# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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#  except for the purpose of generating routine backup copies
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#
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#  from this site to visualise CIF-encoded structures and 
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#
data_shelxl

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            'Levofloxacin hemihydrate'
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C18 H20 F N3 O4), H2 O'
_chemical_formula_structural     ?
_chemical_formula_sum            'C36 H42 F2 N6 O9'
_chemical_formula_iupac          ?
_chemical_formula_weight         740.76
_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
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 2'
_symmetry_Int_Tables_number      5

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,-z

_cell_length_a                   29.127(3)
_cell_length_b                   6.8850(2)
_cell_length_c                   18.8490(8)
_cell_angle_alpha                90
_cell_angle_beta                 114.089(6)
_cell_angle_gamma                90
_cell_volume                     3450.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14198
_cell_measurement_theta_min      2.10
_cell_measurement_theta_max      27.70
_cell_special_details            
;
;

_exptl_crystal_description       Plate
_exptl_crystal_colour            colorless

_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.150
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1560
_exptl_absorpt_coefficient_mu    0.111
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# 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,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_T_max  0.995

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111

# number of measured reflections (redundant set)
_diffrn_reflns_number            14633
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_sigmaI/netI    ?
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             7601
# number of observed reflections (> n sig(I))
_reflns_number_gt                4264
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  'PLATON (Spek, 2003)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs 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     
'W=1/[Σ²(FO²)+(0.0707P)²+0.0493P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed


# 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 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(16)

# Permitted for _chemical_absolute_configuration:
# Absolute configuration details
# rm   = Det. by chiral ref. mol. with known abs.conf
# ad   = Det. by anomalous dispersion
# rmad = Det. by 'rm' and 'ad'
# syn  = Det. with reference to synthesis
# unk  = Unknown/Arbitrary
_chemical_absolute_configuration unk

_refine_ls_number_reflns         7601
_refine_ls_number_parameters     484
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.1636
_refine_ls_wR_factor_gt          0.1404
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.049

#===============================================================================

# 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

_atom_site_disorder_assembly
_atom_site_disorder_group

F1 F Uani 0.20402(9) 0.4836(5) 0.73748(13) 1.000 0.0579(12) d . . .
O1 O Uani 0.32158(15) 0.5023(7) 1.2243(2) 1.000 0.0761(18) d . . .
O2 O Uani 0.37138(13) 0.5028(6) 1.16160(19) 1.000 0.0651(14) d . . .
O3 O Uani 0.33163(11) 0.4997(5) 1.01277(18) 1.000 0.0530(14) d . . .
O4 O Uani 0.10509(11) 0.4877(6) 0.88227(16) 1.000 0.0499(13) d . . .
N1 N Uani 0.19317(14) 0.4791(6) 1.02126(19) 1.000 0.0372(12) d . . .
N2 N Uani 0.11052(14) 0.5134(7) 0.7392(2) 1.000 0.0525(16) d . . .
N3 N Uani 0.01578(14) 0.6355(7) 0.6272(2) 1.000 0.0499(14) d . . .
C1 C Uani 0.23587(17) 0.4836(7) 1.0864(2) 1.000 0.0393(16) d . . .
C2 C Uani 0.28287(17) 0.4919(7) 1.0869(2) 1.000 0.0392(17) d . . .
C3 C Uani 0.28926(17) 0.4938(7) 1.0155(3) 1.000 0.0371(17) d . . .
C4 C Uani 0.24514(16) 0.4940(7) 0.8722(2) 1.000 0.0371(17) d . . .
C5 C Uani 0.20163(16) 0.4916(8) 0.8074(2) 1.000 0.0370(16) d . . .
C6 C Uani 0.15301(16) 0.4961(7) 0.8070(2) 1.000 0.0382(17) d . . .
C7 C Uani 0.15150(15) 0.4871(7) 0.8799(2) 1.000 0.0361(16) d . . .
C8 C Uani 0.19598(16) 0.4844(7) 0.9487(2) 1.000 0.0322(16) d . . .
C9 C Uani 0.24297(16) 0.4906(7) 0.9451(2) 1.000 0.0335(14) d . . .
C10 C Uani 0.3261(2) 0.4985(9) 1.1636(3) 1.000 0.055(2) d . . .
C11 C Uani 0.10525(17) 0.5605(8) 0.9529(2) 1.000 0.0486(19) d . . .
C12 C Uani 0.14304(15) 0.4583(7) 1.0237(2) 1.000 0.0394(16) d . . .
C13 C Uani 0.14088(19) 0.5453(10) 1.0959(3) 1.000 0.066(2) d . . .
C14 C Uani 0.06624(15) 0.3919(8) 0.7205(2) 1.000 0.0439(18) d . . .
C15 C Uani 0.01952(17) 0.5142(9) 0.6939(3) 1.000 0.0528(19) d . . .
C16 C Uani 0.06057(18) 0.7614(9) 0.6511(3) 1.000 0.0558(19) d . . .
C17 C Uani 0.10783(16) 0.6400(9) 0.6769(2) 1.000 0.0496(18) d . . .
C18 C Uani -0.0297(2) 0.7563(12) 0.6007(3) 1.000 0.087(3) d . . .
F2 F Uani 0.29269(9) 0.6927(5) 0.75943(14) 1.000 0.0591(13) d . . .
O5 O Uani 0.17817(15) 0.6623(7) 0.2724(2) 1.000 0.0811(18) d . . .
O6 O Uani 0.12832(13) 0.6836(6) 0.3342(2) 1.000 0.0721(17) d . . .
O7 O Uani 0.16636(11) 0.6747(5) 0.48246(18) 1.000 0.0499(14) d . . .
O8 O Uani 0.39313(10) 0.6640(5) 0.61722(16) 1.000 0.0464(13) d . . .
N4 N Uani 0.30582(13) 0.6510(5) 0.47702(18) 1.000 0.0338(11) d . . .
N5 N Uani 0.38722(13) 0.6692(7) 0.7588(2) 1.000 0.0509(14) d . . .
N6 N Uani 0.48260(14) 0.5878(7) 0.8760(2) 1.000 0.0525(14) d . . .
C19 C Uani 0.26372(18) 0.6508(7) 0.4115(2) 1.000 0.0416(16) d . . .
C20 C Uani 0.21648(18) 0.6646(7) 0.4101(2) 1.000 0.0408(17) d . . .
C21 C Uani 0.20909(17) 0.6688(7) 0.4802(3) 1.000 0.0393(17) d . . .
C22 C Uani 0.25246(16) 0.6734(7) 0.6247(2) 1.000 0.0405(17) d . . .
C23 C Uani 0.29569(17) 0.6734(8) 0.6899(3) 1.000 0.0432(19) d . . .
C24 C Uani 0.34399(17) 0.6729(7) 0.6907(2) 1.000 0.0392(17) d . . .
C25 C Uani 0.34656(16) 0.6675(7) 0.6180(2) 1.000 0.0362(16) d . . .
C26 C Uani 0.30280(16) 0.6644(7) 0.5492(2) 1.000 0.0339(16) d . . .
C27 C Uani 0.25497(16) 0.6678(7) 0.5523(2) 1.000 0.0351(17) d . . .
C28 C Uani 0.1732(2) 0.6700(8) 0.3322(3) 1.000 0.057(2) d . . .
C29 C Uani 0.39409(16) 0.7265(8) 0.5448(2) 1.000 0.0417(16) d . . .
C30 C Uani 0.35636(15) 0.6139(7) 0.4775(2) 1.000 0.0395(16) d . . .
C31 C Uani 0.35964(19) 0.6725(10) 0.4021(3) 1.000 0.070(3) d . . .
C32 C Uani 0.42805(15) 0.8048(8) 0.7753(2) 1.000 0.0414(16) d . . .
C33 C Uani 0.47776(17) 0.7005(9) 0.8076(2) 1.000 0.0491(18) d . . .
C34 C Uani 0.44092(19) 0.4497(9) 0.8549(3) 1.000 0.059(2) d . . .
C35 C Uani 0.39096(17) 0.5486(8) 0.8244(2) 1.000 0.0501(19) d . . .
C36 C Uani 0.5309(2) 0.4866(12) 0.9071(3) 1.000 0.091(3) d . . .
O9 O Uani 0.00000 0.3589(10) 0.50000 1.000 0.086(3) d . . .
O10 O Uani 0.00000 0.3747(10) 1.00000 1.000 0.090(3) d . . .
H1 H Uiso 0.23330 0.48090 1.13390 1.000 0.0470 c . . .
H2 H Uiso 0.36810 0.50820 1.11630 1.000 0.0980 d . . .
H4 H Uiso 0.27600 0.49790 0.86840 1.000 0.0440 c . . .
H11A H Uiso 0.07190 0.54520 0.95210 1.000 0.0590 c . . .
H11B H Uiso 0.11290 0.69820 0.95670 1.000 0.0590 c . . .
H12 H Uiso 0.13440 0.32010 1.02100 1.000 0.0470 c . . .
H13A H Uiso 0.15260 0.67710 1.10170 1.000 0.0990 c . . .
H13B H Uiso 0.16190 0.47120 1.14060 1.000 0.0990 c . . .
H13C H Uiso 0.10680 0.54280 1.09140 1.000 0.0990 c . . .
H14A H Uiso 0.06930 0.31780 0.76600 1.000 0.0530 c . . .
H14B H Uiso 0.06380 0.30110 0.67970 1.000 0.0530 c . . .
H15A H Uiso -0.00980 0.43090 0.67890 1.000 0.0630 c . . .
H15B H Uiso 0.02050 0.59670 0.73620 1.000 0.0630 c . . .
H16A H Uiso 0.06200 0.84470 0.69350 1.000 0.0670 c . . .
H16B H Uiso 0.05820 0.84360 0.60800 1.000 0.0670 c . . .
H17A H Uiso 0.10760 0.56330 0.63350 1.000 0.0590 c . . .
H17B H Uiso 0.13710 0.72400 0.69420 1.000 0.0590 c . . .
H18A H Uiso -0.02870 0.83840 0.64250 1.000 0.1300 c . . .
H18B H Uiso -0.05890 0.67430 0.58460 1.000 0.1300 c . . .
H18C H Uiso -0.03130 0.83520 0.55780 1.000 0.1300 c . . .
H6 H Uiso 0.13170 0.69840 0.37930 1.000 0.1080 d . . .
H19 H Uiso 0.26670 0.64080 0.36440 1.000 0.0500 c . . .
H22 H Uiso 0.22150 0.67720 0.62810 1.000 0.0480 c . . .
H29A H Uiso 0.42750 0.70710 0.54660 1.000 0.0500 c . . .
H29B H Uiso 0.38640 0.86400 0.53750 1.000 0.0500 c . . .
H30 H Uiso 0.36400 0.47510 0.48630 1.000 0.0470 c . . .
H31A H Uiso 0.34970 0.80580 0.39070 1.000 0.1050 c . . .
H31B H Uiso 0.33770 0.59160 0.36060 1.000 0.1050 c . . .
H31C H Uiso 0.39360 0.65710 0.40710 1.000 0.1050 c . . .
H32A H Uiso 0.42730 0.90050 0.81260 1.000 0.0500 c . . .
H32B H Uiso 0.42410 0.87240 0.72800 1.000 0.0500 c . . .
H33A H Uiso 0.48000 0.61460 0.76840 1.000 0.0590 c . . .
H33B H Uiso 0.50490 0.79410 0.82170 1.000 0.0590 c . . .
H34A H Uiso 0.44470 0.37350 0.90020 1.000 0.0700 c . . .
H34B H Uiso 0.44220 0.36140 0.81560 1.000 0.0700 c . . .
H35A H Uiso 0.36420 0.45300 0.80790 1.000 0.0600 c . . .
H35B H Uiso 0.38790 0.62830 0.86470 1.000 0.0600 c . . .
H36A H Uiso 0.53330 0.40470 0.86750 1.000 0.1360 c . . .
H36B H Uiso 0.53340 0.40870 0.95070 1.000 0.1360 c . . .
H36C H Uiso 0.55770 0.58000 0.92340 1.000 0.1360 c . . .
H9 H Uiso -0.00900 0.43030 0.46000 1.000 0.1290 d . . .
H10 H Uiso -0.00800 0.29510 0.95700 1.000 0.1340 d . . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_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
F1 C5 1.349(4) . . yes
F2 C23 1.355(6) . . yes
O1 C10 1.204(7) . . yes
O2 C10 1.335(7) . . yes
O3 C3 1.257(6) . . yes
O4 C11 1.421(5) . . yes
O4 C7 1.371(6) . . yes
O2 H2 0.8200 . . no
O5 C28 1.195(7) . . yes
O6 C28 1.326(7) . . yes
O7 C21 1.263(6) . . yes
O8 C29 1.442(5) . . yes
O8 C25 1.363(6) . . yes
O6 H6 0.8200 . . no
O9 H9 0.8500 . . no
O9 H9 0.8500 . 2_556 no
O10 H10 0.9300 . 2_557 no
O10 H10 0.9300 . . no
N1 C12 1.486(6) . . yes
N1 C8 1.404(5) . . yes
N1 C1 1.345(5) . . yes
N2 C14 1.455(7) . . yes
N2 C17 1.439(6) . . yes
N2 C6 1.374(5) . . yes
N3 C18 1.468(8) . . yes
N3 C15 1.476(7) . . yes
N3 C16 1.475(7) . . yes
N4 C19 1.339(5) . . yes
N4 C26 1.402(5) . . yes
N4 C30 1.491(6) . . yes
N5 C24 1.384(5) . . yes
N5 C32 1.443(7) . . yes
N5 C35 1.456(6) . . yes
N6 C36 1.461(8) . . yes
N6 C34 1.464(8) . . yes
N6 C33 1.461(6) . . yes
C1 C2 1.366(7) . . no
C2 C10 1.480(7) . . no
C2 C3 1.432(7) . . no
C3 C9 1.456(7) . . no
C4 C5 1.355(6) . . no
C4 C9 1.401(5) . . no
C5 C6 1.413(7) . . no
C6 C7 1.394(5) . . no
C7 C8 1.410(5) . . no
C8 C9 1.398(7) . . no
C11 C12 1.513(6) . . no
C12 C13 1.512(7) . . no
C14 C15 1.502(7) . . no
C16 C17 1.511(8) . . no
C1 H1 0.9300 . . no
C4 H4 0.9300 . . no
C11 H11A 0.9700 . . no
C11 H11B 0.9700 . . no
C12 H12 0.9800 . . no
C13 H13C 0.9600 . . no
C13 H13A 0.9600 . . no
C13 H13B 0.9600 . . no
C14 H14A 0.9700 . . no
C14 H14B 0.9700 . . no
C15 H15B 0.9700 . . no
C15 H15A 0.9700 . . no
C16 H16B 0.9700 . . no
C16 H16A 0.9700 . . no
C17 H17A 0.9700 . . no
C17 H17B 0.9700 . . no
C18 H18A 0.9600 . . no
C18 H18B 0.9600 . . no
C18 H18C 0.9600 . . no
C19 C20 1.369(8) . . no
C20 C28 1.495(7) . . no
C20 C21 1.423(7) . . no
C21 C27 1.466(7) . . no
C22 C27 1.397(5) . . no
C22 C23 1.354(7) . . no
C23 C24 1.401(8) . . no
C24 C25 1.403(5) . . no
C25 C26 1.399(6) . . no
C26 C27 1.418(7) . . no
C29 C30 1.510(6) . . no
C30 C31 1.517(7) . . no
C32 C33 1.504(7) . . no
C34 C35 1.493(8) . . no
C19 H19 0.9300 . . no
C22 H22 0.9300 . . no
C29 H29A 0.9700 . . no
C29 H29B 0.9700 . . no
C30 H30 0.9800 . . no
C31 H31C 0.9600 . . no
C31 H31A 0.9600 . . no
C31 H31B 0.9600 . . no
C32 H32B 0.9700 . . no
C32 H32A 0.9700 . . no
C33 H33A 0.9700 . . no
C33 H33B 0.9700 . . no
C34 H34A 0.9700 . . no
C34 H34B 0.9700 . . no
C35 H35A 0.9700 . . no
C35 H35B 0.9700 . . no
C36 H36B 0.9600 . . no
C36 H36C 0.9600 . . no
C36 H36A 0.9600 . . 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
C7 O4 C11 113.9(3) . . . yes
C10 O2 H2 109.00 . . . no
C25 O8 C29 114.1(3) . . . yes
C28 O6 H6 110.00 . . . no
H9 O9 H9 109.00 . . 2_556 no
H10 O10 H10 107.00 . . 2_557 no
C1 N1 C12 121.9(3) . . . yes
C8 N1 C12 118.8(3) . . . yes
C1 N1 C8 119.3(4) . . . yes
C6 N2 C14 123.3(4) . . . yes
C14 N2 C17 113.8(3) . . . yes
C6 N2 C17 122.7(4) . . . yes
C16 N3 C18 109.5(5) . . . yes
C15 N3 C16 108.9(4) . . . yes
C15 N3 C18 110.7(4) . . . yes
C19 N4 C26 119.9(4) . . . yes
C26 N4 C30 117.3(3) . . . yes
C19 N4 C30 122.4(3) . . . yes
C24 N5 C32 123.1(4) . . . yes
C24 N5 C35 121.5(4) . . . yes
C32 N5 C35 114.6(3) . . . yes
C33 N6 C34 109.6(4) . . . yes
C33 N6 C36 109.7(4) . . . yes
C34 N6 C36 110.8(5) . . . yes
N1 C1 C2 123.9(4) . . . yes
C3 C2 C10 122.2(5) . . . no
C1 C2 C3 120.5(4) . . . no
C1 C2 C10 117.3(4) . . . no
C2 C3 C9 115.4(4) . . . no
O3 C3 C9 121.5(4) . . . yes
O3 C3 C2 123.1(5) . . . yes
C5 C4 C9 119.0(4) . . . no
C4 C5 C6 124.8(4) . . . no
F1 C5 C4 118.6(4) . . . yes
F1 C5 C6 116.5(3) . . . yes
N2 C6 C5 121.8(4) . . . yes
N2 C6 C7 122.8(4) . . . yes
C5 C6 C7 115.4(4) . . . no
O4 C7 C8 121.2(3) . . . yes
O4 C7 C6 117.4(4) . . . yes
C6 C7 C8 121.4(4) . . . no
N1 C8 C9 119.7(4) . . . yes
N1 C8 C7 120.0(4) . . . yes
C7 C8 C9 120.3(4) . . . no
C3 C9 C8 121.1(4) . . . no
C4 C9 C8 119.0(4) . . . no
C3 C9 C4 119.9(4) . . . no
O1 C10 O2 121.3(5) . . . yes
O2 C10 C2 115.4(4) . . . yes
O1 C10 C2 123.3(6) . . . yes
O4 C11 C12 112.7(4) . . . yes
N1 C12 C13 113.1(4) . . . yes
C11 C12 C13 109.1(4) . . . no
N1 C12 C11 107.4(3) . . . yes
N2 C14 C15 110.6(5) . . . yes
N3 C15 C14 110.1(4) . . . yes
N3 C16 C17 110.4(5) . . . yes
N2 C17 C16 109.7(4) . . . yes
C2 C1 H1 118.00 . . . no
N1 C1 H1 118.00 . . . no
C9 C4 H4 120.00 . . . no
C5 C4 H4 121.00 . . . no
C12 C11 H11B 109.00 . . . no
O4 C11 H11A 109.00 . . . no
H11A C11 H11B 108.00 . . . no
O4 C11 H11B 109.00 . . . no
C12 C11 H11A 109.00 . . . no
N1 C12 H12 109.00 . . . no
C13 C12 H12 109.00 . . . no
C11 C12 H12 109.00 . . . no
C12 C13 H13C 110.00 . . . no
C12 C13 H13A 109.00 . . . no
H13B C13 H13C 109.00 . . . no
H13A C13 H13B 109.00 . . . no
C12 C13 H13B 109.00 . . . no
H13A C13 H13C 109.00 . . . no
N2 C14 H14A 110.00 . . . no
N2 C14 H14B 109.00 . . . no
H14A C14 H14B 108.00 . . . no
C15 C14 H14B 109.00 . . . no
C15 C14 H14A 109.00 . . . no
C14 C15 H15A 110.00 . . . no
H15A C15 H15B 108.00 . . . no
N3 C15 H15A 110.00 . . . no
N3 C15 H15B 110.00 . . . no
C14 C15 H15B 110.00 . . . no
N3 C16 H16B 110.00 . . . no
N3 C16 H16A 110.00 . . . no
C17 C16 H16B 110.00 . . . no
H16A C16 H16B 108.00 . . . no
C17 C16 H16A 110.00 . . . no
C16 C17 H17A 110.00 . . . no
N2 C17 H17A 110.00 . . . no
C16 C17 H17B 110.00 . . . no
N2 C17 H17B 110.00 . . . no
H17A C17 H17B 108.00 . . . no
H18B C18 H18C 110.00 . . . no
H18A C18 H18B 109.00 . . . no
N3 C18 H18A 109.00 . . . no
H18A C18 H18C 109.00 . . . no
N3 C18 H18B 110.00 . . . no
N3 C18 H18C 110.00 . . . no
N4 C19 C20 123.6(4) . . . yes
C21 C20 C28 121.7(5) . . . no
C19 C20 C21 121.0(4) . . . no
C19 C20 C28 117.3(4) . . . no
O7 C21 C27 120.4(4) . . . yes
C20 C21 C27 115.8(5) . . . no
O7 C21 C20 123.8(5) . . . yes
C23 C22 C27 119.1(5) . . . no
F2 C23 C22 118.3(5) . . . yes
C22 C23 C24 124.6(5) . . . no
F2 C23 C24 116.8(4) . . . yes
N5 C24 C23 122.7(4) . . . yes
C23 C24 C25 116.3(4) . . . no
N5 C24 C25 121.0(4) . . . yes
O8 C25 C26 121.6(4) . . . yes
O8 C25 C24 117.5(4) . . . yes
C24 C25 C26 120.9(4) . . . no
C25 C26 C27 120.0(4) . . . no
N4 C26 C25 120.4(4) . . . yes
N4 C26 C27 119.5(3) . . . yes
C22 C27 C26 119.0(4) . . . no
C21 C27 C22 120.9(4) . . . no
C21 C27 C26 120.1(4) . . . no
O5 C28 O6 122.0(5) . . . yes
O5 C28 C20 123.2(6) . . . yes
O6 C28 C20 114.8(4) . . . yes
O8 C29 C30 110.7(4) . . . yes
C29 C30 C31 110.4(4) . . . no
N4 C30 C29 107.2(3) . . . yes
N4 C30 C31 112.9(4) . . . yes
N5 C32 C33 110.5(5) . . . yes
N6 C33 C32 109.9(4) . . . yes
N6 C34 C35 112.2(5) . . . yes
N5 C35 C34 108.1(4) . . . yes
C20 C19 H19 118.00 . . . no
N4 C19 H19 118.00 . . . no
C23 C22 H22 120.00 . . . no
C27 C22 H22 120.00 . . . no
O8 C29 H29B 109.00 . . . no
O8 C29 H29A 109.00 . . . no
H29A C29 H29B 108.00 . . . no
C30 C29 H29A 110.00 . . . no
C30 C29 H29B 110.00 . . . no
N4 C30 H30 109.00 . . . no
C29 C30 H30 109.00 . . . no
C31 C30 H30 109.00 . . . no
C30 C31 H31A 110.00 . . . no
H31A C31 H31B 109.00 . . . no
H31A C31 H31C 109.00 . . . no
H31B C31 H31C 109.00 . . . no
C30 C31 H31B 109.00 . . . no
C30 C31 H31C 110.00 . . . no
N5 C32 H32A 110.00 . . . no
C33 C32 H32B 110.00 . . . no
N5 C32 H32B 110.00 . . . no
C33 C32 H32A 109.00 . . . no
H32A C32 H32B 108.00 . . . no
N6 C33 H33B 110.00 . . . no
C32 C33 H33A 110.00 . . . no
H33A C33 H33B 108.00 . . . no
C32 C33 H33B 110.00 . . . no
N6 C33 H33A 110.00 . . . no
N6 C34 H34A 109.00 . . . no
C35 C34 H34B 109.00 . . . no
H34A C34 H34B 108.00 . . . no
N6 C34 H34B 109.00 . . . no
C35 C34 H34A 109.00 . . . no
N5 C35 H35A 110.00 . . . no
C34 C35 H35B 110.00 . . . no
N5 C35 H35B 110.00 . . . no
C34 C35 H35A 110.00 . . . no
H35A C35 H35B 108.00 . . . no
N6 C36 H36B 110.00 . . . no
N6 C36 H36C 109.00 . . . no
H36A C36 H36C 110.00 . . . no
H36B C36 H36C 109.00 . . . no
H36A C36 H36B 109.00 . . . no
N6 C36 H36A 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
C11 O4 C7 C6 -154.4(4) . . . . no
C11 O4 C7 C8 23.4(6) . . . . no
C7 O4 C11 C12 -53.6(6) . . . . no
C25 O8 C29 C30 -53.1(5) . . . . no
C29 O8 C25 C26 21.2(6) . . . . no
C29 O8 C25 C24 -159.3(4) . . . . no
C1 N1 C8 C7 -177.6(4) . . . . no
C1 N1 C8 C9 1.2(7) . . . . no
C12 N1 C8 C9 -175.7(4) . . . . no
C1 N1 C12 C11 150.6(4) . . . . no
C12 N1 C8 C7 5.5(7) . . . . no
C12 N1 C1 C2 176.3(5) . . . . no
C8 N1 C12 C13 -153.0(4) . . . . no
C8 N1 C1 C2 -0.5(7) . . . . no
C1 N1 C12 C13 30.2(6) . . . . no
C8 N1 C12 C11 -32.7(5) . . . . no
C14 N2 C6 C5 133.3(5) . . . . no
C14 N2 C6 C7 -48.5(7) . . . . no
C17 N2 C6 C5 -40.2(7) . . . . no
C17 N2 C6 C7 138.0(5) . . . . no
C14 N2 C17 C16 54.8(6) . . . . no
C6 N2 C17 C16 -131.2(5) . . . . no
C6 N2 C14 C15 131.2(5) . . . . no
C17 N2 C14 C15 -54.8(5) . . . . no
C16 N3 C15 C14 -59.5(6) . . . . no
C18 N3 C15 C14 -179.9(5) . . . . no
C15 N3 C16 C17 60.2(5) . . . . no
C18 N3 C16 C17 -178.7(4) . . . . no
C26 N4 C30 C29 -37.7(5) . . . . no
C26 N4 C30 C31 -159.4(4) . . . . no
C19 N4 C26 C25 -179.1(4) . . . . no
C19 N4 C26 C27 3.2(6) . . . . no
C30 N4 C26 C27 -169.8(4) . . . . no
C19 N4 C30 C29 149.6(4) . . . . no
C19 N4 C30 C31 27.9(6) . . . . no
C26 N4 C19 C20 0.5(7) . . . . no
C30 N4 C19 C20 173.1(4) . . . . no
C30 N4 C26 C25 8.0(6) . . . . no
C32 N5 C24 C23 -128.8(5) . . . . no
C32 N5 C24 C25 54.1(7) . . . . no
C35 N5 C24 C23 40.6(7) . . . . no
C35 N5 C24 C25 -136.5(5) . . . . no
C24 N5 C32 C33 -134.9(4) . . . . no
C35 N5 C32 C33 55.0(5) . . . . no
C24 N5 C35 C34 135.5(5) . . . . no
C32 N5 C35 C34 -54.2(6) . . . . no
C34 N6 C33 C32 58.1(6) . . . . no
C36 N6 C34 C35 178.8(4) . . . . no
C33 N6 C34 C35 -60.0(5) . . . . no
C36 N6 C33 C32 179.9(5) . . . . no
N1 C1 C2 C3 -0.8(8) . . . . no
N1 C1 C2 C10 179.2(5) . . . . no
C1 C2 C3 C9 1.3(7) . . . . no
C1 C2 C10 O1 -2.1(9) . . . . no
C10 C2 C3 O3 0.5(8) . . . . no
C10 C2 C3 C9 -178.8(5) . . . . no
C1 C2 C3 O3 -179.4(5) . . . . no
C3 C2 C10 O1 177.9(6) . . . . no
C3 C2 C10 O2 -1.2(8) . . . . no
C1 C2 C10 O2 178.8(5) . . . . no
O3 C3 C9 C4 0.0(7) . . . . no
C2 C3 C9 C4 179.4(4) . . . . no
C2 C3 C9 C8 -0.5(7) . . . . no
O3 C3 C9 C8 -179.9(5) . . . . no
C5 C4 C9 C3 -179.8(5) . . . . no
C5 C4 C9 C8 0.1(7) . . . . no
C9 C4 C5 F1 -176.2(4) . . . . no
C9 C4 C5 C6 3.5(8) . . . . no
F1 C5 C6 N2 -7.1(7) . . . . no
C4 C5 C6 C7 -5.1(8) . . . . no
F1 C5 C6 C7 174.6(4) . . . . no
C4 C5 C6 N2 173.2(5) . . . . no
N2 C6 C7 C8 -175.1(5) . . . . no
C5 C6 C7 O4 -178.9(4) . . . . no
C5 C6 C7 C8 3.3(7) . . . . no
N2 C6 C7 O4 2.8(7) . . . . no
O4 C7 C8 C9 -177.8(4) . . . . no
C6 C7 C8 N1 178.8(4) . . . . no
O4 C7 C8 N1 1.0(7) . . . . no
C6 C7 C8 C9 -0.1(7) . . . . no
C7 C8 C9 C4 -1.8(7) . . . . no
N1 C8 C9 C4 179.4(4) . . . . no
C7 C8 C9 C3 178.1(4) . . . . no
N1 C8 C9 C3 -0.7(7) . . . . no
O4 C11 C12 N1 56.8(5) . . . . no
O4 C11 C12 C13 179.7(4) . . . . no
N2 C14 C15 N3 56.2(5) . . . . no
N3 C16 C17 N2 -57.2(5) . . . . no
N4 C19 C20 C21 -3.8(8) . . . . no
N4 C19 C20 C28 177.7(4) . . . . no
C19 C20 C21 O7 -177.5(5) . . . . no
C19 C20 C21 C27 3.1(7) . . . . no
C28 C20 C21 O7 1.0(8) . . . . no
C28 C20 C21 C27 -178.5(4) . . . . no
C19 C20 C28 O5 0.2(8) . . . . no
C19 C20 C28 O6 -179.9(5) . . . . no
C21 C20 C28 O5 -178.3(5) . . . . no
C21 C20 C28 O6 1.6(7) . . . . no
O7 C21 C27 C22 0.0(7) . . . . no
O7 C21 C27 C26 -179.0(4) . . . . no
C20 C21 C27 C22 179.4(4) . . . . no
C20 C21 C27 C26 0.5(7) . . . . no
C27 C22 C23 F2 175.4(4) . . . . no
C27 C22 C23 C24 1.6(8) . . . . no
C23 C22 C27 C21 -179.6(5) . . . . no
C23 C22 C27 C26 -0.7(7) . . . . no
F2 C23 C24 N5 7.4(8) . . . . no
F2 C23 C24 C25 -175.4(4) . . . . no
C22 C23 C24 N5 -178.7(5) . . . . no
C22 C23 C24 C25 -1.5(8) . . . . no
N5 C24 C25 O8 -1.8(7) . . . . no
N5 C24 C25 C26 177.8(5) . . . . no
C23 C24 C25 O8 -179.1(4) . . . . no
C23 C24 C25 C26 0.5(7) . . . . no
O8 C25 C26 N4 2.1(7) . . . . no
O8 C25 C26 C27 179.9(4) . . . . no
C24 C25 C26 N4 -177.4(4) . . . . no
C24 C25 C26 C27 0.4(7) . . . . no
N4 C26 C27 C21 -3.6(7) . . . . no
N4 C26 C27 C22 177.5(4) . . . . no
C25 C26 C27 C21 178.7(4) . . . . no
C25 C26 C27 C22 -0.3(7) . . . . no
O8 C29 C30 N4 59.9(5) . . . . no
O8 C29 C30 C31 -176.8(4) . . . . no
N5 C32 C33 N6 -55.5(5) . . . . no
N6 C34 C35 N5 56.1(5) . . . . 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
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
O2 H2 O3 0.8200 1.8000 2.561(5) 153.00 . yes
O6 H6 O7 0.8200 1.8000 2.552(5) 152.00 . yes
O9 H9 N3 0.8500 2.1100 2.947(6) 168.00 2_556 yes
O10 H10 N6 0.9300 2.0300 2.942(6) 170.00 3_445 yes
C1 H1 O1 0.9300 2.4400 2.776(6) 101.00 . yes
C11 H11B O3 0.9700 2.5500 3.460(6) 157.00 4_557 yes
C14 H14A O4 0.9700 2.3200 2.863(5) 114.00 . yes
C17 H17B F1 0.9700 2.4300 2.775(6) 100.00 . yes
C17 H17B O1 0.9700 2.4400 3.285(7) 145.00 4_557 yes
C19 H19 O5 0.9300 2.4600 2.785(6) 101.00 . yes
C29 H29B O7 0.9700 2.5700 3.485(6) 157.00 4_556 yes
C30 H30 O7 0.9800 2.4100 3.250(6) 143.00 4_546 yes
C31 H31B O1 0.9600 2.4900 3.287(7) 140.00 1_554 yes
C32 H32B O8 0.9700 2.3900 2.895(5) 112.00 . yes
C35 H35A O5 0.9700 2.5100 3.385(7) 150.00 4_546 yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===END
_database_code_depnum_ccdc_archive 'CCDC 983846'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_LevoMonohyd100K

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            'Levofloxacin Monohydrate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H20 F N3 O4, H2 O'
# 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            'C18 H22 F N3 O5'
_chemical_formula_iupac          ?
_chemical_formula_weight         379.39
_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 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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 0.0033 0.0016 '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 2yb'
_symmetry_space_group_name_H-M   'P 21'
_symmetry_Int_Tables_number      4

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

_cell_length_a                   6.745(5)
_cell_length_b                   13.836(9)
_cell_length_c                   18.393(12)
_cell_angle_alpha                90
_cell_angle_beta                 95.380(11)
_cell_angle_gamma                90
_cell_volume                     1709(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2476
_cell_measurement_theta_min      3.6
_cell_measurement_theta_max      25.3
_cell_special_details            
;
;

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             800
_exptl_absorpt_coefficient_mu    0.116
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# 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,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.570

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      100(2)
_diffrn_source_power             0.0
_diffrn_source_voltage           50.0
_diffrn_source_current           0.6
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_source                   MicroMax003_Mo
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_specimen_support Loop
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_details      
;
scan:
	Number of images: 200
	           Slice: -30.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 60.0000
	             Phi: 0.0000
	             XTD: 45.0255
	          2theta: -19.5885
scan:
	Number of images: 200
	           Slice: -30.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 60.0000
	             Phi: 90.0000
	             XTD: 45.0255
	          2theta: -19.5885
scan:
	Number of images: 200
	           Slice: -110.0000 - -10.0000
	     Image width: 0.5000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -60.0000
	             Phi: 180.0000
	             XTD: 45.0255
	          2theta: -19.5885
scan:
	Number of images: 200
	           Slice: -110.0000 - -10.0000
	     Image width: 0.5000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -60.0000
	             Phi: 270.0000
	             XTD: 45.0255
	          2theta: -19.5885

;
_diffrn_orient_matrix_UB_11      -0.145599
_diffrn_orient_matrix_UB_12      0.004166
_diffrn_orient_matrix_UB_13      0.029139
_diffrn_orient_matrix_UB_21      -0.003071
_diffrn_orient_matrix_UB_22      -0.071832
_diffrn_orient_matrix_UB_23      -0.005076
_diffrn_orient_matrix_UB_31      0.005366
_diffrn_orient_matrix_UB_32      -0.004046
_diffrn_orient_matrix_UB_33      0.054014
_diffrn_orient_matrix_type       XPlain
_diffrn_reflns_transf_matrix_11  -0.145599
_diffrn_reflns_transf_matrix_12  0.004166
_diffrn_reflns_transf_matrix_13  0.029139
_diffrn_reflns_transf_matrix_21  -0.003071
_diffrn_reflns_transf_matrix_22  -0.071832
_diffrn_reflns_transf_matrix_23  -0.005076
_diffrn_reflns_transf_matrix_31  0.005366
_diffrn_reflns_transf_matrix_32  -0.004046
_diffrn_reflns_transf_matrix_33  0.054014
_reflns_shell_number_unique_all  5045

# number of measured reflections (redundant set)
_diffrn_reflns_number            13488
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0732
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_full        25.47
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             5119
# number of observed reflections (> n sig(I))
_reflns_number_gt                4021
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  'PLATON (Spek, 2003)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs 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)+(0.0528P)²+2.1675P] 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    mixed

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.3(14)

# Permitted for _chemical_absolute_configuration:
# Absolute configuration details
# rm   = Det. by chiral ref. mol. with known abs.conf
# ad   = Det. by anomalous dispersion
# rmad = Det. by 'rm' and 'ad'
# syn  = Det. with reference to synthesis
# unk  = Unknown/Arbitrary
_chemical_absolute_configuration unk

_refine_ls_number_reflns         5119
_refine_ls_number_parameters     509
_refine_ls_number_restraints     5
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1510
_refine_ls_wR_factor_gt          0.1431
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.075

#===============================================================================

# 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
F1 F Uani 1.0358(5) 0.1625(2) 0.46440(15) 1.000 0.0261(10) . .
O1 O Uani 0.8960(5) 0.5251(2) 0.09653(19) 1.000 0.0213(11) . .
O2 O Uani 0.9033(6) 0.5800(3) 0.20939(19) 1.000 0.0196(11) . .
O3 O Uani 0.9460(5) 0.4653(3) 0.31620(18) 1.000 0.0169(11) . .
O4 O Uani 1.0240(5) 0.0507(2) 0.22270(18) 1.000 0.0205(11) . .
N1 N Uani 0.9806(6) 0.2429(3) 0.1699(2) 1.000 0.0150(14) . .
N2 N Uani 1.0482(7) 0.0100(3) 0.3673(2) 1.000 0.0234(14) . .
N3 N Uani 1.0227(6) -0.1925(3) 0.3880(2) 1.000 0.0178(14) . .
C1 C Uani 0.9524(7) 0.3341(4) 0.1474(3) 1.000 0.0154(17) . .
C2 C Uani 0.9439(8) 0.4108(4) 0.1942(3) 1.000 0.0158(17) . .
C3 C Uani 0.9578(7) 0.3970(4) 0.2707(3) 1.000 0.0130(17) . .
C4 C Uani 0.9994(8) 0.2761(4) 0.3700(3) 1.000 0.0156(16) . .
C5 C Uani 1.0208(8) 0.1824(4) 0.3918(3) 1.000 0.0173(16) . .
C6 C Uani 1.0333(8) 0.1033(4) 0.3436(3) 1.000 0.0186(17) . .
C7 C Uani 1.0246(8) 0.1267(4) 0.2698(3) 1.000 0.0151(16) . .
C8 C Uani 1.0007(8) 0.2225(4) 0.2453(3) 1.000 0.0136(16) . .
C9 C Uani 0.9893(8) 0.2982(4) 0.2953(3) 1.000 0.0136(16) . .
C10 C Uani 0.9122(8) 0.5101(4) 0.1618(3) 1.000 0.0177(17) . .
C11 C Uani 1.0858(8) 0.0770(4) 0.1520(3) 1.000 0.0184(17) . .
C12 C Uani 0.9593(8) 0.1599(4) 0.1184(2) 1.000 0.0179(16) . .
C13 C Uani 1.0348(8) 0.1830(4) 0.0446(3) 1.000 0.0217(17) . .
C14 C Uani 1.2093(8) -0.0538(4) 0.3492(3) 1.000 0.0180(17) . .
C15 C Uani 1.1279(8) -0.1527(4) 0.3301(3) 1.000 0.0208(17) . .
C16 C Uani 0.8607(8) -0.1294(4) 0.4064(3) 1.000 0.0226(17) . .
C17 C Uani 0.9384(8) -0.0290(4) 0.4265(3) 1.000 0.0182(17) . .
C18 C Uani 0.9454(10) -0.2881(4) 0.3688(3) 1.000 0.0310(19) . .
F2 F Uani 0.3916(5) 0.4964(2) 0.03117(15) 1.000 0.0264(10) . .
O5 O Uani 0.5425(5) 0.1363(3) 0.40065(19) 1.000 0.0215(12) . .
O6 O Uani 0.5614(6) 0.0813(3) 0.28789(19) 1.000 0.0215(11) . .
O7 O Uani 0.5183(5) 0.1965(3) 0.1809(2) 1.000 0.0211(11) . .
O8 O Uani 0.4035(5) 0.6093(2) 0.27427(18) 1.000 0.0194(11) . .
N4 N Uani 0.4447(6) 0.4180(3) 0.32507(19) 1.000 0.0116(11) . .
N5 N Uani 0.3920(7) 0.6507(3) 0.1259(2) 1.000 0.0200(14) . .
N6 N Uani 0.5039(6) 0.8489(3) 0.1167(2) 1.000 0.0195(16) . .
C19 C Uani 0.4738(8) 0.3260(4) 0.3488(3) 1.000 0.0168(17) . .
C20 C Uani 0.4968(8) 0.2490(4) 0.3024(3) 1.000 0.0161(17) . .
C21 C Uani 0.4910(8) 0.2643(4) 0.2258(3) 1.000 0.0184(17) . .
C22 C Uani 0.4400(8) 0.3843(4) 0.1250(3) 1.000 0.0182(17) . .
C23 C Uani 0.4121(8) 0.4776(4) 0.1037(2) 1.000 0.0170(16) . .
C24 C Uani 0.4013(7) 0.5556(4) 0.1519(3) 1.000 0.0151(16) . .
C25 C Uani 0.4097(7) 0.5348(4) 0.2259(3) 1.000 0.0149(17) . .
C26 C Uani 0.4308(7) 0.4376(4) 0.2507(3) 1.000 0.0141(17) . .
C27 C Uani 0.4541(8) 0.3623(4) 0.1999(3) 1.000 0.0141(16) . .
C28 C Uani 0.5338(8) 0.1536(4) 0.3354(3) 1.000 0.0189(17) . .
C29 C Uani 0.4990(8) 0.5886(4) 0.3446(2) 1.000 0.0154(16) . .
C30 C Uani 0.4163(7) 0.4990(3) 0.3772(2) 1.000 0.0138(16) . .
C31 C Uani 0.5197(8) 0.4797(4) 0.4520(3) 1.000 0.0217(17) . .
C32 C Uani 0.2665(8) 0.7255(4) 0.1533(3) 1.000 0.0182(16) . .
C33 C Uani 0.3909(8) 0.8135(4) 0.1779(3) 1.000 0.0195(16) . .
C34 C Uani 0.6335(8) 0.7698(4) 0.0953(3) 1.000 0.0195(17) . .
C35 C Uani 0.5116(8) 0.6821(4) 0.0679(3) 1.000 0.0210(17) . .
C36 C Uani 0.6248(9) 0.9321(4) 0.1414(3) 1.000 0.0283(19) . .
O9 O Uani 0.6062(7) 0.2561(3) 0.5269(2) 1.000 0.0272(14) . .
O10 O Uani 0.8427(7) 0.4007(3) -0.0260(2) 1.000 0.0300(14) . .
H1 H Uiso 0.93760 0.34640 0.09630 1.000 0.0190 calc R
H2 H Uiso 0.89490 0.55640 0.25100 1.000 0.0290 calc R
H4 H Uiso 0.99130 0.32610 0.40500 1.000 0.0190 calc R
H11A H Uiso 1.07260 0.02030 0.11910 1.000 0.0220 calc R
H11B H Uiso 1.22750 0.09660 0.15750 1.000 0.0220 calc R
H12 H Uiso 0.81660 0.13950 0.11120 1.000 0.0210 calc R
H13A H Uiso 0.95460 0.23530 0.02100 1.000 0.0320 calc R
H13B H Uiso 1.02360 0.12530 0.01360 1.000 0.0320 calc R
H13C H Uiso 1.17440 0.20330 0.05200 1.000 0.0320 calc R
H14A H Uiso 1.31130 -0.05840 0.39140 1.000 0.0210 calc R
H14B H Uiso 1.27330 -0.02690 0.30740 1.000 0.0210 calc R
H15A H Uiso 1.03630 -0.14870 0.28490 1.000 0.0250 calc R
H15B H Uiso 1.23890 -0.19630 0.32050 1.000 0.0250 calc R
H16A H Uiso 0.79700 -0.15740 0.44800 1.000 0.0270 calc R
H16B H Uiso 0.75870 -0.12510 0.36420 1.000 0.0270 calc R
H17A H Uiso 0.82560 0.01420 0.43470 1.000 0.0220 calc R
H17B H Uiso 1.02770 -0.03210 0.47240 1.000 0.0220 calc R
H18A H Uiso 0.84740 -0.28340 0.32610 1.000 0.0470 calc R
H18B H Uiso 0.88160 -0.31510 0.41000 1.000 0.0470 calc R
H18C H Uiso 1.05500 -0.33030 0.35740 1.000 0.0470 calc R
H6 H Uiso 0.51270 0.09730 0.24590 1.000 0.0320 calc R
H19 H Uiso 0.47870 0.31380 0.39970 1.000 0.0200 calc R
H22 H Uiso 0.44980 0.33460 0.08990 1.000 0.0220 calc R
H29A H Uiso 0.48220 0.64420 0.37730 1.000 0.0190 calc R
H29B H Uiso 0.64340 0.57980 0.34090 1.000 0.0190 calc R
H30 H Uiso 0.27070 0.50820 0.38130 1.000 0.0170 calc R
H31A H Uiso 0.45690 0.42440 0.47400 1.000 0.0330 calc R
H31B H Uiso 0.50900 0.53680 0.48290 1.000 0.0330 calc R
H31C H Uiso 0.66050 0.46530 0.44790 1.000 0.0330 calc R
H32A H Uiso 0.19970 0.69990 0.19490 1.000 0.0220 calc R
H32B H Uiso 0.16250 0.74460 0.11440 1.000 0.0220 calc R
H33A H Uiso 0.30290 0.86550 0.19310 1.000 0.0230 calc R
H33B H Uiso 0.48540 0.79620 0.22030 1.000 0.0230 calc R
H34A H Uiso 0.72640 0.75090 0.13780 1.000 0.0230 calc R
H34B H Uiso 0.71350 0.79290 0.05630 1.000 0.0230 calc R
H35A H Uiso 0.42380 0.69920 0.02360 1.000 0.0250 calc R
H35B H Uiso 0.60130 0.62920 0.05530 1.000 0.0250 calc R
H36A H Uiso 0.71260 0.91440 0.18480 1.000 0.0420 calc R
H36B H Uiso 0.53770 0.98530 0.15340 1.000 0.0420 calc R
H36C H Uiso 0.70540 0.95260 0.10250 1.000 0.0420 calc R
H9A H Uiso 0.58(2) 0.207(7) 0.497(6) 1.000 0.21(7) . .
H9B H Uiso 0.727(4) 0.277(5) 0.539(4) 1.000 0.05(2) . .
H10A H Uiso 0.837(8) 0.444(3) 0.008(2) 1.000 0.029(16) . .
H10B H Uiso 0.720(5) 0.391(8) -0.044(5) 1.000 0.12(4) . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_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
F1 C5 1.358(6) . . yes
F2 C23 1.354(5) . . yes
O1 C10 1.213(7) . . yes
O2 C10 1.310(7) . . yes
O3 C3 1.270(7) . . yes
O4 C11 1.449(6) . . yes
O4 C7 1.362(6) . . yes
O2 H2 0.8400 . . no
O5 C28 1.220(7) . . yes
O6 C28 1.353(7) . . yes
O7 C21 1.275(7) . . yes
O8 C29 1.419(5) . . yes
O8 C25 1.365(6) . . yes
O6 H6 0.8400 . . no
O9 H9A 0.88(10) . . no
O9 H9B 0.87(4) . . no
O10 H10B 0.87(5) . . no
O10 H10A 0.87(4) . . no
N1 C12 1.487(6) . . yes
N1 C8 1.409(7) . . yes
N1 C1 1.336(7) . . yes
N2 C14 1.462(7) . . yes
N2 C17 1.475(7) . . yes
N2 C6 1.363(7) . . yes
N3 C18 1.453(7) . . yes
N3 C15 1.443(7) . . yes
N3 C16 1.463(7) . . yes
N4 C19 1.354(7) . . yes
N4 C26 1.389(7) . . yes
N4 C30 1.499(6) . . yes
N5 C24 1.399(7) . . yes
N5 C32 1.457(7) . . yes
N5 C35 1.463(7) . . yes
N6 C36 1.458(7) . . yes
N6 C34 1.477(7) . . yes
N6 C33 1.500(7) . . yes
C1 C2 1.371(8) . . no
C2 C10 1.505(8) . . no
C2 C3 1.414(8) . . no
C3 C9 1.449(8) . . no
C4 C5 1.361(8) . . no
C4 C9 1.403(8) . . no
C5 C6 1.416(8) . . no
C6 C7 1.391(8) . . no
C7 C8 1.404(8) . . no
C8 C9 1.401(8) . . no
C11 C12 1.525(8) . . no
C12 C13 1.528(7) . . no
C14 C15 1.504(8) . . no
C16 C17 1.518(8) . . no
C1 H1 0.9500 . . no
C4 H4 0.9500 . . no
C11 H11A 0.9900 . . no
C11 H11B 0.9900 . . no
C12 H12 1.0000 . . 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
C16 H16B 0.9900 . . no
C16 H16A 0.9900 . . no
C17 H17A 0.9900 . . no
C17 H17B 0.9900 . . no
C18 H18A 0.9800 . . no
C18 H18B 0.9800 . . no
C18 H18C 0.9800 . . no
C19 C20 1.383(8) . . no
C20 C28 1.464(8) . . no
C20 C21 1.422(8) . . no
C21 C27 1.451(8) . . no
C22 C27 1.405(8) . . no
C22 C23 1.357(8) . . no
C23 C24 1.403(7) . . no
C24 C25 1.387(8) . . no
C25 C26 1.423(8) . . no
C26 C27 1.418(8) . . no
C29 C30 1.507(7) . . no
C30 C31 1.507(7) . . no
C32 C33 1.523(8) . . no
C34 C35 1.525(8) . . no
C19 H19 0.9500 . . no
C22 H22 0.9500 . . no
C29 H29A 0.9900 . . no
C29 H29B 0.9900 . . no
C30 H30 1.0000 . . no
C31 H31C 0.9800 . . no
C31 H31A 0.9800 . . no
C31 H31B 0.9800 . . no
C32 H32B 0.9900 . . no
C32 H32A 0.9900 . . no
C33 H33A 0.9900 . . no
C33 H33B 0.9900 . . no
C34 H34A 0.9900 . . no
C34 H34B 0.9900 . . no
C35 H35A 0.9900 . . no
C35 H35B 0.9900 . . no
C36 H36B 0.9800 . . no
C36 H36C 0.9800 . . no
C36 H36A 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
C7 O4 C11 113.1(4) . . . yes
C10 O2 H2 109.00 . . . no
C25 O8 C29 113.8(4) . . . yes
C28 O6 H6 109.00 . . . no
H9A O9 H9B 123(10) . . . no
H10A O10 H10B 106(7) . . . no
C1 N1 C12 122.0(4) . . . yes
C8 N1 C12 117.8(4) . . . yes
C1 N1 C8 119.5(4) . . . yes
C6 N2 C14 122.2(4) . . . yes
C14 N2 C17 112.5(4) . . . yes
C6 N2 C17 123.7(4) . . . yes
C16 N3 C18 109.9(4) . . . yes
C15 N3 C16 111.9(4) . . . yes
C15 N3 C18 111.0(4) . . . yes
C19 N4 C26 119.7(4) . . . yes
C26 N4 C30 118.9(4) . . . yes
C19 N4 C30 121.3(4) . . . yes
C24 N5 C32 124.0(4) . . . yes
C24 N5 C35 121.2(4) . . . yes
C32 N5 C35 114.8(4) . . . yes
C33 N6 C34 108.3(4) . . . yes
C33 N6 C36 109.4(4) . . . yes
C34 N6 C36 109.9(4) . . . yes
N1 C1 C2 123.4(5) . . . yes
C3 C2 C10 120.7(5) . . . no
C1 C2 C3 121.2(5) . . . no
C1 C2 C10 118.1(5) . . . no
C2 C3 C9 115.6(5) . . . no
O3 C3 C9 120.8(5) . . . yes
O3 C3 C2 123.6(5) . . . yes
C5 C4 C9 119.4(5) . . . no
C4 C5 C6 124.3(5) . . . no
F1 C5 C4 118.6(5) . . . yes
F1 C5 C6 117.1(5) . . . yes
N2 C6 C5 122.6(5) . . . yes
N2 C6 C7 121.8(5) . . . yes
C5 C6 C7 115.6(5) . . . no
O4 C7 C8 122.1(5) . . . yes
O4 C7 C6 116.0(5) . . . yes
C6 C7 C8 121.7(5) . . . no
N1 C8 C9 119.4(5) . . . yes
N1 C8 C7 120.2(5) . . . yes
C7 C8 C9 120.5(5) . . . no
C3 C9 C8 121.1(5) . . . no
C4 C9 C8 118.7(5) . . . no
C3 C9 C4 120.2(5) . . . no
O1 C10 O2 122.0(5) . . . yes
O2 C10 C2 115.0(5) . . . yes
O1 C10 C2 123.0(5) . . . yes
O4 C11 C12 110.8(4) . . . yes
N1 C12 C13 112.6(4) . . . yes
C11 C12 C13 107.3(4) . . . no
N1 C12 C11 107.8(4) . . . yes
N2 C14 C15 109.9(4) . . . yes
N3 C15 C14 111.7(4) . . . yes
N3 C16 C17 110.7(4) . . . yes
N2 C17 C16 109.9(4) . . . yes
C2 C1 H1 118.00 . . . no
N1 C1 H1 118.00 . . . no
C9 C4 H4 120.00 . . . no
C5 C4 H4 120.00 . . . no
C12 C11 H11B 109.00 . . . no
O4 C11 H11A 109.00 . . . no
H11A C11 H11B 108.00 . . . no
O4 C11 H11B 109.00 . . . no
C12 C11 H11A 109.00 . . . no
N1 C12 H12 110.00 . . . no
C13 C12 H12 110.00 . . . no
C11 C12 H12 110.00 . . . no
C12 C13 H13C 109.00 . . . no
C12 C13 H13A 109.00 . . . no
H13B C13 H13C 110.00 . . . no
H13A C13 H13B 110.00 . . . no
C12 C13 H13B 109.00 . . . no
H13A C13 H13C 109.00 . . . no
N2 C14 H14A 110.00 . . . no
N2 C14 H14B 110.00 . . . no
H14A C14 H14B 108.00 . . . no
C15 C14 H14B 110.00 . . . no
C15 C14 H14A 110.00 . . . no
C14 C15 H15A 109.00 . . . no
H15A C15 H15B 108.00 . . . no
N3 C15 H15A 109.00 . . . no
N3 C15 H15B 109.00 . . . no
C14 C15 H15B 109.00 . . . no
N3 C16 H16B 110.00 . . . no
N3 C16 H16A 109.00 . . . no
C17 C16 H16B 110.00 . . . no
H16A C16 H16B 108.00 . . . no
C17 C16 H16A 110.00 . . . no
C16 C17 H17A 110.00 . . . no
N2 C17 H17A 110.00 . . . no
C16 C17 H17B 110.00 . . . no
N2 C17 H17B 110.00 . . . no
H17A C17 H17B 108.00 . . . no
H18B C18 H18C 109.00 . . . no
H18A C18 H18B 109.00 . . . no
N3 C18 H18A 110.00 . . . no
H18A C18 H18C 109.00 . . . no
N3 C18 H18B 109.00 . . . no
N3 C18 H18C 109.00 . . . no
N4 C19 C20 123.1(5) . . . yes
C21 C20 C28 122.2(5) . . . no
C19 C20 C21 120.2(5) . . . no
C19 C20 C28 117.6(5) . . . no
O7 C21 C27 120.4(5) . . . yes
C20 C21 C27 116.9(5) . . . no
O7 C21 C20 122.7(5) . . . yes
C23 C22 C27 118.9(5) . . . no
F2 C23 C22 117.8(4) . . . yes
C22 C23 C24 124.3(4) . . . no
F2 C23 C24 117.9(5) . . . yes
N5 C24 C23 120.7(5) . . . yes
C23 C24 C25 117.4(5) . . . no
N5 C24 C25 121.8(5) . . . yes
O8 C25 C26 120.9(5) . . . yes
O8 C25 C24 118.8(5) . . . yes
C24 C25 C26 120.3(5) . . . no
C25 C26 C27 119.8(5) . . . no
N4 C26 C25 119.7(5) . . . yes
N4 C26 C27 120.3(5) . . . yes
C22 C27 C26 119.0(5) . . . no
C21 C27 C22 121.2(5) . . . no
C21 C27 C26 119.8(5) . . . no
O5 C28 O6 119.6(5) . . . yes
O5 C28 C20 125.1(5) . . . yes
O6 C28 C20 115.3(5) . . . yes
O8 C29 C30 112.1(4) . . . yes
C29 C30 C31 110.6(4) . . . no
N4 C30 C29 106.6(3) . . . yes
N4 C30 C31 112.1(4) . . . yes
N5 C32 C33 110.4(4) . . . yes
N6 C33 C32 110.0(4) . . . yes
N6 C34 C35 111.3(4) . . . yes
N5 C35 C34 108.2(4) . . . yes
C20 C19 H19 118.00 . . . no
N4 C19 H19 118.00 . . . no
C23 C22 H22 121.00 . . . no
C27 C22 H22 120.00 . . . no
O8 C29 H29B 109.00 . . . no
O8 C29 H29A 109.00 . . . no
H29A C29 H29B 108.00 . . . no
C30 C29 H29A 109.00 . . . no
C30 C29 H29B 109.00 . . . no
N4 C30 H30 109.00 . . . no
C29 C30 H30 109.00 . . . no
C31 C30 H30 109.00 . . . no
C30 C31 H31A 110.00 . . . no
H31A C31 H31B 109.00 . . . no
H31A C31 H31C 109.00 . . . no
H31B C31 H31C 109.00 . . . no
C30 C31 H31B 109.00 . . . no
C30 C31 H31C 110.00 . . . no
N5 C32 H32A 110.00 . . . no
C33 C32 H32B 110.00 . . . no
N5 C32 H32B 110.00 . . . no
C33 C32 H32A 110.00 . . . no
H32A C32 H32B 108.00 . . . no
N6 C33 H33B 110.00 . . . no
C32 C33 H33A 110.00 . . . no
H33A C33 H33B 108.00 . . . no
C32 C33 H33B 110.00 . . . no
N6 C33 H33A 110.00 . . . no
N6 C34 H34A 109.00 . . . no
C35 C34 H34B 109.00 . . . no
H34A C34 H34B 108.00 . . . no
N6 C34 H34B 109.00 . . . no
C35 C34 H34A 109.00 . . . no
N5 C35 H35A 110.00 . . . no
C34 C35 H35B 110.00 . . . no
N5 C35 H35B 110.00 . . . no
C34 C35 H35A 110.00 . . . no
H35A C35 H35B 108.00 . . . no
N6 C36 H36B 109.00 . . . no
N6 C36 H36C 109.00 . . . no
H36A C36 H36C 109.00 . . . no
H36B C36 H36C 109.00 . . . no
H36A C36 H36B 109.00 . . . no
N6 C36 H36A 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
C7 O4 C11 C12 -54.9(5) . . . . no
C11 O4 C7 C6 -159.2(5) . . . . no
C11 O4 C7 C8 26.1(7) . . . . no
C29 O8 C25 C26 24.9(6) . . . . no
C29 O8 C25 C24 -153.1(4) . . . . no
C25 O8 C29 C30 -55.7(5) . . . . no
C1 N1 C12 C13 36.9(6) . . . . no
C1 N1 C8 C7 178.1(5) . . . . no
C12 N1 C8 C7 7.8(7) . . . . no
C8 N1 C12 C13 -153.0(4) . . . . no
C12 N1 C8 C9 -169.9(5) . . . . no
C8 N1 C12 C11 -34.9(6) . . . . no
C1 N1 C12 C11 155.0(4) . . . . no
C1 N1 C8 C9 0.5(7) . . . . no
C12 N1 C1 C2 170.8(5) . . . . no
C8 N1 C1 C2 0.8(7) . . . . no
C17 N2 C6 C7 -139.1(5) . . . . no
C17 N2 C14 C15 55.9(6) . . . . no
C14 N2 C6 C7 56.4(7) . . . . no
C6 N2 C14 C15 -138.0(5) . . . . no
C14 N2 C6 C5 -125.2(6) . . . . no
C17 N2 C6 C5 39.3(8) . . . . no
C6 N2 C17 C16 138.6(5) . . . . no
C14 N2 C17 C16 -55.6(6) . . . . no
C15 N3 C16 C17 -56.1(5) . . . . no
C18 N3 C15 C14 -179.9(4) . . . . no
C16 N3 C15 C14 57.0(6) . . . . no
C18 N3 C16 C17 -179.9(4) . . . . no
C26 N4 C30 C29 -33.8(5) . . . . no
C19 N4 C26 C25 -177.0(5) . . . . no
C19 N4 C30 C29 149.5(4) . . . . no
C19 N4 C26 C27 -2.3(7) . . . . no
C26 N4 C30 C31 -154.9(4) . . . . no
C30 N4 C19 C20 178.7(5) . . . . no
C30 N4 C26 C27 -179.1(4) . . . . no
C26 N4 C19 C20 2.0(8) . . . . no
C19 N4 C30 C31 28.3(6) . . . . no
C30 N4 C26 C25 6.2(6) . . . . no
C35 N5 C24 C23 -40.1(7) . . . . no
C32 N5 C24 C25 -43.1(7) . . . . no
C24 N5 C35 C34 -125.2(5) . . . . no
C35 N5 C24 C25 136.8(5) . . . . no
C32 N5 C24 C23 140.0(5) . . . . no
C35 N5 C32 C33 -54.6(6) . . . . no
C24 N5 C32 C33 125.3(5) . . . . no
C32 N5 C35 C34 54.7(6) . . . . no
C36 N6 C33 C32 -179.1(4) . . . . no
C36 N6 C34 C35 -179.0(4) . . . . no
C33 N6 C34 C35 61.5(5) . . . . no
C34 N6 C33 C32 -59.3(5) . . . . no
N1 C1 C2 C10 179.8(5) . . . . no
N1 C1 C2 C3 -2.3(8) . . . . no
C3 C2 C10 O1 -178.7(5) . . . . no
C1 C2 C3 C9 2.4(7) . . . . no
C3 C2 C10 O2 1.3(7) . . . . no
C10 C2 C3 O3 -0.4(8) . . . . no
C10 C2 C3 C9 -179.7(5) . . . . no
C1 C2 C10 O1 -0.8(8) . . . . no
C1 C2 C3 O3 -178.3(5) . . . . no
C1 C2 C10 O2 179.3(5) . . . . no
C2 C3 C9 C8 -1.2(7) . . . . no
O3 C3 C9 C8 179.4(5) . . . . no
O3 C3 C9 C4 2.5(8) . . . . no
C2 C3 C9 C4 -178.1(5) . . . . no
C9 C4 C5 C6 -0.2(9) . . . . no
C9 C4 C5 F1 178.2(5) . . . . no
C5 C4 C9 C3 177.3(5) . . . . no
C5 C4 C9 C8 0.3(8) . . . . no
F1 C5 C6 C7 -177.8(5) . . . . no
F1 C5 C6 N2 3.7(8) . . . . no
C4 C5 C6 N2 -177.8(5) . . . . no
C4 C5 C6 C7 0.7(8) . . . . no
C5 C6 C7 C8 -1.3(8) . . . . no
C5 C6 C7 O4 -176.1(5) . . . . no
N2 C6 C7 O4 2.5(8) . . . . no
N2 C6 C7 C8 177.2(5) . . . . no
C6 C7 C8 C9 1.4(8) . . . . no
C6 C7 C8 N1 -176.2(5) . . . . no
O4 C7 C8 N1 -1.8(8) . . . . no
O4 C7 C8 C9 175.9(5) . . . . no
C7 C8 C9 C4 -0.9(8) . . . . no
N1 C8 C9 C3 -0.2(8) . . . . no
C7 C8 C9 C3 -177.9(5) . . . . no
N1 C8 C9 C4 176.8(5) . . . . no
O4 C11 C12 N1 58.3(5) . . . . no
O4 C11 C12 C13 179.8(4) . . . . no
N2 C14 C15 N3 -55.9(6) . . . . no
N3 C16 C17 N2 54.5(6) . . . . no
N4 C19 C20 C28 178.1(5) . . . . no
N4 C19 C20 C21 0.2(8) . . . . no
C28 C20 C21 O7 -0.3(8) . . . . no
C21 C20 C28 O5 179.2(5) . . . . no
C19 C20 C28 O5 1.4(8) . . . . no
C19 C20 C21 C27 -1.9(8) . . . . no
C28 C20 C21 C27 -179.7(5) . . . . no
C19 C20 C21 O7 177.5(5) . . . . no
C21 C20 C28 O6 -0.2(8) . . . . no
C19 C20 C28 O6 -178.0(5) . . . . no
O7 C21 C27 C26 -177.8(5) . . . . no
C20 C21 C27 C22 -178.2(5) . . . . no
O7 C21 C27 C22 2.4(8) . . . . no
C20 C21 C27 C26 1.5(8) . . . . no
C27 C22 C23 C24 1.8(8) . . . . no
C27 C22 C23 F2 -177.6(5) . . . . no
C23 C22 C27 C21 -177.8(5) . . . . no
C23 C22 C27 C26 2.5(8) . . . . no
F2 C23 C24 N5 -7.0(7) . . . . no
C22 C23 C24 C25 -3.4(8) . . . . no
F2 C23 C24 C25 176.0(4) . . . . no
C22 C23 C24 N5 173.6(5) . . . . no
C23 C24 C25 C26 0.7(7) . . . . no
N5 C24 C25 C26 -176.3(5) . . . . no
N5 C24 C25 O8 1.7(7) . . . . no
C23 C24 C25 O8 178.7(4) . . . . no
C24 C25 C26 C27 3.4(7) . . . . no
C24 C25 C26 N4 178.2(4) . . . . no
O8 C25 C26 C27 -174.6(4) . . . . no
O8 C25 C26 N4 0.2(7) . . . . no
N4 C26 C27 C21 0.5(7) . . . . no
C25 C26 C27 C22 -5.0(7) . . . . no
N4 C26 C27 C22 -179.8(5) . . . . no
C25 C26 C27 C21 175.3(5) . . . . no
O8 C29 C30 C31 -179.5(4) . . . . no
O8 C29 C30 N4 58.4(5) . . . . no
N5 C32 C33 N6 55.4(5) . . . . no
N6 C34 C35 N5 -58.0(5) . . . . 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
F1 N2 2.771(5) . . no
F1 C17 2.802(7) . . no
F1 C18 3.134(7) . 2_756 no
F2 C35 2.759(7) . . no
F2 N5 2.756(5) . . no
F2 C36 3.288(7) . 2_645 no
F1 H18B 2.3500 . 2_756 no
F1 H17B 2.7000 . . no
F1 H17A 2.5200 . . no
F2 H35A 2.8200 . . no
F2 H36C 2.5600 . 2_645 no
F2 H35B 2.3400 . . no
O1 C35 3.386(7) . . no
O1 O10 2.832(5) . . no
O1 C23 3.344(7) . . no
O2 C32 3.405(7) . 1_655 no
O2 O3 2.521(6) . . no
O3 O2 2.521(6) . . no
O3 C30 3.297(6) . 1_655 no
O4 N2 2.709(5) . . no
O4 N1 2.837(5) . . no
O4 C36 3.380(7) . 1_545 no
O4 C14 2.919(7) . . no
O5 O9 2.853(6) . . no
O5 C5 3.308(7) . . no
O6 C7 3.234(7) . . no
O6 C14 3.303(7) . 1_455 no
O6 O7 2.528(6) . . no
O6 C6 3.265(7) . . no
O7 N1 3.209(6) . . no
O7 C12 3.327(7) . . no
O7 C11 3.352(7) . 1_455 no
O7 C8 3.376(7) . . no
O7 O6 2.528(6) . . no
O8 N4 2.812(5) . . no
O8 C33 3.332(7) . . no
O8 C32 2.829(7) . . no
O8 N5 2.782(5) . . no
O9 C31 3.415(7) . . no
O9 N3 2.913(6) . 2_756 no
O9 O5 2.853(6) . . no
O9 C15 3.293(7) . 2_756 no
O10 O1 2.832(5) . . no
O10 C33 3.304(7) . 2_645 no
O10 C32 3.403(7) . 2_645 no
O10 C1 3.336(7) . . no
O10 N6 2.834(6) . 2_645 no
O1 H13B 2.5500 . 2_755 no
O1 H35B 2.5100 . . no
O1 H1 2.4900 . . no
O1 H10A 1.99(4) . . no
O2 H18A 2.9100 . 1_565 no
O2 H32A 2.6300 . 1_655 no
O2 H34A 2.9100 . . no
O3 H2 1.7500 . . no
O3 H4 2.5300 . . no
O3 H30 2.4700 . 1_655 no
O3 H29B 2.6600 . . no
O4 H14B 2.4300 . . no
O4 H36A 2.8600 . 1_545 no
O5 H17A 2.5800 . . no
O5 H31B 2.6000 . 2_646 no
O5 H19 2.4900 . . no
O5 H9A 2.02(11) . . no
O6 H36B 2.8000 . 1_545 no
O6 H14B 2.5100 . 1_455 no
O7 H11B 2.4100 . 1_455 no
O7 H22 2.5500 . . no
O7 H12 2.6100 . . no
O7 H6 1.8200 . . no
O8 H32A 2.2800 . . no
O8 H33B 2.8400 . . no
O9 H19 2.5400 . . no
O9 H31A 2.6800 . . no
O9 H29A 2.4600 . 2_646 no
O10 H11A 2.4900 . 2_755 no
O10 H1 2.4000 . . no
O10 H13A 2.5400 . . no
O10 H32B 2.7000 . 2_645 no
N1 O7 3.209(6) . . no
N1 O4 2.837(5) . . no
N2 N3 2.835(6) . . no
N2 F1 2.771(5) . . no
N2 O4 2.709(5) . . no
N3 O9 2.913(6) . 2_746 no
N3 N2 2.835(6) . . no
N4 C3 3.355(7) . 1_455 no
N4 O8 2.812(5) . . no
N5 N6 2.854(6) . . no
N5 O8 2.782(5) . . no
N5 F2 2.756(5) . . no
N6 O10 2.834(6) . 2_655 no
N6 N5 2.854(6) . . no
N3 H9B 2.10(5) . 2_746 no
N6 H10B 2.01(7) . 2_655 no
C1 C22 3.424(8) . 1_655 no
C1 O10 3.336(7) . . no
C1 C22 3.511(8) . . no
C1 C27 3.453(8) . 1_655 no
C2 C25 3.579(8) . 1_655 no
C2 C26 3.371(8) . 1_655 no
C2 C27 3.382(8) . . no
C2 C27 3.498(8) . 1_655 no
C2 C22 3.535(8) . . no
C3 C26 3.294(7) . 1_655 no
C3 C27 3.555(8) . . no
C3 C26 3.583(7) . . no
C3 N4 3.355(7) . 1_655 no
C4 C20 3.520(8) . . no
C4 C19 3.597(8) . . no
C4 C28 3.573(8) . . no
C4 C19 3.332(8) . 1_655 no
C5 C28 3.374(8) . . no
C5 O5 3.308(7) . . no
C6 C28 3.464(8) . 1_655 no
C6 C28 3.430(8) . . no
C6 O6 3.265(7) . . no
C7 C28 3.552(8) . 1_655 no
C7 O6 3.234(7) . . no
C8 O7 3.376(7) . . no
C8 C20 3.432(8) . 1_655 no
C8 C21 3.409(8) . 1_655 no
C8 C21 3.472(8) . . no
C9 C21 3.514(8) . . no
C9 C19 3.346(8) . 1_655 no
C9 C20 3.405(8) . . no
C9 C20 3.481(8) . 1_655 no
C10 C25 3.468(8) . 1_655 no
C10 C23 3.471(8) . . no
C10 C24 3.491(8) . . no
C10 C24 3.380(8) . 1_655 no
C11 O7 3.352(7) . 1_655 no
C12 O7 3.327(7) . . no
C14 O6 3.303(7) . 1_655 no
C14 O4 2.919(7) . . no
C15 O9 3.293(7) . 2_746 no
C15 C33 3.483(8) . 1_645 no
C17 F1 2.802(7) . . no
C18 C29 3.453(9) . 1_545 no
C18 F1 3.134(7) . 2_746 no
C19 C9 3.346(8) . 1_455 no
C19 C4 3.332(8) . 1_455 no
C19 C4 3.597(8) . . no
C20 C4 3.520(8) . . no
C20 C8 3.432(8) . 1_455 no
C20 C9 3.481(8) . 1_455 no
C20 C9 3.405(8) . . no
C21 C9 3.514(8) . . no
C21 C8 3.472(8) . . no
C21 C8 3.409(8) . 1_455 no
C22 C1 3.511(8) . . no
C22 C1 3.424(8) . 1_455 no
C22 C2 3.535(8) . . no
C23 C10 3.471(8) . . no
C23 O1 3.344(7) . . no
C24 C10 3.380(8) . 1_455 no
C24 C10 3.491(8) . . no
C25 C10 3.468(8) . 1_455 no
C25 C2 3.579(8) . 1_455 no
C26 C2 3.371(8) . 1_455 no
C26 C3 3.294(7) . 1_455 no
C26 C3 3.583(7) . . no
C27 C1 3.453(8) . 1_455 no
C27 C2 3.382(8) . . no
C27 C3 3.555(8) . . no
C27 C2 3.498(8) . 1_455 no
C28 C6 3.430(8) . . no
C28 C5 3.374(8) . . no
C28 C4 3.573(8) . . no
C28 C6 3.464(8) . 1_455 no
C28 C7 3.552(8) . 1_455 no
C29 C18 3.453(9) . 1_565 no
C30 O3 3.297(6) . 1_455 no
C31 O9 3.415(7) . . no
C32 O8 2.829(7) . . no
C32 O10 3.403(7) . 2_655 no
C32 O2 3.405(7) . 1_455 no
C33 O10 3.304(7) . 2_655 no
C33 O8 3.332(7) . . no
C33 C15 3.483(8) . 1_465 no
C35 O1 3.386(7) . . no
C35 F2 2.759(7) . . no
C36 F2 3.288(7) . 2_655 no
C36 O4 3.380(7) . 1_565 no
C1 H13C 3.0100 . . no
C1 H10A 3.02(4) . . no
C1 H13A 2.7000 . . no
C3 H2 2.2700 . . no
C5 H17A 2.8200 . . no
C7 H14B 2.7600 . . no
C8 H11B 2.9100 . . no
C10 H10A 2.97(4) . . no
C13 H34B 3.0400 . 2_745 no
C13 H1 2.5600 . . no
C15 H33A 2.8900 . 1_645 no
C15 H9B 2.69(7) . 2_746 no
C18 H29B 2.7500 . 1_545 no
C18 H2 3.0500 . 1_545 no
C18 H9B 2.81(5) . 2_746 no
C19 H31A 2.6900 . . no
C19 H31C 2.8600 . . no
C21 H6 2.3400 . . no
C23 H35B 2.6500 . . no
C25 H32A 2.7200 . . no
C26 H29B 2.8700 . . no
C28 H14B 3.0700 . 1_455 no
C28 H9A 3.05(11) . . no
C29 H18A 2.9900 . 1_565 no
C29 H18B 3.0500 . 1_565 no
C31 H14A 3.0400 . 2_756 no
C31 H19 2.4900 . . no
C32 H10B 3.05(10) . 2_655 no
C33 H10B 2.73(9) . 2_655 no
C33 H15B 2.9100 . 1_465 no
C34 H10B 2.99(7) . 2_655 no
C36 H10B 2.86(7) . 2_655 no
H1 O1 2.4900 . . no
H1 C13 2.5600 . . no
H1 O10 2.4000 . . no
H1 H10A 2.1700 . . no
H1 H13A 2.0800 . . no
H2 C3 2.2700 . . no
H2 O3 1.7500 . . no
H2 H29B 2.5000 . . no
H2 C18 3.0500 . 1_565 no
H4 O3 2.5300 . . no
H6 H36B 2.3200 . 1_545 no
H6 H11B 2.4000 . 1_455 no
H6 O7 1.8200 . . no
H6 C21 2.3400 . . no
H9A O5 2.02(11) . . no
H9A H31B 2.4700 . 2_646 no
H9A H29A 2.5400 . 2_646 no
H9A C28 3.05(11) . . no
H9A H19 2.3700 . . no
H9B C15 2.69(7) . 2_756 no
H9B C18 2.81(5) . 2_756 no
H9B H15B 2.6000 . 2_756 no
H9B N3 2.10(5) . 2_756 no
H10A O1 1.99(4) . . no
H10A C1 3.02(4) . . no
H10A C10 2.97(4) . . no
H10A H1 2.1700 . . no
H10B H32B 2.5700 . 2_645 no
H10B N6 2.01(8) . 2_645 no
H10B C32 3.05(10) . 2_645 no
H10B C36 2.86(7) . 2_645 no
H10B C34 2.99(8) . 2_645 no
H10B C33 2.73(9) . 2_645 no
H11A O10 2.4900 . 2_745 no
H11A H13B 2.4200 . . no
H11B C8 2.9100 . . no
H11B O7 2.4100 . 1_655 no
H11B H6 2.4000 . 1_655 no
H11B H13C 2.4400 . . no
H12 O7 2.6100 . . no
H13A H32B 2.5400 . 2_645 no
H13A O10 2.5400 . . no
H13A C1 2.7000 . . no
H13A H1 2.0800 . . no
H13B H11A 2.4200 . . no
H13B O1 2.5500 . 2_745 no
H13C C1 3.0100 . . no
H13C H11B 2.4400 . . no
H13C H34B 2.5200 . 2_745 no
H14A C31 3.0400 . 2_746 no
H14A H17B 2.5600 . . no
H14B O4 2.4300 . . no
H14B C7 2.7600 . . no
H14B C28 3.0700 . 1_655 no
H14B O6 2.5100 . 1_655 no
H14B H33A 2.6000 . 1_645 no
H15A H18A 2.4200 . . no
H15A H33A 2.5900 . 1_645 no
H15A H16B 2.5000 . . no
H15B H18C 2.3700 . . no
H15B H33A 2.5700 . 1_645 no
H15B C33 2.9100 . 1_645 no
H15B H33B 2.6000 . 1_645 no
H15B H9B 2.6000 . 2_746 no
H16A H18B 2.3800 . . no
H16A H31A 2.5900 . 2_646 no
H16B H18A 2.3900 . . no
H16B H15A 2.5000 . . no
H17A F1 2.5200 . . no
H17A O5 2.5800 . . no
H17A C5 2.8200 . . no
H17B F1 2.7000 . . no
H17B H14A 2.5600 . . no
H17B H31C 2.4500 . 2_746 no
H18A C29 2.9900 . 1_545 no
H18A H29B 2.3700 . 1_545 no
H18A H15A 2.4200 . . no
H18A H16B 2.3900 . . no
H18A O2 2.9100 . 1_545 no
H18B C29 3.0500 . 1_545 no
H18B H16A 2.3800 . . no
H18B F1 2.3500 . 2_746 no
H18B H29B 2.4300 . 1_545 no
H18C H15B 2.3700 . . no
H19 H9A 2.3700 . . no
H19 H31A 2.0700 . . no
H19 C31 2.4900 . . no
H19 O5 2.4900 . . no
H19 O9 2.5400 . . no
H19 H31C 2.5500 . . no
H22 O7 2.5500 . . no
H29A H31B 2.4400 . . no
H29A O9 2.4600 . 2_656 no
H29A H9A 2.5400 . 2_656 no
H29B C18 2.7500 . 1_565 no
H29B H18A 2.3700 . 1_565 no
H29B C26 2.8700 . . no
H29B H2 2.5000 . . no
H29B O3 2.6600 . . no
H29B H31C 2.5200 . . no
H29B H18B 2.4300 . 1_565 no
H30 O3 2.4700 . 1_455 no
H31A C19 2.6900 . . no
H31A O9 2.6800 . . no
H31A H19 2.0700 . . no
H31A H16A 2.5900 . 2_656 no
H31B H29A 2.4400 . . no
H31B O5 2.6000 . 2_656 no
H31B H9A 2.4700 . 2_656 no
H31C H19 2.5500 . . no
H31C C19 2.8600 . . no
H31C H29B 2.5200 . . no
H31C H17B 2.4500 . 2_756 no
H32A O2 2.6300 . 1_455 no
H32A C25 2.7200 . . no
H32A O8 2.2800 . . no
H32B H10B 2.5700 . 2_655 no
H32B O10 2.7000 . 2_655 no
H32B H13A 2.5400 . 2_655 no
H33A H14B 2.6000 . 1_465 no
H33A H15A 2.5900 . 1_465 no
H33A H15B 2.5700 . 1_465 no
H33A H36B 2.4500 . . no
H33A C15 2.8900 . 1_465 no
H33B O8 2.8400 . . no
H33B H15B 2.6000 . 1_465 no
H33B H34A 2.4100 . . no
H33B H36A 2.3700 . . no
H34A H33B 2.4100 . . no
H34A H36A 2.4300 . . no
H34A O2 2.9100 . . no
H34B H13C 2.5200 . 2_755 no
H34B H36C 2.3700 . . no
H34B C13 3.0400 . 2_755 no
H35A F2 2.8200 . . no
H35B O1 2.5100 . . no
H35B C23 2.6500 . . no
H35B F2 2.3400 . . no
H36A O4 2.8600 . 1_565 no
H36A H33B 2.3700 . . no
H36A H34A 2.4300 . . no
H36B O6 2.8000 . 1_565 no
H36B H33A 2.4500 . . no
H36B H6 2.3200 . 1_565 no
H36C H34B 2.3700 . . no
H36C F2 2.5600 . 2_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
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
O2 H2 O3 0.8400 1.7500 2.521(6) 152.00 . yes
O6 H6 O7 0.8400 1.8200 2.528(6) 140.00 . yes
O9 H9A O5 0.88(10) 2.02(11) 2.853(6) 157(10) . yes
O9 H9B N3 0.87(4) 2.10(5) 2.913(6) 155(6) 2_756 yes
O10 H10A O1 0.87(4) 1.99(4) 2.832(5) 164(4) . yes
O10 H10B N6 0.87(5) 2.01(8) 2.834(6) 158(9) 2_645 yes
C1 H1 O1 0.9500 2.4900 2.817(7) 100.00 . yes
C1 H1 O10 0.9500 2.4000 3.336(7) 167.00 . yes
C11 H11A O10 0.9900 2.4900 3.430(7) 159.00 2_745 yes
C11 H11B O7 0.9900 2.4100 3.352(7) 160.00 1_655 yes
C13 H13A O10 0.9800 2.5400 3.482(7) 162.00 . yes
C13 H13B O1 0.9800 2.5500 3.458(7) 153.00 2_745 yes
C14 H14B O4 0.9900 2.4300 2.919(7) 110.00 . yes
C14 H14B O6 0.9900 2.5100 3.303(7) 137.00 1_655 yes
C17 H17A O5 0.9900 2.5800 3.514(7) 157.00 . yes
C18 H18B F1 0.9800 2.3500 3.134(7) 137.00 2_746 yes
C19 H19 O5 0.9500 2.4900 2.816(7) 100.00 . yes
C19 H19 O9 0.9500 2.5400 3.452(7) 160.00 . yes
C29 H29A O9 0.9900 2.4600 3.432(7) 167.00 2_656 yes
C30 H30 O3 1.0000 2.4700 3.297(6) 140.00 1_455 yes
C31 H31B O5 0.9800 2.6000 3.526(7) 158.00 2_656 yes
C32 H32A O8 0.9900 2.2800 2.829(7) 114.00 . yes
C35 H35B F2 0.9900 2.3400 2.759(7) 105.00 . yes
C35 H35B O1 0.9900 2.5100 3.386(7) 147.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===END
_database_code_depnum_ccdc_archive 'CCDC 983847'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelxl

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            'Levofloxacin Malonic Acid Hydrate'
_chemical_melting_point          ?
_chemical_formula_moiety         
'C18 H21 F N3 O4,  0.79(C3 O4),  0.21(C2 O2),  0.21(C O2), O'
_chemical_formula_structural     ?
_chemical_formula_sum            'C21 H21 F N3 O9'
_chemical_formula_iupac          ?
_chemical_formula_weight         478.41
_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 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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 0.0033 0.0016 '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  'C 2y'
_symmetry_space_group_name_H-M   'C 2'
_symmetry_Int_Tables_number      5

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,-z

_cell_length_a                   17.856(3)
_cell_length_b                   6.989(1)
_cell_length_c                   36.502(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.282(6)
_cell_angle_gamma                90
_cell_volume                     4495.6(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12863
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      27.5
_cell_special_details            
;
;

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1992
_exptl_absorpt_coefficient_mu    0.117
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# 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,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.986

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_source                   MicroMax003_Mo
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_specimen_support Loop
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_details      
;
scan:
	Number of images: 200
	           Slice: -30.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 25.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 60.0000
	             Phi: 0.0000
	             XTD: 45.0000
	          2theta: -20.0000
scan:
	Number of images: 200
	           Slice: -30.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 25.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 60.0000
	             Phi: 90.0000
	             XTD: 45.0000
	          2theta: -20.0000
scan:
	Number of images: 200
	           Slice: -110.0000 - -10.0000
	     Image width: 0.5000
	        Exp time: 25.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -60.0000
	             Phi: 180.0000
	             XTD: 45.0000
	          2theta: -20.0000
scan:
	Number of images: 200
	           Slice: -110.0000 - -10.0000
	     Image width: 0.5000
	        Exp time: 25.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -60.0000
	             Phi: 270.0000
	             XTD: 45.0000
	          2theta: -20.0000

;
_diffrn_orient_matrix_UB_11      0.002649
_diffrn_orient_matrix_UB_12      0.023438
_diffrn_orient_matrix_UB_13      0.027204
_diffrn_orient_matrix_UB_21      -0.056679
_diffrn_orient_matrix_UB_22      -0.000742
_diffrn_orient_matrix_UB_23      -0.003152
_diffrn_orient_matrix_UB_31      0.000738
_diffrn_orient_matrix_UB_32      -0.141150
_diffrn_orient_matrix_UB_33      0.004534
_diffrn_orient_matrix_type       XPlain
_diffrn_reflns_transf_matrix_11  0.002649
_diffrn_reflns_transf_matrix_12  0.023438
_diffrn_reflns_transf_matrix_13  0.027204
_diffrn_reflns_transf_matrix_21  -0.056679
_diffrn_reflns_transf_matrix_22  -0.000742
_diffrn_reflns_transf_matrix_23  -0.003152
_diffrn_reflns_transf_matrix_31  0.000738
_diffrn_reflns_transf_matrix_32  -0.141150
_diffrn_reflns_transf_matrix_33  0.004534


# number of measured reflections (redundant set)
_diffrn_reflns_number            18183
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_sigmaI/netI    0.1307
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.13
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             9736
# number of observed reflections (> n sig(I))
_reflns_number_gt                4725
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  'PLATON (Spek, 2003)'


#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs 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     
'W=1/[Σ²(FO²)+(0.1692P)²] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed


# 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    mixed

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(10)

# Permitted for _chemical_absolute_configuration:
# Absolute configuration details
# rm   = Det. by chiral ref. mol. with known abs.conf
# ad   = Det. by anomalous dispersion
# rmad = Det. by 'rm' and 'ad'
# syn  = Det. with reference to synthesis
# unk  = Unknown/Arbitrary
_chemical_absolute_configuration unk

_refine_ls_number_reflns         9736
_refine_ls_number_parameters     598
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.1829
_refine_ls_R_factor_gt           0.0963
_refine_ls_wR_factor_ref         0.3253
_refine_ls_wR_factor_gt          0.2613
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.172

#===============================================================================

# 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
F1 F Uani 0.5103(2) 0.5186(11) 0.45558(12) 1.000 0.0695(18) . .
O1 O Uani 0.9695(3) 0.5401(13) 0.55152(18) 1.000 0.081(3) . .
O2 O Uani 0.8797(3) 0.5377(12) 0.58541(16) 1.000 0.076(3) . .
O3 O Uani 0.7421(3) 0.5242(12) 0.55418(14) 1.000 0.065(2) . .
O4 O Uani 0.7130(3) 0.5457(12) 0.38740(13) 1.000 0.060(2) . .
N1 N Uani 0.8166(3) 0.5477(11) 0.45401(15) 1.000 0.046(2) . .
N2 N Uani 0.5606(3) 0.5187(13) 0.38625(16) 1.000 0.058(2) . .
N3 N Uani 0.4679(4) 0.4895(17) 0.31635(18) 1.000 0.074(3) . .
C1 C Uani 0.8647(4) 0.5423(13) 0.4856(2) 1.000 0.048(3) . .
C2 C Uani 0.8436(4) 0.5354(14) 0.5200(2) 1.000 0.048(2) . .
C3 C Uani 0.7657(4) 0.5305(14) 0.52332(19) 1.000 0.048(3) . .
C4 C Uani 0.6330(4) 0.5246(14) 0.48829(19) 1.000 0.048(3) . .
C5 C Uani 0.5855(3) 0.5249(14) 0.4550(2) 1.000 0.046(3) . .
C6 C Uani 0.6096(3) 0.5275(15) 0.42068(19) 1.000 0.048(2) . .
C7 C Uani 0.6885(4) 0.5423(13) 0.42085(19) 1.000 0.046(3) . .
C8 C Uani 0.7387(3) 0.5424(13) 0.45430(19) 1.000 0.042(2) . .
C9 C Uani 0.7114(3) 0.5302(13) 0.48822(17) 1.000 0.039(2) . .
C10 C Uani 0.9033(5) 0.5352(16) 0.5531(2) 1.000 0.062(3) . .
C11 C Uani 0.7854(4) 0.6386(15) 0.3894(2) 1.000 0.058(3) . .
C12 C Uani 0.8440(4) 0.5446(15) 0.4176(2) 1.000 0.055(3) . .
C13 C Uani 0.8641(6) 0.3469(17) 0.4074(3) 1.000 0.073(4) . .
C14 C Uani 0.5556(4) 0.6752(15) 0.3604(2) 1.000 0.058(3) . .
C15 C Uani 0.5387(5) 0.6088(17) 0.3221(2) 1.000 0.072(4) . .
C16 C Uani 0.4750(5) 0.3241(18) 0.3437(3) 1.000 0.076(4) . .
C17 C Uani 0.4913(4) 0.4036(15) 0.3821(2) 1.000 0.057(3) . .
C18 C Uani 0.4469(7) 0.428(3) 0.2769(3) 1.000 0.116(7) . .
F2 F Uani 0.5398(2) 0.5201(10) 0.04567(12) 1.000 0.0668(18) . .
O5 O Uani 0.9349(3) 0.4976(13) -0.05179(17) 1.000 0.079(3) . .
O6 O Uani 0.8199(4) 0.5008(12) -0.08540(14) 1.000 0.074(2) . .
O7 O Uani 0.7050(3) 0.5119(11) -0.05383(13) 1.000 0.063(2) . .
O8 O Uani 0.7890(2) 0.4895(12) 0.11259(13) 1.000 0.059(2) . .
N4 N Uani 0.8475(3) 0.4888(11) 0.04588(15) 1.000 0.046(2) . .
N5 N Uani 0.6373(3) 0.5194(13) 0.11444(17) 1.000 0.058(2) . .
N6 N Uani 0.5948(4) 0.5558(13) 0.18530(19) 1.000 0.060(3) . .
C19 C Uani 0.8742(4) 0.4936(12) 0.01408(19) 1.000 0.044(2) . .
C20 C Uani 0.8295(4) 0.4981(13) -0.0198(2) 1.000 0.043(2) . .
C21 C Uani 0.7495(4) 0.5048(14) -0.02239(19) 1.000 0.047(3) . .
C22 C Uani 0.6411(4) 0.5165(14) 0.01233(19) 1.000 0.048(2) . .
C23 C Uani 0.6157(3) 0.5164(14) 0.0455(2) 1.000 0.046(2) . .
C24 C Uani 0.6631(4) 0.5074(14) 0.08043(19) 1.000 0.047(2) . .
C25 C Uani 0.7401(3) 0.4939(13) 0.07927(18) 1.000 0.044(2) . .
C26 C Uani 0.7684(4) 0.4938(12) 0.04584(18) 1.000 0.042(2) . .
C27 C Uani 0.7192(3) 0.5057(13) 0.01208(19) 1.000 0.043(2) . .
C28 C Uani 0.8666(5) 0.4981(15) -0.0534(2) 1.000 0.058(3) . .
C29 C Uani 0.8591(4) 0.3939(15) 0.1098(2) 1.000 0.055(3) . .
C30 C Uani 0.8992(4) 0.4925(14) 0.08146(19) 1.000 0.048(3) . .
C31 C Uani 0.9258(5) 0.6899(16) 0.0913(2) 1.000 0.067(4) . .
C32 C Uani 0.6473(4) 0.3598(15) 0.1394(2) 1.000 0.057(3) . .
C33 C Uani 0.6597(5) 0.4305(17) 0.1792(2) 1.000 0.069(4) . .
C34 C Uani 0.5844(5) 0.7148(16) 0.1578(3) 1.000 0.071(4) . .
C35 C Uani 0.5725(5) 0.6377(15) 0.1189(2) 1.000 0.062(3) . .
C36 C Uani 0.6057(7) 0.624(2) 0.2249(3) 1.000 0.096(5) . .
O13 O Uiso 0.6714(8) 0.890(3) 0.3052(4) 1.000 0.171(5) . .
O14 O Uiso 0.5955(10) 1.129(3) 0.2823(5) 1.000 0.207(6) . .
O15B O Uiso 0.8499(9) 1.221(3) 0.3156(4) 0.61(4) 0.086(6) . .
O16B O Uiso 0.7992(10) 0.925(4) 0.3194(6) 0.61(4) 0.117(8) . .
C40 C Uiso 0.6580(11) 1.062(3) 0.3000(5) 1.000 0.141(6) . .
C41B C Uiso 0.7171(17) 1.238(5) 0.3083(10) 0.61(4) 0.126(10) . .
C42B C Uiso 0.7963(13) 1.107(5) 0.3146(8) 0.61(4) 0.078(7) . .
O15A O Uiso 0.852(3) 1.319(11) 0.3167(12) 0.39(4) 0.184(19) . .
O16A O Uiso 0.8078(10) 1.020(5) 0.3339(8) 0.39(4) 0.085(9) . .
C41A C Uiso 0.727(2) 1.196(7) 0.2935(13) 0.39(4) 0.102(13) . .
C42A C Uiso 0.802(3) 1.187(9) 0.3198(11) 0.39(4) 0.094(13) . .
O9B O Uiso 0.2288(9) 0.474(3) 0.2065(5) 0.58(3) 0.099(6) . .
O10B O Uiso 0.3142(13) 0.644(4) 0.1849(8) 0.58(3) 0.138(8) . .
O11B O Uiso 0.4257(11) 0.543(4) 0.1702(6) 0.58(3) 0.116(8) . .
O12B O Uiso 0.4603(10) 0.228(4) 0.1848(5) 0.58(3) 0.118(7) . .
C37B C Uiso 0.2941(17) 0.445(5) 0.1912(8) 0.58(3) 0.110(10) . .
C38B C Uiso 0.3419(16) 0.270(5) 0.1903(8) 0.58(3) 0.111(10) . .
C39B C Uiso 0.4157(12) 0.373(4) 0.1819(5) 0.58(3) 0.068(6) . .
O9A O Uiso 0.251(2) 0.422(7) 0.2202(13) 0.42(3) 0.191(17) . .
O10A O Uiso 0.3073(14) 0.693(4) 0.2035(8) 0.42(3) 0.118(9) . .
C37A C Uiso 0.2883(10) 0.526(4) 0.1987(5) 0.42(3) 0.045(5) . .
C38A C Uiso 0.3382(13) 0.358(4) 0.1857(6) 0.42(3) 0.050(6) . .
O11A O Uiso 0.4216(15) 0.651(5) 0.1843(8) 0.42(3) 0.126(10) . .
O12A O Uiso 0.4719(10) 0.338(3) 0.1830(4) 0.42(3) 0.065(6) . .
C39A C Uiso 0.4307(17) 0.461(6) 0.1794(9) 0.42(3) 0.065(8) . .
O17A O Uiso 0.4641(15) -0.050(5) 0.2429(11) 0.59(5) 0.209(17) . .
O18A O Uiso 0.849(3) 0.521(10) 0.289(2) 0.74(4) 0.49(4) . .
O17B O Uiso 0.470(3) -0.021(10) 0.209(2) 0.41(5) 0.26(3) . .
O18B O Uiso 0.826(2) 0.486(8) 0.2535(12) 0.26(4) 0.13(2) . .
H1 H Uiso 0.91630 0.54320 0.48440 1.000 0.0580 calc .
H2 H Uiso 0.83320 0.54180 0.58210 1.000 0.1130 calc .
H3 H Uiso 0.431(5) 0.562(10) 0.3214(7) 1.000 0.0890 calc .
H4 H Uiso 0.61380 0.52070 0.51050 1.000 0.0570 calc .
H11A H Uiso 0.78060 0.77200 0.39590 1.000 0.0700 calc .
H11B H Uiso 0.80140 0.63350 0.36520 1.000 0.0700 calc .
H12 H Uiso 0.89030 0.62240 0.42000 1.000 0.0650 calc .
H13A H Uiso 0.90220 0.29590 0.42650 1.000 0.1090 calc .
H13B H Uiso 0.88330 0.34990 0.38430 1.000 0.1090 calc .
H13C H Uiso 0.81970 0.26740 0.40480 1.000 0.1090 calc .
H14A H Uiso 0.60330 0.74450 0.36400 1.000 0.0700 calc .
H14B H Uiso 0.51610 0.76260 0.36520 1.000 0.0700 calc .
H15A H Uiso 0.58090 0.53340 0.31630 1.000 0.0860 calc .
H15B H Uiso 0.53210 0.71790 0.30550 1.000 0.0860 calc .
H16A H Uiso 0.42820 0.25110 0.34050 1.000 0.0910 calc .
H16B H Uiso 0.51580 0.23960 0.33930 1.000 0.0910 calc .
H17A H Uiso 0.44920 0.48220 0.38690 1.000 0.0690 calc .
H17B H Uiso 0.49760 0.29980 0.40000 1.000 0.0690 calc .
H18A H Uiso 0.45420 0.53300 0.26090 1.000 0.1740 calc .
H18B H Uiso 0.39460 0.38970 0.27240 1.000 0.1740 calc .
H18C H Uiso 0.47830 0.32280 0.27220 1.000 0.1740 calc .
H6 H Uiso 0.77590 0.50010 -0.08150 1.000 0.1100 calc .
H6N H Uiso 0.545(5) 0.463(15) 0.183(2) 1.000 0.08(3) . .
H19 H Uiso 0.92650 0.49380 0.01500 1.000 0.0530 calc .
H22 H Uiso 0.60710 0.52350 -0.00980 1.000 0.0570 calc .
H29A H Uiso 0.84890 0.26170 0.10260 1.000 0.0650 calc .
H29B H Uiso 0.89160 0.39470 0.13390 1.000 0.0650 calc .
H30 H Uiso 0.94380 0.41540 0.07860 1.000 0.0580 calc .
H31A H Uiso 0.88310 0.76970 0.09370 1.000 0.1000 calc .
H31B H Uiso 0.95150 0.73990 0.07220 1.000 0.1000 calc .
H31C H Uiso 0.96010 0.68780 0.11450 1.000 0.1000 calc .
H32A H Uiso 0.69070 0.28480 0.13500 1.000 0.0680 calc .
H32B H Uiso 0.60270 0.27850 0.13500 1.000 0.0680 calc .
H33A H Uiso 0.66340 0.32230 0.19610 1.000 0.0820 calc .
H33B H Uiso 0.70680 0.50210 0.18430 1.000 0.0820 calc .
H34A H Uiso 0.62890 0.79670 0.16160 1.000 0.0850 calc .
H34B H Uiso 0.54090 0.79130 0.16150 1.000 0.0850 calc .
H35A H Uiso 0.52630 0.56230 0.11440 1.000 0.0740 calc .
H35B H Uiso 0.56770 0.74240 0.10120 1.000 0.0740 calc .
H36A H Uiso 0.64310 0.72340 0.22830 1.000 0.1440 calc .
H36B H Uiso 0.62230 0.51880 0.24120 1.000 0.1440 calc .
H36C H Uiso 0.55850 0.67210 0.23050 1.000 0.1440 calc .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_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
F1 C5 1.347(7) . . yes
F2 C23 1.357(7) . . yes
O1 C10 1.193(11) . . yes
O2 C10 1.315(10) . . yes
O3 C3 1.266(9) . . yes
O4 C11 1.438(10) . . yes
O4 C7 1.362(8) . . yes
O2 H2 0.8200 . . no
O5 C28 1.212(11) . . yes
O6 C28 1.321(10) . . yes
O7 C21 1.287(8) . . yes
O8 C25 1.378(8) . . yes
O8 C29 1.437(10) . . yes
O6 H6 0.8200 . . no
O13 C40 1.23(3) . . yes
O14 C40 1.28(3) . . yes
O15A C42A 1.30(9) . . yes
O15B C42B 1.24(3) . . yes
O16A C42A 1.27(7) . . yes
O16B C42B 1.28(4) . . yes
O9B C37B 1.39(3) . . yes
O10B C37B 1.46(4) . . yes
O11B C39B 1.29(4) . . yes
O12B C39B 1.28(4) . . yes
O9A C37A 1.33(5) . . yes
O10A C37A 1.22(4) . . yes
N1 C12 1.489(9) . . yes
N1 C1 1.323(9) . . yes
N1 C8 1.393(8) . . yes
N2 C6 1.412(9) . . yes
N2 C14 1.438(12) . . yes
N2 C17 1.463(11) . . yes
N3 C16 1.519(16) . . yes
N3 C15 1.501(13) . . yes
N3 C18 1.492(14) . . yes
O11A C39A 1.35(5) . . yes
O12A C39A 1.13(4) . . yes
N3 H3 0.87(8) . . no
N4 C26 1.413(9) . . yes
N4 C19 1.325(9) . . yes
N4 C30 1.467(9) . . yes
N5 C35 1.453(12) . . yes
N5 C32 1.433(12) . . yes
N5 C24 1.395(9) . . yes
N6 C36 1.505(13) . . yes
N6 C34 1.489(14) . . yes
N6 C33 1.498(13) . . yes
N6 H6N 1.09(9) . . no
C1 C2 1.369(10) . . no
C2 C3 1.416(10) . . no
C2 C10 1.477(11) . . no
C3 C9 1.477(9) . . no
C4 C9 1.401(9) . . no
C4 C5 1.365(10) . . no
C5 C6 1.389(10) . . no
C6 C7 1.412(9) . . no
C7 C8 1.393(10) . . no
C8 C9 1.405(9) . . no
C11 C12 1.496(11) . . no
C12 C13 1.490(15) . . no
C14 C15 1.458(11) . . no
C16 C17 1.492(13) . . no
C1 H1 0.9300 . . no
C4 H4 0.9300 . . no
C11 H11B 0.9700 . . no
C11 H11A 0.9700 . . no
C12 H12 0.9800 . . no
C13 H13B 0.9600 . . no
C13 H13C 0.9600 . . no
C13 H13A 0.9600 . . no
C14 H14A 0.9700 . . no
C14 H14B 0.9700 . . no
C15 H15B 0.9700 . . no
C15 H15A 0.9700 . . no
C16 H16B 0.9700 . . no
C16 H16A 0.9700 . . no
C17 H17B 0.9700 . . no
C17 H17A 0.9700 . . no
C18 H18B 0.9600 . . no
C18 H18C 0.9600 . . no
C18 H18A 0.9600 . . no
C19 C20 1.360(10) . . no
C20 C21 1.417(10) . . no
C20 C28 1.485(11) . . no
C21 C27 1.448(10) . . no
C22 C27 1.398(9) . . no
C22 C23 1.360(10) . . no
C23 C24 1.414(10) . . no
C24 C25 1.386(9) . . no
C25 C26 1.394(9) . . no
C26 C27 1.396(9) . . no
C29 C30 1.516(11) . . no
C30 C31 1.484(14) . . no
C32 C33 1.517(11) . . no
C34 C35 1.502(13) . . no
C19 H19 0.9300 . . no
C22 H22 0.9300 . . no
C29 H29B 0.9700 . . no
C29 H29A 0.9700 . . no
C30 H30 0.9800 . . no
C31 H31A 0.9600 . . no
C31 H31C 0.9600 . . no
C31 H31B 0.9600 . . no
C32 H32A 0.9700 . . no
C32 H32B 0.9700 . . no
C33 H33A 0.9700 . . no
C33 H33B 0.9700 . . no
C34 H34A 0.9700 . . no
C34 H34B 0.9700 . . no
C35 H35B 0.9700 . . no
C35 H35A 0.9700 . . no
C36 H36B 0.9600 . . no
C36 H36A 0.9600 . . no
C36 H36C 0.9600 . . no
C40 C41A 1.60(5) . . no
C40 C41B 1.62(4) . . no
C41A C42A 1.52(6) . . no
C41B C42B 1.67(4) . . no
C37B C38B 1.50(5) . . no
C38B C39B 1.58(4) . . no
C37A C38A 1.59(4) . . 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
C7 O4 C11 112.2(6) . . . yes
C10 O2 H2 109.00 . . . no
C25 O8 C29 112.5(5) . . . yes
C28 O6 H6 109.00 . . . no
C1 N1 C8 120.1(6) . . . yes
C8 N1 C12 118.6(5) . . . yes
C1 N1 C12 121.2(6) . . . yes
C6 N2 C17 120.6(6) . . . yes
C6 N2 C14 121.0(8) . . . yes
C14 N2 C17 112.9(6) . . . yes
C15 N3 C18 111.7(8) . . . yes
C15 N3 C16 110.6(7) . . . yes
C16 N3 C18 113.4(12) . . . yes
C16 N3 H3 107(3) . . . no
C18 N3 H3 107(3) . . . no
C15 N3 H3 107(5) . . . no
C26 N4 C30 119.1(5) . . . yes
C19 N4 C30 120.8(6) . . . yes
C19 N4 C26 120.0(6) . . . yes
C24 N5 C35 121.2(7) . . . yes
C24 N5 C32 119.6(8) . . . yes
C32 N5 C35 113.1(6) . . . yes
C33 N6 C34 110.6(7) . . . yes
C34 N6 C36 113.2(9) . . . yes
C33 N6 C36 110.2(7) . . . yes
C36 N6 H6N 104(4) . . . no
C34 N6 H6N 112(5) . . . no
C33 N6 H6N 106(6) . . . no
N1 C1 C2 124.4(7) . . . yes
C1 C2 C3 119.9(7) . . . no
C1 C2 C10 118.8(7) . . . no
C3 C2 C10 121.3(7) . . . no
O3 C3 C2 123.4(6) . . . yes
C2 C3 C9 116.3(6) . . . no
O3 C3 C9 120.4(6) . . . yes
C5 C4 C9 118.4(6) . . . no
C4 C5 C6 124.4(6) . . . no
F1 C5 C6 118.0(6) . . . yes
F1 C5 C4 117.6(6) . . . yes
C5 C6 C7 116.8(6) . . . no
N2 C6 C5 124.4(5) . . . yes
N2 C6 C7 118.8(6) . . . yes
O4 C7 C6 117.5(6) . . . yes
O4 C7 C8 122.1(6) . . . yes
C6 C7 C8 120.3(6) . . . no
N1 C8 C7 119.7(6) . . . yes
N1 C8 C9 119.8(6) . . . yes
C7 C8 C9 120.5(5) . . . no
C3 C9 C8 119.5(5) . . . no
C4 C9 C8 119.5(6) . . . no
C3 C9 C4 121.0(6) . . . no
O1 C10 O2 120.4(7) . . . yes
O1 C10 C2 123.4(7) . . . yes
O2 C10 C2 116.1(7) . . . yes
O4 C11 C12 111.1(7) . . . yes
N1 C12 C13 111.3(8) . . . yes
C11 C12 C13 113.9(8) . . . no
N1 C12 C11 108.3(6) . . . yes
N2 C14 C15 111.6(9) . . . yes
N3 C15 C14 110.5(7) . . . yes
N3 C16 C17 108.5(9) . . . yes
N2 C17 C16 109.6(6) . . . yes
N1 C1 H1 118.00 . . . no
C2 C1 H1 118.00 . . . no
C5 C4 H4 121.00 . . . no
C9 C4 H4 121.00 . . . no
O4 C11 H11A 109.00 . . . no
C12 C11 H11B 109.00 . . . no
O4 C11 H11B 109.00 . . . no
H11A C11 H11B 108.00 . . . no
C12 C11 H11A 109.00 . . . no
C13 C12 H12 108.00 . . . no
N1 C12 H12 108.00 . . . no
C11 C12 H12 108.00 . . . no
H13A C13 H13B 110.00 . . . no
C12 C13 H13C 109.00 . . . no
C12 C13 H13A 109.00 . . . no
C12 C13 H13B 109.00 . . . no
H13B C13 H13C 109.00 . . . no
H13A C13 H13C 109.00 . . . no
N2 C14 H14A 109.00 . . . no
H14A C14 H14B 108.00 . . . no
C15 C14 H14B 109.00 . . . no
N2 C14 H14B 109.00 . . . no
C15 C14 H14A 109.00 . . . no
N3 C15 H15B 110.00 . . . no
N3 C15 H15A 110.00 . . . no
C14 C15 H15A 110.00 . . . no
C14 C15 H15B 110.00 . . . no
H15A C15 H15B 108.00 . . . no
C17 C16 H16B 110.00 . . . no
H16A C16 H16B 108.00 . . . no
C17 C16 H16A 110.00 . . . no
N3 C16 H16A 110.00 . . . no
N3 C16 H16B 110.00 . . . no
N2 C17 H17A 110.00 . . . no
C16 C17 H17A 110.00 . . . no
C16 C17 H17B 110.00 . . . no
H17A C17 H17B 108.00 . . . no
N2 C17 H17B 110.00 . . . no
H18A C18 H18B 109.00 . . . no
N3 C18 H18C 109.00 . . . no
H18A C18 H18C 110.00 . . . no
H18B C18 H18C 110.00 . . . no
N3 C18 H18B 109.00 . . . no
N3 C18 H18A 109.00 . . . no
N4 C19 C20 123.8(7) . . . yes
C19 C20 C21 119.9(7) . . . no
C19 C20 C28 118.5(7) . . . no
C21 C20 C28 121.6(7) . . . no
C20 C21 C27 117.1(6) . . . no
O7 C21 C27 120.8(6) . . . yes
O7 C21 C20 122.1(6) . . . yes
C23 C22 C27 118.8(6) . . . no
F2 C23 C24 116.8(6) . . . yes
C22 C23 C24 124.5(6) . . . no
F2 C23 C22 118.8(6) . . . yes
N5 C24 C23 124.4(6) . . . yes
N5 C24 C25 120.2(6) . . . yes
C23 C24 C25 115.4(6) . . . no
O8 C25 C24 117.7(6) . . . yes
C24 C25 C26 121.9(6) . . . no
O8 C25 C26 120.3(5) . . . yes
N4 C26 C25 120.2(6) . . . yes
N4 C26 C27 119.3(6) . . . yes
C25 C26 C27 120.5(6) . . . no
C22 C27 C26 118.9(6) . . . no
C21 C27 C22 121.3(6) . . . no
C21 C27 C26 119.8(6) . . . no
O5 C28 C20 122.7(7) . . . yes
O6 C28 C20 115.4(7) . . . yes
O5 C28 O6 122.0(7) . . . yes
O8 C29 C30 110.5(7) . . . yes
N4 C30 C29 107.3(6) . . . yes
N4 C30 C31 111.2(7) . . . yes
C29 C30 C31 115.2(7) . . . no
N5 C32 C33 109.8(8) . . . yes
N6 C33 C32 109.6(7) . . . yes
N6 C34 C35 110.7(9) . . . yes
N5 C35 C34 108.5(7) . . . yes
N4 C19 H19 118.00 . . . no
C20 C19 H19 118.00 . . . no
C23 C22 H22 121.00 . . . no
C27 C22 H22 121.00 . . . no
O8 C29 H29A 110.00 . . . no
O8 C29 H29B 109.00 . . . no
C30 C29 H29A 110.00 . . . no
C30 C29 H29B 110.00 . . . no
H29A C29 H29B 108.00 . . . no
N4 C30 H30 108.00 . . . no
C29 C30 H30 108.00 . . . no
C31 C30 H30 108.00 . . . no
C30 C31 H31A 110.00 . . . no
C30 C31 H31B 110.00 . . . no
C30 C31 H31C 109.00 . . . no
H31A C31 H31B 110.00 . . . no
H31A C31 H31C 109.00 . . . no
H31B C31 H31C 109.00 . . . no
N5 C32 H32A 110.00 . . . no
N5 C32 H32B 110.00 . . . no
C33 C32 H32A 110.00 . . . no
C33 C32 H32B 110.00 . . . no
H32A C32 H32B 108.00 . . . no
N6 C33 H33A 110.00 . . . no
N6 C33 H33B 110.00 . . . no
C32 C33 H33A 110.00 . . . no
C32 C33 H33B 110.00 . . . no
H33A C33 H33B 108.00 . . . no
N6 C34 H34A 109.00 . . . no
N6 C34 H34B 109.00 . . . no
C35 C34 H34A 110.00 . . . no
C35 C34 H34B 110.00 . . . no
H34A C34 H34B 108.00 . . . no
N5 C35 H35A 110.00 . . . no
N5 C35 H35B 110.00 . . . no
C34 C35 H35A 110.00 . . . no
C34 C35 H35B 110.00 . . . no
H35A C35 H35B 108.00 . . . no
N6 C36 H36A 109.00 . . . no
N6 C36 H36B 109.00 . . . no
N6 C36 H36C 109.00 . . . no
H36A C36 H36B 110.00 . . . no
H36A C36 H36C 110.00 . . . no
H36B C36 H36C 109.00 . . . no
O13 C40 O14 124(2) . . . yes
O13 C40 C41B 127(2) . . . yes
O13 C40 C41A 117(2) . . . yes
O14 C40 C41B 108(2) . . . yes
O14 C40 C41A 110(2) . . . yes
C40 C41A C42A 120(4) . . . no
C40 C41B C42B 97(2) . . . no
O15A C42A O16A 132(5) . . . yes
O15A C42A C41A 118(5) . . . yes
O16A C42A C41A 107(4) . . . yes
O15B C42B C41B 107(3) . . . yes
O16B C42B C41B 125(2) . . . yes
O15B C42B O16B 128(2) . . . yes
O9B C37B O10B 100(2) . . . yes
O9B C37B C38B 130(3) . . . yes
O10B C37B C38B 128(3) . . . yes
C37B C38B C39B 97(3) . . . no
O11B C39B O12B 130(2) . . . yes
O11B C39B C38B 131(2) . . . yes
O12B C39B C38B 99(2) . . . yes
O9A C37A O10A 127(3) . . . yes
O9A C37A C38A 98(3) . . . yes
O10A C37A C38A 126(2) . . . yes
O11A C39A O12A 146(3) . . . yes

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
C7 O4 C11 C12 57.0(10) . . . . no
C11 O4 C7 C6 155.5(9) . . . . no
C11 O4 C7 C8 -28.1(12) . . . . no
C29 O8 C25 C26 -28.8(12) . . . . no
C29 O8 C25 C24 154.1(8) . . . . no
C25 O8 C29 C30 59.1(9) . . . . no
C1 N1 C12 C13 79.5(10) . . . . no
C1 N1 C8 C7 -178.1(9) . . . . no
C12 N1 C8 C7 -2.6(13) . . . . no
C8 N1 C12 C13 -95.9(9) . . . . no
C12 N1 C8 C9 175.1(8) . . . . no
C8 N1 C12 C11 30.1(11) . . . . no
C1 N1 C12 C11 -154.6(8) . . . . no
C1 N1 C8 C9 -0.4(13) . . . . no
C12 N1 C1 C2 -176.7(9) . . . . no
C8 N1 C1 C2 -1.4(14) . . . . no
C17 N2 C6 C7 145.6(9) . . . . no
C17 N2 C14 C15 -57.7(9) . . . . no
C14 N2 C6 C7 -62.7(12) . . . . no
C6 N2 C14 C15 148.6(7) . . . . no
C14 N2 C6 C5 116.5(10) . . . . no
C17 N2 C6 C5 -35.2(14) . . . . no
C6 N2 C17 C16 -147.0(9) . . . . no
C14 N2 C17 C16 59.1(10) . . . . no
C15 N3 C16 C17 57.1(9) . . . . no
C18 N3 C15 C14 177.0(11) . . . . no
C16 N3 C15 C14 -55.7(11) . . . . no
C18 N3 C16 C17 -176.5(8) . . . . no
C26 N4 C30 C29 31.0(11) . . . . no
C19 N4 C26 C25 -178.3(8) . . . . no
C19 N4 C30 C29 -153.5(8) . . . . no
C19 N4 C26 C27 -0.6(12) . . . . no
C26 N4 C30 C31 -95.8(9) . . . . no
C30 N4 C19 C20 -177.3(8) . . . . no
C30 N4 C26 C27 174.9(8) . . . . no
C26 N4 C19 C20 -1.9(13) . . . . no
C19 N4 C30 C31 79.7(10) . . . . no
C30 N4 C26 C25 -2.7(12) . . . . no
C35 N5 C24 C23 -33.6(14) . . . . no
C32 N5 C24 C25 -66.1(11) . . . . no
C24 N5 C35 C34 -147.3(8) . . . . no
C35 N5 C24 C25 143.5(9) . . . . no
C32 N5 C24 C23 116.9(10) . . . . no
C35 N5 C32 C33 -60.2(8) . . . . no
C24 N5 C32 C33 147.1(7) . . . . no
C32 N5 C35 C34 60.5(10) . . . . no
C36 N6 C33 C32 179.0(9) . . . . no
C36 N6 C34 C35 -179.0(8) . . . . no
C33 N6 C34 C35 56.8(9) . . . . no
C34 N6 C33 C32 -55.2(10) . . . . no
N1 C1 C2 C10 -178.4(9) . . . . no
N1 C1 C2 C3 1.0(15) . . . . no
C3 C2 C10 O1 -179.7(11) . . . . no
C1 C2 C3 C9 0.9(14) . . . . no
C3 C2 C10 O2 -2.5(15) . . . . no
C10 C2 C3 O3 -0.6(16) . . . . no
C10 C2 C3 C9 -179.7(9) . . . . no
C1 C2 C10 O1 -0.3(16) . . . . no
C1 C2 C3 O3 -179.9(10) . . . . no
C1 C2 C10 O2 176.9(9) . . . . no
C2 C3 C9 C8 -2.5(13) . . . . no
O3 C3 C9 C8 178.3(9) . . . . no
O3 C3 C9 C4 0.5(14) . . . . no
C2 C3 C9 C4 179.7(9) . . . . no
C9 C4 C5 C6 1.0(15) . . . . no
C9 C4 C5 F1 179.7(9) . . . . no
C5 C4 C9 C3 179.9(9) . . . . no
C5 C4 C9 C8 2.1(14) . . . . no
F1 C5 C6 C7 177.4(9) . . . . no
F1 C5 C6 N2 -1.8(15) . . . . no
C4 C5 C6 N2 176.9(10) . . . . no
C4 C5 C6 C7 -3.9(15) . . . . no
C5 C6 C7 C8 3.7(14) . . . . no
C5 C6 C7 O4 -179.8(9) . . . . no
N2 C6 C7 O4 -0.5(14) . . . . no
N2 C6 C7 C8 -177.0(9) . . . . no
C6 C7 C8 C9 -0.8(14) . . . . no
C6 C7 C8 N1 176.9(9) . . . . no
O4 C7 C8 N1 0.5(14) . . . . no
O4 C7 C8 C9 -177.1(9) . . . . no
C7 C8 C9 C4 -2.2(14) . . . . no
N1 C8 C9 C3 2.3(13) . . . . no
C7 C8 C9 C3 180.0(9) . . . . no
N1 C8 C9 C4 -179.9(8) . . . . no
O4 C11 C12 N1 -56.9(9) . . . . no
O4 C11 C12 C13 67.5(9) . . . . no
N2 C14 C15 N3 55.1(10) . . . . no
N3 C16 C17 N2 -57.7(9) . . . . no
N4 C19 C20 C28 -178.4(9) . . . . no
N4 C19 C20 C21 2.3(14) . . . . no
C28 C20 C21 O7 -0.3(15) . . . . no
C21 C20 C28 O5 178.0(10) . . . . no
C19 C20 C28 O5 -1.3(15) . . . . no
C19 C20 C21 C27 -0.3(13) . . . . no
C28 C20 C21 C27 -179.5(9) . . . . no
C19 C20 C21 O7 179.0(9) . . . . no
C21 C20 C28 O6 -1.3(14) . . . . no
C19 C20 C28 O6 179.4(9) . . . . no
O7 C21 C27 C26 178.6(9) . . . . no
C20 C21 C27 C22 178.5(9) . . . . no
O7 C21 C27 C22 -0.8(14) . . . . no
C20 C21 C27 C26 -2.1(13) . . . . no
C27 C22 C23 C24 0.5(15) . . . . no
C27 C22 C23 F2 -177.7(9) . . . . no
C23 C22 C27 C21 179.9(9) . . . . no
C23 C22 C27 C26 0.5(14) . . . . no
F2 C23 C24 N5 -6.0(14) . . . . no
C22 C23 C24 C25 -1.4(15) . . . . no
F2 C23 C24 C25 176.8(8) . . . . no
C22 C23 C24 N5 175.8(10) . . . . no
C23 C24 C25 C26 1.4(14) . . . . no
N5 C24 C25 C26 -175.9(9) . . . . no
N5 C24 C25 O8 1.1(14) . . . . no
C23 C24 C25 O8 178.4(8) . . . . no
C24 C25 C26 C27 -0.6(14) . . . . no
C24 C25 C26 N4 177.0(8) . . . . no
O8 C25 C26 C27 -177.5(8) . . . . no
O8 C25 C26 N4 0.1(13) . . . . no
N4 C26 C27 C21 2.5(13) . . . . no
C25 C26 C27 C22 -0.4(13) . . . . no
N4 C26 C27 C22 -178.1(8) . . . . no
C25 C26 C27 C21 -179.8(8) . . . . no
O8 C29 C30 C31 65.6(9) . . . . no
O8 C29 C30 N4 -58.8(9) . . . . no
N5 C32 C33 N6 56.1(9) . . . . no
N6 C34 C35 N5 -57.6(10) . . . . no
O13 C40 C41B C42B 13(3) . . . . no
O14 C40 C41B C42B -158.6(19) . . . . no
C40 C41B C42B O15B 170(2) . . . . no
C40 C41B C42B O16B -14(4) . . . . no
O9B C37B C38B C39B -161(3) . . . . no
O10B C37B C38B C39B 1(4) . . . . no
C37B C38B C39B O11B -16(3) . . . . no
C37B C38B C39B O12B 174(2) . . . . 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
F1 N2 2.819(7) . . no
F1 C17 2.768(9) . . no
F2 N5 2.815(7) . . no
F2 C35 2.767(9) . . no
F1 H17A 2.5800 . . no
F1 H13A 2.8200 . 3_455 no
F1 H17B 2.5200 . . no
F1 H4 2.7100 . 2_656 no
F2 H35A 2.5800 . . no
F2 H35B 2.5400 . . no
F2 H22 2.7400 . 2_655 no
F2 H31B 2.7800 . 3_445 no
O1 C13 3.386(13) . 2_756 no
O1 C12 3.339(9) . 2_756 no
O2 C14 3.306(12) . 4_646 no
O2 O3 2.538(8) . . no
O3 C13 3.392(13) . 4_656 no
O3 C8 3.404(12) . 4_646 no
O3 O2 2.538(8) . . no
O4 N1 2.808(7) . . no
O4 N2 2.721(8) . . no
O4 C14 2.966(10) . . no
O5 C30 3.314(9) . 2_755 no
O5 C31 3.351(11) . 2_755 no
O6 C32 3.301(12) . 4_655 no
O6 O7 2.511(9) . . no
O7 C26 3.407(11) . 4_655 no
O7 C31 3.370(12) . 4_645 no
O7 O6 2.511(9) . . no
O8 C32 2.997(9) . . no
O8 N4 2.800(7) . . no
O8 N5 2.729(7) . . no
O9A C36 3.35(4) . 3_445 no
O9B C34 3.41(2) . 3_445 no
O10A C39A 2.98(4) . . no
O10A O11A 2.28(4) . . no
O10B O11B 2.26(3) . . no
O11A C38A 2.54(4) . . no
O11A C37A 2.67(3) . . no
O11A C34 3.24(3) . . no
O11A O10A 2.28(4) . . no
O11A C36 3.39(3) . . no
O11A N6 3.16(3) . . no
O11B C34 3.18(2) . . no
O11B O10B 2.26(3) . . no
O11B N6 2.98(2) . . no
O12A C38A 2.41(3) . . no
O12A C36 3.30(2) . . no
O12A N6 2.66(2) . . no
O12B O17B 1.95(8) . . no
O12B C31 3.38(2) . 3_445 no
O13 C15 3.21(2) . . no
O13 O16A 2.65(3) . . no
O13 O16B 2.27(2) . . no
O14 O17A 2.84(4) . 1_565 no
O15A N3 3.10(7) . 3_555 no
O15B N3 2.65(2) . 3_555 no
O15B C18 3.16(2) . 3_555 no
O16A N3 3.04(2) . 3_555 no
O16A C16 3.25(2) . 3_555 no
O16A C11 3.41(3) . . no
O16A O13 2.65(3) . . no
O16B O13 2.27(2) . . no
O16B C18 3.27(2) . 3_555 no
O16B C16 3.20(2) . 3_555 no
O16B N3 3.07(2) . 3_555 no
O16B C11 3.29(3) . . no
O17A O14 2.84(4) . 1_545 no
O17B O12B 1.95(8) . . no
O17B C39B 3.03(7) . . no
O17B C38B 3.06(7) . . no
O18A C18 3.41(7) . 3_555 no
O18B O15B 2.91(5) . 1_545 no
O18B C38B 3.09(6) . 3_555 no
O1 H1 2.6000 . 2_756 no
O1 H17B 2.5400 . 4_656 no
O1 H13A 2.8700 . 2_756 no
O1 H1 2.4800 . . no
O1 H12 2.6200 . 2_756 no
O2 H14A 2.7400 . 4_646 no
O2 H17B 2.8400 . 4_656 no
O3 H2 1.7800 . . no
O3 H13C 2.6200 . 4_656 no
O3 H4 2.5700 . . no
O3 H11A 2.6100 . 4_646 no
O4 H13C 2.7300 . . no
O4 H14A 2.4400 . . no
O5 H35B 2.5300 . 4_645 no
O5 H31B 2.8300 . 2_755 no
O5 H19 2.6200 . 2_755 no
O5 H30 2.5800 . 2_755 no
O5 H19 2.4700 . . no
O6 H32A 2.6700 . 4_655 no
O6 H35B 2.8300 . 4_645 no
O7 H29A 2.5700 . 4_655 no
O7 H31A 2.5900 . 4_645 no
O7 H22 2.5600 . . no
O7 H6 1.7400 . . no
O8 H31A 2.7400 . . no
O8 H32A 2.5000 . . no
O9A H36A 2.4300 . 3_445 no
O9B H34A 2.5400 . 3_445 no
O9B H36A 2.5400 . 3_445 no
O11A H36C 2.7400 . . no
O11A H34B 2.6000 . . no
O11A H18A 2.8800 . . no
O11A H6N 2.57(10) . . no
O11B H34B 2.7500 . . no
O11B H6N 2.18(9) . . no
O12A H6N 1.57(10) . . no
O12A H31C 2.6900 . 3_445 no
O12B H6N 2.24(10) . . no
O12B H31C 2.5800 . 3_445 no
O13 H14A 2.8200 . . no
O13 H15B 2.7600 . . no
O15A H3 2.27(10) . 3_555 no
O15B H3 1.81(8) . 3_555 no
O16A H3 2.34(9) . 3_555 no
O16A H16A 2.8400 . 3_555 no
O16B H3 2.53(9) . 3_555 no
O16B H18B 2.6200 . 3_555 no
O16B H11B 2.6300 . . no
O16B H16A 2.6100 . 3_555 no
O17A H18C 2.8100 . . no
O18A H18B 2.8000 . 3_555 no
O18A H16A 2.6900 . 3_555 no
N1 O4 2.808(7) . . no
N2 O4 2.721(8) . . no
N2 N3 2.816(9) . . no
N2 F1 2.819(7) . . no
N3 C42A 3.29(6) . 3_445 no
N3 N2 2.816(9) . . no
N3 O16A 3.04(2) . 3_445 no
N3 O16B 3.07(2) . 3_445 no
N3 O15B 2.65(2) . 3_445 no
N3 O15A 3.10(7) . 3_445 no
N3 C42B 3.16(3) . 3_445 no
N4 O8 2.800(7) . . no
N5 N6 2.822(9) . . no
N5 O8 2.729(7) . . no
N5 F2 2.815(7) . . no
N6 O12A 2.66(2) . . no
N6 C39A 2.98(3) . . no
N6 O11A 3.16(3) . . no
N6 N5 2.822(9) . . no
N6 C39B 3.43(2) . . no
N6 O11B 2.98(2) . . no
C1 C4 3.501(13) . 4_656 no
C2 C9 3.594(13) . 4_656 no
C2 C4 3.464(14) . 4_656 no
C3 C8 3.512(13) . 4_646 no
C3 C9 3.549(13) . 4_656 no
C3 C9 3.553(13) . 4_646 no
C4 C2 3.464(14) . 4_646 no
C4 C1 3.501(13) . 4_646 no
C5 C10 3.444(15) . 4_646 no
C5 C10 3.587(15) . 4_656 no
C6 C10 3.589(15) . 4_646 no
C7 C13 3.526(13) . . no
C8 O3 3.404(12) . 4_656 no
C8 C3 3.512(13) . 4_656 no
C9 C3 3.549(13) . 4_646 no
C9 C3 3.553(13) . 4_656 no
C9 C2 3.594(13) . 4_646 no
C10 C5 3.587(15) . 4_646 no
C10 C6 3.589(15) . 4_656 no
C10 C5 3.444(15) . 4_656 no
C11 O16A 3.41(3) . . no
C11 O16B 3.29(3) . . no
C12 O1 3.339(9) . 2_756 no
C13 O1 3.386(13) . 2_756 no
C13 C7 3.526(13) . . no
C13 O3 3.392(13) . 4_646 no
C13 C42A 3.40(4) . 1_545 no
C13 O15A 3.29(4) . 1_545 no
C14 O2 3.306(12) . 4_656 no
C14 O4 2.966(10) . . no
C15 O13 3.21(2) . . no
C16 O16B 3.20(2) . 3_445 no
C16 O16A 3.25(2) . 3_445 no
C17 F1 2.768(9) . . no
C18 C38B 3.58(3) . . no
C18 O16B 3.27(2) . 3_445 no
C18 O18A 3.41(7) . 3_445 no
C18 O14 3.36(3) . 1_545 no
C18 C42B 3.45(3) . 3_445 no
C18 C39A 3.53(3) . . no
C18 O15B 3.16(2) . 3_445 no
C18 C39B 3.44(2) . . no
C19 C22 3.470(13) . 4_645 no
C20 C22 3.411(13) . 4_645 no
C20 C27 3.572(13) . 4_645 no
C21 C27 3.556(13) . 4_655 no
C21 C26 3.525(13) . 4_655 no
C21 C27 3.543(13) . 4_645 no
C22 C19 3.470(13) . 4_655 no
C22 C20 3.411(13) . 4_655 no
C23 C28 3.389(14) . 4_655 no
C24 C28 3.584(14) . 4_655 no
C25 C31 3.549(11) . . no
C26 C21 3.525(13) . 4_645 no
C26 O7 3.407(11) . 4_645 no
C27 C20 3.572(13) . 4_655 no
C27 C21 3.556(13) . 4_645 no
C27 C21 3.543(13) . 4_655 no
C28 C23 3.389(14) . 4_645 no
C28 C24 3.584(14) . 4_645 no
C29 O11B 3.38(3) . 3_545 no
C29 O11A 3.25(3) . 3_545 no
C30 O5 3.314(9) . 2_755 no
C31 O5 3.351(11) . 2_755 no
C31 O12B 3.38(2) . 3_555 no
C31 C39B 3.58(2) . 3_555 no
C31 C25 3.549(11) . . no
C31 O7 3.370(12) . 4_655 no
C32 O6 3.301(12) . 4_645 no
C32 O8 2.997(9) . . no
C33 O10B 3.39(3) . 3_545 no
C33 O10A 3.12(3) . 3_545 no
C34 C39A 3.46(4) . . no
C34 O11A 3.24(3) . . no
C34 O11B 3.18(2) . . no
C34 O9B 3.41(2) . 3_555 no
C35 F2 2.767(9) . . no
C36 O12A 3.30(2) . . no
C36 O9A 3.35(4) . 3_555 no
C36 C39A 3.49(3) . . no
C36 O11A 3.39(3) . . no
C37A C39A 2.78(4) . . no
C37A O11A 2.67(3) . . no
C38A O11A 2.54(4) . . no
C38A C39A 1.85(4) . . no
C38A O12A 2.41(3) . . no
C38B C18 3.58(3) . . no
C38B O17B 3.06(7) . . no
C39A O10A 2.98(4) . . no
C39A C34 3.46(4) . . no
C39A C18 3.53(3) . . no
C39A C36 3.49(3) . . no
C39A C37A 2.78(4) . . no
C39A C38A 1.85(4) . . no
C39A N6 2.98(3) . . no
C39B N6 3.43(2) . . no
C39B O17B 3.03(7) . . no
C39B C18 3.44(2) . . no
C39B C31 3.58(2) . 3_445 no
C42A N3 3.29(6) . 3_555 no
C42B N3 3.16(3) . 3_555 no
C42B C18 3.45(3) . 3_555 no
C1 H13A 2.9200 . . no
C3 H2 2.2900 . . no
C5 H17B 2.8200 . . no
C7 H14A 2.7600 . . no
C8 H11A 2.8600 . . no
C10 H17B 2.9200 . 4_656 no
C19 H31B 2.9000 . . no
C21 H6 2.2800 . . no
C23 H35B 2.8200 . . no
C25 H32A 2.7600 . . no
C26 H29A 2.8300 . . no
C28 H35B 2.8800 . 4_645 no
C38B H33B 3.0300 . 3_445 no
C39A H18A 2.9800 . . no
C39A H6N 2.02(10) . . no
C39A H36C 3.0800 . . no
C39B H6N 2.39(9) . . no
C39B H31C 3.0000 . 3_445 no
C39B H18A 3.0700 . . no
C42A H3 2.46(10) . 3_555 no
C42B H18B 2.9400 . 3_555 no
C42B H3 2.40(9) . 3_555 no
H1 H12 2.3900 . . no
H1 O1 2.4800 . . no
H1 O1 2.6000 . 2_756 no
H2 O3 1.7800 . . no
H2 C3 2.2900 . . no
H3 O15B 1.81(8) . 3_445 no
H3 H17A 2.4300 . . no
H3 C42B 2.40(9) . 3_445 no
H3 O16B 2.53(9) . 3_445 no
H3 H14B 2.4600 . . no
H3 C42A 2.46(10) . 3_445 no
H3 O16A 2.34(9) . 3_445 no
H3 O15A 2.27(10) . 3_445 no
H4 F1 2.7100 . 2_656 no
H4 O3 2.5700 . . no
H6 C21 2.2800 . . no
H6 O7 1.7400 . . no
H6N C39A 2.02(10) . . no
H6N C39B 2.39(9) . . no
H6N O11B 2.18(9) . . no
H6N O12B 2.24(10) . . no
H6N H35A 2.5700 . . no
H6N O11A 2.57(10) . . no
H6N O12A 1.57(10) . . no
H6N H32B 2.5300 . . no
H11A C8 2.8600 . . no
H11A O3 2.6100 . 4_656 no
H11B H13B 2.4900 . . no
H11B O16B 2.6300 . . no
H12 H1 2.3900 . . no
H12 H17B 2.4900 . 3_555 no
H12 O1 2.6200 . 2_756 no
H13A C1 2.9200 . . no
H13A O1 2.8700 . 2_756 no
H13A F1 2.8200 . 3_545 no
H13B O15B 2.6400 . 1_545 no
H13B H11B 2.4900 . . no
H13B O15A 2.4500 . 1_545 no
H13B C42A 2.8000 . 1_545 no
H13C O4 2.7300 . . no
H13C O3 2.6200 . 4_646 no
H14A C7 2.7600 . . no
H14A O2 2.7400 . 4_656 no
H14A O13 2.8200 . . no
H14A O4 2.4400 . . no
H14B H3 2.4600 . . no
H14B H17A 2.4900 . . no
H15A H16B 2.5700 . . no
H15B O13 2.7600 . . no
H15B O17A 2.9000 . 1_565 no
H15B H18A 2.3500 . . no
H16A O16B 2.6100 . 3_445 no
H16A O16A 2.8400 . 3_445 no
H16A O18A 2.6900 . 3_445 no
H16B H15A 2.5700 . . no
H16B O14 2.8100 . 1_545 no
H16B H18C 2.5000 . . no
H17A H3 2.4300 . . no
H17A F1 2.5800 . . no
H17A H14B 2.4900 . . no
H17B H12 2.4900 . 3_445 no
H17B O1 2.5400 . 4_646 no
H17B C5 2.8200 . . no
H17B C10 2.9200 . 4_646 no
H17B O2 2.8400 . 4_646 no
H17B F1 2.5200 . . no
H18A C39B 3.0700 . . no
H18A O11A 2.8800 . . no
H18A C39A 2.9800 . . no
H18A H15B 2.3500 . . no
H18A H36C 2.5100 . . no
H18B C42B 2.9400 . 3_445 no
H18B O18A 2.8000 . 3_445 no
H18B O16B 2.6200 . 3_445 no
H18C H16B 2.5000 . . no
H18C O17A 2.8100 . . no
H18C O14 2.4700 . 1_545 no
H19 O5 2.4700 . . no
H19 H30 2.3600 . . no
H19 O5 2.6200 . 2_755 no
H22 O7 2.5600 . . no
H22 F2 2.7400 . 2_655 no
H29A O7 2.5700 . 4_645 no
H29A C26 2.8300 . . no
H29B H31C 2.5400 . . no
H29B O11B 2.8100 . 3_545 no
H29B O11A 2.5000 . 3_545 no
H30 H35B 2.5400 . 3_545 no
H30 H19 2.3600 . . no
H30 O5 2.5800 . 2_755 no
H31A O7 2.5900 . 4_655 no
H31A O8 2.7400 . . no
H31B C19 2.9000 . . no
H31B O5 2.8300 . 2_755 no
H31B F2 2.7800 . 3_555 no
H31C O12A 2.6900 . 3_555 no
H31C H29B 2.5400 . . no
H31C O12B 2.5800 . 3_555 no
H31C C39B 3.0000 . 3_555 no
H32A O8 2.5000 . . no
H32A C25 2.7600 . . no
H32A O10B 2.8000 . 3_545 no
H32A O6 2.6700 . 4_645 no
H32B H6N 2.5300 . . no
H32B H35A 2.4600 . . no
H33A O9B 2.7000 . 3_545 no
H33A C37A 3.0300 . 3_545 no
H33A O10A 2.7000 . 3_545 no
H33A H36B 2.3500 . . no
H33B O10A 2.8200 . 3_545 no
H33B C38B 3.0300 . 3_555 no
H33B H34A 2.5500 . . no
H34A H33B 2.5500 . . no
H34A O9B 2.5400 . 3_555 no
H34A H36A 2.4600 . . no
H34B O11B 2.7500 . . no
H34B O17B 2.6500 . 1_565 no
H34B O11A 2.6000 . . no
H35A H6N 2.5700 . . no
H35A F2 2.5800 . . no
H35A H32B 2.4600 . . no
H35B F2 2.5400 . . no
H35B C23 2.8200 . . no
H35B C28 2.8800 . 4_655 no
H35B O6 2.8300 . 4_655 no
H35B O5 2.5300 . 4_655 no
H36A O9B 2.5400 . 3_555 no
H36A H34A 2.4600 . . no
H36A O9A 2.4300 . 3_555 no
H36B H33A 2.3500 . . no
H36C C39A 3.0800 . . no
H36C O17B 2.7000 . 1_565 no
H36C O17A 2.6600 . 1_565 no
H36C H18A 2.5100 . . no
H36C O11A 2.7400 . . 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
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
O2 H2 O3 0.8200 1.7800 2.538(8) 153.00 . yes
N3 H3 O15B 0.87(8) 1.81(8) 2.65(2) 161(3) 3_445 yes
N3 H3 O16B 0.87(8) 2.53(9) 3.07(2) 120(6) 3_445 yes
O6 H6 O7 0.8200 1.7400 2.511(9) 155.00 . yes
N6 H6N O11B 1.09(9) 2.18(9) 2.98(2) 128(8) . yes
N6 H6N O12B 1.09(9) 2.24(10) 3.32(2) 168(7) . yes
C1 H1 O1 0.9300 2.4800 2.800(10) 100.00 . yes
C1 H1 O1 0.9300 2.6000 3.449(9) 153.00 2_756 yes
C14 H14A O4 0.9700 2.4400 2.966(10) 114.00 . yes
C17 H17B O1 0.9700 2.5400 3.503(12) 173.00 4_646 yes
C18 H18C O14 0.9600 2.4700 3.36(3) 154.00 1_545 yes
C19 H19 O5 0.9300 2.4700 2.792(9) 101.00 . yes
C29 H29A O7 0.9700 2.5700 3.444(11) 150.00 4_645 yes
C30 H30 O5 0.9800 2.5800 3.314(9) 132.00 2_755 yes
C31 H31A O7 0.9600 2.5900 3.370(12) 138.00 4_655 yes
C31 H31C O12B 0.9600 2.5800 3.38(2) 141.00 3_555 yes
C32 H32A O8 0.9700 2.5000 2.997(9) 111.00 . yes
C34 H34A O9B 0.9700 2.5400 3.41(2) 148.00 3_555 yes
C35 H35B O5 0.9700 2.5300 3.499(12) 174.00 4_655 yes
C36 H36A O9B 0.9600 2.5400 3.43(2) 155.00 3_555 yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===END
_database_code_depnum_ccdc_archive 'CCDC 983848'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_LevoMaleicA293K

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            'Levofloxacin Maleic acid salt'
_chemical_melting_point          ?
_chemical_formula_moiety         
'C18 H20 F N3 O4,  0.78(C4 O4),  0.22(C3 O2),  0.22(C O2)'
# 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            'C22 H20 F N3 O8'
_chemical_formula_iupac          ?
_chemical_formula_weight         473.41
_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 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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 0.0033 0.0016 '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 2yb'
_symmetry_space_group_name_H-M   'P 21'
_symmetry_Int_Tables_number      4

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

_cell_length_a                   6.830(4)
_cell_length_b                   34.84(2)
_cell_length_c                   9.908(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.713(12)
_cell_angle_gamma                90
_cell_volume                     2270(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1990
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      25.4
_cell_special_details            
;
;

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless

_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             984
_exptl_absorpt_coefficient_mu    0.112
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# 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,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
# Example: '(North et al., 1968)'
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_T_max  0.978

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      293(2)
_diffrn_source_power             0.0
_diffrn_source_voltage           50.0
_diffrn_source_current           0.6
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_source                   MicroMax003_Mo
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_specimen_support Loop
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_details      
;
scan:
	Number of images: 200
	           Slice: -30.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 25.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 60.0000
	             Phi: 0.0000
	             XTD: 44.9568
	          2theta: -19.6524
scan:
	Number of images: 200
	           Slice: -30.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 25.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 60.0000
	             Phi: 90.0000
	             XTD: 44.9568
	          2theta: -19.6524
scan:
	Number of images: 200
	           Slice: -110.0000 - -10.0000
	     Image width: 0.5000
	        Exp time: 25.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -60.0000
	             Phi: 180.0000
	             XTD: 44.9568
	          2theta: -19.6524
scan:
	Number of images: 200
	           Slice: -110.0000 - -10.0000
	     Image width: 0.5000
	        Exp time: 25.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -60.0000
	             Phi: 270.0000
	             XTD: 44.9568
	          2theta: -19.6524

;
_diffrn_orient_matrix_UB_11      0.086813
_diffrn_orient_matrix_UB_12      0.027102
_diffrn_orient_matrix_UB_13      -0.121906
_diffrn_orient_matrix_UB_21      0.009210
_diffrn_orient_matrix_UB_22      -0.027181
_diffrn_orient_matrix_UB_23      0.000516
_diffrn_orient_matrix_UB_31      -0.060073
_diffrn_orient_matrix_UB_32      -0.021932
_diffrn_orient_matrix_UB_33      -0.083082
_diffrn_orient_matrix_type       XPlain
_diffrn_reflns_transf_matrix_11  0.086813
_diffrn_reflns_transf_matrix_12  0.027102
_diffrn_reflns_transf_matrix_13  -0.121906
_diffrn_reflns_transf_matrix_21  0.009210
_diffrn_reflns_transf_matrix_22  -0.027181
_diffrn_reflns_transf_matrix_23  0.000516
_diffrn_reflns_transf_matrix_31  -0.060073
_diffrn_reflns_transf_matrix_32  -0.021932
_diffrn_reflns_transf_matrix_33  -0.083082
_reflns_shell_number_unique_all  6800

# number of measured reflections (redundant set)
_diffrn_reflns_number            15615
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_sigmaI/netI    0.1121
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             6777
# number of observed reflections (> n sig(I))
_reflns_number_gt                2807
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'PLATON (Spek, 2003)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs 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)+(0.0651P)²+1.7146P] 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    mixed

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(2)

# Permitted for _chemical_absolute_configuration:
# Absolute configuration details
# rm   = Det. by chiral ref. mol. with known abs.conf
# ad   = Det. by anomalous dispersion
# rmad = Det. by 'rm' and 'ad'
# syn  = Det. with reference to synthesis
# unk  = Unknown/Arbitrary
_chemical_absolute_configuration unk

_refine_ls_number_reflns         6777
_refine_ls_number_parameters     603
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.1829
_refine_ls_R_factor_gt           0.0869
_refine_ls_wR_factor_ref         0.2264
_refine_ls_wR_factor_gt          0.1726
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.005
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.047

#===============================================================================

# 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
F1 F Uani 0.7314(9) 0.50290(16) 0.4045(5) 1.000 0.080(2) . .
O1 O Uani 0.2701(13) 0.5992(2) -0.3998(9) 1.000 0.099(4) . .
O2 O Uani 0.3613(12) 0.6344(2) -0.2096(8) 1.000 0.094(3) . .
O3 O Uani 0.5030(11) 0.60323(18) 0.0287(7) 1.000 0.077(3) . .
O4 O Uani 0.4600(12) 0.43156(17) -0.0057(6) 1.000 0.079(3) . .
N1 N Uani 0.4084(13) 0.4995(2) -0.1633(8) 1.000 0.070(3) . .
N2 N Uani 0.6360(15) 0.4318(2) 0.2707(8) 1.000 0.082(4) . .
N3 N Uani 0.6125(15) 0.3564(2) 0.3700(8) 1.000 0.074(4) . .
C1 C Uani 0.3614(14) 0.5323(3) -0.2401(10) 1.000 0.063(3) . .
C2 C Uani 0.3910(15) 0.5668(3) -0.1855(11) 1.000 0.066(4) . .
C3 C Uani 0.4697(16) 0.5713(3) -0.0369(12) 1.000 0.073(4) . .
C4 C Uani 0.5973(15) 0.5363(3) 0.1933(10) 1.000 0.062(3) . .
C5 C Uani 0.6369(14) 0.5017(3) 0.2624(9) 1.000 0.056(3) . .
C6 C Uani 0.6020(16) 0.4652(3) 0.2009(9) 1.000 0.061(3) . .
C7 C Uani 0.5090(18) 0.4665(3) 0.0551(9) 1.000 0.069(4) . .
C8 C Uani 0.4788(16) 0.5012(3) -0.0226(9) 1.000 0.063(4) . .
C9 C Uani 0.5137(16) 0.5358(2) 0.0494(10) 1.000 0.058(3) . .
C10 C Uani 0.3403(18) 0.6017(3) -0.2727(13) 1.000 0.077(4) . .
C11 C Uani 0.3117(19) 0.4342(3) -0.1395(11) 1.000 0.097(5) . .
C12 C Uani 0.384(2) 0.4622(3) -0.2337(10) 1.000 0.083(5) . .
C13 C Uani 0.5974(19) 0.4506(3) -0.2500(10) 1.000 0.103(6) . .
C14 C Uani 0.7510(18) 0.4007(3) 0.2255(10) 1.000 0.073(4) . .
C15 C Uani 0.6345(19) 0.3643(3) 0.2263(10) 1.000 0.078(4) . .
C16 C Uani 0.5000(18) 0.3891(3) 0.4102(8) 1.000 0.070(4) . .
C17 C Uani 0.6121(19) 0.4264(3) 0.4086(10) 1.000 0.079(4) . .
C18 C Uani 0.5023(19) 0.3194(3) 0.3732(10) 1.000 0.091(4) . .
F2 F Uani 0.7799(9) 0.58011(16) -0.3718(5) 1.000 0.082(2) . .
O5 O Uani 1.2400(13) 0.4935(2) 0.4444(8) 1.000 0.095(3) . .
O6 O Uani 1.1367(13) 0.4549(2) 0.2570(8) 1.000 0.101(3) . .
O7 O Uani 1.0023(12) 0.4849(2) 0.0174(7) 1.000 0.082(3) . .
O8 O Uani 0.9985(12) 0.65678(17) 0.0369(6) 1.000 0.074(3) . .
N4 N Uani 1.0836(12) 0.5904(2) 0.2009(8) 1.000 0.066(3) . .
N5 N Uani 0.8434(14) 0.6520(2) -0.2564(8) 1.000 0.071(3) . .
N6 N Uani 0.8869(13) 0.7265(2) -0.3654(7) 1.000 0.067(3) . .
C19 C Uani 1.1256(16) 0.5584(3) 0.2783(10) 1.000 0.070(4) . .
C20 C Uani 1.1083(16) 0.5221(3) 0.2224(12) 1.000 0.068(4) . .
C21 C Uani 1.0304(16) 0.5175(3) 0.0769(12) 1.000 0.067(4) . .
C22 C Uani 0.9076(14) 0.5500(2) -0.1542(10) 1.000 0.061(3) . .
C23 C Uani 0.8641(17) 0.5821(3) -0.2323(12) 1.000 0.072(4) . .
C24 C Uani 0.8875(15) 0.6187(3) -0.1722(8) 1.000 0.056(3) . .
C25 C Uani 0.9588(16) 0.6206(2) -0.0322(10) 1.000 0.062(4) . .
C26 C Uani 1.0088(15) 0.5874(3) 0.0514(10) 1.000 0.061(3) . .
C27 C Uani 0.9824(14) 0.5518(3) -0.0091(9) 1.000 0.053(3) . .
C28 C Uani 1.1635(16) 0.4883(3) 0.3188(12) 1.000 0.073(4) . .
C29 C Uani 0.9697(17) 0.6563(3) 0.1729(8) 1.000 0.078(4) . .
C30 C Uani 1.1108(15) 0.6291(3) 0.2666(10) 1.000 0.069(4) . .
C31 C Uani 1.3327(15) 0.6399(3) 0.2976(11) 1.000 0.095(4) . .
C32 C Uani 0.7377(18) 0.6853(3) -0.2211(10) 1.000 0.072(4) . .
C33 C Uani 0.8554(15) 0.7231(3) -0.2241(9) 1.000 0.065(3) . .
C34 C Uani 0.9961(17) 0.6921(3) -0.3966(10) 1.000 0.073(4) . .
C35 C Uani 0.8770(16) 0.6563(3) -0.3913(9) 1.000 0.072(4) . .
C36 C Uani 1.005(2) 0.7618(3) -0.3763(12) 1.000 0.100(5) . .
O9B O Uiso 0.540(3) 0.7408(5) 0.4553(18) 0.58(3) 0.083(5) . .
O10B O Uiso 0.659(3) 0.7223(5) 0.3130(16) 0.58(3) 0.084(5) . .
O11B O Uiso 0.631(3) 0.7264(6) 0.0605(18) 0.58(3) 0.090(6) . .
O12B O Uiso 0.418(3) 0.7436(6) -0.1260(17) 0.58(3) 0.098(6) . .
C37B C Uiso 0.506(3) 0.7378(5) 0.3428(19) 0.58(3) 0.057(5) . .
C38B C Uiso 0.327(3) 0.7490(5) 0.2320(17) 0.58(3) 0.059(5) . .
C39B C Uiso 0.309(3) 0.7518(6) 0.092(2) 0.58(3) 0.071(6) . .
C40B C Uiso 0.429(4) 0.7473(7) 0.013(2) 0.58(3) 0.086(7) . .
O13A O Uiso 0.829(3) 0.3523(5) -0.0589(14) 0.57(3) 0.081(5) . .
O14A O Uiso 1.023(3) 0.3303(6) 0.1299(19) 0.57(3) 0.112(7) . .
O15A O Uiso 1.014(3) 0.3450(5) -0.4544(15) 0.57(3) 0.081(5) . .
O16A O Uiso 0.848(3) 0.3657(7) -0.3021(19) 0.57(3) 0.109(6) . .
C41A C Uiso 0.985(5) 0.3381(8) -0.002(3) 0.57(3) 0.094(8) . .
C42A C Uiso 1.124(4) 0.3251(6) -0.078(2) 0.57(3) 0.066(6) . .
C43A C Uiso 1.114(3) 0.3296(5) -0.2106(18) 0.57(3) 0.049(5) . .
C44A C Uiso 0.993(3) 0.3459(4) -0.3334(16) 0.57(3) 0.039(4) . .
O9A O Uiso 0.471(3) 0.7380(6) 0.464(2) 0.42(3) 0.070(6) . .
O10A O Uiso 0.731(3) 0.7324(6) 0.3107(17) 0.42(3) 0.065(6) . .
O11A O Uiso 0.692(4) 0.7366(8) 0.071(3) 0.42(3) 0.100(8) . .
O12A O Uiso 0.434(3) 0.7613(8) -0.115(2) 0.42(3) 0.094(7) . .
C37A C Uiso 0.590(4) 0.7426(8) 0.334(3) 0.42(3) 0.061(7) . .
C38A C Uiso 0.400(4) 0.7616(7) 0.217(2) 0.42(3) 0.055(7) . .
C39A C Uiso 0.366(4) 0.7624(8) 0.079(3) 0.42(3) 0.055(7) . .
C40A C Uiso 0.529(4) 0.7466(6) 0.002(2) 0.42(3) 0.047(6) . .
O13B O Uiso 0.899(4) 0.3694(8) -0.052(2) 0.43(3) 0.102(8) . .
O14B O Uiso 1.107(4) 0.3426(8) 0.130(2) 0.43(3) 0.110(9) . .
C41B C Uiso 1.062(4) 0.3451(8) 0.001(3) 0.43(3) 0.059(7) . .
C42B C Uiso 1.197(7) 0.3263(12) -0.090(4) 0.43(3) 0.107(13) . .
C43B C Uiso 1.185(6) 0.3239(10) -0.240(4) 0.43(3) 0.107(11) . .
O15B O Uiso 0.937(3) 0.3388(5) -0.4518(18) 0.43(3) 0.061(5) . .
O16B O Uiso 0.778(3) 0.3529(6) -0.2985(16) 0.43(3) 0.061(6) . .
C44B C Uiso 0.912(4) 0.3416(7) -0.331(3) 0.43(3) 0.052(6) . .
H1 H Uiso 0.30520 0.53000 -0.33640 1.000 0.0760 calc R
H2 H Uiso 0.40380 0.63100 -0.12470 1.000 0.1410 calc R
H4 H Uiso 0.62580 0.55930 0.24190 1.000 0.0740 calc R
H11A H Uiso 0.18300 0.44280 -0.12670 1.000 0.1170 calc R
H11B H Uiso 0.29100 0.40910 -0.18330 1.000 0.1170 calc R
H12 H Uiso 0.28470 0.46390 -0.32570 1.000 0.1000 calc R
H13A H Uiso 0.64250 0.46960 -0.30520 1.000 0.1540 calc R
H13B H Uiso 0.58790 0.42610 -0.29570 1.000 0.1540 calc R
H13C H Uiso 0.69290 0.44900 -0.15910 1.000 0.1540 calc R
H14A H Uiso 0.88610 0.39860 0.28930 1.000 0.0870 calc R
H14B H Uiso 0.76400 0.40580 0.13210 1.000 0.0870 calc R
H15A H Uiso 0.70510 0.34310 0.19660 1.000 0.0930 calc R
H15B H Uiso 0.50090 0.36650 0.16050 1.000 0.0930 calc R
H16A H Uiso 0.48390 0.38480 0.50330 1.000 0.0830 calc R
H16B H Uiso 0.36550 0.39080 0.34520 1.000 0.0830 calc R
H17A H Uiso 0.53570 0.44750 0.43290 1.000 0.0950 calc R
H17B H Uiso 0.74420 0.42540 0.47670 1.000 0.0950 calc R
H18A H Uiso 0.50550 0.31330 0.46830 1.000 0.1350 calc R
H18B H Uiso 0.56710 0.29930 0.33510 1.000 0.1350 calc R
H18C H Uiso 0.36360 0.32190 0.31830 1.000 0.1350 calc R
H6 H Uiso 1.09330 0.45790 0.17210 1.000 0.1520 calc R
H19 H Uiso 1.16880 0.56100 0.37530 1.000 0.0840 calc R
H22 H Uiso 0.88720 0.52610 -0.19810 1.000 0.0730 calc R
H29A H Uiso 0.83060 0.64890 0.16670 1.000 0.0940 calc R
H29B H Uiso 0.99150 0.68190 0.21260 1.000 0.0940 calc R
H30 H Uiso 1.07430 0.62770 0.35560 1.000 0.0830 calc R
H31A H Uiso 1.41450 0.62010 0.35230 1.000 0.1430 calc R
H31B H Uiso 1.35580 0.66360 0.34900 1.000 0.1430 calc R
H31C H Uiso 1.36890 0.64300 0.21110 1.000 0.1430 calc R
H32A H Uiso 0.71900 0.68180 -0.12830 1.000 0.0860 calc R
H32B H Uiso 0.60420 0.68720 -0.28720 1.000 0.0860 calc R
H33A H Uiso 0.77790 0.74480 -0.20530 1.000 0.0780 calc R
H33B H Uiso 0.98530 0.72260 -0.15340 1.000 0.0780 calc R
H34A H Uiso 1.12820 0.69030 -0.32870 1.000 0.0880 calc R
H34B H Uiso 1.01760 0.69470 -0.48900 1.000 0.0880 calc R
H35A H Uiso 0.74740 0.65750 -0.46200 1.000 0.0870 calc R
H35B H Uiso 0.95100 0.63420 -0.41140 1.000 0.0870 calc R
H36A H Uiso 0.92880 0.78400 -0.36300 1.000 0.1490 calc R
H36B H Uiso 1.02850 0.76280 -0.46740 1.000 0.1490 calc R
H36C H Uiso 1.13240 0.76120 -0.30570 1.000 0.1490 calc R


#===============================================================================

# 10. MOLECULAR GEOMETRY

_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
F1 C5 1.381(10) . . yes
F2 C23 1.347(12) . . yes
O1 C10 1.223(15) . . yes
O2 C10 1.289(13) . . yes
O3 C3 1.277(12) . . yes
O4 C11 1.437(13) . . yes
O4 C7 1.359(12) . . yes
O2 H2 0.8200 . . no
O5 C28 1.226(14) . . yes
O6 C28 1.305(13) . . yes
O7 C21 1.270(13) . . yes
O8 C29 1.414(10) . . yes
O8 C25 1.425(10) . . yes
O6 H6 0.8200 . . no
O9B C37B 1.08(2) . . yes
O10B C37B 1.28(3) . . yes
O11B C40B 1.52(3) . . yes
O12B C40B 1.37(3) . . yes
O13A C41A 1.17(4) . . yes
O14A C41A 1.29(3) . . yes
O15A C44A 1.25(2) . . yes
O16A C44A 1.31(3) . . yes
O9A C37A 1.71(3) . . yes
O10A C37A 1.11(4) . . yes
O11A C40A 1.19(4) . . yes
O12A C40A 1.27(3) . . yes
N1 C1 1.362(12) . . yes
N1 C12 1.463(13) . . yes
N1 C8 1.347(12) . . yes
N2 C14 1.477(14) . . yes
N2 C17 1.432(13) . . yes
N2 C6 1.341(12) . . yes
N3 C15 1.497(13) . . yes
N3 C16 1.488(14) . . yes
N3 C18 1.497(14) . . yes
O13B C41B 1.38(4) . . yes
O14B C41B 1.23(3) . . yes
N4 C30 1.487(13) . . yes
N4 C19 1.340(12) . . yes
N4 C26 1.434(12) . . yes
N5 C24 1.413(12) . . yes
N5 C32 1.458(14) . . yes
N5 C35 1.424(12) . . yes
N6 C34 1.488(13) . . yes
N6 C33 1.478(11) . . yes
N6 C36 1.491(14) . . yes
O15B C44B 1.26(3) . . yes
O16B C44B 1.12(3) . . yes
C1 C2 1.311(15) . . no
C2 C3 1.433(16) . . no
C2 C10 1.477(15) . . no
C3 C9 1.487(13) . . no
C4 C5 1.377(14) . . no
C4 C9 1.385(14) . . no
C5 C6 1.402(14) . . no
C6 C7 1.413(12) . . no
C7 C8 1.418(14) . . no
C8 C9 1.388(13) . . no
C11 C12 1.522(16) . . no
C12 C13 1.563(19) . . no
C14 C15 1.498(16) . . no
C16 C17 1.511(16) . . no
C1 H1 0.9300 . . no
C4 H4 0.9300 . . no
C11 H11A 0.9700 . . no
C11 H11B 0.9700 . . no
C12 H12 0.9800 . . no
C13 H13C 0.9600 . . no
C13 H13A 0.9600 . . no
C13 H13B 0.9600 . . no
C14 H14B 0.9700 . . no
C14 H14A 0.9700 . . no
C15 H15B 0.9700 . . no
C15 H15A 0.9700 . . no
C16 H16B 0.9700 . . no
C16 H16A 0.9700 . . no
C17 H17A 0.9700 . . no
C17 H17B 0.9700 . . no
C18 H18C 0.9600 . . no
C18 H18B 0.9600 . . no
C18 H18A 0.9600 . . no
C19 C20 1.373(15) . . no
C20 C21 1.404(16) . . no
C20 C28 1.499(15) . . no
C21 C27 1.453(15) . . no
C22 C27 1.391(13) . . no
C22 C23 1.347(13) . . no
C23 C24 1.398(15) . . no
C24 C25 1.342(12) . . no
C25 C26 1.410(13) . . no
C26 C27 1.368(14) . . no
C29 C30 1.485(14) . . no
C30 C31 1.510(15) . . no
C32 C33 1.547(15) . . no
C34 C35 1.498(15) . . no
C19 H19 0.9300 . . no
C22 H22 0.9300 . . no
C29 H29A 0.9700 . . no
C29 H29B 0.9700 . . no
C30 H30 0.9800 . . no
C31 H31B 0.9600 . . no
C31 H31A 0.9600 . . no
C31 H31C 0.9600 . . no
C32 H32A 0.9700 . . no
C32 H32B 0.9700 . . no
C33 H33B 0.9700 . . no
C33 H33A 0.9700 . . no
C34 H34A 0.9700 . . no
C34 H34B 0.9700 . . no
C35 H35B 0.9700 . . no
C35 H35A 0.9700 . . no
C36 H36A 0.9600 . . no
C36 H36C 0.9600 . . no
C36 H36B 0.9600 . . no
C37B C38B 1.46(3) . . no
C38B C39B 1.36(3) . . no
C39B C40B 1.29(3) . . no
C41A C42A 1.44(4) . . no
C42A C43A 1.31(3) . . no
C43A C44A 1.39(2) . . no
C37A C38A 1.63(4) . . no
C38A C39A 1.32(3) . . no
C39A C40A 1.61(4) . . no
C41B C42B 1.60(5) . . no
C42B C43B 1.47(5) . . 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
C7 O4 C11 112.3(7) . . . yes
C10 O2 H2 109.00 . . . no
C25 O8 C29 113.0(7) . . . yes
C28 O6 H6 110.00 . . . no
C1 N1 C12 120.0(8) . . . yes
C8 N1 C12 119.7(8) . . . yes
C1 N1 C8 120.4(8) . . . yes
C6 N2 C17 123.9(8) . . . yes
C6 N2 C14 120.8(9) . . . yes
C14 N2 C17 113.6(8) . . . yes
C16 N3 C18 110.8(9) . . . yes
C15 N3 C18 111.0(7) . . . yes
C15 N3 C16 107.8(7) . . . yes
C19 N4 C26 119.5(8) . . . yes
C26 N4 C30 119.1(7) . . . yes
C19 N4 C30 121.5(8) . . . yes
C24 N5 C35 125.3(8) . . . yes
C32 N5 C35 111.0(7) . . . yes
C24 N5 C32 123.5(8) . . . yes
C33 N6 C36 110.8(7) . . . yes
C34 N6 C36 109.8(9) . . . yes
C33 N6 C34 110.0(7) . . . yes
N1 C1 C2 123.5(9) . . . yes
C3 C2 C10 118.3(9) . . . no
C1 C2 C3 119.8(10) . . . no
C1 C2 C10 121.9(10) . . . no
C2 C3 C9 117.5(9) . . . no
O3 C3 C9 116.8(9) . . . yes
O3 C3 C2 125.7(10) . . . yes
C5 C4 C9 118.2(9) . . . no
C4 C5 C6 126.2(8) . . . no
F1 C5 C4 117.1(9) . . . yes
F1 C5 C6 116.6(8) . . . yes
N2 C6 C7 121.5(9) . . . yes
N2 C6 C5 125.3(8) . . . yes
C5 C6 C7 113.1(9) . . . no
O4 C7 C8 122.7(8) . . . yes
C6 C7 C8 122.8(9) . . . no
O4 C7 C6 114.4(8) . . . yes
N1 C8 C9 122.2(9) . . . yes
C7 C8 C9 118.8(8) . . . no
N1 C8 C7 118.9(9) . . . yes
C3 C9 C8 116.5(9) . . . no
C3 C9 C4 123.0(8) . . . no
C4 C9 C8 120.4(8) . . . no
O1 C10 C2 120.5(10) . . . yes
O2 C10 C2 117.8(10) . . . yes
O1 C10 O2 121.6(10) . . . yes
O4 C11 C12 110.0(9) . . . yes
N1 C12 C13 106.9(9) . . . yes
C11 C12 C13 111.4(9) . . . no
N1 C12 C11 106.9(8) . . . yes
N2 C14 C15 107.0(10) . . . yes
N3 C15 C14 110.5(8) . . . yes
N3 C16 C17 110.9(10) . . . yes
N2 C17 C16 108.2(8) . . . yes
C2 C1 H1 118.00 . . . no
N1 C1 H1 118.00 . . . no
C9 C4 H4 121.00 . . . no
C5 C4 H4 121.00 . . . no
O4 C11 H11A 110.00 . . . no
H11A C11 H11B 108.00 . . . no
C12 C11 H11B 110.00 . . . no
C12 C11 H11A 110.00 . . . no
O4 C11 H11B 110.00 . . . no
N1 C12 H12 111.00 . . . no
C13 C12 H12 110.00 . . . no
C11 C12 H12 111.00 . . . no
C12 C13 H13C 110.00 . . . no
H13A C13 H13B 110.00 . . . no
C12 C13 H13A 109.00 . . . no
H13B C13 H13C 109.00 . . . no
C12 C13 H13B 109.00 . . . no
H13A C13 H13C 109.00 . . . no
N2 C14 H14A 110.00 . . . no
N2 C14 H14B 110.00 . . . no
H14A C14 H14B 109.00 . . . no
C15 C14 H14B 110.00 . . . no
C15 C14 H14A 110.00 . . . no
N3 C15 H15B 110.00 . . . no
C14 C15 H15A 110.00 . . . no
C14 C15 H15B 109.00 . . . no
H15A C15 H15B 108.00 . . . no
N3 C15 H15A 110.00 . . . no
C17 C16 H16B 109.00 . . . no
H16A C16 H16B 108.00 . . . no
N3 C16 H16B 110.00 . . . no
N3 C16 H16A 110.00 . . . no
C17 C16 H16A 109.00 . . . no
C16 C17 H17A 110.00 . . . no
N2 C17 H17A 110.00 . . . no
N2 C17 H17B 110.00 . . . no
C16 C17 H17B 110.00 . . . no
H17A C17 H17B 108.00 . . . no
N3 C18 H18C 110.00 . . . no
H18B C18 H18C 109.00 . . . no
H18A C18 H18B 110.00 . . . no
N3 C18 H18B 109.00 . . . no
N3 C18 H18A 109.00 . . . no
H18A C18 H18C 109.00 . . . no
N4 C19 C20 123.7(9) . . . yes
C19 C20 C21 119.1(10) . . . no
C19 C20 C28 119.2(10) . . . no
C21 C20 C28 121.6(9) . . . no
O7 C21 C27 118.8(10) . . . yes
C20 C21 C27 118.1(9) . . . no
O7 C21 C20 123.1(10) . . . yes
C23 C22 C27 121.3(8) . . . no
F2 C23 C22 120.9(9) . . . yes
C22 C23 C24 122.1(10) . . . no
F2 C23 C24 116.9(9) . . . yes
N5 C24 C23 121.1(8) . . . yes
C23 C24 C25 116.9(9) . . . no
N5 C24 C25 122.0(8) . . . yes
O8 C25 C24 120.6(8) . . . yes
O8 C25 C26 117.3(8) . . . yes
C24 C25 C26 122.0(8) . . . no
N4 C26 C25 120.6(9) . . . yes
N4 C26 C27 119.1(9) . . . yes
C25 C26 C27 120.3(9) . . . no
C21 C27 C26 120.5(9) . . . no
C22 C27 C26 117.5(9) . . . no
C21 C27 C22 122.1(9) . . . no
O5 C28 O6 125.1(10) . . . yes
O6 C28 C20 115.0(10) . . . yes
O5 C28 C20 119.7(9) . . . yes
O8 C29 C30 111.7(9) . . . yes
N4 C30 C31 108.3(8) . . . yes
C29 C30 C31 114.5(9) . . . no
N4 C30 C29 108.8(8) . . . yes
N5 C32 C33 112.3(9) . . . yes
N6 C33 C32 107.2(7) . . . yes
N6 C34 C35 110.9(9) . . . yes
N5 C35 C34 110.3(8) . . . yes
N4 C19 H19 118.00 . . . no
C20 C19 H19 118.00 . . . no
C23 C22 H22 119.00 . . . no
C27 C22 H22 119.00 . . . no
O8 C29 H29A 109.00 . . . no
O8 C29 H29B 109.00 . . . no
C30 C29 H29A 109.00 . . . no
C30 C29 H29B 109.00 . . . no
H29A C29 H29B 108.00 . . . no
N4 C30 H30 108.00 . . . no
C29 C30 H30 108.00 . . . no
C31 C30 H30 108.00 . . . no
C30 C31 H31A 110.00 . . . no
C30 C31 H31B 109.00 . . . no
C30 C31 H31C 109.00 . . . no
H31A C31 H31B 109.00 . . . no
H31A C31 H31C 110.00 . . . no
H31B C31 H31C 109.00 . . . no
N5 C32 H32A 109.00 . . . no
N5 C32 H32B 109.00 . . . no
C33 C32 H32A 109.00 . . . no
C33 C32 H32B 109.00 . . . no
H32A C32 H32B 108.00 . . . no
N6 C33 H33A 110.00 . . . no
N6 C33 H33B 110.00 . . . no
C32 C33 H33A 110.00 . . . no
C32 C33 H33B 110.00 . . . no
H33A C33 H33B 108.00 . . . no
N6 C34 H34A 109.00 . . . no
N6 C34 H34B 109.00 . . . no
C35 C34 H34A 109.00 . . . no
C35 C34 H34B 109.00 . . . no
H34A C34 H34B 108.00 . . . no
N5 C35 H35A 110.00 . . . no
N5 C35 H35B 110.00 . . . no
C34 C35 H35A 110.00 . . . no
C34 C35 H35B 110.00 . . . no
H35A C35 H35B 108.00 . . . no
N6 C36 H36A 109.00 . . . no
N6 C36 H36B 109.00 . . . no
N6 C36 H36C 109.00 . . . no
H36A C36 H36B 110.00 . . . no
H36A C36 H36C 110.00 . . . no
H36B C36 H36C 110.00 . . . no
O9B C37B O10B 109(2) . . . yes
O9B C37B C38B 131(2) . . . yes
O10B C37B C38B 120.7(17) . . . yes
C37B C38B C39B 127.7(19) . . . no
C38B C39B C40B 136(2) . . . no
O11B C40B O12B 93.7(19) . . . yes
O11B C40B C39B 123.0(18) . . . yes
O12B C40B C39B 139(2) . . . yes
O13A C41A O14A 119(3) . . . yes
O13A C41A C42A 122(2) . . . yes
O14A C41A C42A 119(3) . . . yes
C41A C42A C43A 129(2) . . . no
C42A C43A C44A 142(2) . . . no
O15A C44A O16A 122.1(18) . . . yes
O15A C44A C43A 129.4(19) . . . yes
O16A C44A C43A 108.4(16) . . . yes
O9A C37A O10A 138(3) . . . yes
O9A C37A C38A 97.2(18) . . . yes
O10A C37A C38A 124(2) . . . yes
C37A C38A C39A 129(2) . . . no
C38A C39A C40A 122(2) . . . no
O11A C40A O12A 144(3) . . . yes
O11A C40A C39A 119(2) . . . yes
O12A C40A C39A 93(2) . . . yes
O13B C41B O14B 113(3) . . . yes
O13B C41B C42B 125(3) . . . yes
O14B C41B C42B 123(3) . . . yes
C41B C42B C43B 136(4) . . . no
O15B C44B O16B 129(3) . . . yes

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
C11 O4 C7 C6 161.3(10) . . . . no
C11 O4 C7 C8 -21.8(15) . . . . no
C7 O4 C11 C12 53.8(12) . . . . no
C25 O8 C29 C30 62.0(11) . . . . no
C29 O8 C25 C26 -34.4(13) . . . . no
C29 O8 C25 C24 149.3(10) . . . . no
C1 N1 C12 C13 96.9(10) . . . . no
C8 N1 C12 C13 -82.6(11) . . . . no
C1 N1 C8 C7 174.4(10) . . . . no
C12 N1 C8 C7 -6.1(16) . . . . no
C8 N1 C1 C2 3.9(16) . . . . no
C12 N1 C1 C2 -175.6(11) . . . . no
C8 N1 C12 C11 36.7(14) . . . . no
C1 N1 C12 C11 -143.8(10) . . . . no
C1 N1 C8 C9 -2.5(16) . . . . no
C12 N1 C8 C9 177.1(11) . . . . no
C6 N2 C14 C15 -133.9(10) . . . . no
C14 N2 C6 C7 54.5(15) . . . . no
C17 N2 C6 C7 -141.4(12) . . . . no
C14 N2 C17 C16 -59.6(12) . . . . no
C17 N2 C6 C5 33.2(18) . . . . no
C6 N2 C17 C16 135.3(11) . . . . no
C17 N2 C14 C15 60.5(11) . . . . no
C14 N2 C6 C5 -130.9(11) . . . . no
C18 N3 C16 C17 179.4(7) . . . . no
C15 N3 C16 C17 -59.0(10) . . . . no
C16 N3 C15 C14 60.4(12) . . . . no
C18 N3 C15 C14 -178.1(10) . . . . no
C26 N4 C30 C29 25.8(12) . . . . no
C19 N4 C30 C31 81.4(11) . . . . no
C30 N4 C19 C20 -178.2(10) . . . . no
C26 N4 C30 C31 -99.2(10) . . . . no
C26 N4 C19 C20 2.5(16) . . . . no
C19 N4 C30 C29 -153.6(10) . . . . no
C30 N4 C26 C27 -179.6(9) . . . . no
C30 N4 C26 C25 -0.9(14) . . . . no
C19 N4 C26 C27 -0.2(15) . . . . no
C19 N4 C26 C25 178.5(10) . . . . no
C35 N5 C24 C25 143.1(11) . . . . no
C35 N5 C24 C23 -35.0(16) . . . . no
C24 N5 C35 C34 -128.1(10) . . . . no
C35 N5 C32 C33 -57.9(11) . . . . no
C24 N5 C32 C33 127.7(9) . . . . no
C32 N5 C24 C25 -43.3(16) . . . . no
C32 N5 C24 C23 138.6(11) . . . . no
C32 N5 C35 C34 57.6(12) . . . . no
C36 N6 C33 C32 -178.4(9) . . . . no
C34 N6 C33 C32 -56.9(10) . . . . no
C36 N6 C34 C35 -178.0(8) . . . . no
C33 N6 C34 C35 59.8(10) . . . . no
N1 C1 C2 C3 -2.4(16) . . . . no
N1 C1 C2 C10 179.2(10) . . . . no
C3 C2 C10 O2 -3.0(16) . . . . no
C10 C2 C3 O3 -0.8(17) . . . . no
C1 C2 C3 O3 -179.2(11) . . . . no
C1 C2 C10 O2 175.4(11) . . . . no
C1 C2 C10 O1 -0.6(18) . . . . no
C3 C2 C10 O1 -179.0(11) . . . . no
C1 C2 C3 C9 -0.3(16) . . . . no
C10 C2 C3 C9 178.1(10) . . . . no
C2 C3 C9 C8 1.5(15) . . . . no
C2 C3 C9 C4 177.5(10) . . . . no
O3 C3 C9 C4 -3.5(16) . . . . no
O3 C3 C9 C8 -179.5(10) . . . . no
C5 C4 C9 C3 -178.3(10) . . . . no
C9 C4 C5 F1 176.2(9) . . . . no
C9 C4 C5 C6 0.5(17) . . . . no
C5 C4 C9 C8 -2.4(16) . . . . no
C4 C5 C6 N2 -177.9(11) . . . . no
C4 C5 C6 C7 -2.9(16) . . . . no
F1 C5 C6 N2 6.4(16) . . . . no
F1 C5 C6 C7 -178.7(9) . . . . no
C5 C6 C7 O4 -175.5(10) . . . . no
N2 C6 C7 O4 -0.4(17) . . . . no
C5 C6 C7 C8 7.6(16) . . . . no
N2 C6 C7 C8 -177.3(11) . . . . no
C6 C7 C8 C9 -9.8(18) . . . . no
O4 C7 C8 C9 173.5(11) . . . . no
C6 C7 C8 N1 173.2(11) . . . . no
O4 C7 C8 N1 -3.5(17) . . . . no
C7 C8 C9 C4 6.9(17) . . . . no
C7 C8 C9 C3 -177.0(10) . . . . no
N1 C8 C9 C3 -0.1(16) . . . . no
N1 C8 C9 C4 -176.2(10) . . . . no
O4 C11 C12 C13 55.9(11) . . . . no
O4 C11 C12 N1 -60.5(12) . . . . no
N2 C14 C15 N3 -59.5(11) . . . . no
N3 C16 C17 N2 58.3(11) . . . . no
N4 C19 C20 C21 -4.2(17) . . . . no
N4 C19 C20 C28 178.7(10) . . . . no
C19 C20 C21 C27 3.5(16) . . . . no
C19 C20 C28 O6 178.1(10) . . . . no
C19 C20 C21 O7 -177.3(11) . . . . no
C21 C20 C28 O6 1.1(16) . . . . no
C28 C20 C21 C27 -179.5(10) . . . . no
C19 C20 C28 O5 -6.4(17) . . . . no
C28 C20 C21 O7 -0.3(18) . . . . no
C21 C20 C28 O5 176.6(11) . . . . no
C20 C21 C27 C22 179.0(10) . . . . no
O7 C21 C27 C26 179.4(10) . . . . no
O7 C21 C27 C22 -0.3(16) . . . . no
C20 C21 C27 C26 -1.4(16) . . . . no
C27 C22 C23 F2 -175.9(10) . . . . no
C27 C22 C23 C24 -1.3(17) . . . . no
C23 C22 C27 C26 0.4(15) . . . . no
C23 C22 C27 C21 -179.9(10) . . . . no
F2 C23 C24 C25 175.7(10) . . . . no
F2 C23 C24 N5 -6.1(16) . . . . no
C22 C23 C24 N5 179.2(10) . . . . no
C22 C23 C24 C25 1.0(17) . . . . no
N5 C24 C25 O8 -1.8(16) . . . . no
N5 C24 C25 C26 -178.0(10) . . . . no
C23 C24 C25 O8 176.3(10) . . . . no
C23 C24 C25 C26 0.2(16) . . . . no
C24 C25 C26 N4 -179.6(10) . . . . no
O8 C25 C26 C27 -177.3(9) . . . . no
O8 C25 C26 N4 4.1(15) . . . . no
C24 C25 C26 C27 -1.0(17) . . . . no
C25 C26 C27 C21 -178.9(10) . . . . no
N4 C26 C27 C21 -0.3(15) . . . . no
C25 C26 C27 C22 0.7(15) . . . . no
N4 C26 C27 C22 179.3(9) . . . . no
O8 C29 C30 C31 65.3(11) . . . . no
O8 C29 C30 N4 -56.0(11) . . . . no
N5 C32 C33 N6 56.8(10) . . . . no
N6 C34 C35 N5 -59.0(11) . . . . no
O9B C37B C38B C39B 165(2) . . . . no
O10B C37B C38B C39B -13(3) . . . . no
C37B C38B C39B C40B -2(4) . . . . no
C38B C39B C40B O11B 17(4) . . . . no
C38B C39B C40B O12B 167(3) . . . . no
O13A C41A C42A C43A 7(4) . . . . no
O14A C41A C42A C43A 180(2) . . . . no
C41A C42A C43A C44A 0(5) . . . . no
C42A C43A C44A O15A -177(3) . . . . no
C42A C43A C44A O16A 7(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
F1 N2 2.802(9) . . no
F1 C17 2.791(12) . . no
F1 C28 3.324(13) . . no
F2 C35 2.756(12) . . no
F2 N5 2.739(9) . . no
F1 H17A 2.4100 . . no
F1 H17B 2.7900 . . no
F2 H35A 2.8300 . . no
F2 H35B 2.3100 . . no
O1 C30 3.354(13) . 1_454 no
O1 C35 3.361(14) . 1_455 no
O1 C19 3.386(13) . 1_454 no
O2 C34 3.346(13) . 1_455 no
O2 C35 3.397(14) . 1_455 no
O2 C32 3.151(15) . . no
O2 O3 2.540(10) . . no
O2 C24 3.400(14) . 1_455 no
O3 O2 2.540(10) . . no
O3 C25 3.382(14) . . no
O4 C15 3.273(12) . . no
O4 N1 2.805(9) . . no
O4 C14 2.809(12) . . no
O4 N2 2.676(10) . . no
O5 C12 3.260(12) . 1_656 no
O5 C1 3.299(12) . 1_656 no
O6 C17 3.338(15) . 1_655 no
O6 C16 3.417(14) . 1_655 no
O6 C14 3.187(15) . . no
O6 C6 3.390(15) . 1_655 no
O6 O7 2.528(10) . . no
O7 O6 2.528(10) . . no
O8 C32 2.869(12) . . no
O8 N5 2.816(10) . . no
O8 C33 3.408(11) . . no
O8 N4 2.796(9) . . no
O9A N6 2.91(2) . 1_556 no
O9B C36 3.25(2) . 1_556 no
O9B C33 3.38(2) . 1_556 no
O9B N6 2.60(2) . 1_556 no
O10A C40A 3.04(3) . . no
O10A C34 3.29(2) . 1_556 no
O10A N6 3.102(18) . 1_556 no
O10A O11A 2.32(3) . . no
O10A C36 3.32(2) . 1_556 no
O10B C34 3.33(2) . 1_556 no
O10B C40B 3.09(3) . . no
O10B N6 3.148(17) . 1_556 no
O10B O11B 2.46(2) . . no
O11A O10A 2.32(3) . . no
O11A C29 3.38(3) . . no
O11A C37A 2.88(4) . . no
O11A C42A 3.32(4) . 2_755 no
O11B C32 3.39(2) . . no
O11B O10B 2.46(2) . . no
O11B C29 3.34(2) . . no
O11B C37B 3.16(3) . . no
O12A C18 3.38(3) . 2_655 no
O12A C36 3.34(2) . 1_455 no
O12B C32 3.30(2) . . no
O12B C36 3.27(2) . 1_455 no
O13A C44A 3.22(2) . . no
O13A C39A 3.39(3) . 2_645 no
O13A O16A 2.49(2) . . no
O13B C14 3.36(3) . . no
O13B O16B 2.43(3) . . no
O13B C44B 2.95(4) . . no
O14A C14 3.36(2) . . no
O14A C15 3.28(2) . . no
O14B C18 3.20(3) . 1_655 no
O15A N3 2.85(2) . 1_554 no
O15B C15 3.42(2) . 1_554 no
O15B C43B 2.37(4) . . no
O15B C18 3.08(2) . 1_554 no
O15B C16 3.41(2) . 1_554 no
O15B N3 2.51(2) . 1_554 no
O16A O13A 2.49(2) . . no
O16A N3 3.23(2) . 1_554 no
O16A C41A 3.02(3) . . no
O16A C16 3.28(2) . 1_554 no
O16B C43B 2.87(5) . . no
O16B C16 3.249(19) . 1_554 no
O16B N3 3.173(17) . 1_554 no
O16B C42B 3.18(5) . . no
O16B O13B 2.43(3) . . no
O16B C41B 3.09(3) . . no
O1 H19 2.5300 . 1_454 no
O1 H1 2.4900 . . no
O1 H35B 2.4700 . 1_455 no
O1 H30 2.6300 . 1_454 no
O2 H32A 2.8800 . . no
O2 H34A 2.5900 . 1_455 no
O2 H32B 2.7200 . . no
O3 H4 2.5600 . . no
O3 H2 1.7700 . . no
O3 H31C 2.6300 . 1_455 no
O3 H29A 2.7800 . . no
O4 H14B 2.3300 . . no
O4 H15B 2.7700 . . no
O4 H13C 2.5500 . . no
O5 H1 2.4500 . 1_656 no
O5 H17A 2.6000 . 1_655 no
O5 H19 2.4600 . . no
O5 H12 2.4400 . 1_656 no
O6 H17A 2.8200 . 1_655 no
O6 H14A 2.6800 . . no
O6 H16B 2.7300 . 1_655 no
O7 H6 1.7600 . . no
O7 H11A 2.5800 . 1_655 no
O7 H13C 2.6600 . . no
O7 H22 2.5200 . . no
O8 H31C 2.6900 . . no
O8 H32A 2.3200 . . no
O9A H31B 2.8500 . 1_455 no
O10A H34B 2.7200 . 1_556 no
O10A H29B 2.8500 . . no
O10A H36B 2.7700 . 1_556 no
O10B H34B 2.8600 . 1_556 no
O11A H32A 2.7900 . . no
O11A H29B 2.8700 . . no
O11B H32A 2.6200 . . no
O12A H18B 2.5500 . 2_655 no
O12A H36C 2.3900 . 1_455 no
O12A H33A 2.7900 . . no
O12B H18B 2.8600 . 2_655 no
O12B H36C 2.3400 . 1_455 no
O12B H33A 2.7800 . . no
O13A H15A 2.9000 . . no
O13A H14B 2.7800 . . no
O13B H14B 2.5900 . . no
O14A H18C 2.5700 . 1_655 no
O14A H15A 2.4800 . . no
O14A H36A 2.7600 . 2_745 no
O14B H15B 2.7500 . 1_655 no
O14B H18C 2.3000 . 1_655 no
O14B H16B 2.9100 . 1_655 no
O16A H13B 2.7700 . . no
O16A H16A 2.7800 . 1_554 no
O16B H18A 2.8900 . 1_554 no
O16B H16A 2.6400 . 1_554 no
O16B H13B 2.8700 . . no
N1 O4 2.805(9) . . no
N2 O4 2.676(10) . . no
N2 F1 2.802(9) . . no
N2 N3 2.825(10) . . no
N3 C44B 3.15(3) . 1_556 no
N3 N2 2.825(10) . . no
N3 O16A 3.23(2) . 1_556 no
N3 O16B 3.173(17) . 1_556 no
N3 O15A 2.85(2) . 1_556 no
N3 C44A 3.375(19) . 1_556 no
N3 O15B 2.51(2) . 1_556 no
N4 O8 2.796(9) . . no
N5 F2 2.739(9) . . no
N5 O8 2.816(10) . . no
N5 N6 2.858(10) . . no
N6 N5 2.858(10) . . no
N6 O10A 3.102(18) . 1_554 no
N6 O10B 3.148(17) . 1_554 no
N6 C37A 3.17(3) . 1_554 no
N6 O9A 2.91(2) . 1_554 no
N6 C37B 3.35(2) . 1_554 no
N6 O9B 2.60(2) . 1_554 no
C1 O5 3.299(12) . 1_454 no
C1 C22 3.484(14) . 1_455 no
C2 C22 3.507(15) . . no
C2 C22 3.449(15) . 1_455 no
C2 C23 3.542(16) . 1_455 no
C2 C23 3.428(16) . . no
C3 C26 3.533(16) . 1_455 no
C3 C27 3.480(15) . 1_455 no
C3 C26 3.591(16) . . no
C3 C22 3.568(15) . . no
C3 C27 3.504(15) . . no
C4 C21 3.515(16) . . no
C4 C20 3.459(16) . . no
C4 C20 3.465(16) . 1_455 no
C4 C19 3.560(15) . . no
C5 C20 3.595(15) . 1_455 no
C5 C28 3.518(15) . . no
C5 C20 3.423(15) . . no
C5 C28 3.459(15) . 1_455 no
C6 C28 3.589(16) . 1_455 no
C6 O6 3.390(15) . 1_455 no
C7 C13 3.286(14) . . no
C8 C21 3.508(16) . 1_455 no
C9 C27 3.450(15) . . no
C9 C27 3.560(15) . 1_455 no
C9 C21 3.444(16) . 1_455 no
C9 C21 3.523(16) . . no
C10 C23 3.451(18) . 1_455 no
C10 C23 3.557(18) . . no
C10 C24 3.546(16) . 1_455 no
C12 O5 3.260(12) . 1_454 no
C13 C17 3.514(14) . 1_554 no
C13 C7 3.286(14) . . no
C14 O4 2.809(12) . . no
C14 O6 3.187(15) . . no
C14 O14A 3.36(2) . . no
C14 O13B 3.36(3) . . no
C15 O15B 3.42(2) . 1_556 no
C15 O4 3.273(12) . . no
C15 O14A 3.28(2) . . no
C16 O6 3.417(14) . 1_455 no
C16 O16B 3.249(19) . 1_556 no
C16 O16A 3.28(2) . 1_556 no
C16 O15B 3.41(2) . 1_556 no
C17 C13 3.514(14) . 1_556 no
C17 F1 2.791(12) . . no
C17 O6 3.338(15) . 1_455 no
C18 O9B 3.28(2) . 2_646 no
C18 O12A 3.38(3) . 2_645 no
C18 O14B 3.20(3) . 1_455 no
C18 O15B 3.08(2) . 1_556 no
C18 C44B 3.55(3) . 1_556 no
C18 O9A 3.24(2) . 2_646 no
C19 C4 3.560(15) . . no
C19 O1 3.386(13) . 1_656 no
C20 C5 3.595(15) . 1_655 no
C20 C5 3.423(15) . . no
C20 C4 3.459(16) . . no
C20 C4 3.465(16) . 1_655 no
C21 C9 3.523(16) . . no
C21 C9 3.444(16) . 1_655 no
C21 C4 3.515(16) . . no
C21 C8 3.508(16) . 1_655 no
C22 C1 3.484(14) . 1_655 no
C22 C2 3.449(15) . 1_655 no
C22 C3 3.568(15) . . no
C22 C2 3.507(15) . . no
C23 C2 3.428(16) . . no
C23 C2 3.542(16) . 1_655 no
C23 C10 3.557(18) . . no
C23 C10 3.451(18) . 1_655 no
C24 C10 3.546(16) . 1_655 no
C24 O2 3.400(14) . 1_655 no
C25 O3 3.382(14) . . no
C26 C3 3.533(16) . 1_655 no
C26 C3 3.591(16) . . no
C27 C3 3.504(15) . . no
C27 C9 3.560(15) . 1_655 no
C27 C3 3.480(15) . 1_655 no
C27 C9 3.450(15) . . no
C28 C6 3.589(16) . 1_655 no
C28 F1 3.324(13) . . no
C28 C5 3.459(15) . 1_655 no
C28 C5 3.518(15) . . no
C29 O11B 3.34(2) . . no
C29 O11A 3.38(3) . . no
C30 O1 3.354(13) . 1_656 no
C31 C37B 3.60(2) . 1_655 no
C32 O8 2.869(12) . . no
C32 O11B 3.39(2) . . no
C32 O12B 3.30(2) . . no
C32 O2 3.151(15) . . no
C33 O9B 3.38(2) . 1_554 no
C33 O8 3.408(11) . . no
C34 O2 3.346(13) . 1_655 no
C34 O10A 3.29(2) . 1_554 no
C34 O10B 3.33(2) . 1_554 no
C35 F2 2.756(12) . . no
C35 O1 3.361(14) . 1_655 no
C35 O2 3.397(14) . 1_655 no
C36 O15A 3.33(2) . 2_754 no
C36 O12B 3.27(2) . 1_655 no
C36 O15B 3.26(2) . 2_754 no
C36 O9B 3.25(2) . 1_554 no
C36 O12A 3.34(2) . 1_655 no
C36 O10A 3.32(2) . 1_554 no
C36 C37A 3.51(3) . 1_554 no
C37A C36 3.51(3) . 1_556 no
C37A O11A 2.88(4) . . no
C37A N6 3.17(3) . 1_556 no
C37B N6 3.35(2) . 1_556 no
C37B C31 3.60(2) . 1_455 no
C37B O11B 3.16(3) . . no
C40A C42A 3.56(3) . 2_755 no
C40A O10A 3.04(3) . . no
C40B O10B 3.09(3) . . no
C41A O16A 3.02(3) . . no
C41A C39A 3.51(4) . 2_645 no
C41B C44B 3.17(4) . . no
C41B O16B 3.09(3) . . no
C42B O16B 3.18(5) . . no
C42B C44B 2.69(5) . . no
C43B O15B 2.37(4) . . no
C43B C44B 1.94(5) . . no
C43B O16B 2.87(5) . . no
C44A O13A 3.22(2) . . no
C44A N3 3.375(19) . 1_554 no
C44B N3 3.15(3) . 1_554 no
C44B O13B 2.95(4) . . no
C44B C41B 3.17(4) . . no
C44B C43B 1.94(5) . . no
C44B C18 3.55(3) . 1_554 no
C44B C42B 2.69(5) . . no
C1 H13A 3.0900 . . no
C3 H2 2.2500 . . no
C5 H17A 2.7400 . . no
C7 H13C 2.8100 . . no
C7 H14B 2.7100 . . no
C8 H11A 2.8600 . . no
C8 H13C 2.8900 . . no
C10 H35B 2.8700 . 1_455 no
C13 H17A 3.0600 . 1_554 no
C16 H13B 3.0900 . 1_556 no
C17 H13B 2.9800 . 1_556 no
C19 H31A 2.8800 . . no
C21 H6 2.2700 . . no
C23 H35B 2.7100 . . no
C25 H32A 2.7000 . . no
C26 H29A 2.8500 . . no
C28 H17A 2.8600 . 1_655 no
C37B H31B 2.7900 . 1_455 no
C39B H33B 2.9900 . 1_455 no
C40A H32A 3.0600 . . no
C40A H33A 3.0000 . . no
C41A H15A 3.1000 . . no
C41B H15B 3.0800 . 1_655 no
C43A H11B 3.0000 . 1_655 no
C43B H11B 3.0700 . 1_655 no
C44A H11B 3.0900 . 1_655 no
H1 O5 2.4500 . 1_454 no
H1 O1 2.4900 . . no
H1 H12 2.3100 . . no
H2 C3 2.2500 . . no
H2 O3 1.7700 . . no
H4 O3 2.5600 . . no
H6 O7 1.7600 . . no
H6 C21 2.2700 . . no
H11A C8 2.8600 . . no
H11A O7 2.5800 . 1_455 no
H11B C43B 3.0700 . 1_455 no
H11B C43A 3.0000 . 1_455 no
H11B C44A 3.0900 . 1_455 no
H12 O5 2.4400 . 1_454 no
H12 H1 2.3100 . . no
H13A C1 3.0900 . . no
H13B H16A 2.4000 . 1_554 no
H13B O16A 2.7700 . . no
H13B C16 3.0900 . 1_554 no
H13B O16B 2.8700 . . no
H13B C17 2.9800 . 1_554 no
H13C O7 2.6600 . . no
H13C O4 2.5500 . . no
H13C C7 2.8100 . . no
H13C C8 2.8900 . . no
H14A O6 2.6800 . . no
H14A H17B 2.5000 . . no
H14B O13A 2.7800 . . no
H14B C7 2.7100 . . no
H14B O13B 2.5900 . . no
H14B O4 2.3300 . . no
H15A O13A 2.9000 . . no
H15A C41A 3.1000 . . no
H15A H18B 2.4100 . . no
H15A O14A 2.4800 . . no
H15B C41B 3.0800 . 1_455 no
H15B H16B 2.4200 . . no
H15B O4 2.7700 . . no
H15B O14B 2.7500 . 1_455 no
H15B H18C 2.5600 . . no
H16A H18A 2.5200 . . no
H16A H13B 2.4000 . 1_556 no
H16A O16B 2.6400 . 1_556 no
H16A O16A 2.7800 . 1_556 no
H16B H18C 2.4100 . . no
H16B O6 2.7300 . 1_455 no
H16B O14B 2.9100 . 1_455 no
H16B H15B 2.4200 . . no
H17A F1 2.4100 . . no
H17A O6 2.8200 . 1_455 no
H17A C5 2.7400 . . no
H17A O5 2.6000 . 1_455 no
H17A C28 2.8600 . 1_455 no
H17A C13 3.0600 . 1_556 no
H17B H14A 2.5000 . . no
H17B F1 2.7900 . . no
H18A H16A 2.5200 . . no
H18A O9B 2.6800 . 2_646 no
H18A O9A 2.7000 . 2_646 no
H18A O16B 2.8900 . 1_556 no
H18B H36C 2.5300 . 2_745 no
H18B O12A 2.5500 . 2_645 no
H18B H15A 2.4100 . . no
H18B O12B 2.8600 . 2_645 no
H18C O14A 2.5700 . 1_455 no
H18C O14B 2.3000 . 1_455 no
H18C H15B 2.5600 . . no
H18C H16B 2.4100 . . no
H18C H36A 2.5300 . 2_645 no
H19 O5 2.4600 . . no
H19 H30 2.4100 . . no
H19 O1 2.5300 . 1_656 no
H22 O7 2.5200 . . no
H29A C26 2.8500 . . no
H29A O3 2.7800 . . no
H29B H31B 2.5700 . . no
H29B O11A 2.8700 . . no
H29B O10A 2.8500 . . no
H30 O1 2.6300 . 1_656 no
H30 H19 2.4100 . . no
H31A C19 2.8800 . . no
H31B C37B 2.7900 . 1_655 no
H31B H29B 2.5700 . . no
H31B O9A 2.8500 . 1_655 no
H31C O3 2.6300 . 1_655 no
H31C O8 2.6900 . . no
H32A O8 2.3200 . . no
H32A O11B 2.6200 . . no
H32A O11A 2.7900 . . no
H32A C40A 3.0600 . . no
H32A C25 2.7000 . . no
H32A O2 2.8800 . . no
H32B H35A 2.4400 . . no
H32B O2 2.7200 . . no
H33A H36A 2.5000 . . no
H33A O12A 2.7900 . . no
H33A O12B 2.7800 . . no
H33A C40A 3.0000 . . no
H33B C39B 2.9900 . 1_655 no
H33B H34A 2.4800 . . no
H33B H36C 2.4300 . . no
H34A H33B 2.4800 . . no
H34A H36C 2.4800 . . no
H34A O2 2.5900 . 1_655 no
H34B H36B 2.3800 . . no
H34B O10A 2.7200 . 1_554 no
H34B O10B 2.8600 . 1_554 no
H35A H32B 2.4400 . . no
H35A F2 2.8300 . . no
H35B O1 2.4700 . 1_655 no
H35B F2 2.3100 . . no
H35B C23 2.7100 . . no
H35B C10 2.8700 . 1_655 no
H36A O14A 2.7600 . 2_755 no
H36A O15A 2.8900 . 2_754 no
H36A H18C 2.5300 . 2_655 no
H36A H33A 2.5000 . . no
H36B H34B 2.3800 . . no
H36B O10A 2.7700 . 1_554 no
H36B O15B 2.7900 . 2_754 no
H36C H18B 2.5300 . 2_755 no
H36C H34A 2.4800 . . no
H36C O12A 2.3900 . 1_655 no
H36C O12B 2.3400 . 1_655 no
H36C H33B 2.4300 . . 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
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
O2 H2 O3 0.8200 1.7700 2.540(10) 155.00 . yes
O6 H6 O7 0.8200 1.7600 2.528(10) 155.00 . yes
C1 H1 O5 0.9300 2.4500 3.299(12) 151.00 1_454 yes
C11 H11A O7 0.9700 2.5800 3.433(15) 147.00 1_455 yes
C12 H12 O5 0.9800 2.4400 3.260(12) 141.00 1_454 yes
C13 H13C O4 0.9600 2.5500 2.900(13) 101.00 . yes
C14 H14B O4 0.9700 2.3300 2.809(12) 109.00 . yes
C15 H15A O14A 0.9700 2.4800 3.28(2) 140.00 . yes
C17 H17A F1 0.9700 2.4100 2.791(12) 103.00 . yes
C18 H18C O14A 0.9600 2.5700 3.52(2) 169.00 1_455 yes
C19 H19 O1 0.9300 2.5300 3.386(13) 154.00 1_656 yes
C19 H19 O5 0.9300 2.4600 2.781(13) 100.00 . yes
C32 H32A O8 0.9700 2.3200 2.869(12) 115.00 . yes
C34 H34A O2 0.9700 2.5900 3.346(13) 135.00 1_655 yes
C35 H35B F2 0.9700 2.3100 2.756(12) 107.00 . yes
C35 H35B O1 0.9700 2.4700 3.361(14) 152.00 1_655 yes
C36 H36C O12B 0.9600 2.3400 3.27(2) 165.00 1_655 yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===END
_database_code_depnum_ccdc_archive 'CCDC 983849'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_LevoTMGlutaricAcid293K

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            
'Levofloxacin Tetramethylene glutaric acid salt'
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H21 F N3 O4, C8.58 H8 O3.16,  0.42(C O2)'
# 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            'C27 H29 F N3 O8'
_chemical_formula_iupac          ?
_chemical_formula_weight         542.53
_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 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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 0.0033 0.0016 '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  'C 2y'
_symmetry_space_group_name_H-M   'C 2'
_symmetry_Int_Tables_number      5

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,-z

_cell_length_a                   18.1030(12)
_cell_length_b                   6.7410(4)
_cell_length_c                   23.9230(17)
_cell_angle_alpha                90
_cell_angle_beta                 93.800(7)
_cell_angle_gamma                90
_cell_volume                     2913.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11200
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.5
_cell_special_details            
;
;

_exptl_crystal_description       fiber
_exptl_crystal_colour            colorless

_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1140
_exptl_absorpt_coefficient_mu    0.096
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# 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,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_process_details   ?

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      293(2)
_diffrn_source_power             0.1
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_source                   MicroMax003_Mo
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_specimen_support Loop
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       'profile data from ω-scans'
# number of measured reflections (redundant set)
_diffrn_reflns_number            22896
_diffrn_reflns_av_R_equivalents  0.091
_diffrn_reflns_av_unetI/netI     0.142
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_reduction_process 
;
;
_diffrn_measurement_details      
;
scan:
	Number of images: 200
	           Slice: -30.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 60.0000
	             Phi: 0.0000
	             XTD: 44.9019
	          2theta: -20.0624
scan:
	Number of images: 200
	           Slice: -30.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 60.0000
	             Phi: 90.0000
	             XTD: 44.9019
	          2theta: -20.0624
scan:
	Number of images: 200
	           Slice: -110.0000 - -10.0000
	     Image width: 0.5000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -60.0000
	             Phi: 180.0000
	             XTD: 44.9019
	          2theta: -20.0624
scan:
	Number of images: 200
	           Slice: -110.0000 - -10.0000
	     Image width: 0.5000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -60.0000
	             Phi: 270.0000
	             XTD: 44.9019
	          2theta: -20.0624

;
_diffrn_orient_matrix_UB_11      0.054065
_diffrn_orient_matrix_UB_12      0.005759
_diffrn_orient_matrix_UB_13      -0.006463
_diffrn_orient_matrix_UB_21      -0.012199
_diffrn_orient_matrix_UB_22      0.000921
_diffrn_orient_matrix_UB_23      -0.041446
_diffrn_orient_matrix_UB_31      -0.002023
_diffrn_orient_matrix_UB_32      0.148386
_diffrn_orient_matrix_UB_33      0.000508
_diffrn_orient_matrix_type       FS_PROCESS
_diffrn_reflns_transf_matrix_11  0.054065
_diffrn_reflns_transf_matrix_12  0.005759
_diffrn_reflns_transf_matrix_13  -0.006463
_diffrn_reflns_transf_matrix_21  -0.012199
_diffrn_reflns_transf_matrix_22  0.000921
_diffrn_reflns_transf_matrix_23  -0.041446
_diffrn_reflns_transf_matrix_31  -0.002023
_diffrn_reflns_transf_matrix_32  0.148386
_diffrn_reflns_transf_matrix_33  0.000508

# number of unique reflections
_reflns_number_total             6197
# number of observed reflections (> n sig(I))
_reflns_number_gt                2848
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'PLATON (Spek, 2003)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs 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     
'W=1/[Σ²(FO²)+(0.1324P)²] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_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 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(10)

# Permitted for _chemical_absolute_configuration:
# Absolute configuration details
# rm   = Det. by chiral ref. mol. with known abs.conf
# ad   = Det. by anomalous dispersion
# rmad = Det. by 'rm' and 'ad'
# syn  = Det. with reference to synthesis
# unk  = Unknown/Arbitrary
_chemical_absolute_configuration unk

_refine_ls_number_reflns         6197
_refine_ls_number_parameters     350
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.1699
_refine_ls_R_factor_gt           0.0887
_refine_ls_wR_factor_ref         0.2615
_refine_ls_wR_factor_gt          0.2253
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.094

#===============================================================================

# 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
F1 F Uani 0.02222(17) 0.3837(9) 0.93695(15) 1.000 0.0669(13) . .
O1 O Uani 0.4626(2) 0.3867(10) 1.07531(19) 1.000 0.0710(19) . .
O2 O Uani 0.3674(2) 0.3885(10) 1.12849(18) 1.000 0.0663(17) . .
O3 O Uani 0.2363(2) 0.3820(9) 1.08281(17) 1.000 0.0558(17) . .
O4 O Uani 0.2338(2) 0.3912(9) 0.83073(16) 1.000 0.0559(14) . .
N1 N Uani 0.3249(2) 0.3951(9) 0.9302(2) 1.000 0.0451(16) . .
N2 N Uani 0.0822(3) 0.3726(11) 0.8325(2) 1.000 0.0594(19) . .
N3 N Uani 0.0150(4) 0.2798(13) 0.7261(3) 1.000 0.077(3) . .
C1 C Uani 0.3686(3) 0.3955(12) 0.9777(3) 1.000 0.046(2) . .
C2 C Uani 0.3423(3) 0.3884(12) 1.0302(2) 1.000 0.0410(17) . .
C3 C Uani 0.2636(3) 0.3822(13) 1.0354(2) 1.000 0.0417(19) . .
C4 C Uani 0.1387(3) 0.3817(12) 0.9844(2) 1.000 0.0446(19) . .
C5 C Uani 0.0974(3) 0.3788(11) 0.9355(3) 1.000 0.0453(19) . .
C6 C Uani 0.1264(3) 0.3820(12) 0.8821(2) 1.000 0.045(2) . .
C7 C Uani 0.2036(3) 0.3884(13) 0.8818(2) 1.000 0.0450(19) . .
C8 C Uani 0.2483(3) 0.3961(11) 0.9325(2) 1.000 0.0389(17) . .
C9 C Uani 0.2164(3) 0.3868(13) 0.9836(2) 1.000 0.0417(19) . .
C10 C Uani 0.3958(4) 0.3818(13) 1.0790(3) 1.000 0.054(2) . .
C11 C Uani 0.3054(3) 0.4961(12) 0.8330(3) 1.000 0.051(2) . .
C12 C Uani 0.3586(3) 0.3977(13) 0.8751(3) 1.000 0.051(2) . .
C13 C Uani 0.3814(4) 0.1925(11) 0.8588(3) 1.000 0.057(3) . .
C14 C Uani 0.0879(4) 0.5106(12) 0.7873(3) 1.000 0.051(3) . .
C15 C Uani 0.0846(4) 0.3991(18) 0.7323(3) 1.000 0.082(3) . .
C16 C Uani 0.0115(4) 0.1399(14) 0.7732(3) 1.000 0.073(3) . .
C17 C Uani 0.0146(3) 0.2557(12) 0.8270(3) 1.000 0.058(3) . .
C18 C Uani 0.0050(7) 0.181(2) 0.6708(4) 1.000 0.133(6) . .
O5B O Uiso 0.4235(10) 0.078(4) 0.7157(6) 0.52(3) 0.113(7) . .
O6B O Uiso 0.3445(13) -0.156(4) 0.7312(7) 0.52(3) 0.125(8) . .
O7A O Uiso 0.2305(10) -0.269(4) 0.7073(9) 0.58(3) 0.133(6) . .
O8A O Uiso 0.1429(10) -0.222(3) 0.6399(9) 0.58(3) 0.144(7) . .
C19 C Uani 0.2722(4) 0.1084(15) 0.6309(3) 1.000 0.074(3) . .
C20 C Uani 0.3315(6) 0.164(2) 0.5887(4) 1.000 0.121(6) . .
C21 C Uani 0.3018(8) 0.323(3) 0.5534(6) 1.000 0.158(8) . .
C22 C Uani 0.2204(8) 0.319(3) 0.5553(5) 1.000 0.150(7) . .
C23 C Uani 0.2047(5) 0.2365(19) 0.6101(4) 1.000 0.102(4) . .
C24B C Uiso 0.2921(11) 0.146(4) 0.6939(8) 0.52(3) 0.066(6) . .
C25B C Uiso 0.3645(13) 0.024(6) 0.7158(10) 0.52(3) 0.074(7) . .
C26A C Uiso 0.2705(16) -0.114(5) 0.6211(11) 0.58(3) 0.117(9) . .
C27A C Uiso 0.2018(10) -0.190(3) 0.6615(10) 0.58(3) 0.085(7) . .
C24A C Uiso 0.3025(11) 0.215(4) 0.6869(8) 0.48(3) 0.066(7) . .
O5A O Uiso 0.4284(9) 0.206(4) 0.7116(6) 0.48(3) 0.105(7) . .
O6A O Uiso 0.3690(11) -0.072(4) 0.7268(7) 0.48(3) 0.079(7) . .
C25A C Uiso 0.3645(13) 0.122(5) 0.7089(9) 0.48(3) 0.083(8) . .
C26B C Uiso 0.2474(15) -0.128(5) 0.6301(10) 0.42(3) 0.071(7) . .
O7B O Uiso 0.2332(13) -0.186(4) 0.7274(10) 0.42(3) 0.119(8) . .
O8B O Uiso 0.1310(13) -0.165(4) 0.6728(13) 0.42(3) 0.140(10) . .
C27B C Uiso 0.192(2) -0.164(7) 0.699(2) 0.42(3) 0.137(14) . .
H1 H Uiso 0.41960 0.40100 0.97500 1.000 0.0560 calc .
H2 H Uiso 0.32340 0.35840 1.12500 1.000 0.0990 calc .
H3 H Uiso -0.02630 0.37270 0.72850 1.000 0.0920 calc .
H4 H Uiso 0.11620 0.38030 1.01830 1.000 0.0530 calc .
H11A H Uiso 0.29840 0.63340 0.84350 1.000 0.0610 calc .
H11B H Uiso 0.32540 0.49370 0.79640 1.000 0.0610 calc .
H12 H Uiso 0.40340 0.47970 0.87910 1.000 0.0610 calc .
H13A H Uiso 0.41640 0.14060 0.88690 1.000 0.0860 calc .
H13B H Uiso 0.40370 0.19780 0.82350 1.000 0.0860 calc .
H13C H Uiso 0.33860 0.10820 0.85540 1.000 0.0860 calc .
H14A H Uiso 0.13420 0.58270 0.79220 1.000 0.0610 calc .
H14B H Uiso 0.04760 0.60560 0.78710 1.000 0.0610 calc .
H15A H Uiso 0.08590 0.49220 0.70140 1.000 0.0980 calc .
H15B H Uiso 0.12710 0.31190 0.73120 1.000 0.0980 calc .
H16A H Uiso 0.05270 0.04800 0.77350 1.000 0.0880 calc .
H16B H Uiso -0.03410 0.06410 0.76920 1.000 0.0880 calc .
H17A H Uiso -0.02810 0.34280 0.82730 1.000 0.0700 calc .
H17B H Uiso 0.01310 0.16530 0.85850 1.000 0.0700 calc .
H18A H Uiso 0.04520 0.09030 0.66650 1.000 0.1990 calc .
H18B H Uiso 0.00420 0.27850 0.64160 1.000 0.1990 calc .
H18C H Uiso -0.04090 0.10870 0.66850 1.000 0.1990 calc .
H20A H Uiso 0.37690 0.20660 0.60890 1.000 0.1450 calc .
H23A H Uiso 0.16030 0.15570 0.60670 1.000 0.1230 calc .
H23B H Uiso 0.19710 0.34270 0.63650 1.000 0.1230 calc .
H20B H Uiso 0.34240 0.04980 0.56600 1.000 0.1450 calc .
H21A H Uiso 0.31550 0.30420 0.51520 1.000 0.1900 calc .
H21B H Uiso 0.32120 0.44950 0.56680 1.000 0.1900 calc .
H22A H Uiso 0.20030 0.45200 0.55110 1.000 0.1800 calc .
H22B H Uiso 0.19840 0.23680 0.52540 1.000 0.1800 calc .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_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
F1 C5 1.364(6) . . yes
O1 C10 1.219(8) . . yes
O2 C10 1.322(8) . . yes
O3 C3 1.267(6) . . yes
O4 C7 1.371(6) . . yes
O4 C11 1.474(8) . . yes
O2 H2 0.8200 . . no
O5A C25A 1.29(3) . . yes
O5B C25B 1.13(3) . . yes
O6A C25A 1.38(4) . . yes
O6B C25B 1.33(5) . . yes
O7A C27A 1.30(3) . . yes
O8A C27A 1.17(3) . . yes
O7B C27B 0.99(5) . . yes
O8B C27B 1.23(5) . . yes
N1 C8 1.391(7) . . yes
N1 C1 1.341(8) . . yes
N1 C12 1.489(8) . . yes
N2 C17 1.454(9) . . yes
N2 C14 1.435(10) . . yes
N2 C6 1.388(7) . . yes
N3 C18 1.482(13) . . yes
N3 C16 1.474(11) . . yes
N3 C15 1.494(12) . . yes
N3 H3 0.9800 . . no
C1 C2 1.373(8) . . no
C2 C10 1.467(9) . . no
C2 C3 1.439(8) . . no
C3 C9 1.458(7) . . no
C4 C9 1.408(8) . . no
C4 C5 1.346(8) . . no
C5 C6 1.413(8) . . no
C6 C7 1.399(8) . . no
C7 C8 1.414(7) . . no
C8 C9 1.388(7) . . no
C11 C12 1.501(10) . . no
C12 C13 1.502(11) . . no
C14 C15 1.513(11) . . no
C16 C17 1.503(11) . . no
C1 H1 0.9300 . . no
C4 H4 0.9300 . . no
C11 H11B 0.9700 . . no
C11 H11A 0.9700 . . no
C12 H12 0.9800 . . no
C13 H13C 0.9600 . . no
C13 H13A 0.9600 . . no
C13 H13B 0.9600 . . no
C14 H14A 0.9700 . . no
C14 H14B 0.9700 . . no
C15 H15B 0.9700 . . no
C15 H15A 0.9700 . . no
C16 H16B 0.9700 . . no
C16 H16A 0.9700 . . no
C17 H17A 0.9700 . . no
C17 H17B 0.9700 . . no
C18 H18B 0.9600 . . no
C18 H18C 0.9600 . . no
C18 H18A 0.9600 . . no
C19 C26A 1.52(3) . . no
C19 C24B 1.55(2) . . no
C19 C26B 1.66(3) . . no
C19 C20 1.567(13) . . no
C19 C23 1.551(13) . . no
C19 C24A 1.59(2) . . no
C20 C21 1.45(2) . . no
C21 C22 1.48(2) . . no
C22 C23 1.469(17) . . no
C24A C25A 1.36(3) . . no
C24B C25B 1.61(4) . . no
C26A C27A 1.70(4) . . no
C20 H20A 0.9700 . . no
C20 H20B 0.9700 . . no
C21 H21B 0.9700 . . no
C21 H21A 0.9700 . . no
C22 H22A 0.9700 . . no
C22 H22B 0.9700 . . no
C23 H23B 0.9700 . . no
C23 H23A 0.9700 . . 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
C7 O4 C11 112.0(5) . . . yes
C10 O2 H2 109.00 . . . no
C1 N1 C8 120.0(5) . . . yes
C1 N1 C12 119.8(4) . . . yes
C8 N1 C12 120.2(4) . . . yes
C6 N2 C14 123.3(6) . . . yes
C6 N2 C17 122.4(6) . . . yes
C14 N2 C17 112.7(5) . . . yes
C15 N3 C18 112.5(7) . . . yes
C16 N3 C18 112.7(8) . . . yes
C15 N3 C16 110.3(6) . . . yes
C15 N3 H3 107.00 . . . no
C16 N3 H3 107.00 . . . no
C18 N3 H3 107.00 . . . no
N1 C1 C2 123.7(5) . . . yes
C1 C2 C3 119.0(5) . . . no
C1 C2 C10 118.6(5) . . . no
C3 C2 C10 122.4(5) . . . no
C2 C3 C9 117.0(4) . . . no
O3 C3 C9 121.3(5) . . . yes
O3 C3 C2 121.7(5) . . . yes
C5 C4 C9 119.1(5) . . . no
F1 C5 C6 117.0(5) . . . yes
C4 C5 C6 124.6(5) . . . no
F1 C5 C4 118.4(6) . . . yes
N2 C6 C5 123.0(5) . . . yes
N2 C6 C7 121.1(5) . . . yes
C5 C6 C7 115.9(5) . . . no
O4 C7 C6 117.6(4) . . . yes
C6 C7 C8 120.8(5) . . . no
O4 C7 C8 121.6(5) . . . yes
N1 C8 C7 118.8(5) . . . yes
N1 C8 C9 120.6(5) . . . yes
C7 C8 C9 120.4(5) . . . no
C4 C9 C8 119.2(5) . . . no
C3 C9 C4 121.2(4) . . . no
C3 C9 C8 119.7(5) . . . no
O1 C10 C2 123.2(6) . . . yes
O2 C10 C2 115.9(6) . . . yes
O1 C10 O2 120.7(6) . . . yes
O4 C11 C12 109.6(6) . . . yes
N1 C12 C11 108.5(5) . . . yes
N1 C12 C13 110.8(6) . . . yes
C11 C12 C13 114.1(6) . . . no
N2 C14 C15 109.4(7) . . . yes
N3 C15 C14 109.8(6) . . . yes
N3 C16 C17 108.7(7) . . . yes
N2 C17 C16 110.0(5) . . . yes
N1 C1 H1 118.00 . . . no
C2 C1 H1 118.00 . . . no
C5 C4 H4 120.00 . . . no
C9 C4 H4 120.00 . . . no
O4 C11 H11A 110.00 . . . no
O4 C11 H11B 110.00 . . . no
C12 C11 H11A 110.00 . . . no
C12 C11 H11B 110.00 . . . no
H11A C11 H11B 108.00 . . . no
N1 C12 H12 108.00 . . . no
C11 C12 H12 108.00 . . . no
C13 C12 H12 108.00 . . . no
C12 C13 H13A 110.00 . . . no
C12 C13 H13B 109.00 . . . no
C12 C13 H13C 109.00 . . . no
H13A C13 H13B 109.00 . . . no
H13A C13 H13C 110.00 . . . no
H13B C13 H13C 109.00 . . . no
N2 C14 H14A 110.00 . . . no
N2 C14 H14B 110.00 . . . no
C15 C14 H14A 110.00 . . . no
C15 C14 H14B 110.00 . . . no
H14A C14 H14B 108.00 . . . no
N3 C15 H15A 110.00 . . . no
N3 C15 H15B 110.00 . . . no
C14 C15 H15A 110.00 . . . no
C14 C15 H15B 110.00 . . . no
H15A C15 H15B 108.00 . . . no
N3 C16 H16A 110.00 . . . no
N3 C16 H16B 110.00 . . . no
C17 C16 H16A 110.00 . . . no
C17 C16 H16B 110.00 . . . no
H16A C16 H16B 108.00 . . . no
N2 C17 H17A 110.00 . . . no
N2 C17 H17B 110.00 . . . no
C16 C17 H17A 110.00 . . . no
C16 C17 H17B 110.00 . . . no
H17A C17 H17B 108.00 . . . no
N3 C18 H18A 109.00 . . . no
N3 C18 H18B 110.00 . . . no
N3 C18 H18C 109.00 . . . no
H18A C18 H18B 109.00 . . . no
H18A C18 H18C 109.00 . . . no
H18B C18 H18C 110.00 . . . no
C20 C19 C23 102.7(7) . . . no
C20 C19 C24B 117.6(10) . . . no
C20 C19 C26A 98.3(12) . . . no
C20 C19 C24A 102.9(10) . . . no
C20 C19 C26B 114.8(11) . . . no
C23 C19 C24B 110.4(11) . . . no
C23 C19 C26A 119.5(13) . . . no
C23 C19 C24A 103.9(11) . . . no
C23 C19 C26B 109.0(11) . . . no
C19 C20 C21 108.0(10) . . . no
C20 C21 C22 107.6(13) . . . no
C21 C22 C23 106.7(11) . . . no
C19 C23 C22 107.6(9) . . . no
C19 C24A C25A 110(2) . . . no
C19 C24B C25B 111.5(17) . . . no
O5A C25A O6A 112(2) . . . yes
O5A C25A C24A 122(3) . . . yes
O6A C25A C24A 126(2) . . . yes
O5B C25B O6B 125(3) . . . yes
O5B C25B C24B 126(3) . . . yes
O6B C25B C24B 109(2) . . . yes
C19 C26A C27A 102.6(18) . . . no
O7A C27A C26A 109.7(17) . . . yes
O8A C27A C26A 119(2) . . . yes
O7A C27A O8A 127(2) . . . yes
C19 C20 H20A 110.00 . . . no
C19 C20 H20B 110.00 . . . no
C21 C20 H20A 110.00 . . . no
C21 C20 H20B 110.00 . . . no
H20A C20 H20B 108.00 . . . no
C20 C21 H21A 110.00 . . . no
C20 C21 H21B 110.00 . . . no
C22 C21 H21A 110.00 . . . no
C22 C21 H21B 110.00 . . . no
H21A C21 H21B 108.00 . . . no
C21 C22 H22A 110.00 . . . no
C21 C22 H22B 110.00 . . . no
C23 C22 H22A 110.00 . . . no
C23 C22 H22B 110.00 . . . no
H22A C22 H22B 109.00 . . . no
C19 C23 H23A 110.00 . . . no
C19 C23 H23B 110.00 . . . no
C22 C23 H23A 110.00 . . . no
C22 C23 H23B 110.00 . . . no
H23A C23 H23B 108.00 . . . no
O7B C27B O8B 164(5) . . . yes

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
C11 O4 C7 C6 150.8(7) . . . . no
C11 O4 C7 C8 -27.8(10) . . . . no
C7 O4 C11 C12 58.7(8) . . . . no
C8 N1 C1 C2 2.9(12) . . . . no
C12 N1 C1 C2 -178.4(8) . . . . no
C1 N1 C12 C13 82.1(8) . . . . no
C8 N1 C12 C13 -99.1(7) . . . . no
C1 N1 C8 C9 -3.5(11) . . . . no
C1 N1 C8 C7 -177.7(7) . . . . no
C12 N1 C8 C7 3.5(10) . . . . no
C12 N1 C8 C9 177.8(7) . . . . no
C8 N1 C12 C11 26.8(9) . . . . no
C1 N1 C12 C11 -152.0(7) . . . . no
C6 N2 C14 C15 136.4(7) . . . . no
C17 N2 C6 C5 -35.1(11) . . . . no
C14 N2 C6 C7 -53.2(11) . . . . no
C14 N2 C17 C16 59.5(8) . . . . no
C6 N2 C17 C16 -134.8(7) . . . . no
C17 N2 C6 C7 142.6(8) . . . . no
C14 N2 C6 C5 129.1(8) . . . . no
C17 N2 C14 C15 -58.1(8) . . . . no
C15 N3 C16 C17 58.8(8) . . . . no
C18 N3 C16 C17 -174.5(7) . . . . no
C18 N3 C15 C14 174.8(8) . . . . no
C16 N3 C15 C14 -58.3(10) . . . . no
N1 C1 C2 C3 -0.7(12) . . . . no
N1 C1 C2 C10 177.6(7) . . . . no
C1 C2 C3 C9 -0.9(12) . . . . no
C1 C2 C10 O2 175.7(8) . . . . no
C1 C2 C3 O3 -177.7(8) . . . . no
C3 C2 C10 O2 -6.1(12) . . . . no
C10 C2 C3 C9 -179.1(8) . . . . no
C1 C2 C10 O1 1.7(13) . . . . no
C10 C2 C3 O3 4.1(13) . . . . no
C3 C2 C10 O1 179.9(8) . . . . no
C2 C3 C9 C4 -179.9(8) . . . . no
O3 C3 C9 C8 177.0(8) . . . . no
O3 C3 C9 C4 -3.0(13) . . . . no
C2 C3 C9 C8 0.2(12) . . . . no
C9 C4 C5 F1 -176.8(7) . . . . no
C9 C4 C5 C6 -0.5(12) . . . . no
C5 C4 C9 C8 2.4(12) . . . . no
C5 C4 C9 C3 -177.6(8) . . . . no
F1 C5 C6 C7 176.5(7) . . . . no
F1 C5 C6 N2 -5.7(11) . . . . no
C4 C5 C6 N2 177.9(8) . . . . no
C4 C5 C6 C7 0.1(12) . . . . no
N2 C6 C7 O4 2.0(12) . . . . no
N2 C6 C7 C8 -179.4(8) . . . . no
C5 C6 C7 O4 179.9(7) . . . . no
C5 C6 C7 C8 -1.5(12) . . . . no
C6 C7 C8 N1 177.7(7) . . . . no
O4 C7 C8 C9 -178.0(8) . . . . no
O4 C7 C8 N1 -3.7(12) . . . . no
C6 C7 C8 C9 3.4(12) . . . . no
C7 C8 C9 C3 176.1(8) . . . . no
N1 C8 C9 C3 1.9(12) . . . . no
C7 C8 C9 C4 -3.8(12) . . . . no
N1 C8 C9 C4 -178.0(7) . . . . no
O4 C11 C12 C13 67.3(7) . . . . no
O4 C11 C12 N1 -56.7(8) . . . . no
N2 C14 C15 N3 56.6(9) . . . . no
N3 C16 C17 N2 -58.4(8) . . . . no
C23 C19 C20 C21 6.3(12) . . . . no
C24B C19 C20 C21 -115.1(15) . . . . no
C26A C19 C20 C21 129.2(14) . . . . no
C20 C19 C23 C22 11.1(12) . . . . no
C24B C19 C23 C22 137.2(14) . . . . no
C26A C19 C23 C22 -96.3(16) . . . . no
C20 C19 C24B C25B -60(2) . . . . no
C23 C19 C24B C25B -177.0(17) . . . . no
C26A C19 C24B C25B 50(2) . . . . no
C20 C19 C26A C27A -175.6(13) . . . . no
C23 C19 C26A C27A -65.9(18) . . . . no
C24B C19 C26A C27A 61.7(18) . . . . no
C19 C20 C21 C22 -21.3(15) . . . . no
C20 C21 C22 C23 28.6(18) . . . . no
C21 C22 C23 C19 -24.3(17) . . . . no
C19 C24B C25B O5B 90(3) . . . . no
C19 C24B C25B O6B -87(2) . . . . no
C19 C26A C27A O7A -103(2) . . . . no
C19 C26A C27A O8A 100(2) . . . . 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
F1 N2 2.791(6) . . no
F1 C17 2.763(8) . . no
F1 H17A 2.7300 . . no
F1 H17B 2.3800 . . no
F1 H4 2.7900 . 2_557 no
F1 H13A 2.7900 . 3_455 no
O1 C17 3.419(10) . 4_557 no
O1 C1 3.386(7) . 2_657 no
O1 C12 3.374(7) . 2_657 no
O1 C13 3.404(9) . 2_657 no
O2 C14 3.315(10) . 4_547 no
O2 C17 3.395(9) . 4_557 no
O2 O3 2.547(5) . . no
O2 C6 3.339(11) . 4_557 no
O3 C8 3.310(10) . 4_547 no
O3 C13 3.357(9) . 4_557 no
O3 O2 2.547(5) . . no
O3 C11 3.405(9) . 4_547 no
O4 N1 2.804(6) . . no
O4 C14 2.888(8) . . no
O4 N2 2.750(7) . . no
O5A C20 3.334(18) . . no
O5B C15 3.16(2) . 3_545 no
O5B C14 3.365(19) . 3_545 no
O5B C18 3.27(3) . 3_545 no
O5B N3 2.61(3) . 3_545 no
O5B C20 3.416(18) . . no
O6A C18 3.33(2) . 3_545 no
O6A N3 2.83(2) . 3_545 no
O6A C16 3.36(2) . 3_545 no
O6B O7B 2.02(3) . . no
O6B N3 3.13(2) . 3_545 no
O6B C16 3.41(2) . 3_545 no
O6B C26B 2.90(3) . . no
O6B C27B 2.82(4) . . no
O7B C25B 2.80(4) . . no
O7B C24B 2.63(4) . . no
O7B C26B 2.39(3) . . no
O7B C19 3.16(3) . . no
O7B O6B 2.02(3) . . no
O8A C23 3.38(2) . . no
O8B C23 3.41(3) . . no
O8B C18 3.26(3) . . no
O8B C15 3.40(3) . 1_545 no
O8B C19 3.36(3) . . no
O8B C26B 2.42(4) . . no
O1 H17B 2.4800 . 4_557 no
O1 H1 2.5200 . 2_657 no
O1 H13A 2.8500 . 2_657 no
O1 H12 2.6700 . 2_657 no
O1 H1 2.4800 . . no
O2 H16A 2.8800 . 4_557 no
O2 H14A 2.8000 . 4_547 no
O2 H17B 2.8600 . 4_557 no
O3 H11A 2.5400 . 4_547 no
O3 H2 1.8200 . . no
O3 H13C 2.5700 . 4_557 no
O3 H4 2.5800 . . no
O4 H14A 2.3600 . . no
O4 H13C 2.7300 . . no
O5A H13B 2.7400 . . no
O5A H14B 2.8000 . 3_545 no
O5A H16B 2.8400 . 3_555 no
O5A H20A 2.5700 . . no
O5A H3 2.4200 . 3_545 no
O5B H3 1.6700 . 3_545 no
O5B H20A 2.7800 . . no
O5B H13B 2.7500 . . no
O5B H14B 2.7400 . 3_545 no
O6A H3 1.9300 . 3_545 no
O6B H11B 2.8600 . 1_545 no
O6B H3 2.3500 . 3_545 no
O7B H14A 2.9000 . 1_545 no
O8A H23A 2.6900 . . no
O8A H15A 2.6700 . 1_545 no
O8A H18A 2.8500 . . no
O8B H15A 2.5600 . 1_545 no
O8B H18A 2.3200 . . no
O8B H23A 2.7500 . . no
N1 O4 2.804(6) . . no
N2 O4 2.750(7) . . no
N2 F1 2.791(6) . . no
N2 N3 2.818(9) . . no
N3 C25B 3.18(3) . 3_455 no
N3 O6B 3.13(2) . 3_455 no
N3 N2 2.818(9) . . no
N3 O5B 2.61(3) . 3_455 no
N3 O6A 2.83(2) . 3_455 no
C1 C4 3.585(11) . 4_547 no
C1 C4 3.406(11) . 4_557 no
C1 O1 3.386(7) . 2_657 no
C2 C9 3.533(12) . 4_557 no
C2 C4 3.364(11) . 4_557 no
C2 C9 3.553(12) . 4_547 no
C2 C5 3.560(11) . 4_557 no
C2 C4 3.453(11) . 4_547 no
C3 C9 3.454(12) . 4_557 no
C3 C8 3.376(11) . 4_547 no
C3 C9 3.393(12) . 4_547 no
C3 C8 3.558(11) . 4_557 no
C4 C2 3.364(11) . 4_547 no
C4 C1 3.585(11) . 4_557 no
C4 C2 3.453(11) . 4_557 no
C4 C1 3.406(11) . 4_547 no
C5 C10 3.371(11) . 4_547 no
C5 C10 3.412(11) . 4_557 no
C5 C2 3.560(11) . 4_547 no
C6 O2 3.339(11) . 4_547 no
C6 C10 3.525(12) . 4_557 no
C6 C10 3.528(12) . 4_547 no
C7 C13 3.556(9) . . no
C8 C3 3.376(11) . 4_557 no
C8 C3 3.558(11) . 4_547 no
C8 O3 3.310(10) . 4_557 no
C9 C3 3.393(12) . 4_557 no
C9 C3 3.454(12) . 4_547 no
C9 C2 3.533(12) . 4_547 no
C9 C2 3.553(12) . 4_557 no
C10 C5 3.371(11) . 4_557 no
C10 C6 3.525(12) . 4_547 no
C10 C6 3.528(12) . 4_557 no
C10 C5 3.412(11) . 4_547 no
C11 O3 3.405(9) . 4_557 no
C12 O1 3.374(7) . 2_657 no
C13 O1 3.404(8) . 2_657 no
C13 C25B 3.60(3) . . no
C13 O3 3.357(9) . 4_547 no
C13 C7 3.556(9) . . no
C14 O2 3.315(10) . 4_557 no
C14 O5B 3.365(19) . 3_455 no
C14 O4 2.888(8) . . no
C15 O5B 3.16(2) . 3_455 no
C15 O8B 3.40(3) . 1_565 no
C16 O6B 3.41(2) . 3_455 no
C16 O6A 3.36(2) . 3_455 no
C17 F1 2.763(8) . . no
C17 O1 3.419(10) . 4_547 no
C17 O2 3.395(9) . 4_547 no
C18 O8B 3.26(3) . . no
C18 O6A 3.33(2) . 3_455 no
C18 O5B 3.27(3) . 3_455 no
C19 O8B 3.36(3) . . no
C19 O7B 3.16(3) . . no
C19 C27B 2.91(5) . . no
C20 O5B 3.416(18) . . no
C20 O5A 3.334(18) . . no
C23 O8B 3.41(3) . . no
C23 O8A 3.38(2) . . no
C23 C27B 3.45(5) . . no
C24B O7B 2.63(4) . . no
C24B C27B 2.77(5) . . no
C25B N3 3.18(3) . 3_545 no
C25B O7B 2.80(4) . . no
C25B C27B 3.37(5) . . no
C25B C13 3.60(3) . . no
C26B O6B 2.90(3) . . no
C26B O7B 2.39(3) . . no
C26B O8B 2.42(4) . . no
C26B C27B 2.00(5) . . no
C27B C26B 2.00(5) . . no
C27B C23 3.45(5) . . no
C27B C25B 3.37(5) . . no
C27B C19 2.91(5) . . no
C27B O6B 2.82(4) . . no
C27B C24B 2.77(5) . . no
C1 H13A 2.9400 . . no
C3 H2 2.3400 . . no
C5 H17B 2.7200 . . no
C7 H14A 2.7400 . . no
C8 H11A 2.8600 . . no
C10 H17B 2.8800 . 4_557 no
C13 H17A 3.0000 . 3_545 no
C17 H12 3.0700 . 3_445 no
C25A H3 2.6100 . 3_545 no
C25A H20A 2.4800 . . no
C25A H13B 2.8300 . . no
C25B H13B 2.8800 . . no
C25B H3 2.2300 . 3_545 no
C25B H20A 2.8600 . . no
C27A H23A 2.7500 . . no
C27B H15A 3.0100 . 1_545 no
C27B H14A 3.0500 . 1_545 no
H1 H12 2.3500 . . no
H1 O1 2.4800 . . no
H1 O1 2.5200 . 2_657 no
H2 C3 2.3400 . . no
H2 O3 1.8200 . . no
H3 O5A 2.4200 . 3_455 no
H3 O6A 1.9300 . 3_455 no
H3 C25A 2.6100 . 3_455 no
H3 H17A 2.3700 . . no
H3 O6B 2.3500 . 3_455 no
H3 H14B 2.4400 . . no
H3 C25B 2.2300 . 3_455 no
H3 O5B 1.6700 . 3_455 no
H4 O3 2.5800 . . no
H4 F1 2.7900 . 2_557 no
H11A C8 2.8600 . . no
H11A O3 2.5400 . 4_557 no
H11B O6B 2.8600 . 1_565 no
H11B H13B 2.5100 . . no
H12 H1 2.3500 . . no
H12 H17B 2.4300 . 3_555 no
H12 O1 2.6700 . 2_657 no
H12 C17 3.0700 . 3_555 no
H13A O1 2.8500 . 2_657 no
H13A F1 2.7900 . 3_545 no
H13A C1 2.9400 . . no
H13B C25A 2.8300 . . no
H13B C25B 2.8800 . . no
H13B O5A 2.7400 . . no
H13B O5B 2.7500 . . no
H13B H11B 2.5100 . . no
H13C O4 2.7300 . . no
H13C O3 2.5700 . 4_547 no
H14A O2 2.8000 . 4_557 no
H14A C27B 3.0500 . 1_565 no
H14A C7 2.7400 . . no
H14A O4 2.3600 . . no
H14A O7B 2.9000 . 1_565 no
H14B H3 2.4400 . . no
H14B H17A 2.4700 . . no
H14B O5A 2.8000 . 3_455 no
H14B O5B 2.7400 . 3_455 no
H15A O8A 2.6700 . 1_565 no
H15A H18B 2.4600 . . no
H15A O8B 2.5600 . 1_565 no
H15A C27B 3.0100 . 1_565 no
H15B H16A 2.4900 . . no
H15B H18A 2.5500 . . no
H16A H15B 2.4900 . . no
H16A O2 2.8800 . 4_547 no
H16A H18A 2.5700 . . no
H16B O5A 2.8400 . 3_445 no
H16B H18C 2.4200 . . no
H17A F1 2.7300 . . no
H17A H3 2.3700 . . no
H17A H14B 2.4700 . . no
H17A C13 3.0000 . 3_455 no
H17B O2 2.8600 . 4_547 no
H17B C10 2.8800 . 4_547 no
H17B O1 2.4800 . 4_547 no
H17B H12 2.4300 . 3_445 no
H17B C5 2.7200 . . no
H17B F1 2.3800 . . no
H18A H16A 2.5700 . . no
H18A O8A 2.8500 . . no
H18A O8B 2.3200 . . no
H18A H15B 2.5500 . . no
H18B H15A 2.4600 . . no
H18C H16B 2.4200 . . no
H20A C25B 2.8600 . . no
H20A O5A 2.5700 . . no
H20A C25A 2.4800 . . no
H20A O5B 2.7800 . . no
H23A C27A 2.7500 . . no
H23A O8B 2.7500 . . no
H23A O8A 2.6900 . . 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
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
O2 H2 O3 0.8200 1.8200 2.547(5) 146.00 . yes
N3 H3 O5B 0.9800 1.6700 2.61(3) 158.00 3_455 yes
N3 H3 O6B 0.9800 2.3500 3.13(2) 135.00 3_455 yes
C1 H1 O1 0.9300 2.4800 2.797(8) 100.00 . yes
C1 H1 O1 0.9300 2.5200 3.386(7) 155.00 2_657 yes
C11 H11A O3 0.9700 2.5400 3.405(9) 148.00 4_557 yes
C13 H13C O3 0.9600 2.5700 3.357(9) 139.00 4_547 yes
C14 H14A O4 0.9700 2.3600 2.888(8) 114.00 . yes
C17 H17B F1 0.9700 2.3800 2.763(8) 103.00 . yes
C17 H17B O1 0.9700 2.4800 3.419(10) 164.00 4_547 yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===END
_database_code_depnum_ccdc_archive 'CCDC 983850'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_LevoOxalicAcid100K

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '6(C18 H21 F N3 O4), 3(C2 O4), 11(O)'
# 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            'C114 H126 F6 N18 O47'
_chemical_formula_iupac          ?
_chemical_formula_weight         2614.33
_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 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

_cell_length_a                   9.984(2)
_cell_length_b                   17.199(3)
_cell_length_c                   19.058(4)
_cell_angle_alpha                67.254(8)
_cell_angle_beta                 86.503(12)
_cell_angle_gamma                77.145(11)
_cell_volume                     2941.3(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4294
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      25.4
_cell_special_details            
;
;

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless

_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.120
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1366
_exptl_absorpt_coefficient_mu    0.122
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# 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,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      100(2)
_diffrn_source_power             0.0
_diffrn_source_voltage           50.0
_diffrn_source_current           0.6
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_source                   MicroMax003_Mo
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_specimen_support Loop
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       'profile data from ω-scans'
# number of measured reflections (redundant set)
_diffrn_reflns_number            23164
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    ?
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_reduction_process 
;
;
_diffrn_measurement_details      
;
scan:
	Number of images: 200
	           Slice: -30.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 60.0000
	             Phi: 0.0000
	             XTD: 44.9735
	          2theta: -19.6234
scan:
	Number of images: 200
	           Slice: -30.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 60.0000
	             Phi: 90.0000
	             XTD: 44.9735
	          2theta: -19.6234
scan:
	Number of images: 200
	           Slice: -110.0000 - -10.0000
	     Image width: 0.5000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -60.0000
	             Phi: 180.0000
	             XTD: 44.9735
	          2theta: -19.6234
scan:
	Number of images: 200
	           Slice: -110.0000 - -10.0000
	     Image width: 0.5000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -60.0000
	             Phi: 270.0000
	             XTD: 44.9735
	          2theta: -19.6234

;
_diffrn_orient_matrix_UB_11      0.095410
_diffrn_orient_matrix_UB_12      -0.032654
_diffrn_orient_matrix_UB_13      -0.019822
_diffrn_orient_matrix_UB_21      0.010324
_diffrn_orient_matrix_UB_22      0.057910
_diffrn_orient_matrix_UB_23      0.026634
_diffrn_orient_matrix_UB_31      -0.004399
_diffrn_orient_matrix_UB_32      -0.041398
_diffrn_orient_matrix_UB_33      0.038813
_diffrn_orient_matrix_type       XPlain
_diffrn_reflns_transf_matrix_11  0.095410
_diffrn_reflns_transf_matrix_12  -0.032654
_diffrn_reflns_transf_matrix_13  -0.019822
_diffrn_reflns_transf_matrix_21  0.010324
_diffrn_reflns_transf_matrix_22  0.057910
_diffrn_reflns_transf_matrix_23  0.026634
_diffrn_reflns_transf_matrix_31  -0.004399
_diffrn_reflns_transf_matrix_32  -0.041398
_diffrn_reflns_transf_matrix_33  0.038813
_reflns_shell_number_unique_all  13485


# number of unique reflections
_reflns_number_total             13485
# number of observed reflections (> n sig(I))
_reflns_number_gt                11244
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'PLATON (Spek, 2003)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs 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)+(0.0714P)²]         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    mixed

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(6)

# Permitted for _chemical_absolute_configuration:
# Absolute configuration details
# rm   = Det. by chiral ref. mol. with known abs.conf
# ad   = Det. by anomalous dispersion
# rmad = Det. by 'rm' and 'ad'
# syn  = Det. with reference to synthesis
# unk  = Unknown/Arbitrary
_chemical_absolute_configuration unk

_refine_ls_number_reflns         13485
_refine_ls_number_parameters     1736
_refine_ls_number_restraints     3
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1161
_refine_ls_wR_factor_gt          0.1102
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.053

#===============================================================================

# 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
F2 F Uani -0.0959(3) 0.47678(16) 0.43638(14) 1.000 0.0296(9) . .
O5A O Uani 0.5927(10) 0.5598(14) 0.1499(4) 0.57(4) 0.039(4) . .
O6A O Uani 0.4654(19) 0.4697(12) 0.1465(6) 0.57(4) 0.035(4) . .
O7 O Uani 0.2482(4) 0.4348(2) 0.2436(2) 1.000 0.0534(16) . .
O8 O Uani 0.2003(3) 0.65882(18) 0.42546(16) 1.000 0.0206(9) . .
N4 N Uani 0.3667(4) 0.6014(2) 0.32188(19) 1.000 0.0272(11) . .
N5 N Uani -0.0334(3) 0.5976(2) 0.4817(2) 1.000 0.0205(11) . .
N6 N Uani -0.1666(3) 0.7380(2) 0.52329(19) 1.000 0.0167(10) . .
C19 C Uani 0.4373(5) 0.5794(3) 0.2675(3) 1.000 0.0407(16) . .
C20 C Uani 0.3998(6) 0.5248(4) 0.2384(3) 1.000 0.0480(18) . .
C21 C Uani 0.2846(6) 0.4862(3) 0.2677(3) 1.000 0.0382(16) . .
C22 C Uani 0.0915(5) 0.4783(3) 0.3562(3) 1.000 0.0279(14) . .
C23 C Uani 0.0185(4) 0.5071(3) 0.4070(2) 1.000 0.0205(12) . .
C24 C Uani 0.0519(4) 0.5688(2) 0.4315(2) 1.000 0.0161(12) . .
C25 C Uani 0.1687(4) 0.5988(2) 0.4032(2) 1.000 0.0163(12) . .
C26 C Uani 0.2505(4) 0.5692(3) 0.3506(2) 1.000 0.0222(12) . .
C27 C Uani 0.2077(5) 0.5106(3) 0.3261(2) 1.000 0.0259(14) . .
C28A C Uani 0.498(2) 0.5230(13) 0.1741(8) 0.57(4) 0.022(4) . .
C29 C Uani 0.2871(4) 0.7106(3) 0.3740(2) 1.000 0.0248(12) . .
C30 C Uani 0.4136(4) 0.6540(3) 0.3582(2) 1.000 0.0323(14) . .
C31 C Uani 0.5075(5) 0.7108(4) 0.3081(3) 1.000 0.0533(19) . .
C32 C Uani 0.0197(4) 0.6101(3) 0.5447(2) 1.000 0.0194(12) . .
C33 C Uani -0.0147(4) 0.7051(3) 0.5339(2) 1.000 0.0181(12) . .
C34 C Uani -0.2147(4) 0.7293(3) 0.4534(2) 1.000 0.0220(12) . .
C35 C Uani -0.1806(4) 0.6354(3) 0.4635(2) 1.000 0.0190(12) . .
C36 C Uani -0.2104(5) 0.8282(2) 0.5185(2) 1.000 0.0256(14) . .
O6B O Uani 0.4188(15) 0.4350(13) 0.1578(7) 0.43(4) 0.020(3) . .
C28B C Uani 0.4646(17) 0.4895(17) 0.1803(8) 0.43(4) 0.016(5) . .
O5B O Uani 0.5652(17) 0.5202(14) 0.1493(6) 0.43(4) 0.024(4) . .
F1 F Uani 0.0620(2) 1.12227(15) 0.68276(14) 1.000 0.0245(8) . .
O1 O Uani -0.5716(3) 0.94724(19) 0.97312(16) 1.000 0.0259(10) . .
O2 O Uani -0.4941(3) 1.05988(19) 0.96971(17) 1.000 0.0261(10) . .
O3 O Uani -0.3025(3) 1.10864(18) 0.88010(16) 1.000 0.0207(9) . .
O4 O Uani -0.1169(3) 0.88342(17) 0.70000(16) 1.000 0.0203(9) . .
N1 N Uani -0.3058(3) 0.9127(2) 0.80779(18) 1.000 0.0167(10) . .
N2 N Uani 0.0593(3) 0.9957(2) 0.6299(2) 1.000 0.0200(11) . .
N3 N Uani 0.2500(3) 0.8758(2) 0.58056(19) 1.000 0.0172(10) . .
C1 C Uani -0.3913(4) 0.9262(3) 0.8608(2) 1.000 0.0166(11) . .
C2 C Uani -0.3947(4) 0.9907(2) 0.8859(2) 1.000 0.0176(12) . .
C3 C Uani -0.3034(4) 1.0477(3) 0.8571(2) 1.000 0.0183(12) . .
C4 C Uani -0.1116(4) 1.0839(3) 0.7699(2) 1.000 0.0170(12) . .
C5 C Uani -0.0262(4) 1.0681(3) 0.7165(2) 1.000 0.0188(12) . .
C6 C Uani -0.0264(4) 1.0037(3) 0.6882(2) 1.000 0.0164(12) . .
C7 C Uani -0.1205(4) 0.9510(2) 0.7211(2) 1.000 0.0153(11) . .
C8 C Uani -0.2122(4) 0.9653(3) 0.7761(2) 1.000 0.0155(11) . .
C9 C Uani -0.2081(4) 1.0330(3) 0.8004(2) 1.000 0.0158(12) . .
C10 C Uani -0.4942(4) 0.9968(3) 0.9459(2) 1.000 0.0187(12) . .
C11 C Uani -0.2468(4) 0.8566(3) 0.7084(2) 1.000 0.0198(12) . .
C12 C Uani -0.2982(4) 0.8360(2) 0.7873(2) 1.000 0.0173(11) . .
C13 C Uani -0.4399(4) 0.8140(3) 0.7904(2) 1.000 0.0256(14) . .
C14 C Uani 0.0203(4) 0.9704(2) 0.5701(2) 1.000 0.0166(11) . .
C15 C Uani 0.0989(4) 0.8805(3) 0.5791(2) 1.000 0.0186(12) . .
C16 C Uani 0.2876(4) 0.9020(3) 0.6423(2) 1.000 0.0225(14) . .
C17 C Uani 0.2055(4) 0.9926(3) 0.6322(2) 1.000 0.0201(12) . .
C18 C Uani 0.3293(5) 0.7873(3) 0.5920(3) 1.000 0.0305(16) . .
F3 F Uani 0.5817(2) -0.22032(15) 0.12462(13) 1.000 0.0249(8) . .
O9 O Uani 1.2373(4) -0.1440(3) -0.17493(18) 1.000 0.0462(13) . .
O10 O Uani 1.1099(3) -0.2391(2) -0.16341(19) 1.000 0.0432(11) . .
O11 O Uani 0.9191(3) -0.25767(19) -0.07114(16) 1.000 0.0291(10) . .
O12 O Uani 0.8477(3) -0.01459(18) 0.09431(16) 1.000 0.0207(9) . .
N7 N Uani 1.0115(3) -0.0698(2) -0.01144(19) 1.000 0.0214(11) . .
N8 N Uani 0.6310(4) -0.0914(2) 0.16281(19) 1.000 0.0198(11) . .
N9 N Uani 0.4809(4) 0.0472(2) 0.20403(19) 1.000 0.0200(11) . .
C37 C Uani 1.0844(4) -0.0948(3) -0.0631(2) 1.000 0.0227(12) . .
C38 C Uani 1.0566(5) -0.1571(3) -0.0861(2) 1.000 0.0232(12) . .
C39 C Uani 0.9473(4) -0.1987(3) -0.0532(2) 1.000 0.0218(12) . .
C40 C Uani 0.7575(4) -0.2092(3) 0.0381(2) 1.000 0.0199(12) . .
C41 C Uani 0.6849(4) -0.1825(3) 0.0899(2) 1.000 0.0175(12) . .
C42 C Uani 0.7118(4) -0.1165(3) 0.1107(2) 1.000 0.0173(12) . .
C43 C Uani 0.8212(4) -0.0803(3) 0.0765(2) 1.000 0.0165(12) . .
C44 C Uani 0.9016(4) -0.1072(3) 0.0229(2) 1.000 0.0159(12) . .
C45 C Uani 0.8681(4) -0.1724(3) 0.0030(2) 1.000 0.0183(11) . .
C46 C Uani 1.1445(5) -0.1771(3) -0.1457(3) 1.000 0.0345(16) . .
C47 C Uani 0.9158(4) 0.0432(3) 0.0353(2) 1.000 0.0206(12) . .
C48 C Uani 1.0483(4) -0.0044(3) 0.0135(2) 1.000 0.0225(12) . .
C49 C Uani 1.1142(4) 0.0600(3) -0.0475(2) 1.000 0.0302(14) . .
C50 C Uani 0.6853(4) -0.0690(3) 0.2210(2) 1.000 0.0203(14) . .
C51 C Uani 0.6353(4) 0.0257(3) 0.2062(2) 1.000 0.0204(12) . .
C52 C Uani 0.4278(4) 0.0274(3) 0.1420(2) 1.000 0.0224(12) . .
C53 C Uani 0.4823(4) -0.0673(3) 0.1557(2) 1.000 0.0227(12) . .
C54 C Uani 0.4270(5) 0.1391(3) 0.1930(3) 1.000 0.0271(14) . .
F4 F Uani 0.4991(2) 0.74624(15) 0.98484(13) 1.000 0.0246(8) . .
O13 O Uani -0.1704(4) 0.6696(2) 1.27414(19) 1.000 0.0410(11) . .
O14 O Uani -0.0493(3) 0.7649(2) 1.26861(19) 1.000 0.0355(11) . .
O15 O Uani 0.1482(3) 0.78826(19) 1.17442(17) 1.000 0.0279(10) . .
O16 O Uani 0.2237(3) 0.54907(17) 1.00506(17) 1.000 0.0221(9) . .
N10 N Uani 0.0576(3) 0.6019(2) 1.11111(19) 1.000 0.0195(11) . .
N11 N Uani 0.4493(3) 0.6190(3) 0.9447(2) 1.000 0.0266(11) . .
N12 N Uani 0.6039(4) 0.4958(2) 0.8889(2) 1.000 0.0188(10) . .
C55 C Uani -0.0136(4) 0.6253(3) 1.1641(2) 1.000 0.0203(12) . .
C56 C Uani 0.0105(4) 0.6871(3) 1.1867(2) 1.000 0.0223(12) . .
C57 C Uani 0.1183(4) 0.7304(3) 1.1545(2) 1.000 0.0203(12) . .
C58 C Uani 0.3134(4) 0.7400(3) 1.0664(2) 1.000 0.0161(12) . .
C59 C Uani 0.3898(4) 0.7118(3) 1.0169(2) 1.000 0.0199(12) . .
C60 C Uani 0.3620(4) 0.6472(3) 0.9934(2) 1.000 0.0194(12) . .
C61 C Uani 0.2473(4) 0.6134(3) 1.0246(2) 1.000 0.0179(12) . .
C62 C Uani 0.1669(4) 0.6411(3) 1.0771(2) 1.000 0.0163(12) . .
C63 C Uani 0.2006(4) 0.7046(3) 1.0984(2) 1.000 0.0158(12) . .
C64 C Uani -0.0782(5) 0.7053(3) 1.2460(2) 1.000 0.0292(16) . .
C65 C Uani 0.0848(4) 0.5369(3) 1.0162(2) 1.000 0.0245(14) . .
C66 C Uani 0.0380(4) 0.5262(3) 1.0949(2) 1.000 0.0233(12) . .
C67 C Uani -0.1115(5) 0.5180(3) 1.1016(3) 1.000 0.0283(16) . .
C68 C Uani 0.3985(4) 0.6098(3) 0.8782(2) 1.000 0.0190(12) . .
C69 C Uani 0.4496(4) 0.5187(3) 0.8819(2) 1.000 0.0194(12) . .
C70 C Uani 0.6484(4) 0.5023(3) 0.9596(2) 1.000 0.0227(12) . .
C71 C Uani 0.5949(4) 0.5940(3) 0.9571(2) 1.000 0.0219(12) . .
C72 C Uani 0.6572(5) 0.4082(3) 0.8895(3) 1.000 0.0294(16) . .
F5 F Uani 0.3453(2) 0.10733(15) 0.74312(14) 1.000 0.0238(8) . .
O17 O Uani 0.9972(3) 0.26979(19) 0.46261(17) 1.000 0.0285(10) . .
O18 O Uani 0.9027(3) 0.16819(18) 0.45435(17) 1.000 0.0225(10) . .
O19 O Uani 0.7122(3) 0.11804(17) 0.54651(16) 1.000 0.0185(9) . .
O20 O Uani 0.5381(3) 0.33957(17) 0.73123(16) 1.000 0.0195(9) . .
N13 N Uani 0.7372(3) 0.3015(2) 0.63112(17) 1.000 0.0145(10) . .
N14 N Uani 0.3498(3) 0.2343(2) 0.79531(19) 1.000 0.0185(11) . .
N15 N Uani 0.1604(4) 0.3662(2) 0.8316(2) 1.000 0.0195(11) . .
C73 C Uani 0.8226(4) 0.2876(2) 0.5788(2) 1.000 0.0173(12) . .
C74 C Uani 0.8175(4) 0.2284(2) 0.5465(2) 1.000 0.0145(11) . .
C75 C Uani 0.7179(4) 0.1744(2) 0.5726(2) 1.000 0.0161(12) . .
C76 C Uani 0.5225(4) 0.1420(2) 0.6584(2) 1.000 0.0147(11) . .
C77 C Uani 0.4375(4) 0.1579(3) 0.7126(2) 1.000 0.0161(12) . .
C78 C Uani 0.4397(4) 0.2235(2) 0.7400(2) 1.000 0.0146(11) . .
C79 C Uani 0.5387(4) 0.2722(2) 0.7091(2) 1.000 0.0162(12) . .
C80 C Uani 0.6339(4) 0.2542(2) 0.6569(2) 1.000 0.0138(11) . .
C81 C Uani 0.6248(4) 0.1910(2) 0.6290(2) 1.000 0.0140(12) . .
C82 C Uani 0.9142(4) 0.2246(3) 0.4857(2) 1.000 0.0200(12) . .
C83 C Uani 0.6068(4) 0.4036(2) 0.6801(2) 1.000 0.0199(12) . .
C84 C Uani 0.7504(4) 0.3628(2) 0.6669(2) 1.000 0.0158(11) . .
C85 C Uani 0.8256(4) 0.4313(3) 0.6182(2) 1.000 0.0239(14) . .
C86 C Uani 0.3831(4) 0.2638(3) 0.8532(2) 1.000 0.0187(12) . .
C87 C Uani 0.3117(4) 0.3555(3) 0.8384(2) 1.000 0.0208(12) . .
C88 C Uani 0.1259(4) 0.3378(3) 0.7712(2) 1.000 0.0219(12) . .
C89 C Uani 0.2011(4) 0.2448(3) 0.7872(2) 1.000 0.0198(12) . .
C90 C Uani 0.0870(5) 0.4567(3) 0.8163(3) 1.000 0.0286(16) . .
F6 F Uani 0.8013(2) 0.44826(14) 0.30692(13) 1.000 0.0218(8) . .
O21 O Uani 0.1468(3) 0.32623(19) 0.60089(16) 1.000 0.0267(10) . .
O22 O Uani 0.2521(3) 0.42854(18) 0.59733(16) 1.000 0.0246(10) . .
O23 O Uani 0.4553(3) 0.45770(17) 0.50893(15) 1.000 0.0210(9) . .
O24 O Uani 0.5655(3) 0.23017(17) 0.32869(15) 1.000 0.0175(9) . .
N16 N Uani 0.4011(3) 0.2678(2) 0.44034(18) 1.000 0.0155(10) . .
N17 N Uani 0.7684(3) 0.3230(2) 0.25859(19) 1.000 0.0184(11) . .
N18 N Uani 0.9284(4) 0.1930(2) 0.21138(19) 1.000 0.0161(11) . .
C91 C Uani 0.3206(4) 0.2869(2) 0.4931(2) 1.000 0.0181(11) . .
C92 C Uani 0.3328(4) 0.3510(3) 0.5162(2) 1.000 0.0166(12) . .
C93 C Uani 0.4377(4) 0.3995(2) 0.4875(2) 1.000 0.0165(11) . .
C94 C Uani 0.6303(4) 0.4220(2) 0.3971(2) 1.000 0.0165(11) . .
C95 C Uani 0.7059(4) 0.4025(3) 0.3417(2) 1.000 0.0180(12) . .
C96 C Uani 0.6865(4) 0.3380(2) 0.3166(2) 1.000 0.0142(11) . .
C97 C Uani 0.5836(4) 0.2948(2) 0.3500(2) 1.000 0.0136(11) . .
C98 C Uani 0.5016(4) 0.3136(2) 0.4068(2) 1.000 0.0141(11) . .
C99 C Uani 0.5254(4) 0.3776(3) 0.4308(2) 1.000 0.0156(12) . .
C100 C Uani 0.2358(4) 0.3664(3) 0.5748(2) 1.000 0.0204(12) . .
C101 C Uani 0.5240(4) 0.1605(2) 0.3925(2) 1.000 0.0185(12) . .
C102 C Uani 0.3866(4) 0.1942(2) 0.4214(2) 1.000 0.0174(12) . .
C103 C Uani 0.2687(4) 0.2185(3) 0.3654(2) 1.000 0.0253(12) . .
C104 C Uani 0.7167(4) 0.3024(2) 0.2002(2) 1.000 0.0171(12) . .
C105 C Uani 0.7762(4) 0.2095(2) 0.2091(2) 1.000 0.0165(12) . .
C106 C Uani 0.9786(4) 0.2116(3) 0.2744(2) 1.000 0.0188(12) . .
C107 C Uani 0.9179(4) 0.3041(3) 0.2654(2) 1.000 0.0177(12) . .
C108 C Uani 0.9893(4) 0.1027(3) 0.2191(2) 1.000 0.0257(14) . .
O25 O Uani 0.7779(3) 0.59209(19) 0.80341(16) 1.000 0.0251(9) . .
O26 O Uani 0.8653(3) 0.66395(19) 0.69228(16) 1.000 0.0257(10) . .
O27 O Uani 0.6522(3) 0.6574(2) 0.61728(16) 1.000 0.0258(9) . .
O28 O Uani 0.5692(3) 0.58032(19) 0.72755(16) 1.000 0.0244(9) . .
C109 C Uani 0.7777(4) 0.6261(2) 0.7318(2) 1.000 0.0175(11) . .
C110 C Uani 0.6545(4) 0.6208(2) 0.6888(2) 1.000 0.0179(12) . .
O29 O Uani 0.4095(3) 0.9647(2) 0.47318(16) 1.000 0.0288(11) . .
O30 O Uani 0.5242(3) 0.98074(18) 0.36530(16) 1.000 0.0219(9) . .
O31 O Uani 0.3090(3) 0.9564(2) 0.30418(16) 1.000 0.0260(10) . .
O32 O Uani 0.2180(3) 0.9110(2) 0.42015(16) 1.000 0.0291(10) . .
C111 C Uani 0.4246(4) 0.9643(2) 0.4074(2) 1.000 0.0170(11) . .
C112 C Uani 0.3057(4) 0.9420(3) 0.3744(2) 1.000 0.0202(12) . .
O33 O Uani 0.0857(3) 0.2917(2) 0.10829(17) 1.000 0.0294(10) . .
O34 O Uani 0.1803(3) 0.3357(2) -0.00622(17) 1.000 0.0289(10) . .
O35 O Uani -0.0021(3) 0.27883(19) -0.06198(16) 1.000 0.0260(10) . .
O36 O Uani -0.1063(3) 0.24279(19) 0.05002(16) 1.000 0.0253(10) . .
C113 C Uani 0.0942(4) 0.3029(2) 0.0388(2) 1.000 0.0179(12) . .
C114 C Uani -0.0158(4) 0.2724(3) 0.0066(2) 1.000 0.0200(12) . .
O37 O Uani 0.1178(3) 0.6706(2) 0.72983(18) 1.000 0.0325(11) . .
O38 O Uani 0.3258(3) 0.56463(19) 0.67395(19) 1.000 0.0338(11) . .
O39 O Uani 0.4696(3) 0.64066(19) 0.52383(18) 1.000 0.0378(11) . .
O40 O Uani 0.5396(3) 0.00079(19) 0.57317(16) 1.000 0.0278(10) . .
O41 O Uani -0.0112(3) 0.89313(19) 0.36357(17) 1.000 0.0259(9) . .
O42 O Uani 0.1258(3) 0.92882(19) 0.21914(18) 1.000 0.0305(10) . .
O43 O Uani 0.2940(7) 0.3219(4) 0.1695(4) 1.000 0.136(3) . .
O44 O Uani 0.4314(3) 0.3367(2) 0.04229(19) 1.000 0.0382(11) . .
O45 O Uani 0.6447(3) 0.1983(2) 0.03034(18) 1.000 0.0354(11) . .
O46 O Uani 0.7779(3) 1.02590(19) 0.37655(17) 1.000 0.0299(10) . .
O47 O Uani 0.8455(3) 0.24371(19) 0.84309(16) 1.000 0.0292(10) . .
H19A H Uiso 0.51630 0.60240 0.24820 1.000 0.0490 calc R
H29A H Uiso 0.31450 0.74800 0.39660 1.000 0.0300 calc R
H29B H Uiso 0.23560 0.74820 0.32570 1.000 0.0300 calc R
H22 H Uiso 0.06410 0.43710 0.34160 1.000 0.0330 calc R
H6A H Uiso 0.39680 0.45150 0.16900 0.57(4) 0.0520 calc .
H6N H Uiso -0.213(4) 0.701(3) 0.563(2) 1.000 0.023(11) . .
H31C H Uiso 0.45900 0.75020 0.26010 1.000 0.0810 calc R
H32A H Uiso 0.12070 0.58870 0.54910 1.000 0.0230 calc R
H32B H Uiso -0.02020 0.57600 0.59260 1.000 0.0230 calc R
H33A H Uiso 0.01770 0.71150 0.57900 1.000 0.0220 calc R
H33B H Uiso 0.03210 0.73880 0.48880 1.000 0.0220 calc R
H34A H Uiso -0.31510 0.75210 0.44550 1.000 0.0260 calc R
H34B H Uiso -0.16890 0.76330 0.40790 1.000 0.0260 calc R
H35A H Uiso -0.23540 0.60280 0.50510 1.000 0.0230 calc R
H35B H Uiso -0.20540 0.63040 0.41610 1.000 0.0230 calc R
H36A H Uiso -0.18430 0.83120 0.56600 1.000 0.0390 calc R
H36B H Uiso -0.31030 0.84710 0.51060 1.000 0.0390 calc R
H36C H Uiso -0.16550 0.86600 0.47590 1.000 0.0390 calc R
H30 H Uiso 0.46310 0.61450 0.40740 1.000 0.0390 calc R
H31A H Uiso 0.59010 0.67430 0.29760 1.000 0.0810 calc R
H31B H Uiso 0.53390 0.74420 0.33450 1.000 0.0810 calc R
H6B H Uiso 0.36140 0.41270 0.18880 0.43(4) 0.0300 calc .
H1 H Uiso -0.45300 0.88870 0.88200 1.000 0.0200 calc R
H2 H Uiso -0.43510 1.08780 0.94620 1.000 0.0390 calc R
H3N H Uiso 0.280(5) 0.920(3) 0.531(3) 1.000 0.040(14) . .
H4 H Uiso -0.10580 1.12880 0.78620 1.000 0.0200 calc R
H11A H Uiso -0.23510 0.80490 0.69560 1.000 0.0230 calc R
H11B H Uiso -0.31590 0.90320 0.67220 1.000 0.0230 calc R
H12 H Uiso -0.23290 0.78520 0.82350 1.000 0.0210 calc R
H13A H Uiso -0.46770 0.79120 0.84340 1.000 0.0380 calc R
H13B H Uiso -0.43500 0.77050 0.76840 1.000 0.0380 calc R
H13C H Uiso -0.50740 0.86630 0.76120 1.000 0.0380 calc R
H14A H Uiso 0.03880 1.01240 0.51970 1.000 0.0200 calc R
H14B H Uiso -0.07950 0.97180 0.57200 1.000 0.0200 calc R
H15A H Uiso 0.07330 0.83740 0.62700 1.000 0.0220 calc R
H15B H Uiso 0.07460 0.86680 0.53630 1.000 0.0220 calc R
H16A H Uiso 0.38710 0.90140 0.64100 1.000 0.0270 calc R
H16B H Uiso 0.26860 0.85990 0.69260 1.000 0.0270 calc R
H17A H Uiso 0.22760 1.00710 0.67500 1.000 0.0240 calc R
H17B H Uiso 0.23120 1.03560 0.58430 1.000 0.0240 calc R
H18A H Uiso 0.30360 0.74580 0.64000 1.000 0.0450 calc R
H18B H Uiso 0.42790 0.78560 0.59370 1.000 0.0450 calc R
H18C H Uiso 0.30860 0.77240 0.54970 1.000 0.0450 calc R
H9N H Uiso 0.446(4) 0.007(2) 0.256(2) 1.000 0.007(9) . .
H10 H Uiso 1.04430 -0.25630 -0.13670 1.000 0.0650 calc R
H37 H Uiso 1.15920 -0.06860 -0.08520 1.000 0.0270 calc R
H40 H Uiso 0.73370 -0.25290 0.02560 1.000 0.0240 calc R
H47A H Uiso 0.93650 0.08660 0.05280 1.000 0.0250 calc R
H47B H Uiso 0.85360 0.07430 -0.01010 1.000 0.0250 calc R
H48 H Uiso 1.11190 -0.03470 0.05910 1.000 0.0270 calc R
H49A H Uiso 1.20370 0.03070 -0.05900 1.000 0.0450 calc R
H49B H Uiso 1.12700 0.10450 -0.03000 1.000 0.0450 calc R
H49C H Uiso 1.05500 0.08700 -0.09350 1.000 0.0450 calc R
H50A H Uiso 0.78700 -0.08310 0.22100 1.000 0.0240 calc R
H50B H Uiso 0.65590 -0.10410 0.27180 1.000 0.0240 calc R
H51A H Uiso 0.67040 0.03870 0.24700 1.000 0.0250 calc R
H51B H Uiso 0.66990 0.06120 0.15710 1.000 0.0250 calc R
H52A H Uiso 0.45780 0.06410 0.09200 1.000 0.0270 calc R
H52B H Uiso 0.32610 0.04030 0.14130 1.000 0.0270 calc R
H53A H Uiso 0.44300 -0.10340 0.20280 1.000 0.0270 calc R
H53B H Uiso 0.45200 -0.07890 0.11290 1.000 0.0270 calc R
H54A H Uiso 0.45680 0.17650 0.14410 1.000 0.0410 calc R
H54B H Uiso 0.46220 0.15030 0.23430 1.000 0.0410 calc R
H54C H Uiso 0.32630 0.15100 0.19350 1.000 0.0410 calc R
H12N H Uiso 0.648(5) 0.537(4) 0.842(3) 1.000 0.068(18) . .
H14 H Uiso 0.01370 0.78620 1.24210 1.000 0.0530 calc R
H55 H Uiso -0.08570 0.59700 1.18740 1.000 0.0240 calc R
H58 H Uiso 0.33610 0.78360 1.07940 1.000 0.0190 calc R
H65A H Uiso 0.07860 0.48510 1.00680 1.000 0.0300 calc R
H65B H Uiso 0.02280 0.58730 0.97880 1.000 0.0300 calc R
H66 H Uiso 0.09570 0.47230 1.13220 1.000 0.0280 calc R
H67A H Uiso -0.13890 0.50400 1.15460 1.000 0.0430 calc R
H67B H Uiso -0.12180 0.47190 1.08550 1.000 0.0430 calc R
H67C H Uiso -0.17010 0.57270 1.06900 1.000 0.0430 calc R
H68A H Uiso 0.43040 0.65080 0.83110 1.000 0.0230 calc R
H68B H Uiso 0.29680 0.62390 0.87660 1.000 0.0230 calc R
H69A H Uiso 0.41070 0.47790 0.92630 1.000 0.0230 calc R
H69B H Uiso 0.41970 0.51420 0.83520 1.000 0.0230 calc R
H70A H Uiso 0.75000 0.48760 0.96410 1.000 0.0270 calc R
H70B H Uiso 0.61260 0.46070 1.00470 1.000 0.0270 calc R
H71A H Uiso 0.61880 0.59630 1.00580 1.000 0.0260 calc R
H71B H Uiso 0.63940 0.63470 0.91570 1.000 0.0260 calc R
H72A H Uiso 0.75770 0.39380 0.89510 1.000 0.0440 calc R
H72B H Uiso 0.63060 0.40640 0.84160 1.000 0.0440 calc R
H72C H Uiso 0.61880 0.36630 0.93220 1.000 0.0440 calc R
H15N H Uiso 0.123(4) 0.336(2) 0.878(2) 1.000 0.010(10) . .
H18 H Uiso 0.84430 0.13970 0.47780 1.000 0.0340 calc R
H73 H Uiso 0.89180 0.32040 0.56250 1.000 0.0210 calc R
H76 H Uiso 0.51320 0.09870 0.64080 1.000 0.0170 calc R
H83A H Uiso 0.61020 0.44700 0.70180 1.000 0.0240 calc R
H83B H Uiso 0.55470 0.43370 0.63100 1.000 0.0240 calc R
H84 H Uiso 0.80050 0.32960 0.71710 1.000 0.0190 calc R
H85A H Uiso 0.78220 0.46030 0.56730 1.000 0.0360 calc R
H85B H Uiso 0.92170 0.40440 0.61440 1.000 0.0360 calc R
H85C H Uiso 0.82170 0.47360 0.64140 1.000 0.0360 calc R
H86A H Uiso 0.48370 0.25880 0.85500 1.000 0.0230 calc R
H86B H Uiso 0.35670 0.22580 0.90360 1.000 0.0230 calc R
H87A H Uiso 0.33330 0.37110 0.88060 1.000 0.0250 calc R
H87B H Uiso 0.34530 0.39470 0.79080 1.000 0.0250 calc R
H88A H Uiso 0.15250 0.37630 0.72100 1.000 0.0260 calc R
H88B H Uiso 0.02550 0.34230 0.76930 1.000 0.0260 calc R
H89A H Uiso 0.16670 0.20570 0.83460 1.000 0.0240 calc R
H89B H Uiso 0.18160 0.22850 0.74500 1.000 0.0240 calc R
H90A H Uiso 0.11670 0.47550 0.85410 1.000 0.0430 calc R
H90B H Uiso -0.01230 0.45990 0.81940 1.000 0.0430 calc R
H90C H Uiso 0.10830 0.49440 0.76520 1.000 0.0430 calc R
H10A H Uiso 0.59470 0.13650 0.43400 1.000 0.0220 calc R
H10B H Uiso 0.51560 0.11360 0.37620 1.000 0.0220 calc R
H10C H Uiso 0.18340 0.24100 0.38610 1.000 0.0380 calc R
H10D H Uiso 0.25940 0.16740 0.35670 1.000 0.0380 calc R
H10E H Uiso 0.28680 0.26300 0.31710 1.000 0.0380 calc R
H10F H Uiso 0.73990 0.34180 0.14960 1.000 0.0200 calc R
H10G H Uiso 0.61530 0.31170 0.20250 1.000 0.0200 calc R
H10H H Uiso 0.74390 0.16950 0.25670 1.000 0.0200 calc R
H10I H Uiso 0.74450 0.19920 0.16590 1.000 0.0200 calc R
H10J H Uiso 1.08010 0.20180 0.27410 1.000 0.0230 calc R
H10K H Uiso 0.95220 0.17170 0.32390 1.000 0.0230 calc R
H10L H Uiso 0.94530 0.31350 0.31010 1.000 0.0210 calc R
H10M H Uiso 0.95480 0.34400 0.21950 1.000 0.0210 calc R
H10N H Uiso 0.96280 0.06240 0.26760 1.000 0.0380 calc R
H10O H Uiso 1.08970 0.09390 0.21780 1.000 0.0380 calc R
H10P H Uiso 0.95560 0.09220 0.17700 1.000 0.0380 calc R
H18N H Uiso 0.958(5) 0.232(3) 0.173(3) 1.000 0.041(15) . .
H22O H Uiso 0.33100 0.43860 0.58620 1.000 0.0370 calc R
H91 H Uiso 0.25250 0.25460 0.51520 1.000 0.0210 calc R
H94 H Uiso 0.64820 0.46490 0.41280 1.000 0.0200 calc R
H102 H Uiso 0.36740 0.14740 0.46940 1.000 0.0200 calc R


#===============================================================================

# 10. MOLECULAR GEOMETRY

_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
F2 C23 1.361(5) . . yes
F1 C5 1.375(5) . . yes
F3 C41 1.343(5) . . yes
F4 C59 1.357(5) . . yes
F5 C77 1.357(5) . . yes
O5A C28A 1.22(2) . . yes
O5B C28B 1.25(2) . . yes
F6 C95 1.349(5) . . yes
O6A C28A 1.32(3) . . yes
O6B C28B 1.34(3) . . yes
O7 C21 1.266(7) . . yes
O8 C25 1.358(5) . . yes
O8 C29 1.439(5) . . yes
O6A H6A 0.8400 . . no
O6B H6B 0.8400 . . no
O1 C10 1.223(5) . . yes
O2 C10 1.328(6) . . yes
O3 C3 1.285(6) . . yes
O4 C11 1.451(5) . . yes
O4 C7 1.362(5) . . yes
O2 H2 0.8400 . . no
O9 C46 1.191(7) . . yes
O10 C46 1.352(6) . . yes
O11 C39 1.277(6) . . yes
O12 C47 1.435(5) . . yes
O12 C43 1.380(6) . . yes
O10 H10 0.8400 . . no
O13 C64 1.204(6) . . yes
O14 C64 1.345(6) . . yes
O15 C57 1.289(6) . . yes
O16 C61 1.365(6) . . yes
O16 C65 1.439(5) . . yes
O14 H14 0.8400 . . no
O17 C82 1.209(5) . . yes
O18 C82 1.348(6) . . yes
O19 C75 1.261(5) . . yes
O20 C83 1.434(5) . . yes
O20 C79 1.377(5) . . yes
O18 H18 0.8400 . . no
N4 C26 1.388(6) . . yes
N4 C30 1.493(6) . . yes
N4 C19 1.345(6) . . yes
N5 C35 1.472(5) . . yes
N5 C24 1.402(5) . . yes
N5 C32 1.448(5) . . yes
N6 C33 1.493(5) . . yes
N6 C36 1.483(5) . . yes
N6 C34 1.514(5) . . yes
O21 C100 1.212(5) . . yes
O22 C100 1.339(6) . . yes
O23 C93 1.266(5) . . yes
O24 C97 1.371(5) . . yes
O24 C101 1.456(5) . . yes
N6 H6N 0.95(4) . . no
O22 H22O 0.8400 . . no
N1 C8 1.393(5) . . yes
N1 C1 1.338(5) . . yes
N1 C12 1.500(5) . . yes
N2 C6 1.391(5) . . yes
N2 C17 1.452(5) . . yes
N2 C14 1.467(5) . . yes
N3 C18 1.490(7) . . yes
N3 C16 1.506(5) . . yes
N3 C15 1.494(5) . . yes
O25 C109 1.260(5) . . yes
O26 C109 1.245(5) . . yes
O27 C110 1.260(5) . . yes
O28 C110 1.243(5) . . yes
N3 H3N 1.04(5) . . no
N7 C48 1.498(6) . . yes
N7 C37 1.336(6) . . yes
N7 C44 1.395(5) . . yes
N8 C53 1.450(6) . . yes
N8 C50 1.473(6) . . yes
N8 C42 1.379(6) . . yes
N9 C54 1.487(7) . . yes
N9 C51 1.502(6) . . yes
N9 C52 1.504(6) . . yes
O29 C111 1.256(5) . . yes
O30 C111 1.251(5) . . yes
O31 C112 1.263(5) . . yes
O32 C112 1.252(5) . . yes
N9 H9N 1.06(4) . . no
N10 C55 1.337(5) . . yes
N10 C66 1.504(6) . . yes
N10 C62 1.403(5) . . yes
N11 C71 1.428(5) . . yes
N11 C60 1.385(6) . . yes
N11 C68 1.469(6) . . yes
N12 C70 1.496(5) . . yes
N12 C72 1.478(7) . . yes
N12 C69 1.504(6) . . yes
O33 C113 1.263(5) . . yes
O34 C113 1.243(5) . . yes
O35 C114 1.270(5) . . yes
O36 C114 1.244(5) . . yes
N12 H12N 1.05(6) . . no
N13 C73 1.330(5) . . yes
N13 C80 1.403(5) . . yes
N13 C84 1.491(5) . . yes
N14 C89 1.466(5) . . yes
N14 C86 1.462(6) . . yes
N14 C78 1.383(5) . . yes
N15 C87 1.488(6) . . yes
N15 C90 1.487(7) . . yes
N15 C88 1.497(6) . . yes
N15 H15N 0.94(4) . . no
N16 C91 1.343(5) . . yes
N16 C98 1.386(5) . . yes
N16 C102 1.482(5) . . yes
N17 C96 1.405(5) . . yes
N17 C107 1.458(5) . . yes
N17 C104 1.445(5) . . yes
N18 C106 1.496(5) . . yes
N18 C108 1.489(6) . . yes
N18 C105 1.483(6) . . yes
C19 C20 1.384(9) . . no
C20 C28A 1.528(19) . . no
C20 C21 1.432(9) . . no
C20 C28B 1.51(2) . . no
C21 C27 1.455(7) . . no
C22 C27 1.394(7) . . no
C22 C23 1.356(7) . . no
C23 C24 1.420(6) . . no
C24 C25 1.376(6) . . no
C25 C26 1.429(6) . . no
C26 C27 1.413(7) . . no
C29 C30 1.506(7) . . no
C30 C31 1.524(7) . . no
C32 C33 1.526(7) . . no
C34 C35 1.511(7) . . no
N18 H18N 0.87(5) . . no
C19 H19A 0.9500 . . no
C22 H22 0.9500 . . no
C29 H29B 0.9900 . . no
C29 H29A 0.9900 . . no
C30 H30 1.0000 . . no
C31 H31A 0.9800 . . no
C31 H31B 0.9800 . . no
C31 H31C 0.9800 . . no
C32 H32B 0.9900 . . no
C32 H32A 0.9900 . . no
C33 H33B 0.9900 . . no
C33 H33A 0.9900 . . no
C34 H34A 0.9900 . . no
C34 H34B 0.9900 . . no
C35 H35B 0.9900 . . no
C35 H35A 0.9900 . . no
C36 H36A 0.9800 . . no
C36 H36B 0.9800 . . no
C36 H36C 0.9800 . . no
C1 C2 1.361(6) . . no
C2 C10 1.488(6) . . no
C2 C3 1.419(6) . . no
C3 C9 1.455(6) . . no
C4 C5 1.357(6) . . no
C4 C9 1.395(6) . . no
C5 C6 1.407(7) . . no
C6 C7 1.402(6) . . no
C7 C8 1.407(6) . . no
C8 C9 1.419(7) . . no
C11 C12 1.492(5) . . no
C12 C13 1.536(6) . . no
C14 C15 1.519(6) . . no
C16 C17 1.535(7) . . no
C1 H1 0.9500 . . no
C4 H4 0.9500 . . no
C11 H11A 0.9900 . . no
C11 H11B 0.9900 . . no
C12 H12 1.0000 . . no
C13 H13B 0.9800 . . no
C13 H13A 0.9800 . . no
C13 H13C 0.9800 . . no
C14 H14B 0.9900 . . no
C14 H14A 0.9900 . . no
C15 H15A 0.9900 . . no
C15 H15B 0.9900 . . no
C16 H16A 0.9900 . . no
C16 H16B 0.9900 . . no
C17 H17B 0.9900 . . no
C17 H17A 0.9900 . . no
C18 H18C 0.9800 . . no
C18 H18B 0.9800 . . no
C18 H18A 0.9800 . . no
C37 C38 1.388(7) . . no
C38 C39 1.419(6) . . no
C38 C46 1.492(7) . . no
C39 C45 1.445(6) . . no
C40 C41 1.351(6) . . no
C40 C45 1.400(6) . . no
C41 C42 1.419(7) . . no
C42 C43 1.381(6) . . no
C43 C44 1.415(6) . . no
C44 C45 1.423(7) . . no
C47 C48 1.519(6) . . no
C48 C49 1.499(6) . . no
C50 C51 1.511(7) . . no
C52 C53 1.520(7) . . no
C37 H37 0.9500 . . no
C40 H40 0.9500 . . no
C47 H47B 0.9900 . . no
C47 H47A 0.9900 . . no
C48 H48 1.0000 . . no
C49 H49C 0.9800 . . no
C49 H49B 0.9800 . . no
C49 H49A 0.9800 . . no
C50 H50B 0.9900 . . no
C50 H50A 0.9900 . . no
C51 H51B 0.9900 . . no
C51 H51A 0.9900 . . no
C52 H52B 0.9900 . . no
C52 H52A 0.9900 . . no
C53 H53A 0.9900 . . no
C53 H53B 0.9900 . . no
C54 H54B 0.9800 . . no
C54 H54C 0.9800 . . no
C54 H54A 0.9800 . . no
C55 C56 1.362(7) . . no
C56 C57 1.419(6) . . no
C56 C64 1.479(6) . . no
C57 C63 1.454(6) . . no
C58 C59 1.345(6) . . no
C58 C63 1.395(6) . . no
C59 C60 1.432(7) . . no
C60 C61 1.396(6) . . no
C61 C62 1.405(6) . . no
C62 C63 1.412(7) . . no
C65 C66 1.497(5) . . no
C66 C67 1.523(7) . . no
C68 C69 1.511(7) . . no
C70 C71 1.531(7) . . no
C55 H55 0.9500 . . no
C58 H58 0.9500 . . no
C65 H65B 0.9900 . . no
C65 H65A 0.9900 . . no
C66 H66 1.0000 . . no
C67 H67A 0.9800 . . no
C67 H67B 0.9800 . . no
C67 H67C 0.9800 . . no
C68 H68B 0.9900 . . no
C68 H68A 0.9900 . . no
C69 H69A 0.9900 . . no
C69 H69B 0.9900 . . no
C70 H70A 0.9900 . . no
C70 H70B 0.9900 . . no
C71 H71A 0.9900 . . no
C71 H71B 0.9900 . . no
C72 H72A 0.9800 . . no
C72 H72C 0.9800 . . no
C72 H72B 0.9800 . . no
C73 C74 1.389(5) . . no
C74 C75 1.446(6) . . no
C74 C82 1.474(5) . . no
C75 C81 1.449(5) . . no
C76 C81 1.420(6) . . no
C76 C77 1.368(6) . . no
C77 C78 1.419(6) . . no
C78 C79 1.393(6) . . no
C79 C80 1.407(5) . . no
C80 C81 1.403(5) . . no
C83 C84 1.502(6) . . no
C84 C85 1.509(6) . . no
C86 C87 1.502(7) . . no
C88 C89 1.527(7) . . no
C73 H73 0.9500 . . no
C76 H76 0.9500 . . no
C83 H83A 0.9900 . . no
C83 H83B 0.9900 . . no
C84 H84 1.0000 . . no
C85 H85C 0.9800 . . no
C85 H85B 0.9800 . . no
C85 H85A 0.9800 . . no
C86 H86B 0.9900 . . no
C86 H86A 0.9900 . . no
C87 H87A 0.9900 . . no
C87 H87B 0.9900 . . no
C88 H88B 0.9900 . . no
C88 H88A 0.9900 . . no
C89 H89B 0.9900 . . no
C89 H89A 0.9900 . . no
C90 H90C 0.9800 . . no
C90 H90B 0.9800 . . no
C90 H90A 0.9800 . . no
C91 C92 1.366(6) . . no
C92 C93 1.435(6) . . no
C92 C100 1.496(6) . . no
C93 C99 1.459(6) . . no
C94 C99 1.410(6) . . no
C94 C95 1.364(6) . . no
C95 C96 1.419(6) . . no
C96 C97 1.381(6) . . no
C97 C98 1.411(5) . . no
C98 C99 1.413(6) . . no
C101 C102 1.524(6) . . no
C102 C103 1.513(5) . . no
C104 C105 1.522(5) . . no
C106 C107 1.517(7) . . no
C91 H91 0.9500 . . no
C94 H94 0.9500 . . no
C101 H10B 0.9900 . . no
C101 H10A 0.9900 . . no
C102 H102 1.0000 . . no
C103 H10E 0.9800 . . no
C103 H10D 0.9800 . . no
C103 H10C 0.9800 . . no
C104 H10G 0.9900 . . no
C104 H10F 0.9900 . . no
C105 H10I 0.9900 . . no
C105 H10H 0.9900 . . no
C106 H10K 0.9900 . . no
C106 H10J 0.9900 . . no
C107 H10M 0.9900 . . no
C107 H10L 0.9900 . . no
C108 H10P 0.9800 . . no
C108 H10N 0.9800 . . no
C108 H10O 0.9800 . . no
C109 C110 1.557(6) . . no
C111 C112 1.560(6) . . no
C113 C114 1.564(6) . . 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
C25 O8 C29 114.1(3) . . . yes
C28A O6A H6A 110.00 . . . no
C28B O6B H6B 109.00 . . . no
C7 O4 C11 113.5(3) . . . yes
C10 O2 H2 110.00 . . . no
C43 O12 C47 113.4(3) . . . yes
C46 O10 H10 110.00 . . . no
C61 O16 C65 114.0(3) . . . yes
C64 O14 H14 109.00 . . . no
C79 O20 C83 113.8(3) . . . yes
C82 O18 H18 109.00 . . . no
C26 N4 C30 117.2(3) . . . yes
C19 N4 C30 122.9(4) . . . yes
C19 N4 C26 119.7(4) . . . yes
C24 N5 C35 121.0(3) . . . yes
C32 N5 C35 114.8(3) . . . yes
C24 N5 C32 122.8(3) . . . yes
C34 N6 C36 111.1(3) . . . yes
C33 N6 C36 112.7(3) . . . yes
C33 N6 C34 109.5(3) . . . yes
C97 O24 C101 111.3(3) . . . yes
C34 N6 H6N 102(3) . . . no
C36 N6 H6N 110(3) . . . no
C33 N6 H6N 110(3) . . . no
C100 O22 H22O 109.00 . . . no
C8 N1 C12 118.6(3) . . . yes
C1 N1 C12 121.1(3) . . . yes
C1 N1 C8 120.0(4) . . . yes
C6 N2 C17 122.2(3) . . . yes
C6 N2 C14 123.8(3) . . . yes
C14 N2 C17 112.6(3) . . . yes
C16 N3 C18 110.1(3) . . . yes
C15 N3 C16 110.4(3) . . . yes
C15 N3 C18 111.0(4) . . . yes
C16 N3 H3N 104(3) . . . no
C18 N3 H3N 110(3) . . . no
C15 N3 H3N 111(3) . . . no
C44 N7 C48 118.4(3) . . . yes
C37 N7 C48 121.5(3) . . . yes
C37 N7 C44 120.1(4) . . . yes
C50 N8 C53 112.6(3) . . . yes
C42 N8 C53 122.6(3) . . . yes
C42 N8 C50 123.6(4) . . . yes
C51 N9 C54 111.1(4) . . . yes
C52 N9 C54 110.9(4) . . . yes
C51 N9 C52 109.7(3) . . . yes
C51 N9 H9N 109(2) . . . no
C52 N9 H9N 107(2) . . . no
C54 N9 H9N 109(2) . . . no
C62 N10 C66 118.4(3) . . . yes
C55 N10 C66 122.0(3) . . . yes
C55 N10 C62 119.0(4) . . . yes
C68 N11 C71 115.3(4) . . . yes
C60 N11 C68 122.4(3) . . . yes
C60 N11 C71 122.3(4) . . . yes
C69 N12 C72 110.5(4) . . . yes
C69 N12 C70 109.5(3) . . . yes
C70 N12 C72 111.0(4) . . . yes
C69 N12 H12N 112(3) . . . no
C70 N12 H12N 109(3) . . . no
C72 N12 H12N 105(4) . . . no
C80 N13 C84 117.9(3) . . . yes
C73 N13 C80 119.5(3) . . . yes
C73 N13 C84 122.6(3) . . . yes
C78 N14 C86 123.6(3) . . . yes
C78 N14 C89 122.2(3) . . . yes
C86 N14 C89 111.4(3) . . . yes
C87 N15 C90 111.5(4) . . . yes
C87 N15 C88 110.5(3) . . . yes
C88 N15 C90 110.8(4) . . . yes
C87 N15 H15N 112(2) . . . no
C88 N15 H15N 110(2) . . . no
C90 N15 H15N 102(2) . . . no
C91 N16 C102 119.4(3) . . . yes
C98 N16 C102 120.2(3) . . . yes
C91 N16 C98 120.3(3) . . . yes
C104 N17 C107 114.2(3) . . . yes
C96 N17 C107 120.8(3) . . . yes
C96 N17 C104 123.0(3) . . . yes
C105 N18 C108 110.7(3) . . . yes
C105 N18 C106 110.8(3) . . . yes
C106 N18 C108 111.0(3) . . . yes
N4 C19 C20 122.8(5) . . . yes
C21 C20 C28A 133.3(10) . . . no
C19 C20 C28B 131.9(10) . . . no
C21 C20 C28B 107.4(10) . . . no
C19 C20 C28A 106.1(9) . . . no
C19 C20 C21 120.5(5) . . . no
O7 C21 C27 120.8(5) . . . yes
O7 C21 C20 122.6(5) . . . yes
C20 C21 C27 116.6(5) . . . no
C23 C22 C27 118.3(5) . . . no
F2 C23 C24 116.7(4) . . . yes
C22 C23 C24 124.3(4) . . . no
F2 C23 C22 119.0(4) . . . yes
N5 C24 C23 120.2(4) . . . yes
N5 C24 C25 122.6(3) . . . yes
C23 C24 C25 117.2(3) . . . no
C24 C25 C26 120.6(4) . . . no
O8 C25 C24 117.6(3) . . . yes
O8 C25 C26 121.8(4) . . . yes
C25 C26 C27 119.1(4) . . . no
N4 C26 C27 121.2(4) . . . yes
N4 C26 C25 119.6(4) . . . yes
C21 C27 C26 119.1(4) . . . no
C22 C27 C26 120.4(4) . . . no
C21 C27 C22 120.6(5) . . . no
O6A C28A C20 107.0(15) . . . yes
O5A C28A O6A 122.6(18) . . . yes
O5A C28A C20 130.5(18) . . . yes
O5B C28B C20 113(2) . . . yes
O5B C28B O6B 120(2) . . . yes
O6B C28B C20 126.1(15) . . . yes
O8 C29 C30 110.5(4) . . . yes
N4 C30 C29 107.2(3) . . . yes
N4 C30 C31 113.1(4) . . . yes
C29 C30 C31 109.0(4) . . . no
N5 C32 C33 111.5(3) . . . yes
N6 C33 C32 109.0(4) . . . yes
N6 C34 C35 109.7(3) . . . yes
N5 C35 C34 111.1(4) . . . yes
C105 N18 H18N 111(3) . . . no
C106 N18 H18N 99(4) . . . no
C108 N18 H18N 114(4) . . . no
N4 C19 H19A 119.00 . . . no
C20 C19 H19A 119.00 . . . no
C23 C22 H22 121.00 . . . no
C27 C22 H22 121.00 . . . no
C30 C29 H29B 110.00 . . . no
H29A C29 H29B 108.00 . . . no
O8 C29 H29A 110.00 . . . no
C30 C29 H29A 109.00 . . . no
O8 C29 H29B 110.00 . . . no
C31 C30 H30 109.00 . . . no
N4 C30 H30 109.00 . . . no
C29 C30 H30 109.00 . . . no
H31A C31 H31C 109.00 . . . no
C30 C31 H31B 109.00 . . . no
H31A C31 H31B 109.00 . . . no
H31B C31 H31C 110.00 . . . no
C30 C31 H31A 109.00 . . . no
C30 C31 H31C 109.00 . . . no
H32A C32 H32B 108.00 . . . no
N5 C32 H32A 109.00 . . . no
N5 C32 H32B 109.00 . . . no
C33 C32 H32B 109.00 . . . no
C33 C32 H32A 109.00 . . . no
H33A C33 H33B 108.00 . . . no
C32 C33 H33A 110.00 . . . no
N6 C33 H33B 110.00 . . . no
C32 C33 H33B 110.00 . . . no
N6 C33 H33A 110.00 . . . no
H34A C34 H34B 108.00 . . . no
C35 C34 H34B 110.00 . . . no
N6 C34 H34A 110.00 . . . no
C35 C34 H34A 110.00 . . . no
N6 C34 H34B 110.00 . . . no
C34 C35 H35B 109.00 . . . no
C34 C35 H35A 109.00 . . . no
N5 C35 H35A 109.00 . . . no
H35A C35 H35B 108.00 . . . no
N5 C35 H35B 109.00 . . . no
H36A C36 H36B 109.00 . . . no
H36A C36 H36C 109.00 . . . no
N6 C36 H36A 109.00 . . . no
H36B C36 H36C 109.00 . . . no
N6 C36 H36C 110.00 . . . no
N6 C36 H36B 110.00 . . . no
N1 C1 C2 123.6(4) . . . yes
C1 C2 C10 117.3(4) . . . no
C1 C2 C3 120.7(4) . . . no
C3 C2 C10 122.0(4) . . . no
O3 C3 C2 122.4(4) . . . yes
C2 C3 C9 116.5(4) . . . no
O3 C3 C9 121.1(4) . . . yes
C5 C4 C9 118.7(5) . . . no
F1 C5 C6 116.1(3) . . . yes
C4 C5 C6 125.3(4) . . . no
F1 C5 C4 118.4(4) . . . yes
N2 C6 C7 123.2(4) . . . yes
N2 C6 C5 121.3(4) . . . yes
C5 C6 C7 115.6(4) . . . no
C6 C7 C8 121.3(4) . . . no
O4 C7 C8 121.0(4) . . . yes
O4 C7 C6 117.7(4) . . . yes
N1 C8 C7 120.6(4) . . . yes
N1 C8 C9 119.6(4) . . . yes
C7 C8 C9 119.8(4) . . . no
C3 C9 C4 121.1(4) . . . no
C3 C9 C8 119.6(4) . . . no
C4 C9 C8 119.3(4) . . . no
O1 C10 O2 120.7(4) . . . yes
O2 C10 C2 115.9(4) . . . yes
O1 C10 C2 123.4(4) . . . yes
O4 C11 C12 112.0(3) . . . yes
C11 C12 C13 109.0(3) . . . no
N1 C12 C13 111.4(3) . . . yes
N1 C12 C11 108.5(3) . . . yes
N2 C14 C15 111.7(3) . . . yes
N3 C15 C14 110.0(4) . . . yes
N3 C16 C17 111.0(3) . . . yes
N2 C17 C16 110.0(4) . . . yes
C2 C1 H1 118.00 . . . no
N1 C1 H1 118.00 . . . no
C9 C4 H4 121.00 . . . no
C5 C4 H4 121.00 . . . no
C12 C11 H11A 109.00 . . . no
O4 C11 H11B 109.00 . . . no
H11A C11 H11B 108.00 . . . no
C12 C11 H11B 109.00 . . . no
O4 C11 H11A 109.00 . . . no
C13 C12 H12 109.00 . . . no
C11 C12 H12 109.00 . . . no
N1 C12 H12 109.00 . . . no
H13A C13 H13B 109.00 . . . no
H13A C13 H13C 110.00 . . . no
C12 C13 H13B 109.00 . . . no
C12 C13 H13A 110.00 . . . no
C12 C13 H13C 109.00 . . . no
H13B C13 H13C 109.00 . . . no
C15 C14 H14A 109.00 . . . no
H14A C14 H14B 108.00 . . . no
N2 C14 H14B 109.00 . . . no
N2 C14 H14A 109.00 . . . no
C15 C14 H14B 109.00 . . . no
H15A C15 H15B 108.00 . . . no
C14 C15 H15A 110.00 . . . no
N3 C15 H15A 110.00 . . . no
C14 C15 H15B 110.00 . . . no
N3 C15 H15B 110.00 . . . no
C17 C16 H16A 109.00 . . . no
N3 C16 H16B 109.00 . . . no
N3 C16 H16A 110.00 . . . no
H16A C16 H16B 108.00 . . . no
C17 C16 H16B 109.00 . . . no
N2 C17 H17A 110.00 . . . no
C16 C17 H17A 110.00 . . . no
N2 C17 H17B 110.00 . . . no
C16 C17 H17B 110.00 . . . no
H17A C17 H17B 108.00 . . . no
N3 C18 H18B 109.00 . . . no
H18B C18 H18C 109.00 . . . no
H18A C18 H18B 110.00 . . . no
N3 C18 H18A 109.00 . . . no
N3 C18 H18C 109.00 . . . no
H18A C18 H18C 110.00 . . . no
N7 C37 C38 123.4(4) . . . yes
C39 C38 C46 122.6(4) . . . no
C37 C38 C46 117.6(4) . . . no
C37 C38 C39 119.8(4) . . . no
O11 C39 C45 120.4(4) . . . yes
C38 C39 C45 117.2(4) . . . no
O11 C39 C38 122.4(4) . . . yes
C41 C40 C45 119.8(5) . . . no
C40 C41 C42 123.7(4) . . . no
F3 C41 C40 119.0(4) . . . yes
F3 C41 C42 117.3(4) . . . yes
N8 C42 C43 123.0(4) . . . yes
C41 C42 C43 116.7(4) . . . no
N8 C42 C41 120.3(4) . . . yes
C42 C43 C44 121.6(5) . . . no
O12 C43 C42 117.9(4) . . . yes
O12 C43 C44 120.5(4) . . . yes
N7 C44 C45 119.7(4) . . . yes
C43 C44 C45 119.3(4) . . . no
N7 C44 C43 121.0(4) . . . yes
C39 C45 C40 121.4(4) . . . no
C39 C45 C44 119.7(4) . . . no
C40 C45 C44 118.9(4) . . . no
O9 C46 C38 125.0(5) . . . yes
O9 C46 O10 122.1(5) . . . yes
O10 C46 C38 112.9(4) . . . yes
O12 C47 C48 111.8(4) . . . yes
C47 C48 C49 108.8(4) . . . no
N7 C48 C49 113.1(3) . . . yes
N7 C48 C47 107.1(3) . . . yes
N8 C50 C51 111.4(3) . . . yes
N9 C51 C50 109.2(4) . . . yes
N9 C52 C53 109.7(3) . . . yes
N8 C53 C52 112.2(4) . . . yes
N7 C37 H37 118.00 . . . no
C38 C37 H37 118.00 . . . no
C41 C40 H40 120.00 . . . no
C45 C40 H40 120.00 . . . no
C48 C47 H47B 109.00 . . . no
C48 C47 H47A 109.00 . . . no
H47A C47 H47B 108.00 . . . no
O12 C47 H47A 109.00 . . . no
O12 C47 H47B 109.00 . . . no
C49 C48 H48 109.00 . . . no
C47 C48 H48 109.00 . . . no
N7 C48 H48 109.00 . . . no
H49A C49 H49C 109.00 . . . no
C48 C49 H49C 109.00 . . . no
C48 C49 H49A 110.00 . . . no
C48 C49 H49B 110.00 . . . no
H49B C49 H49C 109.00 . . . no
H49A C49 H49B 109.00 . . . no
C51 C50 H50A 109.00 . . . no
C51 C50 H50B 109.00 . . . no
H50A C50 H50B 108.00 . . . no
N8 C50 H50B 109.00 . . . no
N8 C50 H50A 109.00 . . . no
H51A C51 H51B 108.00 . . . no
C50 C51 H51B 110.00 . . . no
C50 C51 H51A 110.00 . . . no
N9 C51 H51B 110.00 . . . no
N9 C51 H51A 110.00 . . . no
N9 C52 H52B 110.00 . . . no
C53 C52 H52B 110.00 . . . no
C53 C52 H52A 110.00 . . . no
H52A C52 H52B 108.00 . . . no
N9 C52 H52A 110.00 . . . no
C52 C53 H53B 109.00 . . . no
N8 C53 H53A 109.00 . . . no
H53A C53 H53B 108.00 . . . no
N8 C53 H53B 109.00 . . . no
C52 C53 H53A 109.00 . . . no
H54B C54 H54C 109.00 . . . no
N9 C54 H54A 109.00 . . . no
N9 C54 H54C 109.00 . . . no
H54A C54 H54C 110.00 . . . no
H54A C54 H54B 110.00 . . . no
N9 C54 H54B 109.00 . . . no
N10 C55 C56 124.2(4) . . . yes
C57 C56 C64 122.5(4) . . . no
C55 C56 C57 120.2(4) . . . no
C55 C56 C64 117.3(4) . . . no
C56 C57 C63 117.0(4) . . . no
O15 C57 C56 123.3(4) . . . yes
O15 C57 C63 119.6(4) . . . yes
C59 C58 C63 119.4(5) . . . no
C58 C59 C60 124.0(4) . . . no
F4 C59 C60 116.1(4) . . . yes
F4 C59 C58 120.0(4) . . . yes
C59 C60 C61 116.2(4) . . . no
N11 C60 C59 120.4(4) . . . yes
N11 C60 C61 123.4(5) . . . yes
O16 C61 C62 122.5(4) . . . yes
C60 C61 C62 120.8(4) . . . no
O16 C61 C60 116.5(4) . . . yes
N10 C62 C63 120.4(4) . . . yes
C61 C62 C63 120.1(4) . . . no
N10 C62 C61 119.4(4) . . . yes
C58 C63 C62 119.5(4) . . . no
C57 C63 C62 119.1(4) . . . no
C57 C63 C58 121.4(4) . . . no
O13 C64 C56 123.8(5) . . . yes
O14 C64 C56 115.9(4) . . . yes
O13 C64 O14 120.4(4) . . . yes
O16 C65 C66 112.2(3) . . . yes
N10 C66 C65 109.0(4) . . . yes
N10 C66 C67 111.9(4) . . . yes
C65 C66 C67 109.5(4) . . . no
N11 C68 C69 110.6(4) . . . yes
N12 C69 C68 109.3(4) . . . yes
N12 C70 C71 110.2(3) . . . yes
N11 C71 C70 110.5(4) . . . yes
N10 C55 H55 118.00 . . . no
C56 C55 H55 118.00 . . . no
C59 C58 H58 120.00 . . . no
C63 C58 H58 120.00 . . . no
C66 C65 H65B 109.00 . . . no
H65A C65 H65B 108.00 . . . no
C66 C65 H65A 109.00 . . . no
O16 C65 H65A 109.00 . . . no
O16 C65 H65B 109.00 . . . no
C65 C66 H66 109.00 . . . no
N10 C66 H66 109.00 . . . no
C67 C66 H66 109.00 . . . no
C66 C67 H67A 110.00 . . . no
H67A C67 H67C 109.00 . . . no
H67B C67 H67C 109.00 . . . no
H67A C67 H67B 109.00 . . . no
C66 C67 H67B 109.00 . . . no
C66 C67 H67C 110.00 . . . no
C69 C68 H68B 109.00 . . . no
N11 C68 H68B 110.00 . . . no
H68A C68 H68B 108.00 . . . no
N11 C68 H68A 110.00 . . . no
C69 C68 H68A 110.00 . . . no
H69A C69 H69B 108.00 . . . no
N12 C69 H69A 110.00 . . . no
N12 C69 H69B 110.00 . . . no
C68 C69 H69A 110.00 . . . no
C68 C69 H69B 110.00 . . . no
C71 C70 H70A 110.00 . . . no
C71 C70 H70B 110.00 . . . no
H70A C70 H70B 108.00 . . . no
N12 C70 H70B 110.00 . . . no
N12 C70 H70A 110.00 . . . no
H71A C71 H71B 108.00 . . . no
C70 C71 H71A 109.00 . . . no
N11 C71 H71A 110.00 . . . no
N11 C71 H71B 110.00 . . . no
C70 C71 H71B 110.00 . . . no
N12 C72 H72C 109.00 . . . no
N12 C72 H72A 109.00 . . . no
N12 C72 H72B 109.00 . . . no
H72A C72 H72C 109.00 . . . no
H72A C72 H72B 109.00 . . . no
H72B C72 H72C 110.00 . . . no
N13 C73 C74 124.4(4) . . . yes
C73 C74 C75 119.4(3) . . . no
C73 C74 C82 117.7(4) . . . no
C75 C74 C82 122.9(3) . . . no
O19 C75 C74 121.6(3) . . . yes
C74 C75 C81 115.4(3) . . . no
O19 C75 C81 123.0(4) . . . yes
C77 C76 C81 119.0(4) . . . no
C76 C77 C78 124.5(4) . . . no
F5 C77 C78 117.3(3) . . . yes
F5 C77 C76 118.3(4) . . . yes
C77 C78 C79 115.6(3) . . . no
N14 C78 C77 120.2(3) . . . yes
N14 C78 C79 124.2(3) . . . yes
O20 C79 C78 116.9(3) . . . yes
O20 C79 C80 121.4(3) . . . yes
C78 C79 C80 121.7(3) . . . no
N13 C80 C79 119.5(3) . . . yes
N13 C80 C81 119.7(3) . . . yes
C79 C80 C81 120.8(4) . . . no
C75 C81 C80 121.6(4) . . . no
C76 C81 C80 118.2(3) . . . no
C75 C81 C76 120.2(3) . . . no
O17 C82 O18 120.5(4) . . . yes
O17 C82 C74 123.8(4) . . . yes
O18 C82 C74 115.7(4) . . . yes
O20 C83 C84 110.7(3) . . . yes
N13 C84 C85 112.9(3) . . . yes
C83 C84 C85 110.3(3) . . . no
N13 C84 C83 106.5(3) . . . yes
N14 C86 C87 112.8(3) . . . yes
N15 C87 C86 110.3(4) . . . yes
N15 C88 C89 110.7(3) . . . yes
N14 C89 C88 111.2(4) . . . yes
N13 C73 H73 118.00 . . . no
C74 C73 H73 118.00 . . . no
C77 C76 H76 120.00 . . . no
C81 C76 H76 121.00 . . . no
O20 C83 H83A 110.00 . . . no
C84 C83 H83B 110.00 . . . no
O20 C83 H83B 110.00 . . . no
H83A C83 H83B 108.00 . . . no
C84 C83 H83A 109.00 . . . no
C85 C84 H84 109.00 . . . no
N13 C84 H84 109.00 . . . no
C83 C84 H84 109.00 . . . no
H85A C85 H85B 110.00 . . . no
C84 C85 H85C 109.00 . . . no
C84 C85 H85A 109.00 . . . no
C84 C85 H85B 109.00 . . . no
H85B C85 H85C 109.00 . . . no
H85A C85 H85C 110.00 . . . no
N14 C86 H86A 109.00 . . . no
H86A C86 H86B 108.00 . . . no
C87 C86 H86B 109.00 . . . no
N14 C86 H86B 109.00 . . . no
C87 C86 H86A 109.00 . . . no
N15 C87 H87B 110.00 . . . no
N15 C87 H87A 110.00 . . . no
C86 C87 H87A 110.00 . . . no
C86 C87 H87B 110.00 . . . no
H87A C87 H87B 108.00 . . . no
C89 C88 H88B 110.00 . . . no
H88A C88 H88B 108.00 . . . no
C89 C88 H88A 109.00 . . . no
N15 C88 H88A 109.00 . . . no
N15 C88 H88B 110.00 . . . no
N14 C89 H89A 109.00 . . . no
C88 C89 H89A 109.00 . . . no
C88 C89 H89B 109.00 . . . no
H89A C89 H89B 108.00 . . . no
N14 C89 H89B 109.00 . . . no
H90A C90 H90B 110.00 . . . no
N15 C90 H90C 109.00 . . . no
H90A C90 H90C 109.00 . . . no
H90B C90 H90C 109.00 . . . no
N15 C90 H90B 110.00 . . . no
N15 C90 H90A 109.00 . . . no
N16 C91 C92 122.6(4) . . . yes
C91 C92 C93 121.3(4) . . . no
C91 C92 C100 117.4(4) . . . no
C93 C92 C100 121.3(4) . . . no
C92 C93 C99 115.5(4) . . . no
O23 C93 C99 121.0(4) . . . yes
O23 C93 C92 123.5(4) . . . yes
C95 C94 C99 119.2(4) . . . no
F6 C95 C96 117.7(3) . . . yes
C94 C95 C96 123.4(4) . . . no
F6 C95 C94 118.9(4) . . . yes
N17 C96 C95 119.3(3) . . . yes
N17 C96 C97 123.6(3) . . . yes
C95 C96 C97 117.1(3) . . . no
O24 C97 C96 118.3(3) . . . yes
C96 C97 C98 121.6(3) . . . no
O24 C97 C98 120.1(3) . . . yes
N16 C98 C97 120.2(3) . . . yes
N16 C98 C99 120.3(3) . . . yes
C97 C98 C99 119.6(4) . . . no
C94 C99 C98 119.3(4) . . . no
C93 C99 C94 120.9(4) . . . no
C93 C99 C98 119.8(4) . . . no
O21 C100 C92 123.2(4) . . . yes
O22 C100 C92 115.9(4) . . . yes
O21 C100 O22 120.9(4) . . . yes
O24 C101 C102 110.0(3) . . . yes
N16 C102 C101 107.8(3) . . . yes
N16 C102 C103 112.1(3) . . . yes
C101 C102 C103 112.7(3) . . . no
N17 C104 C105 112.1(3) . . . yes
N18 C105 C104 109.6(3) . . . yes
N18 C106 C107 110.7(3) . . . yes
N17 C107 C106 111.0(4) . . . yes
N16 C91 H91 119.00 . . . no
C92 C91 H91 119.00 . . . no
C95 C94 H94 120.00 . . . no
C99 C94 H94 120.00 . . . no
O24 C101 H10A 110.00 . . . no
O24 C101 H10B 110.00 . . . no
C102 C101 H10A 110.00 . . . no
C102 C101 H10B 110.00 . . . no
H10A C101 H10B 108.00 . . . no
N16 C102 H102 108.00 . . . no
C101 C102 H102 108.00 . . . no
C103 C102 H102 108.00 . . . no
C102 C103 H10C 109.00 . . . no
C102 C103 H10D 109.00 . . . no
C102 C103 H10E 110.00 . . . no
H10C C103 H10D 109.00 . . . no
H10C C103 H10E 109.00 . . . no
H10D C103 H10E 110.00 . . . no
N17 C104 H10F 109.00 . . . no
N17 C104 H10G 109.00 . . . no
C105 C104 H10F 109.00 . . . no
C105 C104 H10G 109.00 . . . no
H10F C104 H10G 108.00 . . . no
N18 C105 H10H 110.00 . . . no
N18 C105 H10I 110.00 . . . no
C104 C105 H10H 110.00 . . . no
C104 C105 H10I 110.00 . . . no
H10H C105 H10I 108.00 . . . no
N18 C106 H10J 110.00 . . . no
N18 C106 H10K 109.00 . . . no
C107 C106 H10J 110.00 . . . no
C107 C106 H10K 109.00 . . . no
H10J C106 H10K 108.00 . . . no
N17 C107 H10L 109.00 . . . no
N17 C107 H10M 110.00 . . . no
C106 C107 H10L 109.00 . . . no
C106 C107 H10M 109.00 . . . no
H10L C107 H10M 108.00 . . . no
N18 C108 H10N 109.00 . . . no
N18 C108 H10O 110.00 . . . no
N18 C108 H10P 110.00 . . . no
H10N C108 H10O 109.00 . . . no
H10N C108 H10P 109.00 . . . no
H10O C108 H10P 109.00 . . . no
O25 C109 O26 126.5(4) . . . yes
O25 C109 C110 116.4(3) . . . yes
O26 C109 C110 117.0(3) . . . yes
O27 C110 O28 126.2(4) . . . yes
O27 C110 C109 116.3(3) . . . yes
O28 C110 C109 117.6(3) . . . yes
O29 C111 O30 126.9(4) . . . yes
O29 C111 C112 116.5(3) . . . yes
O30 C111 C112 116.6(3) . . . yes
O31 C112 O32 126.8(4) . . . yes
O31 C112 C111 116.3(3) . . . yes
O32 C112 C111 116.9(3) . . . yes
O33 C113 O34 126.7(4) . . . yes
O33 C113 C114 116.1(3) . . . yes
O34 C113 C114 117.1(3) . . . yes
O35 C114 O36 126.0(4) . . . yes
O35 C114 C113 116.1(3) . . . yes
O36 C114 C113 118.0(3) . . . yes

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
C25 O8 C29 C30 -52.8(4) . . . . no
C29 O8 C25 C24 -157.1(3) . . . . no
C29 O8 C25 C26 21.0(5) . . . . no
C11 O4 C7 C8 27.7(5) . . . . no
C11 O4 C7 C6 -154.6(3) . . . . no
C7 O4 C11 C12 -55.0(5) . . . . no
C47 O12 C43 C42 -153.6(4) . . . . no
C43 O12 C47 C48 -55.6(4) . . . . no
C47 O12 C43 C44 24.4(5) . . . . no
C65 O16 C61 C60 -160.0(3) . . . . no
C65 O16 C61 C62 24.1(5) . . . . no
C61 O16 C65 C66 -52.2(5) . . . . no
C79 O20 C83 C84 -53.9(4) . . . . no
C83 O20 C79 C78 -159.7(3) . . . . no
C83 O20 C79 C80 19.5(5) . . . . no
C26 N4 C30 C31 -160.4(4) . . . . no
C19 N4 C30 C31 24.6(6) . . . . no
C19 N4 C26 C25 -174.3(4) . . . . no
C26 N4 C19 C20 -0.4(7) . . . . no
C26 N4 C30 C29 -40.2(5) . . . . no
C30 N4 C19 C20 174.5(5) . . . . no
C30 N4 C26 C27 -172.5(4) . . . . no
C30 N4 C26 C25 10.5(6) . . . . no
C19 N4 C26 C27 2.7(6) . . . . no
C19 N4 C30 C29 144.8(4) . . . . no
C35 N5 C24 C25 123.7(4) . . . . no
C32 N5 C24 C25 -42.4(6) . . . . no
C35 N5 C32 C33 -52.5(4) . . . . no
C32 N5 C24 C23 138.5(4) . . . . no
C24 N5 C32 C33 114.3(4) . . . . no
C24 N5 C35 C34 -115.2(4) . . . . no
C35 N5 C24 C23 -55.5(5) . . . . no
C32 N5 C35 C34 51.9(4) . . . . no
C36 N6 C33 C32 175.4(3) . . . . no
C36 N6 C34 C35 -174.5(3) . . . . no
C33 N6 C34 C35 60.5(4) . . . . no
C34 N6 C33 C32 -60.5(4) . . . . no
C101 O24 C97 C96 144.9(3) . . . . no
C97 O24 C101 C102 61.8(4) . . . . no
C101 O24 C97 C98 -32.7(5) . . . . no
C8 N1 C12 C11 -30.8(5) . . . . no
C8 N1 C12 C13 -150.7(3) . . . . no
C1 N1 C12 C11 155.5(4) . . . . no
C1 N1 C8 C7 179.1(4) . . . . no
C12 N1 C1 C2 174.6(4) . . . . no
C12 N1 C8 C9 -173.7(3) . . . . no
C8 N1 C1 C2 1.1(6) . . . . no
C12 N1 C8 C7 5.4(5) . . . . no
C1 N1 C12 C13 35.7(5) . . . . no
C1 N1 C8 C9 0.1(6) . . . . no
C14 N2 C17 C16 -56.3(4) . . . . no
C17 N2 C6 C5 50.1(6) . . . . no
C14 N2 C6 C7 34.0(6) . . . . no
C14 N2 C6 C5 -144.2(4) . . . . no
C6 N2 C14 C15 -109.8(4) . . . . no
C17 N2 C14 C15 57.2(4) . . . . no
C17 N2 C6 C7 -131.8(4) . . . . no
C6 N2 C17 C16 110.9(4) . . . . no
C18 N3 C15 C14 178.1(3) . . . . no
C18 N3 C16 C17 -179.2(3) . . . . no
C16 N3 C15 C14 55.7(4) . . . . no
C15 N3 C16 C17 -56.3(4) . . . . no
C48 N7 C44 C45 -177.1(4) . . . . no
C37 N7 C44 C43 -178.6(4) . . . . no
C44 N7 C37 C38 0.5(6) . . . . no
C37 N7 C44 C45 0.4(6) . . . . no
C48 N7 C44 C43 3.9(6) . . . . no
C48 N7 C37 C38 177.9(4) . . . . no
C37 N7 C48 C47 150.2(4) . . . . no
C37 N7 C48 C49 30.4(5) . . . . no
C44 N7 C48 C47 -32.3(4) . . . . no
C44 N7 C48 C49 -152.1(4) . . . . no
C50 N8 C53 C52 53.8(4) . . . . no
C53 N8 C42 C43 128.4(5) . . . . no
C42 N8 C50 C51 112.8(4) . . . . no
C50 N8 C42 C43 -38.4(6) . . . . no
C50 N8 C42 C41 141.5(4) . . . . no
C53 N8 C50 C51 -55.1(4) . . . . no
C42 N8 C53 C52 -114.3(4) . . . . no
C53 N8 C42 C41 -51.7(6) . . . . no
C51 N9 C52 C53 58.1(4) . . . . no
C52 N9 C51 C50 -59.5(4) . . . . no
C54 N9 C51 C50 177.5(3) . . . . no
C54 N9 C52 C53 -178.9(3) . . . . no
C55 N10 C62 C61 176.3(4) . . . . no
C66 N10 C62 C63 -171.5(4) . . . . no
C66 N10 C55 C56 172.6(4) . . . . no
C62 N10 C66 C67 -152.7(4) . . . . no
C62 N10 C55 C56 1.7(6) . . . . no
C55 N10 C62 C63 -0.3(6) . . . . no
C55 N10 C66 C65 157.5(4) . . . . no
C66 N10 C62 C61 5.1(5) . . . . no
C55 N10 C66 C67 36.4(5) . . . . no
C62 N10 C66 C65 -31.5(5) . . . . no
C60 N11 C68 C69 -123.4(5) . . . . no
C60 N11 C71 C70 124.7(5) . . . . no
C71 N11 C60 C61 -128.8(5) . . . . no
C71 N11 C68 C69 54.6(5) . . . . no
C71 N11 C60 C59 48.6(6) . . . . no
C68 N11 C71 C70 -53.3(5) . . . . no
C68 N11 C60 C61 49.0(6) . . . . no
C68 N11 C60 C59 -133.6(5) . . . . no
C70 N12 C69 C68 59.7(4) . . . . no
C72 N12 C69 C68 -177.7(3) . . . . no
C69 N12 C70 C71 -59.0(4) . . . . no
C72 N12 C70 C71 178.7(4) . . . . no
C80 N13 C84 C83 -38.1(4) . . . . no
C84 N13 C73 C74 177.1(3) . . . . no
C73 N13 C84 C83 144.9(3) . . . . no
C73 N13 C84 C85 23.7(5) . . . . no
C80 N13 C84 C85 -159.3(3) . . . . no
C73 N13 C80 C81 2.0(5) . . . . no
C73 N13 C80 C79 -176.5(3) . . . . no
C84 N13 C80 C81 -175.1(3) . . . . no
C80 N13 C73 C74 0.2(6) . . . . no
C84 N13 C80 C79 6.4(5) . . . . no
C89 N14 C78 C77 -52.9(5) . . . . no
C89 N14 C78 C79 128.9(4) . . . . no
C86 N14 C78 C77 147.5(4) . . . . no
C78 N14 C89 C88 -107.1(4) . . . . no
C86 N14 C89 C88 54.7(4) . . . . no
C89 N14 C86 C87 -55.6(4) . . . . no
C86 N14 C78 C79 -30.7(6) . . . . no
C78 N14 C86 C87 105.9(4) . . . . no
C87 N15 C88 C89 56.0(4) . . . . no
C90 N15 C88 C89 -179.8(3) . . . . no
C90 N15 C87 C86 -179.6(3) . . . . no
C88 N15 C87 C86 -55.8(4) . . . . no
C91 N16 C102 C103 81.9(4) . . . . no
C91 N16 C102 C101 -153.5(3) . . . . no
C98 N16 C91 C92 0.0(6) . . . . no
C91 N16 C98 C97 -178.4(3) . . . . no
C91 N16 C98 C99 3.5(5) . . . . no
C102 N16 C91 C92 176.7(4) . . . . no
C102 N16 C98 C97 5.0(5) . . . . no
C102 N16 C98 C99 -173.1(3) . . . . no
C98 N16 C102 C101 23.2(4) . . . . no
C98 N16 C102 C103 -101.5(4) . . . . no
C107 N17 C96 C97 -127.6(4) . . . . no
C96 N17 C107 C106 111.7(4) . . . . no
C104 N17 C107 C106 -52.7(4) . . . . no
C96 N17 C104 C105 -110.5(4) . . . . no
C104 N17 C96 C97 35.4(6) . . . . no
C107 N17 C104 C105 53.5(4) . . . . no
C107 N17 C96 C95 54.3(5) . . . . no
C104 N17 C96 C95 -142.7(4) . . . . no
C108 N18 C105 C104 -179.3(3) . . . . no
C106 N18 C105 C104 57.1(4) . . . . no
C105 N18 C106 C107 -57.5(4) . . . . no
C108 N18 C106 C107 179.1(3) . . . . no
N4 C19 C20 C28A 175.2(8) . . . . no
N4 C19 C20 C21 -2.3(9) . . . . no
C28A C20 C21 C27 -174.1(11) . . . . no
C21 C20 C28A O5A 177.3(15) . . . . no
C28A C20 C21 O7 4.4(14) . . . . no
C19 C20 C28A O6A 178.8(12) . . . . no
C19 C20 C21 C27 2.7(8) . . . . no
C21 C20 C28A O6A -4(2) . . . . no
C19 C20 C28A O5A 0(2) . . . . no
C19 C20 C21 O7 -178.8(5) . . . . no
C20 C21 C27 C22 178.0(5) . . . . no
C20 C21 C27 C26 -0.5(7) . . . . no
O7 C21 C27 C22 -0.6(8) . . . . no
O7 C21 C27 C26 -179.0(5) . . . . no
C27 C22 C23 F2 179.4(4) . . . . no
C23 C22 C27 C26 2.5(7) . . . . no
C23 C22 C27 C21 -176.0(5) . . . . no
C27 C22 C23 C24 0.4(7) . . . . no
F2 C23 C24 C25 178.9(3) . . . . no
C22 C23 C24 N5 177.1(4) . . . . no
F2 C23 C24 N5 -1.9(5) . . . . no
C22 C23 C24 C25 -2.1(6) . . . . no
C23 C24 C25 C26 0.9(5) . . . . no
C23 C24 C25 O8 179.0(3) . . . . no
N5 C24 C25 O8 -0.2(5) . . . . no
N5 C24 C25 C26 -178.4(4) . . . . no
O8 C25 C26 C27 -176.2(4) . . . . no
C24 C25 C26 N4 179.0(4) . . . . no
C24 C25 C26 C27 1.9(6) . . . . no
O8 C25 C26 N4 0.9(6) . . . . no
C25 C26 C27 C22 -3.7(6) . . . . no
N4 C26 C27 C22 179.3(4) . . . . no
N4 C26 C27 C21 -2.2(6) . . . . no
C25 C26 C27 C21 174.8(4) . . . . no
O8 C29 C30 C31 -176.1(3) . . . . no
O8 C29 C30 N4 61.2(4) . . . . no
N5 C32 C33 N6 56.1(4) . . . . no
N6 C34 C35 N5 -54.6(4) . . . . no
N1 C1 C2 C10 -179.2(4) . . . . no
N1 C1 C2 C3 -1.1(6) . . . . no
C1 C2 C3 O3 -179.1(4) . . . . no
C1 C2 C10 O2 179.4(4) . . . . no
C1 C2 C10 O1 0.0(6) . . . . no
C10 C2 C3 C9 178.0(4) . . . . no
C10 C2 C3 O3 -1.1(6) . . . . no
C1 C2 C3 C9 -0.1(6) . . . . no
C3 C2 C10 O2 1.3(6) . . . . no
C3 C2 C10 O1 -178.1(4) . . . . no
O3 C3 C9 C8 -179.8(4) . . . . no
O3 C3 C9 C4 0.8(6) . . . . no
C2 C3 C9 C8 1.1(6) . . . . no
C2 C3 C9 C4 -178.3(4) . . . . no
C9 C4 C5 C6 0.2(6) . . . . no
C5 C4 C9 C3 -179.2(4) . . . . no
C5 C4 C9 C8 1.4(6) . . . . no
C9 C4 C5 F1 175.5(3) . . . . no
C4 C5 C6 N2 175.9(4) . . . . no
C4 C5 C6 C7 -2.4(6) . . . . no
F1 C5 C6 N2 0.6(6) . . . . no
F1 C5 C6 C7 -177.7(3) . . . . no
N2 C6 C7 O4 7.0(6) . . . . no
C5 C6 C7 C8 2.9(6) . . . . no
N2 C6 C7 C8 -175.3(4) . . . . no
C5 C6 C7 O4 -174.8(3) . . . . no
C6 C7 C8 N1 179.5(4) . . . . no
O4 C7 C8 C9 176.2(4) . . . . no
O4 C7 C8 N1 -2.9(6) . . . . no
C6 C7 C8 C9 -1.5(6) . . . . no
N1 C8 C9 C3 -1.1(6) . . . . no
N1 C8 C9 C4 178.3(4) . . . . no
C7 C8 C9 C3 179.8(4) . . . . no
C7 C8 C9 C4 -0.8(6) . . . . no
O4 C11 C12 C13 176.3(4) . . . . no
O4 C11 C12 N1 55.0(4) . . . . no
N2 C14 C15 N3 -55.9(4) . . . . no
N3 C16 C17 N2 55.9(4) . . . . no
N7 C37 C38 C46 178.6(4) . . . . no
N7 C37 C38 C39 -1.1(7) . . . . no
C46 C38 C39 C45 -178.9(4) . . . . no
C37 C38 C46 O9 0.4(8) . . . . no
C37 C38 C39 C45 0.8(6) . . . . no
C39 C38 C46 O10 -1.0(7) . . . . no
C37 C38 C46 O10 179.4(4) . . . . no
C39 C38 C46 O9 -180.0(5) . . . . no
C37 C38 C39 O11 -178.5(4) . . . . no
C46 C38 C39 O11 1.8(7) . . . . no
C38 C39 C45 C44 0.0(6) . . . . no
O11 C39 C45 C44 179.4(4) . . . . no
C38 C39 C45 C40 179.4(4) . . . . no
O11 C39 C45 C40 -1.2(6) . . . . no
C45 C40 C41 C42 1.4(6) . . . . no
C45 C40 C41 F3 -178.1(4) . . . . no
C41 C40 C45 C44 0.0(6) . . . . no
C41 C40 C45 C39 -179.4(4) . . . . no
C40 C41 C42 C43 -1.7(6) . . . . no
F3 C41 C42 C43 177.8(3) . . . . no
C40 C41 C42 N8 178.5(4) . . . . no
F3 C41 C42 N8 -2.0(6) . . . . no
C41 C42 C43 O12 178.5(4) . . . . no
N8 C42 C43 O12 -1.7(6) . . . . no
C41 C42 C43 C44 0.6(6) . . . . no
N8 C42 C43 C44 -179.6(4) . . . . no
C42 C43 C44 C45 0.8(6) . . . . no
C42 C43 C44 N7 179.7(4) . . . . no
O12 C43 C44 C45 -177.2(4) . . . . no
O12 C43 C44 N7 1.8(6) . . . . no
N7 C44 C45 C40 180.0(4) . . . . no
C43 C44 C45 C39 178.4(4) . . . . no
C43 C44 C45 C40 -1.0(6) . . . . no
N7 C44 C45 C39 -0.6(6) . . . . no
O12 C47 C48 C49 -179.3(3) . . . . no
O12 C47 C48 N7 58.1(4) . . . . no
N8 C50 C51 N9 57.5(4) . . . . no
N9 C52 C53 N8 -55.1(4) . . . . no
N10 C55 C56 C64 179.9(4) . . . . no
N10 C55 C56 C57 -1.0(6) . . . . no
C57 C56 C64 O14 -0.9(6) . . . . no
C64 C56 C57 C63 178.1(4) . . . . no
C55 C56 C64 O14 178.2(4) . . . . no
C57 C56 C64 O13 179.9(4) . . . . no
C64 C56 C57 O15 0.5(7) . . . . no
C55 C56 C57 C63 -0.9(6) . . . . no
C55 C56 C57 O15 -178.6(4) . . . . no
C55 C56 C64 O13 -1.0(7) . . . . no
C56 C57 C63 C62 2.2(6) . . . . no
O15 C57 C63 C58 1.2(6) . . . . no
O15 C57 C63 C62 179.9(4) . . . . no
C56 C57 C63 C58 -176.6(4) . . . . no
C63 C58 C59 F4 179.4(4) . . . . no
C63 C58 C59 C60 0.8(6) . . . . no
C59 C58 C63 C57 177.5(4) . . . . no
C59 C58 C63 C62 -1.3(6) . . . . no
F4 C59 C60 C61 -178.2(3) . . . . no
C58 C59 C60 N11 -177.2(4) . . . . no
C58 C59 C60 C61 0.4(6) . . . . no
F4 C59 C60 N11 4.2(6) . . . . no
N11 C60 C61 O16 0.3(6) . . . . no
C59 C60 C61 C62 -1.2(6) . . . . no
N11 C60 C61 C62 176.3(4) . . . . no
C59 C60 C61 O16 -177.2(3) . . . . no
O16 C61 C62 C63 176.5(4) . . . . no
C60 C61 C62 C63 0.7(6) . . . . no
O16 C61 C62 N10 -0.1(6) . . . . no
C60 C61 C62 N10 -175.9(4) . . . . no
C61 C62 C63 C57 -178.2(4) . . . . no
C61 C62 C63 C58 0.6(6) . . . . no
N10 C62 C63 C58 177.2(4) . . . . no
N10 C62 C63 C57 -1.6(6) . . . . no
O16 C65 C66 N10 54.6(5) . . . . no
O16 C65 C66 C67 177.3(4) . . . . no
N11 C68 C69 N12 -56.0(4) . . . . no
N12 C70 C71 N11 54.9(4) . . . . no
N13 C73 C74 C82 176.3(4) . . . . no
N13 C73 C74 C75 -2.9(6) . . . . no
C73 C74 C75 C81 3.3(5) . . . . no
C75 C74 C82 O17 179.2(4) . . . . no
C82 C74 C75 C81 -175.9(3) . . . . no
C75 C74 C82 O18 1.2(6) . . . . no
C73 C74 C82 O18 -178.0(3) . . . . no
C73 C74 C75 O19 -177.9(4) . . . . no
C73 C74 C82 O17 0.1(6) . . . . no
C82 C74 C75 O19 3.0(6) . . . . no
O19 C75 C81 C80 180.0(4) . . . . no
C74 C75 C81 C80 -1.2(5) . . . . no
C74 C75 C81 C76 179.8(3) . . . . no
O19 C75 C81 C76 1.0(6) . . . . no
C81 C76 C77 C78 2.9(6) . . . . no
C77 C76 C81 C75 178.8(4) . . . . no
C77 C76 C81 C80 -0.2(5) . . . . no
C81 C76 C77 F5 -176.4(3) . . . . no
C76 C77 C78 C79 -1.4(6) . . . . no
F5 C77 C78 C79 178.0(3) . . . . no
F5 C77 C78 N14 -0.3(5) . . . . no
C76 C77 C78 N14 -179.7(4) . . . . no
C77 C78 C79 O20 176.3(3) . . . . no
N14 C78 C79 O20 -5.4(6) . . . . no
C77 C78 C79 C80 -2.9(5) . . . . no
N14 C78 C79 C80 175.4(4) . . . . no
O20 C79 C80 N13 4.9(5) . . . . no
O20 C79 C80 C81 -173.6(3) . . . . no
C78 C79 C80 N13 -175.9(3) . . . . no
C78 C79 C80 C81 5.6(6) . . . . no
N13 C80 C81 C76 177.6(3) . . . . no
C79 C80 C81 C76 -3.9(5) . . . . no
N13 C80 C81 C75 -1.4(5) . . . . no
C79 C80 C81 C75 177.1(3) . . . . no
O20 C83 C84 C85 -175.5(3) . . . . no
O20 C83 C84 N13 61.7(4) . . . . no
N14 C86 C87 N15 55.9(4) . . . . no
N15 C88 C89 N14 -55.4(4) . . . . no
N16 C91 C92 C100 179.4(4) . . . . no
N16 C91 C92 C93 -2.9(6) . . . . no
C91 C92 C100 O22 178.8(4) . . . . no
C100 C92 C93 O23 -0.2(6) . . . . no
C93 C92 C100 O21 -179.3(4) . . . . no
C91 C92 C100 O21 -1.5(6) . . . . no
C100 C92 C93 C99 179.8(4) . . . . no
C91 C92 C93 O23 -177.9(4) . . . . no
C91 C92 C93 C99 2.1(6) . . . . no
C93 C92 C100 O22 1.0(6) . . . . no
C92 C93 C99 C94 178.6(4) . . . . no
O23 C93 C99 C98 -178.7(4) . . . . no
O23 C93 C99 C94 -1.4(6) . . . . no
C92 C93 C99 C98 1.3(5) . . . . no
C95 C94 C99 C98 0.4(6) . . . . no
C99 C94 C95 F6 176.6(3) . . . . no
C95 C94 C99 C93 -176.9(4) . . . . no
C99 C94 C95 C96 -1.2(6) . . . . no
F6 C95 C96 N17 1.5(5) . . . . no
C94 C95 C96 C97 1.1(6) . . . . no
C94 C95 C96 N17 179.4(4) . . . . no
F6 C95 C96 C97 -176.7(3) . . . . no
N17 C96 C97 O24 4.0(6) . . . . no
C95 C96 C97 O24 -177.9(3) . . . . no
C95 C96 C97 C98 -0.3(6) . . . . no
N17 C96 C97 C98 -178.4(4) . . . . no
C96 C97 C98 C99 -0.5(6) . . . . no
O24 C97 C98 C99 177.1(3) . . . . no
O24 C97 C98 N16 -1.0(5) . . . . no
C96 C97 C98 N16 -178.6(3) . . . . no
C97 C98 C99 C93 177.8(4) . . . . no
N16 C98 C99 C93 -4.1(6) . . . . no
N16 C98 C99 C94 178.6(4) . . . . no
C97 C98 C99 C94 0.4(6) . . . . no
O24 C101 C102 C103 68.7(4) . . . . no
O24 C101 C102 N16 -55.6(4) . . . . no
N17 C104 C105 N18 -54.8(4) . . . . no
N18 C106 C107 N17 53.9(4) . . . . no
O25 C109 C110 O27 177.7(4) . . . . no
O25 C109 C110 O28 -3.3(5) . . . . no
O26 C109 C110 O27 -1.7(5) . . . . no
O26 C109 C110 O28 177.3(4) . . . . no
O29 C111 C112 O31 167.9(4) . . . . no
O29 C111 C112 O32 -12.9(6) . . . . no
O30 C111 C112 O31 -11.4(6) . . . . no
O30 C111 C112 O32 167.9(4) . . . . no
O33 C113 C114 O35 -175.9(4) . . . . no
O33 C113 C114 O36 2.8(6) . . . . no
O34 C113 C114 O35 4.4(6) . . . . no
O34 C113 C114 O36 -177.0(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
F1 N2 2.735(5) . . no
F1 C17 2.833(6) . . no
F1 F5 3.039(3) . 1_565 no
F1 C74 3.341(4) . 1_465 no
F1 C73 3.305(5) . 1_465 no
F2 N5 2.736(5) . . no
F2 F6 2.975(4) . 1_455 no
F2 C85 3.329(4) . 1_455 no
F2 C94 3.296(5) . 1_455 no
F2 C35 2.904(6) . . no
F3 C58 3.261(5) . 1_544 no
F3 F4 3.126(3) . 1_544 no
F3 C53 2.869(6) . . no
F3 C31 3.324(6) . 1_545 no
F3 N8 2.732(5) . . no
F4 C71 2.819(6) . . no
F4 N11 2.729(6) . . no
F5 N14 2.737(4) . . no
F5 C89 2.871(6) . . no
F6 N17 2.736(4) . . no
F6 C107 2.872(6) . . no
F1 H17A 2.3300 . . no
F2 H35B 2.5100 . . no
F2 H94 2.6900 . 1_455 no
F2 H73 2.8500 . 1_455 no
F2 H85A 2.6500 . 1_455 no
F3 H31C 2.7000 . 1_545 no
F3 H53B 2.4200 . . no
F3 H58 2.6300 . 1_544 no
F4 H71A 2.4800 . . no
F4 H71B 2.8100 . . no
F4 H13A 2.5200 . 1_655 no
F4 H1 2.6000 . 1_655 no
F5 H89B 2.3600 . . no
F6 H10L 2.4200 . . no
F6 H67A 2.7600 . 1_654 no
O1 C49 3.257(6) . 1_366 no
O1 C41 3.287(5) . 1_466 no
O2 C53 3.397(5) . 1_466 no
O2 C52 3.188(5) . 1_466 no
O2 C86 3.336(6) . 1_465 no
O2 O3 2.547(4) . . no
O3 O2 2.547(4) . . no
O3 O47 2.865(5) . 1_465 no
O4 N2 2.800(5) . . no
O4 N1 2.817(4) . . no
O4 C15 3.064(5) . . no
O4 C14 2.807(5) . . no
O5A C59 3.242(14) . 1_554 no
O5A C67 3.053(14) . 1_654 no
O5B C67 3.296(18) . 1_654 no
O5B C71 3.399(11) . 1_554 no
O5B C60 3.385(15) . 1_554 no
O6A O7 2.778(17) . . no
O6A C104 3.23(2) . . no
O6A C60 3.313(15) . 1_554 no
O6A C61 3.167(17) . 1_554 no
O6B C104 3.248(19) . . no
O6B O7 2.288(15) . . no
O6B C61 3.311(18) . 1_554 no
O6B O43 2.47(2) . . no
O6B O44 3.236(19) . . no
O7 C66 3.274(5) . 1_554 no
O7 O6A 2.778(17) . . no
O7 O43 2.761(8) . . no
O7 O6B 2.288(15) . . no
O8 N5 2.760(4) . . no
O8 C32 2.796(5) . . no
O8 C33 3.079(5) . . no
O8 N4 2.830(5) . . no
O9 C13 3.228(6) . 1_744 no
O9 C16 3.293(5) . 1_644 no
O10 O37 2.988(5) . 1_644 no
O10 O11 2.500(4) . . no
O10 C68 3.322(6) . 1_644 no
O11 O10 2.500(4) . . no
O11 C12 3.222(5) . 1_644 no
O11 C65 3.343(6) . 1_644 no
O12 C50 2.790(5) . . no
O12 N7 2.833(5) . . no
O12 N8 2.779(5) . . no
O12 C51 3.076(5) . . no
O14 O15 2.576(4) . . no
O14 C50 3.306(6) . 1_466 no
O15 O14 2.576(4) . . no
O16 C69 3.263(5) . . no
O16 N11 2.768(5) . . no
O16 C68 2.885(5) . . no
O16 N10 2.829(5) . . no
O18 O19 2.569(4) . . no
O18 C106 3.294(5) . . no
O19 O18 2.569(4) . . no
O19 O40 2.818(4) . . no
O19 C101 3.329(5) . . no
O20 C86 2.759(5) . . no
O20 N14 2.798(4) . . no
O20 N13 2.819(4) . . no
O20 C87 2.992(5) . . no
O21 C88 3.319(5) . . no
O21 C85 3.378(6) . 1_455 no
O21 C89 3.304(5) . . no
O22 O23 2.567(4) . . no
O22 C32 3.283(6) . . no
O22 C88 3.372(5) . . no
O23 C26 3.391(5) . . no
O23 O22 2.567(4) . . no
O23 C83 3.380(5) . . no
O24 N16 2.794(4) . . no
O24 C104 2.802(5) . . no
O24 N17 2.810(4) . . no
O24 C105 3.075(5) . . no
O25 C70 3.128(5) . . no
O25 C72 3.404(6) . . no
O25 C71 3.364(5) . . no
O25 N12 2.695(5) . . no
O25 O28 2.693(4) . . no
O26 O27 2.680(4) . . no
O26 C11 3.379(6) . 1_655 no
O27 O26 2.680(4) . . no
O27 O39 2.758(4) . . no
O28 C68 3.398(5) . . no
O28 O38 2.798(4) . . no
O28 N12 2.853(5) . . no
O28 C69 2.988(5) . . no
O28 O25 2.693(4) . . no
O28 C72 3.342(6) . . no
O29 C18 3.256(6) . . no
O29 N3 2.707(4) . . no
O29 O40 2.698(4) . 1_565 no
O29 C16 3.233(5) . . no
O29 O32 2.697(5) . . no
O30 O31 2.689(4) . . no
O30 N9 2.858(4) . 1_565 no
O30 C54 3.382(6) . 1_565 no
O30 C50 3.398(5) . 1_565 no
O30 C51 3.030(5) . 1_565 no
O30 O46 2.852(4) . . no
O31 O42 2.746(4) . . no
O31 C53 3.339(5) . 1_565 no
O31 O30 2.689(4) . . no
O31 C52 3.119(5) . 1_565 no
O31 N9 2.741(5) . 1_565 no
O32 C15 3.078(5) . . no
O32 C18 3.239(6) . . no
O32 N3 2.901(4) . . no
O32 O29 2.697(5) . . no
O32 O41 2.714(4) . . no
O33 O43 2.683(8) . . no
O33 C107 3.397(5) . 1_455 no
O33 C106 3.152(5) . 1_455 no
O33 N18 2.727(5) . 1_455 no
O33 O36 2.705(4) . . no
O34 O44 2.730(4) . . no
O34 O35 2.690(5) . . no
O35 O34 2.690(5) . . no
O36 C105 3.069(5) . 1_455 no
O36 O33 2.705(4) . . no
O36 C108 3.232(5) . 1_455 no
O36 N18 2.876(4) . 1_455 no
O37 O26 2.700(4) . 1_455 no
O37 O10 2.988(5) . 1_466 no
O37 O38 2.884(5) . . no
O38 O39 3.066(5) . . no
O38 O37 2.884(5) . . no
O38 O28 2.798(4) . . no
O39 C29 3.150(5) . . no
O39 C18 3.279(6) . . no
O39 O38 3.066(5) . . no
O39 C30 3.151(5) . . no
O39 O27 2.758(4) . . no
O40 O29 2.698(4) . 1_545 no
O40 O19 2.818(4) . . no
O40 C76 3.376(5) . . no
O41 O46 2.818(5) . 1_455 no
O41 O32 2.714(4) . . no
O41 C36 3.412(5) . . no
O41 O42 2.904(4) . . no
O42 O31 2.746(4) . . no
O42 O41 2.904(4) . . no
O42 O15 2.820(5) . 1_554 no
O43 O44 2.664(8) . . no
O43 O7 2.761(8) . . no
O43 O6B 2.47(2) . . no
O43 O33 2.683(8) . . no
O43 C54 2.996(9) . . no
O44 O6B 3.236(19) . . no
O44 O34 2.730(4) . . no
O44 O43 2.664(8) . . no
O44 O45 2.891(5) . . no
O45 C47 3.328(6) . . no
O45 O44 2.891(5) . . no
O46 O30 2.852(4) . . no
O47 C84 3.252(5) . . no
O47 C72 3.418(6) . . no
O1 H49A 2.3500 . 1_366 no
O1 H53B 2.5400 . 1_466 no
O1 H1 2.4500 . . no
O2 H86B 2.7400 . 1_465 no
O2 H52A 2.3800 . 1_466 no
O3 H86A 2.8600 . 1_465 no
O3 H2 1.7700 . . no
O3 H47B 2.4900 . 1_466 no
O3 H4 2.5600 . . no
O4 H14B 2.3800 . . no
O4 H15A 2.4600 . . no
O5A H67C 2.7500 . 1_654 no
O5A H67A 2.6300 . 1_654 no
O5A H71A 2.5800 . 1_554 no
O5A H19A 2.2900 . . no
O5B H67A 2.9100 . 1_654 no
O5B H19A 2.7300 . . no
O5B H71A 2.6200 . 1_554 no
O6A H10G 2.6300 . . no
O6B H10G 2.4600 . . no
O7 H6A 1.9800 . . no
O7 H66 2.4800 . 1_554 no
O7 H22 2.5400 . . no
O7 H6B 1.5800 . . no
O7 H10E 2.6800 . . no
O8 H33B 2.4900 . . no
O8 H32A 2.3700 . . no
O9 H13C 2.7700 . 1_744 no
O9 H37 2.5100 . . no
O9 H16B 2.5000 . 1_644 no
O9 H13A 2.9000 . 1_744 no
O10 H68B 2.5400 . 1_644 no
O11 H12 2.3700 . 1_644 no
O11 H10 1.7100 . . no
O11 H40 2.5400 . . no
O11 H65B 2.4500 . 1_644 no
O12 H51B 2.4900 . . no
O12 H50A 2.3500 . . no
O13 H55 2.4400 . . no
O14 H50A 2.6000 . 1_466 no
O15 H58 2.5400 . . no
O15 H14 1.8000 . . no
O16 H68B 2.4400 . . no
O16 H69A 2.7000 . . no
O17 H73 2.4700 . . no
O17 H10L 2.7600 . . no
O18 H10K 2.4900 . . no
O19 H10A 2.3900 . . no
O19 H76 2.5900 . . no
O19 H18 1.8000 . . no
O20 H86A 2.3300 . . no
O20 H87B 2.3800 . . no
O21 H85B 2.4000 . 1_455 no
O21 H73 2.7200 . 1_455 no
O21 H88A 2.7500 . . no
O21 H89B 2.6000 . . no
O21 H91 2.4600 . . no
O22 H88A 2.4100 . . no
O22 H32A 2.6000 . . no
O23 H30 2.6600 . . no
O23 H22O 1.8400 . . no
O23 H94 2.5700 . . no
O23 H83B 2.4300 . . no
O24 H10H 2.4700 . . no
O24 H10E 2.7200 . . no
O24 H10G 2.3600 . . no
O25 H71B 2.7300 . . no
O25 H12N 1.74(5) . . no
O26 H11A 2.4300 . 1_655 no
O27 H18B 2.6900 . . no
O28 H69B 2.5100 . . no
O28 H68A 2.8400 . . no
O28 H12N 2.15(5) . . no
O28 H83A 2.4700 . . no
O28 H72B 2.8900 . . no
O29 H3N 1.76(5) . . no
O30 H9N 2.11(4) . 1_565 no
O30 H51A 2.5900 . 1_565 no
O30 H50B 2.8100 . 1_565 no
O31 H53A 2.6800 . 1_565 no
O31 H9N 1.80(4) . 1_565 no
O31 H52B 2.8900 . 1_565 no
O32 H3N 2.31(5) . . no
O32 H15B 2.5100 . . no
O32 H18C 2.7100 . . no
O33 H10M 2.7600 . 1_455 no
O33 H18N 1.90(5) . 1_455 no
O34 H65A 2.6500 . 1_554 no
O36 H10I 2.5400 . 1_455 no
O36 H18N 2.40(5) . 1_455 no
O36 H10P 2.7500 . 1_455 no
O37 H18A 2.6500 . . no
O37 H15A 2.7300 . . no
O37 H90C 2.8600 . . no
O37 H33A 2.8700 . . no
O38 H18A 2.8900 . . no
O38 H87B 2.8800 . . no
O38 H90C 2.8800 . . no
O39 H30 2.4400 . . no
O39 H29A 2.7200 . . no
O39 H18C 2.6700 . . no
O40 H76 2.4500 . . no
O40 H102 2.8000 . . no
O40 H10A 2.9000 . . no
O41 H33B 2.7600 . . no
O41 H36C 2.5100 . . no
O41 H34B 2.8500 . . no
O42 H14 2.7900 . 1_554 no
O43 H54B 2.8800 . . no
O43 H6B 1.9900 . . no
O43 H54A 2.8600 . . no
O43 H54C 2.7400 . . no
O43 H66 2.7500 . 1_554 no
O43 H6A 2.6500 . . no
O43 H10E 2.6000 . . no
O44 H54A 2.6500 . . no
O44 H69A 2.5500 . 1_554 no
O44 H72C 2.7000 . 1_554 no
O45 H51B 2.6200 . . no
O45 H10I 2.8300 . . no
O45 H54A 2.7500 . . no
O45 H72C 2.7300 . 1_554 no
O46 H51A 2.6600 . 1_565 no
O47 H84 2.2900 . . no
N1 C39 3.437(5) . 1_466 no
N1 O4 2.817(4) . . no
N2 F1 2.735(5) . . no
N2 N3 2.880(5) . . no
N2 O4 2.800(5) . . no
N3 N2 2.880(5) . . no
N3 O32 2.901(4) . . no
N3 O29 2.707(4) . . no
N4 O8 2.830(5) . . no
N5 O8 2.760(4) . . no
N5 F2 2.736(5) . . no
N5 N6 2.855(5) . . no
N6 N5 2.855(5) . . no
N6 O26 2.978(4) . 1_455 no
N6 O27 2.684(4) . 1_455 no
N7 O12 2.833(5) . . no
N8 N9 2.874(5) . . no
N8 F3 2.732(5) . . no
N8 O12 2.779(5) . . no
N9 O31 2.741(5) . 1_545 no
N9 O30 2.858(4) . 1_545 no
N9 N8 2.874(5) . . no
N10 O16 2.829(5) . . no
N11 N12 2.844(6) . . no
N11 O16 2.768(5) . . no
N11 F4 2.729(6) . . no
N12 N11 2.844(6) . . no
N12 O25 2.695(5) . . no
N12 O28 2.853(5) . . no
N13 O20 2.819(4) . . no
N14 F5 2.737(4) . . no
N14 O20 2.798(4) . . no
N14 N15 2.889(5) . . no
N15 N14 2.889(5) . . no
N16 O24 2.794(4) . . no
N17 O24 2.810(4) . . no
N17 N18 2.855(5) . . no
N17 F6 2.736(4) . . no
N18 N17 2.855(5) . . no
C1 C45 3.504(6) . 1_466 no
C1 C40 3.469(5) . 1_466 no
C2 C45 3.512(6) . 1_466 no
C3 C78 3.568(6) . 1_465 no
C3 C77 3.538(6) . 1_465 no
C4 C80 3.486(6) . 1_465 no
C4 C81 3.523(5) . 1_465 no
C5 C74 3.511(5) . 1_465 no
C5 C75 3.506(5) . 1_465 no
C6 C75 3.513(6) . 1_465 no
C7 C46 3.493(7) . 1_466 no
C8 C39 3.551(6) . 1_466 no
C8 C38 3.550(6) . 1_466 no
C9 C76 3.577(6) . 1_465 no
C9 C81 3.553(5) . 1_465 no
C10 C41 3.441(6) . 1_466 no
C10 C42 3.488(5) . 1_466 no
C11 O40 3.273(5) . 1_465 no
C11 O26 3.379(6) . 1_455 no
C12 O11 3.222(5) . 1_466 no
C13 O9 3.228(6) . 1_366 no
C14 O4 2.807(5) . . no
C14 O18 3.249(5) . 1_465 no
C15 O4 3.064(5) . . no
C15 O32 3.078(5) . . no
C16 O9 3.293(5) . 1_466 no
C16 O40 3.274(5) . 1_565 no
C16 O29 3.233(5) . . no
C17 F1 2.833(6) . . no
C18 O29 3.256(6) . . no
C18 O39 3.279(6) . . no
C18 O32 3.239(6) . . no
C19 C94 3.199(6) . . no
C19 C95 3.457(7) . . no
C20 C62 3.592(7) . 1_554 no
C20 C95 3.509(7) . . no
C20 C94 3.532(7) . . no
C20 C63 3.488(7) . 1_554 no
C21 C98 3.505(7) . . no
C21 C55 3.519(7) . 1_554 no
C22 F6 3.304(6) . 1_455 no
C23 C64 3.574(6) . 1_554 no
C23 O13 3.247(6) . 1_554 no
C24 C64 3.533(5) . 1_554 no
C26 O23 3.391(5) . . no
C26 C93 3.331(6) . . no
C27 C55 3.534(6) . 1_554 no
C27 C56 3.448(6) . 1_554 no
C27 C93 3.571(6) . . no
C28A C95 3.547(17) . . no
C28A C60 3.444(16) . 1_554 no
C28A C61 3.537(18) . 1_554 no
C28A C96 3.510(19) . . no
C28A C59 3.464(18) . 1_554 no
C28B C96 3.37(2) . . no
C28B C61 3.448(17) . 1_554 no
C28B C62 3.58(2) . 1_554 no
C28B C60 3.582(17) . 1_554 no
C28B C104 3.52(3) . . no
C29 O39 3.150(5) . . no
C30 O39 3.151(5) . . no
C31 F3 3.324(6) . 1_565 no
C31 O13 3.217(7) . 1_654 no
C32 O22 3.283(6) . . no
C32 O8 2.796(5) . . no
C33 O8 3.079(5) . . no
C33 O26 3.055(5) . 1_455 no
C34 O27 3.208(5) . 1_455 no
C35 C85 3.597(6) . 1_455 no
C35 F2 2.904(6) . . no
C35 O27 3.391(5) . 1_455 no
C36 O46 3.412(5) . 1_455 no
C36 O41 3.412(5) . . no
C36 O27 3.355(5) . 1_455 no
C36 O26 3.412(5) . 1_455 no
C37 C58 3.430(6) . 1_644 no
C38 C8 3.550(6) . 1_644 no
C38 C63 3.566(5) . 1_644 no
C39 C63 3.580(5) . 1_644 no
C39 N1 3.437(5) . 1_644 no
C39 C62 3.354(6) . 1_644 no
C39 C8 3.551(6) . 1_644 no
C40 C55 3.403(6) . 1_644 no
C40 C56 3.542(6) . 1_644 no
C40 F4 3.174(5) . 1_544 no
C40 C1 3.469(5) . 1_644 no
C41 C10 3.441(6) . 1_644 no
C41 O1 3.287(5) . 1_644 no
C41 C64 3.544(6) . 1_644 no
C42 C10 3.488(5) . 1_644 no
C42 C64 3.482(6) . 1_644 no
C44 C57 3.366(6) . 1_644 no
C45 C56 3.557(5) . 1_644 no
C45 C2 3.512(6) . 1_644 no
C45 C57 3.558(5) . 1_644 no
C45 C1 3.504(6) . 1_644 no
C46 C7 3.493(7) . 1_644 no
C46 C60 3.530(7) . 1_644 no
C47 O45 3.328(6) . . no
C49 O1 3.257(6) . 1_744 no
C50 O12 2.790(5) . . no
C50 O14 3.306(6) . 1_644 no
C50 O30 3.398(5) . 1_545 no
C51 O30 3.030(5) . 1_545 no
C51 O12 3.076(5) . . no
C52 O31 3.119(5) . 1_545 no
C52 O2 3.188(5) . 1_644 no
C53 O31 3.339(5) . 1_545 no
C53 F3 2.869(6) . . no
C53 O2 3.397(5) . 1_644 no
C54 O30 3.382(6) . 1_545 no
C54 O43 2.996(9) . . no
C55 C40 3.403(6) . 1_466 no
C56 C40 3.542(6) . 1_466 no
C56 C45 3.557(5) . 1_466 no
C57 C45 3.558(5) . 1_466 no
C57 C44 3.366(6) . 1_466 no
C58 C37 3.430(6) . 1_466 no
C60 C46 3.530(7) . 1_466 no
C62 C39 3.354(6) . 1_466 no
C63 C38 3.566(5) . 1_466 no
C63 C39 3.580(5) . 1_466 no
C64 C41 3.544(6) . 1_466 no
C64 C42 3.482(6) . 1_466 no
C65 O11 3.343(6) . 1_466 no
C68 O16 2.885(5) . . no
C68 O10 3.322(6) . 1_466 no
C68 O28 3.398(5) . . no
C69 O16 3.263(5) . . no
C69 O28 2.988(5) . . no
C70 O25 3.128(5) . . no
C71 F4 2.819(6) . . no
C71 O25 3.364(5) . . no
C72 O25 3.404(6) . . no
C72 O47 3.418(6) . . no
C72 O28 3.342(6) . . no
C76 O40 3.376(5) . . no
C76 C91 3.559(5) . . no
C78 C100 3.559(5) . . no
C80 C93 3.586(5) . . no
C82 C95 3.548(6) . . no
C83 O23 3.380(5) . . no
C84 O47 3.252(5) . . no
C86 O20 2.759(5) . . no
C87 O20 2.992(5) . . no
C88 O21 3.319(5) . . no
C88 O22 3.372(5) . . no
C89 F5 2.871(6) . . no
C89 O21 3.304(5) . . no
C90 O25 3.385(6) . 1_455 no
C91 C76 3.559(5) . . no
C91 O17 3.411(5) . 1_455 no
C93 C27 3.571(6) . . no
C93 C80 3.586(5) . . no
C93 C26 3.331(6) . . no
C94 C20 3.532(7) . . no
C94 C19 3.199(6) . . no
C95 C19 3.457(7) . . no
C95 C82 3.548(6) . . no
C95 C20 3.509(7) . . no
C95 C28A 3.547(17) . . no
C96 C28B 3.37(2) . . no
C96 C28A 3.510(19) . . no
C98 C21 3.505(7) . . no
C100 C78 3.559(5) . . no
C1 H13C 2.8800 . . no
C1 H13A 2.7400 . . no
C101 O19 3.329(5) . . no
C101 O30 3.326(5) . 1_545 no
C103 C106 3.512(6) . 1_455 no
C103 O17 3.338(5) . 1_455 no
C3 H2 2.3100 . . no
C104 O6B 3.248(19) . . no
C104 O24 2.802(5) . . no
C104 O6A 3.23(2) . . no
C104 C28B 3.52(3) . . no
C105 O24 3.075(5) . . no
C5 H17A 2.7100 . . no
C106 O18 3.294(5) . . no
C107 F6 2.872(6) . . no
C7 H14B 2.7400 . . no
C8 H11B 2.9200 . . no
C10 H53B 3.0000 . 1_466 no
C10 H49A 2.9400 . 1_366 no
C11 H36A 2.9200 . . no
C13 H1 2.5200 . . no
C13 H16A 3.0800 . 1_455 no
C13 H71B 3.0500 . 1_455 no
C14 H18 2.9700 . 1_465 no
C16 H13C 2.9400 . 1_655 no
C19 H31A 2.6900 . . no
C19 H31C 2.9400 . . no
C21 H6A 2.3400 . . no
C21 H6B 2.3100 . . no
C23 H35B 2.7700 . . no
C25 H32A 2.7400 . . no
C25 H30 3.0200 . . no
C26 H29B 2.9000 . . no
C28B H10G 2.9700 . . no
C31 H53A 2.9900 . 1_565 no
C31 H19A 2.5200 . . no
C35 H85A 2.9900 . 1_455 no
C37 H49C 2.9000 . . no
C37 H49A 2.7100 . . no
C39 H10 2.2500 . . no
C41 H53B 2.7200 . . no
C43 H50A 2.7400 . . no
C44 H47B 2.8700 . . no
C49 H37 2.5200 . . no
C49 H89A 2.7700 . 1_654 no
C53 H31C 3.0500 . 1_545 no
C55 H67A 2.7300 . . no
C55 H67C 2.9600 . . no
C57 H14 2.3200 . . no
C59 H71A 2.7300 . . no
C61 H68B 2.7800 . . no
C62 H65B 2.9500 . . no
C67 H71A 3.0800 . 1_455 no
C67 H55 2.5500 . . no
C69 H87A 3.0300 . . no
C73 H85A 2.8300 . . no
C73 H85B 2.7400 . . no
C75 H18 2.3300 . . no
C77 H89B 2.7200 . . no
C79 H84 3.0200 . . no
C79 H86A 2.7300 . . no
C80 H83B 2.8600 . . no
C85 H73 2.4700 . . no
C91 H10C 2.9500 . . no
C93 H22O 2.3500 . . no
C95 H10L 2.7100 . . no
C97 H10G 2.7200 . . no
C98 H10A 2.8300 . . no
C100 H88A 2.9200 . . no
C103 H10J 2.7700 . 1_455 no
C109 H12N 2.55(5) . . no
C109 H11A 2.8500 . 1_655 no
C110 H12N 2.72(5) . . no
C110 H83A 3.0300 . . no
C111 H9N 2.70(4) . 1_565 no
C111 H3N 2.63(5) . . no
C112 H9N 2.58(4) . 1_565 no
C112 H3N 2.86(5) . . no
C113 H18N 2.79(5) . 1_455 no
C113 H65A 2.9200 . 1_554 no
C114 H18N 2.98(5) . 1_455 no
H1 F4 2.6000 . 1_455 no
H1 H13A 2.1100 . . no
H1 H13C 2.5800 . . no
H1 C13 2.5200 . . no
H1 O1 2.4500 . . no
H2 O3 1.7700 . . no
H2 C3 2.3100 . . no
H2 C86 3.0700 . 1_465 no
H3N H14A 2.5400 . . no
H3N H17B 2.5100 . . no
H3N O32 2.31(5) . . no
H3N O29 1.76(5) . . no
H3N C111 2.63(5) . . no
H3N C112 2.86(5) . . no
H4 O47 2.5500 . 1_465 no
H4 O3 2.5600 . . no
H6A O43 2.6500 . . no
H6A C21 2.3400 . . no
H6A O7 1.9800 . . no
H6B O7 1.5800 . . no
H6B O43 1.9900 . . no
H6B C21 2.3100 . . no
H6N C109 2.97(4) . 1_455 no
H6N O27 1.77(4) . 1_455 no
H6N H35A 2.4000 . . no
H6N C110 2.70(4) . 1_455 no
H6N O26 2.43(4) . 1_455 no
H6N H32B 2.4500 . . no
H9N O31 1.80(4) . 1_545 no
H9N O30 2.11(4) . 1_545 no
H9N C112 2.58(4) . 1_545 no
H9N C111 2.70(4) . 1_545 no
H9N H50B 2.4500 . . no
H9N H53A 2.4800 . . no
H10 O11 1.7100 . . no
H10 C39 2.2500 . . no
H10A O40 2.9000 . . no
H10A O19 2.3900 . . no
H10A C98 2.8300 . . no
H10B O29 2.9000 . 1_545 no
H10B H10D 2.5200 . . no
H10B H54B 2.5900 . . no
H10B O30 2.3600 . 1_545 no
H10B C111 2.7500 . 1_545 no
H10C O17 2.3800 . 1_455 no
H10C C91 2.9500 . . no
H10D H10B 2.5200 . . no
H10D H10J 2.2800 . 1_455 no
H10D C106 3.0900 . 1_455 no
H10E O43 2.6000 . . no
H10E O7 2.6800 . . no
H10E O24 2.7200 . . no
H10F H18N 2.4800 . . no
H10G O6B 2.4600 . . no
H10G C97 2.7200 . . no
H10G O24 2.3600 . . no
H10G C28B 2.9700 . . no
H10G O6A 2.6300 . . no
H10H O24 2.4700 . . no
H10H H10K 2.5200 . . no
H10H H51A 2.5900 . . no
H10H H10N 2.4900 . . no
H10I H10P 2.4300 . . no
H10I O45 2.8300 . . no
H10J H10O 2.4600 . . no
H10K O18 2.4900 . . no
H10K H10N 2.4800 . . no
H10K H10H 2.5200 . . no
H10L O17 2.7600 . . no
H10L F6 2.4200 . . no
H10L C95 2.7100 . . no
H10M H18N 2.4100 . . no
H10M H67A 2.5200 . 1_654 no
H10M C67 2.9200 . 1_654 no
H10N H10H 2.4900 . . no
H10N H10K 2.4800 . . no
H10O H10J 2.4600 . . no
H10P H47A 2.4300 . . no
H10P H10I 2.4300 . . no
H11A C109 2.8500 . 1_455 no
H11A H36A 2.3800 . . no
H11A O26 2.4300 . 1_455 no
H11A H13B 2.4100 . . no
H11B O40 2.2900 . 1_465 no
H11B H13C 2.5000 . . no
H11B C8 2.9200 . . no
H12 O11 2.3700 . 1_466 no
H12N C110 2.72(5) . . no
H12N O25 1.74(5) . . no
H12N H71B 2.5600 . . no
H12N H68A 2.5400 . . no
H12N C109 2.55(5) . . no
H12N O28 2.15(5) . . no
H13A O9 2.9000 . 1_366 no
H13A H71B 2.5100 . 1_455 no
H13A F4 2.5200 . 1_455 no
H13A H1 2.1100 . . no
H13A C1 2.7400 . . no
H13B H11A 2.4100 . . no
H13B H68A 2.5700 . 1_455 no
H13C H11B 2.5000 . . no
H13C H1 2.5800 . . no
H13C O9 2.7700 . 1_366 no
H13C C1 2.8800 . . no
H13C H16A 2.3800 . 1_455 no
H13C C16 2.9400 . 1_455 no
H14 C57 2.3200 . . no
H14 O15 1.8000 . . no
H14A H3N 2.5400 . . no
H14A O18 2.5700 . 1_465 no
H14A H17B 2.5200 . . no
H14A H18 2.4800 . 1_465 no
H14B C7 2.7400 . . no
H14B O4 2.3800 . . no
H14B O19 2.7800 . 1_465 no
H15A O4 2.4600 . . no
H15A H18A 2.4500 . . no
H15A O37 2.7300 . . no
H15A H16B 2.5500 . . no
H15B H18C 2.4900 . . no
H15B O32 2.5100 . . no
H15N H86B 2.5900 . . no
H16A C13 3.0800 . 1_655 no
H16A H18B 2.4300 . . no
H16A O40 2.4700 . 1_565 no
H16A H13C 2.3800 . 1_655 no
H16B O9 2.5000 . 1_466 no
H16B H15A 2.5500 . . no
H16B H18A 2.4800 . . no
H17A C5 2.7100 . . no
H17A F1 2.3300 . . no
H17B H3N 2.5100 . . no
H17B H14A 2.5200 . . no
H18 C75 2.3300 . . no
H18 O19 1.8000 . . no
H18A O38 2.8900 . . no
H18A H16B 2.4800 . . no
H18A O37 2.6500 . . no
H18A H15A 2.4500 . . no
H18B O27 2.6900 . . no
H18B H16A 2.4300 . . no
H18C O32 2.7100 . . no
H18C H15B 2.4900 . . no
H18C O39 2.6700 . . no
H18N H10F 2.4800 . . no
H18N H10M 2.4100 . . no
H19A H31A 2.0900 . . no
H19A O5A 2.2900 . . no
H19A H31C 2.5700 . . no
H19A O5B 2.7300 . . no
H19A C31 2.5200 . . no
H22 F6 2.6900 . 1_455 no
H22 O7 2.5400 . . no
H22O C93 2.3500 . . no
H22O H83B 2.4100 . . no
H22O O23 1.8400 . . no
H29A H31B 2.4300 . . no
H29A O39 2.7200 . . no
H29B O15 2.8400 . 1_554 no
H29B C26 2.9000 . . no
H29B H31C 2.4900 . . no
H30 C25 3.0200 . . no
H30 O39 2.4400 . . no
H30 O23 2.6600 . . no
H31A C19 2.6900 . . no
H31A H19A 2.0900 . . no
H31A O13 2.3900 . 1_654 no
H31B H29A 2.4300 . . no
H31C F3 2.7000 . 1_565 no
H31C H53A 2.3000 . 1_565 no
H31C C53 3.0500 . 1_565 no
H31C H19A 2.5700 . . no
H31C H29B 2.4900 . . no
H31C C19 2.9400 . . no
H32A C25 2.7400 . . no
H32A O8 2.3700 . . no
H32A O22 2.6000 . . no
H32B H85C 2.5000 . 1_455 no
H32B H6N 2.4500 . . no
H32B O26 2.9000 . 1_455 no
H32B C85 3.0800 . 1_455 no
H33A O26 2.5400 . 1_455 no
H33A O37 2.8700 . . no
H33A H36A 2.4900 . . no
H33B H34B 2.4700 . . no
H33B O41 2.7600 . . no
H33B H36C 2.5400 . . no
H33B O8 2.4900 . . no
H34A H36B 2.4100 . . no
H34B O14 2.8400 . 1_554 no
H34B O41 2.8500 . . no
H34B H33B 2.4700 . . no
H34B H36C 2.5700 . . no
H35A H85A 2.2400 . 1_455 no
H35A C85 2.8600 . 1_455 no
H35A O27 2.7400 . 1_455 no
H35A H6N 2.4000 . . no
H35A O39 2.9000 . 1_455 no
H35B O13 2.5400 . 1_554 no
H35B C23 2.7700 . . no
H35B F2 2.5100 . . no
H36A C11 2.9200 . . no
H36A O26 2.9100 . 1_455 no
H36A H33A 2.4900 . . no
H36A H11A 2.3800 . . no
H36B H34A 2.4100 . . no
H36C H34B 2.5700 . . no
H36C H33B 2.5400 . . no
H36C O46 2.6200 . 1_455 no
H36C O41 2.5100 . . no
H37 C49 2.5200 . . no
H37 O9 2.5100 . . no
H37 H49C 2.5900 . . no
H37 H49A 2.0900 . . no
H40 F4 2.5200 . 1_544 no
H40 O11 2.5400 . . no
H47A H10P 2.4300 . . no
H47A H49B 2.3900 . . no
H47B C44 2.8700 . . no
H47B H49C 2.4800 . . no
H47B O3 2.4900 . 1_644 no
H49A C10 2.9400 . 1_744 no
H49A H37 2.0900 . . no
H49A C37 2.7100 . . no
H49A O1 2.3500 . 1_744 no
H49B H89A 2.5600 . 1_654 no
H49B H47A 2.3900 . . no
H49C C37 2.9000 . . no
H49C H89A 2.4400 . 1_654 no
H49C H47B 2.4800 . . no
H49C H37 2.5900 . . no
H50A C43 2.7400 . . no
H50A O12 2.3500 . . no
H50A O14 2.6000 . 1_644 no
H50B H53A 2.5600 . . no
H50B O30 2.8100 . 1_545 no
H50B H9N 2.4500 . . no
H51A O30 2.5900 . 1_545 no
H51A H54B 2.4500 . . no
H51A H10H 2.5900 . . no
H51B O45 2.6200 . . no
H51B H52A 2.5000 . . no
H51B O12 2.4900 . . no
H51B H54A 2.5200 . . no
H52A H54A 2.4900 . . no
H52A O2 2.3800 . 1_644 no
H52A H51B 2.5000 . . no
H52B H54C 2.4700 . . no
H52B O31 2.8900 . 1_545 no
H53A H31C 2.3000 . 1_545 no
H53A H50B 2.5600 . . no
H53A C31 2.9900 . 1_545 no
H53A O31 2.6800 . 1_545 no
H53A H9N 2.4800 . . no
H53B O1 2.5400 . 1_644 no
H53B C10 3.0000 . 1_644 no
H53B C41 2.7200 . . no
H53B F3 2.4200 . . no
H54A O43 2.8600 . . no
H54A H52A 2.4900 . . no
H54A H51B 2.5200 . . no
H54A O45 2.7500 . . no
H54A O44 2.6500 . . no
H54B H10B 2.5900 . . no
H54B H51A 2.4500 . . no
H54B O43 2.8800 . . no
H54C H52B 2.4700 . . no
H54C O43 2.7400 . . no
H55 C67 2.5500 . . no
H55 H67A 2.1000 . . no
H55 O13 2.4400 . . no
H58 O15 2.5400 . . no
H65A H67B 2.4200 . . no
H65B O11 2.4500 . 1_466 no
H65B H67C 2.4900 . . no
H65B C62 2.9500 . . no
H67A C55 2.7300 . . no
H67A H55 2.1000 . . no
H67B H65A 2.4200 . . no
H67C C55 2.9600 . . no
H67C H65B 2.4900 . . no
H67C H71A 2.3700 . 1_455 no
H68A H13B 2.5700 . 1_655 no
H68A O28 2.8400 . . no
H68A H12N 2.5400 . . no
H68B O16 2.4400 . . no
H68B O10 2.5400 . 1_466 no
H68B C61 2.7800 . . no
H69A H70B 2.4800 . . no
H69A O16 2.7000 . . no
H69A H87A 2.5800 . . no
H69A H72C 2.4700 . . no
H69B O28 2.5100 . . no
H69B H87A 2.6000 . . no
H69B H72B 2.4500 . . no
H70A H72A 2.4300 . . no
H70B H69A 2.4800 . . no
H70B H72C 2.5000 . . no
H71A C59 2.7300 . . no
H71A F4 2.4800 . . no
H71B H13A 2.5100 . 1_655 no
H71B O25 2.7300 . . no
H71B C13 3.0500 . 1_655 no
H71B F4 2.8100 . . no
H71B H12N 2.5600 . . no
H72A H70A 2.4300 . . no
H72B H69B 2.4500 . . no
H72B O28 2.8900 . . no
H72B H83A 2.4900 . . no
H72C H69A 2.4700 . . no
H72C H70B 2.5000 . . no
H73 C85 2.4700 . . no
H73 H85A 2.4500 . . no
H73 O17 2.4700 . . no
H73 H85B 2.1200 . . no
H76 O40 2.4500 . . no
H76 O19 2.5900 . . no
H83A H72B 2.4900 . . no
H83A C110 3.0300 . . no
H83A O28 2.4700 . . no
H83A H85C 2.3900 . . no
H83B H85A 2.5600 . . no
H83B O23 2.4300 . . no
H83B H22O 2.4100 . . no
H83B C80 2.8600 . . no
H84 O47 2.2900 . . no
H84 C79 3.0200 . . no
H85A H83B 2.5600 . . no
H85A H73 2.4500 . . no
H85A C73 2.8300 . . no
H85B C73 2.7400 . . no
H85B H73 2.1200 . . no
H85C H83A 2.3900 . . no
H86A C79 2.7300 . . no
H86A O20 2.3300 . . no
H86B H15N 2.5900 . . no
H86B H89A 2.5300 . . no
H87A H69B 2.6000 . . no
H87A H69A 2.5800 . . no
H87A H90A 2.4200 . . no
H87A C69 3.0300 . . no
H87B H88A 2.5500 . . no
H87B H90C 2.5400 . . no
H87B O20 2.3800 . . no
H87B O38 2.8800 . . no
H88A O21 2.7500 . . no
H88A C100 2.9200 . . no
H88A O22 2.4100 . . no
H88A H90C 2.4300 . . no
H88A H87B 2.5500 . . no
H88B H84 2.6000 . 1_455 no
H88B H90B 2.5000 . . no
H89A H86B 2.5300 . . no
H89B C77 2.7200 . . no
H89B O21 2.6000 . . no
H89B F5 2.3600 . . no
H90A H87A 2.4200 . . no
H90B C109 3.0700 . 1_455 no
H90B O25 2.6600 . 1_455 no
H90B H88B 2.5000 . . no
H90C H87B 2.5400 . . no
H90C H88A 2.4300 . . no
H90C O37 2.8600 . . no
H90C O38 2.8800 . . no
H91 H102 2.3800 . . no
H91 O21 2.4600 . . no
H91 O17 2.7200 . 1_455 no
H94 O23 2.5700 . . no
H102 O40 2.8000 . . no
H102 H91 2.3800 . . 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
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
O2 H2 O3 0.8400 1.7700 2.547(4) 153.00 . yes
N3 H3N O29 1.04(5) 1.76(5) 2.707(4) 151(4) . yes
N3 H3N O32 1.04(5) 2.31(5) 2.901(4) 115(4) . yes
O6A H6A O7 0.8400 1.9800 2.778(17) 158.00 . yes
N6 H6N O26 0.95(4) 2.43(4) 2.978(4) 117(3) 1_455 yes
N6 H6N O27 0.95(4) 1.77(4) 2.684(4) 160(4) 1_455 yes
N9 H9N O30 1.06(4) 2.11(4) 2.858(4) 125(3) 1_545 yes
N9 H9N O31 1.06(4) 1.80(4) 2.741(5) 147(3) 1_545 yes
O10 H10 O11 0.8400 1.7100 2.500(4) 156.00 . yes
N12 H12N O25 1.05(6) 1.74(5) 2.695(5) 150(4) . yes
N12 H12N O28 1.05(6) 2.15(5) 2.853(5) 123(4) . yes
O14 H14 O15 0.8400 1.8000 2.576(4) 153.00 . yes
O18 H18 O19 0.8400 1.8000 2.569(4) 152.00 . yes
O22 H22O O23 0.8400 1.8400 2.567(4) 143.00 . yes
C1 H1 O1 0.9500 2.4500 2.792(5) 101.00 . yes
C4 H4 O47 0.9500 2.5500 3.472(6) 164.00 1_465 yes
C101 H10A O19 0.9900 2.3900 3.329(5) 159.00 . yes
C101 H10B O30 0.9900 2.3600 3.326(5) 166.00 1_545 yes
C103 H10C O17 0.9800 2.3800 3.338(5) 167.00 1_455 yes
C103 H10E O43 0.9800 2.6000 3.481(8) 150.00 . yes
C104 H10G O24 0.9900 2.3600 2.802(5) 106.00 . yes
C105 H10H O24 0.9900 2.4700 3.075(5) 119.00 . yes
C106 H10K O18 0.9900 2.4900 3.294(5) 139.00 . yes
C107 H10L F6 0.9900 2.4200 2.872(6) 107.00 . yes
C11 H11A O26 0.9900 2.4300 3.379(6) 160.00 1_455 yes
C11 H11B O40 0.9900 2.2900 3.273(5) 170.00 1_465 yes
C12 H12 O11 1.0000 2.3700 3.222(5) 143.00 1_466 yes
C13 H13A F4 0.9800 2.5200 3.487(4) 168.00 1_455 yes
C14 H14A O18 0.9900 2.5700 3.249(5) 126.00 1_465 yes
C14 H14B O4 0.9900 2.3800 2.807(5) 105.00 . yes
C15 H15A O4 0.9900 2.4600 3.064(5) 119.00 . yes
C15 H15B O32 0.9900 2.5100 3.078(5) 116.00 . yes
C16 H16A O40 0.9900 2.4700 3.274(5) 138.00 1_565 yes
C16 H16B O9 0.9900 2.5000 3.293(5) 137.00 1_466 yes
C17 H17A F1 0.9900 2.3300 2.833(6) 111.00 . yes
C19 H19A O5A 0.9500 2.2900 2.733(14) 107.00 . yes
C30 H30 O39 1.0000 2.4400 3.151(5) 128.00 . yes
C31 H31A O13 0.9800 2.3900 3.217(7) 141.00 1_654 yes
C32 H32A O8 0.9900 2.3700 2.796(5) 105.00 . yes
C32 H32A O22 0.9900 2.6000 3.283(6) 127.00 . yes
C33 H33A O26 0.9900 2.5400 3.055(5) 113.00 1_455 yes
C33 H33B O8 0.9900 2.4900 3.079(5) 118.00 . yes
C35 H35B F2 0.9900 2.5100 2.904(6) 103.00 . yes
C35 H35B O13 0.9900 2.5400 3.424(5) 148.00 1_554 yes
C36 H36C O41 0.9800 2.5100 3.412(5) 152.00 . yes
C37 H37 O9 0.9500 2.5100 2.831(6) 100.00 . yes
C40 H40 F4 0.9500 2.5200 3.174(5) 126.00 1_544 yes
C47 H47B O3 0.9900 2.4900 3.448(5) 163.00 1_644 yes
C49 H49A O1 0.9800 2.3500 3.257(6) 154.00 1_744 yes
C50 H50A O12 0.9900 2.3500 2.790(5) 106.00 . yes
C51 H51A O30 0.9900 2.5900 3.030(5) 107.00 1_545 yes
C51 H51B O12 0.9900 2.4900 3.076(5) 118.00 . yes
C52 H52A O2 0.9900 2.3800 3.188(5) 139.00 1_644 yes
C53 H53B F3 0.9900 2.4200 2.869(6) 107.00 . yes
C53 H53B O1 0.9900 2.5400 3.458(5) 154.00 1_644 yes
C55 H55 O13 0.9500 2.4400 2.781(6) 101.00 . yes
C65 H65B O11 0.9900 2.4500 3.343(6) 149.00 1_466 yes
C68 H68B O10 0.9900 2.5400 3.322(6) 136.00 1_466 yes
C68 H68B O16 0.9900 2.4400 2.885(5) 107.00 . yes
C69 H69B O28 0.9900 2.5100 2.988(5) 109.00 . yes
C71 H71A F4 0.9900 2.4800 2.819(6) 100.00 . yes
C73 H73 O17 0.9500 2.4700 2.802(5) 100.00 . yes
C76 H76 O40 0.9500 2.4500 3.376(5) 164.00 . yes
C83 H83A O28 0.9900 2.4700 3.431(5) 164.00 . yes
C83 H83B O23 0.9900 2.4300 3.380(5) 160.00 . yes
C84 H84 O47 1.0000 2.2900 3.252(5) 161.00 . yes
C86 H86A O20 0.9900 2.3300 2.759(5) 105.00 . yes
C87 H87B O20 0.9900 2.3800 2.992(5) 120.00 . yes
C88 H88A O22 0.9900 2.4100 3.372(5) 163.00 . yes
C89 H89B F5 0.9900 2.3600 2.871(6) 112.00 . yes
C91 H91 O21 0.9500 2.4600 2.794(5) 100.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===END
_database_code_depnum_ccdc_archive 'CCDC 983851'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_LevoSuccA293K

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H21 F N3 O4, 0.5(C4 O4), 2(O)'
# 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            'C20 H21 F1 N3 O8'
_chemical_formula_iupac          ?
_chemical_formula_weight         450.40
_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 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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 0.0033 0.0016 '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  'C 2y'
_symmetry_space_group_name_H-M   'C 2'
_symmetry_Int_Tables_number      5

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,-z

_cell_length_a                   17.06(2)
_cell_length_b                   6.916(7)
_cell_length_c                   19.12(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.106(17)
_cell_angle_gamma                90
_cell_volume                     2118(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1949
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      25.3
_cell_special_details            
;
;

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Colorless

_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             940
_exptl_absorpt_coefficient_mu    0.116
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# 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,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
# Example: '(North et al., 1968)'
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.377

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      293(2)
_diffrn_source_power             0.0
_diffrn_source_voltage           50.0
_diffrn_source_current           0.6
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_source                   MicroMax003_Mo
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_specimen_support Fiber
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_details      
;
scan:
	Number of images: 200
	           Slice: -30.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 25.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 60.0000
	             Phi: 0.0000
	             XTD: 45.1428
	          2theta: -19.6855
scan:
	Number of images: 200
	           Slice: -30.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 25.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 60.0000
	             Phi: 90.0000
	             XTD: 45.1428
	          2theta: -19.6855
scan:
	Number of images: 200
	           Slice: -110.0000 - -10.0000
	     Image width: 0.5000
	        Exp time: 25.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -60.0000
	             Phi: 180.0000
	             XTD: 45.1428
	          2theta: -19.6855
scan:
	Number of images: 200
	           Slice: -110.0000 - -10.0000
	     Image width: 0.5000
	        Exp time: 25.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -60.0000
	             Phi: 270.0000
	             XTD: 45.1428
	          2theta: -19.6855

;
_diffrn_orient_matrix_UB_11      0.001900
_diffrn_orient_matrix_UB_12      -0.054424
_diffrn_orient_matrix_UB_13      0.011742
_diffrn_orient_matrix_UB_21      -0.144516
_diffrn_orient_matrix_UB_22      -0.004754
_diffrn_orient_matrix_UB_23      0.001351
_diffrn_orient_matrix_UB_31      0.000603
_diffrn_orient_matrix_UB_32      -0.033332
_diffrn_orient_matrix_UB_33      -0.052778
_diffrn_orient_matrix_type       XPlain
_diffrn_reflns_transf_matrix_11  0.001900
_diffrn_reflns_transf_matrix_12  -0.054424
_diffrn_reflns_transf_matrix_13  0.011742
_diffrn_reflns_transf_matrix_21  -0.144516
_diffrn_reflns_transf_matrix_22  -0.004754
_diffrn_reflns_transf_matrix_23  0.001351
_diffrn_reflns_transf_matrix_31  0.000603
_diffrn_reflns_transf_matrix_32  -0.033332
_diffrn_reflns_transf_matrix_33  -0.052778
_reflns_shell_number_unique_all  4170


# number of measured reflections (redundant set)
_diffrn_reflns_number            8156
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0936
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_max         25.29
_diffrn_reflns_theta_full        25.29
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             3717
# number of observed reflections (> n sig(I))
_reflns_number_gt                1934
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'PLATON (Spek, 2003)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs 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)+(0.1459P)²]         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    mixed

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000

# Permitted for _chemical_absolute_configuration:
# Absolute configuration details
# rm   = Det. by chiral ref. mol. with known abs.conf
# ad   = Det. by anomalous dispersion
# rmad = Det. by 'rm' and 'ad'
# syn  = Det. with reference to synthesis
# unk  = Unknown/Arbitrary
_chemical_absolute_configuration unk

_refine_ls_number_reflns         3717
_refine_ls_number_parameters     293
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_gt           0.0834
_refine_ls_wR_factor_ref         0.2733
_refine_ls_wR_factor_gt          0.2168
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.094

#===============================================================================

# 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
F1 F Uani 0.04855(17) 0.1933(7) 0.10702(18) 1.000 0.0706(15) . .
O1 O Uani 0.4135(3) 0.1592(9) -0.0997(2) 1.000 0.0745(18) . .
O2 O Uani 0.2784(3) 0.1682(9) -0.1631(2) 1.000 0.0708(16) . .
O3 O Uani 0.1742(2) 0.1800(8) -0.09652(19) 1.000 0.0620(14) . .
O4 O Uani 0.33815(19) 0.1346(8) 0.23785(19) 1.000 0.0578(16) . .
N1 N Uani 0.3687(2) 0.1503(7) 0.1018(2) 1.000 0.0419(14) . .
N2 N Uani 0.1733(3) 0.1645(10) 0.2395(2) 1.000 0.0550(16) . .
N3 N Uani 0.2338(3) 0.3395(10) 0.3855(3) 1.000 0.0618(19) . .
C1 C Uani 0.3831(3) 0.1598(10) 0.0373(3) 1.000 0.0455(17) . .
C2 C Uani 0.3192(3) 0.1639(10) -0.0313(3) 1.000 0.0430(17) . .
C3 C Uani 0.2349(3) 0.1698(9) -0.0350(3) 1.000 0.0430(17) . .
C4 C Uani 0.1383(3) 0.1808(10) 0.0378(3) 1.000 0.0462(19) . .
C5 C Uani 0.1278(3) 0.1814(10) 0.1053(3) 1.000 0.0468(18) . .
C6 C Uani 0.1932(3) 0.1643(10) 0.1739(3) 1.000 0.0432(16) . .
C7 C Uani 0.2737(3) 0.1464(10) 0.1716(3) 1.000 0.0432(16) . .
C8 C Uani 0.2863(3) 0.1550(9) 0.1024(3) 1.000 0.0387(16) . .
C9 C Uani 0.2203(3) 0.1674(9) 0.0366(2) 1.000 0.0386(16) . .
C10 C Uani 0.3421(3) 0.1649(11) -0.0997(3) 1.000 0.0541(19) . .
C11 C Uani 0.4129(3) 0.0427(11) 0.2308(3) 1.000 0.055(2) . .
C12 C Uani 0.4400(3) 0.1533(11) 0.1734(3) 1.000 0.0540(19) . .
C13 C Uani 0.4668(4) 0.3587(14) 0.1974(4) 1.000 0.084(3) . .
C14 C Uani 0.2152(4) 0.0478(11) 0.3050(3) 1.000 0.062(2) . .
C15 C Uani 0.2737(3) 0.1633(13) 0.3691(3) 1.000 0.062(2) . .
C16 C Uani 0.1949(5) 0.4538(12) 0.3175(4) 1.000 0.075(3) . .
C17 C Uani 0.1325(4) 0.3346(12) 0.2569(3) 1.000 0.064(2) . .
C18 C Uani 0.2947(5) 0.4569(16) 0.4477(5) 1.000 0.106(4) . .
O5B O Uiso 0.4022(5) 0.7236(15) 0.5748(5) 0.527(17) 0.057(3) . .
O6B O Uiso 0.3925(11) 1.038(3) 0.5478(11) 0.527(17) 0.124(6) . .
C19B C Uiso 0.4314(8) 0.886(2) 0.5567(6) 0.527(17) 0.049(3) . .
C20B C Uiso 0.5084(9) 0.841(3) 0.5320(7) 0.527(17) 0.069(4) . .
O5A O Uiso 0.3805(8) 0.812(2) 0.5486(7) 0.473(17) 0.074(4) . .
O6A O Uiso 0.4117(7) 1.1038(19) 0.5902(7) 0.473(17) 0.080(4) . .
C19A C Uiso 0.4232(10) 0.992(3) 0.5695(10) 0.473(17) 0.054(4) . .
C20A C Uiso 0.5025(12) 0.965(4) 0.5327(9) 0.473(17) 0.085(6) . .
O7 O Uani 0.4973(7) 0.414(2) 0.6065(6) 1.000 0.226(6) . .
O8 O Uani 0.3609(15) 0.601(4) 0.3073(10) 1.000 0.413(16) . .
H1 H Uiso 0.43810 0.16370 0.03850 1.000 0.0550 calc R
H3 H Uiso 0.23550 0.13970 -0.15530 1.000 0.1060 calc R
H3N H Uiso 0.194(3) 0.300(8) 0.395(3) 1.000 0.037(15) . .
H4 H Uiso 0.09270 0.18890 -0.00610 1.000 0.0560 calc R
H11A H Uiso 0.40080 -0.09060 0.21510 1.000 0.0670 calc R
H11B H Uiso 0.45780 0.04360 0.27870 1.000 0.0670 calc R
H12 H Uiso 0.48700 0.08480 0.16650 1.000 0.0650 calc R
H13A H Uiso 0.42120 0.42780 0.20430 1.000 0.1260 calc R
H13B H Uiso 0.48300 0.42160 0.15970 1.000 0.1260 calc R
H13C H Uiso 0.51320 0.35690 0.24330 1.000 0.1260 calc R
H14A H Uiso 0.24670 -0.05330 0.29140 1.000 0.0740 calc R
H14B H Uiso 0.17340 -0.01400 0.32130 1.000 0.0740 calc R
H15A H Uiso 0.29240 0.08240 0.41320 1.000 0.0740 calc R
H15B H Uiso 0.32250 0.20030 0.35710 1.000 0.0740 calc R
H16A H Uiso 0.23790 0.50140 0.29940 1.000 0.0890 calc R
H16B H Uiso 0.16670 0.56460 0.32910 1.000 0.0890 calc R
H17A H Uiso 0.08730 0.29410 0.27350 1.000 0.0760 calc R
H17B H Uiso 0.10900 0.41290 0.21250 1.000 0.0760 calc R
H18A H Uiso 0.26650 0.56750 0.45820 1.000 0.1580 calc R
H18B H Uiso 0.34010 0.49910 0.43270 1.000 0.1580 calc R
H18C H Uiso 0.31590 0.37840 0.49160 1.000 0.1580 calc R


#===============================================================================

# 10. MOLECULAR GEOMETRY

_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
F1 C5 1.366(7) . . yes
O1 C10 1.219(8) . . yes
O2 C10 1.321(7) . . yes
O3 C3 1.274(7) . . yes
O4 C7 1.365(7) . . yes
O4 C11 1.472(7) . . yes
O2 H3 0.8200 . . no
O5B C19B 1.322(17) . . yes
O6B C19B 1.22(2) . . yes
O5A C19A 1.43(2) . . yes
O6A C19A 0.92(2) . . yes
N1 C1 1.339(7) . . yes
N1 C8 1.410(7) . . yes
N1 C12 1.486(7) . . yes
N2 C17 1.462(10) . . yes
N2 C14 1.454(8) . . yes
N2 C6 1.408(7) . . yes
N3 C18 1.518(11) . . yes
N3 C15 1.481(10) . . yes
N3 C16 1.471(10) . . yes
N3 H3N 0.81(5) . . no
C1 C2 1.388(8) . . no
C2 C10 1.488(8) . . no
C2 C3 1.416(8) . . no
C3 C9 1.473(7) . . no
C4 C5 1.363(8) . . no
C4 C9 1.410(8) . . no
C5 C6 1.405(8) . . no
C6 C7 1.395(8) . . no
C7 C8 1.413(8) . . no
C8 C9 1.373(7) . . no
C11 C12 1.534(9) . . no
C12 C13 1.514(12) . . no
C14 C15 1.515(9) . . no
C16 C17 1.519(11) . . no
C1 H1 0.9300 . . no
C4 H4 0.9300 . . no
C11 H11B 0.9700 . . no
C11 H11A 0.9700 . . no
C12 H12 0.9800 . . no
C13 H13C 0.9600 . . no
C13 H13A 0.9600 . . no
C13 H13B 0.9600 . . no
C14 H14B 0.9700 . . no
C14 H14A 0.9700 . . no
C15 H15B 0.9700 . . no
C15 H15A 0.9700 . . no
C16 H16B 0.9700 . . no
C16 H16A 0.9700 . . no
C17 H17B 0.9700 . . no
C17 H17A 0.9700 . . no
C18 H18C 0.9600 . . no
C18 H18B 0.9600 . . no
C18 H18A 0.9600 . . no
C19B C20B 1.57(2) . . no
C20B C20B 1.157(18) . 2_656 no
C19A C20A 1.74(3) . . no
C20A C20A 1.22(2) . 2_656 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
C7 O4 C11 112.8(4) . . . yes
C10 O2 H3 109.00 . . . no
C1 N1 C8 120.4(4) . . . yes
C1 N1 C12 119.8(4) . . . yes
C8 N1 C12 119.7(4) . . . yes
C6 N2 C14 124.7(6) . . . yes
C6 N2 C17 118.9(5) . . . yes
C14 N2 C17 112.5(4) . . . yes
C15 N3 C18 111.4(6) . . . yes
C16 N3 C18 112.6(7) . . . yes
C15 N3 C16 110.8(5) . . . yes
C15 N3 H3N 105(4) . . . no
C16 N3 H3N 103(4) . . . no
C18 N3 H3N 114(4) . . . no
N1 C1 C2 122.6(5) . . . yes
C1 C2 C3 120.1(5) . . . no
C1 C2 C10 118.2(5) . . . no
C3 C2 C10 121.7(5) . . . no
C2 C3 C9 116.5(5) . . . no
O3 C3 C9 121.0(5) . . . yes
O3 C3 C2 122.5(5) . . . yes
C5 C4 C9 118.0(5) . . . no
F1 C5 C6 117.2(5) . . . yes
C4 C5 C6 124.3(5) . . . no
F1 C5 C4 118.5(5) . . . yes
N2 C6 C5 118.3(5) . . . yes
N2 C6 C7 124.8(5) . . . yes
C5 C6 C7 116.9(5) . . . no
O4 C7 C6 117.6(5) . . . yes
C6 C7 C8 119.6(5) . . . no
O4 C7 C8 122.6(5) . . . yes
N1 C8 C7 118.7(5) . . . yes
N1 C8 C9 120.0(5) . . . yes
C7 C8 C9 121.3(5) . . . no
C4 C9 C8 119.7(4) . . . no
C3 C9 C4 120.0(4) . . . no
C3 C9 C8 120.3(5) . . . no
O1 C10 C2 124.4(5) . . . yes
O2 C10 C2 115.1(5) . . . yes
O1 C10 O2 120.5(5) . . . yes
O4 C11 C12 109.5(5) . . . yes
N1 C12 C11 107.4(4) . . . yes
N1 C12 C13 111.0(6) . . . yes
C11 C12 C13 112.6(5) . . . no
N2 C14 C15 113.3(6) . . . yes
N3 C15 C14 112.5(5) . . . yes
N3 C16 C17 111.6(6) . . . yes
N2 C17 C16 110.3(6) . . . yes
N1 C1 H1 119.00 . . . no
C2 C1 H1 119.00 . . . no
C5 C4 H4 121.00 . . . no
C9 C4 H4 121.00 . . . no
O4 C11 H11A 110.00 . . . no
O4 C11 H11B 110.00 . . . no
C12 C11 H11A 110.00 . . . no
C12 C11 H11B 110.00 . . . no
H11A C11 H11B 108.00 . . . no
N1 C12 H12 109.00 . . . no
C11 C12 H12 109.00 . . . no
C13 C12 H12 109.00 . . . no
C12 C13 H13A 110.00 . . . no
C12 C13 H13B 109.00 . . . no
C12 C13 H13C 109.00 . . . no
H13A C13 H13B 109.00 . . . no
H13A C13 H13C 109.00 . . . no
H13B C13 H13C 109.00 . . . no
N2 C14 H14A 109.00 . . . no
N2 C14 H14B 109.00 . . . no
C15 C14 H14A 109.00 . . . no
C15 C14 H14B 109.00 . . . no
H14A C14 H14B 108.00 . . . no
N3 C15 H15A 109.00 . . . no
N3 C15 H15B 109.00 . . . no
C14 C15 H15A 109.00 . . . no
C14 C15 H15B 109.00 . . . no
H15A C15 H15B 108.00 . . . no
N3 C16 H16A 109.00 . . . no
N3 C16 H16B 109.00 . . . no
C17 C16 H16A 109.00 . . . no
C17 C16 H16B 109.00 . . . no
H16A C16 H16B 108.00 . . . no
N2 C17 H17A 110.00 . . . no
N2 C17 H17B 110.00 . . . no
C16 C17 H17A 110.00 . . . no
C16 C17 H17B 110.00 . . . no
H17A C17 H17B 108.00 . . . no
N3 C18 H18A 109.00 . . . no
N3 C18 H18B 110.00 . . . no
N3 C18 H18C 109.00 . . . no
H18A C18 H18B 110.00 . . . no
H18A C18 H18C 109.00 . . . no
H18B C18 H18C 109.00 . . . no
O5B C19B O6B 122.1(15) . . . yes
O5B C19B C20B 109.8(12) . . . yes
O6B C19B C20B 126.7(16) . . . yes
C19B C20B C20B 112.9(14) . . 2_656 no
O5A C19A O6A 134(2) . . . yes
O5A C19A C20A 100.7(15) . . . yes
O6A C19A C20A 125(2) . . . yes
C19A C20A C20A 128.6(18) . . 2_656 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
C11 O4 C7 C6 157.6(6) . . . . no
C11 O4 C7 C8 -27.0(9) . . . . no
C7 O4 C11 C12 56.6(7) . . . . no
C8 N1 C1 C2 -3.6(10) . . . . no
C12 N1 C1 C2 -177.9(6) . . . . no
C1 N1 C12 C13 84.6(7) . . . . no
C8 N1 C12 C13 -89.8(6) . . . . no
C1 N1 C8 C9 0.7(9) . . . . no
C1 N1 C8 C7 -179.4(6) . . . . no
C12 N1 C8 C7 -5.2(9) . . . . no
C12 N1 C8 C9 175.0(6) . . . . no
C8 N1 C12 C11 33.8(8) . . . . no
C1 N1 C12 C11 -151.9(6) . . . . no
C6 N2 C14 C15 105.6(7) . . . . no
C17 N2 C6 C5 -61.2(8) . . . . no
C14 N2 C6 C7 -36.3(11) . . . . no
C14 N2 C17 C16 55.1(8) . . . . no
C6 N2 C17 C16 -103.6(6) . . . . no
C17 N2 C6 C7 119.5(7) . . . . no
C14 N2 C6 C5 143.0(7) . . . . no
C17 N2 C14 C15 -51.6(7) . . . . no
C15 N3 C16 C17 56.0(8) . . . . no
C18 N3 C16 C17 -178.4(6) . . . . no
C18 N3 C15 C14 -177.6(6) . . . . no
C16 N3 C15 C14 -51.4(8) . . . . no
N1 C1 C2 C3 3.8(10) . . . . no
N1 C1 C2 C10 -177.1(6) . . . . no
C1 C2 C3 C9 -1.2(9) . . . . no
C1 C2 C10 O2 179.8(7) . . . . no
C1 C2 C3 O3 177.7(6) . . . . no
C3 C2 C10 O2 -1.1(10) . . . . no
C10 C2 C3 C9 179.8(6) . . . . no
C1 C2 C10 O1 1.2(11) . . . . no
C10 C2 C3 O3 -1.4(10) . . . . no
C3 C2 C10 O1 -179.7(7) . . . . no
C2 C3 C9 C4 177.4(6) . . . . no
O3 C3 C9 C8 179.5(6) . . . . no
O3 C3 C9 C4 -1.4(9) . . . . no
C2 C3 C9 C8 -1.6(9) . . . . no
C9 C4 C5 F1 -179.7(6) . . . . no
C9 C4 C5 C6 -1.8(11) . . . . no
C5 C4 C9 C8 0.2(10) . . . . no
C5 C4 C9 C3 -178.9(6) . . . . no
F1 C5 C6 C7 178.1(6) . . . . no
F1 C5 C6 N2 -1.3(10) . . . . no
C4 C5 C6 N2 -179.2(7) . . . . no
C4 C5 C6 C7 0.3(11) . . . . no
N2 C6 C7 O4 -2.3(11) . . . . no
N2 C6 C7 C8 -177.8(7) . . . . no
C5 C6 C7 O4 178.4(6) . . . . no
C5 C6 C7 C8 2.9(10) . . . . no
C6 C7 C8 N1 175.6(6) . . . . no
O4 C7 C8 C9 -179.8(6) . . . . no
O4 C7 C8 N1 0.3(10) . . . . no
C6 C7 C8 C9 -4.5(10) . . . . no
C7 C8 C9 C3 -178.0(6) . . . . no
N1 C8 C9 C3 1.9(9) . . . . no
C7 C8 C9 C4 3.0(10) . . . . no
N1 C8 C9 C4 -177.2(6) . . . . no
O4 C11 C12 C13 64.1(6) . . . . no
O4 C11 C12 N1 -58.5(6) . . . . no
N2 C14 C15 N3 49.5(7) . . . . no
N3 C16 C17 N2 -57.9(8) . . . . no
O5B C19B C20B C20B 101.1(19) . . . 2_656 no
O6B C19B C20B C20B -66(3) . . . 2_656 no
C19B C20B C20B C19B 155.2(14) . . 2_656 2_656 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
F1 N2 2.698(6) . . no
F1 C17 2.898(8) . . no
F1 H17B 2.4500 . . no
F1 H4 2.5200 . 2_555 no
F1 H13B 2.5600 . 3_445 no
O1 C1 3.259(8) . 2_655 no
O1 C12 3.264(8) . 2_655 no
O1 C5 3.373(10) . 4_545 no
O2 O3 2.519(7) . . no
O2 C7 3.414(10) . 4_555 no
O2 O8 2.99(2) . 4_545 no
O3 O2 2.519(7) . . no
O3 C13 3.355(10) . 4_545 no
O3 C8 3.363(9) . 4_555 no
O4 N1 2.825(6) . . no
O4 C15 3.073(7) . . no
O4 C14 2.874(8) . . no
O4 N2 2.831(7) . . no
O5A C16 3.382(16) . 4_556 no
O5A C18 3.155(17) . . no
O5A N3 2.668(15) . 4_556 no
O5A C18 3.176(18) . 4_556 no
O5B O7 2.628(17) . . no
O5B N3 2.795(11) . 4_556 no
O5B C18 3.100(14) . . no
O6A C16 3.115(16) . 4_556 no
O6A O7 2.553(19) . 1_565 no
O6A N3 3.242(15) . 4_556 no
O6B O7 3.14(2) . 1_565 no
O6B C18 3.27(2) . 4_556 no
O6B N3 3.17(2) . 4_556 no
O7 O6A 2.553(19) . 1_545 no
O7 C20B 3.31(2) . . no
O7 C19A 3.16(2) . 1_545 no
O7 O5B 2.628(17) . . no
O7 O6B 3.14(2) . 1_545 no
O7 O8 2.74(3) . 2_656 no
O8 O2 2.99(2) . 4_555 no
O8 C16 3.08(3) . . no
O8 C18 3.40(2) . . no
O8 O7 2.74(3) . 2_656 no
O1 H12 2.5000 . 2_655 no
O1 H1 2.4000 . 2_655 no
O1 H17B 2.6700 . 4_545 no
O1 H1 2.5300 . . no
O2 H16A 2.7800 . 4_545 no
O3 H4 2.5600 . . no
O3 H13A 2.7600 . 4_545 no
O3 H3 1.8000 . . no
O3 H11A 2.7000 . 4_555 no
O4 H13A 2.6700 . . no
O4 H15B 2.4300 . . no
O4 H14A 2.5000 . . no
O5A H18A 2.7100 . . no
O5A H3N 1.93(6) . 4_556 no
O5B H18A 2.8200 . . no
O5B H17A 2.8900 . 4_556 no
O5B H3N 1.99(6) . 4_556 no
O6A H18A 2.8700 . 4_556 no
O6A H16B 2.3800 . 4_556 no
O6A H3N 2.85(6) . 4_556 no
O6A H18C 2.7800 . 1_565 no
O6A H11B 2.7500 . 2_666 no
O6B H18A 2.6800 . 4_556 no
O6B H16B 2.8700 . 4_556 no
O6B H15A 2.5700 . 1_565 no
O6B H18C 2.7300 . 1_565 no
O6B H3N 2.68(6) . 4_556 no
O8 H16A 2.1600 . . no
O8 H13A 2.7900 . . no
O8 H18B 2.6400 . . no
O8 H3 2.8200 . 4_555 no
N1 O4 2.825(6) . . no
N2 N3 2.888(8) . . no
N2 O4 2.831(7) . . no
N2 F1 2.698(6) . . no
N3 O5A 2.668(15) . 4_546 no
N3 O6A 3.242(15) . 4_546 no
N3 C19A 3.26(2) . 4_546 no
N3 C19B 3.378(15) . 4_546 no
N3 N2 2.888(8) . . no
N3 O5B 2.795(11) . 4_546 no
N3 O6B 3.17(2) . 4_546 no
C1 C4 3.579(10) . 4_545 no
C1 O1 3.259(8) . 2_655 no
C2 C4 3.430(10) . 4_545 no
C2 C9 3.542(10) . 4_555 no
C2 C9 3.494(10) . 4_545 no
C3 C8 3.568(10) . 4_555 no
C3 C9 3.560(10) . 4_545 no
C3 C9 3.528(10) . 4_555 no
C4 C1 3.579(10) . 4_555 no
C4 C2 3.430(10) . 4_555 no
C4 C10 3.528(11) . 4_555 no
C5 C10 3.390(11) . 4_555 no
C5 O1 3.373(10) . 4_555 no
C7 C13 3.483(11) . . no
C7 O2 3.414(10) . 4_545 no
C8 O3 3.363(9) . 4_545 no
C8 C3 3.568(10) . 4_545 no
C9 C3 3.560(10) . 4_555 no
C9 C2 3.494(10) . 4_555 no
C9 C2 3.542(10) . 4_545 no
C9 C3 3.528(10) . 4_545 no
C10 C5 3.390(11) . 4_545 no
C10 C4 3.528(11) . 4_545 no
C12 O1 3.264(8) . 2_655 no
C13 O3 3.355(10) . 4_555 no
C13 C7 3.483(11) . . no
C14 O4 2.874(8) . . no
C15 O4 3.073(7) . . no
C16 C19A 3.43(2) . 4_546 no
C16 O5A 3.382(16) . 4_546 no
C16 O6A 3.115(16) . 4_546 no
C16 O8 3.08(3) . . no
C17 F1 2.898(8) . . no
C18 O5A 3.176(18) . 4_546 no
C18 O5B 3.100(14) . . no
C18 O5A 3.155(17) . . no
C18 O8 3.40(2) . . no
C18 O6B 3.27(2) . 4_546 no
C19A N3 3.26(2) . 4_556 no
C19A O7 3.16(2) . 1_565 no
C19A C16 3.43(2) . 4_556 no
C19B N3 3.378(15) . 4_556 no
C20B O7 3.31(2) . . no
C1 H13B 2.9900 . . no
C3 H3 2.3100 . . no
C5 H17B 2.7100 . . no
C7 H13A 3.0700 . . no
C7 H14A 2.8400 . . no
C8 H13A 3.0900 . . no
C8 H11A 2.9100 . . no
C17 H12 3.0300 . 3_455 no
C19A H16B 2.9000 . 4_556 no
C19A H3N 2.68(6) . 4_556 no
C19A H11B 2.9400 . 2_666 no
C19B H3N 2.67(6) . 4_556 no
H1 O1 2.5300 . . no
H1 O1 2.4000 . 2_655 no
H1 H12 2.3600 . . no
H3 C3 2.3100 . . no
H3 O3 1.8000 . . no
H3 O8 2.8200 . 4_545 no
H3N O5B 1.99(6) . 4_546 no
H3N O6B 2.68(6) . 4_546 no
H3N O5A 1.93(6) . 4_546 no
H3N O6A 2.85(6) . 4_546 no
H3N C19B 2.67(6) . 4_546 no
H3N H14B 2.5500 . . no
H3N H17A 2.4100 . . no
H3N C19A 2.68(6) . 4_546 no
H4 F1 2.5200 . 2_555 no
H4 O3 2.5600 . . no
H11A C8 2.9100 . . no
H11A O3 2.7000 . 4_545 no
H11B H13C 2.5500 . . no
H11B O6A 2.7500 . 2_646 no
H11B C19A 2.9400 . 2_646 no
H12 H17B 2.2900 . 3_545 no
H12 C17 3.0300 . 3_545 no
H12 H1 2.3600 . . no
H12 O1 2.5000 . 2_655 no
H13A O8 2.7900 . . no
H13A C7 3.0700 . . no
H13A C8 3.0900 . . no
H13A O4 2.6700 . . no
H13A O3 2.7600 . 4_555 no
H13B C1 2.9900 . . no
H13B F1 2.5600 . 3_555 no
H13C H11B 2.5500 . . no
H14A C7 2.8400 . . no
H14A O4 2.5000 . . no
H14B H3N 2.5500 . . no
H14B H17A 2.5700 . . no
H15A H18C 2.4900 . . no
H15A O6B 2.5700 . 1_545 no
H15B H16A 2.5600 . . no
H15B O4 2.4300 . . no
H15B H18B 2.4800 . . no
H16A O8 2.1600 . . no
H16A H15B 2.5600 . . no
H16A H18B 2.5500 . . no
H16A O2 2.7800 . 4_555 no
H16B O6B 2.8700 . 4_546 no
H16B H18A 2.4700 . . no
H16B O6A 2.3800 . 4_546 no
H16B C19A 2.9000 . 4_546 no
H17A H3N 2.4100 . . no
H17A O5B 2.8900 . 4_546 no
H17A H14B 2.5700 . . no
H17B H12 2.2900 . 3_455 no
H17B O1 2.6700 . 4_555 no
H17B F1 2.4500 . . no
H17B C5 2.7100 . . no
H18A O5A 2.7100 . . no
H18A O6B 2.6800 . 4_546 no
H18A H16B 2.4700 . . no
H18A O5B 2.8200 . . no
H18A O6A 2.8700 . 4_546 no
H18B O8 2.6400 . . no
H18B H15B 2.4800 . . no
H18B H16A 2.5500 . . no
H18C H15A 2.4900 . . no
H18C O6A 2.7800 . 1_545 no
H18C O6B 2.7300 . 1_545 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
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
O2 H3 O3 0.8200 1.8000 2.519(7) 145.00 . yes
N3 H3N O5B 0.81(5) 1.99(6) 2.795(11) 175(3) 4_546 yes
C1 H1 O1 0.9300 2.5300 2.840(8) 100.00 . yes
C1 H1 O1 0.9300 2.4000 3.259(8) 154.00 2_655 yes
C4 H4 F1 0.9300 2.5200 3.430(7) 168.00 2_555 yes
C12 H12 O1 0.9800 2.5000 3.264(8) 134.00 2_655 yes
C14 H14A O4 0.9700 2.5000 2.874(8) 102.00 . yes
C15 H15A O6B 0.9700 2.5700 3.43(2) 148.00 1_545 yes
C15 H15B O4 0.9700 2.4300 3.073(7) 124.00 . yes
C16 H16A O8 0.9700 2.1600 3.08(3) 157.00 . yes
C17 H17B F1 0.9700 2.4500 2.898(8) 108.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===END
_database_code_depnum_ccdc_archive 'CCDC 983852'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Levo35DNBzAcid100K

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            'Levofloxacin 3,5-dinitrobenzoate 1:2'
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H21 F N3 O4, C7 H4 N2 O6, C7 H3 N2 O6'
# 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            'C32 H28 F N7 O16'
_chemical_formula_iupac          ?
_chemical_formula_weight         785.61
_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 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

_cell_length_a                   9.135(2)
_cell_length_b                   12.008(3)
_cell_length_c                   16.533(5)
_cell_angle_alpha                79.910(13)
_cell_angle_beta                 78.135(14)
_cell_angle_gamma                73.833(13)
_cell_volume                     1691.2(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    2732
_cell_measurement_theta_min      3.6
_cell_measurement_theta_max      25.4
_cell_special_details            
;
;

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless

_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.140
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             812
_exptl_absorpt_coefficient_mu    0.129
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# 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,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
# Example: '(North et al., 1968)'
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_T_max  0.982

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      100(2)
_diffrn_source_power             0.0
_diffrn_source_voltage           50.0
_diffrn_source_current           0.6
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_source                   MicroMax003_Mo
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_specimen_support Loop
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       'profile data from ω-scans'
# number of measured reflections (redundant set)
_diffrn_reflns_number            13303
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.56
_diffrn_reflns_theta_max         25.42
_diffrn_reflns_theta_full        25.42
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measurement_details      
;
scan:
	Number of images: 200
	           Slice: -30.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 60.0000
	             Phi: 0.0000
	             XTD: 44.9003
	          2theta: -19.6699
scan:
	Number of images: 200
	           Slice: -30.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 60.0000
	             Phi: 90.0000
	             XTD: 44.9003
	          2theta: -19.6699
scan:
	Number of images: 200
	           Slice: -110.0000 - -10.0000
	     Image width: 0.5000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -60.0000
	             Phi: 180.0000
	             XTD: 44.9003
	          2theta: -19.6699
scan:
	Number of images: 200
	           Slice: -110.0000 - -10.0000
	     Image width: 0.5000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -60.0000
	             Phi: 270.0000
	             XTD: 44.9003
	          2theta: -19.6699

;
_diffrn_orient_matrix_UB_11      -0.075687
_diffrn_orient_matrix_UB_12      0.078474
_diffrn_orient_matrix_UB_13      0.038368
_diffrn_orient_matrix_UB_21      0.071209
_diffrn_orient_matrix_UB_22      0.046328
_diffrn_orient_matrix_UB_23      -0.020522
_diffrn_orient_matrix_UB_31      -0.021424
_diffrn_orient_matrix_UB_32      -0.007516
_diffrn_orient_matrix_UB_33      -0.058014
_diffrn_orient_matrix_type       XPlain
_diffrn_reflns_transf_matrix_11  -0.075687
_diffrn_reflns_transf_matrix_12  0.078474
_diffrn_reflns_transf_matrix_13  0.038368
_diffrn_reflns_transf_matrix_21  0.071209
_diffrn_reflns_transf_matrix_22  0.046328
_diffrn_reflns_transf_matrix_23  -0.020522
_diffrn_reflns_transf_matrix_31  -0.021424
_diffrn_reflns_transf_matrix_32  -0.007516
_diffrn_reflns_transf_matrix_33  -0.058014
_reflns_shell_number_unique_all  6068

_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             7757
# number of observed reflections (> n sig(I))
_reflns_number_gt                6296
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  'PLATON (Spek, 2003)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs 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)+(0.0542P)²]         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    mixed

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1.0(7)

# Permitted for _chemical_absolute_configuration:
# Absolute configuration details
# rm   = Det. by chiral ref. mol. with known abs.conf
# ad   = Det. by anomalous dispersion
# rmad = Det. by 'rm' and 'ad'
# syn  = Det. with reference to synthesis
# unk  = Unknown/Arbitrary
_chemical_absolute_configuration unk

_refine_ls_number_reflns         7757
_refine_ls_number_parameters     1031
_refine_ls_number_restraints     3
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0888
_refine_ls_wR_factor_gt          0.0824
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.050

#===============================================================================

# 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
F1 F Uani 1.2538(2) 0.5537(2) 0.32642(12) 1.000 0.0236(7) . .
O1 O Uani 0.7469(3) 0.6276(3) -0.05993(15) 1.000 0.0267(9) . .
O2 O Uani 0.8521(3) 0.4543(3) 0.00457(15) 1.000 0.0235(9) . .
O3 O Uani 1.0096(3) 0.4427(3) 0.11678(14) 1.000 0.0212(9) . .
O4 O Uani 1.0191(3) 0.9177(2) 0.18437(14) 1.000 0.0247(8) . .
N1 N Uani 0.9137(3) 0.7999(3) 0.08479(17) 1.000 0.0166(10) . .
N2 N Uani 1.1931(3) 0.7882(3) 0.31106(17) 1.000 0.0197(10) . .
N3 N Uani 1.3086(4) 0.8851(3) 0.42413(18) 1.000 0.0179(10) . .
C1 C Uani 0.8616(4) 0.7431(4) 0.0381(2) 1.000 0.0200(13) . .
C2 C Uani 0.8919(4) 0.6240(4) 0.0452(2) 1.000 0.0174(11) . .
C3 C Uani 0.9805(4) 0.5528(4) 0.1064(2) 1.000 0.0150(13) . .
C4 C Uani 1.1225(4) 0.5527(4) 0.2198(2) 1.000 0.0158(10) . .
C5 C Uani 1.1674(4) 0.6138(4) 0.2674(2) 1.000 0.0177(13) . .
C6 C Uani 1.1356(4) 0.7374(4) 0.2590(2) 1.000 0.0177(13) . .
C7 C Uani 1.0528(4) 0.7984(4) 0.1955(2) 1.000 0.0195(11) . .
C8 C Uani 1.0030(4) 0.7369(4) 0.1452(2) 1.000 0.0157(13) . .
C9 C Uani 1.0352(4) 0.6157(4) 0.1568(2) 1.000 0.0172(13) . .
C10 C Uani 0.8237(4) 0.5712(4) -0.0083(2) 1.000 0.0209(13) . .
C11 C Uani 0.9952(4) 0.9680(3) 0.10038(18) 1.000 0.0232(10) . .
C12 C Uani 0.8664(4) 0.9292(4) 0.0785(2) 1.000 0.0205(11) . .
C13 C Uani 0.7124(4) 0.9694(3) 0.1342(2) 1.000 0.0291(11) . .
C14 C Uani 1.2273(4) 0.9025(4) 0.2872(2) 1.000 0.0184(11) . .
C15 C Uani 1.3554(4) 0.9049(4) 0.3313(2) 1.000 0.0204(13) . .
C16 C Uani 1.2600(4) 0.7729(4) 0.4490(2) 1.000 0.0208(13) . .
C17 C Uani 1.1375(4) 0.7671(4) 0.40161(19) 1.000 0.0214(13) . .
C18 C Uani 1.4342(4) 0.8853(4) 0.4686(2) 1.000 0.0238(14) . .
F2 F Uani 0.0887(2) 0.6978(2) -0.18138(12) 1.000 0.0253(7) . .
O5 O Uani 0.6017(3) 0.6020(3) 0.20541(16) 1.000 0.0317(10) . .
O6 O Uani 0.4965(3) 0.7782(3) 0.14401(15) 1.000 0.0251(9) . .
O7 O Uani 0.3403(3) 0.7980(3) 0.03030(14) 1.000 0.0209(9) . .
O8 O Uani 0.3796(3) 0.3328(2) -0.07248(14) 1.000 0.0257(8) . .
N4 N Uani 0.4478(3) 0.4401(3) 0.04900(17) 1.000 0.0201(10) . .
N5 N Uani 0.1680(3) 0.4634(3) -0.17834(16) 1.000 0.0188(10) . .
N6 N Uani 0.0514(4) 0.3616(3) -0.28684(18) 1.000 0.0195(10) . .
C19 C Uani 0.4930(4) 0.4940(4) 0.1003(2) 1.000 0.0203(13) . .
C20 C Uani 0.4619(4) 0.6123(4) 0.0966(2) 1.000 0.0166(13) . .
C21 C Uani 0.3711(4) 0.6878(4) 0.0368(2) 1.000 0.0177(13) . .
C22 C Uani 0.2270(4) 0.6942(4) -0.0765(2) 1.000 0.0181(13) . .
C23 C Uani 0.1822(4) 0.6348(4) -0.1266(2) 1.000 0.0177(13) . .
C24 C Uani 0.2243(4) 0.5146(4) -0.1251(2) 1.000 0.0175(13) . .
C25 C Uani 0.3229(4) 0.4499(4) -0.0690(2) 1.000 0.0187(11) . .
C26 C Uani 0.3622(4) 0.5069(4) -0.0125(2) 1.000 0.0190(13) . .
C27 C Uani 0.3184(4) 0.6300(4) -0.0173(2) 1.000 0.0157(13) . .
C28 C Uani 0.5251(4) 0.6627(4) 0.1541(2) 1.000 0.0227(13) . .
C29 C Uani 0.5172(3) 0.2838(3) -0.03494(19) 1.000 0.0261(10) . .
C30 C Uani 0.4854(4) 0.3106(4) 0.0538(2) 1.000 0.0243(14) . .
C31 C Uani 0.3552(4) 0.2612(3) 0.1069(2) 1.000 0.0278(11) . .
C32 C Uani 0.1369(4) 0.3483(4) -0.1524(2) 1.000 0.0221(13) . .
C33 C Uani 0.0058(4) 0.3429(4) -0.1936(2) 1.000 0.0201(13) . .
C34 C Uani 0.0929(4) 0.4768(4) -0.3129(2) 1.000 0.0198(13) . .
C35 C Uani 0.2163(4) 0.4866(4) -0.2679(2) 1.000 0.0199(13) . .
C36 C Uani -0.0773(4) 0.3576(4) -0.3289(2) 1.000 0.0232(14) . .
O21 O Uani 0.8093(4) -0.2359(3) 0.57279(18) 1.000 0.0403(11) . .
O22 O Uani 1.0094(3) -0.2568(3) 0.62995(16) 1.000 0.0285(10) . .
O23 O Uani 0.9375(3) -0.0444(3) 0.86466(14) 1.000 0.0245(9) . .
O24 O Uani 0.7900(3) 0.1314(3) 0.85835(15) 1.000 0.0273(10) . .
O25 O Uani 0.3744(3) 0.2344(3) 0.68432(15) 1.000 0.0244(9) . .
O26 O Uani 0.4161(3) 0.1287(3) 0.57875(14) 1.000 0.0202(9) . .
N11 N Uani 0.8782(4) -0.2067(3) 0.61796(18) 1.000 0.0242(10) . .
N12 N Uani 0.8417(3) 0.0349(3) 0.83386(17) 1.000 0.0191(13) . .
C51 C Uani 0.5938(4) 0.0709(4) 0.6721(2) 1.000 0.0146(13) . .
C52 C Uani 0.6679(4) -0.0285(4) 0.6339(2) 1.000 0.0174(13) . .
C53 C Uani 0.7972(4) -0.1032(4) 0.6605(2) 1.000 0.0172(13) . .
C54 C Uani 0.8559(4) -0.0846(4) 0.7269(2) 1.000 0.0159(13) . .
C55 C Uani 0.7814(4) 0.0135(4) 0.7635(2) 1.000 0.0159(13) . .
C56 C Uani 0.6504(4) 0.0941(4) 0.7376(2) 1.000 0.0165(13) . .
C57 C Uani 0.4487(4) 0.1529(4) 0.6441(2) 1.000 0.0181(13) . .
O27 O Uani 1.5265(3) -0.4062(3) 0.73232(18) 1.000 0.0380(11) . .
O28 O Uani 1.7278(3) -0.3632(3) 0.75726(16) 1.000 0.0326(12) . .
O29 O Uani 1.5884(3) -0.0581(3) 0.94619(15) 1.000 0.0267(9) . .
O30 O Uani 1.3566(3) 0.0559(3) 0.95422(17) 1.000 0.0321(10) . .
O31 O Uani 1.0889(3) 0.1097(3) 0.72081(15) 1.000 0.0227(9) . .
O32 O Uani 1.1573(3) -0.0259(3) 0.63293(14) 1.000 0.0185(9) . .
N13 N Uani 1.5901(4) -0.3405(3) 0.75223(17) 1.000 0.0239(13) . .
N14 N Uani 1.4604(4) -0.0220(3) 0.92404(18) 1.000 0.0212(10) . .
C58 C Uani 1.2884(4) -0.0593(4) 0.7483(2) 1.000 0.0167(13) . .
C59 C Uani 1.3778(4) -0.1689(4) 0.7282(2) 1.000 0.0170(13) . .
C60 C Uani 1.4955(4) -0.2255(4) 0.7732(2) 1.000 0.0173(13) . .
C61 C Uani 1.5303(4) -0.1801(4) 0.8362(2) 1.000 0.0169(13) . .
C62 C Uani 1.4328(4) -0.0741(4) 0.8561(2) 1.000 0.0178(13) . .
C63 C Uani 1.3136(4) -0.0127(4) 0.8142(2) 1.000 0.0173(13) . .
C64 C Uani 1.1675(4) 0.0166(4) 0.6975(2) 1.000 0.0183(13) . .
O9 O Uani 0.5676(4) 0.4878(3) 0.57310(18) 1.000 0.0384(11) . .
O10 O Uani 0.3616(3) 0.5095(3) 0.52002(16) 1.000 0.0291(10) . .
O11 O Uani 0.4219(3) 0.2995(3) 0.28661(15) 1.000 0.0302(10) . .
O12 O Uani 0.5720(3) 0.1231(3) 0.28826(16) 1.000 0.0288(10) . .
O13 O Uani 0.9877(3) 0.0137(3) 0.46188(15) 1.000 0.0239(9) . .
O14 O Uani 0.9503(3) 0.1176(3) 0.56766(14) 1.000 0.0207(9) . .
N7 N Uani 0.4947(4) 0.4574(3) 0.53018(18) 1.000 0.0233(10) . .
N8 N Uani 0.5211(3) 0.2175(4) 0.31498(18) 1.000 0.0225(13) . .
C37 C Uani 0.7709(4) 0.1776(4) 0.4762(2) 1.000 0.0156(13) . .
C38 C Uani 0.6989(4) 0.2759(4) 0.5151(2) 1.000 0.0168(13) . .
C39 C Uani 0.5700(4) 0.3536(4) 0.4881(2) 1.000 0.0175(13) . .
C40 C Uani 0.5081(4) 0.3373(4) 0.4229(2) 1.000 0.0180(13) . .
C41 C Uani 0.5826(4) 0.2370(4) 0.3859(2) 1.000 0.0190(13) . .
C42 C Uani 0.7102(4) 0.1559(4) 0.4103(2) 1.000 0.0155(13) . .
C43 C Uani 0.9151(4) 0.0943(4) 0.5032(2) 1.000 0.0162(13) . .
O15 O Uani -0.1652(3) 0.6494(3) 0.41873(18) 1.000 0.0359(11) . .
O16 O Uani -0.3642(3) 0.6124(3) 0.38650(16) 1.000 0.0294(10) . .
O17 O Uani -0.2288(3) 0.3047(3) 0.20206(15) 1.000 0.0260(10) . .
O18 O Uani 0.0002(3) 0.1865(3) 0.19502(16) 1.000 0.0305(10) . .
O19 O Uani 0.2743(3) 0.1357(3) 0.42513(15) 1.000 0.0213(9) . .
O20 O Uani 0.2102(3) 0.2720(3) 0.51218(14) 1.000 0.0212(9) . .
N9 N Uani -0.2271(4) 0.5859(3) 0.39443(17) 1.000 0.0226(13) . .
N10 N Uani -0.1021(4) 0.2660(3) 0.22435(18) 1.000 0.0215(11) . .
C44 C Uani 0.0754(4) 0.3042(4) 0.3985(2) 1.000 0.0157(13) . .
C45 C Uani -0.0122(4) 0.4128(4) 0.4174(2) 1.000 0.0175(13) . .
C46 C Uani -0.1329(4) 0.4710(4) 0.3738(2) 1.000 0.0162(13) . .
C47 C Uani -0.1675(4) 0.4251(4) 0.3110(2) 1.000 0.0190(13) . .
C48 C Uani -0.0717(4) 0.3202(4) 0.2910(2) 1.000 0.0183(13) . .
C49 C Uani 0.0487(4) 0.2586(4) 0.3326(2) 1.000 0.0167(13) . .
C50 C Uani 0.1978(4) 0.2293(4) 0.4472(2) 1.000 0.0168(13) . .
H1 H Uiso 0.80040 0.78800 -0.00200 1.000 0.0240 calc R
H2 H Uiso 0.89340 0.42890 0.04730 1.000 0.0350 calc R
H3N H Uiso 1.233(4) 0.938(4) 0.439(2) 1.000 0.010(10) . .
H4 H Uiso 1.14870 0.46970 0.22820 1.000 0.0190 calc R
H11A H Uiso 1.09150 0.94260 0.06070 1.000 0.0280 calc R
H11B H Uiso 0.96850 1.05430 0.09620 1.000 0.0280 calc R
H12 H Uiso 0.85480 0.96150 0.01950 1.000 0.0240 calc R
H13A H Uiso 0.72300 0.94000 0.19240 1.000 0.0430 calc R
H13B H Uiso 0.63430 0.93920 0.11860 1.000 0.0430 calc R
H13C H Uiso 0.68070 1.05500 0.12760 1.000 0.0430 calc R
H14A H Uiso 1.13390 0.96490 0.30320 1.000 0.0220 calc R
H14B H Uiso 1.25980 0.91580 0.22610 1.000 0.0220 calc R
H15A H Uiso 1.44900 0.84360 0.31380 1.000 0.0250 calc R
H15B H Uiso 1.38100 0.98160 0.31530 1.000 0.0250 calc R
H16A H Uiso 1.21920 0.76520 0.50940 1.000 0.0250 calc R
H16B H Uiso 1.35130 0.70660 0.43840 1.000 0.0250 calc R
H17A H Uiso 1.11520 0.68930 0.41590 1.000 0.0250 calc R
H17B H Uiso 1.04080 0.82690 0.41740 1.000 0.0250 calc R
H18A H Uiso 1.51910 0.81550 0.45960 1.000 0.0360 calc R
H18B H Uiso 1.39430 0.88520 0.52830 1.000 0.0360 calc R
H18C H Uiso 1.47220 0.95530 0.44720 1.000 0.0360 calc R
H6 H Uiso 0.44150 0.80610 0.10680 1.000 0.0380 calc R
H6N H Uiso 0.146(5) 0.300(5) -0.306(3) 1.000 0.060(15) . .
H19 H Uiso 0.55000 0.44710 0.14170 1.000 0.0250 calc R
H22 H Uiso 0.19680 0.77720 -0.08180 1.000 0.0220 calc R
H29A H Uiso 0.60230 0.31730 -0.06730 1.000 0.0310 calc R
H29B H Uiso 0.54940 0.19810 -0.03580 1.000 0.0310 calc R
H30 H Uiso 0.58150 0.27620 0.07880 1.000 0.0290 calc R
H31A H Uiso 0.26080 0.29380 0.08250 1.000 0.0420 calc R
H31B H Uiso 0.33700 0.28210 0.16350 1.000 0.0420 calc R
H31C H Uiso 0.38410 0.17590 0.10890 1.000 0.0420 calc R
H32A H Uiso 0.10780 0.33560 -0.09110 1.000 0.0270 calc R
H32B H Uiso 0.23050 0.28660 -0.16930 1.000 0.0270 calc R
H33A H Uiso -0.01800 0.26580 -0.17640 1.000 0.0240 calc R
H33B H Uiso -0.08800 0.40400 -0.17590 1.000 0.0240 calc R
H34A H Uiso -0.00060 0.54100 -0.30110 1.000 0.0240 calc R
H34B H Uiso 0.13040 0.48560 -0.37370 1.000 0.0240 calc R
H35A H Uiso 0.31470 0.42980 -0.28550 1.000 0.0240 calc R
H35B H Uiso 0.23340 0.56610 -0.28220 1.000 0.0240 calc R
H36A H Uiso -0.16930 0.41930 -0.31220 1.000 0.0350 calc R
H36B H Uiso -0.10110 0.28130 -0.31250 1.000 0.0350 calc R
H36C H Uiso -0.04560 0.36960 -0.38950 1.000 0.0350 calc R
H20O H Uiso 0.323(7) 0.187(6) 0.556(3) 1.000 0.097(19) . .
H52 H Uiso 0.62910 -0.04480 0.58930 1.000 0.0210 calc R
H54 H Uiso 0.94400 -0.13800 0.74590 1.000 0.0190 calc R
H56 H Uiso 0.60200 0.16240 0.76400 1.000 0.0200 calc R
H14O H Uiso 1.070(5) 0.031(5) 0.607(3) 1.000 0.051(13) . .
H59 H Uiso 1.35860 -0.20330 0.68510 1.000 0.0210 calc R
H61 H Uiso 1.61530 -0.21910 0.86400 1.000 0.0200 calc R
H63 H Uiso 1.24990 0.06010 0.82980 1.000 0.0210 calc R
H38 H Uiso 0.73770 0.29020 0.56040 1.000 0.0200 calc R
H40 H Uiso 0.42000 0.39150 0.40450 1.000 0.0220 calc R
H42 H Uiso 0.75600 0.08760 0.38370 1.000 0.0190 calc R
H45 H Uiso 0.00940 0.44760 0.45950 1.000 0.0210 calc R
H47 H Uiso -0.25280 0.46410 0.28340 1.000 0.0230 calc R
H49 H Uiso 0.11250 0.18620 0.31640 1.000 0.0200 calc R


#===============================================================================

# 10. MOLECULAR GEOMETRY

_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
F1 C5 1.360(4) . . yes
F2 C23 1.357(4) . . yes
O1 C10 1.208(5) . . yes
O2 C10 1.341(6) . . yes
O3 C3 1.262(6) . . yes
O4 C11 1.449(4) . . yes
O4 C7 1.366(5) . . yes
O2 H2 0.8400 . . no
O5 C28 1.218(5) . . yes
O6 C28 1.325(6) . . yes
O7 C21 1.264(6) . . yes
O8 C25 1.364(5) . . yes
O8 C29 1.447(4) . . yes
O6 H6 0.8400 . . no
O21 N11 1.219(5) . . yes
O22 N11 1.222(5) . . yes
O23 N12 1.217(4) . . yes
O24 N12 1.229(5) . . yes
O25 C57 1.238(5) . . yes
O26 C57 1.277(4) . . yes
O26 H20O 1.03(7) . . no
O27 N13 1.222(5) . . yes
O28 N13 1.228(5) . . yes
O29 N14 1.236(5) . . yes
O30 N14 1.224(5) . . yes
O31 C64 1.226(6) . . yes
O32 C64 1.291(5) . . yes
O32 H14O 1.01(5) . . no
O9 N7 1.225(5) . . yes
O10 N7 1.234(5) . . yes
O11 N8 1.236(5) . . yes
O12 N8 1.222(6) . . yes
O13 C43 1.237(5) . . yes
O14 C43 1.270(4) . . yes
N1 C8 1.401(5) . . yes
N1 C1 1.343(5) . . yes
N1 C12 1.482(6) . . yes
N2 C6 1.392(5) . . yes
N2 C14 1.461(6) . . yes
N2 C17 1.480(4) . . yes
N3 C18 1.485(5) . . yes
N3 C15 1.501(4) . . yes
N3 C16 1.498(6) . . yes
O15 N9 1.226(5) . . yes
O16 N9 1.232(5) . . yes
O17 N10 1.228(5) . . yes
O18 N10 1.224(5) . . yes
O19 C50 1.219(6) . . yes
O20 C50 1.306(5) . . yes
N3 H3N 0.83(4) . . no
N4 C19 1.339(5) . . yes
N4 C30 1.488(6) . . yes
N4 C26 1.407(5) . . yes
N5 C32 1.461(6) . . yes
N5 C24 1.403(5) . . yes
N5 C35 1.456(4) . . yes
N6 C34 1.503(6) . . yes
N6 C33 1.506(4) . . yes
N6 C36 1.499(5) . . yes
N6 H6N 1.00(5) . . no
N11 C53 1.472(6) . . yes
N12 C55 1.473(5) . . yes
N13 C60 1.468(6) . . yes
N14 C62 1.472(5) . . yes
N7 C39 1.463(6) . . yes
N8 C41 1.478(5) . . yes
C1 C2 1.367(7) . . no
C2 C10 1.489(6) . . no
C2 C3 1.435(5) . . no
C3 C9 1.455(6) . . no
C4 C9 1.422(5) . . no
C4 C5 1.352(6) . . no
C5 C6 1.418(7) . . no
C6 C7 1.400(5) . . no
C7 C8 1.415(6) . . no
C8 C9 1.389(7) . . no
N9 C46 1.464(6) . . yes
N10 C48 1.481(5) . . yes
C11 C12 1.507(5) . . no
C12 C13 1.518(5) . . no
C14 C15 1.510(5) . . no
C16 C17 1.515(5) . . no
C1 H1 0.9500 . . no
C4 H4 0.9500 . . no
C11 H11A 0.9900 . . no
C11 H11B 0.9900 . . no
C12 H12 1.0000 . . no
C13 H13A 0.9800 . . no
C13 H13C 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
C16 H16A 0.9900 . . no
C16 H16B 0.9900 . . no
C17 H17B 0.9900 . . no
C17 H17A 0.9900 . . no
C18 H18B 0.9800 . . no
C18 H18C 0.9800 . . no
C18 H18A 0.9800 . . no
C19 C20 1.362(7) . . no
C20 C28 1.492(5) . . no
C20 C21 1.446(5) . . no
C21 C27 1.447(6) . . no
C22 C23 1.368(6) . . no
C22 C27 1.401(5) . . no
C23 C24 1.384(7) . . no
C24 C25 1.406(5) . . no
C25 C26 1.403(6) . . no
C26 C27 1.412(7) . . no
C29 C30 1.510(5) . . no
C30 C31 1.523(5) . . no
C32 C33 1.516(5) . . no
C34 C35 1.512(5) . . no
C19 H19 0.9500 . . no
C22 H22 0.9500 . . no
C29 H29A 0.9900 . . no
C29 H29B 0.9900 . . no
C30 H30 1.0000 . . no
C31 H31A 0.9800 . . no
C31 H31B 0.9800 . . no
C31 H31C 0.9800 . . no
C32 H32B 0.9900 . . no
C32 H32A 0.9900 . . no
C33 H33A 0.9900 . . no
C33 H33B 0.9900 . . no
C34 H34A 0.9900 . . no
C34 H34B 0.9900 . . no
C35 H35A 0.9900 . . no
C35 H35B 0.9900 . . no
C36 H36B 0.9800 . . no
C36 H36C 0.9800 . . no
C36 H36A 0.9800 . . no
C51 C56 1.391(5) . . no
C51 C52 1.386(6) . . no
C51 C57 1.519(6) . . no
C52 C53 1.371(6) . . no
C53 C54 1.392(5) . . no
C54 C55 1.361(6) . . no
C55 C56 1.405(6) . . no
C52 H52 0.9500 . . no
C54 H54 0.9500 . . no
C56 H56 0.9500 . . no
C58 C64 1.519(6) . . no
C58 C59 1.397(6) . . no
C58 C63 1.393(5) . . no
C59 C60 1.384(6) . . no
C60 C61 1.384(5) . . no
C61 C62 1.384(6) . . no
C62 C63 1.376(6) . . no
C59 H59 0.9500 . . no
C61 H61 0.9500 . . no
C63 H63 0.9500 . . no
C37 C38 1.378(6) . . no
C37 C42 1.411(5) . . no
C37 C43 1.512(6) . . no
C38 C39 1.384(6) . . no
C39 C40 1.381(5) . . no
C40 C41 1.385(6) . . no
C41 C42 1.376(6) . . no
C38 H38 0.9500 . . no
C40 H40 0.9500 . . no
C42 H42 0.9500 . . no
C44 C45 1.378(6) . . no
C44 C49 1.393(5) . . no
C44 C50 1.505(6) . . no
C45 C46 1.395(6) . . no
C46 C47 1.384(5) . . no
C47 C48 1.369(6) . . no
C48 C49 1.382(6) . . no
C45 H45 0.9500 . . no
C47 H47 0.9500 . . no
C49 H49 0.9500 . . 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
C7 O4 C11 113.1(3) . . . yes
C10 O2 H2 110.00 . . . no
C25 O8 C29 113.0(3) . . . yes
C28 O6 H6 110.00 . . . no
C57 O26 H20O 115(3) . . . no
C64 O32 H14O 107(3) . . . no
C8 N1 C12 119.1(3) . . . yes
C1 N1 C8 120.1(4) . . . yes
C1 N1 C12 120.7(3) . . . yes
C6 N2 C14 122.5(3) . . . yes
C14 N2 C17 111.7(3) . . . yes
C6 N2 C17 117.1(3) . . . yes
C15 N3 C16 110.2(3) . . . yes
C16 N3 C18 110.6(3) . . . yes
C15 N3 C18 111.8(3) . . . yes
C16 N3 H3N 107(3) . . . no
C18 N3 H3N 108(3) . . . no
C15 N3 H3N 110(2) . . . no
C19 N4 C30 122.5(3) . . . yes
C26 N4 C30 117.8(3) . . . yes
C19 N4 C26 119.7(4) . . . yes
C24 N5 C32 120.4(3) . . . yes
C24 N5 C35 118.8(3) . . . yes
C32 N5 C35 113.0(3) . . . yes
C33 N6 C34 109.9(3) . . . yes
C33 N6 C36 110.5(3) . . . yes
C34 N6 C36 110.4(3) . . . yes
C34 N6 H6N 106(3) . . . no
C36 N6 H6N 109(3) . . . no
C33 N6 H6N 111(3) . . . no
O21 N11 O22 124.7(4) . . . yes
O21 N11 C53 117.4(4) . . . yes
O22 N11 C53 118.0(3) . . . yes
O23 N12 O24 124.3(3) . . . yes
O24 N12 C55 117.6(3) . . . yes
O23 N12 C55 118.0(3) . . . yes
O27 N13 O28 125.3(4) . . . yes
O28 N13 C60 116.6(3) . . . yes
O27 N13 C60 118.1(4) . . . yes
O29 N14 C62 117.9(3) . . . yes
O30 N14 C62 118.3(3) . . . yes
O29 N14 O30 123.8(3) . . . yes
O9 N7 O10 123.8(4) . . . yes
O10 N7 C39 118.0(3) . . . yes
O9 N7 C39 118.2(4) . . . yes
O12 N8 C41 118.4(4) . . . yes
O11 N8 C41 116.8(4) . . . yes
O11 N8 O12 124.8(3) . . . yes
N1 C1 C2 123.5(3) . . . yes
C3 C2 C10 121.3(4) . . . no
C1 C2 C3 120.1(4) . . . no
C1 C2 C10 118.6(3) . . . no
C2 C3 C9 115.7(4) . . . no
O3 C3 C2 122.9(4) . . . yes
O3 C3 C9 121.5(3) . . . yes
C5 C4 C9 118.4(4) . . . no
F1 C5 C4 118.5(4) . . . yes
C4 C5 C6 125.0(4) . . . no
F1 C5 C6 116.5(3) . . . yes
N2 C6 C5 118.6(3) . . . yes
C5 C6 C7 116.1(4) . . . no
N2 C6 C7 125.3(4) . . . yes
O4 C7 C6 118.7(4) . . . yes
C6 C7 C8 120.2(4) . . . no
O4 C7 C8 121.1(3) . . . yes
C7 C8 C9 121.4(3) . . . no
N1 C8 C9 119.3(3) . . . yes
N1 C8 C7 119.2(4) . . . yes
C3 C9 C4 119.8(4) . . . no
C4 C9 C8 118.9(4) . . . no
O15 N9 C46 118.2(4) . . . yes
C3 C9 C8 121.3(3) . . . no
O15 N9 O16 124.1(4) . . . yes
O16 N9 C46 117.7(3) . . . yes
O2 C10 C2 115.4(3) . . . yes
O1 C10 O2 120.9(4) . . . yes
O1 C10 C2 123.6(4) . . . yes
O18 N10 C48 118.2(3) . . . yes
O17 N10 O18 124.5(3) . . . yes
O17 N10 C48 117.3(3) . . . yes
O4 C11 C12 109.7(3) . . . yes
N1 C12 C13 110.4(3) . . . yes
N1 C12 C11 107.3(3) . . . yes
C11 C12 C13 113.1(3) . . . no
N2 C14 C15 108.3(3) . . . yes
N3 C15 C14 111.0(3) . . . yes
N3 C16 C17 112.1(3) . . . yes
N2 C17 C16 109.4(3) . . . yes
C2 C1 H1 118.00 . . . no
N1 C1 H1 118.00 . . . no
C9 C4 H4 121.00 . . . no
C5 C4 H4 121.00 . . . no
C12 C11 H11A 110.00 . . . no
O4 C11 H11B 110.00 . . . no
H11A C11 H11B 108.00 . . . no
C12 C11 H11B 110.00 . . . no
O4 C11 H11A 110.00 . . . no
C13 C12 H12 109.00 . . . no
N1 C12 H12 109.00 . . . no
C11 C12 H12 109.00 . . . no
C12 C13 H13C 109.00 . . . no
H13A C13 H13B 109.00 . . . no
C12 C13 H13A 109.00 . . . no
H13B C13 H13C 110.00 . . . no
C12 C13 H13B 110.00 . . . no
H13A C13 H13C 109.00 . . . no
H14A C14 H14B 108.00 . . . no
C15 C14 H14A 110.00 . . . no
N2 C14 H14A 110.00 . . . no
C15 C14 H14B 110.00 . . . no
N2 C14 H14B 110.00 . . . no
N3 C15 H15B 109.00 . . . no
C14 C15 H15A 109.00 . . . no
C14 C15 H15B 109.00 . . . no
H15A C15 H15B 108.00 . . . no
N3 C15 H15A 109.00 . . . no
H16A C16 H16B 108.00 . . . no
N3 C16 H16B 109.00 . . . no
C17 C16 H16A 109.00 . . . no
C17 C16 H16B 109.00 . . . no
N3 C16 H16A 109.00 . . . no
H17A C17 H17B 108.00 . . . no
C16 C17 H17B 110.00 . . . no
N2 C17 H17A 110.00 . . . no
N2 C17 H17B 110.00 . . . no
C16 C17 H17A 110.00 . . . no
N3 C18 H18B 109.00 . . . no
H18A C18 H18B 109.00 . . . no
H18A C18 H18C 109.00 . . . no
N3 C18 H18A 109.00 . . . no
N3 C18 H18C 110.00 . . . no
H18B C18 H18C 109.00 . . . no
N4 C19 C20 123.7(4) . . . yes
C19 C20 C28 119.0(3) . . . no
C21 C20 C28 120.6(4) . . . no
C19 C20 C21 120.4(4) . . . no
O7 C21 C20 122.9(4) . . . yes
C20 C21 C27 116.1(4) . . . no
O7 C21 C27 121.0(3) . . . yes
C23 C22 C27 118.5(4) . . . no
F2 C23 C24 117.4(3) . . . yes
C22 C23 C24 124.7(4) . . . no
F2 C23 C22 117.9(4) . . . yes
N5 C24 C25 123.4(4) . . . yes
C23 C24 C25 117.1(4) . . . no
N5 C24 C23 119.5(3) . . . yes
O8 C25 C24 118.3(3) . . . yes
C24 C25 C26 119.7(4) . . . no
O8 C25 C26 122.0(3) . . . yes
N4 C26 C27 119.9(3) . . . yes
N4 C26 C25 119.3(4) . . . yes
C25 C26 C27 120.8(4) . . . no
C22 C27 C26 118.8(4) . . . no
C21 C27 C22 121.2(4) . . . no
C21 C27 C26 120.1(3) . . . no
O5 C28 C20 122.5(4) . . . yes
O6 C28 C20 115.5(3) . . . yes
O5 C28 O6 122.0(4) . . . yes
O8 C29 C30 109.9(3) . . . yes
C29 C30 C31 112.2(3) . . . no
N4 C30 C31 111.7(3) . . . yes
N4 C30 C29 106.1(3) . . . yes
N5 C32 C33 108.4(3) . . . yes
N6 C33 C32 109.6(3) . . . yes
N6 C34 C35 111.8(3) . . . yes
N5 C35 C34 109.6(3) . . . yes
C20 C19 H19 118.00 . . . no
N4 C19 H19 118.00 . . . no
C23 C22 H22 121.00 . . . no
C27 C22 H22 121.00 . . . no
H29A C29 H29B 108.00 . . . no
O8 C29 H29B 110.00 . . . no
C30 C29 H29B 110.00 . . . no
O8 C29 H29A 110.00 . . . no
C30 C29 H29A 110.00 . . . no
C31 C30 H30 109.00 . . . no
C29 C30 H30 109.00 . . . no
N4 C30 H30 109.00 . . . no
H31B C31 H31C 110.00 . . . no
H31A C31 H31C 109.00 . . . no
C30 C31 H31C 109.00 . . . no
C30 C31 H31A 109.00 . . . no
H31A C31 H31B 109.00 . . . no
C30 C31 H31B 109.00 . . . no
N5 C32 H32B 110.00 . . . no
C33 C32 H32A 110.00 . . . no
H32A C32 H32B 108.00 . . . no
C33 C32 H32B 110.00 . . . no
N5 C32 H32A 110.00 . . . no
C32 C33 H33B 110.00 . . . no
C32 C33 H33A 110.00 . . . no
N6 C33 H33B 110.00 . . . no
H33A C33 H33B 108.00 . . . no
N6 C33 H33A 110.00 . . . no
H34A C34 H34B 108.00 . . . no
N6 C34 H34A 109.00 . . . no
C35 C34 H34A 109.00 . . . no
N6 C34 H34B 109.00 . . . no
C35 C34 H34B 109.00 . . . no
H35A C35 H35B 108.00 . . . no
N5 C35 H35B 110.00 . . . no
C34 C35 H35B 110.00 . . . no
N5 C35 H35A 110.00 . . . no
C34 C35 H35A 110.00 . . . no
H36B C36 H36C 109.00 . . . no
N6 C36 H36B 109.00 . . . no
H36A C36 H36C 109.00 . . . no
N6 C36 H36C 109.00 . . . no
H36A C36 H36B 109.00 . . . no
N6 C36 H36A 109.00 . . . no
C56 C51 C57 119.9(4) . . . no
C52 C51 C56 119.9(4) . . . no
C52 C51 C57 120.2(3) . . . no
C51 C52 C53 119.9(3) . . . no
N11 C53 C52 119.6(3) . . . yes
C52 C53 C54 122.2(4) . . . no
N11 C53 C54 118.2(4) . . . yes
C53 C54 C55 117.0(4) . . . no
N12 C55 C56 119.0(4) . . . yes
C54 C55 C56 123.2(3) . . . no
N12 C55 C54 117.9(4) . . . yes
C51 C56 C55 118.0(4) . . . no
O25 C57 O26 126.3(4) . . . yes
O25 C57 C51 119.5(3) . . . yes
O26 C57 C51 114.2(4) . . . yes
C53 C52 H52 120.00 . . . no
C51 C52 H52 120.00 . . . no
C53 C54 H54 122.00 . . . no
C55 C54 H54 121.00 . . . no
C51 C56 H56 121.00 . . . no
C55 C56 H56 121.00 . . . no
C63 C58 C64 117.2(4) . . . no
C59 C58 C64 122.3(3) . . . no
C59 C58 C63 120.4(4) . . . no
C58 C59 C60 117.6(4) . . . no
N13 C60 C61 118.0(4) . . . yes
C59 C60 C61 124.1(4) . . . no
N13 C60 C59 117.9(3) . . . yes
C60 C61 C62 115.5(4) . . . no
N14 C62 C63 117.9(4) . . . yes
N14 C62 C61 118.5(3) . . . yes
C61 C62 C63 123.6(4) . . . no
C58 C63 C62 118.7(4) . . . no
O32 C64 C58 115.1(4) . . . yes
O31 C64 C58 118.7(3) . . . yes
O31 C64 O32 126.2(4) . . . yes
C60 C59 H59 121.00 . . . no
C58 C59 H59 121.00 . . . no
C62 C61 H61 122.00 . . . no
C60 C61 H61 122.00 . . . no
C62 C63 H63 121.00 . . . no
C58 C63 H63 121.00 . . . no
C38 C37 C43 120.3(3) . . . no
C38 C37 C42 119.5(4) . . . no
C42 C37 C43 120.2(4) . . . no
C37 C38 C39 119.8(3) . . . no
N7 C39 C40 118.1(4) . . . yes
N7 C39 C38 119.2(3) . . . yes
C38 C39 C40 122.8(4) . . . no
C39 C40 C41 115.8(4) . . . no
N8 C41 C40 117.3(4) . . . yes
C40 C41 C42 124.3(3) . . . no
N8 C41 C42 118.4(4) . . . yes
C37 C42 C41 117.8(4) . . . no
O13 C43 C37 119.3(3) . . . yes
O13 C43 O14 126.5(4) . . . yes
O14 C43 C37 114.2(4) . . . yes
C39 C38 H38 120.00 . . . no
C37 C38 H38 120.00 . . . no
C39 C40 H40 122.00 . . . no
C41 C40 H40 122.00 . . . no
C41 C42 H42 121.00 . . . no
C37 C42 H42 121.00 . . . no
C45 C44 C49 119.4(4) . . . no
C45 C44 C50 123.2(3) . . . no
C49 C44 C50 117.4(4) . . . no
C44 C45 C46 119.1(4) . . . no
N9 C46 C45 119.1(3) . . . yes
N9 C46 C47 118.1(4) . . . yes
C45 C46 C47 122.8(4) . . . no
C46 C47 C48 116.1(4) . . . no
N10 C48 C47 119.0(3) . . . yes
N10 C48 C49 117.6(4) . . . yes
C47 C48 C49 123.4(4) . . . no
C44 C49 C48 119.1(4) . . . no
O19 C50 O20 125.5(4) . . . yes
O19 C50 C44 119.5(3) . . . yes
O20 C50 C44 115.0(4) . . . yes
C44 C45 H45 120.00 . . . no
C46 C45 H45 120.00 . . . no
C46 C47 H47 122.00 . . . no
C48 C47 H47 122.00 . . . no
C44 C49 H49 120.00 . . . no
C48 C49 H49 120.00 . . . 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
C7 O4 C11 C12 57.8(4) . . . . no
C11 O4 C7 C6 155.2(3) . . . . no
C11 O4 C7 C8 -26.0(5) . . . . no
C29 O8 C25 C26 -19.4(4) . . . . no
C29 O8 C25 C24 159.5(3) . . . . no
C25 O8 C29 C30 55.7(4) . . . . no
C1 N1 C12 C13 84.6(4) . . . . no
C1 N1 C8 C7 -178.1(3) . . . . no
C12 N1 C8 C7 -3.4(5) . . . . no
C8 N1 C12 C13 -90.0(4) . . . . no
C12 N1 C8 C9 173.9(3) . . . . no
C8 N1 C12 C11 33.7(4) . . . . no
C1 N1 C12 C11 -151.7(3) . . . . no
C1 N1 C8 C9 -0.8(5) . . . . no
C12 N1 C1 C2 -175.2(3) . . . . no
C8 N1 C1 C2 -0.6(5) . . . . no
C17 N2 C6 C7 120.5(4) . . . . no
C17 N2 C14 C15 62.1(4) . . . . no
C14 N2 C6 C7 -24.4(6) . . . . no
C6 N2 C14 C15 -151.4(3) . . . . no
C14 N2 C6 C5 152.8(3) . . . . no
C17 N2 C6 C5 -62.3(5) . . . . no
C6 N2 C17 C16 152.0(4) . . . . no
C14 N2 C17 C16 -59.5(4) . . . . no
C15 N3 C16 C17 -53.0(4) . . . . no
C18 N3 C15 C14 179.1(4) . . . . no
C16 N3 C15 C14 55.6(5) . . . . no
C18 N3 C16 C17 -177.1(3) . . . . no
C26 N4 C30 C29 36.9(4) . . . . no
C19 N4 C26 C25 176.4(3) . . . . no
C19 N4 C30 C29 -142.7(3) . . . . no
C19 N4 C26 C27 -2.9(5) . . . . no
C26 N4 C30 C31 -85.7(4) . . . . no
C30 N4 C19 C20 179.1(3) . . . . no
C30 N4 C26 C27 177.5(3) . . . . no
C26 N4 C19 C20 -0.5(5) . . . . no
C19 N4 C30 C31 94.7(4) . . . . no
C30 N4 C26 C25 -3.2(5) . . . . no
C35 N5 C24 C23 65.7(5) . . . . no
C32 N5 C24 C25 32.7(5) . . . . no
C24 N5 C35 C34 -152.5(4) . . . . no
C35 N5 C24 C25 -114.4(4) . . . . no
C32 N5 C24 C23 -147.3(4) . . . . no
C35 N5 C32 C33 -61.5(4) . . . . no
C24 N5 C32 C33 149.7(3) . . . . no
C32 N5 C35 C34 58.1(4) . . . . no
C36 N6 C33 C32 -179.5(4) . . . . no
C36 N6 C34 C35 176.8(3) . . . . no
C33 N6 C34 C35 54.6(4) . . . . no
C34 N6 C33 C32 -57.5(4) . . . . no
O21 N11 C53 C52 -15.6(5) . . . . no
O21 N11 C53 C54 164.6(4) . . . . no
O22 N11 C53 C54 -15.8(5) . . . . no
O22 N11 C53 C52 164.1(4) . . . . no
O23 N12 C55 C54 -12.1(5) . . . . no
O24 N12 C55 C54 169.0(3) . . . . no
O23 N12 C55 C56 167.6(3) . . . . no
O24 N12 C55 C56 -11.4(5) . . . . no
O28 N13 C60 C61 -35.3(5) . . . . no
O28 N13 C60 C59 144.2(3) . . . . no
O27 N13 C60 C61 143.8(4) . . . . no
O27 N13 C60 C59 -36.7(5) . . . . no
O29 N14 C62 C61 17.8(5) . . . . no
O30 N14 C62 C61 -163.6(4) . . . . no
O29 N14 C62 C63 -160.4(3) . . . . no
O30 N14 C62 C63 18.3(5) . . . . no
O9 N7 C39 C38 17.9(5) . . . . no
O10 N7 C39 C38 -162.5(3) . . . . no
O9 N7 C39 C40 -162.4(4) . . . . no
O10 N7 C39 C40 17.3(5) . . . . no
O12 N8 C41 C42 9.9(5) . . . . no
O11 N8 C41 C40 9.8(5) . . . . no
O12 N8 C41 C40 -170.8(3) . . . . no
O11 N8 C41 C42 -169.5(3) . . . . no
N1 C1 C2 C3 1.6(6) . . . . no
N1 C1 C2 C10 178.2(3) . . . . no
C1 C2 C10 O1 2.6(6) . . . . no
C1 C2 C3 O3 178.7(4) . . . . no
C3 C2 C10 O1 179.1(4) . . . . no
C3 C2 C10 O2 -0.5(5) . . . . no
C1 C2 C10 O2 -177.0(3) . . . . no
C1 C2 C3 C9 -1.1(5) . . . . no
C10 C2 C3 C9 -177.6(3) . . . . no
C10 C2 C3 O3 2.2(6) . . . . no
O3 C3 C9 C8 180.0(3) . . . . no
O3 C3 C9 C4 -0.5(5) . . . . no
C2 C3 C9 C4 179.3(3) . . . . no
C2 C3 C9 C8 -0.3(5) . . . . no
C9 C4 C5 C6 -0.7(6) . . . . no
C9 C4 C5 F1 -178.6(3) . . . . no
C5 C4 C9 C3 -177.9(3) . . . . no
C5 C4 C9 C8 1.7(5) . . . . no
F1 C5 C6 N2 -0.4(5) . . . . no
F1 C5 C6 C7 177.1(3) . . . . no
C4 C5 C6 C7 -0.8(6) . . . . no
C4 C5 C6 N2 -178.2(3) . . . . no
N2 C6 C7 C8 178.6(3) . . . . no
N2 C6 C7 O4 -2.6(6) . . . . no
C5 C6 C7 O4 -179.9(3) . . . . no
C5 C6 C7 C8 1.3(5) . . . . no
C6 C7 C8 N1 176.8(3) . . . . no
O4 C7 C8 N1 -2.0(5) . . . . no
O4 C7 C8 C9 -179.2(3) . . . . no
C6 C7 C8 C9 -0.4(6) . . . . no
N1 C8 C9 C4 -178.4(3) . . . . no
C7 C8 C9 C4 -1.1(5) . . . . no
C7 C8 C9 C3 178.4(3) . . . . no
N1 C8 C9 C3 1.2(5) . . . . no
O16 N9 C46 C45 -148.0(3) . . . . no
O15 N9 C46 C45 31.7(5) . . . . no
O15 N9 C46 C47 -147.9(3) . . . . no
O16 N9 C46 C47 32.4(5) . . . . no
O17 N10 C48 C49 162.2(3) . . . . no
O18 N10 C48 C47 164.9(3) . . . . no
O17 N10 C48 C47 -14.7(5) . . . . no
O18 N10 C48 C49 -18.1(5) . . . . no
O4 C11 C12 N1 -60.1(3) . . . . no
O4 C11 C12 C13 61.9(4) . . . . no
N2 C14 C15 N3 -59.8(4) . . . . no
N3 C16 C17 N2 54.3(4) . . . . no
N4 C19 C20 C28 -176.9(3) . . . . no
N4 C19 C20 C21 2.1(6) . . . . no
C19 C20 C28 O6 176.8(3) . . . . no
C19 C20 C21 O7 -179.3(4) . . . . no
C28 C20 C21 C27 178.6(3) . . . . no
C28 C20 C21 O7 -0.3(6) . . . . no
C19 C20 C21 C27 -0.4(5) . . . . no
C21 C20 C28 O5 179.8(3) . . . . no
C19 C20 C28 O5 -1.2(6) . . . . no
C21 C20 C28 O6 -2.2(5) . . . . no
O7 C21 C27 C26 176.0(3) . . . . no
O7 C21 C27 C22 -2.3(6) . . . . no
C20 C21 C27 C26 -2.9(5) . . . . no
C20 C21 C27 C22 178.7(3) . . . . no
C23 C22 C27 C21 179.2(3) . . . . no
C27 C22 C23 F2 177.5(3) . . . . no
C27 C22 C23 C24 -2.0(6) . . . . no
C23 C22 C27 C26 0.8(5) . . . . no
C22 C23 C24 C25 -1.4(6) . . . . no
C22 C23 C24 N5 178.5(3) . . . . no
F2 C23 C24 C25 179.2(3) . . . . no
F2 C23 C24 N5 -0.9(5) . . . . no
N5 C24 C25 C26 -174.0(3) . . . . no
N5 C24 C25 O8 7.1(5) . . . . no
C23 C24 C25 O8 -173.0(3) . . . . no
C23 C24 C25 C26 5.9(5) . . . . no
C24 C25 C26 N4 173.5(3) . . . . no
C24 C25 C26 C27 -7.2(5) . . . . no
O8 C25 C26 C27 171.7(3) . . . . no
O8 C25 C26 N4 -7.6(5) . . . . no
N4 C26 C27 C21 4.6(5) . . . . no
C25 C26 C27 C21 -174.7(3) . . . . no
C25 C26 C27 C22 3.7(5) . . . . no
N4 C26 C27 C22 -177.0(3) . . . . no
O8 C29 C30 N4 -62.9(3) . . . . no
O8 C29 C30 C31 59.4(4) . . . . no
N5 C32 C33 N6 60.0(4) . . . . no
N6 C34 C35 N5 -53.8(4) . . . . no
C57 C51 C56 C55 177.6(3) . . . . no
C52 C51 C57 O26 -7.7(5) . . . . no
C52 C51 C57 O25 172.3(4) . . . . no
C56 C51 C57 O25 -6.1(6) . . . . no
C52 C51 C56 C55 -0.9(6) . . . . no
C56 C51 C57 O26 173.8(4) . . . . no
C56 C51 C52 C53 -0.4(6) . . . . no
C57 C51 C52 C53 -178.8(3) . . . . no
C51 C52 C53 N11 -178.1(3) . . . . no
C51 C52 C53 C54 1.7(6) . . . . no
N11 C53 C54 C55 178.1(3) . . . . no
C52 C53 C54 C55 -1.7(6) . . . . no
C53 C54 C55 N12 -180.0(3) . . . . no
C53 C54 C55 C56 0.4(6) . . . . no
C54 C55 C56 C51 0.9(6) . . . . no
N12 C55 C56 C51 -178.8(3) . . . . no
C59 C58 C64 O31 177.0(4) . . . . no
C59 C58 C64 O32 -2.3(5) . . . . no
C63 C58 C64 O31 -6.4(5) . . . . no
C59 C58 C63 C62 3.2(6) . . . . no
C64 C58 C59 C60 173.4(3) . . . . no
C64 C58 C63 C62 -173.5(3) . . . . no
C63 C58 C64 O32 174.4(3) . . . . no
C63 C58 C59 C60 -3.1(6) . . . . no
C58 C59 C60 N13 -179.8(3) . . . . no
C58 C59 C60 C61 -0.4(6) . . . . no
C59 C60 C61 C62 3.5(6) . . . . no
N13 C60 C61 C62 -177.0(3) . . . . no
C60 C61 C62 C63 -3.5(6) . . . . no
C60 C61 C62 N14 178.5(3) . . . . no
N14 C62 C63 C58 178.4(3) . . . . no
C61 C62 C63 C58 0.3(6) . . . . no
C38 C37 C42 C41 1.9(6) . . . . no
C43 C37 C38 C39 177.9(3) . . . . no
C42 C37 C43 O13 7.1(6) . . . . no
C38 C37 C43 O14 6.7(5) . . . . no
C38 C37 C43 O13 -172.1(4) . . . . no
C42 C37 C38 C39 -1.4(6) . . . . no
C42 C37 C43 O14 -174.1(4) . . . . no
C43 C37 C42 C41 -177.3(3) . . . . no
C37 C38 C39 N7 179.9(4) . . . . no
C37 C38 C39 C40 0.2(6) . . . . no
C38 C39 C40 C41 0.5(6) . . . . no
N7 C39 C40 C41 -179.2(3) . . . . no
C39 C40 C41 C42 0.2(6) . . . . no
C39 C40 C41 N8 -179.1(3) . . . . no
C40 C41 C42 C37 -1.4(6) . . . . no
N8 C41 C42 C37 177.9(3) . . . . no
C45 C44 C49 C48 -4.1(6) . . . . no
C49 C44 C45 C46 4.5(6) . . . . no
C50 C44 C45 C46 -173.9(3) . . . . no
C49 C44 C50 O19 4.0(5) . . . . no
C50 C44 C49 C48 174.4(3) . . . . no
C49 C44 C50 O20 -174.9(3) . . . . no
C45 C44 C50 O20 3.5(5) . . . . no
C45 C44 C50 O19 -177.6(4) . . . . no
C44 C45 C46 C47 -1.1(6) . . . . no
C44 C45 C46 N9 179.4(3) . . . . no
C45 C46 C47 C48 -2.7(6) . . . . no
N9 C46 C47 C48 176.9(3) . . . . no
C46 C47 C48 N10 180.0(3) . . . . no
C46 C47 C48 C49 3.2(6) . . . . no
N10 C48 C49 C44 -176.7(3) . . . . no
C47 C48 C49 C44 0.1(6) . . . . 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
F1 O11 3.128(4) . 1_655 no
F1 N2 2.691(4) . . no
F1 C17 2.881(5) . . no
F1 C45 3.305(5) . 1_655 no
F2 C35 2.962(5) . . no
F2 C54 3.239(5) . 1_464 no
F2 O23 3.175(4) . 1_464 no
F2 N5 2.698(4) . . no
F1 H17A 2.3200 . . no
F1 H40 2.4600 . 1_655 no
F2 H54 2.3300 . 1_464 no
F2 H35B 2.4200 . . no
O1 C21 3.410(5) . . no
O1 O28 3.044(4) . 1_464 no
O1 C20 3.292(5) . . no
O1 C61 3.108(5) . 1_464 no
O2 C32 3.415(5) . 1_655 no
O2 C19 3.279(5) . . no
O2 O3 2.535(4) . . no
O3 O2 2.535(4) . . no
O3 N10 2.801(5) . 1_655 no
O3 O18 3.139(5) . 1_655 no
O3 C48 3.042(4) . 1_655 no
O3 O17 3.067(4) . 1_655 no
O3 C47 3.285(4) . 1_655 no
O3 C31 3.290(5) . 1_655 no
O4 N1 2.804(4) . . no
O4 C14 2.751(5) . . no
O4 N2 2.861(4) . . no
O4 O18 3.218(4) . 1_665 no
O5 O16 3.100(4) . 1_655 no
O5 C47 3.119(5) . 1_655 no
O5 C2 3.372(5) . . no
O6 C1 3.383(5) . . no
O6 C14 3.268(5) . 1_455 no
O6 O7 2.527(4) . . no
O6 C13 3.383(5) . . no
O7 O29 3.178(4) . 1_464 no
O7 C61 3.324(4) . 1_464 no
O7 O6 2.527(4) . . no
O7 C62 3.089(4) . 1_464 no
O7 C11 3.345(5) . 1_455 no
O7 N14 2.856(5) . 1_464 no
O7 O30 3.164(5) . 1_464 no
O7 C7 3.377(4) . 1_455 no
O8 N5 2.829(4) . . no
O8 N4 2.820(4) . . no
O8 C32 2.754(5) . . no
O9 O16 3.203(4) . 1_655 no
O10 C16 3.124(6) . 1_455 no
O11 O17 3.223(4) . 1_655 no
O11 F1 3.128(4) . 1_455 no
O11 O19 3.092(4) . . no
O11 C50 3.145(4) . . no
O11 C31 3.285(4) . . no
O11 C44 3.313(5) . . no
O12 O17 3.186(4) . 1_655 no
O12 C13 3.244(5) . 1_545 no
O12 O19 3.146(4) . . no
O13 C16 3.254(6) . 1_545 no
O13 C17 3.139(6) . 1_545 no
O13 N3 2.904(5) . 1_545 no
O14 C64 3.085(5) . . no
O14 O31 3.032(4) . . no
O14 O32 2.466(4) . . no
O14 C53 3.331(5) . . no
O14 C54 3.400(5) . . no
O14 C52 3.408(5) . . no
O14 C50 3.127(5) . 1_655 no
O15 C17 3.382(5) . 1_455 no
O17 O3 3.067(4) . 1_455 no
O18 O3 3.139(5) . 1_455 no
O19 N8 2.878(4) . . no
O19 O26 3.058(4) . . no
O19 O12 3.146(4) . . no
O19 O11 3.092(4) . . no
O19 C41 3.273(5) . . no
O20 C57 3.267(5) . . no
O20 C40 3.055(5) . . no
O20 O26 2.469(4) . . no
O21 O28 3.203(4) . 1_455 no
O21 O15 3.041(4) . 1_645 no
O22 C16 3.403(4) . 1_545 no
O22 C34 3.096(6) . 1_646 no
O23 C58 3.358(5) . . no
O23 F2 3.175(4) . 1_646 no
O23 C64 3.217(4) . . no
O23 O29 3.234(4) . 1_455 no
O23 O31 3.086(4) . . no
O24 O31 3.155(4) . . no
O26 C64 3.125(5) . 1_455 no
O26 O19 3.058(4) . . no
O26 C39 3.368(5) . . no
O26 C40 3.412(5) . . no
O26 O20 2.469(4) . . no
O26 C50 3.113(5) . . no
O26 C38 3.417(5) . . no
O29 O7 3.178(4) . 1_646 no
O30 O7 3.164(5) . 1_646 no
O31 C55 3.229(5) . . no
O31 O23 3.086(4) . . no
O31 O24 3.155(4) . . no
O31 O14 3.032(4) . . no
O31 N12 2.865(4) . . no
O32 C43 3.266(5) . . no
O32 C18 3.406(5) . 1_545 no
O32 C54 3.071(5) . . no
O32 O14 2.466(4) . . no
O1 H61 2.2300 . 1_464 no
O1 H1 2.5000 . . no
O2 H32A 2.7200 . 1_655 no
O3 H31A 2.5100 . 1_655 no
O3 H2 1.7700 . . no
O3 H4 2.5500 . . no
O4 H13A 2.6200 . . no
O4 H14A 2.6200 . . no
O4 H14B 2.4300 . . no
O5 H47 2.2100 . 1_655 no
O5 H19 2.4800 . . no
O6 H13B 2.5200 . . no
O6 H14B 2.6100 . 1_455 no
O7 H22 2.5600 . . no
O7 H11A 2.4600 . 1_455 no
O7 H6 1.7400 . . no
O8 H31A 2.5800 . . no
O8 H32A 2.5500 . . no
O8 H32B 2.5200 . . no
O9 H38 2.4600 . . no
O10 H40 2.4600 . . no
O10 H16B 2.5000 . 1_455 no
O11 H40 2.4000 . . no
O11 H31B 2.3800 . . no
O12 H13A 2.8100 . 1_545 no
O12 H13C 2.8200 . 1_545 no
O12 H42 2.4400 . . no
O13 H3N 2.15(4) . 1_545 no
O13 H14O 2.71(5) . . no
O13 H17B 2.3700 . 1_545 no
O13 H14A 2.7700 . 1_545 no
O13 H42 2.5700 . . no
O14 H14O 1.46(5) . . no
O14 H38 2.4200 . . no
O15 H17A 2.7200 . 1_455 no
O15 H45 2.5700 . . no
O16 H47 2.5400 . . no
O17 H2 2.9000 . 1_455 no
O17 H47 2.4600 . . no
O18 H49 2.4300 . . no
O19 H20O 2.51(6) . . no
O19 H49 2.4500 . . no
O20 H40 2.8500 . . no
O20 H45 2.5400 . . no
O20 H20O 1.45(6) . . no
O21 H52 2.4500 . . no
O22 H54 2.4700 . . no
O22 H34A 2.5100 . 1_646 no
O22 H16A 2.5000 . 1_545 no
O23 H22 2.8900 . 1_646 no
O23 H54 2.4100 . . no
O23 H12 2.5200 . 1_546 no
O24 H56 2.4600 . . no
O25 H56 2.5600 . . no
O26 H52 2.4300 . . no
O27 H59 2.5800 . . no
O27 H35B 2.8500 . 1_646 no
O28 H61 2.5500 . . no
O29 H61 2.4800 . . no
O30 H63 2.4400 . . no
O31 H63 2.4500 . . no
O32 H54 2.8600 . . no
O32 H59 2.5500 . . no
O32 H18B 2.5800 . 1_545 no
N1 O4 2.804(4) . . no
N2 N3 2.867(5) . . no
N2 F1 2.691(4) . . no
N2 O4 2.861(4) . . no
N3 O13 2.904(5) . 1_565 no
N3 O19 2.940(5) . 1_665 no
N3 N2 2.867(5) . . no
N4 O8 2.820(4) . . no
N5 O8 2.829(4) . . no
N5 N6 2.851(5) . . no
N5 F2 2.698(4) . . no
N6 O25 2.904(5) . 1_554 no
N6 N5 2.851(5) . . no
N6 O31 2.931(5) . 1_454 no
N7 O16 3.049(4) . 1_655 no
N8 O19 2.878(4) . . no
N8 O17 2.949(4) . 1_655 no
N8 C50 3.277(5) . . no
N10 O3 2.801(5) . 1_455 no
N11 O28 3.057(4) . 1_455 no
N12 O29 2.999(4) . 1_455 no
N12 O31 2.865(4) . . no
N12 C64 3.323(5) . . no
N14 O7 2.856(5) . 1_646 no
C1 C22 3.431(5) . 1_655 no
C1 C28 3.555(5) . . no
C1 O6 3.383(5) . . no
C1 O29 3.348(5) . 1_464 no
C2 C23 3.476(5) . 1_655 no
C2 O5 3.372(5) . . no
C2 C22 3.527(5) . 1_655 no
C2 C28 3.410(5) . . no
C3 C26 3.580(5) . 1_655 no
C3 C27 3.592(5) . 1_655 no
C4 C47 3.383(6) . 1_655 no
C4 C19 3.502(5) . 1_655 no
C4 C45 3.547(5) . 1_655 no
C4 C20 3.522(5) . 1_655 no
C4 C46 3.293(5) . 1_655 no
C5 C20 3.476(5) . 1_655 no
C5 C28 3.563(5) . 1_655 no
C6 C28 3.564(6) . 1_655 no
C7 O7 3.377(4) . 1_655 no
C7 C13 3.453(6) . . no
C8 C21 3.414(5) . 1_655 no
C9 C27 3.467(5) . 1_655 no
C9 C21 3.532(5) . 1_655 no
C10 C20 3.348(5) . . no
C10 C28 3.494(5) . . no
C10 C19 3.458(5) . . no
C11 O7 3.345(5) . 1_655 no
C11 O18 3.297(5) . 1_665 no
C13 O12 3.244(5) . 1_565 no
C13 C7 3.453(6) . . no
C13 O6 3.383(5) . . no
C14 O4 2.751(5) . . no
C14 O6 3.268(5) . 1_655 no
C15 O19 3.245(6) . 1_665 no
C16 O10 3.124(6) . 1_655 no
C16 O13 3.254(6) . 1_565 no
C16 O22 3.403(4) . 1_565 no
C17 F1 2.881(5) . . no
C17 O15 3.382(5) . 1_655 no
C17 O13 3.139(6) . 1_565 no
C18 O19 2.987(6) . 1_665 no
C18 O32 3.406(5) . 1_565 no
C19 C4 3.502(5) . 1_455 no
C19 C10 3.458(5) . . no
C19 O17 3.414(5) . 1_655 no
C19 O2 3.279(5) . . no
C20 C10 3.348(5) . . no
C20 O1 3.292(5) . . no
C20 C4 3.522(5) . 1_455 no
C20 C5 3.476(5) . 1_455 no
C21 C8 3.414(5) . 1_455 no
C21 O1 3.410(5) . . no
C21 C9 3.532(5) . 1_455 no
C22 C1 3.431(5) . 1_455 no
C22 C2 3.527(5) . 1_455 no
C22 C59 3.549(5) . 1_464 no
C22 C60 3.330(5) . 1_464 no
C22 C61 3.458(6) . 1_464 no
C23 C2 3.476(5) . 1_455 no
C25 C31 3.369(5) . . no
C26 C3 3.580(5) . 1_455 no
C27 C3 3.592(5) . 1_455 no
C27 C9 3.467(5) . 1_455 no
C28 C2 3.410(5) . . no
C28 C6 3.564(6) . 1_455 no
C28 C1 3.555(5) . . no
C28 C10 3.494(5) . . no
C28 C5 3.563(5) . 1_455 no
C29 O24 3.075(5) . 1_554 no
C31 O3 3.290(5) . 1_455 no
C31 O11 3.285(4) . . no
C31 C25 3.369(5) . . no
C32 O8 2.754(5) . . no
C32 O25 3.331(5) . 1_554 no
C32 O2 3.415(5) . 1_455 no
C33 O31 3.191(6) . 1_454 no
C34 O25 3.304(6) . 1_554 no
C34 O22 3.096(6) . 1_464 no
C34 O10 3.343(5) . 1_554 no
C35 F2 2.962(5) . . no
C35 O25 3.133(6) . 1_554 no
C36 O20 3.386(5) . 1_554 no
C36 O31 2.997(6) . 1_454 no
C37 C49 3.333(5) . 1_655 no
C37 C52 3.440(6) . . no
C37 C44 3.450(6) . 1_655 no
C37 C51 3.506(5) . . no
C37 C48 3.478(5) . 1_655 no
C38 C45 3.465(6) . 1_655 no
C38 O26 3.417(5) . . no
C38 C51 3.431(6) . . no
C38 C57 3.275(5) . . no
C38 C46 3.452(6) . 1_655 no
C39 C57 3.438(6) . . no
C39 O26 3.368(5) . . no
C39 O16 3.411(5) . 1_655 no
C39 C47 3.527(5) . 1_655 no
C39 C46 3.466(6) . 1_655 no
C40 C47 3.481(5) . 1_655 no
C40 C50 3.358(6) . . no
C40 O20 3.055(5) . . no
C40 O26 3.412(5) . . no
C41 C48 3.550(6) . 1_655 no
C41 C50 3.475(6) . . no
C41 C47 3.546(6) . 1_655 no
C41 O19 3.273(5) . . no
C41 O17 3.260(4) . 1_655 no
C42 C49 3.559(6) . 1_655 no
C42 N10 3.437(5) . 1_655 no
C42 C48 3.311(6) . 1_655 no
C43 C53 3.414(6) . . no
C43 O32 3.266(5) . . no
C43 O19 3.409(5) . 1_655 no
C43 C52 3.267(5) . . no
C43 C44 3.313(6) . 1_655 no
C43 C49 3.363(5) . 1_655 no
C43 C50 3.313(6) . 1_655 no
C44 O11 3.313(5) . . no
C45 C4 3.547(5) . 1_455 no
C45 F1 3.305(5) . 1_455 no
C46 C4 3.293(5) . 1_455 no
C47 O3 3.285(4) . 1_455 no
C47 C4 3.383(6) . 1_455 no
C48 O3 3.042(4) . 1_455 no
C50 N8 3.277(5) . . no
C50 C41 3.475(6) . . no
C50 C40 3.358(6) . . no
C50 O26 3.113(5) . . no
C50 O11 3.145(4) . . no
C51 C37 3.506(5) . . no
C51 C38 3.431(6) . . no
C51 C58 3.480(6) . 1_455 no
C51 C63 3.348(5) . 1_455 no
C51 C62 3.490(5) . 1_455 no
C52 C59 3.488(6) . 1_455 no
C52 C37 3.440(6) . . no
C52 C60 3.472(6) . 1_455 no
C52 C43 3.267(5) . . no
C52 O14 3.408(5) . . no
C53 C61 3.555(5) . 1_455 no
C53 C60 3.523(6) . 1_455 no
C53 O28 3.412(5) . 1_455 no
C53 O14 3.331(5) . . no
C53 C43 3.414(6) . . no
C54 F2 3.239(5) . 1_646 no
C54 C61 3.520(6) . 1_455 no
C54 O14 3.400(5) . . no
C54 C64 3.312(6) . . no
C54 O32 3.071(5) . . no
C55 C64 3.480(6) . . no
C55 C62 3.590(6) . 1_455 no
C55 O29 3.273(4) . 1_455 no
C55 O31 3.229(5) . . no
C56 C63 3.569(6) . 1_455 no
C56 C62 3.334(6) . 1_455 no
C57 O31 3.418(5) . 1_455 no
C57 C38 3.275(5) . . no
C57 C58 3.333(6) . 1_455 no
C57 C64 3.311(6) . 1_455 no
C57 O20 3.267(5) . . no
C57 C39 3.438(6) . . no
C57 C63 3.371(5) . 1_455 no
C58 O23 3.358(5) . . no
C59 C22 3.549(5) . 1_646 no
C60 C22 3.330(5) . 1_646 no
C61 C22 3.458(6) . 1_646 no
C61 O7 3.324(4) . 1_646 no
C62 O7 3.089(4) . 1_646 no
C64 C55 3.480(6) . . no
C64 N12 3.323(5) . . no
C64 C54 3.312(6) . . no
C64 O14 3.085(5) . . no
C64 O23 3.217(4) . . no
C1 H13B 2.9800 . . no
C3 H2 2.3000 . . no
C5 H17A 2.6700 . . no
C7 H13A 3.0200 . . no
C7 H14B 2.8200 . . no
C8 H11A 2.8500 . . no
C8 H13A 3.0800 . . no
C21 H6 2.2700 . . no
C23 H35B 2.7500 . . no
C25 H32A 2.8000 . . no
C25 H31A 2.9100 . . no
C26 H31A 3.0300 . . no
C26 H29A 2.8200 . . no
C36 H38 3.0700 . 1_454 no
C43 H3N 3.08(4) . 1_545 no
C43 H14O 2.34(5) . . no
C47 H4 3.0800 . 1_455 no
C48 H4 2.9800 . 1_455 no
C49 H4 3.0600 . 1_455 no
C50 H40 3.0900 . . no
C50 H20O 2.24(6) . . no
C54 H14O 2.94(5) . . no
C62 H22 3.0800 . 1_646 no
C64 H54 3.0300 . . no
H1 O29 2.4600 . 1_464 no
H1 O1 2.5000 . . no
H1 H12 2.3700 . . no
H2 C3 2.3000 . . no
H2 O17 2.9000 . 1_655 no
H2 O3 1.7700 . . no
H3N H17B 2.5900 . . no
H3N H14A 2.5300 . . no
H3N O19 2.47(5) . 1_665 no
H3N C43 3.08(4) . 1_565 no
H3N O13 2.15(4) . 1_565 no
H4 O3 2.5500 . . no
H4 C48 2.9800 . 1_655 no
H4 C49 3.0600 . 1_655 no
H4 C47 3.0800 . 1_655 no
H6 H14B 2.5900 . 1_455 no
H6 O7 1.7400 . . no
H6 C21 2.2700 . . no
H6N H35A 2.5800 . . no
H6N H32B 2.5000 . . no
H6N O25 2.00(5) . 1_554 no
H6N C57 2.88(5) . 1_554 no
H6N O31 2.43(6) . 1_454 no
H11A O7 2.4600 . 1_655 no
H11A C8 2.8500 . . no
H11B H13C 2.5700 . . no
H11B O18 2.5800 . 1_665 no
H12 H1 2.3700 . . no
H12 O23 2.5200 . 1_564 no
H13A O4 2.6200 . . no
H13A O12 2.8100 . 1_565 no
H13A C8 3.0800 . . no
H13A C7 3.0200 . . no
H13B C1 2.9800 . . no
H13B O6 2.5200 . . no
H13C O12 2.8200 . 1_565 no
H13C H30 2.6000 . 1_565 no
H13C H11B 2.5700 . . no
H14A O13 2.7700 . 1_565 no
H14A H3N 2.5300 . . no
H14A H17B 2.4600 . . no
H14A O4 2.6200 . . no
H14B O6 2.6100 . 1_655 no
H14B C7 2.8200 . . no
H14B O4 2.4300 . . no
H14B H6 2.5900 . 1_655 no
H14O C54 2.94(5) . . no
H14O O14 1.46(5) . . no
H14O C43 2.34(5) . . no
H14O O13 2.71(5) . . no
H15A H18A 2.5600 . . no
H15A H16B 2.5700 . . no
H15B O19 2.6700 . 1_665 no
H15B H18C 2.4300 . . no
H15B O12 2.6800 . 1_665 no
H16A H18B 2.5300 . . no
H16A O22 2.5000 . 1_565 no
H16B H18A 2.3800 . . no
H16B O10 2.5000 . 1_655 no
H16B H15A 2.5700 . . no
H16B O16 2.5600 . 1_755 no
H17A C5 2.6700 . . no
H17A F1 2.3200 . . no
H17A O15 2.7200 . 1_655 no
H17B H14A 2.4600 . . no
H17B H3N 2.5900 . . no
H17B O13 2.3700 . 1_565 no
H18A O16 2.7600 . 1_755 no
H18A H15A 2.5600 . . no
H18A H16B 2.3800 . . no
H18B H16A 2.5300 . . no
H18B O32 2.5800 . 1_565 no
H18C O19 2.4300 . 1_665 no
H18C H15B 2.4300 . . no
H19 H30 2.3800 . . no
H19 O5 2.4800 . . no
H19 O17 2.5100 . 1_655 no
H20O O19 2.51(6) . . no
H20O O20 1.45(6) . . no
H20O C50 2.24(6) . . no
H22 O23 2.8900 . 1_464 no
H22 C62 3.0800 . 1_464 no
H22 O7 2.5600 . . no
H29A O24 2.7200 . 1_554 no
H29A C26 2.8200 . . no
H29B H31C 2.5700 . . no
H29B O24 2.5400 . 1_554 no
H29B O30 2.8200 . 1_454 no
H30 H13C 2.6000 . 1_545 no
H30 H19 2.3800 . . no
H31A C26 3.0300 . . no
H31A O3 2.5100 . 1_455 no
H31A C25 2.9100 . . no
H31A O8 2.5800 . . no
H31B O11 2.3800 . . no
H31C H29B 2.5700 . . no
H32A O8 2.5500 . . no
H32A O2 2.7200 . 1_455 no
H32A C25 2.8000 . . no
H32B O8 2.5200 . . no
H32B O25 2.6000 . 1_554 no
H32B H35A 2.4900 . . no
H32B H6N 2.5000 . . no
H33A O31 2.6000 . 1_454 no
H33A H36B 2.4800 . . no
H33A O24 2.6200 . 1_454 no
H33B H34A 2.5500 . . no
H33B H36A 2.4800 . . no
H34A O28 2.5000 . 1_364 no
H34A O22 2.5100 . 1_464 no
H34A H33B 2.5500 . . no
H34A H36A 2.4500 . . no
H34B O10 2.5000 . 1_554 no
H34B H36C 2.4800 . . no
H35A H32B 2.4900 . . no
H35A H6N 2.5800 . . no
H35A O25 2.3700 . 1_554 no
H35B C23 2.7500 . . no
H35B O27 2.8500 . 1_464 no
H35B F2 2.4200 . . no
H36A O28 2.8700 . 1_364 no
H36A H34A 2.4500 . . no
H36A H33B 2.4800 . . no
H36B O31 2.3600 . 1_454 no
H36B O14 2.9100 . 1_454 no
H36B H33A 2.4800 . . no
H36C H45 2.5100 . 1_554 no
H36C H34B 2.4800 . . no
H36C O20 2.6600 . 1_554 no
H38 O14 2.4200 . . no
H38 O9 2.4600 . . no
H40 C50 3.0900 . . no
H40 O11 2.4000 . . no
H40 O10 2.4600 . . no
H40 F1 2.4600 . 1_455 no
H40 O20 2.8500 . . no
H42 O13 2.5700 . . no
H42 O12 2.4400 . . no
H45 O20 2.5400 . . no
H45 O15 2.5700 . . no
H47 O17 2.4600 . . no
H47 O16 2.5400 . . no
H49 O18 2.4300 . . no
H49 O19 2.4500 . . no
H52 O21 2.4500 . . no
H52 O26 2.4300 . . no
H54 F2 2.3300 . 1_646 no
H54 C64 3.0300 . . no
H54 O32 2.8600 . . no
H54 O22 2.4700 . . no
H54 O23 2.4100 . . no
H56 O25 2.5600 . . no
H56 O24 2.4600 . . no
H59 O27 2.5800 . . no
H59 O32 2.5500 . . no
H61 O29 2.4800 . . no
H61 O28 2.5500 . . no
H63 O30 2.4400 . . no
H63 O31 2.4500 . . 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
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
O2 H2 O3 0.8400 1.7700 2.535(4) 150.00 . yes
N3 H3N O13 0.83(4) 2.15(4) 2.904(5) 152(4) 1_565 yes
N3 H3N O19 0.83(4) 2.47(5) 2.940(5) 117(3) 1_665 yes
O6 H6 O7 0.8400 1.7400 2.527(4) 155.00 . yes
N6 H6N O25 1.00(5) 2.00(5) 2.904(5) 149(4) 1_554 yes
N6 H6N O31 1.00(5) 2.43(6) 2.931(5) 110(3) 1_454 yes
O32 H14O O14 1.01(5) 1.46(5) 2.466(4) 177(5) . yes
O26 H20O O19 1.03(7) 2.51(6) 3.058(4) 113(4) . yes
O26 H20O O20 1.03(7) 1.45(6) 2.469(4) 171(5) . yes
C1 H1 O1 0.9500 2.5000 2.818(5) 100.00 . yes
C1 H1 O29 0.9500 2.4600 3.348(5) 156.00 1_464 yes
C11 H11A O7 0.9900 2.4600 3.345(5) 148.00 1_655 yes
C11 H11B O18 0.9900 2.5800 3.297(5) 130.00 1_665 yes
C12 H12 O23 1.0000 2.5200 3.435(4) 151.00 1_564 yes
C13 H13B O6 0.9800 2.5200 3.383(5) 147.00 . yes
C16 H16A O22 0.9900 2.5000 3.403(4) 152.00 1_565 yes
C16 H16B O10 0.9900 2.5000 3.124(6) 121.00 1_655 yes
C16 H16B O16 0.9900 2.5600 3.482(5) 155.00 1_755 yes
C17 H17A F1 0.9900 2.3200 2.881(5) 115.00 . yes
C17 H17B O13 0.9900 2.3700 3.139(6) 133.00 1_565 yes
C18 H18B O32 0.9800 2.5800 3.406(5) 143.00 1_565 yes
C18 H18C O19 0.9800 2.4300 2.987(6) 116.00 1_665 yes
C19 H19 O5 0.9500 2.4800 2.811(5) 100.00 . yes
C19 H19 O17 0.9500 2.5100 3.414(5) 158.00 1_655 yes
C29 H29B O24 0.9900 2.5400 3.075(5) 114.00 1_554 yes
C31 H31A O3 0.9800 2.5100 3.290(5) 136.00 1_455 yes
C31 H31A O8 0.9800 2.5800 2.920(4) 100.00 . yes
C31 H31B O11 0.9800 2.3800 3.285(4) 153.00 . yes
C32 H32B O25 0.9900 2.6000 3.331(5) 131.00 1_554 yes
C34 H34A O22 0.9900 2.5100 3.096(6) 117.00 1_464 yes
C34 H34A O28 0.9900 2.5000 3.433(5) 158.00 1_364 yes
C34 H34B O10 0.9900 2.5000 3.343(5) 143.00 1_554 yes
C35 H35A O25 0.9900 2.3700 3.133(6) 133.00 1_554 yes
C35 H35B F2 0.9900 2.4200 2.962(5) 114.00 . yes
C36 H36B O31 0.9800 2.3600 2.997(6) 122.00 1_454 yes
C40 H40 F1 0.9500 2.4600 3.377(5) 162.00 1_455 yes
C54 H54 F2 0.9500 2.3300 3.239(5) 159.00 1_646 yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===END
_database_code_depnum_ccdc_archive 'CCDC 983853'
