# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 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_YW3_228_ZnHPPT_NO3_0m_5
_database_code_depnum_ccdc_archive 'CCDC 1960137'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Department of Chemistry, Purdue University
United States of America
;
_audit_update_record             
;
2019-10-18 deposited with the CCDC.	2020-01-19 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         ?
_chemical_formula_sum            'C20 H15 N5 O8 S Zn'
_chemical_formula_weight         550.80

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   14.504(2)
_cell_length_b                   22.056(4)
_cell_length_c                   14.355(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.036(5)
_cell_angle_gamma                90
_cell_volume                     4314.1(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9974
_cell_measurement_theta_min      2.6308
_cell_measurement_theta_max      30.4700

_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_F_000             2240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.296
_shelx_estimated_absorpt_T_min   0.791
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.356887
_exptl_absorpt_correction_T_max  0.433006
_exptl_absorpt_process_details   
;
TWINABS 2012/1: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D. 
(2015). J. Appl. Cryst. 48 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube X-ray source'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8166
_diffrn_reflns_av_unetI/netI     0.0850
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.386
_diffrn_reflns_theta_max         30.513
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             6296
_reflns_number_gt                5042
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Apex3 v2018.1-0 (Bruker, 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev937 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
; 
The crystal under investigation was found to be non-merohedrally 
twinned. The orientation matrices for the two components were 
identified using the program Cell_Now, with the two components 
being related by a 180 degree rotation around the real
c-axis. The two components were integrated using Saint and 
corrected for absorption using twinabs, resulting in the 
following statistics:

21435 data (5819 unique) involve domain 1 only, mean I/sigma 9.8
21483 data (5779 unique) involve domain 2 only, mean I/sigma 4.3
2608 data (1789 unique) involve 2 domains, mean I/sigma 11.9

The exact twin matrix identified by the integration program was 
found to be: 

-1.00698  0.02706 -0.67310
-0.05312 -0.99897 -0.06648
 0.02239 -0.02087  1.00701

The structure was solved using direct methods with only the 
non-overlapping reflections of component 1. The structure was 
refined using the hklf 5 routine with all reflections of component 
1 (including the overlapping ones), resulting in a BASF value of 
0.236(4).

The Rint value given is for all reflections and is based on 
agreement between observed single and composite intensities 
and those calculated from refined unique intensities and twin 
fractions (TWINABS (Sheldrick, 2012)).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0557P)²+55.1980P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6296
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0875
_refine_ls_wR_factor_ref         0.2412
_refine_ls_wR_factor_gt          0.2200
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_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
C1 C 0.0892(5) 0.2953(3) 0.4238(5) 0.0360(14) Uani 1 1 d . . . . .
H1 H 0.142662 0.267815 0.447861 0.043 Uiso 1 1 calc R U . . .
C2 C -0.0048(5) 0.2721(3) 0.3785(5) 0.0391(15) Uani 1 1 d . . . . .
H2 H -0.014768 0.229606 0.369476 0.047 Uiso 1 1 calc R U . . .
C3 C -0.0832(5) 0.3113(3) 0.3470(6) 0.0432(16) Uani 1 1 d . . . . .
H3 H -0.148220 0.296284 0.318771 0.052 Uiso 1 1 calc R U . . .
C4 C -0.0655(5) 0.3732(3) 0.3572(5) 0.0353(13) Uani 1 1 d . . . . .
H4 H -0.118128 0.401308 0.334630 0.042 Uiso 1 1 calc R U . . .
C5 C 0.0308(4) 0.3935(2) 0.4012(4) 0.0265(11) Uani 1 1 d . . . . .
C6 C 0.0598(4) 0.4570(2) 0.4130(4) 0.0252(10) Uani 1 1 d . . . . .
C7 C 0.1656(4) 0.5332(2) 0.4562(5) 0.0271(11) Uani 1 1 d . . . . .
C8 C 0.0825(4) 0.5675(2) 0.4102(4) 0.0247(10) Uani 1 1 d . . . . .
C9 C 0.3144(4) 0.5347(3) 0.5945(5) 0.0342(13) Uani 1 1 d . . . . .
H9A H 0.271576 0.510321 0.621007 0.041 Uiso 1 1 calc R U . . .
H9AB H 0.338819 0.569695 0.639309 0.041 Uiso 1 1 calc R U . . .
C10 C 0.4008(4) 0.4962(3) 0.5943(4) 0.0275(11) Uani 1 1 d . . . . .
C11 C 0.4950(4) 0.5190(3) 0.6333(5) 0.0317(12) Uani 1 1 d . . . . .
H11 H 0.504966 0.559743 0.656054 0.038 Uiso 1 1 calc R U . . .
C12 C 0.5751(4) 0.4828(3) 0.6395(5) 0.0378(14) Uani 1 1 d . . . . .
H12 H 0.640033 0.498164 0.667201 0.045 Uiso 1 1 calc R U . . .
C13 C 0.5584(4) 0.4237(3) 0.6044(5) 0.0362(14) Uani 1 1 d . . . . .
H13 H 0.611453 0.397235 0.608924 0.043 Uiso 1 1 calc R U . . .
C14 C 0.4619(4) 0.4045(3) 0.5625(5) 0.0318(12) Uani 1 1 d . . . . .
H14 H 0.450135 0.364550 0.536290 0.038 Uiso 1 1 calc R U . . .
C15 C 0.0689(4) 0.6331(2) 0.3976(4) 0.0262(10) Uani 1 1 d . . . . .
C16 C -0.0256(4) 0.6570(3) 0.3635(5) 0.0304(12) Uani 1 1 d . . . . .
H16 H -0.080133 0.630250 0.346455 0.037 Uiso 1 1 calc R U . . .
C17 C -0.0421(4) 0.7189(3) 0.3537(5) 0.0317(12) Uani 1 1 d . . . . .
H17 H -0.107158 0.734356 0.331736 0.038 Uiso 1 1 calc R U . . .
C18 C 0.0375(5) 0.7583(3) 0.3763(5) 0.0335(13) Uani 1 1 d . . . . .
C19 C 0.1320(5) 0.7357(3) 0.4066(5) 0.0379(14) Uani 1 1 d . . . . .
H19 H 0.186245 0.762525 0.419761 0.046 Uiso 1 1 calc R U . . .
C20 C 0.1474(4) 0.6737(3) 0.4177(5) 0.0341(13) Uani 1 1 d . . . . .
H20 H 0.212614 0.658502 0.439509 0.041 Uiso 1 1 calc R U . . .
N1 N 0.1070(4) 0.3547(2) 0.4347(4) 0.0289(10) Uani 1 1 d . . . . .
N2 N 0.1526(3) 0.47220(19) 0.4575(4) 0.0250(9) Uani 1 1 d . . . . .
N3 N 0.3841(3) 0.4394(2) 0.5570(4) 0.0287(10) Uani 1 1 d . . . . .
N4 N 0.2926(3) 0.3724(2) 0.3314(4) 0.0308(10) Uani 1 1 d . . . . .
N5 N 0.2812(3) 0.3478(2) 0.6784(4) 0.0303(10) Uani 1 1 d . . . . .
O1 O 0.2569(3) 0.55674(19) 0.4966(4) 0.0328(9) Uani 1 1 d . . . . .
O2 O 0.0243(4) 0.81996(19) 0.3674(4) 0.0414(11) Uani 1 1 d . . . . .
H2A H -0.035096 0.827640 0.336721 0.062 Uiso 1 1 calc R U . . .
O3 O 0.3023(4) 0.3394(2) 0.4056(4) 0.0411(11) Uani 1 1 d . . . . .
O4 O 0.2459(3) 0.4211(2) 0.3225(4) 0.0433(12) Uani 1 1 d . . . . .
O5 O 0.3295(4) 0.3565(2) 0.2684(4) 0.0414(11) Uani 1 1 d . . . . .
O6 O 0.2963(3) 0.32458(19) 0.6039(4) 0.0369(10) Uani 1 1 d . . . . .
O7 O 0.2448(3) 0.4011(2) 0.6662(4) 0.0351(10) Uani 1 1 d . . . . .
O8 O 0.2995(4) 0.3205(2) 0.7559(4) 0.0465(12) Uani 1 1 d . . . . .
Zn1 Zn 0.24684(5) 0.39566(3) 0.49918(5) 0.02642(19) Uani 1 1 d . . . . .
S1 S -0.01530(10) 0.51767(6) 0.36689(11) 0.0259(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 N1 1.335(7) . ?
C1 C2 1.392(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.376(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(8) . ?
C4 H4 0.9500 . ?
C5 N1 1.349(7) . ?
C5 C6 1.455(7) . ?
C6 N2 1.320(7) . ?
C6 S1 1.708(5) . ?
C7 O1 1.354(6) . ?
C7 N2 1.360(7) . ?
C7 C8 1.383(7) . ?
C8 C15 1.464(7) . ?
C8 S1 1.732(6) . ?
C9 O1 1.450(7) . ?
C9 C10 1.514(8) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 N3 1.352(7) . ?
C10 C11 1.381(8) . ?
C11 C12 1.387(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(8) . ?
C13 H13 0.9500 . ?
C14 N3 1.347(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(8) . ?
C15 C20 1.399(8) . ?
C16 C17 1.384(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(9) . ?
C17 H17 0.9500 . ?
C18 O2 1.373(7) . ?
C18 C19 1.382(9) . ?
C19 C20 1.385(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
N1 Zn1 2.121(5) . ?
N2 Zn1 2.125(4) . ?
N3 Zn1 2.110(5) . ?
N4 O5 1.246(7) . ?
N4 O4 1.253(7) . ?
N4 O3 1.259(7) . ?
N5 O8 1.212(7) . ?
N5 O6 1.270(7) . ?
N5 O7 1.276(6) . ?
O2 H2A 0.8400 . ?
O3 Zn1 2.175(5) . ?
O6 Zn1 2.120(5) . ?
O7 Zn1 2.411(5) . ?

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
N1 C1 C2 122.3(6) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 119.3(6) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 118.8(6) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 118.9(6) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.9(5) . . ?
N1 C5 C6 113.6(5) . . ?
C4 C5 C6 124.5(5) . . ?
N2 C6 C5 120.4(5) . . ?
N2 C6 S1 113.5(4) . . ?
C5 C6 S1 126.0(4) . . ?
O1 C7 N2 119.5(5) . . ?
O1 C7 C8 124.0(5) . . ?
N2 C7 C8 116.5(5) . . ?
C7 C8 C15 131.1(5) . . ?
C7 C8 S1 107.3(4) . . ?
C15 C8 S1 121.6(4) . . ?
O1 C9 C10 112.8(5) . . ?
O1 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
O1 C9 H9AB 109.0 . . ?
C10 C9 H9AB 109.0 . . ?
H9A C9 H9AB 107.8 . . ?
N3 C10 C11 121.1(5) . . ?
N3 C10 C9 118.9(5) . . ?
C11 C10 C9 120.0(5) . . ?
C10 C11 C12 120.5(6) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 118.6(6) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C14 C13 C12 118.0(6) . . ?
C14 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
N3 C14 C13 123.5(6) . . ?
N3 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
C16 C15 C20 117.6(5) . . ?
C16 C15 C8 119.5(5) . . ?
C20 C15 C8 122.9(5) . . ?
C17 C16 C15 121.6(5) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 119.4(5) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
O2 C18 C19 118.5(6) . . ?
O2 C18 C17 121.3(5) . . ?
C19 C18 C17 120.2(5) . . ?
C18 C19 C20 119.7(6) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C15 121.4(5) . . ?
C19 C20 H20 119.3 . . ?
C15 C20 H20 119.3 . . ?
C1 N1 C5 118.7(5) . . ?
C1 N1 Zn1 125.9(4) . . ?
C5 N1 Zn1 115.4(4) . . ?
C6 N2 C7 111.5(4) . . ?
C6 N2 Zn1 112.7(3) . . ?
C7 N2 Zn1 135.4(4) . . ?
C14 N3 C10 118.3(5) . . ?
C14 N3 Zn1 114.9(4) . . ?
C10 N3 Zn1 126.7(4) . . ?
O5 N4 O4 121.2(6) . . ?
O5 N4 O3 120.0(5) . . ?
O4 N4 O3 118.8(5) . . ?
O8 N5 O6 121.8(5) . . ?
O8 N5 O7 122.2(6) . . ?
O6 N5 O7 116.0(5) . . ?
C7 O1 C9 116.1(5) . . ?
C18 O2 H2A 109.5 . . ?
N4 O3 Zn1 103.6(4) . . ?
N5 O6 Zn1 100.6(3) . . ?
N5 O7 Zn1 86.8(4) . . ?
N3 Zn1 O6 90.83(19) . . ?
N3 Zn1 N1 177.1(2) . . ?
O6 Zn1 N1 92.03(19) . . ?
N3 Zn1 N2 100.17(18) . . ?
O6 Zn1 N2 144.69(19) . . ?
N1 Zn1 N2 77.81(18) . . ?
N3 Zn1 O3 90.32(19) . . ?
O6 Zn1 O3 84.78(19) . . ?
N1 Zn1 O3 89.30(19) . . ?
N2 Zn1 O3 128.14(19) . . ?
N3 Zn1 O7 85.26(18) . . ?
O6 Zn1 O7 56.50(16) . . ?
N1 Zn1 O7 96.86(18) . . ?
N2 Zn1 O7 90.84(17) . . ?
O3 Zn1 O7 140.86(17) . . ?
C6 S1 C8 91.3(3) . . ?

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
N1 C1 C2 C3 -2.6(12) . . . . ?
C1 C2 C3 C4 3.0(12) . . . . ?
C2 C3 C4 C5 -1.5(11) . . . . ?
C3 C4 C5 N1 -0.5(10) . . . . ?
C3 C4 C5 C6 177.6(7) . . . . ?
N1 C5 C6 N2 -3.2(8) . . . . ?
C4 C5 C6 N2 178.6(6) . . . . ?
N1 C5 C6 S1 172.3(5) . . . . ?
C4 C5 C6 S1 -5.9(9) . . . . ?
O1 C7 C8 C15 -3.5(10) . . . . ?
N2 C7 C8 C15 178.2(6) . . . . ?
O1 C7 C8 S1 178.0(5) . . . . ?
N2 C7 C8 S1 -0.4(7) . . . . ?
O1 C9 C10 N3 -73.8(7) . . . . ?
O1 C9 C10 C11 107.3(6) . . . . ?
N3 C10 C11 C12 -3.2(9) . . . . ?
C9 C10 C11 C12 175.7(6) . . . . ?
C10 C11 C12 C13 0.9(10) . . . . ?
C11 C12 C13 C14 1.6(10) . . . . ?
C12 C13 C14 N3 -2.2(10) . . . . ?
C7 C8 C15 C16 -168.7(6) . . . . ?
S1 C8 C15 C16 9.7(8) . . . . ?
C7 C8 C15 C20 11.7(10) . . . . ?
S1 C8 C15 C20 -169.9(5) . . . . ?
C20 C15 C16 C17 -2.8(9) . . . . ?
C8 C15 C16 C17 177.6(6) . . . . ?
C15 C16 C17 C18 1.5(10) . . . . ?
C16 C17 C18 O2 179.8(6) . . . . ?
C16 C17 C18 C19 1.1(10) . . . . ?
O2 C18 C19 C20 179.0(7) . . . . ?
C17 C18 C19 C20 -2.3(11) . . . . ?
C18 C19 C20 C15 0.9(11) . . . . ?
C16 C15 C20 C19 1.6(10) . . . . ?
C8 C15 C20 C19 -178.8(6) . . . . ?
C2 C1 N1 C5 0.6(10) . . . . ?
C2 C1 N1 Zn1 -178.5(5) . . . . ?
C4 C5 N1 C1 0.9(9) . . . . ?
C6 C5 N1 C1 -177.3(6) . . . . ?
C4 C5 N1 Zn1 -179.8(5) . . . . ?
C6 C5 N1 Zn1 1.9(7) . . . . ?
C5 C6 N2 C7 176.5(5) . . . . ?
S1 C6 N2 C7 0.5(7) . . . . ?
C5 C6 N2 Zn1 2.8(7) . . . . ?
S1 C6 N2 Zn1 -173.3(3) . . . . ?
O1 C7 N2 C6 -178.5(5) . . . . ?
C8 C7 N2 C6 0.0(8) . . . . ?
O1 C7 N2 Zn1 -6.7(9) . . . . ?
C8 C7 N2 Zn1 171.7(4) . . . . ?
C13 C14 N3 C10 0.0(10) . . . . ?
C13 C14 N3 Zn1 -175.6(5) . . . . ?
C11 C10 N3 C14 2.6(9) . . . . ?
C9 C10 N3 C14 -176.2(6) . . . . ?
C11 C10 N3 Zn1 177.7(4) . . . . ?
C9 C10 N3 Zn1 -1.1(8) . . . . ?
N2 C7 O1 C9 -47.7(8) . . . . ?
C8 C7 O1 C9 134.0(6) . . . . ?
C10 C9 O1 C7 111.5(6) . . . . ?
O5 N4 O3 Zn1 170.7(4) . . . . ?
O4 N4 O3 Zn1 -9.0(6) . . . . ?
O8 N5 O6 Zn1 179.3(5) . . . . ?
O7 N5 O6 Zn1 0.0(5) . . . . ?
O8 N5 O7 Zn1 -179.3(5) . . . . ?
O6 N5 O7 Zn1 0.0(4) . . . . ?
N2 C6 S1 C8 -0.6(5) . . . . ?
C5 C6 S1 C8 -176.4(5) . . . . ?
C7 C8 S1 C6 0.5(5) . . . . ?
C15 C8 S1 C6 -178.2(5) . . . . ?

_refine_diff_density_max         2.972
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.174



####################################################################### 
# 
# 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_YW3_145_HPPT2Py_0m
_database_code_depnum_ccdc_archive 'CCDC 1960138'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Department of Chemistry, Purdue University
United States of America
;
_audit_update_record             
;
2019-10-18 deposited with the CCDC.	2020-01-19 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         ?
_chemical_formula_sum            'C20 H15 N3 O2 S'
_chemical_formula_weight         361.41

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   13.5888(10)
_cell_length_b                   9.7577(7)
_cell_length_c                   26.7297(19)
_cell_angle_alpha                90
_cell_angle_beta                 94.128(2)
_cell_angle_gamma                90
_cell_volume                     3535.0(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      2.5721
_cell_measurement_theta_max      33.1538

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.550
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.203
_shelx_estimated_absorpt_T_min   0.897
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6671
_exptl_absorpt_correction_T_max  0.7465
_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      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube X-ray source'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            28987
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.572
_diffrn_reflns_theta_max         33.161
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6732
_reflns_number_gt                5712
_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 v2018.1-0 (Bruker, 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2018), 
SHELXLE Rev946 (Hübschle et al., 2011)
;
_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)+(0.0514P)²+2.5145P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   none
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6732
_refine_ls_number_parameters     237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.1076
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_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
S1 S 0.19026(2) 0.49732(2) 0.00889(2) 0.01939(6) Uani 1 1 d . . . . .
O1 O 0.26820(6) 0.25824(8) 0.11826(3) 0.02698(16) Uani 1 1 d . . . . .
O2 O 0.54528(6) 0.79894(8) 0.16059(3) 0.02803(16) Uani 1 1 d . . . . .
H2A H 0.5930(12) 0.7492(10) 0.1785(6) 0.042 Uiso 1 1 calc R U . . .
N1 N 0.03604(6) 0.39753(10) -0.06757(3) 0.02460(16) Uani 1 1 d . . . . .
N2 N 0.15708(6) 0.26068(8) 0.04625(3) 0.02025(15) Uani 1 1 d . . . . .
N3 N 0.19573(6) 0.14598(10) 0.21060(3) 0.02485(16) Uani 1 1 d . . . . .
C1 C -0.03675(8) 0.36940(13) -0.10251(4) 0.0289(2) Uani 1 1 d . . . . .
H1 H -0.048014 0.431492 -0.129700 0.035 Uiso 1 1 calc R U . . .
C2 C -0.09672(8) 0.25423(13) -0.10115(4) 0.0294(2) Uani 1 1 d . . . . .
H2 H -0.147204 0.237899 -0.126927 0.035 Uiso 1 1 calc R U . . .
C3 C -0.08129(8) 0.16368(12) -0.06137(4) 0.0281(2) Uani 1 1 d . . . . .
H3 H -0.121359 0.084383 -0.059309 0.034 Uiso 1 1 calc R U . . .
C4 C -0.00641(7) 0.19072(10) -0.02463(4) 0.02343(17) Uani 1 1 d . . . . .
H4 H 0.005903 0.130557 0.003060 0.028 Uiso 1 1 calc R U . . .
C5 C 0.05037(6) 0.30867(10) -0.02940(3) 0.01879(15) Uani 1 1 d . . . . .
C6 C 0.22932(7) 0.32132(10) 0.07620(3) 0.01909(16) Uani 1 1 d . . . . .
C7 C 0.25964(6) 0.45093(9) 0.06310(3) 0.01772(15) Uani 1 1 d . . . . .
C8 C 0.12912(6) 0.34244(9) 0.00891(3) 0.01828(15) Uani 1 1 d . . . . .
C9 C 0.33471(6) 0.53996(9) 0.08827(3) 0.01771(15) Uani 1 1 d . . . . .
C10 C 0.40172(7) 0.48965(10) 0.12610(4) 0.02254(17) Uani 1 1 d . . . . .
H10 H 0.398932 0.395819 0.135375 0.027 Uiso 1 1 calc R U . . .
C11 C 0.47213(7) 0.57417(11) 0.15032(4) 0.02398(18) Uani 1 1 d . . . . .
H11 H 0.516396 0.537976 0.176121 0.029 Uiso 1 1 calc R U . . .
C12 C 0.47829(7) 0.71177(10) 0.13703(4) 0.02056(16) Uani 1 1 d . . . . .
C13 C 0.41365(7) 0.76360(10) 0.09881(4) 0.02227(17) Uani 1 1 d . . . . .
H13 H 0.418009 0.856848 0.088987 0.027 Uiso 1 1 calc R U . . .
C14 C 0.34281(7) 0.67845(10) 0.07511(4) 0.02084(16) Uani 1 1 d . . . . .
H14 H 0.298700 0.714988 0.049311 0.025 Uiso 1 1 calc R U . . .
C15 C 0.24053(8) 0.11793(10) 0.12562(4) 0.02275(17) Uani 1 1 d . . . . .
H15A H 0.280252 0.055924 0.105770 0.027 Uiso 1 1 calc R U . . .
H15B H 0.169849 0.103954 0.115211 0.027 Uiso 1 1 calc R U . . .
C16 C 0.26013(7) 0.09028(10) 0.18072(3) 0.02089(16) Uani 1 1 d . . . . .
C17 C 0.34029(9) 0.01281(12) 0.19910(4) 0.0305(2) Uani 1 1 d . . . . .
H17 H 0.385186 -0.024068 0.177008 0.037 Uiso 1 1 calc R U . . .
C18 C 0.35372(10) -0.00989(15) 0.25054(5) 0.0386(3) Uani 1 1 d . . . . .
H18 H 0.408343 -0.061912 0.264173 0.046 Uiso 1 1 calc R U . . .
C19 C 0.28661(10) 0.04423(16) 0.28140(4) 0.0390(3) Uani 1 1 d . . . . .
H19 H 0.293000 0.028067 0.316535 0.047 Uiso 1 1 calc R U . . .
C20 C 0.20931(9) 0.12304(15) 0.26000(4) 0.0338(2) Uani 1 1 d . . . . .
H20 H 0.164117 0.162370 0.281406 0.041 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
S1 C8 1.7246(9) . ?
S1 C7 1.7311(9) . ?
O1 C6 1.3551(11) . ?
O1 C15 1.4371(12) . ?
O2 C12 1.3660(11) . ?
O2 H2A 0.917(18) . ?
N1 C1 1.3390(13) . ?
N1 C5 1.3424(12) . ?
N2 C8 1.3123(12) . ?
N2 C6 1.3571(11) . ?
N3 C20 1.3389(13) . ?
N3 C16 1.3415(13) . ?
C1 C2 1.3903(16) . ?
C1 H1 0.9500 . ?
C2 C3 1.3867(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.3878(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.3966(13) . ?
C4 H4 0.9500 . ?
C5 C8 1.4645(12) . ?
C6 C7 1.3829(12) . ?
C7 C9 1.4660(12) . ?
C9 C10 1.4001(13) . ?
C9 C14 1.4027(13) . ?
C10 C11 1.3876(13) . ?
C10 H10 0.9500 . ?
C11 C12 1.3928(14) . ?
C11 H11 0.9500 . ?
C12 C13 1.3936(13) . ?
C13 C14 1.3894(13) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.5020(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.3865(14) . ?
C17 C18 1.3915(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.3913(18) . ?
C19 H19 0.9500 . ?
C20 H20 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
C8 S1 C7 90.23(4) . . ?
C6 O1 C15 117.14(7) . . ?
C12 O2 H2A 109.5 . . ?
C1 N1 C5 117.21(9) . . ?
C8 N2 C6 109.94(8) . . ?
C20 N3 C16 118.03(10) . . ?
N1 C1 C2 123.53(10) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C3 C2 C1 118.59(9) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 118.96(10) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 118.28(10) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 123.43(8) . . ?
N1 C5 C8 116.42(8) . . ?
C4 C5 C8 120.15(8) . . ?
O1 C6 N2 120.90(8) . . ?
O1 C6 C7 121.33(8) . . ?
N2 C6 C7 117.74(8) . . ?
C6 C7 C9 129.48(8) . . ?
C6 C7 S1 107.27(6) . . ?
C9 C7 S1 123.25(7) . . ?
N2 C8 C5 123.50(8) . . ?
N2 C8 S1 114.83(7) . . ?
C5 C8 S1 121.65(7) . . ?
C10 C9 C14 117.40(8) . . ?
C10 C9 C7 121.24(8) . . ?
C14 C9 C7 121.36(8) . . ?
C11 C10 C9 121.28(9) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 120.40(9) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
O2 C12 C11 122.21(9) . . ?
O2 C12 C13 118.41(9) . . ?
C11 C12 C13 119.38(8) . . ?
C14 C13 C12 119.78(9) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C9 121.74(8) . . ?
C13 C14 H14 119.1 . . ?
C9 C14 H14 119.1 . . ?
O1 C15 C16 106.00(8) . . ?
O1 C15 H15A 110.5 . . ?
C16 C15 H15A 110.5 . . ?
O1 C15 H15B 110.5 . . ?
C16 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
N3 C16 C17 122.64(9) . . ?
N3 C16 C15 115.71(8) . . ?
C17 C16 C15 121.65(9) . . ?
C16 C17 C18 118.74(11) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C19 C18 C17 119.01(11) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 118.56(11) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
N3 C20 C19 122.98(11) . . ?
N3 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?

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
C5 N1 C1 C2 -0.26(17) . . . . ?
N1 C1 C2 C3 0.53(18) . . . . ?
C1 C2 C3 C4 -0.39(17) . . . . ?
C2 C3 C4 C5 0.01(16) . . . . ?
C1 N1 C5 C4 -0.16(15) . . . . ?
C1 N1 C5 C8 -178.92(9) . . . . ?
C3 C4 C5 N1 0.28(15) . . . . ?
C3 C4 C5 C8 179.00(9) . . . . ?
C15 O1 C6 N2 8.99(14) . . . . ?
C15 O1 C6 C7 -172.92(9) . . . . ?
C8 N2 C6 O1 178.00(9) . . . . ?
C8 N2 C6 C7 -0.15(12) . . . . ?
O1 C6 C7 C9 1.48(15) . . . . ?
N2 C6 C7 C9 179.62(9) . . . . ?
O1 C6 C7 S1 -177.94(8) . . . . ?
N2 C6 C7 S1 0.20(11) . . . . ?
C8 S1 C7 C6 -0.15(7) . . . . ?
C8 S1 C7 C9 -179.61(8) . . . . ?
C6 N2 C8 C5 -178.31(8) . . . . ?
C6 N2 C8 S1 0.02(10) . . . . ?
N1 C5 C8 N2 -174.44(9) . . . . ?
C4 C5 C8 N2 6.75(14) . . . . ?
N1 C5 C8 S1 7.34(12) . . . . ?
C4 C5 C8 S1 -171.47(7) . . . . ?
C7 S1 C8 N2 0.08(8) . . . . ?
C7 S1 C8 C5 178.44(8) . . . . ?
C6 C7 C9 C10 12.95(15) . . . . ?
S1 C7 C9 C10 -167.71(7) . . . . ?
C6 C7 C9 C14 -167.64(9) . . . . ?
S1 C7 C9 C14 11.70(12) . . . . ?
C14 C9 C10 C11 1.25(15) . . . . ?
C7 C9 C10 C11 -179.31(9) . . . . ?
C9 C10 C11 C12 -0.64(16) . . . . ?
C10 C11 C12 O2 178.73(9) . . . . ?
C10 C11 C12 C13 -0.62(15) . . . . ?
O2 C12 C13 C14 -178.16(9) . . . . ?
C11 C12 C13 C14 1.21(15) . . . . ?
C12 C13 C14 C9 -0.58(15) . . . . ?
C10 C9 C14 C13 -0.64(14) . . . . ?
C7 C9 C14 C13 179.92(9) . . . . ?
C6 O1 C15 C16 -159.31(8) . . . . ?
C20 N3 C16 C17 -1.19(16) . . . . ?
C20 N3 C16 C15 179.26(10) . . . . ?
O1 C15 C16 N3 74.20(11) . . . . ?
O1 C15 C16 C17 -105.36(11) . . . . ?
N3 C16 C17 C18 1.00(17) . . . . ?
C15 C16 C17 C18 -179.47(11) . . . . ?
C16 C17 C18 C19 0.56(19) . . . . ?
C17 C18 C19 C20 -1.8(2) . . . . ?
C16 N3 C20 C19 -0.18(18) . . . . ?
C18 C19 C20 N3 1.7(2) . . . . ?

_refine_diff_density_max         0.428
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.059



