# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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#######################################################################

data_24008z_a
_database_code_depnum_ccdc_archive 'CCDC 2353613'
loop_
_audit_author_name
_audit_author_address
'Alex Lovstedt'
;University of Minnesota
United States of America
;
_audit_update_record             
;
2024-05-07 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        
; 
'1-benzyl-4-phenyl-5-(phenylethynyl)-1H-isobenzofuro[4,5-d][1,2,3]triazole-6,8-dione' 
;
_chemical_name_common            ?
_chemical_melting_point          500--503
_chemical_formula_moiety         'C29 H17 N3 O3'
_chemical_formula_sum            'C29 H17 N3 O3'
_chemical_formula_weight         455.45

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                   7.2038(5)
_cell_length_b                   11.3027(7)
_cell_length_c                   26.8583(17)
_cell_angle_alpha                90
_cell_angle_beta                 92.223(2)
_cell_angle_gamma                90
_cell_volume                     2185.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2959
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      24.77

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   0.5612
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.092
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5612
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
'SADABS, Krause, L. et al. J. Appl. Cryst. (2015), 48, 3-10.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-focus
_diffrn_measurement_device_type  'Bruker Photon-III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18593
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.955
_diffrn_reflns_theta_max         25.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4013
_reflns_number_gt                3071
_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       'Bruker APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    
'SHELXT, Sheldrick, G. M. Acta Cryst. (2015) A71, 3-8.'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.0473P)²+0.6953P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         4013
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1032
_refine_ls_wR_factor_gt          0.0944
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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
N2 N 0.4842(2) 0.49082(13) 0.72138(5) 0.0328(4) Uani 1 1 d . . . . .
C2 C 0.3633(2) 0.43482(14) 0.59424(6) 0.0268(4) Uani 1 1 d . . . . .
C1 C 0.2931(2) 0.51680(15) 0.55858(6) 0.0275(4) Uani 1 1 d . . . . .
O1 O 0.28276(18) 0.87518(11) 0.65527(5) 0.0402(3) Uani 1 1 d . . . . .
O2 O 0.19773(17) 0.83578(10) 0.57520(4) 0.0353(3) Uani 1 1 d . . . . .
O3 O 0.14286(18) 0.74372(11) 0.50160(5) 0.0387(3) Uani 1 1 d . . . . .
N1 N 0.4697(2) 0.41701(12) 0.68390(5) 0.0307(3) Uani 1 1 d . . . . .
N3 N 0.42667(19) 0.60003(12) 0.70665(5) 0.0280(3) Uani 1 1 d . . . . .
C3 C 0.4017(2) 0.47833(14) 0.64285(6) 0.0268(4) Uani 1 1 d . . . . .
C4 C 0.3728(2) 0.59642(14) 0.65709(6) 0.0266(4) Uani 1 1 d . . . . .
C5 C 0.3034(2) 0.67631(14) 0.62160(6) 0.0271(4) Uani 1 1 d . . . . .
C6 C 0.2653(2) 0.63487(14) 0.57407(6) 0.0277(4) Uani 1 1 d . . . . .
C7 C 0.2594(2) 0.48057(15) 0.50787(6) 0.0291(4) Uani 1 1 d . . . . .
C8 C 0.2389(2) 0.44057(15) 0.46665(6) 0.0292(4) Uani 1 1 d . . . . .
C9 C 0.2189(2) 0.38013(15) 0.41994(6) 0.0290(4) Uani 1 1 d . . . . .
C10 C 0.1555(2) 0.43690(16) 0.37622(6) 0.0330(4) Uani 1 1 d . . . . .
H10 H 0.123801 0.518458 0.376679 0.040 Uiso 1 1 calc R U . . .
C11 C 0.1395(3) 0.37267(19) 0.33206(6) 0.0400(5) Uani 1 1 d . . . . .
H11 H 0.097184 0.410913 0.302238 0.048 Uiso 1 1 calc R U . . .
C12 C 0.1845(3) 0.25393(18) 0.33113(7) 0.0413(5) Uani 1 1 d . . . . .
H12 H 0.172442 0.210923 0.300783 0.050 Uiso 1 1 calc R U . . .
C13 C 0.2466(3) 0.19784(17) 0.37405(7) 0.0400(5) Uani 1 1 d . . . . .
H13 H 0.277986 0.116243 0.373280 0.048 Uiso 1 1 calc R U . . .
C14 C 0.2634(3) 0.25985(16) 0.41819(6) 0.0336(4) Uani 1 1 d . . . . .
H14 H 0.305755 0.220425 0.447741 0.040 Uiso 1 1 calc R U . . .
C15 C 0.3991(3) 0.30886(14) 0.58244(6) 0.0296(4) Uani 1 1 d . . . . .
C16 C 0.2588(3) 0.23983(15) 0.55991(6) 0.0345(4) Uani 1 1 d . . . . .
H16 H 0.140886 0.273713 0.551616 0.041 Uiso 1 1 calc R U . . .
C17 C 0.2921(3) 0.12157(16) 0.54967(7) 0.0425(5) Uani 1 1 d . . . . .
H17 H 0.195950 0.074105 0.534932 0.051 Uiso 1 1 calc R U . . .
C18 C 0.4640(3) 0.07266(16) 0.56078(7) 0.0438(5) Uani 1 1 d . . . . .
H18 H 0.486794 -0.007937 0.553050 0.053 Uiso 1 1 calc R U . . .
C19 C 0.6034(3) 0.14059(16) 0.58316(7) 0.0423(5) Uani 1 1 d . . . . .
H19 H 0.721921 0.106747 0.590722 0.051 Uiso 1 1 calc R U . . .
C20 C 0.5702(3) 0.25786(15) 0.59452(7) 0.0353(4) Uani 1 1 d . . . . .
H20 H 0.665038 0.303791 0.610709 0.042 Uiso 1 1 calc R U . . .
C21 C 0.2639(2) 0.80379(16) 0.62265(7) 0.0321(4) Uani 1 1 d . . . . .
C22 C 0.1952(2) 0.73605(15) 0.54379(7) 0.0311(4) Uani 1 1 d . . . . .
C23 C 0.4195(2) 0.69498(15) 0.74320(6) 0.0320(4) Uani 1 1 d . . . . .
H23A H 0.438817 0.771697 0.726391 0.038 Uiso 1 1 calc R U . . .
H23B H 0.521602 0.684254 0.768551 0.038 Uiso 1 1 calc R U . . .
C24 C 0.2361(2) 0.69792(16) 0.76881(6) 0.0316(4) Uani 1 1 d . . . . .
C25 C 0.1674(3) 0.59642(17) 0.79075(7) 0.0414(5) Uani 1 1 d . . . . .
H25 H 0.235069 0.524424 0.789468 0.050 Uiso 1 1 calc R U . . .
C26 C -0.0014(3) 0.6003(2) 0.81470(7) 0.0505(6) Uani 1 1 d . . . . .
H26 H -0.049546 0.530718 0.829294 0.061 Uiso 1 1 calc R U . . .
C27 C -0.0982(3) 0.7058(2) 0.81708(7) 0.0488(5) Uani 1 1 d . . . . .
H27 H -0.212554 0.708895 0.833502 0.059 Uiso 1 1 calc R U . . .
C28 C -0.0292(3) 0.8057(2) 0.79581(7) 0.0454(5) Uani 1 1 d . . . . .
H28 H -0.095872 0.877956 0.797659 0.055 Uiso 1 1 calc R U . . .
C29 C 0.1371(3) 0.80252(17) 0.77158(7) 0.0368(4) Uani 1 1 d . . . . .
H29 H 0.183318 0.872414 0.756811 0.044 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
N2 N1 1.3084(19) . ?
N2 N3 1.3561(19) . ?
C2 C1 1.412(2) . ?
C2 C3 1.412(2) . ?
C2 C15 1.483(2) . ?
C1 C6 1.414(2) . ?
C1 C7 1.434(2) . ?
O1 C21 1.195(2) . ?
O2 C21 1.391(2) . ?
O2 C22 1.408(2) . ?
O3 C22 1.183(2) . ?
N1 C3 1.376(2) . ?
N3 C4 1.373(2) . ?
N3 C23 1.457(2) . ?
C3 C4 1.406(2) . ?
C4 C5 1.392(2) . ?
C5 C6 1.377(2) . ?
C5 C21 1.469(2) . ?
C6 C22 1.481(2) . ?
C7 C8 1.200(2) . ?
C8 C9 1.431(2) . ?
C9 C14 1.398(3) . ?
C9 C10 1.399(2) . ?
C10 C11 1.392(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.375(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.388(3) . ?
C15 C16 1.396(2) . ?
C16 C17 1.387(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C23 C24 1.513(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C29 1.384(3) . ?
C24 C25 1.390(3) . ?
C25 C26 1.398(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.367(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(3) . ?
C28 H28 0.9500 . ?
C29 H29 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
N1 N2 N3 109.97(13) . . ?
C1 C2 C3 116.78(15) . . ?
C1 C2 C15 123.07(14) . . ?
C3 C2 C15 120.15(14) . . ?
C2 C1 C6 118.09(15) . . ?
C2 C1 C7 119.98(15) . . ?
C6 C1 C7 121.88(15) . . ?
C21 O2 C22 109.69(13) . . ?
N2 N1 C3 108.09(13) . . ?
N2 N3 C4 109.12(13) . . ?
N2 N3 C23 119.49(13) . . ?
C4 N3 C23 131.26(14) . . ?
N1 C3 C4 108.17(14) . . ?
N1 C3 C2 128.03(15) . . ?
C4 C3 C2 123.79(15) . . ?
N3 C4 C5 136.50(15) . . ?
N3 C4 C3 104.65(14) . . ?
C5 C4 C3 118.85(15) . . ?
C6 C5 C4 117.87(15) . . ?
C6 C5 C21 108.65(15) . . ?
C4 C5 C21 133.45(15) . . ?
C5 C6 C1 124.62(15) . . ?
C5 C6 C22 107.32(15) . . ?
C1 C6 C22 128.05(15) . . ?
C8 C7 C1 173.95(18) . . ?
C7 C8 C9 173.55(18) . . ?
C14 C9 C10 119.05(15) . . ?
C14 C9 C8 118.57(15) . . ?
C10 C9 C8 122.38(16) . . ?
C11 C10 C9 119.33(17) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C12 C11 C10 120.71(17) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C11 120.11(17) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.10(18) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C9 120.70(17) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
C20 C15 C16 119.40(16) . . ?
C20 C15 C2 120.59(15) . . ?
C16 C15 C2 120.00(16) . . ?
C17 C16 C15 119.76(18) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 120.28(18) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.18(18) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 119.91(19) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 120.42(17) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
O1 C21 O2 121.43(16) . . ?
O1 C21 C5 131.28(17) . . ?
O2 C21 C5 107.28(14) . . ?
O3 C22 O2 120.75(16) . . ?
O3 C22 C6 132.20(17) . . ?
O2 C22 C6 107.05(14) . . ?
N3 C23 C24 112.14(14) . . ?
N3 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
N3 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C29 C24 C25 119.31(17) . . ?
C29 C24 C23 120.26(16) . . ?
C25 C24 C23 120.41(16) . . ?
C24 C25 C26 119.99(19) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 119.77(19) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 120.00(19) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.7(2) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C24 C29 C28 120.26(19) . . ?
C24 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?

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
C3 C2 C1 C6 -0.5(2) . . . . ?
C15 C2 C1 C6 -179.70(15) . . . . ?
C3 C2 C1 C7 176.95(15) . . . . ?
C15 C2 C1 C7 -2.2(2) . . . . ?
N3 N2 N1 C3 0.36(18) . . . . ?
N1 N2 N3 C4 -0.18(18) . . . . ?
N1 N2 N3 C23 176.10(14) . . . . ?
N2 N1 C3 C4 -0.40(18) . . . . ?
N2 N1 C3 C2 -179.84(16) . . . . ?
C1 C2 C3 N1 179.78(16) . . . . ?
C15 C2 C3 N1 -1.0(3) . . . . ?
C1 C2 C3 C4 0.4(2) . . . . ?
C15 C2 C3 C4 179.63(16) . . . . ?
N2 N3 C4 C5 -179.96(19) . . . . ?
C23 N3 C4 C5 4.4(3) . . . . ?
N2 N3 C4 C3 -0.07(18) . . . . ?
C23 N3 C4 C3 -175.76(16) . . . . ?
N1 C3 C4 N3 0.28(18) . . . . ?
C2 C3 C4 N3 179.75(15) . . . . ?
N1 C3 C4 C5 -179.81(14) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
N3 C4 C5 C6 -179.78(18) . . . . ?
C3 C4 C5 C6 0.3(2) . . . . ?
N3 C4 C5 C21 2.6(3) . . . . ?
C3 C4 C5 C21 -177.26(17) . . . . ?
C4 C5 C6 C1 -0.5(3) . . . . ?
C21 C5 C6 C1 177.68(16) . . . . ?
C4 C5 C6 C22 -179.61(14) . . . . ?
C21 C5 C6 C22 -1.44(19) . . . . ?
C2 C1 C6 C5 0.6(2) . . . . ?
C7 C1 C6 C5 -176.83(16) . . . . ?
C2 C1 C6 C22 179.52(16) . . . . ?
C7 C1 C6 C22 2.1(3) . . . . ?
C14 C9 C10 C11 -0.4(2) . . . . ?
C8 C9 C10 C11 179.96(16) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C10 C11 C12 C13 -0.3(3) . . . . ?
C11 C12 C13 C14 0.3(3) . . . . ?
C12 C13 C14 C9 -0.4(3) . . . . ?
C10 C9 C14 C13 0.4(3) . . . . ?
C8 C9 C14 C13 -179.92(16) . . . . ?
C1 C2 C15 C20 128.08(18) . . . . ?
C3 C2 C15 C20 -51.1(2) . . . . ?
C1 C2 C15 C16 -53.3(2) . . . . ?
C3 C2 C15 C16 127.58(17) . . . . ?
C20 C15 C16 C17 -0.3(2) . . . . ?
C2 C15 C16 C17 -178.98(15) . . . . ?
C15 C16 C17 C18 -1.2(3) . . . . ?
C16 C17 C18 C19 1.3(3) . . . . ?
C17 C18 C19 C20 0.1(3) . . . . ?
C18 C19 C20 C15 -1.7(3) . . . . ?
C16 C15 C20 C19 1.8(3) . . . . ?
C2 C15 C20 C19 -179.57(16) . . . . ?
C22 O2 C21 O1 177.97(16) . . . . ?
C22 O2 C21 C5 -0.78(18) . . . . ?
C6 C5 C21 O1 -177.17(19) . . . . ?
C4 C5 C21 O1 0.6(3) . . . . ?
C6 C5 C21 O2 1.41(19) . . . . ?
C4 C5 C21 O2 179.17(17) . . . . ?
C21 O2 C22 O3 179.74(16) . . . . ?
C21 O2 C22 C6 -0.09(18) . . . . ?
C5 C6 C22 O3 -178.83(19) . . . . ?
C1 C6 C22 O3 2.1(3) . . . . ?
C5 C6 C22 O2 0.97(18) . . . . ?
C1 C6 C22 O2 -178.11(16) . . . . ?
N2 N3 C23 C24 -87.45(18) . . . . ?
C4 N3 C23 C24 87.9(2) . . . . ?
N3 C23 C24 C29 -129.35(17) . . . . ?
N3 C23 C24 C25 52.1(2) . . . . ?
C29 C24 C25 C26 0.9(3) . . . . ?
C23 C24 C25 C26 179.43(16) . . . . ?
C24 C25 C26 C27 -0.9(3) . . . . ?
C25 C26 C27 C28 0.4(3) . . . . ?
C26 C27 C28 C29 0.2(3) . . . . ?
C25 C24 C29 C28 -0.3(3) . . . . ?
C23 C24 C29 C28 -178.83(16) . . . . ?
C27 C28 C29 C24 -0.3(3) . . . . ?

_refine_diff_density_max         0.186
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.038

# start Validation Reply Form 
_vrf_PLAT230_24008z_a            
; 
PROBLEM: Hirshfeld Test Diff for    C11      --C12      .        6.8 s.u. 
RESPONSE: This is due to thermal motion of the phenyl ring. It 
is not severe enough to warrant modeling in multiple parts. 
;
_vrf_PLAT906_24008z_a            
; 
PROBLEM: Large K Value in the Analysis of Variance ......      2.491 Check 
RESPONSE: This is due to weak high resolution data. 
The data has been integrated at 0.83 to minimmize this. 
;
# end Validation Reply Form 
