#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:49:17 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268829 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/36/1563647.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1563647
loop_
_publ_author_name
'Liang, Juncong'
'Liang, Junhui'
'Hao, Aiyou'
'Xing, Pengyao'
_publ_section_title
;
 Symmetry breaking-induced double-strand helices in H-bonded coassembly.
;
_journal_issue                   30
_journal_name_full               Nanoscale
_journal_page_first              12929
_journal_page_last               12937
_journal_paper_doi               10.1039/d1nr02515e
_journal_volume                  13
_journal_year                    2021
_chemical_formula_sum            'C21 H18 N6'
_chemical_formula_weight         354.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_update_record
;
2021-03-22 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                112.963(3)
_cell_angle_beta                 96.270(3)
_cell_angle_gamma                103.206(3)
_cell_formula_units_Z            16
_cell_length_a                   11.7863(14)
_cell_length_b                   24.768(3)
_cell_length_c                   28.259(3)
_cell_measurement_reflns_used    9543
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      24.8686
_cell_measurement_theta_min      2.2784
_cell_volume                     7211.6(15)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2018)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Multilayer Mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1113
_diffrn_reflns_av_unetI/netI     0.2443
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            53843
_diffrn_reflns_theta_full        25.16
_diffrn_reflns_theta_max         25.16
_diffrn_reflns_theta_min         2.18
_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.558
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.329
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1658
_refine_ls_number_reflns         25333
_refine_ls_number_restraints     4392
_refine_ls_restrained_S_all      1.316
_refine_ls_R_factor_all          0.3552
_refine_ls_R_factor_gt           0.1506
_refine_ls_shift/su_max          0.055
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.1092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3029
_refine_ls_wR_factor_ref         0.3853
_reflns_number_gt                7856
_reflns_number_total             25333
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nr02515e2.cif
_cod_data_source_block           zhao291m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1563646--1563647.cif.
;
_cod_database_code               1563647
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.1373(11) 0.9202(7) 0.1412(5) 0.055(3) Uani d U . . 1 . .
C C2 0.3256(11) 0.9214(7) 0.1468(5) 0.060(3) Uani d U . . 1 . .
C C3 0.1993(11) 0.8554(7) 0.1651(5) 0.057(3) Uani d U . . 1 . .
C C4 0.2366(8) 0.7751(5) 0.1944(3) 0.066(3) Uani d U . G 1 . .
C C5 0.3590(8) 0.7972(3) 0.2154(3) 0.064(3) Uani d U . G 1 . .
H H5 0.401475 0.838209 0.223182 0.077 Uiso calc U . R 1 . .
C C6 0.4192(6) 0.7591(5) 0.2252(3) 0.075(3) Uani d U . G 1 . .
H H6 0.502853 0.77418 0.239579 0.09 Uiso calc U . R 1 . .
C C7 0.3571(9) 0.6990(4) 0.2139(4) 0.083(4) Uani d U . G 1 . .
H H7 0.398211 0.67305 0.220509 0.1 Uiso calc U . R 1 . .
C C8 0.2347(9) 0.6770(4) 0.1928(4) 0.095(4) Uani d U . G 1 . .
H H8 0.19219 0.635947 0.185042 0.114 Uiso calc U . R 1 . .
C C9 0.1745(6) 0.7150(5) 0.1830(3) 0.075(3) Uani d U . G 1 . .
H H9 0.09081 0.699975 0.168643 0.091 Uiso calc U . R 1 . .
C C10 0.0472(7) 0.9890(4) 0.1144(3) 0.059(3) Uani d U . G 1 . .
C C11 0.1207(6) 1.0007(4) 0.0820(3) 0.068(3) Uani d U . G 1 . .
H H11 0.173648 0.976957 0.070644 0.082 Uiso calc U . R 1 . .
C C12 0.1167(7) 1.0470(4) 0.0664(3) 0.077(3) Uani d U . G 1 . .
H H12 0.166914 1.05499 0.044302 0.092 Uiso calc U . R 1 . .
C C13 0.0392(8) 1.0817(4) 0.0831(3) 0.070(3) Uani d U . G 1 . .
H H13 0.036456 1.113425 0.072375 0.084 Uiso calc U . R 1 . .
C C14 -0.0343(7) 1.0701(4) 0.1154(3) 0.073(3) Uani d U . G 1 . .
H H14 -0.08727 1.093827 0.12679 0.088 Uiso calc U . R 1 . .
C C15 -0.0303(6) 1.0238(4) 0.1310(3) 0.062(3) Uani d U . G 1 . .
H H15 -0.080538 1.015794 0.153132 0.075 Uiso calc U . R 1 . .
C C16 0.4811(8) 0.9866(4) 0.1219(3) 0.069(3) Uani d U . G 1 . .
C C17 0.5766(8) 0.9808(4) 0.0974(4) 0.068(3) Uani d U . G 1 . .
H H17 0.612558 0.94969 0.095728 0.082 Uiso calc U . R 1 . .
C C18 0.6194(7) 1.0207(5) 0.0755(3) 0.081(4) Uani d U . G 1 . .
H H18 0.684703 1.016719 0.058732 0.097 Uiso calc U . R 1 . .
C C19 0.5668(9) 1.0662(4) 0.0780(4) 0.084(4) Uani d U . G 1 . .
H H19 0.596083 1.093458 0.06294 0.101 Uiso calc U . R 1 . .
C C20 0.4713(8) 1.0720(4) 0.1024(4) 0.086(4) Uani d U . G 1 . .
H H20 0.435318 1.103172 0.104143 0.103 Uiso calc U . R 1 . .
C C21 0.4284(7) 1.0322(5) 0.1244(3) 0.078(3) Uani d U . G 1 . .
H H21 0.363171 1.036144 0.141138 0.094 Uiso calc U . R 1 . .
C C22 0.7771(10) 0.8229(7) 0.1146(5) 0.052(3) Uani d U . . 1 . .
C C23 0.5881(10) 0.8215(7) 0.1157(5) 0.055(3) Uani d U . . 1 . .
C C24 0.7360(10) 0.9044(7) 0.1681(5) 0.055(3) Uani d U . . 1 . .
C C25 0.7031(7) 0.9936(4) 0.2369(3) 0.066(3) Uani d U . G 1 . .
C C26 0.7120(7) 1.0517(5) 0.2396(3) 0.078(3) Uani d U . G 1 . .
H H26 0.767018 1.068656 0.22319 0.093 Uiso calc U . R 1 . .
C C27 0.6404(9) 1.0851(4) 0.2662(4) 0.092(4) Uani d U . G 1 . .
H H27 0.646488 1.124805 0.267972 0.111 Uiso calc U . R 1 . .
C C28 0.5599(8) 1.0604(5) 0.2901(3) 0.090(4) Uani d U . G 1 . .
H H28 0.510936 1.083147 0.308276 0.109 Uiso calc U . R 1 . .
C C29 0.5509(7) 1.0023(5) 0.2874(3) 0.084(4) Uani d U . G 1 . .
H H29 0.495911 0.985341 0.303799 0.101 Uiso calc U . R 1 . .
C C30 0.6225(8) 0.9689(4) 0.2608(3) 0.077(3) Uani d U . G 1 . .
H H30 0.61644 0.929191 0.259018 0.093 Uiso calc U . R 1 . .
C C31 0.8507(6) 0.7351(3) 0.0591(3) 0.052(3) Uani d U . G 1 . .
C C32 0.9509(5) 0.7269(3) 0.0388(3) 0.056(3) Uani d U . G 1 . .
H H32 1.023131 0.759726 0.052165 0.067 Uiso calc U . R 1 . .
C C33 0.9455(5) 0.6707(4) -0.0011(3) 0.055(3) Uani d U . G 1 . .
H H33 1.013968 0.665072 -0.014961 0.066 Uiso calc U . R 1 . .
C C34 0.8398(7) 0.6226(3) -0.0207(3) 0.060(3) Uani d U . G 1 . .
H H34 0.836064 0.58419 -0.047935 0.073 Uiso calc U . R 1 . .
C C35 0.7395(5) 0.6308(3) -0.0004(3) 0.053(3) Uani d U . G 1 . .
H H35 0.667321 0.597961 -0.013784 0.064 Uiso calc U . R 1 . .
C C36 0.7450(5) 0.6870(4) 0.0395(3) 0.059(3) Uani d U . G 1 . .
H H36 0.676482 0.692615 0.053342 0.071 Uiso calc U . R 1 . .
C C37 0.4084(6) 0.7307(3) 0.0594(3) 0.055(3) Uani d U . G 1 . .
C C38 0.4564(5) 0.7036(4) 0.0165(3) 0.047(3) Uani d U . G 1 . .
H H38 0.530911 0.725204 0.013421 0.056 Uiso calc U . R 1 . .
C C39 0.3955(6) 0.6448(4) -0.0220(2) 0.054(3) Uani d U . G 1 . .
H H39 0.428372 0.626311 -0.05133 0.065 Uiso calc U . R 1 . .
C C40 0.2865(6) 0.6132(3) -0.0175(3) 0.058(3) Uani d U . G 1 . .
H H40 0.244909 0.573077 -0.043813 0.07 Uiso calc U . R 1 . .
C C41 0.2385(5) 0.6403(4) 0.0254(3) 0.059(3) Uani d U . G 1 . .
H H41 0.163983 0.618735 0.028455 0.071 Uiso calc U . R 1 . .
C C42 0.2994(6) 0.6991(4) 0.0639(3) 0.061(3) Uani d U . G 1 . .
H H42 0.266521 0.717628 0.093207 0.073 Uiso calc U . R 1 . .
C C43 0.5947(11) 0.4332(7) 0.1527(5) 0.059(3) Uani d U . . 1 . .
C C44 0.7923(11) 0.4406(7) 0.1604(5) 0.060(3) Uani d U . . 1 . .
C C45 0.6689(11) 0.3649(7) 0.1730(5) 0.061(3) Uani d U . . 1 . .
C C46 0.7307(8) 0.2845(5) 0.1963(4) 0.072(3) Uani d U . G 1 . .
C C47 0.8452(9) 0.3174(4) 0.2272(4) 0.082(3) Uani d U . G 1 . .
H H47 0.871347 0.36088 0.240452 0.098 Uiso calc U . R 1 . .
C C48 0.9214(6) 0.2867(5) 0.2387(3) 0.084(4) Uani d U . G 1 . .
H H48 0.9996 0.309173 0.259822 0.101 Uiso calc U . R 1 . .
C C49 0.8831(9) 0.2231(5) 0.2193(4) 0.091(4) Uani d U . G 1 . .
H H49 0.935132 0.202127 0.227165 0.109 Uiso calc U . R 1 . .
C C50 0.7686(9) 0.1902(4) 0.1884(4) 0.087(4) Uani d U . G 1 . .
H H50 0.742411 0.146787 0.175138 0.104 Uiso calc U . R 1 . .
C C51 0.6924(6) 0.2210(5) 0.1769(3) 0.086(3) Uani d U . G 1 . .
H H51 0.614156 0.198494 0.155767 0.104 Uiso calc U . R 1 . .
C C52 0.4920(7) 0.4942(4) 0.1215(3) 0.060(3) Uani d U . G 1 . .
C C53 0.5627(6) 0.5071(4) 0.0887(3) 0.066(3) Uani d U . G 1 . .
H H53 0.624334 0.48835 0.080635 0.079 Uiso calc U . R 1 . .
C C54 0.5432(7) 0.5473(4) 0.0678(3) 0.072(3) Uani d U . G 1 . .
H H54 0.591466 0.556104 0.045384 0.086 Uiso calc U . R 1 . .
C C55 0.4530(8) 0.5747(4) 0.0797(3) 0.077(3) Uani d U . G 1 . .
H H55 0.439622 0.602192 0.065339 0.092 Uiso calc U . R 1 . .
C C56 0.3823(6) 0.5618(4) 0.1124(3) 0.074(3) Uani d U . G 1 . .
H H56 0.320643 0.580527 0.120546 0.088 Uiso calc U . R 1 . .
C C57 0.4018(6) 0.5216(4) 0.1334(3) 0.067(3) Uani d U . G 1 . .
H H57 0.353509 0.512773 0.155797 0.081 Uiso calc U . R 1 . .
C C58 0.9351(7) 0.5051(4) 0.1319(3) 0.062(3) Uani d U . G 1 . .
C C59 1.0198(7) 0.4951(4) 0.1015(3) 0.064(3) Uani d U . G 1 . .
H H59 1.059831 0.465655 0.100815 0.077 Uiso calc U . R 1 . .
C C60 1.0458(7) 0.5281(5) 0.0719(3) 0.079(3) Uani d U . G 1 . .
H H60 1.103656 0.52124 0.051128 0.095 Uiso calc U . R 1 . .
C C61 0.9872(8) 0.5711(4) 0.0729(3) 0.080(3) Uani d U . G 1 . .
H H61 1.004957 0.593671 0.052715 0.097 Uiso calc U . R 1 . .
C C62 0.9025(8) 0.5811(4) 0.1033(4) 0.075(3) Uani d U . G 1 . .
H H62 0.862432 0.610516 0.103989 0.09 Uiso calc U . R 1 . .
C C63 0.8765(6) 0.5481(4) 0.1329(3) 0.071(3) Uani d U . G 1 . .
H H63 0.818604 0.554931 0.153676 0.085 Uiso calc U . R 1 . .
C C64 0.2346(11) 0.3268(7) 0.1218(5) 0.055(3) Uani d U . . 1 . .
C C65 0.0420(10) 0.3293(7) 0.1261(5) 0.050(3) Uani d U . . 1 . .
C C66 0.2008(11) 0.4124(7) 0.1805(5) 0.056(3) Uani d U . . 1 . .
C C67 0.1758(8) 0.4991(5) 0.2487(3) 0.075(3) Uani d U . G 1 . .
C C68 0.1824(7) 0.5552(5) 0.2474(3) 0.084(3) Uani d U . G 1 . .
H H68 0.236009 0.570049 0.229443 0.101 Uiso calc U . R 1 . .
C C69 0.1106(9) 0.5896(4) 0.2724(4) 0.097(4) Uani d U . G 1 . .
H H69 0.115122 0.627979 0.271523 0.116 Uiso calc U . R 1 . .
C C70 0.0322(8) 0.5679(5) 0.2987(4) 0.098(4) Uani d U . G 1 . .
H H70 -0.016923 0.591402 0.315815 0.118 Uiso calc U . R 1 . .
C C71 0.0255(8) 0.5117(5) 0.3000(3) 0.105(4) Uani d U . G 1 . .
H H71 -0.028082 0.496894 0.318027 0.126 Uiso calc U . R 1 . .
C C72 0.0973(9) 0.4773(4) 0.2750(4) 0.101(4) Uani d U . G 1 . .
H H72 0.092803 0.438963 0.275946 0.122 Uiso calc U . R 1 . .
C C73 0.2938(7) 0.2404(3) 0.0652(3) 0.052(3) Uani d U . G 1 . .
C C74 0.3933(5) 0.2192(4) 0.0613(3) 0.064(3) Uani d U . G 1 . .
H H74 0.468204 0.244461 0.08458 0.077 Uiso calc U . R 1 . .
C C75 0.3833(6) 0.1609(4) 0.0235(3) 0.073(3) Uani d U . G 1 . .
H H75 0.451336 0.146325 0.020863 0.087 Uiso calc U . R 1 . .
C C76 0.2737(7) 0.1238(3) -0.0105(3) 0.069(3) Uani d U . G 1 . .
H H76 0.266868 0.084006 -0.036357 0.082 Uiso calc U . R 1 . .
C C77 0.1742(5) 0.1451(4) -0.0066(3) 0.064(3) Uani d U . G 1 . .
H H77 0.099268 0.119822 -0.02986 0.077 Uiso calc U . R 1 . .
C C78 0.1842(5) 0.2034(4) 0.0312(3) 0.054(3) Uani d U . G 1 . .
H H78 0.116134 0.217958 0.033856 0.065 Uiso calc U . R 1 . .
C C79 -0.1416(6) 0.2484(3) 0.0732(3) 0.048(3) Uani d U . G 1 . .
C C80 -0.1066(6) 0.1974(4) 0.0700(3) 0.062(3) Uani d U . G 1 . .
H H80 -0.037966 0.20225 0.093997 0.074 Uiso calc U . R 1 . .
C C81 -0.1720(7) 0.1394(3) 0.0316(3) 0.062(3) Uani d U . G 1 . .
H H81 -0.14807 0.104495 0.029428 0.075 Uiso calc U . R 1 . .
C C82 -0.2724(7) 0.1323(3) -0.0036(3) 0.063(3) Uani d U . G 1 . .
H H82 -0.317137 0.092609 -0.029769 0.075 Uiso calc U . R 1 . .
C C83 -0.3075(6) 0.1833(4) -0.0004(3) 0.070(3) Uani d U . G 1 . .
H H83 -0.376102 0.178476 -0.024399 0.084 Uiso calc U . R 1 . .
C C84 -0.2421(7) 0.2414(3) 0.0380(3) 0.058(3) Uani d U . G 1 . .
H H84 -0.266 0.276231 0.04017 0.07 Uiso calc U . R 1 . .
C C85 0.6727(10) 0.2047(7) 0.3809(5) 0.055(3) Uani d U . . 1 . .
C C86 0.4823(10) 0.2076(6) 0.3812(5) 0.053(3) Uani d U . . 1 . .
C C87 0.5776(11) 0.2356(7) 0.3280(5) 0.060(3) Uani d U . . 1 . .
C C88 0.4675(7) 0.2514(5) 0.2550(3) 0.071(3) Uani d U . G 1 . .
C C89 0.4389(9) 0.3036(4) 0.2573(3) 0.091(4) Uani d U . G 1 . .
H H89 0.49227 0.343136 0.279662 0.109 Uiso calc U . R 1 . .
C C90 0.3321(10) 0.2980(4) 0.2270(4) 0.096(4) Uani d U . G 1 . .
H H90 0.312495 0.333726 0.228518 0.115 Uiso calc U . R 1 . .
C C91 0.2540(7) 0.2402(6) 0.1943(4) 0.102(4) Uani d U . G 1 . .
H H91 0.180966 0.236359 0.17352 0.122 Uiso calc U . R 1 . .
C C92 0.2826(9) 0.1879(4) 0.1920(3) 0.107(4) Uani d U . G 1 . .
H H92 0.22921 0.1484 0.169667 0.128 Uiso calc U . R 1 . .
C C93 0.3894(10) 0.1935(4) 0.2224(4) 0.085(3) Uani d U . G 1 . .
H H93 0.408985 0.157809 0.220812 0.101 Uiso calc U . R 1 . .
C C94 0.8005(7) 0.1743(4) 0.4362(3) 0.057(3) Uani d U . G 1 . .
C C95 0.9216(6) 0.1864(4) 0.4556(3) 0.060(3) Uani d U . G 1 . .
H H95 0.979335 0.205404 0.441549 0.071 Uiso calc U . R 1 . .
C C96 0.9581(5) 0.1706(4) 0.4956(3) 0.065(3) Uani d U . G 1 . .
H H96 1.04081 0.178853 0.508921 0.078 Uiso calc U . R 1 . .
C C97 0.8736(8) 0.1428(4) 0.5162(3) 0.065(3) Uani d U . G 1 . .
H H97 0.898524 0.132015 0.543598 0.078 Uiso calc U . R 1 . .
C C98 0.7525(7) 0.1307(4) 0.4968(3) 0.064(3) Uani d U . G 1 . .
H H98 0.694763 0.111728 0.510904 0.076 Uiso calc U . R 1 . .
C C99 0.7160(5) 0.1465(4) 0.4568(3) 0.061(3) Uani d U . G 1 . .
H H99 0.633285 0.138279 0.443532 0.073 Uiso calc U . R 1 . .
C C100 0.3602(7) 0.1737(4) 0.4371(3) 0.053(3) Uani d U . G 1 . .
C C101 0.4504(5) 0.1868(4) 0.4795(3) 0.062(3) Uani d U . G 1 . .
H H101 0.528781 0.211094 0.483217 0.074 Uiso calc U . R 1 . .
C C102 0.4257(6) 0.1645(4) 0.5166(3) 0.067(3) Uani d U . G 1 . .
H H102 0.48729 0.173514 0.545613 0.08 Uiso calc U . R 1 . .
C C103 0.3110(7) 0.1290(4) 0.5112(3) 0.060(3) Uani d U . G 1 . .
H H103 0.294113 0.113788 0.536536 0.072 Uiso calc U . R 1 . .
C C104 0.2209(5) 0.1159(3) 0.4687(3) 0.053(3) Uani d U . G 1 . .
H H104 0.142425 0.091643 0.465063 0.064 Uiso calc U . R 1 . .
C C105 0.2455(6) 0.1382(4) 0.4317(3) 0.055(3) Uani d U . G 1 . .
H H105 0.183913 0.129222 0.402666 0.066 Uiso calc U . R 1 . .
C C106 0.1895(12) 0.2770(8) 0.3500(5) 0.064(3) Uani d U . . 1 . .
C C107 0.0447(12) 0.1874(8) 0.3301(5) 0.063(3) Uani d U . . 1 . .
C C108 -0.0005(12) 0.2797(8) 0.3548(5) 0.067(3) Uani d U . . 1 . .
C C109 -0.0671(10) 0.3727(4) 0.3834(4) 0.083(3) Uani d U . G 1 . .
C C110 0.0400(8) 0.4161(5) 0.4151(4) 0.099(4) Uani d U . G 1 . .
H H110 0.105491 0.403116 0.424487 0.119 Uiso calc U . R 1 . .
C C111 0.0514(7) 0.4783(5) 0.4331(4) 0.109(4) Uani d U . G 1 . .
H H111 0.124619 0.5079 0.454813 0.131 Uiso calc U . R 1 . .
C C112 -0.0444(10) 0.4972(4) 0.4195(4) 0.098(4) Uani d U . G 1 . .
H H112 -0.03662 0.539777 0.431765 0.117 Uiso calc U . R 1 . .
C C113 -0.1515(8) 0.4539(5) 0.3877(4) 0.095(4) Uani d U . G 1 . .
H H113 -0.216987 0.466871 0.378389 0.114 Uiso calc U . R 1 . .
C C114 -0.1629(7) 0.3917(5) 0.3697(3) 0.086(4) Uani d U . G 1 . .
H H114 -0.236117 0.362087 0.348062 0.103 Uiso calc U . R 1 . .
C C115 0.3640(9) 0.3672(4) 0.3749(4) 0.088(3) Uani d U . G 1 . .
C C116 0.3105(7) 0.4107(6) 0.3721(4) 0.103(4) Uani d U . G 1 . .
H H116 0.230871 0.397977 0.35247 0.124 Uiso calc U . R 1 . .
C C117 0.3735(10) 0.4727(5) 0.3979(5) 0.116(4) Uani d U . G 1 . .
H H117 0.336937 0.502469 0.395963 0.139 Uiso calc U . R 1 . .
C C118 0.4900(10) 0.4913(4) 0.4266(4) 0.110(4) Uani d U . G 1 . .
H H118 0.533073 0.533738 0.444277 0.132 Uiso calc U . R 1 . .
C C119 0.5435(7) 0.4478(6) 0.4295(4) 0.099(4) Uani d U . G 1 . .
H H119 0.623145 0.460515 0.4491 0.119 Uiso calc U . R 1 . .
C C120 0.4805(10) 0.3857(5) 0.4036(4) 0.089(4) Uani d U . G 1 . .
H H120 0.517081 0.356022 0.405608 0.107 Uiso calc U . R 1 . .
C C121 0.0629(8) 0.0844(4) 0.2992(3) 0.070(3) Uani d U . G 1 . .
C C122 0.1650(8) 0.0944(4) 0.2796(4) 0.076(3) Uani d U . G 1 . .
H H122 0.194778 0.131728 0.27673 0.091 Uiso calc U . R 1 . .
C C123 0.2236(6) 0.0496(5) 0.2642(3) 0.087(4) Uani d U . G 1 . .
H H123 0.293414 0.056443 0.250822 0.104 Uiso calc U . R 1 . .
C C124 0.1801(8) -0.0050(4) 0.2684(3) 0.090(4) Uani d U . G 1 . .
H H124 0.220143 -0.035597 0.257886 0.108 Uiso calc U . R 1 . .
C C125 0.0780(9) -0.0150(4) 0.2880(3) 0.085(3) Uani d U . G 1 . .
H H125 0.048235 -0.052353 0.290857 0.101 Uiso calc U . R 1 . .
C C126 0.0194(6) 0.0297(5) 0.3034(3) 0.074(3) Uani d U . G 1 . .
H H126 -0.050403 0.022932 0.316765 0.089 Uiso calc U . R 1 . .
C C127 0.0894(12) 0.2898(7) 0.6248(6) 0.067(3) Uani d U . . 1 . .
C C128 -0.1028(11) 0.2853(7) 0.6180(6) 0.067(3) Uani d U . . 1 . .
C C129 -0.0166(12) 0.2597(7) 0.6752(6) 0.068(3) Uani d U . . 1 . .
C C130 0.0870(7) 0.2464(6) 0.7506(3) 0.082(3) Uani d U . G 1 . .
C C131 0.1570(10) 0.3069(5) 0.7801(4) 0.107(4) Uani d U . G 1 . .
H H131 0.130337 0.339446 0.777864 0.129 Uiso calc U . R 1 . .
C C132 0.2660(9) 0.3198(4) 0.8128(4) 0.105(4) Uani d U . G 1 . .
H H132 0.313864 0.361178 0.833025 0.126 Uiso calc U . R 1 . .
C C133 0.3050(7) 0.2722(6) 0.8161(4) 0.099(4) Uani d U . G 1 . .
H H133 0.379497 0.281047 0.838489 0.119 Uiso calc U . R 1 . .
C C134 0.2350(10) 0.2117(5) 0.7866(4) 0.099(4) Uani d U . G 1 . .
H H134 0.261604 0.179184 0.788791 0.119 Uiso calc U . R 1 . .
C C135 0.1259(9) 0.1988(4) 0.7538(4) 0.104(4) Uani d U . G 1 . .
H H135 0.078077 0.157452 0.733629 0.125 Uiso calc U . R 1 . .
C C136 0.2189(8) 0.3246(5) 0.5697(3) 0.072(3) Uani d U . G 1 . .
C C137 0.1813(7) 0.3725(4) 0.5664(3) 0.083(3) Uani d U . G 1 . .
H H137 0.136133 0.391571 0.590096 0.1 Uiso calc U . R 1 . .
C C138 0.2098(8) 0.3925(4) 0.5283(4) 0.091(4) Uani d U . G 1 . .
H H138 0.184037 0.425196 0.526026 0.109 Uiso calc U . R 1 . .
C C139 0.2758(8) 0.3645(5) 0.4936(3) 0.080(4) Uani d U . G 1 . .
H H139 0.295291 0.378167 0.467558 0.097 Uiso calc U . R 1 . .
C C140 0.3135(7) 0.3166(4) 0.4969(3) 0.079(4) Uani d U . G 1 . .
H H140 0.358642 0.297512 0.47316 0.095 Uiso calc U . R 1 . .
C C141 0.2850(8) 0.2966(4) 0.5350(4) 0.062(3) Uani d U . G 1 . .
H H141 0.310739 0.263886 0.53723 0.075 Uiso calc U . R 1 . .
C C142 -0.2253(8) 0.3182(4) 0.5573(3) 0.073(3) Uani d U . G 1 . .
C C143 -0.3283(7) 0.3362(4) 0.5543(3) 0.075(3) Uani d U . G 1 . .
H H143 -0.381253 0.332135 0.57658 0.09 Uiso calc U . R 1 . .
C C144 -0.3537(6) 0.3603(4) 0.5188(4) 0.082(3) Uani d U . G 1 . .
H H144 -0.424009 0.372602 0.516824 0.099 Uiso calc U . R 1 . .
C C145 -0.2761(8) 0.3663(4) 0.4863(3) 0.078(3) Uani d U . G 1 . .
H H145 -0.293489 0.382736 0.462018 0.093 Uiso calc U . R 1 . .
C C146 -0.1732(7) 0.3483(4) 0.4892(3) 0.080(3) Uani d U . G 1 . .
H H146 -0.120211 0.352404 0.466967 0.096 Uiso calc U . R 1 . .
C C147 -0.1478(6) 0.3243(4) 0.5247(4) 0.074(3) Uani d U . G 1 . .
H H147 -0.077453 0.311937 0.526723 0.089 Uiso calc U . R 1 . .
C C148 0.3752(11) 0.2188(8) 0.6546(5) 0.058(3) Uani d U . . 1 . .
C C149 0.5599(11) 0.2161(8) 0.6454(5) 0.061(3) Uani d U . . 1 . .
C C150 0.5092(12) 0.3000(7) 0.6636(5) 0.068(3) Uani d U . . 1 . .
C C151 0.4789(8) 0.4034(5) 0.6938(4) 0.089(3) Uani d U . G 1 . .
C C152 0.5033(7) 0.4508(5) 0.6783(3) 0.094(4) Uani d U . G 1 . .
H H152 0.563733 0.45414 0.659017 0.113 Uiso calc U . R 1 . .
C C153 0.4394(10) 0.4933(5) 0.6909(4) 0.109(4) Uani d U . G 1 . .
H H153 0.456102 0.525713 0.680239 0.131 Uiso calc U . R 1 . .
C C154 0.3510(9) 0.4884(5) 0.7191(4) 0.100(4) Uani d U . G 1 . .
H H154 0.307344 0.51746 0.727668 0.12 Uiso calc U . R 1 . .
C C155 0.3266(7) 0.4410(5) 0.7346(3) 0.102(4) Uani d U . G 1 . .
H H155 0.266216 0.437633 0.753875 0.122 Uiso calc U . R 1 . .
C C156 0.3905(9) 0.3985(4) 0.7220(4) 0.089(4) Uani d U . G 1 . .
H H156 0.373846 0.366059 0.732654 0.107 Uiso calc U . R 1 . .
C C157 0.2030(8) 0.1239(3) 0.6324(3) 0.067(3) Uani d U . G 1 . .
C C158 0.0864(9) 0.1010(5) 0.6028(4) 0.082(4) Uani d U . G 1 . .
H H158 0.046801 0.128138 0.597307 0.098 Uiso calc U . R 1 . .
C C159 0.0278(6) 0.0384(5) 0.5812(3) 0.089(4) Uani d U . G 1 . .
H H159 -0.051907 0.022811 0.560977 0.107 Uiso calc U . R 1 . .
C C160 0.0857(9) -0.0013(3) 0.5892(4) 0.090(4) Uani d U . G 1 . .
H H160 0.045645 -0.044044 0.574463 0.108 Uiso calc U . R 1 . .
C C161 0.2023(9) 0.0216(5) 0.6188(4) 0.092(4) Uani d U . G 1 . .
H H161 0.241906 -0.005572 0.624279 0.111 Uiso calc U . R 1 . .
C C162 0.2609(6) 0.0841(5) 0.6404(3) 0.075(3) Uani d U . G 1 . .
H H162 0.340616 0.099755 0.660608 0.089 Uiso calc U . R 1 . .
C C163 0.6318(9) 0.1233(4) 0.6220(4) 0.069(3) Uani d U . G 1 . .
C C164 0.5246(7) 0.0770(5) 0.5957(4) 0.080(3) Uani d U . G 1 . .
H H164 0.454002 0.087135 0.587728 0.096 Uiso calc U . R 1 . .
C C165 0.5206(7) 0.0160(4) 0.5809(3) 0.082(4) Uani d U . G 1 . .
H H165 0.447262 -0.015597 0.56292 0.099 Uiso calc U . R 1 . .
C C166 0.6238(9) 0.0013(4) 0.5925(4) 0.080(4) Uani d U . G 1 . .
H H166 0.621084 -0.040457 0.582452 0.096 Uiso calc U . R 1 . .
C C167 0.7311(7) 0.0475(5) 0.6189(4) 0.090(4) Uani d U . G 1 . .
H H167 0.801648 0.037414 0.62679 0.109 Uiso calc U . R 1 . .
C C168 0.7351(7) 0.1085(4) 0.6336(3) 0.092(4) Uani d U . G 1 . .
H H168 0.808391 0.140147 0.651599 0.111 Uiso calc U . R 1 . .
N N1 0.1049(9) 0.8720(6) 0.1529(4) 0.059(2) Uani d U . . 1 . .
N N2 0.2442(9) 0.9466(5) 0.1371(4) 0.058(3) Uani d U . . 1 . .
N N3 0.3117(8) 0.8739(5) 0.1591(4) 0.059(3) Uani d U . . 1 . .
N N4 0.1675(9) 0.8075(5) 0.1803(4) 0.067(3) Uani d U . . 1 . .
H H4 0.091665 0.796039 0.181129 0.08 Uiso calc U . R 1 . .
N N5 0.0458(8) 0.9445(5) 0.1328(4) 0.057(2) Uani d U . . 1 . .
H H5A -0.02193 0.929721 0.14002 0.069 Uiso calc U . R 1 . .
N N6 0.4409(9) 0.9426(5) 0.1415(4) 0.065(3) Uani d U . . 1 . .
H H6A 0.494474 0.927147 0.151168 0.078 Uiso calc U . R 1 . .
N N7 0.8193(8) 0.8774(5) 0.1487(4) 0.055(3) Uani d U . . 1 . .
N N8 0.6611(8) 0.7881(5) 0.0958(4) 0.054(3) Uani d U . . 1 . .
N N9 0.6159(8) 0.8761(5) 0.1537(4) 0.056(3) Uani d U . . 1 . .
N N10 0.7742(8) 0.9600(5) 0.2082(4) 0.061(3) Uani d U . . 1 . .
H H10 0.851947 0.977685 0.217929 0.073 Uiso calc U . R 1 . .
N N11 0.8612(8) 0.7930(5) 0.0986(4) 0.056(3) Uani d U . . 1 . .
H H11A 0.934816 0.814184 0.11655 0.067 Uiso calc U . R 1 . .
N N12 0.4658(8) 0.7900(5) 0.0988(4) 0.055(3) Uani d U . . 1 . .
H H12A 0.418746 0.81022 0.115166 0.066 Uiso calc U . R 1 . .
N N13 0.5727(8) 0.3823(6) 0.1627(4) 0.056(2) Uani d U . . 1 . .
N N14 0.7048(8) 0.4634(5) 0.1513(4) 0.055(2) Uani d U . . 1 . .
N N15 0.7806(8) 0.3899(6) 0.1700(4) 0.059(2) Uani d U . . 1 . .
N N16 0.6481(9) 0.3156(6) 0.1842(4) 0.064(3) Uani d U . . 1 . .
H H16 0.573118 0.299868 0.184096 0.077 Uiso calc U . R 1 . .
N N17 0.5001(8) 0.4515(5) 0.1398(4) 0.057(2) Uani d U . . 1 . .
H H17A 0.431954 0.432251 0.143889 0.068 Uiso calc U . R 1 . .
N N18 0.9035(8) 0.4638(5) 0.1555(4) 0.064(3) Uani d U . . 1 . .
H H18A 0.96122 0.452466 0.16781 0.077 Uiso calc U . R 1 . .
N N19 0.2772(8) 0.3839(5) 0.1603(4) 0.058(3) Uani d U . . 1 . .
N N20 0.1135(8) 0.2987(5) 0.1065(3) 0.048(2) Uani d U . . 1 . .
N N21 0.0802(8) 0.3886(5) 0.1647(4) 0.051(2) Uani d U . . 1 . .
N N22 0.2443(9) 0.4672(5) 0.2189(4) 0.065(3) Uani d U . . 1 . .
H H22 0.321807 0.484895 0.226255 0.078 Uiso calc U . R 1 . .
N N23 0.3120(8) 0.2990(5) 0.1020(4) 0.053(2) Uani d U . . 1 . .
H H23 0.387279 0.321471 0.114357 0.064 Uiso calc U . R 1 . .
N N24 -0.0772(8) 0.3062(5) 0.1115(3) 0.049(2) Uani d U . . 1 . .
H H24 -0.118694 0.330126 0.12796 0.059 Uiso calc U . R 1 . .
N N25 0.6789(8) 0.2286(5) 0.3446(4) 0.058(2) Uani d U . . 1 . .
N N26 0.5743(8) 0.1945(5) 0.4004(4) 0.055(2) Uani d U . . 1 . .
N N27 0.4738(8) 0.2275(5) 0.3433(4) 0.058(2) Uani d U . . 1 . .
N N28 0.5757(9) 0.2550(5) 0.2876(4) 0.068(3) Uani d U . . 1 . .
H H28A 0.644636 0.270446 0.281577 0.082 Uiso calc U . R 1 . .
N N29 0.7710(8) 0.1940(5) 0.3969(4) 0.055(2) Uani d U . . 1 . .
H H29A 0.828263 0.200203 0.380403 0.066 Uiso calc U . R 1 . .
N N30 0.3787(8) 0.1957(5) 0.3985(4) 0.055(2) Uani d U . . 1 . .
H H30A 0.317025 0.202599 0.383894 0.066 Uiso calc U . R 1 . .
N N31 -0.0369(9) 0.2194(6) 0.3400(4) 0.068(3) Uani d U . . 1 . .
N N32 0.1152(9) 0.3122(5) 0.3595(4) 0.065(3) Uani d U . . 1 . .
N N33 0.1617(9) 0.2170(6) 0.3350(4) 0.061(3) Uani d U . . 1 . .
N N34 0.0079(9) 0.1296(6) 0.3133(4) 0.066(3) Uani d U . . 1 . .
H H34A -0.069562 0.115497 0.309916 0.079 Uiso calc U . R 1 . .
N N35 -0.0791(10) 0.3118(6) 0.3653(4) 0.073(3) Uani d U . . 1 . .
H H35A -0.152901 0.288918 0.359395 0.088 Uiso calc U . R 1 . .
N N36 0.3069(9) 0.3045(6) 0.3530(4) 0.074(3) Uani d U . . 1 . .
H H36A 0.35013 0.28 0.33964 0.089 Uiso calc U . R 1 . .
N N37 -0.1161(9) 0.2652(5) 0.6551(5) 0.070(3) Uani d U . . 1 . .
N N38 -0.0053(9) 0.3014(5) 0.5995(4) 0.068(3) Uani d U . . 1 . .
N N39 0.0887(9) 0.2683(5) 0.6597(4) 0.069(3) Uani d U . . 1 . .
N N40 -0.0150(9) 0.2439(5) 0.7160(4) 0.072(3) Uani d U . . 1 . .
H H40A -0.085103 0.230546 0.722157 0.086 Uiso calc U . R 1 . .
N N41 -0.2049(9) 0.2969(5) 0.5955(4) 0.072(3) Uani d U . . 1 . .
H H41A -0.267725 0.288918 0.608591 0.087 Uiso calc U . R 1 . .
N N42 0.1942(9) 0.3021(5) 0.6087(4) 0.066(3) Uani d U . . 1 . .
H H42A 0.254747 0.295453 0.624352 0.08 Uiso calc U . R 1 . .
N N43 0.5950(9) 0.2737(6) 0.6528(4) 0.063(3) Uani d U . . 1 . .
N N44 0.4473(8) 0.1831(5) 0.6455(4) 0.061(3) Uani d U . . 1 . .
N N45 0.3949(8) 0.2764(6) 0.6638(4) 0.059(3) Uani d U . . 1 . .
N N46 0.5437(9) 0.3602(6) 0.6758(4) 0.073(3) Uani d U . . 1 . .
H H46 0.616 0.374867 0.672202 0.088 Uiso calc U . R 1 . .
N N47 0.6435(8) 0.1863(5) 0.6378(4) 0.067(3) Uani d U . . 1 . .
H H47A 0.716705 0.209677 0.643542 0.081 Uiso calc U . R 1 . .
N N48 0.2559(8) 0.1861(5) 0.6497(4) 0.057(3) Uani d U . . 1 . .
H H48A 0.207833 0.209014 0.659252 0.069 Uiso calc U . R 1 . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 C1 N1 . . 127.8(13) ?
N2 C1 N5 . . 117.3(14) ?
N1 C1 N5 . . 114.9(12) ?
N2 C2 N3 . . 128.2(13) ?
N2 C2 N6 . . 119.3(15) ?
N3 C2 N6 . . 112.4(13) ?
N3 C3 N1 . . 128.6(15) ?
N3 C3 N4 . . 119.6(13) ?
N1 C3 N4 . . 111.3(12) ?
C5 C4 C9 . . 120.0 ?
C5 C4 N4 . . 125.4(9) ?
C9 C4 N4 . . 114.5(9) ?
C4 C5 C6 . . 120.0 ?
C4 C5 H5 . . 120.0 ?
C6 C5 H5 . . 120.0 ?
C7 C6 C5 . . 120.0 ?
C7 C6 H6 . . 120.0 ?
C5 C6 H6 . . 120.0 ?
C6 C7 C8 . . 120.0 ?
C6 C7 H7 . . 120.0 ?
C8 C7 H7 . . 120.0 ?
C7 C8 C9 . . 120.0 ?
C7 C8 H8 . . 120.0 ?
C9 C8 H8 . . 120.0 ?
C8 C9 C4 . . 120.0 ?
C8 C9 H9 . . 120.0 ?
C4 C9 H9 . . 120.0 ?
C11 C10 C15 . . 120.0 ?
C11 C10 N5 . . 124.4(8) ?
C15 C10 N5 . . 115.6(8) ?
C12 C11 C10 . . 120.0 ?
C12 C11 H11 . . 120.0 ?
C10 C11 H11 . . 120.0 ?
C11 C12 C13 . . 120.0 ?
C11 C12 H12 . . 120.0 ?
C13 C12 H12 . . 120.0 ?
C14 C13 C12 . . 120.0 ?
C14 C13 H13 . . 120.0 ?
C12 C13 H13 . . 120.0 ?
C13 C14 C15 . . 120.0 ?
C13 C14 H14 . . 120.0 ?
C15 C14 H14 . . 120.0 ?
C14 C15 C10 . . 120.0 ?
C14 C15 H15 . . 120.0 ?
C10 C15 H15 . . 120.0 ?
C17 C16 C21 . . 120.0 ?
C17 C16 N6 . . 115.9(8) ?
C21 C16 N6 . . 124.0(8) ?
C18 C17 C16 . . 120.0 ?
C18 C17 H17 . . 120.0 ?
C16 C17 H17 . . 120.0 ?
C17 C18 C19 . . 120.0 ?
C17 C18 H18 . . 120.0 ?
C19 C18 H18 . . 120.0 ?
C20 C19 C18 . . 120.0 ?
C20 C19 H19 . . 120.0 ?
C18 C19 H19 . . 120.0 ?
C21 C20 C19 . . 120.0 ?
C21 C20 H20 . . 120.0 ?
C19 C20 H20 . . 120.0 ?
C20 C21 C16 . . 120.0 ?
C20 C21 H21 . . 120.0 ?
C16 C21 H21 . . 120.0 ?
N7 C22 N8 . . 128.6(12) ?
N7 C22 N11 . . 114.9(11) ?
N8 C22 N11 . . 116.2(12) ?
N9 C23 N8 . . 128.5(11) ?
N9 C23 N12 . . 115.1(11) ?
N8 C23 N12 . . 115.6(12) ?
N10 C24 N7 . . 117.9(11) ?
N10 C24 N9 . . 116.9(11) ?
N7 C24 N9 . . 124.7(13) ?
C26 C25 C30 . . 120.0 ?
C26 C25 N10 . . 118.8(9) ?
C30 C25 N10 . . 121.2(9) ?
C27 C26 C25 . . 120.0 ?
C27 C26 H26 . . 120.0 ?
C25 C26 H26 . . 120.0 ?
C28 C27 C26 . . 120.0 ?
C28 C27 H27 . . 120.0 ?
C26 C27 H27 . . 120.0 ?
C27 C28 C29 . . 120.0 ?
C27 C28 H28 . . 120.0 ?
C29 C28 H28 . . 120.0 ?
C30 C29 C28 . . 120.0 ?
C30 C29 H29 . . 120.0 ?
C28 C29 H29 . . 120.0 ?
C29 C30 C25 . . 120.0 ?
C29 C30 H30 . . 120.0 ?
C25 C30 H30 . . 120.0 ?
C32 C31 C36 . . 120.0 ?
C32 C31 N11 . . 117.4(6) ?
C36 C31 N11 . . 122.6(6) ?
C31 C32 C33 . . 120.0 ?
C31 C32 H32 . . 120.0 ?
C33 C32 H32 . . 120.0 ?
C34 C33 C32 . . 120.0 ?
C34 C33 H33 . . 120.0 ?
C32 C33 H33 . . 120.0 ?
C33 C34 C35 . . 120.0 ?
C33 C34 H34 . . 120.0 ?
C35 C34 H34 . . 120.0 ?
C36 C35 C34 . . 120.0 ?
C36 C35 H35 . . 120.0 ?
C34 C35 H35 . . 120.0 ?
C35 C36 C31 . . 120.0 ?
C35 C36 H36 . . 120.0 ?
C31 C36 H36 . . 120.0 ?
C38 C37 C42 . . 120.0 ?
C38 C37 N12 . . 122.0(6) ?
C42 C37 N12 . . 118.0(6) ?
C39 C38 C37 . . 120.0 ?
C39 C38 H38 . . 120.0 ?
C37 C38 H38 . . 120.0 ?
C38 C39 C40 . . 120.0 ?
C38 C39 H39 . . 120.0 ?
C40 C39 H39 . . 120.0 ?
C41 C40 C39 . . 120.0 ?
C41 C40 H40 . . 120.0 ?
C39 C40 H40 . . 120.0 ?
C40 C41 C42 . . 120.0 ?
C40 C41 H41 . . 120.0 ?
C42 C41 H41 . . 120.0 ?
C41 C42 C37 . . 120.0 ?
C41 C42 H42 . . 120.0 ?
C37 C42 H42 . . 120.0 ?
N14 C43 N17 . . 118.4(14) ?
N14 C43 N13 . . 123.1(13) ?
N17 C43 N13 . . 118.3(12) ?
N14 C44 N18 . . 120.7(15) ?
N14 C44 N15 . . 126.2(12) ?
N18 C44 N15 . . 112.8(13) ?
N13 C45 N15 . . 125.7(15) ?
N13 C45 N16 . . 115.8(12) ?
N15 C45 N16 . . 118.4(13) ?
C47 C46 C51 . . 120.0 ?
C47 C46 N16 . . 121.2(9) ?
C51 C46 N16 . . 118.8(9) ?
C46 C47 C48 . . 120.0 ?
C46 C47 H47 . . 120.0 ?
C48 C47 H47 . . 120.0 ?
C49 C48 C47 . . 120.0 ?
C49 C48 H48 . . 120.0 ?
C47 C48 H48 . . 120.0 ?
C48 C49 C50 . . 120.0 ?
C48 C49 H49 . . 120.0 ?
C50 C49 H49 . . 120.0 ?
C49 C50 C51 . . 120.0 ?
C49 C50 H50 . . 120.0 ?
C51 C50 H50 . . 120.0 ?
C50 C51 C46 . . 120.0 ?
C50 C51 H51 . . 120.0 ?
C46 C51 H51 . . 120.0 ?
N17 C52 C53 . . 122.8(8) ?
N17 C52 C57 . . 117.0(8) ?
C53 C52 C57 . . 120.0 ?
C54 C53 C52 . . 120.0 ?
C54 C53 H53 . . 120.0 ?
C52 C53 H53 . . 120.0 ?
C53 C54 C55 . . 120.0 ?
C53 C54 H54 . . 120.0 ?
C55 C54 H54 . . 120.0 ?
C56 C55 C54 . . 120.0 ?
C56 C55 H55 . . 120.0 ?
C54 C55 H55 . . 120.0 ?
C57 C56 C55 . . 120.0 ?
C57 C56 H56 . . 120.0 ?
C55 C56 H56 . . 120.0 ?
C56 C57 C52 . . 120.0 ?
C56 C57 H57 . . 120.0 ?
C52 C57 H57 . . 120.0 ?
C59 C58 C63 . . 120.0 ?
C59 C58 N18 . . 115.9(8) ?
C63 C58 N18 . . 123.7(8) ?
C58 C59 C60 . . 120.0 ?
C58 C59 H59 . . 120.0 ?
C60 C59 H59 . . 120.0 ?
C59 C60 C61 . . 120.0 ?
C59 C60 H60 . . 120.0 ?
C61 C60 H60 . . 120.0 ?
C62 C61 C60 . . 120.0 ?
C62 C61 H61 . . 120.0 ?
C60 C61 H61 . . 120.0 ?
C61 C62 C63 . . 120.0 ?
C61 C62 H62 . . 120.0 ?
C63 C62 H62 . . 120.0 ?
C62 C63 C58 . . 120.0 ?
C62 C63 H63 . . 120.0 ?
C58 C63 H63 . . 120.0 ?
N23 C64 N19 . . 117.8(11) ?
N23 C64 N20 . . 122.7(13) ?
N19 C64 N20 . . 119.4(11) ?
N20 C65 N24 . . 123.4(13) ?
N20 C65 N21 . . 123.4(11) ?
N24 C65 N21 . . 113.1(11) ?
N22 C66 N19 . . 117.4(12) ?
N22 C66 N21 . . 117.8(12) ?
N19 C66 N21 . . 124.8(13) ?
N22 C67 C68 . . 114.3(9) ?
N22 C67 C72 . . 125.5(9) ?
C68 C67 C72 . . 120.0 ?
C67 C68 C69 . . 120.0 ?
C67 C68 H68 . . 120.0 ?
C69 C68 H68 . . 120.0 ?
C68 C69 C70 . . 120.0 ?
C68 C69 H69 . . 120.0 ?
C70 C69 H69 . . 120.0 ?
C71 C70 C69 . . 120.0 ?
C71 C70 H70 . . 120.0 ?
C69 C70 H70 . . 120.0 ?
C72 C71 C70 . . 120.0 ?
C72 C71 H71 . . 120.0 ?
C70 C71 H71 . . 120.0 ?
C71 C72 C67 . . 120.0 ?
C71 C72 H72 . . 120.0 ?
C67 C72 H72 . . 120.0 ?
N23 C73 C74 . . 116.4(7) ?
N23 C73 C78 . . 123.6(7) ?
C74 C73 C78 . . 120.0 ?
C73 C74 C75 . . 120.0 ?
C73 C74 H74 . . 120.0 ?
C75 C74 H74 . . 120.0 ?
C76 C75 C74 . . 120.0 ?
C76 C75 H75 . . 120.0 ?
C74 C75 H75 . . 120.0 ?
C75 C76 C77 . . 120.0 ?
C75 C76 H76 . . 120.0 ?
C77 C76 H76 . . 120.0 ?
C78 C77 C76 . . 120.0 ?
C78 C77 H77 . . 120.0 ?
C76 C77 H77 . . 120.0 ?
C77 C78 C73 . . 120.0 ?
C77 C78 H78 . . 120.0 ?
C73 C78 H78 . . 120.0 ?
N24 C79 C80 . . 120.1(7) ?
N24 C79 C84 . . 119.9(7) ?
C80 C79 C84 . . 120.0 ?
C81 C80 C79 . . 120.0 ?
C81 C80 H80 . . 120.0 ?
C79 C80 H80 . . 120.0 ?
C80 C81 C82 . . 120.0 ?
C80 C81 H81 . . 120.0 ?
C82 C81 H81 . . 120.0 ?
C83 C82 C81 . . 120.0 ?
C83 C82 H82 . . 120.0 ?
C81 C82 H82 . . 120.0 ?
C82 C83 C84 . . 120.0 ?
C82 C83 H83 . . 120.0 ?
C84 C83 H83 . . 120.0 ?
C83 C84 C79 . . 120.0 ?
C83 C84 H84 . . 120.0 ?
C79 C84 H84 . . 120.0 ?
N29 C85 N26 . . 121.8(13) ?
N29 C85 N25 . . 115.4(11) ?
N26 C85 N25 . . 122.8(12) ?
N26 C86 N27 . . 127.7(11) ?
N26 C86 N30 . . 117.6(13) ?
N27 C86 N30 . . 114.6(11) ?
N25 C87 N27 . . 131.0(13) ?
N25 C87 N28 . . 115.5(11) ?
N27 C87 N28 . . 113.5(12) ?
C89 C88 C93 . . 120.0 ?
C89 C88 N28 . . 121.9(9) ?
C93 C88 N28 . . 118.1(9) ?
C90 C89 C88 . . 120.0 ?
C90 C89 H89 . . 120.0 ?
C88 C89 H89 . . 120.0 ?
C91 C90 C89 . . 120.0 ?
C91 C90 H90 . . 120.0 ?
C89 C90 H90 . . 120.0 ?
C92 C91 C90 . . 120.0 ?
C92 C91 H91 . . 120.0 ?
C90 C91 H91 . . 120.0 ?
C91 C92 C93 . . 120.0 ?
C91 C92 H92 . . 120.0 ?
C93 C92 H92 . . 120.0 ?
C92 C93 C88 . . 120.0 ?
C92 C93 H93 . . 120.0 ?
C88 C93 H93 . . 120.0 ?
C95 C94 C99 . . 120.0 ?
C95 C94 N29 . . 116.4(7) ?
C99 C94 N29 . . 123.5(7) ?
C94 C95 C96 . . 120.0 ?
C94 C95 H95 . . 120.0 ?
C96 C95 H95 . . 120.0 ?
C95 C96 C97 . . 120.0 ?
C95 C96 H96 . . 120.0 ?
C97 C96 H96 . . 120.0 ?
C98 C97 C96 . . 120.0 ?
C98 C97 H97 . . 120.0 ?
C96 C97 H97 . . 120.0 ?
C99 C98 C97 . . 120.0 ?
C99 C98 H98 . . 120.0 ?
C97 C98 H98 . . 120.0 ?
C98 C99 C94 . . 120.0 ?
C98 C99 H99 . . 120.0 ?
C94 C99 H99 . . 120.0 ?
C101 C100 C105 . . 120.0 ?
C101 C100 N30 . . 122.9(7) ?
C105 C100 N30 . . 117.1(7) ?
C100 C101 C102 . . 120.0 ?
C100 C101 H101 . . 120.0 ?
C102 C101 H101 . . 120.0 ?
C103 C102 C101 . . 120.0 ?
C103 C102 H102 . . 120.0 ?
C101 C102 H102 . . 120.0 ?
C102 C103 C104 . . 120.0 ?
C102 C103 H103 . . 120.0 ?
C104 C103 H103 . . 120.0 ?
C105 C104 C103 . . 120.0 ?
C105 C104 H104 . . 120.0 ?
C103 C104 H104 . . 120.0 ?
C104 C105 C100 . . 120.0 ?
C104 C105 H105 . . 120.0 ?
C100 C105 H105 . . 120.0 ?
N33 C106 N32 . . 127.5(13) ?
N33 C106 N36 . . 114.4(13) ?
N32 C106 N36 . . 117.9(15) ?
N34 C107 N33 . . 121.2(14) ?
N34 C107 N31 . . 118.4(14) ?
N33 C107 N31 . . 120.2(15) ?
N31 C108 N35 . . 119.5(14) ?
N31 C108 N32 . . 123.9(14) ?
N35 C108 N32 . . 116.6(16) ?
N35 C109 C110 . . 120.5(10) ?
N35 C109 C114 . . 119.5(9) ?
C110 C109 C114 . . 120.0 ?
C109 C110 C111 . . 120.0 ?
C109 C110 H110 . . 120.0 ?
C111 C110 H110 . . 120.0 ?
C112 C111 C110 . . 120.0 ?
C112 C111 H111 . . 120.0 ?
C110 C111 H111 . . 120.0 ?
C111 C112 C113 . . 120.0 ?
C111 C112 H112 . . 120.0 ?
C113 C112 H112 . . 120.0 ?
C114 C113 C112 . . 120.0 ?
C114 C113 H113 . . 120.0 ?
C112 C113 H113 . . 120.0 ?
C113 C114 C109 . . 120.0 ?
C113 C114 H114 . . 120.0 ?
C109 C114 H114 . . 120.0 ?
N36 C115 C116 . . 124.5(10) ?
N36 C115 C120 . . 115.4(10) ?
C116 C115 C120 . . 120.0 ?
C117 C116 C115 . . 120.0 ?
C117 C116 H116 . . 120.0 ?
C115 C116 H116 . . 120.0 ?
C116 C117 C118 . . 120.0 ?
C116 C117 H117 . . 120.0 ?
C118 C117 H117 . . 120.0 ?
C117 C118 C119 . . 120.0 ?
C117 C118 H118 . . 120.0 ?
C119 C118 H118 . . 120.0 ?
C120 C119 C118 . . 120.0 ?
C120 C119 H119 . . 120.0 ?
C118 C119 H119 . . 120.0 ?
C119 C120 C115 . . 120.0 ?
C119 C120 H120 . . 120.0 ?
C115 C120 H120 . . 120.0 ?
N34 C121 C122 . . 117.7(9) ?
N34 C121 C126 . . 122.3(9) ?
C122 C121 C126 . . 120.0 ?
C123 C122 C121 . . 120.0 ?
C123 C122 H122 . . 120.0 ?
C121 C122 H122 . . 120.0 ?
C122 C123 C124 . . 120.0 ?
C122 C123 H123 . . 120.0 ?
C124 C123 H123 . . 120.0 ?
C123 C124 C125 . . 120.0 ?
C123 C124 H124 . . 120.0 ?
C125 C124 H124 . . 120.0 ?
C126 C125 C124 . . 120.0 ?
C126 C125 H125 . . 120.0 ?
C124 C125 H125 . . 120.0 ?
C125 C126 C121 . . 120.0 ?
C125 C126 H126 . . 120.0 ?
C121 C126 H126 . . 120.0 ?
N39 C127 N42 . . 117.5(14) ?
N39 C127 N38 . . 128.2(13) ?
N42 C127 N38 . . 114.3(15) ?
N38 C128 N37 . . 131.0(14) ?
N38 C128 N41 . . 112.0(15) ?
N37 C128 N41 . . 116.7(12) ?
N37 C129 N40 . . 118.1(13) ?
N37 C129 N39 . . 127.0(16) ?
N40 C129 N39 . . 114.9(14) ?
C131 C130 C135 . . 120.0 ?
C131 C130 N40 . . 110.1(10) ?
C135 C130 N40 . . 129.6(10) ?
C130 C131 C132 . . 120.0 ?
C130 C131 H131 . . 120.0 ?
C132 C131 H131 . . 120.0 ?
C133 C132 C131 . . 120.0 ?
C133 C132 H132 . . 120.0 ?
C131 C132 H132 . . 120.0 ?
C132 C133 C134 . . 120.0 ?
C132 C133 H133 . . 120.0 ?
C134 C133 H133 . . 120.0 ?
C135 C134 C133 . . 120.0 ?
C135 C134 H134 . . 120.0 ?
C133 C134 H134 . . 120.0 ?
C134 C135 C130 . . 120.0 ?
C134 C135 H135 . . 120.0 ?
C130 C135 H135 . . 120.0 ?
C137 C136 C141 . . 120.0 ?
C137 C136 N42 . . 123.0(8) ?
C141 C136 N42 . . 117.0(8) ?
C138 C137 C136 . . 120.0 ?
C138 C137 H137 . . 120.0 ?
C136 C137 H137 . . 120.0 ?
C137 C138 C139 . . 120.0 ?
C137 C138 H138 . . 120.0 ?
C139 C138 H138 . . 120.0 ?
C140 C139 C138 . . 120.0 ?
C140 C139 H139 . . 120.0 ?
C138 C139 H139 . . 120.0 ?
C139 C140 C141 . . 120.0 ?
C139 C140 H140 . . 120.0 ?
C141 C140 H140 . . 120.0 ?
C140 C141 C136 . . 120.0 ?
C140 C141 H141 . . 120.0 ?
C136 C141 H141 . . 120.0 ?
C143 C142 C147 . . 120.0 ?
C143 C142 N41 . . 115.9(8) ?
C147 C142 N41 . . 124.0(8) ?
C144 C143 C142 . . 120.0 ?
C144 C143 H143 . . 120.0 ?
C142 C143 H143 . . 120.0 ?
C145 C144 C143 . . 120.0 ?
C145 C144 H144 . . 120.0 ?
C143 C144 H144 . . 120.0 ?
C144 C145 C146 . . 120.0 ?
C144 C145 H145 . . 120.0 ?
C146 C145 H145 . . 120.0 ?
C145 C146 C147 . . 120.0 ?
C145 C146 H146 . . 120.0 ?
C147 C146 H146 . . 120.0 ?
C146 C147 C142 . . 120.0 ?
C146 C147 H147 . . 120.0 ?
C142 C147 H147 . . 120.0 ?
N45 C148 N44 . . 131.1(13) ?
N45 C148 N48 . . 116.2(13) ?
N44 C148 N48 . . 112.6(14) ?
N43 C149 N47 . . 115.9(13) ?
N43 C149 N44 . . 127.3(13) ?
N47 C149 N44 . . 116.8(15) ?
N43 C150 N46 . . 113.5(13) ?
N43 C150 N45 . . 130.8(16) ?
N46 C150 N45 . . 115.6(13) ?
C152 C151 C156 . . 120.0 ?
C152 C151 N46 . . 115.3(10) ?
C156 C151 N46 . . 124.6(10) ?
C151 C152 C153 . . 120.0 ?
C151 C152 H152 . . 120.0 ?
C153 C152 H152 . . 120.0 ?
C152 C153 C154 . . 120.0 ?
C152 C153 H153 . . 120.0 ?
C154 C153 H153 . . 120.0 ?
C155 C154 C153 . . 120.0 ?
C155 C154 H154 . . 120.0 ?
C153 C154 H154 . . 120.0 ?
C154 C155 C156 . . 120.0 ?
C154 C155 H155 . . 120.0 ?
C156 C155 H155 . . 120.0 ?
C155 C156 C151 . . 120.0 ?
C155 C156 H156 . . 120.0 ?
C151 C156 H156 . . 120.0 ?
N48 C157 C158 . . 115.7(9) ?
N48 C157 C162 . . 124.2(9) ?
C158 C157 C162 . . 120.0 ?
C159 C158 C157 . . 120.0 ?
C159 C158 H158 . . 120.0 ?
C157 C158 H158 . . 120.0 ?
C160 C159 C158 . . 120.0 ?
C160 C159 H159 . . 120.0 ?
C158 C159 H159 . . 120.0 ?
C159 C160 C161 . . 120.0 ?
C159 C160 H160 . . 120.0 ?
C161 C160 H160 . . 120.0 ?
C160 C161 C162 . . 120.0 ?
C160 C161 H161 . . 120.0 ?
C162 C161 H161 . . 120.0 ?
C161 C162 C157 . . 120.0 ?
C161 C162 H162 . . 120.0 ?
C157 C162 H162 . . 120.0 ?
C164 C163 C168 . . 120.0 ?
C164 C163 N47 . . 123.4(8) ?
C168 C163 N47 . . 116.6(8) ?
C165 C164 C163 . . 120.0 ?
C165 C164 H164 . . 120.0 ?
C163 C164 H164 . . 120.0 ?
C166 C165 C164 . . 120.0 ?
C166 C165 H165 . . 120.0 ?
C164 C165 H165 . . 120.0 ?
C167 C166 C165 . . 120.0 ?
C167 C166 H166 . . 120.0 ?
C165 C166 H166 . . 120.0 ?
C166 C167 C168 . . 120.0 ?
C166 C167 H167 . . 120.0 ?
C168 C167 H167 . . 120.0 ?
C167 C168 C163 . . 120.0 ?
C167 C168 H168 . . 120.0 ?
C163 C168 H168 . . 120.0 ?
C3 N1 C1 . . 110.8(12) ?
C1 N2 C2 . . 113.0(13) ?
C2 N3 C3 . . 110.6(12) ?
C4 N4 C3 . . 130.5(11) ?
C4 N4 H4 . . 114.8 ?
C3 N4 H4 . . 114.8 ?
C1 N5 C10 . . 128.6(11) ?
C1 N5 H5A . . 115.7 ?
C10 N5 H5A . . 115.7 ?
C2 N6 C16 . . 126.6(12) ?
C2 N6 H6A . . 116.7 ?
C16 N6 H6A . . 116.7 ?
C22 N7 C24 . . 114.4(11) ?
C23 N8 C22 . . 110.7(11) ?
C23 N9 C24 . . 112.2(11) ?
C24 N10 C25 . . 126.8(10) ?
C24 N10 H10 . . 116.6 ?
C25 N10 H10 . . 116.6 ?
C22 N11 C31 . . 131.8(10) ?
C22 N11 H11A . . 114.1 ?
C31 N11 H11A . . 114.1 ?
C23 N12 C37 . . 128.7(10) ?
C23 N12 H12A . . 115.6 ?
C37 N12 H12A . . 115.6 ?
C45 N13 C43 . . 115.6(12) ?
C44 N14 C43 . . 115.7(13) ?
C44 N15 C45 . . 113.4(12) ?
C45 N16 C46 . . 130.0(11) ?
C45 N16 H16 . . 115.0 ?
C46 N16 H16 . . 115.0 ?
C52 N17 C43 . . 131.5(11) ?
C52 N17 H17A . . 114.2 ?
C43 N17 H17A . . 114.2 ?
C44 N18 C58 . . 125.4(11) ?
C44 N18 H18A . . 117.3 ?
C58 N18 H18A . . 117.3 ?
C66 N19 C64 . . 118.5(11) ?
C65 N20 C64 . . 119.7(12) ?
C65 N21 C66 . . 113.9(11) ?
C66 N22 C67 . . 123.7(10) ?
C66 N22 H22 . . 118.1 ?
C67 N22 H22 . . 118.1 ?
C64 N23 C73 . . 129.9(11) ?
C64 N23 H23 . . 115.0 ?
C73 N23 H23 . . 115.0 ?
C65 N24 C79 . . 126.5(10) ?
C65 N24 H24 . . 116.8 ?
C79 N24 H24 . . 116.8 ?
C87 N25 C85 . . 113.0(10) ?
C86 N26 C85 . . 115.6(12) ?
C87 N27 C86 . . 109.7(11) ?
C87 N28 C88 . . 124.3(10) ?
C87 N28 H28A . . 117.8 ?
C88 N28 H28A . . 117.9 ?
C85 N29 C94 . . 131.2(10) ?
C85 N29 H29A . . 114.4 ?
C94 N29 H29A . . 114.4 ?
C86 N30 C100 . . 127.3(10) ?
C86 N30 H30A . . 116.3 ?
C100 N30 H30A . . 116.3 ?
C108 N31 C107 . . 118.9(13) ?
C106 N32 C108 . . 112.9(14) ?
C106 N33 C107 . . 116.5(13) ?
C107 N34 C121 . . 133.7(12) ?
C107 N34 H34A . . 113.2 ?
C121 N34 H34A . . 113.2 ?
C108 N35 C109 . . 132.5(13) ?
C108 N35 H35A . . 113.7 ?
C109 N35 H35A . . 113.7 ?
C106 N36 C115 . . 126.3(13) ?
C106 N36 H36A . . 116.8 ?
C115 N36 H36A . . 116.8 ?
C129 N37 C128 . . 111.9(13) ?
C128 N38 C127 . . 107.5(13) ?
C127 N39 C129 . . 114.0(14) ?
C129 N40 C130 . . 128.1(11) ?
C129 N40 H40A . . 116.0 ?
C130 N40 H40A . . 116.0 ?
C142 N41 C128 . . 133.5(11) ?
C142 N41 H41A . . 113.2 ?
C128 N41 H41A . . 113.2 ?
C127 N42 C136 . . 129.0(12) ?
C127 N42 H42A . . 115.5 ?
C136 N42 H42A . . 115.5 ?
C149 N43 C150 . . 111.2(13) ?
C148 N44 C149 . . 110.0(13) ?
C148 N45 C150 . . 109.4(12) ?
C150 N46 C151 . . 128.5(11) ?
C150 N46 H46 . . 115.8 ?
C151 N46 H46 . . 115.8 ?
C149 N47 C163 . . 130.1(12) ?
C149 N47 H47A . . 115.0 ?
C163 N47 H47A . . 115.0 ?
C157 N48 C148 . . 130.1(11) ?
C157 N48 H48A . . 115.0 ?
C148 N48 H48A . . 115.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N2 . 1.320(15) ?
C1 N1 . 1.345(16) ?
C1 N5 . 1.391(15) ?
C2 N2 . 1.318(16) ?
C2 N3 . 1.333(16) ?
C2 N6 . 1.388(15) ?
C3 N3 . 1.351(15) ?
C3 N1 . 1.326(15) ?
C3 N4 . 1.400(16) ?
C4 C5 . 1.39 ?
C4 C9 . 1.39 ?
C4 N4 . 1.393(12) ?
C5 C6 . 1.39 ?
C5 H5 . 0.95 ?
C6 C7 . 1.39 ?
C6 H6 . 0.95 ?
C7 C8 . 1.39 ?
C7 H7 . 0.95 ?
C8 C9 . 1.39 ?
C8 H8 . 0.95 ?
C9 H9 . 0.95 ?
C10 C11 . 1.39 ?
C10 C15 . 1.39 ?
C10 N5 . 1.388(12) ?
C11 C12 . 1.39 ?
C11 H11 . 0.95 ?
C12 C13 . 1.39 ?
C12 H12 . 0.95 ?
C13 C14 . 1.39 ?
C13 H13 . 0.95 ?
C14 C15 . 1.39 ?
C14 H14 . 0.95 ?
C15 H15 . 0.95 ?
C16 C17 . 1.39 ?
C16 C21 . 1.39 ?
C16 N6 . 1.418(13) ?
C17 C18 . 1.39 ?
C17 H17 . 0.95 ?
C18 C19 . 1.39 ?
C18 H18 . 0.95 ?
C19 C20 . 1.39 ?
C19 H19 . 0.95 ?
C20 C21 . 1.39 ?
C20 H20 . 0.95 ?
C21 H21 . 0.95 ?
C22 N7 . 1.254(15) ?
C22 N8 . 1.357(14) ?
C22 N11 . 1.381(14) ?
C23 N9 . 1.296(15) ?
C23 N8 . 1.345(14) ?
C23 N12 . 1.400(14) ?
C24 N10 . 1.331(15) ?
C24 N7 . 1.358(14) ?
C24 N9 . 1.364(14) ?
C25 C26 . 1.39 ?
C25 C30 . 1.39 ?
C25 N10 . 1.412(11) ?
C26 C27 . 1.39 ?
C26 H26 . 0.95 ?
C27 C28 . 1.39 ?
C27 H27 . 0.95 ?
C28 C29 . 1.39 ?
C28 H28 . 0.95 ?
C29 C30 . 1.39 ?
C29 H29 . 0.95 ?
C30 H30 . 0.95 ?
C31 C32 . 1.39 ?
C31 C36 . 1.39 ?
C31 N11 . 1.399(11) ?
C32 C33 . 1.39 ?
C32 H32 . 0.95 ?
C33 C34 . 1.39 ?
C33 H33 . 0.95 ?
C34 C35 . 1.39 ?
C34 H34 . 0.95 ?
C35 C36 . 1.39 ?
C35 H35 . 0.95 ?
C36 H36 . 0.95 ?
C37 C38 . 1.39 ?
C37 C42 . 1.39 ?
C37 N12 . 1.401(11) ?
C38 C39 . 1.39 ?
C38 H38 . 0.95 ?
C39 C40 . 1.39 ?
C39 H39 . 0.95 ?
C40 C41 . 1.39 ?
C40 H40 . 0.95 ?
C41 C42 . 1.39 ?
C41 H41 . 0.95 ?
C42 H42 . 0.95 ?
C43 N14 . 1.355(15) ?
C43 N17 . 1.361(15) ?
C43 N13 . 1.371(16) ?
C44 N14 . 1.331(16) ?
C44 N18 . 1.350(14) ?
C44 N15 . 1.366(16) ?
C45 N13 . 1.344(15) ?
C45 N15 . 1.347(15) ?
C45 N16 . 1.353(16) ?
C46 C47 . 1.39 ?
C46 C51 . 1.39 ?
C46 N16 . 1.461(12) ?
C47 C48 . 1.39 ?
C47 H47 . 0.95 ?
C48 C49 . 1.39 ?
C48 H48 . 0.95 ?
C49 C50 . 1.39 ?
C49 H49 . 0.95 ?
C50 C51 . 1.39 ?
C50 H50 . 0.95 ?
C51 H51 . 0.95 ?
C52 N17 . 1.361(12) ?
C52 C53 . 1.39 ?
C52 C57 . 1.39 ?
C53 C54 . 1.39 ?
C53 H53 . 0.95 ?
C54 C55 . 1.39 ?
C54 H54 . 0.95 ?
C55 C56 . 1.39 ?
C55 H55 . 0.95 ?
C56 C57 . 1.39 ?
C56 H56 . 0.95 ?
C57 H57 . 0.95 ?
C58 C59 . 1.39 ?
C58 C63 . 1.39 ?
C58 N18 . 1.428(12) ?
C59 C60 . 1.39 ?
C59 H59 . 0.95 ?
C60 C61 . 1.39 ?
C60 H60 . 0.95 ?
C61 C62 . 1.39 ?
C61 H61 . 0.95 ?
C62 C63 . 1.39 ?
C62 H62 . 0.95 ?
C63 H63 . 0.95 ?
C64 N23 . 1.311(14) ?
C64 N19 . 1.338(15) ?
C64 N20 . 1.373(14) ?
C65 N20 . 1.285(14) ?
C65 N24 . 1.340(13) ?
C65 N21 . 1.377(15) ?
C66 N22 . 1.301(15) ?
C66 N19 . 1.312(14) ?
C66 N21 . 1.356(14) ?
C67 N22 . 1.382(11) ?
C67 C68 . 1.39 ?
C67 C72 . 1.39 ?
C68 C69 . 1.39 ?
C68 H68 . 0.95 ?
C69 C70 . 1.39 ?
C69 H69 . 0.95 ?
C70 C71 . 1.39 ?
C70 H70 . 0.95 ?
C71 C72 . 1.39 ?
C71 H71 . 0.95 ?
C72 H72 . 0.95 ?
C73 N23 . 1.364(12) ?
C73 C74 . 1.39 ?
C73 C78 . 1.39 ?
C74 C75 . 1.39 ?
C74 H74 . 0.95 ?
C75 C76 . 1.39 ?
C75 H75 . 0.95 ?
C76 C77 . 1.39 ?
C76 H76 . 0.95 ?
C77 C78 . 1.39 ?
C77 H77 . 0.95 ?
C78 H78 . 0.95 ?
C79 N24 . 1.382(10) ?
C79 C80 . 1.39 ?
C79 C84 . 1.39 ?
C80 C81 . 1.39 ?
C80 H80 . 0.95 ?
C81 C82 . 1.39 ?
C81 H81 . 0.95 ?
C82 C83 . 1.39 ?
C82 H82 . 0.95 ?
C83 C84 . 1.39 ?
C83 H83 . 0.95 ?
C84 H84 . 0.95 ?
C85 N29 . 1.319(14) ?
C85 N26 . 1.352(14) ?
C85 N25 . 1.371(15) ?
C86 N26 . 1.321(14) ?
C86 N27 . 1.348(15) ?
C86 N30 . 1.377(13) ?
C87 N25 . 1.307(15) ?
C87 N27 . 1.338(13) ?
C87 N28 . 1.403(16) ?
C88 C89 . 1.39 ?
C88 C93 . 1.39 ?
C88 N28 . 1.451(12) ?
C89 C90 . 1.39 ?
C89 H89 . 0.95 ?
C90 C91 . 1.39 ?
C90 H90 . 0.95 ?
C91 C92 . 1.39 ?
C91 H91 . 0.95 ?
C92 C93 . 1.39 ?
C92 H92 . 0.95 ?
C93 H93 . 0.95 ?
C94 C95 . 1.39 ?
C94 C99 . 1.39 ?
C94 N29 . 1.416(11) ?
C95 C96 . 1.39 ?
C95 H95 . 0.95 ?
C96 C97 . 1.39 ?
C96 H96 . 0.95 ?
C97 C98 . 1.39 ?
C97 H97 . 0.95 ?
C98 C99 . 1.39 ?
C98 H98 . 0.95 ?
C99 H99 . 0.95 ?
C100 C101 . 1.39 ?
C100 C105 . 1.39 ?
C100 N30 . 1.412(11) ?
C101 C102 . 1.39 ?
C101 H101 . 0.95 ?
C102 C103 . 1.39 ?
C102 H102 . 0.95 ?
C103 C104 . 1.39 ?
C103 H103 . 0.95 ?
C104 C105 . 1.39 ?
C104 H104 . 0.95 ?
C105 H105 . 0.95 ?
C106 N33 . 1.323(17) ?
C106 N32 . 1.349(16) ?
C106 N36 . 1.373(15) ?
C107 N34 . 1.265(16) ?
C107 N33 . 1.371(16) ?
C107 N31 . 1.367(16) ?
C108 N31 . 1.329(17) ?
C108 N35 . 1.338(16) ?
C108 N32 . 1.379(16) ?
C109 N35 . 1.359(13) ?
C109 C110 . 1.39 ?
C109 C114 . 1.39 ?
C110 C111 . 1.39 ?
C110 H110 . 0.95 ?
C111 C112 . 1.39 ?
C111 H111 . 0.95 ?
C112 C113 . 1.39 ?
C112 H112 . 0.95 ?
C113 C114 . 1.39 ?
C113 H113 . 0.95 ?
C114 H114 . 0.95 ?
C115 N36 . 1.389(13) ?
C115 C116 . 1.39 ?
C115 C120 . 1.39 ?
C116 C117 . 1.39 ?
C116 H116 . 0.95 ?
C117 C118 . 1.39 ?
C117 H117 . 0.95 ?
C118 C119 . 1.39 ?
C118 H118 . 0.95 ?
C119 C120 . 1.39 ?
C119 H119 . 0.95 ?
C120 H120 . 0.95 ?
C121 N34 . 1.368(13) ?
C121 C122 . 1.39 ?
C121 C126 . 1.39 ?
C122 C123 . 1.39 ?
C122 H122 . 0.95 ?
C123 C124 . 1.39 ?
C123 H123 . 0.95 ?
C124 C125 . 1.39 ?
C124 H124 . 0.95 ?
C125 C126 . 1.39 ?
C125 H125 . 0.95 ?
C126 H126 . 0.95 ?
C127 N39 . 1.292(18) ?
C127 N42 . 1.372(15) ?
C127 N38 . 1.404(17) ?
C128 N38 . 1.356(15) ?
C128 N37 . 1.334(17) ?
C128 N41 . 1.439(16) ?
C129 N37 . 1.306(16) ?
C129 N40 . 1.354(17) ?
C129 N39 . 1.359(15) ?
C130 C131 . 1.39 ?
C130 C135 . 1.39 ?
C130 N40 . 1.437(13) ?
C131 C132 . 1.39 ?
C131 H131 . 0.95 ?
C132 C133 . 1.39 ?
C132 H132 . 0.95 ?
C133 C134 . 1.39 ?
C133 H133 . 0.95 ?
C134 C135 . 1.39 ?
C134 H134 . 0.95 ?
C135 H135 . 0.95 ?
C136 C137 . 1.39 ?
C136 C141 . 1.39 ?
C136 N42 . 1.443(12) ?
C137 C138 . 1.39 ?
C137 H137 . 0.95 ?
C138 C139 . 1.39 ?
C138 H138 . 0.95 ?
C139 C140 . 1.39 ?
C139 H139 . 0.95 ?
C140 C141 . 1.39 ?
C140 H140 . 0.95 ?
C141 H141 . 0.95 ?
C142 C143 . 1.39 ?
C142 C147 . 1.39 ?
C142 N41 . 1.397(14) ?
C143 C144 . 1.39 ?
C143 H143 . 0.95 ?
C144 C145 . 1.39 ?
C144 H144 . 0.95 ?
C145 C146 . 1.39 ?
C145 H145 . 0.95 ?
C146 C147 . 1.39 ?
C146 H146 . 0.95 ?
C147 H147 . 0.95 ?
C148 N45 . 1.303(17) ?
C148 N44 . 1.336(16) ?
C148 N48 . 1.416(15) ?
C149 N43 . 1.315(17) ?
C149 N47 . 1.347(15) ?
C149 N44 . 1.391(16) ?
C150 N43 . 1.324(15) ?
C150 N46 . 1.340(17) ?
C150 N45 . 1.343(15) ?
C151 C152 . 1.39 ?
C151 C156 . 1.39 ?
C151 N46 . 1.422(12) ?
C152 C153 . 1.39 ?
C152 H152 . 0.95 ?
C153 C154 . 1.39 ?
C153 H153 . 0.95 ?
C154 C155 . 1.39 ?
C154 H154 . 0.95 ?
C155 C156 . 1.39 ?
C155 H155 . 0.95 ?
C156 H156 . 0.95 ?
C157 N48 . 1.383(12) ?
C157 C158 . 1.39 ?
C157 C162 . 1.39 ?
C158 C159 . 1.39 ?
C158 H158 . 0.95 ?
C159 C160 . 1.39 ?
C159 H159 . 0.95 ?
C160 C161 . 1.39 ?
C160 H160 . 0.95 ?
C161 C162 . 1.39 ?
C161 H161 . 0.95 ?
C162 H162 . 0.95 ?
C163 C164 . 1.39 ?
C163 C168 . 1.39 ?
C163 N47 . 1.413(13) ?
C164 C165 . 1.39 ?
C164 H164 . 0.95 ?
C165 C166 . 1.39 ?
C165 H165 . 0.95 ?
C166 C167 . 1.39 ?
C166 H166 . 0.95 ?
C167 C168 . 1.39 ?
C167 H167 . 0.95 ?
C168 H168 . 0.95 ?
N4 H4 . 0.88 ?
N5 H5A . 0.88 ?
N6 H6A . 0.88 ?
N10 H10 . 0.88 ?
N11 H11A . 0.88 ?
N12 H12A . 0.88 ?
N16 H16 . 0.88 ?
N17 H17A . 0.88 ?
N18 H18A . 0.88 ?
N22 H22 . 0.88 ?
N23 H23 . 0.88 ?
N24 H24 . 0.88 ?
N28 H28A . 0.88 ?
N29 H29A . 0.88 ?
N30 H30A . 0.88 ?
N34 H34A . 0.88 ?
N35 H35A . 0.88 ?
N36 H36A . 0.88 ?
N40 H40A . 0.88 ?
N41 H41A . 0.88 ?
N42 H42A . 0.88 ?
N46 H46 . 0.88 ?
N47 H47A . 0.88 ?
N48 H48A . 0.88 ?
