# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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. 
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data_tyn-116
_database_code_depnum_ccdc_archive 'CCDC 2176133'
loop_
_audit_author_name
_audit_author_address
'Ya-nan Tian'
;Guilin University of Technology
China
;
_audit_update_record             
;
2022-05-31 deposited with the CCDC.	2022-11-10 downloaded from the CCDC.
;
_audit_creation_date             2021-07-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H30 N2 O2'
_chemical_formula_sum            'C34 H30 N2 O2'
_chemical_formula_weight         498.60
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.3102(5)
_cell_length_b                   13.4519(8)
_cell_length_c                   23.6430(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2643.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      60.40
_cell_measurement_theta_min      2.86
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0901 before and 0.0700 after correction.
The Ratio of minimum to maximum transmission is 0.8542.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull colourless'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23771
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.742
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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         0.746
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.968
_reflns_number_gt                5305
_reflns_number_total             5985
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 2022 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.5(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5985
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0516P)²+0.5176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1129
_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 Ternary CH refined with riding coordinates:
 C28(H28)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C7(H7), C19(H19), C10(H10), C4(H4), C22(H22), C15(H15), C3(H3),
 C18(H18), C16(H16), C23(H23), C24(H24), C26(H26), C25(H25), C12(H12), C14(H14),
  C13(H13)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C27(H27A,H27B,H27C), C1(H1A,H1B,H1C), C8(H8A,H8B,H8C)
;
_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
N2 N 0.6079(2) 0.53391(13) 0.26110(8) 0.0248(4) Uani 1 1 d . . . . .
O2 O 0.7057(2) 0.68573(15) 0.50016(7) 0.0472(5) Uani 1 1 d . . . . .
O1 O 0.4291(3) 0.31381(15) 0.50664(8) 0.0548(6) Uani 1 1 d . . . . .
N1 N 0.3875(2) 0.44578(14) 0.27830(8) 0.0309(4) Uani 1 1 d . . . . .
C20 C 0.9763(3) 0.69421(17) 0.24263(9) 0.0273(5) Uani 1 1 d . . . . .
C33 C 0.5772(3) 0.54118(16) 0.31942(9) 0.0253(4) Uani 1 1 d . . . . .
C32 C 0.4882(3) 0.47432(17) 0.23813(10) 0.0284(5) Uani 1 1 d . . . . .
C6 C 0.6798(3) 0.60081(16) 0.35492(9) 0.0251(4) Uani 1 1 d . . . . .
C30 C 0.7396(3) 0.58438(16) 0.23620(9) 0.0256(4) Uani 1 1 d . . . . .
C34 C 0.4406(3) 0.48513(16) 0.32849(9) 0.0272(4) Uani 1 1 d . . . . .
C11 C 0.3546(3) 0.46262(17) 0.38206(10) 0.0311(5) Uani 1 1 d . . . . .
C17 C 1.1282(3) 0.65215(19) 0.24123(11) 0.0340(5) Uani 1 1 d . . . . .
H17 H 1.144411 0.587334 0.256127 0.041 Uiso 1 1 calc R U . . .
C31 C 0.8386(3) 0.63950(16) 0.26916(9) 0.0261(4) Uani 1 1 d . . . . .
C28 C 0.4701(3) 0.43649(18) 0.17860(10) 0.0335(5) Uani 1 1 d . . . . .
H28 H 0.543132 0.475133 0.153180 0.040 Uiso 1 1 calc R U . . .
C7 C 0.6496(3) 0.61441(17) 0.41254(9) 0.0306(5) Uani 1 1 d . . . . .
H7 H 0.559851 0.582466 0.429553 0.037 Uiso 1 1 calc R U . . .
C5 C 0.8130(3) 0.64875(16) 0.32968(9) 0.0269(4) Uani 1 1 d . . . . .
C21 C 0.7647(3) 0.57438(16) 0.17425(10) 0.0285(5) Uani 1 1 d . . . . .
C2 C 0.7489(3) 0.67390(18) 0.44506(10) 0.0335(5) Uani 1 1 d . . . . .
C19 C 0.9549(3) 0.78960(18) 0.22116(11) 0.0350(5) Uani 1 1 d . . . . .
H19 H 0.851455 0.819646 0.221998 0.042 Uiso 1 1 calc R U . . .
C10 C 0.4250(3) 0.40084(18) 0.42169(10) 0.0356(5) Uani 1 1 d . . . . .
H10 H 0.528515 0.373834 0.414315 0.043 Uiso 1 1 calc R U . . .
C4 C 0.9135(3) 0.70726(18) 0.36391(10) 0.0336(5) Uani 1 1 d . . . . .
H4 H 1.004626 0.738679 0.347532 0.040 Uiso 1 1 calc R U . . .
C22 C 0.8605(3) 0.4981(2) 0.15337(11) 0.0381(6) Uani 1 1 d . . . . .
H22 H 0.914742 0.454898 0.178780 0.046 Uiso 1 1 calc R U . . .
C15 C 1.2357(3) 0.7980(2) 0.19727(12) 0.0425(6) Uani 1 1 d . . . . .
H15 H 1.324607 0.833343 0.181982 0.051 Uiso 1 1 calc R U . . .
C9 C 0.3476(4) 0.3773(2) 0.47219(11) 0.0424(6) Uani 1 1 d . . . . .
C3 C 0.8828(3) 0.72016(19) 0.42077(11) 0.0372(6) Uani 1 1 d . . . . .
H3 H 0.952045 0.760141 0.443232 0.045 Uiso 1 1 calc R U . . .
C18 C 1.0851(3) 0.8409(2) 0.19848(12) 0.0416(6) Uani 1 1 d . . . . .
H18 H 1.070111 0.905950 0.183719 0.050 Uiso 1 1 calc R U . . .
C16 C 1.2562(3) 0.7036(2) 0.21837(12) 0.0431(6) Uani 1 1 d . . . . .
H16 H 1.359563 0.673516 0.217201 0.052 Uiso 1 1 calc R U . . .
C23 C 0.6911(3) 0.63944(19) 0.13669(10) 0.0389(6) Uani 1 1 d . . . . .
H23 H 0.629252 0.693605 0.150526 0.047 Uiso 1 1 calc R U . . .
C24 C 0.8770(4) 0.4851(2) 0.09588(12) 0.0510(7) Uani 1 1 d . . . . .
H24 H 0.942453 0.432881 0.081698 0.061 Uiso 1 1 calc R U . . .
C26 C 0.7083(4) 0.6251(2) 0.07877(12) 0.0514(8) Uani 1 1 d . . . . .
H26 H 0.657117 0.669038 0.052984 0.062 Uiso 1 1 calc R U . . .
C25 C 0.7987(4) 0.5478(3) 0.05894(12) 0.0556(8) Uani 1 1 d . . . . .
H25 H 0.807739 0.537197 0.019336 0.067 Uiso 1 1 calc R U . . .
C29 C 0.5176(4) 0.3277(2) 0.17673(13) 0.0549(8) Uani 1 1 d . . . . .
H29A H 0.631563 0.321004 0.186746 0.082 Uiso 1 1 calc R U . . .
H29B H 0.500158 0.301649 0.138507 0.082 Uiso 1 1 calc R U . . .
H29C H 0.451958 0.290131 0.203711 0.082 Uiso 1 1 calc R U . . .
C12 C 0.2026(4) 0.5009(2) 0.39268(14) 0.0510(7) Uani 1 1 d . . . . .
H12 H 0.151630 0.542737 0.365720 0.061 Uiso 1 1 calc R U . . .
C27 C 0.2973(4) 0.4488(3) 0.15826(13) 0.0560(8) Uani 1 1 d . . . . .
H27A H 0.224420 0.413979 0.184113 0.084 Uiso 1 1 calc R U . . .
H27B H 0.286644 0.420841 0.120175 0.084 Uiso 1 1 calc R U . . .
H27C H 0.269672 0.519651 0.157396 0.084 Uiso 1 1 calc R U . . .
C14 C 0.1972(4) 0.4170(3) 0.48279(14) 0.0595(9) Uani 1 1 d . . . . .
H14 H 0.143262 0.402617 0.517262 0.071 Uiso 1 1 calc R U . . .
C1 C 0.8082(4) 0.7448(4) 0.53519(14) 0.0730(12) Uani 1 1 d . . . . .
H1A H 0.818156 0.811599 0.518979 0.109 Uiso 1 1 calc R U . . .
H1B H 0.914828 0.713924 0.537382 0.109 Uiso 1 1 calc R U . . .
H1C H 0.761938 0.749483 0.573221 0.109 Uiso 1 1 calc R U . . .
C13 C 0.1258(4) 0.4776(3) 0.44290(16) 0.0698(10) Uani 1 1 d . . . . .
H13 H 0.021768 0.503969 0.450100 0.084 Uiso 1 1 calc R U . . .
C8 C 0.3597(6) 0.2901(3) 0.56030(14) 0.0754(11) Uani 1 1 d . . . . .
H8A H 0.255506 0.257520 0.554572 0.113 Uiso 1 1 calc R U . . .
H8B H 0.344389 0.351248 0.582173 0.113 Uiso 1 1 calc R U . . .
H8C H 0.431734 0.245243 0.580954 0.113 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
N2 C33 1.406(3) . ?
N2 C32 1.388(3) . ?
N2 C30 1.416(3) . ?
O2 C2 1.361(3) . ?
O2 C1 1.429(4) . ?
O1 C9 1.361(3) . ?
O1 C8 1.430(4) . ?
N1 C32 1.323(3) . ?
N1 C34 1.372(3) . ?
C20 C17 1.384(3) . ?
C20 C31 1.498(3) . ?
C20 C19 1.391(3) . ?
C33 C6 1.440(3) . ?
C33 C34 1.380(3) . ?
C32 C28 1.504(3) . ?
C6 C7 1.397(3) . ?
C6 C5 1.413(3) . ?
C30 C31 1.354(3) . ?
C30 C21 1.486(3) . ?
C34 C11 1.485(3) . ?
C11 C10 1.382(3) . ?
C11 C12 1.387(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.380(3) . ?
C31 C5 1.452(3) . ?
C28 H28 1.0000 . ?
C28 C29 1.517(4) . ?
C28 C27 1.523(4) . ?
C7 H7 0.9500 . ?
C7 C2 1.383(3) . ?
C5 C4 1.404(3) . ?
C21 C22 1.389(3) . ?
C21 C23 1.389(3) . ?
C2 C3 1.398(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.391(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.393(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.379(3) . ?
C22 H22 0.9500 . ?
C22 C24 1.377(4) . ?
C15 H15 0.9500 . ?
C15 C18 1.379(4) . ?
C15 C16 1.375(4) . ?
C9 C14 1.382(5) . ?
C3 H3 0.9500 . ?
C18 H18 0.9500 . ?
C16 H16 0.9500 . ?
C23 H23 0.9500 . ?
C23 C26 1.390(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.377(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.366(5) . ?
C25 H25 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.384(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C13 1.381(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C13 H13 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 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
C33 N2 C30 120.96(18) . . ?
C32 N2 C33 107.11(18) . . ?
C32 N2 C30 131.92(19) . . ?
C2 O2 C1 117.6(2) . . ?
C9 O1 C8 118.1(3) . . ?
C32 N1 C34 107.79(19) . . ?
C17 C20 C31 120.4(2) . . ?
C17 C20 C19 119.0(2) . . ?
C19 C20 C31 120.5(2) . . ?
N2 C33 C6 120.20(19) . . ?
C34 C33 N2 105.28(18) . . ?
C34 C33 C6 134.5(2) . . ?
N2 C32 C28 129.3(2) . . ?
N1 C32 N2 109.88(19) . . ?
N1 C32 C28 120.7(2) . . ?
C7 C6 C33 122.3(2) . . ?
C7 C6 C5 119.5(2) . . ?
C5 C6 C33 118.14(19) . . ?
N2 C30 C21 118.36(18) . . ?
C31 C30 N2 119.54(19) . . ?
C31 C30 C21 122.1(2) . . ?
N1 C34 C33 109.93(19) . . ?
N1 C34 C11 120.3(2) . . ?
C33 C34 C11 129.8(2) . . ?
C10 C11 C34 119.8(2) . . ?
C10 C11 C12 119.1(2) . . ?
C12 C11 C34 121.1(2) . . ?
C20 C17 H17 119.7 . . ?
C16 C17 C20 120.5(2) . . ?
C16 C17 H17 119.7 . . ?
C30 C31 C20 119.48(19) . . ?
C30 C31 C5 121.64(19) . . ?
C5 C31 C20 118.86(19) . . ?
C32 C28 H28 109.0 . . ?
C32 C28 C29 109.1(2) . . ?
C32 C28 C27 110.7(2) . . ?
C29 C28 H28 109.0 . . ?
C29 C28 C27 110.0(2) . . ?
C27 C28 H28 109.0 . . ?
C6 C7 H7 119.7 . . ?
C2 C7 C6 120.7(2) . . ?
C2 C7 H7 119.7 . . ?
C6 C5 C31 119.48(19) . . ?
C4 C5 C6 118.6(2) . . ?
C4 C5 C31 121.9(2) . . ?
C22 C21 C30 119.9(2) . . ?
C23 C21 C30 120.8(2) . . ?
C23 C21 C22 119.4(2) . . ?
O2 C2 C7 116.3(2) . . ?
O2 C2 C3 123.4(2) . . ?
C7 C2 C3 120.3(2) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 119.9(2) . . ?
C18 C19 H19 120.0 . . ?
C11 C10 H10 119.3 . . ?
C11 C10 C9 121.5(3) . . ?
C9 C10 H10 119.3 . . ?
C5 C4 H4 119.3 . . ?
C3 C4 C5 121.5(2) . . ?
C3 C4 H4 119.3 . . ?
C21 C22 H22 119.9 . . ?
C24 C22 C21 120.1(3) . . ?
C24 C22 H22 119.9 . . ?
C18 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C16 C15 C18 119.4(2) . . ?
O1 C9 C10 115.2(3) . . ?
O1 C9 C14 125.7(3) . . ?
C14 C9 C10 119.1(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C19 C18 H18 119.8 . . ?
C15 C18 C19 120.4(2) . . ?
C15 C18 H18 119.8 . . ?
C17 C16 H16 119.7 . . ?
C15 C16 C17 120.7(3) . . ?
C15 C16 H16 119.7 . . ?
C21 C23 H23 120.1 . . ?
C21 C23 C26 119.8(3) . . ?
C26 C23 H23 120.1 . . ?
C22 C24 H24 120.0 . . ?
C25 C24 C22 120.1(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C26 H26 120.0 . . ?
C25 C26 C23 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 H25 119.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C9 C14 H14 120.2 . . ?
C13 C14 C9 119.5(3) . . ?
C13 C14 H14 120.2 . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.5(3) . . ?
C14 C13 H13 119.3 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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
N2 C33 C6 C7 176.7(2) . . . . ?
N2 C33 C6 C5 -1.7(3) . . . . ?
N2 C33 C34 N1 -0.7(2) . . . . ?
N2 C33 C34 C11 177.8(2) . . . . ?
N2 C32 C28 C29 103.8(3) . . . . ?
N2 C32 C28 C27 -135.0(3) . . . . ?
N2 C30 C31 C20 -178.99(19) . . . . ?
N2 C30 C31 C5 -0.3(3) . . . . ?
N2 C30 C21 C22 -90.0(3) . . . . ?
N2 C30 C21 C23 88.8(3) . . . . ?
O2 C2 C3 C4 -177.2(2) . . . . ?
O1 C9 C14 C13 -177.5(3) . . . . ?
N1 C32 C28 C29 -71.2(3) . . . . ?
N1 C32 C28 C27 49.9(3) . . . . ?
N1 C34 C11 C10 108.7(3) . . . . ?
N1 C34 C11 C12 -70.0(3) . . . . ?
C20 C17 C16 C15 0.9(4) . . . . ?
C20 C31 C5 C6 177.5(2) . . . . ?
C20 C31 C5 C4 -0.1(3) . . . . ?
C20 C19 C18 C15 -0.2(4) . . . . ?
C33 N2 C32 N1 0.4(3) . . . . ?
C33 N2 C32 C28 -175.1(2) . . . . ?
C33 N2 C30 C31 0.8(3) . . . . ?
C33 N2 C30 C21 -179.49(19) . . . . ?
C33 C6 C7 C2 -178.6(2) . . . . ?
C33 C6 C5 C31 2.2(3) . . . . ?
C33 C6 C5 C4 179.8(2) . . . . ?
C33 C34 C11 C10 -69.6(3) . . . . ?
C33 C34 C11 C12 111.8(3) . . . . ?
C32 N2 C33 C6 -178.50(19) . . . . ?
C32 N2 C33 C34 0.2(2) . . . . ?
C32 N2 C30 C31 179.2(2) . . . . ?
C32 N2 C30 C21 -1.1(3) . . . . ?
C32 N1 C34 C33 0.9(3) . . . . ?
C32 N1 C34 C11 -177.7(2) . . . . ?
C6 C33 C34 N1 177.7(2) . . . . ?
C6 C33 C34 C11 -3.8(4) . . . . ?
C6 C7 C2 O2 177.4(2) . . . . ?
C6 C7 C2 C3 -1.0(4) . . . . ?
C6 C5 C4 C3 -1.3(3) . . . . ?
C30 N2 C33 C6 0.2(3) . . . . ?
C30 N2 C33 C34 178.91(19) . . . . ?
C30 N2 C32 N1 -178.2(2) . . . . ?
C30 N2 C32 C28 6.4(4) . . . . ?
C30 C31 C5 C6 -1.2(3) . . . . ?
C30 C31 C5 C4 -178.8(2) . . . . ?
C30 C21 C22 C24 176.4(2) . . . . ?
C30 C21 C23 C26 -176.1(2) . . . . ?
C34 N1 C32 N2 -0.8(3) . . . . ?
C34 N1 C32 C28 175.1(2) . . . . ?
C34 C33 C6 C7 -1.5(4) . . . . ?
C34 C33 C6 C5 -180.0(2) . . . . ?
C34 C11 C10 C9 -179.4(2) . . . . ?
C34 C11 C12 C13 179.5(3) . . . . ?
C11 C10 C9 O1 178.5(2) . . . . ?
C11 C10 C9 C14 -0.2(4) . . . . ?
C11 C12 C13 C14 0.0(6) . . . . ?
C17 C20 C31 C30 -95.2(3) . . . . ?
C17 C20 C31 C5 86.1(3) . . . . ?
C17 C20 C19 C18 0.3(4) . . . . ?
C31 C20 C17 C16 -178.0(2) . . . . ?
C31 C20 C19 C18 177.7(2) . . . . ?
C31 C30 C21 C22 89.7(3) . . . . ?
C31 C30 C21 C23 -91.5(3) . . . . ?
C31 C5 C4 C3 176.2(2) . . . . ?
C7 C6 C5 C31 -176.3(2) . . . . ?
C7 C6 C5 C4 1.4(3) . . . . ?
C7 C2 C3 C4 1.0(4) . . . . ?
C5 C6 C7 C2 -0.3(3) . . . . ?
C5 C4 C3 C2 0.1(4) . . . . ?
C21 C30 C31 C20 1.3(3) . . . . ?
C21 C30 C31 C5 -180.0(2) . . . . ?
C21 C22 C24 C25 0.1(4) . . . . ?
C21 C23 C26 C25 -0.7(4) . . . . ?
C19 C20 C17 C16 -0.6(4) . . . . ?
C19 C20 C31 C30 87.5(3) . . . . ?
C19 C20 C31 C5 -91.2(3) . . . . ?
C10 C11 C12 C13 0.9(5) . . . . ?
C10 C9 C14 C13 1.0(5) . . . . ?
C22 C21 C23 C26 2.8(4) . . . . ?
C22 C24 C25 C26 2.0(5) . . . . ?
C9 C14 C13 C12 -0.9(6) . . . . ?
C18 C15 C16 C17 -0.7(4) . . . . ?
C16 C15 C18 C19 0.4(4) . . . . ?
C23 C21 C22 C24 -2.5(4) . . . . ?
C23 C26 C25 C24 -1.7(5) . . . . ?
C12 C11 C10 C9 -0.8(4) . . . . ?
C1 O2 C2 C7 178.5(3) . . . . ?
C1 O2 C2 C3 -3.2(4) . . . . ?
C8 O1 C9 C10 177.2(3) . . . . ?
C8 O1 C9 C14 -4.3(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_tyn-84
_database_code_depnum_ccdc_archive 'CCDC 2176134'
loop_
_audit_author_name
_audit_author_address
'Ya-nan Tian'
;Guilin University of Technology
China
;
_audit_update_record             
;
2022-05-31 deposited with the CCDC.	2022-11-10 downloaded from the CCDC.
;
_audit_creation_date             2021-07-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H24 N2'
_chemical_formula_sum            'C35 H24 N2'
_chemical_formula_weight         472.56
_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'

_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                   9.9002(17)
_cell_length_b                   10.9305(19)
_cell_length_c                   12.260(2)
_cell_angle_alpha                109.205(7)
_cell_angle_beta                 92.503(8)
_cell_angle_gamma                101.866(8)
_cell_volume                     1217.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7605
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      54.08
_cell_measurement_theta_min      4.85
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5369
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1566 before and 0.1060 after correction.
The Ratio of minimum to maximum transmission is 0.7153.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13958
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.408
_diffrn_reflns_theta_min         2.117
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.979
_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                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1993706
_diffrn_source_voltage           69.71
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3384
_reflns_number_total             4390
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.08(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0748
_refine_ls_restrained_S_all      1.078
_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)+(0.1570P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2064
_refine_ls_wR_factor_ref         0.2274
_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:
 C7(H7), C21(H21), C25(H25), C11(H11), C23(H23), C30(H30), C5(H5), C9(H9),
 C3(H3), C26(H26), C22(H22), C20(H20), C8(H8), C6(H6), C29(H29), C15(H15),
 C2(H2), C17(H17), C19(H19), C12(H12), C13(H13), C1(H1), C18(H18), C14(H14)
;
_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
N1 N 0.74604(18) 0.51796(16) 0.49684(14) 0.0206(5) Uani 1 1 d . . . . .
N2 N 0.79095(18) 0.71720(17) 0.47303(15) 0.0220(5) Uani 1 1 d . . . . .
C10 C 0.6426(2) 0.39321(19) 0.74228(18) 0.0216(5) Uani 1 1 d . . . . .
C24 C 0.8572(2) 0.6620(2) 0.27418(18) 0.0226(5) Uani 1 1 d . . . . .
C27 C 0.7198(2) 0.7091(2) 0.66226(17) 0.0211(5) Uani 1 1 d . . . . .
C7 C 0.5785(3) 0.2439(2) 0.8868(2) 0.0300(6) Uani 1 1 d . . . . .
H7 H 0.557504 0.193627 0.936664 0.036 Uiso 1 1 calc R U . . .
C28 C 0.6838(2) 0.6235(2) 0.72591(18) 0.0204(5) Uani 1 1 d . . . . .
C35 C 0.7517(2) 0.6537(2) 0.54497(18) 0.0202(5) Uani 1 1 d . . . . .
C21 C 0.9187(2) 0.7962(2) 0.29599(19) 0.0247(5) Uani 1 1 d . . . . .
H21 H 0.935150 0.856902 0.373796 0.030 Uiso 1 1 calc R U . . .
C25 C 0.7047(2) 0.8986(2) 0.82694(19) 0.0253(5) Uani 1 1 d . . . . .
H25 H 0.710300 0.991402 0.861172 0.030 Uiso 1 1 calc R U . . .
C34 C 0.8120(2) 0.6217(2) 0.37330(18) 0.0216(5) Uani 1 1 d . . . . .
C32 C 0.7090(2) 0.43197(19) 0.56034(18) 0.0201(5) Uani 1 1 d . . . . .
C33 C 0.7857(2) 0.4978(2) 0.38459(17) 0.0201(5) Uani 1 1 d . . . . .
C11 C 0.5087(2) 0.3669(2) 0.77318(19) 0.0264(5) Uani 1 1 d . . . . .
H11 H 0.438715 0.400665 0.745067 0.032 Uiso 1 1 calc R U . . .
C23 C 0.8360(2) 0.5742(2) 0.15872(18) 0.0258(5) Uani 1 1 d . . . . .
H23 H 0.794378 0.482457 0.141422 0.031 Uiso 1 1 calc R U . . .
C30 C 0.6728(2) 0.8154(2) 0.89274(19) 0.0256(5) Uani 1 1 d . . . . .
H30 H 0.659144 0.852518 0.972045 0.031 Uiso 1 1 calc R U . . .
C4 C 0.7074(2) 0.2884(2) 0.50371(17) 0.0212(5) Uani 1 1 d . . . . .
C16 C 0.8005(2) 0.3702(2) 0.29952(17) 0.0214(5) Uani 1 1 d . . . . .
C31 C 0.6780(2) 0.4820(2) 0.67157(18) 0.0213(5) Uani 1 1 d . . . . .
C5 C 0.5812(2) 0.1943(2) 0.46583(18) 0.0248(5) Uani 1 1 d . . . . .
H5 H 0.496333 0.221554 0.478062 0.030 Uiso 1 1 calc R U . . .
C9 C 0.7436(2) 0.3428(2) 0.78343(19) 0.0260(5) Uani 1 1 d . . . . .
H9 H 0.834924 0.358462 0.762025 0.031 Uiso 1 1 calc R U . . .
C3 C 0.8310(2) 0.2471(2) 0.48838(18) 0.0242(5) Uani 1 1 d . . . . .
H3 H 0.917460 0.310596 0.514685 0.029 Uiso 1 1 calc R U . . .
C26 C 0.7281(2) 0.8462(2) 0.71274(19) 0.0243(5) Uani 1 1 d . . . . .
H26 H 0.749815 0.902642 0.668228 0.029 Uiso 1 1 calc R U . . .
C22 C 0.8755(2) 0.6207(2) 0.0697(2) 0.0307(6) Uani 1 1 d . . . . .
H22 H 0.861991 0.560098 -0.008030 0.037 Uiso 1 1 calc R U . . .
C20 C 0.9562(2) 0.8425(2) 0.2067(2) 0.0296(6) Uani 1 1 d . . . . .
H20 H 0.996873 0.934285 0.223334 0.035 Uiso 1 1 calc R U . . .
C8 C 0.7108(3) 0.2694(2) 0.8561(2) 0.0320(6) Uani 1 1 d . . . . .
H8 H 0.780768 0.236288 0.884989 0.038 Uiso 1 1 calc R U . . .
C6 C 0.5792(2) 0.0610(2) 0.41036(19) 0.0287(6) Uani 1 1 d . . . . .
H6 H 0.492832 -0.002412 0.382686 0.034 Uiso 1 1 calc R U . . .
C29 C 0.6610(2) 0.6802(2) 0.84318(18) 0.0232(5) Uani 1 1 d . . . . .
H29 H 0.637281 0.624519 0.888160 0.028 Uiso 1 1 calc R U . . .
C15 C 0.6853(2) 0.2677(2) 0.24013(18) 0.0237(5) Uani 1 1 d . . . . .
H15 H 0.594433 0.278152 0.255886 0.028 Uiso 1 1 calc R U . . .
C2 C 0.8283(2) 0.1138(2) 0.43489(19) 0.0296(6) Uani 1 1 d . . . . .
H2 H 0.913153 0.085867 0.425157 0.035 Uiso 1 1 calc R U . . .
C17 C 0.9324(2) 0.3531(2) 0.27326(18) 0.0243(5) Uani 1 1 d . . . . .
H17 H 1.011869 0.422405 0.311873 0.029 Uiso 1 1 calc R U . . .
C19 C 0.9344(2) 0.7545(2) 0.0926(2) 0.0318(6) Uani 1 1 d . . . . .
H19 H 0.959560 0.785759 0.030876 0.038 Uiso 1 1 calc R U . . .
C12 C 0.4763(2) 0.2918(2) 0.8448(2) 0.0299(6) Uani 1 1 d . . . . .
H12 H 0.384421 0.273505 0.864621 0.036 Uiso 1 1 calc R U . . .
C13 C 0.8337(3) 0.1350(2) 0.13421(19) 0.0289(6) Uani 1 1 d . . . . .
H13 H 0.845059 0.054765 0.078388 0.035 Uiso 1 1 calc R U . . .
C1 C 0.7022(3) 0.0199(2) 0.3951(2) 0.0309(6) Uani 1 1 d . . . . .
H1 H 0.700745 -0.071572 0.357844 0.037 Uiso 1 1 calc R U . . .
C18 C 0.9492(2) 0.2367(2) 0.19171(19) 0.0275(5) Uani 1 1 d . . . . .
H18 H 1.039749 0.226154 0.174964 0.033 Uiso 1 1 calc R U . . .
C14 C 0.7021(2) 0.1512(2) 0.15865(19) 0.0280(6) Uani 1 1 d . . . . .
H14 H 0.622928 0.081960 0.119319 0.034 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
N1 C35 1.393(3) . ?
N1 C32 1.410(3) . ?
N1 C33 1.407(3) . ?
N2 C35 1.316(3) . ?
N2 C34 1.379(3) . ?
C10 C11 1.394(3) . ?
C10 C31 1.502(3) . ?
C10 C9 1.386(3) . ?
C24 C21 1.397(3) . ?
C24 C34 1.480(3) . ?
C24 C23 1.402(3) . ?
C27 C28 1.406(3) . ?
C27 C35 1.442(3) . ?
C27 C26 1.404(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(3) . ?
C7 C12 1.384(3) . ?
C28 C31 1.456(3) . ?
C28 C29 1.415(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.384(3) . ?
C25 H25 0.9500 . ?
C25 C30 1.402(3) . ?
C25 C26 1.377(3) . ?
C34 C33 1.379(3) . ?
C32 C4 1.489(3) . ?
C32 C31 1.367(3) . ?
C33 C16 1.481(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.387(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.379(3) . ?
C4 C5 1.393(3) . ?
C4 C3 1.389(3) . ?
C16 C15 1.397(3) . ?
C16 C17 1.394(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.390(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.382(3) . ?
C26 H26 0.9500 . ?
C22 H22 0.9500 . ?
C22 C19 1.387(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.389(3) . ?
C8 H8 0.9500 . ?
C6 H6 0.9500 . ?
C6 C1 1.382(3) . ?
C29 H29 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.383(3) . ?
C2 H2 0.9500 . ?
C2 C1 1.393(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(3) . ?
C19 H19 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C18 1.390(3) . ?
C13 C14 1.383(3) . ?
C1 H1 0.9500 . ?
C18 H18 0.9500 . ?
C14 H14 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
C35 N1 C32 121.41(17) . . ?
C35 N1 C33 105.58(17) . . ?
C33 N1 C32 133.00(17) . . ?
C35 N2 C34 105.78(17) . . ?
C11 C10 C31 119.95(19) . . ?
C9 C10 C11 119.0(2) . . ?
C9 C10 C31 120.89(19) . . ?
C21 C24 C34 118.25(19) . . ?
C21 C24 C23 118.1(2) . . ?
C23 C24 C34 123.58(19) . . ?
C28 C27 C35 118.65(19) . . ?
C26 C27 C28 120.78(19) . . ?
C26 C27 C35 120.5(2) . . ?
C8 C7 H7 120.2 . . ?
C8 C7 C12 119.6(2) . . ?
C12 C7 H7 120.2 . . ?
C27 C28 C31 119.43(19) . . ?
C27 C28 C29 118.13(19) . . ?
C29 C28 C31 122.4(2) . . ?
N1 C35 C27 119.95(19) . . ?
N2 C35 N1 112.20(17) . . ?
N2 C35 C27 127.83(19) . . ?
C24 C21 H21 119.3 . . ?
C20 C21 C24 121.4(2) . . ?
C20 C21 H21 119.3 . . ?
C30 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C26 C25 C30 120.14(19) . . ?
N2 C34 C24 119.03(18) . . ?
N2 C34 C33 110.95(19) . . ?
C33 C34 C24 130.02(19) . . ?
N1 C32 C4 118.32(17) . . ?
C31 C32 N1 119.71(18) . . ?
C31 C32 C4 122.0(2) . . ?
N1 C33 C16 126.48(18) . . ?
C34 C33 N1 105.49(17) . . ?
C34 C33 C16 128.0(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(2) . . ?
C12 C11 H11 119.6 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.2(2) . . ?
C22 C23 H23 119.9 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.46(19) . . ?
C29 C30 H30 119.8 . . ?
C5 C4 C32 120.05(19) . . ?
C3 C4 C32 120.47(19) . . ?
C3 C4 C5 119.48(19) . . ?
C15 C16 C33 121.98(19) . . ?
C17 C16 C33 119.53(18) . . ?
C17 C16 C15 118.43(19) . . ?
C28 C31 C10 118.41(18) . . ?
C32 C31 C10 120.71(18) . . ?
C32 C31 C28 120.8(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C10 C9 H9 120.1 . . ?
C10 C9 C8 119.8(2) . . ?
C8 C9 H9 120.1 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0(2) . . ?
C2 C3 H3 120.0 . . ?
C27 C26 H26 120.1 . . ?
C25 C26 C27 119.9(2) . . ?
C25 C26 H26 120.1 . . ?
C23 C22 H22 119.5 . . ?
C19 C22 C23 120.9(2) . . ?
C19 C22 H22 119.5 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 119.9(2) . . ?
C19 C20 H20 120.0 . . ?
C7 C8 C9 121.1(2) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C5 C6 H6 119.9 . . ?
C1 C6 C5 120.3(2) . . ?
C1 C6 H6 119.9 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(2) . . ?
C30 C29 H29 119.7 . . ?
C16 C15 H15 119.6 . . ?
C14 C15 C16 120.7(2) . . ?
C14 C15 H15 119.6 . . ?
C3 C2 H2 119.8 . . ?
C3 C2 C1 120.5(2) . . ?
C1 C2 H2 119.8 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.82(19) . . ?
C18 C17 H17 119.6 . . ?
C22 C19 C20 119.3(2) . . ?
C22 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C7 C12 C11 119.7(2) . . ?
C7 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C18 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C14 C13 C18 119.66(19) . . ?
C6 C1 C2 119.5(2) . . ?
C6 C1 H1 120.3 . . ?
C2 C1 H1 120.3 . . ?
C17 C18 C13 120.1(2) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?

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
N1 C32 C4 C5 -106.8(2) . . . . ?
N1 C32 C4 C3 73.3(3) . . . . ?
N1 C32 C31 C10 -178.10(17) . . . . ?
N1 C32 C31 C28 -0.5(3) . . . . ?
N1 C33 C16 C15 72.9(3) . . . . ?
N1 C33 C16 C17 -110.1(2) . . . . ?
N2 C34 C33 N1 0.1(2) . . . . ?
N2 C34 C33 C16 -177.73(19) . . . . ?
C10 C11 C12 C7 0.7(3) . . . . ?
C10 C9 C8 C7 1.0(3) . . . . ?
C24 C21 C20 C19 -0.8(3) . . . . ?
C24 C34 C33 N1 -179.9(2) . . . . ?
C24 C34 C33 C16 2.3(4) . . . . ?
C24 C23 C22 C19 -1.0(3) . . . . ?
C27 C28 C31 C10 178.61(17) . . . . ?
C27 C28 C31 C32 1.0(3) . . . . ?
C27 C28 C29 C30 0.5(3) . . . . ?
C28 C27 C35 N1 0.3(3) . . . . ?
C28 C27 C35 N2 -177.97(19) . . . . ?
C28 C27 C26 C25 1.8(3) . . . . ?
C35 N1 C32 C4 -179.07(17) . . . . ?
C35 N1 C32 C31 -0.1(3) . . . . ?
C35 N1 C33 C34 0.0(2) . . . . ?
C35 N1 C33 C16 177.87(19) . . . . ?
C35 N2 C34 C24 179.84(18) . . . . ?
C35 N2 C34 C33 -0.2(2) . . . . ?
C35 C27 C28 C31 -0.8(3) . . . . ?
C35 C27 C28 C29 176.22(18) . . . . ?
C35 C27 C26 C25 -176.42(18) . . . . ?
C21 C24 C34 N2 20.1(3) . . . . ?
C21 C24 C34 C33 -159.9(2) . . . . ?
C21 C24 C23 C22 0.0(3) . . . . ?
C21 C20 C19 C22 -0.3(3) . . . . ?
C25 C30 C29 C28 1.4(3) . . . . ?
C34 N2 C35 N1 0.2(2) . . . . ?
C34 N2 C35 C27 178.5(2) . . . . ?
C34 C24 C21 C20 -176.29(19) . . . . ?
C34 C24 C23 C22 177.02(19) . . . . ?
C34 C33 C16 C15 -109.7(3) . . . . ?
C34 C33 C16 C17 67.3(3) . . . . ?
C32 N1 C35 N2 178.69(17) . . . . ?
C32 N1 C35 C27 0.2(3) . . . . ?
C32 N1 C33 C34 -178.6(2) . . . . ?
C32 N1 C33 C16 -0.7(3) . . . . ?
C32 C4 C5 C6 178.3(2) . . . . ?
C32 C4 C3 C2 -179.5(2) . . . . ?
C33 N1 C35 N2 -0.1(2) . . . . ?
C33 N1 C35 C27 -178.60(18) . . . . ?
C33 N1 C32 C4 -0.7(3) . . . . ?
C33 N1 C32 C31 178.33(19) . . . . ?
C33 C16 C15 C14 178.1(2) . . . . ?
C33 C16 C17 C18 -178.1(2) . . . . ?
C11 C10 C31 C28 69.3(2) . . . . ?
C11 C10 C31 C32 -113.1(2) . . . . ?
C11 C10 C9 C8 -1.2(3) . . . . ?
C23 C24 C21 C20 0.9(3) . . . . ?
C23 C24 C34 N2 -157.0(2) . . . . ?
C23 C24 C34 C33 23.1(4) . . . . ?
C23 C22 C19 C20 1.2(4) . . . . ?
C30 C25 C26 C27 0.0(3) . . . . ?
C4 C32 C31 C10 0.9(3) . . . . ?
C4 C32 C31 C28 178.46(18) . . . . ?
C4 C5 C6 C1 1.8(3) . . . . ?
C4 C3 C2 C1 0.5(3) . . . . ?
C16 C15 C14 C13 -0.5(3) . . . . ?
C16 C17 C18 C13 0.4(3) . . . . ?
C31 C10 C11 C12 -175.92(19) . . . . ?
C31 C10 C9 C8 175.05(18) . . . . ?
C31 C28 C29 C30 177.44(19) . . . . ?
C31 C32 C4 C5 74.2(3) . . . . ?
C31 C32 C4 C3 -105.7(2) . . . . ?
C5 C4 C3 C2 0.6(3) . . . . ?
C5 C6 C1 C2 -0.7(3) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C9 C10 C31 C28 -106.9(2) . . . . ?
C9 C10 C31 C32 70.8(3) . . . . ?
C3 C4 C5 C6 -1.8(3) . . . . ?
C3 C2 C1 C6 -0.5(4) . . . . ?
C26 C27 C28 C31 -179.12(18) . . . . ?
C26 C27 C28 C29 -2.1(3) . . . . ?
C26 C27 C35 N1 178.57(18) . . . . ?
C26 C27 C35 N2 0.3(3) . . . . ?
C26 C25 C30 C29 -1.6(3) . . . . ?
C8 C7 C12 C11 -0.9(3) . . . . ?
C29 C28 C31 C10 1.7(3) . . . . ?
C29 C28 C31 C32 -175.94(19) . . . . ?
C15 C16 C17 C18 -1.0(3) . . . . ?
C17 C16 C15 C14 1.1(3) . . . . ?
C12 C7 C8 C9 0.1(3) . . . . ?
C18 C13 C14 C15 -0.2(3) . . . . ?
C14 C13 C18 C17 0.3(3) . . . . ?

_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_tyn
_database_code_depnum_ccdc_archive 'CCDC 2192426'
loop_
_audit_author_name
_audit_author_address
'Ya-nan Tian'
;Guilin University of Technology
China
;
_audit_update_record             
;
2022-07-25 deposited with the CCDC.	2022-11-10 downloaded from the CCDC.
;
_audit_creation_date             2022-07-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H30 N2'
_chemical_formula_sum            'C35 H30 N2'
_chemical_formula_weight         478.61
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.8910(10)
_cell_length_b                   17.766(2)
_cell_length_c                   15.4481(16)
_cell_angle_alpha                90
_cell_angle_beta                 99.452(6)
_cell_angle_gamma                90
_cell_volume                     2677.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5663
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      56.72
_cell_measurement_theta_min      4.32
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6626
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1112 before and 0.0787 after correction.
The Ratio of minimum to maximum transmission is 0.8812.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25087
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.565
_diffrn_reflns_theta_min         2.286
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_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                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_voltage           69.71
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3691
_reflns_number_total             6091
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         6091
_refine_ls_number_restraints     1179
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0601
_refine_ls_restrained_S_all      1.105
_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)+(0.0774P)²+0.3894P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1719
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C30-C31 \\sim C30-C31A
 with sigma of 0.02
 C30-C32 \\sim C30-C32A
 with sigma of 0.02
 C31-C34 \\sim C31A-C34A
 with sigma of 0.02
 C34-C35 \\sim C34A-C35A
 with sigma of 0.02
 C32-C33 \\sim C32A-C33A
 with sigma of 0.02
 C34-C33 \\sim C34A-C33A
 with sigma of 0.04
 C35-C33 \\sim C35A-C33A
 with sigma of 0.02
 C32-C35 \\sim C32A-C35A
 with sigma of 0.04
 C30-C34 \\sim C30-C34A
 with sigma of 0.04
 C30-C33 \\sim C30-C33A
 with sigma of 0.04
 C31-C35 \\sim C31A-C35A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C20 \\sim C9 \\sim C8 \\sim C7 \\sim C15 \\sim C30 \\sim C21 \\sim C4 \\sim C10
\\sim C14 \\sim C19 \\sim C22 \\sim C29 \\sim C16 \\sim C3 \\sim C23 \\sim C13
\\sim C18 \\sim C5 \\sim C11 \\sim C17 \\sim C6 \\sim C12 \\sim C1 \\sim C2
\\sim C24 \\sim C28 \\sim C25 \\sim C27 \\sim C26 \\sim C31 \\sim C34 \\sim C32
\\sim C35 \\sim C33 \\sim C35A \\sim C33A \\sim C34A \\sim C31A \\sim C32A:
within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
4. Others
 Sof(H30A)=Sof(C35A)=Sof(H35C)=Sof(H35D)=Sof(C33A)=Sof(H33C)=Sof(H33D)=
 Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(C32A)=
 Sof(H32C)=Sof(H32D)=1-FVAR(1)
 Sof(H30)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C32)=
 Sof(H32A)=Sof(H32B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C33)=Sof(H33A)=Sof(H33B)=
 FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C30(H30)
5.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C34(H34A,H34B), C32(H32A,H32B), C35(H35A,H35B), C33(H33A,
 H33B), C35A(H35C,H35D), C33A(H33C,H33D), C34A(H34C,H34D), C31A(H31C,H31D),
 C32A(H32C,H32D)
5.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C14(H14), C19(H19), C16(H16), C3(H3), C13(H13), C18(H18), C5(H5),
 C11(H11), C17(H17), C6(H6), C12(H12), C1(H1), C2(H2), C24(H24), C28(H28),
 C25(H25), C27(H27), C26(H26)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.29621(13) 0.41012(8) 0.56221(9) 0.0352(3) Uani 1 1 d . . . . .
N1 N 0.36287(15) 0.30026(9) 0.62348(10) 0.0432(4) Uani 1 1 d . . . . .
C20 C 0.20309(16) 0.37673(11) 0.40973(12) 0.0381(4) Uani 1 1 d . U . . .
C9 C 0.32263(16) 0.54368(10) 0.61262(11) 0.0367(4) Uani 1 1 d . U . . .
C8 C 0.27517(16) 0.48751(10) 0.54307(11) 0.0361(4) Uani 1 1 d . U . . .
C7 C 0.21929(16) 0.50885(11) 0.46091(12) 0.0371(4) Uani 1 1 d . U . . .
C15 C 0.17819(16) 0.45378(11) 0.39154(12) 0.0389(4) Uani 1 1 d . U . . .
C30 C 0.36210(19) 0.40266(12) 0.73104(12) 0.0445(4) Uani 1 1 d D U . . .
H30 H 0.325188 0.455167 0.727853 0.053 Uiso 0.592(3) 1 calc R U P A 1
H30A H 0.418(5) 0.454(3) 0.737(3) 0.053 Uiso 0.408(3) 1 d . U P A 2
C21 C 0.27671(16) 0.35573(10) 0.49488(12) 0.0374(4) Uani 1 1 d . U . . .
C4 C 0.19858(17) 0.59076(11) 0.44110(12) 0.0390(4) Uani 1 1 d . U . . .
C10 C 0.46228(18) 0.55721(12) 0.63858(13) 0.0441(4) Uani 1 1 d . U . . .
H10 H 0.527186 0.529007 0.613012 0.053 Uiso 1 1 calc R U . . .
C14 C 0.22977(18) 0.58679(11) 0.64945(12) 0.0425(4) Uani 1 1 d . U . . .
H14 H 0.134234 0.578752 0.631943 0.051 Uiso 1 1 calc R U . . .
C19 C 0.15152(18) 0.32330(12) 0.34556(13) 0.0456(5) Uani 1 1 d . U . . .
H19 H 0.163398 0.271198 0.358418 0.055 Uiso 1 1 calc R U . . .
C22 C 0.32456(18) 0.28934(11) 0.53466(13) 0.0417(4) Uani 1 1 d . U . . .
C29 C 0.34488(17) 0.37202(11) 0.63962(12) 0.0398(4) Uani 1 1 d . U . . .
C16 C 0.11283(19) 0.47481(13) 0.30720(12) 0.0478(5) Uani 1 1 d . U . . .
H16 H 0.099447 0.526625 0.293162 0.057 Uiso 1 1 calc R U . . .
C3 C 0.30682(19) 0.63670(12) 0.42908(13) 0.0493(5) Uani 1 1 d . U . . .
H3 H 0.395633 0.615661 0.431370 0.059 Uiso 1 1 calc R U . . .
C23 C 0.3443(2) 0.21523(12) 0.49632(14) 0.0492(5) Uani 1 1 d . U . . .
C13 C 0.2747(2) 0.64116(12) 0.71120(14) 0.0529(5) Uani 1 1 d . U . . .
H13 H 0.210257 0.670431 0.735902 0.064 Uiso 1 1 calc R U . . .
C18 C 0.0842(2) 0.34528(13) 0.26454(13) 0.0506(5) Uani 1 1 d . U . . .
H18 H 0.048867 0.308494 0.222176 0.061 Uiso 1 1 calc R U . . .
C5 C 0.06970(18) 0.62307(12) 0.43642(13) 0.0498(5) Uani 1 1 d . U . . .
H5 H -0.006268 0.592324 0.443576 0.060 Uiso 1 1 calc R U . . .
C11 C 0.5071(2) 0.61097(13) 0.70082(14) 0.0541(5) Uani 1 1 d . U . . .
H11 H 0.602530 0.619084 0.718759 0.065 Uiso 1 1 calc R U . . .
C17 C 0.0680(2) 0.42107(14) 0.24469(13) 0.0535(5) Uani 1 1 d . U . . .
H17 H 0.025653 0.436136 0.187632 0.064 Uiso 1 1 calc R U . . .
C6 C 0.0504(2) 0.69926(13) 0.42152(15) 0.0583(6) Uani 1 1 d . U . . .
H6 H -0.038121 0.720657 0.419100 0.070 Uiso 1 1 calc R U . . .
C12 C 0.4136(2) 0.65309(13) 0.73717(14) 0.0588(6) Uani 1 1 d . U . . .
H12 H 0.444553 0.690280 0.780036 0.071 Uiso 1 1 calc R U . . .
C1 C 0.1592(2) 0.74409(13) 0.41021(14) 0.0572(6) Uani 1 1 d . U . . .
H1 H 0.146153 0.796517 0.399955 0.069 Uiso 1 1 calc R U . . .
C2 C 0.2873(2) 0.71270(13) 0.41380(15) 0.0576(6) Uani 1 1 d . U . . .
H2 H 0.362664 0.743576 0.405706 0.069 Uiso 1 1 calc R U . . .
C24 C 0.3188(3) 0.15044(13) 0.54002(16) 0.0665(6) Uani 1 1 d . U . . .
H24 H 0.286093 0.153523 0.594398 0.080 Uiso 1 1 calc R U . . .
C28 C 0.3958(2) 0.20900(14) 0.41799(17) 0.0670(6) Uani 1 1 d . U . . .
H28 H 0.418236 0.253229 0.388834 0.080 Uiso 1 1 calc R U . . .
C25 C 0.3411(3) 0.08043(16) 0.5042(2) 0.0937(9) Uani 1 1 d . U . . .
H25 H 0.324091 0.035684 0.534380 0.112 Uiso 1 1 calc R U . . .
C27 C 0.4146(3) 0.13928(18) 0.3821(2) 0.0923(9) Uani 1 1 d . U . . .
H27 H 0.446362 0.135482 0.327478 0.111 Uiso 1 1 calc R U . . .
C26 C 0.3872(4) 0.07620(19) 0.4260(3) 0.1065(10) Uani 1 1 d . U . . .
H26 H 0.400502 0.028212 0.401543 0.128 Uiso 1 1 calc R U . . .
C31 C 0.2776(4) 0.3554(3) 0.7868(2) 0.0647(10) Uani 0.592(3) 1 d D U P A 1
H31A H 0.311216 0.302788 0.789144 0.078 Uiso 0.592(3) 1 calc R U P A 1
H31B H 0.180583 0.354985 0.757800 0.078 Uiso 0.592(3) 1 calc R U P A 1
C34 C 0.2856(5) 0.3853(3) 0.8814(3) 0.0757(12) Uani 0.592(3) 1 d D U P A 1
H34A H 0.241180 0.435306 0.880707 0.091 Uiso 0.592(3) 1 calc R U P A 1
H34B H 0.237908 0.350470 0.916316 0.091 Uiso 0.592(3) 1 calc R U P A 1
C32 C 0.5083(4) 0.4054(3) 0.7761(2) 0.0635(9) Uani 0.592(3) 1 d D U P A 1
H32A H 0.562490 0.436707 0.741269 0.076 Uiso 0.592(3) 1 calc R U P A 1
H32B H 0.547252 0.353988 0.779849 0.076 Uiso 0.592(3) 1 calc R U P A 1
C35 C 0.4345(6) 0.3913(3) 0.9211(3) 0.0767(11) Uani 0.592(3) 1 d D U P A 1
H35A H 0.473984 0.340000 0.927864 0.092 Uiso 0.592(3) 1 calc R U P A 1
H35B H 0.441610 0.413553 0.980405 0.092 Uiso 0.592(3) 1 calc R U P A 1
C33 C 0.5188(5) 0.4382(3) 0.8679(3) 0.0846(12) Uani 0.592(3) 1 d D U P A 1
H33A H 0.615753 0.438595 0.896886 0.102 Uiso 0.592(3) 1 calc R U P A 1
H33B H 0.484838 0.490682 0.864270 0.102 Uiso 0.592(3) 1 calc R U P A 1
C35A C 0.3414(8) 0.3935(5) 0.9140(5) 0.0717(15) Uiso 0.408(3) 1 d D U P A 2
H35C H 0.302158 0.342626 0.918141 0.086 Uiso 0.408(3) 1 calc R U P A 2
H35D H 0.352416 0.416596 0.973078 0.086 Uiso 0.408(3) 1 calc R U P A 2
C33A C 0.2410(6) 0.4408(4) 0.8508(4) 0.0654(13) Uiso 0.408(3) 1 d D U P A 2
H33C H 0.150741 0.441661 0.870618 0.078 Uiso 0.408(3) 1 calc R U P A 2
H33D H 0.274937 0.493188 0.850348 0.078 Uiso 0.408(3) 1 calc R U P A 2
C34A C 0.4826(8) 0.3859(5) 0.8869(5) 0.0760(15) Uiso 0.408(3) 1 d D U P A 2
H34C H 0.541941 0.352640 0.928349 0.091 Uiso 0.408(3) 1 calc R U P A 2
H34D H 0.527069 0.435791 0.886856 0.091 Uiso 0.408(3) 1 calc R U P A 2
C31A C 0.4604(6) 0.3518(4) 0.7940(4) 0.0624(12) Uiso 0.408(3) 1 d D U P A 2
H31C H 0.420839 0.300692 0.795235 0.075 Uiso 0.408(3) 1 calc R U P A 2
H31D H 0.549374 0.347568 0.772877 0.075 Uiso 0.408(3) 1 calc R U P A 2
C32A C 0.2255(5) 0.4080(3) 0.7592(3) 0.0539(11) Uiso 0.408(3) 1 d D U P A 2
H32C H 0.183600 0.357397 0.758536 0.065 Uiso 0.408(3) 1 calc R U P A 2
H32D H 0.164288 0.440495 0.717840 0.065 Uiso 0.408(3) 1 calc R U P A 2


_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
N2 C8 1.415(2) . ?
N2 C21 1.410(2) . ?
N2 C29 1.390(2) . ?
N1 C22 1.376(2) . ?
N1 C29 1.317(2) . ?
C20 C15 1.411(3) . ?
C20 C21 1.444(3) . ?
C20 C19 1.406(3) . ?
C9 C8 1.485(2) . ?
C9 C10 1.395(2) . ?
C9 C14 1.388(2) . ?
C8 C7 1.353(2) . ?
C7 C15 1.459(3) . ?
C7 C4 1.494(3) . ?
C15 C16 1.407(3) . ?
C30 H30 1.0000 . ?
C30 H30A 1.06(5) . ?
C30 C29 1.497(3) . ?
C30 C31 1.543(4) . ?
C30 C32 1.499(4) . ?
C30 C31A 1.548(6) . ?
C30 C32A 1.489(5) . ?
C21 C22 1.377(3) . ?
C4 C3 1.383(3) . ?
C4 C5 1.389(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.379(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.374(3) . ?
C22 C23 1.470(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.379(3) . ?
C23 C24 1.379(3) . ?
C23 C28 1.392(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.382(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.384(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(3) . ?
C17 H17 0.9500 . ?
C6 H6 0.9500 . ?
C6 C1 1.372(3) . ?
C12 H12 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.377(3) . ?
C2 H2 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.393(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.382(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.363(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.360(5) . ?
C26 H26 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C34 1.546(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.503(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.520(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C33 1.513(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C35A C33A 1.526(9) . ?
C35A C34A 1.528(9) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C33A C32A 1.515(7) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C34A C31A 1.540(8) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?

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 N2 C8 120.97(14) . . ?
C29 N2 C8 132.19(15) . . ?
C29 N2 C21 106.69(15) . . ?
C29 N1 C22 107.56(16) . . ?
C15 C20 C21 118.52(16) . . ?
C19 C20 C15 118.90(17) . . ?
C19 C20 C21 122.55(18) . . ?
C10 C9 C8 120.30(16) . . ?
C14 C9 C8 121.04(15) . . ?
C14 C9 C10 118.55(17) . . ?
N2 C8 C9 118.94(15) . . ?
C7 C8 N2 119.47(16) . . ?
C7 C8 C9 121.50(17) . . ?
C8 C7 C15 121.53(18) . . ?
C8 C7 C4 119.09(16) . . ?
C15 C7 C4 119.38(15) . . ?
C20 C15 C7 119.08(16) . . ?
C16 C15 C20 118.73(18) . . ?
C16 C15 C7 122.18(18) . . ?
C29 C30 H30 108.0 . . ?
C29 C30 H30A 112(3) . . ?
C29 C30 C31 109.9(2) . . ?
C29 C30 C32 113.7(2) . . ?
C29 C30 C31A 110.0(3) . . ?
C31 C30 H30 108.0 . . ?
C32 C30 H30 108.0 . . ?
C32 C30 C31 109.2(3) . . ?
C31A C30 H30A 101(3) . . ?
C32A C30 H30A 114(3) . . ?
C32A C30 C29 109.3(2) . . ?
C32A C30 C31A 111.1(3) . . ?
N2 C21 C20 118.85(16) . . ?
C22 C21 N2 105.22(15) . . ?
C22 C21 C20 135.45(18) . . ?
C3 C4 C7 121.28(16) . . ?
C3 C4 C5 118.24(19) . . ?
C5 C4 C7 120.46(16) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.73(18) . . ?
C11 C10 H10 119.6 . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.69(17) . . ?
C13 C14 H14 119.7 . . ?
C20 C19 H19 119.5 . . ?
C18 C19 C20 121.0(2) . . ?
C18 C19 H19 119.5 . . ?
N1 C22 C21 110.02(17) . . ?
N1 C22 C23 119.67(17) . . ?
C21 C22 C23 130.24(18) . . ?
N2 C29 C30 127.19(17) . . ?
N1 C29 N2 110.31(16) . . ?
N1 C29 C30 122.19(17) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.7(2) . . ?
C17 C16 H16 119.6 . . ?
C4 C3 H3 119.6 . . ?
C2 C3 C4 120.76(18) . . ?
C2 C3 H3 119.6 . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 C28 118.8(2) . . ?
C28 C23 C22 120.9(2) . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.01(19) . . ?
C12 C13 H13 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 119.96(19) . . ?
C17 C18 H18 120.0 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 120.93(18) . . ?
C6 C5 H5 119.5 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.03(18) . . ?
C12 C11 H11 120.0 . . ?
C16 C17 C18 120.41(19) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 C5 120.04(19) . . ?
C1 C6 H6 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 119.98(19) . . ?
C11 C12 H12 120.0 . . ?
C6 C1 H1 120.2 . . ?
C6 C1 C2 119.7(2) . . ?
C2 C1 H1 120.2 . . ?
C3 C2 H2 119.8 . . ?
C1 C2 C3 120.4(2) . . ?
C1 C2 H2 119.8 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C28 H28 119.6 . . ?
C27 C28 C23 120.8(3) . . ?
C27 C28 H28 119.6 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.0 . . ?
C28 C27 H27 120.4 . . ?
C26 C27 C28 119.2(3) . . ?
C26 C27 H27 120.4 . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.3(3) . . ?
C27 C26 H26 119.3 . . ?
C30 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
C30 C31 C34 113.1(3) . . ?
H31A C31 H31B 107.8 . . ?
C34 C31 H31A 109.0 . . ?
C34 C31 H31B 109.0 . . ?
C31 C34 H34A 110.2 . . ?
C31 C34 H34B 110.2 . . ?
H34A C34 H34B 108.5 . . ?
C35 C34 C31 107.7(4) . . ?
C35 C34 H34A 110.2 . . ?
C35 C34 H34B 110.2 . . ?
C30 C32 H32A 109.4 . . ?
C30 C32 H32B 109.4 . . ?
C30 C32 C33 111.0(3) . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C34 C35 H35A 108.7 . . ?
C34 C35 H35B 108.7 . . ?
C34 C35 C33 114.1(4) . . ?
H35A C35 H35B 107.6 . . ?
C33 C35 H35A 108.7 . . ?
C33 C35 H35B 108.7 . . ?
C32 C33 H33A 109.7 . . ?
C32 C33 H33B 109.7 . . ?
C35 C33 C32 109.7(4) . . ?
C35 C33 H33A 109.7 . . ?
C35 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
H35C C35A H35D 107.7 . . ?
C33A C35A H35C 108.8 . . ?
C33A C35A H35D 108.8 . . ?
C33A C35A C34A 113.7(6) . . ?
C34A C35A H35C 108.8 . . ?
C34A C35A H35D 108.8 . . ?
C35A C33A H33C 109.7 . . ?
C35A C33A H33D 109.7 . . ?
H33C C33A H33D 108.2 . . ?
C32A C33A C35A 110.0(5) . . ?
C32A C33A H33C 109.7 . . ?
C32A C33A H33D 109.7 . . ?
C35A C34A H34C 110.3 . . ?
C35A C34A H34D 110.3 . . ?
C35A C34A C31A 107.1(6) . . ?
H34C C34A H34D 108.6 . . ?
C31A C34A H34C 110.3 . . ?
C31A C34A H34D 110.3 . . ?
C30 C31A H31C 109.8 . . ?
C30 C31A H31D 109.8 . . ?
C34A C31A C30 109.5(5) . . ?
C34A C31A H31C 109.8 . . ?
C34A C31A H31D 109.8 . . ?
H31C C31A H31D 108.2 . . ?
C30 C32A C33A 109.9(4) . . ?
C30 C32A H32C 109.7 . . ?
C30 C32A H32D 109.7 . . ?
C33A C32A H32C 109.7 . . ?
C33A C32A H32D 109.7 . . ?
H32C C32A H32D 108.2 . . ?

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
N2 C8 C7 C15 0.9(2) . . . . ?
N2 C8 C7 C4 -179.47(14) . . . . ?
N2 C21 C22 N1 4.14(19) . . . . ?
N2 C21 C22 C23 -172.74(18) . . . . ?
N1 C22 C23 C24 39.7(3) . . . . ?
N1 C22 C23 C28 -136.8(2) . . . . ?
C20 C15 C16 C17 3.1(3) . . . . ?
C20 C21 C22 N1 -167.33(18) . . . . ?
C20 C21 C22 C23 15.8(3) . . . . ?
C20 C19 C18 C17 0.9(3) . . . . ?
C9 C8 C7 C15 177.26(15) . . . . ?
C9 C8 C7 C4 -3.1(2) . . . . ?
C9 C10 C11 C12 -1.1(3) . . . . ?
C9 C14 C13 C12 -0.1(3) . . . . ?
C8 N2 C21 C20 -15.2(2) . . . . ?
C8 N2 C21 C22 171.57(14) . . . . ?
C8 N2 C29 N1 -172.08(15) . . . . ?
C8 N2 C29 C30 14.2(3) . . . . ?
C8 C9 C10 C11 177.76(19) . . . . ?
C8 C9 C14 C13 -177.10(18) . . . . ?
C8 C7 C15 C20 -2.9(2) . . . . ?
C8 C7 C15 C16 176.28(16) . . . . ?
C8 C7 C4 C3 77.1(2) . . . . ?
C8 C7 C4 C5 -101.4(2) . . . . ?
C7 C15 C16 C17 -176.11(17) . . . . ?
C7 C4 C3 C2 -177.77(19) . . . . ?
C7 C4 C5 C6 177.48(19) . . . . ?
C15 C20 C21 N2 12.9(2) . . . . ?
C15 C20 C21 C22 -176.54(19) . . . . ?
C15 C20 C19 C18 3.5(3) . . . . ?
C15 C7 C4 C3 -103.3(2) . . . . ?
C15 C7 C4 C5 78.3(2) . . . . ?
C15 C16 C17 C18 1.3(3) . . . . ?
C30 C31 C34 C35 -54.1(5) . . . . ?
C30 C32 C33 C35 58.3(5) . . . . ?
C21 N2 C8 C9 -168.12(14) . . . . ?
C21 N2 C8 C7 8.3(2) . . . . ?
C21 N2 C29 N1 3.30(18) . . . . ?
C21 N2 C29 C30 -170.42(16) . . . . ?
C21 C20 C15 C7 -4.1(2) . . . . ?
C21 C20 C15 C16 176.74(15) . . . . ?
C21 C20 C19 C18 -178.72(17) . . . . ?
C21 C22 C23 C24 -143.6(2) . . . . ?
C21 C22 C23 C28 39.8(3) . . . . ?
C4 C7 C15 C20 177.47(15) . . . . ?
C4 C7 C15 C16 -3.4(2) . . . . ?
C4 C3 C2 C1 0.0(3) . . . . ?
C4 C5 C6 C1 0.7(3) . . . . ?
C10 C9 C8 N2 71.4(2) . . . . ?
C10 C9 C8 C7 -105.0(2) . . . . ?
C10 C9 C14 C13 -0.8(3) . . . . ?
C10 C11 C12 C13 0.1(3) . . . . ?
C14 C9 C8 N2 -112.40(19) . . . . ?
C14 C9 C8 C7 71.2(2) . . . . ?
C14 C9 C10 C11 1.4(3) . . . . ?
C14 C13 C12 C11 0.5(3) . . . . ?
C19 C20 C15 C7 173.86(15) . . . . ?
C19 C20 C15 C16 -5.3(2) . . . . ?
C19 C20 C21 N2 -164.97(15) . . . . ?
C19 C20 C21 C22 5.6(3) . . . . ?
C19 C18 C17 C16 -3.3(3) . . . . ?
C22 N1 C29 N2 -0.74(19) . . . . ?
C22 N1 C29 C30 173.35(16) . . . . ?
C22 C23 C24 C25 -178.4(2) . . . . ?
C22 C23 C28 C27 179.8(2) . . . . ?
C29 N2 C8 C9 6.7(3) . . . . ?
C29 N2 C8 C7 -176.82(16) . . . . ?
C29 N2 C21 C20 168.74(15) . . . . ?
C29 N2 C21 C22 -4.44(17) . . . . ?
C29 N1 C22 C21 -2.2(2) . . . . ?
C29 N1 C22 C23 175.05(16) . . . . ?
C29 C30 C31 C34 -177.8(3) . . . . ?
C29 C30 C32 C33 179.1(3) . . . . ?
C29 C30 C31A C34A 177.4(4) . . . . ?
C29 C30 C32A C33A -178.6(4) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C23 C28 C27 C26 -2.5(4) . . . . ?
C5 C4 C3 C2 0.7(3) . . . . ?
C5 C6 C1 C2 0.0(3) . . . . ?
C6 C1 C2 C3 -0.3(3) . . . . ?
C24 C23 C28 C27 3.2(3) . . . . ?
C24 C25 C26 C27 1.2(5) . . . . ?
C28 C23 C24 C25 -1.8(3) . . . . ?
C28 C27 C26 C25 0.3(5) . . . . ?
C31 C30 C29 N2 122.0(3) . . . . ?
C31 C30 C29 N1 -51.1(3) . . . . ?
C31 C30 C32 C33 -57.8(4) . . . . ?
C31 C34 C35 C33 54.8(6) . . . . ?
C34 C35 C33 C32 -57.9(6) . . . . ?
C32 C30 C29 N2 -115.3(3) . . . . ?
C32 C30 C29 N1 71.6(3) . . . . ?
C32 C30 C31 C34 56.9(4) . . . . ?
C35A C33A C32A C30 -56.2(7) . . . . ?
C35A C34A C31A C30 57.4(7) . . . . ?
C33A C35A C34A C31A -57.1(9) . . . . ?
C34A C35A C33A C32A 56.8(8) . . . . ?
C31A C30 C29 N2 -161.7(3) . . . . ?
C31A C30 C29 N1 25.2(3) . . . . ?
C31A C30 C32A C33A 59.7(5) . . . . ?
C32A C30 C29 N2 75.9(3) . . . . ?
C32A C30 C29 N1 -97.1(3) . . . . ?
C32A C30 C31A C34A -61.4(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
