# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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 
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data_240826_mxc_1
_database_code_depnum_ccdc_archive 'CCDC 2480456'
loop_
_audit_author_name
_audit_author_address
'Shengbing Xiao'
;Shenzhen University
China
;
_audit_update_record             
;
2025-08-14 deposited with the CCDC.	2025-09-17 downloaded from the CCDC.
;
_audit_creation_date             2024-08-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H34 N4 O2'
_chemical_formula_sum            'C58 H34 N4 O2'
_chemical_formula_weight         818.89
_chemical_absolute_configuration ad
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.8479(4)
_cell_length_b                   11.4027(5)
_cell_length_c                   11.4991(5)
_cell_angle_alpha                86.241(2)
_cell_angle_beta                 72.076(2)
_cell_angle_gamma                68.194(2)
_cell_volume                     1023.29(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7643
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      60.541
_cell_measurement_theta_min      3.520
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0600 before and 0.0497 after correction.
The Ratio of minimum to maximum transmission is 0.9108.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12534
_diffrn_reflns_point_group_measured_fraction_full 0.903
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.601
_diffrn_reflns_theta_min         3.520
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24954300000000001
_diffrn_source_voltage           69.9
_reflns_Friedel_coverage         0.814
_reflns_Friedel_fraction_full    0.841
_reflns_Friedel_fraction_max     0.788
_reflns_number_gt                7788
_reflns_number_total             8231
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 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 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 3260 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.06(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8231
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.067
_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)+(0.0607P)²+0.1066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1104
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C29(H29), C30(H30),
  C31(H31), C32(H32), C36(H36), C37(H37), C38(H38), C39(H39), C43(H43),
 C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51), C55(H55),
  C56(H56), C57(H57), C58(H58)
;
_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
O1 O 0.3763(3) 0.7154(3) 0.09587(18) 0.0547(6) Uani 1 1 d . . . . .
O2 O 0.6237(3) 0.04283(18) 0.6449(2) 0.0463(5) Uani 1 1 d . . . . .
N1 N 0.3028(2) 0.79963(18) 0.33918(16) 0.0247(4) Uani 1 1 d . . . . .
N2 N 0.5539(2) 0.61660(17) 0.40284(16) 0.0227(4) Uani 1 1 d . . . . .
N3 N 0.4791(2) 0.43378(16) 0.60346(17) 0.0216(4) Uani 1 1 d . . . . .
N4 N 0.7152(2) 0.24834(17) 0.67633(17) 0.0241(4) Uani 1 1 d . . . . .
C1 C 0.6047(5) 0.7866(4) 0.0307(3) 0.0506(8) Uani 1 1 d . . . . .
H1 H 0.624492 0.756971 -0.050010 0.061 Uiso 1 1 calc R U . . .
C2 C 0.7071(5) 0.8430(4) 0.0524(3) 0.0550(8) Uani 1 1 d . . . . .
H2 H 0.797866 0.852620 -0.012851 0.066 Uiso 1 1 calc R U . . .
C3 C 0.6762(5) 0.8858(3) 0.1707(3) 0.0506(8) Uani 1 1 d . . . . .
H3 H 0.745356 0.925903 0.186511 0.061 Uiso 1 1 calc R U . . .
C4 C 0.5455(4) 0.8705(3) 0.2660(2) 0.0383(6) Uani 1 1 d . . . . .
H4 H 0.527452 0.898259 0.346981 0.046 Uiso 1 1 calc R U . . .
C5 C 0.4407(3) 0.8151(2) 0.2445(2) 0.0269(5) Uani 1 1 d . . . . .
C6 C 0.4742(4) 0.7730(3) 0.1252(2) 0.0356(6) Uani 1 1 d . . . . .
C7 C 0.2781(3) 0.6700(3) 0.1912(2) 0.0353(6) Uani 1 1 d . . . . .
C8 C 0.2373(3) 0.7121(2) 0.3121(2) 0.0268(5) Uani 1 1 d . . . . .
C9 C 0.1315(3) 0.6650(3) 0.4027(2) 0.0355(5) Uani 1 1 d . . . . .
H9 H 0.099959 0.692977 0.485781 0.043 Uiso 1 1 calc R U . . .
C10 C 0.0717(4) 0.5780(3) 0.3731(3) 0.0427(6) Uani 1 1 d . . . . .
H10 H -0.000617 0.547336 0.435952 0.051 Uiso 1 1 calc R U . . .
C11 C 0.1165(4) 0.5358(3) 0.2534(3) 0.0461(7) Uani 1 1 d . . . . .
H11 H 0.077084 0.475205 0.233379 0.055 Uiso 1 1 calc R U . . .
C12 C 0.2198(4) 0.5827(3) 0.1624(3) 0.0460(7) Uani 1 1 d . . . . .
H12 H 0.250593 0.554472 0.079469 0.055 Uiso 1 1 calc R U . . .
C13 C 0.3061(3) 0.8046(2) 0.46302(19) 0.0226(4) Uani 1 1 d . . . . .
C14 C 0.4335(3) 0.70331(19) 0.50009(19) 0.0207(4) Uani 1 1 d . . . . .
C15 C 0.4400(3) 0.70176(19) 0.61802(19) 0.0200(4) Uani 1 1 d . . . . .
C16 C 0.3093(3) 0.79759(19) 0.70700(19) 0.0206(4) Uani 1 1 d . . . . .
C17 C 0.1824(3) 0.8971(2) 0.6695(2) 0.0226(4) Uani 1 1 d . . . . .
C18 C 0.1856(3) 0.8987(2) 0.5450(2) 0.0234(4) Uani 1 1 d . . . . .
H18 H 0.102822 0.966067 0.519084 0.028 Uiso 1 1 calc R U . . .
C19 C 0.0495(3) 0.9896(2) 0.7581(2) 0.0274(5) Uani 1 1 d . . . . .
H19 H -0.034107 1.057477 0.733420 0.033 Uiso 1 1 calc R U . . .
C20 C 0.0413(3) 0.9814(2) 0.8794(2) 0.0313(5) Uani 1 1 d . . . . .
H20 H -0.048959 1.042990 0.938324 0.038 Uiso 1 1 calc R U . . .
C21 C 0.1655(3) 0.8824(2) 0.9170(2) 0.0288(5) Uani 1 1 d . . . . .
H21 H 0.158193 0.877360 1.001251 0.035 Uiso 1 1 calc R U . . .
C22 C 0.2974(3) 0.7929(2) 0.83296(19) 0.0246(4) Uani 1 1 d . . . . .
H22 H 0.381526 0.727266 0.859448 0.030 Uiso 1 1 calc R U . . .
C23 C 0.5803(3) 0.5976(2) 0.65000(18) 0.0197(4) Uani 1 1 d . . . . .
C24 C 0.5895(3) 0.47510(19) 0.64120(18) 0.0196(4) Uani 1 1 d . . . . .
C25 C 0.7164(3) 0.37410(19) 0.68003(19) 0.0222(4) Uani 1 1 d . . . . .
C26 C 0.8335(3) 0.3964(2) 0.7188(2) 0.0237(4) Uani 1 1 d . . . . .
H26 H 0.916626 0.328126 0.743539 0.028 Uiso 1 1 calc R U . . .
C27 C 0.8339(3) 0.5206(2) 0.72302(19) 0.0224(4) Uani 1 1 d . . . . .
C28 C 0.7062(3) 0.6223(2) 0.68760(18) 0.0205(4) Uani 1 1 d . . . . .
C29 C 0.7134(3) 0.7447(2) 0.68554(19) 0.0243(4) Uani 1 1 d . . . . .
H29 H 0.630069 0.813621 0.661601 0.029 Uiso 1 1 calc R U . . .
C30 C 0.8396(3) 0.7649(2) 0.7178(2) 0.0285(5) Uani 1 1 d . . . . .
H30 H 0.843290 0.847255 0.714766 0.034 Uiso 1 1 calc R U . . .
C31 C 0.9629(3) 0.6651(3) 0.7552(2) 0.0308(5) Uani 1 1 d . . . . .
H31 H 1.048010 0.680488 0.778871 0.037 Uiso 1 1 calc R U . . .
C32 C 0.9602(3) 0.5456(2) 0.7574(2) 0.0277(5) Uani 1 1 d . . . . .
H32 H 1.044351 0.478420 0.782351 0.033 Uiso 1 1 calc R U . . .
C33 C 0.4813(3) 0.43393(19) 0.49149(19) 0.0211(4) Uani 1 1 d . . . . .
C34 C 0.5673(3) 0.5017(2) 0.39313(19) 0.0217(4) Uani 1 1 d . . . . .
C35 C 0.6605(3) 0.4339(2) 0.2719(2) 0.0248(4) Uani 1 1 d . . . . .
C36 C 0.7801(3) 0.4750(2) 0.1874(2) 0.0327(5) Uani 1 1 d . . . . .
H36 H 0.803015 0.544236 0.209169 0.039 Uiso 1 1 calc R U . . .
C37 C 0.8648(4) 0.4148(3) 0.0725(2) 0.0448(7) Uani 1 1 d . . . . .
H37 H 0.948295 0.440896 0.015469 0.054 Uiso 1 1 calc R U . . .
C38 C 0.8267(5) 0.3157(3) 0.0410(2) 0.0486(7) Uani 1 1 d . . . . .
H38 H 0.886480 0.272895 -0.037401 0.058 Uiso 1 1 calc R U . . .
C39 C 0.7031(4) 0.2787(3) 0.1221(2) 0.0404(6) Uani 1 1 d . . . . .
H39 H 0.676058 0.212831 0.097565 0.049 Uiso 1 1 calc R U . . .
C40 C 0.6168(3) 0.3367(2) 0.2401(2) 0.0285(5) Uani 1 1 d . . . . .
C41 C 0.4833(3) 0.2989(2) 0.3286(2) 0.0289(5) Uani 1 1 d . . . . .
C42 C 0.4139(3) 0.3479(2) 0.4513(2) 0.0255(5) Uani 1 1 d . . . . .
C43 C 0.3002(3) 0.3044(2) 0.5373(3) 0.0344(5) Uani 1 1 d . . . . .
H43 H 0.258111 0.336065 0.620163 0.041 Uiso 1 1 calc R U . . .
C44 C 0.2477(4) 0.2148(3) 0.5029(3) 0.0439(7) Uani 1 1 d . . . . .
H44 H 0.170027 0.184985 0.561639 0.053 Uiso 1 1 calc R U . . .
C45 C 0.3101(4) 0.1697(3) 0.3817(3) 0.0466(7) Uani 1 1 d . . . . .
H45 H 0.272414 0.110198 0.357113 0.056 Uiso 1 1 calc R U . . .
C46 C 0.4259(4) 0.2101(3) 0.2964(3) 0.0403(6) Uani 1 1 d . . . . .
H46 H 0.467868 0.177012 0.214125 0.048 Uiso 1 1 calc R U . . .
C47 C 0.7728(3) 0.1846(2) 0.5601(2) 0.0253(4) Uani 1 1 d . . . . .
C48 C 0.8764(3) 0.2186(2) 0.4573(2) 0.0296(5) Uani 1 1 d . . . . .
H48 H 0.905433 0.289901 0.462835 0.036 Uiso 1 1 calc R U . . .
C49 C 0.9383(3) 0.1491(3) 0.3460(2) 0.0357(5) Uani 1 1 d . . . . .
H49 H 1.008539 0.173622 0.276120 0.043 Uiso 1 1 calc R U . . .
C50 C 0.8981(4) 0.0446(3) 0.3370(3) 0.0394(6) Uani 1 1 d . . . . .
H50 H 0.943007 -0.004165 0.261799 0.047 Uiso 1 1 calc R U . . .
C51 C 0.7919(4) 0.0118(2) 0.4382(3) 0.0393(6) Uani 1 1 d . . . . .
H51 H 0.762347 -0.059138 0.432258 0.047 Uiso 1 1 calc R U . . .
C52 C 0.7288(3) 0.0813(2) 0.5475(3) 0.0326(5) Uani 1 1 d . . . . .
C53 C 0.5419(4) 0.1201(2) 0.7504(3) 0.0360(6) Uani 1 1 d . . . . .
C54 C 0.5849(3) 0.2223(2) 0.7689(2) 0.0282(5) Uani 1 1 d . . . . .
C55 C 0.4995(4) 0.2931(3) 0.8790(2) 0.0384(6) Uani 1 1 d . . . . .
H55 H 0.526363 0.362887 0.893717 0.046 Uiso 1 1 calc R U . . .
C56 C 0.3739(5) 0.2625(3) 0.9688(3) 0.0543(8) Uani 1 1 d . . . . .
H56 H 0.316081 0.311398 1.044110 0.065 Uiso 1 1 calc R U . . .
C57 C 0.3337(5) 0.1614(4) 0.9481(3) 0.0611(10) Uani 1 1 d . . . . .
H57 H 0.248063 0.140943 1.009045 0.073 Uiso 1 1 calc R U . . .
C58 C 0.4180(4) 0.0901(3) 0.8390(3) 0.0536(8) Uani 1 1 d . . . . .
H58 H 0.390691 0.020265 0.824737 0.064 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 C6 1.388(3) . ?
O1 C7 1.378(3) . ?
O2 C52 1.381(3) . ?
O2 C53 1.377(3) . ?
N1 C5 1.422(3) . ?
N1 C8 1.418(3) . ?
N1 C13 1.438(3) . ?
N2 C14 1.411(3) . ?
N2 C34 1.281(3) . ?
N3 C24 1.412(3) . ?
N3 C33 1.282(3) . ?
N4 C25 1.441(3) . ?
N4 C47 1.417(3) . ?
N4 C54 1.417(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.376(5) . ?
C1 C6 1.370(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(4) . ?
C5 C6 1.390(3) . ?
C7 C8 1.394(3) . ?
C7 C12 1.377(4) . ?
C8 C9 1.397(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.432(3) . ?
C13 C18 1.357(3) . ?
C14 C15 1.374(3) . ?
C15 C16 1.435(3) . ?
C15 C23 1.488(3) . ?
C16 C17 1.422(3) . ?
C16 C22 1.419(3) . ?
C17 C18 1.422(3) . ?
C17 C19 1.420(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.373(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.405(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.374(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(3) . ?
C23 C28 1.432(3) . ?
C24 C25 1.437(3) . ?
C25 C26 1.354(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.421(3) . ?
C27 C28 1.427(3) . ?
C27 C32 1.418(3) . ?
C28 C29 1.419(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.376(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.404(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.370(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.499(3) . ?
C33 C42 1.482(3) . ?
C34 C35 1.477(3) . ?
C35 C36 1.400(3) . ?
C35 C40 1.403(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.381(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.391(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.402(3) . ?
C40 C41 1.482(3) . ?
C41 C42 1.413(3) . ?
C41 C46 1.403(3) . ?
C42 C43 1.389(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.392(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.386(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.377(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(3) . ?
C47 C52 1.399(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.395(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.382(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.382(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.375(4) . ?
C53 C54 1.401(3) . ?
C53 C58 1.379(4) . ?
C54 C55 1.385(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.399(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.380(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.378(5) . ?
C58 H58 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
C7 O1 C6 116.87(19) . . ?
C53 O2 C52 117.97(19) . . ?
C5 N1 C13 117.36(18) . . ?
C8 N1 C5 116.16(18) . . ?
C8 N1 C13 115.90(17) . . ?
C34 N2 C14 123.99(18) . . ?
C33 N3 C24 122.00(18) . . ?
C47 N4 C25 117.75(18) . . ?
C54 N4 C25 116.78(18) . . ?
C54 N4 C47 117.34(18) . . ?
C2 C1 H1 119.9 . . ?
C6 C1 H1 119.9 . . ?
C6 C1 C2 120.1(3) . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.1(3) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.7(2) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 N1 122.6(2) . . ?
C4 C5 C6 117.8(2) . . ?
C6 C5 N1 119.6(2) . . ?
O1 C6 C5 121.5(2) . . ?
C1 C6 O1 116.7(2) . . ?
C1 C6 C5 121.8(2) . . ?
O1 C7 C8 121.2(2) . . ?
C12 C7 O1 117.5(2) . . ?
C12 C7 C8 121.3(2) . . ?
C7 C8 N1 120.0(2) . . ?
C7 C8 C9 117.5(2) . . ?
C9 C8 N1 122.5(2) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(2) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.3(3) . . ?
C12 C11 H11 120.4 . . ?
C7 C12 C11 120.5(3) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 N1 118.34(18) . . ?
C18 C13 N1 121.05(19) . . ?
C18 C13 C14 120.50(19) . . ?
N2 C14 C13 113.44(18) . . ?
C15 C14 N2 125.56(19) . . ?
C15 C14 C13 120.77(18) . . ?
C14 C15 C16 119.29(19) . . ?
C14 C15 C23 118.53(17) . . ?
C16 C15 C23 122.15(18) . . ?
C17 C16 C15 119.33(18) . . ?
C22 C16 C15 121.95(19) . . ?
C22 C16 C17 118.65(18) . . ?
C16 C17 C18 119.45(18) . . ?
C19 C17 C16 119.42(19) . . ?
C19 C17 C18 121.0(2) . . ?
C13 C18 C17 120.5(2) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C17 C19 H19 119.8 . . ?
C20 C19 C17 120.3(2) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(2) . . ?
C22 C21 H21 119.7 . . ?
C16 C22 H22 119.7 . . ?
C21 C22 C16 120.6(2) . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C15 118.79(18) . . ?
C24 C23 C28 119.80(19) . . ?
C28 C23 C15 121.40(18) . . ?
N3 C24 C25 112.94(17) . . ?
C23 C24 N3 127.24(18) . . ?
C23 C24 C25 119.72(18) . . ?
C24 C25 N4 118.02(18) . . ?
C26 C25 N4 121.01(19) . . ?
C26 C25 C24 120.98(18) . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 120.94(19) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C28 118.71(18) . . ?
C32 C27 C26 122.1(2) . . ?
C32 C27 C28 119.19(19) . . ?
C27 C28 C23 119.66(18) . . ?
C29 C28 C23 122.00(19) . . ?
C29 C28 C27 118.28(18) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.8(2) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.8(2) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.9(2) . . ?
C32 C31 H31 120.1 . . ?
C27 C32 H32 119.5 . . ?
C31 C32 C27 121.1(2) . . ?
C31 C32 H32 119.5 . . ?
N3 C33 C34 125.13(18) . . ?
N3 C33 C42 117.95(19) . . ?
C42 C33 C34 116.42(18) . . ?
N2 C34 C33 125.26(18) . . ?
N2 C34 C35 117.63(19) . . ?
C35 C34 C33 116.82(18) . . ?
C36 C35 C34 119.2(2) . . ?
C36 C35 C40 121.3(2) . . ?
C40 C35 C34 119.2(2) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 119.9(2) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.3(3) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.9(2) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 121.0(2) . . ?
C40 C39 H39 119.5 . . ?
C35 C40 C41 120.59(19) . . ?
C39 C40 C35 117.4(2) . . ?
C39 C40 C41 122.0(2) . . ?
C42 C41 C40 120.60(19) . . ?
C46 C41 C40 122.1(2) . . ?
C46 C41 C42 117.3(2) . . ?
C41 C42 C33 118.9(2) . . ?
C43 C42 C33 119.7(2) . . ?
C43 C42 C41 120.9(2) . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.4(2) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 120.4 . . ?
C45 C44 C43 119.2(3) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.8(2) . . ?
C46 C45 H45 119.6 . . ?
C41 C46 H46 119.3 . . ?
C45 C46 C41 121.4(2) . . ?
C45 C46 H46 119.3 . . ?
C48 C47 N4 122.3(2) . . ?
C48 C47 C52 118.1(2) . . ?
C52 C47 N4 119.6(2) . . ?
C47 C48 H48 119.7 . . ?
C47 C48 C49 120.6(2) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.3(3) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 120.3 . . ?
C51 C50 C49 119.5(2) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 119.8 . . ?
C52 C51 C50 120.3(2) . . ?
C52 C51 H51 119.8 . . ?
O2 C52 C47 121.6(2) . . ?
C51 C52 O2 117.1(2) . . ?
C51 C52 C47 121.3(2) . . ?
O2 C53 C54 121.9(2) . . ?
O2 C53 C58 116.8(2) . . ?
C58 C53 C54 121.3(3) . . ?
C53 C54 N4 119.4(2) . . ?
C55 C54 N4 122.4(2) . . ?
C55 C54 C53 118.1(2) . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.5(3) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 H56 119.9 . . ?
C57 C56 C55 120.2(3) . . ?
C57 C56 H56 119.9 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 119.9(3) . . ?
C58 C57 H57 120.0 . . ?
C53 C58 H58 120.0 . . ?
C57 C58 C53 120.0(3) . . ?
C57 C58 H58 120.0 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
