# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2004

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Prof Kristin Bowman-James'
_publ_contact_author_address     
;
Department of Chemistry
University of Kansas
1251 Wescoe Hall Drive
Lawrence
KS
66045
UNITED STATES OF AMERICA
;

_publ_contact_author_email       kbowman-james@ku.edu
_publ_contact_author_fax         1(785)8645396
_publ_contact_author_phone       1(785)8644278

_publ_section_title              
;
Encapsulated sulphates: Insight to binding
propensities
;

_publ_section_references         
;
Bruker (1998) SMART and SAINT, Bruker AXS, Inc., Madison,
Wisconsin, USA.

Sheldrick, G. M. (2000) SADABS, University of Gottingen,
Germany

Sheldrick, G. M. (1997) SHELXTL, Bruker AXS, Inc., Madison,
Wisconsin, USA.
;
_publ_section_acknowledgements   
;
The authors wish to thank the National Science Foundation
(CHE-0079282) and the University of Kansas for funds to
acquire the diffractometer and computers used in this work.
;
loop_
_publ_author_name
'Kristin Bowman-James'
'Md.Alamgir Hossain'
'Sung Ok Kang'
'Douglas R. Powell'

data_03037
_database_code_depnum_ccdc_archive 'CCDC 244228'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C36 H62 N8) 8+, 3(S O4) 2-, 2(H S O4) 1-, 5.25(H2 O), 2(C H4 O)'
_chemical_formula_sum            'C38 H82.50 N8 O27.25 S5'
_chemical_formula_weight         1247.92

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           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4300(8)
_cell_length_b                   13.5957(9)
_cell_length_c                   16.3025(10)
_cell_angle_alpha                108.026(2)
_cell_angle_beta                 98.526(2)
_cell_angle_gamma                95.226(2)
_cell_volume                     2769.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5168
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      26.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1329
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8963
_exptl_absorpt_correction_T_max  0.9617
_exptl_absorpt_process_details   'Sheldrick, 2000'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\w scan frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         284
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        -0.12
_diffrn_reflns_number            17543
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         26.00
_reflns_number_total             10295
_reflns_number_gt                9228
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0620P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10295
_refine_ls_number_parameters     725
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1106
_refine_ls_wR_factor_gt          0.1070
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
N1 N 0.28320(11) 0.87342(12) 0.59239(10) 0.0128(3) Uani 1 1 d . . .
H1 H 0.2792 0.8277 0.6244 0.015 Uiso 1 1 calc R . .
C2 C 0.24519(14) 0.97247(14) 0.64041(12) 0.0144(4) Uani 1 1 d . . .
H2A H 0.2241 1.0097 0.5988 0.017 Uiso 1 1 calc R . .
H2B H 0.3011 1.0188 0.6866 0.017 Uiso 1 1 calc R . .
C3 C 0.15549(14) 0.94908(14) 0.68215(13) 0.0165(4) Uani 1 1 d . . .
H3A H 0.0925 0.9250 0.6371 0.020 Uiso 1 1 calc R . .
H3B H 0.1674 0.8930 0.7077 0.020 Uiso 1 1 calc R . .
N4 N 0.14425(12) 1.04595(12) 0.75199(11) 0.0146(3) Uani 1 1 d . . .
H4A H 0.1337 1.0973 0.7272 0.018 Uiso 1 1 calc R . .
H4B H 0.2040 1.0683 0.7924 0.018 Uiso 1 1 calc R . .
C5 C 0.05830(14) 1.03215(16) 0.79886(13) 0.0179(4) Uani 1 1 d . . .
H5A H -0.0010 0.9879 0.7554 0.022 Uiso 1 1 calc R . .
H5B H 0.0381 1.1013 0.8263 0.022 Uiso 1 1 calc R . .
C6 C 0.08570(13) 0.98271(15) 0.86886(13) 0.0160(4) Uani 1 1 d . . .
C7 C 0.07846(14) 0.87454(15) 0.84924(13) 0.0161(4) Uani 1 1 d . . .
H7 H 0.0577 0.8304 0.7900 0.019 Uiso 1 1 calc R . .
C8 C 0.11688(14) 1.04639(15) 0.95619(13) 0.0177(4) Uani 1 1 d . . .
H8 H 0.1238 1.1202 0.9706 0.021 Uiso 1 1 calc R . .
C9 C 0.13776(14) 1.00274(15) 1.02206(13) 0.0183(4) Uani 1 1 d . . .
H9 H 0.1580 1.0469 1.0814 0.022 Uiso 1 1 calc R . .
C10 C 0.12932(14) 0.89507(15) 1.00201(13) 0.0175(4) Uani 1 1 d . . .
H10 H 0.1428 0.8657 1.0476 0.021 Uiso 1 1 calc R . .
C11 C 0.10108(13) 0.83005(15) 0.91499(13) 0.0156(4) Uani 1 1 d . . .
C12 C 0.08935(14) 0.71273(15) 0.89090(13) 0.0181(4) Uani 1 1 d . . .
H12A H 0.0326 0.6889 0.9158 0.022 Uiso 1 1 calc R . .
H12B H 0.0716 0.6810 0.8262 0.022 Uiso 1 1 calc R . .
N13 N 0.18419(12) 0.67525(12) 0.92366(11) 0.0173(3) Uani 1 1 d . . .
H13A H 0.2362 0.6936 0.8979 0.021 Uiso 1 1 calc R . .
H13B H 0.2030 0.7073 0.9834 0.021 Uiso 1 1 calc R . .
C14 C 0.16803(14) 0.55888(14) 0.90317(13) 0.0169(4) Uani 1 1 d . . .
H14A H 0.1320 0.5256 0.8416 0.020 Uiso 1 1 calc R . .
H14B H 0.1240 0.5412 0.9417 0.020 Uiso 1 1 calc R . .
C15 C 0.26669(14) 0.51428(15) 0.91546(13) 0.0165(4) Uani 1 1 d . . .
H15A H 0.3153 0.5653 0.9654 0.020 Uiso 1 1 calc R . .
H15B H 0.2529 0.4498 0.9305 0.020 Uiso 1 1 calc R . .
N16 N 0.31503(11) 0.48918(12) 0.83482(10) 0.0137(3) Uani 1 1 d . . .
H16 H 0.3045 0.5395 0.8080 0.016 Uiso 1 1 calc R . .
C17 C 0.42776(14) 0.49021(14) 0.85930(13) 0.0167(4) Uani 1 1 d . . .
H17A H 0.4549 0.4585 0.8054 0.020 Uiso 1 1 calc R . .
H17B H 0.4397 0.4467 0.8975 0.020 Uiso 1 1 calc R . .
C18 C 0.48563(15) 0.60025(15) 0.90690(13) 0.0190(4) Uani 1 1 d . . .
H18A H 0.4371 0.6476 0.9302 0.023 Uiso 1 1 calc R . .
H18B H 0.5359 0.5988 0.9573 0.023 Uiso 1 1 calc R . .
N19 N 0.53950(12) 0.64240(12) 0.84861(11) 0.0162(3) Uani 1 1 d . . .
H19A H 0.4929 0.6618 0.8114 0.019 Uiso 1 1 calc R . .
H19B H 0.5703 0.5908 0.8149 0.019 Uiso 1 1 calc R . .
C20 C 0.61823(15) 0.73485(15) 0.90024(13) 0.0182(4) Uani 1 1 d . . .
H20A H 0.6701 0.7136 0.9387 0.022 Uiso 1 1 calc R . .
H20B H 0.5857 0.7895 0.9381 0.022 Uiso 1 1 calc R . .
C21 C 0.66905(14) 0.77869(15) 0.84001(13) 0.0164(4) Uani 1 1 d . . .
C22 C 0.63559(14) 0.86359(15) 0.81937(13) 0.0164(4) Uani 1 1 d . . .
H22 H 0.5805 0.8932 0.8433 0.020 Uiso 1 1 calc R . .
C23 C 0.75059(15) 0.73609(15) 0.80536(13) 0.0185(4) Uani 1 1 d . . .
H23 H 0.7746 0.6788 0.8197 0.022 Uiso 1 1 calc R . .
C24 C 0.79644(14) 0.77747(15) 0.75009(13) 0.0184(4) Uani 1 1 d . . .
H24 H 0.8517 0.7481 0.7265 0.022 Uiso 1 1 calc R . .
C25 C 0.76198(14) 0.86176(15) 0.72899(13) 0.0175(4) Uani 1 1 d . . .
H25 H 0.7932 0.8892 0.6906 0.021 Uiso 1 1 calc R . .
C26 C 0.68156(14) 0.90581(14) 0.76426(12) 0.0154(4) Uani 1 1 d . . .
C27 C 0.64534(14) 0.99918(15) 0.74433(13) 0.0182(4) Uani 1 1 d . . .
H27A H 0.6176 1.0415 0.7947 0.022 Uiso 1 1 calc R . .
H27B H 0.7040 1.0433 0.7370 0.022 Uiso 1 1 calc R . .
N28 N 0.56473(11) 0.96823(12) 0.66255(11) 0.0150(3) Uani 1 1 d . . .
H28A H 0.5540 1.0271 0.6479 0.018 Uiso 1 1 calc R . .
H28B H 0.5886 0.9234 0.6173 0.018 Uiso 1 1 calc R . .
C29 C 0.46529(14) 0.91679(15) 0.67059(13) 0.0160(4) Uani 1 1 d . . .
H29A H 0.4385 0.9631 0.7197 0.019 Uiso 1 1 calc R . .
H29B H 0.4739 0.8504 0.6821 0.019 Uiso 1 1 calc R . .
C30 C 0.39199(14) 0.89561(15) 0.58392(13) 0.0156(4) Uani 1 1 d . . .
H30A H 0.4005 0.9571 0.5640 0.019 Uiso 1 1 calc R . .
H30B H 0.4091 0.8351 0.5388 0.019 Uiso 1 1 calc R . .
C31 C 0.21732(14) 0.82228(14) 0.50317(12) 0.0152(4) Uani 1 1 d . . .
H31A H 0.2412 0.8542 0.4613 0.018 Uiso 1 1 calc R . .
H31B H 0.1464 0.8351 0.5064 0.018 Uiso 1 1 calc R . .
C32 C 0.21962(14) 0.70488(14) 0.46949(12) 0.0144(4) Uani 1 1 d . . .
H32A H 0.2901 0.6902 0.4820 0.017 Uiso 1 1 calc R . .
H32B H 0.1767 0.6692 0.4992 0.017 Uiso 1 1 calc R . .
N33 N 0.18028(12) 0.66586(12) 0.37284(10) 0.0132(3) Uani 1 1 d . . .
H33A H 0.2135 0.7076 0.3474 0.016 Uiso 1 1 calc R . .
H33B H 0.1122 0.6716 0.3627 0.016 Uiso 1 1 calc R . .
C34 C 0.19395(14) 0.55399(14) 0.32951(13) 0.0154(4) Uani 1 1 d . . .
H34A H 0.1655 0.5327 0.2660 0.018 Uiso 1 1 calc R . .
H34B H 0.2675 0.5485 0.3362 0.018 Uiso 1 1 calc R . .
C35 C 0.14246(14) 0.48113(14) 0.36846(12) 0.0142(4) Uani 1 1 d . . .
C36 C 0.19985(14) 0.44251(14) 0.42677(12) 0.0150(4) Uani 1 1 d . . .
H36 H 0.2713 0.4642 0.4429 0.018 Uiso 1 1 calc R . .
C37 C 0.03711(15) 0.45036(15) 0.34654(13) 0.0174(4) Uani 1 1 d . . .
H37 H -0.0031 0.4772 0.3077 0.021 Uiso 1 1 calc R . .
C38 C -0.00896(15) 0.38107(16) 0.38099(14) 0.0205(4) Uani 1 1 d . . .
H38 H -0.0806 0.3603 0.3656 0.025 Uiso 1 1 calc R . .
C39 C 0.04950(15) 0.34152(15) 0.43830(13) 0.0179(4) Uani 1 1 d . . .
H39 H 0.0178 0.2932 0.4613 0.022 Uiso 1 1 calc R . .
C40 C 0.15437(14) 0.37290(14) 0.46179(12) 0.0146(4) Uani 1 1 d . . .
C41 C 0.21889(14) 0.33169(15) 0.52410(12) 0.0162(4) Uani 1 1 d . . .
H41A H 0.1943 0.2566 0.5110 0.019 Uiso 1 1 calc R . .
H41B H 0.2902 0.3384 0.5152 0.019 Uiso 1 1 calc R . .
N42 N 0.21515(11) 0.39000(12) 0.61775(10) 0.0133(3) Uani 1 1 d . . .
H42A H 0.1506 0.3763 0.6280 0.016 Uiso 1 1 calc R . .
H42B H 0.2293 0.4607 0.6278 0.016 Uiso 1 1 calc R . .
C43 C 0.29032(14) 0.35919(15) 0.67994(13) 0.0160(4) Uani 1 1 d . . .
H43A H 0.3588 0.3964 0.6845 0.019 Uiso 1 1 calc R . .
H43B H 0.2926 0.2833 0.6555 0.019 Uiso 1 1 calc R . .
C44 C 0.26500(14) 0.38340(14) 0.77113(12) 0.0149(4) Uani 1 1 d . . .
H44A H 0.1903 0.3799 0.7661 0.018 Uiso 1 1 calc R . .
H44B H 0.2860 0.3287 0.7956 0.018 Uiso 1 1 calc R . .
S1A S 0.30498(3) 0.66923(3) 0.70119(3) 0.01488(11) Uani 1 1 d . . .
O1A O 0.25056(10) 0.75419(11) 0.68708(10) 0.0245(3) Uani 1 1 d . . .
O2A O 0.25704(10) 0.62995(11) 0.76403(9) 0.0198(3) Uani 1 1 d . . .
O3A O 0.41244(10) 0.70965(11) 0.73682(10) 0.0206(3) Uani 1 1 d . . .
O4A O 0.29136(13) 0.58332(12) 0.61820(10) 0.0307(4) Uani 1 1 d . . .
S1B S 0.02950(3) 1.19015(3) 0.61424(3) 0.01281(11) Uani 1 1 d . . .
O1B O 0.12973(10) 1.17640(10) 0.65623(9) 0.0177(3) Uani 1 1 d . . .
O2B O 0.02492(10) 1.30356(10) 0.63171(9) 0.0170(3) Uani 1 1 d . . .
O3B O -0.05287(10) 1.14769(10) 0.65130(9) 0.0182(3) Uani 1 1 d . . .
O4B O 0.01262(10) 1.13646(11) 0.51925(9) 0.0180(3) Uani 1 1 d . . .
S1C S 0.40995(3) 1.17752(4) 0.86106(3) 0.01436(11) Uani 1 1 d . . .
O1C O 0.33565(10) 1.09111(11) 0.85747(9) 0.0209(3) Uani 1 1 d . . .
O2C O 0.39922(10) 1.17233(11) 0.76289(9) 0.0197(3) Uani 1 1 d . . .
H2CO H 0.4460 1.2143 0.7579 0.024 Uiso 1 1 calc R . .
O3C O 0.51412(11) 1.16163(13) 0.88857(10) 0.0274(3) Uani 1 1 d . . .
O4C O 0.38748(12) 1.27815(11) 0.90978(10) 0.0255(3) Uani 1 1 d . . .
S1D S 0.58259(4) 1.23570(4) 0.66094(3) 0.01633(11) Uani 1 1 d . . .
O1D O 0.51594(10) 1.13451(10) 0.61283(9) 0.0183(3) Uani 1 1 d . . .
O2D O 0.58180(11) 1.30206(11) 0.60509(9) 0.0200(3) Uani 1 1 d . . .
O3D O 0.68649(11) 1.21590(12) 0.68702(10) 0.0254(3) Uani 1 1 d . . .
O4D O 0.54215(11) 1.28880(11) 0.74116(9) 0.0235(3) Uani 1 1 d . . .
S1E S -0.02207(4) 1.32706(4) 0.86425(3) 0.01894(12) Uani 1 1 d . . .
O1E O -0.04603(13) 1.40453(13) 0.82344(11) 0.0330(4) Uani 1 1 d . . .
O2E O -0.09401(11) 1.22226(11) 0.80772(9) 0.0222(3) Uani 1 1 d . . .
H2EO H -0.0777 1.1997 0.7582 0.027 Uiso 1 1 calc R . .
O3E O -0.04915(15) 1.34779(14) 0.94936(11) 0.0400(4) Uani 1 1 d . . .
O4E O 0.08119(12) 1.30662(14) 0.86408(14) 0.0410(5) Uani 1 1 d . . .
O1S O 0.28287(12) 0.73851(13) 1.10122(11) 0.0322(4) Uani 1 1 d . . .
H1SA H 0.3473 0.7628 1.1157 0.039 Uiso 1 1 d R . .
H1SB H 0.2579 0.7476 1.1523 0.039 Uiso 1 1 d R . .
O2S O 0.65493(12) 0.48499(12) 0.86339(12) 0.0377(4) Uani 1 1 d . . .
H2SA H 0.7179 0.5013 0.8793 0.045 Uiso 1 1 d R . .
H2SB H 0.6369 0.4158 0.8371 0.045 Uiso 1 1 d R . .
O3S O 0.63807(11) 0.86094(12) 0.52088(10) 0.0261(3) Uani 1 1 d . . .
H3SA H 0.6776 0.9355 0.5192 0.031 Uiso 1 1 d R . .
H3SB H 0.5985 0.8611 0.4686 0.031 Uiso 1 1 d R . .
O4S O 0.16687(11) 1.04444(11) 0.44824(11) 0.0273(3) Uani 1 1 d . . .
H4SA H 0.1188 1.0739 0.4754 0.033 Uiso 1 1 d R . .
H4SB H 0.1330 0.9826 0.4122 0.033 Uiso 1 1 d R . .
O5S O -0.14240(12) 1.56750(13) 0.91861(12) 0.0343(4) Uani 1 1 d . . .
H5SA H -0.1091 1.5222 0.9037 0.041 Uiso 1 1 d R . .
H5SB H -0.1038 1.6040 0.9723 0.041 Uiso 1 1 d R . .
O1T O 0.37557(12) 0.81100(12) 0.94559(10) 0.0281(4) Uani 1 1 d . . .
H1T H 0.4110 0.8271 0.9961 0.034 Uiso 1 1 calc R . .
C2T C 0.36987(16) 0.90266(16) 0.92088(15) 0.0250(5) Uani 1 1 d . . .
H2TA H 0.4387 0.9395 0.9290 0.038 Uiso 1 1 calc R . .
H2TB H 0.3300 0.9487 0.9576 0.038 Uiso 1 1 calc R . .
H2TC H 0.3371 0.8827 0.8591 0.038 Uiso 1 1 calc R . .
O1U O 0.52212(14) 0.49474(13) 0.67778(12) 0.0384(4) Uani 0.753(6) 1 d P A 1
H1U H 0.5362 0.4335 0.6628 0.046 Uiso 0.753(6) 1 calc PR A 1
C2U C 0.5249(4) 0.5333(4) 0.6108(4) 0.0653(14) Uani 0.753(6) 1 d P A 1
H2UA H 0.5696 0.6006 0.6320 0.098 Uiso 0.753(6) 1 calc PR A 1
H2UB H 0.4562 0.5431 0.5880 0.098 Uiso 0.753(6) 1 calc PR A 1
H2UC H 0.5511 0.4842 0.5639 0.098 Uiso 0.753(6) 1 calc PR A 1
O6S O 0.52212(14) 0.49474(13) 0.67778(12) 0.0384(4) Uani 0.247(6) 1 d P A 2
H6SA H 0.5384 0.4287 0.6573 0.046 Uiso 0.247(6) 1 d PR A 2
H6SB H 0.5027 0.5174 0.6361 0.046 Uiso 0.247(6) 1 d PR A 2
O1U' O 0.5374(11) 0.4294(12) 0.4514(12) 0.118(6) Uani 0.247(6) 1 d PU A 2
H1U' H 0.5854 0.4154 0.4241 0.177 Uiso 0.247(6) 1 calc PR A 2
C2U' C 0.4631(11) 0.3386(12) 0.4271(10) 0.061(4) Uani 0.247(6) 1 d PU A 2
H2UD H 0.4807 0.2970 0.4652 0.091 Uiso 0.247(6) 1 calc PR A 2
H2UE H 0.4613 0.2968 0.3659 0.091 Uiso 0.247(6) 1 calc PR A 2
H2UF H 0.3960 0.3598 0.4336 0.091 Uiso 0.247(6) 1 calc PR A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0137(7) 0.0116(7) 0.0131(8) 0.0050(6) 0.0009(6) 0.0003(6)
C2 0.0167(9) 0.0109(8) 0.0154(9) 0.0046(7) 0.0023(7) 0.0014(7)
C3 0.0181(9) 0.0127(9) 0.0178(10) 0.0035(7) 0.0046(8) 0.0010(7)
N4 0.0153(7) 0.0140(8) 0.0155(8) 0.0064(6) 0.0024(6) 0.0023(6)
C5 0.0159(9) 0.0208(10) 0.0212(10) 0.0100(8) 0.0072(8) 0.0064(7)
C6 0.0119(8) 0.0208(10) 0.0186(10) 0.0091(8) 0.0060(7) 0.0042(7)
C7 0.0129(8) 0.0191(9) 0.0163(10) 0.0056(8) 0.0034(7) 0.0019(7)
C8 0.0140(9) 0.0160(9) 0.0233(11) 0.0060(8) 0.0053(8) 0.0024(7)
C9 0.0149(9) 0.0197(10) 0.0178(10) 0.0030(8) 0.0029(8) 0.0013(7)
C10 0.0151(9) 0.0217(10) 0.0173(10) 0.0085(8) 0.0035(7) 0.0027(7)
C11 0.0115(8) 0.0172(9) 0.0190(10) 0.0068(8) 0.0045(7) 0.0017(7)
C12 0.0166(9) 0.0187(10) 0.0191(10) 0.0076(8) 0.0012(8) 0.0006(7)
N13 0.0179(8) 0.0142(8) 0.0201(9) 0.0059(7) 0.0047(7) 0.0005(6)
C14 0.0180(9) 0.0137(9) 0.0189(10) 0.0057(8) 0.0047(8) -0.0015(7)
C15 0.0203(9) 0.0154(9) 0.0143(9) 0.0062(7) 0.0035(8) 0.0004(7)
N16 0.0144(7) 0.0120(7) 0.0156(8) 0.0071(6) 0.0010(6) 0.0004(6)
C17 0.0140(9) 0.0151(9) 0.0195(10) 0.0057(8) -0.0002(8) 0.0008(7)
C18 0.0191(9) 0.0173(9) 0.0180(10) 0.0042(8) 0.0025(8) -0.0037(7)
N19 0.0184(8) 0.0131(8) 0.0163(8) 0.0062(6) -0.0005(7) -0.0007(6)
C20 0.0191(9) 0.0169(9) 0.0154(10) 0.0051(8) -0.0008(8) -0.0050(7)
C21 0.0154(9) 0.0163(9) 0.0140(9) 0.0039(7) -0.0025(7) -0.0034(7)
C22 0.0135(8) 0.0170(9) 0.0168(10) 0.0038(8) 0.0018(7) 0.0004(7)
C23 0.0202(9) 0.0135(9) 0.0193(10) 0.0043(8) -0.0014(8) 0.0015(7)
C24 0.0157(9) 0.0181(10) 0.0187(10) 0.0026(8) 0.0022(8) 0.0026(7)
C25 0.0159(9) 0.0210(10) 0.0138(9) 0.0055(8) 0.0001(7) -0.0011(7)
C26 0.0147(9) 0.0146(9) 0.0142(9) 0.0040(7) -0.0022(7) -0.0007(7)
C27 0.0153(9) 0.0162(9) 0.0213(10) 0.0071(8) -0.0021(8) -0.0017(7)
N28 0.0134(7) 0.0155(8) 0.0183(8) 0.0092(6) 0.0023(6) 0.0014(6)
C29 0.0126(8) 0.0178(9) 0.0186(10) 0.0078(8) 0.0034(7) 0.0010(7)
C30 0.0138(9) 0.0174(9) 0.0168(10) 0.0075(8) 0.0036(7) 0.0011(7)
C31 0.0154(9) 0.0142(9) 0.0138(9) 0.0042(7) -0.0019(7) 0.0007(7)
C32 0.0160(9) 0.0141(9) 0.0126(9) 0.0047(7) 0.0017(7) 0.0007(7)
N33 0.0148(7) 0.0116(7) 0.0131(8) 0.0045(6) 0.0019(6) 0.0005(6)
C34 0.0190(9) 0.0122(9) 0.0150(9) 0.0043(7) 0.0032(7) 0.0032(7)
C35 0.0199(9) 0.0100(8) 0.0110(9) 0.0014(7) 0.0024(7) 0.0009(7)
C36 0.0152(9) 0.0130(9) 0.0141(9) 0.0020(7) -0.0001(7) 0.0009(7)
C37 0.0191(9) 0.0165(9) 0.0152(10) 0.0052(7) -0.0008(8) 0.0022(7)
C38 0.0153(9) 0.0220(10) 0.0227(11) 0.0076(8) 0.0003(8) -0.0013(7)
C39 0.0198(9) 0.0168(9) 0.0174(10) 0.0071(8) 0.0030(8) -0.0014(7)
C40 0.0191(9) 0.0115(8) 0.0117(9) 0.0020(7) 0.0013(7) 0.0031(7)
C41 0.0195(9) 0.0153(9) 0.0139(9) 0.0052(7) 0.0022(8) 0.0033(7)
N42 0.0142(7) 0.0119(7) 0.0137(8) 0.0050(6) 0.0007(6) 0.0010(6)
C43 0.0136(8) 0.0173(9) 0.0170(10) 0.0069(8) -0.0005(7) 0.0026(7)
C44 0.0158(9) 0.0121(9) 0.0157(9) 0.0050(7) 0.0006(7) -0.0014(7)
S1A 0.0164(2) 0.0130(2) 0.0156(2) 0.00794(18) -0.00078(18) -0.00127(17)
O1A 0.0185(7) 0.0267(8) 0.0374(9) 0.0242(7) 0.0034(6) 0.0036(6)
O2A 0.0204(7) 0.0201(7) 0.0250(8) 0.0152(6) 0.0058(6) 0.0041(5)
O3A 0.0159(7) 0.0221(7) 0.0241(8) 0.0107(6) -0.0003(6) -0.0002(5)
O4A 0.0496(10) 0.0204(8) 0.0178(8) 0.0049(6) 0.0040(7) -0.0085(7)
S1B 0.0125(2) 0.0129(2) 0.0140(2) 0.00602(17) 0.00222(17) 0.00140(16)
O1B 0.0157(6) 0.0176(7) 0.0204(7) 0.0088(6) -0.0007(5) 0.0027(5)
O2B 0.0154(6) 0.0148(7) 0.0230(7) 0.0084(6) 0.0052(6) 0.0033(5)
O3B 0.0191(7) 0.0176(7) 0.0165(7) 0.0043(6) 0.0059(6) -0.0034(5)
O4B 0.0173(6) 0.0207(7) 0.0154(7) 0.0049(6) 0.0028(5) 0.0033(5)
S1C 0.0139(2) 0.0151(2) 0.0135(2) 0.00593(18) 0.00045(17) -0.00127(17)
O1C 0.0206(7) 0.0203(7) 0.0231(8) 0.0129(6) -0.0003(6) -0.0035(6)
O2C 0.0195(7) 0.0233(7) 0.0141(7) 0.0064(6) 0.0014(6) -0.0059(6)
O3C 0.0160(7) 0.0402(9) 0.0282(8) 0.0172(7) -0.0005(6) 0.0013(6)
O4C 0.0414(9) 0.0179(7) 0.0173(7) 0.0063(6) 0.0051(7) 0.0027(6)
S1D 0.0185(2) 0.0147(2) 0.0163(2) 0.00616(18) 0.00490(19) -0.00144(18)
O1D 0.0215(7) 0.0143(7) 0.0182(7) 0.0050(5) 0.0031(6) -0.0001(5)
O2D 0.0242(7) 0.0176(7) 0.0211(7) 0.0086(6) 0.0084(6) 0.0024(6)
O3D 0.0197(7) 0.0293(8) 0.0323(9) 0.0189(7) 0.0036(6) -0.0008(6)
O4D 0.0330(8) 0.0170(7) 0.0191(8) 0.0031(6) 0.0114(6) -0.0046(6)
S1E 0.0189(2) 0.0200(2) 0.0163(2) 0.00576(19) 0.00056(19) 0.00029(18)
O1E 0.0351(9) 0.0303(9) 0.0350(9) 0.0179(7) -0.0023(7) 0.0007(7)
O2E 0.0210(7) 0.0244(8) 0.0175(7) 0.0019(6) 0.0064(6) -0.0011(6)
O3E 0.0570(11) 0.0365(10) 0.0197(8) 0.0023(7) 0.0114(8) -0.0098(8)
O4E 0.0181(8) 0.0346(9) 0.0673(13) 0.0181(9) -0.0022(8) 0.0004(7)
O1S 0.0257(8) 0.0405(9) 0.0252(9) 0.0086(7) 0.0000(7) -0.0061(7)
O2S 0.0222(8) 0.0215(8) 0.0580(12) 0.0030(8) -0.0061(8) 0.0037(6)
O3S 0.0227(7) 0.0296(8) 0.0271(8) 0.0111(7) 0.0044(6) 0.0037(6)
O4S 0.0219(7) 0.0179(7) 0.0373(9) 0.0001(6) 0.0132(7) -0.0015(6)
O5S 0.0264(8) 0.0294(9) 0.0409(10) 0.0109(7) -0.0092(7) 0.0013(7)
O1T 0.0336(8) 0.0220(8) 0.0253(8) 0.0096(6) -0.0053(7) -0.0018(6)
C2T 0.0240(10) 0.0224(11) 0.0295(12) 0.0104(9) 0.0049(9) 0.0006(8)
O1U 0.0498(11) 0.0262(9) 0.0397(10) 0.0051(8) 0.0187(9) 0.0109(8)
C2U 0.056(3) 0.071(3) 0.082(4) 0.033(3) 0.026(2) 0.026(2)
O6S 0.0498(11) 0.0262(9) 0.0397(10) 0.0051(8) 0.0187(9) 0.0109(8)
O1U' 0.087(9) 0.108(11) 0.165(16) 0.061(11) 0.003(9) 0.019(7)
C2U' 0.064(8) 0.075(9) 0.060(9) 0.029(7) 0.026(7) 0.039(6)

_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
N1 C30 1.500(2) . ?
N1 C31 1.504(2) . ?
N1 C2 1.509(2) . ?
N1 H1 0.9300 . ?
C2 C3 1.524(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N4 1.488(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N4 C5 1.504(2) . ?
N4 H4A 0.9200 . ?
N4 H4B 0.9200 . ?
C5 C6 1.511(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C8 1.395(3) . ?
C6 C7 1.396(3) . ?
C7 C11 1.395(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.385(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.507(3) . ?
C12 N13 1.501(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N13 C14 1.500(2) . ?
N13 H13A 0.9200 . ?
N13 H13B 0.9200 . ?
C14 C15 1.519(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N16 1.511(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
N16 C17 1.505(2) . ?
N16 C44 1.514(2) . ?
N16 H16 0.9300 . ?
C17 C18 1.528(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N19 1.490(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
N19 C20 1.498(2) . ?
N19 H19A 0.9200 . ?
N19 H19B 0.9200 . ?
C20 C21 1.507(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.392(3) . ?
C21 C23 1.396(3) . ?
C22 C26 1.392(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.508(3) . ?
C27 N28 1.506(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
N28 C29 1.493(2) . ?
N28 H28A 0.9200 . ?
N28 H28B 0.9200 . ?
C29 C30 1.527(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.524(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 N33 1.493(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
N33 C34 1.507(2) . ?
N33 H33A 0.9200 . ?
N33 H33B 0.9200 . ?
C34 C35 1.503(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.392(3) . ?
C35 C37 1.398(3) . ?
C36 C40 1.388(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.396(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.393(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.509(2) . ?
C41 N42 1.498(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
N42 C43 1.503(2) . ?
N42 H42A 0.9200 . ?
N42 H42B 0.9200 . ?
C43 C44 1.517(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
S1A O3A 1.4599(14) . ?
S1A O4A 1.4622(16) . ?
S1A O1A 1.4798(14) . ?
S1A O2A 1.4902(14) . ?
S1B O4B 1.4659(14) . ?
S1B O1B 1.4722(13) . ?
S1B O2B 1.4876(13) . ?
S1B O3B 1.4898(14) . ?
S1C O4C 1.4379(15) . ?
S1C O1C 1.4511(14) . ?
S1C O3C 1.4609(15) . ?
S1C O2C 1.5643(14) . ?
O2C H2CO 0.8400 . ?
S1D O2D 1.4663(14) . ?
S1D O3D 1.4709(15) . ?
S1D O1D 1.4862(14) . ?
S1D O4D 1.4915(16) . ?
S1E O3E 1.4363(18) . ?
S1E O4E 1.4392(17) . ?
S1E O1E 1.4448(16) . ?
S1E O2E 1.5765(14) . ?
O2E H2EO 0.8400 . ?
O1S H1SA 0.8674 . ?
O1S H1SB 0.9199 . ?
O2S H2SA 0.8345 . ?
O2S H2SB 0.8976 . ?
O3S H3SA 1.1112 . ?
O3S H3SB 0.9367 . ?
O4S H4SA 0.8919 . ?
O4S H4SB 0.8971 . ?
O5S H5SA 0.7924 . ?
O5S H5SB 0.9112 . ?
O1T C2T 1.428(2) . ?
O1T H1T 0.8400 . ?
C2T H2TA 0.9800 . ?
C2T H2TB 0.9800 . ?
C2T H2TC 0.9800 . ?
O1U C2U 1.353(5) . ?
O1U H1U 0.8400 . ?
O1U H6SA 0.9154 . ?
O1U H6SB 0.8467 . ?
C2U H2UA 0.9800 . ?
C2U H2UB 0.9800 . ?
C2U H2UC 0.9800 . ?
C2U H6SB 0.6209 . ?
O1U' C2U' 1.43(2) . ?
O1U' H1U' 0.8400 . ?
C2U' H2UD 0.9800 . ?
C2U' H2UE 0.9800 . ?
C2U' H2UF 0.9800 . ?

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
C30 N1 C31 110.27(14) . . ?
C30 N1 C2 110.92(14) . . ?
C31 N1 C2 110.09(14) . . ?
C30 N1 H1 108.5 . . ?
C31 N1 H1 108.5 . . ?
C2 N1 H1 108.5 . . ?
N1 C2 C3 111.34(14) . . ?
N1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N4 C3 C2 108.81(14) . . ?
N4 C3 H3A 109.9 . . ?
C2 C3 H3A 109.9 . . ?
N4 C3 H3B 109.9 . . ?
C2 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C3 N4 C5 113.71(15) . . ?
C3 N4 H4A 108.8 . . ?
C5 N4 H4A 108.8 . . ?
C3 N4 H4B 108.8 . . ?
C5 N4 H4B 108.8 . . ?
H4A N4 H4B 107.7 . . ?
N4 C5 C6 112.98(15) . . ?
N4 C5 H5A 109.0 . . ?
C6 C5 H5A 109.0 . . ?
N4 C5 H5B 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C8 C6 C7 118.58(17) . . ?
C8 C6 C5 119.41(17) . . ?
C7 C6 C5 121.99(18) . . ?
C11 C7 C6 121.26(18) . . ?
C11 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C9 C8 C6 120.50(18) . . ?
C9 C8 H8 119.8 . . ?
C6 C8 H8 119.8 . . ?
C8 C9 C10 120.49(19) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 120.01(18) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C7 119.12(18) . . ?
C10 C11 C12 121.48(17) . . ?
C7 C11 C12 119.33(17) . . ?
N13 C12 C11 112.58(15) . . ?
N13 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
N13 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C14 N13 C12 111.19(14) . . ?
C14 N13 H13A 109.4 . . ?
C12 N13 H13A 109.4 . . ?
C14 N13 H13B 109.4 . . ?
C12 N13 H13B 109.4 . . ?
H13A N13 H13B 108.0 . . ?
N13 C14 C15 113.03(15) . . ?
N13 C14 H14A 109.0 . . ?
C15 C14 H14A 109.0 . . ?
N13 C14 H14B 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
N16 C15 C14 112.94(15) . . ?
N16 C15 H15A 109.0 . . ?
C14 C15 H15A 109.0 . . ?
N16 C15 H15B 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C17 N16 C15 110.72(14) . . ?
C17 N16 C44 110.50(14) . . ?
C15 N16 C44 109.36(14) . . ?
C17 N16 H16 108.7 . . ?
C15 N16 H16 108.7 . . ?
C44 N16 H16 108.7 . . ?
N16 C17 C18 112.81(15) . . ?
N16 C17 H17A 109.0 . . ?
C18 C17 H17A 109.0 . . ?
N16 C17 H17B 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
N19 C18 C17 112.51(16) . . ?
N19 C18 H18A 109.1 . . ?
C17 C18 H18A 109.1 . . ?
N19 C18 H18B 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C18 N19 C20 111.73(15) . . ?
C18 N19 H19A 109.3 . . ?
C20 N19 H19A 109.3 . . ?
C18 N19 H19B 109.3 . . ?
C20 N19 H19B 109.3 . . ?
H19A N19 H19B 107.9 . . ?
N19 C20 C21 110.86(15) . . ?
N19 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
N19 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C23 119.29(18) . . ?
C22 C21 C20 119.89(18) . . ?
C23 C21 C20 120.81(17) . . ?
C26 C22 C21 120.99(18) . . ?
C26 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C21 120.02(18) . . ?
C24 C23 H23 120.0 . . ?
C21 C23 H23 120.0 . . ?
C23 C24 C25 120.43(18) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 119.99(18) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C22 C26 C25 119.27(17) . . ?
C22 C26 C27 120.01(17) . . ?
C25 C26 C27 120.71(17) . . ?
N28 C27 C26 112.39(15) . . ?
N28 C27 H27A 109.1 . . ?
C26 C27 H27A 109.1 . . ?
N28 C27 H27B 109.1 . . ?
C26 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?
C29 N28 C27 114.46(15) . . ?
C29 N28 H28A 108.6 . . ?
C27 N28 H28A 108.6 . . ?
C29 N28 H28B 108.6 . . ?
C27 N28 H28B 108.6 . . ?
H28A N28 H28B 107.6 . . ?
N28 C29 C30 107.32(15) . . ?
N28 C29 H29A 110.3 . . ?
C30 C29 H29A 110.3 . . ?
N28 C29 H29B 110.3 . . ?
C30 C29 H29B 110.3 . . ?
H29A C29 H29B 108.5 . . ?
N1 C30 C29 112.03(15) . . ?
N1 C30 H30A 109.2 . . ?
C29 C30 H30A 109.2 . . ?
N1 C30 H30B 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
N1 C31 C32 111.83(14) . . ?
N1 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
N1 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
N33 C32 C31 108.35(14) . . ?
N33 C32 H32A 110.0 . . ?
C31 C32 H32A 110.0 . . ?
N33 C32 H32B 110.0 . . ?
C31 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
C32 N33 C34 113.27(14) . . ?
C32 N33 H33A 108.9 . . ?
C34 N33 H33A 108.9 . . ?
C32 N33 H33B 108.9 . . ?
C34 N33 H33B 108.9 . . ?
H33A N33 H33B 107.7 . . ?
C35 C34 N33 111.90(15) . . ?
C35 C34 H34A 109.2 . . ?
N33 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
N33 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C36 C35 C37 118.99(17) . . ?
C36 C35 C34 120.02(17) . . ?
C37 C35 C34 120.98(16) . . ?
C40 C36 C35 121.09(17) . . ?
C40 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C38 C37 C35 120.39(17) . . ?
C38 C37 H37 119.8 . . ?
C35 C37 H37 119.8 . . ?
C37 C38 C39 120.14(18) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 120.02(18) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C36 C40 C39 119.35(17) . . ?
C36 C40 C41 119.76(17) . . ?
C39 C40 C41 120.89(17) . . ?
N42 C41 C40 111.42(15) . . ?
N42 C41 H41A 109.3 . . ?
C40 C41 H41A 109.3 . . ?
N42 C41 H41B 109.3 . . ?
C40 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
C41 N42 C43 111.32(14) . . ?
C41 N42 H42A 109.4 . . ?
C43 N42 H42A 109.4 . . ?
C41 N42 H42B 109.4 . . ?
C43 N42 H42B 109.4 . . ?
H42A N42 H42B 108.0 . . ?
N42 C43 C44 113.27(15) . . ?
N42 C43 H43A 108.9 . . ?
C44 C43 H43A 108.9 . . ?
N42 C43 H43B 108.9 . . ?
C44 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
N16 C44 C43 114.43(15) . . ?
N16 C44 H44A 108.7 . . ?
C43 C44 H44A 108.7 . . ?
N16 C44 H44B 108.7 . . ?
C43 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
O3A S1A O4A 111.54(10) . . ?
O3A S1A O1A 109.61(8) . . ?
O4A S1A O1A 109.30(9) . . ?
O3A S1A O2A 110.65(8) . . ?
O4A S1A O2A 108.09(9) . . ?
O1A S1A O2A 107.55(8) . . ?
O4B S1B O1B 110.22(8) . . ?
O4B S1B O2B 109.45(8) . . ?
O1B S1B O2B 109.39(8) . . ?
O4B S1B O3B 109.33(8) . . ?
O1B S1B O3B 110.46(8) . . ?
O2B S1B O3B 107.95(8) . . ?
O4C S1C O1C 113.51(9) . . ?
O4C S1C O3C 113.07(10) . . ?
O1C S1C O3C 112.20(9) . . ?
O4C S1C O2C 107.27(8) . . ?
O1C S1C O2C 103.31(8) . . ?
O3C S1C O2C 106.61(9) . . ?
S1C O2C H2CO 109.5 . . ?
O2D S1D O3D 110.78(8) . . ?
O2D S1D O1D 109.75(8) . . ?
O3D S1D O1D 109.36(8) . . ?
O2D S1D O4D 109.26(8) . . ?
O3D S1D O4D 109.25(9) . . ?
O1D S1D O4D 108.40(8) . . ?
O3E S1E O4E 112.69(12) . . ?
O3E S1E O1E 113.58(11) . . ?
O4E S1E O1E 112.56(11) . . ?
O3E S1E O2E 103.02(9) . . ?
O4E S1E O2E 107.36(9) . . ?
O1E S1E O2E 106.79(9) . . ?
S1E O2E H2EO 109.5 . . ?
H1SA O1S H1SB 107.5 . . ?
H2SA O2S H2SB 111.9 . . ?
H3SA O3S H3SB 83.0 . . ?
H4SA O4S H4SB 102.6 . . ?
H5SA O5S H5SB 99.0 . . ?
C2T O1T H1T 109.5 . . ?
O1T C2T H2TA 109.5 . . ?
O1T C2T H2TB 109.5 . . ?
H2TA C2T H2TB 109.5 . . ?
O1T C2T H2TC 109.5 . . ?
H2TA C2T H2TC 109.5 . . ?
H2TB C2T H2TC 109.5 . . ?
C2U O1U H1U 109.5 . . ?
C2U O1U H6SA 104.9 . . ?
H1U O1U H6SA 4.6 . . ?
C2U O1U H6SB 19.3 . . ?
H1U O1U H6SB 115.6 . . ?
H6SA O1U H6SB 111.4 . . ?
O1U C2U H6SB 26.8 . . ?
H2UA C2U H6SB 121.0 . . ?
H2UB C2U H6SB 82.7 . . ?
H2UC C2U H6SB 120.3 . . ?
C2U' O1U' H1U' 109.5 . . ?
O1U' C2U' H2UD 109.5 . . ?
O1U' C2U' H2UE 109.5 . . ?
H2UD C2U' H2UE 109.5 . . ?
O1U' C2U' H2UF 109.5 . . ?
H2UD C2U' H2UF 109.5 . . ?
H2UE C2U' H2UF 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C30 N1 C2 C3 -156.70(15) . . . . ?
C31 N1 C2 C3 80.97(18) . . . . ?
N1 C2 C3 N4 160.71(14) . . . . ?
C2 C3 N4 C5 -179.37(14) . . . . ?
C3 N4 C5 C6 80.5(2) . . . . ?
N4 C5 C6 C8 97.2(2) . . . . ?
N4 C5 C6 C7 -84.4(2) . . . . ?
C8 C6 C7 C11 0.4(3) . . . . ?
C5 C6 C7 C11 -178.02(17) . . . . ?
C7 C6 C8 C9 -1.5(3) . . . . ?
C5 C6 C8 C9 176.93(17) . . . . ?
C6 C8 C9 C10 0.9(3) . . . . ?
C8 C9 C10 C11 0.9(3) . . . . ?
C9 C10 C11 C7 -2.0(3) . . . . ?
C9 C10 C11 C12 -178.91(17) . . . . ?
C6 C7 C11 C10 1.4(3) . . . . ?
C6 C7 C11 C12 178.32(17) . . . . ?
C10 C11 C12 N13 -56.7(2) . . . . ?
C7 C11 C12 N13 126.45(18) . . . . ?
C11 C12 N13 C14 176.69(16) . . . . ?
C12 N13 C14 C15 166.58(16) . . . . ?
N13 C14 C15 N16 -86.73(19) . . . . ?
C14 C15 N16 C17 155.74(15) . . . . ?
C14 C15 N16 C44 -82.27(18) . . . . ?
C15 N16 C17 C18 -71.25(19) . . . . ?
C44 N16 C17 C18 167.43(16) . . . . ?
N16 C17 C18 N19 -102.56(19) . . . . ?
C17 C18 N19 C20 -163.84(16) . . . . ?
C18 N19 C20 C21 -177.90(16) . . . . ?
N19 C20 C21 C22 96.9(2) . . . . ?
N19 C20 C21 C23 -84.0(2) . . . . ?
C23 C21 C22 C26 0.6(3) . . . . ?
C20 C21 C22 C26 179.69(17) . . . . ?
C22 C21 C23 C24 -0.9(3) . . . . ?
C20 C21 C23 C24 -179.97(17) . . . . ?
C21 C23 C24 C25 0.2(3) . . . . ?
C23 C24 C25 C26 0.7(3) . . . . ?
C21 C22 C26 C25 0.3(3) . . . . ?
C21 C22 C26 C27 -178.76(17) . . . . ?
C24 C25 C26 C22 -1.0(3) . . . . ?
C24 C25 C26 C27 178.13(17) . . . . ?
C22 C26 C27 N28 -92.3(2) . . . . ?
C25 C26 C27 N28 88.6(2) . . . . ?
C26 C27 N28 C29 68.7(2) . . . . ?
C27 N28 C29 C30 177.45(15) . . . . ?
C31 N1 C30 C29 -163.08(15) . . . . ?
C2 N1 C30 C29 74.70(18) . . . . ?
N28 C29 C30 N1 -163.34(14) . . . . ?
C30 N1 C31 C32 82.84(18) . . . . ?
C2 N1 C31 C32 -154.45(15) . . . . ?
N1 C31 C32 N33 -162.91(15) . . . . ?
C31 C32 N33 C34 171.04(15) . . . . ?
C32 N33 C34 C35 58.0(2) . . . . ?
N33 C34 C35 C36 -103.0(2) . . . . ?
N33 C34 C35 C37 77.5(2) . . . . ?
C37 C35 C36 C40 1.2(3) . . . . ?
C34 C35 C36 C40 -178.25(18) . . . . ?
C36 C35 C37 C38 -1.2(3) . . . . ?
C34 C35 C37 C38 178.23(18) . . . . ?
C35 C37 C38 C39 0.2(3) . . . . ?
C37 C38 C39 C40 0.8(3) . . . . ?
C35 C36 C40 C39 -0.2(3) . . . . ?
C35 C36 C40 C41 179.39(17) . . . . ?
C38 C39 C40 C36 -0.8(3) . . . . ?
C38 C39 C40 C41 179.58(18) . . . . ?
C36 C40 C41 N42 99.1(2) . . . . ?
C39 C40 C41 N42 -81.4(2) . . . . ?
C40 C41 N42 C43 -172.13(15) . . . . ?
C41 N42 C43 C44 -159.01(15) . . . . ?
C17 N16 C44 C43 -70.40(19) . . . . ?
C15 N16 C44 C43 167.48(15) . . . . ?
N42 C43 C44 N16 -92.32(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O4A 0.93 3.31 4.103(2) 144.3 .
N4 H4A O1B 0.92 1.81 2.703(2) 164.4 .
N4 H4B O1C 0.92 1.87 2.773(2) 167.8 .
N13 H13A O2A 0.92 2.16 2.825(2) 128.9 .
N13 H13A O1T 0.92 2.22 2.932(2) 134.0 .
N13 H13B O1S 0.92 1.95 2.826(2) 157.4 .
N16 H16 O2A 0.93 1.73 2.6407(19) 166.7 .
N19 H19B O2S 0.92 2.17 2.803(2) 124.9 .
N19 H19B O1U 0.92 2.18 2.847(2) 129.1 .
N19 H19A O2A 0.92 3.10 3.809(2) 134.8 .
N28 H28B O3S 0.92 1.79 2.699(2) 167.1 .
N28 H28A O1D 0.92 1.81 2.728(2) 172.5 .
N33 H33A O3D 0.92 1.88 2.775(2) 163.9 2_676
N33 H33B O2B 0.92 1.91 2.818(2) 167.8 2_576
N42 H42B O4A 0.92 1.86 2.730(2) 157.7 .
N42 H42B O2A 0.92 2.61 3.332(2) 136.0 .
N42 H42A O2B 0.92 1.90 2.784(2) 161.6 1_545
O2C H2CO O4D 0.84 1.67 2.5125(19) 174.8 .
O2E H2EO O3B 0.84 1.76 2.599(2) 175.8 .
O1S H1SA O3C 0.87 2.06 2.891(2) 159.0 2_677
O1S H1SB O2E 0.92 2.42 3.130(2) 133.8 2_577
O1S H1SB O3D 0.92 2.49 3.268(2) 142.0 2_677
O2S H2SA O5S 0.83 1.93 2.751(2) 168.3 1_645
O2S H2SB O4D 0.90 2.09 2.908(2) 150.4 1_545
O3S H3SA O4S 1.11 2.05 2.714(2) 115.1 2_676
O3S H3SB O1D 0.94 1.89 2.793(2) 160.3 2_676
O4S H4SA O4B 0.89 1.85 2.736(2) 173.4 .
O4S H4SB O3B 0.90 1.89 2.777(2) 172.4 2_576
O5S H5SA O1E 0.79 2.07 2.825(3) 160.4 .
O5S H5SB O3E 0.91 2.18 2.977(2) 146.1 2_587
O5S H5SB O4E 0.91 2.52 3.359(3) 152.5 2_587
O1T H1T O3C 0.84 1.95 2.781(2) 169.7 2_677
O1U H1U O2D 0.84 1.94 2.766(2) 165.6 1_545
O6S H6SA O2D 0.92 1.86 2.766(2) 171.5 1_545
O6S H6SB O1U' 0.85 1.82 2.671(16) 178.1 2_666
O1U' H1U' O4A 0.84 1.89 2.707(16) 165.8 2_666

_diffrn_measured_fraction_theta_max 0.945
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.945
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.064

#===END

data_03123
_database_code_depnum_ccdc_archive 'CCDC 244229'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C33 H41 N11 O6) 2+, (S O4) 2-, (H2 O)2, (C2 H3 N)'
_chemical_formula_sum            'C35 H48 N12 O12 S'
_chemical_formula_weight         860.91

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   'P 1 21/n 1'

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

_cell_length_a                   12.402(2)
_cell_length_b                   14.566(3)
_cell_length_c                   22.629(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.793(4)
_cell_angle_gamma                90.00
_cell_volume                     4050.1(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6530
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      25.90

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1816
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9768
_exptl_absorpt_correction_T_max  0.9784
_exptl_absorpt_process_details   'Sheldrick, 2000'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         223
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.08
_diffrn_reflns_number            31526
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0978
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         26.00
_reflns_number_total             31526
_reflns_number_gt                17811
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0940P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         31526
_refine_ls_number_parameters     600
_refine_ls_number_restraints     293
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1790
_refine_ls_wR_factor_gt          0.1606
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_restrained_S_all      0.913
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
O5 O -0.04759(12) 0.81394(12) 0.72434(6) 0.0464(4) Uani 1 1 d . . .
O6 O 0.47114(11) 0.83301(10) 0.89157(5) 0.0315(3) Uani 1 1 d . . .
O7 O 0.68732(11) 0.45883(10) 0.67670(6) 0.0357(4) Uani 1 1 d . . .
O8 O 0.17647(11) 0.46179(10) 0.49850(6) 0.0345(4) Uani 1 1 d . . .
O9 O 0.24947(12) 0.85826(10) 0.38184(6) 0.0391(4) Uani 1 1 d . . .
O10 O 0.76674(11) 0.88962(10) 0.54821(6) 0.0332(4) Uani 1 1 d . . .
N1 N 0.08253(14) 0.72961(12) 0.55595(7) 0.0207(4) Uani 1 1 d . . .
H1 H 0.1403 0.7204 0.5840 0.025 Uiso 1 1 d R . .
C2 C -0.00045(17) 0.77638(15) 0.58868(9) 0.0238(4) Uani 1 1 d . . .
H2A H -0.0250 0.7322 0.6173 0.029 Uiso 1 1 calc R . .
H2B H -0.0645 0.7925 0.5595 0.029 Uiso 1 1 calc R . .
C3 C 0.03962(15) 0.86275(13) 0.62246(7) 0.0229(4) Uani 1 1 d . . .
H3A H 0.0858 0.8978 0.5980 0.027 Uiso 1 1 calc R . .
H3B H -0.0240 0.9015 0.6276 0.027 Uiso 1 1 calc R . .
N4 N 0.10148(12) 0.84596(10) 0.68081(6) 0.0209(4) Uani 1 1 d . . .
H4 H 0.1745 0.8409 0.6857 0.025 Uiso 1 1 d R . .
C5 C 0.05201(16) 0.82328(15) 0.72741(8) 0.0260(5) Uani 1 1 d . . .
C6 C 0.12329(15) 0.80558(13) 0.78526(8) 0.0214(4) Uani 1 1 d . . .
N7 N 0.22893(13) 0.82541(10) 0.78811(6) 0.0211(4) Uani 1 1 d . . .
C8 C 0.07727(19) 0.76986(14) 0.83284(8) 0.0257(5) Uani 1 1 d . . .
H8 H 0.0017 0.7562 0.8290 0.031 Uiso 1 1 calc R . .
C9 C 0.1439(2) 0.75470(12) 0.88578(9) 0.0298(6) Uani 1 1 d . . .
H9 H 0.1145 0.7307 0.9192 0.036 Uiso 1 1 calc R . .
C10 C 0.25344(18) 0.77457(14) 0.88994(8) 0.0265(5) Uani 1 1 d . . .
H10 H 0.3007 0.7637 0.9259 0.032 Uiso 1 1 calc R . .
C11 C 0.29317(16) 0.81082(13) 0.84042(7) 0.0222(4) Uani 1 1 d . . .
C12 C 0.41131(16) 0.83414(13) 0.84368(7) 0.0204(4) Uani 1 1 d . . .
N13 N 0.44588(12) 0.85585(11) 0.79174(6) 0.0222(4) Uani 1 1 d . . .
H13 H 0.3993 0.8430 0.7587 0.027 Uiso 1 1 d R . .
C14 C 0.55800(15) 0.88139(14) 0.78932(8) 0.0246(5) Uani 1 1 d . . .
H14A H 0.5823 0.9227 0.8233 0.029 Uiso 1 1 calc R . .
H14B H 0.5616 0.9165 0.7522 0.029 Uiso 1 1 calc R . .
C15 C 0.63645(16) 0.80114(14) 0.79124(7) 0.0229(4) Uani 1 1 d . . .
H15A H 0.7107 0.8237 0.8055 0.027 Uiso 1 1 calc R . .
H15B H 0.6170 0.7559 0.8207 0.027 Uiso 1 1 calc R . .
N16 N 0.63848(15) 0.75261(9) 0.73236(6) 0.0182(4) Uani 1 1 d . . .
H16 H 0.5691 0.7440 0.7157 0.022 Uiso 1 1 d R . .
C17 C 0.69423(16) 0.66075(14) 0.74328(8) 0.0235(5) Uani 1 1 d . . .
H17A H 0.7516 0.6659 0.7781 0.028 Uiso 1 1 calc R . .
H17B H 0.7300 0.6445 0.7082 0.028 Uiso 1 1 calc R . .
C18 C 0.61653(17) 0.58455(14) 0.75466(8) 0.0286(5) Uani 1 1 d . . .
H18A H 0.6588 0.5332 0.7750 0.034 Uiso 1 1 calc R . .
H18B H 0.5666 0.6076 0.7819 0.034 Uiso 1 1 calc R . .
N19 N 0.55259(13) 0.55006(11) 0.70081(7) 0.0276(4) Uani 1 1 d . . .
H19 H 0.4861 0.5723 0.6874 0.033 Uiso 1 1 d R . .
C20 C 0.59338(17) 0.48934(14) 0.66548(9) 0.0285(5) Uani 1 1 d . . .
C21 C 0.52168(19) 0.46027(15) 0.60990(9) 0.0261(5) Uani 1 1 d . . .
N22 N 0.41766(15) 0.48838(11) 0.60180(7) 0.0246(4) Uani 1 1 d . . .
C23 C 0.5657(2) 0.40448(16) 0.56907(10) 0.0318(6) Uani 1 1 d . . .
H23 H 0.6393 0.3849 0.5768 0.038 Uiso 1 1 calc R . .
C24 C 0.50156(19) 0.37831(15) 0.51786(9) 0.0304(6) Uani 1 1 d . . .
H24 H 0.5303 0.3413 0.4892 0.036 Uiso 1 1 calc R . .
C25 C 0.39391(18) 0.40666(15) 0.50853(9) 0.0276(6) Uani 1 1 d . . .
H25 H 0.3474 0.3891 0.4735 0.033 Uiso 1 1 calc R . .
C26 C 0.35535(18) 0.46151(15) 0.55155(9) 0.0243(5) Uani 1 1 d . . .
C27 C 0.23682(17) 0.48787(13) 0.54287(8) 0.0251(5) Uani 1 1 d . . .
N28 N 0.20198(13) 0.53810(11) 0.58551(6) 0.0261(4) Uani 1 1 d . . .
H28 H 0.2512 0.5583 0.6156 0.031 Uiso 1 1 d R . .
C29 C 0.08680(15) 0.56118(14) 0.58451(8) 0.0258(5) Uani 1 1 d . . .
H29A H 0.0753 0.5833 0.6245 0.031 Uiso 1 1 calc R . .
H29B H 0.0430 0.5047 0.5761 0.031 Uiso 1 1 calc R . .
C30 C 0.04554(15) 0.63385(13) 0.53855(8) 0.0226(4) Uani 1 1 d . . .
H30A H 0.0708 0.6182 0.5001 0.027 Uiso 1 1 calc R . .
H30B H -0.0350 0.6325 0.5323 0.027 Uiso 1 1 calc R . .
C31 C 0.10295(17) 0.78356(15) 0.50235(8) 0.0246(5) Uani 1 1 d . . .
H31A H 0.1204 0.8479 0.5142 0.030 Uiso 1 1 calc R . .
H31B H 0.0363 0.7839 0.4728 0.030 Uiso 1 1 calc R . .
C32 C 0.19807(19) 0.74200(14) 0.47365(9) 0.0262(6) Uani 1 1 d . . .
H32A H 0.2207 0.6839 0.4944 0.031 Uiso 1 1 calc R . .
H32B H 0.1715 0.7268 0.4315 0.031 Uiso 1 1 calc R . .
N33 N 0.29181(12) 0.80058(11) 0.47526(6) 0.0223(4) Uani 1 1 d . . .
H33 H 0.3422 0.8005 0.5079 0.027 Uiso 1 1 d R . .
C34 C 0.31252(16) 0.84949(14) 0.42795(8) 0.0244(5) Uani 1 1 d . . .
C35 C 0.42394(17) 0.89303(15) 0.43435(8) 0.0206(5) Uani 1 1 d . . .
N36 N 0.49143(14) 0.87157(11) 0.48361(6) 0.0199(4) Uani 1 1 d . . .
C37 C 0.45296(19) 0.94991(15) 0.39040(8) 0.0254(5) Uani 1 1 d . . .
H37 H 0.4031 0.9624 0.3556 0.031 Uiso 1 1 calc R . .
C38 C 0.55563(19) 0.98840(14) 0.39767(8) 0.0255(5) Uani 1 1 d . . .
H38 H 0.5772 1.0286 0.3684 0.031 Uiso 1 1 calc R . .
C39 C 0.62678(19) 0.96726(15) 0.44866(8) 0.0246(5) Uani 1 1 d . . .
H39 H 0.6976 0.9933 0.4551 0.030 Uiso 1 1 calc R . .
C40 C 0.59248(17) 0.90714(14) 0.49026(8) 0.0199(5) Uani 1 1 d . . .
C41 C 0.66862(16) 0.87253(13) 0.54287(8) 0.0219(4) Uani 1 1 d . . .
N42 N 0.62222(12) 0.82063(11) 0.58082(6) 0.0239(4) Uani 1 1 d . . .
H42 H 0.5496 0.8150 0.5791 0.029 Uiso 1 1 d R . .
C43 C 0.68482(19) 0.76704(15) 0.62800(8) 0.0287(5) Uani 1 1 d . . .
H43A H 0.7593 0.7583 0.6179 0.034 Uiso 1 1 calc R . .
H43B H 0.6511 0.7056 0.6293 0.034 Uiso 1 1 calc R . .
C44 C 0.69272(16) 0.81032(14) 0.69023(8) 0.0270(5) Uani 1 1 d . . .
H44A H 0.7703 0.8185 0.7065 0.032 Uiso 1 1 calc R . .
H44B H 0.6583 0.8717 0.6869 0.032 Uiso 1 1 calc R . .
S1 S 0.35802(5) 0.75692(5) 0.64673(3) 0.01368(18) Uani 0.8678(15) 1 d PDU A 1
O1 O 0.33647(12) 0.85029(10) 0.66768(6) 0.0204(4) Uani 0.8678(15) 1 d PDU A 1
O2 O 0.40546(17) 0.76112(12) 0.59135(8) 0.0230(5) Uani 0.8678(15) 1 d PDU A 1
O3 O 0.43333(12) 0.70875(11) 0.69309(6) 0.0225(4) Uani 0.8678(15) 1 d PDU A 1
O4 O 0.25539(11) 0.70439(11) 0.63783(6) 0.0227(4) Uani 0.8678(15) 1 d PDU A 1
S1' S 0.3717(5) 0.7447(4) 0.6329(2) 0.01368(18) Uani 0.1322(15) 1 d PDU A 2
O1' O 0.4478(6) 0.8009(6) 0.6740(3) 0.023(2) Uani 0.1322(15) 1 d PDU A 2
O2' O 0.4214(8) 0.7207(6) 0.5800(3) 0.014(3) Uani 0.1322(15) 1 d PDU A 2
O3' O 0.3458(7) 0.6615(4) 0.6659(3) 0.017(2) Uani 0.1322(15) 1 d PDU A 2
O4' O 0.2703(6) 0.7970(6) 0.6158(3) 0.025(2) Uani 0.1322(15) 1 d PDU A 2
O1S O 0.90544(13) 0.96042(13) 0.47300(7) 0.0606(5) Uani 1 1 d . . .
H1SA H 0.8455 0.9542 0.4911 0.073 Uiso 1 1 d R . .
H1SB H 0.9676 0.9862 0.4905 0.073 Uiso 1 1 d R . .
O2S O 0.16866(14) 0.42300(14) 0.37725(7) 0.0730(6) Uani 1 1 d . . .
H2SA H 0.1623 0.4402 0.4148 0.088 Uiso 1 1 d R . .
H2SB H 0.2138 0.4599 0.3602 0.088 Uiso 1 1 d R . .
N1T N 0.3577(7) 0.5765(7) 0.8493(3) 0.0199(19) Uiso 0.246(3) 1 d PDU B 1
C2T C 0.3112(8) 0.5720(7) 0.8048(3) 0.017(2) Uiso 0.246(3) 1 d PDU B 1
C3T C 0.2425(6) 0.5603(5) 0.7491(2) 0.010 Uiso 0.246(3) 1 d PDU B 1
H3T1 H 0.2613 0.5014 0.7322 0.015 Uiso 0.246(3) 1 d PR B 1
H3T2 H 0.2547 0.6100 0.7216 0.015 Uiso 0.246(3) 1 d PR B 1
H3T3 H 0.1657 0.5597 0.7552 0.015 Uiso 0.246(3) 1 d PR B 1
N1T' N -0.0329(5) 0.6013(4) 0.7311(3) 0.008 Uiso 0.212(2) 1 d PDU C 2
C2T' C 0.0646(6) 0.5824(7) 0.7432(4) 0.010 Uiso 0.212(2) 1 d PDU C 2
C3T' C 0.1826(6) 0.5719(7) 0.7591(4) 0.023(2) Uiso 0.212(2) 1 d PDU C 2
H3T4 H 0.2217 0.6219 0.7424 0.034 Uiso 0.212(2) 1 d PR C 2
H3T5 H 0.2018 0.5133 0.7420 0.034 Uiso 0.212(2) 1 d PR C 2
H3T6 H 0.2027 0.5703 0.8025 0.034 Uiso 0.212(2) 1 d PR C 2
N1T" N 0.3139(7) 0.5700(6) 0.8187(4) 0.010 Uiso 0.213(2) 1 d PDU D 3
C2T" C 0.3832(7) 0.5853(11) 0.8545(5) 0.035(4) Uiso 0.213(2) 1 d PDU D 3
C3T" C 0.4972(5) 0.6100(5) 0.8726(3) 0.010 Uiso 0.213(2) 1 d PDU D 3
H3T7 H 0.5033 0.6043 0.9161 0.015 Uiso 0.213(2) 1 d PR D 3
H3T8 H 0.5130 0.6734 0.8621 0.015 Uiso 0.213(2) 1 d PR D 3
H3T9 H 0.5492 0.5685 0.8575 0.015 Uiso 0.213(2) 1 d PR D 3
N1T# N 0.0365(6) 0.5881(10) 0.7404(5) 0.116(3) Uiso 0.329(3) 1 d PDU E 4
C2T# C 0.1288(4) 0.5772(4) 0.7542(2) 0.010 Uiso 0.329(3) 1 d PDU E 4
C3T# C 0.2501(4) 0.5679(4) 0.7691(2) 0.010 Uiso 0.329(3) 1 d PDU E 4
H3TX H 0.2697 0.5048 0.7810 0.015 Uiso 0.329(3) 1 d PR E 4
H3TY H 0.2741 0.6096 0.8023 0.015 Uiso 0.329(3) 1 d PR E 4
H3TZ H 0.2857 0.5848 0.7345 0.015 Uiso 0.329(3) 1 d PR E 4

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O5 0.0263(9) 0.0729(14) 0.0408(9) 0.0119(8) 0.0079(8) -0.0013(8)
O6 0.0383(9) 0.0330(9) 0.0204(7) -0.0001(6) -0.0055(7) 0.0048(7)
O7 0.0251(9) 0.0358(10) 0.0456(9) -0.0022(7) 0.0026(7) 0.0080(7)
O8 0.0253(9) 0.0416(10) 0.0357(8) -0.0159(7) 0.0011(7) -0.0127(7)
O9 0.0460(10) 0.0437(10) 0.0232(7) 0.0047(6) -0.0111(7) -0.0163(8)
O10 0.0180(8) 0.0430(10) 0.0392(8) 0.0116(7) 0.0058(7) 0.0000(7)
N1 0.0152(10) 0.0249(9) 0.0201(7) 0.0009(7) -0.0044(8) 0.0011(8)
C2 0.0160(12) 0.0267(11) 0.0280(10) -0.0019(8) 0.0001(9) 0.0023(10)
C3 0.0173(11) 0.0265(12) 0.0238(10) -0.0021(8) -0.0012(9) 0.0046(9)
N4 0.0119(9) 0.0225(10) 0.0274(8) -0.0012(7) -0.0003(7) 0.0016(7)
C5 0.0153(12) 0.0319(13) 0.0318(11) 0.0027(9) 0.0067(10) 0.0020(9)
C6 0.0221(12) 0.0186(11) 0.0243(10) -0.0032(8) 0.0064(9) -0.0017(9)
N7 0.0228(10) 0.0199(9) 0.0208(8) -0.0027(6) 0.0033(7) 0.0011(7)
C8 0.0289(14) 0.0177(10) 0.0319(10) -0.0008(9) 0.0088(10) -0.0008(10)
C9 0.0419(18) 0.0239(15) 0.0260(10) 0.0042(9) 0.0129(12) -0.0011(9)
C10 0.0394(15) 0.0188(11) 0.0209(9) 0.0017(8) 0.0032(10) 0.0024(10)
C11 0.0313(12) 0.0170(11) 0.0180(9) 0.0003(7) 0.0026(9) 0.0046(9)
C12 0.0277(12) 0.0136(11) 0.0182(9) -0.0012(7) -0.0031(9) 0.0060(8)
N13 0.0204(9) 0.0252(10) 0.0193(8) -0.0030(7) -0.0038(7) -0.0025(7)
C14 0.0242(12) 0.0229(12) 0.0245(10) -0.0029(8) -0.0047(9) -0.0019(9)
C15 0.0236(11) 0.0234(12) 0.0201(10) -0.0039(8) -0.0024(9) -0.0019(9)
N16 0.0129(11) 0.0213(13) 0.0182(7) 0.0023(7) -0.0057(8) -0.0008(6)
C17 0.0226(12) 0.0277(13) 0.0192(9) 0.0017(8) -0.0011(9) 0.0077(9)
C18 0.0347(13) 0.0244(13) 0.0260(10) 0.0051(9) 0.0010(10) 0.0047(10)
N19 0.0229(10) 0.0235(10) 0.0354(9) 0.0009(7) 0.0006(8) 0.0056(8)
C20 0.0259(13) 0.0202(12) 0.0401(12) 0.0054(9) 0.0069(10) 0.0000(10)
C21 0.0279(13) 0.0160(12) 0.0352(12) 0.0005(9) 0.0074(11) -0.0009(10)
N22 0.0234(11) 0.0137(10) 0.0367(10) 0.0001(7) 0.0036(9) -0.0010(8)
C23 0.0258(14) 0.0245(15) 0.0462(14) 0.0025(10) 0.0087(13) 0.0029(11)
C24 0.0346(15) 0.0228(13) 0.0363(12) -0.0030(9) 0.0142(12) 0.0008(11)
C25 0.0301(14) 0.0233(14) 0.0290(12) -0.0037(9) 0.0019(11) -0.0055(10)
C26 0.0239(13) 0.0180(13) 0.0312(12) 0.0010(9) 0.0050(11) -0.0051(10)
C27 0.0295(13) 0.0163(11) 0.0294(10) -0.0046(8) 0.0043(10) -0.0053(9)
N28 0.0244(10) 0.0271(10) 0.0252(8) -0.0031(7) -0.0022(8) 0.0016(8)
C29 0.0234(12) 0.0252(12) 0.0285(10) -0.0019(9) 0.0022(9) -0.0037(9)
C30 0.0167(11) 0.0239(12) 0.0260(10) -0.0070(8) -0.0017(9) -0.0071(9)
C31 0.0254(12) 0.0199(12) 0.0276(10) 0.0017(8) -0.0002(10) 0.0030(10)
C32 0.0253(15) 0.0266(14) 0.0262(9) -0.0007(9) 0.0015(11) -0.0030(9)
N33 0.0218(9) 0.0264(10) 0.0172(8) 0.0000(7) -0.0021(7) -0.0007(8)
C34 0.0308(13) 0.0230(12) 0.0187(10) -0.0054(8) 0.0012(9) -0.0012(9)
C35 0.0251(13) 0.0211(12) 0.0164(10) -0.0039(8) 0.0059(10) 0.0015(10)
N36 0.0210(11) 0.0194(10) 0.0187(8) -0.0034(7) 0.0013(8) 0.0014(8)
C37 0.0348(14) 0.0211(13) 0.0199(11) -0.0004(9) 0.0019(10) 0.0060(11)
C38 0.0387(14) 0.0190(13) 0.0211(10) 0.0019(8) 0.0127(11) 0.0017(10)
C39 0.0288(14) 0.0188(13) 0.0275(11) -0.0060(9) 0.0087(11) -0.0002(10)
C40 0.0222(13) 0.0151(12) 0.0235(11) -0.0035(8) 0.0070(10) 0.0035(9)
C41 0.0228(12) 0.0187(11) 0.0251(10) -0.0029(8) 0.0063(9) 0.0033(9)
N42 0.0185(9) 0.0308(11) 0.0234(8) 0.0042(7) 0.0063(7) 0.0025(8)
C43 0.0267(14) 0.0343(12) 0.0258(9) 0.0090(9) 0.0059(10) 0.0061(10)
C44 0.0242(12) 0.0280(13) 0.0284(10) 0.0045(9) 0.0025(10) -0.0062(10)
S1 0.0099(4) 0.0156(4) 0.0141(3) 0.0006(3) -0.0035(3) -0.0006(2)
O1 0.0220(9) 0.0162(9) 0.0226(8) -0.0004(6) 0.0021(7) -0.0019(7)
O2 0.0178(12) 0.0305(13) 0.0196(9) -0.0029(8) -0.0011(9) 0.0005(9)
O3 0.0206(9) 0.0214(10) 0.0237(8) 0.0027(6) -0.0035(7) -0.0002(7)
O4 0.0169(9) 0.0216(10) 0.0279(8) 0.0003(7) -0.0030(7) -0.0005(7)
S1' 0.0099(4) 0.0156(4) 0.0141(3) 0.0006(3) -0.0035(3) -0.0006(2)
O1' 0.020(4) 0.023(4) 0.024(4) -0.013(3) -0.011(3) -0.007(3)
O2' 0.016(5) 0.019(7) 0.007(4) -0.001(4) 0.000(4) 0.002(5)
O3' 0.014(5) 0.014(5) 0.022(4) 0.007(3) -0.006(4) -0.008(4)
O4' 0.020(4) 0.020(4) 0.032(4) 0.006(3) -0.008(4) 0.011(3)
O1S 0.0377(11) 0.0735(14) 0.0739(11) 0.0255(10) 0.0198(9) -0.0040(9)
O2S 0.0683(13) 0.0936(17) 0.0614(11) 0.0156(11) 0.0241(10) 0.0247(11)

_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
O5 C5 1.235(2) . ?
O6 C12 1.228(2) . ?
O7 C20 1.241(2) . ?
O8 C27 1.228(2) . ?
O9 C34 1.223(2) . ?
O10 C41 1.232(2) . ?
N1 C31 1.496(3) . ?
N1 C30 1.504(3) . ?
N1 C2 1.509(3) . ?
N1 H1 0.8998 . ?
C2 C3 1.520(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N4 1.455(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N4 C5 1.332(2) . ?
N4 H4 0.8997 . ?
C5 C6 1.499(3) . ?
C6 N7 1.335(2) . ?
C6 C8 1.386(2) . ?
N7 C11 1.351(2) . ?
C8 C9 1.377(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.496(3) . ?
C12 N13 1.342(2) . ?
N13 C14 1.448(2) . ?
N13 H13 0.8998 . ?
C14 C15 1.518(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N16 1.511(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
N16 C44 1.497(2) . ?
N16 C17 1.511(2) . ?
N16 H16 0.8998 . ?
C17 C18 1.515(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N19 1.450(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
N19 C20 1.337(2) . ?
N19 H19 0.8997 . ?
C20 C21 1.500(3) . ?
C21 N22 1.342(3) . ?
C21 C23 1.396(3) . ?
N22 C26 1.343(3) . ?
C23 C24 1.368(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.506(3) . ?
C27 N28 1.329(2) . ?
N28 C29 1.465(2) . ?
N28 H28 0.9001 . ?
C29 C30 1.523(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.545(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 N33 1.439(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
N33 C34 1.340(2) . ?
N33 H33 0.9000 . ?
C34 C35 1.509(3) . ?
C35 N36 1.337(3) . ?
C35 C37 1.379(3) . ?
N36 C40 1.345(3) . ?
C37 C38 1.380(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.389(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.394(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.503(3) . ?
C41 N42 1.332(2) . ?
N42 C43 1.458(2) . ?
N42 H42 0.8998 . ?
C43 C44 1.534(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
S1 O2 1.4561(16) . ?
S1 O4 1.4753(15) . ?
S1 O1 1.4766(15) . ?
S1 O3 1.4831(15) . ?
S1' O2' 1.460(3) . ?
S1' O4' 1.476(4) . ?
S1' O1' 1.479(4) . ?
S1' O3' 1.482(4) . ?
O1S H1SA 0.9000 . ?
O1S H1SB 0.9001 . ?
O2S H2SA 0.9000 . ?
O2S H2SB 0.8999 . ?
N1T C2T 1.092(5) . ?
N1T H3TY 1.4637 . ?
C2T C3T 1.433(4) . ?
C2T H3T6 1.3397 . ?
C2T H3TX 1.1997 . ?
C2T H3TY 0.7132 . ?
C3T H3T1 0.9800 . ?
C3T H3T2 0.9800 . ?
C3T H3T3 0.9800 . ?
C3T H3T4 0.9393 . ?
C3T H3T5 0.8527 . ?
C3T H3T6 1.3738 . ?
C3T H3TX 1.1066 . ?
C3T H3TY 1.4103 . ?
C3T H3TZ 0.7560 . ?
N1T' C2T' 1.234(5) . ?
C2T' C3T' 1.467(4) . ?
C2T' H3T3 1.2898 . ?
C3T' H3T2 1.4277 . ?
C3T' H3T3 0.2795 . ?
C3T' H3T4 0.9800 . ?
C3T' H3T5 0.9800 . ?
C3T' H3T6 0.9800 . ?
C3T' H3TX 1.4913 . ?
C3T' H3TY 1.4975 . ?
C3T' H3TZ 1.4750 . ?
N1T" C2T" 1.121(5) . ?
N1T" H3T6 1.3775 . ?
N1T" H3TX 1.3432 . ?
N1T" H3TY 0.8150 . ?
C2T" C3T" 1.462(4) . ?
C3T" H3T7 0.9800 . ?
C3T" H3T8 0.9800 . ?
C3T" H3T9 0.9800 . ?
N1T# C2T# 1.156(5) . ?
C2T# C3T# 1.503(4) . ?
C2T# H3T3 0.5217 . ?
C2T# H3T4 1.3806 . ?
C2T# H3T5 1.3527 . ?
C2T# H3T6 1.3320 . ?
C3T# H3T1 1.2977 . ?
C3T# H3T2 1.2457 . ?
C3T# H3T3 1.0585 . ?
C3T# H3T4 1.0245 . ?
C3T# H3T5 1.1263 . ?
C3T# H3T6 1.0200 . ?
C3T# H3TX 0.9800 . ?
C3T# H3TY 0.9800 . ?
C3T# H3TZ 0.9800 . ?

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
C31 N1 C30 110.74(15) . . ?
C31 N1 C2 111.26(17) . . ?
C30 N1 C2 110.06(15) . . ?
C31 N1 H1 116.3 . . ?
C30 N1 H1 103.4 . . ?
C2 N1 H1 104.6 . . ?
N1 C2 C3 114.96(16) . . ?
N1 C2 H2A 108.5 . . ?
C3 C2 H2A 108.5 . . ?
N1 C2 H2B 108.5 . . ?
C3 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
N4 C3 C2 114.42(16) . . ?
N4 C3 H3A 108.7 . . ?
C2 C3 H3A 108.7 . . ?
N4 C3 H3B 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C5 N4 C3 121.17(15) . . ?
C5 N4 H4 116.5 . . ?
C3 N4 H4 121.5 . . ?
O5 C5 N4 123.19(18) . . ?
O5 C5 C6 119.80(17) . . ?
N4 C5 C6 116.98(16) . . ?
N7 C6 C8 123.27(18) . . ?
N7 C6 C5 117.63(16) . . ?
C8 C6 C5 119.11(18) . . ?
C6 N7 C11 117.82(15) . . ?
C9 C8 C6 118.3(2) . . ?
C9 C8 H8 120.9 . . ?
C6 C8 H8 120.9 . . ?
C8 C9 C10 119.64(18) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C9 C10 C11 118.6(2) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
N7 C11 C10 122.37(18) . . ?
N7 C11 C12 117.68(15) . . ?
C10 C11 C12 119.94(17) . . ?
O6 C12 N13 123.33(18) . . ?
O6 C12 C11 120.74(16) . . ?
N13 C12 C11 115.94(15) . . ?
C12 N13 C14 121.07(15) . . ?
C12 N13 H13 115.6 . . ?
C14 N13 H13 122.3 . . ?
N13 C14 C15 114.61(17) . . ?
N13 C14 H14A 108.6 . . ?
C15 C14 H14A 108.6 . . ?
N13 C14 H14B 108.6 . . ?
C15 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
N16 C15 C14 114.98(15) . . ?
N16 C15 H15A 108.5 . . ?
C14 C15 H15A 108.5 . . ?
N16 C15 H15B 108.5 . . ?
C14 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C44 N16 C17 111.48(14) . . ?
C44 N16 C15 111.18(15) . . ?
C17 N16 C15 109.39(13) . . ?
C44 N16 H16 107.4 . . ?
C17 N16 H16 109.6 . . ?
C15 N16 H16 107.7 . . ?
N16 C17 C18 112.90(16) . . ?
N16 C17 H17A 109.0 . . ?
C18 C17 H17A 109.0 . . ?
N16 C17 H17B 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
N19 C18 C17 113.51(15) . . ?
N19 C18 H18A 108.9 . . ?
C17 C18 H18A 108.9 . . ?
N19 C18 H18B 108.9 . . ?
C17 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C20 N19 C18 121.57(18) . . ?
C20 N19 H19 116.1 . . ?
C18 N19 H19 122.1 . . ?
O7 C20 N19 122.39(19) . . ?
O7 C20 C21 120.27(19) . . ?
N19 C20 C21 117.33(19) . . ?
N22 C21 C23 122.8(2) . . ?
N22 C21 C20 118.56(18) . . ?
C23 C21 C20 118.6(2) . . ?
C21 N22 C26 117.31(18) . . ?
C24 C23 C21 119.2(2) . . ?
C24 C23 H23 120.4 . . ?
C21 C23 H23 120.4 . . ?
C23 C24 C25 118.9(2) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C24 C25 C26 118.6(2) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
N22 C26 C25 123.1(2) . . ?
N22 C26 C27 118.39(17) . . ?
C25 C26 C27 118.45(19) . . ?
O8 C27 N28 122.80(19) . . ?
O8 C27 C26 120.23(17) . . ?
N28 C27 C26 116.96(17) . . ?
C27 N28 C29 121.84(17) . . ?
C27 N28 H28 118.4 . . ?
C29 N28 H28 119.7 . . ?
N28 C29 C30 114.01(15) . . ?
N28 C29 H29A 108.8 . . ?
C30 C29 H29A 108.8 . . ?
N28 C29 H29B 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.6 . . ?
N1 C30 C29 113.80(15) . . ?
N1 C30 H30A 108.8 . . ?
C29 C30 H30A 108.8 . . ?
N1 C30 H30B 108.8 . . ?
C29 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
N1 C31 C32 110.98(17) . . ?
N1 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 . . ?
N1 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
N33 C32 C31 114.67(16) . . ?
N33 C32 H32A 108.6 . . ?
C31 C32 H32A 108.6 . . ?
N33 C32 H32B 108.6 . . ?
C31 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C34 N33 C32 122.48(17) . . ?
C34 N33 H33 118.0 . . ?
C32 N33 H33 119.2 . . ?
O9 C34 N33 124.60(18) . . ?
O9 C34 C35 120.61(17) . . ?
N33 C34 C35 114.77(16) . . ?
N36 C35 C37 123.1(2) . . ?
N36 C35 C34 116.31(17) . . ?
C37 C35 C34 120.54(18) . . ?
C35 N36 C40 118.14(17) . . ?
C35 C37 C38 119.0(2) . . ?
C35 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C37 C38 C39 118.75(19) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 H38 120.6 . . ?
C38 C39 C40 118.9(2) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 H39 120.6 . . ?
N36 C40 C39 122.09(19) . . ?
N36 C40 C41 115.80(17) . . ?
C39 C40 C41 121.96(19) . . ?
O10 C41 N42 123.97(18) . . ?
O10 C41 C40 121.08(17) . . ?
N42 C41 C40 114.91(17) . . ?
C41 N42 C43 122.83(16) . . ?
C41 N42 H42 122.7 . . ?
C43 N42 H42 114.5 . . ?
N42 C43 C44 114.43(17) . . ?
N42 C43 H43A 108.7 . . ?
C44 C43 H43A 108.7 . . ?
N42 C43 H43B 108.7 . . ?
C44 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
N16 C44 C43 112.06(17) . . ?
N16 C44 H44A 109.2 . . ?
C43 C44 H44A 109.2 . . ?
N16 C44 H44B 109.2 . . ?
C43 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
O2 S1 O4 110.25(10) . . ?
O2 S1 O1 110.45(9) . . ?
O4 S1 O1 109.34(9) . . ?
O2 S1 O3 109.84(10) . . ?
O4 S1 O3 107.47(9) . . ?
O1 S1 O3 109.44(9) . . ?
O2' S1' O4' 110.4(4) . . ?
O2' S1' O1' 110.1(4) . . ?
O4' S1' O1' 109.1(4) . . ?
O2' S1' O3' 111.2(4) . . ?
O4' S1' O3' 108.6(4) . . ?
O1' S1' O3' 107.4(4) . . ?
H1SA O1S H1SB 123.6 . . ?
H2SA O2S H2SB 112.3 . . ?
C2T N1T H3TY 27.9 . . ?
N1T C2T C3T 174.1(10) . . ?
N1T C2T H3T6 116.0 . . ?
C3T C2T H3T6 59.3 . . ?
N1T C2T H3TX 127.2 . . ?
C3T C2T H3TX 48.7 . . ?
H3T6 C2T H3TX 66.4 . . ?
N1T C2T H3TY 106.4 . . ?
C3T C2T H3TY 73.7 . . ?
H3T6 C2T H3TY 51.5 . . ?
H3TX C2T H3TY 111.0 . . ?
C2T C3T H3T1 107.6 . . ?
C2T C3T H3T2 110.3 . . ?
H3T1 C3T H3T2 109.5 . . ?
C2T C3T H3T3 110.5 . . ?
H3T1 C3T H3T3 109.5 . . ?
H3T2 C3T H3T3 109.5 . . ?
C2T C3T H3T4 98.4 . . ?
H3T1 C3T H3T4 147.9 . . ?
H3T2 C3T H3T4 41.8 . . ?
H3T3 C3T H3T4 77.4 . . ?
C2T C3T H3T5 121.8 . . ?
H3T1 C3T H3T5 52.3 . . ?
H3T2 C3T H3T5 127.7 . . ?
H3T3 C3T H3T5 57.2 . . ?
H3T4 C3T H3T5 126.4 . . ?
C2T C3T H3T6 57.0 . . ?
H3T1 C3T H3T6 124.6 . . ?
H3T2 C3T H3T6 125.9 . . ?
H3T3 C3T H3T6 53.6 . . ?
H3T4 C3T H3T6 85.4 . . ?
H3T5 C3T H3T6 88.7 . . ?
C2T C3T H3TX 54.6 . . ?
H3T1 C3T H3TX 63.0 . . ?
H3T2 C3T H3TX 153.5 . . ?
H3T3 C3T H3TX 96.8 . . ?
H3T4 C3T H3TX 148.9 . . ?
H3T5 C3T H3TX 69.9 . . ?
H3T6 C3T H3TX 67.5 . . ?
C2T C3T H3TY 29.0 . . ?
H3T1 C3T H3TY 136.4 . . ?
H3T2 C3T H3TY 96.7 . . ?
H3T3 C3T H3TY 92.8 . . ?
H3T4 C3T H3TY 72.0 . . ?
H3T5 C3T H3TY 131.2 . . ?
H3T6 C3T H3TY 44.5 . . ?
H3TX C3T H3TY 77.9 . . ?
C2T C3T H3TZ 87.4 . . ?
H3T1 C3T H3TZ 91.3 . . ?
H3T2 C3T H3TZ 36.3 . . ?
H3T3 C3T H3TZ 145.7 . . ?
H3T4 C3T H3TZ 71.0 . . ?
H3T5 C3T H3TZ 137.1 . . ?
H3T6 C3T H3TZ 134.0 . . ?
H3TX C3T H3TZ 117.2 . . ?
H3TY C3T H3TZ 90.0 . . ?
N1T' C2T' C3T' 173.0(10) . . ?
N1T' C2T' H3T3 178.0 . . ?
C3T' C2T' H3T3 9.0 . . ?
C2T' C3T' H3T2 119.8 . . ?
C2T' C3T' H3T3 46.3 . . ?
H3T2 C3T' H3T3 123.9 . . ?
C2T' C3T' H3T4 111.0 . . ?
H3T2 C3T' H3T4 25.4 . . ?
H3T3 C3T' H3T4 137.4 . . ?
C2T' C3T' H3T5 106.3 . . ?
H3T2 C3T' H3T5 84.1 . . ?
H3T3 C3T' H3T5 62.1 . . ?
H3T4 C3T' H3T5 109.5 . . ?
C2T' C3T' H3T6 111.1 . . ?
H3T2 C3T' H3T6 120.7 . . ?
H3T3 C3T' H3T6 112.6 . . ?
H3T4 C3T' H3T6 109.5 . . ?
H3T5 C3T' H3T6 109.5 . . ?
C2T' C3T' H3TX 143.5 . . ?
H3T2 C3T' H3TX 88.2 . . ?
H3T3 C3T' H3TX 99.6 . . ?
H3T4 C3T' H3TX 103.9 . . ?
H3T5 C3T' H3TX 49.9 . . ?
H3T6 C3T' H3TX 65.0 . . ?
C2T' C3T' H3TY 139.9 . . ?
H3T2 C3T' H3TY 76.4 . . ?
H3T3 C3T' H3TY 155.5 . . ?
H3T4 C3T' H3TY 66.9 . . ?
H3T5 C3T' H3TY 112.0 . . ?
H3T6 C3T' H3TY 44.6 . . ?
H3TX C3T' H3TY 64.7 . . ?
C2T' C3T' H3TZ 141.4 . . ?
H3T2 C3T' H3TZ 23.0 . . ?
H3T3 C3T' H3TZ 127.5 . . ?
H3T4 C3T' H3TZ 42.1 . . ?
H3T5 C3T' H3TZ 72.0 . . ?
H3T6 C3T' H3TZ 105.4 . . ?
H3TX C3T' H3TZ 65.3 . . ?
H3TY C3T' H3TZ 65.1 . . ?
C2T" N1T" H3T6 146.4 . . ?
C2T" N1T" H3TX 143.7 . . ?
H3T6 N1T" H3TX 61.7 . . ?
C2T" N1T" H3TY 123.1 . . ?
H3T6 N1T" H3TY 49.8 . . ?
H3TX N1T" H3TY 92.4 . . ?
N1T" C2T" C3T" 150.4(11) . . ?
C2T" C3T" H3T7 101.7 . . ?
C2T" C3T" H3T8 112.4 . . ?
H3T7 C3T" H3T8 109.5 . . ?
C2T" C3T" H3T9 114.0 . . ?
H3T7 C3T" H3T9 109.5 . . ?
H3T8 C3T" H3T9 109.5 . . ?
N1T# C2T# C3T# 176.1(8) . . ?
N1T# C2T# H3T3 155.3 . . ?
C3T# C2T# H3T3 25.9 . . ?
N1T# C2T# H3T4 134.8 . . ?
C3T# C2T# H3T4 41.4 . . ?
H3T3 C2T# H3T4 59.2 . . ?
N1T# C2T# H3T5 134.8 . . ?
C3T# C2T# H3T5 46.1 . . ?
H3T3 C2T# H3T5 20.8 . . ?
H3T4 C2T# H3T5 71.7 . . ?
N1T# C2T# H3T6 141.1 . . ?
C3T# C2T# H3T6 41.6 . . ?
H3T3 C2T# H3T6 55.0 . . ?
H3T4 C2T# H3T6 72.3 . . ?
H3T5 C2T# H3T6 73.2 . . ?
C2T# C3T# H3T1 96.5 . . ?
C2T# C3T# H3T2 85.6 . . ?
H3T1 C3T# H3T2 78.0 . . ?
C2T# C3T# H3T3 12.5 . . ?
H3T1 C3T# H3T3 84.9 . . ?
H3T2 C3T# H3T3 87.6 . . ?
C2T# C3T# H3T4 62.9 . . ?
H3T1 C3T# H3T4 104.6 . . ?
H3T2 C3T# H3T4 33.4 . . ?
H3T3 C3T# H3T4 70.4 . . ?
C2T# C3T# H3T5 59.9 . . ?
H3T1 C3T# H3T5 38.6 . . ?
H3T2 C3T# H3T5 87.7 . . ?
H3T3 C3T# H3T5 47.6 . . ?
H3T4 C3T# H3T5 96.0 . . ?
C2T# C3T# H3T6 60.2 . . ?
H3T1 C3T# H3T6 128.6 . . ?
H3T2 C3T# H3T6 136.2 . . ?
H3T3 C3T# H3T6 65.0 . . ?
H3T4 C3T# H3T6 103.0 . . ?
H3T5 C3T# H3T6 96.3 . . ?
C2T# C3T# H3TX 110.5 . . ?
H3T1 C3T# H3TX 55.4 . . ?
H3T2 C3T# H3TX 131.4 . . ?
H3T3 C3T# H3TX 100.0 . . ?
H3T4 C3T# H3TX 159.2 . . ?
H3T5 C3T# H3TX 65.2 . . ?
H3T6 C3T# H3TX 88.5 . . ?
C2T# C3T# H3TY 107.8 . . ?
H3T1 C3T# H3TY 155.2 . . ?
H3T2 C3T# H3TY 108.2 . . ?
H3T3 C3T# H3TY 118.9 . . ?
H3T4 C3T# H3TY 91.2 . . ?
H3T5 C3T# H3TY 159.8 . . ?
H3T6 C3T# H3TY 63.7 . . ?
H3TX C3T# H3TY 109.5 . . ?
C2T# C3T# H3TZ 110.1 . . ?
H3T1 C3T# H3TZ 64.9 . . ?
H3T2 C3T# H3TZ 27.1 . . ?
H3T3 C3T# H3TZ 109.0 . . ?
H3T4 C3T# H3TZ 59.5 . . ?
H3T5 C3T# H3TZ 90.4 . . ?
H3T6 C3T# H3TZ 162.0 . . ?
H3TX C3T# H3TZ 109.5 . . ?
H3TY C3T# H3TZ 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C31 N1 C2 C3 -72.1(2) . . . . ?
C30 N1 C2 C3 164.78(16) . . . . ?
N1 C2 C3 N4 -81.9(2) . . . . ?
C2 C3 N4 C5 -77.0(2) . . . . ?
C3 N4 C5 O5 0.9(3) . . . . ?
C3 N4 C5 C6 178.80(17) . . . . ?
O5 C5 C6 N7 -173.39(19) . . . . ?
N4 C5 C6 N7 8.7(3) . . . . ?
O5 C5 C6 C8 6.6(3) . . . . ?
N4 C5 C6 C8 -171.37(17) . . . . ?
C8 C6 N7 C11 -0.9(3) . . . . ?
C5 C6 N7 C11 179.05(17) . . . . ?
N7 C6 C8 C9 0.5(3) . . . . ?
C5 C6 C8 C9 -179.51(18) . . . . ?
C6 C8 C9 C10 -0.5(3) . . . . ?
C8 C9 C10 C11 0.9(3) . . . . ?
C6 N7 C11 C10 1.4(3) . . . . ?
C6 N7 C11 C12 -179.31(16) . . . . ?
C9 C10 C11 N7 -1.5(3) . . . . ?
C9 C10 C11 C12 179.29(17) . . . . ?
N7 C11 C12 O6 171.15(17) . . . . ?
C10 C11 C12 O6 -9.6(3) . . . . ?
N7 C11 C12 N13 -8.8(2) . . . . ?
C10 C11 C12 N13 170.50(17) . . . . ?
O6 C12 N13 C14 -1.1(3) . . . . ?
C11 C12 N13 C14 178.80(16) . . . . ?
C12 N13 C14 C15 79.5(2) . . . . ?
N13 C14 C15 N16 80.8(2) . . . . ?
C14 C15 N16 C44 72.0(2) . . . . ?
C14 C15 N16 C17 -164.47(16) . . . . ?
C44 N16 C17 C18 -148.17(17) . . . . ?
C15 N16 C17 C18 88.5(2) . . . . ?
N16 C17 C18 N19 78.3(2) . . . . ?
C17 C18 N19 C20 80.7(2) . . . . ?
C18 N19 C20 O7 0.3(3) . . . . ?
C18 N19 C20 C21 -178.16(16) . . . . ?
O7 C20 C21 N22 174.32(18) . . . . ?
N19 C20 C21 N22 -7.1(3) . . . . ?
O7 C20 C21 C23 -5.1(3) . . . . ?
N19 C20 C21 C23 173.42(19) . . . . ?
C23 C21 N22 C26 -0.7(3) . . . . ?
C20 C21 N22 C26 179.85(17) . . . . ?
N22 C21 C23 C24 1.3(3) . . . . ?
C20 C21 C23 C24 -179.26(18) . . . . ?
C21 C23 C24 C25 -1.2(3) . . . . ?
C23 C24 C25 C26 0.5(3) . . . . ?
C21 N22 C26 C25 0.1(3) . . . . ?
C21 N22 C26 C27 176.80(17) . . . . ?
C24 C25 C26 N22 0.0(3) . . . . ?
C24 C25 C26 C27 -176.70(18) . . . . ?
N22 C26 C27 O8 -177.42(18) . . . . ?
C25 C26 C27 O8 -0.5(3) . . . . ?
N22 C26 C27 N28 1.3(3) . . . . ?
C25 C26 C27 N28 178.20(18) . . . . ?
O8 C27 N28 C29 4.0(3) . . . . ?
C26 C27 N28 C29 -174.66(16) . . . . ?
C27 N28 C29 C30 -73.9(2) . . . . ?
C31 N1 C30 C29 144.66(16) . . . . ?
C2 N1 C30 C29 -91.91(19) . . . . ?
N28 C29 C30 N1 -74.9(2) . . . . ?
C30 N1 C31 C32 -64.4(2) . . . . ?
C2 N1 C31 C32 172.84(17) . . . . ?
N1 C31 C32 N33 -115.6(2) . . . . ?
C31 C32 N33 C34 -100.8(2) . . . . ?
C32 N33 C34 O9 9.0(3) . . . . ?
C32 N33 C34 C35 -169.37(16) . . . . ?
O9 C34 C35 N36 -172.97(18) . . . . ?
N33 C34 C35 N36 5.5(2) . . . . ?
O9 C34 C35 C37 5.7(3) . . . . ?
N33 C34 C35 C37 -175.88(19) . . . . ?
C37 C35 N36 C40 -0.2(3) . . . . ?
C34 C35 N36 C40 178.35(16) . . . . ?
N36 C35 C37 C38 -1.3(3) . . . . ?
C34 C35 C37 C38 -179.87(17) . . . . ?
C35 C37 C38 C39 1.0(3) . . . . ?
C37 C38 C39 C40 0.8(3) . . . . ?
C35 N36 C40 C39 2.1(3) . . . . ?
C35 N36 C40 C41 -173.43(16) . . . . ?
C38 C39 C40 N36 -2.4(3) . . . . ?
C38 C39 C40 C41 172.88(17) . . . . ?
N36 C40 C41 O10 168.95(17) . . . . ?
C39 C40 C41 O10 -6.6(3) . . . . ?
N36 C40 C41 N42 -8.8(2) . . . . ?
C39 C40 C41 N42 175.61(18) . . . . ?
O10 C41 N42 C43 -9.5(3) . . . . ?
C40 C41 N42 C43 168.22(16) . . . . ?
C41 N42 C43 C44 101.7(2) . . . . ?
C17 N16 C44 C43 63.8(2) . . . . ?
C15 N16 C44 C43 -173.83(16) . . . . ?
N42 C43 C44 N16 116.07(19) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O4 0.90 1.76 2.662(2) 178.5 .
N1 H1 O4' 0.90 2.01 2.714(8) 133.8 .
N4 H4 O1 0.90 2.11 2.970(2) 160.1 .
N4 H4 O4 0.90 2.54 3.057(2) 117.5 .
N13 H13 O1 0.90 2.10 2.949(2) 155.9 .
N13 H13 O3 0.90 2.53 3.083(2) 120.6 .
N16 H16 O3 0.90 1.77 2.657(2) 168.6 .
N16 H16 O1' 0.90 1.86 2.643(8) 144.4 .
N19 H19 O3 0.90 2.10 2.737(2) 126.7 .
N19 H19 O3' 0.90 2.17 3.047(8) 163.8 .
N28 H28 O4 0.90 2.19 2.738(2) 119.0 .
N28 H28 O3' 0.90 2.14 2.974(8) 154.1 .
N33 H33 O2 0.90 2.03 2.866(2) 154.5 .
N33 H33 O2' 0.90 2.13 2.920(10) 145.7 .
N42 H42 O2 0.90 2.01 2.865(3) 159.2 .
N42 H42 O2' 0.90 2.10 2.883(10) 144.3 .

_diffrn_measured_fraction_theta_max 0.758
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.758
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.085

#===END