# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 1511324'
_audit_update_record             
;
2016-10-24 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H19 N3 O6'
_chemical_formula_structural     ?
_chemical_formula_sum            'C19 H19 N3 O6'
_chemical_formula_iupac          ?
_chemical_formula_weight         385.37
_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 0.0181 0.0091 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19

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

_cell_length_a                   14.2548(8)
_cell_length_b                   24.6361(14)
_cell_length_c                   25.1330(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8826.3(9)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(3)
_cell_measurement_reflns_used    6562
_cell_measurement_theta_min      3.9560
_cell_measurement_theta_max      44.9710
_cell_special_details            
;
 ?
;

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             3232
_exptl_absorpt_coefficient_mu    0.737
_exptl_crystal_density_meas_temp ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.63641
_exptl_absorpt_correction_T_max  1.00000

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      293(3)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1285

# number of measured reflections (redundant set)
_diffrn_reflns_number            83588
_diffrn_reflns_av_R_equivalents  0.1174
_diffrn_reflns_av_sigmaI/netI    0.0763
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.52
_diffrn_reflns_theta_max         75.11
_diffrn_reflns_theta_full        80.95
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_reduction_process 
;
 ?
;

# number of unique reflections
_reflns_number_total             17527
# number of observed reflections (> n sig(I))
_reflns_number_gt                6870
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SIR2011 (Burla et al, 2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Faruggia, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'

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

# 8. REFINEMENT DATA

_refine_special_details          
;Refinement is performed without molecules of disordered solvent.
 These are treated by PLATON-SQUEEZE procedure and last least-square refinement
 cycles were performed on hkl file corrected for SQUEEZE electron density in 
 solvent accesible area. Results of SQUEEZE procedure are added in cif file., SQUEEZE
;
_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)+(0.1153P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.3(3)
_chemical_absolute_configuration syn

_refine_ls_number_reflns         17527
_refine_ls_number_parameters     1009
_refine_ls_number_restraints     408
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.1489
_refine_ls_R_factor_gt           0.0884
_refine_ls_wR_factor_ref         0.2767
_refine_ls_wR_factor_gt          0.2173
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_restrained_S_all      0.897
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.067

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N11 N 0.1008(3) -0.0433(2) 0.52621(19) 0.0902(13) Uani 1 1 d D . .
C11 C 0.1554(4) -0.0637(3) 0.5643(2) 0.1023(18) Uani 1 1 d D . .
H11 H 0.1284 -0.0716 0.5971 0.123 Uiso 1 1 calc R . .
C21 C 0.2505(4) -0.0740(3) 0.5576(3) 0.1054(19) Uani 1 1 d D . .
H21 H 0.2867 -0.0862 0.5859 0.126 Uiso 1 1 calc R . .
C31 C 0.2900(5) -0.0659(3) 0.5090(3) 0.118(2) Uani 1 1 d D . .
H31 H 0.3527 -0.0743 0.5029 0.142 Uiso 1 1 calc R . .
C41 C 0.2353(4) -0.0449(3) 0.4691(3) 0.110(2) Uani 1 1 d D . .
H41 H 0.2616 -0.0364 0.4362 0.132 Uiso 1 1 calc R . .
C51 C 0.1414(4) -0.0366(3) 0.4780(2) 0.0897(16) Uani 1 1 d D . .
N21 N 0.0781(3) -0.0176(2) 0.44130(17) 0.0893(13) Uani 1 1 d D . .
H21N H 0.0199 -0.0219 0.4493 0.107 Uiso 1 1 calc R . .
C61 C 0.0956(4) 0.0071(3) 0.3939(3) 0.1002(18) Uani 1 1 d D . .
O11 O 0.1733(3) 0.01173(18) 0.37303(15) 0.0952(12) Uani 1 1 d D . .
C71 C 0.0061(4) 0.0292(2) 0.3666(2) 0.0858(14) Uani 1 1 d D . .
H71 H -0.0467 0.0061 0.3770 0.103 Uiso 1 1 calc R . .
C711 C -0.0125(5) 0.0868(3) 0.3882(3) 0.118(2) Uani 1 1 d D . .
H71A H -0.0675 0.1015 0.3714 0.177 Uiso 1 1 calc R . .
H71B H 0.0404 0.1096 0.3806 0.177 Uiso 1 1 calc R . .
H71C H -0.0222 0.0851 0.4260 0.177 Uiso 1 1 calc R . .
N31 N 0.0111(3) 0.02963(18) 0.31064(17) 0.0821(11) Uani 1 1 d D . .
H31N H 0.0209 0.0596 0.2940 0.099 Uiso 1 1 calc R . .
C81 C 0.0005(4) -0.0164(2) 0.2835(2) 0.0887(15) Uani 1 1 d D . .
O21 O -0.0113(4) -0.05868(18) 0.3073(2) 0.1290(17) Uani 1 1 d D . .
C91 C -0.0006(4) -0.0128(2) 0.2248(2) 0.0888(15) Uani 1 1 d D . .
C101 C -0.0034(4) -0.0619(3) 0.1967(3) 0.118(2) Uani 1 1 d D . .
H101 H -0.0008 -0.0940 0.2162 0.141 Uiso 1 1 calc R . .
C111 C -0.0096(5) -0.0656(4) 0.1430(3) 0.125(3) Uani 1 1 d D . .
C121 C -0.0090(5) -0.0164(4) 0.1139(3) 0.127(3) Uani 1 1 d D . .
H121 H -0.0097 -0.0174 0.0770 0.153 Uiso 1 1 calc R . .
C131 C -0.0073(4) 0.0321(3) 0.1392(3) 0.105(2) Uani 1 1 d D . .
C141 C -0.0025(4) 0.0339(3) 0.1960(2) 0.0913(16) Uani 1 1 d D . .
H141 H -0.0006 0.0672 0.2133 0.110 Uiso 1 1 calc R . .
C151 C -0.0124(8) -0.1183(4) 0.1128(4) 0.175(6) Uani 1 1 d D . .
O31 O -0.0295(6) -0.1212(4) 0.0665(3) 0.235(5) Uani 1 1 d D . .
O41 O 0.0107(7) -0.1588(3) 0.1445(4) 0.212(4) Uani 1 1 d D . .
C161 C 0.0068(13) -0.2141(5) 0.1185(7) 0.372(13) Uani 1 1 d D . .
H16A H 0.0157 -0.2417 0.1449 0.558 Uiso 1 1 calc R . .
H16B H 0.0554 -0.2167 0.0921 0.558 Uiso 1 1 calc R . .
H16C H -0.0532 -0.2189 0.1018 0.558 Uiso 1 1 calc R . .
C181 C -0.0059(5) 0.0826(4) 0.1074(3) 0.117(2) Uani 1 1 d D . .
O51 O -0.0110(5) 0.0844(3) 0.0596(2) 0.171(3) Uani 1 1 d D . .
O61 O 0.0030(5) 0.1262(3) 0.1354(2) 0.161(2) Uani 1 1 d D . .
C191 C 0.0082(9) 0.1779(4) 0.1027(4) 0.222(6) Uani 1 1 d D . .
H19A H 0.0148 0.2085 0.1261 0.333 Uiso 1 1 calc R . .
H19B H -0.0482 0.1817 0.0822 0.333 Uiso 1 1 calc R . .
H19C H 0.0612 0.1761 0.0793 0.333 Uiso 1 1 calc R . .
N12 N 0.1291(3) 0.28073(19) 0.2013(2) 0.0890(13) Uani 1 1 d D . .
C12 C 0.0695(4) 0.3189(3) 0.1860(3) 0.113(2) Uani 1 1 d D . .
H12 H 0.0923 0.3487 0.1674 0.136 Uiso 1 1 calc R . .
C22 C -0.0264(5) 0.3159(3) 0.1970(4) 0.143(3) Uani 1 1 d D . .
H22 H -0.0668 0.3438 0.1873 0.172 Uiso 1 1 calc R . .
C32 C -0.0597(4) 0.2697(3) 0.2230(5) 0.182(5) Uani 1 1 d D . .
H32 H -0.1229 0.2665 0.2318 0.218 Uiso 1 1 calc R . .
C42 C 0.0010(5) 0.2302(3) 0.2351(4) 0.158(4) Uani 1 1 d D . .
H42 H -0.0208 0.1981 0.2503 0.189 Uiso 1 1 calc R . .
C52 C 0.0945(4) 0.2364(2) 0.2255(3) 0.0935(18) Uani 1 1 d D . .
N22 N 0.1662(3) 0.19914(18) 0.2393(2) 0.0937(14) Uani 1 1 d D . .
H22N H 0.2223 0.2075 0.2299 0.112 Uiso 1 1 calc R . .
C62 C 0.1553(3) 0.1518(2) 0.2658(2) 0.0806(14) Uani 1 1 d D . .
O12 O 0.0786(3) 0.13299(16) 0.27774(19) 0.1032(13) Uani 1 1 d D . .
C72 C 0.2452(4) 0.1250(2) 0.2834(2) 0.0866(15) Uani 1 1 d D . .
H72 H 0.2977 0.1399 0.2630 0.104 Uiso 1 1 calc R . .
C712 C 0.2593(5) 0.1381(3) 0.3426(3) 0.109(2) Uani 1 1 d D . .
H71D H 0.3165 0.1218 0.3548 0.163 Uiso 1 1 calc R . .
H71E H 0.2075 0.1241 0.3627 0.163 Uiso 1 1 calc R . .
H71F H 0.2628 0.1768 0.3472 0.163 Uiso 1 1 calc R . .
N32 N 0.2411(3) 0.06650(18) 0.2753(2) 0.0862(12) Uani 1 1 d D . .
H32N H 0.2366 0.0450 0.3021 0.103 Uiso 1 1 calc R . .
C82 C 0.2443(4) 0.0462(2) 0.2259(3) 0.0844(15) Uani 1 1 d D . .
O22 O 0.2502(3) 0.07776(17) 0.18779(18) 0.1057(12) Uani 1 1 d D . .
C92 C 0.2436(4) -0.0122(2) 0.2181(2) 0.0850(15) Uani 1 1 d D . .
C102 C 0.2361(4) -0.0330(2) 0.1659(3) 0.0960(17) Uani 1 1 d D . .
H102 H 0.2294 -0.0089 0.1377 0.115 Uiso 1 1 calc R . .
C112 C 0.2383(4) -0.0870(3) 0.1553(3) 0.0963(17) Uani 1 1 d D . .
C122 C 0.2492(4) -0.1242(3) 0.1963(3) 0.106(2) Uani 1 1 d D . .
H122 H 0.2526 -0.1611 0.1890 0.127 Uiso 1 1 calc R . .
C132 C 0.2551(4) -0.1059(2) 0.2479(3) 0.0934(18) Uani 1 1 d D . .
C142 C 0.2507(3) -0.0497(2) 0.2590(3) 0.0876(16) Uani 1 1 d D . .
H142 H 0.2525 -0.0378 0.2941 0.105 Uiso 1 1 calc R . .
C152 C 0.2284(6) -0.1112(3) 0.1011(3) 0.113(2) Uani 1 1 d D . .
O32 O 0.2369(5) -0.1570(2) 0.0884(3) 0.168(2) Uani 1 1 d D . .
O42 O 0.2080(5) -0.0720(2) 0.0659(2) 0.152(2) Uani 1 1 d D . .
C162 C 0.1914(10) -0.0891(4) 0.0098(3) 0.213(6) Uani 1 1 d D . .
H16D H 0.1775 -0.0578 -0.0116 0.319 Uiso 1 1 calc R . .
H16E H 0.1394 -0.1139 0.0085 0.319 Uiso 1 1 calc R . .
H16F H 0.2465 -0.1067 -0.0038 0.319 Uiso 1 1 calc R . .
C182 C 0.2653(5) -0.1462(3) 0.2925(3) 0.104(2) Uani 1 1 d D . .
O52 O 0.2849(3) -0.1937(2) 0.2818(2) 0.1205(16) Uani 1 1 d D . .
O62 O 0.2511(4) -0.12680(17) 0.33980(19) 0.1115(14) Uani 1 1 d D . .
C192 C 0.2545(7) -0.1664(3) 0.3835(3) 0.144(3) Uani 1 1 d D . .
H19D H 0.2427 -0.1482 0.4166 0.216 Uiso 1 1 calc R . .
H19E H 0.3153 -0.1830 0.3845 0.216 Uiso 1 1 calc R . .
H19F H 0.2076 -0.1937 0.3778 0.216 Uiso 1 1 calc R . .
N13 N 0.3538(3) 0.22121(18) 0.1902(2) 0.0885(13) Uani 1 1 d D . .
C13 C 0.4059(4) 0.1803(2) 0.1718(2) 0.0939(17) Uani 1 1 d D . .
H13 H 0.3780 0.1467 0.1662 0.113 Uiso 1 1 calc R . .
C23 C 0.5014(4) 0.1868(3) 0.1606(3) 0.110(2) Uani 1 1 d D . .
H23 H 0.5368 0.1582 0.1471 0.132 Uiso 1 1 calc R . .
C33 C 0.5413(4) 0.2367(2) 0.1700(3) 0.105(2) Uani 1 1 d D . .
H33 H 0.6045 0.2423 0.1627 0.126 Uiso 1 1 calc R . .
C43 C 0.4888(4) 0.2776(2) 0.1899(3) 0.0971(18) Uani 1 1 d D . .
H43 H 0.5155 0.3110 0.1978 0.117 Uiso 1 1 calc R . .
C53 C 0.3947(3) 0.2683(2) 0.1981(3) 0.0845(15) Uani 1 1 d D . .
N23 N 0.3295(3) 0.30859(17) 0.2156(2) 0.0901(14) Uani 1 1 d D . .
H23N H 0.2717 0.3025 0.2078 0.108 Uiso 1 1 calc R . .
C63 C 0.3465(4) 0.3556(2) 0.2431(2) 0.0817(14) Uani 1 1 d D . .
O13 O 0.4264(3) 0.37205(16) 0.25273(18) 0.0974(12) Uani 1 1 d D . .
C73 C 0.2600(4) 0.3809(2) 0.2664(2) 0.0886(16) Uani 1 1 d D . .
H73 H 0.2076 0.3737 0.2422 0.106 Uiso 1 1 calc R . .
C713 C 0.2391(5) 0.3525(3) 0.3194(3) 0.118(2) Uani 1 1 d D . .
H71G H 0.1837 0.3679 0.3350 0.176 Uiso 1 1 calc R . .
H71H H 0.2912 0.3573 0.3432 0.176 Uiso 1 1 calc R . .
H71I H 0.2294 0.3144 0.3133 0.176 Uiso 1 1 calc R . .
N33 N 0.2678(3) 0.43822(17) 0.27289(19) 0.0836(12) Uani 1 1 d D . .
H33N H 0.2809 0.4514 0.3037 0.100 Uiso 1 1 calc R . .
C83 C 0.2550(4) 0.4722(2) 0.2314(2) 0.0928(16) Uani 1 1 d D . .
O23 O 0.2456(4) 0.4523(2) 0.18667(19) 0.1260(16) Uani 1 1 d D . .
C93 C 0.2520(4) 0.5296(2) 0.2406(3) 0.0915(17) Uani 1 1 d D . .
C103 C 0.2486(4) 0.5651(3) 0.1955(3) 0.108(2) Uani 1 1 d D . .
H103 H 0.2508 0.5504 0.1615 0.130 Uiso 1 1 calc R . .
C113 C 0.2422(5) 0.6199(3) 0.2013(4) 0.135(3) Uani 1 1 d D . .
C123 C 0.2404(5) 0.6431(3) 0.2522(4) 0.123(3) Uani 1 1 d D . .
H123 H 0.2368 0.6806 0.2561 0.148 Uiso 1 1 calc R . .
C133 C 0.2441(4) 0.6103(2) 0.2964(3) 0.1012(19) Uani 1 1 d D . .
C143 C 0.2513(4) 0.5539(2) 0.2899(3) 0.0899(17) Uani 1 1 d D . .
H143 H 0.2558 0.5321 0.3201 0.108 Uiso 1 1 calc R . .
C153 C 0.2380(8) 0.6571(4) 0.1544(5) 0.178(6) Uani 1 1 d D . .
O33 O 0.2142(7) 0.7038(3) 0.1570(4) 0.243(5) Uani 1 1 d D . .
O43 O 0.2639(6) 0.6304(4) 0.1118(3) 0.191(4) Uani 1 1 d D . .
C163 C 0.2643(10) 0.6679(7) 0.0655(5) 0.317(11) Uani 1 1 d D . .
H16G H 0.2847 0.6487 0.0343 0.475 Uiso 1 1 calc R . .
H16H H 0.3064 0.6975 0.0724 0.475 Uiso 1 1 calc R . .
H16I H 0.2021 0.6818 0.0598 0.475 Uiso 1 1 calc R . .
C183 C 0.2470(5) 0.6374(3) 0.3492(3) 0.114(2) Uani 1 1 d D . .
O53 O 0.2365(4) 0.6849(2) 0.3545(3) 0.161(2) Uani 1 1 d D . .
O63 O 0.2495(5) 0.6029(2) 0.3879(3) 0.159(2) Uani 1 1 d D . .
C193 C 0.2572(12) 0.6288(4) 0.4417(4) 0.256(7) Uani 1 1 d D . .
H19G H 0.2614 0.6011 0.4685 0.384 Uiso 1 1 calc R . .
H19H H 0.2027 0.6508 0.4482 0.384 Uiso 1 1 calc R . .
H19I H 0.3123 0.6512 0.4430 0.384 Uiso 1 1 calc R . .
N14 N 0.3775(3) 0.5276(3) 0.5278(2) 0.1057(17) Uani 1 1 d D . .
C14 C 0.3138(4) 0.5388(3) 0.5672(3) 0.127(3) Uani 1 1 d D . .
H14 H 0.3356 0.5530 0.5992 0.153 Uiso 1 1 calc R . .
C24 C 0.2207(5) 0.5301(5) 0.5616(3) 0.154(4) Uani 1 1 d D . .
H24 H 0.1784 0.5435 0.5865 0.185 Uiso 1 1 calc R . .
C34 C 0.1892(5) 0.5004(5) 0.5176(3) 0.176(5) Uani 1 1 d D . .
H34 H 0.1272 0.4888 0.5157 0.211 Uiso 1 1 calc R . .
C44 C 0.2508(5) 0.4886(4) 0.4776(3) 0.155(4) Uani 1 1 d D . .
H44 H 0.2302 0.4717 0.4466 0.185 Uiso 1 1 calc R . .
C54 C 0.3436(4) 0.5021(3) 0.4840(2) 0.100(2) Uani 1 1 d D . .
N24 N 0.4163(3) 0.4925(2) 0.44704(18) 0.0918(14) Uani 1 1 d D . .
H24N H 0.4722 0.5018 0.4563 0.110 Uiso 1 1 calc R . .
C64 C 0.4056(4) 0.4700(2) 0.3983(2) 0.0783(13) Uani 1 1 d D . .
O14 O 0.3288(3) 0.46095(19) 0.37821(15) 0.0979(12) Uani 1 1 d D . .
C74 C 0.4973(4) 0.4525(2) 0.3703(2) 0.0788(13) Uani 1 1 d D . .
H74 H 0.5492 0.4727 0.3865 0.095 Uiso 1 1 calc R . .
C714 C 0.5142(4) 0.3934(3) 0.3799(3) 0.109(2) Uani 1 1 d D . .
H71J H 0.5715 0.3826 0.3628 0.163 Uiso 1 1 calc R . .
H71K H 0.4629 0.3727 0.3656 0.163 Uiso 1 1 calc R . .
H71L H 0.5190 0.3868 0.4174 0.163 Uiso 1 1 calc R . .
N34 N 0.4933(3) 0.46699(16) 0.31499(16) 0.0769(11) Uani 1 1 d D . .
H34N H 0.4881 0.4416 0.2917 0.092 Uiso 1 1 calc R . .
C84 C 0.4972(3) 0.5186(2) 0.29831(19) 0.0731(12) Uani 1 1 d D . .
O24 O 0.5023(3) 0.55569(15) 0.33155(14) 0.0931(11) Uani 1 1 d D . .
C94 C 0.4976(3) 0.5301(2) 0.2411(2) 0.0773(13) Uani 1 1 d D . .
C104 C 0.4905(4) 0.5843(2) 0.2239(2) 0.0875(15) Uani 1 1 d D . .
H104 H 0.4859 0.6111 0.2499 0.105 Uiso 1 1 calc R . .
C114 C 0.4898(4) 0.6002(2) 0.1730(2) 0.0845(15) Uani 1 1 d D . .
C124 C 0.5002(4) 0.5599(3) 0.1341(3) 0.0996(18) Uani 1 1 d D . .
H124 H 0.5022 0.5697 0.0984 0.120 Uiso 1 1 calc R . .
C134 C 0.5074(4) 0.5055(2) 0.1480(2) 0.0857(15) Uani 1 1 d D . .
C144 C 0.5038(3) 0.4907(2) 0.2018(2) 0.0810(14) Uani 1 1 d D . .
H144 H 0.5057 0.4543 0.2112 0.097 Uiso 1 1 calc R . .
C154 C 0.4814(5) 0.6560(3) 0.1545(3) 0.120(2) Uani 1 1 d D . .
O34 O 0.4930(6) 0.6703(3) 0.1083(2) 0.175(3) Uani 1 1 d D . .
O44 O 0.4623(4) 0.6912(2) 0.1926(2) 0.1386(19) Uani 1 1 d D . .
C164 C 0.4441(10) 0.7473(3) 0.1747(4) 0.207(6) Uani 1 1 d D . .
H16J H 0.4305 0.7697 0.2050 0.310 Uiso 1 1 calc R . .
H16K H 0.3915 0.7475 0.1509 0.310 Uiso 1 1 calc R . .
H16L H 0.4985 0.7611 0.1567 0.310 Uiso 1 1 calc R . .
C184 C 0.5134(4) 0.4650(3) 0.1044(3) 0.0983(18) Uani 1 1 d D . .
O54 O 0.5316(3) 0.4761(2) 0.05902(18) 0.1216(16) Uani 1 1 d D . .
O64 O 0.4956(4) 0.4161(2) 0.12078(18) 0.1174(15) Uani 1 1 d D . .
C194 C 0.4863(7) 0.3760(3) 0.0777(3) 0.147(3) Uani 1 1 d D . .
H19J H 0.4748 0.3408 0.0927 0.220 Uiso 1 1 calc R . .
H19K H 0.5431 0.3751 0.0572 0.220 Uiso 1 1 calc R . .
H19L H 0.4348 0.3860 0.0551 0.220 Uiso 1 1 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
O11 C61 1.231(7) . . no
O21 C81 1.213(8) . . no
O31 C151 1.191(13) . . no
O41 C151 1.319(13) . . no
O41 C161 1.512(16) . . no
O51 C181 1.204(9) . . no
O61 C181 1.290(11) . . no
O61 C191 1.518(12) . . no
O12 C62 1.225(6) . . no
O22 C82 1.237(8) . . no
O32 C152 1.179(9) . . no
O42 C162 1.491(9) . . no
O42 C152 1.342(9) . . no
O52 C182 1.233(9) . . no
O62 C192 1.470(9) . . no
O62 C182 1.297(9) . . no
O13 C63 1.233(7) . . no
O23 C83 1.234(7) . . no
O33 C153 1.201(13) . . no
O43 C163 1.486(17) . . no
O43 C153 1.310(14) . . no
O53 C183 1.187(9) . . no
O63 C183 1.292(10) . . no
O63 C193 1.500(12) . . no
O14 C64 1.226(7) . . no
O24 C84 1.240(6) . . no
O34 C154 1.225(9) . . no
O44 C154 1.320(9) . . no
O44 C164 1.476(9) . . no
O54 C184 1.201(9) . . no
O64 C194 1.472(9) . . no
O64 C184 1.298(9) . . no
N11 C11 1.332(8) . . no
N11 C51 1.353(7) . . no
N21 C51 1.373(7) . . no
N21 C61 1.361(9) . . no
N31 C81 1.332(8) . . no
N31 C71 1.408(7) . . no
N21 H21N 0.8600 . . no
N31 H31N 0.8600 . . no
N12 C12 1.324(8) . . no
N12 C52 1.344(7) . . no
N22 C62 1.352(7) . . no
N22 C52 1.417(7) . . no
N32 C82 1.339(9) . . no
N32 C72 1.457(7) . . no
N22 H22N 0.8600 . . no
N32 H32N 0.8600 . . no
N13 C53 1.314(7) . . no
N13 C13 1.335(7) . . no
N23 C53 1.429(7) . . no
N23 C63 1.370(7) . . no
N33 C73 1.426(6) . . no
N33 C83 1.350(8) . . no
N23 H23N 0.8600 . . no
N33 H33N 0.8600 . . no
N14 C14 1.372(8) . . no
N14 C54 1.357(8) . . no
N24 C54 1.412(7) . . no
N24 C64 1.353(7) . . no
N34 C84 1.340(6) . . no
N34 C74 1.436(6) . . no
N24 H24N 0.8600 . . no
N34 H34N 0.8600 . . no
C11 C21 1.389(8) . . no
C21 C31 1.360(10) . . no
C31 C41 1.372(10) . . no
C41 C51 1.372(8) . . no
C61 C71 1.546(8) . . no
C71 C711 1.543(9) . . no
C81 C91 1.478(7) . . no
C91 C101 1.401(9) . . no
C91 C141 1.360(8) . . no
C101 C111 1.353(11) . . no
C111 C121 1.419(12) . . no
C11 H11 0.9300 . . no
C111 C151 1.504(12) . . no
C121 C131 1.355(12) . . no
C21 H21 0.9300 . . no
C131 C141 1.427(9) . . no
C31 H31 0.9300 . . no
C131 C181 1.480(12) . . no
C41 H41 0.9300 . . no
C71 H71 0.9800 . . no
C101 H101 0.9300 . . no
C12 C22 1.397(9) . . no
C121 H121 0.9300 . . no
C22 C32 1.396(12) . . no
C32 C42 1.338(10) . . no
C141 H141 0.9300 . . no
C42 C52 1.363(9) . . no
C161 H16A 0.9600 . . no
C161 H16B 0.9600 . . no
C161 H16C 0.9600 . . no
C62 C72 1.509(7) . . no
C72 C712 1.533(9) . . no
C82 C92 1.452(7) . . no
C191 H19A 0.9600 . . no
C191 H19B 0.9600 . . no
C191 H19C 0.9600 . . no
C92 C102 1.413(9) . . no
C92 C142 1.386(8) . . no
C102 C112 1.357(9) . . no
C112 C152 1.494(11) . . no
C112 C122 1.388(11) . . no
C12 H12 0.9300 . . no
C22 H22 0.9300 . . no
C122 C132 1.376(10) . . no
C132 C182 1.504(10) . . no
C132 C142 1.414(7) . . no
C32 H32 0.9300 . . no
C42 H42 0.9300 . . no
C72 H72 0.9800 . . no
C102 H102 0.9300 . . no
C13 C23 1.399(8) . . no
C122 H122 0.9300 . . no
C23 C33 1.375(9) . . no
C33 C43 1.351(8) . . no
C142 H142 0.9300 . . no
C43 C53 1.376(7) . . no
C162 H16E 0.9600 . . no
C162 H16F 0.9600 . . no
C162 H16D 0.9600 . . no
C63 C73 1.501(8) . . no
C73 C713 1.534(9) . . no
C83 C93 1.434(9) . . no
C192 H19F 0.9600 . . no
C192 H19E 0.9600 . . no
C192 H19D 0.9600 . . no
C93 C143 1.378(10) . . no
C93 C103 1.434(10) . . no
C103 C113 1.359(10) . . no
C113 C153 1.494(15) . . no
C13 H13 0.9300 . . no
C113 C123 1.401(14) . . no
C23 H23 0.9300 . . no
C123 C133 1.375(11) . . no
C133 C143 1.403(7) . . no
C33 H33 0.9300 . . no
C133 C183 1.486(10) . . no
C43 H43 0.9300 . . no
C73 H73 0.9800 . . no
C103 H103 0.9300 . . no
C14 C24 1.352(9) . . no
C123 H123 0.9300 . . no
C24 C34 1.400(12) . . no
C34 C44 1.366(10) . . no
C143 H143 0.9300 . . no
C44 C54 1.374(8) . . no
C163 H16G 0.9600 . . no
C163 H16I 0.9600 . . no
C163 H16H 0.9600 . . no
C64 C74 1.546(8) . . no
C74 C714 1.495(9) . . no
C84 C94 1.466(7) . . no
C193 H19I 0.9600 . . no
C193 H19G 0.9600 . . no
C193 H19H 0.9600 . . no
C94 C104 1.407(7) . . no
C94 C144 1.388(7) . . no
C104 C114 1.338(7) . . no
C114 C124 1.401(9) . . no
C14 H14 0.9300 . . no
C114 C154 1.456(9) . . no
C24 H24 0.9300 . . no
C124 C134 1.389(10) . . no
C134 C184 1.485(10) . . no
C134 C144 1.401(7) . . no
C34 H34 0.9300 . . no
C44 H44 0.9300 . . no
C74 H74 0.9800 . . no
C104 H104 0.9300 . . no
C711 H71A 0.9600 . . no
C711 H71C 0.9600 . . no
C711 H71B 0.9600 . . no
C124 H124 0.9300 . . no
C144 H144 0.9300 . . no
C164 H16K 0.9600 . . no
C164 H16L 0.9600 . . no
C164 H16J 0.9600 . . no
C194 H19J 0.9600 . . no
C194 H19L 0.9600 . . no
C194 H19K 0.9600 . . no
C712 H71E 0.9600 . . no
C712 H71F 0.9600 . . no
C712 H71D 0.9600 . . no
C713 H71I 0.9600 . . no
C713 H71G 0.9600 . . no
C713 H71H 0.9600 . . no
C714 H71J 0.9600 . . no
C714 H71K 0.9600 . . no
C714 H71L 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
C151 O41 C161 114.3(10) . . . no
C181 O61 C191 114.1(6) . . . no
C152 O42 C162 117.1(6) . . . no
C182 O62 C192 115.8(5) . . . no
C153 O43 C163 109.2(10) . . . no
C183 O63 C193 113.6(6) . . . no
C154 O44 C164 115.5(6) . . . no
C184 O64 C194 114.0(5) . . . no
C11 N11 C51 116.1(5) . . . no
C51 N21 C61 128.3(5) . . . no
C71 N31 C81 120.0(5) . . . no
C61 N21 H21N 116.00 . . . no
C51 N21 H21N 116.00 . . . no
C81 N31 H31N 120.00 . . . no
C71 N31 H31N 120.00 . . . no
C12 N12 C52 118.2(5) . . . no
C52 N22 C62 126.6(4) . . . no
C72 N32 C82 119.9(5) . . . no
C62 N22 H22N 117.00 . . . no
C52 N22 H22N 117.00 . . . no
C72 N32 H32N 120.00 . . . no
C82 N32 H32N 120.00 . . . no
C13 N13 C53 118.2(4) . . . no
C53 N23 C63 128.9(4) . . . no
C73 N33 C83 121.0(5) . . . no
C53 N23 H23N 116.00 . . . no
C63 N23 H23N 116.00 . . . no
C73 N33 H33N 119.00 . . . no
C83 N33 H33N 119.00 . . . no
C14 N14 C54 116.3(5) . . . no
C54 N24 C64 125.6(5) . . . no
C74 N34 C84 122.5(4) . . . no
C54 N24 H24N 117.00 . . . no
C64 N24 H24N 117.00 . . . no
C74 N34 H34N 119.00 . . . no
C84 N34 H34N 119.00 . . . no
N11 C11 C21 123.5(6) . . . no
C11 C21 C31 119.1(6) . . . no
C21 C31 C41 118.5(6) . . . no
C31 C41 C51 119.4(6) . . . no
N11 C51 N21 111.2(5) . . . no
N11 C51 C41 123.0(5) . . . no
N21 C51 C41 125.6(5) . . . no
N21 C61 C71 113.3(5) . . . no
O11 C61 C71 121.3(6) . . . no
O11 C61 N21 125.4(6) . . . no
N31 C71 C61 113.9(5) . . . no
N31 C71 C711 110.7(5) . . . no
C61 C71 C711 108.1(5) . . . no
N31 C81 C91 117.5(6) . . . no
O21 C81 C91 122.8(6) . . . no
O21 C81 N31 119.6(5) . . . no
C101 C91 C141 117.5(5) . . . no
C81 C91 C101 116.8(5) . . . no
C81 C91 C141 125.6(5) . . . no
C91 C101 C111 124.3(7) . . . no
C101 C111 C121 117.1(7) . . . no
C101 C111 C151 124.4(7) . . . no
C21 C11 H11 118.00 . . . no
N11 C11 H11 118.00 . . . no
C121 C111 C151 118.4(7) . . . no
C11 C21 H21 121.00 . . . no
C31 C21 H21 120.00 . . . no
C111 C121 C131 120.7(7) . . . no
C41 C31 H31 121.00 . . . no
C141 C131 C181 120.9(7) . . . no
C21 C31 H31 121.00 . . . no
C121 C131 C141 119.9(7) . . . no
C121 C131 C181 119.1(7) . . . no
C91 C141 C131 120.4(6) . . . no
C51 C41 H41 120.00 . . . no
C31 C41 H41 120.00 . . . no
O31 C151 O41 126.6(10) . . . no
O31 C151 C111 123.5(9) . . . no
O41 C151 C111 109.9(8) . . . no
C61 C71 H71 108.00 . . . no
C711 C71 H71 108.00 . . . no
N31 C71 H71 108.00 . . . no
O51 C181 O61 121.3(9) . . . no
O51 C181 C131 124.8(9) . . . no
O61 C181 C131 113.9(7) . . . no
C91 C101 H101 118.00 . . . no
C111 C101 H101 118.00 . . . no
N12 C12 C22 122.2(7) . . . no
C111 C121 H121 120.00 . . . no
C131 C121 H121 120.00 . . . no
C12 C22 C32 118.0(7) . . . no
C22 C32 C42 118.6(6) . . . no
C131 C141 H141 120.00 . . . no
C91 C141 H141 120.00 . . . no
C32 C42 C52 120.8(7) . . . no
N12 C52 N22 111.9(5) . . . no
N12 C52 C42 122.0(6) . . . no
N22 C52 C42 126.1(6) . . . no
O41 C161 H16B 109.00 . . . no
H16B C161 H16C 109.00 . . . no
O41 C161 H16A 110.00 . . . no
O41 C161 H16C 109.00 . . . no
H16A C161 H16B 110.00 . . . no
H16A C161 H16C 110.00 . . . no
N22 C62 C72 115.2(4) . . . no
O12 C62 N22 123.3(4) . . . no
O12 C62 C72 121.4(5) . . . no
N32 C72 C62 110.9(4) . . . no
N32 C72 C712 110.5(5) . . . no
C62 C72 C712 107.8(5) . . . no
O22 C82 C92 121.3(6) . . . no
O22 C82 N32 119.1(5) . . . no
N32 C82 C92 119.7(5) . . . no
O61 C191 H19B 109.00 . . . no
O61 C191 H19C 109.00 . . . no
H19A C191 H19B 109.00 . . . no
O61 C191 H19A 109.00 . . . no
H19A C191 H19C 110.00 . . . no
H19B C191 H19C 110.00 . . . no
C82 C92 C142 124.1(5) . . . no
C82 C92 C102 119.0(5) . . . no
C102 C92 C142 116.9(5) . . . no
C92 C102 C112 122.4(6) . . . no
C102 C112 C152 124.6(7) . . . no
C22 C12 H12 119.00 . . . no
N12 C12 H12 119.00 . . . no
C102 C112 C122 120.3(7) . . . no
C122 C112 C152 115.1(6) . . . no
C12 C22 H22 121.00 . . . no
C32 C22 H22 121.00 . . . no
C112 C122 C132 119.4(7) . . . no
C22 C32 H32 121.00 . . . no
C142 C132 C182 120.2(6) . . . no
C122 C132 C182 119.5(5) . . . no
C42 C32 H32 121.00 . . . no
C122 C132 C142 120.3(6) . . . no
C92 C142 C132 120.7(6) . . . no
C52 C42 H42 120.00 . . . no
C32 C42 H42 120.00 . . . no
O32 C152 C112 128.3(7) . . . no
O42 C152 C112 109.6(6) . . . no
O32 C152 O42 122.2(7) . . . no
C712 C72 H72 109.00 . . . no
C62 C72 H72 109.00 . . . no
N32 C72 H72 109.00 . . . no
O52 C182 C132 119.1(6) . . . no
O52 C182 O62 125.8(7) . . . no
O62 C182 C132 115.1(6) . . . no
C92 C102 H102 119.00 . . . no
C112 C102 H102 119.00 . . . no
N13 C13 C23 121.6(5) . . . no
C132 C122 H122 120.00 . . . no
C112 C122 H122 120.00 . . . no
C13 C23 C33 118.1(6) . . . no
C23 C33 C43 120.1(5) . . . no
C132 C142 H142 120.00 . . . no
C92 C142 H142 120.00 . . . no
C33 C43 C53 118.1(5) . . . no
N23 C53 C43 124.4(5) . . . no
N13 C53 N23 111.8(4) . . . no
N13 C53 C43 123.9(5) . . . no
H16E C162 H16F 109.00 . . . no
H16D C162 H16F 109.00 . . . no
O42 C162 H16D 110.00 . . . no
O42 C162 H16E 109.00 . . . no
O42 C162 H16F 110.00 . . . no
H16D C162 H16E 109.00 . . . no
N23 C63 C73 113.7(5) . . . no
O13 C63 N23 122.7(5) . . . no
O13 C63 C73 123.1(5) . . . no
N33 C73 C713 111.6(5) . . . no
C63 C73 C713 108.0(5) . . . no
N33 C73 C63 113.1(4) . . . no
O23 C83 C93 122.4(6) . . . no
N33 C83 C93 119.4(5) . . . no
O23 C83 N33 118.2(6) . . . no
H19D C192 H19F 110.00 . . . no
O62 C192 H19E 109.00 . . . no
O62 C192 H19D 109.00 . . . no
H19D C192 H19E 110.00 . . . no
O62 C192 H19F 109.00 . . . no
H19E C192 H19F 110.00 . . . no
C103 C93 C143 116.5(5) . . . no
C83 C93 C143 125.0(6) . . . no
C83 C93 C103 118.5(6) . . . no
C93 C103 C113 121.6(7) . . . no
C103 C113 C123 120.3(8) . . . no
C103 C113 C153 121.8(9) . . . no
N13 C13 H13 119.00 . . . no
C23 C13 H13 119.00 . . . no
C123 C113 C153 118.0(7) . . . no
C13 C23 H23 121.00 . . . no
C33 C23 H23 121.00 . . . no
C113 C123 C133 119.8(7) . . . no
C23 C33 H33 120.00 . . . no
C43 C33 H33 120.00 . . . no
C123 C133 C143 119.5(7) . . . no
C143 C133 C183 123.1(6) . . . no
C123 C133 C183 117.3(6) . . . no
C53 C43 H43 121.00 . . . no
C33 C43 H43 121.00 . . . no
C93 C143 C133 122.3(6) . . . no
O43 C153 C113 109.0(8) . . . no
O33 C153 C113 123.8(11) . . . no
O33 C153 O43 127.2(12) . . . no
C713 C73 H73 108.00 . . . no
C63 C73 H73 108.00 . . . no
N33 C73 H73 108.00 . . . no
O63 C183 C133 112.2(6) . . . no
O53 C183 O63 124.6(8) . . . no
O53 C183 C133 122.7(7) . . . no
C113 C103 H103 119.00 . . . no
C93 C103 H103 119.00 . . . no
N14 C14 C24 122.9(7) . . . no
C133 C123 H123 120.00 . . . no
C113 C123 H123 120.00 . . . no
C14 C24 C34 118.7(7) . . . no
C24 C34 C44 119.1(7) . . . no
C133 C143 H143 119.00 . . . no
C93 C143 H143 119.00 . . . no
C34 C44 C54 118.8(7) . . . no
N14 C54 C44 123.4(6) . . . no
N14 C54 N24 110.5(5) . . . no
N24 C54 C44 126.1(6) . . . no
O43 C163 H16G 110.00 . . . no
O43 C163 H16I 110.00 . . . no
O43 C163 H16H 110.00 . . . no
H16G C163 H16H 109.00 . . . no
H16G C163 H16I 109.00 . . . no
H16H C163 H16I 109.00 . . . no
N24 C64 C74 115.5(5) . . . no
O14 C64 C74 121.1(5) . . . no
O14 C64 N24 123.2(5) . . . no
C64 C74 C714 109.5(4) . . . no
N34 C74 C64 109.7(4) . . . no
N34 C74 C714 113.9(5) . . . no
N34 C84 C94 119.4(4) . . . no
O24 C84 C94 121.2(4) . . . no
O24 C84 N34 119.4(4) . . . no
O63 C193 H19I 110.00 . . . no
H19G C193 H19H 109.00 . . . no
H19G C193 H19I 109.00 . . . no
O63 C193 H19G 109.00 . . . no
O63 C193 H19H 110.00 . . . no
H19H C193 H19I 110.00 . . . no
C84 C94 C104 119.0(4) . . . no
C104 C94 C144 116.7(5) . . . no
C84 C94 C144 124.3(4) . . . no
C94 C104 C114 124.9(5) . . . no
C104 C114 C154 125.6(5) . . . no
C104 C114 C124 117.3(5) . . . no
N14 C14 H14 119.00 . . . no
C24 C14 H14 119.00 . . . no
C124 C114 C154 117.1(5) . . . no
C14 C24 H24 121.00 . . . no
C114 C124 C134 121.1(6) . . . no
C34 C24 H24 121.00 . . . no
C24 C34 H34 120.00 . . . no
C44 C34 H34 120.00 . . . no
C144 C134 C184 122.7(6) . . . no
C124 C134 C184 117.9(6) . . . no
C124 C134 C144 119.4(6) . . . no
C54 C44 H44 121.00 . . . no
C94 C144 C134 120.5(5) . . . no
C34 C44 H44 121.00 . . . no
O34 C154 C114 124.3(7) . . . no
O34 C154 O44 121.8(7) . . . no
O44 C154 C114 113.9(6) . . . no
C64 C74 H74 108.00 . . . no
N34 C74 H74 108.00 . . . no
C714 C74 H74 108.00 . . . no
O64 C184 C134 112.2(6) . . . no
O54 C184 O64 123.7(7) . . . no
O54 C184 C134 124.1(7) . . . no
C114 C104 H104 118.00 . . . no
C94 C104 H104 118.00 . . . no
C71 C711 H71C 109.00 . . . no
C71 C711 H71B 109.00 . . . no
C71 C711 H71A 109.00 . . . no
H71B C711 H71C 109.00 . . . no
H71A C711 H71B 109.00 . . . no
H71A C711 H71C 109.00 . . . no
C114 C124 H124 119.00 . . . no
C134 C124 H124 119.00 . . . no
C94 C144 H144 120.00 . . . no
C134 C144 H144 120.00 . . . no
O44 C164 H16L 109.00 . . . no
O44 C164 H16K 109.00 . . . no
H16J C164 H16L 109.00 . . . no
H16K C164 H16L 110.00 . . . no
H16J C164 H16K 109.00 . . . no
O44 C164 H16J 109.00 . . . no
O64 C194 H19L 109.00 . . . no
O64 C194 H19J 109.00 . . . no
O64 C194 H19K 109.00 . . . no
H19K C194 H19L 110.00 . . . no
H19J C194 H19K 110.00 . . . no
H19J C194 H19L 109.00 . . . no
C72 C712 H71E 110.00 . . . no
H71D C712 H71F 109.00 . . . no
C72 C712 H71F 109.00 . . . no
H71D C712 H71E 110.00 . . . no
C72 C712 H71D 109.00 . . . no
H71E C712 H71F 110.00 . . . no
C73 C713 H71H 110.00 . . . no
C73 C713 H71I 110.00 . . . no
H71G C713 H71I 109.00 . . . no
H71H C713 H71I 109.00 . . . no
H71G C713 H71H 109.00 . . . no
C73 C713 H71G 110.00 . . . no
C74 C714 H71J 110.00 . . . no
C74 C714 H71K 109.00 . . . no
C74 C714 H71L 110.00 . . . no
H71J C714 H71K 109.00 . . . no
H71J C714 H71L 109.00 . . . no
H71K C714 H71L 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
C161 O41 C151 C111 177.9(10) . . . . no
C161 O41 C151 O31 -5.0(18) . . . . no
C191 O61 C181 C131 177.8(7) . . . . no
C191 O61 C181 O51 -1.2(12) . . . . no
C162 O42 C152 C112 -177.4(8) . . . . no
C162 O42 C152 O32 3.1(13) . . . . no
C192 O62 C182 C132 176.0(6) . . . . no
C192 O62 C182 O52 -3.2(10) . . . . no
C163 O43 C153 O33 2.8(17) . . . . no
C163 O43 C153 C113 -177.3(9) . . . . no
C193 O63 C183 C133 177.2(9) . . . . no
C193 O63 C183 O53 -11.6(13) . . . . no
C164 O44 C154 O34 7.5(12) . . . . no
C164 O44 C154 C114 -174.3(8) . . . . no
C194 O64 C184 O54 -8.3(9) . . . . no
C194 O64 C184 C134 171.0(6) . . . . no
C11 N11 C51 C41 -6.3(10) . . . . no
C51 N11 C11 C21 4.9(10) . . . . no
C11 N11 C51 N21 177.4(6) . . . . no
C51 N21 C61 C71 -172.9(6) . . . . no
C51 N21 C61 O11 8.0(11) . . . . no
C61 N21 C51 N11 161.3(6) . . . . no
C61 N21 C51 C41 -14.9(11) . . . . no
C81 N31 C71 C61 76.8(6) . . . . no
C71 N31 C81 O21 -1.6(8) . . . . no
C81 N31 C71 C711 -161.2(5) . . . . no
C71 N31 C81 C91 175.6(5) . . . . no
C12 N12 C52 N22 179.7(6) . . . . no
C52 N12 C12 C22 3.9(11) . . . . no
C12 N12 C52 C42 -0.8(10) . . . . no
C52 N22 C62 O12 6.1(9) . . . . no
C62 N22 C52 N12 177.2(5) . . . . no
C62 N22 C52 C42 -2.2(11) . . . . no
C52 N22 C62 C72 -169.7(5) . . . . no
C72 N32 C82 O22 -0.4(8) . . . . no
C82 N32 C72 C62 71.3(6) . . . . no
C82 N32 C72 C712 -169.2(5) . . . . no
C72 N32 C82 C92 177.8(5) . . . . no
C53 N13 C13 C23 -0.5(10) . . . . no
C13 N13 C53 C43 -1.9(10) . . . . no
C13 N13 C53 N23 177.5(6) . . . . no
C63 N23 C53 N13 157.6(6) . . . . no
C53 N23 C63 O13 6.8(9) . . . . no
C53 N23 C63 C73 -165.6(5) . . . . no
C63 N23 C53 C43 -23.1(11) . . . . no
C73 N33 C83 C93 172.4(5) . . . . no
C83 N33 C73 C713 -157.9(5) . . . . no
C73 N33 C83 O23 -7.1(8) . . . . no
C83 N33 C73 C63 80.2(6) . . . . no
C14 N14 C54 C44 1.3(11) . . . . no
C14 N14 C54 N24 -179.3(6) . . . . no
C54 N14 C14 C24 -6.2(11) . . . . no
C64 N24 C54 C44 2.4(11) . . . . no
C54 N24 C64 O14 8.7(9) . . . . no
C64 N24 C54 N14 -176.9(6) . . . . no
C54 N24 C64 C74 -167.4(5) . . . . no
C74 N34 C84 O24 -1.7(7) . . . . no
C84 N34 C74 C714 -166.6(5) . . . . no
C74 N34 C84 C94 176.9(4) . . . . no
C84 N34 C74 C64 70.2(6) . . . . no
N11 C11 C21 C31 -3.8(11) . . . . no
C11 C21 C31 C41 3.6(11) . . . . no
C21 C31 C41 C51 -4.9(11) . . . . no
C31 C41 C51 N11 6.5(11) . . . . no
C31 C41 C51 N21 -177.8(7) . . . . no
N21 C61 C71 N31 -149.9(5) . . . . no
O11 C61 C71 C711 -94.2(7) . . . . no
O11 C61 C71 N31 29.3(8) . . . . no
N21 C61 C71 C711 86.7(7) . . . . no
O21 C81 C91 C101 -8.4(9) . . . . no
N31 C81 C91 C141 -8.0(9) . . . . no
N31 C81 C91 C101 174.5(5) . . . . no
O21 C81 C91 C141 169.1(6) . . . . no
C101 C91 C141 C131 0.1(8) . . . . no
C81 C91 C101 C111 176.4(6) . . . . no
C81 C91 C141 C131 -177.4(5) . . . . no
C141 C91 C101 C111 -1.3(9) . . . . no
C91 C101 C111 C151 179.9(7) . . . . no
C91 C101 C111 C121 2.9(10) . . . . no
C101 C111 C121 C131 -3.4(10) . . . . no
C121 C111 C151 O41 164.5(8) . . . . no
C121 C111 C151 O31 -12.8(15) . . . . no
C151 C111 C121 C131 179.4(7) . . . . no
C101 C111 C151 O31 170.3(10) . . . . no
C101 C111 C151 O41 -12.5(13) . . . . no
C111 C121 C131 C141 2.4(10) . . . . no
C111 C121 C131 C181 179.5(6) . . . . no
C181 C131 C141 C91 -177.7(6) . . . . no
C121 C131 C141 C91 -0.7(9) . . . . no
C121 C131 C181 O51 4.0(11) . . . . no
C121 C131 C181 O61 -174.9(7) . . . . no
C141 C131 C181 O51 -178.9(7) . . . . no
C141 C131 C181 O61 2.2(9) . . . . no
N12 C12 C22 C32 -2.8(13) . . . . no
C12 C22 C32 C42 -1.4(15) . . . . no
C22 C32 C42 C52 4.3(16) . . . . no
C32 C42 C52 N12 -3.4(14) . . . . no
C32 C42 C52 N22 176.0(9) . . . . no
O12 C62 C72 C712 -75.8(6) . . . . no
O12 C62 C72 N32 45.3(7) . . . . no
N22 C62 C72 C712 100.1(6) . . . . no
N22 C62 C72 N32 -138.8(5) . . . . no
N32 C82 C92 C142 -7.8(8) . . . . no
O22 C82 C92 C142 170.4(5) . . . . no
N32 C82 C92 C102 172.8(5) . . . . no
O22 C82 C92 C102 -9.1(9) . . . . no
C102 C92 C142 C132 3.2(8) . . . . no
C82 C92 C142 C132 -176.2(5) . . . . no
C142 C92 C102 C112 -1.8(8) . . . . no
C82 C92 C102 C112 177.6(5) . . . . no
C92 C102 C112 C122 -0.8(9) . . . . no
C92 C102 C112 C152 178.5(6) . . . . no
C152 C112 C122 C132 -177.4(6) . . . . no
C102 C112 C122 C132 2.0(9) . . . . no
C122 C112 C152 O42 173.3(6) . . . . no
C102 C112 C152 O32 173.5(8) . . . . no
C102 C112 C152 O42 -6.0(10) . . . . no
C122 C112 C152 O32 -7.3(12) . . . . no
C112 C122 C132 C182 178.9(5) . . . . no
C112 C122 C132 C142 -0.5(8) . . . . no
C122 C132 C142 C92 -2.1(8) . . . . no
C182 C132 C142 C92 178.4(5) . . . . no
C122 C132 C182 O52 12.8(8) . . . . no
C122 C132 C182 O62 -166.5(6) . . . . no
C142 C132 C182 O52 -167.8(5) . . . . no
C142 C132 C182 O62 12.9(8) . . . . no
N13 C13 C23 C33 1.2(11) . . . . no
C13 C23 C33 C43 0.5(11) . . . . no
C23 C33 C43 C53 -2.7(11) . . . . no
C33 C43 C53 N23 -175.8(7) . . . . no
C33 C43 C53 N13 3.5(11) . . . . no
N23 C63 C73 C713 83.0(6) . . . . no
O13 C63 C73 C713 -89.3(6) . . . . no
N23 C63 C73 N33 -153.1(5) . . . . no
O13 C63 C73 N33 34.7(7) . . . . no
O23 C83 C93 C143 172.2(6) . . . . no
O23 C83 C93 C103 -7.2(9) . . . . no
N33 C83 C93 C103 173.3(5) . . . . no
N33 C83 C93 C143 -7.3(9) . . . . no
C103 C93 C143 C133 2.3(8) . . . . no
C143 C93 C103 C113 -1.9(9) . . . . no
C83 C93 C143 C133 -177.1(6) . . . . no
C83 C93 C103 C113 177.6(6) . . . . no
C93 C103 C113 C153 -179.6(7) . . . . no
C93 C103 C113 C123 1.1(10) . . . . no
C123 C113 C153 O43 164.2(8) . . . . no
C123 C113 C153 O33 -15.8(15) . . . . no
C103 C113 C123 C133 -0.7(10) . . . . no
C103 C113 C153 O33 164.9(10) . . . . no
C103 C113 C153 O43 -15.1(12) . . . . no
C153 C113 C123 C133 180.0(7) . . . . no
C113 C123 C133 C143 1.1(10) . . . . no
C113 C123 C133 C183 176.9(6) . . . . no
C123 C133 C183 O53 8.0(10) . . . . no
C183 C133 C143 C93 -177.5(6) . . . . no
C143 C133 C183 O53 -176.4(7) . . . . no
C143 C133 C183 O63 -5.0(9) . . . . no
C123 C133 C143 C93 -2.0(9) . . . . no
C123 C133 C183 O63 179.4(6) . . . . no
N14 C14 C24 C34 10.8(13) . . . . no
C14 C24 C34 C44 -10.3(15) . . . . no
C24 C34 C44 C54 5.7(15) . . . . no
C34 C44 C54 N24 179.5(8) . . . . no
C34 C44 C54 N14 -1.2(13) . . . . no
N24 C64 C74 N34 -138.2(5) . . . . no
O14 C64 C74 C714 -80.0(6) . . . . no
N24 C64 C74 C714 96.1(6) . . . . no
O14 C64 C74 N34 45.6(6) . . . . no
O24 C84 C94 C104 -8.9(7) . . . . no
O24 C84 C94 C144 171.7(4) . . . . no
N34 C84 C94 C104 172.6(4) . . . . no
N34 C84 C94 C144 -6.9(7) . . . . no
C104 C94 C144 C134 3.1(7) . . . . no
C144 C94 C104 C114 -0.3(8) . . . . no
C84 C94 C144 C134 -177.5(4) . . . . no
C84 C94 C104 C114 -179.8(5) . . . . no
C94 C104 C114 C124 -2.3(9) . . . . no
C94 C104 C114 C154 179.2(6) . . . . no
C124 C114 C154 O44 173.5(6) . . . . no
C154 C114 C124 C134 -179.1(6) . . . . no
C104 C114 C124 C134 2.3(9) . . . . no
C124 C114 C154 O34 -8.3(11) . . . . no
C104 C114 C154 O34 170.1(8) . . . . no
C104 C114 C154 O44 -8.1(10) . . . . no
C114 C124 C134 C144 0.3(8) . . . . no
C114 C124 C134 C184 177.0(5) . . . . no
C144 C134 C184 O64 13.2(8) . . . . no
C124 C134 C144 C94 -3.1(8) . . . . no
C184 C134 C144 C94 -179.6(5) . . . . no
C124 C134 C184 O54 15.9(9) . . . . no
C124 C134 C184 O64 -163.4(6) . . . . no
C144 C134 C184 O54 -167.5(6) . . . . 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)
#
N21 H21N N14 0.8600 2.1100 2.973(6) 176.00 3_456 no
N22 H22N N13 0.8600 2.1500 2.995(6) 168.00 . no
N23 H23N N12 0.8600 2.1100 2.960(6) 170.00 . no
N24 H24N N11 0.8600 2.1500 2.989(6) 167.00 3_556 no
N31 H31N O12 0.8600 2.0300 2.845(6) 158.00 . no
N32 H32N O11 0.8600 2.1600 2.964(6) 156.00 . no
N33 H33N O14 0.8600 2.0100 2.842(6) 163.00 . no
N34 H34N O13 0.8600 2.1600 2.971(6) 157.00 . no
C11 H11 O24 0.9300 2.5700 3.414(8) 151.00 3_456 no
C13 H13 O22 0.9300 2.5500 3.387(7) 150.00 . no
C14 H14 O23 0.9300 2.4900 3.127(9) 126.00 2_565 no
C31 H31 O54 0.9300 2.5900 3.234(8) 127.00 4_645 no
C32 H32 O52 0.9300 2.5300 3.335(7) 145.00 4_555 no
C41 H41 O11 0.9300 2.3500 2.925(8) 120.00 . no
C42 H42 O12 0.9300 2.2500 2.847(9) 121.00 . no
C43 H43 O13 0.9300 2.4000 2.949(7) 118.00 . no
C44 H44 O14 0.9300 2.2400 2.818(8) 120.00 . no
C101 H101 O21 0.9300 2.4500 2.783(9) 101.00 . no
C101 H101 O41 0.9300 2.4100 2.731(11) 100.00 . no
C102 H102 O42 0.9300 2.4000 2.720(9) 100.00 . no
C104 H104 O24 0.9300 2.4800 2.801(6) 101.00 . no
C104 H104 O44 0.9300 2.4700 2.778(7) 100.00 . no
C141 H141 O12 0.9300 2.5500 3.394(8) 150.00 . no
C142 H142 O11 0.9300 2.5900 3.424(8) 150.00 . no
C143 H143 O14 0.9300 2.5100 3.373(8) 155.00 . no
C144 H144 O13 0.9300 2.5400 3.376(6) 150.00 . no

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.009 0.250 0.500 345 99 ' '
2 -0.049 0.250 1.000 427 109 ' '
3 -0.023 0.750 0.000 345 99 ' '
4 -0.047 0.750 0.500 427 109 ' '
_platon_squeeze_details          ?

#===END






