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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_202011251_0ma_a_sq_s
_database_code_depnum_ccdc_archive 'CCDC 2059789'
loop_
_audit_author_name
_audit_author_address
'Xing Feng'
;Guangdong University of Technology
China
;
_audit_update_record             
;
2021-01-30 deposited with the CCDC.	2021-08-03 downloaded from the CCDC.
;
_audit_creation_date             2021-01-29
_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         'C51 H33 N'
_chemical_formula_sum            'C51 H35.62 N O1.38'
_chemical_formula_weight         684.15
_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 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   49.1462(19)
_cell_length_b                   9.3232(3)
_cell_length_c                   16.8479(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.840(2)
_cell_angle_gamma                90
_cell_volume                     7555.5(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3065
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6521
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2877
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1131
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39673
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         2.503
_diffrn_ambient_temperature      300.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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                4041
_reflns_number_total             7028
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    ?
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7028
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1617
_refine_ls_R_factor_gt           0.1044
_refine_ls_restrained_S_all      1.064
_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)+(0.1253P)²+9.3905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2497
_refine_ls_wR_factor_ref         0.2785
_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), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C25(H25), C26(H26), C27(H27), C31(H31), C32(H32), C34(H34), C35(H35),
 C37(H37), C38(H38), C42(H42), C43(H43), C46(H46), C47(H47), C48(H48), C50(H50),
  C51(H51)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N -0.28689(10) 0.9924(7) -0.1282(4) 0.138(3) Uani 1 1 d . . . . .
C1 C -0.48351(10) 0.5966(6) -0.6213(3) 0.0658(14) Uani 1 1 d . . . . .
H1 H -0.5018 0.5879 -0.6493 0.079 Uiso 1 1 calc R . . . .
C2 C -0.47207(9) 0.4947(5) -0.5652(3) 0.0634(13) Uani 1 1 d . . . . .
H2 H -0.4826 0.4163 -0.5556 0.076 Uiso 1 1 calc R . . . .
C3 C -0.44471(9) 0.5084(4) -0.5230(3) 0.0525(11) Uani 1 1 d . . . . .
H3 H -0.4371 0.4394 -0.4850 0.063 Uiso 1 1 calc R . . . .
C4 C -0.42898(8) 0.6234(4) -0.5372(2) 0.0408(9) Uani 1 1 d . . . . .
C5 C -0.44028(8) 0.7244(5) -0.5942(3) 0.0506(11) Uani 1 1 d . . . . .
H5 H -0.4296 0.8014 -0.6049 0.061 Uiso 1 1 calc R . . . .
C6 C -0.46767(10) 0.7112(6) -0.6356(3) 0.0662(13) Uani 1 1 d . . . . .
H6 H -0.4753 0.7805 -0.6733 0.079 Uiso 1 1 calc R . . . .
C7 C -0.39984(8) 0.6448(4) -0.4897(3) 0.0420(10) Uani 1 1 d . . . . .
C8 C -0.37788(8) 0.6533(4) -0.5400(2) 0.0421(9) Uani 1 1 d . . . . .
C9 C -0.36025(10) 0.7711(5) -0.5345(3) 0.0590(12) Uani 1 1 d . . . . .
H9 H -0.3623 0.8472 -0.5006 0.071 Uiso 1 1 calc R . . . .
C10 C -0.33959(10) 0.7756(6) -0.5796(3) 0.0748(15) Uani 1 1 d . . . . .
H10 H -0.3278 0.8546 -0.5754 0.090 Uiso 1 1 calc R . . . .
C11 C -0.33637(10) 0.6654(7) -0.6301(3) 0.0704(15) Uani 1 1 d . . . . .
H11 H -0.3223 0.6682 -0.6596 0.085 Uiso 1 1 calc R . . . .
C12 C -0.35402(10) 0.5509(6) -0.6367(3) 0.0698(14) Uani 1 1 d . . . . .
H12 H -0.3521 0.4758 -0.6713 0.084 Uiso 1 1 calc R . . . .
C13 C -0.37454(9) 0.5453(5) -0.5930(3) 0.0557(12) Uani 1 1 d . . . . .
H13 H -0.3865 0.4669 -0.5991 0.067 Uiso 1 1 calc R . . . .
C14 C -0.39406(8) 0.6552(4) -0.4092(2) 0.0410(9) Uani 1 1 d . . . . .
C15 C -0.41631(8) 0.6583(4) -0.3605(2) 0.0419(9) Uani 1 1 d . . . . .
C16 C -0.43807(9) 0.7546(5) -0.3773(3) 0.0522(11) Uani 1 1 d . . . . .
H16 H -0.4385 0.8230 -0.4177 0.063 Uiso 1 1 calc R . . . .
C17 C -0.45952(10) 0.7500(5) -0.3336(3) 0.0647(13) Uani 1 1 d . . . . .
H17 H -0.4743 0.8143 -0.3458 0.078 Uiso 1 1 calc R . . . .
C18 C -0.45875(10) 0.6512(6) -0.2734(3) 0.0650(13) Uani 1 1 d . . . . .
H18 H -0.4731 0.6469 -0.2452 0.078 Uiso 1 1 calc R . . . .
C19 C -0.43684(10) 0.5588(6) -0.2546(3) 0.0684(14) Uani 1 1 d . . . . .
H19 H -0.4361 0.4931 -0.2127 0.082 Uiso 1 1 calc R . . . .
C20 C -0.41562(9) 0.5621(5) -0.2976(3) 0.0561(12) Uani 1 1 d . . . . .
H20 H -0.4007 0.4990 -0.2840 0.067 Uiso 1 1 calc R . . . .
C21 C -0.36493(8) 0.6605(4) -0.3610(2) 0.0414(9) Uani 1 1 d . . . . .
C22 C -0.35621(8) 0.7748(4) -0.3089(2) 0.0458(10) Uani 1 1 d . . . . .
H22 H -0.3687 0.8479 -0.3047 0.055 Uiso 1 1 calc R . . . .
C23 C -0.32939(8) 0.7828(4) -0.2633(3) 0.0493(11) Uani 1 1 d . . . . .
H23 H -0.3239 0.8621 -0.2303 0.059 Uiso 1 1 calc R . . . .
C24 C -0.31039(8) 0.6712(5) -0.2666(3) 0.0492(11) Uani 1 1 d . . . . .
C25 C -0.31937(9) 0.5570(5) -0.3184(3) 0.0543(12) Uani 1 1 d . . . . .
H25 H -0.3072 0.4819 -0.3217 0.065 Uiso 1 1 calc R . . . .
C26 C -0.34592(9) 0.5526(4) -0.3651(3) 0.0500(11) Uani 1 1 d . . . . .
H26 H -0.3512 0.4756 -0.4000 0.060 Uiso 1 1 calc R . . . .
C27 C -0.28175(9) 0.6638(5) -0.2198(3) 0.0563(12) Uani 1 1 d . . . . .
H27 H -0.2723 0.5807 -0.2286 0.068 Uiso 1 1 calc R . . . .
C28 C -0.26664(8) 0.7550(5) -0.1665(3) 0.0518(11) Uani 1 1 d . . . . .
C29 C -0.27827(9) 0.8853(6) -0.1455(4) 0.0753(16) Uani 1 1 d . . . . .
C30 C -0.23710(8) 0.7286(5) -0.1257(3) 0.0527(11) Uani 1 1 d . . . . .
C31 C -0.22379(9) 0.8182(5) -0.0648(3) 0.0533(11) Uani 1 1 d . . . . .
H31 H -0.2336 0.8937 -0.0479 0.064 Uiso 1 1 calc R . . . .
C32 C -0.19625(9) 0.7984(5) -0.0284(3) 0.0548(12) Uani 1 1 d . . . . .
H32 H -0.1880 0.8604 0.0128 0.066 Uiso 1 1 calc R . . . .
C33 C -0.18062(8) 0.6892(4) -0.0515(3) 0.0497(11) Uani 1 1 d . . . . .
C34 C -0.19428(9) 0.5958(6) -0.1108(4) 0.0785(18) Uani 1 1 d . . . . .
H34 H -0.1847 0.5178 -0.1260 0.094 Uiso 1 1 calc R . . . .
C35 C -0.22169(10) 0.6163(6) -0.1476(4) 0.0835(18) Uani 1 1 d . . . . .
H35 H -0.2301 0.5534 -0.1881 0.100 Uiso 1 1 calc R . . . .
C36 C -0.15095(8) 0.6702(4) -0.0130(3) 0.0485(10) Uani 1 1 d . . . . .
C37 C -0.14346(10) 0.6619(5) 0.0711(3) 0.0617(13) Uani 1 1 d . . . . .
H37 H -0.1572 0.6692 0.1014 0.074 Uiso 1 1 calc R . . . .
C38 C -0.11618(11) 0.6432(5) 0.1110(3) 0.0674(14) Uani 1 1 d . . . . .
H38 H -0.1120 0.6367 0.1673 0.081 Uiso 1 1 calc R . . . .
C39 C -0.09495(9) 0.6340(4) 0.0686(3) 0.0519(11) Uani 1 1 d . . . . .
C40 C -0.10179(8) 0.6437(4) -0.0174(3) 0.0461(10) Uani 1 1 d . . . . .
C41 C -0.12992(8) 0.6631(4) -0.0583(2) 0.0435(10) Uani 1 1 d . . . . .
C42 C -0.13491(9) 0.6784(4) -0.1451(3) 0.0508(11) Uani 1 1 d . . . . .
H42 H -0.1530 0.6931 -0.1734 0.061 Uiso 1 1 calc R . . . .
C43 C -0.11440(10) 0.6722(5) -0.1866(3) 0.0605(12) Uani 1 1 d . . . . .
H43 H -0.1187 0.6815 -0.2427 0.073 Uiso 1 1 calc R . . . .
C44 C -0.08633(9) 0.6518(5) -0.1471(3) 0.0563(12) Uani 1 1 d . . . . .
C45 C -0.07994(8) 0.6381(4) -0.0625(3) 0.0496(11) Uani 1 1 d . . . . .
C46 C -0.06452(12) 0.6497(6) -0.1893(4) 0.0836(17) Uani 1 1 d . . . . .
H46 H -0.0684 0.6591 -0.2454 0.100 Uiso 1 1 calc R . . . .
C47 C -0.03744(13) 0.6336(7) -0.1481(5) 0.097(2) Uani 1 1 d . . . . .
H47 H -0.0232 0.6309 -0.1769 0.117 Uiso 1 1 calc R . . . .
C48 C -0.03119(11) 0.6218(6) -0.0659(5) 0.0819(18) Uani 1 1 d . . . . .
H48 H -0.0127 0.6129 -0.0394 0.098 Uiso 1 1 calc R . . . .
C49 C -0.05196(9) 0.6226(4) -0.0206(4) 0.0624(14) Uani 1 1 d . . . . .
C50 C -0.04606(11) 0.6120(5) 0.0659(4) 0.0738(16) Uani 1 1 d . . . . .
H50 H -0.0277 0.6011 0.0935 0.089 Uiso 1 1 calc R . . . .
C51 C -0.06647(11) 0.6174(5) 0.1083(3) 0.0683(14) Uani 1 1 d . . . . .
H51 H -0.0620 0.6103 0.1646 0.082 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C29 1.146(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.376(7) . ?
C1 C6 1.372(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.392(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.371(6) . ?
C4 C5 1.378(6) . ?
C4 C7 1.503(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.504(5) . ?
C7 C14 1.332(5) . ?
C8 C9 1.390(6) . ?
C8 C13 1.378(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.388(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.363(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.366(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.366(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.495(5) . ?
C14 C21 1.494(5) . ?
C15 C16 1.381(6) . ?
C15 C20 1.383(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.404(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.365(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.365(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.387(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.391(5) . ?
C21 C26 1.385(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.385(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.407(6) . ?
C24 C25 1.390(6) . ?
C24 C27 1.467(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(6) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.344(6) . ?
C28 C29 1.417(7) . ?
C28 C30 1.494(6) . ?
C30 C31 1.379(6) . ?
C30 C35 1.387(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.379(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.379(6) . ?
C33 C34 1.391(6) . ?
C33 C36 1.480(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.376(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.392(6) . ?
C36 C41 1.406(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.382(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.383(7) . ?
C39 C40 1.421(6) . ?
C39 C51 1.431(6) . ?
C40 C41 1.424(5) . ?
C40 C45 1.438(6) . ?
C41 C42 1.440(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.341(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.416(6) . ?
C44 C45 1.400(6) . ?
C44 C46 1.402(7) . ?
C45 C49 1.418(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.377(8) . ?
C47 H47 0.9300 . ?
C47 C48 1.359(9) . ?
C48 H48 0.9300 . ?
C48 C49 1.395(7) . ?
C49 C50 1.430(8) . ?
C50 H50 0.9300 . ?
C50 C51 1.347(7) . ?
C51 H51 0.9300 . ?

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
C2 C1 H1 120.3 . . ?
C6 C1 H1 120.3 . . ?
C6 C1 C2 119.5(4) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(4) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 C7 121.4(4) . . ?
C5 C4 C7 118.9(4) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 120.5(5) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C4 C7 C8 115.0(3) . . ?
C14 C7 C4 122.2(4) . . ?
C14 C7 C8 122.8(4) . . ?
C9 C8 C7 121.0(4) . . ?
C13 C8 C7 121.4(4) . . ?
C13 C8 C9 117.7(4) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.3(5) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.7(5) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.1(5) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.9(5) . . ?
C13 C12 H12 119.6 . . ?
C8 C13 H13 119.3 . . ?
C12 C13 C8 121.4(5) . . ?
C12 C13 H13 119.3 . . ?
C7 C14 C15 122.2(4) . . ?
C7 C14 C21 122.4(4) . . ?
C21 C14 C15 115.4(3) . . ?
C16 C15 C14 121.6(4) . . ?
C16 C15 C20 118.3(4) . . ?
C20 C15 C14 120.1(4) . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(5) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.5(5) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 120.8(4) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C14 120.3(3) . . ?
C26 C21 C14 122.0(4) . . ?
C26 C21 C22 117.7(4) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.8(4) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(4) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C27 125.8(4) . . ?
C25 C24 C23 117.6(4) . . ?
C25 C24 C27 116.6(4) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.5(4) . . ?
C26 C25 H25 119.3 . . ?
C21 C26 H26 119.4 . . ?
C25 C26 C21 121.3(4) . . ?
C25 C26 H26 119.4 . . ?
C24 C27 H27 114.1 . . ?
C28 C27 C24 131.8(4) . . ?
C28 C27 H27 114.1 . . ?
C27 C28 C29 120.9(4) . . ?
C27 C28 C30 123.7(4) . . ?
C29 C28 C30 115.4(4) . . ?
N1 C29 C28 178.0(6) . . ?
C31 C30 C28 120.7(4) . . ?
C31 C30 C35 117.0(4) . . ?
C35 C30 C28 122.3(4) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.5(4) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 H32 119.1 . . ?
C33 C32 C31 121.8(4) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 C34 116.8(4) . . ?
C32 C33 C36 121.4(4) . . ?
C34 C33 C36 121.8(4) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.3(4) . . ?
C35 C34 H34 119.3 . . ?
C30 C35 H35 119.2 . . ?
C34 C35 C30 121.5(4) . . ?
C34 C35 H35 119.2 . . ?
C37 C36 C33 118.9(4) . . ?
C37 C36 C41 118.6(4) . . ?
C41 C36 C33 122.4(4) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 C36 122.0(5) . . ?
C38 C37 H37 119.0 . . ?
C37 C38 H38 119.5 . . ?
C37 C38 C39 121.1(5) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 C40 118.5(4) . . ?
C38 C39 C51 122.3(5) . . ?
C40 C39 C51 119.2(5) . . ?
C39 C40 C41 120.3(4) . . ?
C39 C40 C45 119.4(4) . . ?
C41 C40 C45 120.3(4) . . ?
C36 C41 C40 119.5(4) . . ?
C36 C41 C42 123.7(4) . . ?
C40 C41 C42 116.8(4) . . ?
C41 C42 H42 118.8 . . ?
C43 C42 C41 122.4(4) . . ?
C43 C42 H42 118.8 . . ?
C42 C43 H43 119.2 . . ?
C42 C43 C44 121.7(5) . . ?
C44 C43 H43 119.2 . . ?
C45 C44 C43 118.9(4) . . ?
C45 C44 C46 118.6(5) . . ?
C46 C44 C43 122.4(5) . . ?
C44 C45 C40 119.9(4) . . ?
C44 C45 C49 120.5(4) . . ?
C49 C45 C40 119.5(5) . . ?
C44 C46 H46 119.8 . . ?
C47 C46 C44 120.4(6) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 119.5 . . ?
C48 C47 C46 121.0(6) . . ?
C48 C47 H47 119.5 . . ?
C47 C48 H48 119.3 . . ?
C47 C48 C49 121.3(6) . . ?
C49 C48 H48 119.3 . . ?
C45 C49 C50 119.2(5) . . ?
C48 C49 C45 118.1(5) . . ?
C48 C49 C50 122.7(5) . . ?
C49 C50 H50 119.3 . . ?
C51 C50 C49 121.4(5) . . ?
C51 C50 H50 119.3 . . ?
C39 C51 H51 119.4 . . ?
C50 C51 C39 121.3(5) . . ?
C50 C51 H51 119.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_202011261_0m_a_sq_s
_database_code_depnum_ccdc_archive 'CCDC 2059788'
loop_
_audit_author_name
_audit_author_address
'Xing Feng'
;Guangdong University of Technology
China
;
_audit_update_record             
;
2021-06-11 deposited with the CCDC.	2021-08-03 downloaded from the CCDC.
;
_audit_creation_date             2021-05-21
_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         'C51 H33 N'
_chemical_formula_sum            'C51 H33 N O0'
_chemical_formula_weight         659.78
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   51.028(4)
_cell_length_b                   9.1493(5)
_cell_length_c                   16.5315(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.496(3)
_cell_angle_gamma                90
_cell_volume                     7612.3(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6960
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.74
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5433
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1126 before and 0.0796 after correction.
The Ratio of minimum to maximum transmission is 0.7282.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2820
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38330
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.914
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4185
_reflns_number_total             7032
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    ?
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7032
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0774
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1557P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2226
_refine_ls_wR_factor_ref         0.2473
_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:
 C22(H22), C34(H34), C26(H26), C23(H23), C9(H9), C35(H35), C13(H13), C11(H11),
 C25(H25), C20(H20), C18(H18), C10(H10), C12(H12), C16(H16), C2(H2), C45(H45),
 C37(H37), C6(H6), C27(H27), C17(H17), C41(H41), C3(H3), C19(H19), C51(H51),
 C5(H5), C49(H49), C4(H4), C50(H50), C42(H42), C47(H47), C48(H48), C32(H32),
 C31(H31)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C21 C 0.62529(5) 0.3380(3) 0.63018(16) 0.0441(6) Uani 1 1 d . . . . .
C14 C 0.59779(5) 0.3356(3) 0.58399(17) 0.0430(6) Uani 1 1 d . . . . .
C8 C 0.56542(5) 0.3491(3) 0.45389(16) 0.0462(6) Uani 1 1 d . . . . .
C7 C 0.59278(5) 0.3384(3) 0.50107(17) 0.0433(6) Uani 1 1 d . . . . .
C22 C 0.63398(5) 0.2305(3) 0.68679(17) 0.0507(7) Uani 1 1 d . . . . .
H22 H 0.6221 0.1586 0.6973 0.061 Uiso 1 1 calc R . . . .
N1 N 0.70110(6) 0.0490(4) 0.88285(19) 0.0899(10) Uani 1 1 d . . . . .
C29 C 0.70938(5) 0.1425(4) 0.85006(19) 0.0587(8) Uani 1 1 d . . . . .
C24 C 0.67773(5) 0.3348(3) 0.71507(19) 0.0540(7) Uani 1 1 d . . . . .
C34 C 0.79049(5) 0.2311(3) 0.92862(18) 0.0582(8) Uani 1 1 d . . . . .
H34 H 0.7989 0.1859 0.9763 0.070 Uiso 1 1 calc R . . . .
C15 C 0.57635(5) 0.3315(3) 0.63455(16) 0.0443(6) Uani 1 1 d . . . . .
C26 C 0.64302(5) 0.4494(3) 0.61919(18) 0.0516(7) Uani 1 1 d . . . . .
H26 H 0.6375 0.5259 0.5833 0.062 Uiso 1 1 calc R . . . .
C1 C 0.61487(5) 0.3352(3) 0.45229(17) 0.0485(7) Uani 1 1 d . . . . .
C40 C 0.87443(5) 0.3395(3) 1.00749(18) 0.0511(7) Uani 1 1 d . . . . .
C23 C 0.65974(5) 0.2262(3) 0.72826(19) 0.0561(7) Uani 1 1 d . . . . .
H23 H 0.6651 0.1508 0.7650 0.067 Uiso 1 1 calc R . . . .
C9 C 0.54839(5) 0.4615(3) 0.46662(18) 0.0542(7) Uani 1 1 d . . . . .
H9 H 0.5541 0.5329 0.5056 0.065 Uiso 1 1 calc R . . . .
C35 C 0.76346(5) 0.2129(3) 0.90451(19) 0.0587(8) Uani 1 1 d . . . . .
H35 H 0.7542 0.1535 0.9357 0.070 Uiso 1 1 calc R . . . .
C39 C 0.89017(5) 0.3406(3) 0.94465(17) 0.0467(7) Uani 1 1 d . . . . .
C13 C 0.55636(6) 0.2448(3) 0.39526(18) 0.0572(8) Uani 1 1 d . . . . .
H13 H 0.5676 0.1693 0.3848 0.069 Uiso 1 1 calc R . . . .
C11 C 0.51417(6) 0.3642(4) 0.3658(2) 0.0677(9) Uani 1 1 d . . . . .
H11 H 0.4970 0.3688 0.3368 0.081 Uiso 1 1 calc R . . . .
C25 C 0.66860(5) 0.4463(3) 0.66125(19) 0.0577(8) Uani 1 1 d . . . . .
H25 H 0.6801 0.5216 0.6533 0.069 Uiso 1 1 calc R . . . .
C28 C 0.72076(5) 0.2596(3) 0.80981(19) 0.0564(8) Uani 1 1 d . . . . .
C20 C 0.55624(5) 0.2274(3) 0.62342(18) 0.0550(7) Uani 1 1 d . . . . .
H20 H 0.5560 0.1561 0.5833 0.066 Uiso 1 1 calc R . . . .
C33 C 0.80513(5) 0.3148(3) 0.88344(19) 0.0564(8) Uani 1 1 d . . . . .
C18 C 0.53654(6) 0.3343(4) 0.7297(2) 0.0741(10) Uani 1 1 d . . . . .
H18 H 0.5229 0.3369 0.7607 0.089 Uiso 1 1 calc R . . . .
C10 C 0.52308(6) 0.4691(4) 0.42248(19) 0.0620(8) Uani 1 1 d . . . . .
H10 H 0.5120 0.5461 0.4313 0.074 Uiso 1 1 calc R . . . .
C12 C 0.53068(6) 0.2521(4) 0.3519(2) 0.0679(9) Uani 1 1 d . . . . .
H12 H 0.5246 0.1806 0.3133 0.081 Uiso 1 1 calc R . . . .
C16 C 0.57636(5) 0.4345(3) 0.69652(18) 0.0577(8) Uani 1 1 d . . . . .
H16 H 0.5900 0.5030 0.7066 0.069 Uiso 1 1 calc R . . . .
C36 C 0.83445(5) 0.3274(3) 0.90531(18) 0.0504(7) Uani 1 1 d . . . . .
C2 C 0.61694(6) 0.4457(4) 0.39609(18) 0.0616(8) Uani 1 1 d . . . . .
H2 H 0.6038 0.5167 0.3860 0.074 Uiso 1 1 calc R . . . .
C44 C 0.91830(5) 0.3467(3) 0.96426(19) 0.0525(7) Uani 1 1 d . . . . .
C45 C 0.84689(5) 0.3313(3) 0.98597(19) 0.0545(7) Uani 1 1 d . . . . .
H45 H 0.8366 0.3284 1.0273 0.065 Uiso 1 1 calc R . . . .
C37 C 0.85005(5) 0.3317(3) 0.84391(19) 0.0565(7) Uani 1 1 d . . . . .
H37 H 0.8418 0.3314 0.7893 0.068 Uiso 1 1 calc R . . . .
C38 C 0.87766(5) 0.3366(3) 0.86213(19) 0.0519(7) Uani 1 1 d . . . . .
C6 C 0.63382(6) 0.2273(3) 0.4623(2) 0.0634(8) Uani 1 1 d . . . . .
H6 H 0.6323 0.1499 0.4978 0.076 Uiso 1 1 calc R . . . .
C27 C 0.70574(5) 0.3415(3) 0.7534(2) 0.0664(9) Uani 1 1 d . . . . .
H27 H 0.7149 0.4186 0.7345 0.080 Uiso 1 1 calc R . . . .
C17 C 0.55634(6) 0.4355(4) 0.7429(2) 0.0734(10) Uani 1 1 d . . . . .
H17 H 0.5563 0.5057 0.7836 0.088 Uiso 1 1 calc R . . . .
C30 C 0.74984(5) 0.2803(3) 0.8357(2) 0.0613(8) Uani 1 1 d . . . . .
C46 C 0.93389(6) 0.3452(3) 0.9010(2) 0.0611(8) Uani 1 1 d . . . . .
C41 C 0.88751(6) 0.3472(3) 1.0902(2) 0.0644(8) Uani 1 1 d . . . . .
H41 H 0.8774 0.3472 1.1321 0.077 Uiso 1 1 calc R . . . .
C3 C 0.63838(7) 0.4508(5) 0.3552(2) 0.0805(10) Uani 1 1 d . . . . .
H3 H 0.6398 0.5266 0.3186 0.097 Uiso 1 1 calc R . . . .
C19 C 0.53663(6) 0.2292(4) 0.6713(2) 0.0677(9) Uani 1 1 d . . . . .
H19 H 0.5234 0.1584 0.6639 0.081 Uiso 1 1 calc R . . . .
C43 C 0.93078(6) 0.3540(3) 1.0474(2) 0.0616(8) Uani 1 1 d . . . . .
C51 C 0.89406(6) 0.3388(3) 0.7991(2) 0.0674(9) Uani 1 1 d . . . . .
H51 H 0.8861 0.3375 0.7443 0.081 Uiso 1 1 calc R . . . .
C5 C 0.65512(7) 0.2325(4) 0.4203(2) 0.0801(11) Uani 1 1 d . . . . .
H5 H 0.6678 0.1585 0.4278 0.096 Uiso 1 1 calc R . . . .
C49 C 0.95853(6) 0.3592(4) 1.0656(3) 0.0775(10) Uani 1 1 d . . . . .
H49 H 0.9669 0.3648 1.1199 0.093 Uiso 1 1 calc R . . . .
C4 C 0.65771(7) 0.3451(5) 0.3679(2) 0.0865(12) Uani 1 1 d . . . . .
H4 H 0.6724 0.3500 0.3413 0.104 Uiso 1 1 calc R . . . .
C50 C 0.92072(7) 0.3427(4) 0.8185(2) 0.0717(9) Uani 1 1 d . . . . .
H50 H 0.9308 0.3437 0.7765 0.086 Uiso 1 1 calc R . . . .
C42 C 0.91428(6) 0.3545(4) 1.1097(2) 0.0703(9) Uani 1 1 d . . . . .
H42 H 0.9221 0.3600 1.1646 0.084 Uiso 1 1 calc R . . . .
C47 C 0.96152(6) 0.3501(4) 0.9226(3) 0.0798(11) Uani 1 1 d . . . . .
H47 H 0.9720 0.3491 0.8816 0.096 Uiso 1 1 calc R . . . .
C48 C 0.97351(7) 0.3562(4) 1.0034(3) 0.0883(13) Uani 1 1 d . . . . .
H48 H 0.9919 0.3583 1.0163 0.106 Uiso 1 1 calc R . . . .
C32 C 0.79173(6) 0.3802(5) 0.8145(3) 0.1134(18) Uani 1 1 d . . . . .
H32 H 0.8011 0.4391 0.7833 0.136 Uiso 1 1 calc R . . . .
C31 C 0.76468(6) 0.3618(5) 0.7894(3) 0.1087(17) Uani 1 1 d . . . . .
H31 H 0.7564 0.4048 0.7409 0.130 Uiso 1 1 calc R . . . .


_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
C21 C14 1.483(3) . ?
C21 C22 1.380(4) . ?
C21 C26 1.394(4) . ?
C14 C7 1.353(4) . ?
C14 C15 1.483(4) . ?
C8 C7 1.486(4) . ?
C8 C9 1.385(4) . ?
C8 C13 1.384(4) . ?
C7 C1 1.490(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(4) . ?
N1 C29 1.131(4) . ?
C29 C28 1.434(4) . ?
C24 C23 1.394(4) . ?
C24 C25 1.383(4) . ?
C24 C27 1.466(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.381(4) . ?
C34 C33 1.373(4) . ?
C15 C20 1.390(4) . ?
C15 C16 1.392(4) . ?
C26 H26 0.9300 . ?
C26 C25 1.374(4) . ?
C1 C2 1.389(4) . ?
C1 C6 1.373(4) . ?
C40 C39 1.414(4) . ?
C40 C45 1.393(4) . ?
C40 C41 1.421(4) . ?
C23 H23 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.376(4) . ?
C35 H35 0.9300 . ?
C35 C30 1.377(4) . ?
C39 C44 1.420(4) . ?
C39 C38 1.408(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.388(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.366(5) . ?
C11 C12 1.371(5) . ?
C25 H25 0.9300 . ?
C28 C27 1.335(4) . ?
C28 C30 1.487(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.375(4) . ?
C33 C36 1.485(4) . ?
C33 C32 1.367(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.361(5) . ?
C18 C19 1.363(5) . ?
C10 H10 0.9300 . ?
C12 H12 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.375(4) . ?
C36 C45 1.380(4) . ?
C36 C37 1.390(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(4) . ?
C44 C46 1.414(4) . ?
C44 C43 1.418(4) . ?
C45 H45 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.392(4) . ?
C38 C51 1.440(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.383(4) . ?
C27 H27 0.9300 . ?
C17 H17 0.9300 . ?
C30 C31 1.381(4) . ?
C46 C50 1.418(5) . ?
C46 C47 1.397(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.352(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(5) . ?
C19 H19 0.9300 . ?
C43 C49 1.399(4) . ?
C43 C42 1.434(5) . ?
C51 H51 0.9300 . ?
C51 C50 1.346(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.366(5) . ?
C49 H49 0.9300 . ?
C49 C48 1.378(5) . ?
C4 H4 0.9300 . ?
C50 H50 0.9300 . ?
C42 H42 0.9300 . ?
C47 H47 0.9300 . ?
C47 C48 1.376(6) . ?
C48 H48 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.384(5) . ?
C31 H31 0.9300 . ?

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
C22 C21 C14 120.6(2) . . ?
C22 C21 C26 117.8(2) . . ?
C26 C21 C14 121.6(2) . . ?
C7 C14 C21 121.7(2) . . ?
C7 C14 C15 122.6(2) . . ?
C15 C14 C21 115.7(2) . . ?
C9 C8 C7 121.9(2) . . ?
C13 C8 C7 119.9(2) . . ?
C13 C8 C9 118.2(3) . . ?
C14 C7 C8 122.5(2) . . ?
C14 C7 C1 121.0(2) . . ?
C8 C7 C1 116.5(2) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 122.0(2) . . ?
C23 C22 H22 119.0 . . ?
N1 C29 C28 178.1(3) . . ?
C23 C24 C27 125.6(3) . . ?
C25 C24 C23 117.8(2) . . ?
C25 C24 C27 116.6(2) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C33 C34 C35 121.1(3) . . ?
C20 C15 C14 122.7(2) . . ?
C20 C15 C16 118.2(3) . . ?
C16 C15 C14 119.2(2) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.1(3) . . ?
C25 C26 H26 119.9 . . ?
C2 C1 C7 119.7(2) . . ?
C6 C1 C7 122.0(3) . . ?
C6 C1 C2 118.3(3) . . ?
C39 C40 C41 118.2(2) . . ?
C45 C40 C39 118.9(3) . . ?
C45 C40 C41 122.8(3) . . ?
C22 C23 C24 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C34 C35 H35 119.0 . . ?
C30 C35 C34 121.9(3) . . ?
C30 C35 H35 119.0 . . ?
C40 C39 C44 120.5(3) . . ?
C38 C39 C40 119.3(2) . . ?
C38 C39 C44 120.1(3) . . ?
C8 C13 H13 119.8 . . ?
C8 C13 C12 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C24 C25 H25 118.9 . . ?
C26 C25 C24 122.1(3) . . ?
C26 C25 H25 118.9 . . ?
C29 C28 C30 115.0(3) . . ?
C27 C28 C29 120.9(3) . . ?
C27 C28 C30 124.1(3) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.5(3) . . ?
C19 C20 H20 119.8 . . ?
C34 C33 C36 121.8(3) . . ?
C32 C33 C34 117.1(3) . . ?
C32 C33 C36 120.9(3) . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
C13 C12 H12 119.9 . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C45 C36 C33 121.5(3) . . ?
C45 C36 C37 118.5(3) . . ?
C37 C36 C33 120.0(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.8 . . ?
C46 C44 C39 120.1(3) . . ?
C46 C44 C43 120.0(3) . . ?
C43 C44 C39 119.9(3) . . ?
C40 C45 H45 118.9 . . ?
C36 C45 C40 122.2(3) . . ?
C36 C45 H45 118.9 . . ?
C36 C37 H37 119.2 . . ?
C36 C37 C38 121.6(3) . . ?
C38 C37 H37 119.2 . . ?
C39 C38 C51 118.4(3) . . ?
C37 C38 C39 119.4(3) . . ?
C37 C38 C51 122.1(3) . . ?
C1 C6 H6 119.6 . . ?
C1 C6 C5 120.7(3) . . ?
C5 C6 H6 119.6 . . ?
C24 C27 H27 113.4 . . ?
C28 C27 C24 133.2(3) . . ?
C28 C27 H27 113.4 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C35 C30 C28 121.7(3) . . ?
C35 C30 C31 116.8(3) . . ?
C31 C30 C28 121.4(3) . . ?
C44 C46 C50 118.5(3) . . ?
C47 C46 C44 118.6(3) . . ?
C47 C46 C50 123.0(3) . . ?
C40 C41 H41 119.1 . . ?
C42 C41 C40 121.9(3) . . ?
C42 C41 H41 119.1 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C20 C19 H19 119.8 . . ?
C18 C19 C20 120.3(3) . . ?
C18 C19 H19 119.8 . . ?
C44 C43 C42 118.3(3) . . ?
C49 C43 C44 119.1(3) . . ?
C49 C43 C42 122.6(3) . . ?
C38 C51 H51 119.6 . . ?
C50 C51 C38 120.9(3) . . ?
C50 C51 H51 119.6 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5 119.7 . . ?
C43 C49 H49 119.8 . . ?
C48 C49 C43 120.4(4) . . ?
C48 C49 H49 119.8 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4 120.4 . . ?
C46 C50 H50 119.0 . . ?
C51 C50 C46 122.0(3) . . ?
C51 C50 H50 119.0 . . ?
C41 C42 C43 121.2(3) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C46 C47 H47 119.4 . . ?
C48 C47 C46 121.2(4) . . ?
C48 C47 H47 119.4 . . ?
C49 C48 H48 119.6 . . ?
C47 C48 C49 120.8(3) . . ?
C47 C48 H48 119.6 . . ?
C33 C32 H32 118.9 . . ?
C33 C32 C31 122.2(3) . . ?
C31 C32 H32 118.9 . . ?
C30 C31 C32 120.7(3) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
