# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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
_audit_block_doi                 10.5517/ccdc.csd.cc23yg0k
_database_code_depnum_ccdc_archive 'CCDC 1964718'
loop_
_audit_author_name
_audit_author_address
'Sugar Precursors'
;kuwait University
Kuwait
;
_audit_update_record             
;
2019-11-10 deposited with the CCDC.	2020-05-27 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            DrSaad_PhMono_15_04_17
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H17 Cl N2 O3'
_chemical_formula_iupac          ?
_chemical_formula_weight         404.84

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.9291(5)
_cell_length_b                   10.5173(3)
_cell_length_c                   14.4180(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.0810(10)
_cell_angle_gamma                90
_cell_volume                     2112.31(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      3.1725
_cell_measurement_theta_max      66.3158
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       Block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.130
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840

_exptl_absorpt_coefficient_mu    1.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_T_max  0.79

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   ?
_diffrn_source_type              'Incoatec Cu-ImS'

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'mirror optics'

_diffrn_measurement_device_type  'Bruker X8 Prospector'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            19063
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         66.47
_diffrn_reflns_theta_full        66.47
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.953
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       12

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_reflns_number_total             3554
_reflns_number_gt                3117
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1600
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_restrained_S_all      0.857
_refine_ls_number_reflns         3554
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1031P)²+2.1905P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.517
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2012.4.0.0'
_computing_cell_refinement       'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1 0.75224(5) 0.23430(8) 1.14257(5) 0.0653(3) Uani d . 1 . .
O O2 0.80553(10) 0.37361(15) 1.00065(11) 0.0427(4) Uani d . 1 . .
C C23 0.6022(5) 0.5330(6) 1.1206(6) 0.155(3) Uani d . 1 . .
H H23 0.5589 0.471 1.1236 0.185 Uiso calc R 1 . .
C C22 0.6567(3) 0.6109(4) 1.1170(3) 0.0912(12) Uani d . 1 . .
C C21 0.7208(2) 0.7092(4) 1.1065(3) 0.0738(9) Uani d . 1 . .
H H21A 0.6832 0.7753 1.0629 0.089 Uiso calc R 1 . .
H H21B 0.7545 0.7471 1.1711 0.089 Uiso calc R 1 . .
O O4 0.78943(13) 0.6614(2) 1.06730(14) 0.0624(5) Uani d . 1 . .
C C20 0.74489(17) 0.6329(3) 0.96461(19) 0.0500(6) Uani d . 1 . .
H H20A 0.719 0.71 0.9278 0.06 Uiso calc R 1 . .
H H20B 0.6924 0.5738 0.9547 0.06 Uiso calc R 1 . .
C C10 0.81761(15) 0.5755(2) 0.92772(16) 0.0383(5) Uani d . 1 . .
C C9 0.84328(14) 0.4483(2) 0.94281(14) 0.0340(4) Uani d . 1 . .
C C6 0.72006(15) 0.3143(2) 0.95604(16) 0.0366(5) Uani d . 1 . .
C C5 0.66596(15) 0.3239(2) 0.85574(16) 0.0402(5) Uani d . 1 . .
H H5 0.6878 0.373 0.8145 0.048 Uiso calc R 1 . .
C C4 0.57903(16) 0.2601(2) 0.81689(17) 0.0399(5) Uani d . 1 . .
C C3 0.54650(16) 0.1844(2) 0.87841(18) 0.0418(5) Uani d . 1 . .
C C1 0.45630(17) 0.1182(2) 0.8382(2) 0.0496(6) Uani d . 1 . .
N N1 0.38506(18) 0.0657(3) 0.8073(2) 0.0711(7) Uani d . 1 . .
C C19 0.8351(4) -0.0212(5) 1.0224(5) 0.132(2) Uani d . 1 . .
H H19 0.8227 -0.0471 1.0783 0.159 Uiso calc R 1 . .
C C18 0.8508(3) 0.0113(3) 0.9526(4) 0.0924(12) Uani d . 1 . .
C C17 0.8712(3) 0.0534(3) 0.8666(3) 0.0835(11) Uani d . 1 . .
H H17A 0.9359 0.0278 0.8743 0.1 Uiso calc R 1 . .
H H17B 0.8273 0.0116 0.8079 0.1 Uiso calc R 1 . .
O O6 0.86258(14) 0.18731(16) 0.85251(14) 0.0612(5) Uani d . 1 . .
C C16 0.93627(18) 0.2562(2) 0.92569(19) 0.0474(6) Uani d . 1 . .
H H16A 0.9977 0.2401 0.9193 0.057 Uiso calc R 1 . .
H H16B 0.9404 0.2307 0.9917 0.057 Uiso calc R 1 . .
C C14 0.91105(15) 0.3945(2) 0.90928(15) 0.0365(5) Uani d . 1 . .
C C2 0.52156(18) 0.2730(3) 0.7130(2) 0.0549(7) Uani d . 1 . .
N N2 0.47582(19) 0.2831(4) 0.63105(19) 0.0867(10) Uani d . 1 . .
C C8 0.60105(17) 0.1753(2) 0.97877(18) 0.0465(6) Uani d . 1 . .
H H8 0.5802 0.1251 1.0201 0.056 Uiso calc R 1 . .
C C7 0.68654(17) 0.2412(2) 1.01738(17) 0.0421(5) Uani d . 1 . .
C C11 0.86219(16) 0.6490(2) 0.87682(17) 0.0434(5) Uani d . 1 . .
H H11 0.8458 0.7345 0.8658 0.052 Uiso calc R 1 . .
C C12 0.92992(16) 0.5999(2) 0.84207(17) 0.0439(5) Uani d . 1 . .
C C13 0.95358(15) 0.4720(2) 0.85916(16) 0.0432(5) Uani d . 1 . .
H H13 0.9992 0.4375 0.8363 0.052 Uiso calc R 1 . .
C C15 0.9782(2) 0.6833(3) 0.7884(2) 0.0677(8) Uani d . 1 . .
H H15A 0.9459 0.6743 0.7179 0.102 Uiso calc R 1 . .
H H15B 1.0441 0.6581 0.8063 0.102 Uiso calc R 1 . .
H H15C 0.9753 0.7704 0.807 0.102 Uiso calc R 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 C7 . 1.718(2) ?
O2 C6 . 1.357(3) ?
O2 C9 . 1.403(2) ?
C23 C22 . 1.169(7) ?
C23 H23 . 0.93 ?
C22 C21 . 1.453(6) ?
C21 O4 . 1.428(3) ?
C21 H21A . 0.97 ?
C21 H21B . 0.97 ?
O4 C20 . 1.420(3) ?
C20 C10 . 1.497(3) ?
C20 H20A . 0.97 ?
C20 H20B . 0.97 ?
C10 C9 . 1.388(3) ?
C10 C11 . 1.389(3) ?
C9 C14 . 1.389(3) ?
C6 C5 . 1.383(3) ?
C6 C7 . 1.393(3) ?
C5 C4 . 1.388(3) ?
C5 H5 . 0.93 ?
C4 C3 . 1.403(3) ?
C4 C2 . 1.439(3) ?
C3 C8 . 1.385(3) ?
C3 C1 . 1.440(3) ?
C1 N1 . 1.137(3) ?
C19 C18 . 1.164(7) ?
C19 H19 . 0.93 ?
C18 C17 . 1.447(6) ?
C17 O6 . 1.423(4) ?
C17 H17A . 0.97 ?
C17 H17B . 0.97 ?
O6 C16 . 1.419(3) ?
C16 C14 . 1.500(3) ?
C16 H16A . 0.97 ?
C16 H16B . 0.97 ?
C14 C13 . 1.385(3) ?
C2 N2 . 1.138(4) ?
C8 C7 . 1.381(3) ?
C8 H8 . 0.93 ?
C11 C12 . 1.380(3) ?
C11 H11 . 0.93 ?
C12 C13 . 1.391(4) ?
C12 C15 . 1.513(3) ?
C13 H13 . 0.93 ?
C15 H15A . 0.96 ?
C15 H15B . 0.96 ?
C15 H15C . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 O2 C9 . . 119.09(16) ?
C22 C23 H23 . . 180.0 ?
C23 C22 C21 . . 176.7(6) ?
O4 C21 C22 . . 112.6(3) ?
O4 C21 H21A . . 109.1 ?
C22 C21 H21A . . 109.1 ?
O4 C21 H21B . . 109.1 ?
C22 C21 H21B . . 109.1 ?
H21A C21 H21B . . 107.8 ?
C20 O4 C21 . . 110.7(2) ?
O4 C20 C10 . . 109.15(19) ?
O4 C20 H20A . . 109.9 ?
C10 C20 H20A . . 109.9 ?
O4 C20 H20B . . 109.9 ?
C10 C20 H20B . . 109.9 ?
H20A C20 H20B . . 108.3 ?
C9 C10 C11 . . 117.5(2) ?
C9 C10 C20 . . 121.9(2) ?
C11 C10 C20 . . 120.6(2) ?
C10 C9 C14 . . 122.19(19) ?
C10 C9 O2 . . 119.07(19) ?
C14 C9 O2 . . 118.53(19) ?
O2 C6 C5 . . 123.88(19) ?
O2 C6 C7 . . 116.37(19) ?
C5 C6 C7 . . 119.75(19) ?
C6 C5 C4 . . 119.7(2) ?
C6 C5 H5 . . 120.1 ?
C4 C5 H5 . . 120.1 ?
C5 C4 C3 . . 120.4(2) ?
C5 C4 C2 . . 119.7(2) ?
C3 C4 C2 . . 119.9(2) ?
C8 C3 C4 . . 119.5(2) ?
C8 C3 C1 . . 120.1(2) ?
C4 C3 C1 . . 120.4(2) ?
N1 C1 C3 . . 179.3(3) ?
C18 C19 H19 . . 180.0 ?
C19 C18 C17 . . 179.1(5) ?
O6 C17 C18 . . 112.9(3) ?
O6 C17 H17A . . 109.0 ?
C18 C17 H17A . . 109.0 ?
O6 C17 H17B . . 109.0 ?
C18 C17 H17B . . 109.0 ?
H17A C17 H17B . . 107.8 ?
C16 O6 C17 . . 113.1(2) ?
O6 C16 C14 . . 107.11(19) ?
O6 C16 H16A . . 110.3 ?
C14 C16 H16A . . 110.3 ?
O6 C16 H16B . . 110.3 ?
C14 C16 H16B . . 110.3 ?
H16A C16 H16B . . 108.5 ?
C13 C14 C9 . . 118.0(2) ?
C13 C14 C16 . . 121.1(2) ?
C9 C14 C16 . . 120.9(2) ?
N2 C2 C4 . . 179.7(3) ?
C7 C8 C3 . . 119.9(2) ?
C7 C8 H8 . . 120.1 ?
C3 C8 H8 . . 120.1 ?
C8 C7 C6 . . 120.8(2) ?
C8 C7 Cl1 . . 119.87(18) ?
C6 C7 Cl1 . . 119.37(17) ?
C12 C11 C10 . . 122.4(2) ?
C12 C11 H11 . . 118.8 ?
C10 C11 H11 . . 118.8 ?
C11 C12 C13 . . 118.1(2) ?
C11 C12 C15 . . 121.0(2) ?
C13 C12 C15 . . 121.0(2) ?
C14 C13 C12 . . 121.8(2) ?
C14 C13 H13 . . 119.1 ?
C12 C13 H13 . . 119.1 ?
C12 C15 H15A . . 109.5 ?
C12 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C12 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C23 C22 C21 O4 . . . . -87.(8) ?
C22 C21 O4 C20 . . . . 72.7(4) ?
C21 O4 C20 C10 . . . . -176.5(2) ?
O4 C20 C10 C9 . . . . 80.5(3) ?
O4 C20 C10 C11 . . . . -99.4(3) ?
C11 C10 C9 C14 . . . . 0.2(3) ?
C20 C10 C9 C14 . . . . -179.6(2) ?
C11 C10 C9 O2 . . . . 174.98(17) ?
C20 C10 C9 O2 . . . . -4.9(3) ?
C6 O2 C9 C10 . . . . 88.0(2) ?
C6 O2 C9 C14 . . . . -97.0(2) ?
C9 O2 C6 C5 . . . . -0.9(3) ?
C9 O2 C6 C7 . . . . 179.79(19) ?
O2 C6 C5 C4 . . . . -179.7(2) ?
C7 C6 C5 C4 . . . . -0.4(3) ?
C6 C5 C4 C3 . . . . -1.0(3) ?
C6 C5 C4 C2 . . . . 178.3(2) ?
C5 C4 C3 C8 . . . . 1.1(3) ?
C2 C4 C3 C8 . . . . -178.2(2) ?
C5 C4 C3 C1 . . . . 180.0(2) ?
C2 C4 C3 C1 . . . . 0.6(3) ?
C8 C3 C1 N1 . . . . 10.(20) ?
C4 C3 C1 N1 . . . . -170.(100) ?
C19 C18 C17 O6 . . . . -50.(30) ?
C18 C17 O6 C16 . . . . 70.1(4) ?
C17 O6 C16 C14 . . . . -172.8(3) ?
C10 C9 C14 C13 . . . . -0.1(3) ?
O2 C9 C14 C13 . . . . -174.84(18) ?
C10 C9 C14 C16 . . . . -179.2(2) ?
O2 C9 C14 C16 . . . . 6.0(3) ?
O6 C16 C14 C13 . . . . -99.7(2) ?
O6 C16 C14 C9 . . . . 79.4(3) ?
C5 C4 C2 N2 . . . . -150.(100) ?
C3 C4 C2 N2 . . . . 30.(100) ?
C4 C3 C8 C7 . . . . 0.3(3) ?
C1 C3 C8 C7 . . . . -178.6(2) ?
C3 C8 C7 C6 . . . . -1.7(4) ?
C3 C8 C7 Cl1 . . . . 177.81(18) ?
O2 C6 C7 C8 . . . . -178.9(2) ?
C5 C6 C7 C8 . . . . 1.8(3) ?
O2 C6 C7 Cl1 . . . . 1.6(3) ?
C5 C6 C7 Cl1 . . . . -177.73(18) ?
C9 C10 C11 C12 . . . . -0.2(3) ?
C20 C10 C11 C12 . . . . 179.7(2) ?
C10 C11 C12 C13 . . . . 0.0(3) ?
C10 C11 C12 C15 . . . . -179.0(2) ?
C9 C14 C13 C12 . . . . -0.1(3) ?
C16 C14 C13 C12 . . . . 179.0(2) ?
C11 C12 C13 C14 . . . . 0.1(3) ?
C15 C12 C13 C14 . . . . 179.2(2) ?

####################################################################### 
# 
# 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_shelxl
_audit_block_doi                 10.5517/ccdc.csd.cc23yg1l
_database_code_depnum_ccdc_archive 'CCDC 1964719'
loop_
_audit_author_name
_audit_author_address
'Sugar Precursors'
;kuwait University
Kuwait
;
_audit_update_record             
;
2019-11-10 deposited with the CCDC.	2020-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H36 N4 O6'
_chemical_formula_weight         740.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4034(9)
_cell_length_b                   10.6002(11)
_cell_length_c                   12.8112(14)
_cell_angle_alpha                65.879(5)
_cell_angle_beta                 83.922(6)
_cell_angle_gamma                82.056(6)
_cell_volume                     1030.01(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3822
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      25.0

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_F_000             388
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            8066
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.004
_diffrn_reflns_theta_max         25.013
_diffrn_reflns_theta_full        25.014
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3608
_reflns_number_gt                2152
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3608
_refine_ls_number_parameters     291
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.1472
_refine_ls_R_factor_gt           0.1059
_refine_ls_wR_factor_ref         0.3483
_refine_ls_wR_factor_gt          0.3056
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_restrained_S_all      1.228
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5303(3) 0.6427(3) 0.7655(2) 0.0552(8) Uani 1 1 d . . . . .
O2 O 0.6215(3) 0.9136(3) 0.7934(2) 0.0558(8) Uani 1 1 d . . . . .
N1 N 1.1180(4) 0.8496(4) 0.4848(3) 0.0647(11) Uani 1 1 d . . . . .
N2 N 0.8187(4) 1.0353(4) 0.2368(3) 0.0631(11) Uani 1 1 d . . . . .
C1 C 0.5956(4) 0.7202(4) 0.6602(3) 0.0461(10) Uani 1 1 d . . . . .
C2 C 0.7580(4) 0.7390(4) 0.6386(3) 0.0460(10) Uani 1 1 d . . . . .
H2 H 0.830125 0.697721 0.698723 0.055 Uiso 1 1 calc R U . . .
C3 C 0.8137(4) 0.8188(4) 0.5281(3) 0.0428(9) Uani 1 1 d . . . . .
C4 C 0.7070(4) 0.8842(4) 0.4395(3) 0.0456(10) Uani 1 1 d . . . . .
C5 C 0.5439(4) 0.8639(4) 0.4634(3) 0.0502(10) Uani 1 1 d . . . . .
H5 H 0.470795 0.906318 0.404001 0.060 Uiso 1 1 calc R U . . .
C6 C 0.4886(4) 0.7831(4) 0.5723(3) 0.0515(11) Uani 1 1 d . . . . .
H6 H 0.377607 0.770041 0.587877 0.062 Uiso 1 1 calc R U . . .
C7 C 0.6273(4) 0.5875(4) 0.8597(4) 0.0534(11) Uani 1 1 d . . . . .
C8 C 0.6345(4) 0.6643(4) 0.9236(3) 0.0504(11) Uani 1 1 d . . . . .
C9 C 0.7199(4) 0.6011(4) 1.0232(3) 0.0539(11) Uani 1 1 d . . . . .
H9 H 0.728281 0.652489 1.067831 0.065 Uiso 1 1 calc R U . . .
C10 C 0.7932(4) 0.4650(5) 1.0590(4) 0.0586(13) Uani 1 1 d . . . . .
C11 C 0.7817(5) 0.3929(5) 0.9923(4) 0.0594(12) Uani 1 1 d . . . . .
H11 H 0.831707 0.300260 1.015854 0.071 Uiso 1 1 calc R U . . .
C12 C 0.6998(5) 0.4504(5) 0.8919(4) 0.0586(12) Uani 1 1 d . . . . .
C13 C 0.5477(5) 0.8081(4) 0.8910(3) 0.0557(11) Uani 1 1 d . . . . .
H13A H 0.435913 0.806411 0.874125 0.067 Uiso 1 1 calc R U . . .
H13B H 0.542339 0.833969 0.957444 0.067 Uiso 1 1 calc R U . . .
C14 C 0.7808(5) 0.9291(5) 0.8115(4) 0.0595(12) Uani 1 1 d . . . . .
H14A H 0.822507 1.005046 0.742686 0.071 Uiso 1 1 calc R U . . .
H14B H 0.850553 0.842397 0.820607 0.071 Uiso 1 1 calc R U . . .
C15 C 0.7920(5) 0.9600(5) 0.9121(4) 0.0624(12) Uani 1 1 d . . . . .
C16 C 0.8025(6) 0.9797(6) 0.9954(5) 0.0749(14) Uani 1 1 d . . . . .
H16 H 0.810997 0.995590 1.062341 0.090 Uiso 1 1 calc R U . . .
C17 C 0.8807(5) 0.3997(5) 1.1698(4) 0.0714(15) Uani 1 1 d . . . . .
H17A H 0.883695 0.298327 1.199703 0.107 Uiso 1 1 calc R U . . .
H17B H 0.823836 0.432818 1.226165 0.107 Uiso 1 1 calc R U . . .
H17C H 0.990790 0.425910 1.154958 0.107 Uiso 1 1 calc R U . . .
C18 C 0.6817(9) 0.3675(7) 0.8253(6) 0.1054(13) Uani 1 1 d . U . . .
H18A H 0.745882 0.276559 0.861676 0.127 Uiso 0.455(5) 1 calc R U P A 1
H18B H 0.567533 0.349202 0.835215 0.127 Uiso 0.455(5) 1 calc R U P A 1
H18C H 0.572656 0.387247 0.796044 0.127 Uiso 0.545(5) 1 calc R U P A -1
H18D H 0.703061 0.266697 0.872098 0.127 Uiso 0.545(5) 1 calc R U P A -1
O3A O 0.7208(15) 0.4150(12) 0.7163(10) 0.1060(13) Uani 0.455(5) 1 d . U P A 1
C19A C 0.628(2) 0.3563(16) 0.6512(13) 0.1064(13) Uani 0.455(5) 1 d . U P A 1
H19A H 0.676162 0.386985 0.571814 0.128 Uiso 0.455(5) 1 calc R U P A 1
H19B H 0.649373 0.253749 0.686858 0.128 Uiso 0.455(5) 1 calc R U P A 1
C20A C 0.458(2) 0.3906(16) 0.6446(13) 0.1069(14) Uani 0.455(5) 1 d . U P A 1
C21A C 0.310(2) 0.3977(16) 0.6554(13) 0.1086(19) Uani 0.455(5) 1 d . U P A 1
H21A H 0.195411 0.403233 0.663733 0.130 Uiso 0.455(5) 1 calc R U P A 1
O3B O 0.8135(13) 0.4192(10) 0.7246(8) 0.1058(13) Uani 0.545(5) 1 d . U P A -1
C19B C 0.7802(16) 0.3806(13) 0.6340(10) 0.1066(13) Uani 0.545(5) 1 d D U P A -1
H19C H 0.665282 0.406510 0.616700 0.128 Uiso 0.545(5) 1 calc R U P A -1
H19D H 0.804260 0.278970 0.657555 0.128 Uiso 0.545(5) 1 calc R U P A -1
C20B C 0.8857(16) 0.4571(13) 0.5290(11) 0.1081(14) Uani 0.545(5) 1 d D U P A -1
C21B C 0.9772(16) 0.5081(14) 0.4527(10) 0.1118(19) Uani 0.545(5) 1 d D U P A -1
H21B H 1.051713 0.549667 0.390625 0.134 Uiso 0.545(5) 1 calc R U P A -1
C22 C 0.9840(5) 0.8354(4) 0.5043(3) 0.0488(10) Uani 1 1 d . . . . .
C23 C 0.7668(4) 0.9680(4) 0.3276(3) 0.0500(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.363(4) . ?
O1 C7 1.401(5) . ?
O2 C14 1.425(5) . ?
O2 C13 1.443(4) . ?
N1 C22 1.144(5) . ?
N2 C23 1.163(5) . ?
C1 C2 1.388(5) . ?
C1 C6 1.399(5) . ?
C2 C3 1.389(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.405(5) . ?
C3 C22 1.451(5) . ?
C4 C5 1.398(5) . ?
C4 C23 1.424(5) . ?
C5 C6 1.376(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.381(6) . ?
C7 C12 1.404(6) . ?
C8 C9 1.398(6) . ?
C8 C13 1.506(6) . ?
C9 C10 1.395(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(7) . ?
C10 C17 1.520(6) . ?
C11 C12 1.390(6) . ?
C11 H11 0.9500 . ?
C12 C18 1.483(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.468(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.183(7) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O3A 1.299(12) . ?
C18 O3B 1.574(11) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
O3A O3B 0.807(13) . ?
O3A C19B 1.282(15) . ?
O3A C19A 1.542(19) . ?
C19A C19B 1.315(18) . ?
C19A C20A 1.43(2) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A C21A 1.23(2) . ?
C21A H21A 0.9500 . ?
O3B C19B 1.442(16) . ?
C19B C20B 1.519(9) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21B 1.168(9) . ?
C21B H21B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C7 119.2(3) . . ?
C14 O2 C13 113.1(3) . . ?
O1 C1 C2 123.4(3) . . ?
O1 C1 C6 116.1(3) . . ?
C2 C1 C6 120.5(3) . . ?
C1 C2 C3 119.3(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 120.8(3) . . ?
C2 C3 C22 119.5(3) . . ?
C4 C3 C22 119.7(3) . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 C23 121.5(3) . . ?
C3 C4 C23 119.6(3) . . ?
C6 C5 C4 120.5(4) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C8 C7 O1 118.8(4) . . ?
C8 C7 C12 122.6(4) . . ?
O1 C7 C12 118.3(4) . . ?
C7 C8 C9 117.4(4) . . ?
C7 C8 C13 121.7(4) . . ?
C9 C8 C13 120.8(4) . . ?
C10 C9 C8 122.0(5) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C11 C10 C9 118.1(4) . . ?
C11 C10 C17 121.9(4) . . ?
C9 C10 C17 119.9(5) . . ?
C10 C11 C12 122.5(4) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C11 C12 C7 117.3(5) . . ?
C11 C12 C18 121.2(5) . . ?
C7 C12 C18 121.4(5) . . ?
O2 C13 C8 114.2(3) . . ?
O2 C13 H13A 108.7 . . ?
C8 C13 H13A 108.7 . . ?
O2 C13 H13B 108.7 . . ?
C8 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
O2 C14 C15 113.8(3) . . ?
O2 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
O2 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C16 C15 C14 177.5(5) . . ?
C15 C16 H16 180.0 . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3A C18 C12 120.2(7) . . ?
O3A C18 O3B 30.7(6) . . ?
C12 C18 O3B 102.4(6) . . ?
O3A C18 H18A 107.3 . . ?
C12 C18 H18A 107.3 . . ?
O3B C18 H18A 91.6 . . ?
O3A C18 H18B 107.3 . . ?
C12 C18 H18B 107.3 . . ?
O3B C18 H18B 138.0 . . ?
H18A C18 H18B 106.9 . . ?
O3A C18 H18C 81.0 . . ?
C12 C18 H18C 111.3 . . ?
O3B C18 H18C 111.3 . . ?
H18A C18 H18C 128.6 . . ?
H18B C18 H18C 29.3 . . ?
O3A C18 H18D 119.0 . . ?
C12 C18 H18D 111.3 . . ?
O3B C18 H18D 111.3 . . ?
H18A C18 H18D 22.3 . . ?
H18B C18 H18D 84.9 . . ?
H18C C18 H18D 109.2 . . ?
O3B O3A C19B 84.0(14) . . ?
O3B O3A C18 93.9(15) . . ?
C19B O3A C18 144.3(12) . . ?
O3B O3A C19A 137.2(16) . . ?
C19B O3A C19A 54.5(9) . . ?
C18 O3A C19A 113.1(10) . . ?
C19B C19A C20A 156.3(16) . . ?
C19B C19A O3A 52.6(8) . . ?
C20A C19A O3A 119.0(12) . . ?
C19B C19A H19A 62.1 . . ?
C20A C19A H19A 107.6 . . ?
O3A C19A H19A 107.6 . . ?
C19B C19A H19B 96.1 . . ?
C20A C19A H19B 107.6 . . ?
O3A C19A H19B 107.6 . . ?
H19A C19A H19B 107.0 . . ?
C21A C20A C19A 168.6(17) . . ?
C20A C21A H21A 180.0 . . ?
O3A O3B C19B 62.2(12) . . ?
O3A O3B C18 55.4(11) . . ?
C19B O3B C18 109.0(8) . . ?
O3A C19B C19A 72.9(10) . . ?
O3A C19B O3B 33.8(7) . . ?
C19A C19B O3B 106.0(10) . . ?
O3A C19B C20B 130.3(12) . . ?
C19A C19B C20B 134.2(14) . . ?
O3B C19B C20B 107.9(10) . . ?
O3A C19B H19C 77.7 . . ?
C19A C19B H19C 27.5 . . ?
O3B C19B H19C 110.1 . . ?
C20B C19B H19C 110.1 . . ?
O3A C19B H19D 113.4 . . ?
C19A C19B H19D 85.4 . . ?
O3B C19B H19D 110.1 . . ?
C20B C19B H19D 110.1 . . ?
H19C C19B H19D 108.4 . . ?
C21B C20B C19B 174.4(16) . . ?
C20B C21B H21B 180.0 . . ?
N1 C22 C3 179.4(5) . . ?
N2 C23 C4 178.7(4) . . ?

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 O1 C1 C2 5.3(6) . . . . ?
C7 O1 C1 C6 -174.1(4) . . . . ?
O1 C1 C2 C3 179.4(4) . . . . ?
C6 C1 C2 C3 -1.3(6) . . . . ?
C1 C2 C3 C4 2.2(6) . . . . ?
C1 C2 C3 C22 -178.2(4) . . . . ?
C2 C3 C4 C5 -2.1(6) . . . . ?
C22 C3 C4 C5 178.3(4) . . . . ?
C2 C3 C4 C23 178.6(4) . . . . ?
C22 C3 C4 C23 -1.0(6) . . . . ?
C3 C4 C5 C6 1.0(6) . . . . ?
C23 C4 C5 C6 -179.6(4) . . . . ?
C4 C5 C6 C1 -0.1(6) . . . . ?
O1 C1 C6 C5 179.6(4) . . . . ?
C2 C1 C6 C5 0.2(7) . . . . ?
C1 O1 C7 C8 91.1(4) . . . . ?
C1 O1 C7 C12 -95.4(4) . . . . ?
O1 C7 C8 C9 174.1(3) . . . . ?
C12 C7 C8 C9 0.8(5) . . . . ?
O1 C7 C8 C13 -3.1(5) . . . . ?
C12 C7 C8 C13 -176.3(3) . . . . ?
C7 C8 C9 C10 -1.1(5) . . . . ?
C13 C8 C9 C10 176.0(3) . . . . ?
C8 C9 C10 C11 0.9(5) . . . . ?
C8 C9 C10 C17 -178.2(3) . . . . ?
C9 C10 C11 C12 -0.3(6) . . . . ?
C17 C10 C11 C12 178.8(3) . . . . ?
C10 C11 C12 C7 0.0(6) . . . . ?
C10 C11 C12 C18 -176.6(4) . . . . ?
C8 C7 C12 C11 -0.3(6) . . . . ?
O1 C7 C12 C11 -173.5(3) . . . . ?
C8 C7 C12 C18 176.3(4) . . . . ?
O1 C7 C12 C18 3.0(6) . . . . ?
C14 O2 C13 C8 -61.4(5) . . . . ?
C7 C8 C13 O2 -74.2(5) . . . . ?
C9 C8 C13 O2 108.7(4) . . . . ?
C13 O2 C14 C15 -56.5(5) . . . . ?
C11 C12 C18 O3A -128.5(9) . . . . ?
C7 C12 C18 O3A 55.1(10) . . . . ?
C11 C12 C18 O3B -101.5(6) . . . . ?
C7 C12 C18 O3B 82.1(7) . . . . ?
C12 C18 O3A O3B 60.4(15) . . . . ?
C12 C18 O3A C19B 145.4(19) . . . . ?
O3B C18 O3A C19B 85(2) . . . . ?
C12 C18 O3A C19A -153.8(9) . . . . ?
O3B C18 O3A C19A 145.9(19) . . . . ?
O3B O3A C19A C19B -17(2) . . . . ?
C18 O3A C19A C19B -141.3(14) . . . . ?
O3B O3A C19A C20A -170(2) . . . . ?
C19B O3A C19A C20A -153.3(18) . . . . ?
C18 O3A C19A C20A 65.4(17) . . . . ?
C19B C19A C20A C21A -159(7) . . . . ?
O3A C19A C20A C21A -96(8) . . . . ?
C18 O3A O3B C19B 144.2(11) . . . . ?
C19A O3A O3B C19B 13.6(19) . . . . ?
C19B O3A O3B C18 -144.2(11) . . . . ?
C19A O3A O3B C18 -131(2) . . . . ?
C12 C18 O3B O3A -129.7(14) . . . . ?
O3A C18 O3B C19B -33.2(13) . . . . ?
C12 C18 O3B C19B -162.9(8) . . . . ?
O3B O3A C19B C19A 168.7(16) . . . . ?
C18 O3A C19B C19A 80(2) . . . . ?
C18 O3A C19B O3B -88(2) . . . . ?
C19A O3A C19B O3B -168.7(16) . . . . ?
O3B O3A C19B C20B -57(2) . . . . ?
C18 O3A C19B C20B -145.5(19) . . . . ?
C19A O3A C19B C20B 134(2) . . . . ?
C20A C19A C19B O3A 77(4) . . . . ?
C20A C19A C19B O3B 84(4) . . . . ?
O3A C19A C19B O3B 6.5(9) . . . . ?
C20A C19A C19B C20B -53(4) . . . . ?
O3A C19A C19B C20B -130.1(19) . . . . ?
C18 O3B C19B O3A 30.6(12) . . . . ?
O3A O3B C19B C19A -11.3(16) . . . . ?
C18 O3B C19B C19A 19.3(13) . . . . ?
O3A O3B C19B C20B 137.6(17) . . . . ?
C18 O3B C19B C20B 168.2(10) . . . . ?

_refine_diff_density_max         0.847
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.092

####################################################################### 
# 
# 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_User-defined
_audit_block_doi                 10.5517/ccdc.csd.cc23yg2m
_database_code_depnum_ccdc_archive 'CCDC 1964720'
loop_
_audit_author_name
_audit_author_address
'Sugar Precursors'
;kuwait University
Kuwait
;
_audit_update_record             
;
2019-11-10 deposited with the CCDC.	2020-05-27 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C23 H18 N2 O3'
_chemical_formula_moiety         'C23 H18 N2 O3'
_chemical_formula_weight         370.41
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.4756(7)
_cell_length_b                   11.1851(8)
_cell_length_c                   11.4936(8)
_cell_angle_alpha                101.408(7)
_cell_angle_beta                 107.744(8)
_cell_angle_gamma                117.153(9)
_cell_volume                     1047.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5368
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      26.32
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             388.00
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_T_max  0.988

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            9418
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_theta_max         26.33
_diffrn_reflns_theta_full        26.33
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4249
_reflns_number_gt                2930
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1759
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4249
_refine_ls_number_parameters     254
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1062P)²+0.0127P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.012
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.190
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL 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
O1 O 0.61130(12) 0.10577(11) 0.31333(10) 0.0596(3) Uani 1.0 2 d . . .
O2 O 0.91702(14) -0.02390(13) 0.29184(14) 0.0789(4) Uani 1.0 2 d . . .
O3 O 0.64062(13) 0.38182(11) 0.28916(11) 0.0659(4) Uani 1.0 2 d . . .
N1 N 0.33308(19) 0.05295(18) 0.43051(18) 0.0849(5) Uani 1.0 2 d . . .
N2 N 0.6021(3) 0.3590(2) 0.80218(17) 0.0912(6) Uani 1.0 2 d . . .
C1 C 0.71200(17) 0.21277(15) 0.43931(14) 0.0512(4) Uani 1.0 2 d . . .
C2 C 0.63874(17) 0.22503(15) 0.51975(14) 0.0504(4) Uani 1.0 2 d . . .
C3 C 0.73416(19) 0.33191(17) 0.65093(15) 0.0576(4) Uani 1.0 2 d . . .
C4 C 0.8997(2) 0.42230(19) 0.70026(16) 0.0683(5) Uani 1.0 2 d . . .
C5 C 0.96910(19) 0.40674(19) 0.61922(17) 0.0676(5) Uani 1.0 2 d . . .
C6 C 0.87794(18) 0.30396(18) 0.48990(16) 0.0612(4) Uani 1.0 2 d . . .
C7 C 0.46799(19) 0.12926(17) 0.46891(16) 0.0576(4) Uani 1.0 2 d . . .
C8 C 0.6593(2) 0.34680(19) 0.73391(16) 0.0676(5) Uani 1.0 2 d . . .
C9 C 0.66923(17) 0.12056(16) 0.21800(14) 0.0564(4) Uani 1.0 2 d . . .
C10 C 0.74974(19) 0.05477(17) 0.19772(16) 0.0590(4) Uani 1.0 2 d . . .
C11 C 0.8040(2) 0.07243(19) 0.10130(17) 0.0678(5) Uani 1.0 2 d . . .
C12 C 0.7780(3) 0.1504(2) 0.02763(17) 0.0725(5) Uani 1.0 2 d . . .
C13 C 0.6924(2) 0.21004(19) 0.04900(17) 0.0701(5) Uani 1.0 2 d . . .
C14 C 0.63575(19) 0.19609(17) 0.14331(15) 0.0613(4) Uani 1.0 2 d . . .
C15 C 0.7705(3) -0.0372(2) 0.27052(19) 0.0708(5) Uani 1.0 2 d . . .
C16 C 0.9195(3) -0.1437(2) 0.3138(2) 0.0788(5) Uani 1.0 2 d . . .
C17 C 0.8171(3) -0.2761(3) 0.1923(3) 0.0779(5) Uani 1.0 2 d . . .
C18 C 0.7338(4) -0.3815(3) 0.0924(3) 0.1079(8) Uani 1.0 2 d . . .
C19 C 0.8416(4) 0.1691(4) -0.0738(3) 0.1089(8) Uani 1.0 2 d . . .
C20 C 0.5415(2) 0.2585(2) 0.16506(18) 0.0700(5) Uani 1.0 2 d . . .
C21 C 0.5587(3) 0.4427(2) 0.3237(2) 0.0797(6) Uani 1.0 2 d . . .
C22 C 0.6722(3) 0.5719(3) 0.4473(3) 0.0852(6) Uani 1.0 2 d . . .
C23 C 0.7630(3) 0.6796(3) 0.5449(3) 0.1109(9) Uani 1.0 2 d . . .
H4 H 0.9630 0.4926 0.7871 0.0819 Uiso 1.0 2 calc R . .
H5 H 1.0801 0.4670 0.6524 0.0811 Uiso 1.0 2 calc R . .
H6 H 0.9273 0.2957 0.4367 0.0734 Uiso 1.0 2 calc R . .
H11 H 0.8593 0.0304 0.0861 0.0814 Uiso 1.0 2 calc R . .
H13 H 0.6724 0.2608 -0.0013 0.0841 Uiso 1.0 2 calc R . .
H15A H 0.7703 -0.0055 0.3553 0.0850 Uiso 1.0 2 calc R . .
H15B H 0.6818 -0.1388 0.2188 0.0850 Uiso 1.0 2 calc R . .
H16A H 0.8833 -0.1613 0.3806 0.0945 Uiso 1.0 2 calc R . .
H16B H 1.0291 -0.1191 0.3477 0.0945 Uiso 1.0 2 calc R . .
H18 H 0.6680 -0.4648 0.0134 0.1295 Uiso 1.0 2 calc R . .
H19A H 0.8990 0.1224 -0.0737 0.1307 Uiso 1.0 2 calc R . .
H19B H 0.9127 0.2715 -0.0515 0.1307 Uiso 1.0 2 calc R . .
H19C H 0.7532 0.1252 -0.1607 0.1307 Uiso 1.0 2 calc R . .
H20A H 0.5089 0.2881 0.0936 0.0840 Uiso 1.0 2 calc R . .
H20B H 0.4455 0.1855 0.1661 0.0840 Uiso 1.0 2 calc R . .
H21A H 0.4707 0.3719 0.3350 0.0956 Uiso 1.0 2 calc R . .
H21B H 0.5145 0.4692 0.2537 0.0956 Uiso 1.0 2 calc R . .
H23 H 0.8347 0.7647 0.6221 0.1331 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C1 1.3685(15) yes . .
O1 C9 1.408(3) yes . .
O2 C15 1.409(3) yes . .
O2 C16 1.422(4) yes . .
O3 C20 1.4236(19) yes . .
O3 C21 1.412(4) yes . .
N1 C7 1.136(3) yes . .
N2 C8 1.146(4) yes . .
C1 C2 1.393(3) yes . .
C1 C6 1.390(2) yes . .
C2 C3 1.4068(19) yes . .
C2 C7 1.433(3) yes . .
C3 C4 1.387(3) yes . .
C3 C8 1.437(4) yes . .
C4 C5 1.375(4) yes . .
C5 C6 1.378(2) yes . .
C9 C10 1.388(4) yes . .
C9 C14 1.396(3) yes . .
C10 C11 1.399(3) yes . .
C10 C15 1.496(4) yes . .
C11 C12 1.386(4) yes . .
C12 C13 1.387(4) yes . .
C12 C19 1.513(5) yes . .
C13 C14 1.388(3) yes . .
C14 C20 1.495(4) yes . .
C16 C17 1.454(3) yes . .
C17 C18 1.176(3) yes . .
C21 C22 1.452(3) yes . .
C22 C23 1.176(3) yes . .
C4 H4 0.930 no . .
C5 H5 0.930 no . .
C6 H6 0.930 no . .
C11 H11 0.930 no . .
C13 H13 0.930 no . .
C15 H15A 0.970 no . .
C15 H15B 0.970 no . .
C16 H16A 0.970 no . .
C16 H16B 0.970 no . .
C18 H18 0.930 no . .
C19 H19A 0.960 no . .
C19 H19B 0.960 no . .
C19 H19C 0.960 no . .
C20 H20A 0.970 no . .
C20 H20B 0.970 no . .
C21 H21A 0.970 no . .
C21 H21B 0.970 no . .
C23 H23 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 O1 C9 116.61(11) yes . . .
C15 O2 C16 112.83(16) yes . . .
C20 O3 C21 112.81(15) yes . . .
O1 C1 C2 115.80(13) yes . . .
O1 C1 C6 124.31(18) yes . . .
C2 C1 C6 119.87(13) yes . . .
C1 C2 C3 119.27(14) yes . . .
C1 C2 C7 120.10(13) yes . . .
C3 C2 C7 120.63(18) yes . . .
C2 C3 C4 120.29(19) yes . . .
C2 C3 C8 119.64(15) yes . . .
C4 C3 C8 120.06(14) yes . . .
C3 C4 C5 119.23(14) yes . . .
C4 C5 C6 121.53(16) yes . . .
C1 C6 C5 119.8(2) yes . . .
N1 C7 C2 178.9(3) yes . . .
N2 C8 C3 178.6(3) yes . . .
O1 C9 C10 119.39(17) yes . . .
O1 C9 C14 117.69(19) yes . . .
C10 C9 C14 122.85(19) yes . . .
C9 C10 C11 116.9(2) yes . . .
C9 C10 C15 121.6(2) yes . . .
C11 C10 C15 121.3(3) yes . . .
C10 C11 C12 122.2(3) yes . . .
C11 C12 C13 118.5(3) yes . . .
C11 C12 C19 120.4(3) yes . . .
C13 C12 C19 121.2(3) yes . . .
C12 C13 C14 121.9(3) yes . . .
C9 C14 C13 117.6(3) yes . . .
C9 C14 C20 120.51(19) yes . . .
C13 C14 C20 121.9(2) yes . . .
O2 C15 C10 109.68(18) yes . . .
O2 C16 C17 111.7(2) yes . . .
C16 C17 C18 178.5(4) yes . . .
O3 C20 C14 108.33(15) yes . . .
O3 C21 C22 108.37(19) yes . . .
C21 C22 C23 177.5(4) yes . . .
C3 C4 H4 120.379 no . . .
C5 C4 H4 120.393 no . . .
C4 C5 H5 119.234 no . . .
C6 C5 H5 119.233 no . . .
C1 C6 H6 120.104 no . . .
C5 C6 H6 120.106 no . . .
C10 C11 H11 118.902 no . . .
C12 C11 H11 118.895 no . . .
C12 C13 H13 119.069 no . . .
C14 C13 H13 119.068 no . . .
O2 C15 H15A 109.736 no . . .
O2 C15 H15B 109.735 no . . .
C10 C15 H15A 109.732 no . . .
C10 C15 H15B 109.727 no . . .
H15A C15 H15B 108.209 no . . .
O2 C16 H16A 109.292 no . . .
O2 C16 H16B 109.286 no . . .
C17 C16 H16A 109.289 no . . .
C17 C16 H16B 109.293 no . . .
H16A C16 H16B 107.953 no . . .
C17 C18 H18 179.992 no . . .
C12 C19 H19A 109.478 no . . .
C12 C19 H19B 109.469 no . . .
C12 C19 H19C 109.467 no . . .
H19A C19 H19B 109.472 no . . .
H19A C19 H19C 109.475 no . . .
H19B C19 H19C 109.466 no . . .
O3 C20 H20A 110.031 no . . .
O3 C20 H20B 110.031 no . . .
C14 C20 H20A 110.025 no . . .
C14 C20 H20B 110.027 no . . .
H20A C20 H20B 108.390 no . . .
O3 C21 H21A 110.028 no . . .
O3 C21 H21B 110.023 no . . .
C22 C21 H21A 110.021 no . . .
C22 C21 H21B 110.018 no . . .
H21A C21 H21B 108.378 no . . .
C22 C23 H23 179.998 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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 O1 C9 C10 91.89(17) no . . . .
C1 O1 C9 C14 -91.04(16) no . . . .
C9 O1 C1 C2 159.81(15) no . . . .
C9 O1 C1 C6 -21.7(3) no . . . .
C15 O2 C16 C17 71.9(3) no . . . .
C16 O2 C15 C10 -158.03(14) no . . . .
C20 O3 C21 C22 -176.79(16) no . . . .
C21 O3 C20 C14 -175.72(16) no . . . .
O1 C1 C2 C3 179.66(15) no . . . .
O1 C1 C2 C7 -0.2(3) no . . . .
O1 C1 C6 C5 -178.81(16) no . . . .
C2 C1 C6 C5 -0.4(3) no . . . .
C6 C1 C2 C3 1.1(3) no . . . .
C6 C1 C2 C7 -178.74(17) no . . . .
C1 C2 C3 C4 -1.1(3) no . . . .
C1 C2 C3 C8 179.05(16) no . . . .
C7 C2 C3 C4 178.74(17) no . . . .
C7 C2 C3 C8 -1.1(3) no . . . .
C2 C3 C4 C5 0.4(4) no . . . .
C8 C3 C4 C5 -179.79(19) no . . . .
C3 C4 C5 C6 0.4(4) no . . . .
C4 C5 C6 C1 -0.3(4) no . . . .
O1 C9 C10 C11 179.68(8) no . . . .
O1 C9 C10 C15 2.68(15) no . . . .
O1 C9 C14 C13 -179.75(8) no . . . .
O1 C9 C14 C20 0.02(15) no . . . .
C10 C9 C14 C13 -2.78(16) no . . . .
C10 C9 C14 C20 176.98(10) no . . . .
C14 C9 C10 C11 2.77(16) no . . . .
C14 C9 C10 C15 -174.24(10) no . . . .
C9 C10 C11 C12 -0.66(17) no . . . .
C9 C10 C15 O2 -148.00(13) no . . . .
C11 C10 C15 O2 35.12(17) no . . . .
C15 C10 C11 C12 176.36(10) no . . . .
C10 C11 C12 C13 -1.32(19) no . . . .
C10 C11 C12 C19 178.84(10) no . . . .
C11 C12 C13 C14 1.32(19) no . . . .
C19 C12 C13 C14 -178.84(13) no . . . .
C12 C13 C14 C9 0.65(18) no . . . .
C12 C13 C14 C20 -179.12(11) no . . . .
C9 C14 C20 O3 72.05(17) no . . . .
C13 C14 C20 O3 -108.19(16) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 O3 3.038(2) no . .
O1 N1 3.434(3) no . .
O1 C7 2.708(3) no . .
O1 C15 2.864(4) no . .
O1 C20 2.809(3) no . .
O2 C11 2.807(3) no . .
O2 C18 3.409(4) no . .
O3 C1 2.985(3) no . .
O3 C2 3.455(3) no . .
O3 C6 3.397(3) no . .
O3 C9 3.050(3) no . .
O3 C13 3.372(3) no . .
O3 C23 3.363(4) no . .
N1 C1 3.488(3) no . .
N1 C3 3.4966(19) no . .
N1 C8 3.549(2) no . .
N2 C2 3.506(3) no . .
N2 C4 3.483(4) no . .
N2 C7 3.575(3) no . .
C1 C4 2.788(2) no . .
C1 C10 3.218(3) no . .
C1 C14 3.194(3) no . .
C1 C15 3.478(4) no . .
C1 C20 3.381(3) no . .
C2 C5 2.768(3) no . .
C2 C9 3.593(3) no . .
C3 C6 2.773(3) no . .
C6 C9 2.8214(19) no . .
C6 C10 3.314(3) no . .
C6 C14 3.592(3) no . .
C6 C15 3.568(3) no . .
C7 C8 2.848(2) no . .
C9 C12 2.767(3) no . .
C10 C13 2.793(4) no . .
C11 C14 2.780(4) no . .
C15 C17 2.949(4) no . .
O2 C23 3.334(3) no . 2_766
O3 C5 3.314(2) no . 2_766
N1 C1 3.493(3) no . 2_656
N1 C2 3.394(3) no . 2_656
N1 C16 3.464(3) no . 1_455
N1 C23 3.553(5) no . 2_666
N2 C15 3.590(3) no . 2_656
N2 C18 3.341(4) no . 1_566
C1 N1 3.493(3) no . 2_656
C2 N1 3.394(3) no . 2_656
C5 O3 3.314(2) no . 2_766
C5 C6 3.565(3) no . 2_766
C6 C5 3.565(3) no . 2_766
C7 C7 3.408(4) no . 2_656
C11 C20 3.565(2) no . 2_655
C15 N2 3.590(3) no . 2_656
C16 N1 3.464(3) no . 1_655
C18 N2 3.341(4) no . 1_544
C20 C11 3.565(2) no . 2_655
C23 O2 3.334(3) no . 2_766
C23 N1 3.553(5) no . 2_666
O1 H6 2.6478 no . .
O1 H15A 2.4891 no . .
O1 H15B 3.2196 no . .
O1 H20B 2.6253 no . .
O2 H6 3.5698 no . .
O2 H11 2.5213 no . .
O3 H13 3.5200 no . .
N2 H4 3.4497 no . .
C1 H5 3.2304 no . .
C1 H15A 2.8378 no . .
C1 H20B 3.3534 no . .
C2 H4 3.2649 no . .
C2 H6 3.2486 no . .
C2 H21A 3.4708 no . .
C3 H5 3.2206 no . .
C4 H6 3.2372 no . .
C6 H4 3.2395 no . .
C6 H15A 2.9835 no . .
C7 H21A 3.3678 no . .
C8 H4 2.6148 no . .
C9 H6 2.5573 no . .
C9 H11 3.2163 no . .
C9 H13 3.2221 no . .
C9 H15A 2.6122 no . .
C9 H15B 2.9650 no . .
C9 H20A 3.2936 no . .
C9 H20B 2.6923 no . .
C10 H6 2.7653 no . .
C11 H13 3.2203 no . .
C11 H15A 3.2803 no . .
C11 H15B 2.9326 no . .
C11 H19A 2.5507 no . .
C11 H19B 3.1294 no . .
C11 H19C 3.1161 no . .
C13 H11 3.2194 no . .
C13 H19A 3.2990 no . .
C13 H19B 2.7615 no . .
C13 H19C 2.7744 no . .
C13 H20A 2.5839 no . .
C13 H20B 3.1936 no . .
C14 H6 3.3271 no . .
C15 H6 3.1461 no . .
C15 H11 2.6684 no . .
C15 H16A 2.4917 no . .
C15 H16B 3.1751 no . .
C16 H15A 2.7252 no . .
C16 H15B 2.4262 no . .
C16 H18 3.5602 no . .
C17 H15A 3.5472 no . .
C17 H15B 2.5544 no . .
C18 H15B 3.1701 no . .
C18 H16A 3.0954 no . .
C18 H16B 3.0927 no . .
C19 H11 2.6463 no . .
C19 H13 2.6660 no . .
C20 H13 2.6691 no . .
C20 H21A 2.5952 no . .
C20 H21B 2.5502 no . .
C21 H20A 2.6055 no . .
C21 H20B 2.5461 no . .
C21 H23 3.5575 no . .
C23 H21A 3.1041 no . .
C23 H21B 3.0816 no . .
H4 H5 2.2997 no . .
H5 H6 2.2990 no . .
H6 H15A 2.7724 no . .
H11 H15A 3.5369 no . .
H11 H15B 3.0038 no . .
H11 H19A 2.3298 no . .
H11 H19B 3.3072 no . .
H11 H19C 3.2783 no . .
H13 H19A 3.5736 no . .
H13 H19B 2.7060 no . .
H13 H19C 2.7186 no . .
H13 H20A 2.3878 no . .
H13 H20B 3.4157 no . .
H15A H16A 2.5296 no . .
H15A H16B 3.4945 no . .
H15B H16A 2.5013 no . .
H15B H16B 3.3656 no . .
H20A H21A 2.9546 no . .
H20A H21B 2.4175 no . .
H20B H21A 2.4018 no . .
H20B H21B 2.7937 no . .
O1 H19C 3.0748 no . 2_655
O2 H16A 3.3165 no . 2_756
O2 H23 2.5616 no . 2_766
O3 H5 2.3888 no . 2_766
N1 H15A 3.0219 no . 2_656
N1 H16B 2.5663 no . 1_455
N1 H19C 2.9340 no . 2_655
N1 H23 3.2748 no . 2_666
N2 H13 2.7488 no . 1_556
N2 H15A 3.5936 no . 2_656
N2 H15B 2.7588 no . 2_656
N2 H18 2.4699 no . 1_566
N2 H21B 2.7844 no . 2_666
C3 H19C 3.4949 no . 1_556
C4 H19B 3.5887 no . 1_556
C5 H6 3.2624 no . 2_766
C5 H16B 3.3221 no . 2_756
C6 H5 3.2409 no . 2_766
C6 H16B 3.3122 no . 2_756
C7 H19C 3.3180 no . 2_655
C8 H13 3.3512 no . 1_556
C8 H15B 3.5459 no . 2_656
C8 H18 3.4262 no . 1_566
C8 H19B 3.5651 no . 1_556
C8 H19C 3.3568 no . 1_556
C8 H21B 3.3220 no . 2_666
C10 H23 3.4849 no . 2_766
C11 H20A 3.4510 no . 2_655
C11 H20B 3.0519 no . 2_655
C11 H23 3.4401 no . 2_766
C12 H4 3.3266 no . 2_766
C12 H20B 3.1685 no . 2_655
C13 H4 3.1717 no . 2_766
C13 H5 3.5721 no . 2_766
C14 H5 3.2521 no . 2_766
C15 H23 3.4363 no . 2_766
C16 H15A 3.5795 no . 2_756
C16 H16A 3.5561 no . 2_756
C16 H23 3.5755 no . 2_766
C17 H5 3.3668 no . 2_756
C17 H19A 3.5200 no . 2_755
C17 H21B 3.5469 no . 1_545
C18 H5 3.5553 no . 2_756
C18 H18 3.4061 no . 2_645
C18 H19B 3.5459 no . 2_755
C18 H20A 3.3619 no . 1_545
C18 H20A 3.4810 no . 2_655
C18 H21B 3.4392 no . 1_545
C19 H20B 3.3766 no . 2_655
C20 H5 3.2885 no . 2_766
C20 H11 3.5978 no . 2_655
C21 H5 3.3442 no . 2_766
C22 H5 3.2982 no . 2_766
C22 H6 3.4217 no . 2_766
C22 H16A 3.2086 no . 1_565
C22 H21A 3.3788 no . 2_666
C23 H6 3.0638 no . 2_766
C23 H16A 3.0089 no . 1_565
C23 H21A 3.0519 no . 2_666
H4 C12 3.3266 no . 2_766
H4 C13 3.1717 no . 2_766
H4 H13 3.1971 no . 2_766
H4 H19B 3.3245 no . 1_556
H4 H19B 3.0286 no . 2_766
H5 O3 2.3888 no . 2_766
H5 C6 3.2409 no . 2_766
H5 C13 3.5721 no . 2_766
H5 C14 3.2521 no . 2_766
H5 C17 3.3668 no . 2_756
H5 C18 3.5553 no . 2_756
H5 C20 3.2885 no . 2_766
H5 C21 3.3442 no . 2_766
H5 C22 3.2982 no . 2_766
H5 H6 3.0528 no . 2_766
H5 H16A 3.5702 no . 2_756
H5 H16B 3.5194 no . 2_756
H6 C5 3.2624 no . 2_766
H6 C22 3.4217 no . 2_766
H6 C23 3.0638 no . 2_766
H6 H5 3.0528 no . 2_766
H6 H16A 3.4688 no . 2_756
H6 H16B 3.5110 no . 2_756
H6 H23 3.0838 no . 2_766
H11 C20 3.5978 no . 2_655
H11 H20A 3.3952 no . 2_655
H11 H20B 2.9972 no . 2_655
H11 H23 3.2366 no . 2_766
H13 N2 2.7488 no . 1_554
H13 C8 3.3512 no . 1_554
H13 H4 3.1971 no . 2_766
H13 H15B 3.2027 no . 2_655
H13 H18 3.0629 no . 1_565
H15A N1 3.0219 no . 2_656
H15A N2 3.5936 no . 2_656
H15A C16 3.5795 no . 2_756
H15A H16A 3.2751 no . 2_756
H15A H16B 3.0143 no . 2_756
H15B N2 2.7588 no . 2_656
H15B C8 3.5459 no . 2_656
H15B H13 3.2027 no . 2_655
H15B H20A 3.1437 no . 2_655
H16A O2 3.3165 no . 2_756
H16A C16 3.5561 no . 2_756
H16A C22 3.2086 no . 1_545
H16A C23 3.0089 no . 1_545
H16A H5 3.5702 no . 2_756
H16A H6 3.4688 no . 2_756
H16A H15A 3.2751 no . 2_756
H16A H16A 3.2361 no . 2_756
H16A H16B 3.4904 no . 2_756
H16A H23 3.1670 no . 1_545
H16B N1 2.5663 no . 1_655
H16B C5 3.3221 no . 2_756
H16B C6 3.3122 no . 2_756
H16B H5 3.5194 no . 2_756
H16B H6 3.5110 no . 2_756
H16B H15A 3.0143 no . 2_756
H16B H16A 3.4904 no . 2_756
H16B H19A 3.4512 no . 2_755
H16B H19C 3.5912 no . 2_755
H16B H23 3.4429 no . 2_766
H18 N2 2.4699 no . 1_544
H18 C8 3.4262 no . 1_544
H18 C18 3.4061 no . 2_645
H18 H13 3.0629 no . 1_545
H18 H18 3.1332 no . 2_645
H18 H20A 3.0009 no . 1_545
H18 H20A 3.4300 no . 2_655
H18 H21B 3.0598 no . 2_655
H19A C17 3.5200 no . 2_755
H19A H16B 3.4512 no . 2_755
H19A H20B 3.2991 no . 2_655
H19B C4 3.5887 no . 1_554
H19B C8 3.5651 no . 1_554
H19B C18 3.5459 no . 2_755
H19B H4 3.3245 no . 1_554
H19B H4 3.0286 no . 2_766
H19C O1 3.0748 no . 2_655
H19C N1 2.9340 no . 2_655
H19C C3 3.4949 no . 1_554
H19C C7 3.3180 no . 2_655
H19C C8 3.3568 no . 1_554
H19C H16B 3.5912 no . 2_755
H19C H20B 3.1053 no . 2_655
H20A C11 3.4510 no . 2_655
H20A C18 3.3619 no . 1_565
H20A C18 3.4810 no . 2_655
H20A H11 3.3952 no . 2_655
H20A H15B 3.1437 no . 2_655
H20A H18 3.0009 no . 1_565
H20A H18 3.4300 no . 2_655
H20B C11 3.0519 no . 2_655
H20B C12 3.1685 no . 2_655
H20B C19 3.3766 no . 2_655
H20B H11 2.9972 no . 2_655
H20B H19A 3.2991 no . 2_655
H20B H19C 3.1053 no . 2_655
H21A C22 3.3788 no . 2_666
H21A C23 3.0519 no . 2_666
H21A H23 3.1001 no . 2_666
H21B N2 2.7844 no . 2_666
H21B C8 3.3220 no . 2_666
H21B C17 3.5469 no . 1_565
H21B C18 3.4392 no . 1_565
H21B H18 3.0598 no . 2_655
H23 O2 2.5616 no . 2_766
H23 N1 3.2748 no . 2_666
H23 C10 3.4849 no . 2_766
H23 C11 3.4401 no . 2_766
H23 C15 3.4363 no . 2_766
H23 C16 3.5755 no . 2_766
H23 H6 3.0838 no . 2_766
H23 H11 3.2366 no . 2_766
H23 H16A 3.1670 no . 1_565
H23 H16B 3.4429 no . 2_766
H23 H21A 3.1001 no . 2_666

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

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
