#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/00/4500071.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_4500071
loop_
_publ_author_name
'Dominic Laliberté,'
'Thierry Maris'
'Eric Demers'
'Fatima Helzy'
'Mathieu Arseneault'
'James D. Wuest'
_publ_section_title
;
 Molecular Tectonics. Hydrogen-Bonded Networks Built from Tetra- and
 Hexaanilines
;
_journal_name_full               'Cryst. Growth & Design'
_journal_page_first              1451
_journal_page_last               1456
_journal_paper_doi               10.1021/cg049566f
_journal_volume                  5
_journal_year                    2005
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_sum            'C26 H24.667 N4 O0.333'
_chemical_formula_weight         398.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.103(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   32.9270(17)
_cell_length_b                   9.330(7)
_cell_length_c                   21.448(3)
_cell_measurement_reflns_used    9466
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      15.00
_cell_volume                     6506(5)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Smart 6000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Montel 200 optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.081
_diffrn_reflns_av_sigmaI/netI    0.0905
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            70888
_diffrn_reflns_theta_full        69.39
_diffrn_reflns_theta_max         69.39
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        1.65
_diffrn_standards_interval_time  1440
_diffrn_standards_number         253
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  0.9700
_exptl_absorpt_correction_T_min  0.9300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         11980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0837
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0893P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1889
_refine_ls_wR_factor_ref         0.1907
_reflns_number_gt                6341
_reflns_number_total             11980
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           jiw744
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4500071
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.35007(8) -0.2505(4) 0.24187(13) 0.1615(13) Uani 1 1 d .
H1A H 0.3703 -0.1935 0.2597 0.242 Uiso 1 1 d R
H1B H 0.3603 -0.3327 0.2340 0.242 Uiso 1 1 d R
N2 N 0.21878(10) 0.3873(4) 0.26194(12) 0.1592(12) Uani 1 1 d .
H2A H 0.2014 0.3377 0.2790 0.239 Uiso 1 1 d R
H2B H 0.2092 0.4761 0.2553 0.239 Uiso 1 1 d R
N3 N 0.17290(8) 0.5018(3) -0.17788(10) 0.1146(8) Uani 1 1 d .
H3A H 0.1915 0.5680 -0.1832 0.172 Uiso 1 1 d R
H3B H 0.1511 0.5444 -0.1690 0.172 Uiso 1 1 d R
N4 N 0.25652(11) -0.3045(3) -0.20877(13) 0.1519(11) Uani 1 1 d .
H4A H 0.2806 -0.2960 -0.2224 0.228 Uiso 1 1 d R
H4B H 0.2366 -0.2701 -0.2378 0.228 Uiso 1 1 d R
C1 C 0.26003(7) 0.0075(3) 0.02070(11) 0.0764(6) Uani 1 1 d .
C2 C 0.23975(7) 0.1324(3) 0.02646(10) 0.0765(6) Uani 1 1 d .
C3 C 0.28487(8) -0.0594(3) 0.07610(12) 0.0871(7) Uani 1 1 d .
C4 C 0.28073(9) -0.2053(3) 0.08932(15) 0.1015(8) Uani 1 1 d .
H4 H 0.2629 -0.2621 0.0618 0.122 Uiso 1 1 calc .
C5 C 0.30306(11) -0.2657(3) 0.14329(17) 0.1174(10) Uani 1 1 d .
H5 H 0.2993 -0.3621 0.1517 0.141 Uiso 1 1 calc .
C6 C 0.33070(10) -0.1871(5) 0.18485(15) 0.1178(10) Uani 1 1 d .
C7 C 0.33576(8) -0.0434(4) 0.17267(14) 0.1076(9) Uani 1 1 d .
H7 H 0.3537 0.0125 0.2005 0.129 Uiso 1 1 calc .
C8 C 0.31367(8) 0.0167(3) 0.11831(13) 0.0957(8) Uani 1 1 d .
H8 H 0.3183 0.1124 0.1096 0.115 Uiso 1 1 calc .
C9 C 0.23447(7) 0.1996(3) 0.08838(11) 0.0790(6) Uani 1 1 d .
C10 C 0.22440(8) 0.1178(3) 0.13811(12) 0.0928(7) Uani 1 1 d .
H10 H 0.2212 0.0193 0.1328 0.111 Uiso 1 1 calc .
C11 C 0.21894(9) 0.1778(4) 0.19492(13) 0.1050(9) Uani 1 1 d .
H11 H 0.2124 0.1200 0.2272 0.126 Uiso 1 1 calc .
C12 C 0.22324(9) 0.3247(4) 0.20380(15) 0.1103(10) Uani 1 1 d .
C13 C 0.23322(9) 0.4085(3) 0.15414(17) 0.1084(9) Uani 1 1 d .
H13 H 0.2362 0.5072 0.1591 0.130 Uiso 1 1 calc .
C14 C 0.23853(8) 0.3460(3) 0.09894(13) 0.0927(7) Uani 1 1 d .
H14 H 0.2452 0.4038 0.0667 0.111 Uiso 1 1 calc .
C15 C 0.22202(7) 0.2228(2) -0.02922(11) 0.0737(6) Uani 1 1 d .
C20 C 0.18091(7) 0.2623(3) -0.03830(11) 0.0805(6) Uani 1 1 d .
H20 H 0.1638 0.2266 -0.0113 0.097 Uiso 1 1 calc .
C19 C 0.16476(7) 0.3539(3) -0.08673(12) 0.0851(7) Uani 1 1 d .
H19 H 0.1369 0.3769 -0.0922 0.102 Uiso 1 1 calc .
C18 C 0.18903(8) 0.4116(3) -0.12690(12) 0.0869(7) Uani 1 1 d .
C17 C 0.23022(9) 0.3730(3) -0.11766(13) 0.0977(8) Uani 1 1 d .
H17 H 0.2475 0.4111 -0.1438 0.117 Uiso 1 1 calc .
C16 C 0.24597(7) 0.2785(3) -0.07009(12) 0.0870(7) Uani 1 1 d .
H16 H 0.2735 0.2522 -0.0658 0.104 Uiso 1 1 calc .
C21 C 0.25868(7) -0.0676(2) -0.04094(11) 0.0790(6) Uani 1 1 d .
C26 C 0.22300(8) -0.0846(3) -0.08390(12) 0.0830(6) Uani 1 1 d .
H26 H 0.1988 -0.0434 -0.0752 0.100 Uiso 1 1 calc .
C25 C 0.22219(10) -0.1601(3) -0.13879(12) 0.0977(8) Uani 1 1 d .
H25 H 0.1976 -0.1694 -0.1666 0.117 Uiso 1 1 calc .
C24 C 0.25810(11) -0.2234(3) -0.15337(14) 0.1040(9) Uani 1 1 d .
C23 C 0.29350(11) -0.2050(4) -0.10967(18) 0.1223(10) Uani 1 1 d .
H23 H 0.3180 -0.2438 -0.1184 0.147 Uiso 1 1 calc .
C22 C 0.29390(8) -0.1321(3) -0.05429(14) 0.1066(9) Uani 1 1 d .
H22 H 0.3181 -0.1261 -0.0255 0.128 Uiso 1 1 calc .
N5 N 0.46530(9) 0.4200(2) 0.61415(11) 0.1230(8) Uani 1 1 d .
H5A H 0.4801 0.3594 0.5961 0.184 Uiso 1 1 d R
H5B H 0.4420 0.3778 0.6204 0.184 Uiso 1 1 d R
N6 N 0.40094(13) 1.1384(4) 0.73646(13) 0.1780(14) Uani 1 1 d .
H6A H 0.3883 1.0685 0.7541 0.267 Uiso 1 1 d R
H6B H 0.4269 1.1454 0.7558 0.267 Uiso 1 1 d R
N7 N 0.31810(9) 1.4259(3) 0.30147(13) 0.1441(10) Uani 1 1 d .
H7A H 0.2924 1.4363 0.3089 0.216 Uiso 1 1 d R
H7B H 0.3177 1.3930 0.2624 0.216 Uiso 1 1 d R
N8 N 0.47110(10) 0.8207(4) 0.21370(11) 0.1583(12) Uani 1 1 d .
H8A H 0.4637 0.8945 0.1881 0.237 Uiso 1 1 d R
H8B H 0.4598 0.7407 0.1962 0.237 Uiso 1 1 d R
C27 C 0.42526(6) 0.9076(2) 0.45767(10) 0.0715(6) Uani 1 1 d .
C28 C 0.40444(6) 1.0225(2) 0.47444(10) 0.0714(6) Uani 1 1 d .
C47 C 0.43495(7) 0.8886(3) 0.39199(11) 0.0789(6) Uani 1 1 d .
C48 C 0.43460(9) 0.7525(3) 0.36447(12) 0.0936(8) Uani 1 1 d .
H48 H 0.4269 0.6743 0.3868 0.112 Uiso 1 1 calc .
C49 C 0.44520(10) 0.7295(4) 0.30541(14) 0.1105(10) Uani 1 1 d .
H49 H 0.4443 0.6376 0.2884 0.133 Uiso 1 1 calc .
C50 C 0.45719(9) 0.8443(4) 0.27181(12) 0.1008(8) Uani 1 1 d .
C51 C 0.45765(8) 0.9786(3) 0.29786(13) 0.0984(8) Uani 1 1 d .
H51 H 0.4655 1.0563 0.2753 0.118 Uiso 1 1 calc .
C52 C 0.44686(8) 1.0015(3) 0.35638(12) 0.0863(7) Uani 1 1 d .
H52 H 0.4475 1.0941 0.3725 0.104 Uiso 1 1 calc .
C29 C 0.43742(7) 0.7855(2) 0.50202(10) 0.0689(5) Uani 1 1 d .
C30 C 0.40743(7) 0.7109(3) 0.52728(12) 0.0841(7) Uani 1 1 d .
H30 H 0.3806 0.7452 0.5203 0.101 Uiso 1 1 calc .
C31 C 0.41602(9) 0.5891(3) 0.56194(12) 0.0925(7) Uani 1 1 d .
H31 H 0.3950 0.5401 0.5771 0.111 Uiso 1 1 calc .
C32 C 0.45609(10) 0.5381(3) 0.57458(11) 0.0891(7) Uani 1 1 d .
C33 C 0.48689(9) 0.6164(3) 0.55212(12) 0.0954(8) Uani 1 1 d .
H33 H 0.5142 0.5876 0.5623 0.114 Uiso 1 1 calc .
C34 C 0.47731(7) 0.7366(3) 0.51479(11) 0.0789(6) Uani 1 1 d .
H34 H 0.4980 0.7846 0.4983 0.095 Uiso 1 1 calc .
C35 C 0.40336(7) 1.0522(2) 0.54337(11) 0.0747(6) Uani 1 1 d .
C36 C 0.43834(8) 1.0497(3) 0.58812(11) 0.0821(6) Uani 1 1 d .
H36 H 0.4635 1.0284 0.5757 0.099 Uiso 1 1 calc .
C37 C 0.43689(10) 1.0786(3) 0.65193(13) 0.1032(8) Uani 1 1 d .
H37 H 0.4612 1.0776 0.6808 0.124 Uiso 1 1 calc .
C38 C 0.40109(14) 1.1077(3) 0.67239(15) 0.1163(10) Uani 1 1 d .
C39 C 0.36523(12) 1.1100(3) 0.62834(19) 0.1215(11) Uani 1 1 d .
H39 H 0.3402 1.1294 0.6413 0.146 Uiso 1 1 calc .
C40 C 0.36671(9) 1.0838(3) 0.56555(14) 0.1044(9) Uani 1 1 d .
H40 H 0.3424 1.0872 0.5368 0.125 Uiso 1 1 calc .
C41 C 0.38236(7) 1.1275(3) 0.43015(11) 0.0774(6) Uani 1 1 d .
C42 C 0.35479(7) 1.0821(3) 0.37670(12) 0.0876(7) Uani 1 1 d .
H42 H 0.3511 0.9844 0.3690 0.105 Uiso 1 1 calc .
C43 C 0.33323(8) 1.1781(4) 0.33570(12) 0.0965(8) Uani 1 1 d .
H43 H 0.3147 1.1450 0.3014 0.116 Uiso 1 1 calc .
C44 C 0.33888(9) 1.3252(4) 0.34509(14) 0.0984(8) Uani 1 1 d .
C45 C 0.36586(9) 1.3717(3) 0.39754(15) 0.0984(8) Uani 1 1 d .
H45 H 0.3700 1.4694 0.4046 0.118 Uiso 1 1 calc .
C46 C 0.38663(7) 1.2738(3) 0.43932(12) 0.0867(7) Uani 1 1 d .
H46 H 0.4040 1.3074 0.4747 0.104 Uiso 1 1 calc .
N9 N 0.08616(9) 0.3503(3) 0.73784(10) 0.1248(8) Uani 1 1 d .
H9A H 0.1126 0.3529 0.7550 0.187 Uiso 1 1 d R
H9B H 0.0723 0.4159 0.7561 0.187 Uiso 1 1 d R
N10 N 0.12636(7) 1.0801(2) 0.60254(9) 0.0959(6) Uani 1 1 d .
H10A H 0.1038 1.1261 0.6058 0.144 Uiso 1 1 d R
H10B H 0.1432 1.1379 0.5857 0.144 Uiso 1 1 d R
N11 N 0.11880(12) 0.6855(4) 0.19991(12) 0.1753(15) Uani 1 1 d .
H11A H 0.1442 0.7209 0.2039 0.263 Uiso 1 1 d R
H11B H 0.1174 0.6050 0.1774 0.263 Uiso 1 1 d R
N12 N -0.00893(8) 0.0185(3) 0.31090(13) 0.1329(10) Uani 1 1 d .
H12A H -0.0346 0.0448 0.2957 0.199 Uiso 1 1 d R
H12B H 0.0049 0.0039 0.2791 0.199 Uiso 1 1 d R
C54 C 0.08663(7) 0.5827(2) 0.44978(11) 0.0736(6) Uani 1 1 d .
C53 C 0.07162(6) 0.4607(2) 0.47182(10) 0.0717(6) Uani 1 1 d .
C67 C 0.09331(7) 0.6036(2) 0.38294(10) 0.0702(6) Uani 1 1 d .
C68 C 0.08374(8) 0.7331(3) 0.35255(12) 0.0920(8) Uani 1 1 d .
H68 H 0.0719 0.8051 0.3737 0.110 Uiso 1 1 calc R
C69 C 0.09109(10) 0.7584(3) 0.29291(14) 0.1055(9) Uani 1 1 d .
H69 H 0.0836 0.8461 0.2739 0.127 Uiso 1 1 calc .
C70 C 0.10986(10) 0.6542(4) 0.25954(11) 0.1033(9) Uani 1 1 d .
C71 C 0.11879(8) 0.5243(3) 0.28898(12) 0.0893(7) Uani 1 1 d .
H71 H 0.1304 0.4518 0.2678 0.107 Uiso 1 1 calc .
C72 C 0.11091(7) 0.4994(2) 0.34921(11) 0.0760(6) Uani 1 1 d .
H72 H 0.1175 0.4107 0.3678 0.091 Uiso 1 1 calc .
C61 C 0.09771(7) 0.7108(2) 0.49152(10) 0.0704(6) Uani 1 1 d .
C66 C 0.13587(7) 0.7747(3) 0.49536(11) 0.0803(6) Uani 1 1 d .
H66 H 0.1554 0.7350 0.4735 0.096 Uiso 1 1 calc .
C65 C 0.14567(7) 0.8978(3) 0.53144(11) 0.0800(6) Uani 1 1 d .
H65 H 0.1717 0.9381 0.5343 0.096 Uiso 1 1 calc .
C64 C 0.11690(8) 0.9595(2) 0.56278(10) 0.0735(6) Uani 1 1 d .
C63 C 0.07845(7) 0.8995(3) 0.55779(11) 0.0815(6) Uani 1 1 d .
H63 H 0.0585 0.9429 0.5776 0.098 Uiso 1 1 calc .
C62 C 0.06929(7) 0.7753(2) 0.52351(11) 0.0763(6) Uani 1 1 d .
H62 H 0.0434 0.7340 0.5219 0.092 Uiso 1 1 calc .
C55 C 0.07444(7) 0.4340(2) 0.54129(10) 0.0727(6) Uani 1 1 d .
C60 C 0.04262(8) 0.3757(3) 0.56903(12) 0.0892(7) Uani 1 1 d .
H60 H 0.0180 0.3521 0.5434 0.107 Uiso 1 1 calc .
C59 C 0.04628(9) 0.3522(3) 0.63251(14) 0.0953(8) Uani 1 1 d .
H59 H 0.0238 0.3168 0.6489 0.114 Uiso 1 1 calc .
C58 C 0.08265(10) 0.3796(3) 0.67335(12) 0.0887(7) Uani 1 1 d .
C57 C 0.11425(9) 0.4326(3) 0.64725(12) 0.0934(8) Uani 1 1 d .
H57 H 0.1391 0.4526 0.6730 0.112 Uiso 1 1 calc .
C56 C 0.11045(7) 0.4581(3) 0.58269(11) 0.0807(6) Uani 1 1 d .
H56 H 0.1332 0.4929 0.5666 0.097 Uiso 1 1 calc .
C73 C 0.05093(7) 0.3459(3) 0.42870(10) 0.0746(6) Uani 1 1 d .
C78 C 0.02513(7) 0.3769(3) 0.37278(12) 0.0879(7) Uani 1 1 d .
H78 H 0.0208 0.4721 0.3606 0.105 Uiso 1 1 calc .
C77 C 0.00559(8) 0.2692(3) 0.33444(12) 0.0939(8) Uani 1 1 d .
H77 H -0.0112 0.2949 0.2971 0.113 Uiso 1 1 calc .
C76 C 0.01007(8) 0.1282(3) 0.34933(13) 0.0927(7) Uani 1 1 d .
C75 C 0.03541(9) 0.0945(3) 0.40584(14) 0.0955(8) Uani 1 1 d .
H75 H 0.0389 -0.0007 0.4184 0.115 Uiso 1 1 calc .
C74 C 0.05545(7) 0.2023(3) 0.44348(11) 0.0794(6) Uani 1 1 d .
H74 H 0.0727 0.1765 0.4804 0.095 Uiso 1 1 calc .
O80 O 0.19409(15) 0.7699(5) 0.1893(2) 0.281(2) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0000 '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 0.0311 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0000 '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_publ_flag
C6 N1 H1A 109 ?
C6 N1 H1B 109.7 ?
H1A N1 H1B 109.1 ?
C12 N2 H2A 108.9 ?
C12 N2 H2B 109.2 ?
H2A N2 H2B 109.1 ?
C18 N3 H3A 109.3 ?
C18 N3 H3B 108.9 ?
H3A N3 H3B 108.8 ?
C24 N4 H4A 108.4 ?
C24 N4 H4B 108.8 ?
H4A N4 H4B 109.5 ?
C2 C1 C3 120.6(2) y
C2 C1 C21 122.5(2) y
C3 C1 C21 116.9(2) y
C1 C2 C9 124.4(2) y
C1 C2 C15 123.0(2) y
C9 C2 C15 112.6(2) y
C8 C3 C4 116.1(2) y
C8 C3 C1 122.8(2) y
C4 C3 C1 121.1(2) y
C5 C4 C3 120.5(3) y
C5 C4 H4 119.8 ?
C3 C4 H4 119.8 ?
C6 C5 C4 122.1(3) y
C6 C5 H5 119 ?
C4 C5 H5 119 ?
C7 C6 C5 118.7(3) y
C7 C6 N1 121.2(4) y
C5 C6 N1 119.8(4) y
C6 C7 C8 119.1(3) y
C6 C7 H7 120.4 ?
C8 C7 H7 120.4 ?
C7 C8 C3 123.4(3) y
C7 C8 H8 118.3 ?
C3 C8 H8 118.3 ?
C14 C9 C10 116.3(2) y
C14 C9 C2 122.2(2) y
C10 C9 C2 121.5(2) y
C11 C10 C9 122.3(3) y
C11 C10 H10 118.9 ?
C9 C10 H10 118.9 ?
C10 C11 C12 119.8(3) y
C10 C11 H11 120.1 ?
C12 C11 H11 120.1 ?
C11 C12 C13 118.5(3) y
C11 C12 N2 120.6(4) y
C13 C12 N2 120.8(4) y
C14 C13 C12 120.1(3) y
C14 C13 H13 119.9 ?
C12 C13 H13 119.9 ?
C13 C14 C9 122.9(3) y
C13 C14 H14 118.5 ?
C9 C14 H14 118.5 ?
C16 C15 C20 117.2(2) y
C16 C15 C2 122.0(2) y
C20 C15 C2 120.6(2) y
C19 C20 C15 121.3(2) y
C19 C20 H20 119.3 ?
C15 C20 H20 119.3 ?
C18 C19 C20 121.3(2) y
C18 C19 H19 119.3 ?
C20 C19 H19 119.3 ?
C19 C18 C17 117.5(2) y
C19 C18 N3 122.2(2) y
C17 C18 N3 120.3(2) y
C16 C17 C18 120.9(2) y
C16 C17 H17 119.5 ?
C18 C17 H17 119.5 ?
C15 C16 C17 121.7(2) y
C15 C16 H16 119.1 ?
C17 C16 H16 119.1 ?
C22 C21 C26 117.8(2) y
C22 C21 C1 118.8(2) y
C26 C21 C1 123.2(2) y
C25 C26 C21 122.1(2) y
C25 C26 H26 119 ?
C21 C26 H26 119 ?
C26 C25 C24 120.5(3) y
C26 C25 H25 119.8 ?
C24 C25 H25 119.8 ?
C23 C24 C25 116.5(3) y
C23 C24 N4 123.7(3) y
C25 C24 N4 119.8(3) y
C22 C23 C24 122.7(3) y
C22 C23 H23 118.6 ?
C24 C23 H23 118.6 ?
C23 C22 C21 120.4(3) y
C23 C22 H22 119.8 ?
C21 C22 H22 119.8 ?
C32 N5 H5A 108.9 ?
C32 N5 H5B 109.4 ?
H5A N5 H5B 109.4 ?
C38 N6 H6A 110 ?
C38 N6 H6B 108.6 ?
H6A N6 H6B 109.5 ?
C44 N7 H7A 109.1 ?
C44 N7 H7B 109 ?
H7A N7 H7B 109.5 ?
C50 N8 H8A 109.2 ?
C50 N8 H8B 109.4 ?
H8A N8 H8B 109.5 ?
C28 C27 C29 122.0(2) y
C28 C27 C47 122.3(2) y
C29 C27 C47 115.50(19) y
C27 C28 C41 125.1(2) y
C27 C28 C35 119.83(19) y
C41 C28 C35 115.1(2) y
C52 C47 C48 116.0(2) y
C52 C47 C27 123.0(2) y
C48 C47 C27 120.9(2) y
C49 C48 C47 122.7(3) y
C49 C48 H48 118.7 ?
C47 C48 H48 118.7 ?
C48 C49 C50 119.5(3) y
C48 C49 H49 120.3 ?
C50 C49 H49 120.3 ?
C51 C50 C49 118.7(3) y
C51 C50 N8 121.2(3) y
C49 C50 N8 119.9(3) y
C52 C51 C50 121.8(3) y
C52 C51 H51 119.1 ?
C50 C51 H51 119.1 ?
C51 C52 C47 121.3(3) y
C51 C52 H52 119.4 ?
C47 C52 H52 119.4 ?
C34 C29 C30 118.2(2) y
C34 C29 C27 122.0(2) y
C30 C29 C27 119.6(2) y
C31 C30 C29 122.2(2) y
C31 C30 H30 118.9 ?
C29 C30 H30 118.9 ?
C30 C31 C32 120.1(2) y
C30 C31 H31 120 ?
C32 C31 H31 120 ?
C31 C32 N5 119.9(3) y
C31 C32 C33 118.2(2) y
N5 C32 C33 121.6(3) y
C34 C33 C32 120.8(2) y
C34 C33 H33 119.6 ?
C32 C33 H33 119.6 ?
C29 C34 C33 120.4(2) y
C29 C34 H34 119.8 ?
C33 C34 H34 119.8 ?
C36 C35 C40 116.0(2) y
C36 C35 C28 122.2(2) y
C40 C35 C28 121.8(2) y
C35 C36 C37 121.5(2) y
C35 C36 H36 119.2 ?
C37 C36 H36 119.2 ?
C38 C37 C36 121.5(3) y
C38 C37 H37 119.3 ?
C36 C37 H37 119.3 ?
C37 C38 C39 118.3(3) y
C37 C38 N6 119.9(4) y
C39 C38 N6 121.8(4) y
C40 C39 C38 120.3(3) y
C40 C39 H39 119.9 ?
C38 C39 H39 119.9 ?
C39 C40 C35 122.5(3) y
C39 C40 H40 118.8 ?
C35 C40 H40 118.8 ?
C46 C41 C42 116.8(2) y
C46 C41 C28 122.4(2) y
C42 C41 C28 120.8(2) y
C43 C42 C41 121.7(3) y
C43 C42 H42 119.2 ?
C41 C42 H42 119.2 ?
C42 C43 C44 120.4(3) y
C42 C43 H43 119.8 ?
C44 C43 H43 119.8 ?
C45 C44 C43 118.6(2) y
C45 C44 N7 120.4(3) y
C43 C44 N7 121.0(3) y
C46 C45 C44 120.4(3) y
C46 C45 H45 119.8 ?
C44 C45 H45 119.8 ?
C45 C46 C41 122.1(2) y
C45 C46 H46 119 ?
C41 C46 H46 119 ?
C58 N9 H9A 109.1 ?
C58 N9 H9B 109.5 ?
H9A N9 H9B 109.5 ?
C64 N10 H10A 109.3 ?
C64 N10 H10B 109.2 ?
H10A N10 H10B 109.2 ?
C70 N11 H11A 108.8 ?
C70 N11 H11B 108.8 ?
H11A N11 H11B 109.5 ?
C76 N12 H12A 108.9 ?
C76 N12 H12B 109.2 ?
H12A N12 H12B 109.5 ?
C53 C54 C67 124.04(19) y
C53 C54 C61 121.8(2) y
C67 C54 C61 114.13(19) y
C54 C53 C55 121.15(19) y
C54 C53 C73 122.5(2) y
C55 C53 C73 116.32(19) y
C68 C67 C72 116.5(2) y
C68 C67 C54 120.5(2) y
C72 C67 C54 122.94(19) y
C69 C68 C67 122.2(3) y
C69 C68 H68 118.9 ?
C67 C68 H68 118.9 ?
C68 C69 C70 121.1(2) y
C68 C69 H69 119.5 ?
C70 C69 H69 119.5 ?
C71 C70 N11 123.1(3) y
C71 C70 C69 117.0(2) y
N11 C70 C69 119.8(3) y
C72 C71 C70 121.3(2) y
C72 C71 H71 119.3 ?
C70 C71 H71 119.3 ?
C71 C72 C67 121.8(2) y
C71 C72 H72 119.1 ?
C67 C72 H72 119.1 ?
C62 C61 C66 117.58(19) y
C62 C61 C54 121.47(19) y
C66 C61 C54 120.8(2) y
C61 C66 C65 121.2(2) y
C61 C66 H66 119.4 ?
C65 C66 H66 119.4 ?
C64 C65 C66 120.0(2) y
C64 C65 H65 120 ?
C66 C65 H65 120 ?
C63 C64 C65 119.4(2) y
C63 C64 N10 118.9(2) y
C65 C64 N10 121.7(2) y
C64 C63 C62 120.3(2) y
C64 C63 H63 119.8 ?
C62 C63 H63 119.8 ?
C63 C62 C61 121.5(2) y
C63 C62 H62 119.3 ?
C61 C62 H62 119.3 ?
C56 C55 C60 114.5(2) y
C56 C55 C53 121.6(2) y
C60 C55 C53 123.8(2) y
C59 C60 C55 122.3(2) y
C59 C60 H60 118.9 ?
C55 C60 H60 118.9 ?
C60 C59 C58 122.0(2) y
C60 C59 H59 119 ?
C58 C59 H59 119 ?
C57 C58 C59 116.7(2) y
C57 C58 N9 122.2(3) y
C59 C58 N9 121.1(3) y
C58 C57 C56 121.4(2) y
C58 C57 H57 119.3 ?
C56 C57 H57 119.3 ?
C55 C56 C57 123.0(2) y
C55 C56 H56 118.5 ?
C57 C56 H56 118.5 ?
C74 C73 C78 115.5(2) y
C74 C73 C53 121.9(2) y
C78 C73 C53 122.6(2) y
C73 C78 C77 121.6(2) y
C73 C78 H78 119.2 ?
C77 C78 H78 119.2 ?
C76 C77 C78 122.6(2) y
C76 C77 H77 118.7 ?
C78 C77 H77 118.7 ?
C77 C76 C75 116.8(2) y
C77 C76 N12 123.3(3) y
C75 C76 N12 119.9(3) y
C74 C75 C76 120.4(2) y
C74 C75 H75 119.8 ?
C76 C75 H75 119.8 ?
C73 C74 C75 123.1(2) y
C73 C74 H74 118.5 ?
C75 C74 H74 118.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C6 1.416(4) y
N1 H1a 0.89 ?
N1 H1b 0.8645 ?
N2 C12 1.405(4) y
N2 H2a 0.8605 ?
N2 H2b 0.89 ?
N3 C18 1.415(3) y
N3 H3a 0.89 ?
N3 H3b 0.8685 ?
N4 C24 1.403(4) y
N4 H4a 0.89 ?
N4 H4b 0.89 ?
C1 C2 1.359(3) y
C1 C3 1.471(3) y
C1 C21 1.491(3) y
C2 C9 1.503(3) y
C2 C15 1.502(3) y
C3 C8 1.397(4) y
C3 C4 1.401(4) y
C4 C5 1.389(4) y
C4 H4 0.93 ?
C5 C6 1.380(5) y
C5 H5 0.93 ?
C6 C7 1.382(5) y
C7 C8 1.391(4) y
C7 H7 0.93 ?
C8 H8 0.93 ?
C9 C14 1.388(4) y
C9 C10 1.394(3) y
C10 C11 1.378(4) y
C10 H10 0.93 ?
C11 C12 1.388(5) y
C11 H11 0.93 ?
C12 C13 1.401(4) y
C13 C14 1.356(4) y
C13 H13 0.93 ?
C14 H14 0.93 ?
C15 C16 1.371(3) y
C15 C20 1.387(3) y
C20 C19 1.385(3) y
C20 H20 0.93 ?
C19 C18 1.374(3) y
C19 H19 0.93 ?
C18 C17 1.387(3) y
C17 C16 1.385(3) y
C17 H17 0.93 ?
C16 H16 0.93 ?
C21 C22 1.376(3) y
C21 C26 1.383(3) y
C26 C25 1.369(3) y
C26 H26 0.93 ?
C25 C24 1.401(4) y
C25 H25 0.93 ?
C24 C23 1.386(4) y
C23 C22 1.367(4) y
C23 H23 0.93 ?
C22 H22 0.93 ?
N5 C32 1.394(3) y
N5 H5a 0.8751 ?
N5 H5b 0.89 ?
N6 C38 1.405(4) y
N6 H6a 0.89 ?
N6 H6b 0.89 ?
N7 C44 1.422(3) y
N7 H7a 0.89 ?
N7 H7b 0.89 ?
N8 C50 1.412(3) y
N8 H8a 0.89 ?
N8 H8b 0.89 ?
C27 C28 1.352(3) y
C27 C29 1.498(3) y
C27 C47 1.503(3) y
C28 C41 1.474(3) y
C28 C35 1.510(3) y
C47 C52 1.393(3) y
C47 C48 1.400(4) y
C48 C49 1.383(4) y
C48 H48 0.93 ?
C49 C50 1.382(4) y
C49 H49 0.93 ?
C50 C51 1.371(4) y
C51 C52 1.374(4) y
C51 H51 0.93 ?
C52 H52 0.93 ?
C29 C34 1.376(3) y
C29 C30 1.386(3) y
C30 C31 1.363(4) y
C30 H30 0.93 ?
C31 C32 1.389(4) y
C31 H31 0.93 ?
C32 C33 1.396(4) y
C33 C34 1.385(3) y
C33 H33 0.93 ?
C34 H34 0.93 ?
C35 C36 1.378(3) y
C35 C40 1.397(3) y
C36 C37 1.403(4) y
C36 H36 0.93 ?
C37 C38 1.349(4) y
C37 H37 0.93 ?
C38 C39 1.391(5) y
C39 C40 1.377(4) y
C39 H39 0.93 ?
C40 H40 0.93 ?
C41 C46 1.383(4) y
C41 C42 1.411(3) y
C42 C43 1.372(4) y
C42 H42 0.93 ?
C43 C44 1.395(4) y
C43 H43 0.93 ?
C44 C45 1.388(4) y
C45 C46 1.383(3) y
C45 H45 0.93 ?
C46 H46 0.93 ?
N9 C58 1.397(3) y
N9 H9a 0.89 ?
N9 H9b 0.89 ?
N10 C64 1.416(3) y
N10 H10a 0.8713 ?
N10 H10b 0.89 ?
N11 C70 1.388(3) y
N11 H11a 0.89 ?
N11 H11b 0.89 ?
N12 C76 1.398(3) y
N12 H12a 0.89 ?
N12 H12b 0.89 ?
C54 C53 1.356(3) y
C54 C67 1.497(3) y
C54 C61 1.503(3) y
C53 C55 1.499(3) y
C53 C73 1.506(3) y
C67 C68 1.385(3) y
C67 C72 1.391(3) y
C68 C69 1.360(4) y
C68 H68 0.93 ?
C69 C70 1.407(4) y
C69 H69 0.93 ?
C70 C71 1.377(4) y
C71 C72 1.377(3) y
C71 H71 0.93 ?
C72 H72 0.93 ?
C61 C62 1.383(3) y
C61 C66 1.382(3) y
C66 C65 1.394(3) y
C66 H66 0.93 ?
C65 C64 1.372(3) y
C65 H65 0.93 ?
C64 C63 1.373(3) y
C63 C62 1.380(3) y
C63 H63 0.93 ?
C62 H62 0.93 ?
C55 C56 1.382(3) y
C55 C60 1.394(3) y
C60 C59 1.365(3) y
C60 H60 0.93 ?
C59 C58 1.391(4) y
C59 H59 0.93 ?
C58 C57 1.351(4) y
C57 C56 1.391(3) y
C57 H57 0.93 ?
C56 H56 0.93 ?
C73 C74 1.379(3) y
C73 C78 1.386(3) y
C78 C77 1.390(4) y
C78 H78 0.93 ?
C77 C76 1.357(4) y
C77 H77 0.93 ?
C76 C75 1.394(4) y
C75 C74 1.390(3) y
C75 H75 0.93 ?
C74 H74 0.93 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3A N4 0.89 2.58 3.444(4) 163.3 1_565
N4 H4A N1 0.89 2.56 3.450(4) 175.1 4
N4 H4B O80 0.89 1.93 2.772(6) 158.3 4_565
N6 H6A N7 0.89 2.67 3.309(5) 129.7 4_586
N7 H7A N2 0.89 2.52 3.266(4) 142.3 1_565
N8 H8A N5 0.89 2.35 3.212(4) 162 4_575
N9 H9A N3 0.89 2.65 3.433(4) 146.9 1_556
N11 H11A O80 0.89 1.78 2.645(6) 163.1 .
N11 H11B N10 0.89 2.41 3.275(4) 165 4_575
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_publ_flag
C3 C1 C2 C9 -10.8(4) y
C21 C1 C2 C9 169.6(2) y
C3 C1 C2 C15 165.7(2) y
C21 C1 C2 C15 -13.8(4) y
C2 C1 C3 C8 -48.7(3) y
C21 C1 C3 C8 130.9(3) y
C2 C1 C3 C4 131.4(3) y
C21 C1 C3 C4 -49.1(3) y
C8 C3 C4 C5 2.9(4) y
C1 C3 C4 C5 -177.1(3) y
C3 C4 C5 C6 -1.7(5) y
C4 C5 C6 C7 1.0(5) y
C4 C5 C6 N1 174.6(3) y
C5 C6 C7 C8 -1.5(5) y
N1 C6 C7 C8 -175.1(3) y
C6 C7 C8 C3 3.0(4) y
C4 C3 C8 C7 -3.6(4) y
C1 C3 C8 C7 176.4(2) y
C1 C2 C9 C14 138.4(3) y
C15 C2 C9 C14 -38.5(3) y
C1 C2 C9 C10 -42.8(3) y
C15 C2 C9 C10 140.3(2) y
C14 C9 C10 C11 -0.4(4) y
C2 C9 C10 C11 -179.2(2) y
C9 C10 C11 C12 0.4(4) y
C10 C11 C12 C13 -0.2(4) y
C10 C11 C12 N2 -178.5(3) y
C11 C12 C13 C14 -0.1(4) y
N2 C12 C13 C14 178.2(3) y
C12 C13 C14 C9 0.1(4) y
C10 C9 C14 C13 0.1(4) y
C2 C9 C14 C13 178.9(2) y
C1 C2 C15 C16 -59.4(3) y
C9 C2 C15 C16 117.5(2) y
C1 C2 C15 C20 125.7(3) y
C9 C2 C15 C20 -57.4(3) y
C16 C15 C20 C19 0.2(4) y
C2 C15 C20 C19 175.3(2) y
C15 C20 C19 C18 -1.4(4) y
C20 C19 C18 C17 0.9(4) y
C20 C19 C18 N3 178.0(2) y
C19 C18 C17 C16 0.7(4) y
N3 C18 C17 C16 -176.4(2) y
C20 C15 C16 C17 1.5(4) y
C2 C15 C16 C17 -173.6(2) y
C18 C17 C16 C15 -2.0(4) y
C2 C1 C21 C22 141.4(3) y
C3 C1 C21 C22 -38.1(3) y
C2 C1 C21 C26 -43.3(3) y
C3 C1 C21 C26 137.2(2) y
C22 C21 C26 C25 -1.3(4) y
C1 C21 C26 C25 -176.7(2) y
C21 C26 C25 C24 0.0(4) y
C26 C25 C24 C23 0.0(4) y
C26 C25 C24 N4 177.8(3) y
C25 C24 C23 C22 1.5(5) y
N4 C24 C23 C22 -176.3(3) y
C24 C23 C22 C21 -2.9(5) y
C26 C21 C22 C23 2.7(4) y
C1 C21 C22 C23 178.3(3) y
C29 C27 C28 C41 -163.6(2) y
C47 C27 C28 C41 11.7(3) y
C29 C27 C28 C35 17.6(3) y
C47 C27 C28 C35 -167.1(2) y
C28 C27 C47 C52 39.6(3) y
C29 C27 C47 C52 -144.8(2) y
C28 C27 C47 C48 -144.0(2) y
C29 C27 C47 C48 31.6(3) y
C52 C47 C48 C49 -0.2(4) y
C27 C47 C48 C49 -176.9(2) y
C47 C48 C49 C50 0.8(4) y
C48 C49 C50 C51 -0.9(4) y
C48 C49 C50 N8 175.1(3) y
C49 C50 C51 C52 0.5(4) y
N8 C50 C51 C52 -175.5(3) y
C50 C51 C52 C47 0.1(4) y
C48 C47 C52 C51 -0.2(4) y
C27 C47 C52 C51 176.4(2) y
C28 C27 C29 C34 -127.5(2) y
C47 C27 C29 C34 56.9(3) y
C28 C27 C29 C30 57.9(3) y
C47 C27 C29 C30 -117.7(2) y
C34 C29 C30 C31 -2.5(4) y
C27 C29 C30 C31 172.3(2) y
C29 C30 C31 C32 1.9(4) y
C30 C31 C32 N5 175.0(2) y
C30 C31 C32 C33 1.4(4) y
C31 C32 C33 C34 -4.1(4) y
N5 C32 C33 C34 -177.6(2) y
C30 C29 C34 C33 -0.2(4) y
C27 C29 C34 C33 -174.9(2) y
C32 C33 C34 C29 3.6(4) y
C27 C28 C35 C36 47.5(3) y
C41 C28 C35 C36 -131.4(2) y
C27 C28 C35 C40 -132.5(3) y
C41 C28 C35 C40 48.6(3) y
C40 C35 C36 C37 -0.5(4) y
C28 C35 C36 C37 179.5(2) y
C35 C36 C37 C38 1.1(4) y
C36 C37 C38 C39 -0.7(5) y
C36 C37 C38 N6 -178.9(3) y
C37 C38 C39 C40 -0.3(5) y
N6 C38 C39 C40 177.9(3) y
C38 C39 C40 C35 0.9(5) y
C36 C35 C40 C39 -0.5(4) y
C28 C35 C40 C39 179.5(3) y
C27 C28 C41 C46 -132.7(3) y
C35 C28 C41 C46 46.2(3) y
C27 C28 C41 C42 49.0(3) y
C35 C28 C41 C42 -132.2(2) y
C46 C41 C42 C43 0.0(4) y
C28 C41 C42 C43 178.5(2) y
C41 C42 C43 C44 1.6(4) y
C42 C43 C44 C45 -1.7(4) y
C42 C43 C44 N7 177.2(3) y
C43 C44 C45 C46 0.1(4) y
N7 C44 C45 C46 -178.8(3) y
C44 C45 C46 C41 1.6(4) y
C42 C41 C46 C45 -1.7(4) y
C28 C41 C46 C45 179.9(2) y
C67 C54 C53 C55 166.1(2) y
C61 C54 C53 C55 -14.4(3) y
C67 C54 C53 C73 -14.6(3) y
C61 C54 C53 C73 164.83(19) y
C53 C54 C67 C68 139.7(2) y
C61 C54 C67 C68 -39.8(3) y
C53 C54 C67 C72 -43.5(3) y
C61 C54 C67 C72 137.1(2) y
C72 C67 C68 C69 -0.1(4) y
C54 C67 C68 C69 177.0(2) y
C67 C68 C69 C70 -1.5(4) y
C68 C69 C70 C71 2.6(4) y
C68 C69 C70 N11 -176.9(3) y
N11 C70 C71 C72 177.4(3) y
C69 C70 C71 C72 -2.1(4) y
C70 C71 C72 C67 0.5(4) y
C68 C67 C72 C71 0.6(3) y
C54 C67 C72 C71 -176.3(2) y
C53 C54 C61 C62 -56.9(3) y
C67 C54 C61 C62 122.5(2) y
C53 C54 C61 C66 128.1(2) y
C67 C54 C61 C66 -52.4(3) y
C62 C61 C66 C65 1.6(3) y
C54 C61 C66 C65 176.7(2) y
C61 C66 C65 C64 -1.5(4) y
C66 C65 C64 C63 -0.5(3) y
C66 C65 C64 N10 176.6(2) y
C65 C64 C63 C62 2.4(3) y
N10 C64 C63 C62 -174.8(2) y
C64 C63 C62 C61 -2.4(4) y
C66 C61 C62 C63 0.4(3) y
C54 C61 C62 C63 -174.7(2) y
C54 C53 C55 C56 -46.0(3) y
C73 C53 C55 C56 134.6(2) y
C54 C53 C55 C60 138.0(2) y
C73 C53 C55 C60 -41.3(3) y
C56 C55 C60 C59 3.5(4) y
C53 C55 C60 C59 179.7(2) y
C55 C60 C59 C58 -2.6(4) y
C60 C59 C58 C57 0.8(4) y
C60 C59 C58 N9 -177.9(3) y
C59 C58 C57 C56 -0.1(4) y
N9 C58 C57 C56 178.5(2) y
C60 C55 C56 C57 -2.8(3) y
C53 C55 C56 C57 -179.1(2) y
C58 C57 C56 C55 1.3(4) y
C54 C53 C73 C74 144.1(2) y
C55 C53 C73 C74 -36.6(3) y
C54 C53 C73 C78 -38.1(3) y
C55 C53 C73 C78 141.2(2) y
C74 C73 C78 C77 -0.5(4) y
C53 C73 C78 C77 -178.4(2) y
C73 C78 C77 C76 0.7(4) y
C78 C77 C76 C75 0.3(4) y
C78 C77 C76 N12 -179.1(3) y
C77 C76 C75 C74 -1.4(4) y
N12 C76 C75 C74 178.0(2) y
C78 C73 C74 C75 -0.7(4) y
C53 C73 C74 C75 177.3(2) y
C76 C75 C74 C73 1.6(4) y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30661272
