# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_id9
_database_code_depnum_ccdc_archive 'CCDC 2289177'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;Department of Chemistry, Texas A and M University
United States of America
;
_audit_update_record             
;
2023-08-17 deposited with the CCDC.	2023-10-20 downloaded from the CCDC.
;
_audit_creation_date             2022-06-02
_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         'C34 H25 N5'
_chemical_formula_sum            'C34 H25 N5'
_chemical_formula_weight         503.59
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.6326(4)
_cell_length_b                   16.0132(9)
_cell_length_c                   10.7244(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.461(2)
_cell_angle_gamma                90
_cell_volume                     1250.36(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      70.25
_cell_measurement_theta_min      5.13
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0838 before and 0.0549 after correction.
 
For component 2:
 wR2(int) was 0.1467 before and 0.0569 after correction.
 The Ratio of minimum to maximum transmission is 0.83.

Final HKLF 4 output contains 28994 reflections, Rint = 0.0924
 (26753 with I > 3sig(I), Rint = 0.0922)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.046
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.032
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4718
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.247
_diffrn_reflns_theta_min         4.322
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Venture (PHOTON III)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                4678
_reflns_number_total             4718
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 
;
 Flack x determined using 2211 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4718
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.075
_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)+(0.0722P)²+0.1576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1045
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.763(7)
 0.237(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Rotating group:
 N5(H5A,H5B)
3.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C22(H22A,H22B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C15(H15), C16(H16), C17(H17),
 C18(H18), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34)
3.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C)
3.e :
 C21(H21), C24(H24)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'XT  (Sheldrick, 2015)'
_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 0.8349(3) 0.67846(13) 0.40064(19) 0.0187(4) Uani 1 1 d . . . . .
N2 N 0.6441(3) 0.62951(12) 0.85266(18) 0.0162(4) Uani 1 1 d . . . . .
N3 N 0.6388(2) 0.35226(12) 0.74004(18) 0.0168(4) Uani 1 1 d . . . . .
N4 N 0.4680(2) 0.35963(12) 0.64724(18) 0.0172(4) Uani 1 1 d . . . . .
N5 N 0.9126(3) 0.43542(13) 0.8355(2) 0.0225(4) Uani 1 1 d . . . . .
H5A H 0.972973 0.387840 0.846555 0.027 Uiso 1 1 d R U . . .
H5B H 0.971934 0.472947 0.803742 0.027 Uiso 1 1 d R U . . .
C1 C 0.8225(3) 0.59921(15) 0.3465(2) 0.0188(5) Uani 1 1 d . . . . .
C2 C 0.8646(3) 0.57368(17) 0.2341(2) 0.0228(5) Uani 1 1 d . . . . .
H2 H 0.910366 0.611978 0.183777 0.027 Uiso 1 1 calc R U . . .
C3 C 0.8369(4) 0.49017(18) 0.1989(2) 0.0264(5) Uani 1 1 d . . . . .
H3 H 0.864452 0.471083 0.123057 0.032 Uiso 1 1 calc R U . . .
C4 C 0.7692(4) 0.43335(17) 0.2726(2) 0.0265(5) Uani 1 1 d . . . . .
H4 H 0.751423 0.376605 0.245955 0.032 Uiso 1 1 calc R U . . .
C5 C 0.7280(3) 0.45919(16) 0.3842(2) 0.0227(5) Uani 1 1 d . . . . .
H5 H 0.682031 0.420467 0.433796 0.027 Uiso 1 1 calc R U . . .
C6 C 0.7548(3) 0.54312(15) 0.4228(2) 0.0182(5) Uani 1 1 d . . . . .
C7 C 0.7321(3) 0.59071(14) 0.5321(2) 0.0160(4) Uani 1 1 d . . . . .
C8 C 0.6806(3) 0.56768(14) 0.6434(2) 0.0154(4) Uani 1 1 d . . . . .
C9 C 0.6854(3) 0.63196(14) 0.7331(2) 0.0155(4) Uani 1 1 d . . . . .
C10 C 0.7384(3) 0.71530(15) 0.7138(2) 0.0165(4) Uani 1 1 d . . . . .
C11 C 0.7927(3) 0.73696(14) 0.6053(2) 0.0172(5) Uani 1 1 d . . . . .
H11 H 0.831209 0.791978 0.593202 0.021 Uiso 1 1 calc R U . . .
C12 C 0.7874(3) 0.67405(15) 0.5160(2) 0.0168(5) Uani 1 1 d . . . . .
C13 C 0.7169(3) 0.76499(15) 0.8208(2) 0.0168(4) Uani 1 1 d . . . . .
C14 C 0.6551(3) 0.71041(14) 0.9020(2) 0.0157(4) Uani 1 1 d . . . . .
C15 C 0.6166(3) 0.73931(15) 1.0140(2) 0.0196(5) Uani 1 1 d . . . . .
H15 H 0.576231 0.702417 1.069084 0.023 Uiso 1 1 calc R U . . .
C16 C 0.6398(3) 0.82426(16) 1.0416(2) 0.0215(5) Uani 1 1 d . . . . .
H16 H 0.614523 0.845575 1.117123 0.026 Uiso 1 1 calc R U . . .
C17 C 0.6994(3) 0.87911(15) 0.9610(2) 0.0211(5) Uani 1 1 d . . . . .
H17 H 0.712184 0.936879 0.981924 0.025 Uiso 1 1 calc R U . . .
C18 C 0.7399(3) 0.85019(15) 0.8513(2) 0.0193(5) Uani 1 1 d . . . . .
H18 H 0.782489 0.887347 0.797669 0.023 Uiso 1 1 calc R U . . .
C19 C 0.9378(3) 0.74867(15) 0.3704(2) 0.0212(5) Uani 1 1 d . . . . .
H19A H 0.872974 0.801501 0.375629 0.025 Uiso 1 1 calc R U . . .
H19B H 0.944500 0.742821 0.280028 0.025 Uiso 1 1 calc R U . . .
C20 C 1.1240(3) 0.75175(15) 0.4619(2) 0.0217(5) Uani 1 1 d . . . . .
C21 C 1.2718(4) 0.74995(18) 0.5396(3) 0.0307(6) Uani 1 1 d . . . . .
H21 H 1.390274 0.748502 0.601990 0.037 Uiso 1 1 calc R U . . .
C22 C 0.5296(3) 0.56617(14) 0.8892(2) 0.0176(4) Uani 1 1 d . . . . .
H22A H 0.533733 0.574443 0.981514 0.021 Uiso 1 1 calc R U . . .
H22B H 0.579243 0.509958 0.881300 0.021 Uiso 1 1 calc R U . . .
C23 C 0.3380(3) 0.57107(15) 0.8053(2) 0.0207(5) Uani 1 1 d . . . . .
C24 C 0.1876(3) 0.58019(18) 0.7338(3) 0.0289(6) Uani 1 1 d . . . . .
H24 H 0.066859 0.587518 0.676301 0.035 Uiso 1 1 calc R U . . .
C25 C 0.6303(3) 0.48041(14) 0.6622(2) 0.0162(4) Uani 1 1 d . . . . .
C26 C 0.7384(3) 0.42373(14) 0.7483(2) 0.0163(4) Uani 1 1 d . . . . .
C27 C 0.4650(3) 0.43686(14) 0.6019(2) 0.0167(4) Uani 1 1 d . . . . .
C28 C 0.3026(3) 0.46969(15) 0.4967(2) 0.0226(5) Uani 1 1 d . . . . .
H28A H 0.314750 0.455160 0.410933 0.034 Uiso 1 1 calc R U . . .
H28B H 0.296947 0.530548 0.504345 0.034 Uiso 1 1 calc R U . . .
H28C H 0.189921 0.444831 0.506126 0.034 Uiso 1 1 calc R U . . .
C29 C 0.6921(3) 0.27423(15) 0.8040(2) 0.0167(4) Uani 1 1 d . . . . .
C30 C 0.8060(3) 0.27170(16) 0.9329(2) 0.0204(5) Uani 1 1 d . . . . .
H30 H 0.847377 0.322019 0.979296 0.024 Uiso 1 1 calc R U . . .
C31 C 0.8584(3) 0.19478(16) 0.9927(2) 0.0231(5) Uani 1 1 d . . . . .
H31 H 0.938267 0.192666 1.079727 0.028 Uiso 1 1 calc R U . . .
C32 C 0.7949(3) 0.12110(15) 0.9264(3) 0.0229(5) Uani 1 1 d . . . . .
H32 H 0.832283 0.068757 0.967468 0.028 Uiso 1 1 calc R U . . .
C33 C 0.6765(3) 0.12425(15) 0.7995(2) 0.0223(5) Uani 1 1 d . . . . .
H33 H 0.630115 0.073923 0.754864 0.027 Uiso 1 1 calc R U . . .
C34 C 0.6256(3) 0.20049(15) 0.7378(2) 0.0191(5) Uani 1 1 d . . . . .
H34 H 0.545787 0.202379 0.650725 0.023 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 C1 1.387(3) . ?
N1 C12 1.391(3) . ?
N1 C19 1.463(3) . ?
N2 C9 1.410(3) . ?
N2 C14 1.392(3) . ?
N2 C22 1.467(3) . ?
N3 N4 1.388(3) . ?
N3 C26 1.362(3) . ?
N3 C29 1.425(3) . ?
N4 C27 1.327(3) . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8804 . ?
N5 C26 1.389(3) . ?
C1 C2 1.398(3) . ?
C1 C6 1.414(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.403(3) . ?
C6 C7 1.451(3) . ?
C7 C8 1.414(3) . ?
C7 C12 1.426(3) . ?
C8 C9 1.401(3) . ?
C8 C25 1.479(3) . ?
C9 C10 1.427(3) . ?
C10 C11 1.392(3) . ?
C10 C13 1.445(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(3) . ?
C13 C14 1.412(3) . ?
C13 C18 1.402(3) . ?
C14 C15 1.398(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.401(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(3) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.466(3) . ?
C20 C21 1.185(4) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.472(3) . ?
C23 C24 1.182(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(3) . ?
C25 C27 1.417(3) . ?
C27 C28 1.498(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.395(3) . ?
C29 C34 1.393(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(3) . ?
C34 H34 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
C1 N1 C12 108.83(19) . . ?
C1 N1 C19 125.72(19) . . ?
C12 N1 C19 122.47(19) . . ?
C9 N2 C22 125.17(18) . . ?
C14 N2 C9 108.39(18) . . ?
C14 N2 C22 120.96(18) . . ?
N4 N3 C29 119.39(18) . . ?
C26 N3 N4 111.16(18) . . ?
C26 N3 C29 129.26(19) . . ?
C27 N4 N3 104.57(18) . . ?
H5A N5 H5B 109.5 . . ?
C26 N5 H5A 109.3 . . ?
C26 N5 H5B 109.3 . . ?
N1 C1 C2 128.6(2) . . ?
N1 C1 C6 109.2(2) . . ?
C2 C1 C6 122.1(2) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 C1 117.4(2) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.6(2) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.3(2) . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C7 106.7(2) . . ?
C5 C6 C1 118.9(2) . . ?
C5 C6 C7 134.4(2) . . ?
C8 C7 C6 132.5(2) . . ?
C8 C7 C12 120.9(2) . . ?
C12 C7 C6 106.4(2) . . ?
C7 C8 C25 120.75(19) . . ?
C9 C8 C7 115.55(19) . . ?
C9 C8 C25 123.7(2) . . ?
N2 C9 C10 107.9(2) . . ?
C8 C9 N2 129.5(2) . . ?
C8 C9 C10 122.5(2) . . ?
C9 C10 C13 107.18(19) . . ?
C11 C10 C9 121.5(2) . . ?
C11 C10 C13 131.3(2) . . ?
C10 C11 H11 121.8 . . ?
C12 C11 C10 116.4(2) . . ?
C12 C11 H11 121.8 . . ?
N1 C12 C7 108.7(2) . . ?
C11 C12 N1 128.2(2) . . ?
C11 C12 C7 123.1(2) . . ?
C14 C13 C10 106.7(2) . . ?
C18 C13 C10 133.3(2) . . ?
C18 C13 C14 120.0(2) . . ?
N2 C14 C13 109.55(19) . . ?
N2 C14 C15 129.1(2) . . ?
C15 C14 C13 121.4(2) . . ?
C14 C15 H15 121.3 . . ?
C16 C15 C14 117.4(2) . . ?
C16 C15 H15 121.3 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.7(2) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(2) . . ?
C18 C17 H17 119.6 . . ?
C13 C18 H18 120.6 . . ?
C17 C18 C13 118.7(2) . . ?
C17 C18 H18 120.6 . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
N1 C19 C20 110.78(19) . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C21 C20 C19 175.9(3) . . ?
C20 C21 H21 180.0 . . ?
N2 C22 H22A 109.4 . . ?
N2 C22 H22B 109.4 . . ?
N2 C22 C23 111.24(18) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C24 C23 C22 175.1(3) . . ?
C23 C24 H24 180.0 . . ?
C26 C25 C8 125.8(2) . . ?
C26 C25 C27 104.7(2) . . ?
C27 C25 C8 129.4(2) . . ?
N3 C26 N5 124.0(2) . . ?
N3 C26 C25 107.43(19) . . ?
C25 C26 N5 128.4(2) . . ?
N4 C27 C25 112.1(2) . . ?
N4 C27 C28 121.5(2) . . ?
C25 C27 C28 126.4(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N3 120.3(2) . . ?
C34 C29 N3 119.38(19) . . ?
C34 C29 C30 120.3(2) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.3(2) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(2) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.7(2) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(2) . . ?
C34 C33 H33 119.8 . . ?
C29 C34 H34 120.1 . . ?
C33 C34 C29 119.7(2) . . ?
C33 C34 H34 120.1 . . ?

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 C1 C2 C3 -178.8(2) . . . . ?
N1 C1 C6 C5 178.8(2) . . . . ?
N1 C1 C6 C7 -2.4(2) . . . . ?
N2 C9 C10 C11 178.15(19) . . . . ?
N2 C9 C10 C13 -3.6(2) . . . . ?
N2 C14 C15 C16 179.8(2) . . . . ?
N3 N4 C27 C25 0.3(2) . . . . ?
N3 N4 C27 C28 179.1(2) . . . . ?
N3 C29 C30 C31 -179.1(2) . . . . ?
N3 C29 C34 C33 -179.9(2) . . . . ?
N4 N3 C26 N5 178.1(2) . . . . ?
N4 N3 C26 C25 1.7(2) . . . . ?
N4 N3 C29 C30 -147.9(2) . . . . ?
N4 N3 C29 C34 30.5(3) . . . . ?
C1 N1 C12 C7 -3.7(2) . . . . ?
C1 N1 C12 C11 175.3(2) . . . . ?
C1 N1 C19 C20 -92.6(3) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C1 C6 C7 C8 -175.5(2) . . . . ?
C1 C6 C7 C12 0.1(2) . . . . ?
C2 C1 C6 C5 -0.4(3) . . . . ?
C2 C1 C6 C7 178.4(2) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
C4 C5 C6 C7 -178.1(2) . . . . ?
C5 C6 C7 C8 3.0(4) . . . . ?
C5 C6 C7 C12 178.7(2) . . . . ?
C6 C1 C2 C3 0.2(3) . . . . ?
C6 C7 C8 C9 176.1(2) . . . . ?
C6 C7 C8 C25 -2.5(4) . . . . ?
C6 C7 C12 N1 2.1(2) . . . . ?
C6 C7 C12 C11 -176.9(2) . . . . ?
C7 C8 C9 N2 -179.5(2) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
C7 C8 C25 C26 104.6(3) . . . . ?
C7 C8 C25 C27 -77.2(3) . . . . ?
C8 C7 C12 N1 178.41(19) . . . . ?
C8 C7 C12 C11 -0.6(3) . . . . ?
C8 C9 C10 C11 -1.5(3) . . . . ?
C8 C9 C10 C13 176.73(19) . . . . ?
C8 C25 C26 N3 177.2(2) . . . . ?
C8 C25 C26 N5 1.0(4) . . . . ?
C8 C25 C27 N4 -177.8(2) . . . . ?
C8 C25 C27 C28 3.5(4) . . . . ?
C9 N2 C14 C13 -4.5(2) . . . . ?
C9 N2 C14 C15 176.4(2) . . . . ?
C9 N2 C22 C23 -65.7(3) . . . . ?
C9 C8 C25 C26 -73.9(3) . . . . ?
C9 C8 C25 C27 104.4(3) . . . . ?
C9 C10 C11 C12 1.7(3) . . . . ?
C9 C10 C13 C14 0.9(2) . . . . ?
C9 C10 C13 C18 -176.9(2) . . . . ?
C10 C11 C12 N1 -179.6(2) . . . . ?
C10 C11 C12 C7 -0.7(3) . . . . ?
C10 C13 C14 N2 2.1(2) . . . . ?
C10 C13 C14 C15 -178.6(2) . . . . ?
C10 C13 C18 C17 177.1(2) . . . . ?
C11 C10 C13 C14 178.9(2) . . . . ?
C11 C10 C13 C18 1.0(4) . . . . ?
C12 N1 C1 C2 -177.1(2) . . . . ?
C12 N1 C1 C6 3.8(2) . . . . ?
C12 N1 C19 C20 65.7(3) . . . . ?
C12 C7 C8 C9 0.9(3) . . . . ?
C12 C7 C8 C25 -177.63(19) . . . . ?
C13 C10 C11 C12 -176.0(2) . . . . ?
C13 C14 C15 C16 0.7(3) . . . . ?
C14 N2 C9 C8 -175.4(2) . . . . ?
C14 N2 C9 C10 5.0(2) . . . . ?
C14 N2 C22 C23 85.1(2) . . . . ?
C14 C13 C18 C17 -0.5(3) . . . . ?
C14 C15 C16 C17 -0.1(3) . . . . ?
C15 C16 C17 C18 -0.9(4) . . . . ?
C16 C17 C18 C13 1.2(3) . . . . ?
C18 C13 C14 N2 -179.63(19) . . . . ?
C18 C13 C14 C15 -0.4(3) . . . . ?
C19 N1 C1 C2 -16.4(4) . . . . ?
C19 N1 C1 C6 164.5(2) . . . . ?
C19 N1 C12 C7 -165.1(2) . . . . ?
C19 N1 C12 C11 13.9(3) . . . . ?
C22 N2 C9 C8 -21.6(3) . . . . ?
C22 N2 C9 C10 158.8(2) . . . . ?
C22 N2 C14 C13 -159.58(19) . . . . ?
C22 N2 C14 C15 21.3(3) . . . . ?
C25 C8 C9 N2 -1.0(3) . . . . ?
C25 C8 C9 C10 178.6(2) . . . . ?
C26 N3 N4 C27 -1.2(2) . . . . ?
C26 N3 C29 C30 37.6(3) . . . . ?
C26 N3 C29 C34 -144.0(2) . . . . ?
C26 C25 C27 N4 0.7(3) . . . . ?
C26 C25 C27 C28 -178.0(2) . . . . ?
C27 C25 C26 N3 -1.4(2) . . . . ?
C27 C25 C26 N5 -177.6(2) . . . . ?
C29 N3 N4 C27 -176.63(19) . . . . ?
C29 N3 C26 N5 -7.1(4) . . . . ?
C29 N3 C26 C25 176.5(2) . . . . ?
C29 C30 C31 C32 -1.5(3) . . . . ?
C30 C29 C34 C33 -1.4(3) . . . . ?
C30 C31 C32 C33 -0.7(4) . . . . ?
C31 C32 C33 C34 1.8(4) . . . . ?
C32 C33 C34 C29 -0.7(3) . . . . ?
C34 C29 C30 C31 2.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.763(7)
2 0.237(7)

