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

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

data_5_a
_database_code_depnum_ccdc_archive 'CCDC 2047151'
loop_
_audit_author_name
_audit_author_address
'Wei Wang'
;Nanjing University Of Posts And Telecommunications
China
;
_audit_update_record             
;
2020-11-30 deposited with the CCDC.	2021-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H4 N6, C20 H12'
_chemical_formula_sum            'C36 H16 N6'
_chemical_formula_weight         532.55

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                   10.372(2)
_cell_length_b                   13.686(3)
_cell_length_c                   27.253(5)
_cell_angle_alpha                96.390(5)
_cell_angle_beta                 94.921(4)
_cell_angle_gamma                92.968(5)
_cell_volume                     3823.0(13)
_cell_formula_units_Z            6
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7476
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      24.90

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_F_000             1644
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23270
_diffrn_reflns_av_unetI/netI     0.1246
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.249
_diffrn_reflns_theta_max         24.964
_diffrn_reflns_theta_full        24.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             12945
_reflns_number_gt                5759
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1124P)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     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0075(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12945
_refine_ls_number_parameters     1136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1895
_refine_ls_R_factor_gt           0.0896
_refine_ls_wR_factor_ref         0.2508
_refine_ls_wR_factor_gt          0.2195
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_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
N1 N -0.2483(4) 0.7350(3) 0.58441(16) 0.0735(13) Uani 1 1 d . . . . .
C1 C 0.6769(6) 0.9925(4) 0.5505(3) 0.095(2) Uani 1 1 d . . . . .
H1 H 0.587496 0.990232 0.551608 0.114 Uiso 1 1 calc R U . . .
N2 N 0.1229(4) 0.7319(3) 0.66605(16) 0.0723(13) Uani 1 1 d . . . . .
C2 C 0.7287(4) 1.0006(4) 0.5045(2) 0.0682(15) Uani 1 1 d . . . . .
H2 H 0.673790 1.006273 0.476280 0.082 Uiso 1 1 calc R U . . .
N3 N -0.3916(4) 0.7907(4) 0.39715(16) 0.0812(14) Uani 1 1 d . . . . .
C3 C 0.8621(4) 0.9999(3) 0.50182(17) 0.0446(11) Uani 1 1 d . . . . .
N4 N -0.1259(4) 0.7731(4) 0.30079(15) 0.0804(14) Uani 1 1 d . . . . .
C4 C 0.9426(4) 0.9938(3) 0.54548(16) 0.0465(12) Uani 1 1 d . . . . .
N5 N -0.1256(3) 0.7617(3) 0.47641(12) 0.0473(10) Uani 1 1 d . . . . .
C5 C 0.8860(6) 0.9885(3) 0.59073(18) 0.0597(14) Uani 1 1 d . . . . .
N6 N 0.0670(3) 0.7571(3) 0.40772(13) 0.0515(10) Uani 1 1 d . . . . .
C6 C 0.7519(6) 0.9880(4) 0.5917(2) 0.085(2) Uani 1 1 d . . . . .
H6 H 0.715192 0.984485 0.621472 0.102 Uiso 1 1 calc R U . . .
C7 C 0.9631(7) 0.9828(4) 0.6346(2) 0.0816(19) Uani 1 1 d . . . . .
H7 H 0.925216 0.978938 0.664119 0.098 Uiso 1 1 calc R U . . .
N7 N 0.1819(4) 0.0757(3) 0.25548(15) 0.0675(12) Uani 1 1 d . . . . .
C9 C 1.1527(5) 0.9871(3) 0.59032(18) 0.0655(14) Uani 1 1 d . . . . .
H9 H 1.242353 0.985413 0.591023 0.079 Uiso 1 1 calc R U . . .
N9 N 0.0348(4) 0.0915(3) 0.06603(15) 0.0673(12) Uani 1 1 d . . . . .
N8 N 0.5451(4) 0.0708(3) 0.33899(15) 0.0755(13) Uani 1 1 d . . . . .
C8 C 1.0938(8) 0.9827(4) 0.6342(2) 0.088(2) Uani 1 1 d . . . . .
H8 H 1.145001 0.979711 0.663654 0.105 Uiso 1 1 calc R U . . .
N10 N 0.3134(4) 0.0933(3) -0.02898(15) 0.0693(12) Uani 1 1 d . . . . .
C10 C 1.0816(4) 0.9938(3) 0.54614(16) 0.0472(12) Uani 1 1 d . . . . .
N11 N 0.3046(3) 0.0854(2) 0.14663(12) 0.0443(9) Uani 1 1 d . . . . .
C11 C -0.1388(4) 0.7397(3) 0.58077(15) 0.0463(11) Uani 1 1 d . . . . .
N12 N 0.5003(3) 0.0886(3) 0.07860(13) 0.0472(9) Uani 1 1 d . . . . .
C12 C 0.0690(4) 0.7371(3) 0.62800(18) 0.0514(12) Uani 1 1 d . . . . .
C13 C -0.0004(4) 0.7430(3) 0.58053(16) 0.0441(11) Uani 1 1 d . . . . .
N13 N 0.5368(4) 0.5993(3) 0.08191(16) 0.0749(13) Uani 1 1 d . . . . .
N14 N 0.1682(4) 0.5901(3) -0.00104(15) 0.0729(13) Uani 1 1 d . . . . .
C14 C 0.0618(4) 0.7481(3) 0.53905(15) 0.0411(11) Uani 1 1 d . . . . .
N15 N 0.4094(4) 0.5738(4) 0.36601(17) 0.0834(14) Uani 1 1 d . . . . .
C15 C -0.0013(4) 0.7537(3) 0.48950(16) 0.0437(11) Uani 1 1 d . . . . .
N16 N 0.6833(4) 0.5710(3) 0.27134(16) 0.0784(14) Uani 1 1 d . . . . .
C16 C 0.0944(4) 0.7523(3) 0.45552(16) 0.0455(11) Uani 1 1 d . . . . .
N17 N 0.2210(3) 0.5780(3) 0.25877(13) 0.0516(10) Uani 1 1 d . . . . .
C17 C 0.2203(4) 0.7472(3) 0.48252(16) 0.0442(11) Uani 1 1 d . . . . .
C19 C 0.3063(4) 0.7472(3) 0.56742(17) 0.0551(13) Uani 1 1 d . . . . .
H19 H 0.295005 0.747824 0.600929 0.066 Uiso 1 1 calc R U . . .
N18 N 0.4160(3) 0.5773(2) 0.19022(13) 0.0443(9) Uani 1 1 d . . . . .
C18 C 0.2013(4) 0.7477(3) 0.53319(15) 0.0422(11) Uani 1 1 d . . . . .
C20 C 0.4303(4) 0.7459(4) 0.5512(2) 0.0707(15) Uani 1 1 d . . . . .
H20 H 0.502084 0.745829 0.574161 0.085 Uiso 1 1 calc R U . . .
C22 C 0.3419(4) 0.7449(3) 0.46629(19) 0.0593(13) Uani 1 1 d . . . . .
H22 H 0.353644 0.743520 0.432783 0.071 Uiso 1 1 calc R U . . .
C21 C 0.4473(5) 0.7448(4) 0.50181(19) 0.0638(14) Uani 1 1 d . . . . .
H21 H 0.530757 0.744011 0.491746 0.077 Uiso 1 1 calc R U . . .
C23 C -0.1545(4) 0.7671(3) 0.42769(16) 0.0483(12) Uani 1 1 d . . . . .
C24 C -0.2867(5) 0.7789(4) 0.41105(17) 0.0541(13) Uani 1 1 d . . . . .
C25 C -0.0597(4) 0.7639(3) 0.39416(15) 0.0471(11) Uani 1 1 d . . . . .
C26 C -0.0951(5) 0.7689(4) 0.34175(19) 0.0610(14) Uani 1 1 d . . . . .
C27 C 0.1464(4) 0.4824(3) 0.59135(17) 0.0533(12) Uani 1 1 d . . . . .
C29 C 0.2819(5) 0.4766(3) 0.59298(18) 0.0635(14) Uani 1 1 d . . . . .
H29 H 0.330263 0.473225 0.623028 0.076 Uiso 1 1 calc R U . . .
C28 C 0.3414(5) 0.4760(4) 0.5507(2) 0.0715(15) Uani 1 1 d . . . . .
H28 H 0.430411 0.469837 0.551792 0.086 Uiso 1 1 calc R U . . .
C30 C 0.2710(4) 0.4845(4) 0.5056(2) 0.0636(14) Uani 1 1 d . . . . .
H30 H 0.314970 0.485174 0.477277 0.076 Uiso 1 1 calc R U . . .
C31 C 0.0739(4) 0.4912(3) 0.54574(16) 0.0466(12) Uani 1 1 d . . . . .
C32 C 0.1389(4) 0.4919(3) 0.50155(17) 0.0488(12) Uani 1 1 d . . . . .
C33 C 0.0633(4) 0.5028(3) 0.45522(17) 0.0497(12) Uani 1 1 d . . . . .
C34 C 0.1207(5) 0.5068(3) 0.41136(17) 0.0584(13) Uani 1 1 d . . . . .
H34 H 0.210070 0.503321 0.411715 0.070 Uiso 1 1 calc R U . . .
C38 C 0.1245(4) 0.8388(3) 0.07134(17) 0.0503(12) Uani 1 1 d . . . . .
C37 C -0.0117(4) 0.8401(3) 0.07005(19) 0.0603(13) Uani 1 1 d . . . . .
H37 H -0.060921 0.842171 0.040050 0.072 Uiso 1 1 calc R U . . .
C36 C -0.0819(5) 0.5189(3) 0.36505(18) 0.0620(14) Uani 1 1 d . . . . .
H36 H -0.129205 0.521924 0.334748 0.074 Uiso 1 1 calc R U . . .
C35 C 0.0497(5) 0.5157(4) 0.36741(19) 0.0661(15) Uani 1 1 d . . . . .
H35 H 0.091784 0.519637 0.338854 0.079 Uiso 1 1 calc R U . . .
C39 C 0.1858(5) 0.8446(3) 0.02771(16) 0.0585(13) Uani 1 1 d . . . . .
H39 H 0.136695 0.848119 -0.002162 0.070 Uiso 1 1 calc R U . . .
C40 C 0.3176(5) 0.8450(3) 0.02921(18) 0.0593(13) Uani 1 1 d . . . . .
H40 H 0.357898 0.848773 0.000229 0.071 Uiso 1 1 calc R U . . .
C41 C 0.3925(4) 0.8398(3) 0.07367(16) 0.0512(12) Uani 1 1 d . . . . .
H41 H 0.482218 0.839915 0.073973 0.061 Uiso 1 1 calc R U . . .
C42 C 0.3348(4) 0.8345(3) 0.11767(15) 0.0406(11) Uani 1 1 d . . . . .
C43 C 0.1973(4) 0.8358(3) 0.11690(15) 0.0397(10) Uani 1 1 d . . . . .
C44 C 0.1352(4) 0.8321(3) 0.16114(16) 0.0460(11) Uani 1 1 d . . . . .
C45 C 0.0031(4) 0.8349(4) 0.15816(19) 0.0638(14) Uani 1 1 d . . . . .
H45 H -0.038936 0.834430 0.186943 0.077 Uiso 1 1 calc R U . . .
C46 C -0.0712(5) 0.8384(4) 0.1125(2) 0.0790(17) Uani 1 1 d . . . . .
H46 H -0.160922 0.839638 0.111549 0.095 Uiso 1 1 calc R U . . .
C47 C 0.2124(4) 0.8281(3) 0.20813(15) 0.0432(11) Uani 1 1 d . . . . .
C48 C 0.1571(5) 0.8237(3) 0.25292(17) 0.0614(14) Uani 1 1 d . . . . .
H48 H 0.067338 0.821092 0.252954 0.074 Uiso 1 1 calc R U . . .
C49 C 0.2328(6) 0.8231(4) 0.29713(19) 0.0701(15) Uani 1 1 d . . . . .
H49 H 0.192899 0.822289 0.326381 0.084 Uiso 1 1 calc R U . . .
C50 C 0.3629(5) 0.8237(3) 0.29890(17) 0.0638(14) Uani 1 1 d . . . . .
H50 H 0.411632 0.822032 0.329043 0.077 Uiso 1 1 calc R U . . .
C51 C 0.4246(5) 0.8267(3) 0.25569(18) 0.0554(13) Uani 1 1 d . . . . .
C53 C 0.3495(4) 0.8275(3) 0.20913(15) 0.0403(11) Uani 1 1 d . . . . .
C52 C -0.1590(5) 0.5776(4) 0.1624(2) 0.0760(17) Uani 1 1 d . . . . .
H52 H -0.242498 0.579823 0.172383 0.091 Uiso 1 1 calc R U . . .
C54 C 0.4137(4) 0.8304(3) 0.16481(15) 0.0433(11) Uani 1 1 d . . . . .
C55 C 0.5466(4) 0.8277(4) 0.16850(18) 0.0615(14) Uani 1 1 d . . . . .
H55 H 0.589298 0.827375 0.139845 0.074 Uiso 1 1 calc R U . . .
C56 C 0.6199(5) 0.8253(4) 0.2141(2) 0.0728(16) Uani 1 1 d . . . . .
H56 H 0.709703 0.824069 0.215221 0.087 Uiso 1 1 calc R U . . .
C57 C 0.5596(5) 0.8249(4) 0.2569(2) 0.0702(15) Uani 1 1 d . . . . .
H57 H 0.608811 0.823298 0.286936 0.084 Uiso 1 1 calc R U . . .
C58 C -0.1416(4) 0.5726(4) 0.11295(19) 0.0706(15) Uani 1 1 d . . . . .
H58 H -0.213470 0.568635 0.089792 0.085 Uiso 1 1 calc R U . . .
C59 C -0.0175(4) 0.5733(4) 0.09682(18) 0.0635(14) Uani 1 1 d . . . . .
H59 H -0.005999 0.571280 0.063254 0.076 Uiso 1 1 calc R U . . .
C60 C 0.0870(4) 0.5772(3) 0.13141(16) 0.0469(12) Uani 1 1 d . . . . .
C61 C 0.0691(4) 0.5786(3) 0.18245(16) 0.0464(12) Uani 1 1 d . . . . .
C62 C -0.0552(4) 0.5793(4) 0.19770(19) 0.0638(14) Uani 1 1 d . . . . .
H62 H -0.068151 0.580938 0.231123 0.077 Uiso 1 1 calc R U . . .
C63 C 0.1928(4) 0.5782(3) 0.21017(16) 0.0431(11) Uani 1 1 d . . . . .
C64 C 0.2910(4) 0.5784(3) 0.17655(15) 0.0389(10) Uani 1 1 d . . . . .
C65 C 0.2276(4) 0.5795(3) 0.12636(15) 0.0411(11) Uani 1 1 d . . . . .
C66 C 0.2899(4) 0.5861(3) 0.08521(16) 0.0445(11) Uani 1 1 d . . . . .
C67 C 0.2234(4) 0.5880(4) 0.03723(18) 0.0546(13) Uani 1 1 d . . . . .
C68 C 0.4281(4) 0.5921(3) 0.08507(16) 0.0490(12) Uani 1 1 d . . . . .
C69 C 0.3492(4) 0.5770(3) 0.27240(16) 0.0480(12) Uani 1 1 d . . . . .
C70 C 0.4443(4) 0.5774(3) 0.23940(16) 0.0436(11) Uani 1 1 d . . . . .
C71 C 0.3811(5) 0.5761(4) 0.32456(18) 0.0596(13) Uani 1 1 d . . . . .
C72 C 0.5772(5) 0.5751(3) 0.25701(17) 0.0535(12) Uani 1 1 d . . . . .
C73 C 0.2265(5) 0.3304(3) 0.18174(19) 0.0558(13) Uani 1 1 d . . . . .
C74 C 0.1027(5) 0.3280(4) 0.1958(2) 0.0812(18) Uani 1 1 d . . . . .
H74 H 0.032838 0.326909 0.171867 0.097 Uiso 1 1 calc R U . . .
C75 C 0.0802(6) 0.3271(5) 0.2452(3) 0.098(2) Uani 1 1 d . . . . .
H75 H -0.004293 0.327738 0.254233 0.117 Uiso 1 1 calc R U . . .
C76 C 0.1814(8) 0.3253(5) 0.2808(3) 0.102(2) Uani 1 1 d . . . . .
H76 H 0.164632 0.323241 0.313716 0.122 Uiso 1 1 calc R U . . .
C77 C 0.3096(6) 0.3264(4) 0.2684(2) 0.0676(15) Uani 1 1 d . . . . .
C78 C 0.4123(7) 0.3241(4) 0.3040(2) 0.0854(19) Uani 1 1 d . . . . .
H78 H 0.396311 0.320745 0.336830 0.103 Uiso 1 1 calc R U . . .
C79 C 0.5380(7) 0.3267(4) 0.2914(2) 0.0869(19) Uani 1 1 d . . . . .
H79 H 0.606129 0.326939 0.315921 0.104 Uiso 1 1 calc R U . . .
C80 C 0.5642(6) 0.3290(4) 0.2426(2) 0.0734(16) Uani 1 1 d . . . . .
H80 H 0.649525 0.329701 0.234558 0.088 Uiso 1 1 calc R U . . .
C81 C 0.4626(5) 0.3302(3) 0.20499(18) 0.0543(13) Uani 1 1 d . . . . .
C82 C 0.3335(5) 0.3284(3) 0.21757(18) 0.0530(13) Uani 1 1 d . . . . .
C83 C 0.4856(5) 0.3355(3) 0.15359(19) 0.0556(13) Uani 1 1 d . . . . .
C84 C 0.6132(5) 0.3374(4) 0.1394(2) 0.0797(17) Uani 1 1 d . . . . .
H84 H 0.683198 0.336256 0.163021 0.096 Uiso 1 1 calc R U . . .
C85 C 0.6339(7) 0.3410(5) 0.0894(3) 0.101(2) Uani 1 1 d . . . . .
H85 H 0.718256 0.342365 0.080242 0.122 Uiso 1 1 calc R U . . .
C86 C 0.5341(8) 0.3426(5) 0.0540(3) 0.100(2) Uani 1 1 d . . . . .
H86 H 0.551994 0.344994 0.021278 0.120 Uiso 1 1 calc R U . . .
C87 C 0.4045(6) 0.3408(4) 0.0654(2) 0.0713(16) Uani 1 1 d . . . . .
C88 C 0.2992(8) 0.3426(4) 0.0310(2) 0.094(2) Uani 1 1 d . . . . .
H88 H 0.313689 0.345368 -0.001985 0.113 Uiso 1 1 calc R U . . .
C89 C 0.1729(7) 0.3405(4) 0.0437(2) 0.0863(18) Uani 1 1 d . . . . .
H89 H 0.103951 0.342001 0.019633 0.104 Uiso 1 1 calc R U . . .
C90 C 0.1507(6) 0.3359(4) 0.0931(2) 0.0756(16) Uani 1 1 d . . . . .
H90 H 0.066024 0.334159 0.101956 0.091 Uiso 1 1 calc R U . . .
C91 C 0.2528(5) 0.3340(3) 0.12961(17) 0.0508(12) Uani 1 1 d . . . . .
C92 C 0.3815(5) 0.3362(3) 0.11686(18) 0.0535(13) Uani 1 1 d . . . . .
C93 C 0.1415(4) 0.0884(3) 0.07975(16) 0.0493(12) Uani 1 1 d . . . . .
C94 C 0.3386(4) 0.0905(3) 0.01214(16) 0.0493(12) Uani 1 1 d . . . . .
C95 C 0.2761(4) 0.0873(3) 0.09724(15) 0.0398(10) Uani 1 1 d . . . . .
C96 C 0.3729(4) 0.0881(3) 0.06439(15) 0.0415(10) Uani 1 1 d . . . . .
C97 C 0.4292(4) 0.0854(3) 0.16040(14) 0.0374(10) Uani 1 1 d . . . . .
C98 C 0.5277(4) 0.0874(3) 0.12728(15) 0.0385(10) Uani 1 1 d . . . . .
C99 C 0.6526(4) 0.0871(3) 0.15479(15) 0.0427(11) Uani 1 1 d . . . . .
C100 C 0.6308(4) 0.0890(3) 0.20601(15) 0.0418(11) Uani 1 1 d . . . . .
C101 C 0.4923(4) 0.0853(3) 0.21102(15) 0.0411(11) Uani 1 1 d . . . . .
C102 C 0.4277(4) 0.0804(3) 0.25228(15) 0.0438(11) Uani 1 1 d . . . . .
C103 C 0.2901(4) 0.0775(3) 0.25205(16) 0.0475(12) Uani 1 1 d . . . . .
C104 C 0.4948(4) 0.0754(3) 0.30015(18) 0.0517(12) Uani 1 1 d . . . . .
C105 C 0.7355(4) 0.0925(4) 0.24050(17) 0.0606(14) Uani 1 1 d . . . . .
H105 H 0.723586 0.094018 0.274006 0.073 Uiso 1 1 calc R U . . .
C106 C 0.8586(5) 0.0937(4) 0.22515(18) 0.0707(15) Uani 1 1 d . . . . .
H106 H 0.929727 0.097899 0.248660 0.085 Uiso 1 1 calc R U . . .
C107 C 0.8782(4) 0.0889(4) 0.17563(18) 0.0654(15) Uani 1 1 d . . . . .
H107 H 0.962213 0.086746 0.166236 0.078 Uiso 1 1 calc R U . . .
C108 C 0.7760(4) 0.0871(3) 0.13974(17) 0.0556(13) Uani 1 1 d . . . . .
H108 H 0.789773 0.085966 0.106415 0.067 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 C11 1.148(5) . ?
C1 C6 1.320(8) . ?
C1 C2 1.418(7) . ?
C1 H1 0.9300 . ?
N2 C12 1.146(5) . ?
C2 C3 1.392(6) . ?
C2 H2 0.9300 . ?
N3 C24 1.146(6) . ?
C3 C4 1.407(6) . ?
C3 C10 1.486(6) 2_776 ?
N4 C26 1.143(5) . ?
C4 C5 1.418(6) . ?
C4 C10 1.440(6) . ?
N5 C15 1.321(5) . ?
N5 C23 1.347(5) . ?
C5 C6 1.392(7) . ?
C5 C7 1.393(7) . ?
N6 C16 1.319(5) . ?
N6 C25 1.345(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.356(8) . ?
C7 H7 0.9300 . ?
N7 C103 1.134(5) . ?
C9 C10 1.371(6) . ?
C9 C8 1.394(7) . ?
C9 H9 0.9300 . ?
N9 C93 1.142(5) . ?
N8 C104 1.149(5) . ?
C8 H8 0.9300 . ?
N10 C94 1.134(5) . ?
N11 C97 1.314(5) . ?
N11 C95 1.357(5) . ?
C11 C13 1.434(6) . ?
N12 C98 1.335(5) . ?
N12 C96 1.343(5) . ?
C12 C13 1.438(6) . ?
C13 C14 1.356(5) . ?
N13 C68 1.138(5) . ?
N14 C67 1.150(5) . ?
C14 C15 1.461(6) . ?
C14 C18 1.469(5) . ?
N15 C71 1.147(6) . ?
C15 C16 1.414(5) . ?
N16 C72 1.142(6) . ?
C16 C17 1.452(6) . ?
N17 C63 1.332(5) . ?
N17 C69 1.350(5) . ?
C17 C22 1.372(6) . ?
C17 C18 1.411(6) . ?
C19 C18 1.373(6) . ?
C19 C20 1.395(6) . ?
C19 H19 0.9300 . ?
N18 C64 1.320(5) . ?
N18 C70 1.347(5) . ?
C20 C21 1.372(6) . ?
C20 H20 0.9300 . ?
C22 C21 1.397(6) . ?
C22 H22 0.9300 . ?
C21 H21 0.9300 . ?
C23 C25 1.397(6) . ?
C23 C24 1.430(6) . ?
C25 C26 1.454(6) . ?
C27 C29 1.409(6) . ?
C27 C36 1.414(6) 2_566 ?
C27 C31 1.417(6) . ?
C29 C28 1.351(6) . ?
C29 H29 0.9300 . ?
C28 C30 1.395(6) . ?
C28 H28 0.9300 . ?
C30 C32 1.375(6) . ?
C30 H30 0.9300 . ?
C31 C33 1.429(6) 2_566 ?
C31 C32 1.430(6) . ?
C32 C33 1.455(6) . ?
C33 C34 1.385(6) . ?
C34 C35 1.372(6) . ?
C34 H34 0.9300 . ?
C38 C43 1.403(6) . ?
C38 C39 1.404(6) . ?
C38 C37 1.411(6) . ?
C37 C46 1.360(6) . ?
C37 H37 0.9300 . ?
C36 C35 1.363(6) . ?
C36 H36 0.9300 . ?
C35 H35 0.9300 . ?
C39 C40 1.363(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.393(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.393(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.425(5) . ?
C42 C54 1.471(6) . ?
C43 C44 1.419(5) . ?
C44 C45 1.369(6) . ?
C44 C47 1.459(6) . ?
C45 C46 1.412(6) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.398(6) . ?
C47 C53 1.421(5) . ?
C48 C49 1.382(6) . ?
C48 H48 0.9300 . ?
C49 C50 1.346(7) . ?
C49 H49 0.9300 . ?
C50 C51 1.391(6) . ?
C50 H50 0.9300 . ?
C51 C57 1.400(6) . ?
C51 C53 1.432(6) . ?
C53 C54 1.432(5) . ?
C52 C58 1.371(6) . ?
C52 C62 1.378(7) . ?
C52 H52 0.9300 . ?
C54 C55 1.376(6) . ?
C55 C56 1.404(6) . ?
C55 H55 0.9300 . ?
C56 C57 1.370(7) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 C59 1.395(6) . ?
C58 H58 0.9300 . ?
C59 C60 1.369(6) . ?
C59 H59 0.9300 . ?
C60 C61 1.417(6) . ?
C60 C65 1.475(5) . ?
C61 C62 1.388(5) . ?
C61 C63 1.433(6) . ?
C62 H62 0.9300 . ?
C63 C64 1.427(5) . ?
C64 C65 1.468(5) . ?
C65 C66 1.350(5) . ?
C66 C67 1.429(6) . ?
C66 C68 1.433(6) . ?
C69 C70 1.391(5) . ?
C69 C71 1.433(6) . ?
C70 C72 1.423(6) . ?
C73 C74 1.371(6) . ?
C73 C82 1.418(7) . ?
C73 C91 1.475(6) . ?
C74 C75 1.388(8) . ?
C74 H74 0.9300 . ?
C75 C76 1.371(9) . ?
C75 H75 0.9300 . ?
C76 C77 1.400(8) . ?
C76 H76 0.9300 . ?
C77 C78 1.381(7) . ?
C77 C82 1.432(6) . ?
C78 C79 1.377(8) . ?
C78 H78 0.9300 . ?
C79 C80 1.383(7) . ?
C79 H79 0.9300 . ?
C80 C81 1.407(7) . ?
C80 H80 0.9300 . ?
C81 C82 1.410(6) . ?
C81 C83 1.450(6) . ?
C83 C92 1.409(7) . ?
C83 C84 1.410(6) . ?
C84 C85 1.405(8) . ?
C84 H84 0.9300 . ?
C85 C86 1.354(9) . ?
C85 H85 0.9300 . ?
C86 C87 1.405(8) . ?
C86 H86 0.9300 . ?
C87 C88 1.379(8) . ?
C87 C92 1.452(7) . ?
C88 C89 1.383(8) . ?
C88 H88 0.9300 . ?
C89 C90 1.394(7) . ?
C89 H89 0.9300 . ?
C90 C91 1.392(7) . ?
C90 H90 0.9300 . ?
C91 C92 1.408(6) . ?
C93 C95 1.438(6) . ?
C94 C96 1.442(6) . ?
C95 C96 1.402(5) . ?
C97 C98 1.421(5) . ?
C97 C101 1.476(5) . ?
C98 C99 1.441(5) . ?
C99 C108 1.376(5) . ?
C99 C100 1.431(6) . ?
C100 C105 1.369(6) . ?
C100 C101 1.453(5) . ?
C101 C102 1.364(5) . ?
C102 C103 1.425(6) . ?
C102 C104 1.435(6) . ?
C105 C106 1.377(6) . ?
C105 H105 0.9300 . ?
C106 C107 1.377(6) . ?
C106 H106 0.9300 . ?
C107 C108 1.377(6) . ?
C107 H107 0.9300 . ?
C108 H108 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 122.0(6) . . ?
C6 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C3 C2 C1 119.7(5) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 118.7(4) . . ?
C2 C3 C10 120.7(5) . 2_776 ?
C4 C3 C10 120.6(4) . 2_776 ?
C3 C4 C5 119.3(5) . . ?
C3 C4 C10 122.3(4) . . ?
C5 C4 C10 118.4(5) . . ?
C15 N5 C23 114.5(4) . . ?
C6 C5 C7 119.1(5) . . ?
C6 C5 C4 120.3(5) . . ?
C7 C5 C4 120.6(5) . . ?
C16 N6 C25 114.2(4) . . ?
C1 C6 C5 120.1(6) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C5 119.8(5) . . ?
C8 C7 H7 120.1 . . ?
C5 C7 H7 120.1 . . ?
C10 C9 C8 121.6(5) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C7 C8 C9 121.1(6) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C9 C10 C4 118.5(4) . . ?
C9 C10 C3 124.5(4) . 2_776 ?
C4 C10 C3 117.0(4) . 2_776 ?
C97 N11 C95 114.2(3) . . ?
N1 C11 C13 175.0(5) . . ?
C98 N12 C96 114.0(3) . . ?
N2 C12 C13 179.2(5) . . ?
C14 C13 C11 123.6(4) . . ?
C14 C13 C12 121.8(4) . . ?
C11 C13 C12 114.6(4) . . ?
C13 C14 C15 125.2(4) . . ?
C13 C14 C18 129.2(4) . . ?
C15 C14 C18 105.7(3) . . ?
N5 C15 C16 123.1(4) . . ?
N5 C15 C14 128.2(4) . . ?
C16 C15 C14 108.7(4) . . ?
N6 C16 C15 122.9(4) . . ?
N6 C16 C17 128.5(4) . . ?
C15 C16 C17 108.7(4) . . ?
C63 N17 C69 113.7(4) . . ?
C22 C17 C18 121.5(4) . . ?
C22 C17 C16 130.7(4) . . ?
C18 C17 C16 107.7(3) . . ?
C18 C19 C20 119.1(4) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C64 N18 C70 114.0(3) . . ?
C19 C18 C17 119.7(4) . . ?
C19 C18 C14 131.2(4) . . ?
C17 C18 C14 109.1(4) . . ?
C21 C20 C19 120.6(5) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C17 C22 C21 117.8(4) . . ?
C17 C22 H22 121.1 . . ?
C21 C22 H22 121.1 . . ?
C20 C21 C22 121.3(4) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
N5 C23 C25 122.1(4) . . ?
N5 C23 C24 117.6(4) . . ?
C25 C23 C24 120.3(4) . . ?
N3 C24 C23 178.0(5) . . ?
N6 C25 C23 123.2(4) . . ?
N6 C25 C26 116.3(4) . . ?
C23 C25 C26 120.4(4) . . ?
N4 C26 C25 178.3(5) . . ?
C29 C27 C36 120.7(5) . 2_566 ?
C29 C27 C31 119.8(4) . . ?
C36 C27 C31 119.5(4) 2_566 . ?
C28 C29 C27 119.8(5) . . ?
C28 C29 H29 120.1 . . ?
C27 C29 H29 120.1 . . ?
C29 C28 C30 120.9(5) . . ?
C29 C28 H28 119.6 . . ?
C30 C28 H28 119.6 . . ?
C32 C30 C28 122.2(5) . . ?
C32 C30 H30 118.9 . . ?
C28 C30 H30 118.9 . . ?
C27 C31 C33 119.1(4) . 2_566 ?
C27 C31 C32 119.5(4) . . ?
C33 C31 C32 121.4(4) 2_566 . ?
C30 C32 C31 117.7(5) . . ?
C30 C32 C33 123.5(4) . . ?
C31 C32 C33 118.8(4) . . ?
C34 C33 C31 118.5(5) . 2_566 ?
C34 C33 C32 121.7(4) . . ?
C31 C33 C32 119.8(4) 2_566 . ?
C35 C34 C33 122.0(5) . . ?
C35 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C43 C38 C39 120.8(4) . . ?
C43 C38 C37 119.2(4) . . ?
C39 C38 C37 120.0(5) . . ?
C46 C37 C38 120.2(5) . . ?
C46 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C35 C36 C27 120.1(5) . 2_566 ?
C35 C36 H36 120.0 . . ?
C27 C36 H36 120.0 2_566 . ?
C36 C35 C34 120.9(5) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C40 C39 C38 119.9(5) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 120.7(4) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C42 C41 C40 120.9(4) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C43 119.1(4) . . ?
C41 C42 C54 121.0(4) . . ?
C43 C42 C54 119.9(4) . . ?
C38 C43 C44 120.7(4) . . ?
C38 C43 C42 118.6(4) . . ?
C44 C43 C42 120.7(4) . . ?
C45 C44 C43 118.0(4) . . ?
C45 C44 C47 122.0(4) . . ?
C43 C44 C47 120.0(4) . . ?
C44 C45 C46 121.8(5) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 H45 119.1 . . ?
C37 C46 C45 120.1(5) . . ?
C37 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C48 C47 C53 117.7(4) . . ?
C48 C47 C44 122.8(4) . . ?
C53 C47 C44 119.5(4) . . ?
C49 C48 C47 121.5(5) . . ?
C49 C48 H48 119.2 . . ?
C47 C48 H48 119.2 . . ?
C50 C49 C48 121.6(5) . . ?
C50 C49 H49 119.2 . . ?
C48 C49 H49 119.2 . . ?
C49 C50 C51 120.1(5) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 C57 120.6(5) . . ?
C50 C51 C53 120.0(4) . . ?
C57 C51 C53 119.4(5) . . ?
C47 C53 C54 121.3(4) . . ?
C47 C53 C51 119.0(4) . . ?
C54 C53 C51 119.7(4) . . ?
C58 C52 C62 121.2(5) . . ?
C58 C52 H52 119.4 . . ?
C62 C52 H52 119.4 . . ?
C55 C54 C53 118.0(4) . . ?
C55 C54 C42 123.3(4) . . ?
C53 C54 C42 118.7(4) . . ?
C54 C55 C56 122.2(5) . . ?
C54 C55 H55 118.9 . . ?
C56 C55 H55 118.9 . . ?
C57 C56 C55 120.2(5) . . ?
C57 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C56 C57 C51 120.5(5) . . ?
C56 C57 H57 119.8 . . ?
C51 C57 H57 119.8 . . ?
C52 C58 C59 121.0(5) . . ?
C52 C58 H58 119.5 . . ?
C59 C58 H58 119.5 . . ?
C60 C59 C58 118.6(5) . . ?
C60 C59 H59 120.7 . . ?
C58 C59 H59 120.7 . . ?
C59 C60 C61 120.6(4) . . ?
C59 C60 C65 131.5(4) . . ?
C61 C60 C65 107.9(4) . . ?
C62 C61 C60 119.8(4) . . ?
C62 C61 C63 131.0(4) . . ?
C60 C61 C63 109.3(4) . . ?
C52 C62 C61 118.8(5) . . ?
C52 C62 H62 120.6 . . ?
C61 C62 H62 120.6 . . ?
N17 C63 C64 122.1(4) . . ?
N17 C63 C61 129.4(4) . . ?
C64 C63 C61 108.5(4) . . ?
N18 C64 C63 123.8(4) . . ?
N18 C64 C65 128.0(4) . . ?
C63 C64 C65 108.2(3) . . ?
C66 C65 C64 125.2(4) . . ?
C66 C65 C60 128.7(4) . . ?
C64 C65 C60 106.1(3) . . ?
C65 C66 C67 122.9(4) . . ?
C65 C66 C68 123.8(4) . . ?
C67 C66 C68 113.2(4) . . ?
N14 C67 C66 178.9(5) . . ?
N13 C68 C66 175.3(5) . . ?
N17 C69 C70 123.9(4) . . ?
N17 C69 C71 114.4(4) . . ?
C70 C69 C71 121.7(4) . . ?
N18 C70 C69 122.5(4) . . ?
N18 C70 C72 117.4(4) . . ?
C69 C70 C72 120.1(4) . . ?
N15 C71 C69 178.2(6) . . ?
N16 C72 C70 178.4(5) . . ?
C74 C73 C82 120.1(5) . . ?
C74 C73 C91 121.8(5) . . ?
C82 C73 C91 118.1(4) . . ?
C73 C74 C75 120.8(6) . . ?
C73 C74 H74 119.6 . . ?
C75 C74 H74 119.6 . . ?
C76 C75 C74 120.6(6) . . ?
C76 C75 H75 119.7 . . ?
C74 C75 H75 119.7 . . ?
C75 C76 C77 120.9(6) . . ?
C75 C76 H76 119.6 . . ?
C77 C76 H76 119.6 . . ?
C78 C77 C76 121.4(6) . . ?
C78 C77 C82 119.8(5) . . ?
C76 C77 C82 118.8(6) . . ?
C79 C78 C77 120.8(5) . . ?
C79 C78 H78 119.6 . . ?
C77 C78 H78 119.6 . . ?
C78 C79 C80 120.7(6) . . ?
C78 C79 H79 119.6 . . ?
C80 C79 H79 119.6 . . ?
C79 C80 C81 120.5(6) . . ?
C79 C80 H80 119.7 . . ?
C81 C80 H80 119.7 . . ?
C80 C81 C82 119.2(5) . . ?
C80 C81 C83 122.4(5) . . ?
C82 C81 C83 118.3(5) . . ?
C81 C82 C73 122.3(4) . . ?
C81 C82 C77 118.9(5) . . ?
C73 C82 C77 118.7(5) . . ?
C92 C83 C84 118.9(5) . . ?
C92 C83 C81 120.9(4) . . ?
C84 C83 C81 120.2(5) . . ?
C85 C84 C83 119.5(6) . . ?
C85 C84 H84 120.2 . . ?
C83 C84 H84 120.2 . . ?
C86 C85 C84 121.8(6) . . ?
C86 C85 H85 119.1 . . ?
C84 C85 H85 119.1 . . ?
C85 C86 C87 121.9(6) . . ?
C85 C86 H86 119.1 . . ?
C87 C86 H86 119.1 . . ?
C88 C87 C86 124.5(6) . . ?
C88 C87 C92 118.5(5) . . ?
C86 C87 C92 117.0(6) . . ?
C87 C88 C89 122.8(6) . . ?
C87 C88 H88 118.6 . . ?
C89 C88 H88 118.6 . . ?
C88 C89 C90 118.8(6) . . ?
C88 C89 H89 120.6 . . ?
C90 C89 H89 120.6 . . ?
C91 C90 C89 121.3(6) . . ?
C91 C90 H90 119.3 . . ?
C89 C90 H90 119.3 . . ?
C90 C91 C92 120.0(5) . . ?
C90 C91 C73 120.1(5) . . ?
C92 C91 C73 119.8(5) . . ?
C91 C92 C83 120.5(4) . . ?
C91 C92 C87 118.6(5) . . ?
C83 C92 C87 120.9(5) . . ?
N9 C93 C95 178.5(5) . . ?
N10 C94 C96 178.8(5) . . ?
N11 C95 C96 121.9(3) . . ?
N11 C95 C93 117.1(3) . . ?
C96 C95 C93 121.0(4) . . ?
N12 C96 C95 123.8(4) . . ?
N12 C96 C94 116.1(4) . . ?
C95 C96 C94 120.2(4) . . ?
N11 C97 C98 124.0(4) . . ?
N11 C97 C101 127.8(3) . . ?
C98 C97 C101 108.1(3) . . ?
N12 C98 C97 122.0(4) . . ?
N12 C98 C99 128.7(4) . . ?
C97 C98 C99 109.3(4) . . ?
C108 C99 C100 121.3(4) . . ?
C108 C99 C98 131.5(4) . . ?
C100 C99 C98 107.2(4) . . ?
C105 C100 C99 118.8(4) . . ?
C105 C100 C101 131.6(4) . . ?
C99 C100 C101 109.6(4) . . ?
C102 C101 C100 129.7(4) . . ?
C102 C101 C97 124.6(4) . . ?
C100 C101 C97 105.7(3) . . ?
C101 C102 C103 124.0(4) . . ?
C101 C102 C104 121.8(4) . . ?
C103 C102 C104 114.1(4) . . ?
N7 C103 C102 175.0(5) . . ?
N8 C104 C102 178.0(5) . . ?
C100 C105 C106 119.4(4) . . ?
C100 C105 H105 120.3 . . ?
C106 C105 H105 120.3 . . ?
C105 C106 C107 121.2(5) . . ?
C105 C106 H106 119.4 . . ?
C107 C106 H106 119.4 . . ?
C106 C107 C108 121.3(4) . . ?
C106 C107 H107 119.3 . . ?
C108 C107 H107 119.3 . . ?
C99 C108 C107 117.8(4) . . ?
C99 C108 H108 121.1 . . ?
C107 C108 H108 121.1 . . ?

_refine_diff_density_max         0.356
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_zjww20191207_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2047153'
loop_
_audit_author_name
_audit_author_address
'wei wang'
;Nanjing University Of Posts And Telecommunications
China
;
_audit_update_record             
;
2020-11-30 deposited with the CCDC.	2021-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H4 N6, C20 H12'
_chemical_formula_sum            'C36 H16 N6'
_chemical_formula_weight         532.55

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.665(4)
_cell_length_b                   7.297(3)
_cell_length_c                   32.830(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.180(12)
_cell_angle_gamma                90
_cell_volume                     2548.1(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    2720
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      26.88

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14870
_diffrn_reflns_av_unetI/netI     0.1160
_diffrn_reflns_av_R_equivalents  0.1178
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.206
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4469
_reflns_number_gt                2160
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)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         4469
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1951
_refine_ls_R_factor_gt           0.0886
_refine_ls_wR_factor_ref         0.2166
_refine_ls_wR_factor_gt          0.1854
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_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
N1 N 0.2658(4) 0.1563(6) -0.00296(13) 0.0758(13) Uani 1 1 d . . . . .
C1 C -0.0866(4) 0.1339(6) 0.07864(16) 0.0585(14) Uani 1 1 d . . . . .
H1 H -0.143972 0.088216 0.058489 0.070 Uiso 1 1 calc R U . . .
N2 N 0.5713(4) 0.3575(6) 0.07487(13) 0.0760(14) Uani 1 1 d . . . . .
C2 C -0.1251(4) 0.1704(6) 0.11753(16) 0.0540(13) Uani 1 1 d . . . . .
H2 H -0.207976 0.147409 0.122958 0.065 Uiso 1 1 calc R U . . .
C15 C 0.5215(4) 0.5549(6) 0.21242(13) 0.0479(12) Uani 1 1 d . . . . .
C19 C 0.3785(4) 0.7809(6) 0.06812(13) 0.0469(12) Uani 1 1 d . . . . .
C18 C 0.3631(6) 0.7176(7) 0.02780(15) 0.0683(15) Uani 1 1 d . . . . .
H18 H 0.432108 0.714013 0.012038 0.082 Uiso 1 1 calc R U . . .
C6 C 0.0801(4) 0.2740(5) 0.13909(13) 0.0398(11) Uani 1 1 d . . . . .
N6 N 0.3177(4) 0.6063(7) 0.29087(13) 0.0786(14) Uani 1 1 d . . . . .
C8 C 0.2922(4) 0.3538(5) 0.14185(12) 0.0346(10) Uani 1 1 d . . . . .
C7 C 0.1860(4) 0.3470(5) 0.16499(12) 0.0362(10) Uani 1 1 d . . . . .
C9 C 0.2566(4) 0.2816(5) 0.10006(12) 0.0379(11) Uani 1 1 d . . . . .
C14 C 0.2997(4) 0.4748(6) 0.21751(12) 0.0411(11) Uani 1 1 d . . . . .
C13 C 0.4043(4) 0.4781(6) 0.19485(12) 0.0397(11) Uani 1 1 d . . . . .
C12 C 0.4666(5) 0.3208(7) 0.07437(12) 0.0480(12) Uani 1 1 d . . . . .
C11 C 0.2954(4) 0.2057(6) 0.02949(14) 0.0499(12) Uani 1 1 d . . . . .
C10 C 0.3367(4) 0.2704(6) 0.06972(12) 0.0392(11) Uani 1 1 d . . . . .
C5 C 0.1229(4) 0.2350(5) 0.10027(12) 0.0391(11) Uani 1 1 d . . . . .
N5 N 0.6101(4) 0.6192(6) 0.22801(12) 0.0733(14) Uani 1 1 d . . . . .
C4 C 0.0374(4) 0.1655(6) 0.06983(13) 0.0498(12) Uani 1 1 d . . . . .
H4 H 0.063011 0.140556 0.043928 0.060 Uiso 1 1 calc R U . . .
N4 N 0.1870(3) 0.4038(5) 0.20317(10) 0.0414(9) Uani 1 1 d . . . . .
C3 C -0.0423(4) 0.2402(6) 0.14838(14) 0.0488(12) Uani 1 1 d . . . . .
H3 H -0.068288 0.263476 0.174314 0.059 Uiso 1 1 calc R U . . .
N3 N 0.4038(3) 0.4166(5) 0.15603(10) 0.0401(9) Uani 1 1 d . . . . .
C17 C 0.2498(6) 0.6616(7) 0.01147(15) 0.0705(16) Uani 1 1 d . . . . .
H17 H 0.240876 0.624400 -0.015679 0.085 Uiso 1 1 calc R U . . .
C16 C 0.3093(4) 0.5469(6) 0.25883(14) 0.0503(12) Uani 1 1 d . . . . .
C23 C 0.4964(5) 0.8475(7) 0.08452(18) 0.0662(15) Uani 1 1 d . . . . .
H23 H 0.564661 0.850297 0.068437 0.079 Uiso 1 1 calc R U . . .
C22 C 0.1453(5) 0.6589(6) 0.03502(14) 0.0572(13) Uani 1 1 d . . . . .
H22 H 0.068701 0.616510 0.023293 0.069 Uiso 1 1 calc R U . . .
C21 C 0.1529(4) 0.7182(5) 0.07567(12) 0.0387(11) Uani 1 1 d . . . . .
C20 C 0.2731(4) 0.7817(5) 0.09290(12) 0.0370(10) Uani 1 1 d . . . . .
C29 C -0.1724(5) 0.6464(8) 0.1115(2) 0.0829(19) Uani 1 1 d . . . . .
H29 H -0.250624 0.606058 0.100714 0.100 Uiso 1 1 calc R U . . .
C28 C -0.0717(4) 0.6535(6) 0.08662(17) 0.0646(15) Uani 1 1 d . . . . .
H28 H -0.084090 0.617926 0.059419 0.078 Uiso 1 1 calc R U . . .
C27 C 0.0469(4) 0.7126(6) 0.10167(15) 0.0458(12) Uani 1 1 d . . . . .
C26 C 0.2895(4) 0.8450(5) 0.13354(12) 0.0363(10) Uani 1 1 d . . . . .
C25 C 0.4078(4) 0.9064(6) 0.14784(14) 0.0525(12) Uani 1 1 d . . . . .
H25 H 0.419259 0.948504 0.174592 0.063 Uiso 1 1 calc R U . . .
C24 C 0.5095(4) 0.9074(7) 0.12395(17) 0.0640(15) Uani 1 1 d . . . . .
H24 H 0.587180 0.949308 0.134841 0.077 Uiso 1 1 calc R U . . .
C30 C -0.1568(5) 0.6978(8) 0.1509(2) 0.084(2) Uani 1 1 d . . . . .
H30 H -0.224460 0.691783 0.167197 0.100 Uiso 1 1 calc R U . . .
C31 C -0.0384(5) 0.7611(7) 0.16805(18) 0.0618(14) Uani 1 1 d . . . . .
C32 C 0.0643(4) 0.7717(5) 0.14283(14) 0.0435(11) Uani 1 1 d . . . . .
C33 C 0.1812(4) 0.8400(5) 0.15967(12) 0.0404(11) Uani 1 1 d . . . . .
C34 C 0.1914(5) 0.8976(6) 0.19961(14) 0.0582(14) Uani 1 1 d . . . . .
H34 H 0.267740 0.944381 0.210482 0.070 Uiso 1 1 calc R U . . .
C35 C 0.0913(7) 0.8880(8) 0.22424(16) 0.0789(18) Uani 1 1 d . . . . .
H35 H 0.101094 0.927312 0.251232 0.095 Uiso 1 1 calc R U . . .
C36 C -0.0219(7) 0.8206(8) 0.2087(2) 0.088(2) Uani 1 1 d . . . . .
H36 H -0.088745 0.814153 0.225312 0.106 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 C11 1.147(5) . ?
C1 C4 1.393(6) . ?
C1 C2 1.395(6) . ?
C1 H1 0.9300 . ?
N2 C12 1.147(5) . ?
C2 C3 1.391(6) . ?
C2 H2 0.9300 . ?
C15 N5 1.143(5) . ?
C15 C13 1.450(6) . ?
C19 C18 1.400(6) . ?
C19 C23 1.418(6) . ?
C19 C20 1.434(6) . ?
C18 C17 1.350(7) . ?
C18 H18 0.9300 . ?
C6 C3 1.384(6) . ?
C6 C5 1.414(5) . ?
C6 C7 1.464(5) . ?
N6 C16 1.135(5) . ?
C8 N3 1.328(5) . ?
C8 C7 1.410(5) . ?
C8 C9 1.493(5) . ?
C7 N4 1.320(5) . ?
C9 C10 1.361(5) . ?
C9 C5 1.467(5) . ?
C14 N4 1.361(5) . ?
C14 C13 1.386(6) . ?
C14 C16 1.452(6) . ?
C13 N3 1.350(5) . ?
C12 C10 1.431(6) . ?
C11 C10 1.441(6) . ?
C5 C4 1.398(5) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
C17 C22 1.402(7) . ?
C17 H17 0.9300 . ?
C23 C24 1.364(7) . ?
C23 H23 0.9300 . ?
C22 C21 1.400(6) . ?
C22 H22 0.9300 . ?
C21 C20 1.440(5) . ?
C21 C27 1.466(6) . ?
C20 C26 1.411(5) . ?
C29 C30 1.347(8) . ?
C29 C28 1.396(8) . ?
C29 H29 0.9300 . ?
C28 C27 1.392(6) . ?
C28 H28 0.9300 . ?
C27 C32 1.418(6) . ?
C26 C25 1.388(5) . ?
C26 C33 1.488(6) . ?
C25 C24 1.384(6) . ?
C25 H25 0.9300 . ?
C24 H24 0.9300 . ?
C30 C31 1.421(8) . ?
C30 H30 0.9300 . ?
C31 C36 1.403(8) . ?
C31 C32 1.422(6) . ?
C32 C33 1.418(6) . ?
C33 C34 1.374(6) . ?
C34 C35 1.387(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.367(8) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 C1 C2 120.4(4) . . ?
C4 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C3 C2 C1 121.5(4) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
N5 C15 C13 176.2(5) . . ?
C18 C19 C23 120.7(5) . . ?
C18 C19 C20 119.7(4) . . ?
C23 C19 C20 119.6(4) . . ?
C17 C18 C19 121.0(5) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C3 C6 C5 122.3(4) . . ?
C3 C6 C7 129.6(4) . . ?
C5 C6 C7 108.1(4) . . ?
N3 C8 C7 123.9(4) . . ?
N3 C8 C9 127.3(4) . . ?
C7 C8 C9 108.8(3) . . ?
N4 C7 C8 123.3(4) . . ?
N4 C7 C6 128.2(4) . . ?
C8 C7 C6 108.4(4) . . ?
C10 C9 C5 130.7(4) . . ?
C10 C9 C8 124.2(4) . . ?
C5 C9 C8 105.1(3) . . ?
N4 C14 C13 123.1(4) . . ?
N4 C14 C16 117.5(4) . . ?
C13 C14 C16 119.4(4) . . ?
N3 C13 C14 123.6(4) . . ?
N3 C13 C15 116.6(4) . . ?
C14 C13 C15 119.8(4) . . ?
N2 C12 C10 174.5(5) . . ?
N1 C11 C10 177.9(5) . . ?
C9 C10 C12 124.1(4) . . ?
C9 C10 C11 121.6(4) . . ?
C12 C10 C11 114.2(4) . . ?
C4 C5 C6 118.7(4) . . ?
C4 C5 C9 131.6(4) . . ?
C6 C5 C9 109.6(3) . . ?
C1 C4 C5 119.4(4) . . ?
C1 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C7 N4 C14 113.2(3) . . ?
C6 C3 C2 117.6(4) . . ?
C6 C3 H3 121.2 . . ?
C2 C3 H3 121.2 . . ?
C8 N3 C13 112.8(3) . . ?
C18 C17 C22 120.7(5) . . ?
C18 C17 H17 119.7 . . ?
C22 C17 H17 119.7 . . ?
N6 C16 C14 178.7(5) . . ?
C24 C23 C19 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
C19 C23 H23 120.1 . . ?
C21 C22 C17 121.9(5) . . ?
C21 C22 H22 119.1 . . ?
C17 C22 H22 119.1 . . ?
C22 C21 C20 117.6(4) . . ?
C22 C21 C27 123.6(4) . . ?
C20 C21 C27 118.9(4) . . ?
C26 C20 C19 119.3(4) . . ?
C26 C20 C21 121.5(4) . . ?
C19 C20 C21 119.2(4) . . ?
C30 C29 C28 120.3(6) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C27 C28 C29 121.4(5) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C28 C27 C32 119.0(5) . . ?
C28 C27 C21 121.4(4) . . ?
C32 C27 C21 119.6(4) . . ?
C25 C26 C20 118.2(4) . . ?
C25 C26 C33 122.5(4) . . ?
C20 C26 C33 119.3(4) . . ?
C24 C25 C26 122.7(4) . . ?
C24 C25 H25 118.6 . . ?
C26 C25 H25 118.6 . . ?
C23 C24 C25 120.4(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C29 C30 C31 121.0(6) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C36 C31 C30 121.6(6) . . ?
C36 C31 C32 119.2(5) . . ?
C30 C31 C32 119.1(5) . . ?
C33 C32 C27 121.9(4) . . ?
C33 C32 C31 119.0(5) . . ?
C27 C32 C31 119.0(4) . . ?
C34 C33 C32 119.0(4) . . ?
C34 C33 C26 122.2(4) . . ?
C32 C33 C26 118.8(4) . . ?
C33 C34 C35 122.1(5) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
C36 C35 C34 119.8(5) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C31 120.9(5) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?

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
C4 C1 C2 C3 0.6(7) . . . . ?
C23 C19 C18 C17 -177.1(5) . . . . ?
C20 C19 C18 C17 1.8(7) . . . . ?
N3 C8 C7 N4 0.4(6) . . . . ?
C9 C8 C7 N4 -179.1(4) . . . . ?
N3 C8 C7 C6 178.7(4) . . . . ?
C9 C8 C7 C6 -0.7(4) . . . . ?
C3 C6 C7 N4 -2.6(7) . . . . ?
C5 C6 C7 N4 178.7(4) . . . . ?
C3 C6 C7 C8 179.1(4) . . . . ?
C5 C6 C7 C8 0.5(4) . . . . ?
N3 C8 C9 C10 -0.1(6) . . . . ?
C7 C8 C9 C10 179.3(4) . . . . ?
N3 C8 C9 C5 -178.7(4) . . . . ?
C7 C8 C9 C5 0.7(4) . . . . ?
N4 C14 C13 N3 2.1(7) . . . . ?
C16 C14 C13 N3 -179.0(4) . . . . ?
N4 C14 C13 C15 -179.5(4) . . . . ?
C16 C14 C13 C15 -0.6(6) . . . . ?
C5 C9 C10 C12 -179.6(4) . . . . ?
C8 C9 C10 C12 2.1(7) . . . . ?
C5 C9 C10 C11 0.6(7) . . . . ?
C8 C9 C10 C11 -177.7(4) . . . . ?
C3 C6 C5 C4 2.1(6) . . . . ?
C7 C6 C5 C4 -179.1(4) . . . . ?
C3 C6 C5 C9 -178.8(4) . . . . ?
C7 C6 C5 C9 0.0(4) . . . . ?
C10 C9 C5 C4 0.0(8) . . . . ?
C8 C9 C5 C4 178.6(4) . . . . ?
C10 C9 C5 C6 -178.9(4) . . . . ?
C8 C9 C5 C6 -0.4(4) . . . . ?
C2 C1 C4 C5 -0.3(7) . . . . ?
C6 C5 C4 C1 -1.0(6) . . . . ?
C9 C5 C4 C1 -179.9(4) . . . . ?
C8 C7 N4 C14 2.0(6) . . . . ?
C6 C7 N4 C14 -176.1(4) . . . . ?
C13 C14 N4 C7 -3.1(6) . . . . ?
C16 C14 N4 C7 178.0(4) . . . . ?
C5 C6 C3 C2 -1.8(6) . . . . ?
C7 C6 C3 C2 179.7(4) . . . . ?
C1 C2 C3 C6 0.5(6) . . . . ?
C7 C8 N3 C13 -1.5(6) . . . . ?
C9 C8 N3 C13 177.8(4) . . . . ?
C14 C13 N3 C8 0.4(6) . . . . ?
C15 C13 N3 C8 -178.1(4) . . . . ?
C19 C18 C17 C22 -2.4(8) . . . . ?
C18 C19 C23 C24 -179.6(5) . . . . ?
C20 C19 C23 C24 1.6(7) . . . . ?
C18 C17 C22 C21 1.8(8) . . . . ?
C17 C22 C21 C20 -0.4(6) . . . . ?
C17 C22 C21 C27 -178.2(4) . . . . ?
C18 C19 C20 C26 179.7(4) . . . . ?
C23 C19 C20 C26 -1.4(6) . . . . ?
C18 C19 C20 C21 -0.4(6) . . . . ?
C23 C19 C20 C21 178.4(4) . . . . ?
C22 C21 C20 C26 179.6(4) . . . . ?
C27 C21 C20 C26 -2.5(6) . . . . ?
C22 C21 C20 C19 -0.2(6) . . . . ?
C27 C21 C20 C19 177.6(4) . . . . ?
C30 C29 C28 C27 0.2(8) . . . . ?
C29 C28 C27 C32 -1.8(7) . . . . ?
C29 C28 C27 C21 179.4(4) . . . . ?
C22 C21 C27 C28 -2.7(6) . . . . ?
C20 C21 C27 C28 179.6(4) . . . . ?
C22 C21 C27 C32 178.5(4) . . . . ?
C20 C21 C27 C32 0.8(6) . . . . ?
C19 C20 C26 C25 0.7(6) . . . . ?
C21 C20 C26 C25 -179.2(4) . . . . ?
C19 C20 C26 C33 -178.0(4) . . . . ?
C21 C20 C26 C33 2.1(6) . . . . ?
C20 C26 C25 C24 -0.1(6) . . . . ?
C33 C26 C25 C24 178.5(4) . . . . ?
C19 C23 C24 C25 -1.0(8) . . . . ?
C26 C25 C24 C23 0.3(8) . . . . ?
C28 C29 C30 C31 0.4(9) . . . . ?
C29 C30 C31 C36 177.9(5) . . . . ?
C29 C30 C31 C32 0.7(8) . . . . ?
C28 C27 C32 C33 -177.6(4) . . . . ?
C21 C27 C32 C33 1.3(6) . . . . ?
C28 C27 C32 C31 2.8(6) . . . . ?
C21 C27 C32 C31 -178.4(4) . . . . ?
C36 C31 C32 C33 0.8(6) . . . . ?
C30 C31 C32 C33 178.1(4) . . . . ?
C36 C31 C32 C27 -179.5(4) . . . . ?
C30 C31 C32 C27 -2.2(6) . . . . ?
C27 C32 C33 C34 179.1(4) . . . . ?
C31 C32 C33 C34 -1.3(6) . . . . ?
C27 C32 C33 C26 -1.7(6) . . . . ?
C31 C32 C33 C26 178.0(4) . . . . ?
C25 C26 C33 C34 0.6(6) . . . . ?
C20 C26 C33 C34 179.2(4) . . . . ?
C25 C26 C33 C32 -178.7(4) . . . . ?
C20 C26 C33 C32 0.0(5) . . . . ?
C32 C33 C34 C35 1.1(7) . . . . ?
C26 C33 C34 C35 -178.1(4) . . . . ?
C33 C34 C35 C36 -0.4(8) . . . . ?
C34 C35 C36 C31 -0.1(8) . . . . ?
C30 C31 C36 C35 -177.3(5) . . . . ?
C32 C31 C36 C35 -0.1(8) . . . . ?

_refine_diff_density_max         0.208
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.057

