 0.8396(5) 0.5080(4) 0.4847(6) 0.080(3) Uani 1 1 d . . .
O36_1 O 0.8010(6) 0.6203(4) 0.4838(6) 0.082(3) Uani 1 1 d . . .
O66_1 O 0.785(2) 0.6388(13) 0.1548(17) 0.260(15) Uani 1 1 d . . .
O56_1 O 0.7773(6) 0.5410(4) 0.2442(6) 0.084(3) Uani 1 1 d . . .
O46_1 O 0.6976(5) 0.6590(4) 0.3200(5) 0.066(2) Uani 1 1 d . . .
C17_1 C 0.7158(8) 0.7145(6) 0.3129(8) 0.067(3) Uani 1 1 d . . .
H17A_1 H 0.7681 0.7190 0.3200 0.080 Uiso 1 1 calc R . .
C27_1 C 0.6952(8) 0.7458(6) 0.3877(9) 0.071(4) Uani 1 1 d . . .
H27A_1 H 0.7042 0.7848 0.3830 0.085 Uiso 1 1 calc R . .
C37_1 C 0.6179(7) 0.7375(6) 0.3768(8) 0.066(3) Uani 1 1 d . . .
H37A_1 H 0.6078 0.6988 0.3824 0.079 Uiso 1 1 calc R . .
C47_1 C 0.5707(8) 0.7591(5) 0.2851(8) 0.063(3) Uani 1 1 d . . .
H47A_1 H 0.5760 0.7987 0.2816 0.076 Uiso 1 1 calc R . .
C57_1 C 0.5932(8) 0.7302(6) 0.2121(8) 0.070(4) Uani 1 1 d . . .
H57A_1 H 0.5806 0.6915 0.2111 0.084 Uiso 1 1 calc R . .
C67_1 C 0.5536(9) 0.7554(8) 0.1168(9) 0.090(5) Uani 1 1 d . . .
H67A_1 H 0.5714 0.7379 0.0726 0.108 Uiso 1 1 calc R . .
H6A7_1 H 0.5009 0.7491 0.0991 0.108 Uiso 1 1 calc R . .
O27_1 O 0.7438(6) 0.7257(4) 0.4743(6) 0.080(3) Uani 1 1 d . . .
O37_1 O 0.5998(6) 0.7694(5) 0.4452(6) 0.085(3) Uani 1 1 d . . .
O67_1 O 0.5677(7) 0.8131(6) 0.1181(8) 0.108(4) Uani 1 1 d . . .
O57_1 O 0.6686(5) 0.7356(4) 0.2279(6) 0.071(2) Uani 1 1 d . . .
O47_1 O 0.4950(5) 0.7443(4) 0.2712(5) 0.067(2) Uani 1 1 d . . .
O21_2 O 0.017(2) 0.416(2) 0.346(2) 0.26(3) Uani 0.58 1 d P . .
O67A_2 O 0.0433(16) 0.3872(11) 0.9123(14) 0.085(5) Uani 0.81 1 d P . .
O67B_2 O 0.015(6) 0.403(5) -0.082(7) 0.11(4) Uiso 0.19 1 d P . .
O53A_2 O 0.0000 0.477(2) 0.0000 0.17(2) Uani 0.93 2 d SP . .
O53B_2 O 0.0000 0.475(3) 0.0000 0.11(3) Uani 0.40 2 d SP . .
O23_2 O 0.0927(12) 0.3874(9) 0.5274(16) 0.146(8) Uani 0.72 1 d P . .
O24_2 O 0.4172(18) 0.1911(10) 0.467(2) 0.165(10) Uani 0.67 1 d P . .
O52A_2 O 0.5000 0.158(3) 0.0000 0.110(17) Uiso 0.31 2 d SP . .
O52B_2 O 0.484(5) 0.151(5) 0.061(7) 0.29(4) Uiso 0.40 1 d P . .
O56_2 O 0.417(2) 0.0458(15) 0.1895(19) 0.190(12) Uani 0.70 1 d P . .
O26_2 O 0.0000 0.491(3) 0.5000 0.09(2) Uiso 0.20 2 d SP . .
O66_2 O 0.426(6) 0.165(5) 0.210(8) 0.33(5) Uiso 0.40 1 d P . .
O32A_2 O 0.485(2) 0.066(3) 0.638(5) 0.32(4) Uani 0.53 1 d P . .
O32B_2 O 0.494(5) 0.017(4) 0.558(6) 0.13(2) Uiso 0.20 1 d P . .
O343_2 O 0.440(2) 0.1914(11) 0.617(3) 0.21(2) Uani 0.62 1 d P . .
O65_2 O 0.1075(14) 0.4343(11) 0.7985(17) 0.139(8) Uani 0.66 1 d P . .
O63_2 O 0.047(12) 0.381(9) -0.072(12) 0.26(11) Uiso 0.27 1 d P . .
O61_2 O 0.373(3) 0.2025(18) 0.058(3) 0.26(2) Uani 0.61 1 d P . .
C1_3 C 0.523(2) 0.5329(17) -0.246(3) 0.098(10) Uiso 0.50 1 d PD . .
C2_3 C 0.482(3) 0.576(2) -0.286(3) 0.125(13) Uiso 0.50 1 d P . .
H2_3 H 0.4842 0.6071 -0.2525 0.156 Uiso 0.50 1 calc PR . .
C3_3 C 0.436(4) 0.576(3) -0.375(5) 0.19(2) Uiso 0.50 1 d P . .
H3_3 H 0.4111 0.6072 -0.4022 0.233 Uiso 0.50 1 calc PR . .
C4_3 C 0.429(3) 0.524(2) -0.427(4) 0.131(15) Uiso 0.50 1 d P . .
C5_3 C 0.467(3) 0.486(3) -0.381(5) 0.16(2) Uiso 0.50 1 d P . .
H5_3 H 0.4565 0.4514 -0.4063 0.200 Uiso 0.50 1 calc PR . .
C6_3 C 0.525(3) 0.489(3) -0.297(4) 0.16(2) Uiso 0.50 1 d P . .
H6_3 H 0.5617 0.4625 -0.2774 0.200 Uiso 0.50 1 calc PR . .
C7_3 C 0.379(4) 0.512(3) -0.516(4) 0.17(2) Uiso 0.50 1 d P . .
H7A_3 H 0.3526 0.5450 -0.5415 0.218 Uiso 0.50 1 calc PR . .
H7B_3 H 0.3437 0.4852 -0.5119 0.218 Uiso 0.50 1 calc PR . .
H7C_3 H 0.4055 0.4991 -0.5528 0.218 Uiso 0.50 1 calc PR . .
S1_3 S 0.5850(8) 0.5379(6) -0.1387(9) 0.124(3) Uiso 0.50 1 d PD . .
C8_3 C 0.496(4) 0.534(3) -0.045(4) 0.18(2) Uiso 0.50 1 d PD . .
C9_3 C 0.438(3) 0.500(3) 0.075(4) 0.123(17) Uiso 0.50 1 d PD . .
H9A_3 H 0.4172 0.4644 0.0754 0.154 Uiso 0.50 1 calc PR . .
HA9_3 H 0.3991 0.5235 0.0378 0.154 Uiso 0.50 1 calc PR . .
C10_3 C 0.462(5) 0.521(3) 0.165(5) 0.19(3) Uiso 0.50 1 d PD . .
H10A_3 H 0.4200 0.5154 0.1853 0.236 Uiso 0.50 1 calc PR . .
HA10_3 H 0.4998 0.4959 0.1997 0.236 Uiso 0.50 1 calc PR . .
C11_3 C 0.487(8) 0.569(5) 0.194(9) 0.31(6) Uiso 0.50 1 d PD . .
N1_3 N 0.546(4) 0.520(3) -0.074(5) 0.19(3) Uiso 0.50 1 d PD . .
HN1_3 H 0.5649 0.4902 -0.0479 0.238 Uiso 0.50 1 calc PR . .
N2_3 N 0.492(4) 0.495(3) 0.030(4) 0.19(2) Uiso 0.50 1 d PD . .
HN2_3 H 0.5231 0.4691 0.0465 0.243 Uiso 0.50 1 calc PR . .
O3_3 O 0.444(4) 0.565(3) -0.089(5) 0.26(3) Uiso 0.50 1 d PD . .
O1_3 O 0.655(3) 0.508(3) -0.129(4) 0.22(2) Uiso 0.50 1 d P . .
O2_3 O 0.607(3) 0.590(3) -0.114(4) 0.23(2) Uiso 0.50 1 d P . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C11_1 O51_1 1.410(15) . ?
C11_1 O47_1 1.425(16) . ?
C11_1 C21_1 1.520(19) . ?
C21_1 O21_1 1.436(16) . ?
C21_1 C31_1 1.45(2) . ?
C31_1 O31_1 1.445(15) . ?
C31_1 C41_1 1.520(18) . ?
C41_1 O41_1 1.398(16) . ?
C41_1 C51_1 1.531(19) . ?
C51_1 O51_1 1.397(18) . ?
C51_1 C61_1 1.52(2) . ?
C61_1 O61B_1 1.09(5) . ?
C61_1 O61A_1 1.21(4) . ?
O41_1 C12_1 1.358(16) . ?
C12_1 O52_1 1.420(15) . ?
C12_1 C22_1 1.540(19) . ?
C22_1 O22_1 1.423(18) . ?
C22_1 C32_1 1.51(2) . ?
C32_1 O32_1 1.428(16) . ?
C32_1 C42_1 1.508(19) . ?
C42_1 O42_1 1.457(16) . ?
C42_1 C52_1 1.507(18) . ?
C52_1 O52_1 1.450(18) . ?
C52_1 C62_1 1.47(2) . ?
C62_1 O62_1 1.39(2) . ?
O42_1 C13_1 1.393(17) . ?
C13_1 O53_1 1.430(15) . ?
C13_1 C23_1 1.540(19) . ?
C23_1 O23_1 1.418(15) . ?
C23_1 C33_1 1.46(2) . ?
C33_1 O33_1 1.434(15) . ?
C33_1 C43_1 1.520(18) . ?
C43_1 O43_1 1.402(15) . ?
C43_1 C53_1 1.566(17) . ?
C53_1 O53_1 1.389(16) . ?
C53_1 C63_1 1.505(18) . ?
C63_1 O63_1 1.425(18) . ?
O43_1 C14_1 1.385(18) . ?
C14_1 O54_1 1.426(17) . ?
C14_1 C24_1 1.527(19) . ?
C24_1 O24_1 1.429(15) . ?
C24_1 C34_1 1.481(19) . ?
C34_1 O34_1 1.449(14) . ?
C34_1 C44_1 1.547(16) . ?
C44_1 O44_1 1.383(16) . ?
C44_1 C54_1 1.517(18) . ?
C54_1 O54_1 1.413(19) . ?
C54_1 C64_1 1.77(3) . ?
C64_1 O64_1 1.47(3) . ?
O44_1 C15_1 1.388(16) . ?
C15_1 O55_1 1.441(15) . ?
C15_1 C25_1 1.485(19) . ?
C25_1 O25_1 1.436(16) . ?
C25_1 C35_1 1.54(2) . ?
C35_1 O35_1 1.433(16) . ?
C35_1 C45_1 1.518(17) . ?
C45_1 O45_1 1.411(17) . ?
C45_1 C55_1 1.529(19) . ?
C55_1 O55_1 1.451(19) . ?
C55_1 C65_1 1.51(2) . ?
C65_1 O65A_1 1.43(3) . ?
C65_1 O65B_1 1.57(5) . ?
O45_1 C16_1 1.404(17) . ?
C16_1 O56_1 1.381(17) . ?
C16_1 C26_1 1.500(19) . ?
C26_1 O26_1 1.458(16) . ?
C26_1 C36_1 1.49(2) . ?
C36_1 O36_1 1.446(16) . ?
C36_1 C46_1 1.473(18) . ?
C46_1 O46_1 1.452(17) . ?
C46_1 C56_1 1.541(19) . ?
C56_1 O56_1 1.409(18) . ?
C56_1 C66_1 1.53(2) . ?
C66_1 O66_1 1.40(4) . ?
O46_1 C17_1 1.421(16) . ?
C17_1 O57_1 1.434(15) . ?
C17_1 C27_1 1.564(18) . ?
C27_1 C37_1 1.45(2) . ?
C27_1 O27_1 1.454(16) . ?
C37_1 O37_1 1.462(16) . ?
C37_1 C47_1 1.517(17) . ?
C47_1 O47_1 1.445(16) . ?
C47_1 C57_1 1.529(19) . ?
C57_1 O57_1 1.394(16) . ?
C57_1 C67_1 1.561(19) . ?
C67_1 O67_1 1.44(2) . ?
O67A_2 O67B_2 0.71(11) 1_556 ?
O67B_2 O67A_2 0.71(11) 1_554 ?
O67B_2 O63_2 0.8(3) . ?
O53A_2 O53A_2 0.00(11) 2 ?
O53A_2 O53B_2 0.06(12) 2 ?
O53B_2 O53B_2 0.00(15) 2 ?
O53B_2 O53A_2 0.06(12) 2 ?
O52A_2 O52B_2 1.12(10) . ?
O52A_2 O52B_2 1.12(10) 2_655 ?
O26_2 O32B_2 1.15(9) 4_556 ?
O26_2 O32B_2 1.15(9) 3_455 ?
O32A_2 O32B_2 1.78(11) . ?
O32B_2 O26_2 1.15(9) 3_545 ?
O63_2 O67A_2 0.3(2) 1_554 ?
C1_3 C10_3 1.24(7) 2_655 ?
C1_3 C11_3 1.27(14) 2_655 ?
C1_3 C2_3 1.34(6) . ?
C1_3 C6_3 1.35(7) . ?
C1_3 S1_3 1.71(4) . ?
C2_3 C3_3 1.38(8) . ?
C3_3 C4_3 1.50(9) . ?
C4_3 C5_3 1.25(7) . ?
C4_3 C7_3 1.42(7) . ?
C5_3 C6_3 1.42(8) . ?
S1_3 C10_3 0.95(8) 2_655 ?
S1_3 O2_3 1.37(6) . ?
S1_3 O1_3 1.49(6) . ?
S1_3 N1_3 1.53(6) . ?
S1_3 C9_3 1.54(5) 2_655 ?
S1_3 C11_3 1.56(11) 2_655 ?
C8_3 N2_3 0.99(8) 2_655 ?
C8_3 N1_3 1.23(6) . ?
C8_3 O3_3 1.27(8) . ?
C8_3 C8_3 1.38(13) 2_655 ?
C8_3 N2_3 1.54(6) . ?
C8_3 C9_3 1.69(10) 2_655 ?
C9_3 N2_3 1.42(6) . ?
C9_3 C10_3 1.43(7) . ?
C10_3 C11_3 1.31(8) . ?
C11_3 C2_3 1.38(12) 2_655 ?
C11_3 O2_3 1.88(14) 2_655 ?
O2_3 C11_3 1.88(14) 2_655 ?

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
O51_1 C11_1 O47_1 110.3(11) . . ?
O51_1 C11_1 C21_1 110.7(11) . . ?
O47_1 C11_1 C21_1 108.8(10) . . ?
O21_1 C21_1 C31_1 113.1(12) . . ?
O21_1 C21_1 C11_1 108.2(10) . . ?
C31_1 C21_1 C11_1 110.2(11) . . ?
O31_1 C31_1 C21_1 112.7(11) . . ?
O31_1 C31_1 C41_1 107.7(11) . . ?
C21_1 C31_1 C41_1 111.8(10) . . ?
O41_1 C41_1 C31_1 110.0(10) . . ?
O41_1 C41_1 C51_1 112.4(11) . . ?
C31_1 C41_1 C51_1 109.2(11) . . ?
O51_1 C51_1 C61_1 105.9(13) . . ?
O51_1 C51_1 C41_1 111.1(12) . . ?
C61_1 C51_1 C41_1 111.8(16) . . ?
C51_1 O51_1 C11_1 115.2(10) . . ?
O61B_1 C61_1 O61A_1 70(5) . . ?
O61B_1 C61_1 C51_1 125(3) . . ?
O61A_1 C61_1 C51_1 119(3) . . ?
C12_1 O41_1 C41_1 120.7(10) . . ?
O41_1 C12_1 O52_1 112.5(11) . . ?
O41_1 C12_1 C22_1 111.4(11) . . ?
O52_1 C12_1 C22_1 109.3(11) . . ?
O22_1 C22_1 C32_1 111.2(12) . . ?
O22_1 C22_1 C12_1 108.2(12) . . ?
C32_1 C22_1 C12_1 108.1(13) . . ?
O32_1 C32_1 C22_1 110.5(13) . . ?
O32_1 C32_1 C42_1 109.4(11) . . ?
C22_1 C32_1 C42_1 108.0(11) . . ?
O42_1 C42_1 C52_1 107.2(11) . . ?
O42_1 C42_1 C32_1 107.4(10) . . ?
C52_1 C42_1 C32_1 111.4(11) . . ?
O52_1 C52_1 C62_1 106.8(12) . . ?
O52_1 C52_1 C42_1 108.1(11) . . ?
C62_1 C52_1 C42_1 116.0(12) . . ?
O62_1 C62_1 C52_1 112.2(15) . . ?
C12_1 O52_1 C52_1 112.7(10) . . ?
C13_1 O42_1 C42_1 118.0(10) . . ?
O42_1 C13_1 O53_1 111.4(10) . . ?
O42_1 C13_1 C23_1 107.6(11) . . ?
O53_1 C13_1 C23_1 110.4(11) . . ?
O23_1 C23_1 C33_1 112.5(10) . . ?
O23_1 C23_1 C13_1 110.0(11) . . ?
C33_1 C23_1 C13_1 109.0(11) . . ?
O33_1 C33_1 C23_1 111.4(11) . . ?
O33_1 C33_1 C43_1 107.3(11) . . ?
C23_1 C33_1 C43_1 111.7(11) . . ?
O43_1 C43_1 C33_1 109.6(10) . . ?
O43_1 C43_1 C53_1 111.3(10) . . ?
C33_1 C43_1 C53_1 107.5(12) . . ?
O53_1 C53_1 C63_1 107.1(10) . . ?
O53_1 C53_1 C43_1 113.7(10) . . ?
C63_1 C53_1 C43_1 110.3(11) . . ?
O63_1 C63_1 C53_1 111.4(11) . . ?
C53_1 O53_1 C13_1 112.7(9) . . ?
C14_1 O43_1 C43_1 119.2(11) . . ?
O43_1 C14_1 O54_1 112.7(11) . . ?
O43_1 C14_1 C24_1 109.4(12) . . ?
O54_1 C14_1 C24_1 108.4(11) . . ?
O24_1 C24_1 C34_1 112.0(10) . . ?
O24_1 C24_1 C14_1 108.1(10) . . ?
C34_1 C24_1 C14_1 109.6(11) . . ?
O34_1 C34_1 C24_1 109.1(10) . . ?
O34_1 C34_1 C44_1 107.6(9) . . ?
C24_1 C34_1 C44_1 110.0(10) . . ?
O44_1 C44_1 C54_1 113.1(12) . . ?
O44_1 C44_1 C34_1 109.5(10) . . ?
C54_1 C44_1 C34_1 108.1(10) . . ?
O54_1 C54_1 C44_1 112.5(12) . . ?
O54_1 C54_1 C64_1 100.8(13) . . ?
C44_1 C54_1 C64_1 101.9(12) . . ?
O64_1 C64_1 C54_1 97.7(18) . . ?
C44_1 O44_1 C15_1 118.7(10) . . ?
C54_1 O54_1 C14_1 112.5(10) . . ?
O44_1 C15_1 O55_1 109.7(11) . . ?
O44_1 C15_1 C25_1 110.4(11) . . ?
O55_1 C15_1 C25_1 110.8(10) . . ?
O25_1 C25_1 C15_1 111.1(11) . . ?
O25_1 C25_1 C35_1 109.8(11) . . ?
C15_1 C25_1 C35_1 110.0(12) . . ?
O35_1 C35_1 C45_1 108.2(11) . . ?
O35_1 C35_1 C25_1 110.1(11) . . ?
C45_1 C35_1 C25_1 109.1(11) . . ?
O45_1 C45_1 C35_1 106.8(10) . . ?
O45_1 C45_1 C55_1 110.8(12) . . ?
C35_1 C45_1 C55_1 109.2(11) . . ?
O55_1 C55_1 C65_1 103.6(13) . . ?
O55_1 C55_1 C45_1 112.1(12) . . ?
C65_1 C55_1 C45_1 111.9(13) . . ?
C15_1 O55_1 C55_1 112.8(10) . . ?
O65A_1 C65_1 C55_1 111.0(18) . . ?
O65A_1 C65_1 O65B_1 117(2) . . ?
C55_1 C65_1 O65B_1 108(2) . . ?
C16_1 O45_1 C45_1 119.8(10) . . ?
O56_1 C16_1 O45_1 113.6(12) . . ?
O56_1 C16_1 C26_1 110.7(12) . . ?
O45_1 C16_1 C26_1 108.5(10) . . ?
O26_1 C26_1 C36_1 112.5(10) . . ?
O26_1 C26_1 C16_1 110.7(11) . . ?
C36_1 C26_1 C16_1 109.5(11) . . ?
O36_1 C36_1 C46_1 109.7(10) . . ?
O36_1 C36_1 C26_1 109.0(11) . . ?
C46_1 C36_1 C26_1 109.2(10) . . ?
O46_1 C46_1 C36_1 107.6(10) . . ?
O46_1 C46_1 C56_1 108.2(11) . . ?
C36_1 C46_1 C56_1 109.4(11) . . ?
O56_1 C56_1 C66_1 106.8(13) . . ?
O56_1 C56_1 C46_1 109.4(12) . . ?
C66_1 C56_1 C46_1 111.0(13) . . ?
O66_1 C66_1 C56_1 112(2) . . ?
C16_1 O56_1 C56_1 113.5(10) . . ?
C17_1 O46_1 C46_1 115.4(10) . . ?
O46_1 C17_1 O57_1 108.9(11) . . ?
O46_1 C17_1 C27_1 106.3(10) . . ?
O57_1 C17_1 C27_1 106.3(11) . . ?
C37_1 C27_1 O27_1 111.9(11) . . ?
C37_1 C27_1 C17_1 110.5(12) . . ?
O27_1 C27_1 C17_1 106.9(11) . . ?
C27_1 C37_1 O37_1 109.0(11) . . ?
C27_1 C37_1 C47_1 108.9(11) . . ?
O37_1 C37_1 C47_1 107.3(11) . . ?
O47_1 C47_1 C37_1 107.8(10) . . ?
O47_1 C47_1 C57_1 107.1(10) . . ?
C37_1 C47_1 C57_1 108.8(11) . . ?
O57_1 C57_1 C47_1 111.2(11) . . ?
O57_1 C57_1 C67_1 106.0(11) . . ?
C47_1 C57_1 C67_1 111.5(12) . . ?
O67_1 C67_1 C57_1 110.3(13) . . ?
C57_1 O57_1 C17_1 115.2(9) . . ?
C11_1 O47_1 C47_1 117.4(9) . . ?
O67A_2 O67B_2 O63_2 20(10) 1_554 . ?
O53A_2 O53A_2 O53B_2 0(10) 2 2 ?
O53B_2 O53B_2 O53A_2 0(10) 2 2 ?
O52B_2 O52A_2 O52B_2 164(10) . 2_655 ?
O32B_2 O26_2 O32B_2 112(10) 4_556 3_455 ?
O26_2 O32B_2 O32A_2 171(8) 3_545 . ?
O67A_2 O63_2 O67B_2 61(10) 1_554 . ?
C10_3 C1_3 C11_3 63(5) 2_655 2_655 ?
C10_3 C1_3 C2_3 125(5) 2_655 . ?
C11_3 C1_3 C2_3 64(5) 2_655 . ?
C10_3 C1_3 C6_3 112(6) 2_655 . ?
C11_3 C1_3 C6_3 170(8) 2_655 . ?
C2_3 C1_3 C6_3 119(5) . . ?
C10_3 C1_3 S1_3 33(4) 2_655 . ?
C11_3 C1_3 S1_3 61(5) 2_655 . ?
C2_3 C1_3 S1_3 121(3) . . ?
C6_3 C1_3 S1_3 119(4) . . ?
C1_3 C2_3 C3_3 124(6) . . ?
C2_3 C3_3 C4_3 117(7) . . ?
C5_3 C4_3 C7_3 119(6) . . ?
C5_3 C4_3 C3_3 113(6) . . ?
C7_3 C4_3 C3_3 127(6) . . ?
C4_3 C5_3 C6_3 129(7) . . ?
C1_3 C6_3 C5_3 115(6) . . ?
C10_3 S1_3 O2_3 134(6) 2_655 . ?
C10_3 S1_3 O1_3 121(6) 2_655 . ?
O2_3 S1_3 O1_3 105(4) . . ?
C10_3 S1_3 N1_3 64(5) 2_655 . ?
O2_3 S1_3 N1_3 105(4) . . ?
O1_3 S1_3 N1_3 115(4) . . ?
C10_3 S1_3 C9_3 65(5) 2_655 2_655 ?
O2_3 S1_3 C9_3 121(4) . 2_655 ?
O1_3 S1_3 C9_3 95(3) . 2_655 ?
N1_3 S1_3 C9_3 22(3) . 2_655 ?
C10_3 S1_3 C11_3 56(6) 2_655 2_655 ?
O2_3 S1_3 C11_3 80(6) . 2_655 ?
O1_3 S1_3 C11_3 154(6) . 2_655 ?
N1_3 S1_3 C11_3 88(6) . 2_655 ?
C9_3 S1_3 C11_3 105(5) 2_655 2_655 ?
C10_3 S1_3 C1_3 45(5) 2_655 . ?
O2_3 S1_3 C1_3 113(3) . . ?
O1_3 S1_3 C1_3 112(3) . . ?
N1_3 S1_3 C1_3 107(3) . . ?
C9_3 S1_3 C1_3 110(3) 2_655 . ?
C11_3 S1_3 C1_3 45(5) 2_655 . ?
N2_3 C8_3 N1_3 71(6) 2_655 . ?
N2_3 C8_3 O3_3 143(10) 2_655 . ?
N1_3 C8_3 O3_3 123(7) . . ?
N2_3 C8_3 C8_3 80(6) 2_655 2_655 ?
N1_3 C8_3 C8_3 123(9) . 2_655 ?
O3_3 C8_3 C8_3 111(7) . 2_655 ?
N2_3 C8_3 N2_3 45(6) 2_655 . ?
N1_3 C8_3 N2_3 111(7) . . ?
O3_3 C8_3 N2_3 124(6) . . ?
C8_3 C8_3 N2_3 39(3) 2_655 . ?
N2_3 C8_3 C9_3 57(5) 2_655 2_655 ?
N1_3 C8_3 C9_3 14(4) . 2_655 ?
O3_3 C8_3 C9_3 132(6) . 2_655 ?
C8_3 C8_3 C9_3 117(7) 2_655 2_655 ?
N2_3 C8_3 C9_3 99(5) . 2_655 ?
N2_3 C9_3 C10_3 119(6) . . ?
C11_3 C10_3 C9_3 129(9) . . ?
C10_3 C11_3 C2_3 116(10) . 2_655 ?
C10_3 C11_3 O2_3 82(8) . 2_655 ?
C2_3 C11_3 O2_3 130(9) 2_655 2_655 ?
C8_3 N1_3 S1_3 142(7) . . ?
C9_3 N2_3 C8_3 124(6) . . ?
S1_3 O2_3 C11_3 55(4) . 2_655 ?

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
O51_1 C11_1 O47_1 C47_1 117.2(11) . . . . ?
O52_1 C12_1 O41_1 C41_1 109.8(12) . . . . ?
O53_1 C13_1 O42_1 C42_1 106.7(12) . . . . ?
O54_1 C14_1 O43_1 C43_1 112.8(12) . . . . ?
O55_1 C15_1 O44_1 C44_1 112.1(11) . . . . ?
O56_1 C16_1 O45_1 C45_1 107.6(13) . . . . ?
O57_1 C17_1 O46_1 C46_1 114.9(11) . . . . ?
C11_1 O47_1 C47_1 C37_1 131.0(11) . . . . ?
C12_1 O41_1 C41_1 C31_1 130.7(12) . . . . ?
C13_1 O42_1 C42_1 C32_1 124.3(11) . . . . ?
C14_1 O43_1 C43_1 C34_1 81(3) . . . . ?
C15_1 O44_1 C44_1 C44_1 0.0(4) . . . . ?
C16_1 O45_1 C45_1 C45_1 0(2) . . . . ?
C17_1 O46_1 C46_1 C46_1 0.0(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        58.53
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.098

data_TLZ
_database_code_depnum_ccdc_archive 'CCDC 722211'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
cyclomaltoheptaose + 1-(hexahydro-1H-azepin-1-yl)-3-
(p-toluenesulfonyl)urea inclusion complex
;
_chemical_name_common            
;
cyclomaltoheptaose + 1-(hexahydro-1H-azepin-1-yl)-3-(p-
toluenesulfonyl)urea inclusion complex
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C47.13 H51.7 N1.14 O43.62 S0.38'
_chemical_formula_sum            'C188.52 H206.8 N4.56 O174.48 S1.52'
_chemical_formula_weight         1344.23

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   18.497(5)
_cell_length_b                   24.186(6)
_cell_length_c                   15.336(6)
_cell_angle_alpha                90.00(4)
_cell_angle_beta                 111.13(3)
_cell_angle_gamma                90.00(3)
_cell_volume                     6400(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.90
_cell_measurement_theta_max      24.42

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2787
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_type   NONE
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.80150
_diffrn_radiation_type           SYNCHROTRON
_diffrn_radiation_source         'EMBL/DESY, HAMBURG BEAMLINE X13'
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       OSCILLATION
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3760
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         24.42
_reflns_number_total             3760
_reflns_number_gt                3702
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       
;
DENZO,Otwinowski Z, Minor W,Methods Enzymol 276:307,1997
;
_computing_data_reduction        
;
SCALEPACK,Otwinowski Z,Minor W,Methods Enzymol 276:307,1997
;
_computing_structure_solution    
;
ISOMORPHOYS REPLACEMENT
;

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
graphics program "Mercury", I. J. Bruno, J. C. Cole, P. R. Edgington,
M. K. Kessler, C. F. Macrae, P. McCabe, J. Pearson and R. Taylor,
Acta Crystallogr., B58, 389-397,2002
DeLano WL 'The PyMOL Molecular Graphics System' DeLano Scientific LLC,
San Carlos, CA, USA, http://www.pymol.org
;
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.3(6)
_refine_ls_number_reflns         3760
_refine_ls_number_parameters     878
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0784
_refine_ls_wR_factor_ref         0.2199
_refine_ls_wR_factor_gt          0.2183
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_restrained_S_all      1.250
_refine_ls_shift/su_max          0.432
_refine_ls_shift/su_mean         0.031

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
C11_1 C -0.0659(5) 0.2684(7) 0.2363(6) 0.059(2) Uani 1 1 d . B .
H11_1 H -0.0400 0.3036 0.2350 0.073 Uiso 1 1 calc R . .
C21_1 C -0.1049(5) 0.2711(7) 0.3055(6) 0.055(2) Uani 1 1 d . . .
H21_1 H -0.1409 0.3025 0.2891 0.069 Uiso 1 1 calc R . .
C31_1 C -0.1515(4) 0.2188(7) 0.3066(5) 0.052(2) Uani 1 1 d . . .
H31_1 H -0.1164 0.1869 0.3235 0.065 Uiso 1 1 calc R . .
C41_1 C -0.2086(5) 0.2114(7) 0.2092(6) 0.054(2) Uani 1 1 d . B .
H41_1 H -0.2457 0.2421 0.1930 0.068 Uiso 1 1 calc R . .
C51_1 C -0.1679(4) 0.2086(7) 0.1409(5) 0.053(2) Uani 1 1 d D . .
H51_1 H -0.1386 0.1742 0.1465 0.066 Uiso 1 1 calc R A 1
C61A_1 C -0.2337(12) 0.2161(9) 0.0381(12) 0.062(5) Uani 0.58 1 d PD B 1
O61A_1 O -0.2697(8) 0.2519(10) 0.0213(10) 0.115(7) Uani 0.58 1 d PD B 1
C61B_1 C -0.2097 0.1917 0.0378 0.047 Uiso 0.42 1 d PD B 2
O61B_1 O -0.1892 0.2144 -0.0181 0.094 Uiso 0.42 1 d PD B 2
O21_1 O -0.0489(3) 0.2811(7) 0.3955(4) 0.0606(15) Uani 1 1 d . . .
O31_1 O -0.1888(3) 0.2239(7) 0.3702(4) 0.0549(15) Uani 1 1 d . . .
O41_1 O -0.2481(3) 0.1609(6) 0.2088(4) 0.0483(13) Uani 1 1 d . . .
O51_1 O -0.1207(3) 0.2567(7) 0.1475(4) 0.0662(19) Uani 1 1 d . B .
C12_1 C -0.3285(4) 0.1612(7) 0.1687(6) 0.050(2) Uani 1 1 d . B .
H12_1 H -0.3460 0.1993 0.1517 0.062 Uiso 1 1 calc R . .
C22_1 C -0.3605(5) 0.1408(7) 0.2415(6) 0.0461(18) Uani 1 1 d . . .
H22_1 H -0.4172 0.1416 0.2145 0.058 Uiso 1 1 calc R B .
C32_1 C -0.3340(4) 0.0813(7) 0.2637(5) 0.0385(16) Uani 1 1 d . B .
H32_1 H -0.2775 0.0801 0.2938 0.048 Uiso 1 1 calc R . .
C42_1 C -0.3588(4) 0.0472(7) 0.1759(5) 0.0426(17) Uani 1 1 d . . .
H42_1 H -0.4154 0.0437 0.1509 0.053 Uiso 1 1 calc R B .
C52_1 C -0.3323(5) 0.0721(7) 0.1033(6) 0.0483(19) Uani 1 1 d . B .
H52_1 H -0.2757 0.0700 0.1239 0.060 Uiso 1 1 calc R . .
C62_1 C -0.3683(8) 0.0426(8) 0.0112(6) 0.068(3) Uani 1 1 d . . .
H62A_1 H -0.3394 0.0524 -0.0282 0.085 Uiso 0.60 1 calc PR B 1
H6A2_1 H -0.3619 0.0031 0.0228 0.085 Uiso 0.60 1 calc PR B 1
O62A_1 O -0.4336(8) 0.0511(8) -0.0305(9) 0.076(3) Uani 0.60 1 d P B 1
O62B_1 O -0.3453(8) 0.0569(9) -0.0585(8) 0.050(4) Uani 0.40 1 d P B 2
O22_1 O -0.3355(3) 0.1746(6) 0.3202(4) 0.0491(13) Uani 1 1 d . B .
O32_1 O -0.3691(4) 0.0584(6) 0.3261(4) 0.0536(14) Uani 1 1 d . . .
O42_1 O -0.3250(3) -0.0055(6) 0.2011(3) 0.0440(12) Uani 1 1 d . B .
O52_1 O -0.3564(3) 0.1283(6) 0.0887(3) 0.0437(13) Uani 1 1 d . . .
C13_1 C -0.3719(5) -0.0524(7) 0.1804(5) 0.0456(18) Uani 1 1 d . . .
H13_1 H -0.4263 -0.0412 0.1619 0.057 Uiso 1 1 calc R B .
C23_1 C -0.3505(5) -0.0875(7) 0.2656(6) 0.0453(18) Uani 1 1 d . B .
H23_1 H -0.3831 -0.1206 0.2510 0.057 Uiso 1 1 calc R . .
C33_1 C -0.2666(5) -0.1050(7) 0.2942(6) 0.0445(18) Uani 1 1 d . . .
H33_1 H -0.2324 -0.0727 0.3099 0.056 Uiso 1 1 calc R B .
C43_1 C -0.2583(4) -0.1362(7) 0.2126(5) 0.0448(18) Uani 1 1 d . B .
H43_1 H -0.2902 -0.1697 0.1997 0.056 Uiso 1 1 calc R . .
C53_1 C -0.2816(5) -0.0996(7) 0.1270(6) 0.050(2) Uani 1 1 d . . .
H53_1 H -0.2476 -0.0672 0.1388 0.062 Uiso 1 1 calc R B .
C63_1 C -0.2816(6) -0.1295(7) 0.0411(6) 0.061(2) Uani 1 1 d . B .
H63A_1 H -0.3011 -0.1053 -0.0127 0.077 Uiso 0.87 1 calc PR C 1
H6A3_1 H -0.2290 -0.1401 0.0488 0.077 Uiso 0.87 1 calc PR C 1
O63A_1 O -0.3284(4) -0.1768(7) 0.0266(4) 0.0552(16) Uani 0.87 1 d P B 1
O63B_1 O -0.220(5) -0.152(4) 0.035(6) 0.10(2) Uiso 0.13 1 d P B 2
O23_1 O -0.3626(3) -0.0593(7) 0.3385(4) 0.0515(14) Uani 1 1 d . . .
O33_1 O -0.2464(3) -0.1424(7) 0.3708(4) 0.0502(13) Uani 1 1 d . B .
O43_1 O -0.1788(3) -0.1503(6) 0.2357(3) 0.0406(12) Uani 1 1 d . . .
O53_1 O -0.3614(3) -0.0824(7) 0.1060(4) 0.0509(14) Uani 1 1 d . B .
C14_1 C -0.1608(4) -0.2063(7) 0.2251(5) 0.0437(17) Uani 1 1 d . B .
H14_1 H -0.2080 -0.2287 0.2092 0.055 Uiso 1 1 calc R . .
C24_1 C -0.1034(5) -0.2257(7) 0.3153(5) 0.0442(18) Uani 1 1 d . . .
H24_1 H -0.0923 -0.2647 0.3086 0.055 Uiso 1 1 calc R B .
C34_1 C -0.0289(4) -0.1936(7) 0.3393(5) 0.0415(17) Uani 1 1 d . B .
H34_1 H -0.0391 -0.1546 0.3479 0.052 Uiso 1 1 calc R . .
C44_1 C 0.0007(5) -0.1982(7) 0.2613(5) 0.0436(18) Uani 1 1 d . . .
H44_1 H 0.0160 -0.2365 0.2564 0.054 Uiso 1 1 calc R B .
C54_1 C -0.0597(4) -0.1805(7) 0.1693(5) 0.0412(17) Uani 1 1 d . B .
H54_1 H -0.0708 -0.1412 0.1739 0.052 Uiso 1 1 calc R . .
C64_1 C -0.0387(5) -0.1879(7) 0.0877(5) 0.0468(19) Uani 1 1 d . . .
H64A_1 H -0.0832 -0.1803 0.0317 0.059 Uiso 0.89 1 calc PR B 1
H6A4_1 H 0.0020 -0.1620 0.0901 0.059 Uiso 0.89 1 calc PR B 1
O64A_1 O -0.0127(4) -0.2424(7) 0.0837(4) 0.0454(14) Uani 0.89 1 d P B 1
O64B_1 O -0.104(4) -0.201(3) 0.004(5) 0.087(19) Uiso 0.11 1 d P B 2
O24_1 O -0.1336(3) -0.2213(6) 0.3879(3) 0.0440(12) Uani 1 1 d . B .
O34_1 O 0.0268(3) -0.2142(7) 0.4238(4) 0.0538(14) Uani 1 1 d . . .
O44_1 O 0.0663(3) -0.1629(6) 0.2806(3) 0.0406(12) Uani 1 1 d . B .
O54_1 O -0.1303(3) -0.2112(6) 0.1537(3) 0.0400(11) Uani 1 1 d . . .
C15_1 C 0.1351(4) -0.1853(7) 0.2791(6) 0.0461(18) Uani 1 1 d . . .
H15_1 H 0.1282 -0.2253 0.2690 0.058 Uiso 1 1 calc R B .
C25_1 C 0.1958(4) -0.1753(7) 0.3735(5) 0.0449(18) Uani 1 1 d . B .
H25_1 H 0.2437 -0.1924 0.3732 0.056 Uiso 1 1 calc R . .
C35_1 C 0.2111(5) -0.1158(7) 0.3892(5) 0.0447(18) Uani 1 1 d . . .
H35_1 H 0.1638 -0.0978 0.3897 0.056 Uiso 1 1 calc R B .
C45_1 C 0.2325(4) -0.0906(7) 0.3109(5) 0.0403(17) Uani 1 1 d . B .
H45_1 H 0.2825 -0.1057 0.3136 0.050 Uiso 1 1 calc R . .
C55_1 C 0.1708(4) -0.1047(7) 0.2158(5) 0.0418(17) Uani 1 1 d . . .
H55_1 H 0.1228 -0.0846 0.2083 0.052 Uiso 1 1 calc R B .
C65_1 C 0.1969(6) -0.0902(8) 0.1384(6) 0.063(2) Uani 1 1 d . B .
O25_1 O 0.1778(3) -0.2004(7) 0.4452(4) 0.0564(15) Uani 1 1 d . . .
O35_1 O 0.2709(3) -0.1056(7) 0.4753(4) 0.0524(14) Uani 1 1 d . B .
O45_1 O 0.2394(3) -0.0333(6) 0.3237(4) 0.0446(13) Uani 1 1 d . . .
O55_1 O 0.1555(3) -0.1625(6) 0.2071(4) 0.0463(13) Uani 1 1 d . B .
O65A_1 O 0.2684(7) -0.1252(8) 0.1501(7) 0.070(3) Uani 0.57 1 d P B 1
O65B_1 O 0.1256(10) -0.0792(10) 0.0492(12) 0.077(4) Uani 0.43 1 d P B 2
C16_1 C 0.3096(5) -0.0064(8) 0.3245(6) 0.061(2) Uani 1 1 d . B .
H16_1 H 0.3479 -0.0346 0.3256 0.077 Uiso 1 1 calc R . .
C26_1 C 0.3388(6) 0.0263(7) 0.4138(7) 0.063(2) Uani 1 1 d . . .
H26_1 H 0.3872 0.0442 0.4168 0.079 Uiso 1 1 calc R B .
C36_1 C 0.2834(5) 0.0704(7) 0.4114(6) 0.057(2) Uani 1 1 d . B .
H36_1 H 0.2353 0.0535 0.4117 0.072 Uiso 1 1 calc R . .
C46_1 C 0.2654(6) 0.1049(7) 0.3267(7) 0.061(2) Uani 1 1 d . . .
H46_1 H 0.3115 0.1263 0.3309 0.076 Uiso 1 1 calc R B .
C56_1 C 0.2425(7) 0.0692(7) 0.2408(6) 0.067(3) Uani 1 1 d . B .
H56_1 H 0.1924 0.0523 0.2334 0.084 Uiso 1 1 calc R . .
C66_1 C 0.2312(12) 0.1032(8) 0.1531(8) 0.120(7) Uani 1 1 d . . .
H66A_1 H 0.1982 0.1346 0.1515 0.150 Uiso 1 1 calc R B .
H6A6_1 H 0.2811 0.1172 0.1557 0.150 Uiso 1 1 calc R . .
O26_1 O 0.3559(4) -0.0073(7) 0.4924(5) 0.0643(16) Uani 1 1 d . B .
O36_1 O 0.3158(4) 0.1045(7) 0.4944(4) 0.0653(17) Uani 1 1 d . . .
O46_1 O 0.2050(3) 0.1414(7) 0.3196(4) 0.0509(14) Uani 1 1 d . B .
O56_1 O 0.2946(5) 0.0260(7) 0.2465(5) 0.074(2) Uani 1 1 d . . .
O66_1 O 0.1958(6) 0.0703(8) 0.0657(7) 0.113(3) Uani 1 1 d . B .
C17_1 C 0.2191(5) 0.1978(7) 0.3154(6) 0.0473(19) Uani 1 1 d . . .
H17_1 H 0.2741 0.2037 0.3263 0.059 Uiso 1 1 calc R B .
C27_1 C 0.1983(4) 0.2266(7) 0.3900(5) 0.0443(18) Uani 1 1 d . B .
H27_1 H 0.2078 0.2663 0.3870 0.055 Uiso 1 1 calc R . .
C37_1 C 0.1159(5) 0.2185(7) 0.3748(5) 0.051(2) Uani 1 1 d . . .
H37_1 H 0.1059 0.1789 0.3777 0.064 Uiso 1 1 calc R B .
C47_1 C 0.0683(5) 0.2394(7) 0.2827(6) 0.050(2) Uani 1 1 d . B .
H47_1 H 0.0731 0.2798 0.2817 0.063 Uiso 1 1 calc R . .
C57_1 C 0.0920(5) 0.2142(8) 0.2058(6) 0.055(2) Uani 1 1 d . . .
H57_1 H 0.0797 0.1746 0.2020 0.069 Uiso 1 1 calc R B .
C67_1 C 0.0527(7) 0.2386(8) 0.1133(7) 0.079(3) Uani 1 1 d . B .
H67A_1 H 0.0710 0.2208 0.0684 0.099 Uiso 1 1 calc R . .
H6A7_1 H -0.0026 0.2320 0.0939 0.099 Uiso 1 1 calc R . .
O27_1 O 0.2484(3) 0.2061(7) 0.4796(3) 0.0455(12) Uani 1 1 d . . .
O37_1 O 0.0996(3) 0.2459(7) 0.4470(4) 0.0606(16) Uani 1 1 d . B .
O47_1 O -0.0108(3) 0.2249(7) 0.2624(4) 0.0526(14) Uani 1 1 d . . .
O57_1 O 0.1734(3) 0.2199(7) 0.2283(4) 0.0502(13) Uani 1 1 d . B .
O67_1 O 0.0665(4) 0.2976(7) 0.1130(4) 0.077(2) Uani 1 1 d . . .
O67A_2 O 0.0321(7) 0.3931(9) 0.9190(8) 0.061(3) Uiso 0.58 1 d P D 1
O67B_2 O 0.0342(10) 0.3690(11) 0.9021(12) 0.069(5) Uiso 0.42 1 d P E 2
O32A_2 O 0.4593(6) 0.0302(7) 0.2227(7) 0.075(3) Uiso 0.69 1 d P F 1
O32B_2 O 0.4791(16) 0.0242(14) 0.3047(19) 0.094(7) Uiso 0.31 1 d P G 2
O64A_2 O 0.3964(7) 0.1773(8) 0.0940(8) 0.073(3) Uiso 0.65 1 d P H 1
O64B_2 O 0.4368(15) 0.1558(13) 0.1301(17) 0.087(6) Uiso 0.35 1 d P I 2
O34A_2 O 0.4436(7) 0.1772(8) 0.5954(9) 0.080(3) Uiso 0.61 1 d P J 1
O34B_2 O 0.4628(13) 0.1629(12) 0.5532(17) 0.090(6) Uiso 0.39 1 d P K 2
O35A_2 O 0.0857(10) 0.3682(10) 0.5384(15) 0.069(5) Uiso 0.39 1 d P . .
O35B_2 O 0.0926(14) 0.3546(13) 0.503(2) 0.084(6) Uiso 0.35 1 d P . .
O65A_2 O 0.0824(7) 0.4188(8) 0.7777(9) 0.071(3) Uiso 0.55 1 d P . .
O65B_2 O 0.1013(18) 0.4553(15) 0.827(2) 0.082(8) Uiso 0.25 1 d P . .
O62A_2 O 0.4279(7) 0.1327(8) 0.2720(8) 0.079(3) Uiso 0.63 1 d P L 1
O62B_2 O 0.3500(12) 0.1181(11) 0.1975(15) 0.083(5) Uiso 0.37 1 d P M 2
OW1_2 O 0.0892(17) 0.0126(14) 0.853(2) 0.028(7) Uiso 0.14 1 d P . .
OW2_2 O 0.037(3) 0.021(2) 0.724(4) 0.054(12) Uiso 0.11 1 d P . .
O26_2 O 0.494(2) -0.0400(19) 0.543(3) 0.091(9) Uiso 0.23 1 d P . .
O21_2 O 0.021(2) 0.3956(19) 0.362(3) 0.101(11) Uiso 0.24 1 d P . .
O23_2 O 0.002(2) 0.4347(18) 0.405(3) 0.083(9) Uiso 0.22 1 d P . .
S1_3 S 0.1142(4) 0.0423(7) -0.0825(6) 0.0791(19) Uiso 0.38 1 d PD . .
N1_3 N -0.0234(14) 0.0590(12) 0.0499(17) 0.074(6) Uiso 0.38 1 d PD . .
HN1_3 H -0.0074 0.0656 0.1089 0.093 Uiso 0.38 1 calc PR . .
N3_3 N 0.0043(13) 0.0173(11) 0.1116(15) 0.072(6) Uiso 0.38 1 d PD . .
N2_3 N 0.0651(16) 0.0403(13) -0.0130(19) 0.078(6) Uiso 0.38 1 d PD . .
HN2_3 H 0.0820 0.0145 0.0279 0.098 Uiso 0.38 1 calc PR . .
O3_3 O -0.0199(15) 0.1078(14) -0.0799(17) 0.104(7) Uiso 0.38 1 d P . .
O2_3 O 0.1680(12) -0.0013(11) -0.0563(16) 0.088(6) Uiso 0.38 1 d PD . .
O1_3 O 0.1435(14) 0.0950(12) -0.0821(17) 0.097(6) Uiso 0.38 1 d PD . .
C13_3 C -0.0460(13) -0.0264(11) 0.0908(18) 0.059(6) Uiso 0.38 1 d PD . .
H13A_3 H -0.0168 -0.0582 0.1234 0.073 Uiso 0.38 1 calc PR . .
HA13_3 H -0.0602 -0.0336 0.0245 0.073 Uiso 0.38 1 calc PR . .
C12_3 C -0.1218(14) -0.0255(13) 0.1106(17) 0.065(6) Uiso 0.38 1 d PD . .
H12A_3 H -0.1416 -0.0473 0.1502 0.081 Uiso 0.38 1 calc PR . .
HA12_3 H -0.0918 -0.0486 0.0844 0.081 Uiso 0.38 1 calc PR . .
C11_3 C -0.112(2) -0.0123(15) 0.209(2) 0.086(9) Uiso 0.38 1 d PD . .
H11A_3 H -0.1580 -0.0245 0.2196 0.107 Uiso 0.38 1 calc PR . .
HA11_3 H -0.0690 -0.0344 0.2498 0.107 Uiso 0.38 1 calc PR . .
C8A_3 C 0.0000 0.0702(18) 0.0000 0.066(9) Uiso 0.38 2 d SPD . .
C9_3 C 0.0326(18) 0.0339(16) 0.2084(19) 0.082(8) Uiso 0.38 1 d PD . .
H9A_3 H 0.0766 0.0589 0.2255 0.103 Uiso 0.38 1 calc PR . .
HA9_3 H 0.0421 0.0034 0.2522 0.103 Uiso 0.38 1 calc PR . .
C10_3 C -0.097(2) 0.0453(15) 0.241(3) 0.095(9) Uiso 0.38 1 d PD . .
H10A_3 H -0.0714 0.0480 0.3083 0.118 Uiso 0.38 1 calc PR . .
HA10_3 H -0.1444 0.0671 0.2213 0.118 Uiso 0.38 1 calc PR . .
C6B_3 C -0.043(4) 0.062(4) 0.189(6) 0.22(3) Uiso 0.38 1 d PD . .
HC6B_3 H -0.0179 0.0648 0.1438 0.272 Uiso 0.38 1 calc PR . .
HCB6_3 H -0.0924 0.0816 0.1666 0.272 Uiso 0.38 1 calc PR . .
C7_3 C -0.104(3) 0.005(2) -0.492(3) 0.119(13) Uiso 0.38 1 d PD . .
H7A_3 H -0.1174 0.0406 -0.5216 0.149 Uiso 0.38 1 calc PR . .
H7B_3 H -0.1503 -0.0150 -0.4987 0.149 Uiso 0.38 1 calc PR . .
H7C_3 H -0.0744 -0.0152 -0.5219 0.149 Uiso 0.38 1 calc PR . .
C4_3 C -0.045(2) 0.0144(17) -0.366(2) 0.092(9) Uiso 0.38 1 d PD . .
C1_3 C 0.0476(16) 0.0293(15) -0.2046(19) 0.071(7) Uiso 0.38 1 d PD . .
C2_3 C 0.035(2) -0.0173(18) -0.229(3) 0.096(10) Uiso 0.38 1 d P . .
H2_3 H 0.0569 -0.0470 -0.1903 0.119 Uiso 0.38 1 calc PR . .
C3_3 C -0.012(2) -0.023(2) -0.314(3) 0.113(12) Uiso 0.38 1 d P . .
H3_3 H -0.0223 -0.0593 -0.3367 0.141 Uiso 0.38 1 calc PR . .
C5_3 C -0.026(3) 0.068(3) -0.342(4) 0.143(16) Uiso 0.38 1 d P . .
H5_3 H -0.0378 0.0981 -0.3833 0.179 Uiso 0.38 1 calc PR . .
C6A_3 C 0.0144(12) 0.0717(11) -0.2435(15) 0.047(5) Uiso 0.38 1 d P . .
H6A_3 H 0.0157 0.1042 -0.2105 0.059 Uiso 0.38 1 calc PR . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C11_1 O51_1 1.402(10) . ?
C11_1 O47_1 1.418(12) . ?
C11_1 C21_1 1.486(14) . ?
C21_1 O21_1 1.416(10) . ?
C21_1 C31_1 1.533(13) . ?
C31_1 O31_1 1.389(10) . ?
C31_1 C41_1 1.497(12) . ?
C41_1 O41_1 1.422(10) . ?
C41_1 C51_1 1.497(13) . ?
C51_1 O51_1 1.436(10) . ?
C51_1 C61B_1 1.544(9) . ?
C51_1 C61A_1 1.62(2) . ?
C61A_1 O61A_1 1.07(2) . ?
C61B_1 O61B_1 1.1903(4) . ?
O41_1 C12_1 1.389(10) . ?
C12_1 O52_1 1.396(11) . ?
C12_1 C22_1 1.523(11) . ?
C22_1 O22_1 1.393(10) . ?
C22_1 C32_1 1.518(12) . ?
C32_1 O32_1 1.445(9) . ?
C32_1 C42_1 1.503(11) . ?
C42_1 O42_1 1.411(10) . ?
C42_1 C52_1 1.496(11) . ?
C52_1 O52_1 1.422(10) . ?
C52_1 C62_1 1.507(14) . ?
C62_1 O62A_1 1.162(16) . ?
C62_1 O62B_1 1.330(15) . ?
O42_1 C13_1 1.393(10) . ?
C13_1 O53_1 1.422(10) . ?
C13_1 C23_1 1.487(12) . ?
C23_1 O23_1 1.395(10) . ?
C23_1 C33_1 1.513(12) . ?
C33_1 O33_1 1.422(10) . ?
C33_1 C43_1 1.516(11) . ?
C43_1 O43_1 1.425(10) . ?
C43_1 C53_1 1.512(12) . ?
C53_1 O53_1 1.455(10) . ?
C53_1 C63_1 1.502(13) . ?
C63_1 O63B_1 1.29(8) . ?
C63_1 O63A_1 1.403(13) . ?
O43_1 C14_1 1.418(9) . ?
C14_1 O54_1 1.406(9) . ?
C14_1 C24_1 1.483(11) . ?
C24_1 O24_1 1.417(9) . ?
C24_1 C34_1 1.507(11) . ?
C34_1 O34_1 1.424(10) . ?
C34_1 C44_1 1.488(12) . ?
C44_1 O44_1 1.425(10) . ?
C44_1 C54_1 1.512(11) . ?
C54_1 O54_1 1.445(9) . ?
C54_1 C64_1 1.449(11) . ?
C64_1 O64A_1 1.411(10) . ?
C64_1 O64B_1 1.44(8) . ?
O44_1 C15_1 1.390(9) . ?
C15_1 O55_1 1.402(10) . ?
C15_1 C25_1 1.498(12) . ?
C25_1 O25_1 1.398(10) . ?
C25_1 C35_1 1.471(12) . ?
C35_1 O35_1 1.405(10) . ?
C35_1 C45_1 1.521(11) . ?
C45_1 O45_1 1.400(9) . ?
C45_1 C55_1 1.532(11) . ?
C55_1 O55_1 1.424(9) . ?
C55_1 C65_1 1.476(13) . ?
C65_1 O65A_1 1.525(17) . ?
C65_1 O65B_1 1.54(2) . ?
O45_1 C16_1 1.448(11) . ?
C16_1 O56_1 1.372(13) . ?
C16_1 C26_1 1.503(13) . ?
C26_1 O26_1 1.393(13) . ?
C26_1 C36_1 1.470(14) . ?
C36_1 O36_1 1.453(11) . ?
C36_1 C46_1 1.479(14) . ?
C46_1 O46_1 1.397(13) . ?
C46_1 C56_1 1.503(13) . ?
C56_1 O56_1 1.403(14) . ?
C56_1 C66_1 1.526(15) . ?
C66_1 O66_1 1.492(16) . ?
O46_1 C17_1 1.393(10) . ?
C17_1 O57_1 1.405(10) . ?
C17_1 C27_1 1.504(12) . ?
C27_1 O27_1 1.441(9) . ?
C27_1 C37_1 1.470(11) . ?
C37_1 O37_1 1.412(10) . ?
C37_1 C47_1 1.460(12) . ?
C47_1 O47_1 1.424(10) . ?
C47_1 C57_1 1.526(13) . ?
C57_1 O57_1 1.426(10) . ?
C57_1 C67_1 1.466(14) . ?
C67_1 O67_1 1.448(15) . ?
O35A_2 O35B_2 0.69(3) . ?
O65A_2 O65B_2 1.14(3) . ?
OW1_2 C1_3 1.02(4) 1_556 ?
OW1_2 C12_3 1.13(4) 2_556 ?
OW1_2 S1_3 1.17(3) 1_556 ?
OW1_2 C11_3 1.32(5) 2_556 ?
OW1_2 C2_3 1.49(5) 1_556 ?
OW1_2 C6B_3 1.47(10) 2_556 ?
OW1_2 O2_3 1.65(4) 1_556 ?
OW1_2 C13_3 1.66(4) 2_556 ?
OW1_2 C10_3 1.70(5) 2_556 ?
OW2_2 C1_3 1.07(5) 1_556 ?
OW2_2 C2_3 1.19(6) 1_556 ?
OW2_2 C10_3 1.19(6) 2_556 ?
OW2_2 C3_3 1.40(7) 1_556 ?
OW2_2 C6A_3 1.44(6) 1_556 ?
OW2_2 C11_3 1.61(6) 2_556 ?
OW2_2 C6B_3 1.64(9) 2_556 ?
OW2_2 C4_3 1.66(6) 1_556 ?
OW2_2 C5_3 1.69(8) 1_556 ?
O26_2 O23_2 0.99(5) 4_546 ?
O26_2 O26_2 1.41(8) 2_656 ?
O21_2 O23_2 1.28(6) . ?
O23_2 O26_2 0.99(5) 4_556 ?
S1_3 OW1_2 1.17(3) 1_554 ?
S1_3 O1_3 1.38(3) . ?
S1_3 O2_3 1.40(2) . ?
S1_3 N2_3 1.63(3) . ?
S1_3 C12_3 1.72(3) 2 ?
S1_3 C1_3 1.86(3) . ?
S1_3 C6B_3 1.75(9) 2 ?
S1_3 N1_3 1.96(2) 2 ?
S1_3 C13_3 2.06(3) 2 ?
S1_3 N3_3 2.16(2) 2 ?
N1_3 N2_3 0.90(3) 2 ?
N1_3 C8A_3 1.04(2) . ?
N1_3 N3_3 1.35(3) . ?
N1_3 O3_3 1.41(4) 2 ?
N1_3 S1_3 1.96(2) 2 ?
N3_3 C13_3 1.37(3) . ?
N3_3 C9_3 1.44(3) . ?
N3_3 N2_3 1.69(3) 2 ?
N3_3 S1_3 2.16(2) 2 ?
N2_3 C8A_3 1.48(3) . ?
O3_3 N1_3 1.41(4) 2 ?
O3_3 C8A_3 1.46(4) . ?
O2_3 C12_3 1.12(3) 2 ?
O2_3 OW1_2 1.65(4) 1_554 ?
C13_3 C12_3 1.54(3) . ?
C12_3 OW1_2 1.13(4) 2_556 ?
C12_3 O2_3 1.12(3) 2 ?
C12_3 C11_3 1.49(3) . ?
C12_3 S1_3 1.72(3) 2 ?
C12_3 C2_3 1.96(5) 2 ?
C11_3 C10_3 1.47(4) . ?
C8A_3 N1_3 1.04(2) 2 ?
C8A_3 O3_3 1.46(4) 2 ?
C8A_3 N2_3 1.48(3) 2 ?
C9_3 C6B_3 1.49(5) . ?
C10_3 C6B_3 1.54(5) . ?
C6B_3 C6A_3 0.85(9) 2 ?
C6B_3 C1_3 0.84(8) 2 ?
C6B_3 OW1_2 1.47(10) 2_556 ?
C6B_3 OW2_2 1.64(9) 2_556 ?
C6B_3 S1_3 1.75(9) 2 ?
C7_3 C4_3 1.86(5) . ?
C4_3 C3_3 1.23(5) . ?
C4_3 C5_3 1.37(7) . ?
C4_3 OW2_2 1.66(6) 1_554 ?
C1_3 C6B_3 0.84(8) 2 ?
C1_3 OW1_2 1.02(4) 1_554 ?
C1_3 OW2_2 1.07(5) 1_554 ?
C1_3 C2_3 1.19(5) . ?
C1_3 C6A_3 1.23(4) . ?
C1_3 C10_3 1.29(5) 2 ?
C1_3 C9_3 1.47(5) 2 ?
C1_3 C11_3 1.58(5) 2 ?
C2_3 C3_3 1.28(6) . ?
C5_3 C6A_3 1.43(6) . ?

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
O51_1 C11_1 O47_1 108.6(8) . . ?
O51_1 C11_1 C21_1 109.6(7) . . ?
O47_1 C11_1 C21_1 108.5(6) . . ?
O21_1 C21_1 C11_1 109.3(7) . . ?
O21_1 C21_1 C31_1 110.3(7) . . ?
C11_1 C21_1 C31_1 112.9(8) . . ?
O31_1 C31_1 C41_1 111.1(7) . . ?
O31_1 C31_1 C21_1 110.9(7) . . ?
C41_1 C31_1 C21_1 106.6(6) . . ?
O41_1 C41_1 C51_1 110.2(8) . . ?
O41_1 C41_1 C31_1 106.5(7) . . ?
C51_1 C41_1 C31_1 110.5(7) . . ?
O51_1 C51_1 C41_1 111.1(8) . . ?
O51_1 C51_1 C61B_1 110.8(7) . . ?
C41_1 C51_1 C61B_1 122.4(6) . . ?
O51_1 C51_1 C61A_1 101.7(8) . . ?
C41_1 C51_1 C61A_1 106.5(8) . . ?
C61B_1 C51_1 C61A_1 27.0(7) . . ?
O61A_1 C61A_1 C51_1 120.8(15) . . ?
O61B_1 C61B_1 C51_1 116.3(4) . . ?
C12_1 O41_1 C41_1 117.6(6) . . ?
C11_1 O51_1 C51_1 116.1(6) . . ?
O41_1 C12_1 O52_1 112.6(7) . . ?
O41_1 C12_1 C22_1 108.1(6) . . ?
O52_1 C12_1 C22_1 109.9(7) . . ?
O22_1 C22_1 C32_1 112.5(6) . . ?
O22_1 C22_1 C12_1 110.5(7) . . ?
C32_1 C22_1 C12_1 107.0(7) . . ?
O32_1 C32_1 C42_1 108.6(6) . . ?
O32_1 C32_1 C22_1 109.0(6) . . ?
C42_1 C32_1 C22_1 110.4(6) . . ?
O42_1 C42_1 C52_1 109.6(6) . . ?
O42_1 C42_1 C32_1 106.7(6) . . ?
C52_1 C42_1 C32_1 111.7(7) . . ?
O52_1 C52_1 C42_1 109.5(7) . . ?
O52_1 C52_1 C62_1 107.3(7) . . ?
C42_1 C52_1 C62_1 110.7(7) . . ?
O62A_1 C62_1 O62B_1 94.7(10) . . ?
O62A_1 C62_1 C52_1 116.9(10) . . ?
O62B_1 C62_1 C52_1 117.9(11) . . ?
C13_1 O42_1 C42_1 119.7(6) . . ?
C12_1 O52_1 C52_1 114.2(6) . . ?
O42_1 C13_1 O53_1 110.2(6) . . ?
O42_1 C13_1 C23_1 108.5(6) . . ?
O53_1 C13_1 C23_1 110.1(6) . . ?
O23_1 C23_1 C13_1 110.9(6) . . ?
O23_1 C23_1 C33_1 110.4(7) . . ?
C13_1 C23_1 C33_1 109.6(6) . . ?
O33_1 C33_1 C23_1 110.8(6) . . ?
O33_1 C33_1 C43_1 106.9(6) . . ?
C23_1 C33_1 C43_1 107.4(7) . . ?
O43_1 C43_1 C53_1 107.6(6) . . ?
O43_1 C43_1 C33_1 108.5(6) . . ?
C53_1 C43_1 C33_1 110.1(7) . . ?
O53_1 C53_1 C63_1 105.4(7) . . ?
O53_1 C53_1 C43_1 107.9(6) . . ?
C63_1 C53_1 C43_1 113.0(7) . . ?
O63B_1 C63_1 O63A_1 99(4) . . ?
O63B_1 C63_1 C53_1 123(4) . . ?
O63A_1 C63_1 C53_1 109.6(7) . . ?
C14_1 O43_1 C43_1 117.7(6) . . ?
C13_1 O53_1 C53_1 112.9(6) . . ?
O54_1 C14_1 O43_1 110.2(6) . . ?
O54_1 C14_1 C24_1 110.4(6) . . ?
O43_1 C14_1 C24_1 108.2(6) . . ?
O24_1 C24_1 C14_1 110.9(6) . . ?
O24_1 C24_1 C34_1 110.8(6) . . ?
C14_1 C24_1 C34_1 110.4(6) . . ?
O34_1 C34_1 C44_1 110.6(6) . . ?
O34_1 C34_1 C24_1 109.8(6) . . ?
C44_1 C34_1 C24_1 109.6(6) . . ?
O44_1 C44_1 C34_1 108.7(6) . . ?
O44_1 C44_1 C54_1 108.2(6) . . ?
C34_1 C44_1 C54_1 111.5(7) . . ?
O54_1 C54_1 C64_1 107.5(6) . . ?
O54_1 C54_1 C44_1 109.2(6) . . ?
C64_1 C54_1 C44_1 115.6(7) . . ?
O64A_1 C64_1 O64B_1 87(3) . . ?
O64A_1 C64_1 C54_1 110.8(6) . . ?
O64B_1 C64_1 C54_1 113(3) . . ?
C15_1 O44_1 C44_1 118.6(6) . . ?
C14_1 O54_1 C54_1 114.8(5) . . ?
O44_1 C15_1 O55_1 111.6(6) . . ?
O44_1 C15_1 C25_1 107.0(6) . . ?
O55_1 C15_1 C25_1 112.1(6) . . ?
O25_1 C25_1 C35_1 112.5(7) . . ?
O25_1 C25_1 C15_1 112.4(6) . . ?
C35_1 C25_1 C15_1 110.4(6) . . ?
O35_1 C35_1 C25_1 111.5(7) . . ?
O35_1 C35_1 C45_1 109.3(6) . . ?
C25_1 C35_1 C45_1 110.6(7) . . ?
O45_1 C45_1 C35_1 108.7(6) . . ?
O45_1 C45_1 C55_1 110.6(6) . . ?
C35_1 C45_1 C55_1 110.2(6) . . ?
O55_1 C55_1 C65_1 105.6(7) . . ?
O55_1 C55_1 C45_1 111.1(6) . . ?
C65_1 C55_1 C45_1 111.4(7) . . ?
C55_1 C65_1 O65A_1 107.2(8) . . ?
C55_1 C65_1 O65B_1 109.3(10) . . ?
O65A_1 C65_1 O65B_1 128.9(10) . . ?
C45_1 O45_1 C16_1 118.8(6) . . ?
C15_1 O55_1 C55_1 114.5(6) . . ?
O56_1 C16_1 O45_1 110.6(8) . . ?
O56_1 C16_1 C26_1 112.8(9) . . ?
O45_1 C16_1 C26_1 105.7(6) . . ?
O26_1 C26_1 C36_1 112.5(7) . . ?
O26_1 C26_1 C16_1 112.1(8) . . ?
C36_1 C26_1 C16_1 109.9(8) . . ?
O36_1 C36_1 C26_1 109.1(8) . . ?
O36_1 C36_1 C46_1 109.9(7) . . ?
C26_1 C36_1 C46_1 111.4(8) . . ?
O46_1 C46_1 C36_1 110.2(7) . . ?
O46_1 C46_1 C56_1 109.3(9) . . ?
C36_1 C46_1 C56_1 110.3(7) . . ?
O56_1 C56_1 C46_1 113.8(9) . . ?
O56_1 C56_1 C66_1 109.1(9) . . ?
C46_1 C56_1 C66_1 111.6(8) . . ?
O66_1 C66_1 C56_1 112.4(9) . . ?
C17_1 O46_1 C46_1 117.6(6) . . ?
C16_1 O56_1 C56_1 113.3(6) . . ?
O46_1 C17_1 O57_1 111.0(6) . . ?
O46_1 C17_1 C27_1 108.4(6) . . ?
O57_1 C17_1 C27_1 108.4(7) . . ?
O27_1 C27_1 C37_1 112.3(6) . . ?
O27_1 C27_1 C17_1 108.2(7) . . ?
C37_1 C27_1 C17_1 110.7(6) . . ?
O37_1 C37_1 C47_1 111.8(7) . . ?
O37_1 C37_1 C27_1 108.4(6) . . ?
C47_1 C37_1 C27_1 109.7(7) . . ?
O47_1 C47_1 C37_1 109.8(7) . . ?
O47_1 C47_1 C57_1 106.9(6) . . ?
C37_1 C47_1 C57_1 111.6(8) . . ?
O57_1 C57_1 C67_1 107.8(7) . . ?
O57_1 C57_1 C47_1 110.3(6) . . ?
C67_1 C57_1 C47_1 114.0(9) . . ?
O67_1 C67_1 C57_1 112.0(8) . . ?
C47_1 O47_1 C11_1 117.1(6) . . ?
C17_1 O57_1 C57_1 114.4(6) . . ?
C1_3 OW1_2 C12_3 148(4) 1_556 2_556 ?
C1_3 OW1_2 S1_3 116(3) 1_556 1_556 ?
C12_3 OW1_2 S1_3 96(3) 2_556 1_556 ?
C1_3 OW1_2 C11_3 84(3) 1_556 2_556 ?
C12_3 OW1_2 C11_3 75(3) 2_556 2_556 ?
S1_3 OW1_2 C11_3 139(3) 1_556 2_556 ?
C1_3 OW1_2 C2_3 52(3) 1_556 1_556 ?
C12_3 OW1_2 C2_3 96(3) 2_556 1_556 ?
S1_3 OW1_2 C2_3 162(3) 1_556 1_556 ?
C11_3 OW1_2 C2_3 57(2) 2_556 1_556 ?
C1_3 OW1_2 C6B_3 34(3) 1_556 2_556 ?
C12_3 OW1_2 C6B_3 175(4) 2_556 2_556 ?
S1_3 OW1_2 C6B_3 82(3) 1_556 2_556 ?
C11_3 OW1_2 C6B_3 110(4) 2_556 2_556 ?
C2_3 OW1_2 C6B_3 85(4) 1_556 2_556 ?
C1_3 OW1_2 O2_3 166(3) 1_556 1_556 ?
C12_3 OW1_2 O2_3 42.8(18) 2_556 1_556 ?
S1_3 OW1_2 O2_3 56.9(15) 1_556 1_556 ?
C11_3 OW1_2 O2_3 96(2) 2_556 1_556 ?
C2_3 OW1_2 O2_3 138(3) 1_556 1_556 ?
C6B_3 OW1_2 O2_3 137(4) 2_556 1_556 ?
C1_3 OW1_2 C13_3 109(3) 1_556 2_556 ?
C12_3 OW1_2 C13_3 63(2) 2_556 2_556 ?
S1_3 OW1_2 C13_3 92(2) 1_556 2_556 ?
C11_3 OW1_2 C13_3 117(3) 2_556 2_556 ?
C2_3 OW1_2 C13_3 82(2) 1_556 2_556 ?
C6B_3 OW1_2 C13_3 112(3) 2_556 2_556 ?
O2_3 OW1_2 C13_3 83.8(19) 1_556 2_556 ?
C1_3 OW1_2 C10_3 49(3) 1_556 2_556 ?
C12_3 OW1_2 C10_3 127(3) 2_556 2_556 ?
S1_3 OW1_2 C10_3 107(2) 1_556 2_556 ?
C11_3 OW1_2 C10_3 57(2) 2_556 2_556 ?
C2_3 OW1_2 C10_3 75(2) 1_556 2_556 ?
C6B_3 OW1_2 C10_3 57(3) 2_556 2_556 ?
O2_3 OW1_2 C10_3 119(2) 1_556 2_556 ?
C13_3 OW1_2 C10_3 155(3) 2_556 2_556 ?
C1_3 OW2_2 C2_3 63(4) 1_556 1_556 ?
C1_3 OW2_2 C10_3 69(4) 1_556 2_556 ?
C2_3 OW2_2 C10_3 110(5) 1_556 2_556 ?
C1_3 OW2_2 C3_3 114(5) 1_556 1_556 ?
C2_3 OW2_2 C3_3 59(3) 1_556 1_556 ?
C10_3 OW2_2 C3_3 158(5) 2_556 1_556 ?
C1_3 OW2_2 C6A_3 56(3) 1_556 1_556 ?
C2_3 OW2_2 C6A_3 112(4) 1_556 1_556 ?
C10_3 OW2_2 C6A_3 76(3) 2_556 1_556 ?
C3_3 OW2_2 C6A_3 124(4) 1_556 1_556 ?
C1_3 OW2_2 C11_3 69(3) 1_556 2_556 ?
C2_3 OW2_2 C11_3 55(3) 1_556 2_556 ?
C10_3 OW2_2 C11_3 61(3) 2_556 2_556 ?
C3_3 OW2_2 C11_3 99(4) 1_556 2_556 ?
C6A_3 OW2_2 C11_3 120(4) 1_556 2_556 ?
C1_3 OW2_2 C6B_3 27(4) 1_556 2_556 ?
C2_3 OW2_2 C6B_3 89(5) 1_556 2_556 ?
C10_3 OW2_2 C6B_3 63(3) 2_556 2_556 ?
C3_3 OW2_2 C6B_3 130(5) 1_556 2_556 ?
C6A_3 OW2_2 C6B_3 31(3) 1_556 2_556 ?
C11_3 OW2_2 C6B_3 89(4) 2_556 2_556 ?
C1_3 OW2_2 C4_3 130(5) 1_556 1_556 ?
C2_3 OW2_2 C4_3 102(4) 1_556 1_556 ?
C10_3 OW2_2 C4_3 148(5) 2_556 1_556 ?
C3_3 OW2_2 C4_3 46(3) 1_556 1_556 ?
C6A_3 OW2_2 C4_3 94(3) 1_556 1_556 ?
C11_3 OW2_2 C4_3 143(4) 2_556 1_556 ?
C6B_3 OW2_2 C4_3 121(4) 2_556 1_556 ?
C1_3 OW2_2 C5_3 109(5) 1_556 1_556 ?
C2_3 OW2_2 C5_3 136(5) 1_556 1_556 ?
C10_3 OW2_2 C5_3 106(4) 2_556 1_556 ?
C3_3 OW2_2 C5_3 94(4) 1_556 1_556 ?
C6A_3 OW2_2 C5_3 54(3) 1_556 1_556 ?
C11_3 OW2_2 C5_3 167(4) 2_556 1_556 ?
C6B_3 OW2_2 C5_3 85(5) 2_556 1_556 ?
C4_3 OW2_2 C5_3 48(3) 1_556 1_556 ?
O23_2 O26_2 O26_2 139(4) 4_546 2_656 ?
O26_2 O23_2 O21_2 157(5) 4_556 . ?
OW1_2 S1_3 O1_3 127.1(19) 1_554 . ?
OW1_2 S1_3 O2_3 78.8(18) 1_554 . ?
O1_3 S1_3 O2_3 117.0(15) . . ?
OW1_2 S1_3 N2_3 112.8(18) 1_554 . ?
O1_3 S1_3 N2_3 109.5(15) . . ?
O2_3 S1_3 N2_3 107.1(15) . . ?
OW1_2 S1_3 C12_3 41.0(17) 1_554 2 ?
O1_3 S1_3 C12_3 144.6(14) . 2 ?
O2_3 S1_3 C12_3 40.6(12) . 2 ?
N2_3 S1_3 C12_3 104.5(13) . 2 ?
OW1_2 S1_3 C1_3 29.7(17) 1_554 . ?
O1_3 S1_3 C1_3 106.1(15) . . ?
O2_3 S1_3 C1_3 107.7(14) . . ?
N2_3 S1_3 C1_3 109.3(14) . . ?
C12_3 S1_3 C1_3 70.7(13) 2 . ?
OW1_2 S1_3 C6B_3 56(3) 1_554 2 ?
O1_3 S1_3 C6B_3 85(3) . 2 ?
O2_3 S1_3 C6B_3 133(3) . 2 ?
N2_3 S1_3 C6B_3 102(2) . 2 ?
C12_3 S1_3 C6B_3 97(3) 2 2 ?
C1_3 S1_3 C6B_3 27(3) . 2 ?
OW1_2 S1_3 N1_3 103.0(16) 1_554 2 ?
O1_3 S1_3 N1_3 100.4(14) . 2 ?
O2_3 S1_3 N1_3 131.7(13) . 2 ?
N2_3 S1_3 N1_3 27.0(10) . 2 ?
C12_3 S1_3 N1_3 114.6(12) 2 2 ?
C1_3 S1_3 N1_3 88.5(12) . 2 ?
C6B_3 S1_3 N1_3 76.1(19) 2 2 ?
OW1_2 S1_3 C13_3 53.6(17) 1_554 2 ?
O1_3 S1_3 C13_3 166.4(13) . 2 ?
O2_3 S1_3 C13_3 76.5(12) . 2 ?
N2_3 S1_3 C13_3 62.9(12) . 2 ?
C12_3 S1_3 C13_3 46.9(10) 2 2 ?
C1_3 S1_3 C13_3 68.5(12) . 2 ?
C6B_3 S1_3 C13_3 86(3) 2 2 ?
N1_3 S1_3 C13_3 67.6(10) 2 2 ?
OW1_2 S1_3 N3_3 65.9(16) 1_554 2 ?
O1_3 S1_3 N3_3 128.7(13) . 2 ?
O2_3 S1_3 N3_3 114.2(12) . 2 ?
N2_3 S1_3 N3_3 50.5(11) . 2 ?
C12_3 S1_3 N3_3 81.3(11) 2 2 ?
C1_3 S1_3 N3_3 59.4(11) . 2 ?
C6B_3 S1_3 N3_3 61(2) 2 2 ?
N1_3 S1_3 N3_3 37.8(9) 2 2 ?
C13_3 S1_3 N3_3 37.7(8) 2 2 ?
N2_3 N1_3 C8A_3 99(3) 2 . ?
N2_3 N1_3 N3_3 95(3) 2 . ?
C8A_3 N1_3 N3_3 124(3) . . ?
N2_3 N1_3 O3_3 152(3) 2 2 ?
C8A_3 N1_3 O3_3 72(2) . 2 ?
N3_3 N1_3 O3_3 112(2) . 2 ?
N2_3 N1_3 S1_3 56(2) 2 2 ?
C8A_3 N1_3 S1_3 150(2) . 2 ?
N3_3 N1_3 S1_3 79.2(15) . 2 ?
O3_3 N1_3 S1_3 121.9(18) 2 2 ?
N1_3 N3_3 C13_3 111(2) . . ?
N1_3 N3_3 C9_3 115(2) . . ?
C13_3 N3_3 C9_3 115(2) . . ?
N1_3 N3_3 N2_3 32.0(13) . 2 ?
C13_3 N3_3 N2_3 79.1(18) . 2 ?
C9_3 N3_3 N2_3 135(2) . 2 ?
N1_3 N3_3 S1_3 63.0(14) . 2 ?
C13_3 N3_3 S1_3 67.2(13) . 2 ?
C9_3 N3_3 S1_3 95.7(17) . 2 ?
N2_3 N3_3 S1_3 48.3(11) 2 2 ?
C8A_3 N2_3 S1_3 138(2) . . ?
N1_3 O3_3 C8A_3 42.5(15) 2 . ?
C12_3 O2_3 S1_3 84.8(19) 2 . ?
C12_3 O2_3 OW1_2 43.4(19) 2 1_554 ?
S1_3 O2_3 OW1_2 44.4(13) . 1_554 ?
N3_3 C13_3 C12_3 122(2) . . ?
OW1_2 C12_3 O2_3 94(3) 2_556 2 ?
OW1_2 C12_3 C11_3 58(2) 2_556 . ?
O2_3 C12_3 C11_3 115(3) 2 . ?
OW1_2 C12_3 C13_3 75(2) 2_556 . ?
O2_3 C12_3 C13_3 111(2) 2 . ?
C11_3 C12_3 C13_3 114(2) . . ?
OW1_2 C12_3 S1_3 42.9(18) 2_556 2 ?
O2_3 C12_3 S1_3 54.6(17) 2 2 ?
C11_3 C12_3 S1_3 93.3(19) . 2 ?
C13_3 C12_3 S1_3 78.5(15) . 2 ?
OW1_2 C12_3 C2_3 49(2) 2_556 2 ?
O2_3 C12_3 C2_3 142(3) 2 2 ?
C11_3 C12_3 C2_3 43.6(18) . 2 ?
C13_3 C12_3 C2_3 71.4(17) . 2 ?
S1_3 C12_3 C2_3 91.2(17) 2 2 ?
C10_3 C11_3 C12_3 119(3) . . ?
N1_3 C8A_3 N1_3 150(5) 2 . ?
N1_3 C8A_3 O3_3 137(2) 2 2 ?
N1_3 C8A_3 O3_3 66(2) . 2 ?
N1_3 C8A_3 O3_3 66(2) 2 . ?
N1_3 C8A_3 O3_3 137(2) . . ?
O3_3 C8A_3 O3_3 103(3) 2 . ?
N1_3 C8A_3 N2_3 123(3) 2 2 ?
N1_3 C8A_3 N2_3 36.9(16) . 2 ?
O3_3 C8A_3 N2_3 99.4(15) 2 2 ?
O3_3 C8A_3 N2_3 116.4(14) . 2 ?
N1_3 C8A_3 N2_3 36.9(16) 2 . ?
N1_3 C8A_3 N2_3 123(3) . . ?
O3_3 C8A_3 N2_3 116.4(14) 2 . ?
O3_3 C8A_3 N2_3 99.4(15) . . ?
N2_3 C8A_3 N2_3 122(3) 2 . ?
N3_3 C9_3 C6B_3 87(4) . . ?
C11_3 C10_3 C6B_3 99(5) . . ?
C6A_3 C6B_3 C1_3 94(9) 2 2 ?
C6A_3 C6B_3 C9_3 73(5) 2 . ?
C1_3 C6B_3 C9_3 72(5) 2 . ?
C6A_3 C6B_3 C10_3 82(5) 2 . ?
C1_3 C6B_3 C10_3 57(4) 2 . ?
C9_3 C6B_3 C10_3 121(5) . . ?
C6A_3 C6B_3 OW1_2 136(8) 2 2_556 ?
C1_3 C6B_3 OW1_2 42(5) 2 2_556 ?
C9_3 C6B_3 OW1_2 94(5) . 2_556 ?
C10_3 C6B_3 OW1_2 69(4) . 2_556 ?
C6A_3 C6B_3 OW2_2 62(5) 2 2_556 ?
C1_3 C6B_3 OW2_2 35(5) 2 2_556 ?
C9_3 C6B_3 OW2_2 77(4) . 2_556 ?
C10_3 C6B_3 OW2_2 44(3) . 2_556 ?
OW1_2 C6B_3 OW2_2 74(4) 2_556 2_556 ?
C6A_3 C6B_3 S1_3 172(5) 2 2 ?
C1_3 C6B_3 S1_3 84(8) 2 2 ?
C9_3 C6B_3 S1_3 113(5) . 2 ?
C10_3 C6B_3 S1_3 90(4) . 2 ?
OW1_2 C6B_3 S1_3 42(3) 2_556 2 ?
OW2_2 C6B_3 S1_3 114(5) 2_556 2 ?
C3_3 C4_3 C5_3 121(4) . . ?
C3_3 C4_3 OW2_2 56(3) . 1_554 ?
C5_3 C4_3 OW2_2 67(4) . 1_554 ?
C3_3 C4_3 C7_3 124(4) . . ?
C5_3 C4_3 C7_3 113(4) . . ?
OW2_2 C4_3 C7_3 154(3) 1_554 . ?
C6B_3 C1_3 OW1_2 104(7) 2 1_554 ?
C6B_3 C1_3 OW2_2 118(8) 2 1_554 ?
OW1_2 C1_3 OW2_2 128(4) 1_554 1_554 ?
C6B_3 C1_3 C2_3 164(6) 2 . ?
OW1_2 C1_3 C2_3 84(4) 1_554 . ?
OW2_2 C1_3 C2_3 64(4) 1_554 . ?
C6B_3 C1_3 C6A_3 43(7) 2 . ?
OW1_2 C1_3 C6A_3 147(4) 1_554 . ?
OW2_2 C1_3 C6A_3 77(4) 1_554 . ?
C2_3 C1_3 C6A_3 129(3) . . ?
C6B_3 C1_3 C10_3 90(5) 2 2 ?
OW1_2 C1_3 C10_3 94(3) 1_554 2 ?
OW2_2 C1_3 C10_3 60(3) 1_554 2 ?
C2_3 C1_3 C10_3 104(3) . 2 ?
C6A_3 C1_3 C10_3 81(2) . 2 ?
C6B_3 C1_3 C9_3 75(4) 2 2 ?
OW1_2 C1_3 C9_3 120(3) 1_554 2 ?
OW2_2 C1_3 C9_3 100(3) 1_554 2 ?
C2_3 C1_3 C9_3 89(3) . 2 ?
C6A_3 C1_3 C9_3 66(2) . 2 ?
C10_3 C1_3 C9_3 145(3) 2 2 ?
C6B_3 C1_3 C11_3 140(5) 2 2 ?
OW1_2 C1_3 C11_3 56(3) 1_554 2 ?
OW2_2 C1_3 C11_3 72(3) 1_554 2 ?
C2_3 C1_3 C11_3 56(3) . 2 ?
C6A_3 C1_3 C11_3 139(3) . 2 ?
C10_3 C1_3 C11_3 61(2) 2 2 ?
C9_3 C1_3 C11_3 144(3) 2 2 ?
C6B_3 C1_3 S1_3 69(7) 2 . ?
OW1_2 C1_3 S1_3 35(2) 1_554 . ?
OW2_2 C1_3 S1_3 151(4) 1_554 . ?
C2_3 C1_3 S1_3 118(3) . . ?
C6A_3 C1_3 S1_3 112(2) . . ?
C10_3 C1_3 S1_3 94(2) 2 . ?
C9_3 C1_3 S1_3 109(2) 2 . ?
C11_3 C1_3 S1_3 85.4(17) 2 . ?
C1_3 C2_3 C3_3 115(4) . . ?
C4_3 C3_3 C2_3 125(5) . . ?
C4_3 C5_3 C6A_3 109(5) . . ?
C1_3 C6A_3 C5_3 116(3) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        24.42
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.099

# Attachment 'TLZ_mavridis.txt'

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# Start of the CIF #
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#=============================================================================

