# Supplementary Information (SI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_RSV_4AP_Phase_II
_database_code_depnum_ccdc_archive 'CCDC 2473744'
loop_
_audit_author_name
_audit_author_address
'Gary C. George III'
;University of Missouri
United States of America
;
_audit_update_record             
;
2025-07-18 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2025-02-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H11 O3, C5 H7 N2, C5 H6 N2, H2 O'
_chemical_formula_sum            'C24 H26 N4 O4'
_chemical_formula_weight         434.49
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N'
_chemical_oxdiff_usercomment     RSV+4-AP4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.1320(2)
_cell_length_b                   7.84810(10)
_cell_length_c                   14.9008(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.952(2)
_cell_angle_gamma                90
_cell_volume                     1120.64(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9550
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      77.1860
_cell_measurement_theta_min      4.5880
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.937
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             460
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -2 -2 0.0367
-2 -1 -1 0.0415
-1 4 5 0.0450
6 0 -1 0.0262
-6 1 0 0.0302
1 5 -2 0.0374
-1 -3 8 0.0376
1 -2 -9 0.0300
2 -5 1 0.0368
-6 -2 1 0.0394
6 1 -5 0.0343
2 -1 8 0.0176
0 3 -7 0.0304
-2 0 10 0.0243
0 0 -9 0.0191
1 0 9 0.0184

_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9993 -1.9983 -1.9982 -0.3219 0.2961 -0.1145
-1.9996 -0.9990 -0.9983 -0.1671 0.1747 0.3436
-1.2320 4.4860 4.5802 0.7226 -0.6851 0.0921
6.3363 -0.1180 -0.5837 0.0089 -0.0022 -1.0000
-6.2228 0.7333 0.3188 0.1149 -0.0038 0.9934
0.8747 4.9343 -2.3420 0.9988 -0.0256 -0.0408
-0.8708 -2.8612 7.8825 -0.7557 -0.6459 -0.1086
1.0379 -2.2021 -8.6188 -0.1822 0.9807 0.0713
2.1168 -4.6939 0.9903 -0.9096 0.1190 -0.3980
-5.6588 -2.4517 1.1735 -0.5094 0.0676 0.8579
6.3896 0.5439 -4.9807 0.2526 0.4110 -0.8759
1.8214 -1.2923 7.6059 -0.4447 -0.7275 -0.5224
0.2215 3.2553 -7.1315 0.8084 0.5560 0.1932
-1.7101 -0.3711 9.6219 -0.3333 -0.9428 -0.0091
0.4315 0.3963 -9.3039 0.3264 0.9227 0.2050
0.9150 0.0864 8.6189 -0.2133 -0.8923 -0.3979

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16782
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.646
_diffrn_reflns_theta_max         67.646
_diffrn_reflns_theta_min         3.136
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -64.00   0.50    3.00    --  -47.79-139.00 -45.00  110
  2  ω   -119.00 -70.00   0.50    3.00    --  -47.79-130.00 128.00   98
  3  ω     37.00  98.00   0.50    3.00    --   47.79-130.00 128.00  122
  4  ω     42.00 104.00   0.50    3.00    --   47.79-139.00 -45.00  124
  5  ω   -159.00 -70.00   0.50    8.00    --  -86.25-130.00 128.00  178
  6  ω     42.00 122.00   0.50    8.00    --  107.75-139.00 -45.00  160
  7  ω     86.00 174.00   0.50    8.00    --  107.75 139.00  14.00  176
  8  ω     92.00 178.00   0.50    8.00    --  107.75 130.00-159.00  172
  9  ω     37.00 115.00   0.50    8.00    --  107.75-130.00 128.00  156
 10  ω    -25.00  28.00   0.50    3.00    --  -47.79  19.00-120.00  106
 11  ω    -25.00  28.00   0.50    3.00    --  -47.79  19.00-150.00  106
 12  ω    -25.00  28.00   0.50    3.00    --  -47.79  19.00 150.00  106
 13  ω    -25.00  28.00   0.50    3.00    --  -47.79  19.00 -90.00  106
 14  ω    -90.00 -16.00   0.50    3.00    --  -47.79 130.00-159.00  148
 15  ω    -49.00 -14.00   0.50    8.00    --  -86.25  45.00  30.00   70
 16  ω     94.00 178.00   0.50    8.00    --  107.75  15.00 150.00  168
 17  ω     35.00 112.00   0.50    8.00    --  107.75-125.00 -30.00  154
 18  ω     35.00  73.00   0.50    8.00    --  107.75 -61.00 120.00   76
 19  ω     35.00 106.00   0.50    8.00    --  107.75 -94.00 -30.00  142
 20  ω     35.00 106.00   0.50    8.00    --  107.75 -94.00  30.00  142
 21  ω     35.00 106.00   0.50    8.00    --  107.75 -94.00  90.00  142
 22  ω     35.00 107.00   0.50    8.00    --  107.75 -77.00-180.00  144
 23  ω     95.00 178.00   0.50    8.00    --  107.75  45.00  30.00  166
 24  ω     35.00 106.00   0.50    8.00    --  107.75 -94.00-180.00  142
 25  ω     35.00 106.00   0.50    8.00    --  107.75 -94.00  60.00  142
 26  ω     35.00 106.00   0.50    8.00    --  107.75 -94.00 120.00  142
 27  ω     95.00 178.00   0.50    8.00    --  107.75  45.00-180.00  166
 28  ω     25.00 120.00   0.50    3.00    --   47.79  77.00 -90.00  190
 29  ω     25.00 120.00   0.50    3.00    --   47.79  77.00   0.00  190
 30  ω     33.00 119.00   0.50    3.00    --   47.79  57.00-150.00  172
 31  ω     25.00 120.00   0.50    3.00    --   47.79  77.00 120.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0024540000
_diffrn_orient_matrix_UB_12      0.1892198000
_diffrn_orient_matrix_UB_13      -0.0269105000
_diffrn_orient_matrix_UB_21      -0.0106877000
_diffrn_orient_matrix_UB_22      -0.0516538000
_diffrn_orient_matrix_UB_23      -0.1018721000
_diffrn_orient_matrix_UB_31      -0.1603876000
_diffrn_orient_matrix_UB_32      0.0063004000
_diffrn_orient_matrix_UB_33      -0.0292031000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.799
_reflns_Friedel_fraction_full    0.935
_reflns_Friedel_fraction_max     0.935
_reflns_number_gt                3608
_reflns_number_total             3946
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.3(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3946
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0485P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0836
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.3(2)
 -0.3(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C12(H12), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  N1(H1A)
3.b X=CH2 refined with riding coordinates:
 N2(H2A,H2B), N4(H4A,H4B)
3.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.7142(2) 0.4193(4) 1.23963(15) 0.0201(5) Uani 1 1 d . . . . .
C2 C 0.6104(2) 0.2995(4) 1.19809(17) 0.0224(6) Uani 1 1 d . . . . .
H2 H 0.565146 0.241048 1.235723 0.027 Uiso 1 1 calc R U . . .
C3 C 0.5737(2) 0.2660(4) 1.10141(17) 0.0202(5) Uani 1 1 d . . . . .
H3 H 0.503117 0.184018 1.073953 0.024 Uiso 1 1 calc R U . . .
C4 C 0.6374(2) 0.3495(3) 1.04338(16) 0.0180(5) Uani 1 1 d . . . . .
C5 C 0.7423(2) 0.4674(3) 1.08688(16) 0.0205(5) Uani 1 1 d . . . . .
H5 H 0.788444 0.525120 1.049514 0.025 Uiso 1 1 calc R U . . .
C6 C 0.7805(2) 0.5019(4) 1.18305(17) 0.0221(5) Uani 1 1 d . . . . .
H6 H 0.852248 0.582368 1.210744 0.027 Uiso 1 1 calc R U . . .
C7 C 0.5957(2) 0.3080(3) 0.94198(16) 0.0184(5) Uani 1 1 d . . . . .
H7 H 0.531552 0.216941 0.920044 0.022 Uiso 1 1 calc R U . . .
C8 C 0.6404(2) 0.3879(3) 0.87748(16) 0.0181(5) Uani 1 1 d . . . . .
H8 H 0.698965 0.484111 0.899296 0.022 Uiso 1 1 calc R U . . .
C9 C 0.6088(2) 0.3429(3) 0.77679(15) 0.0174(5) Uani 1 1 d . . . . .
C10 C 0.5424(2) 0.1911(3) 0.73913(16) 0.0181(5) Uani 1 1 d . . . . .
H10 H 0.515190 0.113634 0.778852 0.022 Uiso 1 1 calc R U . . .
C11 C 0.5156(2) 0.1518(3) 0.64300(16) 0.0182(5) Uani 1 1 d . . . . .
C12 C 0.5582(2) 0.2665(3) 0.58566(17) 0.0185(5) Uani 1 1 d . . . . .
H12 H 0.542904 0.240065 0.520849 0.022 Uiso 1 1 calc R U . . .
C13 C 0.6225(2) 0.4179(4) 0.62305(15) 0.0178(5) Uani 1 1 d . . . . .
C14 C 0.6488(2) 0.4572(3) 0.71873(16) 0.0186(5) Uani 1 1 d . . . . .
H14 H 0.693602 0.561068 0.744082 0.022 Uiso 1 1 calc R U . . .
C15 C -0.0053(2) 0.4826(4) 0.65647(18) 0.0287(6) Uani 1 1 d . . . . .
H15 H -0.081106 0.498912 0.679862 0.034 Uiso 1 1 calc R U . . .
C16 C -0.0278(2) 0.4971(4) 0.56147(18) 0.0297(6) Uani 1 1 d . . . . .
H16 H -0.118443 0.522569 0.519387 0.036 Uiso 1 1 calc R U . . .
C17 C 0.0840(2) 0.4739(4) 0.52608(18) 0.0273(6) Uani 1 1 d . . . . .
C18 C 0.2156(3) 0.4381(4) 0.59204(19) 0.0297(6) Uani 1 1 d . . . . .
H18 H 0.294026 0.422845 0.571161 0.036 Uiso 1 1 calc R U . . .
C19 C 0.2307(2) 0.4254(4) 0.68585(19) 0.0296(6) Uani 1 1 d . . . . .
H19 H 0.320240 0.401456 0.729874 0.036 Uiso 1 1 calc R U . . .
C20 C 0.2299(2) 0.4149(4) -0.01568(18) 0.0267(6) Uani 1 1 d . . . . .
H20 H 0.315648 0.458523 -0.019027 0.032 Uiso 1 1 calc R U . . .
C21 C 0.2213(2) 0.3825(4) 0.07288(18) 0.0249(6) Uani 1 1 d . . . . .
H21 H 0.299022 0.403175 0.128084 0.030 Uiso 1 1 calc R U . . .
C22 C 0.0962(2) 0.3185(3) 0.08069(17) 0.0236(6) Uani 1 1 d . . . . .
C23 C -0.0111(3) 0.2859(4) -0.00467(18) 0.0250(6) Uani 1 1 d . . . . .
H23 H -0.096625 0.237588 -0.003721 0.030 Uiso 1 1 calc R U . . .
C24 C 0.0078(2) 0.3239(4) -0.08944(17) 0.0265(6) Uani 1 1 d . . . . .
H24 H -0.067518 0.302634 -0.146017 0.032 Uiso 1 1 calc R U . . .
N1 N 0.1217(2) 0.4459(3) 0.71796(16) 0.0277(5) Uani 1 1 d . . . . .
H1A H 0.133502 0.435336 0.778872 0.033 Uiso 1 1 calc R U . . .
N2 N 0.0632(2) 0.4844(4) 0.43256(15) 0.0330(6) Uani 1 1 d . . . . .
H2A H 0.133239 0.468558 0.410794 0.040 Uiso 1 1 calc R U . . .
H2B H -0.020623 0.506997 0.393014 0.040 Uiso 1 1 calc R U . . .
N3 N 0.1266(2) 0.3896(3) -0.09777(15) 0.0257(5) Uani 1 1 d . . . . .
N4 N 0.0807(2) 0.2866(3) 0.16643(15) 0.0296(5) Uani 1 1 d . . . . .
H4A H 0.150210 0.306150 0.218968 0.036 Uiso 1 1 calc R U . . .
H4B H 0.001096 0.246427 0.169367 0.036 Uiso 1 1 calc R U . . .
O1 O 0.75387(16) 0.4594(3) 1.33321(11) 0.0262(4) Uani 1 1 d . . . . .
H1 H 0.683404 0.461665 1.351167 0.039 Uiso 1 1 calc R U . . .
O2 O 0.45429(15) 0.0029(2) 0.60723(11) 0.0206(4) Uani 1 1 d . . . . .
O3 O 0.66470(16) 0.5319(2) 0.56877(11) 0.0201(4) Uani 1 1 d . . . . .
H3A H 0.620005 0.515110 0.511220 0.030 Uiso 1 1 calc R U . . .
O4 O 0.27747(18) 0.3535(3) 0.35889(12) 0.0249(4) Uani 1 1 d . . . . .
H4C H 0.359(5) 0.399(7) 0.363(3) 0.073(13) Uiso 1 1 d . . . . .
H4D H 0.297(4) 0.250(6) 0.386(3) 0.067(13) Uiso 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 1.396(4) . ?
C1 C6 1.397(3) . ?
C1 O1 1.357(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(3) . ?
C4 C5 1.400(3) . ?
C4 C7 1.467(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.343(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.472(3) . ?
C9 C10 1.393(4) . ?
C9 C14 1.394(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.403(3) . ?
C11 C12 1.403(3) . ?
C11 O2 1.349(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(4) . ?
C13 C14 1.397(3) . ?
C13 O3 1.365(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.363(4) . ?
C15 N1 1.346(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.408(3) . ?
C17 C18 1.404(4) . ?
C17 N2 1.342(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.360(4) . ?
C19 H19 0.9500 . ?
C19 N1 1.348(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.374(4) . ?
C20 N3 1.341(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.403(3) . ?
C22 C23 1.403(3) . ?
C22 N4 1.360(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.370(4) . ?
C24 H24 0.9500 . ?
C24 N3 1.352(3) . ?
N1 H1A 0.8800 . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
O1 H1 0.8400 . ?
O3 H3A 0.8400 . ?
O4 H4C 0.89(5) . ?
O4 H4D 0.90(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
C2 C1 C6 119.1(2) . . ?
O1 C1 C2 122.8(2) . . ?
O1 C1 C6 118.2(2) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.7(2) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.0(2) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 117.2(2) . . ?
C3 C4 C7 119.8(2) . . ?
C5 C4 C7 123.0(2) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.6(2) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.4(2) . . ?
C5 C6 H6 119.8 . . ?
C4 C7 H7 117.2 . . ?
C8 C7 C4 125.6(2) . . ?
C8 C7 H7 117.2 . . ?
C7 C8 H8 116.4 . . ?
C7 C8 C9 127.2(2) . . ?
C9 C8 H8 116.4 . . ?
C10 C9 C8 122.2(2) . . ?
C10 C9 C14 120.0(2) . . ?
C14 C9 C8 117.9(2) . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.5(2) . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 119.0(2) . . ?
O2 C11 C10 120.4(2) . . ?
O2 C11 C12 120.6(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 120.6(2) . . ?
O3 C13 C12 121.5(2) . . ?
O3 C13 C14 117.9(2) . . ?
C9 C14 C13 119.6(2) . . ?
C9 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 H15 119.1 . . ?
N1 C15 H15 119.1 . . ?
N1 C15 C16 121.7(2) . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(2) . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 117.4(2) . . ?
N2 C17 C16 120.4(2) . . ?
N2 C17 C18 122.2(2) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.2 . . ?
N1 C19 C18 121.7(2) . . ?
N1 C19 H19 119.2 . . ?
C21 C20 H20 117.5 . . ?
N3 C20 H20 117.5 . . ?
N3 C20 C21 125.0(2) . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.1(2) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 C23 116.4(2) . . ?
N4 C22 C21 121.8(2) . . ?
N4 C22 C23 121.7(2) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(2) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 117.9 . . ?
N3 C24 C23 124.2(2) . . ?
N3 C24 H24 117.9 . . ?
C15 N1 C19 119.7(2) . . ?
C15 N1 H1A 120.1 . . ?
C19 N1 H1A 120.1 . . ?
C17 N2 H2A 120.0 . . ?
C17 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C20 N3 C24 115.3(2) . . ?
C22 N4 H4A 120.0 . . ?
C22 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C1 O1 H1 109.5 . . ?
C13 O3 H3A 109.5 . . ?
H4C O4 H4D 106(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -0.2(4) . . . . ?
C2 C1 C6 C5 1.0(4) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C2 C3 C4 C7 179.4(2) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C3 C4 C7 C8 174.4(2) . . . . ?
C4 C5 C6 C1 -0.2(4) . . . . ?
C4 C7 C8 C9 175.4(2) . . . . ?
C5 C4 C7 C8 -7.3(4) . . . . ?
C6 C1 C2 C3 -0.8(4) . . . . ?
C7 C4 C5 C6 -179.1(2) . . . . ?
C7 C8 C9 C10 -10.0(4) . . . . ?
C7 C8 C9 C14 170.7(2) . . . . ?
C8 C9 C10 C11 -179.2(2) . . . . ?
C8 C9 C14 C13 179.1(2) . . . . ?
C9 C10 C11 C12 0.9(3) . . . . ?
C9 C10 C11 O2 178.4(2) . . . . ?
C10 C9 C14 C13 -0.3(3) . . . . ?
C10 C11 C12 C13 -1.7(3) . . . . ?
C11 C12 C13 C14 1.5(3) . . . . ?
C11 C12 C13 O3 -179.86(19) . . . . ?
C12 C13 C14 C9 -0.5(3) . . . . ?
C14 C9 C10 C11 0.1(3) . . . . ?
C15 C16 C17 C18 -0.6(4) . . . . ?
C15 C16 C17 N2 178.7(3) . . . . ?
C16 C15 N1 C19 1.1(5) . . . . ?
C16 C17 C18 C19 0.7(4) . . . . ?
C17 C18 C19 N1 0.2(5) . . . . ?
C18 C19 N1 C15 -1.1(5) . . . . ?
C20 C21 C22 C23 2.3(4) . . . . ?
C20 C21 C22 N4 -178.9(3) . . . . ?
C21 C20 N3 C24 -1.4(4) . . . . ?
C21 C22 C23 C24 -2.8(4) . . . . ?
C22 C23 C24 N3 1.3(4) . . . . ?
C23 C24 N3 C20 0.8(4) . . . . ?
N1 C15 C16 C17 -0.3(5) . . . . ?
N2 C17 C18 C19 -178.6(3) . . . . ?
N3 C20 C21 C22 -0.2(4) . . . . ?
N4 C22 C23 C24 178.4(3) . . . . ?
O1 C1 C2 C3 179.2(2) . . . . ?
O1 C1 C6 C5 -179.0(2) . . . . ?
O2 C11 C12 C13 -179.2(2) . . . . ?
O3 C13 C14 C9 -179.18(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.573
_oxdiff_exptl_absorpt_empirical_full_min 0.565
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.3(2)
2 -0.3(2)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RSV_4AP_Phase_I
_database_code_depnum_ccdc_archive 'CCDC 2473745'
loop_
_audit_author_name
_audit_author_address
'Gary C. George III'
;University of Missouri
United States of America
;
_audit_update_record             
;
2025-07-18 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2025-02-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C14 H12 O3, C14 H11 O3, C5 H6.72 N2, C5 H6.28 N2'
_chemical_formula_sum            'C38 H36 N4 O6'
_chemical_formula_weight         644.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N'
_chemical_oxdiff_usercomment     RSV+4-AP-2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2376(5)
_cell_length_b                   12.0637(5)
_cell_length_c                   14.1752(6)
_cell_angle_alpha                77.506(4)
_cell_angle_beta                 70.733(4)
_cell_angle_gamma                85.063(4)
_cell_volume                     1613.29(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17607
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.5980
_cell_measurement_theta_min      3.7200
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.930
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.126a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             680
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 1 9 0.0386
-2 7 1 0.0380
-2 7 -1 0.0427
3 -5 -4 0.0364
0 3 -7 0.0456
4 -4 -4 0.0345
3 -6 2 0.0382
0 -4 6 0.0410
-1 -6 4 0.0411
-6 -3 -3 0.0286
6 3 5 0.0291
-1 -8 -1 0.0303
-2 -7 -6 0.0391
5 5 1 0.0271
6 3 3 0.0239
-6 2 -1 0.0293
6 2 2 0.0190

_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.7373 0.7364 9.1104 -0.1871 -0.7789 0.5986
-1.7361 7.3442 1.3122 0.0525 -0.6555 -0.7534
-2.0620 7.0832 -0.7946 0.0872 -0.4656 -0.8807
3.2214 -5.3122 -3.9746 -0.3595 0.8660 0.3475
0.0060 3.4985 -6.8264 -0.1735 0.4201 -0.8907
4.2599 -3.8456 -3.5762 -0.5527 0.8031 0.2228
3.3166 -6.2764 1.5782 -0.2889 0.4189 0.8609
-0.1737 -4.3040 6.0746 0.2146 -0.3132 0.9251
-0.6700 -5.7961 4.1334 0.3127 -0.0756 0.9468
-6.2728 -3.1470 -2.7984 0.9937 0.0786 0.0803
6.1999 2.9089 5.1284 -0.9523 -0.2826 0.1150
-1.1631 -7.7483 -1.2665 0.3892 0.5068 0.7692
-1.8903 -6.6884 -6.3518 0.4141 0.8687 0.2718
5.1163 4.9424 0.8294 -0.8956 -0.0712 -0.4392
6.3073 3.0477 2.8863 -0.9949 -0.0788 -0.0623
-6.0619 2.4858 -1.2302 0.8112 -0.3862 -0.4391
6.4828 1.6289 1.6357 -0.9915 0.1301 0.0089

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40587
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.851
_diffrn_reflns_theta_min         3.371
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  25.00   0.50    2.80    --  -47.78  69.00 161.00  184
  2  ω   -120.00 -28.00   0.50    2.80    --  -47.78 -69.00  29.00  184
  3  ω     28.00 121.00   0.50    2.80    --   47.78  69.00 161.00  186
  4  ω    -83.00 -13.00   0.50   11.20    --  -86.25  69.00 161.00  140
  5  ω     88.00 178.00   0.50   11.20    --  107.75  69.00 161.00  180
  6  ω     35.00  87.00   0.50   11.20    --  107.75 -69.00  29.00  104
  7  ω    -85.00 -13.00   0.50    2.80    --  -47.78 125.00-120.00  144
  8  ω   -120.00 -73.00   0.50    2.80    --  -47.78-125.00 -30.00   94
  9  ω   -120.00 -73.00   0.50    2.80    --  -47.78-125.00 150.00   94
 10  ω    -24.00  67.00   0.50    2.80    --   47.78 -69.00  29.00  182
 11  ω    -25.00  44.00   0.50    2.80    --   47.78 -37.00  60.00  138
 12  ω    -49.00 -14.00   0.50   11.20    --  -86.25  45.00   0.00   70
 13  ω   -159.00 -67.00   0.50   11.20    --  -86.25 -69.00  29.00  184
 14  ω     91.00 178.00   0.50   11.20    --  107.75  61.00-120.00  174
 15  ω     35.00 106.00   0.50   11.20    --  107.75 -94.00-150.00  142
 16  ω     95.00 178.00   0.50   11.20    --  107.75  30.00 120.00  166
 17  ω     95.00 178.00   0.50   11.20    --  107.75 125.00   0.00  166
 18  ω     35.00 106.00   0.50   11.20    --  107.75 -94.00  90.00  142
 19  ω     95.00 178.00   0.50   11.20    --  107.75  45.00 150.00  166
 20  ω     35.00 106.00   0.50   11.20    --  107.75 -94.00   0.00  142
 21  ω     95.00 178.00   0.50   11.20    --  107.75  45.00  90.00  166
 22  ω     35.00 106.00   0.50   11.20    --  107.75 -94.00  30.00  142
 23  ω     94.00 178.00   0.50   11.20    --  107.75  15.00 -30.00  168
 24  ω     85.00 178.00   0.50   11.20    --  107.75  77.00-180.00  186
 25  ω     35.00 106.00   0.50   11.20    --  107.75 -94.00 120.00  142
 26  ω     95.00 178.00   0.50   11.20    --  107.75  30.00 -90.00  166
 27  ω     35.00 106.00   0.50   11.20    --  107.75 -94.00 -30.00  142
 28  ω     35.00 106.00   0.50   11.20    --  107.75 -94.00 150.00  142
 29  ω     35.00  73.00   0.50   11.20    --  107.75 -61.00  60.00   76
 30  ω     35.00 106.00   0.50   11.20    --  107.75 -94.00  60.00  142
 31  ω     35.00  73.00   0.50   11.20    --  107.75 -61.00 -60.00   76
 32  ω     35.00 106.00   0.50   11.20    --  107.75 -94.00-120.00  142
 33  ω     35.00 106.00   0.50   11.20    --  107.75 -94.00-180.00  142
 34  ω     35.00  73.00   0.50   11.20    --  107.75 -61.00 -30.00   76
 35  ω     35.00 106.00   0.50   11.20    --  107.75 -94.00 -90.00  142
 36  ω     35.00 106.00   0.50   11.20    --  107.75 -94.00 -60.00  142
 37  ω     35.00 107.00   0.50   11.20    --  107.75 -77.00-120.00  144
 38  ω     35.00  73.00   0.50   11.20    --  107.75 -61.00   0.00   76
 39  ω     35.00  73.00   0.50   11.20    --  107.75 -61.00-180.00   76
 40  ω     25.00 121.00   0.50    2.80    --   47.78  77.00 -90.00  192
 41  ω     33.00 120.00   0.50    2.80    --   47.78  57.00   0.00  174
 42  ω     25.00 121.00   0.50    2.80    --   47.78  77.00-150.00  192
 43  ω     33.00 120.00   0.50    2.80    --   47.78  57.00 120.00  174
 44  ω     25.00 121.00   0.50    2.80    --   47.78  77.00   0.00  192
 45  ω     35.00 121.00   0.50    2.80    --   47.78  37.00 -90.00  172
 46  ω     25.00 121.00   0.50    2.80    --   47.78  77.00  90.00  192
 47  ω     35.00 123.00   0.50    2.80    --   47.78  19.00  60.00  176
 48  ω     25.00  77.00   0.50    2.80    --   47.78  77.00-180.00  104
 49  ω     25.00 121.00   0.50    2.80    --   47.78  77.00  60.00  192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1480330000
_diffrn_orient_matrix_UB_12      -0.0296521000
_diffrn_orient_matrix_UB_13      0.0100874000
_diffrn_orient_matrix_UB_21      0.0580844000
_diffrn_orient_matrix_UB_22      -0.0591256000
_diffrn_orient_matrix_UB_23      -0.0917919000
_diffrn_orient_matrix_UB_31      0.0114064000
_diffrn_orient_matrix_UB_32      -0.1128618000
_diffrn_orient_matrix_UB_33      0.0726520000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5581
_reflns_number_total             6739
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.126a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.59a 64-bit (release 16-06-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.126a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.0013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0490P)²+0.5650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1060
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Sof(H3B)=1-FVAR(1)
 Sof(H1A)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C12(H12), C14(H14),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C26(H26),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35),
 C37(H37), C38(H38), N1(H1A), N3(H3B)
3.b X=CH2 refined with riding coordinates:
 N2(H2B,H2C)
3.c Idealised tetrahedral OH refined as rotating group:
 O2(H2A), O3(H3A), O5(H5A), O6(H6A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.81410(15) 0.42853(11) 0.60822(11) 0.0223(3) Uani 1 1 d . . . . .
C2 C 0.77948(15) 0.34144(11) 0.57173(11) 0.0236(3) Uani 1 1 d . . . . .
H2 H 0.754893 0.357621 0.511077 0.028 Uiso 1 1 calc R U . . .
C3 C 0.78099(15) 0.23070(11) 0.62427(11) 0.0228(3) Uani 1 1 d . . . . .
H3 H 0.756645 0.171554 0.598828 0.027 Uiso 1 1 calc R U . . .
C4 C 0.81702(14) 0.20291(11) 0.71333(10) 0.0206(3) Uani 1 1 d . . . . .
C5 C 0.85447(17) 0.29190(12) 0.74790(12) 0.0275(3) Uani 1 1 d . . . . .
H5 H 0.880866 0.275775 0.807789 0.033 Uiso 1 1 calc R U . . .
C6 C 0.85350(17) 0.40284(12) 0.69599(12) 0.0295(3) Uani 1 1 d . . . . .
H6 H 0.879853 0.462115 0.720213 0.035 Uiso 1 1 calc R U . . .
C7 C 0.81689(14) 0.08326(11) 0.76363(11) 0.0213(3) Uani 1 1 d . . . . .
H7 H 0.791427 0.030500 0.732032 0.026 Uiso 1 1 calc R U . . .
C8 C 0.84835(15) 0.03941(11) 0.84873(11) 0.0232(3) Uani 1 1 d . . . . .
H8 H 0.867943 0.091146 0.883995 0.028 Uiso 1 1 calc R U . . .
C9 C 0.85503(14) -0.08237(11) 0.89204(10) 0.0210(3) Uani 1 1 d . . . . .
C10 C 0.84427(14) -0.16640(11) 0.84020(11) 0.0213(3) Uani 1 1 d . . . . .
H10 H 0.829335 -0.145276 0.775956 0.026 Uiso 1 1 calc R U . . .
C11 C 0.85544(13) -0.27995(11) 0.88284(10) 0.0194(3) Uani 1 1 d . . . . .
C12 C 0.87986(14) -0.31259(11) 0.97627(10) 0.0203(3) Uani 1 1 d . . . . .
H12 H 0.889997 -0.390638 1.004112 0.024 Uiso 1 1 calc R U . . .
C13 C 0.88918(14) -0.22980(11) 1.02804(10) 0.0200(3) Uani 1 1 d . . . . .
C14 C 0.87687(14) -0.11514(11) 0.98676(11) 0.0213(3) Uani 1 1 d . . . . .
H14 H 0.883279 -0.059125 1.022874 0.026 Uiso 1 1 calc R U . . .
C15 C 0.76826(14) -0.21805(10) 0.62719(10) 0.0194(3) Uani 1 1 d . . . . .
C16 C 0.88508(14) -0.18813(11) 0.54194(11) 0.0233(3) Uani 1 1 d . . . . .
H16 H 0.960544 -0.240410 0.528188 0.028 Uiso 1 1 calc R U . . .
C17 C 0.89219(14) -0.08328(11) 0.47730(11) 0.0228(3) Uani 1 1 d . . . . .
H17 H 0.973336 -0.064518 0.420447 0.027 Uiso 1 1 calc R U . . .
C18 C 0.78283(14) -0.00421(11) 0.49361(10) 0.0199(3) Uani 1 1 d . . . . .
C19 C 0.66815(14) -0.03296(11) 0.58108(11) 0.0210(3) Uani 1 1 d . . . . .
H19 H 0.593394 0.019889 0.595208 0.025 Uiso 1 1 calc R U . . .
C20 C 0.66114(15) -0.13650(11) 0.64741(10) 0.0210(3) Uani 1 1 d . . . . .
H20 H 0.583232 -0.152762 0.707244 0.025 Uiso 1 1 calc R U . . .
C21 C 0.79200(14) 0.10362(11) 0.42061(10) 0.0211(3) Uani 1 1 d . . . . .
H21 H 0.880373 0.124034 0.372531 0.025 Uiso 1 1 calc R U . . .
C22 C 0.68639(15) 0.17586(11) 0.41590(11) 0.0224(3) Uani 1 1 d . . . . .
H22 H 0.598278 0.155181 0.464251 0.027 Uiso 1 1 calc R U . . .
C23 C 0.69387(14) 0.28375(11) 0.34324(10) 0.0205(3) Uani 1 1 d . . . . .
C24 C 0.81765(14) 0.34203(11) 0.29003(10) 0.0203(3) Uani 1 1 d . . . . .
H24 H 0.901436 0.314126 0.302285 0.024 Uiso 1 1 calc R U . . .
C25 C 0.81612(14) 0.44105(11) 0.21920(10) 0.0192(3) Uani 1 1 d . . . . .
C26 C 0.69574(14) 0.48155(11) 0.19718(10) 0.0205(3) Uani 1 1 d . . . . .
H26 H 0.697161 0.548103 0.146755 0.025 Uiso 1 1 calc R U . . .
C27 C 0.57388(14) 0.42320(11) 0.25001(11) 0.0212(3) Uani 1 1 d . . . . .
C28 C 0.57129(14) 0.32791(11) 0.32578(11) 0.0216(3) Uani 1 1 d . . . . .
H28 H 0.485783 0.292574 0.365944 0.026 Uiso 1 1 calc R U . . .
C29 C 0.43497(16) 0.18358(12) 0.77377(12) 0.0280(3) Uani 1 1 d . . . . .
H29 H 0.483422 0.169200 0.822054 0.034 Uiso 1 1 calc R U . . .
C30 C 0.43977(15) 0.28922(12) 0.71424(12) 0.0269(3) Uani 1 1 d . . . . .
H30 H 0.491713 0.347155 0.720621 0.032 Uiso 1 1 calc R U . . .
C31 C 0.36685(16) 0.31188(12) 0.64294(11) 0.0263(3) Uani 1 1 d . . . . .
C32 C 0.29498(18) 0.22143(13) 0.63556(12) 0.0325(3) Uani 1 1 d . . . . .
H32 H 0.246346 0.232333 0.587521 0.039 Uiso 1 1 calc R U . . .
C33 C 0.29558(18) 0.11806(13) 0.69777(12) 0.0328(3) Uani 1 1 d . . . . .
H33 H 0.246327 0.057625 0.692547 0.039 Uiso 1 1 calc R U . . .
C34 C 0.25691(16) 0.82040(12) 0.90085(11) 0.0272(3) Uani 1 1 d . . . . .
H34 H 0.184804 0.847588 0.873023 0.033 Uiso 1 1 calc R U . . .
C35 C 0.24930(15) 0.71128(12) 0.95586(11) 0.0250(3) Uani 1 1 d . . . . .
H35 H 0.173254 0.665212 0.965872 0.030 Uiso 1 1 calc R U . . .
C36 C 0.35499(15) 0.66811(12) 0.99733(11) 0.0236(3) Uani 1 1 d . . . . .
C37 C 0.46312(16) 0.74191(13) 0.97955(12) 0.0290(3) Uani 1 1 d . . . . .
H37 H 0.537227 0.717249 1.005830 0.035 Uiso 1 1 calc R U . . .
C38 C 0.46099(16) 0.84967(13) 0.92408(12) 0.0306(3) Uani 1 1 d . . . . .
H38 H 0.535139 0.898156 0.913237 0.037 Uiso 1 1 calc R U . . .
N1 N 0.36383(14) 0.09914(10) 0.76628(10) 0.0288(3) Uani 1 1 d . . . . .
H1A H 0.361903 0.031818 0.805989 0.035 Uiso 0.72(3) 1 calc R U P A 1
N2 N 0.36714(15) 0.41477(11) 0.58295(10) 0.0325(3) Uani 1 1 d . . . . .
H2B H 0.322046 0.426193 0.538416 0.039 Uiso 1 1 calc R U . . .
H2C H 0.412415 0.470713 0.588214 0.039 Uiso 1 1 calc R U . . .
N3 N 0.36033(14) 0.89119(10) 0.88394(10) 0.0287(3) Uani 1 1 d . . . . .
H3B H 0.362109 0.960953 0.848527 0.034 Uiso 0.28(3) 1 calc R U P A 2
N4 N 0.35338(14) 0.56006(11) 1.04960(10) 0.0286(3) Uani 1 1 d . . . . .
H4A H 0.277(2) 0.5146(17) 1.0693(16) 0.044(5) Uiso 1 1 d . . . . .
H4B H 0.417(2) 0.5406(17) 1.0852(16) 0.044(5) Uiso 1 1 d . . . . .
O1 O 0.80806(12) 0.53754(8) 0.55695(8) 0.0281(2) Uani 1 1 d . . . . .
H1 H 0.807(2) 0.5857(18) 0.6008(17) 0.052(6) Uiso 1 1 d . . . . .
O2 O 0.84620(10) -0.36579(7) 0.83577(7) 0.0216(2) Uani 1 1 d . . . . .
H2A H 0.817570 -0.339101 0.786177 0.032 Uiso 1 1 calc R U . . .
O3 O 0.91236(11) -0.25631(8) 1.12002(7) 0.0247(2) Uani 1 1 d . . . . .
H3A H 0.916671 -0.327207 1.138268 0.037 Uiso 1 1 calc R U . . .
O4 O 0.75893(10) -0.32219(7) 0.68693(7) 0.0217(2) Uani 1 1 d . . . . .
O5 O 0.93355(10) 0.50365(7) 0.16774(8) 0.0226(2) Uani 1 1 d . . . . .
H5A H 1.003323 0.463863 0.172796 0.034 Uiso 1 1 calc R U . . .
O6 O 0.45785(10) 0.46265(8) 0.22563(8) 0.0264(2) Uani 1 1 d . . . . .
H6A H 0.394301 0.415340 0.255411 0.040 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
C1 C2 1.385(2) . ?
C1 C6 1.396(2) . ?
C1 O1 1.3651(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.3832(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.3946(19) . ?
C4 C5 1.401(2) . ?
C4 C7 1.4651(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.3378(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.4697(18) . ?
C9 C10 1.4052(19) . ?
C9 C14 1.4008(19) . ?
C10 H10 0.9500 . ?
C10 C11 1.3840(18) . ?
C11 C12 1.3955(18) . ?
C11 O2 1.3725(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.3874(19) . ?
C13 C14 1.3928(19) . ?
C13 O3 1.3672(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(2) . ?
C15 C20 1.4077(18) . ?
C15 O4 1.3459(15) . ?
C16 H16 0.9500 . ?
C16 C17 1.3840(19) . ?
C17 H17 0.9500 . ?
C17 C18 1.3991(19) . ?
C18 C19 1.400(2) . ?
C18 C21 1.4651(18) . ?
C19 H19 0.9500 . ?
C19 C20 1.3827(19) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.3390(19) . ?
C22 H22 0.9500 . ?
C22 C23 1.4648(18) . ?
C23 C24 1.4008(19) . ?
C23 C28 1.3975(19) . ?
C24 H24 0.9500 . ?
C24 C25 1.3869(18) . ?
C25 C26 1.3926(19) . ?
C25 O5 1.3737(16) . ?
C26 H26 0.9500 . ?
C26 C27 1.3854(19) . ?
C27 C28 1.3885(19) . ?
C27 O6 1.3636(16) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.363(2) . ?
C29 N1 1.344(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.413(2) . ?
C31 C32 1.408(2) . ?
C31 N2 1.3438(19) . ?
C32 H32 0.9500 . ?
C32 C33 1.363(2) . ?
C33 H33 0.9500 . ?
C33 N1 1.345(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.371(2) . ?
C34 N3 1.344(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.4064(19) . ?
C36 C37 1.404(2) . ?
C36 N4 1.3513(19) . ?
C37 H37 0.9500 . ?
C37 C38 1.368(2) . ?
C38 H38 0.9500 . ?
C38 N3 1.346(2) . ?
N1 H1A 0.8800 . ?
N2 H2B 0.8800 . ?
N2 H2C 0.8800 . ?
N3 H3B 0.8800 . ?
N4 H4A 0.92(2) . ?
N4 H4B 0.93(2) . ?
O1 H1 0.94(2) . ?
O2 H2A 0.8400 . ?
O3 H3A 0.8400 . ?
O5 H5A 0.8400 . ?
O6 H6A 0.8400 . ?

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 119.44(12) . . ?
O1 C1 C2 118.60(12) . . ?
O1 C1 C6 121.96(13) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.49(13) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.24(13) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 117.44(12) . . ?
C3 C4 C7 118.60(12) . . ?
C5 C4 C7 123.95(13) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.83(13) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.53(13) . . ?
C5 C6 H6 119.7 . . ?
C4 C7 H7 116.1 . . ?
C8 C7 C4 127.76(13) . . ?
C8 C7 H7 116.1 . . ?
C7 C8 H8 117.4 . . ?
C7 C8 C9 125.25(13) . . ?
C9 C8 H8 117.4 . . ?
C10 C9 C8 122.13(12) . . ?
C14 C9 C8 118.63(12) . . ?
C14 C9 C10 119.22(12) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 119.94(13) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 120.87(13) . . ?
O2 C11 C10 122.62(12) . . ?
O2 C11 C12 116.51(11) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.27(12) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C14 120.64(12) . . ?
O3 C13 C12 122.07(12) . . ?
O3 C13 C14 117.28(12) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 120.05(13) . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C20 117.89(12) . . ?
O4 C15 C16 120.57(12) . . ?
O4 C15 C20 121.54(12) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.80(12) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.64(13) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C19 117.30(12) . . ?
C17 C18 C21 119.84(13) . . ?
C19 C18 C21 122.86(12) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.54(12) . . ?
C20 C19 H19 119.2 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.68(13) . . ?
C19 C20 H20 119.7 . . ?
C18 C21 H21 117.2 . . ?
C22 C21 C18 125.55(13) . . ?
C22 C21 H21 117.2 . . ?
C21 C22 H22 116.9 . . ?
C21 C22 C23 126.17(13) . . ?
C23 C22 H22 116.9 . . ?
C24 C23 C22 122.98(12) . . ?
C28 C23 C22 117.56(12) . . ?
C28 C23 C24 119.45(12) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 119.04(12) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 C26 121.61(12) . . ?
O5 C25 C24 121.35(12) . . ?
O5 C25 C26 117.04(11) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 C25 118.91(12) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 C28 120.39(12) . . ?
O6 C27 C26 118.02(12) . . ?
O6 C27 C28 121.59(12) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 C23 120.31(13) . . ?
C27 C28 H28 119.8 . . ?
C30 C29 H29 119.0 . . ?
N1 C29 H29 119.0 . . ?
N1 C29 C30 122.03(14) . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.45(14) . . ?
C31 C30 H30 120.3 . . ?
C32 C31 C30 117.32(13) . . ?
N2 C31 C30 121.90(14) . . ?
N2 C31 C32 120.76(14) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.60(15) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.0 . . ?
N1 C33 C32 121.95(15) . . ?
N1 C33 H33 119.0 . . ?
C35 C34 H34 118.0 . . ?
N3 C34 H34 118.0 . . ?
N3 C34 C35 123.90(14) . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.47(14) . . ?
C36 C35 H35 120.3 . . ?
C37 C36 C35 116.66(13) . . ?
N4 C36 C35 121.32(14) . . ?
N4 C36 C37 122.00(13) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 C36 119.50(14) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 H38 118.0 . . ?
N3 C38 C37 124.04(15) . . ?
N3 C38 H38 118.0 . . ?
C29 N1 C33 119.63(13) . . ?
C29 N1 H1A 120.2 . . ?
C33 N1 H1A 120.2 . . ?
C31 N2 H2B 120.0 . . ?
C31 N2 H2C 120.0 . . ?
H2B N2 H2C 120.0 . . ?
C34 N3 C38 116.43(13) . . ?
C34 N3 H3B 121.8 . . ?
C38 N3 H3B 121.8 . . ?
C36 N4 H4A 122.2(12) . . ?
C36 N4 H4B 117.0(13) . . ?
H4A N4 H4B 117.4(18) . . ?
C1 O1 H1 107.5(13) . . ?
C11 O2 H2A 109.5 . . ?
C13 O3 H3A 109.5 . . ?
C25 O5 H5A 109.5 . . ?
C27 O6 H6A 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
C1 C2 C3 C4 -0.3(2) . . . . ?
C2 C1 C6 C5 -1.8(2) . . . . ?
C2 C3 C4 C5 -1.0(2) . . . . ?
C2 C3 C4 C7 -179.52(13) . . . . ?
C3 C4 C5 C6 0.9(2) . . . . ?
C3 C4 C7 C8 179.80(14) . . . . ?
C4 C5 C6 C1 0.5(2) . . . . ?
C4 C7 C8 C9 -175.82(14) . . . . ?
C5 C4 C7 C8 1.4(2) . . . . ?
C6 C1 C2 C3 1.7(2) . . . . ?
C7 C4 C5 C6 179.35(14) . . . . ?
C7 C8 C9 C10 7.7(2) . . . . ?
C7 C8 C9 C14 -174.17(14) . . . . ?
C8 C9 C10 C11 178.02(13) . . . . ?
C8 C9 C14 C13 -177.47(13) . . . . ?
C9 C10 C11 C12 -1.2(2) . . . . ?
C9 C10 C11 O2 -179.82(12) . . . . ?
C10 C9 C14 C13 0.7(2) . . . . ?
C10 C11 C12 C13 1.8(2) . . . . ?
C11 C12 C13 C14 -1.1(2) . . . . ?
C11 C12 C13 O3 179.72(12) . . . . ?
C12 C13 C14 C9 -0.1(2) . . . . ?
C14 C9 C10 C11 -0.1(2) . . . . ?
C15 C16 C17 C18 -1.0(2) . . . . ?
C16 C15 C20 C19 4.1(2) . . . . ?
C16 C17 C18 C19 3.2(2) . . . . ?
C16 C17 C18 C21 -177.09(13) . . . . ?
C17 C18 C19 C20 -1.7(2) . . . . ?
C17 C18 C21 C22 166.11(14) . . . . ?
C18 C19 C20 C15 -1.9(2) . . . . ?
C18 C21 C22 C23 -179.83(13) . . . . ?
C19 C18 C21 C22 -14.2(2) . . . . ?
C20 C15 C16 C17 -2.7(2) . . . . ?
C21 C18 C19 C20 178.53(13) . . . . ?
C21 C22 C23 C24 -20.3(2) . . . . ?
C21 C22 C23 C28 158.33(14) . . . . ?
C22 C23 C24 C25 177.07(13) . . . . ?
C22 C23 C28 C27 -173.07(13) . . . . ?
C23 C24 C25 C26 -2.3(2) . . . . ?
C23 C24 C25 O5 177.56(12) . . . . ?
C24 C23 C28 C27 5.6(2) . . . . ?
C24 C25 C26 C27 2.2(2) . . . . ?
C25 C26 C27 C28 1.9(2) . . . . ?
C25 C26 C27 O6 -178.46(12) . . . . ?
C26 C27 C28 C23 -5.9(2) . . . . ?
C28 C23 C24 C25 -1.6(2) . . . . ?
C29 C30 C31 C32 -1.6(2) . . . . ?
C29 C30 C31 N2 179.45(14) . . . . ?
C30 C29 N1 C33 0.5(2) . . . . ?
C30 C31 C32 C33 1.5(2) . . . . ?
C31 C32 C33 N1 -0.4(3) . . . . ?
C32 C33 N1 C29 -0.6(2) . . . . ?
C34 C35 C36 C37 0.4(2) . . . . ?
C34 C35 C36 N4 -178.15(14) . . . . ?
C35 C34 N3 C38 0.3(2) . . . . ?
C35 C36 C37 C38 0.0(2) . . . . ?
C36 C37 C38 N3 -0.2(3) . . . . ?
C37 C38 N3 C34 0.1(2) . . . . ?
N1 C29 C30 C31 0.7(2) . . . . ?
N2 C31 C32 C33 -179.58(15) . . . . ?
N3 C34 C35 C36 -0.5(2) . . . . ?
N4 C36 C37 C38 178.49(15) . . . . ?
O1 C1 C2 C3 -178.10(13) . . . . ?
O1 C1 C6 C5 178.00(14) . . . . ?
O2 C11 C12 C13 -179.49(12) . . . . ?
O3 C13 C14 C9 179.09(12) . . . . ?
O4 C15 C16 C17 176.66(12) . . . . ?
O4 C15 C20 C19 -175.26(12) . . . . ?
O5 C25 C26 C27 -177.72(12) . . . . ?
O6 C27 C28 C23 174.55(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.686
_oxdiff_exptl_absorpt_empirical_full_min 0.658
