# Supplementary Information (SI) for CrystEngComm.
# 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_D4PNDI_2FAH
_database_code_depnum_ccdc_archive 'CCDC 2538522'
loop_
_audit_author_name
_audit_author_address
'Adnan Ishaq'
;University of Birmingham
United Kingdom
;
_audit_update_record             
;
2026-05-26 deposited with the CCDC.	2026-05-29 downloaded from the CCDC.
;
_audit_creation_date             2026-05-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7205)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H12 N4 O4, 2(C H2 O2)'
_chemical_formula_sum            'C26 H16 N4 O8'
_chemical_formula_weight         512.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   14.2430(3)
_cell_length_b                   6.13440(10)
_cell_length_c                   26.1910(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.941(2)
_cell_angle_gamma                90
_cell_volume                     2220.96(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5975
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.0690
_cell_measurement_theta_min      3.4730
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.805
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.144a (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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1056
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 0 0 0.0417
-9 0 0 0.0211
1 -4 0 0.0766
0 4 0 0.1488
6 0 -15 0.0268
-6 0 16 0.0285
3 0 -17 0.0128
3 0 14 0.0374
0 0 -16 0.0065

_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.07
_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
8.9979 -0.0461 -0.1928 0.0224 0.9469 0.3207
-8.9976 -0.0638 0.1946 -0.0227 -0.9554 -0.2944
0.6236 -3.9726 0.0512 -0.0092 -0.2419 0.9703
0.4964 3.9767 -0.0754 0.0120 0.3605 -0.9327
5.7251 0.0152 -15.4860 0.9157 0.3813 0.1273
-5.5578 -0.2921 15.5872 -0.9219 -0.3836 -0.0550
2.9694 0.1637 -16.9225 0.9968 0.0798 -0.0094
2.9756 -0.1723 14.2875 -0.8348 0.5108 0.2053
-0.1406 0.3158 -16.3820 0.9615 -0.2300 -0.1507

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            11624
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.369
_diffrn_reflns_theta_min         3.477
_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 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     44.00 111.00   0.50    0.40    --  113.25-125.00  60.00  134
  2  ω     44.00 111.00   0.50    0.40    --  113.25-125.00   0.00  134
  3  ω     44.00 111.00   0.50    0.40    --  113.25-125.00   0.00  134
  4  ω     44.00 111.00   0.50    0.40    --  113.25-125.00 -30.00  134
  5  ω     49.00 105.00   0.50    0.40    --  113.25 -95.00 -90.00  112
  6  ω     44.00 111.00   0.50    0.40    --  113.25-125.00-180.00  134
  7  ω    -26.00  29.00   0.50    0.10    --   48.16 -24.00   6.00  110
  8  ω     57.00  83.00   0.50    0.40    --  113.25 -77.00  60.00   52
  9  ω     42.00  97.00   0.50    0.40    --  113.25 -77.00  30.00  110
 10  ω     42.00  97.00   0.50    0.40    --  113.25 -77.00 -30.00  110
 11  ω     44.00  94.00   0.50    0.40    --  113.25 -77.00-150.00  100
 12  ω    101.00 178.00   0.50    0.40    --  113.25  45.00-180.00  154
 13  ω    145.00 174.00   0.50    0.40    --  113.25  45.00-180.00   58
 14  ω    103.00 129.00   0.50    0.40    --  113.25  15.00 120.00   52
 15  ω    101.00 178.00   0.50    0.40    --  113.25  24.00 171.00  154
 16  ω    101.00 178.00   0.50    0.40    --  113.25  24.00 171.00  154
 17  ω    100.00 178.00   0.50    0.40    --  113.25  15.00 120.00  156
 18  ω    100.00 176.00   0.50    0.40    --  113.25  15.00  90.00  152
 19  ω     36.00 122.00   0.50    0.10    --   48.16  24.00 171.00  172
 20  ω    -34.00  27.00   0.50    0.10    --  -48.16  19.00 -60.00  122
 21  ω    -85.00 -22.00   0.50    0.40    --  -91.75 125.00-120.00  126
 22  ω    -37.00  26.00   0.50    0.10    --  -48.16  24.00 171.00  126
 23  ω    -55.00 -20.00   0.50    0.40    --  -91.75  45.00 150.00   70
 24  ω   -120.00 -94.00   0.50    0.10    --  -48.16 -57.00  30.00   52
 25  ω   -120.00 -94.00   0.50    0.10    --  -48.16 -57.00   0.00   52
 26  ω   -122.00 -36.00   0.50    0.10    --  -48.16 -24.00   6.00  172
 27  ω   -166.00 -78.00   0.50    0.40    --  -91.75 -24.00   6.00  176
;
_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      0.0012426000
_diffrn_orient_matrix_UB_12      0.0017514000
_diffrn_orient_matrix_UB_13      -0.0586669000
_diffrn_orient_matrix_UB_21      0.1059489000
_diffrn_orient_matrix_UB_22      0.0777126000
_diffrn_orient_matrix_UB_23      0.0146256000
_diffrn_orient_matrix_UB_31      0.0345095000
_diffrn_orient_matrix_UB_32      -0.2387628000
_diffrn_orient_matrix_UB_33      0.0043010000
_diffrn_oxdiff_digest_hkl        
;
4377c1a5d7849e1dd17a15198f17a799dd0d88
;
_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                2040
_reflns_number_total             2357
_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 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.144a (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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2357
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.069
_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)+(0.0877P)²+0.9209P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1379
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C101(H101)
;
_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 0.40265(10) 0.2961(2) 0.31118(6) 0.0198(3) Uani 1 1 d . . . . .
C2 C 0.36069(11) 0.0959(2) 0.29495(6) 0.0224(3) Uani 1 1 d . . . . .
H2 H 0.346960 -0.005904 0.319507 0.027 Uiso 1 1 calc R U . . .
C3 C 0.33949(11) 0.0496(3) 0.24151(6) 0.0234(3) Uani 1 1 d . . . . .
H3 H 0.311045 -0.087327 0.229933 0.028 Uiso 1 1 calc R U . . .
C4 C 0.39620(11) 0.3823(3) 0.22190(6) 0.0259(3) Uani 1 1 d . . . . .
H4 H 0.407738 0.482566 0.196441 0.031 Uiso 1 1 calc R U . . .
C5 C 0.42047(11) 0.4429(3) 0.27447(6) 0.0232(3) Uani 1 1 d . . . . .
H5 H 0.448523 0.581212 0.284994 0.028 Uiso 1 1 calc R U . . .
C6 C 0.49734(10) 0.2164(2) 0.39983(6) 0.0204(3) Uani 1 1 d . . . . .
C7 C 0.48556(10) 0.4692(2) 0.47325(5) 0.0185(3) Uani 1 1 d . . . . .
C8 C 0.41606(10) 0.5974(2) 0.43809(6) 0.0193(3) Uani 1 1 d . . . . .
C9 C 0.38557(11) 0.5370(2) 0.38198(6) 0.0195(3) Uani 1 1 d . . . . .
C10 C 0.47374(10) 0.7178(2) 0.54414(6) 0.0199(3) Uani 1 1 d . . . . .
C11 C 0.40498(11) 0.8387(2) 0.50932(6) 0.0219(3) Uani 1 1 d . . . . .
H11 H 0.377036 0.962959 0.521495 0.026 Uiso 1 1 calc R U . . .
C12 C 0.37609(11) 0.7789(2) 0.45596(6) 0.0216(3) Uani 1 1 d . . . . .
H12 H 0.329105 0.863367 0.432207 0.026 Uiso 1 1 calc R U . . .
N1 N 0.35711(9) 0.1881(2) 0.20554(5) 0.0253(3) Uani 1 1 d . . . . .
N2 N 0.42863(9) 0.3508(2) 0.36623(5) 0.0196(3) Uani 1 1 d . . . . .
O1 O 0.53006(8) 0.05772(19) 0.38271(4) 0.0271(3) Uani 1 1 d . . . . .
O2 O 0.32606(8) 0.64114(17) 0.35020(4) 0.0231(3) Uani 1 1 d . . . . .
C101 C 0.30597(12) 0.1628(3) 0.06970(6) 0.0253(3) Uani 1 1 d . . . . .
H101 H 0.318642 0.137397 0.036206 0.030 Uiso 1 1 calc R U . . .
O101 O 0.36518(8) 0.07216(19) 0.10998(4) 0.0274(3) Uani 1 1 d . . . . .
H10A H 0.353(2) 0.114(5) 0.1434(12) 0.069(9) Uiso 1 1 d . . . . .
O102 O 0.23698(9) 0.2753(2) 0.07048(5) 0.0309(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.387(2) . ?
C1 C5 1.385(2) . ?
C1 N2 1.4390(18) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(2) . ?
C3 H3 0.9500 . ?
C3 N1 1.336(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(2) . ?
C4 N1 1.341(2) . ?
C5 H5 0.9500 . ?
C6 C10 1.481(2) 5_666 ?
C6 N2 1.4132(19) . ?
C6 O1 1.2111(19) . ?
C7 C7 1.413(3) 5_666 ?
C7 C8 1.417(2) . ?
C7 C10 1.409(2) 5_666 ?
C8 C9 1.476(2) . ?
C8 C12 1.383(2) . ?
C9 N2 1.4043(19) . ?
C9 O2 1.2165(19) . ?
C10 C11 1.382(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.407(2) . ?
C12 H12 0.9500 . ?
C101 H101 0.9500 . ?
C101 O101 1.306(2) . ?
C101 O102 1.205(2) . ?
O101 H10A 0.97(3) . ?

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 N2 120.10(13) . . ?
C5 C1 C2 120.03(14) . . ?
C5 C1 N2 119.87(13) . . ?
C1 C2 H2 121.2 . . ?
C1 C2 C3 117.59(14) . . ?
C3 C2 H2 121.2 . . ?
C2 C3 H3 118.4 . . ?
N1 C3 C2 123.27(14) . . ?
N1 C3 H3 118.4 . . ?
C5 C4 H4 118.7 . . ?
N1 C4 H4 118.7 . . ?
N1 C4 C5 122.69(15) . . ?
C1 C5 C4 118.14(14) . . ?
C1 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
N2 C6 C10 116.33(13) . 5_666 ?
O1 C6 C10 123.08(13) . 5_666 ?
O1 C6 N2 120.59(13) . . ?
C7 C7 C8 119.14(16) 5_666 . ?
C10 C7 C7 119.61(17) 5_666 5_666 ?
C10 C7 C8 121.26(13) 5_666 . ?
C7 C8 C9 119.99(13) . . ?
C12 C8 C7 120.47(13) . . ?
C12 C8 C9 119.54(13) . . ?
N2 C9 C8 116.89(12) . . ?
O2 C9 C8 122.60(13) . . ?
O2 C9 N2 120.52(13) . . ?
C7 C10 C6 120.27(13) 5_666 5_666 ?
C11 C10 C6 119.41(13) . 5_666 ?
C11 C10 C7 120.30(14) . 5_666 ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.45(13) . . ?
C12 C11 H11 119.8 . . ?
C8 C12 C11 120.02(13) . . ?
C8 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C3 N1 C4 118.27(13) . . ?
C6 N2 C1 117.40(12) . . ?
C9 N2 C1 117.32(12) . . ?
C9 N2 C6 125.26(12) . . ?
O101 C101 H101 116.5 . . ?
O102 C101 H101 116.5 . . ?
O102 C101 O101 126.92(15) . . ?
C101 O101 H10A 113.4(19) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O101 H10A N1 0.97(3) 1.68(3) 2.6310(17) 168(3) . yes

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 N1 -0.3(2) . . . . ?
C2 C1 C5 C4 -0.7(2) . . . . ?
C2 C1 N2 C6 60.87(18) . . . . ?
C2 C1 N2 C9 -120.79(15) . . . . ?
C2 C3 N1 C4 -0.8(2) . . . . ?
C5 C1 C2 C3 1.0(2) . . . . ?
C5 C1 N2 C6 -118.51(15) . . . . ?
C5 C1 N2 C9 59.82(18) . . . . ?
C5 C4 N1 C3 1.2(2) . . . . ?
C6 C10 C11 C12 -179.77(13) 5_666 . . . ?
C7 C7 C8 C9 179.45(15) 5_666 . . . ?
C7 C7 C8 C12 -0.8(2) 5_666 . . . ?
C7 C8 C9 N2 -0.1(2) . . . . ?
C7 C8 C9 O2 179.85(14) . . . . ?
C7 C8 C12 C11 0.5(2) . . . . ?
C7 C10 C11 C12 -1.2(2) 5_666 . . . ?
C8 C9 N2 C1 -177.29(12) . . . . ?
C8 C9 N2 C6 0.9(2) . . . . ?
C9 C8 C12 C11 -179.67(13) . . . . ?
C10 C6 N2 C1 177.22(12) 5_666 . . . ?
C10 C6 N2 C9 -1.0(2) 5_666 . . . ?
C10 C7 C8 C9 -0.5(2) 5_666 . . . ?
C10 C7 C8 C12 179.28(13) 5_666 . . . ?
C10 C11 C12 C8 0.4(2) . . . . ?
C12 C8 C9 N2 -179.92(13) . . . . ?
C12 C8 C9 O2 0.1(2) . . . . ?
N1 C4 C5 C1 -0.5(2) . . . . ?
N2 C1 C2 C3 -178.33(13) . . . . ?
N2 C1 C5 C4 178.70(13) . . . . ?
O1 C6 N2 C1 -2.4(2) . . . . ?
O1 C6 N2 C9 179.43(13) . . . . ?
O2 C9 N2 C1 2.7(2) . . . . ?
O2 C9 N2 C6 -179.08(13) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.769
_oxdiff_exptl_absorpt_empirical_full_min 0.706
####################################################################### 
# 
# 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_D2PNDI_3FAH
_database_code_depnum_ccdc_archive 'CCDC 2538311'
loop_
_audit_author_name
_audit_author_address
'Adnan Ishaq'
;University of Birmingham
United Kingdom
;
_audit_update_record             
;
2026-05-26 deposited with the CCDC.	2026-05-29 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT097_D2PNDI_3FAH         
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.39 eA-3  
RESPONSE: The crystal was severely affected by solvent loss. Despite being
mounted in person at the Diamond synchrotron from a microscope located in 
the hutch, some problems with the data were caused by loss of solvent 
during transfer from the microscope to the cryostream. This was the best
dataset and refinement that could be achieved.
;
# end Validation Reply Form

_audit_creation_date             2026-05-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2026.05.24 svn.rec792b02 for OlexSys, GUI svn.r7572)
;
_shelx_SHELXL_version_number     2019/3
_publ_section_references_publ_section_references 
;
Allan, D. R. et al. (2017) Crystals, 7(11), 336.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Evans, P. (2006) Acta Cryst. D62, 72-82.

Evans, P. R. and Murshudov, G. N. (2013) Acta Cryst. D69, 1204-1214.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.

Winn, M. D. et al. (2011) Acta Cryst. D67, 235-242.

Winter, G. (2010) J. Appl. Cryst. 43, 186-190.

Winter, G. et al. (2018) Acta Cryst. D74, 85-97.
;
_chemical_name_common            ?
_chemical_name_systematic        D2PNDI.3FAH
_chemical_formula_moiety         'C24 H12 N4 O4, 3(C H2 O2)'
_chemical_formula_sum            'C27 H18 N4 O10'
_chemical_formula_weight         558.45
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0028 0.0015 '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 0.0056 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0101 0.0057 '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           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   14.68460(10)
_cell_length_b                   16.15270(10)
_cell_length_c                   20.7724(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.2240(10)
_cell_angle_gamma                90
_cell_volume                     4923.42(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    30092
_cell_measurement_temperature    100
_cell_measurement_theta_max      34.64851841685071
_cell_measurement_theta_min      1.215835561082909
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_min  0.9810602678234522
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
CCP4 9.0.011: AIMLESS, version 0.8.2 : 14/06/24
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2304
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0872
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            99038
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         35.950
_diffrn_reflns_theta_min         1.222
_diffrn_ambient_temperature      100
_diffrn_detector                 'Photon counting pixel array'
_diffrn_detector_type            'Dectris PILATUS 2M'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   Synchrotron
_diffrn_source_details           'Allan et al. (2017)'
_diffrn_source_type              'Diamond Light Source Beamline I19-1'
_reflns_Friedel_coverage         0.870
_reflns_Friedel_fraction_full    0.954
_reflns_Friedel_fraction_max     0.802
_reflns_number_gt                33178
_reflns_number_total             43964
_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       
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 3.26.0-g1cfc9629c-release (Winter, G. et al., 2018)
pointless (Evans, P., 2006)
XIA2 3.25.0 (Winter, G., 2010)
;
_computing_data_collection       'GDA - generic data acquisition software'
_computing_data_reduction        
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 3.26.0-g1cfc9629c-release (Winter, G. et al., 2018)
pointless (Evans, P., 2006)
XIA2 3.25.0 (Winter, G., 2010)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.393
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.181
_refine_ls_abs_structure_details 
;
 Flack x determined using 12193 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.282
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1489
_refine_ls_number_reflns         43964
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.1132
_refine_ls_restrained_S_all      1.281
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3335
_refine_ls_wR_factor_ref         0.3408
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C16(H16), C17(H17),
 C21(H21), C22(H22), C23(H23), C24(H24), C102(H102), C103(H103), C104(H104),
 C105(H105), C111(H111), C112(H112), C116(H116), C117(H117), C121(H121),
 C122(H122), C123(H123), C124(H124), C202(H202), C203(H203), C204(H204),
 C205(H205), C211(H211), C212(H212), C216(H216), C217(H217), C221(H221),
 C222(H222), C223(H223), C224(H224), C302(H302), C303(H303), C304(H304),
 C305(H305), C311(H311), C312(H312), C316(H316), C317(H317), C321(H321),
 C322(H322), C323(H323), C324(H324), C401(H401), C402(H402), C403(H40B),
 C404(H404), C405(H40C), C406(H406), C407(H40D), C408(H408), C409(H40E),
 C410(H410), C411(H41A), C412(H412)
2.b Idealised tetrahedral OH refined as rotating group:
 O401(H40A), O403(H403), O405(H405), O407(H407), O409(H409), O411(H411),
 O413(H413), O415(H415), O417(H417), O419(H419), O421(H421), O423(H423)
;
_atom_sites_solution_hydrogens   geom
_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 0.1691(3) 0.2965(3) 0.0389(2) 0.0173(7) Uani 1 1 d . . . . .
C2 C 0.1244(3) 0.2520(3) -0.0087(3) 0.0238(8) Uani 1 1 d . . . . .
H2 H 0.155450 0.211311 -0.032586 0.029 Uiso 1 1 calc R U . . .
C3 C 0.0307(3) 0.2682(3) -0.0213(3) 0.0274(10) Uani 1 1 d . . . . .
H3 H -0.003276 0.237249 -0.052768 0.033 Uiso 1 1 calc R U . . .
C4 C -0.0103(3) 0.3298(3) 0.0131(3) 0.0275(10) Uani 1 1 d . . . . .
H4 H -0.072724 0.342965 0.004918 0.033 Uiso 1 1 calc R U . . .
C5 C 0.0408(3) 0.3722(3) 0.0595(3) 0.0246(9) Uani 1 1 d . . . . .
H5 H 0.011942 0.413681 0.083872 0.029 Uiso 1 1 calc R U . . .
C6 C 0.3245(3) 0.3176(3) 0.0092(2) 0.0175(7) Uani 1 1 d . . . . .
C7 C 0.4238(3) 0.3031(3) 0.0219(2) 0.0149(6) Uani 1 1 d . . . . .
C8 C 0.4509(3) 0.2569(2) 0.0775(2) 0.0148(6) Uani 1 1 d . . . . .
C9 C 0.3892(3) 0.2237(3) 0.1191(2) 0.0154(6) Uani 1 1 d . . . . .
C10 C 0.2889(3) 0.2344(3) 0.1062(2) 0.0169(7) Uani 1 1 d . . . . .
C11 C 0.4855(3) 0.3343(3) -0.0191(2) 0.0196(7) Uani 1 1 d . . . . .
H11 H 0.464666 0.364662 -0.056006 0.024 Uiso 1 1 calc R U . . .
C12 C 0.5796(3) 0.3221(3) -0.0075(2) 0.0190(7) Uani 1 1 d . . . . .
H12 H 0.622253 0.342217 -0.036954 0.023 Uiso 1 1 calc R U . . .
C13 C 0.6092(3) 0.2797(3) 0.0482(2) 0.0162(7) Uani 1 1 d . . . . .
C14 C 0.5469(3) 0.2467(2) 0.0903(2) 0.0140(6) Uani 1 1 d . . . . .
C15 C 0.5751(3) 0.2030(2) 0.1474(2) 0.0157(6) Uani 1 1 d . . . . .
C16 C 0.5137(3) 0.1699(3) 0.1872(2) 0.0193(7) Uani 1 1 d . . . . .
H16 H 0.534466 0.140148 0.224357 0.023 Uiso 1 1 calc R U . . .
C17 C 0.4182(3) 0.1794(3) 0.1737(2) 0.0190(7) Uani 1 1 d . . . . .
H17 H 0.375237 0.155852 0.201422 0.023 Uiso 1 1 calc R U . . .
C18 C 0.7088(3) 0.2707(3) 0.0620(2) 0.0188(7) Uani 1 1 d . . . . .
C19 C 0.6748(3) 0.1955(3) 0.1631(2) 0.0178(7) Uani 1 1 d . . . . .
C20 C 0.8301(3) 0.2242(3) 0.1371(2) 0.0189(7) Uani 1 1 d . . . . .
C21 C 0.8750(3) 0.1526(3) 0.1219(3) 0.0214(8) Uani 1 1 d . . . . .
H21 H 0.844417 0.109253 0.098945 0.026 Uiso 1 1 calc R U . . .
C22 C 0.9673(3) 0.1455(3) 0.1413(3) 0.0265(9) Uani 1 1 d . . . . .
H22 H 1.001266 0.097381 0.131380 0.032 Uiso 1 1 calc R U . . .
C23 C 1.0076(3) 0.2105(4) 0.1752(3) 0.0262(9) Uani 1 1 d . . . . .
H23 H 1.069411 0.206882 0.190233 0.031 Uiso 1 1 calc R U . . .
C24 C 0.9575(4) 0.2805(3) 0.1869(3) 0.0274(9) Uani 1 1 d . . . . .
H24 H 0.986659 0.326006 0.208102 0.033 Uiso 1 1 calc R U . . .
N1 N 0.1305(3) 0.3568(2) 0.0718(2) 0.0203(7) Uani 1 1 d . . . . .
N2 N 0.2657(2) 0.2833(2) 0.05231(19) 0.0163(6) Uani 1 1 d . . . . .
N3 N 0.7335(2) 0.2331(2) 0.12179(19) 0.0175(6) Uani 1 1 d . . . . .
N4 N 0.8678(3) 0.2870(3) 0.1693(2) 0.0219(7) Uani 1 1 d . . . . .
O1 O 0.2947(2) 0.3583(3) -0.03620(19) 0.0262(7) Uani 1 1 d . . . . .
O2 O 0.2321(2) 0.2051(3) 0.1399(2) 0.0256(7) Uani 1 1 d . . . . .
O3 O 0.7678(2) 0.2945(3) 0.0268(2) 0.0263(7) Uani 1 1 d . . . . .
O4 O 0.7042(2) 0.1580(2) 0.21108(18) 0.0233(6) Uani 1 1 d . . . . .
C101 C 1.0143(3) 0.5050(3) 0.3385(2) 0.0181(7) Uani 1 1 d . . . . .
C102 C 1.0558(3) 0.5335(3) 0.2835(2) 0.0237(8) Uani 1 1 d . . . . .
H102 H 1.023115 0.535838 0.243181 0.028 Uiso 1 1 calc R U . . .
C103 C 1.1456(3) 0.5584(3) 0.2893(3) 0.0263(9) Uani 1 1 d . . . . .
H103 H 1.175910 0.577635 0.252592 0.032 Uiso 1 1 calc R U . . .
C104 C 1.1919(3) 0.5552(3) 0.3492(3) 0.0239(8) Uani 1 1 d . . . . .
H104 H 1.253141 0.573645 0.354282 0.029 Uiso 1 1 calc R U . . .
C105 C 1.1460(3) 0.5243(3) 0.4010(3) 0.0241(8) Uani 1 1 d . . . . .
H105 H 1.177878 0.518793 0.441458 0.029 Uiso 1 1 calc R U . . .
C106 C 0.8559(3) 0.5463(3) 0.3364(3) 0.0194(8) Uani 1 1 d . . . . .
C107 C 0.7588(3) 0.5217(2) 0.3369(2) 0.0163(7) Uani 1 1 d . . . . .
C108 C 0.7345(3) 0.4365(2) 0.3371(2) 0.0131(6) Uani 1 1 d . . . . .
C109 C 0.8013(3) 0.3746(2) 0.3369(2) 0.0166(7) Uani 1 1 d . . . . .
C110 C 0.8999(3) 0.3964(2) 0.3377(2) 0.0169(7) Uani 1 1 d . . . . .
C111 C 0.6923(3) 0.5821(2) 0.3369(2) 0.0164(7) Uani 1 1 d . . . . .
H111 H 0.709263 0.638840 0.336801 0.020 Uiso 1 1 calc R U . . .
C112 C 0.5995(3) 0.5601(2) 0.3370(2) 0.0173(7) Uani 1 1 d . . . . .
H112 H 0.554024 0.601973 0.336783 0.021 Uiso 1 1 calc R U . . .
C113 C 0.5744(2) 0.4765(2) 0.3373(2) 0.0137(6) Uani 1 1 d . . . . .
C114 C 0.6412(3) 0.4148(2) 0.3373(2) 0.0135(6) Uani 1 1 d . . . . .
C115 C 0.6175(3) 0.3294(2) 0.3370(2) 0.0149(6) Uani 1 1 d . . . . .
C116 C 0.6834(3) 0.2690(2) 0.3357(2) 0.0189(7) Uani 1 1 d . . . . .
H116 H 0.666307 0.212281 0.334899 0.023 Uiso 1 1 calc R U . . .
C117 C 0.7768(3) 0.2913(2) 0.3354(2) 0.0182(7) Uani 1 1 d . . . . .
H117 H 0.822398 0.249643 0.334188 0.022 Uiso 1 1 calc R U . . .
C118 C 0.4762(3) 0.4545(2) 0.3364(2) 0.0174(7) Uani 1 1 d . . . . .
C119 C 0.5202(3) 0.3056(2) 0.3385(2) 0.0174(7) Uani 1 1 d . . . . .
C120 C 0.3611(3) 0.3463(3) 0.3428(2) 0.0191(7) Uani 1 1 d . . . . .
C121 C 0.3163(3) 0.3170(3) 0.2880(3) 0.0234(8) Uani 1 1 d . . . . .
H121 H 0.346727 0.310231 0.248830 0.028 Uiso 1 1 calc R U . . .
C122 C 0.2236(4) 0.2977(3) 0.2926(3) 0.0281(10) Uani 1 1 d . . . . .
H122 H 0.189144 0.279099 0.255745 0.034 Uiso 1 1 calc R U . . .
C123 C 0.1832(3) 0.3059(3) 0.3507(3) 0.0287(10) Uani 1 1 d . . . . .
H123 H 0.120831 0.291994 0.354818 0.034 Uiso 1 1 calc R U . . .
C124 C 0.2351(4) 0.3348(3) 0.4035(3) 0.0278(9) Uani 1 1 d . . . . .
H124 H 0.206800 0.341369 0.443593 0.033 Uiso 1 1 calc R U . . .
N101 N 1.0570(3) 0.5015(2) 0.3959(2) 0.0209(7) Uani 1 1 d . . . . .
N102 N 0.9193(2) 0.4813(2) 0.3359(2) 0.0174(6) Uani 1 1 d . . . . .
N103 N 0.4566(2) 0.3695(2) 0.3412(2) 0.0173(6) Uani 1 1 d . . . . .
N104 N 0.3241(3) 0.3539(3) 0.3997(2) 0.0224(7) Uani 1 1 d . . . . .
O101 O 0.8817(3) 0.6177(2) 0.3358(3) 0.0344(10) Uani 1 1 d . . . . .
O102 O 0.9603(2) 0.3451(2) 0.3398(2) 0.0250(7) Uani 1 1 d . . . . .
O103 O 0.4154(2) 0.5054(2) 0.3321(2) 0.0261(7) Uani 1 1 d . . . . .
O104 O 0.4950(2) 0.23333(19) 0.3377(2) 0.0225(6) Uani 1 1 d . . . . .
C201 C 0.1837(3) 0.2743(3) 0.6373(2) 0.0176(7) Uani 1 1 d . . . . .
C202 C 0.1344(3) 0.3433(3) 0.6195(3) 0.0221(8) Uani 1 1 d . . . . .
H202 H 0.160624 0.386174 0.594973 0.026 Uiso 1 1 calc R U . . .
C203 C 0.0444(3) 0.3487(3) 0.6387(3) 0.0252(9) Uani 1 1 d . . . . .
H203 H 0.007797 0.395332 0.627332 0.030 Uiso 1 1 calc R U . . .
C204 C 0.0092(3) 0.2838(4) 0.6748(3) 0.0262(9) Uani 1 1 d . . . . .
H204 H -0.051302 0.286312 0.689315 0.031 Uiso 1 1 calc R U . . .
C205 C 0.0635(3) 0.2162(3) 0.6892(3) 0.0241(8) Uani 1 1 d . . . . .
H205 H 0.038525 0.171509 0.712480 0.029 Uiso 1 1 calc R U . . .
C206 C 0.3421(3) 0.3085(3) 0.6617(2) 0.0169(7) Uani 1 1 d . . . . .
C207 C 0.4392(3) 0.3025(2) 0.6451(2) 0.0155(6) Uani 1 1 d . . . . .
C208 C 0.4620(3) 0.2568(2) 0.5891(2) 0.0138(6) Uani 1 1 d . . . . .
C209 C 0.3957(3) 0.2209(2) 0.5486(2) 0.0158(6) Uani 1 1 d . . . . .
C210 C 0.2971(3) 0.2271(3) 0.5626(2) 0.0183(7) Uani 1 1 d . . . . .
C211 C 0.5056(3) 0.3379(3) 0.6834(2) 0.0180(7) Uani 1 1 d . . . . .
H211 H 0.489222 0.369184 0.719919 0.022 Uiso 1 1 calc R U . . .
C212 C 0.5990(3) 0.3289(3) 0.6697(2) 0.0190(7) Uani 1 1 d . . . . .
H212 H 0.644646 0.354432 0.696653 0.023 Uiso 1 1 calc R U . . .
C213 C 0.6235(3) 0.2824(3) 0.6167(2) 0.0160(6) Uani 1 1 d . . . . .
C214 C 0.5557(3) 0.2467(2) 0.5761(2) 0.0152(6) Uani 1 1 d . . . . .
C215 C 0.5787(3) 0.1985(3) 0.5220(2) 0.0159(7) Uani 1 1 d . . . . .
C216 C 0.5116(3) 0.1652(3) 0.4821(2) 0.0196(7) Uani 1 1 d . . . . .
H216 H 0.528294 0.134169 0.445493 0.024 Uiso 1 1 calc R U . . .
C217 C 0.4182(3) 0.1759(3) 0.4941(2) 0.0201(8) Uani 1 1 d . . . . .
H217 H 0.372140 0.153206 0.466004 0.024 Uiso 1 1 calc R U . . .
C218 C 0.7213(3) 0.2712(3) 0.6037(2) 0.0190(7) Uani 1 1 d . . . . .
C219 C 0.6762(3) 0.1836(3) 0.5100(2) 0.0193(7) Uani 1 1 d . . . . .
C220 C 0.8348(3) 0.2046(3) 0.5390(2) 0.0178(7) Uani 1 1 d . . . . .
C221 C 0.8744(3) 0.2469(3) 0.4901(3) 0.0254(9) Uani 1 1 d . . . . .
H221 H 0.841275 0.287265 0.465573 0.030 Uiso 1 1 calc R U . . .
C222 C 0.9649(3) 0.2286(3) 0.4777(3) 0.0295(10) Uani 1 1 d . . . . .
H222 H 0.995202 0.257490 0.444939 0.035 Uiso 1 1 calc R U . . .
C223 C 1.0103(3) 0.1681(3) 0.5136(3) 0.0282(10) Uani 1 1 d . . . . .
H223 H 1.071453 0.153640 0.505325 0.034 Uiso 1 1 calc R U . . .
C224 C 0.9644(3) 0.1294(3) 0.5617(3) 0.0255(9) Uani 1 1 d . . . . .
H224 H 0.995808 0.088906 0.587197 0.031 Uiso 1 1 calc R U . . .
N201 N 0.1515(3) 0.2109(3) 0.6714(2) 0.0218(7) Uani 1 1 d . . . . .
N202 N 0.2792(2) 0.2671(2) 0.6219(2) 0.0174(6) Uani 1 1 d . . . . .
N203 N 0.7399(2) 0.2190(2) 0.55180(19) 0.0158(6) Uani 1 1 d . . . . .
N204 N 0.8761(3) 0.1465(3) 0.5742(2) 0.0216(7) Uani 1 1 d . . . . .
O201 O 0.3170(2) 0.3458(2) 0.70918(18) 0.0230(6) Uani 1 1 d . . . . .
O202 O 0.2353(2) 0.2007(3) 0.5287(2) 0.0277(8) Uani 1 1 d . . . . .
O203 O 0.7827(2) 0.3029(2) 0.6360(2) 0.0255(7) Uani 1 1 d . . . . .
O204 O 0.7001(3) 0.1404(3) 0.4656(2) 0.0281(8) Uani 1 1 d . . . . .
C301 C 0.6340(3) 0.1549(3) 0.8340(2) 0.0170(7) Uani 1 1 d . . . . .
C302 C 0.6732(3) 0.1790(3) 0.7772(2) 0.0222(8) Uani 1 1 d . . . . .
H302 H 0.638451 0.182051 0.737771 0.027 Uiso 1 1 calc R U . . .
C303 C 0.7663(3) 0.1987(3) 0.7805(3) 0.0256(9) Uani 1 1 d . . . . .
H303 H 0.796842 0.212960 0.742589 0.031 Uiso 1 1 calc R U . . .
C304 C 0.8132(3) 0.1970(3) 0.8398(3) 0.0248(9) Uani 1 1 d . . . . .
H304 H 0.875695 0.212023 0.843361 0.030 Uiso 1 1 calc R U . . .
C305 C 0.7672(3) 0.1729(3) 0.8939(3) 0.0252(9) Uani 1 1 d . . . . .
H305 H 0.799729 0.170157 0.934249 0.030 Uiso 1 1 calc R U . . .
C306 C 0.4759(3) 0.1954(2) 0.8338(2) 0.0158(7) Uani 1 1 d . . . . .
C307 C 0.3789(3) 0.1709(2) 0.8358(2) 0.0166(7) Uani 1 1 d . . . . .
C308 C 0.3552(3) 0.0853(2) 0.8372(2) 0.0146(6) Uani 1 1 d . . . . .
C309 C 0.4218(3) 0.0238(2) 0.8344(2) 0.0178(7) Uani 1 1 d . . . . .
C310 C 0.5197(3) 0.0462(3) 0.8286(2) 0.0189(7) Uani 1 1 d . . . . .
C311 C 0.3120(3) 0.2310(2) 0.8365(2) 0.0191(7) Uani 1 1 d . . . . .
H311 H 0.328332 0.287828 0.835072 0.023 Uiso 1 1 calc R U . . .
C312 C 0.2194(3) 0.2082(2) 0.8394(3) 0.0209(8) Uani 1 1 d . . . . .
H312 H 0.173545 0.249662 0.839134 0.025 Uiso 1 1 calc R U . . .
C313 C 0.1954(3) 0.1252(2) 0.8425(2) 0.0159(7) Uani 1 1 d . . . . .
C314 C 0.2623(3) 0.0633(2) 0.8409(2) 0.0152(6) Uani 1 1 d . . . . .
C315 C 0.2393(3) -0.0224(2) 0.8438(2) 0.0166(7) Uani 1 1 d . . . . .
C316 C 0.3060(3) -0.0821(2) 0.8413(3) 0.0206(8) Uani 1 1 d . . . . .
H316 H 0.289680 -0.138894 0.843158 0.025 Uiso 1 1 calc R U . . .
C317 C 0.3984(3) -0.0599(2) 0.8360(2) 0.0174(7) Uani 1 1 d . . . . .
H317 H 0.443986 -0.101362 0.833580 0.021 Uiso 1 1 calc R U . . .
C318 C 0.0979(3) 0.1027(2) 0.8463(2) 0.0173(7) Uani 1 1 d . . . . .
C319 C 0.1427(3) -0.0467(3) 0.8481(2) 0.0208(8) Uani 1 1 d . . . . .
C320 C -0.0155(3) -0.0059(3) 0.8513(2) 0.0193(7) Uani 1 1 d . . . . .
C321 C -0.0597(3) -0.0349(3) 0.7958(3) 0.0246(9) Uani 1 1 d . . . . .
H321 H -0.029751 -0.038148 0.756176 0.029 Uiso 1 1 calc R U . . .
C322 C -0.1499(4) -0.0589(4) 0.8008(3) 0.0289(10) Uani 1 1 d . . . . .
H322 H -0.182562 -0.080250 0.764020 0.035 Uiso 1 1 calc R U . . .
C323 C -0.1928(3) -0.0521(3) 0.8589(3) 0.0256(9) Uani 1 1 d . . . . .
H323 H -0.254922 -0.067249 0.862285 0.031 Uiso 1 1 calc R U . . .
C324 C -0.1420(3) -0.0222(3) 0.9123(3) 0.0250(9) Uani 1 1 d . . . . .
H324 H -0.170438 -0.016938 0.952369 0.030 Uiso 1 1 calc R U . . .
N301 N 0.6782(3) 0.1534(3) 0.8911(2) 0.0238(7) Uani 1 1 d . . . . .
N302 N 0.5395(2) 0.1317(2) 0.8346(2) 0.0175(6) Uani 1 1 d . . . . .
N303 N 0.0789(2) 0.0175(2) 0.8490(2) 0.0178(6) Uani 1 1 d . . . . .
N304 N -0.0540(3) -0.0007(2) 0.9083(2) 0.0205(7) Uani 1 1 d . . . . .
O301 O 0.5010(3) 0.2675(2) 0.8341(2) 0.0246(7) Uani 1 1 d . . . . .
O302 O 0.5801(2) -0.0037(2) 0.8211(2) 0.0275(8) Uani 1 1 d . . . . .
O303 O 0.0370(2) 0.1534(2) 0.8471(2) 0.0249(7) Uani 1 1 d . . . . .
O304 O 0.1174(3) -0.1184(2) 0.8500(3) 0.0338(9) Uani 1 1 d . . . . .
C401 C 0.2811(4) 0.4590(3) 0.1727(3) 0.0277(10) Uani 1 1 d . . . . .
H401 H 0.304115 0.500095 0.201663 0.033 Uiso 1 1 calc R U . . .
O401 O 0.1929(3) 0.4580(3) 0.1602(2) 0.0299(8) Uani 1 1 d . . . . .
H40A H 0.180224 0.420658 0.133119 0.045 Uiso 1 1 calc R U . . .
O402 O 0.3361(3) 0.4114(2) 0.1501(2) 0.0264(7) Uani 1 1 d . . . . .
C402 C 0.5658(4) 0.4350(4) 0.1708(3) 0.0306(10) Uani 1 1 d . . . . .
H402 H 0.626767 0.427336 0.186690 0.037 Uiso 1 1 calc R U . . .
C403 C 0.8279(4) 0.4913(3) 0.1664(3) 0.0298(10) Uani 1 1 d . . . . .
H40B H 0.796656 0.542749 0.162924 0.036 Uiso 1 1 calc R U . . .
O403 O 0.5017(3) 0.3952(3) 0.2004(2) 0.0323(8) Uani 1 1 d . . . . .
H403 H 0.450827 0.405697 0.182426 0.048 Uiso 1 1 calc R U . . .
O404 O 0.5541(4) 0.4797(4) 0.1259(3) 0.0524(14) Uani 1 1 d . . . . .
O405 O 0.7822(3) 0.4272(3) 0.1843(2) 0.0330(9) Uani 1 1 d . . . . .
H405 H 0.805800 0.384114 0.169677 0.050 Uiso 1 1 calc R U . . .
O406 O 0.9088(3) 0.4900(3) 0.1538(3) 0.0398(11) Uani 1 1 d . . . . .
C404 C 0.9089(4) 0.4509(3) 0.5060(3) 0.0299(10) Uani 1 1 d . . . . .
H404 H 0.880461 0.422852 0.540062 0.036 Uiso 1 1 calc R U . . .
O407 O 0.9937(3) 0.4338(3) 0.4966(2) 0.0334(9) Uani 1 1 d . . . . .
H407 H 1.011904 0.462492 0.465937 0.050 Uiso 1 1 calc R U . . .
O408 O 0.8629(3) 0.5006(3) 0.4743(3) 0.0374(9) Uani 1 1 d . . . . .
C405 C 0.6504(4) 0.4428(4) 0.5029(3) 0.0299(10) Uani 1 1 d . . . . .
H40C H 0.587677 0.441456 0.512527 0.036 Uiso 1 1 calc R U . . .
O409 O 0.6915(4) 0.5149(3) 0.5027(4) 0.0509(15) Uani 1 1 d . . . . .
H409 H 0.742250 0.509982 0.485787 0.076 Uiso 1 1 calc R U . . .
O410 O 0.6874(4) 0.3781(3) 0.4917(3) 0.0395(10) Uani 1 1 d . . . . .
C406 C 0.3751(4) 0.4594(4) 0.5369(3) 0.0318(11) Uani 1 1 d . . . . .
H406 H 0.403575 0.493997 0.568726 0.038 Uiso 1 1 calc R U . . .
O411 O 0.4223(3) 0.4393(3) 0.4872(2) 0.0361(9) Uani 1 1 d . . . . .
H411 H 0.389057 0.412740 0.460666 0.054 Uiso 1 1 calc R U . . .
O412 O 0.2976(4) 0.4370(3) 0.5454(3) 0.0477(14) Uani 1 1 d . . . . .
C407 C 0.1784(4) 0.0063(3) 0.6834(3) 0.0309(10) Uani 1 1 d . . . . .
H40D H 0.203519 -0.047870 0.682039 0.037 Uiso 1 1 calc R U . . .
O413 O 0.2349(3) 0.0681(3) 0.6815(3) 0.0344(9) Uani 1 1 d . . . . .
H413 H 0.205636 0.112166 0.674942 0.052 Uiso 1 1 calc R U . . .
O414 O 0.0951(4) 0.0120(3) 0.6867(3) 0.0481(13) Uani 1 1 d . . . . .
C408 C 0.4456(4) 0.0670(4) 0.6653(3) 0.0323(11) Uani 1 1 d . . . . .
H408 H 0.384014 0.049700 0.659455 0.039 Uiso 1 1 calc R U . . .
O415 O 0.5075(3) 0.0262(3) 0.6348(3) 0.0434(11) Uani 1 1 d . . . . .
H415 H 0.557786 0.050688 0.639334 0.065 Uiso 1 1 calc R U . . .
O416 O 0.4614(4) 0.1250(3) 0.7002(2) 0.0361(9) Uani 1 1 d . . . . .
C409 C 0.7321(4) 0.0413(3) 0.6687(3) 0.0299(10) Uani 1 1 d . . . . .
H40E H 0.710970 -0.000170 0.697006 0.036 Uiso 1 1 calc R U . . .
O417 O 0.8197(3) 0.0480(3) 0.6637(2) 0.0330(9) Uani 1 1 d . . . . .
H417 H 0.830754 0.073786 0.629812 0.049 Uiso 1 1 calc R U . . .
O418 O 0.6754(3) 0.0829(3) 0.6407(2) 0.0284(7) Uani 1 1 d . . . . .
C410 C 0.6370(5) 0.0421(4) 1.0230(3) 0.0333(11) Uani 1 1 d . . . . .
H410 H 0.611623 0.001401 1.050006 0.040 Uiso 1 1 calc R U . . .
O419 O 0.5863(3) 0.0705(4) 0.9753(2) 0.0395(11) Uani 1 1 d . . . . .
H419 H 0.619418 0.093173 0.948327 0.059 Uiso 1 1 calc R U . . .
O420 O 0.7163(4) 0.0646(4) 1.0353(3) 0.0524(16) Uani 1 1 d . . . . .
C411 C 0.3610(4) 0.0655(4) 1.0094(3) 0.0329(11) Uani 1 1 d . . . . .
H41A H 0.425018 0.071563 1.015808 0.039 Uiso 1 1 calc R U . . .
O421 O 0.3263(4) -0.0069(3) 1.0216(4) 0.0554(16) Uani 1 1 d . . . . .
H421 H 0.276733 -0.012599 1.000483 0.083 Uiso 1 1 calc R U . . .
O422 O 0.3188(4) 0.1253(3) 0.9906(3) 0.0370(9) Uani 1 1 d . . . . .
C412 C 0.1075(4) 0.0461(4) 1.0193(3) 0.0318(11) Uani 1 1 d . . . . .
H412 H 0.138129 0.075631 1.053304 0.038 Uiso 1 1 calc R U . . .
O423 O 0.0238(3) 0.0639(3) 1.0080(2) 0.0355(9) Uani 1 1 d . . . . .
H423 H -0.002268 0.023991 0.988929 0.053 Uiso 1 1 calc R U . . .
O424 O 0.1522(3) -0.0049(3) 0.9910(3) 0.0399(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.369(6) . ?
C1 N1 1.329(6) . ?
C1 N2 1.450(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.416(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(8) . ?
C5 H5 0.9500 . ?
C5 N1 1.355(6) . ?
C6 C7 1.489(5) . ?
C6 N2 1.384(6) . ?
C6 O1 1.218(6) . ?
C7 C8 1.421(6) . ?
C7 C11 1.364(6) . ?
C8 C9 1.384(6) . ?
C8 C14 1.434(5) . ?
C9 C10 1.498(5) . ?
C9 C17 1.393(6) . ?
C10 N2 1.402(6) . ?
C10 O2 1.206(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.408(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.399(6) . ?
C13 C14 1.396(6) . ?
C13 C18 1.486(6) . ?
C14 C15 1.427(6) . ?
C15 C16 1.356(6) . ?
C15 C19 1.492(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.427(6) . ?
C17 H17 0.9500 . ?
C18 N3 1.417(6) . ?
C18 O3 1.218(6) . ?
C19 N3 1.380(6) . ?
C19 O4 1.231(6) . ?
C20 C21 1.374(6) . ?
C20 N3 1.448(5) . ?
C20 N4 1.323(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.405(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(7) . ?
C24 H24 0.9500 . ?
C24 N4 1.357(6) . ?
C101 C102 1.393(7) . ?
C101 N101 1.328(6) . ?
C101 N102 1.446(5) . ?
C102 H102 0.9500 . ?
C102 C103 1.380(7) . ?
C103 H103 0.9500 . ?
C103 C104 1.395(8) . ?
C104 H104 0.9500 . ?
C104 C105 1.385(7) . ?
C105 H105 0.9500 . ?
C105 N101 1.358(6) . ?
C106 C107 1.481(5) . ?
C106 N102 1.403(5) . ?
C106 O101 1.213(5) . ?
C107 C108 1.420(5) . ?
C107 C111 1.381(6) . ?
C108 C109 1.401(5) . ?
C108 C114 1.415(5) . ?
C109 C110 1.489(6) . ?
C109 C117 1.393(6) . ?
C110 N102 1.402(5) . ?
C110 O102 1.213(5) . ?
C111 H111 0.9500 . ?
C111 C112 1.408(6) . ?
C112 H112 0.9500 . ?
C112 C113 1.401(5) . ?
C113 C114 1.399(5) . ?
C113 C118 1.484(5) . ?
C114 C115 1.422(5) . ?
C115 C116 1.375(6) . ?
C115 C119 1.481(6) . ?
C116 H116 0.9500 . ?
C116 C117 1.419(6) . ?
C117 H117 0.9500 . ?
C118 N103 1.408(5) . ?
C118 O103 1.214(5) . ?
C119 N103 1.394(5) . ?
C119 O104 1.225(5) . ?
C120 C121 1.376(7) . ?
C120 N103 1.453(5) . ?
C120 N104 1.327(7) . ?
C121 H121 0.9500 . ?
C121 C122 1.403(7) . ?
C122 H122 0.9500 . ?
C122 C123 1.372(9) . ?
C123 H123 0.9500 . ?
C123 C124 1.392(8) . ?
C124 H124 0.9500 . ?
C124 N104 1.348(6) . ?
C201 C202 1.373(6) . ?
C201 N201 1.341(6) . ?
C201 N202 1.456(5) . ?
C202 H202 0.9500 . ?
C202 C203 1.397(6) . ?
C203 H203 0.9500 . ?
C203 C204 1.400(8) . ?
C204 H204 0.9500 . ?
C204 C205 1.378(7) . ?
C205 H205 0.9500 . ?
C205 N201 1.360(6) . ?
C206 C207 1.482(5) . ?
C206 N202 1.388(6) . ?
C206 O201 1.225(6) . ?
C207 C208 1.430(6) . ?
C207 C211 1.361(6) . ?
C208 C209 1.389(6) . ?
C208 C214 1.421(5) . ?
C209 C210 1.491(5) . ?
C209 C217 1.395(6) . ?
C210 N202 1.423(6) . ?
C210 O202 1.205(6) . ?
C211 H211 0.9500 . ?
C211 C212 1.419(6) . ?
C212 H212 0.9500 . ?
C212 C213 1.391(6) . ?
C213 C214 1.404(6) . ?
C213 C218 1.482(6) . ?
C214 C215 1.418(6) . ?
C215 C216 1.374(6) . ?
C215 C219 1.484(5) . ?
C216 H216 0.9500 . ?
C216 C217 1.415(6) . ?
C217 H217 0.9500 . ?
C218 N203 1.403(6) . ?
C218 O203 1.217(6) . ?
C219 N203 1.377(6) . ?
C219 O204 1.217(6) . ?
C220 C221 1.372(7) . ?
C220 N203 1.447(5) . ?
C220 N204 1.323(6) . ?
C221 H221 0.9500 . ?
C221 C222 1.396(7) . ?
C222 H222 0.9500 . ?
C222 C223 1.385(8) . ?
C223 H223 0.9500 . ?
C223 C224 1.375(8) . ?
C224 H224 0.9500 . ?
C224 N204 1.361(6) . ?
C301 C302 1.388(6) . ?
C301 N301 1.330(6) . ?
C301 N302 1.438(5) . ?
C302 H302 0.9500 . ?
C302 C303 1.402(6) . ?
C303 H303 0.9500 . ?
C303 C304 1.389(8) . ?
C304 H304 0.9500 . ?
C304 C305 1.388(8) . ?
C305 H305 0.9500 . ?
C305 N301 1.343(6) . ?
C306 C307 1.480(5) . ?
C306 N302 1.388(5) . ?
C306 O301 1.222(5) . ?
C307 C308 1.426(5) . ?
C307 C311 1.382(6) . ?
C308 C309 1.398(6) . ?
C308 C314 1.415(5) . ?
C309 C310 1.492(6) . ?
C309 C317 1.395(5) . ?
C310 N302 1.417(5) . ?
C310 O302 1.213(5) . ?
C311 H311 0.9500 . ?
C311 C312 1.412(6) . ?
C312 H312 0.9500 . ?
C312 C313 1.389(6) . ?
C313 C314 1.402(6) . ?
C313 C318 1.483(6) . ?
C314 C315 1.427(5) . ?
C315 C316 1.377(6) . ?
C315 C319 1.478(6) . ?
C316 H316 0.9500 . ?
C316 C317 1.411(6) . ?
C317 H317 0.9500 . ?
C318 N303 1.406(5) . ?
C318 O303 1.213(5) . ?
C319 N303 1.398(6) . ?
C319 O304 1.216(6) . ?
C320 C321 1.382(7) . ?
C320 N303 1.439(5) . ?
C320 N304 1.334(6) . ?
C321 H321 0.9500 . ?
C321 C322 1.388(7) . ?
C322 H322 0.9500 . ?
C322 C323 1.388(8) . ?
C323 H323 0.9500 . ?
C323 C324 1.398(7) . ?
C324 H324 0.9500 . ?
C324 N304 1.344(6) . ?
C401 H401 0.9500 . ?
C401 O401 1.311(7) . ?
C401 O402 1.223(6) . ?
O401 H40A 0.8400 . ?
C402 H402 0.9500 . ?
C402 O403 1.313(7) . ?
C402 O404 1.188(9) . ?
C403 H40B 0.9500 . ?
C403 O405 1.296(7) . ?
C403 O406 1.227(7) . ?
O403 H403 0.8400 . ?
O405 H405 0.8400 . ?
C404 H404 0.9500 . ?
C404 O407 1.297(8) . ?
C404 O408 1.225(8) . ?
O407 H407 0.8400 . ?
C405 H40C 0.9500 . ?
C405 O409 1.312(8) . ?
C405 O410 1.205(7) . ?
O409 H409 0.8400 . ?
C406 H406 0.9500 . ?
C406 O411 1.306(7) . ?
C406 O412 1.214(8) . ?
O411 H411 0.8400 . ?
C407 H40D 0.9500 . ?
C407 O413 1.299(7) . ?
C407 O414 1.231(8) . ?
O413 H413 0.8400 . ?
C408 H408 0.9500 . ?
C408 O415 1.306(8) . ?
C408 O416 1.202(8) . ?
O415 H415 0.8400 . ?
C409 H40E 0.9500 . ?
C409 O417 1.299(7) . ?
C409 O418 1.203(7) . ?
O417 H417 0.8400 . ?
C410 H410 0.9500 . ?
C410 O419 1.299(8) . ?
C410 O420 1.237(8) . ?
O419 H419 0.8400 . ?
C411 H41A 0.9500 . ?
C411 O421 1.304(8) . ?
C411 O422 1.204(8) . ?
O421 H421 0.8400 . ?
C412 H412 0.9500 . ?
C412 O423 1.275(8) . ?
C412 O424 1.220(9) . ?
O423 H423 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 N2 119.9(4) . . ?
N1 C1 C2 123.6(4) . . ?
N1 C1 N2 116.2(4) . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 118.1(4) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.7(5) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 118.9(4) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 118.7 . . ?
N1 C5 C4 122.6(4) . . ?
N1 C5 H5 118.7 . . ?
N2 C6 C7 117.0(4) . . ?
O1 C6 C7 122.8(4) . . ?
O1 C6 N2 120.1(4) . . ?
C8 C7 C6 117.9(4) . . ?
C11 C7 C6 120.1(4) . . ?
C11 C7 C8 122.0(4) . . ?
C7 C8 C14 117.0(3) . . ?
C9 C8 C7 122.8(3) . . ?
C9 C8 C14 120.2(4) . . ?
C8 C9 C10 120.4(4) . . ?
C8 C9 C17 121.3(4) . . ?
C17 C9 C10 118.2(4) . . ?
N2 C10 C9 114.5(4) . . ?
O2 C10 C9 123.3(4) . . ?
O2 C10 N2 122.2(4) . . ?
C7 C11 H11 119.6 . . ?
C7 C11 C12 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.8(4) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 C18 118.6(4) . . ?
C14 C13 C12 121.0(4) . . ?
C14 C13 C18 120.4(4) . . ?
C13 C14 C8 120.2(4) . . ?
C13 C14 C15 122.3(3) . . ?
C15 C14 C8 117.5(3) . . ?
C14 C15 C19 118.2(4) . . ?
C16 C15 C14 121.5(4) . . ?
C16 C15 C19 120.3(4) . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(4) . . ?
C17 C16 H16 119.7 . . ?
C9 C17 C16 118.8(4) . . ?
C9 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
N3 C18 C13 115.3(4) . . ?
O3 C18 C13 124.8(4) . . ?
O3 C18 N3 119.8(4) . . ?
N3 C19 C15 117.4(4) . . ?
O4 C19 C15 121.8(4) . . ?
O4 C19 N3 120.8(4) . . ?
C21 C20 N3 120.5(4) . . ?
N4 C20 C21 124.5(4) . . ?
N4 C20 N3 114.9(4) . . ?
C20 C21 H21 121.0 . . ?
C20 C21 C22 118.0(4) . . ?
C22 C21 H21 121.0 . . ?
C21 C22 H22 120.9 . . ?
C23 C22 C21 118.2(4) . . ?
C23 C22 H22 120.9 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.5(4) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 118.8 . . ?
N4 C24 C23 122.4(5) . . ?
N4 C24 H24 118.8 . . ?
C1 N1 C5 117.9(4) . . ?
C6 N2 C1 116.6(4) . . ?
C6 N2 C10 127.1(3) . . ?
C10 N2 C1 116.2(4) . . ?
C18 N3 C20 116.8(4) . . ?
C19 N3 C18 126.0(4) . . ?
C19 N3 C20 116.8(4) . . ?
C20 N4 C24 117.4(4) . . ?
C102 C101 N102 120.6(4) . . ?
N101 C101 C102 123.0(4) . . ?
N101 C101 N102 116.3(4) . . ?
C101 C102 H102 120.9 . . ?
C103 C102 C101 118.1(5) . . ?
C103 C102 H102 120.9 . . ?
C102 C103 H103 120.1 . . ?
C102 C103 C104 119.8(5) . . ?
C104 C103 H103 120.1 . . ?
C103 C104 H104 120.9 . . ?
C105 C104 C103 118.2(4) . . ?
C105 C104 H104 120.9 . . ?
C104 C105 H105 118.9 . . ?
N101 C105 C104 122.2(5) . . ?
N101 C105 H105 118.9 . . ?
N102 C106 C107 116.0(3) . . ?
O101 C106 C107 123.8(4) . . ?
O101 C106 N102 120.2(4) . . ?
C108 C107 C106 120.2(4) . . ?
C111 C107 C106 119.4(3) . . ?
C111 C107 C108 120.4(4) . . ?
C109 C108 C107 121.0(3) . . ?
C109 C108 C114 120.1(3) . . ?
C114 C108 C107 119.0(3) . . ?
C108 C109 C110 120.8(3) . . ?
C117 C109 C108 120.6(4) . . ?
C117 C109 C110 118.6(4) . . ?
N102 C110 C109 115.4(3) . . ?
O102 C110 C109 123.3(4) . . ?
O102 C110 N102 121.3(4) . . ?
C107 C111 H111 119.8 . . ?
C107 C111 C112 120.4(3) . . ?
C112 C111 H111 119.8 . . ?
C111 C112 H112 120.1 . . ?
C113 C112 C111 119.9(4) . . ?
C113 C112 H112 120.1 . . ?
C112 C113 C118 119.1(3) . . ?
C114 C113 C112 120.1(3) . . ?
C114 C113 C118 120.7(3) . . ?
C108 C114 C115 118.6(3) . . ?
C113 C114 C108 120.2(3) . . ?
C113 C114 C115 121.3(4) . . ?
C114 C115 C119 119.2(3) . . ?
C116 C115 C114 121.0(4) . . ?
C116 C115 C119 119.8(3) . . ?
C115 C116 H116 119.9 . . ?
C115 C116 C117 120.1(4) . . ?
C117 C116 H116 119.9 . . ?
C109 C117 C116 119.6(4) . . ?
C109 C117 H117 120.2 . . ?
C116 C117 H117 120.2 . . ?
N103 C118 C113 115.7(3) . . ?
O103 C118 C113 123.4(4) . . ?
O103 C118 N103 120.9(4) . . ?
N103 C119 C115 117.2(3) . . ?
O104 C119 C115 122.6(4) . . ?
O104 C119 N103 120.2(4) . . ?
C121 C120 N103 120.0(4) . . ?
N104 C120 C121 124.7(4) . . ?
N104 C120 N103 115.2(4) . . ?
C120 C121 H121 121.5 . . ?
C120 C121 C122 117.0(5) . . ?
C122 C121 H121 121.5 . . ?
C121 C122 H122 120.3 . . ?
C123 C122 C121 119.5(5) . . ?
C123 C122 H122 120.3 . . ?
C122 C123 H123 120.5 . . ?
C122 C123 C124 118.9(5) . . ?
C124 C123 H123 120.5 . . ?
C123 C124 H124 118.9 . . ?
N104 C124 C123 122.2(5) . . ?
N104 C124 H124 118.9 . . ?
C101 N101 C105 118.5(4) . . ?
C106 N102 C101 116.2(3) . . ?
C110 N102 C101 117.0(3) . . ?
C110 N102 C106 126.6(4) . . ?
C118 N103 C120 116.9(3) . . ?
C119 N103 C118 125.5(4) . . ?
C119 N103 C120 117.4(3) . . ?
C120 N104 C124 117.6(4) . . ?
C202 C201 N202 120.5(4) . . ?
N201 C201 C202 124.7(4) . . ?
N201 C201 N202 114.7(4) . . ?
C201 C202 H202 121.1 . . ?
C201 C202 C203 117.9(4) . . ?
C203 C202 H202 121.1 . . ?
C202 C203 H203 120.7 . . ?
C202 C203 C204 118.6(4) . . ?
C204 C203 H203 120.7 . . ?
C203 C204 H204 120.4 . . ?
C205 C204 C203 119.2(4) . . ?
C205 C204 H204 120.4 . . ?
C204 C205 H205 118.7 . . ?
N201 C205 C204 122.6(4) . . ?
N201 C205 H205 118.7 . . ?
N202 C206 C207 117.0(4) . . ?
O201 C206 C207 122.8(4) . . ?
O201 C206 N202 120.2(4) . . ?
C208 C207 C206 118.8(4) . . ?
C211 C207 C206 120.7(4) . . ?
C211 C207 C208 120.5(4) . . ?
C209 C208 C207 121.8(3) . . ?
C209 C208 C214 119.9(4) . . ?
C214 C208 C207 118.2(3) . . ?
C208 C209 C210 121.1(4) . . ?
C208 C209 C217 121.7(4) . . ?
C217 C209 C210 117.1(4) . . ?
N202 C210 C209 114.4(4) . . ?
O202 C210 C209 125.2(4) . . ?
O202 C210 N202 120.4(4) . . ?
C207 C211 H211 119.4 . . ?
C207 C211 C212 121.1(4) . . ?
C212 C211 H211 119.4 . . ?
C211 C212 H212 120.2 . . ?
C213 C212 C211 119.7(4) . . ?
C213 C212 H212 120.2 . . ?
C212 C213 C214 119.9(4) . . ?
C212 C213 C218 119.5(4) . . ?
C214 C213 C218 120.6(4) . . ?
C213 C214 C208 120.6(4) . . ?
C213 C214 C215 121.1(4) . . ?
C215 C214 C208 118.3(4) . . ?
C214 C215 C219 119.0(4) . . ?
C216 C215 C214 120.5(4) . . ?
C216 C215 C219 120.6(4) . . ?
C215 C216 H216 119.3 . . ?
C215 C216 C217 121.5(4) . . ?
C217 C216 H216 119.3 . . ?
C209 C217 C216 118.0(4) . . ?
C209 C217 H217 121.0 . . ?
C216 C217 H217 121.0 . . ?
N203 C218 C213 115.7(4) . . ?
O203 C218 C213 123.3(4) . . ?
O203 C218 N203 121.0(4) . . ?
N203 C219 C215 117.5(4) . . ?
O204 C219 C215 122.0(4) . . ?
O204 C219 N203 120.5(4) . . ?
C221 C220 N203 119.6(4) . . ?
N204 C220 C221 124.4(4) . . ?
N204 C220 N203 115.9(4) . . ?
C220 C221 H221 121.1 . . ?
C220 C221 C222 117.7(4) . . ?
C222 C221 H221 121.1 . . ?
C221 C222 H222 120.3 . . ?
C223 C222 C221 119.4(5) . . ?
C223 C222 H222 120.3 . . ?
C222 C223 H223 120.9 . . ?
C224 C223 C222 118.2(4) . . ?
C224 C223 H223 120.9 . . ?
C223 C224 H224 118.5 . . ?
N204 C224 C223 123.0(5) . . ?
N204 C224 H224 118.5 . . ?
C201 N201 C205 117.0(4) . . ?
C206 N202 C201 117.1(4) . . ?
C206 N202 C210 126.4(3) . . ?
C210 N202 C201 116.0(4) . . ?
C218 N203 C220 117.2(4) . . ?
C219 N203 C218 125.9(3) . . ?
C219 N203 C220 116.9(4) . . ?
C220 N204 C224 117.2(4) . . ?
C302 C301 N302 120.9(4) . . ?
N301 C301 C302 123.9(4) . . ?
N301 C301 N302 115.1(4) . . ?
C301 C302 H302 121.4 . . ?
C301 C302 C303 117.3(5) . . ?
C303 C302 H302 121.4 . . ?
C302 C303 H303 120.4 . . ?
C304 C303 C302 119.2(5) . . ?
C304 C303 H303 120.4 . . ?
C303 C304 H304 120.6 . . ?
C305 C304 C303 118.9(4) . . ?
C305 C304 H304 120.6 . . ?
C304 C305 H305 118.9 . . ?
N301 C305 C304 122.2(5) . . ?
N301 C305 H305 118.9 . . ?
N302 C306 C307 116.7(3) . . ?
O301 C306 C307 123.0(4) . . ?
O301 C306 N302 120.3(4) . . ?
C308 C307 C306 119.7(3) . . ?
C311 C307 C306 119.9(4) . . ?
C311 C307 C308 120.4(4) . . ?
C309 C308 C307 121.1(4) . . ?
C309 C308 C314 120.0(3) . . ?
C314 C308 C307 118.9(3) . . ?
C308 C309 C310 120.6(4) . . ?
C317 C309 C308 121.0(4) . . ?
C317 C309 C310 118.4(4) . . ?
N302 C310 C309 115.1(4) . . ?
O302 C310 C309 124.2(4) . . ?
O302 C310 N302 120.7(4) . . ?
C307 C311 H311 119.9 . . ?
C307 C311 C312 120.3(4) . . ?
C312 C311 H311 119.9 . . ?
C311 C312 H312 120.0 . . ?
C313 C312 C311 120.0(4) . . ?
C313 C312 H312 120.0 . . ?
C312 C313 C314 120.5(4) . . ?
C312 C313 C318 119.1(4) . . ?
C314 C313 C318 120.3(3) . . ?
C308 C314 C315 118.5(4) . . ?
C313 C314 C308 119.9(3) . . ?
C313 C314 C315 121.6(4) . . ?
C314 C315 C319 119.3(4) . . ?
C316 C315 C314 120.5(4) . . ?
C316 C315 C319 120.1(4) . . ?
C315 C316 H316 119.6 . . ?
C315 C316 C317 120.9(4) . . ?
C317 C316 H316 119.6 . . ?
C309 C317 C316 119.1(4) . . ?
C309 C317 H317 120.5 . . ?
C316 C317 H317 120.5 . . ?
N303 C318 C313 115.8(4) . . ?
O303 C318 C313 123.3(4) . . ?
O303 C318 N303 120.9(4) . . ?
N303 C319 C315 116.7(4) . . ?
O304 C319 C315 123.4(4) . . ?
O304 C319 N303 120.0(4) . . ?
C321 C320 N303 118.9(4) . . ?
N304 C320 C321 124.1(4) . . ?
N304 C320 N303 117.0(4) . . ?
C320 C321 H321 121.6 . . ?
C320 C321 C322 116.9(5) . . ?
C322 C321 H321 121.6 . . ?
C321 C322 H322 119.7 . . ?
C323 C322 C321 120.6(5) . . ?
C323 C322 H322 119.7 . . ?
C322 C323 H323 120.9 . . ?
C322 C323 C324 118.1(4) . . ?
C324 C323 H323 120.9 . . ?
C323 C324 H324 119.2 . . ?
N304 C324 C323 121.7(5) . . ?
N304 C324 H324 119.2 . . ?
C301 N301 C305 118.4(4) . . ?
C306 N302 C301 117.1(3) . . ?
C306 N302 C310 125.9(3) . . ?
C310 N302 C301 116.6(3) . . ?
C318 N303 C320 116.8(4) . . ?
C319 N303 C318 126.3(4) . . ?
C319 N303 C320 116.9(4) . . ?
C320 N304 C324 118.7(4) . . ?
O401 C401 H401 117.3 . . ?
O402 C401 H401 117.3 . . ?
O402 C401 O401 125.4(5) . . ?
C401 O401 H40A 109.5 . . ?
O403 C402 H402 117.2 . . ?
O404 C402 H402 117.2 . . ?
O404 C402 O403 125.6(6) . . ?
O405 C403 H40B 117.8 . . ?
O406 C403 H40B 117.8 . . ?
O406 C403 O405 124.3(5) . . ?
C402 O403 H403 109.5 . . ?
C403 O405 H405 109.5 . . ?
O407 C404 H404 117.6 . . ?
O408 C404 H404 117.6 . . ?
O408 C404 O407 124.8(5) . . ?
C404 O407 H407 109.5 . . ?
O409 C405 H40C 118.0 . . ?
O410 C405 H40C 118.0 . . ?
O410 C405 O409 123.9(5) . . ?
C405 O409 H409 109.5 . . ?
O411 C406 H406 117.6 . . ?
O412 C406 H406 117.6 . . ?
O412 C406 O411 124.7(5) . . ?
C406 O411 H411 109.5 . . ?
O413 C407 H40D 117.3 . . ?
O414 C407 H40D 117.3 . . ?
O414 C407 O413 125.5(5) . . ?
C407 O413 H413 109.5 . . ?
O415 C408 H408 117.8 . . ?
O416 C408 H408 117.8 . . ?
O416 C408 O415 124.4(6) . . ?
C408 O415 H415 109.5 . . ?
O417 C409 H40E 117.2 . . ?
O418 C409 H40E 117.2 . . ?
O418 C409 O417 125.7(5) . . ?
C409 O417 H417 109.5 . . ?
O419 C410 H410 117.9 . . ?
O420 C410 H410 117.9 . . ?
O420 C410 O419 124.1(5) . . ?
C410 O419 H419 109.5 . . ?
O421 C411 H41A 117.2 . . ?
O422 C411 H41A 117.2 . . ?
O422 C411 O421 125.7(6) . . ?
C411 O421 H421 109.5 . . ?
O423 C412 H412 116.7 . . ?
O424 C412 H412 116.7 . . ?
O424 C412 O423 126.5(6) . . ?
C412 O423 H423 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O401 H40A N1 0.84 1.77 2.598(6) 166.4 . yes
O403 H403 O402 0.84 1.79 2.623(6) 169.9 . yes
O405 H405 N4 0.84 1.81 2.616(6) 158.9 . yes
O407 H407 N101 0.84 1.74 2.566(6) 167.7 . yes
O409 H409 O408 0.84 1.80 2.617(7) 162.9 . yes
O411 H411 N104 0.84 1.82 2.662(6) 175.9 . yes
O413 H413 N201 0.84 1.78 2.616(6) 171.8 . yes
O415 H415 O418 0.84 1.80 2.628(6) 167.2 . yes
O417 H417 N204 0.84 1.79 2.606(6) 162.5 . yes
O419 H419 N301 0.84 1.78 2.619(6) 171.8 . yes
O421 H421 O424 0.84 1.84 2.611(7) 152.6 . yes
O423 H423 N304 0.84 1.86 2.549(6) 138.8 . yes

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 2.3(8) . . . . ?
C2 C1 N1 C5 3.4(7) . . . . ?
C2 C1 N2 C6 76.1(5) . . . . ?
C2 C1 N2 C10 -101.5(5) . . . . ?
C2 C3 C4 C5 -1.5(9) . . . . ?
C3 C4 C5 N1 1.6(9) . . . . ?
C4 C5 N1 C1 -2.4(8) . . . . ?
C6 C7 C8 C9 1.5(6) . . . . ?
C6 C7 C8 C14 -177.4(3) . . . . ?
C6 C7 C11 C12 179.2(4) . . . . ?
C7 C6 N2 C1 -178.9(4) . . . . ?
C7 C6 N2 C10 -1.6(6) . . . . ?
C7 C8 C9 C10 0.9(6) . . . . ?
C7 C8 C9 C17 -179.3(4) . . . . ?
C7 C8 C14 C13 -1.5(5) . . . . ?
C7 C8 C14 C15 177.8(4) . . . . ?
C7 C11 C12 C13 -2.2(7) . . . . ?
C8 C7 C11 C12 -0.3(7) . . . . ?
C8 C9 C10 N2 -3.4(6) . . . . ?
C8 C9 C10 O2 178.1(5) . . . . ?
C8 C9 C17 C16 1.3(7) . . . . ?
C8 C14 C15 C16 2.0(6) . . . . ?
C8 C14 C15 C19 -177.0(3) . . . . ?
C9 C8 C14 C13 179.6(4) . . . . ?
C9 C8 C14 C15 -1.1(5) . . . . ?
C9 C10 N2 C1 -178.9(3) . . . . ?
C9 C10 N2 C6 3.8(6) . . . . ?
C10 C9 C17 C16 -178.9(4) . . . . ?
C11 C7 C8 C9 -179.0(4) . . . . ?
C11 C7 C8 C14 2.1(6) . . . . ?
C11 C12 C13 C14 2.9(7) . . . . ?
C11 C12 C13 C18 -176.9(4) . . . . ?
C12 C13 C14 C8 -1.0(6) . . . . ?
C12 C13 C14 C15 179.8(4) . . . . ?
C12 C13 C18 N3 175.1(4) . . . . ?
C12 C13 C18 O3 -3.4(7) . . . . ?
C13 C14 C15 C16 -178.7(4) . . . . ?
C13 C14 C15 C19 2.2(6) . . . . ?
C13 C18 N3 C19 8.9(6) . . . . ?
C13 C18 N3 C20 -179.3(4) . . . . ?
C14 C8 C9 C10 179.7(4) . . . . ?
C14 C8 C9 C17 -0.5(6) . . . . ?
C14 C13 C18 N3 -4.7(6) . . . . ?
C14 C13 C18 O3 176.8(5) . . . . ?
C14 C15 C16 C17 -1.3(7) . . . . ?
C14 C15 C19 N3 1.4(6) . . . . ?
C14 C15 C19 O4 -179.2(4) . . . . ?
C15 C16 C17 C9 -0.4(7) . . . . ?
C15 C19 N3 C18 -7.3(6) . . . . ?
C15 C19 N3 C20 -179.1(4) . . . . ?
C16 C15 C19 N3 -177.7(4) . . . . ?
C16 C15 C19 O4 1.7(7) . . . . ?
C17 C9 C10 N2 176.9(4) . . . . ?
C17 C9 C10 O2 -1.7(7) . . . . ?
C18 C13 C14 C8 178.8(4) . . . . ?
C18 C13 C14 C15 -0.4(6) . . . . ?
C19 C15 C16 C17 177.8(4) . . . . ?
C20 C21 C22 C23 0.7(8) . . . . ?
C21 C20 N3 C18 -93.0(5) . . . . ?
C21 C20 N3 C19 79.6(6) . . . . ?
C21 C20 N4 C24 1.7(8) . . . . ?
C21 C22 C23 C24 -2.1(9) . . . . ?
C22 C23 C24 N4 3.5(9) . . . . ?
C23 C24 N4 C20 -3.2(8) . . . . ?
N1 C1 C2 C3 -3.4(8) . . . . ?
N1 C1 N2 C6 -99.4(5) . . . . ?
N1 C1 N2 C10 83.0(5) . . . . ?
N2 C1 C2 C3 -178.5(5) . . . . ?
N2 C1 N1 C5 178.6(4) . . . . ?
N2 C6 C7 C8 -1.2(6) . . . . ?
N2 C6 C7 C11 179.2(4) . . . . ?
N3 C20 C21 C22 -176.3(5) . . . . ?
N3 C20 N4 C24 177.7(5) . . . . ?
N4 C20 C21 C22 -0.5(8) . . . . ?
N4 C20 N3 C18 90.9(5) . . . . ?
N4 C20 N3 C19 -96.6(5) . . . . ?
O1 C6 C7 C8 177.9(4) . . . . ?
O1 C6 C7 C11 -1.6(7) . . . . ?
O1 C6 N2 C1 1.9(6) . . . . ?
O1 C6 N2 C10 179.2(4) . . . . ?
O2 C10 N2 C1 -0.3(6) . . . . ?
O2 C10 N2 C6 -177.6(5) . . . . ?
O3 C18 N3 C19 -172.6(5) . . . . ?
O3 C18 N3 C20 -0.8(6) . . . . ?
O4 C19 N3 C18 173.3(4) . . . . ?
O4 C19 N3 C20 1.5(6) . . . . ?
C101 C102 C103 C104 -0.6(8) . . . . ?
C102 C101 N101 C105 -2.3(7) . . . . ?
C102 C101 N102 C106 -78.3(6) . . . . ?
C102 C101 N102 C110 106.0(5) . . . . ?
C102 C103 C104 C105 2.0(8) . . . . ?
C103 C104 C105 N101 -3.6(8) . . . . ?
C104 C105 N101 C101 3.7(7) . . . . ?
C106 C107 C108 C109 -0.1(6) . . . . ?
C106 C107 C108 C114 -179.7(4) . . . . ?
C106 C107 C111 C112 179.7(4) . . . . ?
C107 C106 N102 C101 -177.2(4) . . . . ?
C107 C106 N102 C110 -2.0(7) . . . . ?
C107 C108 C109 C110 1.4(6) . . . . ?
C107 C108 C109 C117 -178.2(4) . . . . ?
C107 C108 C114 C113 -0.2(6) . . . . ?
C107 C108 C114 C115 179.5(4) . . . . ?
C107 C111 C112 C113 0.3(7) . . . . ?
C108 C107 C111 C112 -0.2(7) . . . . ?
C108 C109 C110 N102 -2.7(6) . . . . ?
C108 C109 C110 O102 177.3(5) . . . . ?
C108 C109 C117 C116 -1.5(7) . . . . ?
C108 C114 C115 C116 -1.0(6) . . . . ?
C108 C114 C115 C119 178.8(4) . . . . ?
C109 C108 C114 C113 -179.8(4) . . . . ?
C109 C108 C114 C115 -0.1(6) . . . . ?
C109 C110 N102 C101 178.3(4) . . . . ?
C109 C110 N102 C106 3.1(7) . . . . ?
C110 C109 C117 C116 178.9(4) . . . . ?
C111 C107 C108 C109 179.7(4) . . . . ?
C111 C107 C108 C114 0.2(6) . . . . ?
C111 C112 C113 C114 -0.3(6) . . . . ?
C111 C112 C113 C118 -179.0(4) . . . . ?
C112 C113 C114 C108 0.3(6) . . . . ?
C112 C113 C114 C115 -179.4(4) . . . . ?
C112 C113 C118 N103 -175.9(4) . . . . ?
C112 C113 C118 O103 3.7(7) . . . . ?
C113 C114 C115 C116 178.7(4) . . . . ?
C113 C114 C115 C119 -1.5(6) . . . . ?
C113 C118 N103 C119 -8.6(7) . . . . ?
C113 C118 N103 C120 177.8(4) . . . . ?
C114 C108 C109 C110 -179.1(4) . . . . ?
C114 C108 C109 C117 1.3(7) . . . . ?
C114 C113 C118 N103 5.4(6) . . . . ?
C114 C113 C118 O103 -175.0(5) . . . . ?
C114 C115 C116 C117 0.9(7) . . . . ?
C114 C115 C119 N103 -1.1(6) . . . . ?
C114 C115 C119 O104 179.3(4) . . . . ?
C115 C116 C117 C109 0.4(7) . . . . ?
C115 C119 N103 C118 6.5(7) . . . . ?
C115 C119 N103 C120 -179.9(4) . . . . ?
C116 C115 C119 N103 178.7(4) . . . . ?
C116 C115 C119 O104 -1.0(7) . . . . ?
C117 C109 C110 N102 176.9(4) . . . . ?
C117 C109 C110 O102 -3.0(7) . . . . ?
C118 C113 C114 C108 179.0(4) . . . . ?
C118 C113 C114 C115 -0.7(6) . . . . ?
C119 C115 C116 C117 -178.9(4) . . . . ?
C120 C121 C122 C123 -2.2(7) . . . . ?
C121 C120 N103 C118 100.6(5) . . . . ?
C121 C120 N103 C119 -73.5(6) . . . . ?
C121 C120 N104 C124 -3.0(7) . . . . ?
C121 C122 C123 C124 1.2(8) . . . . ?
C122 C123 C124 N104 -1.1(8) . . . . ?
C123 C124 N104 C120 1.9(8) . . . . ?
N101 C101 C102 C103 0.8(8) . . . . ?
N101 C101 N102 C106 98.5(5) . . . . ?
N101 C101 N102 C110 -77.2(5) . . . . ?
N102 C101 C102 C103 177.4(4) . . . . ?
N102 C101 N101 C105 -179.0(4) . . . . ?
N102 C106 C107 C108 0.3(6) . . . . ?
N102 C106 C107 C111 -179.5(4) . . . . ?
N103 C120 C121 C122 -178.6(4) . . . . ?
N103 C120 N104 C124 178.7(4) . . . . ?
N104 C120 C121 C122 3.2(7) . . . . ?
N104 C120 N103 C118 -80.9(5) . . . . ?
N104 C120 N103 C119 104.9(5) . . . . ?
O101 C106 C107 C108 179.7(5) . . . . ?
O101 C106 C107 C111 -0.2(8) . . . . ?
O101 C106 N102 C101 3.4(7) . . . . ?
O101 C106 N102 C110 178.7(5) . . . . ?
O102 C110 N102 C101 -1.7(7) . . . . ?
O102 C110 N102 C106 -176.9(5) . . . . ?
O103 C118 N103 C119 171.8(5) . . . . ?
O103 C118 N103 C120 -1.8(7) . . . . ?
O104 C119 N103 C118 -173.8(5) . . . . ?
O104 C119 N103 C120 -0.2(7) . . . . ?
C201 C202 C203 C204 0.1(8) . . . . ?
C202 C201 N201 C205 0.1(8) . . . . ?
C202 C201 N202 C206 80.2(6) . . . . ?
C202 C201 N202 C210 -92.0(5) . . . . ?
C202 C203 C204 C205 -1.4(8) . . . . ?
C203 C204 C205 N201 2.2(8) . . . . ?
C204 C205 N201 C201 -1.5(8) . . . . ?
C206 C207 C208 C209 2.7(6) . . . . ?
C206 C207 C208 C214 -175.7(4) . . . . ?
C206 C207 C211 C212 176.7(4) . . . . ?
C207 C206 N202 C201 -178.8(4) . . . . ?
C207 C206 N202 C210 -7.5(6) . . . . ?
C207 C208 C209 C210 -1.3(6) . . . . ?
C207 C208 C209 C217 -179.6(4) . . . . ?
C207 C208 C214 C213 -1.4(6) . . . . ?
C207 C208 C214 C215 177.5(4) . . . . ?
C207 C211 C212 C213 -0.7(7) . . . . ?
C208 C207 C211 C212 -1.5(6) . . . . ?
C208 C209 C210 N202 -4.0(6) . . . . ?
C208 C209 C210 O202 176.8(5) . . . . ?
C208 C209 C217 C216 2.1(7) . . . . ?
C208 C214 C215 C216 2.2(6) . . . . ?
C208 C214 C215 C219 -176.7(4) . . . . ?
C209 C208 C214 C213 -179.8(4) . . . . ?
C209 C208 C214 C215 -0.9(6) . . . . ?
C209 C210 N202 C201 -180.0(4) . . . . ?
C209 C210 N202 C206 8.7(6) . . . . ?
C210 C209 C217 C216 -176.3(4) . . . . ?
C211 C207 C208 C209 -179.1(4) . . . . ?
C211 C207 C208 C214 2.5(6) . . . . ?
C211 C212 C213 C214 1.8(7) . . . . ?
C211 C212 C213 C218 -178.3(4) . . . . ?
C212 C213 C214 C208 -0.7(6) . . . . ?
C212 C213 C214 C215 -179.6(4) . . . . ?
C212 C213 C218 N203 176.0(4) . . . . ?
C212 C213 C218 O203 -2.4(7) . . . . ?
C213 C214 C215 C216 -178.9(4) . . . . ?
C213 C214 C215 C219 2.2(6) . . . . ?
C213 C218 N203 C219 5.3(6) . . . . ?
C213 C218 N203 C220 -178.0(4) . . . . ?
C214 C208 C209 C210 177.1(4) . . . . ?
C214 C208 C209 C217 -1.3(6) . . . . ?
C214 C213 C218 N203 -4.1(6) . . . . ?
C214 C213 C218 O203 177.5(5) . . . . ?
C214 C215 C216 C217 -1.4(7) . . . . ?
C214 C215 C219 N203 -1.3(6) . . . . ?
C214 C215 C219 O204 177.4(5) . . . . ?
C215 C216 C217 C209 -0.7(7) . . . . ?
C215 C219 N203 C218 -2.7(6) . . . . ?
C215 C219 N203 C220 -179.4(4) . . . . ?
C216 C215 C219 N203 179.8(4) . . . . ?
C216 C215 C219 O204 -1.5(7) . . . . ?
C217 C209 C210 N202 174.4(4) . . . . ?
C217 C209 C210 O202 -4.8(7) . . . . ?
C218 C213 C214 C208 179.4(4) . . . . ?
C218 C213 C214 C215 0.5(6) . . . . ?
C219 C215 C216 C217 177.5(4) . . . . ?
C220 C221 C222 C223 1.4(9) . . . . ?
C221 C220 N203 C218 -100.8(5) . . . . ?
C221 C220 N203 C219 76.2(6) . . . . ?
C221 C220 N204 C224 1.5(7) . . . . ?
C221 C222 C223 C224 -1.6(9) . . . . ?
C222 C223 C224 N204 1.7(8) . . . . ?
C223 C224 N204 C220 -1.6(8) . . . . ?
N201 C201 C202 C203 0.6(8) . . . . ?
N201 C201 N202 C206 -97.3(5) . . . . ?
N201 C201 N202 C210 90.5(5) . . . . ?
N202 C201 C202 C203 -176.7(5) . . . . ?
N202 C201 N201 C205 177.5(4) . . . . ?
N202 C206 C207 C208 1.4(6) . . . . ?
N202 C206 C207 C211 -176.8(4) . . . . ?
N203 C220 C221 C222 -177.5(5) . . . . ?
N203 C220 N204 C224 177.7(4) . . . . ?
N204 C220 C221 C222 -1.4(8) . . . . ?
N204 C220 N203 C218 82.8(5) . . . . ?
N204 C220 N203 C219 -100.3(5) . . . . ?
O201 C206 C207 C208 179.4(4) . . . . ?
O201 C206 C207 C211 1.1(7) . . . . ?
O201 C206 N202 C201 3.2(6) . . . . ?
O201 C206 N202 C210 174.5(4) . . . . ?
O202 C210 N202 C201 -0.7(6) . . . . ?
O202 C210 N202 C206 -172.1(5) . . . . ?
O203 C218 N203 C219 -176.2(5) . . . . ?
O203 C218 N203 C220 0.4(6) . . . . ?
O204 C219 N203 C218 178.6(5) . . . . ?
O204 C219 N203 C220 1.9(7) . . . . ?
C301 C302 C303 C304 -3.0(7) . . . . ?
C302 C301 N301 C305 -2.9(7) . . . . ?
C302 C301 N302 C306 -78.6(6) . . . . ?
C302 C301 N302 C310 94.4(5) . . . . ?
C302 C303 C304 C305 2.3(7) . . . . ?
C303 C304 C305 N301 -1.9(8) . . . . ?
C304 C305 N301 C301 2.1(8) . . . . ?
C306 C307 C308 C309 -2.4(7) . . . . ?
C306 C307 C308 C314 178.3(4) . . . . ?
C306 C307 C311 C312 -179.0(4) . . . . ?
C307 C306 N302 C301 -178.8(4) . . . . ?
C307 C306 N302 C310 8.9(7) . . . . ?
C307 C308 C309 C310 -1.1(7) . . . . ?
C307 C308 C309 C317 179.8(4) . . . . ?
C307 C308 C314 C313 0.5(6) . . . . ?
C307 C308 C314 C315 -178.5(4) . . . . ?
C307 C311 C312 C313 1.0(8) . . . . ?
C308 C307 C311 C312 0.7(7) . . . . ?
C308 C309 C310 N302 7.7(7) . . . . ?
C308 C309 C310 O302 -174.2(5) . . . . ?
C308 C309 C317 C316 -0.7(7) . . . . ?
C308 C314 C315 C316 -1.8(7) . . . . ?
C308 C314 C315 C319 179.6(4) . . . . ?
C309 C308 C314 C313 -178.8(4) . . . . ?
C309 C308 C314 C315 2.1(6) . . . . ?
C309 C310 N302 C301 175.7(4) . . . . ?
C309 C310 N302 C306 -12.0(7) . . . . ?
C310 C309 C317 C316 -179.9(4) . . . . ?
C311 C307 C308 C309 177.9(5) . . . . ?
C311 C307 C308 C314 -1.4(7) . . . . ?
C311 C312 C313 C314 -2.0(7) . . . . ?
C311 C312 C313 C318 179.2(4) . . . . ?
C312 C313 C314 C308 1.2(7) . . . . ?
C312 C313 C314 C315 -179.8(4) . . . . ?
C312 C313 C318 N303 179.7(4) . . . . ?
C312 C313 C318 O303 -0.3(7) . . . . ?
C313 C314 C315 C316 179.2(4) . . . . ?
C313 C314 C315 C319 0.6(7) . . . . ?
C313 C318 N303 C319 -0.4(7) . . . . ?
C313 C318 N303 C320 -178.6(4) . . . . ?
C314 C308 C309 C310 178.3(4) . . . . ?
C314 C308 C309 C317 -0.9(7) . . . . ?
C314 C313 C318 N303 0.8(6) . . . . ?
C314 C313 C318 O303 -179.1(5) . . . . ?
C314 C315 C316 C317 0.2(7) . . . . ?
C314 C315 C319 N303 -0.1(7) . . . . ?
C314 C315 C319 O304 179.2(5) . . . . ?
C315 C316 C317 C309 1.0(7) . . . . ?
C315 C319 N303 C318 0.0(7) . . . . ?
C315 C319 N303 C320 178.2(4) . . . . ?
C316 C315 C319 N303 -178.7(5) . . . . ?
C316 C315 C319 O304 0.6(8) . . . . ?
C317 C309 C310 N302 -173.1(4) . . . . ?
C317 C309 C310 O302 5.0(8) . . . . ?
C318 C313 C314 C308 180.0(4) . . . . ?
C318 C313 C314 C315 -1.0(7) . . . . ?
C319 C315 C316 C317 178.8(5) . . . . ?
C320 C321 C322 C323 1.2(8) . . . . ?
C321 C320 N303 C318 102.4(5) . . . . ?
C321 C320 N303 C319 -76.0(6) . . . . ?
C321 C320 N304 C324 -2.3(7) . . . . ?
C321 C322 C323 C324 -1.4(8) . . . . ?
C322 C323 C324 N304 -0.2(8) . . . . ?
C323 C324 N304 C320 2.0(7) . . . . ?
N301 C301 C302 C303 3.3(7) . . . . ?
N301 C301 N302 C306 99.7(5) . . . . ?
N301 C301 N302 C310 -87.3(5) . . . . ?
N302 C301 C302 C303 -178.5(4) . . . . ?
N302 C301 N301 C305 178.9(4) . . . . ?
N302 C306 C307 C308 -1.1(6) . . . . ?
N302 C306 C307 C311 178.6(4) . . . . ?
N303 C320 C321 C322 178.2(5) . . . . ?
N303 C320 N304 C324 -179.8(4) . . . . ?
N304 C320 C321 C322 0.6(8) . . . . ?
N304 C320 N303 C318 -79.9(5) . . . . ?
N304 C320 N303 C319 101.7(5) . . . . ?
O301 C306 C307 C308 -178.1(5) . . . . ?
O301 C306 C307 C311 1.6(7) . . . . ?
O301 C306 N302 C301 -1.7(7) . . . . ?
O301 C306 N302 C310 -174.0(5) . . . . ?
O302 C310 N302 C301 -2.5(7) . . . . ?
O302 C310 N302 C306 169.8(5) . . . . ?
O303 C318 N303 C319 179.6(5) . . . . ?
O303 C318 N303 C320 1.4(7) . . . . ?
O304 C319 N303 C318 -179.3(5) . . . . ?
O304 C319 N303 C320 -1.0(7) . . . . ?

_olex2_exptl_crystal_mounting_method 'MiTeGen loop'
_olex2_submission_special_instructions 'No special instructions were received'
