# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_KB206_0m
_database_code_depnum_ccdc_archive 'CCDC 2213298'
loop_
_audit_author_name
_audit_author_address
'Sridhar Balasubramanian'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2022-10-17 deposited with the CCDC.	2023-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H15 N3 O2'
_chemical_formula_sum            'C20 H15 N3 O2'
_chemical_formula_weight         329.35

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.6673(18)
_cell_length_b                   10.263(2)
_cell_length_c                   20.044(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.911(5)
_cell_angle_gamma                90
_cell_volume                     1568.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    9359
_cell_measurement_theta_min      3.3305
_cell_measurement_theta_max      29.41

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.093
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6009
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28297
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.671
_diffrn_reflns_theta_max         30.475
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             4559
_reflns_number_gt                3159
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0580P)²+0.2829P] 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         4559
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1420
_refine_ls_wR_factor_gt          0.1230
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_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
C1 C 0.8497(3) 0.3857(2) 0.74196(8) 0.0705(5) Uani 1 1 d . . . . .
H1 H 0.863048 0.362168 0.787006 0.085 Uiso 1 1 calc R U . . .
C2 C 0.7562(2) 0.30667(18) 0.69662(8) 0.0605(4) Uani 1 1 d . . . . .
H2 H 0.706103 0.229826 0.710179 0.073 Uiso 1 1 calc R U . . .
C3 C 0.73786(18) 0.34430(14) 0.62943(7) 0.0449(3) Uani 1 1 d . . . . .
C4 C 0.81425(16) 0.46102(13) 0.61016(6) 0.0396(3) Uani 1 1 d . . . . .
C5 C 0.91000(18) 0.54156(16) 0.65599(7) 0.0499(3) Uani 1 1 d . . . . .
H5 H 0.960845 0.618519 0.642973 0.060 Uiso 1 1 calc R U . . .
C6 C 0.9255(2) 0.5008(2) 0.72216(8) 0.0644(4) Uani 1 1 d . . . . .
H6 H 0.988618 0.552040 0.754463 0.077 Uiso 1 1 calc R U . . .
C7 C 0.66763(15) 0.35540(12) 0.52350(6) 0.0374(3) Uani 1 1 d . . . . .
C8 C 0.59744(16) 0.33399(13) 0.45473(6) 0.0394(3) Uani 1 1 d . . . . .
C9 C 0.49723(17) 0.22322(15) 0.43717(7) 0.0479(3) Uani 1 1 d . . . . .
H9 H 0.476257 0.163016 0.470091 0.058 Uiso 1 1 calc R U . . .
C10 C 0.42878(19) 0.20179(16) 0.37158(8) 0.0556(4) Uani 1 1 d . . . . .
C11 C 0.4629(2) 0.29322(18) 0.32284(8) 0.0591(4) Uani 1 1 d . . . . .
H11 H 0.418746 0.278854 0.278477 0.071 Uiso 1 1 calc R U . . .
C12 C 0.55928(19) 0.40307(17) 0.33851(7) 0.0530(4) Uani 1 1 d . . . . .
H12 H 0.579372 0.462356 0.305058 0.064 Uiso 1 1 calc R U . . .
C13 C 0.62803(16) 0.42649(14) 0.40514(6) 0.0410(3) Uani 1 1 d . . . . .
C14 C 0.3177(3) 0.0836(2) 0.35328(11) 0.0829(6) Uani 1 1 d . . . . .
H14A H 0.200425 0.098715 0.364285 0.124 Uiso 1 1 calc R U . . .
H14B H 0.366243 0.009495 0.377845 0.124 Uiso 1 1 calc R U . . .
H14C H 0.315484 0.067184 0.306049 0.124 Uiso 1 1 calc R U . . .
C15 C 0.72634(16) 0.53950(13) 0.42728(6) 0.0401(3) Uani 1 1 d . . . . .
C16 C 0.79278(15) 0.55846(12) 0.49192(6) 0.0366(3) Uani 1 1 d . . . . .
C17 C 0.88445(17) 0.68741(13) 0.49840(7) 0.0420(3) Uani 1 1 d . . . . .
C18 C 0.76859(18) 0.65765(14) 0.38893(7) 0.0474(3) Uani 1 1 d . . . . .
C19 C 0.9268(2) 0.86838(16) 0.41748(9) 0.0617(4) Uani 1 1 d . . . . .
H19A H 0.960006 0.866813 0.372086 0.074 Uiso 1 1 calc R U . . .
H19B H 1.030297 0.889715 0.447450 0.074 Uiso 1 1 calc R U . . .
C20 C 0.7909(3) 0.97156(18) 0.42264(13) 0.0842(6) Uani 1 1 d . . . . .
H20A H 0.837555 1.054614 0.411436 0.126 Uiso 1 1 calc R U . . .
H20B H 0.758610 0.974170 0.467640 0.126 Uiso 1 1 calc R U . . .
H20C H 0.689350 0.952084 0.392147 0.126 Uiso 1 1 calc R U . . .
N1 N 0.64840(15) 0.28083(12) 0.57527(6) 0.0461(3) Uani 1 1 d . . . . .
N2 N 0.76800(13) 0.46829(10) 0.54076(5) 0.0359(2) Uani 1 1 d . . . . .
N3 N 0.86401(16) 0.73963(12) 0.43445(6) 0.0498(3) Uani 1 1 d . . . . .
O1 O 0.96182(14) 0.73833(11) 0.54695(6) 0.0575(3) Uani 1 1 d . . . . .
O2 O 0.73082(16) 0.68245(12) 0.33060(5) 0.0664(3) 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
C1 C2 1.365(3) . ?
C1 C6 1.393(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.394(2) . ?
C2 H2 0.9300 . ?
C3 N1 1.3856(18) . ?
C3 C4 1.405(2) . ?
C4 C5 1.3884(19) . ?
C4 N2 1.4016(16) . ?
C5 C6 1.384(2) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N1 1.3098(17) . ?
C7 N2 1.4140(16) . ?
C7 C8 1.4441(18) . ?
C8 C9 1.397(2) . ?
C8 C13 1.411(2) . ?
C9 C10 1.382(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.399(3) . ?
C10 C14 1.506(2) . ?
C11 C12 1.367(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.4051(19) . ?
C12 H12 0.9300 . ?
C13 C15 1.4289(19) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.3566(18) . ?
C15 C18 1.4891(19) . ?
C16 N2 1.3745(16) . ?
C16 C17 1.4978(19) . ?
C17 O1 1.2055(17) . ?
C17 N3 1.3833(18) . ?
C18 O2 1.2024(17) . ?
C18 N3 1.392(2) . ?
C19 N3 1.4584(19) . ?
C19 C20 1.496(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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
C2 C1 C6 121.36(15) . . ?
C2 C1 H1 119.3 . . ?
C6 C1 H1 119.3 . . ?
C1 C2 C3 118.18(17) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
N1 C3 C2 128.25(15) . . ?
N1 C3 C4 111.85(12) . . ?
C2 C3 C4 119.89(14) . . ?
C5 C4 N2 133.44(13) . . ?
C5 C4 C3 122.19(13) . . ?
N2 C4 C3 104.37(11) . . ?
C6 C5 C4 116.22(15) . . ?
C6 C5 H5 121.9 . . ?
C4 C5 H5 121.9 . . ?
C5 C6 C1 122.15(16) . . ?
C5 C6 H6 118.9 . . ?
C1 C6 H6 118.9 . . ?
N1 C7 N2 112.82(11) . . ?
N1 C7 C8 127.30(12) . . ?
N2 C7 C8 119.88(11) . . ?
C9 C8 C13 119.80(12) . . ?
C9 C8 C7 120.37(13) . . ?
C13 C8 C7 119.82(12) . . ?
C10 C9 C8 120.95(15) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 118.54(14) . . ?
C9 C10 C14 120.64(17) . . ?
C11 C10 C14 120.81(15) . . ?
C12 C11 C10 121.90(14) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C13 120.04(15) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C8 118.75(13) . . ?
C12 C13 C15 124.63(13) . . ?
C8 C13 C15 116.62(11) . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C13 123.17(12) . . ?
C16 C15 C18 107.22(12) . . ?
C13 C15 C18 129.54(12) . . ?
C15 C16 N2 121.19(12) . . ?
C15 C16 C17 109.65(11) . . ?
N2 C16 C17 129.14(11) . . ?
O1 C17 N3 125.41(14) . . ?
O1 C17 C16 129.84(13) . . ?
N3 C17 C16 104.75(11) . . ?
O2 C18 N3 124.54(14) . . ?
O2 C18 C15 129.12(15) . . ?
N3 C18 C15 106.34(12) . . ?
N3 C19 C20 112.11(14) . . ?
N3 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
N3 C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C7 N1 C3 105.00(12) . . ?
C16 N2 C4 134.69(11) . . ?
C16 N2 C7 119.28(10) . . ?
C4 N2 C7 105.95(10) . . ?
C17 N3 C18 112.02(12) . . ?
C17 N3 C19 123.96(14) . . ?
C18 N3 C19 123.94(13) . . ?

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
C6 C1 C2 C3 -0.1(3) . . . . ?
C1 C2 C3 N1 -179.37(15) . . . . ?
C1 C2 C3 C4 -0.2(2) . . . . ?
N1 C3 C4 C5 179.74(12) . . . . ?
C2 C3 C4 C5 0.4(2) . . . . ?
N1 C3 C4 N2 0.13(14) . . . . ?
C2 C3 C4 N2 -179.18(12) . . . . ?
N2 C4 C5 C6 179.15(14) . . . . ?
C3 C4 C5 C6 -0.3(2) . . . . ?
C4 C5 C6 C1 0.0(2) . . . . ?
C2 C1 C6 C5 0.2(3) . . . . ?
N1 C7 C8 C9 -0.43(19) . . . . ?
N2 C7 C8 C9 -179.61(11) . . . . ?
N1 C7 C8 C13 178.61(12) . . . . ?
N2 C7 C8 C13 -0.58(17) . . . . ?
C13 C8 C9 C10 0.74(19) . . . . ?
C7 C8 C9 C10 179.77(12) . . . . ?
C8 C9 C10 C11 0.4(2) . . . . ?
C8 C9 C10 C14 -178.70(14) . . . . ?
C9 C10 C11 C12 -0.9(2) . . . . ?
C14 C10 C11 C12 178.16(15) . . . . ?
C10 C11 C12 C13 0.3(2) . . . . ?
C11 C12 C13 C8 0.8(2) . . . . ?
C11 C12 C13 C15 -178.27(13) . . . . ?
C9 C8 C13 C12 -1.35(18) . . . . ?
C7 C8 C13 C12 179.61(11) . . . . ?
C9 C8 C13 C15 177.83(11) . . . . ?
C7 C8 C13 C15 -1.21(17) . . . . ?
C12 C13 C15 C16 -179.18(12) . . . . ?
C8 C13 C15 C16 1.70(18) . . . . ?
C12 C13 C15 C18 4.2(2) . . . . ?
C8 C13 C15 C18 -174.93(12) . . . . ?
C13 C15 C16 N2 -0.28(18) . . . . ?
C18 C15 C16 N2 177.00(11) . . . . ?
C13 C15 C16 C17 -178.62(11) . . . . ?
C18 C15 C16 C17 -1.33(13) . . . . ?
C15 C16 C17 O1 -178.78(14) . . . . ?
N2 C16 C17 O1 3.1(2) . . . . ?
C15 C16 C17 N3 0.63(13) . . . . ?
N2 C16 C17 N3 -177.53(12) . . . . ?
C16 C15 C18 O2 -178.22(14) . . . . ?
C13 C15 C18 O2 -1.2(2) . . . . ?
C16 C15 C18 N3 1.55(14) . . . . ?
C13 C15 C18 N3 178.60(12) . . . . ?
N2 C7 N1 C3 0.02(14) . . . . ?
C8 C7 N1 C3 -179.21(12) . . . . ?
C2 C3 N1 C7 179.14(14) . . . . ?
C4 C3 N1 C7 -0.09(15) . . . . ?
C15 C16 N2 C4 -177.99(12) . . . . ?
C17 C16 N2 C4 0.0(2) . . . . ?
C15 C16 N2 C7 -1.62(16) . . . . ?
C17 C16 N2 C7 176.36(11) . . . . ?
C5 C4 N2 C16 -2.9(2) . . . . ?
C3 C4 N2 C16 176.61(12) . . . . ?
C5 C4 N2 C7 -179.66(14) . . . . ?
C3 C4 N2 C7 -0.10(12) . . . . ?
N1 C7 N2 C16 -177.27(10) . . . . ?
C8 C7 N2 C16 2.03(16) . . . . ?
N1 C7 N2 C4 0.05(13) . . . . ?
C8 C7 N2 C4 179.35(10) . . . . ?
O1 C17 N3 C18 179.85(13) . . . . ?
C16 C17 N3 C18 0.40(14) . . . . ?
O1 C17 N3 C19 -3.3(2) . . . . ?
C16 C17 N3 C19 177.29(12) . . . . ?
O2 C18 N3 C17 178.59(13) . . . . ?
C15 C18 N3 C17 -1.19(15) . . . . ?
O2 C18 N3 C19 1.7(2) . . . . ?
C15 C18 N3 C19 -178.08(12) . . . . ?
C20 C19 N3 C17 -91.0(2) . . . . ?
C20 C19 N3 C18 85.5(2) . . . . ?

_refine_diff_density_max         0.210
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.035

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
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# Please retain this information to preserve the provenance of 
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data_KB586_0m
_database_code_depnum_ccdc_archive 'CCDC 2213299'
loop_
_audit_author_name
_audit_author_address
'Sridhar Balasubramanian'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2022-10-17 deposited with the CCDC.	2023-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H11 N3 O2'
_chemical_formula_sum            'C18 H11 N3 O2'
_chemical_formula_weight         301.30

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.464(2)
_cell_length_b                   7.3813(9)
_cell_length_c                   21.180(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.522(5)
_cell_angle_gamma                90
_cell_volume                     2703.4(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      28.74

_exptl_crystal_description       PLATE
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.100
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6505
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48117
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.887
_diffrn_reflns_theta_max         30.518
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8237
_reflns_number_gt                5343
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0734P)²+1.1881P] 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         8237
_refine_ls_number_parameters     417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1731
_refine_ls_wR_factor_gt          0.1481
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.002
_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
O1A O 0.42277(9) 0.8276(3) 0.43715(8) 0.0734(5) Uani 1 1 d . . . . .
O2A O 0.41359(9) 0.5822(2) 0.63163(7) 0.0597(4) Uani 1 1 d . . . . .
N1A N 0.11838(9) 0.8345(2) 0.37273(7) 0.0438(3) Uani 1 1 d . . . . .
N2A N 0.24895(8) 0.82386(18) 0.42313(7) 0.0362(3) Uani 1 1 d . . . . .
N3A N 0.43863(9) 0.7058(2) 0.54096(8) 0.0529(4) Uani 1 1 d . . . . .
C1A C 0.23409(11) 0.9026(2) 0.35932(8) 0.0401(4) Uani 1 1 d . . . . .
C2A C 0.28146(12) 0.9778(3) 0.32782(10) 0.0486(4) Uani 1 1 d . . . . .
H2A H 0.335016 0.978059 0.348162 0.058 Uiso 1 1 calc R U . . .
C3A C 0.24522(14) 1.0521(3) 0.26502(11) 0.0562(5) Uani 1 1 d . . . . .
H3A H 0.275122 1.104826 0.242634 0.067 Uiso 1 1 calc R U . . .
C4A C 0.16506(15) 1.0505(3) 0.23398(10) 0.0591(5) Uani 1 1 d . . . . .
H4A H 0.142831 1.100052 0.191128 0.071 Uiso 1 1 calc R U . . .
C5A C 0.11817(13) 0.9772(3) 0.26533(10) 0.0545(5) Uani 1 1 d . . . . .
H5A H 0.064695 0.976043 0.244354 0.065 Uiso 1 1 calc R U . . .
C6A C 0.15349(11) 0.9045(2) 0.32986(9) 0.0426(4) Uani 1 1 d . . . . .
C7A C 0.17574(10) 0.7894(2) 0.42776(8) 0.0374(3) Uani 1 1 d . . . . .
C8A C 0.17081(10) 0.7147(2) 0.48902(8) 0.0366(3) Uani 1 1 d . . . . .
C9A C 0.09865(11) 0.6920(3) 0.49572(10) 0.0469(4) Uani 1 1 d . . . . .
H9A H 0.053814 0.726875 0.461034 0.056 Uiso 1 1 calc R U . . .
C10A C 0.09431(12) 0.6177(3) 0.55398(10) 0.0520(5) Uani 1 1 d . . . . .
H10A H 0.046383 0.602110 0.558495 0.062 Uiso 1 1 calc R U . . .
C11A C 0.16104(13) 0.5659(3) 0.60592(10) 0.0511(5) Uani 1 1 d . . . . .
H11A H 0.157101 0.514950 0.644744 0.061 Uiso 1 1 calc R U . . .
C12A C 0.23276(12) 0.5884(2) 0.60124(9) 0.0443(4) Uani 1 1 d . . . . .
H12A H 0.276964 0.553477 0.636591 0.053 Uiso 1 1 calc R U . . .
C13A C 0.23870(10) 0.6645(2) 0.54263(8) 0.0368(3) Uani 1 1 d . . . . .
C14A C 0.31047(10) 0.6960(2) 0.53226(8) 0.0379(4) Uani 1 1 d . . . . .
C15A C 0.31434(10) 0.7720(2) 0.47549(8) 0.0372(3) Uani 1 1 d . . . . .
C16A C 0.39656(11) 0.7773(3) 0.47898(10) 0.0478(4) Uani 1 1 d . . . . .
C17A C 0.39099(11) 0.6511(3) 0.57676(9) 0.0456(4) Uani 1 1 d . . . . .
C18A C 0.52220(12) 0.6864(4) 0.56648(13) 0.0721(7) Uani 1 1 d . . . . .
H18A H 0.535654 0.564495 0.581926 0.108 Uiso 1 1 calc R U . . .
H18B H 0.544303 0.769007 0.603244 0.108 Uiso 1 1 calc R U . . .
H18C H 0.541902 0.712937 0.531145 0.108 Uiso 1 1 calc R U . . .
O1B O 0.42439(9) 0.6305(2) 0.93120(9) 0.0714(5) Uani 1 1 d . . . . .
O2B O 0.25929(9) 0.3603(2) 0.74379(7) 0.0613(4) Uani 1 1 d . . . . .
N1B N 0.16459(9) 0.7320(2) 0.98142(8) 0.0495(4) Uani 1 1 d . . . . .
N2B N 0.25993(8) 0.64984(18) 0.94286(7) 0.0376(3) Uani 1 1 d . . . . .
N3B N 0.35749(9) 0.4903(2) 0.83154(8) 0.0499(4) Uani 1 1 d . . . . .
C1B C 0.29611(11) 0.7224(2) 1.00745(9) 0.0427(4) Uani 1 1 d . . . . .
C2B C 0.37357(12) 0.7439(3) 1.04732(10) 0.0515(5) Uani 1 1 d . . . . .
H2B H 0.413519 0.708500 1.032844 0.062 Uiso 1 1 calc R U . . .
C3B C 0.38715(13) 0.8211(3) 1.10973(10) 0.0573(5) Uani 1 1 d . . . . .
H3B H 0.438024 0.838215 1.138207 0.069 Uiso 1 1 calc R U . . .
C4B C 0.32767(14) 0.8745(3) 1.13178(10) 0.0570(5) Uani 1 1 d . . . . .
H4B H 0.339876 0.927620 1.174061 0.068 Uiso 1 1 calc R U . . .
C5B C 0.25208(13) 0.8507(3) 1.09283(10) 0.0516(5) Uani 1 1 d . . . . .
H5B H 0.212606 0.885693 1.107979 0.062 Uiso 1 1 calc R U . . .
C6B C 0.23578(11) 0.7723(2) 1.02958(9) 0.0438(4) Uani 1 1 d . . . . .
C7B C 0.18011(10) 0.6595(2) 0.93082(9) 0.0401(4) Uani 1 1 d . . . . .
C8B C 0.12525(10) 0.5869(2) 0.86908(9) 0.0425(4) Uani 1 1 d . . . . .
C9B C 0.04627(12) 0.5950(3) 0.85682(11) 0.0577(5) Uani 1 1 d . . . . .
H9B H 0.027915 0.652404 0.887320 0.069 Uiso 1 1 calc R U . . .
C10B C -0.00496(12) 0.5169(4) 0.79875(12) 0.0655(6) Uani 1 1 d . . . . .
H10B H -0.057838 0.522642 0.790364 0.079 Uiso 1 1 calc R U . . .
C11B C 0.02189(12) 0.4301(3) 0.75285(11) 0.0596(6) Uani 1 1 d . . . . .
H11B H -0.012911 0.375822 0.714597 0.071 Uiso 1 1 calc R U . . .
C12B C 0.09970(11) 0.4246(3) 0.76407(9) 0.0494(4) Uani 1 1 d . . . . .
H12B H 0.117400 0.368316 0.732952 0.059 Uiso 1 1 calc R U . . .
C13B C 0.15243(10) 0.5031(2) 0.82189(9) 0.0423(4) Uani 1 1 d . . . . .
C14B C 0.23442(10) 0.5063(2) 0.83694(8) 0.0396(4) Uani 1 1 d . . . . .
C15B C 0.28467(10) 0.5787(2) 0.89367(9) 0.0382(4) Uani 1 1 d . . . . .
C16B C 0.36478(11) 0.5733(3) 0.89171(10) 0.0464(4) Uani 1 1 d . . . . .
C17B C 0.28123(11) 0.4417(2) 0.79633(10) 0.0457(4) Uani 1 1 d . . . . .
C18B C 0.42146(13) 0.4474(3) 0.80855(13) 0.0673(6) Uani 1 1 d . . . . .
H18D H 0.410020 0.492364 0.763561 0.101 Uiso 1 1 calc R U . . .
H18E H 0.428409 0.318434 0.808917 0.101 Uiso 1 1 calc R U . . .
H18F H 0.467984 0.503142 0.838064 0.101 Uiso 1 1 calc R U . . .


_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
O1A C16A 1.207(2) . ?
O2A C17A 1.201(2) . ?
N1A C7A 1.313(2) . ?
N1A C6A 1.387(2) . ?
N2A C15A 1.377(2) . ?
N2A C1A 1.407(2) . ?
N2A C7A 1.412(2) . ?
N3A C16A 1.375(3) . ?
N3A C17A 1.407(3) . ?
N3A C18A 1.452(3) . ?
C1A C2A 1.388(3) . ?
C1A C6A 1.398(3) . ?
C2A C3A 1.376(3) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.393(3) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.373(3) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.399(3) . ?
C5A H5A 0.9300 . ?
C7A C8A 1.442(2) . ?
C8A C9A 1.399(2) . ?
C8A C13A 1.414(2) . ?
C9A C10A 1.378(3) . ?
C9A H9A 0.9300 . ?
C10A C11A 1.387(3) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.372(3) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.401(2) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.436(2) . ?
C14A C15A 1.351(2) . ?
C14A C17A 1.492(2) . ?
C15A C16A 1.494(2) . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
O1B C16B 1.202(2) . ?
O2B C17B 1.203(2) . ?
N1B C7B 1.316(2) . ?
N1B C6B 1.384(2) . ?
N2B C15B 1.380(2) . ?
N2B C1B 1.401(2) . ?
N2B C7B 1.407(2) . ?
N3B C16B 1.378(3) . ?
N3B C17B 1.390(3) . ?
N3B C18B 1.462(2) . ?
C1B C2B 1.392(3) . ?
C1B C6B 1.401(3) . ?
C2B C3B 1.380(3) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.392(3) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.361(3) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.392(3) . ?
C5B H5B 0.9300 . ?
C7B C8B 1.447(2) . ?
C8B C9B 1.390(3) . ?
C8B C13B 1.409(3) . ?
C9B C10B 1.387(3) . ?
C9B H9B 0.9300 . ?
C10B C11B 1.393(3) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.372(3) . ?
C11B H11B 0.9300 . ?
C12B C13B 1.395(3) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.434(2) . ?
C14B C15B 1.345(2) . ?
C14B C17B 1.495(3) . ?
C15B C16B 1.495(2) . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?

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
C7A N1A C6A 105.00(15) . . ?
C15A N2A C1A 135.15(15) . . ?
C15A N2A C7A 119.00(14) . . ?
C1A N2A C7A 105.78(14) . . ?
C16A N3A C17A 111.97(16) . . ?
C16A N3A C18A 124.34(19) . . ?
C17A N3A C18A 123.69(18) . . ?
C2A C1A C6A 122.21(17) . . ?
C2A C1A N2A 133.11(17) . . ?
C6A C1A N2A 104.57(15) . . ?
C3A C2A C1A 116.7(2) . . ?
C3A C2A H2A 121.7 . . ?
C1A C2A H2A 121.7 . . ?
C2A C3A C4A 121.9(2) . . ?
C2A C3A H3A 119.0 . . ?
C4A C3A H3A 119.0 . . ?
C5A C4A C3A 121.38(19) . . ?
C5A C4A H4A 119.3 . . ?
C3A C4A H4A 119.3 . . ?
C4A C5A C6A 117.8(2) . . ?
C4A C5A H5A 121.1 . . ?
C6A C5A H5A 121.1 . . ?
N1A C6A C1A 111.89(15) . . ?
N1A C6A C5A 128.15(18) . . ?
C1A C6A C5A 119.93(18) . . ?
N1A C7A N2A 112.74(15) . . ?
N1A C7A C8A 127.58(16) . . ?
N2A C7A C8A 119.68(15) . . ?
C9A C8A C13A 119.65(16) . . ?
C9A C8A C7A 120.01(16) . . ?
C13A C8A C7A 120.34(15) . . ?
C10A C9A C8A 119.68(18) . . ?
C10A C9A H9A 120.2 . . ?
C8A C9A H9A 120.2 . . ?
C9A C10A C11A 120.36(18) . . ?
C9A C10A H10A 119.8 . . ?
C11A C10A H10A 119.8 . . ?
C12A C11A C10A 121.39(18) . . ?
C12A C11A H11A 119.3 . . ?
C10A C11A H11A 119.3 . . ?
C11A C12A C13A 119.32(18) . . ?
C11A C12A H12A 120.3 . . ?
C13A C12A H12A 120.3 . . ?
C12A C13A C8A 119.59(16) . . ?
C12A C13A C14A 124.29(16) . . ?
C8A C13A C14A 116.12(15) . . ?
C15A C14A C13A 122.87(16) . . ?
C15A C14A C17A 107.62(15) . . ?
C13A C14A C17A 129.48(16) . . ?
C14A C15A N2A 121.81(15) . . ?
C14A C15A C16A 109.65(15) . . ?
N2A C15A C16A 128.45(16) . . ?
O1A C16A N3A 125.54(18) . . ?
O1A C16A C15A 129.28(19) . . ?
N3A C16A C15A 105.16(16) . . ?
O2A C17A N3A 124.89(18) . . ?
O2A C17A C14A 129.53(19) . . ?
N3A C17A C14A 105.58(16) . . ?
N3A C18A H18A 109.5 . . ?
N3A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
N3A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C7B N1B C6B 105.41(15) . . ?
C15B N2B C1B 135.39(15) . . ?
C15B N2B C7B 119.05(14) . . ?
C1B N2B C7B 105.56(14) . . ?
C16B N3B C17B 111.30(16) . . ?
C16B N3B C18B 125.20(18) . . ?
C17B N3B C18B 123.41(18) . . ?
C2B C1B C6B 122.40(18) . . ?
C2B C1B N2B 132.26(18) . . ?
C6B C1B N2B 105.32(16) . . ?
C3B C2B C1B 115.5(2) . . ?
C3B C2B H2B 122.2 . . ?
C1B C2B H2B 122.2 . . ?
C2B C3B C4B 122.6(2) . . ?
C2B C3B H3B 118.7 . . ?
C4B C3B H3B 118.7 . . ?
C5B C4B C3B 121.5(2) . . ?
C5B C4B H4B 119.3 . . ?
C3B C4B H4B 119.3 . . ?
C4B C5B C6B 117.8(2) . . ?
C4B C5B H5B 121.1 . . ?
C6B C5B H5B 121.1 . . ?
N1B C6B C5B 128.87(19) . . ?
N1B C6B C1B 110.98(16) . . ?
C5B C6B C1B 120.15(18) . . ?
N1B C7B N2B 112.72(15) . . ?
N1B C7B C8B 127.09(16) . . ?
N2B C7B C8B 120.14(15) . . ?
C9B C8B C13B 119.85(18) . . ?
C9B C8B C7B 120.59(18) . . ?
C13B C8B C7B 119.54(16) . . ?
C10B C9B C8B 119.5(2) . . ?
C10B C9B H9B 120.3 . . ?
C8B C9B H9B 120.3 . . ?
C9B C10B C11B 120.7(2) . . ?
C9B C10B H10B 119.6 . . ?
C11B C10B H10B 119.6 . . ?
C12B C11B C10B 120.0(2) . . ?
C12B C11B H11B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C11B C12B C13B 120.4(2) . . ?
C11B C12B H12B 119.8 . . ?
C13B C12B H12B 119.8 . . ?
C12B C13B C8B 119.50(17) . . ?
C12B C13B C14B 124.00(18) . . ?
C8B C13B C14B 116.50(16) . . ?
C15B C14B C13B 123.30(16) . . ?
C15B C14B C17B 106.48(16) . . ?
C13B C14B C17B 130.19(16) . . ?
C14B C15B N2B 121.24(15) . . ?
C14B C15B C16B 110.13(16) . . ?
N2B C15B C16B 128.60(16) . . ?
O1B C16B N3B 124.66(18) . . ?
O1B C16B C15B 130.20(19) . . ?
N3B C16B C15B 105.11(15) . . ?
O2B C17B N3B 125.06(18) . . ?
O2B C17B C14B 128.04(19) . . ?
N3B C17B C14B 106.89(16) . . ?
N3B C18B H18D 109.5 . . ?
N3B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
N3B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15A N2A C1A C2A -8.9(3) . . . . ?
C7A N2A C1A C2A 174.23(19) . . . . ?
C15A N2A C1A C6A 175.24(17) . . . . ?
C7A N2A C1A C6A -1.68(17) . . . . ?
C6A C1A C2A C3A -1.3(3) . . . . ?
N2A C1A C2A C3A -176.58(18) . . . . ?
C1A C2A C3A C4A -0.7(3) . . . . ?
C2A C3A C4A C5A 1.2(3) . . . . ?
C3A C4A C5A C6A 0.3(3) . . . . ?
C7A N1A C6A C1A -0.1(2) . . . . ?
C7A N1A C6A C5A -177.94(18) . . . . ?
C2A C1A C6A N1A -175.30(16) . . . . ?
N2A C1A C6A N1A 1.17(19) . . . . ?
C2A C1A C6A C5A 2.7(3) . . . . ?
N2A C1A C6A C5A 179.19(16) . . . . ?
C4A C5A C6A N1A 175.52(18) . . . . ?
C4A C5A C6A C1A -2.1(3) . . . . ?
C6A N1A C7A N2A -1.03(19) . . . . ?
C6A N1A C7A C8A 178.12(16) . . . . ?
C15A N2A C7A N1A -175.74(14) . . . . ?
C1A N2A C7A N1A 1.78(19) . . . . ?
C15A N2A C7A C8A 5.0(2) . . . . ?
C1A N2A C7A C8A -177.45(14) . . . . ?
N1A C7A C8A C9A -3.5(3) . . . . ?
N2A C7A C8A C9A 175.56(15) . . . . ?
N1A C7A C8A C13A 176.61(16) . . . . ?
N2A C7A C8A C13A -4.3(2) . . . . ?
C13A C8A C9A C10A -1.2(3) . . . . ?
C7A C8A C9A C10A 178.91(17) . . . . ?
C8A C9A C10A C11A 0.2(3) . . . . ?
C9A C10A C11A C12A 0.6(3) . . . . ?
C10A C11A C12A C13A -0.3(3) . . . . ?
C11A C12A C13A C8A -0.8(3) . . . . ?
C11A C12A C13A C14A 179.43(16) . . . . ?
C9A C8A C13A C12A 1.5(2) . . . . ?
C7A C8A C13A C12A -178.60(15) . . . . ?
C9A C8A C13A C14A -178.65(15) . . . . ?
C7A C8A C13A C14A 1.2(2) . . . . ?
C12A C13A C14A C15A -179.05(16) . . . . ?
C8A C13A C14A C15A 1.2(2) . . . . ?
C12A C13A C14A C17A 3.0(3) . . . . ?
C8A C13A C14A C17A -176.84(16) . . . . ?
C13A C14A C15A N2A -0.4(2) . . . . ?
C17A C14A C15A N2A 177.98(15) . . . . ?
C13A C14A C15A C16A -177.14(15) . . . . ?
C17A C14A C15A C16A 1.25(19) . . . . ?
C1A N2A C15A C14A -179.37(16) . . . . ?
C7A N2A C15A C14A -2.8(2) . . . . ?
C1A N2A C15A C16A -3.3(3) . . . . ?
C7A N2A C15A C16A 173.31(16) . . . . ?
C17A N3A C16A O1A -176.8(2) . . . . ?
C18A N3A C16A O1A 2.4(4) . . . . ?
C17A N3A C16A C15A 1.5(2) . . . . ?
C18A N3A C16A C15A -179.24(19) . . . . ?
C14A C15A C16A O1A 176.5(2) . . . . ?
N2A C15A C16A O1A 0.1(3) . . . . ?
C14A C15A C16A N3A -1.7(2) . . . . ?
N2A C15A C16A N3A -178.18(16) . . . . ?
C16A N3A C17A O2A 178.89(19) . . . . ?
C18A N3A C17A O2A -0.4(3) . . . . ?
C16A N3A C17A C14A -0.8(2) . . . . ?
C18A N3A C17A C14A 179.94(19) . . . . ?
C15A C14A C17A O2A 180.00(19) . . . . ?
C13A C14A C17A O2A -1.8(3) . . . . ?
C15A C14A C17A N3A -0.34(19) . . . . ?
C13A C14A C17A N3A 177.91(16) . . . . ?
C15B N2B C1B C2B -2.5(3) . . . . ?
C7B N2B C1B C2B 177.82(19) . . . . ?
C15B N2B C1B C6B 179.15(17) . . . . ?
C7B N2B C1B C6B -0.54(17) . . . . ?
C6B C1B C2B C3B -1.3(3) . . . . ?
N2B C1B C2B C3B -179.40(18) . . . . ?
C1B C2B C3B C4B 0.0(3) . . . . ?
C2B C3B C4B C5B 0.9(3) . . . . ?
C3B C4B C5B C6B -0.6(3) . . . . ?
C7B N1B C6B C5B -179.91(18) . . . . ?
C7B N1B C6B C1B -0.1(2) . . . . ?
C4B C5B C6B N1B 179.10(18) . . . . ?
C4B C5B C6B C1B -0.7(3) . . . . ?
C2B C1B C6B N1B -178.16(16) . . . . ?
N2B C1B C6B N1B 0.40(19) . . . . ?
C2B C1B C6B C5B 1.7(3) . . . . ?
N2B C1B C6B C5B -179.75(15) . . . . ?
C6B N1B C7B N2B -0.3(2) . . . . ?
C6B N1B C7B C8B 177.07(17) . . . . ?
C15B N2B C7B N1B -179.22(15) . . . . ?
C1B N2B C7B N1B 0.54(19) . . . . ?
C15B N2B C7B C8B 3.2(2) . . . . ?
C1B N2B C7B C8B -177.02(15) . . . . ?
N1B C7B C8B C9B 2.5(3) . . . . ?
N2B C7B C8B C9B 179.71(17) . . . . ?
N1B C7B C8B C13B -175.82(17) . . . . ?
N2B C7B C8B C13B 1.4(2) . . . . ?
C13B C8B C9B C10B 1.4(3) . . . . ?
C7B C8B C9B C10B -176.99(19) . . . . ?
C8B C9B C10B C11B 0.2(4) . . . . ?
C9B C10B C11B C12B -1.5(4) . . . . ?
C10B C11B C12B C13B 1.1(3) . . . . ?
C11B C12B C13B C8B 0.5(3) . . . . ?
C11B C12B C13B C14B -178.88(18) . . . . ?
C9B C8B C13B C12B -1.8(3) . . . . ?
C7B C8B C13B C12B 176.62(16) . . . . ?
C9B C8B C13B C14B 177.70(17) . . . . ?
C7B C8B C13B C14B -3.9(2) . . . . ?
C12B C13B C14B C15B -178.39(17) . . . . ?
C8B C13B C14B C15B 2.2(2) . . . . ?
C12B C13B C14B C17B 3.8(3) . . . . ?
C8B C13B C14B C17B -175.62(17) . . . . ?
C13B C14B C15B N2B 2.4(3) . . . . ?
C17B C14B C15B N2B -179.30(14) . . . . ?
C13B C14B C15B C16B -175.65(16) . . . . ?
C17B C14B C15B C16B 2.60(19) . . . . ?
C1B N2B C15B C14B 175.21(17) . . . . ?
C7B N2B C15B C14B -5.1(2) . . . . ?
C1B N2B C15B C16B -7.1(3) . . . . ?
C7B N2B C15B C16B 172.58(16) . . . . ?
C17B N3B C16B O1B -179.0(2) . . . . ?
C18B N3B C16B O1B 4.5(3) . . . . ?
C17B N3B C16B C15B -0.7(2) . . . . ?
C18B N3B C16B C15B -177.18(18) . . . . ?
C14B C15B C16B O1B 176.8(2) . . . . ?
N2B C15B C16B O1B -1.1(3) . . . . ?
C14B C15B C16B N3B -1.3(2) . . . . ?
N2B C15B C16B N3B -179.24(16) . . . . ?
C16B N3B C17B O2B -176.60(18) . . . . ?
C18B N3B C17B O2B 0.0(3) . . . . ?
C16B N3B C17B C14B 2.2(2) . . . . ?
C18B N3B C17B C14B 178.80(18) . . . . ?
C15B C14B C17B O2B 175.80(19) . . . . ?
C13B C14B C17B O2B -6.1(3) . . . . ?
C15B C14B C17B N3B -2.98(19) . . . . ?
C13B C14B C17B N3B 175.11(17) . . . . ?

_refine_diff_density_max         0.447
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.045

