# Supplementary Information (SI) for RSC Medicinal Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_ito20220308
_database_code_depnum_ccdc_archive 'CCDC 2224678'
loop_
_audit_author_name
_audit_author_address
'Kenichiro Nagai'
;School pf Pharmacy, Kitasato University
Japan
;
_audit_update_record             
;
2022-12-06 deposited with the CCDC.	2024-09-17 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C23 H24 N2 O'
_chemical_formula_moiety         'C23 H24 N2 O'
_chemical_formula_weight         344.46
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   21.6310(4)
_cell_length_b                   5.52013(10)
_cell_length_c                   30.7878(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.895(6)
_cell_angle_gamma                90.0000
_cell_volume                     3675.80(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17376
_cell_measurement_theta_min      4.09
_cell_measurement_theta_max      68.22
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472.00
_exptl_absorpt_coefficient_mu    0.595
_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  0.836

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

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            19648
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_theta_max         68.218
_diffrn_reflns_theta_min         4.088
_diffrn_reflns_theta_full        67.687
_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
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_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             3366
_reflns_number_gt                3056
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0958
_refine_ls_wR_factor_gt          0.0934
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3366
_refine_ls_number_parameters     235
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0430P)²+2.8001P] 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          0.001
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.20
_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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O25 O 0.21033(4) 0.37295(17) 0.45391(3) 0.0226(2) Uani 1 8 d . . .
N2 N 0.14950(5) 0.3413(2) 0.43280(3) 0.0194(2) Uani 1 8 d . . .
N26 N 0.26429(5) 0.2133(2) 0.39298(3) 0.0215(2) Uani 1 8 d . . .
C2 C 0.09603(5) 0.4813(2) 0.49885(4) 0.0191(3) Uani 1 8 d . . .
C3 C 0.15778(5) 0.3911(2) 0.38585(4) 0.0182(3) Uani 1 8 d . . .
C4 C 0.31764(5) 0.4606(2) 0.33774(4) 0.0208(3) Uani 1 8 d . . .
C5 C 0.20565(5) 0.2104(2) 0.36864(4) 0.0197(3) Uani 1 8 d . . .
C6 C 0.09716(5) 0.3614(2) 0.36142(4) 0.0179(3) Uani 1 8 d . . .
C7 C 0.11299(6) 0.5351(2) 0.45246(4) 0.0209(3) Uani 1 8 d . . .
C8 C 0.06335(6) 0.2725(3) 0.50878(4) 0.0232(3) Uani 1 8 d . . .
C9 C 0.30171(6) 0.4325(3) 0.38510(4) 0.0232(3) Uani 1 8 d . . .
C10 C 0.25061(6) 0.1861(3) 0.43853(4) 0.0243(3) Uani 1 8 d . . .
C11 C 0.00593(6) 0.1289(3) 0.34279(4) 0.0251(3) Uani 1 8 d . . .
C12 C 0.06025(6) 0.1569(2) 0.36694(4) 0.0219(3) Uani 1 8 d . . .
C13 C 0.35210(6) 0.2836(3) 0.31674(4) 0.0219(3) Uani 1 8 d . . .
C14 C 0.08956(6) 0.6046(3) 0.57379(4) 0.0254(3) Uani 1 8 d . . .
C15 C 0.31282(6) 0.6878(3) 0.27046(5) 0.0287(3) Uani 1 8 d . . .
C16 C 0.36706(6) 0.3094(3) 0.27340(4) 0.0249(3) Uani 1 8 d . . .
C17 C 0.04342(6) 0.2306(3) 0.55073(4) 0.0240(3) Uani 1 8 d . . .
C18 C 0.29816(6) 0.6624(3) 0.31412(4) 0.0268(3) Uani 1 8 d . . .
C19 C 0.10976(6) 0.6454(2) 0.53178(4) 0.0229(3) Uani 1 8 d . . .
C20 C 0.07832(6) 0.5361(2) 0.33151(4) 0.0207(3) Uani 1 8 d . . .
C21 C -0.01231(6) 0.3034(3) 0.31286(4) 0.0252(3) Uani 1 8 d . . .
C22 C 0.02379(6) 0.5078(3) 0.30744(4) 0.0241(3) Uani 1 8 d . . .
C23 C 0.34773(6) 0.5120(3) 0.25014(4) 0.0260(3) Uani 1 8 d . . .
C24 C 0.05584(6) 0.3988(3) 0.58318(4) 0.0232(3) Uani 1 8 d . . .
H3 H 0.17337 0.56015 0.382 0.0219 Uiso 1 8 calc R . .
H5A H 0.188 0.04512 0.3698 0.0236 Uiso 1 8 calc R . .
H5B H 0.21376 0.24842 0.33783 0.0236 Uiso 1 8 calc R . .
H7A H 0.07466 0.55922 0.435 0.0250 Uiso 1 8 calc R . .
H7B H 0.13692 0.68786 0.45165 0.0250 Uiso 1 8 calc R . .
H8 H 0.05454 0.15725 0.48663 0.0278 Uiso 1 8 calc R . .
H9A H 0.34037 0.42327 0.40266 0.0279 Uiso 1 8 calc R . .
H9B H 0.27847 0.57692 0.39467 0.0279 Uiso 1 8 calc R . .
H10A H 0.23097 0.02643 0.44318 0.0292 Uiso 1 8 calc R . .
H10B H 0.28974 0.18983 0.45564 0.0292 Uiso 1 8 calc R . .
H11 H -0.01891 -0.011 0.34682 0.0302 Uiso 1 8 calc R . .
H12 H 0.07232 0.03603 0.38734 0.0263 Uiso 1 8 calc R . .
H13 H 0.36545 0.144 0.3323 0.0263 Uiso 1 8 calc R . .
H14 H 0.09893 0.71834 0.59609 0.0305 Uiso 1 8 calc R . .
H15 H 0.29889 0.82565 0.25463 0.0345 Uiso 1 8 calc R . .
H16 H 0.39068 0.18768 0.2595 0.0299 Uiso 1 8 calc R . .
H17 H 0.02129 0.08677 0.55722 0.0288 Uiso 1 8 calc R . .
H18 H 0.27455 0.78435 0.32795 0.0321 Uiso 1 8 calc R . .
H19 H 0.13314 0.78654 0.52556 0.0274 Uiso 1 8 calc R . .
H20 H 0.10297 0.67644 0.32744 0.0248 Uiso 1 8 calc R . .
H21 H -0.04929 0.28291 0.29622 0.0302 Uiso 1 8 calc R . .
H22 H 0.01134 0.62913 0.28724 0.0289 Uiso 1 8 calc R . .
H23 H 0.35838 0.5299 0.2205 0.0312 Uiso 1 8 calc R . .
H24 H 0.04124 0.3727 0.61174 0.0278 Uiso 1 8 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# 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
O25 N2 1.4689(14) yes . .
O25 C10 1.4352(16) yes . .
N2 C3 1.4850(15) yes . .
N2 C7 1.4663(17) yes . .
N26 C5 1.4632(15) yes . .
N26 C9 1.4776(18) yes . .
N26 C10 1.4456(16) yes . .
C2 C7 1.5096(17) yes . .
C2 C8 1.3887(18) yes . .
C2 C19 1.3881(18) yes . .
C3 C5 1.5377(17) yes . .
C3 C6 1.5104(16) yes . .
C4 C9 1.5115(17) yes . .
C4 C13 1.3942(18) yes . .
C4 C18 1.3917(19) yes . .
C6 C12 1.3945(18) yes . .
C6 C20 1.3900(18) yes . .
C8 C17 1.3874(18) yes . .
C11 C12 1.3893(18) yes . .
C11 C21 1.3863(19) yes . .
C13 C16 1.3852(18) yes . .
C14 C19 1.3900(18) yes . .
C14 C24 1.3832(19) yes . .
C15 C18 1.393(2) yes . .
C15 C23 1.385(2) yes . .
C16 C23 1.3892(19) yes . .
C17 C24 1.3870(18) yes . .
C20 C22 1.3919(18) yes . .
C21 C22 1.384(2) yes . .
C3 H3 1.000 no . .
C5 H5A 0.990 no . .
C5 H5B 0.990 no . .
C7 H7A 0.990 no . .
C7 H7B 0.990 no . .
C8 H8 0.950 no . .
C9 H9A 0.990 no . .
C9 H9B 0.990 no . .
C10 H10A 0.990 no . .
C10 H10B 0.990 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 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
N2 O25 C10 108.22(9) yes . . .
O25 N2 C3 106.73(9) yes . . .
O25 N2 C7 102.41(9) yes . . .
C3 N2 C7 109.91(10) yes . . .
C5 N26 C9 113.42(10) yes . . .
C5 N26 C10 107.86(10) yes . . .
C9 N26 C10 111.42(10) yes . . .
C7 C2 C8 120.23(11) yes . . .
C7 C2 C19 120.69(11) yes . . .
C8 C2 C19 118.98(11) yes . . .
N2 C3 C5 107.90(10) yes . . .
N2 C3 C6 110.34(9) yes . . .
C5 C3 C6 110.00(10) yes . . .
C9 C4 C13 120.45(11) yes . . .
C9 C4 C18 120.98(11) yes . . .
C13 C4 C18 118.57(11) yes . . .
N26 C5 C3 113.55(10) yes . . .
C3 C6 C12 121.43(11) yes . . .
C3 C6 C20 119.85(11) yes . . .
C12 C6 C20 118.67(11) yes . . .
N2 C7 C2 112.80(10) yes . . .
C2 C8 C17 120.67(12) yes . . .
N26 C9 C4 112.11(10) yes . . .
O25 C10 N26 112.33(11) yes . . .
C12 C11 C21 120.53(13) yes . . .
C6 C12 C11 120.39(12) yes . . .
C4 C13 C16 120.62(12) yes . . .
C19 C14 C24 120.13(12) yes . . .
C18 C15 C23 119.94(13) yes . . .
C13 C16 C23 120.42(12) yes . . .
C8 C17 C24 119.96(12) yes . . .
C4 C18 C15 120.88(12) yes . . .
C2 C19 C14 120.48(12) yes . . .
C6 C20 C22 120.81(12) yes . . .
C11 C21 C22 119.45(12) yes . . .
C20 C22 C21 120.15(12) yes . . .
C15 C23 C16 119.55(12) yes . . .
C14 C24 C17 119.74(12) yes . . .
N2 C3 H3 109.528 no . . .
C5 C3 H3 109.527 no . . .
C6 C3 H3 109.518 no . . .
N26 C5 H5A 108.861 no . . .
N26 C5 H5B 108.862 no . . .
C3 C5 H5A 108.856 no . . .
C3 C5 H5B 108.856 no . . .
H5A C5 H5B 107.702 no . . .
N2 C7 H7A 109.020 no . . .
N2 C7 H7B 109.026 no . . .
C2 C7 H7A 109.044 no . . .
C2 C7 H7B 109.037 no . . .
H7A C7 H7B 107.791 no . . .
C2 C8 H8 119.678 no . . .
C17 C8 H8 119.652 no . . .
N26 C9 H9A 109.187 no . . .
N26 C9 H9B 109.182 no . . .
C4 C9 H9A 109.191 no . . .
C4 C9 H9B 109.186 no . . .
H9A C9 H9B 107.892 no . . .
O25 C10 H10A 109.151 no . . .
O25 C10 H10B 109.143 no . . .
N26 C10 H10A 109.124 no . . .
N26 C10 H10B 109.131 no . . .
H10A C10 H10B 107.861 no . . .
C12 C11 H11 119.729 no . . .
C21 C11 H11 119.743 no . . .
C6 C12 H12 119.804 no . . .
C11 C12 H12 119.806 no . . .
C4 C13 H13 119.688 no . . .
C16 C13 H13 119.689 no . . .
C19 C14 H14 119.927 no . . .
C24 C14 H14 119.942 no . . .
C18 C15 H15 120.041 no . . .
C23 C15 H15 120.014 no . . .
C13 C16 H16 119.789 no . . .
C23 C16 H16 119.796 no . . .
C8 C17 H17 120.013 no . . .
C24 C17 H17 120.032 no . . .
C4 C18 H18 119.570 no . . .
C15 C18 H18 119.548 no . . .
C2 C19 H19 119.758 no . . .
C14 C19 H19 119.765 no . . .
C6 C20 H20 119.596 no . . .
C22 C20 H20 119.591 no . . .
C11 C21 H21 120.270 no . . .
C22 C21 H21 120.285 no . . .
C20 C22 H22 119.920 no . . .
C21 C22 H22 119.931 no . . .
C15 C23 H23 120.220 no . . .
C16 C23 H23 120.225 no . . .
C14 C24 H24 120.133 no . . .
C17 C24 H24 120.123 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
N2 O25 C10 N26 67.22(11) no . . . .
C10 O25 N2 C3 -66.61(10) no . . . .
C10 O25 N2 C7 177.90(8) no . . . .
O25 N2 C3 C5 59.53(10) no . . . .
O25 N2 C3 C6 179.73(8) no . . . .
O25 N2 C7 C2 -73.93(10) no . . . .
C3 N2 C7 C2 172.92(8) no . . . .
C7 N2 C3 C5 169.87(8) no . . . .
C7 N2 C3 C6 -69.93(12) no . . . .
C5 N26 C9 C4 -59.33(13) no . . . .
C9 N26 C5 C3 -72.03(12) no . . . .
C5 N26 C10 O25 -58.07(13) no . . . .
C10 N26 C5 C3 51.88(13) no . . . .
C9 N26 C10 O25 67.04(13) no . . . .
C10 N26 C9 C4 178.73(9) no . . . .
C7 C2 C8 C17 -175.02(10) no . . . .
C8 C2 C7 N2 -57.27(14) no . . . .
C7 C2 C19 C14 174.64(10) no . . . .
C19 C2 C7 N2 126.30(11) no . . . .
C8 C2 C19 C14 -1.83(17) no . . . .
C19 C2 C8 C17 1.47(18) no . . . .
N2 C3 C5 N26 -54.83(12) no . . . .
N2 C3 C6 C12 -48.72(14) no . . . .
N2 C3 C6 C20 133.69(10) no . . . .
C5 C3 C6 C12 70.22(13) no . . . .
C5 C3 C6 C20 -107.38(12) no . . . .
C6 C3 C5 N26 -175.25(9) no . . . .
C9 C4 C13 C16 -179.67(10) no . . . .
C13 C4 C9 N26 -60.75(14) no . . . .
C9 C4 C18 C15 -179.91(10) no . . . .
C18 C4 C9 N26 118.99(12) no . . . .
C13 C4 C18 C15 -0.17(18) no . . . .
C18 C4 C13 C16 0.58(18) no . . . .
C3 C6 C12 C11 -177.34(10) no . . . .
C3 C6 C20 C22 177.54(10) no . . . .
C12 C6 C20 C22 -0.12(18) no . . . .
C20 C6 C12 C11 0.28(18) no . . . .
C2 C8 C17 C24 0.33(19) no . . . .
C12 C11 C21 C22 -0.60(19) no . . . .
C21 C11 C12 C6 0.07(19) no . . . .
C4 C13 C16 C23 -0.21(19) no . . . .
C19 C14 C24 C17 1.41(19) no . . . .
C24 C14 C19 C2 0.40(19) no . . . .
C18 C15 C23 C16 0.99(19) no . . . .
C23 C15 C18 C4 -0.63(19) no . . . .
C13 C16 C23 C15 -0.58(19) no . . . .
C8 C17 C24 C14 -1.77(19) no . . . .
C6 C20 C22 C21 -0.41(19) no . . . .
C11 C21 C22 C20 0.76(19) 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
O25 C2 2.9141(14) no . .
O25 C5 2.7747(15) no . .
O25 C9 2.9384(16) no . .
O25 C19 3.5924(16) no . .
N2 N26 2.8744(15) no . .
N2 C8 3.0373(16) no . .
N2 C12 2.9584(16) no . .
N2 C19 3.5953(16) no . .
N26 C13 3.0671(16) no . .
N26 C18 3.5541(17) no . .
C2 C24 2.7884(18) no . .
C3 C9 3.1222(17) no . .
C3 C10 2.8002(17) no . .
C4 C5 2.9586(16) no . .
C4 C23 2.7987(17) no . .
C5 C12 3.1586(17) no . .
C5 C13 3.5930(17) no . .
C5 C20 3.4678(17) no . .
C6 C7 2.9771(17) no . .
C6 C21 2.7989(17) no . .
C7 C10 3.5772(19) no . .
C7 C12 3.5354(18) no . .
C8 C14 2.7663(19) no . .
C11 C20 2.7643(19) no . .
C12 C22 2.7722(19) no . .
C13 C15 2.774(2) no . .
C16 C18 2.7656(19) no . .
C17 C19 2.7692(19) no . .
O25 O25 3.5623(13) no . 7_556
O25 C10 3.4204(15) no . 7_556
C10 O25 3.4204(15) no . 7_556
C17 C19 3.5863(19) no . 1_545
C19 C17 3.5863(19) no . 1_565
O25 H3 2.5599 no . .
O25 H5A 3.1898 no . .
O25 H7A 3.1552 no . .
O25 H7B 2.3547 no . .
O25 H9A 3.2585 no . .
O25 H9B 2.6174 no . .
N2 H5A 2.6793 no . .
N2 H5B 3.2971 no . .
N2 H8 2.8468 no . .
N2 H9B 3.3099 no . .
N2 H10A 2.4921 no . .
N2 H10B 3.2139 no . .
N2 H12 2.7408 no . .
N26 H3 2.7617 no . .
N26 H13 2.9245 no . .
C2 H14 3.2669 no . .
C2 H17 3.2677 no . .
C3 H7A 2.5434 no . .
C3 H7B 2.6495 no . .
C3 H9B 2.8141 no . .
C3 H10A 3.0962 no . .
C3 H12 2.6951 no . .
C3 H20 2.6560 no . .
C4 H3 3.4685 no . .
C4 H5B 2.5341 no . .
C4 H15 3.2771 no . .
C4 H16 3.2693 no . .
C5 H9A 3.2976 no . .
C5 H9B 2.6789 no . .
C5 H10A 2.5611 no . .
C5 H10B 3.2162 no . .
C5 H12 3.1029 no . .
C6 H5A 2.6381 no . .
C6 H5B 2.7083 no . .
C6 H7A 2.5683 no . .
C6 H7B 3.4103 no . .
C6 H11 3.2704 no . .
C6 H22 3.2733 no . .
C7 H3 2.5533 no . .
C7 H8 2.6641 no . .
C7 H12 3.5111 no . .
C7 H19 2.6741 no . .
C8 H7A 2.7823 no . .
C8 H7B 3.3121 no . .
C8 H19 3.2515 no . .
C8 H24 3.2604 no . .
C9 H3 2.8644 no . .
C9 H5A 3.2874 no . .
C9 H5B 2.5851 no . .
C9 H10A 3.2631 no . .
C9 H10B 2.5681 no . .
C9 H13 2.6738 no . .
C9 H18 2.6800 no . .
C10 H3 3.1611 no . .
C10 H5A 2.6131 no . .
C10 H5B 3.2076 no . .
C10 H9A 2.6020 no . .
C10 H9B 2.6203 no . .
C11 H22 3.2512 no . .
C12 H3 3.3350 no . .
C12 H5A 2.8314 no . .
C12 H5B 3.4897 no . .
C12 H7A 3.0659 no . .
C12 H20 3.2547 no . .
C12 H21 3.2677 no . .
C13 H5B 3.0781 no . .
C13 H9A 2.7708 no . .
C13 H9B 3.3218 no . .
C13 H18 3.2545 no . .
C13 H23 3.2648 no . .
C14 H17 3.2540 no . .
C15 H16 3.2543 no . .
C16 H15 3.2564 no . .
C17 H14 3.2540 no . .
C18 H3 3.4855 no . .
C18 H5B 3.0214 no . .
C18 H9A 3.1510 no . .
C18 H9B 2.5665 no . .
C18 H13 3.2549 no . .
C18 H23 3.2645 no . .
C19 H7A 3.1000 no . .
C19 H7B 2.5557 no . .
C19 H8 3.2508 no . .
C19 H24 3.2615 no . .
C20 H3 2.5615 no . .
C20 H5B 3.3353 no . .
C20 H7A 3.1910 no . .
C20 H12 3.2553 no . .
C20 H21 3.2648 no . .
C21 H12 3.2645 no . .
C21 H20 3.2595 no . .
C22 H11 3.2497 no . .
C23 H13 3.2622 no . .
C23 H18 3.2593 no . .
C24 H8 3.2576 no . .
C24 H19 3.2584 no . .
H3 H5A 2.8858 no . .
H3 H5B 2.3687 no . .
H3 H7A 2.7075 no . .
H3 H7B 2.4020 no . .
H3 H9B 2.3025 no . .
H3 H18 3.0339 no . .
H3 H20 2.3394 no . .
H5A H10A 2.4317 no . .
H5A H10B 3.5049 no . .
H5A H12 2.5686 no . .
H5B H9A 3.4993 no . .
H5B H9B 2.8694 no . .
H5B H10A 3.4818 no . .
H5B H13 3.3384 no . .
H5B H18 3.2537 no . .
H5B H20 3.3770 no . .
H7A H8 2.7679 no . .
H7A H12 3.2395 no . .
H7A H19 3.2922 no . .
H7A H20 3.4385 no . .
H7B H19 2.3425 no . .
H8 H12 3.1587 no . .
H8 H17 2.3326 no . .
H9A H10A 3.4709 no . .
H9A H10B 2.3614 no . .
H9A H13 2.7203 no . .
H9A H18 3.3449 no . .
H9B H10A 3.5452 no . .
H9B H10B 2.8521 no . .
H9B H18 2.3521 no . .
H11 H12 2.3326 no . .
H11 H21 2.3365 no . .
H13 H16 2.3276 no . .
H14 H19 2.3356 no . .
H14 H24 2.3342 no . .
H15 H18 2.3371 no . .
H15 H23 2.3383 no . .
H16 H23 2.3393 no . .
H17 H24 2.3393 no . .
H20 H22 2.3349 no . .
H21 H22 2.3367 no . .
O25 H10A 3.4400 no . 7_556
O25 H10B 2.8063 no . 7_556
N26 H9B 3.5267 no . 1_545
N26 H18 3.1111 no . 1_545
C2 H10B 2.9754 no . 7_556
C4 H11 3.5457 no . 5_555
C4 H14 3.2299 no . 7_566
C5 H18 3.0628 no . 1_545
C5 H23 3.2132 no . 6_545
C6 H23 3.2726 no . 6_545
C6 H24 3.4464 no . 3_566
C7 H12 3.5192 no . 1_565
C7 H17 3.5854 no . 3_566
C8 H7A 3.5961 no . 3_566
C8 H8 3.4875 no . 3_556
C8 H9A 3.5724 no . 7_556
C8 H10B 3.3515 no . 7_556
C8 H17 3.3614 no . 3_556
C8 H19 3.1175 no . 1_545
C9 H14 2.9380 no . 7_566
C9 H19 3.4405 no . 7_566
C10 H10B 3.4548 no . 7_556
C11 H14 3.0871 no . 3_566
C11 H17 3.3612 no . 3_556
C11 H20 3.3013 no . 1_545
C11 H22 3.2489 no . 1_545
C11 H23 3.5901 no . 6_545
C11 H24 3.2729 no . 3_556
C11 H24 3.2581 no . 3_566
C12 H17 3.2405 no . 3_556
C12 H20 3.0662 no . 1_545
C12 H23 3.3143 no . 6_545
C12 H24 3.4696 no . 3_566
C13 H11 3.1381 no . 5_555
C13 H15 3.3620 no . 1_545
C13 H18 3.2475 no . 1_545
C13 H21 3.5539 no . 5_545
C13 H21 3.5480 no . 5_555
C13 H24 3.2798 no . 7_556
C14 H9A 3.3585 no . 7_556
C14 H9A 3.0953 no . 7_566
C14 H9B 3.4779 no . 7_566
C14 H10B 3.2176 no . 7_556
C14 H13 3.3320 no . 7_556
C14 H17 3.0825 no . 1_565
C15 H5B 3.3909 no . 6_555
C15 H13 3.3458 no . 1_565
C15 H15 3.2209 no . 6_545
C15 H16 3.2530 no . 1_565
C15 H21 3.1188 no . 5_555
C16 H11 3.4645 no . 5_555
C16 H15 3.1002 no . 1_545
C16 H20 3.2650 no . 6_545
C16 H21 3.4890 no . 5_545
C16 H21 3.2498 no . 5_555
C16 H22 3.2970 no . 5_545
C16 H22 3.3982 no . 6_545
C17 H7A 2.8457 no . 3_566
C17 H8 3.2126 no . 3_556
C17 H9A 2.9978 no . 7_556
C17 H11 3.4281 no . 3_556
C17 H12 3.4955 no . 3_556
C17 H14 3.3669 no . 1_545
C17 H19 3.2284 no . 1_545
C18 H13 3.0781 no . 1_565
C18 H14 3.5831 no . 7_566
C18 H15 3.4933 no . 6_545
C18 H21 3.4194 no . 5_555
C19 H8 3.3602 no . 1_565
C19 H9A 3.2923 no . 7_566
C19 H10B 2.8764 no . 7_556
C19 H17 3.2030 no . 1_565
C20 H11 3.3057 no . 1_565
C20 H12 3.2551 no . 1_565
C20 H16 3.0100 no . 6_555
C20 H23 3.5092 no . 6_545
C20 H23 3.4553 no . 6_555
C20 H24 3.1837 no . 3_566
C21 H13 3.3066 no . 5_455
C21 H14 3.3981 no . 3_566
C21 H16 3.3902 no . 5_455
C21 H22 3.5683 no . 2_555
C21 H24 3.0037 no . 3_566
C22 H11 3.0681 no . 1_565
C22 H16 3.3648 no . 5_455
C22 H16 2.9623 no . 6_555
C22 H21 3.4765 no . 2_555
C22 H22 3.0747 no . 2_555
C22 H24 2.9521 no . 3_566
C23 H5B 3.2703 no . 6_555
C23 H15 3.3353 no . 6_545
C23 H20 3.2177 no . 6_545
C23 H21 3.0186 no . 5_555
C24 H7A 2.8786 no . 3_566
C24 H9A 2.8914 no . 7_556
C24 H10B 3.5986 no . 7_556
C24 H11 3.1494 no . 3_556
C24 H13 3.0964 no . 7_556
H3 H5A 2.7225 no . 1_565
H3 H10A 3.4135 no . 1_565
H3 H12 3.4230 no . 1_565
H5A H3 2.7225 no . 1_545
H5A H7B 3.3982 no . 1_545
H5A H9B 3.3240 no . 1_545
H5A H18 2.7042 no . 1_545
H5A H20 3.0250 no . 1_545
H5A H23 2.9420 no . 6_545
H5B C15 3.3909 no . 6_545
H5B C23 3.2703 no . 6_545
H5B H15 2.8872 no . 6_545
H5B H18 2.8977 no . 1_545
H5B H23 2.6510 no . 6_545
H7A C8 3.5961 no . 3_566
H7A C17 2.8457 no . 3_566
H7A C24 2.8786 no . 3_566
H7A H12 3.0135 no . 1_565
H7A H17 2.8635 no . 3_566
H7A H24 2.8956 no . 3_566
H7B H5A 3.3982 no . 1_565
H7B H8 3.3330 no . 1_565
H7B H10A 2.7778 no . 1_565
H7B H12 3.0790 no . 1_565
H8 C8 3.4875 no . 3_556
H8 C17 3.2126 no . 3_556
H8 C19 3.3602 no . 1_545
H8 H7B 3.3330 no . 1_545
H8 H8 3.0528 no . 3_556
H8 H17 2.5017 no . 3_556
H8 H19 2.9071 no . 1_545
H9A C8 3.5724 no . 7_556
H9A C14 3.3585 no . 7_556
H9A C14 3.0953 no . 7_566
H9A C17 2.9978 no . 7_556
H9A C19 3.2923 no . 7_566
H9A C24 2.8914 no . 7_556
H9A H11 3.5378 no . 5_555
H9A H14 2.3744 no . 7_566
H9A H17 3.2199 no . 7_556
H9A H19 2.7818 no . 7_566
H9A H24 3.0756 no . 7_556
H9B N26 3.5267 no . 1_565
H9B C14 3.4779 no . 7_566
H9B H5A 3.3240 no . 1_565
H9B H10A 3.0808 no . 1_565
H9B H14 2.8927 no . 7_566
H9B H19 3.1794 no . 7_566
H10A O25 3.4400 no . 7_556
H10A H3 3.4135 no . 1_545
H10A H7B 2.7778 no . 1_545
H10A H9B 3.0808 no . 1_545
H10A H10B 3.5216 no . 7_556
H10A H19 3.5822 no . 1_545
H10A H19 3.5303 no . 7_556
H10B O25 2.8063 no . 7_556
H10B C2 2.9754 no . 7_556
H10B C8 3.3515 no . 7_556
H10B C10 3.4548 no . 7_556
H10B C14 3.2176 no . 7_556
H10B C19 2.8764 no . 7_556
H10B C24 3.5986 no . 7_556
H10B H10A 3.5216 no . 7_556
H10B H10B 3.3174 no . 7_556
H10B H19 3.1627 no . 7_556
H10B H19 3.3827 no . 7_566
H11 C4 3.5457 no . 5_445
H11 C13 3.1381 no . 5_445
H11 C16 3.4645 no . 5_445
H11 C17 3.4281 no . 3_556
H11 C20 3.3057 no . 1_545
H11 C22 3.0681 no . 1_545
H11 C24 3.1494 no . 3_556
H11 H9A 3.5378 no . 5_445
H11 H13 3.1700 no . 5_445
H11 H14 2.9649 no . 3_566
H11 H17 2.9851 no . 3_556
H11 H20 3.2144 no . 1_545
H11 H22 2.7887 no . 1_545
H11 H24 2.4222 no . 3_556
H12 C7 3.5192 no . 1_545
H12 C17 3.4955 no . 3_556
H12 C20 3.2551 no . 1_545
H12 H3 3.4230 no . 1_545
H12 H7A 3.0135 no . 1_545
H12 H7B 3.0790 no . 1_545
H12 H17 2.7534 no . 3_556
H12 H20 2.7962 no . 1_545
H12 H24 3.3358 no . 3_556
H13 C14 3.3320 no . 7_556
H13 C15 3.3458 no . 1_545
H13 C18 3.0781 no . 1_545
H13 C21 3.3066 no . 5_545
H13 C24 3.0964 no . 7_556
H13 H11 3.1700 no . 5_555
H13 H14 3.0663 no . 7_556
H13 H15 3.2820 no . 1_545
H13 H18 2.7959 no . 1_545
H13 H21 2.9449 no . 5_545
H13 H22 3.4680 no . 5_545
H13 H24 2.6348 no . 7_556
H14 C4 3.2299 no . 7_566
H14 C9 2.9380 no . 7_566
H14 C11 3.0871 no . 3_566
H14 C17 3.3669 no . 1_565
H14 C18 3.5831 no . 7_566
H14 C21 3.3981 no . 3_566
H14 H9A 2.3744 no . 7_566
H14 H9B 2.8927 no . 7_566
H14 H11 2.9649 no . 3_566
H14 H13 3.0663 no . 7_556
H14 H17 2.8855 no . 1_565
H14 H18 3.5720 no . 7_566
H14 H21 3.5010 no . 3_566
H15 C13 3.3620 no . 1_565
H15 C15 3.2209 no . 6_555
H15 C16 3.1002 no . 1_565
H15 C18 3.4933 no . 6_555
H15 C23 3.3353 no . 6_555
H15 H5B 2.8872 no . 6_555
H15 H13 3.2820 no . 1_565
H15 H15 3.4863 no . 6_545
H15 H15 3.4863 no . 6_555
H15 H16 2.8194 no . 1_565
H15 H21 3.5141 no . 5_555
H16 C15 3.2530 no . 1_545
H16 C20 3.0100 no . 6_545
H16 C21 3.3902 no . 5_545
H16 C22 3.3648 no . 5_545
H16 C22 2.9623 no . 6_545
H16 H15 2.8194 no . 1_545
H16 H20 2.6831 no . 6_545
H16 H21 2.8126 no . 5_545
H16 H22 2.7525 no . 5_545
H16 H22 2.6005 no . 6_545
H17 C7 3.5854 no . 3_566
H17 C8 3.3614 no . 3_556
H17 C11 3.3612 no . 3_556
H17 C12 3.2405 no . 3_556
H17 C14 3.0825 no . 1_545
H17 C19 3.2030 no . 1_545
H17 H7A 2.8635 no . 3_566
H17 H8 2.5017 no . 3_556
H17 H9A 3.2199 no . 7_556
H17 H11 2.9851 no . 3_556
H17 H12 2.7534 no . 3_556
H17 H14 2.8855 no . 1_545
H17 H19 3.1023 no . 1_545
H18 N26 3.1111 no . 1_565
H18 C5 3.0628 no . 1_565
H18 C13 3.2475 no . 1_565
H18 H5A 2.7042 no . 1_565
H18 H5B 2.8977 no . 1_565
H18 H13 2.7959 no . 1_565
H18 H14 3.5720 no . 7_566
H18 H23 3.4923 no . 6_555
H19 C8 3.1175 no . 1_565
H19 C9 3.4405 no . 7_566
H19 C17 3.2284 no . 1_565
H19 H8 2.9071 no . 1_565
H19 H9A 2.7818 no . 7_566
H19 H9B 3.1794 no . 7_566
H19 H10A 3.5822 no . 1_565
H19 H10A 3.5303 no . 7_556
H19 H10B 3.1627 no . 7_556
H19 H10B 3.3827 no . 7_566
H19 H17 3.1023 no . 1_565
H20 C11 3.3013 no . 1_565
H20 C12 3.0662 no . 1_565
H20 C16 3.2650 no . 6_555
H20 C23 3.2177 no . 6_555
H20 H5A 3.0250 no . 1_565
H20 H11 3.2144 no . 1_565
H20 H12 2.7962 no . 1_565
H20 H16 2.6831 no . 6_555
H20 H23 2.5929 no . 6_555
H21 C13 3.5480 no . 5_445
H21 C13 3.5539 no . 5_455
H21 C15 3.1188 no . 5_445
H21 C16 3.2498 no . 5_445
H21 C16 3.4890 no . 5_455
H21 C18 3.4194 no . 5_445
H21 C22 3.4765 no . 2_555
H21 C23 3.0186 no . 5_445
H21 H13 2.9449 no . 5_455
H21 H14 3.5010 no . 3_566
H21 H15 3.5141 no . 5_445
H21 H16 2.8126 no . 5_455
H21 H21 3.5828 no . 2_555
H21 H22 3.3159 no . 2_555
H21 H23 3.3509 no . 5_445
H21 H24 3.4145 no . 3_566
H22 C11 3.2489 no . 1_565
H22 C16 3.2970 no . 5_455
H22 C16 3.3982 no . 6_555
H22 C21 3.5683 no . 2_555
H22 C22 3.0747 no . 2_555
H22 H11 2.7887 no . 1_565
H22 H13 3.4680 no . 5_455
H22 H16 2.7525 no . 5_455
H22 H16 2.6005 no . 6_555
H22 H21 3.3159 no . 2_555
H22 H22 2.3375 no . 2_555
H22 H23 3.5936 no . 6_555
H22 H24 3.3283 no . 3_566
H23 C5 3.2132 no . 6_555
H23 C6 3.2726 no . 6_555
H23 C11 3.5901 no . 6_555
H23 C12 3.3143 no . 6_555
H23 C20 3.4553 no . 6_545
H23 C20 3.5092 no . 6_555
H23 H5A 2.9420 no . 6_555
H23 H5B 2.6510 no . 6_555
H23 H18 3.4923 no . 6_545
H23 H20 2.5929 no . 6_545
H23 H21 3.3509 no . 5_555
H23 H22 3.5936 no . 6_545
H24 C6 3.4464 no . 3_566
H24 C11 3.2729 no . 3_556
H24 C11 3.2581 no . 3_566
H24 C12 3.4696 no . 3_566
H24 C13 3.2798 no . 7_556
H24 C20 3.1837 no . 3_566
H24 C21 3.0037 no . 3_566
H24 C22 2.9521 no . 3_566
H24 H7A 2.8956 no . 3_566
H24 H9A 3.0756 no . 7_556
H24 H11 2.4222 no . 3_556
H24 H12 3.3358 no . 3_556
H24 H13 2.6348 no . 7_556
H24 H21 3.4145 no . 3_566
H24 H22 3.3283 no . 3_566

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

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