# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_gn-hs741
_database_code_depnum_ccdc_archive 'CCDC 2088259'
loop_
_audit_author_name
_audit_author_address
'Qianqian Xu'
;East China University of Technology
China
;
_audit_update_record             
;
2021-06-06 deposited with the CCDC.	2021-08-17 downloaded from the CCDC.
;
_audit_creation_date             2021-05-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'H2 O, C43 H27 N5'
_chemical_formula_sum            'C43 H29 N5 O'
_chemical_formula_weight         631.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.6292(2)
_cell_length_b                   16.8330(2)
_cell_length_c                   13.8165(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.900(2)
_cell_angle_gamma                90
_cell_volume                     3438.96(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10395
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.9980
_cell_measurement_theta_min      2.9830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
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    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24582
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.943
_diffrn_reflns_theta_min         2.989
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     40.00 105.00   0.50    0.05    --   48.70  74.00-106.00  130
  2  ω     98.00 125.00   0.50    0.17    --  103.25  45.00-180.00   54
  3  ω    129.00 164.00   0.50    0.17    --  103.25  74.00-106.00   70
  4  ω     91.00 178.00   0.50    0.17    --  103.25  15.00-150.00  174
  5  ω     52.00  78.00   0.50    0.17    --  103.25 -77.00 -90.00   52
  6  ω     34.00  66.00   0.50    0.17    --  103.25 -61.00 -30.00   64
  7  ω     31.00  75.00   0.50    0.17    --  103.25 -61.00  60.00   88
  8  ω     31.00  65.00   0.50    0.17    --  103.25 -61.00 120.00   68
  9  ω     50.00  95.00   0.50    0.17    --  103.25 -74.00 125.00   90
 10  ω     47.00  72.00   0.50    0.17    --  103.25 -61.00 150.00   50
 11  ω    -23.00  63.00   0.50    0.05    --   48.70 -74.00 125.00  172
 12  ω     31.00  62.00   0.50    0.17    --  103.25 -61.00 -90.00   62
 13  ω    -38.00  23.00   0.50    0.05    --  -48.70  74.00-106.00  122
 14  ω    -67.00 -28.00   0.50    0.17    -- -101.00  61.00-120.00   78
 15  ω    -89.00 -28.00   0.50    0.17    -- -101.00  74.00-106.00  122
 16  ω      1.00  27.00   0.50    0.05    --  -48.70  19.00  60.00   52
 17  ω    -68.00 -43.00   0.50    0.17    -- -101.00  61.00  90.00   50
 18  ω   -174.00 -87.00   0.50    0.17    -- -101.00 -15.00  30.00  174
 19  ω   -158.00 -81.00   0.50    0.17    -- -101.00 -74.00 125.00  154
 20  ω    -98.00 -73.00   0.50    0.05    --  -48.70 -74.00 125.00   50
 21  ω   -174.00 -88.00   0.50    0.17    -- -101.00 -30.00   0.00  172
 22  ω   -167.00-122.00   0.50    0.17    -- -101.00 -45.00-180.00   90
 23  ω   -116.00 -76.00   0.50    0.05    --  -48.70-125.00 -90.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0449622000
_diffrn_orient_matrix_UB_12      -0.0730948000
_diffrn_orient_matrix_UB_13      -0.0630554000
_diffrn_orient_matrix_UB_21      0.0825142000
_diffrn_orient_matrix_UB_22      -0.0104926000
_diffrn_orient_matrix_UB_23      -0.0366857000
_diffrn_orient_matrix_UB_31      0.0449608000
_diffrn_orient_matrix_UB_32      -0.0540036000
_diffrn_orient_matrix_UB_33      0.0926198000
_diffrn_oxdiff_digest_frames     
;
01c15b953a1efca3e7ff187e022a1ee1b60221864cd
;
_diffrn_oxdiff_digest_hkl        
;
01e80f6eb396bc1ccd7bdb88dade64edda3b70
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5385
_reflns_number_total             6846
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6846
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      1.063
_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)+(0.0935P)²+0.4048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1568
_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,H) groups
2.a Free rotating group:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
  C26(H26), C27(H27), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34),
 C39(H39), C40(H40), C41(H41), C42(H42)
;
_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
O1 O 0.03384(15) 0.41602(16) 0.0241(2) 0.1364(8) Uani 1 1 d . . . . .
H1A H 0.088653 0.421284 0.061617 0.205 Uiso 1 1 d G . . . .
H1B H 0.012180 0.462752 0.018844 0.205 Uiso 1 1 d G . . . .
N1 N 0.57266(8) 0.19002(7) 0.74592(10) 0.0471(3) Uani 1 1 d . . . . .
N2 N 0.55347(9) 0.07045(8) 0.83123(10) 0.0505(3) Uani 1 1 d . . . . .
N3 N 0.36647(9) 0.29589(8) 0.36071(10) 0.0505(3) Uani 1 1 d . . . . .
N4 N 0.32959(9) 0.42532(8) 0.40760(9) 0.0494(3) Uani 1 1 d . . . . .
N5 N 0.20089(9) 0.42531(9) 0.20369(10) 0.0539(3) Uani 1 1 d . . . . .
C1 C 0.65584(10) 0.21817(9) 0.81740(11) 0.0470(3) Uani 1 1 d . . . . .
C2 C 0.73559(11) 0.18052(11) 0.82303(13) 0.0569(4) Uani 1 1 d . . . . .
H2 H 0.734905 0.136306 0.782430 0.068 Uiso 1 1 calc R . . . .
C3 C 0.81709(11) 0.20872(11) 0.88949(14) 0.0596(4) Uani 1 1 d . . . . .
C4 C 0.81607(11) 0.27572(10) 0.94816(13) 0.0525(4) Uani 1 1 d . . . . .
H4 H 0.870554 0.295435 0.991664 0.063 Uiso 1 1 calc R . . . .
C5 C 0.73589(10) 0.31418(9) 0.94370(11) 0.0458(3) Uani 1 1 d . . . . .
C6 C 0.65493(10) 0.28390(9) 0.87708(12) 0.0465(3) Uani 1 1 d . . . . .
H6 H 0.600312 0.308020 0.872888 0.056 Uiso 1 1 calc R . . . .
C7 C 0.90184(13) 0.16514(14) 0.8983(2) 0.0833(7) Uani 1 1 d . . . . .
C8 C 0.91832(18) 0.1309(2) 0.8190(3) 0.1291(14) Uani 1 1 d . . . . .
H8 H 0.874952 0.136151 0.754777 0.155 Uiso 1 1 calc R . . . .
C9 C 0.9944(2) 0.0887(3) 0.8259(4) 0.1555(19) Uani 1 1 d . . . . .
H9 H 1.002470 0.068823 0.766664 0.187 Uiso 1 1 calc R . . . .
C10 C 1.0553(2) 0.0759(3) 0.9126(5) 0.174(2) Uani 1 1 d . . . . .
H10 H 1.107882 0.048718 0.915438 0.208 Uiso 1 1 calc R . . . .
C11 C 1.04256(19) 0.1031(2) 1.0036(3) 0.1332(13) Uani 1 1 d . . . . .
H11 H 1.084253 0.091390 1.067204 0.160 Uiso 1 1 calc R . . . .
C12 C 0.96494(16) 0.14829(18) 0.9951(2) 0.1015(8) Uani 1 1 d . . . . .
H12 H 0.955102 0.167288 1.053771 0.122 Uiso 1 1 calc R . . . .
C13 C 0.73608(11) 0.38441(9) 1.00921(11) 0.0477(3) Uani 1 1 d . . . . .
C14 C 0.66407(13) 0.39995(11) 1.04469(14) 0.0579(4) Uani 1 1 d . . . . .
H14 H 0.614386 0.366079 1.026862 0.070 Uiso 1 1 calc R . . . .
C15 C 0.66532(15) 0.46520(12) 1.10623(15) 0.0680(5) Uani 1 1 d . . . . .
H15 H 0.616515 0.474676 1.129203 0.082 Uiso 1 1 calc R . . . .
C16 C 0.73764(16) 0.51580(12) 1.13351(15) 0.0714(5) Uani 1 1 d . . . . .
H16 H 0.738569 0.559113 1.175624 0.086 Uiso 1 1 calc R . . . .
C17 C 0.80910(15) 0.50202(12) 1.09802(16) 0.0733(5) Uani 1 1 d . . . . .
H17 H 0.858045 0.536712 1.115471 0.088 Uiso 1 1 calc R . . . .
C18 C 0.80868(13) 0.43704(11) 1.03667(14) 0.0610(4) Uani 1 1 d . . . . .
H18 H 0.857506 0.428390 1.013457 0.073 Uiso 1 1 calc R . . . .
C19 C 0.52870(10) 0.11970(8) 0.75203(11) 0.0433(3) Uani 1 1 d . . . . .
C20 C 0.50046(12) 0.00598(9) 0.82038(13) 0.0534(4) Uani 1 1 d . . . . .
H20 H 0.514649 -0.030430 0.873874 0.064 Uiso 1 1 calc R . . . .
C21 C 0.42638(12) -0.01011(9) 0.73548(13) 0.0533(4) Uani 1 1 d . . . . .
H21 H 0.393222 -0.056407 0.732817 0.064 Uiso 1 1 calc R . . . .
C22 C 0.40163(11) 0.04273(9) 0.65447(12) 0.0482(3) Uani 1 1 d . . . . .
H22 H 0.351420 0.033385 0.597169 0.058 Uiso 1 1 calc R . . . .
C23 C 0.45423(10) 0.10998(8) 0.66172(11) 0.0418(3) Uani 1 1 d . . . . .
C24 C 0.45526(9) 0.17742(8) 0.59710(11) 0.0422(3) Uani 1 1 d . . . . .
C25 C 0.52948(10) 0.22467(9) 0.65126(11) 0.0434(3) Uani 1 1 d . . . . .
C26 C 0.55257(10) 0.29284(9) 0.60931(12) 0.0492(4) Uani 1 1 d . . . . .
H26 H 0.602395 0.323199 0.645447 0.059 Uiso 1 1 calc R . . . .
C27 C 0.49922(11) 0.31416(10) 0.51218(12) 0.0512(4) Uani 1 1 d . . . . .
H27 H 0.513788 0.359193 0.481782 0.061 Uiso 1 1 calc R . . . .
C28 C 0.42359(10) 0.26915(9) 0.45874(11) 0.0472(3) Uani 1 1 d . . . . .
C29 C 0.40123(10) 0.20059(9) 0.50016(11) 0.0463(3) Uani 1 1 d . . . . .
H29 H 0.351084 0.170657 0.463870 0.056 Uiso 1 1 calc R . . . .
C30 C 0.33490(11) 0.24932(10) 0.27198(12) 0.0500(4) Uani 1 1 d . . . . .
C31 C 0.36502(13) 0.17562(11) 0.25207(15) 0.0596(4) Uani 1 1 d . . . . .
H31 H 0.410836 0.148787 0.301372 0.071 Uiso 1 1 calc R . . . .
C32 C 0.32432(14) 0.14364(13) 0.15613(16) 0.0698(5) Uani 1 1 d . . . . .
H32 H 0.343092 0.094125 0.140919 0.084 Uiso 1 1 calc R . . . .
C33 C 0.25623(15) 0.18322(13) 0.08178(16) 0.0736(5) Uani 1 1 d . . . . .
H33 H 0.230413 0.159890 0.017920 0.088 Uiso 1 1 calc R . . . .
C34 C 0.22645(13) 0.25623(13) 0.10109(14) 0.0651(5) Uani 1 1 d . . . . .
H34 H 0.180715 0.282613 0.051137 0.078 Uiso 1 1 calc R . . . .
C35 C 0.26621(11) 0.28994(10) 0.19709(12) 0.0517(4) Uani 1 1 d . . . . .
C36 C 0.25542(11) 0.36561(10) 0.24137(11) 0.0489(4) Uani 1 1 d . . . . .
C37 C 0.31923(10) 0.36696(9) 0.34323(11) 0.0462(3) Uani 1 1 d . . . . .
C38 C 0.27475(11) 0.48923(9) 0.36872(12) 0.0492(4) Uani 1 1 d . . . . .
C39 C 0.28246(13) 0.55737(11) 0.42978(14) 0.0600(4) Uani 1 1 d . . . . .
H39 H 0.323225 0.557916 0.495975 0.072 Uiso 1 1 calc R . . . .
C40 C 0.23088(15) 0.62232(12) 0.39284(17) 0.0724(5) Uani 1 1 d . . . . .
H40 H 0.237314 0.667271 0.433719 0.087 Uiso 1 1 calc R . . . .
C41 C 0.16796(16) 0.62260(13) 0.29385(18) 0.0780(6) Uani 1 1 d . . . . .
H41 H 0.133078 0.667602 0.269617 0.094 Uiso 1 1 calc R . . . .
C42 C 0.15777(14) 0.55742(12) 0.23323(15) 0.0693(5) Uani 1 1 d . . . . .
H42 H 0.115181 0.557884 0.168098 0.083 Uiso 1 1 calc R . . . .
C43 C 0.21088(11) 0.48923(10) 0.26780(12) 0.0523(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
N1 C1 1.4345(19) . ?
N1 C19 1.3848(19) . ?
N1 C25 1.3909(19) . ?
N2 C19 1.3267(19) . ?
N2 C20 1.344(2) . ?
N3 C28 1.4321(19) . ?
N3 C30 1.403(2) . ?
N3 C37 1.385(2) . ?
N4 C37 1.300(2) . ?
N4 C38 1.372(2) . ?
N5 C36 1.311(2) . ?
N5 C43 1.370(2) . ?
C1 C2 1.378(2) . ?
C1 C6 1.383(2) . ?
C2 C3 1.390(2) . ?
C3 C4 1.392(2) . ?
C3 C7 1.484(3) . ?
C4 C5 1.394(2) . ?
C5 C6 1.398(2) . ?
C5 C13 1.488(2) . ?
C7 C8 1.335(4) . ?
C7 C12 1.409(4) . ?
C8 C9 1.362(4) . ?
C9 C10 1.284(6) . ?
C10 C11 1.411(6) . ?
C11 C12 1.404(4) . ?
C13 C14 1.390(2) . ?
C13 C18 1.392(2) . ?
C14 C15 1.385(3) . ?
C15 C16 1.367(3) . ?
C16 C17 1.377(3) . ?
C17 C18 1.383(3) . ?
C19 C23 1.413(2) . ?
C20 C21 1.382(2) . ?
C21 C22 1.383(2) . ?
C22 C23 1.384(2) . ?
C23 C24 1.448(2) . ?
C24 C25 1.406(2) . ?
C24 C29 1.388(2) . ?
C25 C26 1.385(2) . ?
C26 C27 1.378(2) . ?
C27 C28 1.397(2) . ?
C28 C29 1.382(2) . ?
C30 C31 1.386(2) . ?
C30 C35 1.404(2) . ?
C31 C32 1.380(3) . ?
C32 C33 1.387(3) . ?
C33 C34 1.371(3) . ?
C34 C35 1.390(2) . ?
C35 C36 1.446(2) . ?
C36 C37 1.438(2) . ?
C38 C39 1.406(2) . ?
C38 C43 1.428(2) . ?
C39 C40 1.356(3) . ?
C40 C41 1.402(3) . ?
C41 C42 1.358(3) . ?
C42 C43 1.406(2) . ?

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
C19 N1 C1 126.67(12) . . ?
C19 N1 C25 108.45(12) . . ?
C25 N1 C1 124.36(13) . . ?
C19 N2 C20 114.08(13) . . ?
C30 N3 C28 125.87(13) . . ?
C37 N3 C28 124.75(13) . . ?
C37 N3 C30 108.26(12) . . ?
C37 N4 C38 113.65(13) . . ?
C36 N5 C43 114.96(13) . . ?
C2 C1 N1 119.24(14) . . ?
C2 C1 C6 121.21(14) . . ?
C6 C1 N1 119.53(14) . . ?
C1 C2 C3 119.92(15) . . ?
C2 C3 C4 118.71(15) . . ?
C2 C3 C7 119.19(16) . . ?
C4 C3 C7 122.07(16) . . ?
C3 C4 C5 122.02(15) . . ?
C4 C5 C6 117.96(14) . . ?
C4 C5 C13 121.15(14) . . ?
C6 C5 C13 120.88(14) . . ?
C1 C6 C5 120.17(14) . . ?
C8 C7 C3 123.4(2) . . ?
C8 C7 C12 115.5(2) . . ?
C12 C7 C3 120.6(2) . . ?
C7 C8 C9 124.3(3) . . ?
C10 C9 C8 121.3(4) . . ?
C9 C10 C11 120.0(3) . . ?
C12 C11 C10 117.9(4) . . ?
C11 C12 C7 120.6(3) . . ?
C14 C13 C5 121.44(15) . . ?
C14 C13 C18 117.76(16) . . ?
C18 C13 C5 120.81(15) . . ?
C15 C14 C13 120.90(18) . . ?
C16 C15 C14 120.61(18) . . ?
C15 C16 C17 119.36(18) . . ?
C16 C17 C18 120.55(19) . . ?
C17 C18 C13 120.81(18) . . ?
N1 C19 C23 109.15(12) . . ?
N2 C19 N1 124.50(13) . . ?
N2 C19 C23 126.34(14) . . ?
N2 C20 C21 124.73(15) . . ?
C20 C21 C22 119.91(15) . . ?
C21 C22 C23 117.63(15) . . ?
C19 C23 C24 106.46(12) . . ?
C22 C23 C19 117.31(13) . . ?
C22 C23 C24 136.22(14) . . ?
C25 C24 C23 106.71(12) . . ?
C29 C24 C23 133.69(14) . . ?
C29 C24 C25 119.60(13) . . ?
N1 C25 C24 109.20(13) . . ?
C26 C25 N1 128.90(14) . . ?
C26 C25 C24 121.87(13) . . ?
C27 C26 C25 117.75(14) . . ?
C26 C27 C28 120.99(14) . . ?
C27 C28 N3 119.41(14) . . ?
C29 C28 N3 119.35(14) . . ?
C29 C28 C27 121.21(14) . . ?
C28 C29 C24 118.53(14) . . ?
N3 C30 C35 109.91(14) . . ?
C31 C30 N3 128.87(16) . . ?
C31 C30 C35 121.17(16) . . ?
C32 C31 C30 117.34(18) . . ?
C31 C32 C33 121.89(19) . . ?
C34 C33 C32 120.93(18) . . ?
C33 C34 C35 118.46(19) . . ?
C30 C35 C36 106.45(14) . . ?
C34 C35 C30 120.21(17) . . ?
C34 C35 C36 133.28(17) . . ?
N5 C36 C35 131.05(14) . . ?
N5 C36 C37 122.14(15) . . ?
C37 C36 C35 106.81(14) . . ?
N3 C37 C36 108.57(13) . . ?
N4 C37 N3 126.32(13) . . ?
N4 C37 C36 125.11(15) . . ?
N4 C38 C39 118.92(14) . . ?
N4 C38 C43 122.21(15) . . ?
C39 C38 C43 118.87(15) . . ?
C40 C39 C38 120.46(18) . . ?
C39 C40 C41 120.89(19) . . ?
C42 C41 C40 120.26(19) . . ?
C41 C42 C43 120.77(19) . . ?
N5 C43 C38 121.90(15) . . ?
N5 C43 C42 119.36(15) . . ?
C42 C43 C38 118.74(16) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.077 0.207 0.279 90.3 10.6 ?
2 0.077 0.293 0.779 90.3 10.6 ?
3 -0.077 0.707 0.221 90.3 10.6 ?
4 -0.077 0.793 0.721 90.3 10.6 ?
5 0.210 -0.008 0.115 15.0 0.4 ?
6 0.210 0.508 0.615 15.0 0.4 ?
7 0.790 0.008 0.885 15.0 0.4 ?
8 0.790 0.492 0.385 15.0 0.4 ?

_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 1.247
_oxdiff_exptl_absorpt_empirical_full_min 0.704
