#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:40:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180349 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/18/7201888.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_7201888
loop_
_publ_author_name
'Kato, Shin-ichiro'
'Nakagaki, Takeshi'
'Shimasaki, Toshiaki'
'Shinmyozu, Teruo'
_publ_section_title
;
 Molecular tubes and capsules : Part III. The first X-ray
 crystallographic evidence of a cyclic aniline trimer via
 self-complementary N--H⋯π interactions: the aniline inclusion
 both inside and outside the macrocyclic cavity
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              483
_journal_paper_doi               10.1039/b718306b
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C110 H120 N11 O12'
_chemical_formula_weight         1788.17
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.720(6)
_cell_angle_beta                 91.127(8)
_cell_angle_gamma                102.965(8)
_cell_formula_units_Z            1
_cell_length_a                   10.817(2)
_cell_length_b                   14.977(3)
_cell_length_c                   15.724(2)
_cell_measurement_temperature    123(2)
_cell_volume                     2434.1(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_molecular_graphics    'ORTEP 3 for windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-HR'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37658
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.9944
_exptl_absorpt_correction_T_min  0.9611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             953
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         11125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0631P)²+1.0228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                8638
_reflns_number_total             11172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718306b.txt
_cod_data_source_block           aniline
_cod_database_code               7201888
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.27745(13) 1.09710(10) 0.54486(10) 0.0266(3) Uani 1 1 d . . .
C2 C -0.34081(14) 1.04523(11) 0.61034(10) 0.0282(3) Uani 1 1 d . . .
O1 O -0.41491(11) 0.96969(8) 0.59888(8) 0.0363(3) Uani 1 1 d . . .
N1 N -0.29418(12) 1.10048(9) 0.69146(8) 0.0284(3) Uani 1 1 d . . .
C3 C -0.34240(15) 1.08328(12) 0.77413(10) 0.0316(3) Uani 1 1 d . . .
H1 H -0.4314 1.0464 0.7640 0.038 Uiso 1 1 calc R . .
H2 H -0.3427 1.1439 0.8121 0.038 Uiso 1 1 calc R . .
C4 C -0.20052(14) 1.17857(11) 0.68398(10) 0.0274(3) Uani 1 1 d . . .
O2 O -0.14097(11) 1.23505(8) 0.74465(7) 0.0352(3) Uani 1 1 d . . .
C5 C -0.19077(14) 1.17645(10) 0.58929(9) 0.0263(3) Uani 1 1 d . . .
C6 C -0.11517(14) 1.24006(10) 0.54743(10) 0.0270(3) Uani 1 1 d . . .
H3 H -0.0547 1.2932 0.5777 0.032 Uiso 1 1 calc R . .
C7 C -0.13451(14) 1.22020(10) 0.45798(9) 0.0263(3) Uani 1 1 d . . .
C8 C -0.06976(15) 1.27122(10) 0.39219(9) 0.0280(3) Uani 1 1 d . . .
O3 O 0.01749(11) 1.33968(8) 0.40331(7) 0.0361(3) Uani 1 1 d . . .
N2 N -0.12783(13) 1.22293(9) 0.31204(8) 0.0296(3) Uani 1 1 d . . .
C9 C -0.22190(15) 1.14394(11) 0.31945(10) 0.0290(3) Uani 1 1 d . . .
O4 O -0.28513(11) 1.09010(8) 0.25899(7) 0.0367(3) Uani 1 1 d . . .
C10 C -0.22414(14) 1.14234(10) 0.41380(10) 0.0270(3) Uani 1 1 d . . .
C11 C -0.29748(14) 1.07744(10) 0.45534(10) 0.0281(3) Uani 1 1 d . . .
H4 H -0.3569 1.0237 0.4249 0.034 Uiso 1 1 calc R . .
C12 C -0.08960(16) 1.24532(11) 0.22884(10) 0.0323(3) Uani 1 1 d . . .
H5 H -0.0400 1.3109 0.2382 0.039 Uiso 1 1 calc R . .
H6 H -0.1666 1.2401 0.1915 0.039 Uiso 1 1 calc R . .
C13 C -0.01069(14) 1.18219(10) 0.18256(9) 0.0269(3) Uani 1 1 d . A .
C14 C 0.00913(14) 1.18369(10) 0.09363(9) 0.0275(3) Uani 1 1 d . . .
C15 C 0.07957(14) 1.12824(10) 0.04710(9) 0.0264(3) Uani 1 1 d . A .
H7 H 0.0892 1.1284 -0.0128 0.032 Uiso 1 1 calc R . .
C16 C 0.13807(13) 1.07061(10) 0.08902(9) 0.0245(3) Uani 1 1 d . . .
C17 C 0.21644(13) 1.01502(10) 0.04467(9) 0.0262(3) Uani 1 1 d . A .
H8 H 0.2249 1.0115 -0.0158 0.031 Uiso 1 1 calc R . .
C18 C 0.27988(13) 0.96639(10) 0.08925(10) 0.0260(3) Uani 1 1 d . . .
C19 C 0.26600(14) 0.96822(10) 0.17937(10) 0.0267(3) Uani 1 1 d . . .
C20 C 0.18759(14) 1.01896(10) 0.22150(10) 0.0279(3) Uani 1 1 d . . .
H9 H 0.1764 1.0192 0.2813 0.034 Uiso 1 1 calc R A .
C21 C 0.12250(14) 1.07133(10) 0.17820(9) 0.0257(3) Uani 1 1 d . A .
C22 C 0.04531(14) 1.12710(10) 0.22287(10) 0.0281(3) Uani 1 1 d . . .
H10 H 0.0323 1.1260 0.2823 0.034 Uiso 1 1 calc R A .
O5 O -0.0412(3) 1.2488(2) 0.0635(2) 0.0301(6) Uani 0.753(4) 1 d P A 1
C23 C -0.0182(4) 1.2648(3) -0.0229(2) 0.0316(7) Uani 0.753(4) 1 d P A 1
H11 H -0.0641 1.2101 -0.0664 0.038 Uiso 0.753(4) 1 calc PR A 1
H12 H 0.0738 1.2753 -0.0322 0.038 Uiso 0.753(4) 1 calc PR A 1
C24 C -0.0656(2) 1.34991(16) -0.03136(15) 0.0387(6) Uani 0.753(4) 1 d P A 1
H13 H -0.0460 1.3650 -0.0890 0.046 Uiso 0.753(4) 1 calc PR A 1
H14 H -0.0188 1.4033 0.0130 0.046 Uiso 0.753(4) 1 calc PR A 1
C25 C -0.2064(3) 1.33917(19) -0.0212(2) 0.0515(7) Uani 0.753(4) 1 d P A 1
H15 H -0.2293 1.3089 0.0290 0.062 Uiso 0.753(4) 1 calc PR A 1
H16 H -0.2530 1.2968 -0.0735 0.062 Uiso 0.753(4) 1 calc PR A 1
C26 C -0.2524(5) 1.4326(3) -0.0076(3) 0.0817(13) Uani 0.753(4) 1 d P A 1
H17 H -0.3389 1.4223 0.0138 0.098 Uiso 0.753(4) 1 calc PR A 1
H18 H -0.1947 1.4807 0.0362 0.098 Uiso 0.753(4) 1 calc PR A 1
C27 C -0.2534(4) 1.4648(2) -0.0903(2) 0.0719(10) Uani 0.753(4) 1 d P A 1
H19 H -0.2986 1.4127 -0.1366 0.086 Uiso 0.753(4) 1 calc PR A 1
H20 H -0.1651 1.4856 -0.1066 0.086 Uiso 0.753(4) 1 calc PR A 1
C28 C -0.3209(6) 1.5467(4) -0.0811(4) 0.117(2) Uani 0.753(4) 1 d P A 1
H21 H -0.3199 1.5691 -0.1359 0.176 Uiso 0.753(4) 1 calc PR A 1
H22 H -0.2764 1.5977 -0.0347 0.176 Uiso 0.753(4) 1 calc PR A 1
H23 H -0.4090 1.5252 -0.0669 0.176 Uiso 0.753(4) 1 calc PR A 1
O6 O -0.0675(10) 1.2319(8) 0.0603(9) 0.026(2) Uiso 0.247(4) 1 d P A 2
C29 C -0.0505(10) 1.2465(8) -0.0264(8) 0.029(3) Uiso 0.247(4) 1 d P A 2
H24 H -0.0668 1.1859 -0.0677 0.034 Uiso 0.247(4) 1 calc PR A 2
H25 H 0.0375 1.2812 -0.0316 0.034 Uiso 0.247(4) 1 calc PR A 2
C30 C -0.1443(7) 1.3023(5) -0.0458(4) 0.0340(17) Uiso 0.247(4) 1 d P A 2
H26 H -0.2313 1.2667 -0.0392 0.041 Uiso 0.247(4) 1 calc PR A 2
H27 H -0.1391 1.3100 -0.1069 0.041 Uiso 0.247(4) 1 calc PR A 2
C31 C -0.1219(8) 1.3990(6) 0.0129(6) 0.050(2) Uiso 0.247(4) 1 d P A 2
H28 H -0.0335 1.4358 0.0137 0.060 Uiso 0.247(4) 1 calc PR A 2
H29 H -0.1464 1.3961 0.0729 0.060 Uiso 0.247(4) 1 calc PR A 2
C32 C -0.2253(11) 1.4368(8) -0.0442(8) 0.055(3) Uiso 0.247(4) 1 d P A 2
H30 H -0.1787 1.5010 -0.0470 0.066 Uiso 0.247(4) 1 calc PR A 2
H31 H -0.2253 1.4000 -0.1035 0.066 Uiso 0.247(4) 1 calc PR A 2
C33 C -0.3566(10) 1.4453(7) -0.0386(7) 0.067(3) Uiso 0.247(4) 1 d P A 2
H32 H -0.3847 1.4332 0.0185 0.081 Uiso 0.247(4) 1 calc PR A 2
H33 H -0.4096 1.3954 -0.0835 0.081 Uiso 0.247(4) 1 calc PR A 2
C34 C -0.3832(14) 1.5379(10) -0.0495(10) 0.081(4) Uiso 0.247(4) 1 d P A 2
H34 H -0.4750 1.5334 -0.0499 0.121 Uiso 0.247(4) 1 calc PR A 2
H35 H -0.3517 1.5529 -0.1044 0.121 Uiso 0.247(4) 1 calc PR A 2
H36 H -0.3402 1.5871 -0.0013 0.121 Uiso 0.247(4) 1 calc PR A 2
O7 O 0.36150(10) 0.91403(8) 0.05413(7) 0.0303(2) Uani 1 1 d . A .
C35 C 0.37109(15) 0.89870(11) -0.03844(10) 0.0295(3) Uani 1 1 d . . .
H37 H 0.4042 0.9588 -0.0570 0.035 Uiso 1 1 calc R A .
H38 H 0.2865 0.8693 -0.0686 0.035 Uiso 1 1 calc R . .
C36 C 0.46109(15) 0.83491(11) -0.06016(10) 0.0300(3) Uani 1 1 d . A .
H39 H 0.4274 0.7758 -0.0400 0.036 Uiso 1 1 calc R . .
H40 H 0.5446 0.8649 -0.0286 0.036 Uiso 1 1 calc R . .
C37 C 0.47954(15) 0.81285(11) -0.15708(10) 0.0322(3) Uani 1 1 d . . .
H41 H 0.3963 0.7818 -0.1885 0.039 Uiso 1 1 calc R A .
H42 H 0.5116 0.8720 -0.1774 0.039 Uiso 1 1 calc R . .
C38 C 0.57181(16) 0.75028(12) -0.17901(12) 0.0375(4) Uani 1 1 d . A .
H43 H 0.5395 0.6910 -0.1589 0.045 Uiso 1 1 calc R . .
H44 H 0.6548 0.7812 -0.1473 0.045 Uiso 1 1 calc R . .
C39 C 0.5914(2) 0.72838(16) -0.27538(14) 0.0589(6) Uani 1 1 d . . .
H45 H 0.6262 0.7874 -0.2953 0.071 Uiso 1 1 calc R A .
H46 H 0.5082 0.6989 -0.3074 0.071 Uiso 1 1 calc R . .
C40 C 0.6814(3) 0.6634(2) -0.2965(2) 0.0938(11) Uani 1 1 d . A .
H47 H 0.7628 0.6911 -0.2632 0.141 Uiso 1 1 calc R . .
H48 H 0.6951 0.6544 -0.3587 0.141 Uiso 1 1 calc R . .
H49 H 0.6440 0.6029 -0.2814 0.141 Uiso 1 1 calc R . .
N3 N -0.1650(3) 0.8519(3) 0.4140(2) 0.0397(7) Uani 0.50 1 d P B 1
H50 H -0.164(4) 0.848(3) 0.372(3) 0.030(12) Uiso 0.50 1 d P . .
H51 H -0.182(4) 0.806(3) 0.431(3) 0.038(12) Uiso 0.50 1 d P . .
C41 C -0.08551(18) 0.92126(14) 0.45242(14) 0.0454(5) Uani 1 1 d . . .
C42 C -0.01851(19) 0.99046(14) 0.41112(13) 0.0466(5) Uani 1 1 d . . .
H52 H -0.0310 0.9841 0.3501 0.056 Uiso 1 1 calc R . .
C43 C -0.06566(19) 0.93205(14) 0.54186(14) 0.0476(5) Uani 1 1 d . . .
H53 H -0.1105 0.8856 0.5708 0.057 Uiso 1 1 calc R . .
N4 N -0.13825(18) 0.67241(13) 0.20456(14) 0.0570(5) Uani 1 1 d . . .
H54 H -0.053(3) 0.6975(18) 0.2312(17) 0.077(8) Uiso 1 1 d . . .
H55 H -0.185(3) 0.617(2) 0.2219(19) 0.087(9) Uiso 1 1 d . . .
C44 C -0.20599(17) 0.73751(13) 0.19148(12) 0.0391(4) Uani 1 1 d . . .
C45 C -0.14434(17) 0.83071(12) 0.19536(11) 0.0361(4) Uani 1 1 d . . .
H56 H -0.0553 0.8503 0.2092 0.043 Uiso 1 1 calc R . .
C46 C -0.21156(18) 0.89484(13) 0.17919(11) 0.0389(4) Uani 1 1 d . . .
H57 H -0.1683 0.9582 0.1826 0.047 Uiso 1 1 calc R . .
C47 C -0.34092(18) 0.86776(14) 0.15809(12) 0.0433(4) Uani 1 1 d . . .
H58 H -0.3869 0.9121 0.1473 0.052 Uiso 1 1 calc R . .
C48 C -0.40216(18) 0.77569(15) 0.15291(14) 0.0489(5) Uani 1 1 d . . .
H59 H -0.4908 0.7563 0.1374 0.059 Uiso 1 1 calc R . .
C49 C -0.33670(18) 0.71084(14) 0.16990(14) 0.0488(5) Uani 1 1 d . . .
H60 H -0.3809 0.6478 0.1669 0.059 Uiso 1 1 calc R . .
N5 N -0.46653(18) 0.82679(12) 0.38994(17) 0.0555(5) Uani 1 1 d . . .
H61 H -0.401(3) 0.857(2) 0.437(2) 0.098(10) Uiso 1 1 d . . .
H62 H -0.433(3) 0.826(2) 0.335(2) 0.083(9) Uiso 1 1 d . . .
C50 C -0.54545(17) 0.74351(12) 0.40265(13) 0.0425(4) Uani 1 1 d . . .
C51 C -0.5588(2) 0.72376(14) 0.48597(14) 0.0499(5) Uani 1 1 d . . .
H63 H -0.5107 0.7659 0.5341 0.060 Uiso 1 1 calc R . .
C52 C -0.6419(2) 0.64308(14) 0.49850(14) 0.0530(5) Uani 1 1 d . . .
H64 H -0.6500 0.6301 0.5553 0.064 Uiso 1 1 calc R . .
C53 C -0.7135(2) 0.58096(14) 0.42908(15) 0.0526(5) Uani 1 1 d . . .
H65 H -0.7705 0.5257 0.4379 0.063 Uiso 1 1 calc R . .
C54 C -0.70045(19) 0.60070(13) 0.34662(14) 0.0483(5) Uani 1 1 d . . .
H66 H -0.7491 0.5585 0.2987 0.058 Uiso 1 1 calc R . .
C55 C -0.61760(18) 0.68090(13) 0.33323(13) 0.0426(4) Uani 1 1 d . . .
H67 H -0.6098 0.6934 0.2763 0.051 Uiso 1 1 calc R . .
N6 N -0.2568(3) 0.64995(17) 0.47170(16) 0.0526(7) Uani 0.787(5) 1 d P C 1
H68 H -0.337(3) 0.652(2) 0.487(2) 0.071(10) Uiso 0.787(5) 1 d P . .
H69 H -0.191(4) 0.650(3) 0.520(3) 0.097(12) Uiso 0.787(5) 1 d P C 1
C56 C -0.2562(5) 0.5800(4) 0.3993(3) 0.0387(10) Uani 0.787(5) 1 d P C 1
C57 C -0.3574(4) 0.5500(3) 0.3393(4) 0.0522(9) Uani 0.787(5) 1 d P C 1
H70 H -0.4318 0.5732 0.3488 0.063 Uiso 0.787(5) 1 calc PR C 1
C58 C -0.3513(6) 0.4851(3) 0.2640(3) 0.0581(13) Uani 0.787(5) 1 d P C 1
H71 H -0.4208 0.4660 0.2216 0.070 Uiso 0.787(5) 1 calc PR C 1
C59 C -0.2448(7) 0.4484(2) 0.2503(3) 0.0588(10) Uani 0.787(5) 1 d P C 1
H72 H -0.2409 0.4042 0.1992 0.071 Uiso 0.787(5) 1 calc PR C 1
C60 C -0.1434(4) 0.4775(3) 0.3132(3) 0.0473(9) Uani 0.787(5) 1 d P C 1
H73 H -0.0698 0.4530 0.3050 0.057 Uiso 0.787(5) 1 calc PR C 1
C61 C -0.1502(4) 0.5420(4) 0.3871(3) 0.0351(9) Uani 0.787(5) 1 d P C 1
H74 H -0.0817 0.5605 0.4302 0.042 Uiso 0.787(5) 1 calc PR C 1
N7 N -0.0428(7) 0.5335(5) 0.4168(5) 0.047(2) Uani 0.213(5) 1 d P C 2
H75 H -0.0269 0.5720 0.4674 0.057 Uiso 0.213(5) 1 calc PR C 2
H76 H 0.0152 0.5045 0.3950 0.057 Uiso 0.213(5) 1 calc PR C 2
C62 C -0.1601(14) 0.5183(10) 0.3711(9) 0.041(5) Uani 0.213(5) 1 d PG C 2
C63 C -0.244(2) 0.5678(13) 0.4117(8) 0.051(7) Uani 0.213(5) 1 d PG C 2
H77 H -0.2217 0.6053 0.4680 0.061 Uiso 0.213(5) 1 calc PR C 2
C64 C -0.3607(19) 0.5625(14) 0.3700(13) 0.146(17) Uani 0.213(5) 1 d PG C 2
H78 H -0.4181 0.5964 0.3978 0.176 Uiso 0.213(5) 1 calc PR C 2
C65 C -0.3934(11) 0.5078(12) 0.2876(13) 0.073(6) Uani 0.213(5) 1 d PG C 2
H79 H -0.4732 0.5041 0.2591 0.087 Uiso 0.213(5) 1 calc PR C 2
C66 C -0.3094(15) 0.4583(7) 0.2470(7) 0.054(4) Uani 0.213(5) 1 d PG C 2
H80 H -0.3318 0.4208 0.1907 0.065 Uiso 0.213(5) 1 calc PR C 2
C67 C -0.1928(13) 0.4635(7) 0.2887(8) 0.040(3) Uani 0.213(5) 1 d PG C 2
H81 H -0.1354 0.4297 0.2609 0.048 Uiso 0.213(5) 1 calc PR C 2
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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
C11 C1 C5 122.50(14) . . ?
C11 C1 C2 129.63(14) . . ?
C5 C1 C2 107.84(13) . . ?
O1 C2 N1 125.12(14) . . ?
O1 C2 C1 128.92(15) . . ?
N1 C2 C1 105.93(13) . . ?
C4 N1 C2 111.85(12) . . ?
C4 N1 C3 123.03(13) . . ?
C2 N1 C3 124.99(13) . . ?
N1 C3 C19 113.68(12) . 2_576 ?
N1 C3 H1 108.8 . . ?
C19 C3 H1 108.8 2_576 . ?
N1 C3 H2 108.8 . . ?
C19 C3 H2 108.8 2_576 . ?
H1 C3 H2 107.7 . . ?
O2 C4 N1 124.77(14) . . ?
O2 C4 C5 129.04(14) . . ?
N1 C4 C5 106.19(12) . . ?
C6 C5 C1 122.73(14) . . ?
C6 C5 C4 129.27(14) . . ?
C1 C5 C4 107.98(13) . . ?
C5 C6 C7 114.81(14) . . ?
C5 C6 H3 122.6 . . ?
C7 C6 H3 122.6 . . ?
C6 C7 C10 122.38(14) . . ?
C6 C7 C8 129.79(14) . . ?
C10 C7 C8 107.83(13) . . ?
O3 C8 N2 125.11(14) . . ?
O3 C8 C7 128.72(14) . . ?
N2 C8 C7 106.15(13) . . ?
C8 N2 C9 112.03(12) . . ?
C8 N2 C12 124.92(14) . . ?
C9 N2 C12 122.84(13) . . ?
O4 C9 N2 124.66(14) . . ?
O4 C9 C10 129.46(15) . . ?
N2 C9 C10 105.88(13) . . ?
C11 C10 C7 122.88(14) . . ?
C11 C10 C9 129.05(14) . . ?
C7 C10 C9 108.06(13) . . ?
C10 C11 C1 114.66(14) . . ?
C10 C11 H4 122.7 . . ?
C1 C11 H4 122.7 . . ?
N2 C12 C13 112.87(12) . . ?
N2 C12 H5 109.0 . . ?
C13 C12 H5 109.0 . . ?
N2 C12 H6 109.0 . . ?
C13 C12 H6 109.0 . . ?
H5 C12 H6 107.8 . . ?
C22 C13 C14 119.10(13) . . ?
C22 C13 C12 123.00(13) . . ?
C14 C13 C12 117.85(13) . . ?
O5 C14 O6 14.0(5) . . ?
O5 C14 C15 125.38(19) . . ?
O6 C14 C15 126.3(6) . . ?
O5 C14 C13 113.18(19) . . ?
O6 C14 C13 111.4(6) . . ?
C15 C14 C13 121.31(13) . . ?
C14 C15 C16 119.66(13) . . ?
C14 C15 H7 120.2 . . ?
C16 C15 H7 120.2 . . ?
C21 C16 C15 119.27(13) . . ?
C21 C16 C17 118.85(13) . . ?
C15 C16 C17 121.82(13) . . ?
C18 C17 C16 120.03(13) . . ?
C18 C17 H8 120.0 . . ?
C16 C17 H8 120.0 . . ?
O7 C18 C17 125.02(13) . . ?
O7 C18 C19 113.79(12) . . ?
C17 C18 C19 121.19(13) . . ?
C20 C19 C18 118.94(13) . . ?
C20 C19 C3 122.16(13) . 2_576 ?
C18 C19 C3 118.86(13) . 2_576 ?
C19 C20 C21 121.53(14) . . ?
C19 C20 H9 119.2 . . ?
C21 C20 H9 119.2 . . ?
C16 C21 C20 119.41(13) . . ?
C16 C21 C22 119.11(13) . . ?
C20 C21 C22 121.45(13) . . ?
C13 C22 C21 121.47(13) . . ?
C13 C22 H10 119.3 . . ?
C21 C22 H10 119.3 . . ?
C14 O5 C23 119.6(3) . . ?
O5 C23 C24 106.9(3) . . ?
O5 C23 H11 110.3 . . ?
C24 C23 H11 110.3 . . ?
O5 C23 H12 110.3 . . ?
C24 C23 H12 110.3 . . ?
H11 C23 H12 108.6 . . ?
C23 C24 C25 114.1(2) . . ?
C23 C24 H13 108.7 . . ?
C25 C24 H13 108.7 . . ?
C23 C24 H14 108.7 . . ?
C25 C24 H14 108.7 . . ?
H13 C24 H14 107.6 . . ?
C24 C25 C26 115.0(3) . . ?
C24 C25 H15 108.5 . . ?
C26 C25 H15 108.5 . . ?
C24 C25 H16 108.5 . . ?
C26 C25 H16 108.5 . . ?
H15 C25 H16 107.5 . . ?
C27 C26 C25 109.4(3) . . ?
C27 C26 H17 109.8 . . ?
C25 C26 H17 109.8 . . ?
C27 C26 H18 109.8 . . ?
C25 C26 H18 109.8 . . ?
H17 C26 H18 108.2 . . ?
C26 C27 C28 109.4(4) . . ?
C26 C27 H19 109.8 . . ?
C28 C27 H19 109.8 . . ?
C26 C27 H20 109.8 . . ?
C28 C27 H20 109.8 . . ?
H19 C27 H20 108.2 . . ?
C27 C28 H21 109.5 . . ?
C27 C28 H22 109.5 . . ?
H21 C28 H22 109.5 . . ?
C27 C28 H23 109.5 . . ?
H21 C28 H23 109.5 . . ?
H22 C28 H23 109.5 . . ?
C14 O6 C29 117.8(10) . . ?
O6 C29 C30 106.8(10) . . ?
O6 C29 H24 110.4 . . ?
C30 C29 H24 110.4 . . ?
O6 C29 H25 110.4 . . ?
C30 C29 H25 110.4 . . ?
H24 C29 H25 108.6 . . ?
C29 C30 C31 113.6(7) . . ?
C29 C30 H26 108.8 . . ?
C31 C30 H26 108.8 . . ?
C29 C30 H27 108.8 . . ?
C31 C30 H27 108.8 . . ?
H26 C30 H27 107.7 . . ?
C30 C31 C32 94.9(7) . . ?
C30 C31 H28 112.7 . . ?
C32 C31 H28 112.7 . . ?
C30 C31 H29 112.7 . . ?
C32 C31 H29 112.7 . . ?
H28 C31 H29 110.2 . . ?
C33 C32 C31 136.8(10) . . ?
C33 C32 H30 102.9 . . ?
C31 C32 H30 102.9 . . ?
C33 C32 H31 102.9 . . ?
C31 C32 H31 102.9 . . ?
H30 C32 H31 105.1 . . ?
C32 C33 C34 116.8(10) . . ?
C32 C33 H32 108.1 . . ?
C34 C33 H32 108.1 . . ?
C32 C33 H33 108.1 . . ?
C34 C33 H33 108.1 . . ?
H32 C33 H33 107.3 . . ?
C33 C34 H34 109.5 . . ?
C33 C34 H35 109.5 . . ?
H34 C34 H35 109.5 . . ?
C33 C34 H36 109.5 . . ?
H34 C34 H36 109.5 . . ?
H35 C34 H36 109.5 . . ?
C18 O7 C35 118.18(11) . . ?
O7 C35 C36 107.24(12) . . ?
O7 C35 H37 110.3 . . ?
C36 C35 H37 110.3 . . ?
O7 C35 H38 110.3 . . ?
C36 C35 H38 110.3 . . ?
H37 C35 H38 108.5 . . ?
C35 C36 C37 112.55(13) . . ?
C35 C36 H39 109.1 . . ?
C37 C36 H39 109.1 . . ?
C35 C36 H40 109.1 . . ?
C37 C36 H40 109.1 . . ?
H39 C36 H40 107.8 . . ?
C38 C37 C36 112.72(14) . . ?
C38 C37 H41 109.0 . . ?
C36 C37 H41 109.0 . . ?
C38 C37 H42 109.0 . . ?
C36 C37 H42 109.0 . . ?
H41 C37 H42 107.8 . . ?
C37 C38 C39 113.10(16) . . ?
C37 C38 H43 109.0 . . ?
C39 C38 H43 109.0 . . ?
C37 C38 H44 109.0 . . ?
C39 C38 H44 109.0 . . ?
H43 C38 H44 107.8 . . ?
C38 C39 C40 112.4(2) . . ?
C38 C39 H45 109.1 . . ?
C40 C39 H45 109.1 . . ?
C38 C39 H46 109.1 . . ?
C40 C39 H46 109.1 . . ?
H45 C39 H46 107.9 . . ?
C39 C40 H47 109.5 . . ?
C39 C40 H48 109.5 . . ?
H47 C40 H48 109.5 . . ?
C39 C40 H49 109.5 . . ?
H47 C40 H49 109.5 . . ?
H48 C40 H49 109.5 . . ?
C41 N3 H50 111(4) . . ?
C41 N3 H51 122(3) . . ?
H50 N3 H51 117(5) . . ?
N3 C41 C43 117.9(3) . . ?
N3 C41 C42 123.4(3) . . ?
C43 C41 C42 118.7(2) . . ?
C43 C42 C41 120.58(19) 2_576 . ?
C43 C42 H52 119.7 2_576 . ?
C41 C42 H52 119.7 . . ?
C42 C43 C41 120.68(18) 2_576 . ?
C42 C43 H53 119.7 2_576 . ?
C41 C43 H53 119.7 . . ?
C44 N4 H54 116.0(16) . . ?
C44 N4 H55 117.1(17) . . ?
H54 N4 H55 116(2) . . ?
N4 C44 C45 120.79(17) . . ?
N4 C44 C49 120.97(17) . . ?
C45 C44 C49 118.17(16) . . ?
C46 C45 C44 120.65(17) . . ?
C46 C45 H56 119.7 . . ?
C44 C45 H56 119.7 . . ?
C47 C46 C45 120.71(17) . . ?
C47 C46 H57 119.6 . . ?
C45 C46 H57 119.6 . . ?
C48 C47 C46 119.02(17) . . ?
C48 C47 H58 120.5 . . ?
C46 C47 H58 120.5 . . ?
C47 C48 C49 121.04(18) . . ?
C47 C48 H59 119.5 . . ?
C49 C48 H59 119.5 . . ?
C48 C49 C44 120.40(18) . . ?
C48 C49 H60 119.8 . . ?
C44 C49 H60 119.8 . . ?
C50 N5 H61 114.6(18) . . ?
C50 N5 H62 116.1(18) . . ?
H61 N5 H62 112(3) . . ?
C55 C50 N5 120.5(2) . . ?
C55 C50 C51 118.76(18) . . ?
N5 C50 C51 120.64(19) . . ?
C52 C51 C50 120.27(19) . . ?
C52 C51 H63 119.9 . . ?
C50 C51 H63 119.9 . . ?
C51 C52 C53 120.7(2) . . ?
C51 C52 H64 119.6 . . ?
C53 C52 H64 119.6 . . ?
C54 C53 C52 119.0(2) . . ?
C54 C53 H65 120.5 . . ?
C52 C53 H65 120.5 . . ?
C55 C54 C53 120.8(2) . . ?
C55 C54 H66 119.6 . . ?
C53 C54 H66 119.6 . . ?
C54 C55 C50 120.42(19) . . ?
C54 C55 H67 119.8 . . ?
C50 C55 H67 119.8 . . ?
C56 N6 H68 112(2) . . ?
C56 N6 H69 112(2) . . ?
H68 N6 H69 117(3) . . ?
C57 C56 C61 119.6(4) . . ?
C57 C56 N6 120.8(4) . . ?
C61 C56 N6 119.6(4) . . ?
C56 C57 C58 120.0(4) . . ?
C56 C57 H70 120.0 . . ?
C58 C57 H70 120.0 . . ?
C59 C58 C57 120.7(4) . . ?
C59 C58 H71 119.7 . . ?
C57 C58 H71 119.7 . . ?
C58 C59 C60 118.8(4) . . ?
C58 C59 H72 120.6 . . ?
C60 C59 H72 120.6 . . ?
C61 C60 C59 120.0(4) . . ?
C61 C60 H73 120.0 . . ?
C59 C60 H73 120.0 . . ?
C60 C61 C56 120.8(4) . . ?
C60 C61 H74 119.6 . . ?
C56 C61 H74 119.6 . . ?
C62 N7 H75 120.0 . . ?
C62 N7 H76 120.0 . . ?
H75 N7 H76 120.0 . . ?
C63 C62 C67 120.0 . . ?
C63 C62 N7 114.9(13) . . ?
C67 C62 N7 125.0(13) . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H77 120.0 . . ?
C62 C63 H77 120.0 . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H78 120.0 . . ?
C65 C64 H78 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H79 120.0 . . ?
C66 C65 H79 120.0 . . ?
C65 C66 C67 120.0 . . ?
C65 C66 H80 120.0 . . ?
C67 C66 H80 120.0 . . ?
C66 C67 C62 120.0 . . ?
C66 C67 H81 120.0 . . ?
C62 C67 H81 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C11 1.386(2) . ?
C1 C5 1.395(2) . ?
C1 C2 1.490(2) . ?
C2 O1 1.2110(19) . ?
C2 N1 1.400(2) . ?
N1 C4 1.390(2) . ?
N1 C3 1.4557(19) . ?
C3 C19 1.511(2) 2_576 ?
C3 H1 0.9900 . ?
C3 H2 0.9900 . ?
C4 O2 1.2132(19) . ?
C4 C5 1.490(2) . ?
C5 C6 1.384(2) . ?
C6 C7 1.384(2) . ?
C6 H3 0.9500 . ?
C7 C10 1.395(2) . ?
C7 C8 1.492(2) . ?
C8 O3 1.2105(19) . ?
C8 N2 1.390(2) . ?
N2 C9 1.402(2) . ?
N2 C12 1.4551(19) . ?
C9 O4 1.2099(19) . ?
C9 C10 1.489(2) . ?
C10 C11 1.383(2) . ?
C11 H4 0.9500 . ?
C12 C13 1.511(2) . ?
C12 H5 0.9900 . ?
C12 H6 0.9900 . ?
C13 C22 1.361(2) . ?
C13 C14 1.422(2) . ?
C14 O5 1.368(4) . ?
C14 O6 1.369(13) . ?
C14 C15 1.373(2) . ?
C15 C16 1.421(2) . ?
C15 H7 0.9500 . ?
C16 C21 1.414(2) . ?
C16 C17 1.4220(19) . ?
C17 C18 1.374(2) . ?
C17 H8 0.9500 . ?
C18 O7 1.3668(17) . ?
C18 C19 1.424(2) . ?
C19 C20 1.364(2) . ?
C19 C3 1.511(2) 2_576 ?
C20 C21 1.415(2) . ?
C20 H9 0.9500 . ?
C21 C22 1.416(2) . ?
C22 H10 0.9500 . ?
O5 C23 1.440(5) . ?
C23 C24 1.503(4) . ?
C23 H11 0.9900 . ?
C23 H12 0.9900 . ?
C24 C25 1.510(4) . ?
C24 H13 0.9900 . ?
C24 H14 0.9900 . ?
C25 C26 1.567(4) . ?
C25 H15 0.9900 . ?
C25 H16 0.9900 . ?
C26 C27 1.469(6) . ?
C26 H17 0.9900 . ?
C26 H18 0.9900 . ?
C27 C28 1.550(5) . ?
C27 H19 0.9900 . ?
C27 H20 0.9900 . ?
C28 H21 0.9800 . ?
C28 H22 0.9800 . ?
C28 H23 0.9800 . ?
O6 C29 1.430(19) . ?
C29 C30 1.512(14) . ?
C29 H24 0.9900 . ?
C29 H25 0.9900 . ?
C30 C31 1.530(11) . ?
C30 H26 0.9900 . ?
C30 H27 0.9900 . ?
C31 C32 1.678(15) . ?
C31 H28 0.9900 . ?
C31 H29 0.9900 . ?
C32 C33 1.456(15) . ?
C32 H30 0.9900 . ?
C32 H31 0.9900 . ?
C33 C34 1.517(17) . ?
C33 H32 0.9900 . ?
C33 H33 0.9900 . ?
C34 H34 0.9800 . ?
C34 H35 0.9800 . ?
C34 H36 0.9800 . ?
O7 C35 1.4404(18) . ?
C35 C36 1.512(2) . ?
C35 H37 0.9900 . ?
C35 H38 0.9900 . ?
C36 C37 1.525(2) . ?
C36 H39 0.9900 . ?
C36 H40 0.9900 . ?
C37 C38 1.519(2) . ?
C37 H41 0.9900 . ?
C37 H42 0.9900 . ?
C38 C39 1.519(3) . ?
C38 H43 0.9900 . ?
C38 H44 0.9900 . ?
C39 C40 1.524(3) . ?
C39 H45 0.9900 . ?
C39 H46 0.9900 . ?
C40 H47 0.9800 . ?
C40 H48 0.9800 . ?
C40 H49 0.9800 . ?
N3 C41 1.237(4) . ?
N3 H50 0.65(4) . ?
N3 H51 0.77(4) . ?
C41 C43 1.392(3) . ?
C41 C42 1.397(3) . ?
C42 C43 1.379(3) 2_576 ?
C42 H52 0.9500 . ?
C43 C42 1.379(3) 2_576 ?
C43 H53 0.9500 . ?
N4 C44 1.385(2) . ?
N4 H54 0.97(3) . ?
N4 H55 0.96(3) . ?
C44 C45 1.395(2) . ?
C44 C49 1.397(3) . ?
C45 C46 1.383(2) . ?
C45 H56 0.9500 . ?
C46 C47 1.382(3) . ?
C46 H57 0.9500 . ?
C47 C48 1.376(3) . ?
C47 H58 0.9500 . ?
C48 C49 1.383(3) . ?
C48 H59 0.9500 . ?
C49 H60 0.9500 . ?
N5 C50 1.395(3) . ?
N5 H61 0.98(3) . ?
N5 H62 0.93(3) . ?
C50 C55 1.392(3) . ?
C50 C51 1.399(3) . ?
C51 C52 1.384(3) . ?
C51 H63 0.9500 . ?
C52 C53 1.386(3) . ?
C52 H64 0.9500 . ?
C53 C54 1.385(3) . ?
C53 H65 0.9500 . ?
C54 C55 1.382(3) . ?
C54 H66 0.9500 . ?
C55 H67 0.9500 . ?
N6 C56 1.398(4) . ?
N6 H68 0.91(4) . ?
N6 H69 1.03(4) . ?
C56 C57 1.368(7) . ?
C56 C61 1.392(5) . ?
C57 C58 1.398(7) . ?
C57 H70 0.9500 . ?
C58 C59 1.388(6) . ?
C58 H71 0.9500 . ?
C59 C60 1.397(5) . ?
C59 H72 0.9500 . ?
C60 C61 1.381(6) . ?
C60 H73 0.9500 . ?
C61 H74 0.9500 . ?
N7 C62 1.397(13) . ?
N7 H75 0.8800 . ?
N7 H76 0.8800 . ?
C62 C63 1.3900 . ?
C62 C67 1.3900 . ?
C63 C64 1.3900 . ?
C63 H77 0.9500 . ?
C64 C65 1.3900 . ?
C64 H78 0.9500 . ?
C65 C66 1.3900 . ?
C65 H79 0.9500 . ?
C66 C67 1.3900 . ?
C66 H80 0.9500 . ?
C67 H81 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 C1 C2 O1 8.0(3) . . . . ?
C5 C1 C2 O1 -174.04(15) . . . . ?
C11 C1 C2 N1 -173.96(14) . . . . ?
C5 C1 C2 N1 4.00(15) . . . . ?
O1 C2 N1 C4 173.54(14) . . . . ?
C1 C2 N1 C4 -4.59(15) . . . . ?
O1 C2 N1 C3 -10.5(2) . . . . ?
C1 C2 N1 C3 171.41(12) . . . . ?
C4 N1 C3 C19 -87.19(17) . . . 2_576 ?
C2 N1 C3 C19 97.24(17) . . . 2_576 ?
C2 N1 C4 O2 -176.43(14) . . . . ?
C3 N1 C4 O2 7.5(2) . . . . ?
C2 N1 C4 C5 3.38(15) . . . . ?
C3 N1 C4 C5 -172.71(12) . . . . ?
C11 C1 C5 C6 -2.1(2) . . . . ?
C2 C1 C5 C6 179.71(13) . . . . ?
C11 C1 C5 C4 176.10(13) . . . . ?
C2 C1 C5 C4 -2.03(15) . . . . ?
O2 C4 C5 C6 -2.8(3) . . . . ?
N1 C4 C5 C6 177.41(14) . . . . ?
O2 C4 C5 C1 179.11(15) . . . . ?
N1 C4 C5 C1 -0.69(15) . . . . ?
C1 C5 C6 C7 1.6(2) . . . . ?
C4 C5 C6 C7 -176.24(13) . . . . ?
C5 C6 C7 C10 0.5(2) . . . . ?
C5 C6 C7 C8 -178.73(14) . . . . ?
C6 C7 C8 O3 3.0(3) . . . . ?
C10 C7 C8 O3 -176.33(15) . . . . ?
C6 C7 C8 N2 -178.44(14) . . . . ?
C10 C7 C8 N2 2.28(15) . . . . ?
O3 C8 N2 C9 177.08(14) . . . . ?
C7 C8 N2 C9 -1.59(15) . . . . ?
O3 C8 N2 C12 2.3(2) . . . . ?
C7 C8 N2 C12 -176.34(12) . . . . ?
C8 N2 C9 O4 -179.31(14) . . . . ?
C12 N2 C9 O4 -4.4(2) . . . . ?
C8 N2 C9 C10 0.35(15) . . . . ?
C12 N2 C9 C10 175.22(12) . . . . ?
C6 C7 C10 C11 -2.2(2) . . . . ?
C8 C7 C10 C11 177.16(13) . . . . ?
C6 C7 C10 C9 178.57(13) . . . . ?
C8 C7 C10 C9 -2.08(15) . . . . ?
O4 C9 C10 C11 1.6(3) . . . . ?
N2 C9 C10 C11 -178.04(14) . . . . ?
O4 C9 C10 C7 -179.23(15) . . . . ?
N2 C9 C10 C7 1.14(15) . . . . ?
C7 C10 C11 C1 1.6(2) . . . . ?
C9 C10 C11 C1 -179.27(13) . . . . ?
C5 C1 C11 C10 0.4(2) . . . . ?
C2 C1 C11 C10 178.13(13) . . . . ?
C8 N2 C12 C13 100.72(17) . . . . ?
C9 N2 C12 C13 -73.48(18) . . . . ?
N2 C12 C13 C22 -15.7(2) . . . . ?
N2 C12 C13 C14 166.75(14) . . . . ?
C22 C13 C14 O5 -173.6(2) . . . . ?
C12 C13 C14 O5 4.1(3) . . . . ?
C22 C13 C14 O6 171.4(4) . . . . ?
C12 C13 C14 O6 -10.9(5) . . . . ?
C22 C13 C14 C15 2.4(2) . . . . ?
C12 C13 C14 C15 -179.90(14) . . . . ?
O5 C14 C15 C16 173.1(2) . . . . ?
O6 C14 C15 C16 -169.7(5) . . . . ?
C13 C14 C15 C16 -2.4(2) . . . . ?
C14 C15 C16 C21 0.1(2) . . . . ?
C14 C15 C16 C17 -177.23(14) . . . . ?
C21 C16 C17 C18 -2.8(2) . . . . ?
C15 C16 C17 C18 174.50(14) . . . . ?
C16 C17 C18 O7 -177.20(13) . . . . ?
C16 C17 C18 C19 1.8(2) . . . . ?
O7 C18 C19 C20 179.48(13) . . . . ?
C17 C18 C19 C20 0.3(2) . . . . ?
O7 C18 C19 C3 1.7(2) . . . 2_576 ?
C17 C18 C19 C3 -177.43(14) . . . 2_576 ?
C18 C19 C20 C21 -1.5(2) . . . . ?
C3 C19 C20 C21 176.17(14) 2_576 . . . ?
C15 C16 C21 C20 -175.73(13) . . . . ?
C17 C16 C21 C20 1.7(2) . . . . ?
C15 C16 C21 C22 2.2(2) . . . . ?
C17 C16 C21 C22 179.54(13) . . . . ?
C19 C20 C21 C16 0.5(2) . . . . ?
C19 C20 C21 C22 -177.31(14) . . . . ?
C14 C13 C22 C21 -0.1(2) . . . . ?
C12 C13 C22 C21 -177.65(14) . . . . ?
C16 C21 C22 C13 -2.2(2) . . . . ?
C20 C21 C22 C13 175.68(14) . . . . ?
O6 C14 O5 C23 -100(3) . . . . ?
C15 C14 O5 C23 -1.7(5) . . . . ?
C13 C14 O5 C23 174.1(3) . . . . ?
C14 O5 C23 C24 -170.6(3) . . . . ?
O5 C23 C24 C25 -62.0(4) . . . . ?
C23 C24 C25 C26 166.1(3) . . . . ?
C24 C25 C26 C27 74.4(4) . . . . ?
C25 C26 C27 C28 170.0(4) . . . . ?
O5 C14 O6 C29 74(3) . . . . ?
C15 C14 O6 C29 -17.0(10) . . . . ?
C13 C14 O6 C29 174.6(7) . . . . ?
C14 O6 C29 C30 -178.9(7) . . . . ?
O6 C29 C30 C31 62.4(9) . . . . ?
C29 C30 C31 C32 170.1(8) . . . . ?
C30 C31 C32 C33 98.1(14) . . . . ?
C31 C32 C33 C34 132.5(13) . . . . ?
C17 C18 O7 C35 -8.0(2) . . . . ?
C19 C18 O7 C35 172.94(13) . . . . ?
C18 O7 C35 C36 -176.86(12) . . . . ?
O7 C35 C36 C37 179.91(12) . . . . ?
C35 C36 C37 C38 178.92(13) . . . . ?
C36 C37 C38 C39 -179.67(15) . . . . ?
C37 C38 C39 C40 -178.42(17) . . . . ?
N3 C41 C42 C43 177.6(2) . . . 2_576 ?
C43 C41 C42 C43 0.0(3) . . . 2_576 ?
N3 C41 C43 C42 -177.8(2) . . . 2_576 ?
C42 C41 C43 C42 0.0(3) . . . 2_576 ?
N4 C44 C45 C46 177.66(18) . . . . ?
C49 C44 C45 C46 0.7(3) . . . . ?
C44 C45 C46 C47 -0.6(3) . . . . ?
C45 C46 C47 C48 -0.3(3) . . . . ?
C46 C47 C48 C49 1.1(3) . . . . ?
C47 C48 C49 C44 -1.0(3) . . . . ?
N4 C44 C49 C48 -176.9(2) . . . . ?
C45 C44 C49 C48 0.1(3) . . . . ?
C55 C50 C51 C52 0.4(3) . . . . ?
N5 C50 C51 C52 176.92(17) . . . . ?
C50 C51 C52 C53 -0.3(3) . . . . ?
C51 C52 C53 C54 0.1(3) . . . . ?
C52 C53 C54 C55 0.0(3) . . . . ?
C53 C54 C55 C50 0.0(3) . . . . ?
N5 C50 C55 C54 -176.76(17) . . . . ?
C51 C50 C55 C54 -0.2(3) . . . . ?
C61 C56 C57 C58 -3.4(6) . . . . ?
N6 C56 C57 C58 175.1(5) . . . . ?
C56 C57 C58 C59 2.0(6) . . . . ?
C57 C58 C59 C60 -0.2(6) . . . . ?
C58 C59 C60 C61 -0.1(6) . . . . ?
C59 C60 C61 C56 -1.3(5) . . . . ?
C57 C56 C61 C60 3.1(6) . . . . ?
N6 C56 C61 C60 -175.5(5) . . . . ?
C67 C62 C63 C64 0.0 . . . . ?
N7 C62 C63 C64 176.2(13) . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 C62 0.0 . . . . ?
C63 C62 C67 C66 0.0 . . . . ?
N7 C62 C67 C66 -175.8(14) . . . . ?
