# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_2tpa-ptcf
_database_code_depnum_ccdc_archive 'CCDC 2341290'
loop_
_audit_author_name
_audit_author_address
'GONG JIANYE'
;Inner Mongolia University
China
;
_audit_update_record             
;
2024-03-19 deposited with the CCDC.	2024-08-15 downloaded from the CCDC.
;
_audit_creation_date             2024-02-24
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H41 N5 O2'
_chemical_formula_sum            'C56 H41 N5 O2'
_chemical_formula_weight         815.94
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.17742(9)
_cell_length_b                   14.91873(16)
_cell_length_c                   17.25327(19)
_cell_angle_alpha                67.1553(10)
_cell_angle_beta                 86.4455(8)
_cell_angle_gamma                80.1926(8)
_cell_volume                     2378.85(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18984
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.3040
_cell_measurement_theta_min      2.7790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light black'
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31645
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.533
_diffrn_reflns_theta_min         2.779
_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 0.997
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     56.00  82.00   0.50    0.29    --  104.75 -77.00 120.00   52
  2  ω    -24.00  45.00   0.50    0.20    --   48.13 -38.00  90.00  138
  3  ω     -7.00  24.00   0.50    0.20    --   48.13 -19.00 -30.00   62
  4  ω     36.00  63.00   0.50    0.29    --  104.75 -57.00  60.00   54
  5  ω     36.00  61.00   0.50    0.29    --  104.75 -57.00 -30.00   50
  6  ω    -23.00  62.00   0.50    0.20    --   48.13 -57.00-150.00  170
  7  ω     33.00  66.00   0.50    0.29    --  104.75 -57.00-120.00   66
  8  ω     36.00  66.00   0.50    0.29    --  104.75 -57.00-150.00   60
  9  ω     43.00  68.00   0.50    0.29    --  104.75 -57.00-180.00   50
 10  ω     76.00 102.00   0.50    0.29    --  104.75 -99.00-150.00   52
 11  ω     62.00 111.00   0.50    0.29    --  104.75-125.00-180.00   98
 12  ω     53.00 111.00   0.50    0.29    --  104.75-125.00-150.00  116
 13  ω     46.00  72.00   0.50    0.29    --  104.75 -99.00-150.00   52
 14  ω     22.00  73.00   0.50    0.20    --   48.13-110.00 -35.00  102
 15  ω     48.00  74.00   0.50    0.29    --  104.75-110.00 -35.00   52
 16  ω     62.00  99.00   0.50    0.29    --  104.75 -99.00 -90.00   74
 17  ω     79.00 104.00   0.50    0.29    --  104.75 -99.00 -60.00   50
 18  ω     41.00 103.00   0.50    0.29    --  104.75 -99.00 -30.00  124
 19  ω     49.00 110.00   0.50    0.29    --  104.75-125.00 150.00  122
 20  ω     36.00 108.00   0.50    0.29    --  104.75-107.00  41.18  144
 21  ω     94.00 165.00   0.50    0.29    --  104.75  38.00-150.00  142
 22  ω     88.00 157.00   0.50    0.29    --  104.75 110.00  58.00  138
 23  ω     94.00 171.00   0.50    0.29    --  104.75  38.00 150.00  154
 24  ω     30.00  85.00   0.50    0.20    --   48.13  77.00  60.00  110
 25  ω    -92.00 -66.00   0.50    0.29    -- -104.00  77.00  60.00   52
 26  ω    -64.00 -35.00   0.50    0.29    -- -104.00  57.00  90.00   58
 27  ω    -64.00 -33.00   0.50    0.29    -- -104.00  57.00 120.00   62
 28  ω    -60.00 -35.00   0.50    0.29    -- -104.00  77.00  60.00   50
 29  ω    -63.00 -32.00   0.50    0.29    -- -104.00  57.00-180.00   62
 30  ω   -103.00 -65.00   0.50    0.29    -- -104.00 110.00  58.00   76
 31  ω    -79.00 -54.00   0.50    0.29    -- -104.00 142.00 116.50   50
 32  ω   -124.00 -89.00   0.50    0.29    -- -104.00 142.00 116.50   70
 33  ω   -102.00 -52.00   0.50    0.29    -- -104.00 125.00-150.00  100
 34  ω    -87.00 -60.00   0.50    0.20    --  -48.13 125.00 -90.00   54
 35  ω    -43.00 -17.00   0.50    0.20    --  -48.13 125.00 -90.00   52
 36  ω    -81.00  -4.00   0.50    0.20    --  -48.13 110.00  58.00  154
 37  ω   -169.00 -97.00   0.50    0.29    -- -104.00 -38.00 -30.00  144
 38  ω   -175.00 -93.00   0.50    0.29    -- -104.00 -38.00  30.00  164
 39  ω   -167.00 -96.00   0.50    0.29    -- -104.00 -99.00 120.00  142
 40  ω   -124.00 -94.00   0.50    0.29    -- -104.00-110.00 -35.00   60
 41  ω    -99.00 -34.00   0.50    0.20    --  -48.13 -57.00 -30.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0332497000
_diffrn_orient_matrix_UB_12      -0.0257929000
_diffrn_orient_matrix_UB_13      0.0928546000
_diffrn_orient_matrix_UB_21      -0.0031088000
_diffrn_orient_matrix_UB_22      -0.1094993000
_diffrn_orient_matrix_UB_23      0.0194053000
_diffrn_orient_matrix_UB_31      0.1499434000
_diffrn_orient_matrix_UB_32      -0.0150415000
_diffrn_orient_matrix_UB_33      -0.0197364000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8335
_reflns_number_total             9674
_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 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.134
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.033
_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     570
_refine_ls_number_reflns         9674
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0595P)²+0.2594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1184
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C24(H24), C26(H26), C27(H27), C29(H29), C30(H30), C32(H32), C33(H33),
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43),
  C44(H44), C45(H45), C46(H46)
2.b Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C56(H56A,H56B,H56C)
;
_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
O1 O 0.77584(8) 0.51694(6) 0.50496(5) 0.04572(18) Uani 1 1 d . . . . .
O2 O 0.78829(7) 0.59365(7) 0.91400(5) 0.04889(19) Uani 1 1 d . . . . .
N1 N 0.45862(9) 0.10513(7) 0.36730(7) 0.0491(2) Uani 1 1 d . . . . .
N2 N 1.20568(13) 0.89319(8) 0.11536(7) 0.0629(3) Uani 1 1 d . . . . .
N3 N 1.09564(11) 0.53712(10) 0.71431(8) 0.0655(3) Uani 1 1 d . . . . .
N4 N 1.23399(15) 0.63929(19) 0.83417(11) 0.1206(8) Uani 1 1 d . . . . .
N5 N 0.97618(14) 0.65645(12) 1.03869(8) 0.0780(4) Uani 1 1 d . . . . .
C1 C 0.32059(11) 0.09802(8) 0.37345(7) 0.0454(2) Uani 1 1 d . . . . .
C2 C 0.22646(12) 0.18272(10) 0.34557(9) 0.0570(3) Uani 1 1 d . . . . .
H2 H 0.254212 0.243996 0.323269 0.068 Uiso 1 1 calc R U . . .
C3 C 0.09212(14) 0.17730(13) 0.35049(11) 0.0748(4) Uani 1 1 d . . . . .
H3 H 0.030019 0.234815 0.332410 0.090 Uiso 1 1 calc R U . . .
C4 C 0.04953(16) 0.08718(15) 0.38204(13) 0.0865(5) Uani 1 1 d . . . . .
H4 H -0.040990 0.083390 0.384320 0.104 Uiso 1 1 calc R U . . .
C5 C 0.14227(16) 0.00284(13) 0.41013(12) 0.0797(5) Uani 1 1 d . . . . .
H5 H 0.113847 -0.058210 0.431590 0.096 Uiso 1 1 calc R U . . .
C6 C 0.27699(14) 0.00726(10) 0.40702(9) 0.0597(3) Uani 1 1 d . . . . .
H6 H 0.338471 -0.050440 0.427367 0.072 Uiso 1 1 calc R U . . .
C7 C 0.55239(12) 0.03263(8) 0.35058(7) 0.0482(3) Uani 1 1 d . . . . .
C8 C 0.67941(13) 0.00417(10) 0.38530(9) 0.0614(3) Uani 1 1 d . . . . .
H8 H 0.705821 0.034487 0.418438 0.074 Uiso 1 1 calc R U . . .
C9 C 0.76701(16) -0.06947(13) 0.37064(12) 0.0810(5) Uani 1 1 d . . . . .
H9 H 0.852606 -0.087556 0.393309 0.097 Uiso 1 1 calc R U . . .
C10 C 0.7288(2) -0.11592(13) 0.32306(13) 0.0917(6) Uani 1 1 d . . . . .
H10 H 0.787259 -0.166490 0.314691 0.110 Uiso 1 1 calc R U . . .
C11 C 0.6049(2) -0.08747(13) 0.28823(12) 0.0876(5) Uani 1 1 d . . . . .
H11 H 0.579100 -0.118507 0.255504 0.105 Uiso 1 1 calc R U . . .
C12 C 0.51671(16) -0.01310(11) 0.30079(9) 0.0654(3) Uani 1 1 d . . . . .
H12 H 0.432849 0.006359 0.275621 0.078 Uiso 1 1 calc R U . . .
C13 C 0.50407(11) 0.17792(8) 0.38818(7) 0.0436(2) Uani 1 1 d . . . . .
C14 C 0.44851(11) 0.20064(9) 0.45559(7) 0.0474(3) Uani 1 1 d . . . . .
H14 H 0.378732 0.169825 0.485627 0.057 Uiso 1 1 calc R U . . .
C15 C 0.49614(12) 0.26839(9) 0.47805(7) 0.0483(3) Uani 1 1 d . . . . .
H15 H 0.458107 0.282262 0.523375 0.058 Uiso 1 1 calc R U . . .
C16 C 0.60048(11) 0.31673(9) 0.43413(7) 0.0452(2) Uani 1 1 d . . . . .
C17 C 0.60515(12) 0.22758(9) 0.34258(8) 0.0509(3) Uani 1 1 d . . . . .
H17 H 0.641541 0.214877 0.296395 0.061 Uiso 1 1 calc R U . . .
C18 C 0.65206(12) 0.29571(10) 0.36531(8) 0.0519(3) Uani 1 1 d . . . . .
H18 H 0.719614 0.328236 0.333914 0.062 Uiso 1 1 calc R U . . .
C19 C 0.65782(11) 0.38536(9) 0.45864(7) 0.0478(3) Uani 1 1 d . . . . .
H19 H 0.718462 0.421081 0.422130 0.057 Uiso 1 1 calc R U . . .
C20 C 0.62949(12) 0.40042(9) 0.52951(8) 0.0496(3) Uani 1 1 d . . . . .
H20 H 0.564637 0.367206 0.563661 0.060 Uiso 1 1 calc R U . . .
C21 C 0.68877(11) 0.46280(9) 0.55887(7) 0.0450(2) Uani 1 1 d . . . . .
C22 C 0.66457(11) 0.46628(9) 0.63552(7) 0.0490(3) Uani 1 1 d . . . . .
H22 H 0.600859 0.431471 0.669488 0.059 Uiso 1 1 calc R U . . .
C23 C 0.73313(10) 0.52128(9) 0.66596(7) 0.0439(2) Uani 1 1 d . . . . .
C24 C 0.82219(11) 0.57665(8) 0.60784(7) 0.0437(2) Uani 1 1 d . . . . .
H24 H 0.869487 0.615139 0.623484 0.052 Uiso 1 1 calc R U . . .
C25 C 0.84000(10) 0.57473(8) 0.52962(7) 0.0423(2) Uani 1 1 d . . . . .
C26 C 0.92266(11) 0.63321(9) 0.46643(7) 0.0473(2) Uani 1 1 d . . . . .
H26 H 0.970273 0.672186 0.481239 0.057 Uiso 1 1 calc R U . . .
C27 C 0.93689(11) 0.63625(8) 0.38769(7) 0.0464(2) Uani 1 1 d . . . . .
H27 H 0.893074 0.594062 0.374579 0.056 Uiso 1 1 calc R U . . .
C28 C 1.01366(11) 0.69861(8) 0.32074(7) 0.0468(2) Uani 1 1 d . . . . .
C29 C 1.00010(13) 0.70462(9) 0.23867(8) 0.0526(3) Uani 1 1 d . . . . .
H29 H 0.947217 0.664725 0.229290 0.063 Uiso 1 1 calc R U . . .
C30 C 1.06209(14) 0.76739(10) 0.17126(8) 0.0558(3) Uani 1 1 d . . . . .
H30 H 1.049325 0.769981 0.117476 0.067 Uiso 1 1 calc R U . . .
C31 C 1.14418(13) 0.82734(9) 0.18305(8) 0.0528(3) Uani 1 1 d . . . . .
C32 C 1.16280(13) 0.81913(10) 0.26560(8) 0.0576(3) Uani 1 1 d . . . . .
H32 H 1.219861 0.856054 0.275542 0.069 Uiso 1 1 calc R U . . .
C33 C 1.09801(12) 0.75735(10) 0.33203(8) 0.0539(3) Uani 1 1 d . . . . .
H33 H 1.110660 0.754587 0.385883 0.065 Uiso 1 1 calc R U . . .
C34 C 1.25269(14) 0.97560(9) 0.12024(8) 0.0570(3) Uani 1 1 d . . . . .
C35 C 1.17276(18) 1.04103(12) 0.14790(12) 0.0783(4) Uani 1 1 d . . . . .
H35 H 1.088195 1.029575 0.168947 0.094 Uiso 1 1 calc R U . . .
C36 C 1.2206(3) 1.12517(14) 0.14389(14) 0.1054(7) Uani 1 1 d . . . . .
H36 H 1.167768 1.170379 0.162209 0.126 Uiso 1 1 calc R U . . .
C37 C 1.3459(4) 1.14095(18) 0.11284(14) 0.1248(10) Uani 1 1 d . . . . .
H37 H 1.376942 1.197497 0.109419 0.150 Uiso 1 1 calc R U . . .
C38 C 1.4239(3) 1.0755(2) 0.08739(13) 0.1154(8) Uani 1 1 d . . . . .
H38 H 1.508698 1.086756 0.066770 0.138 Uiso 1 1 calc R U . . .
C39 C 1.37925(17) 0.99226(14) 0.09164(10) 0.0775(4) Uani 1 1 d . . . . .
H39 H 1.434724 0.946560 0.075110 0.093 Uiso 1 1 calc R U . . .
C40 C 1.21112(13) 0.88931(10) 0.03365(9) 0.0579(3) Uani 1 1 d . . . . .
C41 C 1.16669(15) 0.97399(12) -0.03533(10) 0.0675(4) Uani 1 1 d . . . . .
H41 H 1.131207 1.031780 -0.027853 0.081 Uiso 1 1 calc R U . . .
C42 C 1.17493(17) 0.97279(15) -0.11494(11) 0.0790(4) Uani 1 1 d . . . . .
H42 H 1.145441 1.029947 -0.160995 0.095 Uiso 1 1 calc R U . . .
C43 C 1.22646(18) 0.88766(16) -0.12676(11) 0.0819(5) Uani 1 1 d . . . . .
H43 H 1.231689 0.887103 -0.180585 0.098 Uiso 1 1 calc R U . . .
C44 C 1.27029(18) 0.80323(14) -0.05843(11) 0.0789(5) Uani 1 1 d . . . . .
H44 H 1.304293 0.745389 -0.066206 0.095 Uiso 1 1 calc R U . . .
C45 C 1.26409(17) 0.80380(11) 0.02211(10) 0.0698(4) Uani 1 1 d . . . . .
H45 H 1.295422 0.746937 0.067938 0.084 Uiso 1 1 calc R U . . .
C46 C 0.70208(11) 0.52078(9) 0.74660(7) 0.0488(3) Uani 1 1 d . . . . .
H46 H 0.624098 0.496143 0.768931 0.059 Uiso 1 1 calc R U . . .
C47 C 0.76651(10) 0.55030(8) 0.79883(7) 0.0405(2) Uani 1 1 d . . . . .
C48 C 0.89503(10) 0.56997(8) 0.80226(6) 0.0395(2) Uani 1 1 d . . . . .
C49 C 1.00697(11) 0.55247(9) 0.75391(7) 0.0455(2) Uani 1 1 d . . . . .
C50 C 0.90354(10) 0.59620(8) 0.87241(7) 0.0409(2) Uani 1 1 d . . . . .
C51 C 1.00626(11) 0.62258(9) 0.90335(7) 0.0477(3) Uani 1 1 d . . . . .
C52 C 0.98809(12) 0.64164(10) 0.97828(8) 0.0544(3) Uani 1 1 d . . . . .
C53 C 1.13133(14) 0.63134(13) 0.86383(9) 0.0688(4) Uani 1 1 d . . . . .
C54 C 0.66281(14) 0.46333(11) 0.93917(8) 0.0590(3) Uani 1 1 d . . . . .
H54A H 0.741288 0.414491 0.948404 0.089 Uiso 1 1 calc R U . . .
H54B H 0.591994 0.443100 0.918810 0.089 Uiso 1 1 calc R U . . .
H54C H 0.636446 0.470564 0.991091 0.089 Uiso 1 1 calc R U . . .
C55 C 0.69235(10) 0.56104(9) 0.87468(7) 0.0436(2) Uani 1 1 d . . . . .
C56 C 0.57078(12) 0.64016(11) 0.85111(9) 0.0568(3) Uani 1 1 d . . . . .
H56A H 0.535456 0.650328 0.900478 0.085 Uiso 1 1 calc R U . . .
H56B H 0.504423 0.620006 0.826952 0.085 Uiso 1 1 calc R U . . .
H56C H 0.595208 0.700418 0.810918 0.085 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C21 1.3643(14) . ?
O1 C25 1.3645(13) . ?
O2 C50 1.3348(13) . ?
O2 C55 1.4664(12) . ?
N1 C1 1.4211(14) . ?
N1 C7 1.4214(15) . ?
N1 C13 1.4206(14) . ?
N2 C31 1.3961(16) . ?
N2 C34 1.4259(15) . ?
N2 C40 1.4304(17) . ?
N3 C49 1.1438(15) . ?
N4 C53 1.1385(18) . ?
N5 C52 1.1419(17) . ?
C1 C2 1.3852(17) . ?
C1 C6 1.3890(17) . ?
C2 H2 0.9300 . ?
C2 C3 1.3788(19) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.381(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.3864(18) . ?
C7 C12 1.3833(18) . ?
C8 H8 0.9300 . ?
C8 C9 1.386(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.370(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.359(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.3952(15) . ?
C13 C17 1.3902(16) . ?
C14 H14 0.9300 . ?
C14 C15 1.3788(16) . ?
C15 H15 0.9300 . ?
C15 C16 1.3996(16) . ?
C16 C18 1.3926(16) . ?
C16 C19 1.4622(15) . ?
C17 H17 0.9300 . ?
C17 C18 1.3831(16) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.3329(16) . ?
C20 H20 0.9300 . ?
C20 C21 1.4428(15) . ?
C21 C22 1.3492(16) . ?
C22 H22 0.9300 . ?
C22 C23 1.4182(15) . ?
C23 C24 1.4173(16) . ?
C23 C46 1.4048(15) . ?
C24 H24 0.9300 . ?
C24 C25 1.3612(15) . ?
C25 C26 1.4336(16) . ?
C26 H26 0.9300 . ?
C26 C27 1.3411(16) . ?
C27 H27 0.9300 . ?
C27 C28 1.4531(16) . ?
C28 C29 1.3976(17) . ?
C28 C33 1.3972(17) . ?
C29 H29 0.9300 . ?
C29 C30 1.3755(17) . ?
C30 H30 0.9300 . ?
C30 C31 1.3987(17) . ?
C31 C32 1.4034(18) . ?
C32 H32 0.9300 . ?
C32 C33 1.3751(18) . ?
C33 H33 0.9300 . ?
C34 C35 1.373(2) . ?
C34 C39 1.378(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.398(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.374(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.343(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.367(3) . ?
C39 H39 0.9300 . ?
C40 C41 1.386(2) . ?
C40 C45 1.381(2) . ?
C41 H41 0.9300 . ?
C41 C42 1.378(2) . ?
C42 H42 0.9300 . ?
C42 C43 1.375(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.377(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.390(2) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.3842(15) . ?
C47 C48 1.3979(14) . ?
C47 C55 1.5191(14) . ?
C48 C49 1.4184(14) . ?
C48 C50 1.4204(14) . ?
C50 C51 1.3805(15) . ?
C51 C52 1.4227(16) . ?
C51 C53 1.4079(17) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C54 C55 1.5172(17) . ?
C55 C56 1.5104(17) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?

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
C21 O1 C25 119.16(8) . . ?
C50 O2 C55 109.74(8) . . ?
C1 N1 C7 120.20(9) . . ?
C13 N1 C1 119.48(9) . . ?
C13 N1 C7 119.86(9) . . ?
C31 N2 C34 122.28(10) . . ?
C31 N2 C40 121.96(10) . . ?
C34 N2 C40 115.34(10) . . ?
C2 C1 N1 119.96(10) . . ?
C2 C1 C6 118.67(11) . . ?
C6 C1 N1 121.37(11) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.81(13) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.29(15) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.23(14) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.06(14) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 119.91(13) . . ?
C5 C6 H6 120.0 . . ?
C8 C7 N1 121.21(11) . . ?
C12 C7 N1 120.17(11) . . ?
C12 C7 C8 118.59(12) . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 119.99(15) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.68(16) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.45(15) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.88(17) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.38(15) . . ?
C11 C12 H12 119.8 . . ?
C14 C13 N1 120.50(10) . . ?
C17 C13 N1 121.03(10) . . ?
C17 C13 C14 118.47(10) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.58(10) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.42(10) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C19 122.92(10) . . ?
C18 C16 C15 117.37(10) . . ?
C18 C16 C19 119.70(10) . . ?
C13 C17 H17 119.7 . . ?
C18 C17 C13 120.58(11) . . ?
C18 C17 H17 119.7 . . ?
C16 C18 H18 119.2 . . ?
C17 C18 C16 121.52(11) . . ?
C17 C18 H18 119.2 . . ?
C16 C19 H19 117.6 . . ?
C20 C19 C16 124.74(11) . . ?
C20 C19 H19 117.6 . . ?
C19 C20 H20 116.5 . . ?
C19 C20 C21 126.90(11) . . ?
C21 C20 H20 116.5 . . ?
O1 C21 C20 115.72(10) . . ?
C22 C21 O1 121.06(10) . . ?
C22 C21 C20 123.19(11) . . ?
C21 C22 H22 118.9 . . ?
C21 C22 C23 122.15(11) . . ?
C23 C22 H22 118.9 . . ?
C24 C23 C22 114.81(10) . . ?
C46 C23 C22 118.50(10) . . ?
C46 C23 C24 126.58(10) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.44(10) . . ?
C25 C24 H24 119.3 . . ?
O1 C25 C26 114.64(9) . . ?
C24 C25 O1 121.24(10) . . ?
C24 C25 C26 124.10(10) . . ?
C25 C26 H26 117.4 . . ?
C27 C26 C25 125.28(11) . . ?
C27 C26 H26 117.4 . . ?
C26 C27 H27 116.6 . . ?
C26 C27 C28 126.77(11) . . ?
C28 C27 H27 116.6 . . ?
C29 C28 C27 119.21(10) . . ?
C33 C28 C27 124.12(11) . . ?
C33 C28 C29 116.62(11) . . ?
C28 C29 H29 118.8 . . ?
C30 C29 C28 122.42(11) . . ?
C30 C29 H29 118.8 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.46(11) . . ?
C31 C30 H30 119.8 . . ?
N2 C31 C30 121.44(11) . . ?
N2 C31 C32 120.91(11) . . ?
C30 C31 C32 117.65(11) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.05(11) . . ?
C33 C32 H32 119.5 . . ?
C28 C33 H33 119.1 . . ?
C32 C33 C28 121.73(11) . . ?
C32 C33 H33 119.1 . . ?
C35 C34 N2 121.74(13) . . ?
C35 C34 C39 119.74(14) . . ?
C39 C34 N2 118.41(13) . . ?
C34 C35 H35 120.6 . . ?
C34 C35 C36 118.89(19) . . ?
C36 C35 H35 120.6 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.9(2) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.60(18) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.3(2) . . ?
C39 C38 H38 119.8 . . ?
C34 C39 H39 119.7 . . ?
C38 C39 C34 120.51(19) . . ?
C38 C39 H39 119.7 . . ?
C41 C40 N2 119.18(12) . . ?
C45 C40 N2 121.16(13) . . ?
C45 C40 C41 119.62(13) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.20(15) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.45(17) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.2 . . ?
C42 C43 C44 119.60(15) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.50(16) . . ?
C45 C44 H44 119.7 . . ?
C40 C45 C44 119.61(16) . . ?
C40 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C23 C46 H46 114.2 . . ?
C47 C46 C23 131.67(10) . . ?
C47 C46 H46 114.2 . . ?
C46 C47 C48 134.64(10) . . ?
C46 C47 C55 118.62(9) . . ?
C48 C47 C55 106.65(9) . . ?
C47 C48 C49 127.18(9) . . ?
C47 C48 C50 108.70(9) . . ?
C49 C48 C50 123.41(9) . . ?
N3 C49 C48 178.42(12) . . ?
O2 C50 C48 111.03(9) . . ?
O2 C50 C51 116.91(9) . . ?
C51 C50 C48 132.06(10) . . ?
C50 C51 C52 119.97(10) . . ?
C50 C51 C53 122.61(10) . . ?
C53 C51 C52 117.42(10) . . ?
N5 C52 C51 178.64(14) . . ?
N4 C53 C51 177.46(14) . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
O2 C55 C47 103.75(8) . . ?
O2 C55 C54 106.57(9) . . ?
O2 C55 C56 107.30(9) . . ?
C54 C55 C47 112.46(10) . . ?
C56 C55 C47 113.05(10) . . ?
C56 C55 C54 112.91(10) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C21 C22 C23 -3.68(18) . . . . ?
O1 C25 C26 C27 1.88(17) . . . . ?
O2 C50 C51 C52 2.52(17) . . . . ?
O2 C50 C51 C53 -177.81(13) . . . . ?
N1 C1 C2 C3 179.57(13) . . . . ?
N1 C1 C6 C5 -178.36(13) . . . . ?
N1 C7 C8 C9 177.44(12) . . . . ?
N1 C7 C12 C11 -176.33(14) . . . . ?
N1 C13 C14 C15 177.38(11) . . . . ?
N1 C13 C17 C18 -177.61(11) . . . . ?
N2 C31 C32 C33 177.27(13) . . . . ?
N2 C34 C35 C36 -174.16(15) . . . . ?
N2 C34 C39 C38 173.60(17) . . . . ?
N2 C40 C41 C42 177.92(13) . . . . ?
N2 C40 C45 C44 -178.69(13) . . . . ?
C1 N1 C7 C8 -145.60(12) . . . . ?
C1 N1 C7 C12 32.56(17) . . . . ?
C1 N1 C13 C14 38.30(16) . . . . ?
C1 N1 C13 C17 -142.15(12) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
C2 C1 C6 C5 1.6(2) . . . . ?
C2 C3 C4 C5 1.3(3) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C4 C5 C6 C1 -1.4(3) . . . . ?
C6 C1 C2 C3 -0.4(2) . . . . ?
C7 N1 C1 C2 -145.61(12) . . . . ?
C7 N1 C1 C6 34.34(17) . . . . ?
C7 N1 C13 C14 -133.97(12) . . . . ?
C7 N1 C13 C17 45.58(16) . . . . ?
C7 C8 C9 C10 -1.0(2) . . . . ?
C8 C7 C12 C11 1.9(2) . . . . ?
C8 C9 C10 C11 1.7(3) . . . . ?
C9 C10 C11 C12 -0.6(3) . . . . ?
C10 C11 C12 C7 -1.2(3) . . . . ?
C12 C7 C8 C9 -0.7(2) . . . . ?
C13 N1 C1 C2 42.13(16) . . . . ?
C13 N1 C1 C6 -137.92(12) . . . . ?
C13 N1 C7 C8 26.63(17) . . . . ?
C13 N1 C7 C12 -155.22(12) . . . . ?
C13 C14 C15 C16 0.36(19) . . . . ?
C13 C17 C18 C16 0.1(2) . . . . ?
C14 C13 C17 C18 1.95(18) . . . . ?
C14 C15 C16 C18 1.69(18) . . . . ?
C14 C15 C16 C19 -176.94(11) . . . . ?
C15 C16 C18 C17 -1.93(19) . . . . ?
C15 C16 C19 C20 8.4(2) . . . . ?
C16 C19 C20 C21 176.16(11) . . . . ?
C17 C13 C14 C15 -2.19(18) . . . . ?
C18 C16 C19 C20 -170.20(12) . . . . ?
C19 C16 C18 C17 176.74(12) . . . . ?
C19 C20 C21 O1 5.02(18) . . . . ?
C19 C20 C21 C22 -172.91(13) . . . . ?
C20 C21 C22 C23 174.13(11) . . . . ?
C21 O1 C25 C24 2.30(15) . . . . ?
C21 O1 C25 C26 -176.24(9) . . . . ?
C21 C22 C23 C24 3.73(17) . . . . ?
C21 C22 C23 C46 -179.87(12) . . . . ?
C22 C23 C24 C25 -0.88(16) . . . . ?
C22 C23 C46 C47 166.08(13) . . . . ?
C23 C24 C25 O1 -2.07(16) . . . . ?
C23 C24 C25 C26 176.32(11) . . . . ?
C23 C46 C47 C48 -17.1(2) . . . . ?
C23 C46 C47 C55 166.89(12) . . . . ?
C24 C23 C46 C47 -18.0(2) . . . . ?
C24 C25 C26 C27 -176.61(11) . . . . ?
C25 O1 C21 C20 -177.41(9) . . . . ?
C25 O1 C21 C22 0.56(16) . . . . ?
C25 C26 C27 C28 176.27(11) . . . . ?
C26 C27 C28 C29 -169.34(12) . . . . ?
C26 C27 C28 C33 7.97(19) . . . . ?
C27 C28 C29 C30 175.23(12) . . . . ?
C27 C28 C33 C32 -176.38(12) . . . . ?
C28 C29 C30 C31 1.1(2) . . . . ?
C29 C28 C33 C32 0.99(19) . . . . ?
C29 C30 C31 N2 -178.53(13) . . . . ?
C29 C30 C31 C32 1.4(2) . . . . ?
C30 C31 C32 C33 -2.7(2) . . . . ?
C31 N2 C34 C35 -51.3(2) . . . . ?
C31 N2 C34 C39 132.50(15) . . . . ?
C31 N2 C40 C41 127.24(14) . . . . ?
C31 N2 C40 C45 -55.08(19) . . . . ?
C31 C32 C33 C28 1.5(2) . . . . ?
C33 C28 C29 C30 -2.28(19) . . . . ?
C34 N2 C31 C30 159.27(13) . . . . ?
C34 N2 C31 C32 -20.7(2) . . . . ?
C34 N2 C40 C41 -45.53(18) . . . . ?
C34 N2 C40 C45 132.15(14) . . . . ?
C34 C35 C36 C37 -0.2(3) . . . . ?
C35 C34 C39 C38 -2.7(3) . . . . ?
C35 C36 C37 C38 -1.0(4) . . . . ?
C36 C37 C38 C39 0.4(4) . . . . ?
C37 C38 C39 C34 1.5(3) . . . . ?
C39 C34 C35 C36 2.0(2) . . . . ?
C40 N2 C31 C30 -13.0(2) . . . . ?
C40 N2 C31 C32 167.02(13) . . . . ?
C40 N2 C34 C35 121.42(16) . . . . ?
C40 N2 C34 C39 -54.76(19) . . . . ?
C40 C41 C42 C43 0.4(2) . . . . ?
C41 C40 C45 C44 -1.0(2) . . . . ?
C41 C42 C43 C44 -0.1(2) . . . . ?
C42 C43 C44 C45 -0.7(2) . . . . ?
C43 C44 C45 C40 1.3(2) . . . . ?
C45 C40 C41 C42 0.2(2) . . . . ?
C46 C23 C24 C25 -176.94(11) . . . . ?
C46 C47 C48 C49 -8.4(2) . . . . ?
C46 C47 C48 C50 -178.91(13) . . . . ?
C46 C47 C55 O2 -179.41(10) . . . . ?
C46 C47 C55 C54 65.82(14) . . . . ?
C46 C47 C55 C56 -63.51(14) . . . . ?
C47 C48 C50 O2 0.43(13) . . . . ?
C47 C48 C50 C51 -179.61(12) . . . . ?
C48 C47 C55 O2 3.52(12) . . . . ?
C48 C47 C55 C54 -111.24(11) . . . . ?
C48 C47 C55 C56 119.43(11) . . . . ?
C48 C50 C51 C52 -177.43(12) . . . . ?
C48 C50 C51 C53 2.2(2) . . . . ?
C49 C48 C50 O2 -170.54(10) . . . . ?
C49 C48 C50 C51 9.4(2) . . . . ?
C50 O2 C55 C47 -3.35(12) . . . . ?
C50 O2 C55 C54 115.54(10) . . . . ?
C50 O2 C55 C56 -123.25(10) . . . . ?
C55 O2 C50 C48 1.97(13) . . . . ?
C55 O2 C50 C51 -177.99(10) . . . . ?
C55 C47 C48 C49 168.02(11) . . . . ?
C55 C47 C48 C50 -2.52(12) . . . . ?

_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 -0.093 0.236 0.470 10.6 0.3 ?
2 0.093 0.764 0.530 10.6 0.3 ?
3 0.376 0.316 0.824 155.9 29.1 ?
4 0.624 0.684 0.176 155.9 29.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.529
_oxdiff_exptl_absorpt_empirical_full_min 0.560
####################################################################### 
# 
# 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_230925lu_lgpz204685_0m
_database_code_depnum_ccdc_archive 'CCDC 2341291'
loop_
_audit_author_name
_audit_author_address
'GONG JIANYE'
;Inner Mongolia University
China
;
_audit_update_record             
;
2024-03-19 deposited with the CCDC.	2024-08-15 downloaded from the CCDC.
;
_audit_creation_date             2023-09-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H37 N5 O2 S2, [+ solvents]'
_chemical_formula_sum            'C52 H37 N5 O2 S2'
_chemical_formula_weight         827.98
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5451(4)
_cell_length_b                   13.6561(5)
_cell_length_c                   16.0395(6)
_cell_angle_alpha                103.1030(10)
_cell_angle_beta                 101.6110(10)
_cell_angle_gamma                109.4680(10)
_cell_volume                     2214.12(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6746
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1329 before and 0.0531 after correction.
The Ratio of minimum to maximum transmission is 0.8364.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22873
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.257
_diffrn_reflns_theta_min         1.789
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON 100'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   TXS
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7824
_reflns_number_total             10890
_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 V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 V2022.08-RC130 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         10890
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.043
_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)+(0.0522P)²+0.3192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1285
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C36(H36), C13(H13), C38(H38), C39(H39), C18(H18), C35(H35),
 C15(H15), C11(H11), C42(H42), C33(H33), C52(H52), C48(H48), C49(H49), C46(H46),
  C19(H19), C50(H50), C43(H43), C51(H51), C44(H44), C45(H45), C26(H26),
 C32(H32), C28(H28), C31(H31), C29(H29), C25(H25), C22(H22), C30(H30), C24(H24),
  C23(H23)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S 0.22276(4) 0.04497(4) 0.60825(3) 0.02632(11) Uani 1 1 d . . . . .
S1 S 0.35537(4) 0.63934(4) 0.31590(3) 0.02638(11) Uani 1 1 d . . . . .
O1 O 0.36420(11) 0.44837(9) 0.57474(8) 0.0237(3) Uani 1 1 d . . . . .
O2 O 0.77232(12) 0.95340(10) 0.98003(8) 0.0316(3) Uani 1 1 d . . . . .
N5 N 0.11679(14) -0.17638(12) 0.55131(10) 0.0258(3) Uani 1 1 d . . . . .
N3 N 0.77251(16) 0.79774(14) 0.68444(11) 0.0377(4) Uani 1 1 d . . . . .
N4 N 0.28487(17) 0.64514(14) 0.14669(11) 0.0371(4) Uani 1 1 d . . . . .
C16 C 0.32198(16) 0.49935(15) 0.41934(12) 0.0247(4) Uani 1 1 d . . . . .
H16 H 0.285978 0.426643 0.421167 0.030 Uiso 1 1 calc R U . . .
C36 C 0.25719(15) 0.22573(14) 0.54856(12) 0.0243(4) Uani 1 1 d . . . . .
H36 H 0.250320 0.253398 0.499334 0.029 Uiso 1 1 calc R U . . .
N2 N 0.99768(16) 1.07467(15) 0.77905(12) 0.0418(5) Uani 1 1 d . . . . .
C13 C 0.48058(15) 0.63446(14) 0.66524(11) 0.0233(4) Uani 1 1 d . . . . .
H13 H 0.519675 0.709282 0.669305 0.028 Uiso 1 1 calc R U . . .
C41 C 0.15485(16) -0.17300(14) 0.64289(12) 0.0247(4) Uani 1 1 d . . . . .
C14 C 0.41636(15) 0.55701(14) 0.58268(12) 0.0230(4) Uani 1 1 d . . . . .
C6 C 0.75381(16) 0.82376(14) 0.75168(12) 0.0260(4) Uani 1 1 d . . . . .
C38 C 0.13673(16) 0.03424(14) 0.44440(11) 0.0243(4) Uani 1 1 d . . . . .
H38 H 0.118859 0.054039 0.391637 0.029 Uiso 1 1 calc R U . . .
N1 N 1.01115(18) 1.21042(15) 1.05349(13) 0.0507(5) Uani 1 1 d . . . . .
C34 C 0.36894(16) 0.41605(14) 0.64932(11) 0.0233(4) Uani 1 1 d . . . . .
C17 C 0.29407(16) 0.51318(14) 0.33335(12) 0.0250(4) Uani 1 1 d . . . . .
C7 C 0.64033(16) 0.78468(14) 0.86746(11) 0.0241(4) Uani 1 1 d . . . . .
C5 C 0.72884(16) 0.85249(14) 0.83515(11) 0.0238(4) Uani 1 1 d . . . . .
C37 C 0.20698(15) 0.11012(14) 0.52765(11) 0.0228(4) Uani 1 1 d . . . . .
C47 C 0.05963(16) -0.28225(14) 0.48380(12) 0.0249(4) Uani 1 1 d . . . . .
C39 C 0.09399(16) -0.07411(14) 0.44398(11) 0.0250(4) Uani 1 1 d . . . . .
H39 H 0.042618 -0.135098 0.391693 0.030 Uiso 1 1 calc R U . . .
C18 C 0.21378(17) 0.43321(15) 0.25379(12) 0.0298(4) Uani 1 1 d . . . . .
H18 H 0.171407 0.358700 0.249514 0.036 Uiso 1 1 calc R U . . .
C40 C 0.13452(15) -0.08314(14) 0.52794(11) 0.0227(4) Uani 1 1 d . . . . .
C35 C 0.31393(16) 0.30063(14) 0.63161(12) 0.0264(4) Uani 1 1 d . . . . .
H35 H 0.317257 0.274239 0.681612 0.032 Uiso 1 1 calc R U . . .
C15 C 0.39419(16) 0.57827(15) 0.49900(11) 0.0252(4) Uani 1 1 d . . . . .
H15 H 0.432091 0.651689 0.499177 0.030 Uiso 1 1 calc R U . . .
C12 C 0.48990(15) 0.60510(14) 0.74495(11) 0.0235(4) Uani 1 1 d . . . . .
C11 C 0.54794(16) 0.67875(14) 0.83353(12) 0.0261(4) Uani 1 1 d . . . . .
H11 H 0.518045 0.650295 0.877579 0.031 Uiso 1 1 calc R U . . .
C42 C 0.23962(17) -0.22080(15) 0.66830(13) 0.0297(4) Uani 1 1 d . . . . .
H42 H 0.273142 -0.253516 0.625561 0.036 Uiso 1 1 calc R U . . .
C33 C 0.42782(16) 0.49229(14) 0.73260(12) 0.0257(4) Uani 1 1 d . . . . .
H33 H 0.427019 0.468716 0.783926 0.031 Uiso 1 1 calc R U . . .
C4 C 0.80649(16) 0.95305(15) 0.90494(12) 0.0256(4) Uani 1 1 d . . . . .
C8 C 0.66317(16) 0.85055(15) 0.96409(12) 0.0265(4) Uani 1 1 d . . . . .
C2 C 0.90656(17) 1.04600(15) 0.90888(12) 0.0271(4) Uani 1 1 d . . . . .
C52 C -0.03962(16) -0.36495(15) 0.49399(13) 0.0282(4) Uani 1 1 d . . . . .
H52 H -0.070764 -0.350878 0.544022 0.034 Uiso 1 1 calc R U . . .
C3 C 0.95497(17) 1.05889(15) 0.83556(13) 0.0297(4) Uani 1 1 d . . . . .
C48 C 0.10348(17) -0.30267(15) 0.41003(13) 0.0305(4) Uani 1 1 d . . . . .
H48 H 0.172435 -0.246264 0.403291 0.037 Uiso 1 1 calc R U . . .
C9 C 0.70268(19) 0.79899(17) 1.03280(13) 0.0350(5) Uani 1 1 d . . . . .
H9A H 0.772750 0.777757 1.021783 0.053 Uiso 1 1 calc R U . . .
H9B H 0.628815 0.733928 1.028038 0.053 Uiso 1 1 calc R U . . .
H9C H 0.732091 0.851823 1.093137 0.053 Uiso 1 1 calc R U . . .
C49 C 0.04645(18) -0.40553(16) 0.34622(13) 0.0332(4) Uani 1 1 d . . . . .
H49 H 0.075081 -0.419173 0.294901 0.040 Uiso 1 1 calc R U . . .
C46 C 0.10650(18) -0.12495(17) 0.70531(13) 0.0331(4) Uani 1 1 d . . . . .
H46 H 0.048320 -0.092590 0.687931 0.040 Uiso 1 1 calc R U . . .
C19 C 0.19998(19) 0.47097(16) 0.18003(13) 0.0339(5) Uani 1 1 d . . . . .
H19 H 0.147192 0.425298 0.121044 0.041 Uiso 1 1 calc R U . . .
C50 C -0.05215(17) -0.48867(16) 0.35680(14) 0.0341(5) Uani 1 1 d . . . . .
H50 H -0.090958 -0.559293 0.312995 0.041 Uiso 1 1 calc R U . . .
C20 C 0.27104(18) 0.58139(16) 0.20193(12) 0.0291(4) Uani 1 1 d . . . . .
C43 C 0.27488(18) -0.22045(16) 0.75613(13) 0.0348(5) Uani 1 1 d . . . . .
H43 H 0.332327 -0.253367 0.773715 0.042 Uiso 1 1 calc R U . . .
C10 C 0.55035(19) 0.88077(17) 0.97387(13) 0.0361(5) Uani 1 1 d . . . . .
H10A H 0.572545 0.931021 1.034424 0.054 Uiso 1 1 calc R U . . .
H10B H 0.474817 0.814336 0.963970 0.054 Uiso 1 1 calc R U . . .
H10C H 0.530833 0.916473 0.929519 0.054 Uiso 1 1 calc R U . . .
C51 C -0.09352(17) -0.46855(15) 0.43088(13) 0.0319(4) Uani 1 1 d . . . . .
H51 H -0.159617 -0.526033 0.438989 0.038 Uiso 1 1 calc R U . . .
C1 C 0.96415(18) 1.13675(16) 0.98961(13) 0.0332(4) Uani 1 1 d . . . . .
C44 C 0.22653(19) -0.17222(17) 0.81829(13) 0.0366(5) Uani 1 1 d . . . . .
H44 H 0.250762 -0.172118 0.878540 0.044 Uiso 1 1 calc R U . . .
C21 C 0.2624(2) 0.59764(17) 0.05298(13) 0.0358(5) Uani 1 1 d . . . . .
C27 C 0.33333(19) 0.76224(16) 0.18397(13) 0.0330(4) Uani 1 1 d . . . . .
C45 C 0.1432(2) -0.12425(18) 0.79306(14) 0.0379(5) Uani 1 1 d . . . . .
H45 H 0.110900 -0.090577 0.836159 0.046 Uiso 1 1 calc R U . . .
C26 C 0.1943(2) 0.63086(19) -0.00787(14) 0.0428(5) Uani 1 1 d . . . . .
H26 H 0.163141 0.685135 0.012682 0.051 Uiso 1 1 calc R U . . .
C32 C 0.2664(2) 0.81046(18) 0.22921(14) 0.0394(5) Uani 1 1 d . . . . .
H32 H 0.186648 0.766606 0.234679 0.047 Uiso 1 1 calc R U . . .
C28 C 0.4490(2) 0.82636(19) 0.17506(15) 0.0437(5) Uani 1 1 d . . . . .
H28 H 0.495137 0.793080 0.144121 0.052 Uiso 1 1 calc R U . . .
C31 C 0.3166(2) 0.9234(2) 0.26656(16) 0.0475(6) Uani 1 1 d . . . . .
H31 H 0.271758 0.956915 0.298823 0.057 Uiso 1 1 calc R U . . .
C29 C 0.4966(2) 0.93902(19) 0.21152(16) 0.0496(6) Uani 1 1 d . . . . .
H29 H 0.575212 0.983248 0.204917 0.059 Uiso 1 1 calc R U . . .
C25 C 0.1715(2) 0.5847(2) -0.09924(14) 0.0491(6) Uani 1 1 d . . . . .
H25 H 0.125006 0.607706 -0.141141 0.059 Uiso 1 1 calc R U . . .
C22 C 0.3085(2) 0.5191(2) 0.02281(15) 0.0505(6) Uani 1 1 d . . . . .
H22 H 0.356135 0.496571 0.064472 0.061 Uiso 1 1 calc R U . . .
C30 C 0.4309(2) 0.98761(19) 0.25731(16) 0.0485(6) Uani 1 1 d . . . . .
H30 H 0.464165 1.065074 0.282429 0.058 Uiso 1 1 calc R U . . .
C24 C 0.2159(2) 0.5059(2) -0.12923(15) 0.0536(6) Uani 1 1 d . . . . .
H24 H 0.199124 0.473747 -0.191788 0.064 Uiso 1 1 calc R U . . .
C23 C 0.2846(3) 0.4736(2) -0.06846(16) 0.0612(7) Uani 1 1 d . . . . .
H23 H 0.316046 0.419612 -0.089303 0.073 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S2 C37 1.7409(19) . ?
S2 C40 1.7377(17) . ?
S1 C17 1.7416(19) . ?
S1 C20 1.7407(18) . ?
O1 C14 1.367(2) . ?
O1 C34 1.363(2) . ?
O2 C4 1.340(2) . ?
O2 C8 1.468(2) . ?
N5 C41 1.431(2) . ?
N5 C47 1.437(2) . ?
N5 C40 1.370(2) . ?
N3 C6 1.143(2) . ?
N4 C20 1.372(2) . ?
N4 C21 1.427(2) . ?
N4 C27 1.436(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.422(2) . ?
C16 C15 1.355(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.419(2) . ?
C36 C35 1.354(2) . ?
N2 C3 1.144(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.367(2) . ?
C13 C12 1.419(2) . ?
C41 C42 1.391(3) . ?
C41 C46 1.384(2) . ?
C14 C15 1.428(2) . ?
C6 C5 1.422(2) . ?
C38 H38 0.9500 . ?
C38 C37 1.375(2) . ?
C38 C39 1.393(2) . ?
N1 C1 1.141(2) . ?
C34 C35 1.423(2) . ?
C34 C33 1.365(2) . ?
C17 C18 1.377(2) . ?
C7 C5 1.404(2) . ?
C7 C11 1.381(2) . ?
C7 C8 1.525(2) . ?
C5 C4 1.422(2) . ?
C47 C52 1.383(2) . ?
C47 C48 1.385(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.381(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(3) . ?
C35 H35 0.9500 . ?
C15 H15 0.9500 . ?
C12 C11 1.414(2) . ?
C12 C33 1.412(2) . ?
C11 H11 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.384(3) . ?
C33 H33 0.9500 . ?
C4 C2 1.381(2) . ?
C8 C9 1.511(3) . ?
C8 C10 1.517(3) . ?
C2 C3 1.421(3) . ?
C2 C1 1.425(3) . ?
C52 H52 0.9500 . ?
C52 C51 1.387(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.384(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C50 1.385(3) . ?
C46 H46 0.9500 . ?
C46 C45 1.383(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.375(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.372(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.382(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C51 H51 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.379(3) . ?
C21 C26 1.381(3) . ?
C21 C22 1.383(3) . ?
C27 C32 1.381(3) . ?
C27 C28 1.387(3) . ?
C45 H45 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.389(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.386(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.378(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.376(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.372(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(3) . ?
C30 H30 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.375(4) . ?
C23 H23 0.9500 . ?

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
C40 S2 C37 91.42(8) . . ?
C20 S1 C17 91.40(9) . . ?
C34 O1 C14 120.45(13) . . ?
C4 O2 C8 109.88(13) . . ?
C41 N5 C47 117.25(15) . . ?
C40 N5 C41 121.99(14) . . ?
C40 N5 C47 120.76(15) . . ?
C20 N4 C21 120.85(17) . . ?
C20 N4 C27 120.09(15) . . ?
C21 N4 C27 118.84(16) . . ?
C17 C16 H16 116.4 . . ?
C15 C16 H16 116.4 . . ?
C15 C16 C17 127.29(18) . . ?
C37 C36 H36 116.7 . . ?
C35 C36 H36 116.7 . . ?
C35 C36 C37 126.57(18) . . ?
C14 C13 H13 119.4 . . ?
C14 C13 C12 121.18(17) . . ?
C12 C13 H13 119.4 . . ?
C42 C41 N5 119.04(16) . . ?
C46 C41 N5 120.84(17) . . ?
C46 C41 C42 120.10(18) . . ?
O1 C14 C13 120.56(16) . . ?
O1 C14 C15 113.76(15) . . ?
C13 C14 C15 125.67(17) . . ?
N3 C6 C5 178.1(2) . . ?
C37 C38 H38 122.8 . . ?
C37 C38 C39 114.32(17) . . ?
C39 C38 H38 122.8 . . ?
O1 C34 C35 114.73(14) . . ?
O1 C34 C33 119.98(16) . . ?
C33 C34 C35 125.24(17) . . ?
C16 C17 S1 123.11(13) . . ?
C18 C17 S1 110.29(14) . . ?
C18 C17 C16 126.56(17) . . ?
C5 C7 C8 106.27(14) . . ?
C11 C7 C5 135.41(16) . . ?
C11 C7 C8 118.28(15) . . ?
C7 C5 C6 127.32(15) . . ?
C7 C5 C4 109.09(15) . . ?
C4 C5 C6 122.99(16) . . ?
C36 C37 S2 123.07(13) . . ?
C38 C37 S2 110.42(14) . . ?
C38 C37 C36 126.47(17) . . ?
C52 C47 N5 118.89(16) . . ?
C52 C47 C48 119.95(16) . . ?
C48 C47 N5 121.15(15) . . ?
C38 C39 H39 123.7 . . ?
C40 C39 C38 112.58(15) . . ?
C40 C39 H39 123.7 . . ?
C17 C18 H18 122.9 . . ?
C17 C18 C19 114.28(17) . . ?
C19 C18 H18 122.9 . . ?
N5 C40 S2 120.33(13) . . ?
N5 C40 C39 128.40(16) . . ?
C39 C40 S2 111.24(14) . . ?
C36 C35 C34 124.67(18) . . ?
C36 C35 H35 117.7 . . ?
C34 C35 H35 117.7 . . ?
C16 C15 C14 123.54(18) . . ?
C16 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
C11 C12 C13 125.80(17) . . ?
C33 C12 C13 115.55(15) . . ?
C33 C12 C11 118.53(17) . . ?
C7 C11 C12 131.50(17) . . ?
C7 C11 H11 114.3 . . ?
C12 C11 H11 114.3 . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.68(18) . . ?
C43 C42 H42 120.2 . . ?
C34 C33 C12 122.11(17) . . ?
C34 C33 H33 118.9 . . ?
C12 C33 H33 118.9 . . ?
O2 C4 C5 110.77(15) . . ?
O2 C4 C2 116.66(15) . . ?
C2 C4 C5 132.57(17) . . ?
O2 C8 C7 103.92(13) . . ?
O2 C8 C9 107.41(14) . . ?
O2 C8 C10 106.48(15) . . ?
C9 C8 C7 114.13(16) . . ?
C9 C8 C10 112.68(16) . . ?
C10 C8 C7 111.44(15) . . ?
C4 C2 C3 123.85(16) . . ?
C4 C2 C1 119.35(17) . . ?
C3 C2 C1 116.78(16) . . ?
C47 C52 H52 120.1 . . ?
C47 C52 C51 119.73(17) . . ?
C51 C52 H52 120.1 . . ?
N2 C3 C2 176.5(2) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 C47 119.75(17) . . ?
C49 C48 H48 120.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.32(18) . . ?
C50 C49 H49 119.8 . . ?
C41 C46 H46 120.1 . . ?
C45 C46 C41 119.73(19) . . ?
C45 C46 H46 120.1 . . ?
C18 C19 H19 123.6 . . ?
C20 C19 C18 112.71(17) . . ?
C20 C19 H19 123.6 . . ?
C49 C50 H50 120.2 . . ?
C51 C50 C49 119.67(17) . . ?
C51 C50 H50 120.2 . . ?
N4 C20 S1 119.80(14) . . ?
N4 C20 C19 128.84(17) . . ?
C19 C20 S1 111.32(15) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.03(19) . . ?
C44 C43 H43 120.0 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C52 C51 H51 119.7 . . ?
C50 C51 C52 120.53(17) . . ?
C50 C51 H51 119.7 . . ?
N1 C1 C2 178.9(2) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.17(19) . . ?
C45 C44 H44 119.9 . . ?
C26 C21 N4 119.4(2) . . ?
C26 C21 C22 119.93(19) . . ?
C22 C21 N4 120.7(2) . . ?
C32 C27 N4 120.37(18) . . ?
C32 C27 C28 120.3(2) . . ?
C28 C27 N4 119.32(19) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 C46 120.29(19) . . ?
C44 C45 H45 119.9 . . ?
C21 C26 H26 120.1 . . ?
C21 C26 C25 119.8(2) . . ?
C25 C26 H26 120.1 . . ?
C27 C32 H32 120.3 . . ?
C27 C32 C31 119.4(2) . . ?
C31 C32 H32 120.3 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.5(2) . . ?
C29 C28 H28 120.2 . . ?
C32 C31 H31 119.7 . . ?
C30 C31 C32 120.6(2) . . ?
C30 C31 H31 119.7 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.5(2) . . ?
C30 C29 H29 119.8 . . ?
C26 C25 H25 119.9 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 H25 119.8 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(2) . . ?
C23 C22 H22 120.2 . . ?
C31 C30 H30 120.1 . . ?
C29 C30 C31 119.7(2) . . ?
C29 C30 H30 120.1 . . ?
C25 C24 H24 120.1 . . ?
C25 C24 C23 119.8(2) . . ?
C23 C24 H24 120.1 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(2) . . ?
C24 C23 H23 119.7 . . ?

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
S1 C17 C18 C19 -0.4(2) . . . . ?
O1 C14 C15 C16 3.6(2) . . . . ?
O1 C34 C35 C36 -1.7(3) . . . . ?
O1 C34 C33 C12 -2.7(3) . . . . ?
O2 C4 C2 C3 179.76(18) . . . . ?
O2 C4 C2 C1 -2.0(3) . . . . ?
N5 C41 C42 C43 -178.47(16) . . . . ?
N5 C41 C46 C45 178.99(17) . . . . ?
N5 C47 C52 C51 -178.15(17) . . . . ?
N5 C47 C48 C49 179.96(18) . . . . ?
N4 C21 C26 C25 -179.69(19) . . . . ?
N4 C21 C22 C23 179.5(2) . . . . ?
N4 C27 C32 C31 178.4(2) . . . . ?
N4 C27 C28 C29 -179.4(2) . . . . ?
C16 C17 C18 C19 177.44(18) . . . . ?
C13 C14 C15 C16 -175.08(17) . . . . ?
C13 C12 C11 C7 -23.2(3) . . . . ?
C13 C12 C33 C34 3.5(3) . . . . ?
C41 N5 C47 C52 49.3(2) . . . . ?
C41 N5 C47 C48 -129.78(19) . . . . ?
C41 N5 C40 S2 8.1(2) . . . . ?
C41 N5 C40 C39 -174.42(17) . . . . ?
C41 C42 C43 C44 -0.4(3) . . . . ?
C41 C46 C45 C44 -0.7(3) . . . . ?
C14 O1 C34 C35 -178.54(14) . . . . ?
C14 O1 C34 C33 -1.0(2) . . . . ?
C14 C13 C12 C11 -176.51(17) . . . . ?
C14 C13 C12 C33 -0.6(2) . . . . ?
C6 C5 C4 O2 -171.92(18) . . . . ?
C6 C5 C4 C2 7.9(3) . . . . ?
C38 C39 C40 S2 1.68(19) . . . . ?
C38 C39 C40 N5 -176.01(16) . . . . ?
C34 O1 C14 C13 3.8(2) . . . . ?
C34 O1 C14 C15 -174.98(14) . . . . ?
C17 S1 C20 N4 -177.71(17) . . . . ?
C17 S1 C20 C19 0.15(16) . . . . ?
C17 C16 C15 C14 179.43(17) . . . . ?
C17 C18 C19 C20 0.5(3) . . . . ?
C7 C5 C4 O2 -0.2(2) . . . . ?
C7 C5 C4 C2 179.6(2) . . . . ?
C5 C7 C11 C12 -14.8(4) . . . . ?
C5 C7 C8 O2 -2.6(2) . . . . ?
C5 C7 C8 C9 -119.28(17) . . . . ?
C5 C7 C8 C10 111.68(18) . . . . ?
C5 C4 C2 C3 0.0(4) . . . . ?
C5 C4 C2 C1 178.2(2) . . . . ?
C37 S2 C40 N5 176.89(14) . . . . ?
C37 S2 C40 C39 -1.00(13) . . . . ?
C37 C36 C35 C34 176.62(17) . . . . ?
C37 C38 C39 C40 -1.7(2) . . . . ?
C47 N5 C41 C42 56.0(2) . . . . ?
C47 N5 C41 C46 -122.76(18) . . . . ?
C47 N5 C40 S2 -171.37(12) . . . . ?
C47 N5 C40 C39 6.1(3) . . . . ?
C47 C52 C51 C50 -2.2(3) . . . . ?
C47 C48 C49 C50 -1.5(3) . . . . ?
C39 C38 C37 S2 0.9(2) . . . . ?
C39 C38 C37 C36 -176.95(16) . . . . ?
C18 C19 C20 S1 -0.4(2) . . . . ?
C18 C19 C20 N4 177.2(2) . . . . ?
C40 S2 C37 C36 177.99(15) . . . . ?
C40 S2 C37 C38 0.08(13) . . . . ?
C40 N5 C41 C42 -123.50(18) . . . . ?
C40 N5 C41 C46 57.8(2) . . . . ?
C40 N5 C47 C52 -131.20(19) . . . . ?
C40 N5 C47 C48 49.7(3) . . . . ?
C35 C36 C37 S2 -5.4(3) . . . . ?
C35 C36 C37 C38 172.17(17) . . . . ?
C35 C34 C33 C12 174.54(17) . . . . ?
C15 C16 C17 S1 2.1(3) . . . . ?
C15 C16 C17 C18 -175.51(19) . . . . ?
C12 C13 C14 O1 -2.9(3) . . . . ?
C12 C13 C14 C15 175.72(16) . . . . ?
C11 C7 C5 C6 -4.6(4) . . . . ?
C11 C7 C5 C4 -175.9(2) . . . . ?
C11 C7 C8 O2 175.52(16) . . . . ?
C11 C7 C8 C9 58.9(2) . . . . ?
C11 C7 C8 C10 -70.2(2) . . . . ?
C11 C12 C33 C34 179.64(17) . . . . ?
C42 C41 C46 C45 0.3(3) . . . . ?
C42 C43 C44 C45 -0.1(3) . . . . ?
C33 C34 C35 C36 -179.12(18) . . . . ?
C33 C12 C11 C7 161.09(19) . . . . ?
C4 O2 C8 C7 2.6(2) . . . . ?
C4 O2 C8 C9 123.88(17) . . . . ?
C4 O2 C8 C10 -115.18(17) . . . . ?
C8 O2 C4 C5 -1.6(2) . . . . ?
C8 O2 C4 C2 178.55(17) . . . . ?
C8 C7 C5 C6 173.09(19) . . . . ?
C8 C7 C5 C4 1.8(2) . . . . ?
C8 C7 C11 C12 167.72(19) . . . . ?
C52 C47 C48 C49 0.9(3) . . . . ?
C48 C47 C52 C51 1.0(3) . . . . ?
C48 C49 C50 C51 0.2(3) . . . . ?
C49 C50 C51 C52 1.6(3) . . . . ?
C46 C41 C42 C43 0.3(3) . . . . ?
C20 S1 C17 C16 -177.78(16) . . . . ?
C20 S1 C17 C18 0.14(15) . . . . ?
C20 N4 C21 C26 137.0(2) . . . . ?
C20 N4 C21 C22 -43.1(3) . . . . ?
C20 N4 C27 C32 -62.4(3) . . . . ?
C20 N4 C27 C28 116.8(2) . . . . ?
C43 C44 C45 C46 0.6(3) . . . . ?
C21 N4 C20 S1 154.70(16) . . . . ?
C21 N4 C20 C19 -22.7(3) . . . . ?
C21 N4 C27 C32 123.1(2) . . . . ?
C21 N4 C27 C28 -57.7(3) . . . . ?
C21 C26 C25 C24 0.3(4) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C27 N4 C20 S1 -19.8(3) . . . . ?
C27 N4 C20 C19 162.8(2) . . . . ?
C27 N4 C21 C26 -48.5(3) . . . . ?
C27 N4 C21 C22 131.4(2) . . . . ?
C27 C32 C31 C30 1.3(4) . . . . ?
C27 C28 C29 C30 0.8(4) . . . . ?
C26 C21 C22 C23 -0.6(4) . . . . ?
C26 C25 C24 C23 -0.8(4) . . . . ?
C32 C27 C28 C29 -0.2(3) . . . . ?
C32 C31 C30 C29 -0.8(4) . . . . ?
C28 C27 C32 C31 -0.8(3) . . . . ?
C28 C29 C30 C31 -0.2(4) . . . . ?
C25 C24 C23 C22 0.7(4) . . . . ?
C22 C21 C26 C25 0.4(3) . . . . ?

_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 0.074 0.302 0.832 39.9 0.0 ?
2 -0.074 0.698 0.168 39.9 0.0 ?
3 0.328 0.893 0.033 7.2 0.0 ?
4 0.500 1.000 0.500 113.4 41.5 '2 ?'
5 0.672 0.107 0.967 7.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
