#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:24:23 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301857 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/54/7115469.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_7115469
loop_
_publ_author_name
'Marc A. Little'
'Samantha Y. Chong'
'Marc Schmidtmann'
'Tom Hasell'
'Andrew I. Cooper'
_publ_section_title
;
 Guest control of structure in porous organic cages
;
_journal_name_full               Chem.Commun.
_journal_page_first              9465
_journal_paper_doi               10.1039/C4cc04158E
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C72 H84 N12'
_chemical_formula_sum            'C72 H84 N12'
_chemical_formula_weight         1117.51
_space_group_IT_number           143
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   25.1483(15)
_cell_length_b                   25.1483(15)
_cell_length_c                   11.0268(7)
_cell_measurement_reflns_used    8881
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      20.367
_cell_measurement_theta_min      2.456
_cell_volume                     6039.5(6)
_computing_cell_refinement       'Bruker AXS SAINT V7.68A'
_computing_data_collection       'CrystalClear-SM Expert 2.1 (Rigaku, 2011)'
_computing_data_reduction        'Bruker AXS SAINT V7.68A'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXD (Sheldrick, 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            36665
_diffrn_reflns_theta_full        20.92
_diffrn_reflns_theta_max         20.92
_diffrn_reflns_theta_min         0.93
_exptl_absorpt_coefficient_mu    0.055
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.4973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1 (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.427
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.156
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         7893
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1005P)²+1.7246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1683
_refine_ls_wR_factor_ref         0.1884
_reflns_number_gt                6054
_reflns_number_total             7893
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc04158e2.cif
_cod_data_source_block           Cage3_R_beta_300K
_cod_original_cell_volume        6039.4(6)
_cod_database_code               7115469
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
N1 N 0.4969(2) 0.2367(3) 1.3323(4) 0.0735(13) Uani 1 1 d .
N2 N 0.4248(2) 0.2035(3) 1.1118(5) 0.0795(15) Uani 1 1 d .
N3 N 0.5187(2) 0.1184(2) 0.6447(4) 0.0704(13) Uani 1 1 d .
N4 N 0.4992(2) 0.3582(2) 0.6219(5) 0.0685(13) Uani 1 1 d .
N5 N 0.3639(3) 0.5367(2) 1.0391(4) 0.0730(14) Uani 1 1 d .
N6 N 0.3662(3) 0.4818(3) 0.8111(5) 0.0810(15) Uani 1 1 d .
N7 N 0.5078(3) 0.6441(3) 0.3461(5) 0.0851(16) Uani 1 1 d .
N8 N 0.2234(3) 0.4526(2) 0.3184(5) 0.0802(15) Uani 1 1 d .
N9 N 0.1334(2) 0.1573(2) 0.5614(5) 0.0745(14) Uani 1 1 d .
N10 N 0.1991(3) 0.2166(2) 0.3414(6) 0.0840(15) Uani 1 1 d .
N11 N 0.2123(3) 0.0809(3) -0.1404(6) 0.0923(17) Uani 1 1 d .
N12 N 0.0496(3) 0.2102(3) -0.1242(5) 0.0893(16) Uani 1 1 d .
C1 C 0.6467(3) 0.3752(3) 1.3255(5) 0.0642(15) Uani 1 1 d .
H1 H 0.6335 0.4038 1.3263 0.077 Uiso 1 1 calc R
C2 C 0.6041(3) 0.3141(3) 1.3249(5) 0.0609(14) Uani 1 1 d .
C3 C 0.5385(3) 0.2928(3) 1.3239(5) 0.0662(15) Uani 1 1 d .
H3 H 0.5263 0.3220 1.3166 0.079 Uiso 1 1 calc R
C4 C 0.4323(3) 0.2216(3) 1.3268(5) 0.0746(17) Uani 1 1 d .
H4 H 0.4306 0.2587 1.3068 0.090 Uiso 1 1 calc R
C5 C 0.4000(3) 0.1741(3) 1.2293(5) 0.0784(18) Uani 1 1 d .
H5 H 0.4075 0.1397 1.2409 0.094 Uiso 1 1 calc R
C6 C 0.3314(3) 0.1506(4) 1.2272(7) 0.121(3) Uani 1 1 d .
H6A H 0.3118 0.1175 1.1688 0.145 Uiso 1 1 calc R
H6B H 0.3242 0.1834 1.2021 0.145 Uiso 1 1 calc R
C7 C 0.3029(4) 0.1272(5) 1.3537(10) 0.150(4) Uani 1 1 d .
H7A H 0.2596 0.1147 1.3519 0.180 Uiso 1 1 calc R
H7B H 0.3065 0.0919 1.3758 0.180 Uiso 1 1 calc R
C8 C 0.3347(4) 0.1764(6) 1.4443(8) 0.147(4) Uani 1 1 d .
H8A H 0.3166 0.1614 1.5235 0.177 Uiso 1 1 calc R
H8B H 0.3292 0.2109 1.4238 0.177 Uiso 1 1 calc R
C9 C 0.4034(3) 0.1981(4) 1.4497(6) 0.109(3) Uani 1 1 d .
H9A H 0.4231 0.2305 1.5095 0.131 Uiso 1 1 calc R
H9B H 0.4092 0.1642 1.4740 0.131 Uiso 1 1 calc R
C10 C 0.4458(3) 0.1805(3) 1.0396(7) 0.0803(18) Uani 1 1 d .
H10 H 0.4464 0.1452 1.0623 0.096 Uiso 1 1 calc R
C11 C 0.4699(3) 0.2077(3) 0.9191(5) 0.0703(16) Uani 1 1 d .
C12 C 0.4888(3) 0.1787(3) 0.8373(6) 0.0768(18) Uani 1 1 d .
H12 H 0.4874 0.1424 0.8601 0.092 Uiso 1 1 calc R
C13 C 0.5099(3) 0.2024(3) 0.7216(5) 0.0680(16) Uani 1 1 d .
C14 C 0.5121(3) 0.2568(3) 0.6913(5) 0.0696(16) Uani 1 1 d .
H14 H 0.5276 0.2744 0.6159 0.084 Uiso 1 1 calc R
C15 C 0.4919(3) 0.2860(3) 0.7703(5) 0.0701(16) Uani 1 1 d .
C16 C 0.4711(3) 0.2611(3) 0.8832(6) 0.0744(17) Uani 1 1 d .
H16 H 0.4576 0.2804 0.9367 0.089 Uiso 1 1 calc R
C17 C 0.5276(3) 0.1717(3) 0.6322(5) 0.0679(16) Uani 1 1 d .
H17 H 0.5465 0.1929 0.5615 0.082 Uiso 1 1 calc R
C18 C 0.5370(3) 0.0934(2) 0.5437(5) 0.0664(16) Uani 1 1 d .
H18 H 0.5530 0.1233 0.4774 0.080 Uiso 1 1 calc R
C19 C 0.4841(3) 0.0346(3) 0.4989(7) 0.093(2) Uani 1 1 d .
H19A H 0.4529 0.0427 0.4668 0.112 Uiso 1 1 calc R
H19B H 0.4663 0.0064 0.5664 0.112 Uiso 1 1 calc R
C20 C 0.4891(3) 0.3407(3) 0.7294(6) 0.0714(17) Uani 1 1 d .
H20 H 0.4796 0.3624 0.7852 0.086 Uiso 1 1 calc R
C21 C 0.4943(3) 0.4121(3) 0.5905(5) 0.0639(15) Uani 1 1 d .
H21 H 0.4820 0.4265 0.6620 0.077 Uiso 1 1 calc R
C22 C 0.4453(3) 0.3927(3) 0.4913(6) 0.0840(19) Uani 1 1 d .
H22A H 0.4559 0.3753 0.4233 0.101 Uiso 1 1 calc R
H22B H 0.4059 0.3615 0.5227 0.101 Uiso 1 1 calc R
C23 C 0.4408(4) 0.4478(4) 0.4488(7) 0.097(2) Uani 1 1 d .
H23A H 0.4099 0.4350 0.3858 0.116 Uiso 1 1 calc R
H23B H 0.4283 0.4639 0.5160 0.116 Uiso 1 1 calc R
C24 C 0.5016(4) 0.4972(4) 0.4004(7) 0.101(2) Uani 1 1 d .
H24A H 0.4984 0.5325 0.3759 0.121 Uiso 1 1 calc R
H24B H 0.5131 0.4821 0.3299 0.121 Uiso 1 1 calc R
C25 C 0.2083(3) 0.0934(3) -0.0331(8) 0.091(2) Uani 1 1 d .
H25 H 0.2279 0.0835 0.0268 0.109 Uiso 1 1 calc R
C26 C 0.1726(3) 0.1243(3) 0.0023(7) 0.0858(19) Uani 1 1 d .
C27 C 0.1333(3) 0.1287(3) -0.0793(6) 0.0860(19) Uani 1 1 d .
H27 H 0.1270 0.1100 -0.1549 0.103 Uiso 1 1 calc R
C28 C 0.1029(3) 0.1605(3) -0.0506(7) 0.0841(19) Uani 1 1 d .
C29 C 0.1100(3) 0.1843(3) 0.0650(7) 0.0881(19) Uani 1 1 d .
H29 H 0.0883 0.2037 0.0868 0.106 Uiso 1 1 calc R
C30 C 0.1487(3) 0.1800(3) 0.1500(6) 0.0839(19) Uani 1 1 d .
C31 C 0.1791(3) 0.1489(3) 0.1153(8) 0.092(2) Uani 1 1 d .
H31 H 0.2046 0.1447 0.1710 0.110 Uiso 1 1 calc R
C32 C 0.0131(3) 0.2179(3) -0.2177(6) 0.090(2) Uani 1 1 d .
H32 H 0.0088 0.1920 -0.2875 0.108 Uiso 1 1 calc R
C33 C -0.0501(4) 0.1973(3) -0.1638(7) 0.094(2) Uani 1 1 d .
H33 H -0.0453 0.2191 -0.0872 0.113 Uiso 1 1 calc R
C34 C -0.0894(4) 0.2114(4) -0.2521(9) 0.129(3) Uani 1 1 d .
H34A H -0.0990 0.1856 -0.3234 0.154 Uiso 1 1 calc R
H34B H -0.1278 0.2017 -0.2130 0.154 Uiso 1 1 calc R
C35 C -0.0562(6) 0.2776(5) -0.2896(11) 0.156(4) Uani 1 1 d .
H35A H -0.0813 0.2843 -0.3475 0.187 Uiso 1 1 calc R
H35B H -0.0506 0.3030 -0.2191 0.187 Uiso 1 1 calc R
C36 C 0.0049(6) 0.2968(5) -0.3452(10) 0.149(4) Uani 1 1 d .
H36A H 0.0254 0.3402 -0.3646 0.179 Uiso 1 1 calc R
H36B H -0.0006 0.2742 -0.4199 0.179 Uiso 1 1 calc R
C37 C 0.0442(4) 0.2844(4) -0.2576(8) 0.126(3) Uani 1 1 d .
H37A H 0.0829 0.2951 -0.2964 0.151 Uiso 1 1 calc R
H37B H 0.0530 0.3104 -0.1868 0.151 Uiso 1 1 calc R
C38 C 0.0663(3) 0.1712(3) -0.1399(6) 0.090(2) Uani 1 1 d .
H38 H 0.0549 0.1483 -0.2110 0.108 Uiso 1 1 calc R
C39 C 0.1570(4) 0.2094(3) 0.2663(7) 0.0850(19) Uani 1 1 d .
H39 H 0.1307 0.2239 0.2878 0.102 Uiso 1 1 calc R
C40 C 0.2040(3) 0.2486(3) 0.4527(6) 0.0758(17) Uani 1 1 d .
H40 H 0.1716 0.2594 0.4553 0.091 Uiso 1 1 calc R
C41 C 0.2669(3) 0.3075(3) 0.4564(7) 0.100(2) Uani 1 1 d .
H41A H 0.2693 0.3349 0.3921 0.120 Uiso 1 1 calc R
H41B H 0.2990 0.2974 0.4429 0.120 Uiso 1 1 calc R
C42 C 0.2773(4) 0.3401(4) 0.5798(10) 0.130(3) Uani 1 1 d .
H42A H 0.3175 0.3768 0.5804 0.156 Uiso 1 1 calc R
H42B H 0.2468 0.3526 0.5908 0.156 Uiso 1 1 calc R
C43 C 0.2730(4) 0.2990(5) 0.6827(8) 0.143(4) Uani 1 1 d .
H43A H 0.2792 0.3204 0.7592 0.171 Uiso 1 1 calc R
H43B H 0.3047 0.2880 0.6744 0.171 Uiso 1 1 calc R
C44 C 0.2102(4) 0.2414(4) 0.6816(7) 0.124(3) Uani 1 1 d .
H44A H 0.1790 0.2525 0.6966 0.149 Uiso 1 1 calc R
H44B H 0.2081 0.2144 0.7465 0.149 Uiso 1 1 calc R
C45 C 0.1968(3) 0.2073(3) 0.5614(6) 0.0765(18) Uani 1 1 d .
H45 H 0.2244 0.1906 0.5515 0.092 Uiso 1 1 calc R
C46 C 0.1226(3) 0.1027(3) 0.5548(6) 0.0741(17) Uani 1 1 d .
H46 H 0.1555 0.0957 0.5494 0.089 Uiso 1 1 calc R
C47 C 0.0602(3) 0.0501(3) 0.5554(5) 0.0628(15) Uani 1 1 d .
C48 C 0.0497(3) -0.0088(3) 0.5550(6) 0.0693(16) Uani 1 1 d .
H48 H 0.0831 -0.0151 0.5544 0.083 Uiso 1 1 calc R
C49 C 0.1521(4) 0.3666(4) 0.1902(8) 0.115(3) Uani 1 1 d .
H49A H 0.1752 0.3893 0.1194 0.139 Uiso 1 1 calc R
H49B H 0.1692 0.3417 0.2182 0.139 Uiso 1 1 calc R
C50 C 0.1590(3) 0.4121(3) 0.2905(6) 0.088(2) Uani 1 1 d .
H50 H 0.1376 0.3892 0.3636 0.105 Uiso 1 1 calc R
C51 C 0.2393(3) 0.4605(3) 0.4290(7) 0.0824(19) Uani 1 1 d .
H51 H 0.2097 0.4386 0.4876 0.099 Uiso 1 1 calc R
C52 C 0.3029(3) 0.5030(3) 0.4687(6) 0.0728(17) Uani 1 1 d .
C53 C 0.4065(3) 0.5798(3) 0.4205(5) 0.0661(16) Uani 1 1 d .
C54 C 0.3470(3) 0.5444(3) 0.3881(5) 0.0721(17) Uani 1 1 d .
H54 H 0.3351 0.5478 0.3100 0.087 Uiso 1 1 calc R
C55 C 0.4241(3) 0.5756(3) 0.5373(5) 0.0678(16) Uani 1 1 d .
H55 H 0.4650 0.5996 0.5600 0.081 Uiso 1 1 calc R
C56 C 0.3814(3) 0.5357(3) 0.6214(5) 0.0693(16) Uani 1 1 d .
C57 C 0.3205(3) 0.4994(3) 0.5855(6) 0.0737(17) Uani 1 1 d .
H57 H 0.2914 0.4726 0.6406 0.088 Uiso 1 1 calc R
C58 C 0.4512(3) 0.6191(3) 0.3304(6) 0.0742(17) Uani 1 1 d .
H58 H 0.4369 0.6260 0.2576 0.089 Uiso 1 1 calc R
C59 C 0.5499(3) 0.6804(3) 0.2481(6) 0.0864(19) Uani 1 1 d .
H59 H 0.5255 0.6790 0.1775 0.104 Uiso 1 1 calc R
C60 C 0.5900(4) 0.6540(4) 0.2124(9) 0.134(3) Uani 1 1 d .
H60A H 0.5645 0.6127 0.1812 0.161 Uiso 1 1 calc R
H60B H 0.6114 0.6515 0.2834 0.161 Uiso 1 1 calc R
C61 C 0.6373(5) 0.6939(5) 0.1148(10) 0.149(4) Uani 1 1 d .
H61A H 0.6647 0.6780 0.0992 0.179 Uiso 1 1 calc R
H61B H 0.6160 0.6916 0.0399 0.179 Uiso 1 1 calc R
C62 C 0.6747(4) 0.7607(5) 0.1551(10) 0.146(4) Uani 1 1 d .
H62A H 0.7002 0.7637 0.2238 0.175 Uiso 1 1 calc R
H62B H 0.7016 0.7852 0.0896 0.175 Uiso 1 1 calc R
C63 C 0.4015(3) 0.5256(3) 0.7415(6) 0.0818(18) Uani 1 1 d .
H63 H 0.4415 0.5523 0.7668 0.098 Uiso 1 1 calc R
C64 C 0.3918(3) 0.4734(3) 0.9221(5) 0.0767(18) Uani 1 1 d .
H64 H 0.4346 0.5060 0.9318 0.092 Uiso 1 1 calc R
C65 C 0.3522(3) 0.4741(3) 1.0280(5) 0.0740(17) Uani 1 1 d .
H65 H 0.3086 0.4461 1.0106 0.089 Uiso 1 1 calc R
C66 C 0.3702(4) 0.4549(3) 1.1459(6) 0.106(3) Uani 1 1 d .
H66A H 0.4121 0.4851 1.1667 0.127 Uiso 1 1 calc R
H66B H 0.3437 0.4538 1.2110 0.127 Uiso 1 1 calc R
C67 C 0.3647(5) 0.3926(4) 1.1333(7) 0.129(3) Uani 1 1 d .
H67A H 0.3764 0.3815 1.2091 0.155 Uiso 1 1 calc R
H67B H 0.3224 0.3620 1.1162 0.155 Uiso 1 1 calc R
C68 C 0.4054(5) 0.3929(4) 1.0329(7) 0.129(3) Uani 1 1 d .
H68A H 0.4011 0.3525 1.0252 0.155 Uiso 1 1 calc R
H68B H 0.4480 0.4221 1.0514 0.155 Uiso 1 1 calc R
C69 C 0.3873(5) 0.4104(4) 0.9153(6) 0.112(3) Uani 1 1 d .
H69A H 0.3455 0.3796 0.8953 0.135 Uiso 1 1 calc R
H69B H 0.4138 0.4109 0.8509 0.135 Uiso 1 1 calc R
C70 C 0.3196(3) 0.5467(3) 1.0268(5) 0.0711(16) Uani 1 1 d .
H70 H 0.2804 0.5133 1.0155 0.085 Uiso 1 1 calc R
C71 C 0.3267(3) 0.6083(3) 1.0294(5) 0.0638(15) Uani 1 1 d .
C72 C 0.2760(3) 0.6148(3) 1.0310(5) 0.0695(16) Uani 1 1 d .
H72 H 0.2372 0.5800 1.0332 0.083 Uiso 1 1 calc R
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C3 N1 C4 118.2(5) . .
C10 N2 C5 120.1(6) . .
C17 N3 C18 116.8(5) . .
C20 N4 C21 117.2(5) . .
C70 N5 C65 119.0(5) . .
C63 N6 C64 118.0(6) . .
C58 N7 C59 119.7(6) . .
C51 N8 C50 117.8(6) . .
C46 N9 C45 119.1(5) . .
C39 N10 C40 117.4(6) . .
C25 N11 C33 116.7(6) . 3
C38 N12 C32 119.1(6) . .
C2 C1 C2 121.4(6) . 3_665
C2 C1 H1 119.3 . .
C2 C1 H1 119.3 3_665 .
C1 C2 C1 118.6(6) . 2_655
C1 C2 C3 121.3(6) . .
C1 C2 C3 120.1(6) 2_655 .
N1 C3 C2 124.0(5) . .
N1 C3 H3 118.0 . .
C2 C3 H3 118.0 . .
N1 C4 C5 108.7(5) . .
N1 C4 C9 108.5(5) . .
C5 C4 C9 111.5(6) . .
N1 C4 H4 109.4 . .
C5 C4 H4 109.4 . .
C9 C4 H4 109.4 . .
N2 C5 C4 107.8(5) . .
N2 C5 C6 107.2(5) . .
C4 C5 C6 112.0(6) . .
N2 C5 H5 109.9 . .
C4 C5 H5 109.9 . .
C6 C5 H5 109.9 . .
C5 C6 C7 110.8(6) . .
C5 C6 H6A 109.5 . .
C7 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
C7 C6 H6B 109.5 . .
H6A C6 H6B 108.1 . .
C8 C7 C6 109.8(8) . .
C8 C7 H7A 109.7 . .
C6 C7 H7A 109.7 . .
C8 C7 H7B 109.7 . .
C6 C7 H7B 109.7 . .
H7A C7 H7B 108.2 . .
C7 C8 C9 111.6(8) . .
C7 C8 H8A 109.3 . .
C9 C8 H8A 109.3 . .
C7 C8 H8B 109.3 . .
C9 C8 H8B 109.3 . .
H8A C8 H8B 108.0 . .
C4 C9 C8 109.9(6) . .
C4 C9 H9A 109.7 . .
C8 C9 H9A 109.7 . .
C4 C9 H9B 109.7 . .
C8 C9 H9B 109.7 . .
H9A C9 H9B 108.2 . .
N2 C10 C11 122.0(6) . .
N2 C10 H10 119.0 . .
C11 C10 H10 119.0 . .
C16 C11 C12 118.5(6) . .
C16 C11 C10 120.7(6) . .
C12 C11 C10 120.7(6) . .
C11 C12 C13 121.8(6) . .
C11 C12 H12 119.1 . .
C13 C12 H12 119.1 . .
C14 C13 C12 117.6(5) . .
C14 C13 C17 119.3(5) . .
C12 C13 C17 123.1(6) . .
C13 C14 C15 121.8(6) . .
C13 C14 H14 119.1 . .
C15 C14 H14 119.1 . .
C16 C15 C14 118.9(5) . .
C16 C15 C20 121.1(6) . .
C14 C15 C20 119.9(6) . .
C15 C16 C11 121.4(5) . .
C15 C16 H16 119.3 . .
C11 C16 H16 119.3 . .
N3 C17 C13 123.8(6) . .
N3 C17 H17 118.1 . .
C13 C17 H17 118.1 . .
N3 C18 C19 111.2(5) . .
N3 C18 C21 107.0(5) . 2_655
C19 C18 C21 110.1(5) . 2_655
N3 C18 H18 109.5 . .
C19 C18 H18 109.5 . .
C21 C18 H18 109.5 2_655 .
C18 C19 C24 112.6(6) . 2_655
C18 C19 H19A 109.1 . .
C24 C19 H19A 109.1 2_655 .
C18 C19 H19B 109.1 . .
C24 C19 H19B 109.1 2_655 .
H19A C19 H19B 107.8 . .
N4 C20 C15 121.5(5) . .
N4 C20 H20 119.3 . .
C15 C20 H20 119.3 . .
N4 C21 C18 109.4(4) . 3_665
N4 C21 C22 107.5(5) . .
C18 C21 C22 110.2(5) 3_665 .
N4 C21 H21 109.9 . .
C18 C21 H21 109.9 3_665 .
C22 C21 H21 109.9 . .
C23 C22 C21 110.2(5) . .
C23 C22 H22A 109.6 . .
C21 C22 H22A 109.6 . .
C23 C22 H22B 109.6 . .
C21 C22 H22B 109.6 . .
H22A C22 H22B 108.1 . .
C24 C23 C22 110.7(6) . .
C24 C23 H23A 109.5 . .
C22 C23 H23A 109.5 . .
C24 C23 H23B 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 108.1 . .
C23 C24 C19 109.3(6) . 3_665
C23 C24 H24A 109.8 . .
C19 C24 H24A 109.8 3_665 .
C23 C24 H24B 109.8 . .
C19 C24 H24B 109.8 3_665 .
H24A C24 H24B 108.3 . .
N11 C25 C26 121.5(7) . .
N11 C25 H25 119.2 . .
C26 C25 H25 119.2 . .
C31 C26 C27 119.1(7) . .
C31 C26 C25 120.3(7) . .
C27 C26 C25 120.6(7) . .
C26 C27 C28 121.2(7) . .
C26 C27 H27 119.4 . .
C28 C27 H27 119.4 . .
C29 C28 C27 118.0(6) . .
C29 C28 C38 119.9(7) . .
C27 C28 C38 122.0(7) . .
C28 C29 C30 122.2(7) . .
C28 C29 H29 118.9 . .
C30 C29 H29 118.9 . .
C29 C30 C31 117.3(6) . .
C29 C30 C39 119.1(7) . .
C31 C30 C39 123.6(7) . .
C26 C31 C30 122.1(6) . .
C26 C31 H31 118.9 . .
C30 C31 H31 118.9 . .
N12 C32 C37 109.9(6) . .
N12 C32 C33 107.4(6) . .
C37 C32 C33 111.4(6) . .
N12 C32 H32 109.4 . .
C37 C32 H32 109.4 . .
C33 C32 H32 109.4 . .
N11 C33 C32 109.0(6) 2 .
N11 C33 C34 109.5(6) 2 .
C32 C33 C34 110.6(7) . .
N11 C33 H33 109.2 2 .
C32 C33 H33 109.2 . .
C34 C33 H33 109.2 . .
C35 C34 C33 111.3(7) . .
C35 C34 H34A 109.4 . .
C33 C34 H34A 109.4 . .
C35 C34 H34B 109.4 . .
C33 C34 H34B 109.4 . .
H34A C34 H34B 108.0 . .
C36 C35 C34 112.5(8) . .
C36 C35 H35A 109.1 . .
C34 C35 H35A 109.1 . .
C36 C35 H35B 109.1 . .
C34 C35 H35B 109.1 . .
H35A C35 H35B 107.8 . .
C35 C36 C37 110.0(8) . .
C35 C36 H36A 109.7 . .
C37 C36 H36A 109.7 . .
C35 C36 H36B 109.7 . .
C37 C36 H36B 109.7 . .
H36A C36 H36B 108.2 . .
C32 C37 C36 112.4(8) . .
C32 C37 H37A 109.1 . .
C36 C37 H37A 109.1 . .
C32 C37 H37B 109.1 . .
C36 C37 H37B 109.1 . .
H37A C37 H37B 107.9 . .
N12 C38 C28 122.5(7) . .
N12 C38 H38 118.7 . .
C28 C38 H38 118.7 . .
N10 C39 C30 122.9(7) . .
N10 C39 H39 118.6 . .
C30 C39 H39 118.6 . .
N10 C40 C41 108.8(6) . .
N10 C40 C45 109.7(5) . .
C41 C40 C45 110.3(5) . .
N10 C40 H40 109.3 . .
C41 C40 H40 109.3 . .
C45 C40 H40 109.3 . .
C40 C41 C42 110.8(6) . .
C40 C41 H41A 109.5 . .
C42 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
C42 C41 H41B 109.5 . .
H41A C41 H41B 108.1 . .
C43 C42 C41 111.4(7) . .
C43 C42 H42A 109.3 . .
C41 C42 H42A 109.3 . .
C43 C42 H42B 109.3 . .
C41 C42 H42B 109.3 . .
H42A C42 H42B 108.0 . .
C42 C43 C44 109.4(8) . .
C42 C43 H43A 109.8 . .
C44 C43 H43A 109.8 . .
C42 C43 H43B 109.8 . .
C44 C43 H43B 109.8 . .
H43A C43 H43B 108.2 . .
C43 C44 C45 112.1(6) . .
C43 C44 H44A 109.2 . .
C45 C44 H44A 109.2 . .
C43 C44 H44B 109.2 . .
C45 C44 H44B 109.2 . .
H44A C44 H44B 107.9 . .
N9 C45 C44 109.0(5) . .
N9 C45 C40 106.9(5) . .
C44 C45 C40 112.3(6) . .
N9 C45 H45 109.5 . .
C44 C45 H45 109.5 . .
C40 C45 H45 109.5 . .
N9 C46 C47 122.2(6) . .
N9 C46 H46 118.9 . .
C47 C46 H46 118.9 . .
C48 C47 C48 117.8(6) . 2
C48 C47 C46 121.2(6) . .
C48 C47 C46 121.0(6) 2 .
C47 C48 C47 122.2(6) . 3
C47 C48 H48 118.9 . .
C47 C48 H48 118.9 3 .
C62 C49 C50 111.9(7) 3_565 .
C62 C49 H49A 109.2 3_565 .
C50 C49 H49A 109.2 . .
C62 C49 H49B 109.2 3_565 .
C50 C49 H49B 109.2 . .
H49A C49 H49B 107.9 . .
N8 C50 C59 109.5(5) . 3_565
N8 C50 C49 110.2(6) . .
C59 C50 C49 109.4(6) 3_565 .
N8 C50 H50 109.2 . .
C59 C50 H50 109.2 3_565 .
C49 C50 H50 109.2 . .
N8 C51 C52 122.7(6) . .
N8 C51 H51 118.6 . .
C52 C51 H51 118.6 . .
C57 C52 C54 118.9(6) . .
C57 C52 C51 119.7(6) . .
C54 C52 C51 121.3(6) . .
C54 C53 C55 119.1(5) . .
C54 C53 C58 119.4(6) . .
C55 C53 C58 121.4(6) . .
C53 C54 C52 121.9(6) . .
C53 C54 H54 119.1 . .
C52 C54 H54 119.1 . .
C53 C55 C56 121.0(6) . .
C53 C55 H55 119.5 . .
C56 C55 H55 119.5 . .
C57 C56 C55 118.8(5) . .
C57 C56 C63 119.9(6) . .
C55 C56 C63 120.8(6) . .
C52 C57 C56 120.4(6) . .
C52 C57 H57 119.8 . .
C56 C57 H57 119.8 . .
N7 C58 C53 123.1(6) . .
N7 C58 H58 118.5 . .
C53 C58 H58 118.5 . .
N7 C59 C60 110.4(6) . .
N7 C59 C50 108.5(5) . 2_665
C60 C59 C50 111.8(6) . 2_665
N7 C59 H59 108.7 . .
C60 C59 H59 108.7 . .
C50 C59 H59 108.7 2_665 .
C59 C60 C61 111.2(7) . .
C59 C60 H60A 109.4 . .
C61 C60 H60A 109.4 . .
C59 C60 H60B 109.4 . .
C61 C60 H60B 109.4 . .
H60A C60 H60B 108.0 . .
C62 C61 C60 111.3(8) . .
C62 C61 H61A 109.4 . .
C60 C61 H61A 109.4 . .
C62 C61 H61B 109.4 . .
C60 C61 H61B 109.4 . .
H61A C61 H61B 108.0 . .
C49 C62 C61 111.0(8) 2_665 .
C49 C62 H62A 109.4 2_665 .
C61 C62 H62A 109.4 . .
C49 C62 H62B 109.4 2_665 .
C61 C62 H62B 109.4 . .
H62A C62 H62B 108.0 . .
N6 C63 C56 122.5(6) . .
N6 C63 H63 118.7 . .
C56 C63 H63 118.7 . .
N6 C64 C69 107.6(5) . .
N6 C64 C65 107.6(5) . .
C69 C64 C65 109.5(5) . .
N6 C64 H64 110.7 . .
C69 C64 H64 110.7 . .
C65 C64 H64 110.7 . .
N5 C65 C66 109.7(5) . .
N5 C65 C64 107.1(5) . .
C66 C65 C64 110.3(5) . .
N5 C65 H65 109.9 . .
C66 C65 H65 109.9 . .
C64 C65 H65 109.9 . .
C67 C66 C65 111.1(6) . .
C67 C66 H66A 109.4 . .
C65 C66 H66A 109.4 . .
C67 C66 H66B 109.4 . .
C65 C66 H66B 109.4 . .
H66A C66 H66B 108.0 . .
C68 C67 C66 110.7(7) . .
C68 C67 H67A 109.5 . .
C66 C67 H67A 109.5 . .
C68 C67 H67B 109.5 . .
C66 C67 H67B 109.5 . .
H67A C67 H67B 108.1 . .
C67 C68 C69 109.3(7) . .
C67 C68 H68A 109.8 . .
C69 C68 H68A 109.8 . .
C67 C68 H68B 109.8 . .
C69 C68 H68B 109.8 . .
H68A C68 H68B 108.3 . .
C68 C69 C64 112.5(6) . .
C68 C69 H69A 109.1 . .
C64 C69 H69A 109.1 . .
C68 C69 H69B 109.1 . .
C64 C69 H69B 109.1 . .
H69A C69 H69B 107.8 . .
N5 C70 C71 123.6(6) . .
N5 C70 H70 118.2 . .
C71 C70 H70 118.2 . .
C72 C71 C72 119.0(6) . 2_665
C72 C71 C70 119.9(6) . .
C72 C71 C70 121.1(6) 2_665 .
C71 C72 C71 120.9(6) . 3_565
C71 C72 H72 119.5 . .
C71 C72 H72 119.5 3_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C3 1.271(7) .
N1 C4 1.472(7) .
N2 C10 1.246(7) .
N2 C5 1.467(7) .
N3 C17 1.254(7) .
N3 C18 1.462(7) .
N4 C20 1.246(7) .
N4 C21 1.461(7) .
N5 C70 1.268(7) .
N5 C65 1.456(8) .
N6 C63 1.269(8) .
N6 C64 1.447(7) .
N7 C58 1.249(8) .
N7 C59 1.469(8) .
N8 C51 1.268(8) .
N8 C50 1.452(8) .
N9 C46 1.261(7) .
N9 C45 1.457(7) .
N10 C39 1.285(8) .
N10 C40 1.439(8) .
N11 C25 1.241(8) .
N11 C33 1.459(9) 3
N12 C38 1.255(8) .
N12 C32 1.458(8) .
C1 C2 1.364(8) .
C1 C2 1.407(7) 3_665
C1 H1 0.9300 .
C2 C1 1.407(7) 2_655
C2 C3 1.458(8) .
C3 H3 0.9300 .
C4 C5 1.508(9) .
C4 C9 1.513(9) .
C4 H4 0.9800 .
C5 C6 1.521(9) .
C5 H5 0.9800 .
C6 C7 1.544(11) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.476(14) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.530(10) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.479(9) .
C10 H10 0.9300 .
C11 C16 1.385(8) .
C11 C12 1.385(8) .
C12 C13 1.395(8) .
C12 H12 0.9300 .
C13 C14 1.383(8) .
C13 C17 1.451(8) .
C14 C15 1.389(8) .
C14 H14 0.9300 .
C15 C16 1.374(8) .
C15 C20 1.483(8) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.493(8) .
C18 C21 1.530(8) 2_655
C18 H18 0.9800 .
C19 C24 1.528(9) 2_655
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 H20 0.9300 .
C21 C18 1.530(8) 3_665
C21 C22 1.534(8) .
C21 H21 0.9800 .
C22 C23 1.518(9) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.506(10) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C19 1.528(10) 3_665
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.502(10) .
C25 H25 0.9300 .
C26 C31 1.364(9) .
C26 C27 1.383(9) .
C27 C28 1.392(9) .
C27 H27 0.9300 .
C28 C29 1.381(9) .
C28 C38 1.463(9) .
C29 C30 1.393(9) .
C29 H29 0.9300 .
C30 C31 1.393(9) .
C30 C39 1.443(9) .
C31 H31 0.9300 .
C32 C37 1.513(10) .
C32 C33 1.524(10) .
C32 H32 0.9800 .
C33 N11 1.459(9) 2
C33 C34 1.548(10) .
C33 H33 0.9800 .
C34 C35 1.500(13) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.494(14) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.520(11) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 H38 0.9300 .
C39 H39 0.9300 .
C40 C41 1.535(9) .
C40 C45 1.537(9) .
C40 H40 0.9800 .
C41 C42 1.542(11) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C43 1.503(13) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C44 1.518(10) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C45 1.522(9) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 H45 0.9800 .
C46 C47 1.462(8) .
C46 H46 0.9300 .
C47 C48 1.367(7) .
C47 C48 1.410(7) 2
C48 C47 1.410(7) 3
C48 H48 0.9300 .
C49 C62 1.505(11) 3_565
C49 C50 1.539(9) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 C59 1.525(9) 3_565
C50 H50 0.9800 .
C51 C52 1.477(9) .
C51 H51 0.9300 .
C52 C57 1.379(8) .
C52 C54 1.396(8) .
C53 C54 1.353(8) .
C53 C55 1.383(8) .
C53 C58 1.455(9) .
C54 H54 0.9300 .
C55 C56 1.394(8) .
C55 H55 0.9300 .
C56 C57 1.393(8) .
C56 C63 1.484(9) .
C57 H57 0.9300 .
C58 H58 0.9300 .
C59 C60 1.512(10) .
C59 C50 1.525(9) 2_665
C59 H59 0.9800 .
C60 C61 1.544(11) .
C60 H60A 0.9700 .
C60 H60B 0.9700 .
C61 C62 1.525(13) .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C62 C49 1.505(11) 2_665
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C63 H63 0.9300 .
C64 C69 1.531(9) .
C64 C65 1.541(8) .
C64 H64 0.9800 .
C65 C66 1.530(8) .
C65 H65 0.9800 .
C66 C67 1.511(10) .
C66 H66A 0.9700 .
C66 H66B 0.9700 .
C67 C68 1.505(11) .
C67 H67A 0.9700 .
C67 H67B 0.9700 .
C68 C69 1.511(10) .
C68 H68A 0.9700 .
C68 H68B 0.9700 .
C69 H69A 0.9700 .
C69 H69B 0.9700 .
C70 C71 1.467(8) .
C70 H70 0.9300 .
C71 C72 1.364(8) .
C71 C72 1.406(8) 2_665
C72 C71 1.407(8) 3_565
C72 H72 0.9300 .
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_4
C2 C1 C2 C1 0.9(10) 3_665 2_655
C2 C1 C2 C3 -179.2(4) 3_665 .
C4 N1 C3 C2 -178.4(5) . .
C1 C2 C3 N1 -174.6(5) . .
C1 C2 C3 N1 5.3(8) 2_655 .
C3 N1 C4 C5 126.3(6) . .
C3 N1 C4 C9 -112.4(7) . .
C10 N2 C5 C4 126.1(6) . .
C10 N2 C5 C6 -113.2(7) . .
N1 C4 C5 N2 -68.7(6) . .
C9 C4 C5 N2 171.7(5) . .
N1 C4 C5 C6 173.6(6) . .
C9 C4 C5 C6 54.0(8) . .
N2 C5 C6 C7 -171.8(8) . .
C4 C5 C6 C7 -53.8(10) . .
C5 C6 C7 C8 56.1(11) . .
C6 C7 C8 C9 -59.0(11) . .
N1 C4 C9 C8 -174.9(8) . .
C5 C4 C9 C8 -55.2(10) . .
C7 C8 C9 C4 59.0(11) . .
C5 N2 C10 C11 178.4(5) . .
N2 C10 C11 C16 1.6(10) . .
N2 C10 C11 C12 -175.3(6) . .
C16 C11 C12 C13 1.1(9) . .
C10 C11 C12 C13 178.0(6) . .
C11 C12 C13 C14 0.9(9) . .
C11 C12 C13 C17 -177.3(6) . .
C12 C13 C14 C15 -2.6(9) . .
C17 C13 C14 C15 175.6(5) . .
C13 C14 C15 C16 2.3(9) . .
C13 C14 C15 C20 -173.7(6) . .
C14 C15 C16 C11 -0.2(9) . .
C20 C15 C16 C11 175.7(6) . .
C12 C11 C16 C15 -1.4(9) . .
C10 C11 C16 C15 -178.3(6) . .
C18 N3 C17 C13 177.5(5) . .
C14 C13 C17 N3 -169.2(6) . .
C12 C13 C17 N3 8.9(9) . .
C17 N3 C18 C19 -123.0(6) . .
C17 N3 C18 C21 116.8(5) . 2_655
N3 C18 C19 C24 -175.2(6) . 2_655
C21 C18 C19 C24 -56.7(7) 2_655 2_655
C21 N4 C20 C15 179.0(5) . .
C16 C15 C20 N4 -169.3(6) . .
C14 C15 C20 N4 6.7(9) . .
C20 N4 C21 C18 119.0(6) . 3_665
C20 N4 C21 C22 -121.2(6) . .
N4 C21 C22 C23 -176.4(6) . .
C18 C21 C22 C23 -57.3(7) 3_665 .
C21 C22 C23 C24 58.8(8) . .
C22 C23 C24 C19 -57.7(8) . 3_665
C33 N11 C25 C26 -179.2(6) 3 .
N11 C25 C26 C31 -166.5(7) . .
N11 C25 C26 C27 12.9(10) . .
C31 C26 C27 C28 3.6(10) . .
C25 C26 C27 C28 -175.8(6) . .
C26 C27 C28 C29 -4.2(10) . .
C26 C27 C28 C38 173.4(6) . .
C27 C28 C29 C30 3.4(10) . .
C38 C28 C29 C30 -174.3(7) . .
C28 C29 C30 C31 -1.9(10) . .
C28 C29 C30 C39 175.9(6) . .
C27 C26 C31 C30 -2.0(10) . .
C25 C26 C31 C30 177.4(6) . .
C29 C30 C31 C26 1.2(10) . .
C39 C30 C31 C26 -176.5(7) . .
C38 N12 C32 C37 -124.6(8) . .
C38 N12 C32 C33 114.1(7) . .
N12 C32 C33 N11 -66.3(7) . 2
C37 C32 C33 N11 173.3(6) . 2
N12 C32 C33 C34 173.2(6) . .
C37 C32 C33 C34 52.8(8) . .
N11 C33 C34 C35 -173.6(8) 2 .
C32 C33 C34 C35 -53.4(10) . .
C33 C34 C35 C36 56.3(12) . .
C34 C35 C36 C37 -56.7(12) . .
N12 C32 C37 C36 -173.8(8) . .
C33 C32 C37 C36 -55.0(10) . .
C35 C36 C37 C32 55.9(12) . .
C32 N12 C38 C28 -179.9(6) . .
C29 C28 C38 N12 13.2(10) . .
C27 C28 C38 N12 -164.5(7) . .
C40 N10 C39 C30 177.9(6) . .
C29 C30 C39 N10 -168.0(7) . .
C31 C30 C39 N10 9.6(11) . .
C39 N10 C40 C41 -117.2(6) . .
C39 N10 C40 C45 122.1(6) . .
N10 C40 C41 C42 -173.9(7) . .
C45 C40 C41 C42 -53.5(8) . .
C40 C41 C42 C43 58.2(9) . .
C41 C42 C43 C44 -58.8(10) . .
C42 C43 C44 C45 57.0(11) . .
C46 N9 C45 C44 -116.7(7) . .
C46 N9 C45 C40 121.6(6) . .
C43 C44 C45 N9 -173.0(8) . .
C43 C44 C45 C40 -54.6(10) . .
N10 C40 C45 N9 -68.3(6) . .
C41 C40 C45 N9 171.8(5) . .
N10 C40 C45 C44 172.1(6) . .
C41 C40 C45 C44 52.3(8) . .
C45 N9 C46 C47 179.4(5) . .
N9 C46 C47 C48 -176.3(6) . .
N9 C46 C47 C48 4.4(9) . 2
C48 C47 C48 C47 -0.6(12) 2 3
C46 C47 C48 C47 -179.9(4) . 3
C51 N8 C50 C59 107.6(7) . 3_565
C51 N8 C50 C49 -132.1(6) . .
C62 C49 C50 N8 -177.8(7) 3_565 .
C62 C49 C50 C59 -57.4(9) 3_565 3_565
C50 N8 C51 C52 -176.8(6) . .
N8 C51 C52 C57 -165.3(6) . .
N8 C51 C52 C54 10.7(9) . .
C55 C53 C54 C52 -1.0(9) . .
C58 C53 C54 C52 175.8(5) . .
C57 C52 C54 C53 1.8(9) . .
C51 C52 C54 C53 -174.2(6) . .
C54 C53 C55 C56 -0.3(8) . .
C58 C53 C55 C56 -177.0(5) . .
C53 C55 C56 C57 0.7(8) . .
C53 C55 C56 C63 172.5(5) . .
C54 C52 C57 C56 -1.3(9) . .
C51 C52 C57 C56 174.8(5) . .
C55 C56 C57 C52 0.1(9) . .
C63 C56 C57 C52 -171.7(5) . .
C59 N7 C58 C53 176.7(5) . .
C54 C53 C58 N7 -166.2(6) . .
C55 C53 C58 N7 10.5(9) . .
C58 N7 C59 C60 -120.6(8) . .
C58 N7 C59 C50 116.6(7) . 2_665
N7 C59 C60 C61 -176.5(8) . .
C50 C59 C60 C61 -55.6(10) 2_665 .
C59 C60 C61 C62 53.9(12) . .
C60 C61 C62 C49 -54.4(12) . 2_665
C64 N6 C63 C56 175.4(5) . .
C57 C56 C63 N6 5.2(9) . .
C55 C56 C63 N6 -166.5(6) . .
C63 N6 C64 C69 -117.1(7) . .
C63 N6 C64 C65 125.0(6) . .
C70 N5 C65 C66 -120.5(6) . .
C70 N5 C65 C64 119.9(6) . .
N6 C64 C65 N5 -69.9(6) . .
C69 C64 C65 N5 173.4(5) . .
N6 C64 C65 C66 170.8(6) . .
C69 C64 C65 C66 54.1(7) . .
N5 C65 C66 C67 -174.3(7) . .
C64 C65 C66 C67 -56.6(9) . .
C65 C66 C67 C68 59.2(10) . .
C66 C67 C68 C69 -58.8(10) . .
C67 C68 C69 C64 58.4(10) . .
N6 C64 C69 C68 -172.9(7) . .
C65 C64 C69 C68 -56.2(9) . .
C65 N5 C70 C71 -176.5(5) . .
N5 C70 C71 C72 -171.7(5) . .
N5 C70 C71 C72 8.0(8) . 2_665
C72 C71 C72 C71 2.5(11) 2_665 3_565
C70 C71 C72 C71 -177.8(4) . 3_565
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1 PubChem 139185330
