# CIF-file generated for Schmaderer HS NK10-4
 
#==============================================================================
data_global
#==============================================================================
 
# 0. AUDIT DETAILS
 
_audit_creation_date                 'Nov 11 10:32:56 2008'
_audit_creation_method               'PLATON <TABLE ACC> option'
_audit_update_record
;
;
 
#===============================================================================
 
# 1. SUBMISSION DETAILS
 
_publ_contact_author_name           # Name of author for correspondence
;
;
_publ_contact_author_address        # address of author for correspondence
;
;
 
_publ_contact_author_email           ?
_publ_contact_author_fax             ?
_publ_contact_author_phone           ?
 
_publ_requested_journal              'Acta Crystallographica C'
# Publication choise FI, CI or EI for Inorganic
#                    FM, CM or EM for Metal-organic
#                    FO, CO or EO for Organic
_publ_requested_category             ?
_publ_requested_coeditor_name        ?
 
_publ_contact_letter                # Include date of submission
;
Date of submission ?
 
Please consider this CIF submission for publication as a
Regular Structural Paper in Acta Crystallographica C.
;
 
#===============================================================================
 
# 2. PROCESSING SUMMARY (JOURNAL OFFICE ONLY)
 
_journal_date_recd_electronic        ?
 
_journal_date_to_coeditor            ?
_journal_date_from_coeditor          ?
_journal_date_accepted               ?
 
_journal_date_printers_first         ?
_journal_date_printers_final         ?
_journal_date_proofs_out             ?
_journal_date_proofs_in              ?
 
_journal_coeditor_name               ?
_journal_coeditor_code               ?
_journal_coeditor_notes
;
;
 
_journal_techeditor_code             ?
_journal_techeditor_notes
;
;
 
_journal_coden_ASTM                  ?
_journal_name_full                   ?
_journal_year                        ?
_journal_volume                      ?
_journal_issue                       ?
_journal_page_first                  ?
_journal_page_last                   ?
 
 
_journal_suppl_publ_number           ?
_journal_suppl_publ_pages            ?
 
 
#===============================================================================
 
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
;
;
_publ_section_title_footnote
;
;
 
# The loop structure below should contain the names and adresses of all
# authors, in the required order of publication. Repeat as necessary.
 
 
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
'?' # author name
;   # author related footnote
;
;   # Address of this author
;
 
#===============================================================================
 
# 4. TEXT
 
_publ_section_synopsis
;
 ?
;
_publ_section_abstract
;
 ?
;
 
# Insert blank lines between paragraphs
 
_publ_section_comment
;
;
_publ_section_exptl_prep
;
 ?
;
_publ_section_exptl_refinement
;
 The data were collected at 123K using an Oxford Diffraction Cryojet 
Cooler. The structure was solved by direct methods (SIR-97) 
and refined by full-matrix anisotropic least squares (SHELXL97).  
Most of the H-atoms were calculated geometrically and a riding model was
used during refinement process; the remaining ones were located by 
difference Fourier syntheses and refined isotropical
;
 
# Insert blank lines between references
 
_publ_section_references
;
Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C.
   Guagliardi, A., Moliterni, A.G.G., Polidori, G. & Spagna, R.
   (1999) J. Appl. Cryst. 32, 115-119.

 Cosier, J. & Glazer, A.M. (1986). J. Appl. Cryst. 19, 105-107.

 Flack, H.D. (1983). Acta Cryst. A39, 876-881.

 L. J. Farrugia, J. Appl. Cryst (1997), 30, 565. 

 Sheldrick, G.M. SHELXL97 (1997). Program for crystal structure
   refinement. University of G\\"ottingen, Germany.
 
 Sheldrick, G.M. SHELXS97 (1997). Program for Crystal Structure
   solution. University of G\\"ottingen, Germany.
 
 Sluis, P. van der & Spek, A.L. (1990). Acta Cryst. A46, 194-201.

 Spek, A.L. (2003). J. Appl. Cryst. 36, 7-13.
 
 Wilson, A.J.C. (1992) Ed. International Tables for Crystallography,
   Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands.



;
_publ_section_acknowledgements
;
;
_publ_section_figure_captions
; View of the title compound with the atom numbering scheme.
Displacement ellipsoids for non-H atoms are drawn at the 50% probability level.
;
 
#===============================================================================
 
data_h216
 
#===============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
;
;
_chemical_name_common                ?
_chemical_melting_point              ?
_chemical_formula_moiety
'C29 H35 N5 O7'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural         ?
_chemical_formula_sum
'C29 H35 N5 O7'
_chemical_formula_iupac              ?
_chemical_formula_weight                565.62
_chemical_compound_source           'see text'
 
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
 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'
 H   H    0.0000    0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 C   C    0.0181    0.0091
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
#===============================================================================
 
# 6. CRYSTAL DATA
 
_symmetry_cell_setting                 Monoclinic
_symmetry_space_group_name_Hall      '-P 2ybc'
_symmetry_space_group_name_H-M       'P 21/c'
_symmetry_Int_Tables_number                 14
 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
   1 x,y,z
   2 -x,1/2+y,1/2-z
   3 -x,-y,-z
   4 x,1/2-y,1/2+z
 
_cell_length_a                         7.36160(10)
_cell_length_b                          32.8092(4)
_cell_length_c                          12.0824(2)
_cell_angle_alpha                               90
_cell_angle_beta                      102.8960(10)
_cell_angle_gamma                               90
_cell_volume                            2844.63(7)
_cell_formula_units_Z                    4
_cell_measurement_temperature          123
_cell_measurement_reflns_used   7089
_cell_measurement_theta_min     2.6889
_cell_measurement_theta_max     66.3425
_cell_special_details
;
;
 
_exptl_crystal_description          'prism'
_exptl_crystal_colour               'yellow'
 
_exptl_crystal_size_max                  0.230
_exptl_crystal_size_mid                  0.100
_exptl_crystal_size_min                  0.080
_exptl_crystal_size_rad              ?
_exptl_crystal_density_meas          ?
_exptl_crystal_density_diffrn            1.321
_exptl_crystal_density_method       'Not Measured'
_exptl_crystal_F_000                      1200
_exptl_absorpt_coefficient_mu            0.791
_exptl_crystal_density_meas_temp     ?
 
# Permitted for 
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA, DIFABS, DELABS
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type            'multi-scan'
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.30 (release 18-06-2008 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min                   0.85530
_exptl_absorpt_correction_T_max                   1.00000
 
#===============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
;
;
_diffrn_ambient_temperature            123
_diffrn_radiation_wavelength           1.54184
_diffrn_radiation_probe              'x-ray'
_diffrn_radiation_type               'CuK\a'
_diffrn_radiation_source 'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator 'mirror'
 
_diffrn_measurement_device_type      'Oxford Diffraction Gemini Ultra'
_diffrn_measurement_method           'omega-scan'
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -39.00   14.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -11.6137   45.0000  300.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
  2 omega  -86.00  -33.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -11.6137  -45.0000    0.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
  3 omega  -29.00    8.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.6137   95.0000   13.0000    0.0000    0.0000 37

#__ type_ start__ end____ width___ exp.time_
  4 omega  -14.00   39.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.6137  -45.0000   30.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
  5 omega -124.00  -65.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000   77.0000    0.0000    0.0000    0.0000 59

#__ type_ start__ end____ width___ exp.time_
  6 omega -174.00 -135.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000  -95.0000  166.0000    0.0000    0.0000 39

#__ type_ start__ end____ width___ exp.time_
  7 omega -124.00  -65.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000   77.0000  180.0000    0.0000    0.0000 59

#__ type_ start__ end____ width___ exp.time_
  8 omega  127.00  177.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000   95.0000  193.0000    0.0000    0.0000 50

#__ type_ start__ end____ width___ exp.time_
  9 omega   66.00  119.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000   45.0000  300.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 10 omega   15.00   73.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000  -77.0000  120.0000    0.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
 11 omega  115.00  168.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000   45.0000   90.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 12 omega   15.00   73.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000  -77.0000  150.0000    0.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
 13 omega   66.00  119.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000   45.0000  240.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 14 omega -178.00   -9.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000    0.0000  120.0000    0.0000    0.0000 169

;
_diffrn_detector_area_resol_mean 10.5431
 
_diffrn_standards_number             0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time      .
_diffrn_standards_decay_%            0
 
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
 ? ? ?
 
# number of measured reflections (redundant set)
_diffrn_reflns_number                14102
_diffrn_reflns_av_R_equivalents       0.0238
_diffrn_reflns_av_sigmaI/netI         0.0238
_diffrn_reflns_limit_h_min              -8
_diffrn_reflns_limit_h_max               7
_diffrn_reflns_limit_k_min             -38
_diffrn_reflns_limit_k_max              36
_diffrn_reflns_limit_l_min             -13
_diffrn_reflns_limit_l_max              14
_diffrn_reflns_theta_min              2.69
_diffrn_reflns_theta_max             66.53
_diffrn_reflns_theta_full            66.53
_diffrn_measured_fraction_theta_max  0.965
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_reduction_process
;
;
 
# number of unique reflections
_reflns_number_total                    4836
# number of observed reflections (> n sig(I))
_reflns_number_gt                       3856
_reflns_threshold_expression         I>2σ(I)
 
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.30 (release 18-06-2008 CrysAlis171 .NET)
;
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.30 (release 18-06-2008 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.30 (release 18-06-2008 CrysAlis171 .NET)
;
_computing_structure_solution        'SIR-97 (Altomare, 1999)'
_computing_structure_refinement      'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics        'PLATON (Spek, 1990)'
_computing_publication_material      'PLATON (Spek, 2003)'
 
#===============================================================================
 
# 8. REFINEMENT DATA
 
_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)+(0.0955P)²+3.8891P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary        'direct'
_atom_sites_solution_secondary      'difmap'
_atom_sites_solution_hydrogens      'geom'
 
 
# Permitted for _refine_ls_hydrogen_treatment :
# refall  - refined all H parameters
# refxyz  - refined H coordinates only
# refU    - refined H U only
# noref   - no refinement of H parameters
# constr  - H parameters constrained
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment       'constr'
 
_refine_ls_extinction_method         'none'
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack      .
_refine_ls_number_reflns                  4836
_refine_ls_number_parameters               373
_refine_ls_number_restraints                 0
_refine_ls_number_constraints        ?
_refine_ls_R_factor_all                 0.0854
_refine_ls_R_factor_gt                  0.0721
_refine_ls_wR_factor_ref                0.2017
_refine_ls_wR_factor_gt                 0.1922
_refine_ls_goodness_of_fit_ref           1.091
_refine_ls_restrained_S_all              1.091
_refine_ls_shift/su_max                  0.000
_refine_ls_shift/su_mean                 0.000
_refine_diff_density_max                 1.100
_refine_diff_density_min                -0.576
_refine_diff_density_rms                 0.067
 
#===============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O Uani -0.2196(4) 0.00890(10) 0.8846(2) 1.000 0.0670(11) . .
O2 O Uani -0.0424(3) 0.14901(7) 0.5795(2) 1.000 0.0419(8) . .
O3 O Uani 0.3831(3) 0.06425(6) 0.48335(18) 1.000 0.0332(7) . .
O4 O Uani 0.4217(3) 0.11085(6) 0.74563(19) 1.000 0.0411(8) . .
O5 O Uani 0.3353(4) 0.23221(7) 0.5673(2) 1.000 0.0475(8) . .
O6 O Uani 0.7734(4) 0.22389(10) 0.6838(2) 1.000 0.0595(10) . .
O7 O Uani 0.8148(3) 0.16324(9) 0.7656(3) 1.000 0.0528(9) . .
N1 N Uani 0.2546(3) 0.00126(8) 0.5971(2) 1.000 0.0309(8) . .
N2 N Uani -0.0762(3) 0.01437(7) 0.6705(2) 1.000 0.0300(8) . .
N3 N Uani -0.0707(3) 0.08248(7) 0.6210(2) 1.000 0.0321(8) . .
N4 N Uani 0.1616(3) 0.10649(7) 0.5237(2) 1.000 0.0273(7) . .
N5 N Uani 0.4003(3) 0.17264(7) 0.66149(19) 1.000 0.0246(7) . .
C1 C Uani 0.0140(4) -0.02301(9) 0.6898(2) 1.000 0.0297(9) . .
C2 C Uani -0.0525(4) -0.05521(9) 0.7462(3) 1.000 0.0323(9) . .
C3 C Uani 0.0408(4) -0.09187(9) 0.7628(3) 1.000 0.0341(9) . .
C4 C Uani 0.2030(4) -0.09846(10) 0.7198(3) 1.000 0.0350(10) . .
C5 C Uani 0.2693(4) -0.06694(10) 0.6659(3) 1.000 0.0347(10) . .
C6 C Uani 0.1795(4) -0.02878(9) 0.6515(2) 1.000 0.0304(9) . .
C7 C Uani -0.0304(5) -0.12493(10) 0.8287(3) 1.000 0.0434(11) . .
C8 C Uani 0.2989(5) -0.13943(11) 0.7314(3) 1.000 0.0480(11) . .
C9 C Uani 0.1728(4) 0.03671(9) 0.5878(2) 1.000 0.0280(9) . .
C10 C Uani 0.0070(4) 0.04606(9) 0.6271(2) 1.000 0.0295(9) . .
C11 C Uani -0.2699(4) 0.02042(10) 0.6856(3) 1.000 0.0348(10) . .
C12 C Uani -0.2787(5) 0.03828(11) 0.7986(3) 1.000 0.0465(11) . .
C13 C Uani -0.2261(10) 0.0239(2) 0.9929(4) 1.000 0.105(3) . .
C14 C Uani 0.0117(4) 0.11361(9) 0.5760(3) 1.000 0.0323(9) . .
C15 C Uani 0.2507(4) 0.06932(9) 0.5271(2) 1.000 0.0282(9) . .
C16 C Uani 0.2485(4) 0.14065(9) 0.4769(3) 1.000 0.0303(9) . .
C17 C Uani 0.4303(4) 0.15384(9) 0.5564(2) 1.000 0.0316(9) . .
C18 C Uani 0.4087(4) 0.14743(9) 0.7553(2) 1.000 0.0283(9) . .
C19 C Uani 0.4039(4) 0.16817(10) 0.8673(3) 1.000 0.0327(9) . .
C20 C Uani 0.2795(4) 0.20539(10) 0.8433(3) 1.000 0.0353(9) . .
C21 C Uani 0.3521(4) 0.23524(9) 0.7684(3) 1.000 0.0350(9) . .
C22 C Uani 0.3599(4) 0.21435(9) 0.6570(3) 1.000 0.0309(9) . .
C23 C Uani 0.3337(6) 0.13722(13) 0.9430(3) 1.000 0.0576(16) . .
C24 C Uani 0.2245(6) 0.27216(11) 0.7443(4) 1.000 0.0607(16) . .
C25 C Uani 0.6037(4) 0.18159(10) 0.9268(3) 1.000 0.0361(10) . .
C26 C Uani 0.6905(4) 0.21452(10) 0.8658(3) 1.000 0.0342(9) . .
C27 C Uani 0.5509(5) 0.24886(10) 0.8284(3) 1.000 0.0377(10) . .
C28 C Uani 0.8641(5) 0.23190(13) 0.9492(3) 1.000 0.0482(11) . .
C29 C Uani 0.7609(5) 0.20110(12) 0.7597(4) 1.000 0.0492(13) . .
H2 H Uiso -0.16320 -0.05170 0.77320 1.000 0.0390 calc R
H5 H Uiso 0.37840 -0.07090 0.63740 1.000 0.0420 calc R
H7A H Uiso -0.15770 -0.13230 0.79000 1.000 0.0520 calc R
H7B H Uiso -0.02990 -0.11510 0.90530 1.000 0.0520 calc R
H7C H Uiso 0.05030 -0.14890 0.83360 1.000 0.0520 calc R
H7O H Uiso 0.837(6) 0.1444(14) 0.828(4) 1.000 0.0630 . .
H8A H Uiso 0.21200 -0.16020 0.69260 1.000 0.0580 calc R
H8B H Uiso 0.33940 -0.14640 0.81200 1.000 0.0580 calc R
H8C H Uiso 0.40760 -0.13820 0.69720 1.000 0.0580 calc R
H11A H Uiso -0.33500 -0.00620 0.67680 1.000 0.0420 calc R
H11B H Uiso -0.33710 0.03870 0.62480 1.000 0.0420 calc R
H12A H Uiso -0.19750 0.06260 0.81390 1.000 0.0560 calc R
H12B H Uiso -0.40800 0.04680 0.79780 1.000 0.0560 calc R
H13A H Uiso -0.35350 0.03240 0.99310 1.000 0.1250 calc R
H13B H Uiso -0.14180 0.04730 1.01140 1.000 0.1250 calc R
H13C H Uiso -0.18730 0.00240 1.04960 1.000 0.1250 calc R
H16A H Uiso 0.16110 0.16400 0.46360 1.000 0.0360 calc R
H16B H Uiso 0.27380 0.13250 0.40280 1.000 0.0360 calc R
H17A H Uiso 0.51230 0.12980 0.57610 1.000 0.0380 calc R
H17B H Uiso 0.49470 0.17360 0.51640 1.000 0.0380 calc R
H20A H Uiso 0.15170 0.19690 0.80550 1.000 0.0420 calc R
H20B H Uiso 0.27370 0.21880 0.91590 1.000 0.0420 calc R
H23A H Uiso 0.41780 0.11370 0.95610 1.000 0.0690 calc R
H23B H Uiso 0.20820 0.12820 0.90550 1.000 0.0690 calc R
H23C H Uiso 0.33030 0.15000 1.01580 1.000 0.0690 calc R
H24A H Uiso 0.21870 0.28550 0.81600 1.000 0.0730 calc R
H24B H Uiso 0.09930 0.26340 0.70540 1.000 0.0730 calc R
H24C H Uiso 0.27330 0.29140 0.69610 1.000 0.0730 calc R
H25A H Uiso 0.60110 0.19160 1.00370 1.000 0.0430 calc R
H25B H Uiso 0.68550 0.15730 0.93610 1.000 0.0430 calc R
H27A H Uiso 0.59980 0.26700 0.77640 1.000 0.0450 calc R
H27B H Uiso 0.54260 0.26510 0.89610 1.000 0.0450 calc R
H28A H Uiso 0.95430 0.21000 0.97400 1.000 0.0580 calc R
H28B H Uiso 0.82670 0.24360 1.01530 1.000 0.0580 calc R
H28C H Uiso 0.92120 0.25310 0.91100 1.000 0.0580 calc R
 
 

 
_geom_special_details
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;
 
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 O1      C12        1.413(5)                     .       .                   yes
 O1      C13        1.409(6)                     .       .                   yes
 O2      C14        1.232(4)                     .       .                   yes
 O3      C15        1.220(4)                     .       .                   yes
 O4      C18        1.212(4)                     .       .                   yes
 O5      C22        1.210(4)                     .       .                   yes
 O6      C29        1.203(5)                     .       .                   yes
 O7      C29        1.301(5)                     .       .                   yes
 O7      H7O         0.96(5)                     .       .                   no
 N1      C9         1.303(4)                     .       .                   yes
 N1      C6         1.368(4)                     .       .                   yes
 N2      C1         1.389(4)                     .       .                   yes
 N2      C11        1.491(4)                     .       .                   yes
 N2      C10        1.369(4)                     .       .                   yes
 N3      C10        1.320(4)                     .       .                   yes
 N3      C14        1.362(4)                     .       .                   yes
 N4      C15        1.381(4)                     .       .                   yes
 N4      C16        1.465(4)                     .       .                   yes
 N4      C14        1.408(4)                     .       .                   yes
 N5      C17        1.472(3)                     .       .                   yes
 N5      C18        1.393(3)                     .       .                   yes
 N5      C22        1.399(4)                     .       .                   yes
 C1      C2         1.403(4)                     .       .                   no
 C1      C6         1.409(4)                     .       .                   no
 C2      C3         1.377(4)                     .       .                   no
 C3      C7         1.507(5)                     .       .                   no
 C3      C4         1.421(4)                     .       .                   no
 C4      C5         1.369(5)                     .       .                   no
 C4      C8         1.510(5)                     .       .                   no
 C5      C6         1.408(4)                     .       .                   no
 C9      C10        1.438(4)                     .       .                   no
 C9      C15        1.483(4)                     .       .                   no
 C11     C12        1.500(5)                     .       .                   no
 C16     C17        1.526(4)                     .       .                   no
 C18     C19        1.522(4)                     .       .                   no
 C19     C20        1.515(5)                     .       .                   no
 C19     C25        1.550(4)                     .       .                   no
 C19     C23        1.532(5)                     .       .                   no
 C20     C21        1.510(5)                     .       .                   no
 C21     C24        1.521(5)                     .       .                   no
 C21     C27        1.547(5)                     .       .                   no
 C21     C22        1.523(5)                     .       .                   no
 C25     C26        1.526(5)                     .       .                   no
 C26     C28        1.549(5)                     .       .                   no
 C26     C29        1.550(6)                     .       .                   no
 C26     C27        1.524(5)                     .       .                   no
 C2      H2           0.9500                     .       .                   no
 C5      H5           0.9500                     .       .                   no
 C7      H7A          0.9800                     .       .                   no
 C7      H7B          0.9800                     .       .                   no
 C7      H7C          0.9800                     .       .                   no
 C8      H8A          0.9800                     .       .                   no
 C8      H8B          0.9800                     .       .                   no
 C8      H8C          0.9800                     .       .                   no
 C11     H11A         0.9900                     .       .                   no
 C11     H11B         0.9900                     .       .                   no
 C12     H12A         0.9900                     .       .                   no
 C12     H12B         0.9900                     .       .                   no
 C13     H13A         0.9800                     .       .                   no
 C13     H13B         0.9800                     .       .                   no
 C13     H13C         0.9800                     .       .                   no
 C16     H16A         0.9900                     .       .                   no
 C16     H16B         0.9900                     .       .                   no
 C17     H17A         0.9900                     .       .                   no
 C17     H17B         0.9900                     .       .                   no
 C20     H20A         0.9900                     .       .                   no
 C20     H20B         0.9900                     .       .                   no
 C23     H23A         0.9800                     .       .                   no
 C23     H23B         0.9800                     .       .                   no
 C23     H23C         0.9800                     .       .                   no
 C24     H24A         0.9800                     .       .                   no
 C24     H24B         0.9800                     .       .                   no
 C24     H24C         0.9800                     .       .                   no
 C25     H25A         0.9900                     .       .                   no
 C25     H25B         0.9900                     .       .                   no
 C27     H27A         0.9900                     .       .                   no
 C27     H27B         0.9900                     .       .                   no
 C28     H28A         0.9800                     .       .                   no
 C28     H28B         0.9800                     .       .                   no
 C28     H28C         0.9800                     .       .                   no
 
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
 C12     O1      C13        112.1(4)             .       .       .           yes
 C29     O7      H7O          131(3)             .       .       .           no
 C6      N1      C9         117.1(2)             .       .       .           yes
 C1      N2      C11        122.1(2)             .       .       .           yes
 C10     N2      C11        117.9(2)             .       .       .           yes
 C1      N2      C10        119.8(2)             .       .       .           yes
 C10     N3      C14        118.4(2)             .       .       .           yes
 C14     N4      C16        120.0(2)             .       .       .           yes
 C15     N4      C16        116.2(2)             .       .       .           yes
 C14     N4      C15        123.2(2)             .       .       .           yes
 C17     N5      C22        116.6(2)             .       .       .           yes
 C18     N5      C22        125.6(2)             .       .       .           yes
 C17     N5      C18        117.7(2)             .       .       .           yes
 N2      C1      C6         118.6(3)             .       .       .           yes
 C2      C1      C6         118.6(3)             .       .       .           no
 N2      C1      C2         122.7(3)             .       .       .           yes
 C1      C2      C3         120.8(3)             .       .       .           no
 C2      C3      C7         119.0(3)             .       .       .           no
 C4      C3      C7         120.2(3)             .       .       .           no
 C2      C3      C4         120.8(3)             .       .       .           no
 C3      C4      C8         121.0(3)             .       .       .           no
 C5      C4      C8         120.5(3)             .       .       .           no
 C3      C4      C5         118.5(3)             .       .       .           no
 C4      C5      C6         121.5(3)             .       .       .           no
 N1      C6      C5         118.1(3)             .       .       .           yes
 C1      C6      C5         119.7(3)             .       .       .           no
 N1      C6      C1         122.2(3)             .       .       .           yes
 N1      C9      C15        117.7(3)             .       .       .           yes
 C10     C9      C15        117.4(3)             .       .       .           no
 N1      C9      C10        124.9(3)             .       .       .           yes
 N2      C10     N3         118.9(3)             .       .       .           yes
 N2      C10     C9         116.7(3)             .       .       .           yes
 N3      C10     C9         124.3(3)             .       .       .           yes
 N2      C11     C12        113.6(3)             .       .       .           yes
 O1      C12     C11        109.5(3)             .       .       .           yes
 O2      C14     N4         117.6(3)             .       .       .           yes
 N3      C14     N4         121.2(3)             .       .       .           yes
 O2      C14     N3         121.2(3)             .       .       .           yes
 O3      C15     N4         121.9(3)             .       .       .           yes
 N4      C15     C9         114.7(2)             .       .       .           yes
 O3      C15     C9         123.4(3)             .       .       .           yes
 N4      C16     C17        111.8(3)             .       .       .           yes
 N5      C17     C16        112.5(2)             .       .       .           yes
 O4      C18     C19        123.1(3)             .       .       .           yes
 N5      C18     C19        116.9(3)             .       .       .           yes
 O4      C18     N5         120.0(2)             .       .       .           yes
 C18     C19     C20        108.9(3)             .       .       .           no
 C18     C19     C23        108.2(3)             .       .       .           no
 C20     C19     C23        112.3(3)             .       .       .           no
 C20     C19     C25        109.3(3)             .       .       .           no
 C18     C19     C25        109.4(3)             .       .       .           no
 C23     C19     C25        108.9(3)             .       .       .           no
 C19     C20     C21        111.0(3)             .       .       .           no
 C20     C21     C22        109.0(3)             .       .       .           no
 C20     C21     C24        110.2(3)             .       .       .           no
 C22     C21     C24        109.4(3)             .       .       .           no
 C22     C21     C27        109.0(3)             .       .       .           no
 C20     C21     C27        109.3(3)             .       .       .           no
 C24     C21     C27        109.8(3)             .       .       .           no
 O5      C22     C21        123.1(3)             .       .       .           yes
 N5      C22     C21        117.1(3)             .       .       .           yes
 O5      C22     N5         119.8(3)             .       .       .           yes
 C19     C25     C26        115.7(3)             .       .       .           no
 C25     C26     C28        108.7(3)             .       .       .           no
 C25     C26     C29        116.9(3)             .       .       .           no
 C25     C26     C27        109.8(3)             .       .       .           no
 C27     C26     C29        107.0(3)             .       .       .           no
 C28     C26     C29        105.3(3)             .       .       .           no
 C27     C26     C28        108.9(3)             .       .       .           no
 C21     C27     C26        115.5(3)             .       .       .           no
 O6      C29     C26        123.4(4)             .       .       .           yes
 O7      C29     C26        112.3(4)             .       .       .           yes
 O6      C29     O7         124.1(4)             .       .       .           yes
 C1      C2      H2           120.00             .       .       .           no
 C3      C2      H2           120.00             .       .       .           no
 C4      C5      H5           119.00             .       .       .           no
 C6      C5      H5           119.00             .       .       .           no
 C3      C7      H7A          110.00             .       .       .           no
 C3      C7      H7B          110.00             .       .       .           no
 C3      C7      H7C          109.00             .       .       .           no
 H7A     C7      H7B          109.00             .       .       .           no
 H7A     C7      H7C          109.00             .       .       .           no
 H7B     C7      H7C          109.00             .       .       .           no
 C4      C8      H8A          109.00             .       .       .           no
 C4      C8      H8B          109.00             .       .       .           no
 C4      C8      H8C          109.00             .       .       .           no
 H8A     C8      H8B          110.00             .       .       .           no
 H8A     C8      H8C          110.00             .       .       .           no
 H8B     C8      H8C          109.00             .       .       .           no
 N2      C11     H11A         109.00             .       .       .           no
 N2      C11     H11B         109.00             .       .       .           no
 C12     C11     H11A         109.00             .       .       .           no
 C12     C11     H11B         109.00             .       .       .           no
 H11A    C11     H11B         108.00             .       .       .           no
 O1      C12     H12A         110.00             .       .       .           no
 O1      C12     H12B         110.00             .       .       .           no
 C11     C12     H12A         110.00             .       .       .           no
 C11     C12     H12B         110.00             .       .       .           no
 H12A    C12     H12B         108.00             .       .       .           no
 O1      C13     H13A         109.00             .       .       .           no
 O1      C13     H13B         110.00             .       .       .           no
 O1      C13     H13C         109.00             .       .       .           no
 H13A    C13     H13B         110.00             .       .       .           no
 H13A    C13     H13C         109.00             .       .       .           no
 H13B    C13     H13C         109.00             .       .       .           no
 N4      C16     H16A         109.00             .       .       .           no
 N4      C16     H16B         109.00             .       .       .           no
 C17     C16     H16A         109.00             .       .       .           no
 C17     C16     H16B         109.00             .       .       .           no
 H16A    C16     H16B         108.00             .       .       .           no
 N5      C17     H17A         109.00             .       .       .           no
 N5      C17     H17B         109.00             .       .       .           no
 C16     C17     H17A         109.00             .       .       .           no
 C16     C17     H17B         109.00             .       .       .           no
 H17A    C17     H17B         108.00             .       .       .           no
 C19     C20     H20A         109.00             .       .       .           no
 C19     C20     H20B         109.00             .       .       .           no
 C21     C20     H20A         109.00             .       .       .           no
 C21     C20     H20B         109.00             .       .       .           no
 H20A    C20     H20B         108.00             .       .       .           no
 C19     C23     H23A         109.00             .       .       .           no
 C19     C23     H23B         109.00             .       .       .           no
 C19     C23     H23C         109.00             .       .       .           no
 H23A    C23     H23B         109.00             .       .       .           no
 H23A    C23     H23C         110.00             .       .       .           no
 H23B    C23     H23C         110.00             .       .       .           no
 C21     C24     H24A         109.00             .       .       .           no
 C21     C24     H24B         109.00             .       .       .           no
 C21     C24     H24C         110.00             .       .       .           no
 H24A    C24     H24B         109.00             .       .       .           no
 H24A    C24     H24C         109.00             .       .       .           no
 H24B    C24     H24C         110.00             .       .       .           no
 C19     C25     H25A         108.00             .       .       .           no
 C19     C25     H25B         108.00             .       .       .           no
 C26     C25     H25A         108.00             .       .       .           no
 C26     C25     H25B         108.00             .       .       .           no
 H25A    C25     H25B         107.00             .       .       .           no
 C21     C27     H27A         108.00             .       .       .           no
 C21     C27     H27B         108.00             .       .       .           no
 C26     C27     H27A         108.00             .       .       .           no
 C26     C27     H27B         108.00             .       .       .           no
 H27A    C27     H27B         107.00             .       .       .           no
 C26     C28     H28A         109.00             .       .       .           no
 C26     C28     H28B         109.00             .       .       .           no
 C26     C28     H28C         109.00             .       .       .           no
 H28A    C28     H28B         109.00             .       .       .           no
 H28A    C28     H28C         109.00             .       .       .           no
 H28B    C28     H28C         110.00             .       .       .           no
 
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
 C13     O1      C12     C11       -179.6(4)     .       .       .       .   no
 C6      N1      C9      C15       -178.9(2)     .       .       .       .   no
 C9      N1      C6      C1           4.1(4)     .       .       .       .   no
 C6      N1      C9      C10         -2.1(4)     .       .       .       .   no
 C9      N1      C6      C5        -177.9(3)     .       .       .       .   no
 C11     N2      C10     C9        -165.4(2)     .       .       .       .   no
 C10     N2      C1      C6          -7.5(4)     .       .       .       .   no
 C10     N2      C1      C2         172.3(3)     .       .       .       .   no
 C11     N2      C1      C2         -13.4(4)     .       .       .       .   no
 C10     N2      C11     C12        -88.5(3)     .       .       .       .   no
 C11     N2      C1      C6         166.9(3)     .       .       .       .   no
 C11     N2      C10     N3          12.8(4)     .       .       .       .   no
 C1      N2      C10     C9           9.2(3)     .       .       .       .   no
 C1      N2      C10     N3        -172.6(2)     .       .       .       .   no
 C1      N2      C11     C12         97.1(3)     .       .       .       .   no
 C14     N3      C10     N2        -179.0(3)     .       .       .       .   no
 C10     N3      C14     N4           8.1(4)     .       .       .       .   no
 C14     N3      C10     C9          -0.9(4)     .       .       .       .   no
 C10     N3      C14     O2        -171.9(3)     .       .       .       .   no
 C16     N4      C14     N3        -179.5(3)     .       .       .       .   no
 C15     N4      C14     O2         171.4(3)     .       .       .       .   no
 C16     N4      C14     O2           0.6(4)     .       .       .       .   no
 C15     N4      C14     N3          -8.7(4)     .       .       .       .   no
 C14     N4      C16     C17        100.8(3)     .       .       .       .   no
 C15     N4      C16     C17        -70.6(3)     .       .       .       .   no
 C14     N4      C15     O3        -178.2(3)     .       .       .       .   no
 C16     N4      C15     O3          -7.1(4)     .       .       .       .   no
 C14     N4      C15     C9           1.7(4)     .       .       .       .   no
 C16     N4      C15     C9         172.7(2)     .       .       .       .   no
 C17     N5      C18     C19        171.9(2)     .       .       .       .   no
 C17     N5      C22     C21       -172.7(2)     .       .       .       .   no
 C17     N5      C22     O5           6.4(4)     .       .       .       .   no
 C18     N5      C22     C21          9.4(4)     .       .       .       .   no
 C17     N5      C18     O4          -7.2(4)     .       .       .       .   no
 C22     N5      C18     O4         170.7(3)     .       .       .       .   no
 C18     N5      C22     O5        -171.5(3)     .       .       .       .   no
 C22     N5      C18     C19        -10.2(4)     .       .       .       .   no
 C18     N5      C17     C16         92.8(3)     .       .       .       .   no
 C22     N5      C17     C16        -85.3(3)     .       .       .       .   no
 C2      C1      C6      C5           2.8(4)     .       .       .       .   no
 C6      C1      C2      C3          -0.7(4)     .       .       .       .   no
 N2      C1      C6      N1           0.6(4)     .       .       .       .   no
 N2      C1      C2      C3         179.6(3)     .       .       .       .   no
 N2      C1      C6      C5        -177.4(3)     .       .       .       .   no
 C2      C1      C6      N1        -179.2(3)     .       .       .       .   no
 C1      C2      C3      C4          -2.2(5)     .       .       .       .   no
 C1      C2      C3      C7         177.1(3)     .       .       .       .   no
 C7      C3      C4      C8           4.6(5)     .       .       .       .   no
 C7      C3      C4      C5        -176.4(3)     .       .       .       .   no
 C2      C3      C4      C8        -176.2(3)     .       .       .       .   no
 C2      C3      C4      C5           2.9(5)     .       .       .       .   no
 C8      C4      C5      C6         178.4(3)     .       .       .       .   no
 C3      C4      C5      C6          -0.7(5)     .       .       .       .   no
 C4      C5      C6      N1         179.8(3)     .       .       .       .   no
 C4      C5      C6      C1          -2.2(5)     .       .       .       .   no
 C10     C9      C15     O3        -175.0(2)     .       .       .       .   no
 C15     C9      C10     N3          -5.9(4)     .       .       .       .   no
 C10     C9      C15     N4           5.1(3)     .       .       .       .   no
 C15     C9      C10     N2         172.3(2)     .       .       .       .   no
 N1      C9      C15     O3           2.0(4)     .       .       .       .   no
 N1      C9      C15     N4        -177.9(2)     .       .       .       .   no
 N1      C9      C10     N2          -4.5(4)     .       .       .       .   no
 N1      C9      C10     N3         177.4(3)     .       .       .       .   no
 N2      C11     C12     O1         -71.1(4)     .       .       .       .   no
 N4      C16     C17     N5         -68.3(3)     .       .       .       .   no
 O4      C18     C19     C20       -146.5(3)     .       .       .       .   no
 O4      C18     C19     C23        -24.2(4)     .       .       .       .   no
 O4      C18     C19     C25         94.2(4)     .       .       .       .   no
 N5      C18     C19     C20         34.5(4)     .       .       .       .   no
 N5      C18     C19     C23        156.8(3)     .       .       .       .   no
 N5      C18     C19     C25        -84.8(3)     .       .       .       .   no
 C23     C19     C20     C21       -179.9(3)     .       .       .       .   no
 C25     C19     C20     C21         59.3(4)     .       .       .       .   no
 C18     C19     C20     C21        -60.1(3)     .       .       .       .   no
 C23     C19     C25     C26       -176.4(3)     .       .       .       .   no
 C18     C19     C25     C26         65.6(3)     .       .       .       .   no
 C20     C19     C25     C26        -53.5(4)     .       .       .       .   no
 C19     C20     C21     C24        179.4(3)     .       .       .       .   no
 C19     C20     C21     C27        -59.8(3)     .       .       .       .   no
 C19     C20     C21     C22         59.3(3)     .       .       .       .   no
 C20     C21     C22     O5         147.9(3)     .       .       .       .   no
 C20     C21     C22     N5         -33.0(4)     .       .       .       .   no
 C20     C21     C27     C26         54.6(4)     .       .       .       .   no
 C22     C21     C27     C26        -64.6(4)     .       .       .       .   no
 C24     C21     C27     C26        175.6(3)     .       .       .       .   no
 C24     C21     C22     O5          27.3(4)     .       .       .       .   no
 C24     C21     C22     N5        -153.6(3)     .       .       .       .   no
 C27     C21     C22     O5         -92.8(4)     .       .       .       .   no
 C27     C21     C22     N5          86.3(3)     .       .       .       .   no
 C19     C25     C26     C27         46.7(4)     .       .       .       .   no
 C19     C25     C26     C28        165.7(3)     .       .       .       .   no
 C19     C25     C26     C29        -75.4(4)     .       .       .       .   no
 C25     C26     C27     C21        -47.1(4)     .       .       .       .   no
 C28     C26     C27     C21       -166.0(3)     .       .       .       .   no
 C29     C26     C27     C21         80.7(4)     .       .       .       .   no
 C25     C26     C29     O6         154.3(4)     .       .       .       .   no
 C25     C26     C29     O7         -29.5(4)     .       .       .       .   no
 C27     C26     C29     O6          30.8(5)     .       .       .       .   no
 C27     C26     C29     O7        -153.0(3)     .       .       .       .   no
 C28     C26     C29     O6         -85.0(4)     .       .       .       .   no
 C28     C26     C29     O7          91.2(4)     .       .       .       .   no
 
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
 O1      N2         3.010(3)                     .       .                   no
 O1      C1         3.376(4)                     .       .                   no
 O1      C2         3.107(4)                     .       .                   no
 O2      C29        3.341(5)                     .     1_455                 no
 O2      O6         3.198(4)                     .     1_455                 no
 O2      O7         2.727(4)                     .     1_455                 no
 O3      C17        3.066(4)                     .       .                   no
 O3      C2         3.270(4)                     .     3_556                 no
 O3      N1         2.763(3)                     .       .                   no
 O4      C12        3.211(4)                     .     1_655                 no
 O4      C16        3.358(4)                     .       .                   no
 O4      C15        2.988(3)                     .       .                   no
 O4      C14        3.249(4)                     .       .                   no
 O4      C9         3.369(3)                     .       .                   no
 O4      N4         2.930(3)                     .       .                   no
 O5      O6         3.230(4)                     .       .                   no
 O5      C20        3.345(4)                     .     4_554                 no
 O5      C16        3.212(4)                     .       .                   no
 O6      C22        3.005(4)                     .       .                   no
 O6      N5         3.180(4)                     .       .                   no
 O6      C28        3.381(5)                     .     4_554                 no
 O6      O2         3.198(4)                     .     1_655                 no
 O6      O5         3.230(4)                     .       .                   no
 O7      C14        3.389(4)                     .     1_655                 no
 O7      C17        3.362(4)                     .       .                   no
 O7      C18        3.009(4)                     .       .                   no
 O7      O2         2.727(4)                     .     1_655                 no
 O7      N5         3.046(3)                     .       .                   no
 O1      H2           2.4900                     .       .                   no
 O2      H16A         2.3200                     .       .                   no
 O3      H11B         2.5100                     .     1_655                 no
 O3      H11A         2.6800                     .     3_556                 no
 O3      H16B         2.5000                     .       .                   no
 O3      H17A         2.5100                     .       .                   no
 O3      H5           2.5300                     .     3_656                 no
 O4      H23A         2.5500                     .       .                   no
 O4      H23B         2.8100                     .       .                   no
 O4      H12B         2.4600                     .     1_655                 no
 O4      H17A         2.3700                     .       .                   no
 O5      H24C         2.5900                     .       .                   no
 O5      H27B         2.8300                     .     4_554                 no
 O5      H20B         2.4000                     .     4_554                 no
 O5      H16A         2.7400                     .       .                   no
 O5      H17B         2.4000                     .       .                   no
 O5      H24B         2.8500                     .       .                   no
 O6      H28B         2.4100                     .     4_554                 no
 O6      H24B         2.6900                     .     1_655                 no
 O6      H27A         2.3500                     .       .                   no
 O6      H28C         2.8800                     .       .                   no
 O7      H20A         2.6600                     .     1_655                 no
 O7      H25B         2.4600                     .       .                   no
 N1      O3         2.763(3)                     .       .                   no
 N1      N2         2.805(3)                     .       .                   no
 N1      N2         3.248(3)                     .     3_556                 no
 N1      C10        3.336(4)                     .     3_556                 no
 N2      O1         3.010(3)                     .       .                   no
 N2      N1         2.805(3)                     .       .                   no
 N2      N1         3.248(3)                     .     3_556                 no
 N3      C12        3.243(4)                     .       .                   no
 N4      N5         3.044(3)                     .       .                   no
 N4      C18        3.267(3)                     .       .                   no
 N4      O4         2.930(3)                     .       .                   no
 N5      N4         3.044(3)                     .       .                   no
 N5      C14        3.418(4)                     .       .                   no
 N5      O6         3.180(4)                     .       .                   no
 N5      O7         3.046(3)                     .       .                   no
 N5      C29        2.814(5)                     .       .                   no
 N5      C26        3.193(4)                     .       .                   no
 N3      H12A         2.7700                     .       .                   no
 N3      H11B         2.4400                     .       .                   no
 N5      H20A         2.9000                     .       .                   no
 C1      O1         3.376(4)                     .       .                   no
 C1      C9         3.359(3)                     .     3_556                 no
 C1      C15        3.270(4)                     .     3_556                 no
 C2      O1         3.107(4)                     .       .                   no
 C2      C15        3.331(4)                     .     3_556                 no
 C2      O3         3.270(4)                     .     3_556                 no
 C2      C13        3.509(6)                     .     3_557                 no
 C3      C16        3.568(5)                     .     3_556                 no
 C5      C14        3.531(5)                     .     3_556                 no
 C6      C9         3.436(4)                     .     3_556                 no
 C6      C10        3.387(3)                     .     3_556                 no
 C9      O4         3.369(3)                     .       .                   no
 C9      C1         3.359(3)                     .     3_556                 no
 C9      C6         3.436(4)                     .     3_556                 no
 C10     C6         3.387(3)                     .     3_556                 no
 C10     N1         3.336(4)                     .     3_556                 no
 C12     O4         3.211(4)                     .     1_455                 no
 C12     N3         3.243(4)                     .       .                   no
 C13     C2         3.509(6)                     .     3_557                 no
 C14     N5         3.418(4)                     .       .                   no
 C14     C18        3.412(4)                     .       .                   no
 C14     O7         3.389(4)                     .     1_455                 no
 C14     O4         3.249(4)                     .       .                   no
 C14     C5         3.531(5)                     .     3_556                 no
 C15     C2         3.331(4)                     .     3_556                 no
 C15     O4         2.988(3)                     .       .                   no
 C15     C1         3.270(4)                     .     3_556                 no
 C16     O5         3.212(4)                     .       .                   no
 C16     O4         3.358(4)                     .       .                   no
 C16     C3         3.568(5)                     .     3_556                 no
 C17     O3         3.066(4)                     .       .                   no
 C17     O7         3.362(4)                     .       .                   no
 C17     C29        3.419(5)                     .       .                   no
 C18     C14        3.412(4)                     .       .                   no
 C18     C27        3.541(4)                     .       .                   no
 C18     C29        3.125(5)                     .       .                   no
 C18     N4         3.267(3)                     .       .                   no
 C18     O7         3.009(4)                     .       .                   no
 C20     O5         3.345(4)                     .     4_555                 no
 C22     C29        2.968(5)                     .       .                   no
 C22     O6         3.005(4)                     .       .                   no
 C22     C25        3.520(5)                     .       .                   no
 C25     C22        3.520(5)                     .       .                   no
 C26     N5         3.193(4)                     .       .                   no
 C27     C18        3.541(4)                     .       .                   no
 C28     O6         3.381(5)                     .     4_555                 no
 C29     C22        2.968(5)                     .       .                   no
 C29     C17        3.419(5)                     .       .                   no
 C29     C18        3.125(5)                     .       .                   no
 C29     O2         3.341(5)                     .     1_655                 no
 C29     N5         2.814(5)                     .       .                   no
 C2      H11A         2.6100                     .       .                   no
 C2      H13B         2.9700                     .     3_557                 no
 C3      H13B         3.0400                     .     3_557                 no
 C3      H16B         3.0100                     .     3_556                 no
 C7      H8B          2.8600                     .       .                   no
 C7      H16B         2.9800                     .     3_556                 no
 C7      H8A          2.9200                     .       .                   no
 C8      H7C          2.4500                     .       .                   no
 C10     H12A         3.0300                     .       .                   no
 C11     H2           2.6400                     .       .                   no
 C15     H17A         2.7400                     .       .                   no
 C16     H24A         3.0800                     .     4_554                 no
 C18     H7O         3.08(5)                     .       .                   no
 C22     H16A         2.9700                     .       .                   no
 C25     H7O         2.60(5)                     .       .                   no
 C29     H20A         2.8100                     .     1_655                 no
 H2      O1           2.4900                     .       .                   no
 H2      C11          2.6400                     .       .                   no
 H2      H11A         2.1300                     .       .                   no
 H5      H8C          2.3200                     .       .                   no
 H5      O3           2.5300                     .     3_656                 no
 H7A     H16B         2.3000                     .     3_556                 no
 H7C     C8           2.4500                     .       .                   no
 H7C     H8A          2.3200                     .       .                   no
 H7C     H8B          2.2000                     .       .                   no
 H7O     C18         3.08(5)                     .       .                   no
 H7O     C25         2.60(5)                     .       .                   no
 H7O     H25B         1.9400                     .       .                   no
 H8A     C7           2.9200                     .       .                   no
 H8A     H7C          2.3200                     .       .                   no
 H8B     C7           2.8600                     .       .                   no
 H8B     H7C          2.2000                     .       .                   no
 H8C     H5           2.3200                     .       .                   no
 H11A    C2           2.6100                     .       .                   no
 H11A    H2           2.1300                     .       .                   no
 H11A    O3           2.6800                     .     3_556                 no
 H11B    O3           2.5100                     .     1_455                 no
 H11B    N3           2.4400                     .       .                   no
 H12A    N3           2.7700                     .       .                   no
 H12A    C10          3.0300                     .       .                   no
 H12A    H13B         2.3800                     .       .                   no
 H12B    O4           2.4600                     .     1_455                 no
 H12B    H13A         2.3500                     .       .                   no
 H13A    H12B         2.3500                     .       .                   no
 H13B    H12A         2.3800                     .       .                   no
 H13B    C2           2.9700                     .     3_557                 no
 H13B    C3           3.0400                     .     3_557                 no
 H16A    O2           2.3200                     .       .                   no
 H16A    O5           2.7400                     .       .                   no
 H16A    C22          2.9700                     .       .                   no
 H16A    H24A         2.5400                     .     4_554                 no
 H16B    O3           2.5000                     .       .                   no
 H16B    C3           3.0100                     .     3_556                 no
 H16B    C7           2.9800                     .     3_556                 no
 H16B    H7A          2.3000                     .     3_556                 no
 H17A    O3           2.5100                     .       .                   no
 H17A    O4           2.3700                     .       .                   no
 H17A    C15          2.7400                     .       .                   no
 H17B    O5           2.4000                     .       .                   no
 H17B    H27B         2.5500                     .     4_554                 no
 H20A    O7           2.6600                     .     1_455                 no
 H20A    N5           2.9000                     .       .                   no
 H20A    C29          2.8100                     .     1_455                 no
 H20A    H23B         2.5500                     .       .                   no
 H20A    H24B         2.4800                     .       .                   no
 H20B    H23C         2.5500                     .       .                   no
 H20B    H24A         2.4900                     .       .                   no
 H20B    H25A         2.5700                     .       .                   no
 H20B    H27B         2.5500                     .       .                   no
 H20B    O5           2.4000                     .     4_555                 no
 H23A    O4           2.5500                     .       .                   no
 H23A    H25B         2.4900                     .       .                   no
 H23B    O4           2.8100                     .       .                   no
 H23B    H20A         2.5500                     .       .                   no
 H23C    H20B         2.5500                     .       .                   no
 H23C    H25A         2.4500                     .       .                   no
 H24A    H20B         2.4900                     .       .                   no
 H24A    H27B         2.4600                     .       .                   no
 H24A    C16          3.0800                     .     4_555                 no
 H24A    H16A         2.5400                     .     4_555                 no
 H24B    O5           2.8500                     .       .                   no
 H24B    O6           2.6900                     .     1_455                 no
 H24B    H20A         2.4800                     .       .                   no
 H24C    O5           2.5900                     .       .                   no
 H24C    H27A         2.5100                     .       .                   no
 H25A    H20B         2.5700                     .       .                   no
 H25A    H23C         2.4500                     .       .                   no
 H25A    H28B         2.3600                     .       .                   no
 H25B    O7           2.4600                     .       .                   no
 H25B    H7O          1.9400                     .       .                   no
 H25B    H23A         2.4900                     .       .                   no
 H25B    H28A         2.5900                     .       .                   no
 H27A    O6           2.3500                     .       .                   no
 H27A    H24C         2.5100                     .       .                   no
 H27A    H28C         2.5900                     .       .                   no
 H27B    H20B         2.5500                     .       .                   no
 H27B    H24A         2.4600                     .       .                   no
 H27B    H28B         2.3700                     .       .                   no
 H27B    O5           2.8300                     .     4_555                 no
 H27B    H17B         2.5500                     .     4_555                 no
 H28A    H25B         2.5900                     .       .                   no
 H28B    H25A         2.3600                     .       .                   no
 H28B    H27B         2.3700                     .       .                   no
 H28B    O6           2.4100                     .     4_555                 no
 H28C    O6           2.8800                     .       .                   no
 H28C    H27A         2.5900                     .       .                   no
 
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
_geom_hbond_publ_flag

C2      H2      O1          0.9500     2.4900   3.107(4)     123.00     .   yes
C5      H5      O3          0.9500     2.5300   3.445(4)     161.00   3_656 yes
C11     H11B    O3          0.9900     2.5100   3.432(4)     155.00   1_455 yes
C12     H12B    O4          0.9900     2.4600   3.211(4)     133.00   1_455 yes
C16     H16A    O2          0.9900     2.3200   2.717(4)     103.00     .   yes
C17     H17A    O3          0.9900     2.5100   3.066(4)     115.00     .   yes
C20     H20B    O5          0.9900     2.4000   3.345(4)     159.00   4_555 yes
C25     H25B    O7          0.9900     2.4600   2.815(4)     100.00     .   yes
C27     H27A    O6          0.9900     2.3500   2.772(5)     105.00     .   yes
C28     H28B    O6          0.9800     2.4100   3.381(5)     173.00   4_555 yes
 

#===END

