# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_111
_database_code_depnum_ccdc_archive 'CCDC 2166876'
loop_
_audit_author_name
_audit_author_address
'Mei-Xin Lv'
;Liaoning Normal University
China
;
_audit_update_record             
;
2022-06-28 deposited with the CCDC.	2022-06-30 downloaded from the CCDC.
;
_audit_creation_date             2022-06-23
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C42 H30 N3 O12 P3'
_chemical_formula_sum            'C42 H30 N3 O12 P3'
_chemical_formula_weight         861.60
_chemical_absolute_configuration ?
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.9006(11)
_cell_length_b                   14.2403(19)
_cell_length_c                   35.402(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3982.9(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6834
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.69
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.864
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0928 before and 0.0429 after correction.
The Ratio of minimum to maximum transmission is 0.9095.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.35
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            25579
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.271
_diffrn_reflns_theta_min         1.150
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           25.0
_diffrn_source_power             1.125
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.774
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                6584
_reflns_number_total             9744
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-1997  (Sheldrick, 2008)'
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 
;
 Flack x determined using 2175 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.45(3)
_refine_ls_extinction_coef       0.0016(7)
_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   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         9744
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0650
_refine_ls_restrained_S_all      1.048
_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)+(0.1104P)²+1.3760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1749
_refine_ls_wR_factor_ref         0.2017
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C33(H33), C34(H34),
 C35(H35), C37(H37), C38(H38), C40(H40), C41(H41), C42(H42)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.4704(8) 0.5723(4) 0.04546(16) 0.0506(14) Uani 1 1 d . . . . .
C2 C 0.5009(11) 0.5016(5) 0.07198(19) 0.071(2) Uani 1 1 d . . . . .
H2 H 0.469615 0.510288 0.097063 0.085 Uiso 1 1 calc R U . . .
C3 C 0.5775(13) 0.4189(5) 0.0610(2) 0.081(2) Uani 1 1 d . . . . .
H3 H 0.597803 0.371527 0.078459 0.097 Uiso 1 1 calc R U . . .
C4 C 0.6238(12) 0.4074(5) 0.0236(2) 0.079(2) Uani 1 1 d . . . . .
C5 C 0.5998(12) 0.4783(5) -0.0018(2) 0.076(2) Uani 1 1 d . . . . .
H5 H 0.637240 0.470378 -0.026540 0.091 Uiso 1 1 calc R U . . .
C6 C 0.5198(9) 0.5634(5) 0.00830(18) 0.0608(17) Uani 1 1 d . . . . .
H6 H 0.501298 0.610915 -0.009231 0.073 Uiso 1 1 calc R U . . .
C7 C 0.710(2) 0.3175(7) 0.0083(4) 0.140(5) Uani 1 1 d . . . . .
H7 H 0.739314 0.314293 -0.017130 0.168 Uiso 1 1 calc R U . . .
C8 C 0.4860(8) 0.8587(4) -0.00297(16) 0.0502(14) Uani 1 1 d . . . . .
C9 C 0.5554(12) 0.9357(5) 0.01493(19) 0.072(2) Uani 1 1 d . . . . .
H9 H 0.579896 0.933378 0.040605 0.086 Uiso 1 1 calc R U . . .
C10 C 0.5879(12) 1.0155(5) -0.00532(19) 0.072(2) Uani 1 1 d . . . . .
H10 H 0.635884 1.067289 0.006597 0.086 Uiso 1 1 calc R U . . .
C11 C 0.5496(10) 1.0196(5) -0.04371(19) 0.0671(18) Uani 1 1 d . . . . .
C12 C 0.4772(11) 0.9435(6) -0.0614(2) 0.072(2) Uani 1 1 d . . . . .
H12 H 0.450662 0.946198 -0.086982 0.086 Uiso 1 1 calc R U . . .
C13 C 0.4440(9) 0.8626(5) -0.04078(18) 0.0630(17) Uani 1 1 d . . . . .
H13 H 0.393682 0.811167 -0.052426 0.076 Uiso 1 1 calc R U . . .
C14 C 0.5927(17) 1.1144(10) -0.0636(3) 0.144(6) Uani 1 1 d . . . . .
H14 H 0.635807 1.166668 -0.051171 0.173 Uiso 1 1 calc R U . . .
C15 C 0.2479(7) 1.0516(4) 0.12117(16) 0.0461(12) Uani 1 1 d . . . . .
C16 C 0.2029(9) 1.0604(5) 0.15877(19) 0.0629(17) Uani 1 1 d . . . . .
H16 H 0.151600 1.010860 0.171519 0.076 Uiso 1 1 calc R U . . .
C17 C 0.2358(11) 1.1440(5) 0.1769(2) 0.0721(19) Uani 1 1 d . . . . .
H17 H 0.209812 1.150614 0.202410 0.087 Uiso 1 1 calc R U . . .
C18 C 0.3078(11) 1.2188(5) 0.1572(3) 0.075(2) Uani 1 1 d . . . . .
C19 C 0.3539(12) 1.2077(6) 0.1201(3) 0.087(2) Uani 1 1 d . . . . .
H19 H 0.405646 1.257124 0.107369 0.105 Uiso 1 1 calc R U . . .
C20 C 0.3249(10) 1.1253(5) 0.1017(2) 0.0710(19) Uani 1 1 d . . . . .
H20 H 0.356033 1.118241 0.076527 0.085 Uiso 1 1 calc R U . . .
C21 C 0.3347(16) 1.3104(6) 0.1782(4) 0.116(4) Uani 1 1 d . . . . .
H21 H 0.303853 1.314545 0.203453 0.139 Uiso 1 1 calc R U . . .
C22 C 0.7602(7) 1.0066(4) 0.12025(16) 0.0473(12) Uani 1 1 d . . . . .
C23 C 0.7319(10) 1.0214(4) 0.15796(18) 0.0578(16) Uani 1 1 d . . . . .
H23 H 0.699230 0.972077 0.173528 0.069 Uiso 1 1 calc R U . . .
C24 C 0.7526(10) 1.1105(4) 0.17255(18) 0.0623(17) Uani 1 1 d . . . . .
H24 H 0.730331 1.121807 0.197944 0.075 Uiso 1 1 calc R U . . .
C25 C 0.8065(9) 1.1834(4) 0.1494(2) 0.0621(17) Uani 1 1 d . . . . .
C26 C 0.8345(9) 1.1666(5) 0.1114(2) 0.0661(17) Uani 1 1 d . . . . .
H26 H 0.868766 1.215233 0.095588 0.079 Uiso 1 1 calc R U . . .
C27 C 0.8112(9) 1.0770(4) 0.09682(17) 0.0577(16) Uani 1 1 d . . . . .
H27 H 0.830173 1.065128 0.071337 0.069 Uiso 1 1 calc R U . . .
C28 C 0.8319(14) 1.2788(7) 0.1644(3) 0.094(3) Uani 1 1 d . . . . .
H28 H 0.866751 1.325279 0.147679 0.112 Uiso 1 1 calc R U . . .
C29 C 0.1304(7) 0.7589(4) 0.16251(16) 0.0489(13) Uani 1 1 d . . . . .
C30 C 0.0823(9) 0.7700(5) 0.19982(17) 0.0627(17) Uani 1 1 d . . . . .
H30 H 0.062678 0.829396 0.209868 0.075 Uiso 1 1 calc R U . . .
C31 C 0.0644(10) 0.6910(5) 0.22148(17) 0.0663(19) Uani 1 1 d . . . . .
H31 H 0.030977 0.697202 0.246544 0.080 Uiso 1 1 calc R U . . .
C32 C 0.0950(9) 0.6013(5) 0.20700(19) 0.0615(16) Uani 1 1 d . . . . .
C33 C 0.1506(11) 0.5945(5) 0.1705(2) 0.073(2) Uani 1 1 d . . . . .
H33 H 0.177747 0.535702 0.160790 0.088 Uiso 1 1 calc R U . . .
C34 C 0.1677(10) 0.6728(5) 0.1475(2) 0.0677(19) Uani 1 1 d . . . . .
H34 H 0.203632 0.666960 0.122636 0.081 Uiso 1 1 calc R U . . .
C35 C 0.0667(12) 0.5147(6) 0.2296(2) 0.078(2) Uani 1 1 d . . . . .
H35 H 0.101335 0.457692 0.219361 0.094 Uiso 1 1 calc R U . . .
C36 C 0.6709(7) 0.7129(4) 0.16951(17) 0.0520(14) Uani 1 1 d . . . . .
C37 C 0.5894(9) 0.7305(5) 0.20312(18) 0.0618(17) Uani 1 1 d . . . . .
H37 H 0.563702 0.791217 0.210888 0.074 Uiso 1 1 calc R U . . .
C38 C 0.5473(11) 0.6523(5) 0.22493(19) 0.072(2) Uani 1 1 d . . . . .
H38 H 0.490659 0.661000 0.247687 0.086 Uiso 1 1 calc R U . . .
C39 C 0.5871(10) 0.5634(5) 0.21371(19) 0.0613(17) Uani 1 1 d . . . . .
C40 C 0.6686(11) 0.5501(5) 0.1804(2) 0.073(2) Uani 1 1 d . . . . .
H40 H 0.696680 0.489388 0.172975 0.088 Uiso 1 1 calc R U . . .
C41 C 0.7110(10) 0.6247(5) 0.15713(19) 0.0666(18) Uani 1 1 d . . . . .
H41 H 0.764547 0.615168 0.134048 0.080 Uiso 1 1 calc R U . . .
C42 C 0.5496(14) 0.4768(7) 0.2364(3) 0.092(3) Uani 1 1 d . . . . .
H42 H 0.600655 0.420480 0.229583 0.110 Uiso 1 1 calc R U . . .
N1 N 0.4501(6) 0.8755(3) 0.13352(11) 0.0451(10) Uani 1 1 d . . . . .
N2 N 0.6027(6) 0.7680(3) 0.08067(14) 0.0533(12) Uani 1 1 d . . . . .
N3 N 0.2685(6) 0.8090(4) 0.07435(14) 0.0558(12) Uani 1 1 d . . . . .
O1 O 0.2119(6) 0.9716(3) 0.10042(11) 0.0550(10) Uani 1 1 d . . . . .
O2 O 0.1304(5) 0.8415(3) 0.14022(12) 0.0539(10) Uani 1 1 d . . . . .
O3 O 0.7309(5) 0.7894(3) 0.14773(12) 0.0553(10) Uani 1 1 d . . . . .
O4 O 0.7429(5) 0.9175(3) 0.10310(11) 0.0515(10) Uani 1 1 d . . . . .
O5 O 0.3749(6) 0.6487(3) 0.05735(12) 0.0633(12) Uani 1 1 d . . . . .
O6 O 0.4531(7) 0.7738(3) 0.01510(11) 0.0648(12) Uani 1 1 d . . . . .
O7 O 0.3946(17) 1.3774(5) 0.1629(3) 0.185(5) Uani 1 1 d . . . . .
O8 O 0.8106(16) 1.3002(6) 0.1965(3) 0.160(4) Uani 1 1 d . . . . .
O9 O 0.5633(15) 1.1120(6) -0.0975(3) 0.165(4) Uani 1 1 d . . . . .
O10 O 0.739(2) 0.2578(8) 0.0266(3) 0.222(7) Uani 1 1 d . . . . .
O11 O 0.4575(14) 0.4779(5) 0.2626(2) 0.140(3) Uani 1 1 d . . . . .
O12 O 0.0014(10) 0.5141(5) 0.26028(17) 0.102(2) Uani 1 1 d . . . . .
P1 P 0.61929(18) 0.83605(10) 0.11573(4) 0.0442(3) Uani 1 1 d . . . . .
P2 P 0.27625(18) 0.87005(10) 0.11156(4) 0.0439(3) Uani 1 1 d . . . . .
P3 P 0.4291(2) 0.75584(11) 0.05879(4) 0.0507(4) 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 1.398(9) . ?
C1 C6 1.378(8) . ?
C1 O5 1.390(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.380(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(10) . ?
C4 C5 1.366(10) . ?
C4 C7 1.550(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.412(10) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 O10 1.090(12) . ?
C8 C9 1.380(9) . ?
C8 C13 1.380(8) . ?
C8 O6 1.392(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.368(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.394(9) . ?
C11 C12 1.377(10) . ?
C11 C14 1.561(14) . ?
C12 H12 0.9300 . ?
C12 C13 1.389(10) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 O9 1.221(13) . ?
C15 C16 1.384(9) . ?
C15 C20 1.395(9) . ?
C15 O1 1.386(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.394(11) . ?
C18 C19 1.372(12) . ?
C18 C21 1.516(12) . ?
C19 H19 0.9300 . ?
C19 C20 1.362(11) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 O7 1.194(14) . ?
C22 C23 1.370(8) . ?
C22 C27 1.362(8) . ?
C22 O4 1.413(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.379(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.390(9) . ?
C25 C26 1.385(10) . ?
C25 C28 1.472(11) . ?
C26 H26 0.9300 . ?
C26 C27 1.388(9) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C28 O8 1.190(11) . ?
C29 C30 1.384(8) . ?
C29 C34 1.367(9) . ?
C29 O2 1.417(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.369(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.398(10) . ?
C32 C33 1.369(9) . ?
C32 C35 1.486(10) . ?
C33 H33 0.9300 . ?
C33 C34 1.386(10) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C35 O12 1.203(9) . ?
C36 C37 1.376(9) . ?
C36 C41 1.368(9) . ?
C36 O3 1.417(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.395(9) . ?
C38 H38 0.9300 . ?
C38 C39 1.364(10) . ?
C39 C40 1.357(10) . ?
C39 C42 1.501(11) . ?
C40 H40 0.9300 . ?
C40 C41 1.385(10) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C42 O11 1.179(11) . ?
N1 P1 1.581(5) . ?
N1 P2 1.580(5) . ?
N2 P1 1.580(5) . ?
N2 P3 1.584(5) . ?
N3 P2 1.579(5) . ?
N3 P3 1.577(5) . ?
O1 P2 1.582(4) . ?
O2 P2 1.588(4) . ?
O3 P1 1.582(4) . ?
O4 P1 1.581(4) . ?
O5 P3 1.585(4) . ?
O6 P3 1.579(4) . ?

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
C6 C1 C2 121.7(6) . . ?
C6 C1 O5 121.0(6) . . ?
O5 C1 C2 117.0(5) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(6) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(7) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C7 123.3(8) . . ?
C5 C4 C3 120.4(7) . . ?
C5 C4 C7 116.2(8) . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 121.9(7) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C5 116.7(6) . . ?
C1 C6 H6 121.7 . . ?
C5 C6 H6 121.7 . . ?
C4 C7 H7 119.1 . . ?
O10 C7 C4 121.8(14) . . ?
O10 C7 H7 119.1 . . ?
C9 C8 O6 123.6(5) . . ?
C13 C8 C9 120.6(6) . . ?
C13 C8 O6 115.8(5) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(6) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.3(7) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C14 115.4(8) . . ?
C12 C11 C10 120.1(7) . . ?
C12 C11 C14 124.5(8) . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.5(6) . . ?
C13 C12 H12 120.3 . . ?
C8 C13 C12 119.9(6) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C11 C14 H14 123.9 . . ?
O9 C14 C11 112.2(13) . . ?
O9 C14 H14 123.9 . . ?
C16 C15 C20 121.3(6) . . ?
C16 C15 O1 122.1(5) . . ?
O1 C15 C20 116.5(5) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.6(6) . . ?
C17 C16 H16 120.7 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(7) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C21 118.0(9) . . ?
C19 C18 C17 120.0(7) . . ?
C19 C18 C21 122.0(9) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(7) . . ?
C20 C19 H19 119.6 . . ?
C15 C20 H20 120.5 . . ?
C19 C20 C15 119.1(7) . . ?
C19 C20 H20 120.5 . . ?
C18 C21 H21 119.2 . . ?
O7 C21 C18 121.5(12) . . ?
O7 C21 H21 119.2 . . ?
C23 C22 O4 122.8(5) . . ?
C27 C22 C23 121.9(6) . . ?
C27 C22 O4 115.3(5) . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.2(6) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.1(6) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C28 121.2(7) . . ?
C26 C25 C24 119.6(6) . . ?
C26 C25 C28 119.2(7) . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.9(6) . . ?
C27 C26 H26 120.1 . . ?
C22 C27 C26 119.3(6) . . ?
C22 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C25 C28 H28 117.9 . . ?
O8 C28 C25 124.2(10) . . ?
O8 C28 H28 117.9 . . ?
C30 C29 O2 115.8(5) . . ?
C34 C29 C30 122.2(6) . . ?
C34 C29 O2 121.9(5) . . ?
C29 C30 H30 121.0 . . ?
C31 C30 C29 117.9(6) . . ?
C31 C30 H30 121.0 . . ?
C30 C31 H31 119.1 . . ?
C30 C31 C32 121.9(6) . . ?
C32 C31 H31 119.1 . . ?
C31 C32 C35 122.3(6) . . ?
C33 C32 C31 117.8(6) . . ?
C33 C32 C35 119.8(7) . . ?
C32 C33 H33 119.1 . . ?
C32 C33 C34 121.9(7) . . ?
C34 C33 H33 119.1 . . ?
C29 C34 C33 118.2(6) . . ?
C29 C34 H34 120.9 . . ?
C33 C34 H34 120.9 . . ?
C32 C35 H35 118.1 . . ?
O12 C35 C32 123.8(8) . . ?
O12 C35 H35 118.1 . . ?
C37 C36 O3 119.2(6) . . ?
C41 C36 C37 123.6(6) . . ?
C41 C36 O3 117.0(5) . . ?
C36 C37 H37 121.8 . . ?
C36 C37 C38 116.4(6) . . ?
C38 C37 H37 121.8 . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.7(6) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 C42 124.1(7) . . ?
C40 C39 C38 119.5(6) . . ?
C40 C39 C42 116.4(7) . . ?
C39 C40 H40 119.2 . . ?
C39 C40 C41 121.6(6) . . ?
C41 C40 H40 119.2 . . ?
C36 C41 C40 117.2(6) . . ?
C36 C41 H41 121.4 . . ?
C40 C41 H41 121.4 . . ?
C39 C42 H42 118.9 . . ?
O11 C42 C39 122.2(10) . . ?
O11 C42 H42 118.9 . . ?
P2 N1 P1 121.4(3) . . ?
P1 N2 P3 121.5(3) . . ?
P3 N3 P2 121.6(3) . . ?
C15 O1 P2 123.6(4) . . ?
C29 O2 P2 124.6(4) . . ?
C36 O3 P1 121.8(4) . . ?
C22 O4 P1 126.7(3) . . ?
C1 O5 P3 128.1(4) . . ?
C8 O6 P3 127.8(4) . . ?
N1 P1 O3 109.6(2) . . ?
N2 P1 N1 117.4(3) . . ?
N2 P1 O3 110.6(3) . . ?
N2 P1 O4 106.2(2) . . ?
O4 P1 N1 112.0(2) . . ?
O4 P1 O3 99.6(2) . . ?
N1 P2 O1 110.9(2) . . ?
N1 P2 O2 109.2(2) . . ?
N3 P2 N1 118.1(3) . . ?
N3 P2 O1 106.4(3) . . ?
N3 P2 O2 111.3(3) . . ?
O1 P2 O2 99.2(2) . . ?
N2 P3 O5 110.8(3) . . ?
N3 P3 N2 118.3(2) . . ?
N3 P3 O5 104.8(3) . . ?
N3 P3 O6 111.1(3) . . ?
O6 P3 N2 110.9(3) . . ?
O6 P3 O5 99.0(2) . . ?

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
C9 H9 N2 0.93 2.76 3.356(9) 123.2 . yes
C9 H9 O4 0.93 2.57 3.465(8) 161.6 . yes
C16 H16 O2 0.93 2.66 3.236(8) 120.8 . yes
C16 H16 O12 0.93 2.70 3.355(9) 128.0 3 yes
C17 H17 O12 0.93 2.88 3.446(11) 120.3 3 yes
C23 H23 O11 0.93 2.58 3.245(10) 129.0 3_655 yes
C26 H26 O10 0.93 2.72 3.358(14) 126.5 1_565 yes
C28 H28 O9 0.93 2.52 3.372(15) 151.9 4_575 yes
C31 H31 O8 0.93 2.79 3.437(11) 127.7 3_645 yes
C34 H34 N3 0.93 2.70 3.333(9) 126.3 . 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 C4 0.2(13) . . . . ?
C1 O5 P3 N2 -51.8(6) . . . . ?
C1 O5 P3 N3 179.6(5) . . . . ?
C1 O5 P3 O6 64.8(6) . . . . ?
C2 C1 C6 C5 1.2(10) . . . . ?
C2 C1 O5 P3 119.4(6) . . . . ?
C2 C3 C4 C5 2.5(14) . . . . ?
C2 C3 C4 C7 179.9(10) . . . . ?
C3 C4 C5 C6 -3.4(14) . . . . ?
C3 C4 C7 O10 1(2) . . . . ?
C4 C5 C6 C1 1.5(12) . . . . ?
C5 C4 C7 O10 178.1(16) . . . . ?
C6 C1 C2 C3 -2.1(11) . . . . ?
C6 C1 O5 P3 -66.0(8) . . . . ?
C7 C4 C5 C6 178.9(9) . . . . ?
C8 C9 C10 C11 0.7(13) . . . . ?
C8 O6 P3 N2 -70.1(6) . . . . ?
C8 O6 P3 N3 63.6(6) . . . . ?
C8 O6 P3 O5 173.4(6) . . . . ?
C9 C8 C13 C12 2.2(11) . . . . ?
C9 C8 O6 P3 21.5(10) . . . . ?
C9 C10 C11 C12 0.6(13) . . . . ?
C9 C10 C11 C14 -180.0(9) . . . . ?
C10 C11 C12 C13 -0.5(12) . . . . ?
C10 C11 C14 O9 176.9(10) . . . . ?
C11 C12 C13 C8 -0.9(12) . . . . ?
C12 C11 C14 O9 -3.7(15) . . . . ?
C13 C8 C9 C10 -2.1(12) . . . . ?
C13 C8 O6 P3 -158.3(5) . . . . ?
C14 C11 C12 C13 -179.9(8) . . . . ?
C15 C16 C17 C18 2.1(12) . . . . ?
C15 O1 P2 N1 -29.4(5) . . . . ?
C15 O1 P2 N3 -159.1(4) . . . . ?
C15 O1 P2 O2 85.3(5) . . . . ?
C16 C15 C20 C19 -0.9(11) . . . . ?
C16 C15 O1 P2 -58.5(8) . . . . ?
C16 C17 C18 C19 -3.2(13) . . . . ?
C16 C17 C18 C21 177.6(8) . . . . ?
C17 C18 C19 C20 2.3(13) . . . . ?
C17 C18 C21 O7 -179.5(11) . . . . ?
C18 C19 C20 C15 -0.3(13) . . . . ?
C19 C18 C21 O7 1.4(16) . . . . ?
C20 C15 C16 C17 0.0(11) . . . . ?
C20 C15 O1 P2 124.6(6) . . . . ?
C21 C18 C19 C20 -178.6(8) . . . . ?
C22 C23 C24 C25 -2.0(11) . . . . ?
C22 O4 P1 N1 31.9(5) . . . . ?
C22 O4 P1 N2 161.3(5) . . . . ?
C22 O4 P1 O3 -83.9(5) . . . . ?
C23 C22 C27 C26 -0.3(10) . . . . ?
C23 C22 O4 P1 29.6(8) . . . . ?
C23 C24 C25 C26 1.9(12) . . . . ?
C23 C24 C25 C28 -179.1(8) . . . . ?
C24 C25 C26 C27 -1.1(11) . . . . ?
C24 C25 C28 O8 0.8(17) . . . . ?
C25 C26 C27 C22 0.3(11) . . . . ?
C26 C25 C28 O8 179.7(11) . . . . ?
C27 C22 C23 C24 1.2(10) . . . . ?
C27 C22 O4 P1 -151.9(5) . . . . ?
C28 C25 C26 C27 180.0(8) . . . . ?
C29 C30 C31 C32 0.7(11) . . . . ?
C29 O2 P2 N1 -57.3(5) . . . . ?
C29 O2 P2 N3 74.9(5) . . . . ?
C29 O2 P2 O1 -173.4(4) . . . . ?
C30 C29 C34 C33 2.3(11) . . . . ?
C30 C29 O2 P2 135.9(5) . . . . ?
C30 C31 C32 C33 2.6(11) . . . . ?
C30 C31 C32 C35 -176.4(8) . . . . ?
C31 C32 C33 C34 -3.6(12) . . . . ?
C31 C32 C35 O12 7.1(14) . . . . ?
C32 C33 C34 C29 1.2(12) . . . . ?
C33 C32 C35 O12 -171.9(9) . . . . ?
C34 C29 C30 C31 -3.2(10) . . . . ?
C34 C29 O2 P2 -47.1(8) . . . . ?
C35 C32 C33 C34 175.5(8) . . . . ?
C36 C37 C38 C39 0.9(11) . . . . ?
C36 O3 P1 N1 59.8(5) . . . . ?
C36 O3 P1 N2 -71.2(5) . . . . ?
C36 O3 P1 O4 177.4(4) . . . . ?
C37 C36 C41 C40 -1.1(11) . . . . ?
C37 C36 O3 P1 -92.0(6) . . . . ?
C37 C38 C39 C40 -0.5(12) . . . . ?
C37 C38 C39 C42 178.2(8) . . . . ?
C38 C39 C40 C41 -0.7(13) . . . . ?
C38 C39 C42 O11 13.2(15) . . . . ?
C39 C40 C41 C36 1.5(12) . . . . ?
C40 C39 C42 O11 -168.0(10) . . . . ?
C41 C36 C37 C38 -0.1(11) . . . . ?
C41 C36 O3 P1 93.5(6) . . . . ?
C42 C39 C40 C41 -179.6(8) . . . . ?
O1 C15 C16 C17 -176.8(6) . . . . ?
O1 C15 C20 C19 176.1(7) . . . . ?
O2 C29 C30 C31 173.8(6) . . . . ?
O2 C29 C34 C33 -174.5(6) . . . . ?
O3 C36 C37 C38 -174.2(6) . . . . ?
O3 C36 C41 C40 173.2(6) . . . . ?
O4 C22 C23 C24 179.6(6) . . . . ?
O4 C22 C27 C26 -178.9(6) . . . . ?
O5 C1 C2 C3 172.4(7) . . . . ?
O5 C1 C6 C5 -173.1(6) . . . . ?
O6 C8 C9 C10 178.1(7) . . . . ?
O6 C8 C13 C12 -178.0(6) . . . . ?
P1 N1 P2 N3 10.2(5) . . . . ?
P1 N1 P2 O1 -113.0(4) . . . . ?
P1 N1 P2 O2 138.7(3) . . . . ?
P1 N2 P3 N3 -3.6(5) . . . . ?
P1 N2 P3 O5 -124.6(4) . . . . ?
P1 N2 P3 O6 126.5(3) . . . . ?
P2 N1 P1 N2 -15.7(5) . . . . ?
P2 N1 P1 O3 -142.9(3) . . . . ?
P2 N1 P1 O4 107.6(3) . . . . ?
P2 N3 P3 N2 -2.3(5) . . . . ?
P2 N3 P3 O5 121.7(4) . . . . ?
P2 N3 P3 O6 -132.2(4) . . . . ?
P3 N2 P1 N1 12.3(5) . . . . ?
P3 N2 P1 O3 139.1(3) . . . . ?
P3 N2 P1 O4 -113.8(4) . . . . ?
P3 N3 P2 N1 -0.9(5) . . . . ?
P3 N3 P2 O1 124.5(4) . . . . ?
P3 N3 P2 O2 -128.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2166875'
loop_
_audit_author_name
_audit_author_address
'Mei-Xin Lv'
;Liaoning Normal University
China
;
_audit_update_record             
;
2022-06-28 deposited with the CCDC.	2022-06-30 downloaded from the CCDC.
;
_audit_creation_date             2022-06-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H15 N3 O6'
_chemical_formula_sum            'C24 H15 N3 O6'
_chemical_formula_weight         441.39
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   14.5753(7)
_cell_length_b                   14.5753(7)
_cell_length_c                   20.6709(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3803.0(5)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    1940
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      0.7
_cell_measurement_theta_min      0.6
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.937
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0542 before and 0.0358 after correction.
The Ratio of minimum to maximum transmission is 0.8971.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.45
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8211
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.273
_diffrn_reflns_theta_min         1.890
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           25.0
_diffrn_source_power             1.125
_diffrn_source_voltage           45.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1218
_reflns_number_total             2109
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         2109
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      1.100
_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)+(0.1101P)²+0.5524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1831
_refine_ls_wR_factor_ref         0.2090
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C8-O2 \\sim C8-O2A
 with sigma of 0.02
3. Others
 Sof(H8B)=Sof(O2A)=1-FVAR(1)
 Sof(H8A)=Sof(O2)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8A), C8(H8B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
O1 O 0.79492(9) -0.08080(9) 0.08040(7) 0.0637(4) Uani 1 1 d . . . . .
N1 N 0.96003(10) 0.06756(10) 0.08127(7) 0.0514(4) Uani 1 1 d . . . . .
C1 C 0.90063(12) -0.03619(13) 0.08122(8) 0.0495(4) Uani 1 1 d . . . . .
C2 C 0.75016(13) -0.01526(14) 0.07465(10) 0.0591(5) Uani 1 1 d . . . . .
C3 C 0.71143(18) -0.00955(18) 0.01605(12) 0.0787(6) Uani 1 1 d . . . . .
H3 H 0.717328 -0.045296 -0.019540 0.094 Uiso 1 1 calc R U . . .
C4 C 0.7404(2) 0.0348(2) 0.12788(11) 0.0867(7) Uani 1 1 d . . . . .
H4 H 0.767428 0.029520 0.167605 0.104 Uiso 1 1 calc R U . . .
C5 C 0.66299(19) 0.0509(2) 0.01076(13) 0.0893(8) Uani 1 1 d . . . . .
H5 H 0.637290 0.057263 -0.029156 0.107 Uiso 1 1 calc R U . . .
C6 C 0.6904(2) 0.0928(2) 0.12199(13) 0.0896(8) Uani 1 1 d . . . . .
H6 H 0.682576 0.126169 0.158174 0.107 Uiso 1 1 calc R U . . .
C7 C 0.65224(16) 0.10203(16) 0.06424(12) 0.0728(6) Uani 1 1 d . . . . .
C8 C 0.5995(2) 0.1656(2) 0.0587(2) 0.0979(9) Uani 1 1 d D . . . .
H8A H 0.591713 0.184103 0.016811 0.117 Uiso 0.659(8) 1 calc R U P A 1
H8B H 0.601050 0.202136 0.095939 0.117 Uiso 0.341(8) 1 calc R U P A 2
O2 O 0.5669(3) 0.1952(3) 0.0987(2) 0.1195(18) Uani 0.659(8) 1 d D . P A 1
O2A O 0.5607(7) 0.1759(6) 0.0194(5) 0.156(5) Uani 0.341(8) 1 d D . P A 2


_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
O1 C1 1.3398(19) . ?
O1 C2 1.406(2) . ?
N1 C1 1.314(2) . ?
N1 C1 1.333(2) 3_765 ?
C2 C3 1.356(3) . ?
C2 C4 1.366(3) . ?
C3 H3 0.9300 . ?
C3 C5 1.381(3) . ?
C4 H4 0.9300 . ?
C4 C6 1.371(3) . ?
C5 H5 0.9300 . ?
C5 C7 1.386(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.352(3) . ?
C7 C8 1.475(3) . ?
C8 H8A 0.9300 . ?
C8 H8B 0.9300 . ?
C8 O2 1.141(4) . ?
C8 O2A 1.042(8) . ?

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
C1 O1 C2 118.90(12) . . ?
C1 N1 C1 112.31(15) . 3_765 ?
N1 C1 O1 119.63(14) . . ?
N1 C1 O1 112.67(14) 2_645 . ?
N1 C1 N1 127.69(15) . 2_645 ?
C3 C2 O1 117.77(17) . . ?
C3 C2 C4 121.96(18) . . ?
C4 C2 O1 120.13(18) . . ?
C2 C3 H3 121.0 . . ?
C2 C3 C5 118.1(2) . . ?
C5 C3 H3 121.0 . . ?
C2 C4 H4 120.4 . . ?
C2 C4 C6 119.1(2) . . ?
C6 C4 H4 120.4 . . ?
C3 C5 H5 119.6 . . ?
C3 C5 C7 120.8(2) . . ?
C7 C5 H5 119.6 . . ?
C4 C6 H6 119.6 . . ?
C7 C6 C4 120.8(2) . . ?
C7 C6 H6 119.6 . . ?
C5 C7 C8 120.7(3) . . ?
C6 C7 C5 119.2(2) . . ?
C6 C7 C8 120.1(3) . . ?
C7 C8 H8A 115.6 . . ?
C7 C8 H8B 115.1 . . ?
O2 C8 C7 128.8(4) . . ?
O2 C8 H8A 115.6 . . ?
O2A C8 C7 129.9(6) . . ?
O2A C8 H8B 115.1 . . ?

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
C4 H4 O2 0.93 2.48 3.320(4) 150.2 14 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
O1 C2 C3 C5 177.10(18) . . . . ?
O1 C2 C4 C6 -175.8(2) . . . . ?
C1 O1 C2 C3 102.6(2) . . . . ?
C1 O1 C2 C4 -81.6(2) . . . . ?
C1 N1 C1 O1 -179.13(9) 3_765 . . . ?
C1 N1 C1 N1 0.2(3) 3_765 . . 2_645 ?
C2 O1 C1 N1 4.8(3) . . . . ?
C2 O1 C1 N1 -174.60(14) . . . 2_645 ?
C2 C3 C5 C7 -1.5(3) . . . . ?
C2 C4 C6 C7 -0.9(4) . . . . ?
C3 C2 C4 C6 -0.2(4) . . . . ?
C3 C5 C7 C6 0.4(4) . . . . ?
C3 C5 C7 C8 -179.4(2) . . . . ?
C4 C2 C3 C5 1.4(3) . . . . ?
C4 C6 C7 C5 0.8(4) . . . . ?
C4 C6 C7 C8 -179.4(2) . . . . ?
C5 C7 C8 O2 163.7(4) . . . . ?
C5 C7 C8 O2A 5.3(8) . . . . ?
C6 C7 C8 O2 -16.1(5) . . . . ?
C6 C7 C8 O2A -174.4(7) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 84 electrons were 
found in a volume of 875Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.049[C3H6O], 0.097[C3H6O] per Unit Cell 
which account for 84 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 293 28 '0.875 acetone'
2 0.333 0.667 0.167 291 28 '0.875 acetone'
3 0.667 0.333 0.833 291 28 '0.875 acetone'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
