# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2324129'
loop_
_audit_author_name
_audit_author_address
'Yannan Zhou'
;Qingdao University of Science and Technology
China
;
_audit_update_record             
;
2024-01-06 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_audit_creation_date             2023-10-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H42 N2 O'
_chemical_formula_sum            'C53 H42 N2 O'
_chemical_formula_weight         722.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   8.767(4)
_cell_length_b                   14.833(6)
_cell_length_c                   16.573(6)
_cell_angle_alpha                113.305(6)
_cell_angle_beta                 102.193(7)
_cell_angle_gamma                90.515(7)
_cell_volume                     1924.4(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3130
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.573
_cell_measurement_theta_min      2.389
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5724
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0961 before and 0.0649 after correction.
The Ratio of minimum to maximum transmission is 0.7677.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.1012
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9732
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.389
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4415
_reflns_number_total             6728
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         6728
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0603
_refine_ls_restrained_S_all      0.949
_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)+(0.0769P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1660
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C38(H38A,H38B), C36(H36A,H36B), C39(H39A,H39B)
2.b Aromatic/amide H refined with riding coordinates:
 C46(H46), C33(H33), C24(H24), C26(H26), C29(H29), C23(H23), C27(H27),
 C30(H30), C16(H16), C43(H43), C44(H44), C4(H4), C11(H11), C20(H20), C19(H19),
 C18(H18), C3(H3), C10(H10), C49(H49), C53(H53), C17(H17), C8(H8), C2(H2),
 C1(H1), C52(H52), C9(H9), C50(H50), C51(H51)
2.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C40(H40A,H40B,H40C)
;
_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 0.1453(2) 1.06287(13) 0.45383(12) 0.0446(5) Uani 1 1 d . . . . .
N2 N 0.4907(2) 0.34807(13) 0.88811(12) 0.0275(5) Uani 1 1 d . . . . .
N1 N 0.7415(2) 0.40408(14) 0.91887(13) 0.0292(5) Uani 1 1 d . . . . .
C13 C 0.5703(3) 0.31701(16) 0.95214(15) 0.0265(5) Uani 1 1 d . . . . .
C31 C 0.4618(3) 0.72310(16) 0.54055(15) 0.0281(5) Uani 1 1 d . . . . .
C14 C 0.7239(3) 0.35326(16) 0.97020(15) 0.0274(5) Uani 1 1 d . . . . .
C25 C 0.5156(3) 0.54887(16) 0.69554(15) 0.0262(5) Uani 1 1 d . . . . .
C28 C 0.4953(3) 0.60808(16) 0.64060(15) 0.0271(5) Uani 1 1 d . . . . .
C41 C 0.2719(3) 0.82130(16) 0.51350(15) 0.0264(5) Uani 1 1 d . . . . .
C22 C 0.5622(3) 0.44581(16) 0.80696(15) 0.0263(5) Uani 1 1 d . . . . .
C45 C 0.2770(3) 0.92155(16) 0.43107(15) 0.0285(5) Uani 1 1 d . . . . .
C15 C 0.3312(3) 0.32174(16) 0.83680(15) 0.0273(5) Uani 1 1 d . . . . .
C42 C 0.4144(3) 0.78855(16) 0.49512(15) 0.0271(5) Uani 1 1 d . . . . .
C32 C 0.3480(3) 0.71638(16) 0.58559(15) 0.0264(5) Uani 1 1 d . . . . .
C21 C 0.6013(3) 0.39934(16) 0.87070(16) 0.0279(5) Uani 1 1 d . . . . .
C46 C 0.2054(3) 0.88928(16) 0.48351(15) 0.0265(5) Uani 1 1 d . . . . .
H46 H 0.1110 0.9141 0.4985 0.032 Uiso 1 1 calc R . . . .
C33 C 0.3641(3) 0.65899(16) 0.63440(15) 0.0282(5) Uani 1 1 d . . . . .
H33 H 0.2847 0.6542 0.6641 0.034 Uiso 1 1 calc R . . . .
C34 C 0.2166(3) 0.77772(16) 0.57211(15) 0.0274(5) Uani 1 1 d . . . . .
C24 C 0.6105(3) 0.47299(17) 0.68066(16) 0.0308(6) Uani 1 1 d . . . . .
H24 H 0.6600 0.4552 0.6315 0.037 Uiso 1 1 calc R . . . .
C26 C 0.4413(3) 0.56997(17) 0.76583(16) 0.0331(6) Uani 1 1 d . . . . .
H26 H 0.3735 0.6210 0.7768 0.040 Uiso 1 1 calc R . . . .
C29 C 0.6080(3) 0.61560(17) 0.59446(16) 0.0325(6) Uani 1 1 d . . . . .
H29 H 0.6980 0.5808 0.5976 0.039 Uiso 1 1 calc R . . . .
C23 C 0.6348(3) 0.42254(17) 0.73573(16) 0.0322(6) Uani 1 1 d . . . . .
H23 H 0.7020 0.3713 0.7247 0.039 Uiso 1 1 calc R . . . .
C5 C 0.8430(3) 0.33859(16) 1.03543(15) 0.0293(6) Uani 1 1 d . . . . .
C6 C 0.8005(3) 0.28015(17) 1.07759(16) 0.0319(6) Uani 1 1 d . . . . .
C12 C 0.5200(3) 0.25813(16) 0.99404(16) 0.0295(6) Uani 1 1 d . . . . .
C47 C 0.2063(3) 0.99784(17) 0.40272(17) 0.0317(6) Uani 1 1 d . . . . .
C35 C 0.0580(3) 0.71424(17) 0.52469(16) 0.0313(6) Uani 1 1 d . . . . .
H35A H 0.0228 0.6928 0.5679 0.038 Uiso 1 1 calc R . . . .
H35B H -0.0203 0.7557 0.5086 0.038 Uiso 1 1 calc R . . . .
C48 C 0.2065(3) 0.99495(18) 0.31210(18) 0.0347(6) Uani 1 1 d . . . . .
C27 C 0.4631(3) 0.51900(17) 0.81995(16) 0.0330(6) Uani 1 1 d . . . . .
H27 H 0.4091 0.5344 0.8670 0.040 Uiso 1 1 calc R . . . .
C7 C 0.6382(3) 0.23728(17) 1.05444(16) 0.0331(6) Uani 1 1 d . . . . .
C30 C 0.5925(3) 0.67208(17) 0.54458(16) 0.0326(6) Uani 1 1 d . . . . .
H30 H 0.6702 0.6758 0.5135 0.039 Uiso 1 1 calc R . . . .
C16 C 0.3010(3) 0.24615(18) 0.75241(16) 0.0356(6) Uani 1 1 d . . . . .
H16 H 0.3832 0.2106 0.7299 0.043 Uiso 1 1 calc R . . . .
C43 C 0.4867(3) 0.82104(17) 0.44344(16) 0.0331(6) Uani 1 1 d . . . . .
H43 H 0.5835 0.7984 0.4307 0.040 Uiso 1 1 calc R . . . .
C38 C 0.2030(3) 0.85931(18) 0.66173(16) 0.0359(6) Uani 1 1 d . . . . .
H38A H 0.1184 0.8990 0.6491 0.043 Uiso 1 1 calc R . . . .
H38B H 0.1711 0.8282 0.6994 0.043 Uiso 1 1 calc R . . . .
C44 C 0.4166(3) 0.88676(17) 0.41060(16) 0.0344(6) Uani 1 1 d . . . . .
H44 H 0.4642 0.9082 0.3739 0.041 Uiso 1 1 calc R . . . .
C4 C 0.9979(3) 0.38047(18) 1.05762(17) 0.0364(6) Uani 1 1 d . . . . .
H4 H 1.0259 0.4197 1.0285 0.044 Uiso 1 1 calc R . . . .
C11 C 0.3642(3) 0.22190(18) 0.97950(18) 0.0380(6) Uani 1 1 d . . . . .
H11 H 0.2837 0.2379 0.9406 0.046 Uiso 1 1 calc R . . . .
C20 C 0.2143(3) 0.37315(19) 0.87033(17) 0.0378(6) Uani 1 1 d . . . . .
H20 H 0.2374 0.4253 0.9289 0.045 Uiso 1 1 calc R . . . .
C19 C 0.0624(3) 0.3490(2) 0.81879(19) 0.0432(7) Uani 1 1 d . . . . .
H19 H -0.0200 0.3841 0.8417 0.052 Uiso 1 1 calc R . . . .
C18 C 0.0317(3) 0.2742(2) 0.73456(19) 0.0444(7) Uani 1 1 d . . . . .
H18 H -0.0728 0.2576 0.6987 0.053 Uiso 1 1 calc R . . . .
C36 C 0.0606(3) 0.62365(18) 0.44003(18) 0.0388(6) Uani 1 1 d . . . . .
H36A H 0.1019 0.6442 0.3981 0.047 Uiso 1 1 calc R . . . .
H36B H 0.1328 0.5795 0.4564 0.047 Uiso 1 1 calc R . . . .
C3 C 1.1080(3) 0.36518(19) 1.12052(18) 0.0447(7) Uani 1 1 d . . . . .
H3 H 1.2134 0.3930 1.1348 0.054 Uiso 1 1 calc R . . . .
C10 C 0.3259(4) 0.1637(2) 1.02048(19) 0.0476(7) Uani 1 1 d . . . . .
H10 H 0.2196 0.1403 1.0107 0.057 Uiso 1 1 calc R . . . .
C49 C 0.2050(4) 0.9078(2) 0.23937(18) 0.0496(8) Uani 1 1 d . . . . .
H49 H 0.2142 0.8481 0.2478 0.059 Uiso 1 1 calc R . . . .
C53 C 0.1958(3) 1.0815(2) 0.2992(2) 0.0457(7) Uani 1 1 d . . . . .
H53 H 0.1978 1.1424 0.3491 0.055 Uiso 1 1 calc R . . . .
C17 C 0.1495(3) 0.2228(2) 0.70102(19) 0.0465(7) Uani 1 1 d . . . . .
H17 H 0.1265 0.1710 0.6422 0.056 Uiso 1 1 calc R . . . .
C8 C 0.5947(4) 0.1753(2) 1.09291(19) 0.0467(7) Uani 1 1 d . . . . .
H8 H 0.6731 0.1580 1.1318 0.056 Uiso 1 1 calc R . . . .
C2 C 1.0676(4) 0.3093(2) 1.1639(2) 0.0518(8) Uani 1 1 d . . . . .
H2 H 1.1447 0.3001 1.2089 0.062 Uiso 1 1 calc R . . . .
C1 C 0.9181(3) 0.26738(19) 1.14264(18) 0.0437(7) Uani 1 1 d . . . . .
H1 H 0.8928 0.2285 1.1727 0.052 Uiso 1 1 calc R . . . .
C52 C 0.1824(4) 1.0795(2) 0.2142(2) 0.0595(9) Uani 1 1 d . . . . .
H52 H 0.1765 1.1391 0.2057 0.071 Uiso 1 1 calc R . . . .
C9 C 0.4426(4) 0.1393(2) 1.0759(2) 0.0537(8) Uani 1 1 d . . . . .
H9 H 0.4167 0.0968 1.1025 0.064 Uiso 1 1 calc R . . . .
C39 C 0.3501(4) 0.9278(2) 0.71538(19) 0.0538(8) Uani 1 1 d . . . . .
H39A H 0.4320 0.8896 0.7337 0.065 Uiso 1 1 calc R . . . .
H39B H 0.3880 0.9544 0.6762 0.065 Uiso 1 1 calc R . . . .
C50 C 0.1904(4) 0.9059(2) 0.1544(2) 0.0638(10) Uani 1 1 d . . . . .
H50 H 0.1891 0.8452 0.1045 0.077 Uiso 1 1 calc R . . . .
C51 C 0.1776(4) 0.9917(3) 0.1419(2) 0.0652(10) Uani 1 1 d . . . . .
H51 H 0.1655 0.9904 0.0831 0.078 Uiso 1 1 calc R . . . .
C37 C -0.0989(4) 0.5672(2) 0.3922(2) 0.0633(9) Uani 1 1 d . . . . .
H37A H -0.0902 0.5094 0.3385 0.095 Uiso 1 1 calc GR . . . .
H37B H -0.1703 0.6098 0.3741 0.095 Uiso 1 1 calc GR . . . .
H37C H -0.1400 0.5456 0.4330 0.095 Uiso 1 1 calc GR . . . .
C40 C 0.3280(5) 1.0119(2) 0.7980(2) 0.0715(11) Uani 1 1 d . . . . .
H40A H 0.2473 1.0503 0.7805 0.107 Uiso 1 1 calc GR . . . .
H40B H 0.4271 1.0543 0.8291 0.107 Uiso 1 1 calc GR . . . .
H40C H 0.2951 0.9863 0.8385 0.107 Uiso 1 1 calc GR . . . .


_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 C47 1.220(3) . ?
N2 C13 1.380(3) . ?
N2 C15 1.434(3) . ?
N2 C21 1.371(3) . ?
N1 C14 1.370(3) . ?
N1 C21 1.302(3) . ?
C13 C14 1.371(3) . ?
C13 C12 1.429(3) . ?
C31 C42 1.461(3) . ?
C31 C32 1.391(3) . ?
C31 C30 1.383(3) . ?
C14 C5 1.421(3) . ?
C25 C28 1.483(3) . ?
C25 C24 1.380(3) . ?
C25 C26 1.384(3) . ?
C28 C33 1.390(3) . ?
C28 C29 1.399(3) . ?
C41 C42 1.394(3) . ?
C41 C46 1.374(3) . ?
C41 C34 1.512(3) . ?
C22 C21 1.461(3) . ?
C22 C23 1.384(3) . ?
C22 C27 1.375(3) . ?
C45 C46 1.390(3) . ?
C45 C47 1.482(3) . ?
C45 C44 1.389(3) . ?
C15 C16 1.371(3) . ?
C15 C20 1.364(3) . ?
C42 C43 1.385(3) . ?
C32 C33 1.378(3) . ?
C32 C34 1.509(3) . ?
C46 H46 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.539(3) . ?
C34 C38 1.530(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.378(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.371(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(3) . ?
C23 H23 0.9500 . ?
C5 C6 1.400(3) . ?
C5 C4 1.399(4) . ?
C6 C7 1.462(4) . ?
C6 C1 1.399(3) . ?
C12 C7 1.408(3) . ?
C12 C11 1.399(4) . ?
C47 C48 1.486(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.516(3) . ?
C48 C49 1.373(4) . ?
C48 C53 1.383(3) . ?
C27 H27 0.9500 . ?
C7 C8 1.399(4) . ?
C30 H30 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.374(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.383(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.504(4) . ?
C44 H44 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.355(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.369(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.378(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.365(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.371(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.507(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.380(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.376(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.376(4) . ?
C53 H53 0.9500 . ?
C53 C52 1.376(4) . ?
C17 H17 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.360(4) . ?
C2 H2 0.9500 . ?
C2 C1 1.358(4) . ?
C1 H1 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.370(4) . ?
C9 H9 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.495(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.370(4) . ?
C51 H51 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

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
C13 N2 C15 129.3(2) . . ?
C21 N2 C13 106.20(19) . . ?
C21 N2 C15 123.81(19) . . ?
C21 N1 C14 105.1(2) . . ?
N2 C13 C12 132.2(2) . . ?
C14 C13 N2 105.1(2) . . ?
C14 C13 C12 122.6(2) . . ?
C32 C31 C42 108.5(2) . . ?
C30 C31 C42 131.4(2) . . ?
C30 C31 C32 120.1(2) . . ?
N1 C14 C13 111.0(2) . . ?
N1 C14 C5 127.0(2) . . ?
C13 C14 C5 122.0(2) . . ?
C24 C25 C28 122.2(2) . . ?
C24 C25 C26 117.4(2) . . ?
C26 C25 C28 120.4(2) . . ?
C33 C28 C25 120.8(2) . . ?
C33 C28 C29 117.9(2) . . ?
C29 C28 C25 121.3(2) . . ?
C42 C41 C34 111.17(19) . . ?
C46 C41 C42 120.1(2) . . ?
C46 C41 C34 128.6(2) . . ?
C23 C22 C21 120.3(2) . . ?
C27 C22 C21 121.3(2) . . ?
C27 C22 C23 118.2(2) . . ?
C46 C45 C47 118.6(2) . . ?
C44 C45 C46 120.2(2) . . ?
C44 C45 C47 121.2(2) . . ?
C16 C15 N2 118.2(2) . . ?
C20 C15 N2 120.5(2) . . ?
C20 C15 C16 121.3(2) . . ?
C41 C42 C31 108.0(2) . . ?
C43 C42 C31 131.6(2) . . ?
C43 C42 C41 120.4(2) . . ?
C31 C32 C34 111.1(2) . . ?
C33 C32 C31 120.5(2) . . ?
C33 C32 C34 128.4(2) . . ?
N2 C21 C22 122.8(2) . . ?
N1 C21 N2 112.6(2) . . ?
N1 C21 C22 124.6(2) . . ?
C41 C46 C45 119.7(2) . . ?
C41 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C28 C33 H33 119.7 . . ?
C32 C33 C28 120.6(2) . . ?
C32 C33 H33 119.7 . . ?
C41 C34 C35 112.04(19) . . ?
C41 C34 C38 110.60(18) . . ?
C32 C34 C41 101.19(18) . . ?
C32 C34 C35 111.88(19) . . ?
C32 C34 C38 111.55(19) . . ?
C38 C34 C35 109.39(19) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 C25 121.2(2) . . ?
C23 C24 H24 119.4 . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.5(2) . . ?
C27 C26 H26 119.2 . . ?
C28 C29 H29 119.0 . . ?
C30 C29 C28 122.0(2) . . ?
C30 C29 H29 119.0 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.7(2) . . ?
C24 C23 H23 119.7 . . ?
C6 C5 C14 117.7(2) . . ?
C4 C5 C14 121.9(2) . . ?
C4 C5 C6 120.4(2) . . ?
C5 C6 C7 120.0(2) . . ?
C1 C6 C5 117.2(2) . . ?
C1 C6 C7 122.8(2) . . ?
C7 C12 C13 116.2(2) . . ?
C11 C12 C13 124.5(2) . . ?
C11 C12 C7 119.3(2) . . ?
O1 C47 C45 119.6(2) . . ?
O1 C47 C48 119.7(2) . . ?
C45 C47 C48 120.7(2) . . ?
C34 C35 H35A 108.6 . . ?
C34 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 C34 114.62(19) . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C49 C48 C47 121.7(2) . . ?
C49 C48 C53 119.1(3) . . ?
C53 C48 C47 119.0(2) . . ?
C22 C27 H27 119.6 . . ?
C26 C27 C22 120.9(2) . . ?
C26 C27 H27 119.6 . . ?
C12 C7 C6 121.3(2) . . ?
C8 C7 C6 120.9(2) . . ?
C8 C7 C12 117.8(2) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 C31 118.9(2) . . ?
C29 C30 H30 120.5 . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.8(2) . . ?
C17 C16 H16 120.6 . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.4(2) . . ?
C44 C43 H43 120.3 . . ?
C34 C38 H38A 108.5 . . ?
C34 C38 H38B 108.5 . . ?
H38A C38 H38B 107.5 . . ?
C39 C38 C34 115.2(2) . . ?
C39 C38 H38A 108.5 . . ?
C39 C38 H38B 108.5 . . ?
C45 C44 H44 119.9 . . ?
C43 C44 C45 120.2(2) . . ?
C43 C44 H44 119.9 . . ?
C5 C4 H4 119.9 . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C12 C11 H11 119.5 . . ?
C10 C11 C12 121.0(3) . . ?
C10 C11 H11 119.5 . . ?
C15 C20 H20 120.2 . . ?
C15 C20 C19 119.7(2) . . ?
C19 C20 H20 120.2 . . ?
C20 C19 H19 120.3 . . ?
C18 C19 C20 119.3(2) . . ?
C18 C19 H19 120.3 . . ?
C19 C18 H18 119.6 . . ?
C19 C18 C17 120.9(3) . . ?
C17 C18 H18 119.6 . . ?
C35 C36 H36A 109.0 . . ?
C35 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C37 C36 C35 113.0(2) . . ?
C37 C36 H36A 109.0 . . ?
C37 C36 H36B 109.0 . . ?
C4 C3 H3 119.9 . . ?
C4 C3 C2 120.1(3) . . ?
C2 C3 H3 119.9 . . ?
C11 C10 H10 120.2 . . ?
C11 C10 C9 119.5(3) . . ?
C9 C10 H10 120.2 . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.6(3) . . ?
C50 C49 H49 119.7 . . ?
C48 C53 H53 120.0 . . ?
C52 C53 C48 120.1(3) . . ?
C52 C53 H53 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 120.0 . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.5(3) . . ?
C9 C8 H8 119.2 . . ?
C3 C2 H2 119.8 . . ?
C1 C2 C3 120.4(3) . . ?
C1 C2 H2 119.8 . . ?
C6 C1 H1 119.2 . . ?
C2 C1 C6 121.6(3) . . ?
C2 C1 H1 119.2 . . ?
C53 C52 H52 119.9 . . ?
C51 C52 C53 120.2(3) . . ?
C51 C52 H52 119.9 . . ?
C10 C9 H9 119.7 . . ?
C8 C9 C10 120.7(3) . . ?
C8 C9 H9 119.7 . . ?
C38 C39 H39A 108.9 . . ?
C38 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 C38 113.5(3) . . ?
C40 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 119.9(3) . . ?
C51 C50 H50 120.0 . . ?
C52 C51 C50 120.0(3) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
