# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_p_sq
_database_code_depnum_ccdc_archive 'CCDC 1953100'
loop_
_audit_author_name
_audit_author_address
'weiwei zhao'
;guizhou university
China
;
_audit_update_record             
;
2019-09-12 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;
_audit_creation_date             2019-09-12
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.07.31 svn.r3643 for OlexSys, GUI svn.r5859)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H48 N32 O16'
_chemical_formula_sum            'C48 H118 N32 O51'
_chemical_formula_weight         1959.74
_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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   28.225(5)
_cell_length_b                   28.225(5)
_cell_length_c                   22.062(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17575(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.742
_cell_measurement_theta_min      2.343
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.969
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8304
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            143136
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.388
_diffrn_reflns_theta_min         1.859
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6833
_reflns_number_total             11024
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         11024
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1255
_refine_ls_R_factor_gt           0.0742
_refine_ls_restrained_S_all      1.023
_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)+(0.0989P)²+5.1132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.1941
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C14(H14), C15(H15), C20(H20), C21(H21)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C11(H11A,H11B), C12(H12A,H12B), C17(H17A,H17B),
 C18(H18A,H18B), C23(H23A,H23B), C24(H24A,H24B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.81364(8) 0.29715(8) 0.98935(9) 0.0409(5) Uani 1 1 d . . . . .
C2 C 0.87245(8) 0.23992(8) 1.00207(10) 0.0427(5) Uani 1 1 d . . . . .
H2 H 0.8848 0.2315 1.0422 0.051 Uiso 1 1 calc R U . . .
C3 C 0.89517(8) 0.28585(8) 0.97781(10) 0.0437(5) Uani 1 1 d . . . . .
H3 H 0.9189 0.2985 1.0059 0.052 Uiso 1 1 calc R U . . .
C4 C 0.91191(7) 0.22405(8) 0.91209(11) 0.0466(6) Uani 1 1 d . . . . .
C5 C 0.86101(9) 0.36833(7) 0.96758(10) 0.0441(5) Uani 1 1 d . . . . .
H5A H 0.8327 0.3834 0.9833 0.053 Uiso 1 1 calc R U . . .
H5B H 0.8873 0.3777 0.9932 0.053 Uiso 1 1 calc R U . . .
C6 C 0.94925(8) 0.30012(9) 0.88831(13) 0.0545(6) Uani 1 1 d . . . . .
H6A H 0.9711 0.3147 0.9167 0.065 Uiso 1 1 calc R U . . .
H6B H 0.9676 0.2799 0.8616 0.065 Uiso 1 1 calc R U . . .
C7 C 0.83913(7) 0.41442(7) 0.87687(9) 0.0369(5) Uani 1 1 d . . . . .
C8 C 0.91532(8) 0.38274(8) 0.87806(10) 0.0439(5) Uani 1 1 d . . . . .
H8 H 0.9405 0.3944 0.9048 0.053 Uiso 1 1 calc R U . . .
C9 C 0.90961(7) 0.41448(8) 0.82175(10) 0.0415(5) Uani 1 1 d . . . . .
H9 H 0.9313 0.4416 0.8231 0.050 Uiso 1 1 calc R U . . .
C10 C 0.93314(8) 0.33956(9) 0.79177(12) 0.0541(6) Uani 1 1 d . . . . .
C11 C 0.84141(8) 0.46642(8) 0.78755(9) 0.0422(5) Uani 1 1 d . . . . .
H11A H 0.8646 0.4916 0.7838 0.051 Uiso 1 1 calc R U . . .
H11B H 0.8137 0.4795 0.8075 0.051 Uiso 1 1 calc R U . . .
C12 C 0.93124(8) 0.40037(10) 0.71163(11) 0.0554(6) Uani 1 1 d . . . . .
H12A H 0.9523 0.3781 0.6917 0.066 Uiso 1 1 calc R U . . .
H12B H 0.9477 0.4305 0.7147 0.066 Uiso 1 1 calc R U . . .
C13 C 0.78212(7) 0.44953(7) 0.70885(10) 0.0387(5) Uani 1 1 d . . . . .
C14 C 0.86065(7) 0.44921(7) 0.67688(9) 0.0383(5) Uani 1 1 d . . . . .
H14 H 0.8802 0.4778 0.6746 0.046 Uiso 1 1 calc R U . . .
C15 C 0.82795(7) 0.44419(7) 0.62126(9) 0.0375(5) Uani 1 1 d . . . . .
H15 H 0.8318 0.4707 0.5930 0.045 Uiso 1 1 calc R U . . .
C16 C 0.87912(8) 0.37969(9) 0.62585(10) 0.0469(6) Uani 1 1 d . . . . .
C17 C 0.73910(8) 0.45207(8) 0.61226(10) 0.0430(5) Uani 1 1 d . . . . .
H17A H 0.7144 0.4635 0.6391 0.052 Uiso 1 1 calc R U . . .
H17B H 0.7457 0.4769 0.5831 0.052 Uiso 1 1 calc R U . . .
C18 C 0.83047(8) 0.38660(8) 0.53376(10) 0.0449(5) Uani 1 1 d . . . . .
H18A H 0.8533 0.3634 0.5195 0.054 Uiso 1 1 calc R U . . .
H18B H 0.8329 0.4142 0.5078 0.054 Uiso 1 1 calc R U . . .
C19 C 0.67783(8) 0.39312(8) 0.59004(10) 0.0429(5) Uani 1 1 d . . . . .
C20 C 0.74153(7) 0.39618(7) 0.52308(9) 0.0386(5) Uani 1 1 d . . . . .
H20 H 0.7464 0.4231 0.4957 0.046 Uiso 1 1 calc R U . . .
C21 C 0.70362(8) 0.36148(8) 0.49851(10) 0.0426(5) Uani 1 1 d . . . . .
H21 H 0.6920 0.3713 0.4586 0.051 Uiso 1 1 calc R U . . .
C22 C 0.77572(8) 0.32170(8) 0.50996(9) 0.0413(5) Uani 1 1 d . . . . .
C23 C 0.61991(8) 0.34580(8) 0.53318(13) 0.0531(6) Uani 1 1 d . . . . .
H23A H 0.6107 0.3531 0.4919 0.064 Uiso 1 1 calc R U . . .
H23B H 0.5983 0.3624 0.5601 0.064 Uiso 1 1 calc R U . . .
C24 C 0.71140(8) 0.27662(8) 0.46191(11) 0.0479(6) Uani 1 1 d . . . . .
H24A H 0.6965 0.2878 0.4249 0.057 Uiso 1 1 calc R U . . .
H24B H 0.7379 0.2566 0.4505 0.057 Uiso 1 1 calc R U . . .
N1 N 0.82235(7) 0.25124(6) 1.00450(9) 0.0467(5) Uani 1 1 d . . . . .
N2 N 0.85534(6) 0.31755(6) 0.97109(8) 0.0425(4) Uani 1 1 d . . . . .
N3 N 0.88527(6) 0.20513(6) 0.95707(9) 0.0465(5) Uani 1 1 d . . . . .
N4 N 0.91602(7) 0.27107(7) 0.92171(9) 0.0491(5) Uani 1 1 d . . . . .
N5 N 0.86953(6) 0.38526(6) 0.90683(8) 0.0415(4) Uani 1 1 d . . . . .
N6 N 0.86073(6) 0.42959(6) 0.82469(8) 0.0394(4) Uani 1 1 d . . . . .
N7 N 0.92700(6) 0.33689(7) 0.85267(9) 0.0483(5) Uani 1 1 d . . . . .
N8 N 0.92071(7) 0.38324(7) 0.77203(9) 0.0495(5) Uani 1 1 d . . . . .
N9 N 0.82806(6) 0.45072(6) 0.72761(8) 0.0387(4) Uani 1 1 d . . . . .
N10 N 0.78135(6) 0.44331(6) 0.64749(7) 0.0379(4) Uani 1 1 d . . . . .
N11 N 0.88899(6) 0.40651(7) 0.67491(8) 0.0476(5) Uani 1 1 d . . . . .
N12 N 0.84279(6) 0.40007(6) 0.59461(8) 0.0431(4) Uani 1 1 d . . . . .
N13 N 0.72179(6) 0.41096(6) 0.58023(8) 0.0418(4) Uani 1 1 d . . . . .
N14 N 0.66688(6) 0.36305(6) 0.54330(9) 0.0466(5) Uani 1 1 d . . . . .
N15 N 0.78361(6) 0.36703(6) 0.52777(8) 0.0433(4) Uani 1 1 d . . . . .
N16 N 0.72912(7) 0.31686(6) 0.49524(9) 0.0453(5) Uani 1 1 d . . . . .
O1 O 0.77513(6) 0.31645(6) 0.99193(8) 0.0554(4) Uani 1 1 d . . . . .
O2 O 0.79974(5) 0.42604(6) 0.89433(7) 0.0504(4) Uani 1 1 d . . . . .
O3 O 0.74738(6) 0.45318(7) 0.74136(7) 0.0567(5) Uani 1 1 d . . . . .
O4 O 0.65202(6) 0.40181(7) 0.63293(8) 0.0606(5) Uani 1 1 d . . . . .
O5 O 0.92993(6) 0.20171(6) 0.86956(9) 0.0645(5) Uani 1 1 d . . . . .
O6 O 0.94788(8) 0.30729(7) 0.75948(9) 0.0795(6) Uani 1 1 d . . . . .
O7 O 0.89937(7) 0.34292(7) 0.61180(9) 0.0698(5) Uani 1 1 d . . . . .
O8 O 0.80546(6) 0.29030(6) 0.50701(8) 0.0565(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 N1 1.361(3) . ?
C1 N2 1.371(3) . ?
C1 O1 1.217(3) . ?
C2 H2 0.9800 . ?
C2 C3 1.542(3) . ?
C2 N1 1.451(3) . ?
C2 N3 1.442(3) . ?
C3 H3 0.9800 . ?
C3 N2 1.444(3) . ?
C3 N4 1.433(3) . ?
C4 N3 1.355(3) . ?
C4 N4 1.349(3) . ?
C4 O5 1.240(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 N2 1.444(3) . ?
C5 N5 1.443(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 N4 1.447(3) . ?
C6 N7 1.446(3) . ?
C7 N5 1.360(3) . ?
C7 N6 1.371(3) . ?
C7 O2 1.222(2) . ?
C8 H8 0.9800 . ?
C8 C9 1.540(3) . ?
C8 N5 1.442(3) . ?
C8 N7 1.448(3) . ?
C9 H9 0.9800 . ?
C9 N6 1.446(3) . ?
C9 N8 1.442(3) . ?
C10 N7 1.357(3) . ?
C10 N8 1.354(3) . ?
C10 O6 1.229(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 N6 1.432(3) . ?
C11 N9 1.445(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 N8 1.448(3) . ?
C12 N11 1.452(3) . ?
C13 N9 1.361(3) . ?
C13 N10 1.365(3) . ?
C13 O3 1.219(2) . ?
C14 H14 0.9800 . ?
C14 C15 1.542(3) . ?
C14 N9 1.449(3) . ?
C14 N11 1.447(3) . ?
C15 H15 0.9800 . ?
C15 N10 1.437(3) . ?
C15 N12 1.439(3) . ?
C16 N11 1.350(3) . ?
C16 N12 1.363(3) . ?
C16 O7 1.225(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 N10 1.445(3) . ?
C17 N13 1.444(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 N12 1.438(3) . ?
C18 N15 1.440(3) . ?
C19 N13 1.356(3) . ?
C19 N14 1.371(3) . ?
C19 O4 1.219(3) . ?
C20 H20 0.9800 . ?
C20 C21 1.549(3) . ?
C20 N13 1.440(3) . ?
C20 N15 1.448(3) . ?
C21 H21 0.9800 . ?
C21 N14 1.433(3) . ?
C21 N16 1.452(3) . ?
C22 N15 1.357(3) . ?
C22 N16 1.361(3) . ?
C22 O8 1.222(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 N3 1.461(3) 13_656 ?
C23 N14 1.430(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 N1 1.440(3) 13_656 ?
C24 N16 1.442(3) . ?
N1 C24 1.441(3) 13_656 ?
N3 C23 1.461(3) 13_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 108.49(19) . . ?
O1 C1 N1 125.2(2) . . ?
O1 C1 N2 126.3(2) . . ?
C3 C2 H2 111.6 . . ?
N1 C2 H2 111.6 . . ?
N1 C2 C3 103.48(17) . . ?
N3 C2 H2 111.6 . . ?
N3 C2 C3 103.24(18) . . ?
N3 C2 N1 114.83(18) . . ?
C2 C3 H3 111.8 . . ?
N2 C3 C2 103.46(17) . . ?
N2 C3 H3 111.8 . . ?
N4 C3 C2 103.06(18) . . ?
N4 C3 H3 111.8 . . ?
N4 C3 N2 114.29(18) . . ?
N4 C4 N3 108.7(2) . . ?
O5 C4 N3 125.6(2) . . ?
O5 C4 N4 125.7(2) . . ?
H5A C5 H5B 107.7 . . ?
N2 C5 H5A 108.9 . . ?
N2 C5 H5B 108.9 . . ?
N5 C5 H5A 108.9 . . ?
N5 C5 H5B 108.9 . . ?
N5 C5 N2 113.38(17) . . ?
H6A C6 H6B 107.7 . . ?
N4 C6 H6A 108.8 . . ?
N4 C6 H6B 108.8 . . ?
N7 C6 H6A 108.8 . . ?
N7 C6 H6B 108.8 . . ?
N7 C6 N4 113.71(18) . . ?
N5 C7 N6 108.45(18) . . ?
O2 C7 N5 125.68(19) . . ?
O2 C7 N6 125.85(19) . . ?
C9 C8 H8 111.6 . . ?
N5 C8 H8 111.6 . . ?
N5 C8 C9 103.44(17) . . ?
N5 C8 N7 114.72(18) . . ?
N7 C8 H8 111.6 . . ?
N7 C8 C9 103.40(18) . . ?
C8 C9 H9 111.4 . . ?
N6 C9 C8 103.62(16) . . ?
N6 C9 H9 111.4 . . ?
N8 C9 C8 103.61(18) . . ?
N8 C9 H9 111.4 . . ?
N8 C9 N6 114.95(18) . . ?
N8 C10 N7 109.6(2) . . ?
O6 C10 N7 125.2(2) . . ?
O6 C10 N8 125.2(2) . . ?
H11A C11 H11B 107.7 . . ?
N6 C11 H11A 108.8 . . ?
N6 C11 H11B 108.8 . . ?
N6 C11 N9 113.60(17) . . ?
N9 C11 H11A 108.8 . . ?
N9 C11 H11B 108.8 . . ?
H12A C12 H12B 107.8 . . ?
N8 C12 H12A 109.1 . . ?
N8 C12 H12B 109.1 . . ?
N8 C12 N11 112.61(19) . . ?
N11 C12 H12A 109.1 . . ?
N11 C12 H12B 109.1 . . ?
N9 C13 N10 108.65(17) . . ?
O3 C13 N9 125.8(2) . . ?
O3 C13 N10 125.6(2) . . ?
C15 C14 H14 111.9 . . ?
N9 C14 H14 111.9 . . ?
N9 C14 C15 103.73(16) . . ?
N11 C14 H14 111.9 . . ?
N11 C14 C15 103.32(17) . . ?
N11 C14 N9 113.49(17) . . ?
C14 C15 H15 111.7 . . ?
N10 C15 C14 103.23(16) . . ?
N10 C15 H15 111.7 . . ?
N10 C15 N12 114.58(17) . . ?
N12 C15 C14 103.32(17) . . ?
N12 C15 H15 111.7 . . ?
N11 C16 N12 108.90(19) . . ?
O7 C16 N11 125.6(2) . . ?
O7 C16 N12 125.5(2) . . ?
H17A C17 H17B 107.7 . . ?
N10 C17 H17A 108.8 . . ?
N10 C17 H17B 108.8 . . ?
N13 C17 H17A 108.8 . . ?
N13 C17 H17B 108.8 . . ?
N13 C17 N10 113.89(17) . . ?
H18A C18 H18B 107.6 . . ?
N12 C18 H18A 108.7 . . ?
N12 C18 H18B 108.7 . . ?
N12 C18 N15 114.17(17) . . ?
N15 C18 H18A 108.7 . . ?
N15 C18 H18B 108.7 . . ?
N13 C19 N14 108.42(19) . . ?
O4 C19 N13 126.6(2) . . ?
O4 C19 N14 125.0(2) . . ?
C21 C20 H20 111.7 . . ?
N13 C20 H20 111.7 . . ?
N13 C20 C21 102.84(16) . . ?
N13 C20 N15 114.79(17) . . ?
N15 C20 H20 111.7 . . ?
N15 C20 C21 103.43(16) . . ?
C20 C21 H21 111.6 . . ?
N14 C21 C20 103.83(17) . . ?
N14 C21 H21 111.6 . . ?
N14 C21 N16 114.81(18) . . ?
N16 C21 C20 102.91(17) . . ?
N16 C21 H21 111.6 . . ?
N15 C22 N16 108.79(19) . . ?
O8 C22 N15 125.9(2) . . ?
O8 C22 N16 125.3(2) . . ?
H23A C23 H23B 107.7 . . ?
N3 C23 H23A 108.8 13_656 . ?
N3 C23 H23B 108.8 13_656 . ?
N14 C23 H23A 108.8 . . ?
N14 C23 H23B 108.8 . . ?
N14 C23 N3 113.87(18) . 13_656 ?
H24A C24 H24B 107.7 . . ?
N1 C24 H24A 108.9 13_656 . ?
N1 C24 H24B 108.9 13_656 . ?
N1 C24 N16 113.38(18) 13_656 . ?
N16 C24 H24A 108.9 . . ?
N16 C24 H24B 108.9 . . ?
C1 N1 C2 112.14(18) . . ?
C1 N1 C24 121.79(19) . 13_656 ?
C24 N1 C2 122.91(19) 13_656 . ?
C1 N2 C3 112.20(17) . . ?
C1 N2 C5 121.86(18) . . ?
C5 N2 C3 122.27(18) . . ?
C2 N3 C23 122.91(19) . 13_656 ?
C4 N3 C2 112.03(18) . . ?
C4 N3 C23 123.5(2) . 13_656 ?
C3 N4 C6 122.8(2) . . ?
C4 N4 C3 112.76(19) . . ?
C4 N4 C6 122.2(2) . . ?
C7 N5 C5 123.14(18) . . ?
C7 N5 C8 112.42(17) . . ?
C8 N5 C5 122.81(18) . . ?
C7 N6 C9 111.70(17) . . ?
C7 N6 C11 122.55(17) . . ?
C11 N6 C9 123.51(17) . . ?
C6 N7 C8 122.0(2) . . ?
C10 N7 C6 121.5(2) . . ?
C10 N7 C8 111.24(19) . . ?
C9 N8 C12 122.7(2) . . ?
C10 N8 C9 111.6(2) . . ?
C10 N8 C12 123.1(2) . . ?
C11 N9 C14 123.38(17) . . ?
C13 N9 C11 122.30(17) . . ?
C13 N9 C14 111.65(17) . . ?
C13 N10 C15 112.49(17) . . ?
C13 N10 C17 121.64(17) . . ?
C15 N10 C17 122.39(17) . . ?
C14 N11 C12 122.5(2) . . ?
C16 N11 C12 123.35(19) . . ?
C16 N11 C14 112.15(18) . . ?
C16 N12 C15 112.18(18) . . ?
C16 N12 C18 122.86(18) . . ?
C18 N12 C15 122.65(18) . . ?
C19 N13 C17 122.00(18) . . ?
C19 N13 C20 112.71(18) . . ?
C20 N13 C17 122.02(17) . . ?
C19 N14 C21 112.01(18) . . ?
C19 N14 C23 122.49(19) . . ?
C23 N14 C21 123.6(2) . . ?
C18 N15 C20 122.80(18) . . ?
C22 N15 C18 122.64(18) . . ?
C22 N15 C20 112.36(18) . . ?
C22 N16 C21 112.33(18) . . ?
C22 N16 C24 122.37(18) . . ?
C24 N16 C21 122.43(19) . . ?

_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_p_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1953105'
loop_
_audit_author_name
_audit_author_address
'weiwei zhao'
;guizhou university
China
;
_audit_update_record             
;
2019-09-12 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;
_audit_creation_date             2019-09-12
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.07.31 svn.r3643 for OlexSys, GUI svn.r5859)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H48 N32 O16'
_chemical_formula_sum            'C48 H48 N32 O16'
_chemical_formula_weight         1329.18
_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                   29.828(3)
_cell_length_b                   29.828(3)
_cell_length_c                   24.556(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     18920(4)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.633
_cell_measurement_theta_min      2.243
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.050
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6192
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            99576
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         1.781
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4933
_reflns_number_total             7497
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7497
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      1.082
_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)+(0.0786P)²+1.9147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1456
_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
 N4-C4 = N3-C4
 1.362 with sigma of 0.02
3. Rigid bond restraints
 C4, N4
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C4, N3
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
4.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C14(H14), C15(H15), C20(H20), C21(H21)
4.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C11(H11A,H11B), C12(H12A,H12B), C17(H17A,H17B),
 C18(H18A,H18B), C23(H23A,H23B), C24(H24A,H24B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.45936(8) 0.15958(8) -0.00957(8) 0.0519(5) Uani 1 1 d . . . . .
C2 C 0.52321(8) 0.24609(8) -0.00487(9) 0.0577(6) Uani 1 1 d . . . . .
H2 H 0.5469 0.2628 -0.0355 0.069 Uiso 1 1 calc R U . . .
C3 C 0.53968(7) 0.21392(8) 0.02970(9) 0.0552(5) Uani 1 1 d . . . . .
H3 H 0.5724 0.2174 0.0168 0.066 Uiso 1 1 calc R U . . .
C4 C 0.53982(7) 0.27799(8) 0.08372(11) 0.0599(5) Uani 1 1 d D U . . .
C5 C 0.50047(8) 0.11696(8) 0.03797(8) 0.0558(5) Uani 1 1 d . . . . .
H5A H 0.5341 0.1223 0.0272 0.067 Uiso 1 1 calc R U . . .
H5B H 0.4744 0.0873 0.0179 0.067 Uiso 1 1 calc R U . . .
C6 C 0.57315(8) 0.22627(8) 0.12646(9) 0.0621(6) Uani 1 1 d . . . . .
H6A H 0.6031 0.2267 0.1104 0.074 Uiso 1 1 calc R U . . .
H6B H 0.5856 0.2546 0.1523 0.074 Uiso 1 1 calc R U . . .
C7 C 0.45059(8) 0.06262(8) 0.11572(9) 0.0504(5) Uani 1 1 d . . . . .
C8 C 0.53416(8) 0.12922(8) 0.13544(8) 0.0558(5) Uani 1 1 d . . . . .
H8 H 0.5661 0.1310 0.1224 0.067 Uiso 1 1 calc R U . . .
C9 C 0.51177(8) 0.09321(8) 0.18501(8) 0.0559(5) Uani 1 1 d . . . . .
H9 H 0.5323 0.0769 0.1943 0.067 Uiso 1 1 calc R U . . .
C10 C 0.53229(8) 0.17644(9) 0.20929(10) 0.0612(6) Uani 1 1 d . . . . .
C11 C 0.42844(9) 0.00827(8) 0.19685(8) 0.0604(6) Uani 1 1 d . . . . .
H11A H 0.4500 -0.0049 0.2110 0.073 Uiso 1 1 calc R U . . .
H11B H 0.4041 -0.0171 0.1714 0.073 Uiso 1 1 calc R U . . .
C12 C 0.50650(8) 0.11410(10) 0.28445(9) 0.0708(7) Uani 1 1 d . . . . .
H12A H 0.5243 0.1456 0.3058 0.085 Uiso 1 1 calc R U . . .
H12B H 0.5227 0.0935 0.2922 0.085 Uiso 1 1 calc R U . . .
C13 C 0.34764(9) -0.00816(8) 0.24115(9) 0.0587(6) Uani 1 1 d . . . . .
C14 C 0.42123(8) 0.02979(8) 0.29535(8) 0.0562(5) Uani 1 1 d . . . . .
H14 H 0.4391 0.0116 0.3076 0.067 Uiso 1 1 calc R U . . .
C15 C 0.37357(8) 0.01638(8) 0.33024(8) 0.0540(5) Uani 1 1 d . . . . .
H15 H 0.3686 -0.0087 0.3587 0.065 Uiso 1 1 calc R U . . .
C16 C 0.43218(9) 0.10468(9) 0.33676(9) 0.0596(6) Uani 1 1 d . . . . .
C17 C 0.27826(8) -0.03738(8) 0.30844(9) 0.0586(6) Uani 1 1 d . . . . .
H17A H 0.2590 -0.0608 0.2789 0.070 Uiso 1 1 calc R U . . .
H17B H 0.2772 -0.0582 0.3393 0.070 Uiso 1 1 calc R U . . .
C18 C 0.35617(8) 0.07040(9) 0.39723(9) 0.0618(6) Uani 1 1 d . . . . .
H18A H 0.3771 0.1041 0.4139 0.074 Uiso 1 1 calc R U . . .
H18B H 0.3499 0.0444 0.4246 0.074 Uiso 1 1 calc R U . . .
C19 C 0.21026(9) -0.01449(8) 0.29778(11) 0.0644(6) Uani 1 1 d . . . . .
C20 C 0.26079(8) 0.01568(8) 0.37607(9) 0.0555(5) Uani 1 1 d . . . . .
H20 H 0.2577 -0.0079 0.4055 0.067 Uiso 1 1 calc R U . . .
C21 C 0.21693(8) 0.02910(8) 0.37875(9) 0.0613(6) Uani 1 1 d . . . . .
H21 H 0.1946 0.0135 0.4106 0.074 Uiso 1 1 calc R U . . .
C22 C 0.29702(8) 0.10469(8) 0.38650(8) 0.0532(5) Uani 1 1 d . . . . .
C23 C 0.13990(8) 0.00240(8) 0.31737(11) 0.0734(7) Uani 1 1 d . . . . .
H23A H 0.1187 -0.0103 0.3499 0.088 Uiso 1 1 calc R U . . .
H23B H 0.1233 -0.0234 0.2891 0.088 Uiso 1 1 calc R U . . .
C24 C 0.22091(8) 0.11415(9) 0.39951(9) 0.0588(6) Uani 1 1 d . . . . .
H24A H 0.1961 0.0948 0.4279 0.071 Uiso 1 1 calc R U . . .
H24B H 0.2471 0.1466 0.4152 0.071 Uiso 1 1 calc R U . . .
N1 N 0.47174(6) 0.20837(6) -0.02336(7) 0.0560(4) Uani 1 1 d . . . . .
N2 N 0.49726(6) 0.16178(6) 0.02308(7) 0.0547(4) Uani 1 1 d . . . . .
N3 N 0.52465(6) 0.28338(6) 0.03314(8) 0.0644(5) Uani 1 1 d D U . . .
N4 N 0.54480(6) 0.23486(6) 0.08395(7) 0.0557(4) Uani 1 1 d D U . . .
N5 N 0.49321(7) 0.10526(6) 0.09585(7) 0.0549(4) Uani 1 1 d . . . . .
N6 N 0.46050(6) 0.05584(6) 0.16839(7) 0.0546(4) Uani 1 1 d . . . . .
N7 N 0.54354(6) 0.17858(7) 0.15526(7) 0.0576(5) Uani 1 1 d . . . . .
N8 N 0.51339(7) 0.12756(7) 0.22794(7) 0.0611(5) Uani 1 1 d . . . . .
N9 N 0.39998(7) 0.01408(6) 0.24143(7) 0.0552(4) Uani 1 1 d . . . . .
N10 N 0.33127(6) -0.00509(6) 0.29166(7) 0.0533(4) Uani 1 1 d . . . . .
N11 N 0.45318(6) 0.08558(7) 0.30158(7) 0.0596(5) Uani 1 1 d . . . . .
N12 N 0.38502(7) 0.06523(6) 0.35330(7) 0.0565(4) Uani 1 1 d . . . . .
N13 N 0.25360(6) -0.00839(6) 0.32331(7) 0.0564(5) Uani 1 1 d . . . . .
N14 N 0.18926(7) 0.00836(7) 0.32845(8) 0.0671(5) Uani 1 1 d . . . . .
N15 N 0.30729(6) 0.06507(6) 0.38126(7) 0.0561(4) Uani 1 1 d . . . . .
N16 N 0.24515(6) 0.08532(6) 0.38183(7) 0.0552(4) Uani 1 1 d . . . . .
O1 O 0.42098(6) 0.11979(6) -0.02476(6) 0.0702(4) Uani 1 1 d . . . . .
O2 O 0.41115(6) 0.03521(6) 0.09099(6) 0.0685(4) Uani 1 1 d . . . . .
O3 O 0.31955(6) -0.02878(6) 0.20153(6) 0.0763(5) Uani 1 1 d . . . . .
O4 O 0.19263(7) -0.03718(6) 0.25473(8) 0.0848(5) Uani 1 1 d . . . . .
O5 O 0.54759(6) 0.30656(6) 0.12236(7) 0.0807(5) Uani 1 1 d . . . . .
O6 O 0.53931(7) 0.21383(6) 0.23712(7) 0.0818(5) Uani 1 1 d . . . . .
O7 O 0.45154(6) 0.14962(6) 0.35133(7) 0.0788(5) Uani 1 1 d . . . . .
O8 O 0.32949(6) 0.15017(6) 0.39434(6) 0.0681(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 N1 1.353(3) . ?
C1 N2 1.361(2) . ?
C1 O1 1.225(2) . ?
C2 C3 1.534(3) . ?
C2 N1 1.450(3) . ?
C2 N3 1.436(3) . ?
C3 N2 1.442(2) . ?
C3 N4 1.447(3) . ?
C4 N3 1.359(3) . ?
C4 N4 1.367(3) . ?
C4 O5 1.218(3) . ?
C5 N2 1.435(2) . ?
C5 N5 1.454(2) . ?
C6 N4 1.445(3) . ?
C6 N7 1.431(3) . ?
C7 N5 1.362(3) . ?
C7 N6 1.364(3) . ?
C7 O2 1.208(2) . ?
C8 C9 1.538(3) . ?
C8 N5 1.440(3) . ?
C8 N7 1.439(3) . ?
C9 N6 1.429(3) . ?
C9 N8 1.454(3) . ?
C10 N7 1.362(3) . ?
C10 N8 1.353(3) . ?
C10 O6 1.233(2) . ?
C11 N6 1.435(3) . ?
C11 N9 1.448(3) . ?
C12 N8 1.431(3) . ?
C12 N11 1.441(3) . ?
C13 N9 1.357(3) . ?
C13 N10 1.353(3) . ?
C13 O3 1.229(2) . ?
C14 C15 1.532(3) . ?
C14 N9 1.441(3) . ?
C14 N11 1.454(3) . ?
C15 N10 1.446(2) . ?
C15 N12 1.436(2) . ?
C16 N11 1.349(3) . ?
C16 N12 1.369(3) . ?
C16 O7 1.218(2) . ?
C17 N10 1.440(3) . ?
C17 N13 1.435(3) . ?
C18 N12 1.436(3) . ?
C18 N15 1.440(3) . ?
C19 N13 1.364(3) . ?
C19 N14 1.361(3) . ?
C19 O4 1.223(3) . ?
C20 C21 1.549(3) . ?
C20 N13 1.444(3) . ?
C20 N15 1.438(3) . ?
C21 N14 1.442(3) . ?
C21 N16 1.454(2) . ?
C22 N15 1.367(3) . ?
C22 N16 1.359(3) . ?
C22 O8 1.225(2) . ?
C23 N3 1.451(3) 13 ?
C23 N14 1.418(3) . ?
C24 N1 1.435(2) 13 ?
C24 N16 1.440(2) . ?
N1 C24 1.435(2) 13 ?
N3 C23 1.451(3) 13 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 108.79(17) . . ?
O1 C1 N1 125.89(19) . . ?
O1 C1 N2 125.30(19) . . ?
N1 C2 C3 103.53(16) . . ?
N3 C2 C3 103.28(17) . . ?
N3 C2 N1 114.48(16) . . ?
N2 C3 C2 103.27(16) . . ?
N2 C3 N4 114.58(16) . . ?
N4 C3 C2 103.73(16) . . ?
N3 C4 N4 108.3(2) . . ?
O5 C4 N3 126.0(2) . . ?
O5 C4 N4 125.7(2) . . ?
N2 C5 N5 113.69(16) . . ?
N7 C6 N4 114.11(16) . . ?
N5 C7 N6 107.93(18) . . ?
O2 C7 N5 126.2(2) . . ?
O2 C7 N6 125.9(2) . . ?
N5 C8 C9 102.90(16) . . ?
N7 C8 C9 103.96(16) . . ?
N7 C8 N5 114.77(16) . . ?
N6 C9 C8 103.90(16) . . ?
N6 C9 N8 113.71(17) . . ?
N8 C9 C8 103.41(16) . . ?
N8 C10 N7 109.89(19) . . ?
O6 C10 N7 124.8(2) . . ?
O6 C10 N8 125.3(2) . . ?
N6 C11 N9 113.00(16) . . ?
N8 C12 N11 114.20(18) . . ?
N10 C13 N9 109.16(19) . . ?
O3 C13 N9 125.3(2) . . ?
O3 C13 N10 125.5(2) . . ?
N9 C14 C15 103.24(16) . . ?
N9 C14 N11 113.49(16) . . ?
N11 C14 C15 103.38(16) . . ?
N10 C15 C14 103.85(16) . . ?
N12 C15 C14 103.70(16) . . ?
N12 C15 N10 114.83(16) . . ?
N11 C16 N12 108.76(18) . . ?
O7 C16 N11 126.0(2) . . ?
O7 C16 N12 125.2(2) . . ?
N13 C17 N10 113.08(16) . . ?
N12 C18 N15 114.32(17) . . ?
N14 C19 N13 108.75(19) . . ?
O4 C19 N13 126.0(2) . . ?
O4 C19 N14 125.3(2) . . ?
N13 C20 C21 103.41(16) . . ?
N15 C20 C21 103.77(15) . . ?
N15 C20 N13 114.61(17) . . ?
N14 C21 C20 103.23(17) . . ?
N14 C21 N16 114.61(17) . . ?
N16 C21 C20 102.92(16) . . ?
N16 C22 N15 108.91(17) . . ?
O8 C22 N15 125.25(19) . . ?
O8 C22 N16 125.84(19) . . ?
N14 C23 N3 113.48(17) . 13 ?
N1 C24 N16 113.72(17) 13 . ?
C1 N1 C2 111.71(16) . . ?
C1 N1 C24 122.49(17) . 13 ?
C24 N1 C2 122.44(17) 13 . ?
C1 N2 C3 112.23(16) . . ?
C1 N2 C5 123.11(16) . . ?
C5 N2 C3 123.04(16) . . ?
C2 N3 C23 122.57(19) . 13 ?
C4 N3 C2 112.66(17) . . ?
C4 N3 C23 121.82(19) . 13 ?
C4 N4 C3 111.40(18) . . ?
C4 N4 C6 121.24(18) . . ?
C6 N4 C3 122.25(16) . . ?
C7 N5 C5 122.14(17) . . ?
C7 N5 C8 112.68(17) . . ?
C8 N5 C5 123.58(17) . . ?
C7 N6 C9 112.44(17) . . ?
C7 N6 C11 121.44(17) . . ?
C9 N6 C11 123.79(17) . . ?
C6 N7 C8 123.88(18) . . ?
C10 N7 C6 122.90(18) . . ?
C10 N7 C8 111.36(17) . . ?
C10 N8 C9 111.29(18) . . ?
C10 N8 C12 123.69(19) . . ?
C12 N8 C9 123.78(19) . . ?
C13 N9 C11 122.52(17) . . ?
C13 N9 C14 112.03(17) . . ?
C14 N9 C11 122.99(18) . . ?
C13 N10 C15 111.48(18) . . ?
C13 N10 C17 121.99(17) . . ?
C17 N10 C15 122.12(17) . . ?
C12 N11 C14 122.88(18) . . ?
C16 N11 C12 123.10(18) . . ?
C16 N11 C14 111.93(17) . . ?
C15 N12 C18 123.65(17) . . ?
C16 N12 C15 112.10(17) . . ?
C16 N12 C18 122.97(17) . . ?
C17 N13 C20 122.31(16) . . ?
C19 N13 C17 122.66(18) . . ?
C19 N13 C20 111.96(18) . . ?
C19 N14 C21 112.39(18) . . ?
C19 N14 C23 122.69(19) . . ?
C23 N14 C21 123.6(2) . . ?
C20 N15 C18 122.83(17) . . ?
C22 N15 C18 122.08(17) . . ?
C22 N15 C20 112.07(16) . . ?
C22 N16 C21 111.97(16) . . ?
C22 N16 C24 121.71(17) . . ?
C24 N16 C21 122.05(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
