#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:24:23 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301857 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/54/7115470.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_7115470
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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   25.2084(15)
_cell_length_b                   25.2084(15)
_cell_length_c                   11.0674(7)
_cell_measurement_reflns_used    7684
_cell_measurement_temperature    400(2)
_cell_measurement_theta_max      19.414
_cell_measurement_theta_min      2.448
_cell_volume                     6090.7(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      400(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0626
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            37467
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.055
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.5739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1 (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.914
_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         0.156
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -3(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         7895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0576
_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)+(0.0953P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1637
_reflns_number_gt                5267
_reflns_number_total             7895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc04158e2.cif
_cod_data_source_block           Cage3_R_beta_400K
_cod_database_code               7115470
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
N5 N 0.53286(18) 0.3558(2) 0.5333(4) 0.0982(13) Uani 1 1 d .
C4 C 0.4696(2) 0.3422(3) 0.5349(5) 0.0989(16) Uani 1 1 d .
H4 H 0.4416 0.2973 0.5467 0.119 Uiso 1 1 calc R
C2 C 0.6068(2) 0.3234(3) 0.5407(5) 0.0839(14) Uani 1 1 d .
N8 N 0.1669(2) 0.19197(18) 0.4738(4) 0.0940(12) Uani 1 1 d .
N4 N 0.4679(2) 0.3506(2) 0.7531(5) 0.1105(14) Uani 1 1 d .
C64 C 0.1944(3) 0.1234(3) 0.2135(5) 0.1006(16) Uani 1 1 d .
H64 H 0.2079 0.1567 0.1588 0.121 Uiso 1 1 calc R
C27 C 0.3199(3) 0.5303(3) 0.7072(5) 0.0970(16) Uani 1 1 d .
H27 H 0.3320 0.5451 0.7872 0.116 Uiso 1 1 calc R
N3 N 0.3003(2) 0.4490(2) 0.2871(4) 0.1060(14) Uani 1 1 d .
N12 N 0.3034(2) 0.5071(3) 0.0596(3) 0.0985(13) Uani 1 1 d .
C47 C 0.3398(3) 0.6153(3) 0.0685(4) 0.0874(14) Uani 1 1 d .
C30 C 0.2849(3) 0.4871(2) 0.4756(5) 0.0947(15) Uani 1 1 d .
N1 N 0.1594(3) 0.4694(3) 0.7494(4) 0.1137(15) Uani 1 1 d .
C14 C 0.5341(3) 0.3295(4) 1.1709(6) 0.1098(18) Uani 1 1 d .
H14 H 0.5406 0.3172 1.2481 0.132 Uiso 1 1 calc R
C1 C 0.6576(3) 0.3826(3) 0.5412(5) 0.0939(15) Uani 1 1 d .
H1 H 0.6511 0.4166 0.5420 0.113 Uiso 1 1 calc R
C32 C 0.2156(3) 0.5013(3) 0.7647(5) 0.1008(17) Uani 1 1 d .
H32 H 0.2299 0.5234 0.8383 0.121 Uiso 1 1 calc R
C28 C 0.2607(3) 0.5068(3) 0.6757(5) 0.0924(15) Uani 1 1 d .
C61 C 0.1556(2) 0.0259(3) 0.3758(5) 0.0919(15) Uani 1 1 d .
C59 C 0.1951(3) 0.0707(3) 0.1785(5) 0.0967(16) Uani 1 1 d .
C62 C 0.1537(2) 0.0782(3) 0.4048(5) 0.0930(15) Uani 1 1 d .
H62 H 0.1377 0.0804 0.4811 0.112 Uiso 1 1 calc R
C3 C 0.5445(2) 0.3134(3) 0.5422(5) 0.0962(16) Uani 1 1 d .
H3 H 0.5113 0.2727 0.5505 0.115 Uiso 1 1 calc R
C67 C 0.1716(2) 0.2503(2) 0.5062(5) 0.0895(15) Uani 1 1 d .
H67 H 0.1840 0.2777 0.4339 0.107 Uiso 1 1 calc R
N2 N 0.4431(3) 0.5634(2) 0.7760(5) 0.1083(14) Uani 1 1 d .
N10 N 0.2412(2) 0.1114(3) -0.0136(4) 0.1093(15) Uani 1 1 d .
C41 C 0.3142(3) 0.4558(3) 0.0710(5) 0.1010(17) Uani 1 1 d .
H41 H 0.3585 0.4716 0.0885 0.121 Uiso 1 1 calc R
C48 C 0.2814(3) 0.6089(3) 0.0685(4) 0.0926(15) Uani 1 1 d .
H48 H 0.2460 0.5693 0.0687 0.111 Uiso 1 1 calc R
C40 C 0.2754(3) 0.4153(3) 0.1758(5) 0.1052(17) Uani 1 1 d .
H40 H 0.2317 0.4044 0.1659 0.126 Uiso 1 1 calc R
C26 C 0.3638(3) 0.5336(2) 0.6266(5) 0.0953(15) Uani 1 1 d .
C9 C 0.4625(3) 0.3772(3) 0.6404(6) 0.0997(16) Uani 1 1 d .
H9 H 0.4953 0.4213 0.6362 0.120 Uiso 1 1 calc R
C65 C 0.1382(2) -0.0224(3) 0.4635(5) 0.0959(16) Uani 1 1 d .
H65 H 0.1184 -0.0205 0.5351 0.115 Uiso 1 1 calc R
C63 C 0.1744(3) 0.1274(3) 0.3266(5) 0.0960(15) Uani 1 1 d .
C39 C 0.2655(3) 0.4571(3) 0.3554(5) 0.1061(17) Uani 1 1 d .
H39 H 0.2247 0.4435 0.3294 0.127 Uiso 1 1 calc R
C12 C 0.5561(3) 0.4076(3) 1.0268(6) 0.1154(18) Uani 1 1 d .
H12 H 0.5773 0.4497 1.0050 0.139 Uiso 1 1 calc R
C66 C 0.1767(3) 0.1849(2) 0.3670(6) 0.0985(16) Uani 1 1 d .
H66 H 0.1858 0.2166 0.3101 0.118 Uiso 1 1 calc R
C18 C 0.6008(3) 0.4383(3) 1.2306(6) 0.1153(19) Uani 1 1 d .
H18 H 0.6121 0.4262 1.3030 0.138 Uiso 1 1 calc R
C13 C 0.5642(3) 0.3911(3) 1.1408(6) 0.1074(17) Uani 1 1 d .
C33 C 0.1179(3) 0.4644(3) 0.8469(6) 0.1156(19) Uani 1 1 d .
H33 H 0.1429 0.4882 0.9181 0.139 Uiso 1 1 calc R
N9 N 0.1472(2) -0.0666(2) 0.4523(4) 0.0950(12) Uani 1 1 d .
C50 C 0.0624(2) 0.0424(3) -0.2252(4) 0.0833(14) Uani 1 1 d .
C31 C 0.3460(3) 0.5119(3) 0.5106(5) 0.1021(16) Uani 1 1 d .
H31 H 0.3754 0.5138 0.4544 0.123 Uiso 1 1 calc R
C37 C 0.0345(3) 0.4862(4) 0.9037(7) 0.153(3) Uani 1 1 d .
H37A H 0.0574 0.5098 0.9759 0.184 Uiso 1 1 calc R
H37B H 0.0091 0.5035 0.8747 0.184 Uiso 1 1 calc R
C51 C 0.1280(3) 0.0869(2) -0.2241(5) 0.0939(15) Uani 1 1 d .
H51 H 0.1406 0.1291 -0.2164 0.113 Uiso 1 1 calc R
C25 C 0.4274(3) 0.5552(3) 0.6663(6) 0.1072(17) Uani 1 1 d .
H25 H 0.4577 0.5633 0.6068 0.129 Uiso 1 1 calc R
C5 C 0.4561(3) 0.3617(4) 0.4131(6) 0.156(3) Uani 1 1 d .
H5A H 0.4878 0.4046 0.3957 0.188 Uiso 1 1 calc R
H5B H 0.4577 0.3354 0.3483 0.188 Uiso 1 1 calc R
C52 C 0.2337(2) 0.1204(3) -0.2281(5) 0.0975(16) Uani 1 1 d .
H52 H 0.2363 0.1604 -0.2091 0.117 Uiso 1 1 calc R
N11 N 0.1691(2) 0.07193(19) -0.2329(4) 0.0955(12) Uani 1 1 d .
C42 C 0.2970(4) 0.4197(3) -0.0474(5) 0.142(3) Uani 1 1 d .
H42A H 0.2544 0.4079 -0.0694 0.170 Uiso 1 1 calc R
H42B H 0.3243 0.4460 -0.1127 0.170 Uiso 1 1 calc R
C15 C 0.4946(3) 0.2857(3) 1.0899(7) 0.1111(18) Uani 1 1 d .
C68 C 0.1095(3) 0.2385(2) 0.5528(5) 0.0928(15) Uani 1 1 d .
H68 H 0.0954 0.2079 0.6201 0.111 Uiso 1 1 calc R
C20 C 0.7168(4) 0.5796(3) 1.2556(6) 0.122(2) Uani 1 1 d .
H20 H 0.7118 0.5971 1.1782 0.146 Uiso 1 1 calc R
C45 C 0.2804(4) 0.3579(3) 0.1819(5) 0.145(3) Uani 1 1 d .
H45A H 0.2533 0.3310 0.2469 0.174 Uiso 1 1 calc R
H45B H 0.3230 0.3693 0.2027 0.174 Uiso 1 1 calc R
C19 C 0.6544(3) 0.5374(3) 1.3093(5) 0.1161(19) Uani 1 1 d .
H19 H 0.6588 0.5153 1.3801 0.139 Uiso 1 1 calc R
C49 C 0.0206(3) 0.0617(2) -0.2254(5) 0.0902(14) Uani 1 1 d .
H49 H 0.0345 0.1043 -0.2256 0.108 Uiso 1 1 calc R
C16 C 0.4878(3) 0.3033(4) 0.9772(7) 0.1162(18) Uani 1 1 d .
H16 H 0.4619 0.2730 0.9207 0.139 Uiso 1 1 calc R
C29 C 0.2428(3) 0.4846(2) 0.5586(5) 0.0959(15) Uani 1 1 d .
H29 H 0.2011 0.4675 0.5357 0.115 Uiso 1 1 calc R
C57 C 0.2652(2) 0.1051(3) -0.1305(5) 0.1051(17) Uani 1 1 d .
H57 H 0.2573 0.0623 -0.1410 0.126 Uiso 1 1 calc R
C46 C 0.3467(3) 0.5608(3) 0.0718(5) 0.0962(16) Uani 1 1 d .
H46 H 0.3867 0.5668 0.0839 0.115 Uiso 1 1 calc R
C38 C 0.0802(3) 0.4926(3) 0.8038(6) 0.1146(18) Uani 1 1 d .
H38 H 0.0570 0.4707 0.7295 0.138 Uiso 1 1 calc R
N7 N 0.6177(2) 0.4933(3) 1.2161(5) 0.1206(16) Uani 1 1 d .
C53 C 0.2620(3) 0.1243(3) -0.3501(5) 0.142(3) Uani 1 1 d .
H53A H 0.2421 0.1371 -0.4116 0.170 Uiso 1 1 calc R
H53B H 0.2553 0.0835 -0.3732 0.170 Uiso 1 1 calc R
C60 C 0.1760(3) 0.0228(3) 0.2595(6) 0.1046(16) Uani 1 1 d .
H60 H 0.1766 -0.0131 0.2358 0.125 Uiso 1 1 calc R
C8 C 0.3993(3) 0.3725(3) 0.6370(7) 0.134(2) Uani 1 1 d .
H8A H 0.3967 0.3982 0.7016 0.161 Uiso 1 1 calc R
H8B H 0.3669 0.3295 0.6512 0.161 Uiso 1 1 calc R
C10 C 0.5090(3) 0.3850(3) 0.8256(6) 0.1142(18) Uani 1 1 d .
H10 H 0.5355 0.4264 0.8028 0.137 Uiso 1 1 calc R
C56 C 0.3337(3) 0.1500(4) -0.1284(6) 0.157(3) Uani 1 1 d .
H56A H 0.3536 0.1368 -0.0678 0.189 Uiso 1 1 calc R
H56B H 0.3412 0.1911 -0.1051 0.189 Uiso 1 1 calc R
N6 N 0.4552(2) 0.2025(3) 1.2318(6) 0.1208(16) Uani 1 1 d .
C34 C 0.0779(4) 0.3981(4) 0.8839(8) 0.182(4) Uani 1 1 d .
H34A H 0.1039 0.3823 0.9169 0.219 Uiso 1 1 calc R
H34B H 0.0561 0.3732 0.8123 0.219 Uiso 1 1 calc R
C6 C 0.3941(4) 0.3564(6) 0.4139(8) 0.182(4) Uani 1 1 d .
H6A H 0.3869 0.3705 0.3353 0.218 Uiso 1 1 calc R
H6B H 0.3622 0.3130 0.4247 0.218 Uiso 1 1 calc R
C7 C 0.3895(3) 0.3939(4) 0.5135(10) 0.166(3) Uani 1 1 d .
H7A H 0.3485 0.3903 0.5114 0.199 Uiso 1 1 calc R
H7B H 0.4206 0.4375 0.5014 0.199 Uiso 1 1 calc R
C36 C -0.0068(4) 0.4193(5) 0.9379(9) 0.195(4) Uani 1 1 d .
H36A H -0.0352 0.4162 1.0029 0.234 Uiso 1 1 calc R
H36B H -0.0315 0.3962 0.8670 0.234 Uiso 1 1 calc R
C44 C 0.2628(5) 0.3228(3) 0.0637(8) 0.175(3) Uani 1 1 d .
H44A H 0.2675 0.2863 0.0711 0.210 Uiso 1 1 calc R
H44B H 0.2193 0.3088 0.0452 0.210 Uiso 1 1 calc R
C43 C 0.3023(5) 0.3625(4) -0.0366(7) 0.174(3) Uani 1 1 d .
H43A H 0.2897 0.3394 -0.1135 0.209 Uiso 1 1 calc R
H43B H 0.3455 0.3743 -0.0207 0.209 Uiso 1 1 calc R
C72 C 0.2201(3) 0.2797(3) 0.6056(6) 0.1167(19) Uani 1 1 d .
H72A H 0.2090 0.2512 0.6747 0.140 Uiso 1 1 calc R
H72B H 0.2603 0.2879 0.5742 0.140 Uiso 1 1 calc R
C21 C 0.7576(4) 0.6326(4) 1.3437(8) 0.168(3) Uani 1 1 d .
H21A H 0.7675 0.6159 1.4157 0.201 Uiso 1 1 calc R
H21B H 0.7965 0.6618 1.3032 0.201 Uiso 1 1 calc R
C71 C 0.2248(4) 0.3391(3) 0.6476(6) 0.131(2) Uani 1 1 d .
H71A H 0.2561 0.3575 0.7119 0.157 Uiso 1 1 calc R
H71B H 0.2378 0.3683 0.5793 0.157 Uiso 1 1 calc R
C24 C 0.6231(4) 0.5728(4) 1.3492(8) 0.160(3) Uani 1 1 d .
H24A H 0.6144 0.5907 1.2776 0.192 Uiso 1 1 calc R
H24B H 0.5836 0.5444 1.3884 0.192 Uiso 1 1 calc R
C11 C 0.5181(3) 0.3648(3) 0.9430(6) 0.1109(18) Uani 1 1 d .
C70 C 0.1638(4) 0.3276(3) 0.6953(7) 0.139(2) Uani 1 1 d .
H70A H 0.1670 0.3669 0.7198 0.166 Uiso 1 1 calc R
H70B H 0.1521 0.3007 0.7672 0.166 Uiso 1 1 calc R
C58 C 0.2195(3) 0.0673(3) 0.0576(6) 0.1065(17) Uani 1 1 d .
H58 H 0.2184 0.0305 0.0343 0.128 Uiso 1 1 calc R
C35 C 0.0309(5) 0.3921(5) 0.9803(9) 0.203(4) Uani 1 1 d .
H35A H 0.0036 0.3482 0.9995 0.244 Uiso 1 1 calc R
H35B H 0.0529 0.4131 1.0552 0.244 Uiso 1 1 calc R
C69 C 0.1151(3) 0.2973(3) 0.5976(6) 0.127(2) Uani 1 1 d .
H69A H 0.0751 0.2890 0.6302 0.152 Uiso 1 1 calc R
H69B H 0.1255 0.3260 0.5288 0.152 Uiso 1 1 calc R
C23 C 0.6629(6) 0.6232(5) 1.4366(9) 0.194(4) Uani 1 1 d .
H23A H 0.6421 0.6462 1.4594 0.233 Uiso 1 1 calc R
H23B H 0.6689 0.6050 1.5109 0.233 Uiso 1 1 calc R
C55 C 0.3613(3) 0.1532(5) -0.2536(9) 0.189(4) Uani 1 1 d .
H55A H 0.4055 0.1840 -0.2526 0.227 Uiso 1 1 calc R
H55B H 0.3569 0.1130 -0.2738 0.227 Uiso 1 1 calc R
C54 C 0.3302(4) 0.1701(5) -0.3466(7) 0.193(4) Uani 1 1 d .
H54A H 0.3484 0.1715 -0.4267 0.231 Uiso 1 1 calc R
H54B H 0.3367 0.2114 -0.3289 0.231 Uiso 1 1 calc R
C22 C 0.7234(6) 0.6659(4) 1.3824(10) 0.204(4) Uani 1 1 d .
H22A H 0.7485 0.6981 1.4419 0.244 Uiso 1 1 calc R
H22B H 0.7174 0.6861 1.3111 0.244 Uiso 1 1 calc R
C17 C 0.4600(3) 0.2198(3) 1.1252(8) 0.118(2) Uani 1 1 d .
H17 H 0.4410 0.1898 1.0636 0.141 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 N5 C4 119.9(5) . .
N5 C4 C9 107.8(4) . .
N5 C4 C5 107.9(5) . .
C9 C4 C5 112.3(5) . .
N5 C4 H4 109.6 . .
C9 C4 H4 109.6 . .
C5 C4 H4 109.6 . .
C1 C2 C1 117.9(5) 2_655 .
C1 C2 C3 121.1(6) 2_655 .
C1 C2 C3 121.0(6) . .
C66 N8 C67 117.2(5) . .
C10 N4 C9 117.8(5) . .
C63 C64 C59 120.4(5) . .
C63 C64 H64 119.8 . .
C59 C64 H64 119.8 . .
C28 C27 C26 122.3(5) . .
C28 C27 H27 118.9 . .
C26 C27 H27 118.9 . .
C39 N3 C40 118.5(5) . .
C46 N12 C41 120.2(5) . .
C48 C47 C48 120.4(6) 2_665 .
C48 C47 C46 119.4(6) 2_665 .
C48 C47 C46 120.2(6) . .
C29 C30 C31 119.1(5) . .
C29 C30 C39 121.5(6) . .
C31 C30 C39 119.0(6) . .
C32 N1 C33 119.3(5) . .
C15 C14 C13 120.7(6) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C2 C1 C2 122.1(5) 3_665 .
C2 C1 H1 119.0 3_665 .
C2 C1 H1 119.0 . .
N1 C32 C28 123.5(6) . .
N1 C32 H32 118.2 . .
C28 C32 H32 118.2 . .
C27 C28 C29 118.8(5) . .
C27 C28 C32 120.5(6) . .
C29 C28 C32 120.6(6) . .
C62 C61 C60 117.0(5) . .
C62 C61 C65 120.5(5) . .
C60 C61 C65 122.4(5) . .
C60 C59 C64 119.1(5) . .
C60 C59 C58 120.5(6) . .
C64 C59 C58 120.3(6) . .
C61 C62 C63 122.3(5) . .
C61 C62 H62 118.8 . .
C63 C62 H62 118.8 . .
N5 C3 C2 123.0(5) . .
N5 C3 H3 118.5 . .
C2 C3 H3 118.5 . .
N8 C67 C68 109.1(4) . .
N8 C67 C72 107.9(4) . .
C68 C67 C72 110.1(4) . .
N8 C67 H67 109.9 . .
C68 C67 H67 109.9 . .
C72 C67 H67 109.9 . .
C25 N2 C38 117.7(5) . 2_665
C58 N10 C57 118.8(5) . .
N12 C41 C42 109.4(4) . .
N12 C41 C40 108.5(5) . .
C42 C41 C40 110.8(5) . .
N12 C41 H41 109.4 . .
C42 C41 H41 109.4 . .
C40 C41 H41 109.4 . .
C47 C48 C47 119.6(6) 3_565 .
C47 C48 H48 120.2 3_565 .
C47 C48 H48 120.2 . .
N3 C40 C45 107.7(5) . .
N3 C40 C41 107.9(5) . .
C45 C40 C41 109.9(5) . .
N3 C40 H40 110.4 . .
C45 C40 H40 110.4 . .
C41 C40 H40 110.4 . .
C31 C26 C27 118.7(6) . .
C31 C26 C25 120.0(6) . .
C27 C26 C25 121.0(6) . .
N4 C9 C4 108.9(5) . .
N4 C9 C8 108.6(5) . .
C4 C9 C8 110.6(5) . .
N4 C9 H9 109.6 . .
C4 C9 H9 109.6 . .
C8 C9 H9 109.6 . .
N9 C65 C61 124.8(5) . .
N9 C65 H65 117.6 . .
C61 C65 H65 117.6 . .
C64 C63 C62 119.4(5) . .
C64 C63 C66 120.6(5) . .
C62 C63 C66 119.9(5) . .
N3 C39 C30 123.0(6) . .
N3 C39 H39 118.5 . .
C30 C39 H39 118.5 . .
C13 C12 C11 122.0(6) . .
C13 C12 H12 119.0 . .
C11 C12 H12 119.0 . .
N8 C66 C63 120.9(5) . .
N8 C66 H66 119.6 . .
C63 C66 H66 119.6 . .
N7 C18 C13 122.9(6) . .
N7 C18 H18 118.6 . .
C13 C18 H18 118.6 . .
C12 C13 C14 118.6(6) . .
C12 C13 C18 120.3(7) . .
C14 C13 C18 121.0(6) . .
N1 C33 C34 110.2(6) . .
N1 C33 C38 108.4(5) . .
C34 C33 C38 112.0(6) . .
N1 C33 H33 108.7 . .
C34 C33 H33 108.7 . .
C38 C33 H33 108.7 . .
C65 N9 C68 117.1(5) . 3
C49 C50 C49 118.5(6) . 3
C49 C50 C51 120.4(6) . .
C49 C50 C51 121.1(6) 3 .
C26 C31 C30 120.2(5) . .
C26 C31 H31 119.9 . .
C30 C31 H31 119.9 . .
C36 C37 C38 110.7(6) . .
C36 C37 H37A 109.5 . .
C38 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
C38 C37 H37B 109.5 . .
H37A C37 H37B 108.1 . .
N11 C51 C50 123.2(5) . .
N11 C51 H51 118.4 . .
C50 C51 H51 118.4 . .
N2 C25 C26 122.6(6) . .
N2 C25 H25 118.7 . .
C26 C25 H25 118.7 . .
C6 C5 C4 110.8(5) . .
C6 C5 H5A 109.5 . .
C4 C5 H5A 109.5 . .
C6 C5 H5B 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 108.1 . .
N11 C52 C57 108.7(4) . .
N11 C52 C53 108.2(5) . .
C57 C52 C53 111.5(5) . .
N11 C52 H52 109.5 . .
C57 C52 H52 109.5 . .
C53 C52 H52 109.5 . .
C51 N11 C52 118.6(5) . .
C43 C42 C41 111.4(5) . .
C43 C42 H42A 109.4 . .
C41 C42 H42A 109.4 . .
C43 C42 H42B 109.4 . .
C41 C42 H42B 109.4 . .
H42A C42 H42B 108.0 . .
C16 C15 C14 119.4(7) . .
C16 C15 C17 120.3(7) . .
C14 C15 C17 120.3(7) . .
N9 C68 C69 111.0(5) 2 .
N9 C68 C67 107.1(4) 2 .
C69 C68 C67 109.7(4) . .
N9 C68 H68 109.7 2 .
C69 C68 H68 109.7 . .
C67 C68 H68 109.7 . .
N6 C20 C19 109.0(6) 3_665 .
N6 C20 C21 108.0(6) 3_665 .
C19 C20 C21 111.5(6) . .
N6 C20 H20 109.4 3_665 .
C19 C20 H20 109.4 . .
C21 C20 H20 109.4 . .
C40 C45 C44 112.3(5) . .
C40 C45 H45A 109.1 . .
C44 C45 H45A 109.1 . .
C40 C45 H45B 109.1 . .
C44 C45 H45B 109.1 . .
H45A C45 H45B 107.9 . .
N7 C19 C20 107.4(5) . .
N7 C19 C24 109.5(6) . .
C20 C19 C24 111.4(6) . .
N7 C19 H19 109.5 . .
C20 C19 H19 109.5 . .
C24 C19 H19 109.5 . .
C50 C49 C50 121.5(6) . 2
C50 C49 H49 119.3 . .
C50 C49 H49 119.3 2 .
C15 C16 C11 121.5(6) . .
C15 C16 H16 119.3 . .
C11 C16 H16 119.3 . .
C30 C29 C28 120.9(5) . .
C30 C29 H29 119.6 . .
C28 C29 H29 119.6 . .
N10 C57 C52 107.7(5) . .
N10 C57 C56 106.4(5) . .
C52 C57 C56 111.6(5) . .
N10 C57 H57 110.3 . .
C52 C57 H57 110.3 . .
C56 C57 H57 110.3 . .
N12 C46 C47 124.1(6) . .
N12 C46 H46 117.9 . .
C47 C46 H46 117.9 . .
N2 C38 C33 109.8(5) 3_565 .
N2 C38 C37 109.5(6) 3_565 .
C33 C38 C37 109.6(5) . .
N2 C38 H38 109.3 3_565 .
C33 C38 H38 109.3 . .
C37 C38 H38 109.3 . .
C18 N7 C19 119.5(5) . .
C52 C53 C54 110.2(5) . .
C52 C53 H53A 109.6 . .
C54 C53 H53A 109.6 . .
C52 C53 H53B 109.6 . .
C54 C53 H53B 109.6 . .
H53A C53 H53B 108.1 . .
C59 C60 C61 121.7(5) . .
C59 C60 H60 119.1 . .
C61 C60 H60 119.1 . .
C9 C8 C7 109.8(5) . .
C9 C8 H8A 109.7 . .
C7 C8 H8A 109.7 . .
C9 C8 H8B 109.7 . .
C7 C8 H8B 109.7 . .
H8A C8 H8B 108.2 . .
N4 C10 C11 123.5(6) . .
N4 C10 H10 118.3 . .
C11 C10 H10 118.3 . .
C57 C56 C55 110.0(5) . .
C57 C56 H56A 109.7 . .
C55 C56 H56A 109.7 . .
C57 C56 H56B 109.7 . .
C55 C56 H56B 109.7 . .
H56A C56 H56B 108.2 . .
C17 N6 C20 117.8(6) . 2_655
C33 C34 C35 110.5(7) . .
C33 C34 H34A 109.6 . .
C35 C34 H34A 109.6 . .
C33 C34 H34B 109.6 . .
C35 C34 H34B 109.6 . .
H34A C34 H34B 108.1 . .
C7 C6 C5 110.9(7) . .
C7 C6 H6A 109.5 . .
C5 C6 H6A 109.5 . .
C7 C6 H6B 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 108.1 . .
C6 C7 C8 110.8(6) . .
C6 C7 H7A 109.5 . .
C8 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
C8 C7 H7B 109.5 . .
H7A C7 H7B 108.1 . .
C35 C36 C37 110.2(8) . .
C35 C36 H36A 109.6 . .
C37 C36 H36A 109.6 . .
C35 C36 H36B 109.6 . .
C37 C36 H36B 109.6 . .
H36A C36 H36B 108.1 . .
C43 C44 C45 110.4(6) . .
C43 C44 H44A 109.6 . .
C45 C44 H44A 109.6 . .
C43 C44 H44B 109.6 . .
C45 C44 H44B 109.6 . .
H44A C44 H44B 108.1 . .
C44 C43 C42 110.4(7) . .
C44 C43 H43A 109.6 . .
C42 C43 H43A 109.6 . .
C44 C43 H43B 109.6 . .
C42 C43 H43B 109.6 . .
H43A C43 H43B 108.1 . .
C71 C72 C67 110.4(5) . .
C71 C72 H72A 109.6 . .
C67 C72 H72A 109.6 . .
C71 C72 H72B 109.6 . .
C67 C72 H72B 109.6 . .
H72A C72 H72B 108.1 . .
C22 C21 C20 109.4(7) . .
C22 C21 H21A 109.8 . .
C20 C21 H21A 109.8 . .
C22 C21 H21B 109.8 . .
C20 C21 H21B 109.8 . .
H21A C21 H21B 108.2 . .
C70 C71 C72 110.4(5) . .
C70 C71 H71A 109.6 . .
C72 C71 H71A 109.6 . .
C70 C71 H71B 109.6 . .
C72 C71 H71B 109.6 . .
H71A C71 H71B 108.1 . .
C23 C24 C19 110.9(7) . .
C23 C24 H24A 109.5 . .
C19 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
C19 C24 H24B 109.5 . .
H24A C24 H24B 108.0 . .
C12 C11 C16 117.8(6) . .
C12 C11 C10 119.8(7) . .
C16 C11 C10 122.4(6) . .
C71 C70 C69 109.6(5) . .
C71 C70 H70A 109.8 . .
C69 C70 H70A 109.8 . .
C71 C70 H70B 109.8 . .
C69 C70 H70B 109.8 . .
H70A C70 H70B 108.2 . .
N10 C58 C59 121.8(6) . .
N10 C58 H58 119.1 . .
C59 C58 H58 119.1 . .
C36 C35 C34 111.7(8) . .
C36 C35 H35A 109.3 . .
C34 C35 H35A 109.3 . .
C36 C35 H35B 109.3 . .
C34 C35 H35B 109.3 . .
H35A C35 H35B 107.9 . .
C68 C69 C70 112.5(5) . .
C68 C69 H69A 109.1 . .
C70 C69 H69A 109.1 . .
C68 C69 H69B 109.1 . .
C70 C69 H69B 109.1 . .
H69A C69 H69B 107.8 . .
C22 C23 C24 111.2(8) . .
C22 C23 H23A 109.4 . .
C24 C23 H23A 109.4 . .
C22 C23 H23B 109.4 . .
C24 C23 H23B 109.4 . .
H23A C23 H23B 108.0 . .
C54 C55 C56 110.6(7) . .
C54 C55 H55A 109.5 . .
C56 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
C56 C55 H55B 109.5 . .
H55A C55 H55B 108.1 . .
C55 C54 C53 111.1(7) . .
C55 C54 H54A 109.4 . .
C53 C54 H54A 109.4 . .
C55 C54 H54B 109.4 . .
C53 C54 H54B 109.4 . .
H54A C54 H54B 108.0 . .
C23 C22 C21 111.8(8) . .
C23 C22 H22A 109.3 . .
C21 C22 H22A 109.3 . .
C23 C22 H22B 109.3 . .
C21 C22 H22B 109.3 . .
H22A C22 H22B 107.9 . .
N6 C17 C15 122.6(6) . .
N6 C17 H17 118.7 . .
C15 C17 H17 118.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N5 C3 1.243(6) .
N5 C4 1.455(6) .
C4 C9 1.527(7) .
C4 C5 1.529(8) .
C4 H4 1.0000 .
C2 C1 1.375(6) 2_655
C2 C1 1.399(6) .
C2 C3 1.462(7) .
N8 C66 1.238(6) .
N8 C67 1.460(6) .
N4 C10 1.253(7) .
N4 C9 1.455(7) .
C64 C63 1.372(7) .
C64 C59 1.393(7) .
C64 H64 0.9500 .
C27 C28 1.347(7) .
C27 C26 1.392(7) .
C27 H27 0.9500 .
N3 C39 1.251(6) .
N3 C40 1.449(7) .
N12 C46 1.252(6) .
N12 C41 1.454(7) .
C47 C48 1.374(7) 2_665
C47 C48 1.397(6) .
C47 C46 1.470(7) .
C30 C29 1.381(7) .
C30 C31 1.398(7) .
C30 C39 1.487(8) .
N1 C32 1.242(7) .
N1 C33 1.465(7) .
C14 C15 1.385(8) .
C14 C13 1.385(8) .
C14 H14 0.9500 .
C1 C2 1.374(6) 3_665
C1 H1 0.9500 .
C32 C28 1.458(8) .
C32 H32 0.9500 .
C28 C29 1.394(7) .
C61 C62 1.379(7) .
C61 C60 1.403(7) .
C61 C65 1.444(7) .
C59 C60 1.381(7) .
C59 C58 1.492(8) .
C62 C63 1.384(7) .
C62 H62 0.9500 .
C3 H3 0.9500 .
C67 C68 1.529(7) .
C67 C72 1.533(7) .
C67 H67 1.0000 .
N2 C25 1.261(7) .
N2 C38 1.452(7) 2_665
N10 C58 1.242(6) .
N10 C57 1.471(7) .
C41 C42 1.529(7) .
C41 C40 1.531(7) .
C41 H41 1.0000 .
C48 C47 1.374(7) 3_565
C48 H48 0.9500 .
C40 C45 1.514(8) .
C40 H40 1.0000 .
C26 C31 1.379(7) .
C26 C25 1.478(8) .
C9 C8 1.536(8) .
C9 H9 1.0000 .
C65 N9 1.249(6) .
C65 H65 0.9500 .
C63 C66 1.489(7) .
C39 H39 0.9500 .
C12 C13 1.376(8) .
C12 C11 1.381(8) .
C12 H12 0.9500 .
C66 H66 0.9500 .
C18 N7 1.241(7) .
C18 C13 1.469(8) .
C18 H18 0.9500 .
C33 C34 1.515(9) .
C33 C38 1.518(8) .
C33 H33 1.0000 .
N9 C68 1.457(6) 3
C50 C49 1.365(6) .
C50 C49 1.397(6) 3
C50 C51 1.463(7) .
C31 H31 0.9500 .
C37 C36 1.523(10) .
C37 C38 1.546(8) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C51 N11 1.269(6) .
C51 H51 0.9500 .
C25 H25 0.9500 .
C5 C6 1.500(9) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C52 N11 1.469(6) .
C52 C57 1.503(7) .
C52 C53 1.508(7) .
C52 H52 1.0000 .
C42 C43 1.519(9) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C15 C16 1.362(8) .
C15 C17 1.491(9) .
C68 N9 1.457(6) 2
C68 C69 1.502(7) .
C68 H68 1.0000 .
C20 N6 1.452(8) 3_665
C20 C19 1.511(9) .
C20 C21 1.556(9) .
C20 H20 1.0000 .
C45 C44 1.516(9) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C19 N7 1.458(7) .
C19 C24 1.522(9) .
C19 H19 1.0000 .
C49 C50 1.397(6) 2
C49 H49 0.9500 .
C16 C11 1.397(8) .
C16 H16 0.9500 .
C29 H29 0.9500 .
C57 C56 1.519(8) .
C57 H57 1.0000 .
C46 H46 0.9500 .
C38 N2 1.452(7) 3_565
C38 H38 1.0000 .
C53 C54 1.519(9) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C60 H60 0.9500 .
C8 C7 1.535(10) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C10 C11 1.454(8) .
C10 H10 0.9500 .
C56 C55 1.534(10) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
N6 C17 1.243(7) .
N6 C20 1.452(8) 2_655
C34 C35 1.544(10) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C6 C7 1.495(11) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C36 C35 1.500(12) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C44 C43 1.492(11) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C72 C71 1.514(8) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C21 C22 1.535(12) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C71 C70 1.512(9) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C24 C23 1.511(11) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C70 C69 1.524(9) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C58 H58 0.9500 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C23 C22 1.483(13) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C55 C54 1.478(12) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C17 H17 0.9500 .
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
C3 N5 C4 C9 121.3(6) . .
C3 N5 C4 C5 -117.2(6) . .
C1 C2 C1 C2 0.9(10) 2_655 3_665
C3 C2 C1 C2 179.5(4) . 3_665
C33 N1 C32 C28 176.9(5) . .
C26 C27 C28 C29 0.6(8) . .
C26 C27 C28 C32 176.9(5) . .
N1 C32 C28 C27 -164.8(6) . .
N1 C32 C28 C29 11.4(9) . .
C63 C64 C59 C60 -0.7(8) . .
C63 C64 C59 C58 -177.3(5) . .
C60 C61 C62 C63 -3.9(8) . .
C65 C61 C62 C63 175.1(5) . .
C4 N5 C3 C2 179.6(5) . .
C1 C2 C3 N5 -174.8(5) 2_655 .
C1 C2 C3 N5 6.6(8) . .
C66 N8 C67 C68 118.6(5) . .
C66 N8 C67 C72 -121.8(5) . .
C46 N12 C41 C42 -119.7(6) . .
C46 N12 C41 C40 119.3(5) . .
C48 C47 C48 C47 0.1(10) 2_665 3_565
C46 C47 C48 C47 178.4(3) . 3_565
C39 N3 C40 C45 -117.3(6) . .
C39 N3 C40 C41 124.0(6) . .
N12 C41 C40 N3 -68.7(6) . .
C42 C41 C40 N3 171.2(5) . .
N12 C41 C40 C45 174.0(5) . .
C42 C41 C40 C45 53.9(7) . .
C28 C27 C26 C31 -0.2(8) . .
C28 C27 C26 C25 -175.3(5) . .
C10 N4 C9 C4 122.0(6) . .
C10 N4 C9 C8 -117.5(6) . .
N5 C4 C9 N4 -68.8(6) . .
C5 C4 C9 N4 172.5(5) . .
N5 C4 C9 C8 172.0(5) . .
C5 C4 C9 C8 53.3(7) . .
C62 C61 C65 N9 -168.5(5) . .
C60 C61 C65 N9 10.5(8) . .
C59 C64 C63 C62 -1.2(8) . .
C59 C64 C63 C66 176.6(5) . .
C61 C62 C63 C64 3.6(8) . .
C61 C62 C63 C66 -174.2(5) . .
C40 N3 C39 C30 175.6(5) . .
C29 C30 C39 N3 -166.9(5) . .
C31 C30 C39 N3 5.2(8) . .
C67 N8 C66 C63 178.6(5) . .
C64 C63 C66 N8 -169.7(5) . .
C62 C63 C66 N8 8.1(8) . .
C11 C12 C13 C14 1.2(9) . .
C11 C12 C13 C18 -174.9(6) . .
C15 C14 C13 C12 -2.8(9) . .
C15 C14 C13 C18 173.3(6) . .
N7 C18 C13 C12 11.5(10) . .
N7 C18 C13 C14 -164.5(6) . .
C32 N1 C33 C34 -121.1(7) . .
C32 N1 C33 C38 115.9(6) . .
C61 C65 N9 C68 177.2(5) . 3
C27 C26 C31 C30 0.0(8) . .
C25 C26 C31 C30 175.1(5) . .
C29 C30 C31 C26 -0.2(8) . .
C39 C30 C31 C26 -172.5(5) . .
C49 C50 C51 N11 -174.6(5) . .
C49 C50 C51 N11 5.8(7) 3 .
C38 N2 C25 C26 -177.0(5) 2_665 .
C31 C26 C25 N2 -164.9(5) . .
C27 C26 C25 N2 10.1(8) . .
N5 C4 C5 C6 -172.9(7) . .
C9 C4 C5 C6 -54.2(9) . .
C50 C51 N11 C52 -178.7(4) . .
C57 C52 N11 C51 125.5(5) . .
C53 C52 N11 C51 -113.3(6) . .
N12 C41 C42 C43 -175.2(7) . .
C40 C41 C42 C43 -55.5(8) . .
C13 C14 C15 C16 3.4(9) . .
C13 C14 C15 C17 -177.1(5) . .
N8 C67 C68 N9 -64.9(5) . 2
C72 C67 C68 N9 176.9(4) . 2
N8 C67 C68 C69 174.6(5) . .
C72 C67 C68 C69 56.4(6) . .
N3 C40 C45 C44 -173.0(7) . .
C41 C40 C45 C44 -55.6(8) . .
N6 C20 C19 N7 -66.5(6) 3_665 .
C21 C20 C19 N7 174.4(6) . .
N6 C20 C19 C24 173.6(5) 3_665 .
C21 C20 C19 C24 54.5(8) . .
C49 C50 C49 C50 0.3(9) 3 2
C51 C50 C49 C50 -179.3(3) . 2
C14 C15 C16 C11 -2.4(9) . .
C17 C15 C16 C11 178.0(6) . .
C31 C30 C29 C28 0.5(8) . .
C39 C30 C29 C28 172.6(5) . .
C27 C28 C29 C30 -0.7(8) . .
C32 C28 C29 C30 -177.0(5) . .
C58 N10 C57 C52 125.6(6) . .
C58 N10 C57 C56 -114.5(6) . .
N11 C52 C57 N10 -69.1(6) . .
C53 C52 C57 N10 171.6(5) . .
N11 C52 C57 C56 174.4(5) . .
C53 C52 C57 C56 55.2(7) . .
C41 N12 C46 C47 -176.5(4) . .
C48 C47 C46 N12 -172.4(5) 2_665 .
C48 C47 C46 N12 9.3(8) . .
N1 C33 C38 N2 -61.4(7) . 3_565
C34 C33 C38 N2 176.8(6) . 3_565
N1 C33 C38 C37 178.3(6) . .
C34 C33 C38 C37 56.5(8) . .
C36 C37 C38 N2 -178.1(7) . 3_565
C36 C37 C38 C33 -57.5(8) . .
C13 C18 N7 C19 -179.6(6) . .
C20 C19 N7 C18 114.6(7) . .
C24 C19 N7 C18 -124.4(7) . .
N11 C52 C53 C54 -175.1(7) . .
C57 C52 C53 C54 -55.6(9) . .
C64 C59 C60 C61 0.2(8) . .
C58 C59 C60 C61 176.9(5) . .
C62 C61 C60 C59 2.0(8) . .
C65 C61 C60 C59 -177.0(5) . .
N4 C9 C8 C7 -174.0(6) . .
C4 C9 C8 C7 -54.6(8) . .
C9 N4 C10 C11 177.9(5) . .
N10 C57 C56 C55 -172.0(7) . .
C52 C57 C56 C55 -54.8(9) . .
N1 C33 C34 C35 -176.0(8) . .
C38 C33 C34 C35 -55.1(9) . .
C4 C5 C6 C7 57.2(10) . .
C5 C6 C7 C8 -60.1(10) . .
C9 C8 C7 C6 58.5(9) . .
C38 C37 C36 C35 58.3(10) . .
C40 C45 C44 C43 58.0(10) . .
C45 C44 C43 C42 -57.8(9) . .
C41 C42 C43 C44 57.5(9) . .
N8 C67 C72 C71 -177.2(5) . .
C68 C67 C72 C71 -58.2(6) . .
N6 C20 C21 C22 -173.5(8) 3_665 .
C19 C20 C21 C22 -53.8(9) . .
C67 C72 C71 C70 59.0(7) . .
N7 C19 C24 C23 -174.3(8) . .
C20 C19 C24 C23 -55.7(9) . .
C13 C12 C11 C16 -0.3(9) . .
C13 C12 C11 C10 177.1(6) . .
C15 C16 C11 C12 0.9(9) . .
C15 C16 C11 C10 -176.5(6) . .
N4 C10 C11 C12 -167.5(6) . .
N4 C10 C11 C16 9.8(10) . .
C72 C71 C70 C69 -57.4(8) . .
C57 N10 C58 C59 179.0(5) . .
C60 C59 C58 N10 -174.7(6) . .
C64 C59 C58 N10 1.9(9) . .
C37 C36 C35 C34 -57.0(12) . .
C33 C34 C35 C36 55.3(12) . .
N9 C68 C69 C70 -174.9(5) 2 .
C67 C68 C69 C70 -56.8(7) . .
C71 C70 C69 C68 57.3(8) . .
C19 C24 C23 C22 57.5(11) . .
C57 C56 C55 C54 56.7(10) . .
C56 C55 C54 C53 -58.6(10) . .
C52 C53 C54 C55 57.9(10) . .
C24 C23 C22 C21 -58.4(12) . .
C20 C21 C22 C23 55.8(11) . .
C20 N6 C17 C15 180.0(6) 2_655 .
C16 C15 C17 N6 -165.8(7) . .
C14 C15 C17 N6 14.7(9) . .
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1 PubChem 139185330
