# CIF-file generated for Schmaderer HS 304
 
#==============================================================================
data_global
#==============================================================================
 
# 0. AUDIT DETAILS
 
_audit_creation_date                 'Jul 22 13:23:28 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 isotropically.
;
 
# 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_h127
 
#===============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
;
;
_chemical_name_common                ?
_chemical_melting_point              ?
_chemical_formula_moiety
'C28 H35 N8 O5, C H4 O, Cl'
# 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 H39 Cl N8 O6'
_chemical_formula_iupac              ?
_chemical_formula_weight                631.13
_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'
Cl  Cl    0.3639    0.7018
 '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 2yn'
_symmetry_space_group_name_H-M       'P 21/n'
_symmetry_Int_Tables_number                 14
 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
   1 x,y,z
   2 1/2-x,1/2+y,1/2-z
   3 -x,-y,-z
   4 1/2+x,1/2-y,1/2+z
 
_cell_length_a                          12.4965(2)
_cell_length_b                          13.0048(2)
_cell_length_c                          18.7848(3)
_cell_angle_alpha                               90
_cell_angle_beta                      106.6480(17)
_cell_angle_gamma                               90
_cell_volume                            2924.84(8)
_cell_formula_units_Z                    4
_cell_measurement_temperature          123
_cell_measurement_reflns_used   6541
_cell_measurement_theta_min     2.4488
_cell_measurement_theta_max     66.3576
_cell_special_details
;
;
 
_exptl_crystal_description          'plate'
_exptl_crystal_colour               'yellow'
 
_exptl_crystal_size_max                  0.190
_exptl_crystal_size_mid                  0.090
_exptl_crystal_size_min                  0.030
_exptl_crystal_size_rad              ?
_exptl_crystal_density_meas          ?
_exptl_crystal_density_diffrn            1.433
_exptl_crystal_density_method       'Not Measured'
_exptl_crystal_F_000                      1336
_exptl_absorpt_coefficient_mu            1.652
_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 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min                   0.85583
_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  -86.00  -33.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -11.6137  -45.0000  150.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
  2 omega   12.00   53.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.6137  -98.0000  240.0000    0.0000    0.0000 41

#__ type_ start__ end____ width___ exp.time_
  3 omega  -14.00   33.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.6137   45.0000    0.0000    0.0000    0.0000 47

#__ type_ start__ end____ width___ exp.time_
  4 omega  -83.00  -36.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -11.6137  -45.0000   30.0000    0.0000    0.0000 47

#__ type_ start__ end____ width___ exp.time_
  5 omega -111.00  -57.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000   98.0000  299.0000    0.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
  6 omega -115.00  -61.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000  109.0000  210.0000    0.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
  7 omega -173.00 -100.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000  -98.0000   12.0000    0.0000    0.0000 73

#__ type_ start__ end____ width___ exp.time_
  8 omega -165.00  -62.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000  -45.0000   49.0000    0.0000    0.0000 103

#__ type_ start__ end____ width___ exp.time_
  9 omega -124.00  -15.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000   77.0000  120.0000    0.0000    0.0000 109

#__ type_ start__ end____ width___ exp.time_
 10 omega   66.00  151.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000   45.0000  300.0000    0.0000    0.0000 85

#__ type_ start__ end____ width___ exp.time_
 11 omega   72.00  119.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000  -45.0000  229.0000    0.0000    0.0000 47

#__ type_ start__ end____ width___ exp.time_
 12 omega   68.00  121.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000  -45.0000  120.0000    0.0000    0.0000 53

;
_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                12699
_diffrn_reflns_av_R_equivalents       0.0277
_diffrn_reflns_av_sigmaI/netI         0.0333
_diffrn_reflns_limit_h_min             -14
_diffrn_reflns_limit_h_max              14
_diffrn_reflns_limit_k_min             -15
_diffrn_reflns_limit_k_max              15
_diffrn_reflns_limit_l_min             -22
_diffrn_reflns_limit_l_max              19
_diffrn_reflns_theta_min              3.80
_diffrn_reflns_theta_max             66.47
_diffrn_reflns_theta_full            66.47
_diffrn_measured_fraction_theta_max  0.969
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_reduction_process
;
;
 
# number of unique reflections
_reflns_number_total                    4997
# number of observed reflections (> n sig(I))
_reflns_number_gt                       3945
_reflns_threshold_expression         I>2σ(I)
 
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
;
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 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)+(0.1013P)²+2.3883P] 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                  4997
_refine_ls_number_parameters               414
_refine_ls_number_restraints                 0
_refine_ls_number_constraints        ?
_refine_ls_R_factor_all                 0.0733
_refine_ls_R_factor_gt                  0.0586
_refine_ls_wR_factor_ref                0.1742
_refine_ls_wR_factor_gt                 0.1651
_refine_ls_goodness_of_fit_ref           1.038
_refine_ls_restrained_S_all              1.038
_refine_ls_shift/su_max                  0.001
_refine_ls_shift/su_mean                 0.000
_refine_diff_density_max                 0.617
_refine_diff_density_min                -0.679
_refine_diff_density_rms                 0.068
 
#===============================================================================
 
# 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 0.2489(2) -0.29139(19) 0.54443(13) 1.000 0.0499(8) . .
O2 O Uani 0.3920(2) -0.57215(16) 0.46198(12) 1.000 0.0410(7) . .
O3 O Uani 0.52564(16) -0.22453(15) 0.39679(10) 1.000 0.0306(6) . .
O4 O Uani 0.35747(18) 0.00281(17) 0.21756(12) 1.000 0.0415(7) . .
O5 O Uani 0.60292(18) 0.00810(15) 0.43257(11) 1.000 0.0345(6) . .
N1 N Uani 0.3198(2) -0.43235(19) 0.50303(13) 1.000 0.0351(8) . .
N2 N Uani 0.2699(2) -0.27843(18) 0.42906(14) 1.000 0.0337(7) . .
N3 N Uani 0.3910(2) -0.46838(18) 0.33317(13) 1.000 0.0308(7) . .
N4 N Uani 0.28831(19) -0.27552(17) 0.31082(13) 1.000 0.0296(7) . .
N5 N Uani 0.44299(19) -0.10964(17) 0.30735(12) 1.000 0.0278(7) . .
N6 N Uani 0.5558(2) 0.14624(18) 0.35543(14) 1.000 0.0314(8) . .
N7 N Uani 0.4868(2) 0.1692(2) 0.45694(16) 1.000 0.0406(9) . .
N8 N Uani 0.4782(2) 0.2995(2) 0.37271(18) 1.000 0.0401(9) . .
C1 C Uani 0.2776(3) -0.3297(2) 0.49349(18) 1.000 0.0367(9) . .
C2 C Uani 0.3580(2) -0.4835(2) 0.45188(17) 1.000 0.0327(9) . .
C3 C Uani 0.3518(2) -0.4258(2) 0.38308(16) 1.000 0.0298(8) . .
C4 C Uani 0.3018(2) -0.3251(2) 0.37636(16) 1.000 0.0294(8) . .
C5 C Uani 0.3188(3) -0.4869(3) 0.57134(18) 1.000 0.0429(10) . .
C6 C Uani 0.3750(2) -0.4179(2) 0.26713(16) 1.000 0.0305(8) . .
C7 C Uani 0.3192(2) -0.3219(2) 0.25313(16) 1.000 0.0296(8) . .
C8 C Uani 0.4105(2) -0.4651(2) 0.21066(17) 1.000 0.0332(9) . .
C9 C Uani 0.3836(2) -0.4258(2) 0.13969(16) 1.000 0.0343(9) . .
C10 C Uani 0.3241(2) -0.3308(2) 0.12549(17) 1.000 0.0341(9) . .
C11 C Uani 0.2960(2) -0.2797(2) 0.18177(17) 1.000 0.0336(9) . .
C12 C Uani 0.4127(3) -0.4834(3) 0.07826(18) 1.000 0.0433(11) . .
C13 C Uani 0.2901(3) -0.2867(3) 0.04871(17) 1.000 0.0413(10) . .
C14 C Uani 0.2512(2) -0.1668(2) 0.30598(17) 1.000 0.0309(8) . .
C15 C Uani 0.3506(2) -0.0970(2) 0.34099(16) 1.000 0.0308(8) . .
C16 C Uani 0.5313(2) -0.1757(2) 0.34310(15) 1.000 0.0272(8) . .
C17 C Uani 0.6302(2) -0.1817(2) 0.31147(15) 1.000 0.0280(8) . .
C18 C Uani 0.5892(3) -0.1668(2) 0.22744(16) 1.000 0.0318(9) . .
C19 C Uani 0.5338(2) -0.0617(2) 0.20927(15) 1.000 0.0309(8) . .
C20 C Uani 0.4371(2) -0.0524(2) 0.24274(16) 1.000 0.0316(8) . .
C21 C Uani 0.6202(2) 0.0228(2) 0.24258(15) 1.000 0.0302(8) . .
C22 C Uani 0.6784(2) 0.0146(2) 0.32702(15) 1.000 0.0274(8) . .
C23 C Uani 0.7159(2) -0.0972(2) 0.34657(15) 1.000 0.0287(8) . .
C24 C Uani 0.6861(3) -0.2866(2) 0.33103(17) 1.000 0.0329(9) . .
C25 C Uani 0.4894(3) -0.0457(3) 0.12534(16) 1.000 0.0415(10) . .
C26 C Uani 0.7831(2) 0.0839(2) 0.34756(17) 1.000 0.0334(8) . .
C27 C Uani 0.6086(2) 0.0529(2) 0.37696(15) 1.000 0.0286(8) . .
C28 C Uani 0.5056(2) 0.2063(2) 0.39695(17) 1.000 0.0333(9) . .
O6 O Uani 0.5369(4) -0.2787(4) 0.0161(3) 1.000 0.125(2) . .
C29 C Uani 0.4938(4) -0.2362(5) -0.0483(3) 1.000 0.0790(19) . .
Cl1 Cl Uani 0.57361(9) 0.30639(7) 0.23763(6) 1.000 0.0592(3) . .
H5A H Uiso 0.32970 -0.43740 0.61220 1.000 0.0510 calc R
H5B H Uiso 0.24680 -0.52170 0.56380 1.000 0.0510 calc R
H5C H Uiso 0.37900 -0.53780 0.58360 1.000 0.0510 calc R
H6N H Uiso 0.570(3) 0.175(3) 0.316(2) 1.000 0.0380 . .
H7N H Uiso 0.510(3) 0.102(3) 0.470(2) 1.000 0.0490 . .
H7O H Uiso 0.466(3) 0.203(3) 0.484(2) 1.000 0.0490 . .
H8 H Uiso 0.45440 -0.52590 0.22170 1.000 0.0400 calc R
H8N H Uiso 0.493(3) 0.321(3) 0.332(2) 1.000 0.0480 . .
H8O H Uiso 0.452(3) 0.338(3) 0.397(2) 1.000 0.0480 . .
H11 H Uiso 0.26010 -0.21470 0.17200 1.000 0.0400 calc R
H12A H Uiso 0.37590 -0.55070 0.07170 1.000 0.0520 calc R
H12B H Uiso 0.49380 -0.49290 0.09110 1.000 0.0520 calc R
H12C H Uiso 0.38730 -0.44410 0.03190 1.000 0.0520 calc R
H13A H Uiso 0.24160 -0.33560 0.01460 1.000 0.0500 calc R
H13B H Uiso 0.35690 -0.27360 0.03260 1.000 0.0500 calc R
H13C H Uiso 0.24970 -0.22210 0.04860 1.000 0.0500 calc R
H14A H Uiso 0.19350 -0.15820 0.33220 1.000 0.0370 calc R
H14B H Uiso 0.21790 -0.14760 0.25330 1.000 0.0370 calc R
H15A H Uiso 0.32540 -0.02450 0.33540 1.000 0.0370 calc R
H15B H Uiso 0.37850 -0.11220 0.39480 1.000 0.0370 calc R
H18A H Uiso 0.53500 -0.22150 0.20490 1.000 0.0380 calc R
H18B H Uiso 0.65300 -0.17190 0.20630 1.000 0.0380 calc R
H21A H Uiso 0.58230 0.09040 0.23260 1.000 0.0360 calc R
H21B H Uiso 0.67830 0.02160 0.21620 1.000 0.0360 calc R
H23A H Uiso 0.73620 -0.10490 0.40130 1.000 0.0340 calc R
H23B H Uiso 0.78430 -0.10950 0.33130 1.000 0.0340 calc R
H24A H Uiso 0.63230 -0.34100 0.30970 1.000 0.0400 calc R
H24B H Uiso 0.71190 -0.29440 0.38520 1.000 0.0400 calc R
H24C H Uiso 0.75000 -0.29160 0.31080 1.000 0.0400 calc R
H25A H Uiso 0.43410 -0.09900 0.10390 1.000 0.0500 calc R
H25B H Uiso 0.55140 -0.05010 0.10320 1.000 0.0500 calc R
H25C H Uiso 0.45430 0.02220 0.11520 1.000 0.0500 calc R
H26A H Uiso 0.76100 0.15540 0.33480 1.000 0.0400 calc R
H26B H Uiso 0.83460 0.06160 0.31990 1.000 0.0400 calc R
H26C H Uiso 0.82010 0.07860 0.40100 1.000 0.0400 calc R
H6 H Uiso 0.60640 -0.26980 0.02920 1.000 0.1500 calc R
H29A H Uiso 0.49660 -0.16130 -0.04290 1.000 0.0950 calc R
H29B H Uiso 0.41590 -0.25830 -0.06830 1.000 0.0950 calc R
H29C H Uiso 0.53620 -0.25710 -0.08240 1.000 0.0950 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      C1         1.220(4)                     .       .                   yes
 O2      C2         1.225(3)                     .       .                   yes
 O3      C16        1.211(3)                     .       .                   yes
 O4      C20        1.208(4)                     .       .                   yes
 O5      C27        1.216(3)                     .       .                   yes
 O6      C29        1.298(8)                     .       .                   yes
 O6      H6           0.8400                     .       .                   no
 N1      C2         1.363(4)                     .       .                   yes
 N1      C1         1.428(4)                     .       .                   yes
 N1      C5         1.469(4)                     .       .                   yes
 N2      C4         1.317(4)                     .       .                   yes
 N2      C1         1.361(4)                     .       .                   yes
 N3      C6         1.367(4)                     .       .                   yes
 N3      C3         1.300(4)                     .       .                   yes
 N4      C7         1.388(4)                     .       .                   yes
 N4      C4         1.357(4)                     .       .                   yes
 N4      C14        1.483(3)                     .       .                   yes
 N5      C16        1.408(4)                     .       .                   yes
 N5      C15        1.476(4)                     .       .                   yes
 N5      C20        1.408(4)                     .       .                   yes
 N6      C27        1.386(4)                     .       .                   yes
 N6      C28        1.376(4)                     .       .                   yes
 N7      C28        1.308(4)                     .       .                   yes
 N8      C28        1.306(4)                     .       .                   yes
 N6      H6N         0.89(4)                     .       .                   no
 N7      H7O         0.77(4)                     .       .                   no
 N7      H7N         0.93(4)                     .       .                   no
 N8      H8N         0.88(4)                     .       .                   no
 N8      H8O         0.81(4)                     .       .                   no
 C2      C3         1.477(4)                     .       .                   no
 C3      C4         1.441(4)                     .       .                   no
 C6      C7         1.417(4)                     .       .                   no
 C6      C8         1.403(4)                     .       .                   no
 C7      C11        1.400(4)                     .       .                   no
 C8      C9         1.377(4)                     .       .                   no
 C9      C10        1.427(4)                     .       .                   no
 C9      C12        1.505(5)                     .       .                   no
 C10     C11        1.377(4)                     .       .                   no
 C10     C13        1.496(4)                     .       .                   no
 C14     C15        1.527(4)                     .       .                   no
 C16     C17        1.519(4)                     .       .                   no
 C17     C23        1.544(4)                     .       .                   no
 C17     C18        1.526(4)                     .       .                   no
 C17     C24        1.529(4)                     .       .                   no
 C18     C19        1.526(4)                     .       .                   no
 C19     C20        1.518(4)                     .       .                   no
 C19     C21        1.542(4)                     .       .                   no
 C19     C25        1.528(4)                     .       .                   no
 C21     C22        1.548(4)                     .       .                   no
 C22     C23        1.539(4)                     .       .                   no
 C22     C26        1.544(4)                     .       .                   no
 C22     C27        1.536(4)                     .       .                   no
 C5      H5C          0.9800                     .       .                   no
 C5      H5A          0.9800                     .       .                   no
 C5      H5B          0.9800                     .       .                   no
 C8      H8           0.9500                     .       .                   no
 C11     H11          0.9500                     .       .                   no
 C12     H12C         0.9800                     .       .                   no
 C12     H12A         0.9800                     .       .                   no
 C12     H12B         0.9800                     .       .                   no
 C13     H13C         0.9800                     .       .                   no
 C13     H13A         0.9800                     .       .                   no
 C13     H13B         0.9800                     .       .                   no
 C14     H14A         0.9900                     .       .                   no
 C14     H14B         0.9900                     .       .                   no
 C15     H15B         0.9900                     .       .                   no
 C15     H15A         0.9900                     .       .                   no
 C18     H18B         0.9900                     .       .                   no
 C18     H18A         0.9900                     .       .                   no
 C21     H21B         0.9900                     .       .                   no
 C21     H21A         0.9900                     .       .                   no
 C23     H23A         0.9900                     .       .                   no
 C23     H23B         0.9900                     .       .                   no
 C24     H24B         0.9800                     .       .                   no
 C24     H24A         0.9800                     .       .                   no
 C24     H24C         0.9800                     .       .                   no
 C25     H25B         0.9800                     .       .                   no
 C25     H25C         0.9800                     .       .                   no
 C25     H25A         0.9800                     .       .                   no
 C26     H26C         0.9800                     .       .                   no
 C26     H26A         0.9800                     .       .                   no
 C26     H26B         0.9800                     .       .                   no
 C29     H29A         0.9800                     .       .                   no
 C29     H29B         0.9800                     .       .                   no
 C29     H29C         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
 C29     O6      H6           109.00             .       .       .           no
 C1      N1      C2         124.0(2)             .       .       .           yes
 C2      N1      C5         118.2(3)             .       .       .           yes
 C1      N1      C5         117.8(3)             .       .       .           yes
 C1      N2      C4         118.9(2)             .       .       .           yes
 C3      N3      C6         117.6(2)             .       .       .           yes
 C4      N4      C14        117.7(2)             .       .       .           yes
 C7      N4      C14        121.2(2)             .       .       .           yes
 C4      N4      C7         120.8(2)             .       .       .           yes
 C15     N5      C16        117.8(2)             .       .       .           yes
 C16     N5      C20        125.0(2)             .       .       .           yes
 C15     N5      C20        117.2(2)             .       .       .           yes
 C27     N6      C28        126.0(2)             .       .       .           yes
 C27     N6      H6N          115(2)             .       .       .           no
 C28     N6      H6N          118(2)             .       .       .           no
 H7N     N7      H7O          120(4)             .       .       .           no
 C28     N7      H7N          117(2)             .       .       .           no
 C28     N7      H7O          122(3)             .       .       .           no
 C28     N8      H8N          120(3)             .       .       .           no
 C28     N8      H8O          119(3)             .       .       .           no
 H8N     N8      H8O          121(4)             .       .       .           no
 N1      C1      N2         120.0(3)             .       .       .           yes
 O1      C1      N1         117.7(3)             .       .       .           yes
 O1      C1      N2         122.4(3)             .       .       .           yes
 N1      C2      C3         115.3(2)             .       .       .           yes
 O2      C2      N1         121.8(3)             .       .       .           yes
 O2      C2      C3         122.9(3)             .       .       .           yes
 C2      C3      C4         116.8(2)             .       .       .           no
 N3      C3      C4         124.6(3)             .       .       .           yes
 N3      C3      C2         118.6(2)             .       .       .           yes
 N2      C4      C3         124.8(3)             .       .       .           yes
 N4      C4      C3         116.7(2)             .       .       .           yes
 N2      C4      N4         118.5(2)             .       .       .           yes
 N3      C6      C8         118.7(2)             .       .       .           yes
 C7      C6      C8         119.4(3)             .       .       .           no
 N3      C6      C7         121.9(3)             .       .       .           yes
 N4      C7      C6         118.0(2)             .       .       .           yes
 N4      C7      C11        123.3(2)             .       .       .           yes
 C6      C7      C11        118.6(2)             .       .       .           no
 C6      C8      C9         121.8(2)             .       .       .           no
 C8      C9      C10        118.2(3)             .       .       .           no
 C8      C9      C12        120.8(3)             .       .       .           no
 C10     C9      C12        121.0(3)             .       .       .           no
 C9      C10     C13        120.1(3)             .       .       .           no
 C11     C10     C13        119.4(3)             .       .       .           no
 C9      C10     C11        120.5(3)             .       .       .           no
 C7      C11     C10        121.2(2)             .       .       .           no
 N4      C14     C15        109.8(2)             .       .       .           yes
 N5      C15     C14        112.9(2)             .       .       .           yes
 O3      C16     N5         119.5(2)             .       .       .           yes
 O3      C16     C17        123.2(2)             .       .       .           yes
 N5      C16     C17        117.3(2)             .       .       .           yes
 C23     C17     C24        108.6(2)             .       .       .           no
 C16     C17     C23        109.8(2)             .       .       .           no
 C16     C17     C24        108.6(2)             .       .       .           no
 C18     C17     C23        109.7(2)             .       .       .           no
 C18     C17     C24        110.9(2)             .       .       .           no
 C16     C17     C18        109.2(2)             .       .       .           no
 C17     C18     C19        110.0(2)             .       .       .           no
 C18     C19     C21        109.1(2)             .       .       .           no
 C20     C19     C21        108.8(2)             .       .       .           no
 C20     C19     C25        108.6(2)             .       .       .           no
 C21     C19     C25        109.1(2)             .       .       .           no
 C18     C19     C20        110.0(2)             .       .       .           no
 C18     C19     C25        111.1(2)             .       .       .           no
 O4      C20     N5         119.1(3)             .       .       .           yes
 O4      C20     C19        123.3(3)             .       .       .           yes
 N5      C20     C19        117.6(2)             .       .       .           yes
 C19     C21     C22        115.8(2)             .       .       .           no
 C21     C22     C26        109.4(2)             .       .       .           no
 C21     C22     C27        114.9(2)             .       .       .           no
 C23     C22     C26        108.3(2)             .       .       .           no
 C23     C22     C27        110.4(2)             .       .       .           no
 C26     C22     C27        104.3(2)             .       .       .           no
 C21     C22     C23        109.3(2)             .       .       .           no
 C17     C23     C22        116.3(2)             .       .       .           no
 N6      C27     C22        114.4(2)             .       .       .           yes
 O5      C27     N6         122.0(3)             .       .       .           yes
 O5      C27     C22        123.6(2)             .       .       .           yes
 N6      C28     N8         116.5(3)             .       .       .           yes
 N7      C28     N8         123.3(3)             .       .       .           yes
 N6      C28     N7         120.2(2)             .       .       .           yes
 N1      C5      H5A          109.00             .       .       .           no
 N1      C5      H5B          109.00             .       .       .           no
 H5A     C5      H5B          109.00             .       .       .           no
 H5A     C5      H5C          110.00             .       .       .           no
 H5B     C5      H5C          109.00             .       .       .           no
 N1      C5      H5C          109.00             .       .       .           no
 C9      C8      H8           119.00             .       .       .           no
 C6      C8      H8           119.00             .       .       .           no
 C7      C11     H11          119.00             .       .       .           no
 C10     C11     H11          119.00             .       .       .           no
 C9      C12     H12A         109.00             .       .       .           no
 C9      C12     H12B         110.00             .       .       .           no
 H12A    C12     H12B         109.00             .       .       .           no
 H12A    C12     H12C         109.00             .       .       .           no
 H12B    C12     H12C         109.00             .       .       .           no
 C9      C12     H12C         109.00             .       .       .           no
 C10     C13     H13B         109.00             .       .       .           no
 C10     C13     H13C         110.00             .       .       .           no
 C10     C13     H13A         109.00             .       .       .           no
 H13A    C13     H13C         109.00             .       .       .           no
 H13B    C13     H13C         110.00             .       .       .           no
 H13A    C13     H13B         109.00             .       .       .           no
 N4      C14     H14A         110.00             .       .       .           no
 N4      C14     H14B         110.00             .       .       .           no
 C15     C14     H14B         110.00             .       .       .           no
 H14A    C14     H14B         108.00             .       .       .           no
 C15     C14     H14A         110.00             .       .       .           no
 N5      C15     H15B         109.00             .       .       .           no
 C14     C15     H15A         109.00             .       .       .           no
 C14     C15     H15B         109.00             .       .       .           no
 H15A    C15     H15B         108.00             .       .       .           no
 N5      C15     H15A         109.00             .       .       .           no
 C17     C18     H18A         110.00             .       .       .           no
 C17     C18     H18B         110.00             .       .       .           no
 C19     C18     H18B         110.00             .       .       .           no
 H18A    C18     H18B         108.00             .       .       .           no
 C19     C18     H18A         110.00             .       .       .           no
 C19     C21     H21B         108.00             .       .       .           no
 C22     C21     H21A         108.00             .       .       .           no
 C19     C21     H21A         108.00             .       .       .           no
 H21A    C21     H21B         107.00             .       .       .           no
 C22     C21     H21B         108.00             .       .       .           no
 C17     C23     H23A         108.00             .       .       .           no
 C22     C23     H23A         108.00             .       .       .           no
 C22     C23     H23B         108.00             .       .       .           no
 H23A    C23     H23B         107.00             .       .       .           no
 C17     C23     H23B         108.00             .       .       .           no
 C17     C24     H24B         109.00             .       .       .           no
 C17     C24     H24C         109.00             .       .       .           no
 C17     C24     H24A         109.00             .       .       .           no
 H24A    C24     H24C         109.00             .       .       .           no
 H24B    C24     H24C         109.00             .       .       .           no
 H24A    C24     H24B         109.00             .       .       .           no
 C19     C25     H25A         109.00             .       .       .           no
 C19     C25     H25B         109.00             .       .       .           no
 H25A    C25     H25B         110.00             .       .       .           no
 H25A    C25     H25C         109.00             .       .       .           no
 C19     C25     H25C         109.00             .       .       .           no
 H25B    C25     H25C         110.00             .       .       .           no
 C22     C26     H26B         109.00             .       .       .           no
 C22     C26     H26C         109.00             .       .       .           no
 C22     C26     H26A         109.00             .       .       .           no
 H26A    C26     H26C         110.00             .       .       .           no
 H26B    C26     H26C         109.00             .       .       .           no
 H26A    C26     H26B         109.00             .       .       .           no
 O6      C29     H29A         110.00             .       .       .           no
 O6      C29     H29B         109.00             .       .       .           no
 O6      C29     H29C         109.00             .       .       .           no
 H29A    C29     H29B         109.00             .       .       .           no
 H29A    C29     H29C         110.00             .       .       .           no
 H29B    C29     H29C         109.00             .       .       .           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
 C2      N1      C1      O1        -177.9(3)     .       .       .       .   no
 C5      N1      C1      O1           3.9(5)     .       .       .       .   no
 C2      N1      C1      N2           2.5(5)     .       .       .       .   no
 C5      N1      C1      N2        -175.7(3)     .       .       .       .   no
 C5      N1      C2      O2          -0.8(4)     .       .       .       .   no
 C1      N1      C2      C3          -0.9(4)     .       .       .       .   no
 C1      N1      C2      O2        -178.9(3)     .       .       .       .   no
 C5      N1      C2      C3         177.3(3)     .       .       .       .   no
 C4      N2      C1      O1        -179.5(3)     .       .       .       .   no
 C4      N2      C1      N1           0.0(5)     .       .       .       .   no
 C1      N2      C4      N4         176.5(3)     .       .       .       .   no
 C1      N2      C4      C3          -4.2(4)     .       .       .       .   no
 C3      N3      C6      C8        -176.2(3)     .       .       .       .   no
 C3      N3      C6      C7           0.8(4)     .       .       .       .   no
 C6      N3      C3      C4          -5.9(4)     .       .       .       .   no
 C6      N3      C3      C2         174.0(2)     .       .       .       .   no
 C14     N4      C4      C3        -172.1(2)     .       .       .       .   no
 C14     N4      C4      N2           7.3(4)     .       .       .       .   no
 C4      N4      C14     C15         80.3(3)     .       .       .       .   no
 C4      N4      C7      C6          -6.0(4)     .       .       .       .   no
 C14     N4      C7      C11        -14.1(4)     .       .       .       .   no
 C7      N4      C14     C15        -93.2(3)     .       .       .       .   no
 C7      N4      C4      N2        -179.1(3)     .       .       .       .   no
 C4      N4      C7      C11        172.6(3)     .       .       .       .   no
 C7      N4      C4      C3           1.5(4)     .       .       .       .   no
 C14     N4      C7      C6         167.3(2)     .       .       .       .   no
 C16     N5      C20     O4        -179.1(3)     .       .       .       .   no
 C16     N5      C15     C14        -96.4(3)     .       .       .       .   no
 C15     N5      C16     C17       -175.3(2)     .       .       .       .   no
 C20     N5      C16     C17          3.0(4)     .       .       .       .   no
 C16     N5      C20     C19         -0.6(4)     .       .       .       .   no
 C15     N5      C16     O3           4.7(4)     .       .       .       .   no
 C20     N5      C16     O3        -177.0(2)     .       .       .       .   no
 C15     N5      C20     C19        177.8(2)     .       .       .       .   no
 C15     N5      C20     O4          -0.8(4)     .       .       .       .   no
 C20     N5      C15     C14         85.1(3)     .       .       .       .   no
 C27     N6      C28     N8         168.1(3)     .       .       .       .   no
 C27     N6      C28     N7         -12.4(4)     .       .       .       .   no
 C28     N6      C27     C22       -167.5(3)     .       .       .       .   no
 C28     N6      C27     O5           9.7(4)     .       .       .       .   no
 N1      C2      C3      C4          -2.8(4)     .       .       .       .   no
 N1      C2      C3      N3         177.3(3)     .       .       .       .   no
 O2      C2      C3      C4         175.2(3)     .       .       .       .   no
 O2      C2      C3      N3          -4.7(4)     .       .       .       .   no
 N3      C3      C4      N2        -174.5(3)     .       .       .       .   no
 C2      C3      C4      N2           5.7(4)     .       .       .       .   no
 C2      C3      C4      N4        -175.1(2)     .       .       .       .   no
 N3      C3      C4      N4           4.9(4)     .       .       .       .   no
 C8      C6      C7      N4        -178.0(2)     .       .       .       .   no
 N3      C6      C7      C11       -173.7(3)     .       .       .       .   no
 N3      C6      C8      C9         170.9(3)     .       .       .       .   no
 N3      C6      C7      N4           5.0(4)     .       .       .       .   no
 C8      C6      C7      C11          3.3(4)     .       .       .       .   no
 C7      C6      C8      C9          -6.2(4)     .       .       .       .   no
 C6      C7      C11     C10          1.5(4)     .       .       .       .   no
 N4      C7      C11     C10       -177.2(3)     .       .       .       .   no
 C6      C8      C9      C10          4.1(4)     .       .       .       .   no
 C6      C8      C9      C12       -173.8(3)     .       .       .       .   no
 C12     C9      C10     C11        178.7(3)     .       .       .       .   no
 C8      C9      C10     C13       -178.2(3)     .       .       .       .   no
 C8      C9      C10     C11          0.8(4)     .       .       .       .   no
 C12     C9      C10     C13         -0.3(4)     .       .       .       .   no
 C9      C10     C11     C7          -3.6(4)     .       .       .       .   no
 C13     C10     C11     C7         175.4(3)     .       .       .       .   no
 N4      C14     C15     N5          56.3(3)     .       .       .       .   no
 O3      C16     C17     C23        -92.3(3)     .       .       .       .   no
 O3      C16     C17     C18        147.4(3)     .       .       .       .   no
 N5      C16     C17     C24       -153.7(2)     .       .       .       .   no
 N5      C16     C17     C18        -32.6(3)     .       .       .       .   no
 O3      C16     C17     C24         26.4(4)     .       .       .       .   no
 N5      C16     C17     C23         87.7(3)     .       .       .       .   no
 C23     C17     C18     C19        -60.0(3)     .       .       .       .   no
 C24     C17     C18     C19       -180.0(3)     .       .       .       .   no
 C16     C17     C18     C19         60.4(3)     .       .       .       .   no
 C24     C17     C23     C22        174.6(2)     .       .       .       .   no
 C18     C17     C23     C22         53.2(3)     .       .       .       .   no
 C16     C17     C23     C22        -66.8(3)     .       .       .       .   no
 C17     C18     C19     C25       -178.7(3)     .       .       .       .   no
 C17     C18     C19     C20        -58.3(3)     .       .       .       .   no
 C17     C18     C19     C21         61.1(3)     .       .       .       .   no
 C18     C19     C20     N5          28.2(3)     .       .       .       .   no
 C18     C19     C20     O4        -153.4(3)     .       .       .       .   no
 C20     C19     C21     C22         64.7(3)     .       .       .       .   no
 C25     C19     C21     C22       -176.9(2)     .       .       .       .   no
 C21     C19     C20     O4          87.1(3)     .       .       .       .   no
 C21     C19     C20     N5         -91.3(3)     .       .       .       .   no
 C18     C19     C21     C22        -55.4(3)     .       .       .       .   no
 C25     C19     C20     O4         -31.5(4)     .       .       .       .   no
 C25     C19     C20     N5         150.0(3)     .       .       .       .   no
 C19     C21     C22     C26        164.3(2)     .       .       .       .   no
 C19     C21     C22     C27        -78.8(3)     .       .       .       .   no
 C19     C21     C22     C23         45.9(3)     .       .       .       .   no
 C21     C22     C23     C17        -44.8(3)     .       .       .       .   no
 C26     C22     C23     C17       -163.9(2)     .       .       .       .   no
 C23     C22     C27     N6        -169.8(2)     .       .       .       .   no
 C26     C22     C27     O5        -103.1(3)     .       .       .       .   no
 C26     C22     C27     N6          74.1(3)     .       .       .       .   no
 C27     C22     C23     C17         82.6(3)     .       .       .       .   no
 C21     C22     C27     O5         137.2(3)     .       .       .       .   no
 C21     C22     C27     N6         -45.6(3)     .       .       .       .   no
 C23     C22     C27     O5          13.0(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
 Cl1     C28        3.582(3)                     .       .                   no
 Cl1     N6         3.093(3)                     .       .                   no
 Cl1     N8         3.099(3)                     .       .                   no
 Cl1     C29        3.532(6)                     .     3_655                 no
 Cl1     C8         3.557(3)                     .     1_565                 no
 Cl1     H8N         2.28(4)                     .       .                   no
 Cl1     H21A         2.8100                     .       .                   no
 Cl1     H8           2.6100                     .     1_565                 no
 Cl1     H23B         2.7100                     .     2_655                 no
 Cl1     H24C         2.9100                     .     2_655                 no
 Cl1     H6N         2.26(4)                     .       .                   no
 Cl1     H29C         2.9200                     .     3_655                 no
 O1      N6         3.229(4)                     .     3_656                 no
 O1      C28        3.149(4)                     .     3_656                 no
 O1      C29        3.185(6)                     .     4_445                 no
 O1      O6         2.706(6)                     .     4_445                 no
 O2      N3         2.768(3)                     .       .                   no
 O2      N8         2.792(4)                     .     1_545                 no
 O2      C2         3.163(4)                     .     3_646                 no
 O3      N7         2.887(3)                     .     3_656                 no
 O3      C3         3.364(3)                     .       .                   no
 O3      C7         3.399(3)                     .       .                   no
 O3      N4         3.017(3)                     .       .                   no
 O3      O5         3.188(3)                     .       .                   no
 O3      C4         3.011(3)                     .       .                   no
 O4      C4         3.173(3)                     .     2_555                 no
 O4      C14        3.264(4)                     .       .                   no
 O4      C6         3.172(4)                     .     2_555                 no
 O4      C3         2.906(4)                     .     2_555                 no
 O4      C7         3.327(3)                     .     2_555                 no
 O4      N3         2.999(3)                     .     2_555                 no
 O5      C16        2.912(3)                     .       .                   no
 O5      N7         2.662(3)                     .       .                   no
 O5      O3         3.188(3)                     .       .                   no
 O5      C15        3.415(3)                     .       .                   no
 O5      N5         3.030(3)                     .       .                   no
 O6      C13        3.314(7)                     .       .                   no
 O6      O1         2.706(6)                     .     4_544                 no
 O6      C26        3.393(6)                     .     2_645                 no
 O1      H6           1.9000                     .     4_445                 no
 O1      H26A         2.9100                     .     3_656                 no
 O1      H5A          2.3500                     .       .                   no
 O2      H8O         1.99(4)                     .     1_545                 no
 O2      H5C          2.3800                     .       .                   no
 O2      H13C         2.6000                     .     2_545                 no
 O3      H15B         2.3400                     .       .                   no
 O3      H7O         2.23(4)                     .     3_656                 no
 O3      H24A         2.8300                     .       .                   no
 O3      H24B         2.5700                     .       .                   no
 O4      H25C         2.5600                     .       .                   no
 O4      H25A         2.9000                     .       .                   no
 O4      H14B         2.8300                     .       .                   no
 O4      H15A         2.3900                     .       .                   no
 O5      H23A         2.4200                     .       .                   no
 O5      H7N         1.95(4)                     .       .                   no
 O6      H13B         2.3600                     .       .                   no
 O6      H26C         2.7300                     .     2_645                 no
 N2      C15        3.206(4)                     .       .                   no
 N3      O4         2.999(3)                     .     2_545                 no
 N3      O2         2.768(3)                     .       .                   no
 N3      N4         2.794(3)                     .       .                   no
 N3      N8         3.223(4)                     .     1_545                 no
 N4      C16        3.197(4)                     .       .                   no
 N4      N5         2.910(3)                     .       .                   no
 N4      O3         3.017(3)                     .       .                   no
 N4      N3         2.794(3)                     .       .                   no
 N5      C11        3.369(4)                     .       .                   no
 N5      C22        3.283(4)                     .       .                   no
 N5      C7         3.186(3)                     .       .                   no
 N5      C27        2.985(3)                     .       .                   no
 N5      O5         3.030(3)                     .       .                   no
 N5      N4         2.910(3)                     .       .                   no
 N6      Cl1        3.093(3)                     .       .                   no
 N6      C20        3.399(4)                     .       .                   no
 N6      O1         3.229(4)                     .     3_656                 no
 N7      O5         2.662(3)                     .       .                   no
 N7      O3         2.887(3)                     .     3_656                 no
 N8      O2         2.792(4)                     .     1_565                 no
 N8      C1         3.375(5)                     .     3_656                 no
 N8      C11        3.441(4)                     .     2_555                 no
 N8      N3         3.223(4)                     .     1_565                 no
 N8      Cl1        3.099(3)                     .       .                   no
 N2      H29C         2.9000                     .     4_445                 no
 N2      H15B         2.7300                     .       .                   no
 N2      H14A         2.3800                     .       .                   no
 N3      H14B         2.9400                     .     2_545                 no
 N3      H5C          2.8500                     .     3_646                 no
 N3      H8O         2.80(4)                     .     1_545                 no
 N5      H18A         2.9000                     .       .                   no
 N6      H26A         2.7000                     .       .                   no
 N6      H21A         2.5300                     .       .                   no
 N7      H15B         2.9100                     .     3_656                 no
 N8      H11          2.8600                     .     2_555                 no
 N8      H5A          2.9400                     .     3_656                 no
 C1      C28        3.310(4)                     .     3_656                 no
 C1      N8         3.375(5)                     .     3_656                 no
 C1      C29        3.512(7)                     .     4_445                 no
 C2      O2         3.163(4)                     .     3_646                 no
 C2      C2         3.517(4)                     .     3_646                 no
 C3      O3         3.364(3)                     .       .                   no
 C3      O4         2.906(4)                     .     2_545                 no
 C4      O3         3.011(3)                     .       .                   no
 C4      O4         3.173(3)                     .     2_545                 no
 C5      C24        3.480(5)                     .     3_646                 no
 C6      O4         3.172(4)                     .     2_545                 no
 C7      C16        3.306(4)                     .       .                   no
 C7      O3         3.399(3)                     .       .                   no
 C7      O4         3.327(3)                     .     2_545                 no
 C7      N5         3.186(3)                     .       .                   no
 C8      C15        3.566(4)                     .     2_545                 no
 C8      Cl1        3.557(3)                     .     1_545                 no
 C8      C14        3.271(4)                     .     2_545                 no
 C11     N5         3.369(4)                     .       .                   no
 C11     N8         3.441(4)                     .     2_545                 no
 C11     C20        3.464(4)                     .       .                   no
 C13     C29        3.590(6)                     .       .                   no
 C13     O6         3.314(7)                     .       .                   no
 C14     O4         3.264(4)                     .       .                   no
 C14     C8         3.271(4)                     .     2_555                 no
 C15     C8         3.566(4)                     .     2_555                 no
 C15     O5         3.415(3)                     .       .                   no
 C15     N2         3.206(4)                     .       .                   no
 C16     O5         2.912(3)                     .       .                   no
 C16     C7         3.306(4)                     .       .                   no
 C16     C27        3.134(4)                     .       .                   no
 C16     N4         3.197(4)                     .       .                   no
 C16     C21        3.559(4)                     .       .                   no
 C20     C27        3.119(4)                     .       .                   no
 C20     N6         3.399(4)                     .       .                   no
 C20     C23        3.520(4)                     .       .                   no
 C20     C11        3.464(4)                     .       .                   no
 C21     C16        3.559(4)                     .       .                   no
 C22     N5         3.283(4)                     .       .                   no
 C23     C20        3.520(4)                     .       .                   no
 C24     C5         3.480(5)                     .     3_646                 no
 C26     O6         3.393(6)                     .     2_655                 no
 C27     N5         2.985(3)                     .       .                   no
 C27     C16        3.134(4)                     .       .                   no
 C27     C20        3.119(4)                     .       .                   no
 C28     O1         3.149(4)                     .     3_656                 no
 C28     C1         3.310(4)                     .     3_656                 no
 C28     Cl1        3.582(3)                     .       .                   no
 C29     O1         3.185(6)                     .     4_544                 no
 C29     C1         3.512(7)                     .     4_544                 no
 C29     Cl1        3.532(6)                     .     3_655                 no
 C29     C13        3.590(6)                     .       .                   no
 C1      H6           2.7400                     .     4_445                 no
 C2      H8O         2.92(4)                     .     1_545                 no
 C4      H15B         2.9200                     .       .                   no
 C5      H24B         3.0100                     .     3_646                 no
 C5      H24A         3.1000                     .     3_646                 no
 C6      H15A         3.0200                     .     2_545                 no
 C8      H15A         2.9300                     .     2_545                 no
 C8      H14B         3.0500                     .     2_545                 no
 C8      H14A         2.8400                     .     2_545                 no
 C9      H15A         3.0600                     .     2_545                 no
 C10     H18A         2.9900                     .       .                   no
 C11     H14B         2.5400                     .       .                   no
 C11     H18A         2.9900                     .       .                   no
 C12     H13A         2.8700                     .       .                   no
 C12     H13B         2.8900                     .       .                   no
 C13     H25A         3.0300                     .       .                   no
 C13     H23A         3.0100                     .     4_444                 no
 C13     H7O         3.08(4)                     .     2_545                 no
 C13     H29B         3.0700                     .       .                   no
 C13     H12C         2.4500                     .       .                   no
 C14     H8           3.0800                     .     2_555                 no
 C14     H11          2.6300                     .       .                   no
 C20     H14B         3.0600                     .       .                   no
 C20     H11          3.0700                     .       .                   no
 C21     H6N         2.59(4)                     .       .                   no
 C24     H5C          3.0300                     .     3_646                 no
 C24     H29B         3.0100                     .     4_545                 no
 C26     H6N         2.82(4)                     .       .                   no
 C26     H12B         2.8700                     .     2_655                 no
 C26     H6           3.0100                     .     2_655                 no
 C27     H7N         2.49(4)                     .       .                   no
 C29     H13B         2.6400                     .       .                   no
 H5A     O1           2.3500                     .       .                   no
 H5A     N8           2.9400                     .     3_656                 no
 H5B     H24B         2.5700                     .     3_646                 no
 H5C     H24A         2.5900                     .     3_646                 no
 H5C     C24          3.0300                     .     3_646                 no
 H5C     N3           2.8500                     .     3_646                 no
 H5C     O2           2.3800                     .       .                   no
 H6      C1           2.7400                     .     4_544                 no
 H6      O1           1.9000                     .     4_544                 no
 H6      H26C         2.4000                     .     2_645                 no
 H6      C26          3.0100                     .     2_645                 no
 H6N     H8N         2.19(6)                     .       .                   no
 H6N     C26         2.82(4)                     .       .                   no
 H6N     C21         2.59(4)                     .       .                   no
 H6N     H21A         1.9600                     .       .                   no
 H6N     H26A         2.3200                     .       .                   no
 H6N     Cl1         2.26(4)                     .       .                   no
 H7N     O5          1.95(4)                     .       .                   no
 H7N     C27         2.49(4)                     .       .                   no
 H7N     H15B         2.5300                     .     3_656                 no
 H7O     H8O         2.37(5)                     .       .                   no
 H7O     C13         3.08(4)                     .     2_555                 no
 H7O     O3          2.23(4)                     .     3_656                 no
 H8      Cl1          2.6100                     .     1_545                 no
 H8      C14          3.0800                     .     2_545                 no
 H8      H14A         2.5200                     .     2_545                 no
 H8N     H6N         2.19(6)                     .       .                   no
 H8N     Cl1         2.28(4)                     .       .                   no
 H8O     C2          2.92(4)                     .     1_565                 no
 H8O     H7O         2.37(5)                     .       .                   no
 H8O     O2          1.99(4)                     .     1_565                 no
 H8O     N3          2.80(4)                     .     1_565                 no
 H11     H13C         2.2900                     .       .                   no
 H11     C20          3.0700                     .       .                   no
 H11     N8           2.8600                     .     2_545                 no
 H11     H14B         1.9600                     .       .                   no
 H11     C14          2.6300                     .       .                   no
 H12B    C26          2.8700                     .     2_645                 no
 H12B    H26C         2.4700                     .     2_645                 no
 H12B    H26B         2.4200                     .     2_645                 no
 H12C    H13A         2.2500                     .       .                   no
 H12C    C13          2.4500                     .       .                   no
 H12C    H13B         2.2500                     .       .                   no
 H13A    C12          2.8700                     .       .                   no
 H13A    H23A         2.2500                     .     4_444                 no
 H13A    H12C         2.2500                     .       .                   no
 H13B    O6           2.3600                     .       .                   no
 H13B    H29B         2.2300                     .       .                   no
 H13B    H12C         2.2500                     .       .                   no
 H13B    C29          2.6400                     .       .                   no
 H13B    C12          2.8900                     .       .                   no
 H13C    O2           2.6000                     .     2_555                 no
 H13C    H11          2.2900                     .       .                   no
 H14A    H8           2.5200                     .     2_555                 no
 H14A    N2           2.3800                     .       .                   no
 H14A    C8           2.8400                     .     2_555                 no
 H14B    O4           2.8300                     .       .                   no
 H14B    N3           2.9400                     .     2_555                 no
 H14B    C11          2.5400                     .       .                   no
 H14B    H11          1.9600                     .       .                   no
 H14B    C8           3.0500                     .     2_555                 no
 H14B    C20          3.0600                     .       .                   no
 H15A    C6           3.0200                     .     2_555                 no
 H15A    C8           2.9300                     .     2_555                 no
 H15A    C9           3.0600                     .     2_555                 no
 H15A    O4           2.3900                     .       .                   no
 H15B    N2           2.7300                     .       .                   no
 H15B    C4           2.9200                     .       .                   no
 H15B    O3           2.3400                     .       .                   no
 H15B    H7N          2.5300                     .     3_656                 no
 H15B    N7           2.9100                     .     3_656                 no
 H18A    N5           2.9000                     .       .                   no
 H18A    H25A         2.5200                     .       .                   no
 H18A    C11          2.9900                     .       .                   no
 H18A    H24A         2.5300                     .       .                   no
 H18A    C10          2.9900                     .       .                   no
 H18B    H24C         2.5300                     .       .                   no
 H18B    H23B         2.5800                     .       .                   no
 H18B    H21B         2.5400                     .       .                   no
 H18B    H25B         2.5400                     .       .                   no
 H21A    N6           2.5300                     .       .                   no
 H21A    H6N          1.9600                     .       .                   no
 H21A    H25C         2.4900                     .       .                   no
 H21A    Cl1          2.8100                     .       .                   no
 H21B    H25B         2.4400                     .       .                   no
 H21B    H26B         2.3900                     .       .                   no
 H21B    H18B         2.5400                     .       .                   no
 H23A    O5           2.4200                     .       .                   no
 H23A    H13A         2.2500                     .     4_545                 no
 H23A    C13          3.0100                     .     4_545                 no
 H23A    H24B         2.4900                     .       .                   no
 H23B    Cl1          2.7100                     .     2_645                 no
 H23B    H18B         2.5800                     .       .                   no
 H23B    H24C         2.4200                     .       .                   no
 H23B    H26B         2.3400                     .       .                   no
 H24A    C5           3.1000                     .     3_646                 no
 H24A    H18A         2.5300                     .       .                   no
 H24A    O3           2.8300                     .       .                   no
 H24A    H5C          2.5900                     .     3_646                 no
 H24B    H23A         2.4900                     .       .                   no
 H24B    O3           2.5700                     .       .                   no
 H24B    H29B         2.5400                     .     4_545                 no
 H24B    C5           3.0100                     .     3_646                 no
 H24B    H5B          2.5700                     .     3_646                 no
 H24C    H18B         2.5300                     .       .                   no
 H24C    Cl1          2.9100                     .     2_645                 no
 H24C    H23B         2.4200                     .       .                   no
 H25A    H18A         2.5200                     .       .                   no
 H25A    O4           2.9000                     .       .                   no
 H25A    C13          3.0300                     .       .                   no
 H25B    H21B         2.4400                     .       .                   no
 H25B    H18B         2.5400                     .       .                   no
 H25C    H21A         2.4900                     .       .                   no
 H25C    H29A         2.4400                     .     3_655                 no
 H25C    O4           2.5600                     .       .                   no
 H26A    N6           2.7000                     .       .                   no
 H26A    O1           2.9100                     .     3_656                 no
 H26A    H6N          2.3200                     .       .                   no
 H26B    H23B         2.3400                     .       .                   no
 H26B    H21B         2.3900                     .       .                   no
 H26B    H12B         2.4200                     .     2_655                 no
 H26C    H12B         2.4700                     .     2_655                 no
 H26C    H6           2.4000                     .     2_655                 no
 H26C    O6           2.7300                     .     2_655                 no
 H29A    H25C         2.4400                     .     3_655                 no
 H29B    C13          3.0700                     .       .                   no
 H29B    H24B         2.5400                     .     4_444                 no
 H29B    C24          3.0100                     .     4_444                 no
 H29B    H13B         2.2300                     .       .                   no
 H29C    N2           2.9000                     .     4_544                 no
 H29C    Cl1          2.9200                     .     3_655                 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

O6      H6      O1          0.8400     1.9000   2.706(6)     162.00   4_544 yes
N6      H6N     Cl1        0.89(4)    2.26(4)   3.093(3)     155(3)     .   yes
N7      H7N     O5         0.93(4)    1.95(4)   2.662(3)     132(3)     .   yes
N7      H7O     O3         0.77(4)    2.23(4)   2.887(3)     144(4)   3_656 yes
N8      H8N     Cl1        0.88(4)    2.28(4)   3.099(3)     154(3)     .   yes
N8      H8O     O2         0.81(4)    1.99(4)   2.792(4)     177(4)   1_565 yes
C8      H8      Cl1         0.9500     2.6100   3.557(3)     174.00   1_545 yes
C13     H13B    O6          0.9800     2.3600   3.314(7)     165.00     .   yes
C15     H15B    O3          0.9900     2.3400   2.706(3)     101.00     .   yes
C21     H21A    Cl1         0.9900     2.8100   3.731(3)     154.00     .   yes
C21     H21A    N6          0.9900     2.5300   2.949(4)     105.00     .   yes
C23     H23A    O5          0.9900     2.4200   2.790(3)     102.00     .   yes
C23     H23B    Cl1         0.9900     2.7100   3.657(3)     160.00   2_645 yes
 

 
 
#===END

