# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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. 
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#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2216739'
loop_
_audit_author_name
_audit_author_address
'Waka Nakanishi'
;National Institute for Materials Science
Japan
;
_audit_update_record             
;
2022-11-01 deposited with the CCDC.	2023-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H16 N2'
_chemical_formula_weight         248.32

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2581(9)
_cell_length_b                   10.4004(9)
_cell_length_c                   26.808(2)
_cell_angle_alpha                79.118(2)
_cell_angle_beta                 80.982(2)
_cell_angle_gamma                89.642(2)
_cell_volume                     2773.1(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    6756
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      29.10

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Clear
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.048
_exptl_absorpt_coefficient_mu    0.071
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7722
_exptl_absorpt_correction_T_max  0.9621
_exptl_absorpt_process_details   
;
CrystalClear (Rigaku, 1997--2002)
;
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       
;
Rigaku AFC11 Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_reflns_number            16849
_diffrn_reflns_av_unetI/netI     0.0939
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         0.783
_diffrn_reflns_theta_max         29.744
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.665
_diffrn_measured_fraction_theta_full 0.612
_diffrn_reflns_Laue_measured_fraction_max 0.665
_diffrn_reflns_Laue_measured_fraction_full 0.612
_diffrn_reflns_point_group_measured_fraction_max 0.665
_diffrn_reflns_point_group_measured_fraction_full 0.612
_reflns_number_total             10527
_reflns_number_gt                4445
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrystalClear (Rigaku, 1997--2002)'
_computing_cell_refinement       'CrystalClear (Rigaku, 1997--2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 1997--2002)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0750P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10527
_refine_ls_number_parameters     694
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1567
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.1865
_refine_ls_wR_factor_gt          0.1374
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_restrained_S_all      0.891
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.1492(3) 0.0876(3) 1.01961(12) 0.0588(8) Uani 1 1 d . . . . .
C2 C 0.2724(3) 0.0934(3) 0.98511(11) 0.0513(7) Uani 1 1 d . . . . .
C3 C 0.2848(3) 0.0309(3) 0.94292(11) 0.0539(7) Uani 1 1 d . . . . .
H3 H 0.212188 -0.012588 0.936360 0.065 Uiso 1 1 calc R U . . .
C4 C 0.4037(2) 0.0334(3) 0.91116(10) 0.0524(7) Uani 1 1 d . . . . .
H4 H 0.410136 -0.007000 0.882767 0.063 Uiso 1 1 calc R U . . .
C5 C 0.5154(2) 0.0955(3) 0.92056(9) 0.0446(6) Uani 1 1 d . . . . .
C6 C 0.5011(3) 0.1615(3) 0.96219(10) 0.0502(7) Uani 1 1 d . . . . .
H6 H 0.573179 0.206192 0.968543 0.060 Uiso 1 1 calc R U . . .
C7 C 0.3817(3) 0.1604(3) 0.99355(11) 0.0544(7) Uani 1 1 d . . . . .
H7 H 0.373513 0.204926 1.020824 0.065 Uiso 1 1 calc R U . . .
C8 C 0.6876(2) 0.0071(3) 0.85880(10) 0.0422(6) Uani 1 1 d . . . . .
C9 C 0.6380(3) -0.1160(3) 0.85667(11) 0.0549(7) Uani 1 1 d . . . . .
H9 H 0.559677 -0.150004 0.877191 0.066 Uiso 1 1 calc R U . . .
C10 C 0.7100(3) -0.1861(3) 0.82273(13) 0.0619(8) Uani 1 1 d . . . . .
H10 H 0.677556 -0.267372 0.819980 0.074 Uiso 1 1 calc R U . . .
C11 C 0.8278(3) -0.1385(3) 0.79313(13) 0.0637(8) Uani 1 1 d . . . . .
H11 H 0.873616 -0.187153 0.770614 0.076 Uiso 1 1 calc R U . . .
C12 C 0.8778(3) -0.0183(3) 0.79694(11) 0.0526(7) Uani 1 1 d . . . . .
H12 H 0.957708 0.013798 0.777189 0.063 Uiso 1 1 calc R U . . .
C13 C 0.8092(2) 0.0540(3) 0.82998(9) 0.0412(5) Uani 1 1 d . . . . .
C14 C 0.8430(2) 0.1876(3) 0.84072(10) 0.0462(6) Uani 1 1 d . . . . .
C15 C 0.9862(3) 0.2001(3) 0.84888(13) 0.0636(8) Uani 1 1 d . . . . .
H15A H 1.044212 0.197329 0.817325 0.095 Uiso 1 1 calc R U . . .
H15B H 1.004972 0.129034 0.875092 0.095 Uiso 1 1 calc R U . . .
H15C H 0.999390 0.281754 0.859349 0.095 Uiso 1 1 calc R U . . .
C16 C 0.8150(4) 0.2970(3) 0.79726(12) 0.0688(9) Uani 1 1 d . . . . .
H16A H 0.874306 0.291260 0.766326 0.103 Uiso 1 1 calc R U . . .
H16B H 0.827408 0.380377 0.806473 0.103 Uiso 1 1 calc R U . . .
H16C H 0.725569 0.288047 0.791663 0.103 Uiso 1 1 calc R U . . .
C17 C 0.7450(2) 0.1897(3) 0.89068(10) 0.0468(6) Uani 1 1 d . . . . .
H17A H 0.787433 0.161788 0.920696 0.056 Uiso 1 1 calc R U . . .
H17B H 0.711671 0.276966 0.891172 0.056 Uiso 1 1 calc R U . . .
C18 C -0.3508(3) 0.3906(3) 1.02163(11) 0.0591(8) Uani 1 1 d . . . . .
C19 C -0.2301(3) 0.4210(3) 0.98604(11) 0.0523(7) Uani 1 1 d . . . . .
C20 C -0.1190(3) 0.3465(3) 0.99419(11) 0.0542(7) Uani 1 1 d . . . . .
H20 H -0.124268 0.276516 1.021797 0.065 Uiso 1 1 calc R U . . .
C21 C -0.0014(3) 0.3769(3) 0.96124(10) 0.0508(7) Uani 1 1 d . . . . .
H21 H 0.072014 0.326711 0.966978 0.061 Uiso 1 1 calc R U . . .
C22 C 0.0100(2) 0.4807(3) 0.91969(10) 0.0435(6) Uani 1 1 d . . . . .
C23 C -0.1035(2) 0.5514(3) 0.91070(11) 0.0524(7) Uani 1 1 d . . . . .
H23 H -0.099549 0.618712 0.882158 0.063 Uiso 1 1 calc R U . . .
C24 C -0.2213(3) 0.5220(3) 0.94390(11) 0.0543(7) Uani 1 1 d . . . . .
H24 H -0.295421 0.570747 0.937814 0.065 Uiso 1 1 calc R U . . .
C25 C 0.1778(2) 0.6326(3) 0.86017(10) 0.0421(6) Uani 1 1 d . . . . .
C26 C 0.1257(3) 0.7552(3) 0.86108(11) 0.0498(6) Uani 1 1 d . . . . .
H26 H 0.043510 0.764938 0.880110 0.060 Uiso 1 1 calc R U . . .
C27 C 0.1998(3) 0.8636(3) 0.83273(12) 0.0570(7) Uani 1 1 d . . . . .
H27 H 0.166615 0.946922 0.832987 0.068 Uiso 1 1 calc R U . . .
C28 C 0.3201(3) 0.8502(3) 0.80455(12) 0.0585(7) Uani 1 1 d . . . . .
H28 H 0.367642 0.924155 0.785707 0.070 Uiso 1 1 calc R U . . .
C29 C 0.3721(3) 0.7271(3) 0.80381(11) 0.0534(7) Uani 1 1 d . . . . .
H29 H 0.453902 0.718132 0.784357 0.064 Uiso 1 1 calc R U . . .
C30 C 0.3019(2) 0.6187(3) 0.83198(10) 0.0424(6) Uani 1 1 d . . . . .
C31 C 0.3365(2) 0.4764(3) 0.83858(11) 0.0470(6) Uani 1 1 d . . . . .
C32 C 0.3058(3) 0.4207(3) 0.79263(12) 0.0680(9) Uani 1 1 d . . . . .
H32A H 0.215110 0.435454 0.788887 0.102 Uiso 1 1 calc R U . . .
H32B H 0.321325 0.328295 0.798288 0.102 Uiso 1 1 calc R U . . .
H32C H 0.361847 0.463264 0.761910 0.102 Uiso 1 1 calc R U . . .
C33 C 0.4793(3) 0.4508(3) 0.84613(13) 0.0645(8) Uani 1 1 d . . . . .
H33A H 0.492250 0.358079 0.853696 0.097 Uiso 1 1 calc R U . . .
H33B H 0.498081 0.489148 0.874186 0.097 Uiso 1 1 calc R U . . .
H33C H 0.537380 0.488988 0.815281 0.097 Uiso 1 1 calc R U . . .
C34 C 0.2390(2) 0.4196(3) 0.88724(11) 0.0487(6) Uani 1 1 d . . . . .
H34A H 0.209281 0.332055 0.885952 0.058 Uiso 1 1 calc R U . . .
H34B H 0.279692 0.415780 0.917779 0.058 Uiso 1 1 calc R U . . .
C35 C 0.4126(3) 0.8532(3) 0.47796(12) 0.0585(8) Uani 1 1 d . . . . .
C36 C 0.4094(3) 0.7301(3) 0.51267(11) 0.0504(6) Uani 1 1 d . . . . .
C37 C 0.4755(3) 0.7155(3) 0.55479(11) 0.0531(7) Uani 1 1 d . . . . .
H37 H 0.520340 0.786862 0.560947 0.064 Uiso 1 1 calc R U . . .
C38 C 0.4750(3) 0.5968(3) 0.58728(11) 0.0519(7) Uani 1 1 d . . . . .
H38 H 0.518866 0.588567 0.615533 0.062 Uiso 1 1 calc R U . . .
C39 C 0.4091(2) 0.4875(2) 0.57839(9) 0.0435(6) Uani 1 1 d . . . . .
C40 C 0.3398(3) 0.5050(3) 0.53696(10) 0.0483(6) Uani 1 1 d . . . . .
H40 H 0.292558 0.434690 0.531131 0.058 Uiso 1 1 calc R U . . .
C41 C 0.3400(3) 0.6229(3) 0.50497(11) 0.0534(7) Uani 1 1 d . . . . .
H41 H 0.293156 0.632224 0.477526 0.064 Uiso 1 1 calc R U . . .
C42 C 0.5069(2) 0.3132(2) 0.63848(9) 0.0418(6) Uani 1 1 d . . . . .
C43 C 0.6327(3) 0.3617(3) 0.63785(11) 0.0514(6) Uani 1 1 d . . . . .
H43 H 0.661662 0.442822 0.618156 0.062 Uiso 1 1 calc R U . . .
C44 C 0.7136(3) 0.2855(3) 0.66747(12) 0.0583(8) Uani 1 1 d . . . . .
H44 H 0.797614 0.317333 0.668351 0.070 Uiso 1 1 calc R U . . .
C45 C 0.6729(3) 0.1629(3) 0.69590(12) 0.0635(8) Uani 1 1 d . . . . .
H45 H 0.729449 0.112929 0.715240 0.076 Uiso 1 1 calc R U . . .
C46 C 0.5475(3) 0.1152(3) 0.69537(11) 0.0537(7) Uani 1 1 d . . . . .
H46 H 0.519288 0.033076 0.714349 0.064 Uiso 1 1 calc R U . . .
C47 C 0.4645(3) 0.1905(2) 0.66646(9) 0.0435(6) Uani 1 1 d . . . . .
C48 C 0.3257(3) 0.1609(3) 0.65947(10) 0.0458(6) Uani 1 1 d . . . . .
C49 C 0.2275(3) 0.1908(3) 0.70519(12) 0.0646(8) Uani 1 1 d . . . . .
H49A H 0.239075 0.280423 0.708130 0.097 Uiso 1 1 calc R U . . .
H49B H 0.243213 0.134268 0.736264 0.097 Uiso 1 1 calc R U . . .
H49C H 0.138944 0.176325 0.699692 0.097 Uiso 1 1 calc R U . . .
C50 C 0.3034(3) 0.0206(3) 0.65290(13) 0.0622(8) Uani 1 1 d . . . . .
H50A H 0.214619 0.009792 0.646909 0.093 Uiso 1 1 calc R U . . .
H50B H 0.317214 -0.039000 0.683522 0.093 Uiso 1 1 calc R U . . .
H50C H 0.364298 0.002707 0.624125 0.093 Uiso 1 1 calc R U . . .
C51 C 0.3144(3) 0.2612(3) 0.61042(10) 0.0481(6) Uani 1 1 d . . . . .
H51A H 0.337697 0.222454 0.580102 0.058 Uiso 1 1 calc R U . . .
H51B H 0.225331 0.293362 0.611251 0.058 Uiso 1 1 calc R U . . .
C52 C -0.1008(3) 0.6487(3) 0.52205(12) 0.0595(8) Uani 1 1 d . . . . .
C53 C -0.0768(3) 0.7718(3) 0.48695(11) 0.0511(6) Uani 1 1 d . . . . .
C54 C -0.1535(3) 0.8790(3) 0.49445(11) 0.0535(7) Uani 1 1 d . . . . .
H54 H -0.222375 0.870332 0.521991 0.064 Uiso 1 1 calc R U . . .
C55 C -0.1287(3) 0.9976(3) 0.46166(10) 0.0495(6) Uani 1 1 d . . . . .
H55 H -0.181578 1.068019 0.467287 0.059 Uiso 1 1 calc R U . . .
C56 C -0.0254(2) 1.0147(3) 0.41985(10) 0.0441(6) Uani 1 1 d . . . . .
C57 C 0.0501(3) 0.9044(3) 0.41193(11) 0.0512(6) Uani 1 1 d . . . . .
H57 H 0.118176 0.912107 0.384102 0.061 Uiso 1 1 calc R U . . .
C58 C 0.0246(3) 0.7860(3) 0.44467(11) 0.0531(7) Uani 1 1 d . . . . .
H58 H 0.075214 0.714371 0.438715 0.064 Uiso 1 1 calc R U . . .
C59 C 0.1203(2) 1.1898(2) 0.35897(9) 0.0418(6) Uani 1 1 d . . . . .
C60 C 0.2480(3) 1.1427(3) 0.36025(11) 0.0495(6) Uani 1 1 d . . . . .
H60 H 0.262425 1.061715 0.379926 0.059 Uiso 1 1 calc R U . . .
C61 C 0.3525(3) 1.2210(3) 0.33109(11) 0.0558(7) Uani 1 1 d . . . . .
H61 H 0.438202 1.191383 0.331162 0.067 Uiso 1 1 calc R U . . .
C62 C 0.3322(3) 1.3410(3) 0.30222(12) 0.0586(8) Uani 1 1 d . . . . .
H62 H 0.403797 1.392122 0.283307 0.070 Uiso 1 1 calc R U . . .
C63 C 0.2034(3) 1.3866(3) 0.30123(10) 0.0516(6) Uani 1 1 d . . . . .
H63 H 0.188987 1.467236 0.281262 0.062 Uiso 1 1 calc R U . . .
C64 C 0.0988(2) 1.3110(2) 0.33005(10) 0.0433(6) Uani 1 1 d . . . . .
C65 C -0.0474(3) 1.3383(3) 0.33630(11) 0.0489(6) Uani 1 1 d . . . . .
C66 C -0.0980(3) 1.2409(3) 0.38584(11) 0.0494(6) Uani 1 1 d . . . . .
H66A H -0.101280 1.281825 0.415644 0.059 Uiso 1 1 calc R U . . .
H66B H -0.185479 1.207373 0.385010 0.059 Uiso 1 1 calc R U . . .
C67 C -0.1061(3) 1.3059(4) 0.29085(12) 0.0673(8) Uani 1 1 d . . . . .
H67A H -0.060175 1.356155 0.259312 0.101 Uiso 1 1 calc R U . . .
H67B H -0.197943 1.326937 0.294470 0.101 Uiso 1 1 calc R U . . .
H67C H -0.096982 1.214212 0.290300 0.101 Uiso 1 1 calc R U . . .
C68 C -0.0796(3) 1.4794(3) 0.34149(14) 0.0703(9) Uani 1 1 d . . . . .
H68A H -0.046936 1.537477 0.309710 0.105 Uiso 1 1 calc R U . . .
H68B H -0.038640 1.502030 0.368602 0.105 Uiso 1 1 calc R U . . .
H68C H -0.173548 1.487391 0.349432 0.105 Uiso 1 1 calc R U . . .
N1 N 0.0524(3) 0.0845(3) 1.04739(11) 0.0784(8) Uani 1 1 d . . . . .
N2 N 0.6379(2) 0.0978(2) 0.88988(8) 0.0493(6) Uani 1 1 d . . . . .
N3 N -0.4481(3) 0.3676(3) 1.04976(11) 0.0781(9) Uani 1 1 d . . . . .
N4 N 0.12902(19) 0.5093(2) 0.88739(9) 0.0480(5) Uani 1 1 d . . . . .
N5 N 0.4155(3) 0.9528(3) 0.45022(11) 0.0775(8) Uani 1 1 d . . . . .
N6 N 0.4079(2) 0.3670(2) 0.61031(9) 0.0480(5) Uani 1 1 d . . . . .
N7 N -0.1214(3) 0.5515(3) 0.55012(11) 0.0809(9) Uani 1 1 d . . . . .
N8 N -0.0014(2) 1.1350(2) 0.38724(9) 0.0480(5) Uani 1 1 d . . . . .


_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
C1 N1 1.140(4) . ?
C1 C2 1.439(4) . ?
C2 C7 1.393(4) . ?
C2 C3 1.396(4) . ?
C3 C4 1.371(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.399(3) . ?
C4 H4 0.9300 . ?
C5 N2 1.387(3) . ?
C5 C6 1.405(3) . ?
C6 C7 1.372(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.395(4) . ?
C8 C13 1.398(3) . ?
C8 N2 1.415(3) . ?
C9 C10 1.392(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.376(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.376(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.525(4) . ?
C14 C16 1.528(4) . ?
C14 C15 1.528(4) . ?
C14 C17 1.547(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 N2 1.466(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N3 1.149(4) . ?
C18 C19 1.436(4) . ?
C19 C24 1.381(4) . ?
C19 C20 1.397(4) . ?
C20 C21 1.378(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.388(4) . ?
C21 H21 0.9300 . ?
C22 N4 1.380(3) . ?
C22 C23 1.402(4) . ?
C23 C24 1.382(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.383(4) . ?
C25 C30 1.397(3) . ?
C25 N4 1.403(3) . ?
C26 C27 1.390(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.363(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.387(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.370(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.504(4) . ?
C31 C33 1.524(4) . ?
C31 C32 1.532(4) . ?
C31 C34 1.536(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 N4 1.460(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 N5 1.152(4) . ?
C35 C36 1.431(4) . ?
C36 C37 1.390(4) . ?
C36 C41 1.391(4) . ?
C37 C38 1.369(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.403(4) . ?
C38 H38 0.9300 . ?
C39 N6 1.377(3) . ?
C39 C40 1.393(4) . ?
C40 C41 1.357(4) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C43 1.384(4) . ?
C42 C47 1.387(4) . ?
C42 N6 1.411(3) . ?
C43 C44 1.381(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.387(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.385(4) . ?
C45 H45 0.9300 . ?
C46 C47 1.381(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.506(4) . ?
C48 C50 1.525(4) . ?
C48 C51 1.536(4) . ?
C48 C49 1.538(4) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 N6 1.464(3) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 N7 1.139(4) . ?
C52 C53 1.436(4) . ?
C53 C54 1.387(4) . ?
C53 C58 1.399(4) . ?
C54 C55 1.372(4) . ?
C54 H54 0.9300 . ?
C55 C56 1.402(3) . ?
C55 H55 0.9300 . ?
C56 N8 1.383(3) . ?
C56 C57 1.411(4) . ?
C57 C58 1.370(4) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 C64 1.386(4) . ?
C59 C60 1.398(3) . ?
C59 N8 1.417(3) . ?
C60 C61 1.390(4) . ?
C60 H60 0.9300 . ?
C61 C62 1.372(5) . ?
C61 H61 0.9300 . ?
C62 C63 1.404(4) . ?
C62 H62 0.9300 . ?
C63 C64 1.374(4) . ?
C63 H63 0.9300 . ?
C64 C65 1.514(3) . ?
C65 C68 1.530(4) . ?
C65 C66 1.530(4) . ?
C65 C67 1.533(4) . ?
C66 N8 1.476(3) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?

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
N1 C1 C2 178.8(4) . . ?
C7 C2 C3 119.0(2) . . ?
C7 C2 C1 120.5(2) . . ?
C3 C2 C1 120.5(3) . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 121.4(2) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
N2 C5 C4 123.0(2) . . ?
N2 C5 C6 118.9(2) . . ?
C4 C5 C6 118.0(2) . . ?
C7 C6 C5 120.5(3) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C2 120.9(2) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C9 C8 C13 120.7(2) . . ?
C9 C8 N2 130.0(2) . . ?
C13 C8 N2 109.2(2) . . ?
C10 C9 C8 117.6(3) . . ?
C10 C9 H9 121.2 . . ?
C8 C9 H9 121.2 . . ?
C11 C10 C9 121.8(3) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C12 119.9(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C8 120.0(2) . . ?
C12 C13 C14 129.7(2) . . ?
C8 C13 C14 110.28(19) . . ?
C13 C14 C16 110.8(2) . . ?
C13 C14 C15 113.0(2) . . ?
C16 C14 C15 109.5(3) . . ?
C13 C14 C17 100.7(2) . . ?
C16 C14 C17 111.0(2) . . ?
C15 C14 C17 111.7(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C14 105.15(18) . . ?
N2 C17 H17A 110.7 . . ?
C14 C17 H17A 110.7 . . ?
N2 C17 H17B 110.7 . . ?
C14 C17 H17B 110.7 . . ?
H17A C17 H17B 108.8 . . ?
N3 C18 C19 179.1(5) . . ?
C24 C19 C20 119.2(2) . . ?
C24 C19 C18 121.7(3) . . ?
C20 C19 C18 119.2(3) . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 121.6(3) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
N4 C22 C21 120.3(2) . . ?
N4 C22 C23 121.6(3) . . ?
C21 C22 C23 118.0(2) . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C19 C24 C23 120.8(3) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C30 120.7(2) . . ?
C26 C25 N4 129.9(2) . . ?
C30 C25 N4 109.2(2) . . ?
C25 C26 C27 118.1(2) . . ?
C25 C26 H26 121.0 . . ?
C27 C26 H26 121.0 . . ?
C28 C27 C26 121.4(3) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 120.4(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 119.4(3) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C25 120.0(2) . . ?
C29 C30 C31 130.0(2) . . ?
C25 C30 C31 110.0(2) . . ?
C30 C31 C33 113.7(2) . . ?
C30 C31 C32 109.7(3) . . ?
C33 C31 C32 110.4(2) . . ?
C30 C31 C34 100.47(19) . . ?
C33 C31 C34 111.7(3) . . ?
C32 C31 C34 110.4(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 C31 104.9(2) . . ?
N4 C34 H34A 110.8 . . ?
C31 C34 H34A 110.8 . . ?
N4 C34 H34B 110.8 . . ?
C31 C34 H34B 110.8 . . ?
H34A C34 H34B 108.8 . . ?
N5 C35 C36 179.6(4) . . ?
C37 C36 C41 118.8(3) . . ?
C37 C36 C35 120.5(3) . . ?
C41 C36 C35 120.7(3) . . ?
C38 C37 C36 120.5(3) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C39 120.7(2) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
N6 C39 C40 120.2(2) . . ?
N6 C39 C38 121.7(2) . . ?
C40 C39 C38 118.0(3) . . ?
C41 C40 C39 121.1(3) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C40 C41 C36 120.9(3) . . ?
C40 C41 H41 119.6 . . ?
C36 C41 H41 119.6 . . ?
C43 C42 C47 121.4(3) . . ?
C43 C42 N6 129.3(2) . . ?
C47 C42 N6 109.1(2) . . ?
C44 C43 C42 117.8(3) . . ?
C44 C43 H43 121.1 . . ?
C42 C43 H43 121.1 . . ?
C43 C44 C45 121.7(3) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 H44 119.2 . . ?
C46 C45 C44 119.7(3) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C47 C46 C45 119.5(3) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C46 C47 C42 119.9(3) . . ?
C46 C47 C48 129.6(2) . . ?
C42 C47 C48 110.5(2) . . ?
C47 C48 C50 113.9(2) . . ?
C47 C48 C51 100.4(2) . . ?
C50 C48 C51 112.2(2) . . ?
C47 C48 C49 109.7(2) . . ?
C50 C48 C49 109.8(2) . . ?
C51 C48 C49 110.5(2) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N6 C51 C48 104.8(2) . . ?
N6 C51 H51A 110.8 . . ?
C48 C51 H51A 110.8 . . ?
N6 C51 H51B 110.8 . . ?
C48 C51 H51B 110.8 . . ?
H51A C51 H51B 108.9 . . ?
N7 C52 C53 179.1(4) . . ?
C54 C53 C58 118.8(3) . . ?
C54 C53 C52 120.6(3) . . ?
C58 C53 C52 120.6(3) . . ?
C55 C54 C53 120.7(2) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C54 C55 C56 121.4(2) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 H55 119.3 . . ?
N8 C56 C55 120.7(2) . . ?
N8 C56 C57 121.8(2) . . ?
C55 C56 C57 117.5(2) . . ?
C58 C57 C56 120.9(2) . . ?
C58 C57 H57 119.5 . . ?
C56 C57 H57 119.5 . . ?
C57 C58 C53 120.7(3) . . ?
C57 C58 H58 119.6 . . ?
C53 C58 H58 119.6 . . ?
C64 C59 C60 121.2(2) . . ?
C64 C59 N8 109.4(2) . . ?
C60 C59 N8 129.3(2) . . ?
C61 C60 C59 117.7(3) . . ?
C61 C60 H60 121.1 . . ?
C59 C60 H60 121.1 . . ?
C62 C61 C60 121.6(3) . . ?
C62 C61 H61 119.2 . . ?
C60 C61 H61 119.2 . . ?
C61 C62 C63 120.0(3) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 C62 119.3(3) . . ?
C64 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
C63 C64 C59 120.2(2) . . ?
C63 C64 C65 129.7(3) . . ?
C59 C64 C65 110.1(2) . . ?
C64 C65 C68 113.8(2) . . ?
C64 C65 C66 100.8(2) . . ?
C68 C65 C66 111.9(2) . . ?
C64 C65 C67 110.2(2) . . ?
C68 C65 C67 109.1(3) . . ?
C66 C65 C67 110.9(2) . . ?
N8 C66 C65 104.61(19) . . ?
N8 C66 H66A 110.8 . . ?
C65 C66 H66A 110.8 . . ?
N8 C66 H66B 110.8 . . ?
C65 C66 H66B 110.8 . . ?
H66A C66 H66B 108.9 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C5 N2 C8 128.0(2) . . ?
C5 N2 C17 123.01(18) . . ?
C8 N2 C17 108.53(18) . . ?
C22 N4 C25 127.4(2) . . ?
C22 N4 C34 123.0(2) . . ?
C25 N4 C34 107.78(19) . . ?
C39 N6 C42 127.9(2) . . ?
C39 N6 C51 122.9(2) . . ?
C42 N6 C51 107.7(2) . . ?
C56 N8 C59 128.5(2) . . ?
C56 N8 C66 122.8(2) . . ?
C59 N8 C66 107.4(2) . . ?

_refine_diff_density_max         0.232
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.064

