#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:07:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180288 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/02/7150221.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_7150221
loop_
_publ_author_name
'Ghosh, Pradyut'
'Federwisch, Guido'
'Kogej, Michael'
'Schalley, Christoph A.'
'Haase, Detlev'
'Saak, Wolfgang'
'Lützen, Arne'
'Gschwind, Ruth M.'
_publ_section_title
;
 Controlling the rate of shuttling motions in [2]rotaxanes by
 electrostatic interactions: a cation as solvent-tunable brake.
;
_journal_issue                   15
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2691
_journal_page_last               2700
_journal_paper_doi               10.1039/b506756a
_journal_volume                  3
_journal_year                    2005
_chemical_formula_sum            'C120 H138 N8 O17'
_chemical_formula_weight         1964.38
_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                102.373(5)
_cell_angle_beta                 91.482(5)
_cell_angle_gamma                107.245(5)
_cell_formula_units_Z            2
_cell_length_a                   14.9686(5)
_cell_length_b                   17.0315(8)
_cell_length_c                   24.6488(11)
_cell_measurement_temperature    193(2)
_cell_volume                     5835.1(5)
_computing_cell_refinement       'IPDS (Stoe, 1999)'
_computing_data_collection       'IPDS (Stoe, 1999)'
_computing_data_reduction        'XRED (Stoe, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_av_sigmaI/netI    0.1104
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            72811
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9845
_exptl_absorpt_correction_T_min  0.9637
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       quader
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.175
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1086
_refine_ls_number_reflns         21332
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.2041
_refine_ls_R_factor_gt           0.1215
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3191
_refine_ls_wR_factor_ref         0.3678
_reflns_number_gt                9109
_reflns_number_total             21332
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b506756a.txt
_cod_data_source_block           MEOROT
_cod_original_cell_volume        5835.1(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7150221
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
O1 O 0.1150(3) -0.0190(2) 0.28439(14) 0.0457(9) Uani 1 1 d . . .
O2 O 0.3740(3) -0.2223(2) 0.26255(15) 0.0489(10) Uani 1 1 d . . .
O3 O 0.4209(3) -0.0770(3) 0.14374(16) 0.0527(10) Uani 1 1 d . . .
H3 H 0.4406 -0.0503 0.1193 0.079 Uiso 1 1 calc R . .
O4 O 0.5006(3) -0.0424(3) 0.06162(16) 0.0520(10) Uani 1 1 d . . .
O5 O 0.5110(4) -0.2599(4) -0.1360(3) 0.0912(17) Uani 1 1 d . . .
O6 O 0.5727(3) -0.1842(3) 0.44456(16) 0.0561(11) Uani 1 1 d . D .
O7A O 0.5216(10) -0.5026(8) 0.3778(5) 0.105(4) Uiso 0.50 1 d P A -1
O8A O 0.1974(7) -0.5159(6) 0.2803(4) 0.061(2) Uiso 0.50 1 d P A -1
O7B O 0.4488(13) -0.5069(10) 0.4276(7) 0.130(5) Uiso 0.50 1 d P B -2
O8B O 0.1661(6) -0.5055(5) 0.3093(4) 0.0513(19) Uiso 0.50 1 d P B -2
O9 O -0.0781(3) -0.0127(2) 0.11069(16) 0.0514(10) Uani 1 1 d . . .
O10 O -0.0413(4) 0.2973(2) 0.1843(3) 0.090(2) Uani 1 1 d . . .
O11 O 0.2717(3) 0.3163(2) 0.2928(2) 0.0791(16) Uani 1 1 d . . .
N1 N 0.1428(4) -0.1223(3) 0.31879(18) 0.0466(11) Uani 1 1 d . . .
H1 H 0.1355 -0.1490 0.3460 0.056 Uiso 1 1 calc R . .
N2 N 0.3516(4) -0.1092(3) 0.23727(18) 0.0478(12) Uani 1 1 d . . .
H2 H 0.3607 -0.0774 0.2128 0.057 Uiso 1 1 calc R . .
N3 N 0.6060(4) -0.1043(4) 0.02504(19) 0.0550(13) Uani 1 1 d . . .
H3' H 0.6317 -0.1446 0.0246 0.066 Uiso 1 1 calc R . .
N4 N 0.5108(4) -0.1321(3) -0.08935(19) 0.0508(12) Uani 1 1 d . . .
H4 H 0.4760 -0.0992 -0.0781 0.061 Uiso 1 1 calc R . .
N5 N 0.2321(3) 0.1874(3) 0.3125(2) 0.0476(12) Uani 1 1 d . . .
H5 H 0.1846 0.1433 0.3148 0.057 Uiso 1 1 calc R . .
N6 N 0.5141(3) -0.1689(3) 0.36265(17) 0.0458(11) Uani 1 1 d . D .
H6 H 0.4902 -0.1965 0.3285 0.055 Uiso 1 1 calc R . .
N7A N 0.2488(8) -0.3939(6) 0.2528(4) 0.042(2) Uiso 0.50 1 d P A -1
H7A H 0.2972 -0.3509 0.2502 0.051 Uiso 0.50 1 calc PR A -1
N7B N 0.2264(7) -0.3936(6) 0.2711(4) 0.037(2) Uiso 0.50 1 d P B -2
H7B H 0.2724 -0.3455 0.2772 0.044 Uiso 0.50 1 calc PR B -2
N8 N -0.0115(4) -0.0412(2) 0.18476(19) 0.0472(12) Uani 1 1 d . A .
H8 H 0.0147 -0.0199 0.2192 0.057 Uiso 1 1 calc R . .
C1 C 0.1035(4) -0.0605(3) 0.3205(2) 0.0412(12) Uani 1 1 d . C .
C2 C 0.0441(4) -0.0461(4) 0.3702(2) 0.0456(13) Uani 1 1 d . . .
C3A C 0.1158(5) -0.0197(5) 0.4216(3) 0.038(2) Uiso 0.50 1 d PG C 1
C4A C 0.0975(4) -0.0664(5) 0.4621(3) 0.046(3) Uiso 0.50 1 d PG C 1
H4A H 0.0397 -0.1105 0.4590 0.055 Uiso 0.50 1 calc PR C 1
C5A C 0.1636(5) -0.0487(5) 0.5073(3) 0.054(3) Uiso 0.50 1 d PG C 1
H5A H 0.1510 -0.0806 0.5350 0.064 Uiso 0.50 1 calc PR C 1
C6A C 0.2480(5) 0.0157(5) 0.5119(3) 0.046(3) Uiso 0.50 1 d PG C 1
H6A H 0.2932 0.0278 0.5428 0.056 Uiso 0.50 1 calc PR C 1
C7A C 0.2664(4) 0.0625(5) 0.4714(3) 0.050(3) Uiso 0.50 1 d PG C 1
H7A' H 0.3241 0.1065 0.4746 0.061 Uiso 0.50 1 calc PR C 1
C8A C 0.2003(5) 0.0447(5) 0.4262(3) 0.043(3) Uiso 0.50 1 d PG C 1
H8A H 0.2128 0.0767 0.3985 0.052 Uiso 0.50 1 calc PR C 1
C3B C 0.1071(5) -0.0473(5) 0.4241(3) 0.039(3) Uiso 0.50 1 d PG C 2
C4B C 0.0844(5) -0.1015(5) 0.4600(3) 0.050(3) Uiso 0.50 1 d PG C 2
H4B H 0.0264 -0.1459 0.4532 0.060 Uiso 0.50 1 calc PR C 2
C5B C 0.1464(6) -0.0906(5) 0.5059(3) 0.058(3) Uiso 0.50 1 d PG C 2
H5B H 0.1309 -0.1276 0.5305 0.069 Uiso 0.50 1 calc PR C 2
C6B C 0.2312(5) -0.0255(6) 0.5159(3) 0.063(3) Uiso 0.50 1 d PG C 2
H6B H 0.2737 -0.0181 0.5472 0.075 Uiso 0.50 1 calc PR C 2
C7B C 0.2539(5) 0.0286(5) 0.4799(3) 0.050(3) Uiso 0.50 1 d PG C 2
H7B' H 0.3119 0.0731 0.4867 0.060 Uiso 0.50 1 calc PR C 2
C8B C 0.1919(5) 0.0177(5) 0.4340(3) 0.040(2) Uiso 0.50 1 d PG C 2
H8B H 0.2074 0.0548 0.4094 0.048 Uiso 0.50 1 calc PR C 2
C9 C 0.0111(3) 0.0322(2) 0.36928(18) 0.0560(15) Uani 1 1 d G C .
C10 C -0.0487(3) 0.0276(3) 0.32386(17) 0.0631(17) Uani 1 1 d G . .
H10 H -0.0709 -0.0232 0.2956 0.076 Uiso 1 1 calc R C .
C11 C -0.0762(4) 0.0975(4) 0.3197(2) 0.088(3) Uani 1 1 d G C .
H11 H -0.1171 0.0943 0.2887 0.105 Uiso 1 1 calc R . .
C12 C -0.0438(5) 0.1718(3) 0.3610(3) 0.118(4) Uani 1 1 d G . .
H12 H -0.0625 0.2195 0.3582 0.141 Uiso 1 1 calc R C .
C13 C 0.0161(4) 0.1763(3) 0.4064(3) 0.125(4) Uani 1 1 d G C .
H13 H 0.0382 0.2272 0.4346 0.150 Uiso 1 1 calc R . .
C14 C 0.0435(4) 0.1065(3) 0.41056(19) 0.086(3) Uani 1 1 d G . .
H14 H 0.0844 0.1096 0.4416 0.104 Uiso 1 1 calc R C .
C15 C -0.0482(2) -0.1222(2) 0.36361(15) 0.0482(14) Uani 1 1 d G C .
C16 C -0.0709(3) -0.1918(3) 0.31855(15) 0.0586(16) Uani 1 1 d G . .
H16 H -0.0287 -0.1954 0.2907 0.070 Uiso 1 1 calc R C .
C17 C -0.1553(3) -0.2562(2) 0.31430(18) 0.076(2) Uani 1 1 d G C .
H17 H -0.1708 -0.3038 0.2835 0.092 Uiso 1 1 calc R . .
C18 C -0.2171(3) -0.2510(3) 0.3551(2) 0.083(2) Uani 1 1 d G . .
H18 H -0.2747 -0.2949 0.3522 0.100 Uiso 1 1 calc R C .
C19 C -0.1944(3) -0.1813(3) 0.40016(19) 0.080(2) Uani 1 1 d G C .
H19 H -0.2366 -0.1777 0.4280 0.096 Uiso 1 1 calc R . .
C20 C -0.1100(3) -0.1170(3) 0.40441(14) 0.0608(17) Uani 1 1 d G . .
H20 H -0.0945 -0.0694 0.4352 0.073 Uiso 1 1 calc R C .
C21 C 0.1966(4) -0.1468(3) 0.2740(2) 0.0465(13) Uani 1 1 d . . .
H21A H 0.1679 -0.1433 0.2383 0.056 Uiso 1 1 calc R . .
H21B H 0.1949 -0.2061 0.2710 0.056 Uiso 1 1 calc R . .
C22 C 0.2986(4) -0.0895(4) 0.2843(2) 0.0474(14) Uani 1 1 d . . .
H22A H 0.3000 -0.0298 0.2904 0.057 Uiso 1 1 calc R . .
H22B H 0.3287 -0.0965 0.3184 0.057 Uiso 1 1 calc R . .
C23 C 0.3870(4) -0.1738(4) 0.2299(2) 0.0437(13) Uani 1 1 d . . .
C24 C 0.4454(3) -0.1866(2) 0.18166(12) 0.0431(13) Uani 1 1 d G . .
C25 C 0.4630(3) -0.1376(2) 0.14239(14) 0.0416(12) Uani 1 1 d G . .
C26 C 0.5198(3) -0.1536(2) 0.10039(13) 0.0455(13) Uani 1 1 d G . .
C27 C 0.5591(3) -0.2186(3) 0.09765(14) 0.0575(16) Uani 1 1 d G . .
H27 H 0.5980 -0.2295 0.0689 0.069 Uiso 1 1 calc R . .
C28 C 0.5416(3) -0.2676(2) 0.13692(16) 0.0606(17) Uani 1 1 d G . .
H28 H 0.5684 -0.3120 0.1350 0.073 Uiso 1 1 calc R . .
C29 C 0.4847(3) -0.2516(2) 0.17892(14) 0.0533(15) Uani 1 1 d G . .
H29 H 0.4727 -0.2851 0.2058 0.064 Uiso 1 1 calc R . .
C30 C 0.5424(4) -0.0966(4) 0.0605(2) 0.0449(13) Uani 1 1 d . . .
C31 C 0.6356(5) -0.0488(4) -0.0136(2) 0.0557(16) Uani 1 1 d . . .
H31A H 0.7042 -0.0205 -0.0065 0.067 Uiso 1 1 calc R . .
H31B H 0.6040 -0.0046 -0.0067 0.067 Uiso 1 1 calc R . .
C32 C 0.6118(4) -0.0979(4) -0.0741(2) 0.0551(15) Uani 1 1 d . . .
H32A H 0.6402 -0.0600 -0.0987 0.066 Uiso 1 1 calc R . .
H32B H 0.6394 -0.1448 -0.0802 0.066 Uiso 1 1 calc R . .
C33 C 0.4677(5) -0.2106(4) -0.1195(2) 0.0515(15) Uani 1 1 d . . .
C34 C 0.3596(4) -0.2344(4) -0.1321(2) 0.0482(14) Uani 1 1 d . . .
C35 C 0.3106(3) -0.2566(3) -0.08015(13) 0.0474(14) Uani 1 1 d G . .
C36 C 0.2130(3) -0.2801(3) -0.08371(15) 0.0590(16) Uani 1 1 d G . .
H36 H 0.1785 -0.2823 -0.1172 0.071 Uiso 1 1 calc R . .
C37 C 0.1659(2) -0.3006(3) -0.03830(19) 0.0665(18) Uani 1 1 d G . .
H37 H 0.0993 -0.3167 -0.0407 0.080 Uiso 1 1 calc R . .
C38 C 0.2164(3) -0.2974(3) 0.01066(15) 0.0674(19) Uani 1 1 d G . .
H38 H 0.1843 -0.3114 0.0417 0.081 Uiso 1 1 calc R . .
C39 C 0.3140(3) -0.2738(3) 0.01423(13) 0.071(2) Uani 1 1 d G . .
H39 H 0.3485 -0.2717 0.0477 0.085 Uiso 1 1 calc R . .
C40 C 0.3611(2) -0.2534(3) -0.03118(16) 0.0586(16) Uani 1 1 d G . .
H40 H 0.4277 -0.2373 -0.0287 0.070 Uiso 1 1 calc R . .
C41 C 0.3415(3) -0.1566(2) -0.14895(14) 0.0459(13) Uani 1 1 d G . .
C42 C 0.3843(3) -0.1325(2) -0.19473(14) 0.0553(16) Uani 1 1 d G . .
H42 H 0.4213 -0.1636 -0.2145 0.066 Uiso 1 1 calc R . .
C43 C 0.3730(3) -0.0629(3) -0.21153(14) 0.0599(17) Uani 1 1 d G . .
H43 H 0.4022 -0.0464 -0.2428 0.072 Uiso 1 1 calc R . .
C44 C 0.3189(3) -0.0173(2) -0.18254(16) 0.0583(17) Uani 1 1 d G . .
H44 H 0.3111 0.0302 -0.1940 0.070 Uiso 1 1 calc R . .
C45 C 0.2761(3) -0.0414(2) -0.13676(16) 0.0539(15) Uani 1 1 d G . .
H45 H 0.2391 -0.0103 -0.1170 0.065 Uiso 1 1 calc R . .
C46 C 0.2874(3) -0.1111(2) -0.11996(13) 0.0483(14) Uani 1 1 d G . .
H46 H 0.2582 -0.1275 -0.0887 0.058 Uiso 1 1 calc R . .
C47 C 0.3203(4) -0.3157(2) -0.18030(18) 0.0652(18) Uani 1 1 d G . .
C48 C 0.3393(4) -0.3889(3) -0.1749(2) 0.083(2) Uani 1 1 d G . .
H48 H 0.3779 -0.3881 -0.1435 0.100 Uiso 1 1 calc R . .
C49 C 0.3016(5) -0.4634(3) -0.2155(3) 0.110(3) Uani 1 1 d G . .
H49 H 0.3145 -0.5135 -0.2119 0.133 Uiso 1 1 calc R . .
C50 C 0.2450(5) -0.4646(3) -0.2615(3) 0.131(4) Uani 1 1 d G . .
H50 H 0.2192 -0.5156 -0.2893 0.158 Uiso 1 1 calc R . .
C51 C 0.2261(5) -0.3914(4) -0.2669(2) 0.124(4) Uani 1 1 d G . .
H51 H 0.1874 -0.3922 -0.2983 0.148 Uiso 1 1 calc R . .
C52 C 0.2637(4) -0.3169(3) -0.2263(2) 0.089(3) Uani 1 1 d G . .
H52 H 0.2508 -0.2668 -0.2299 0.106 Uiso 1 1 calc R . .
C53 C 0.3234(2) 0.1941(2) 0.33606(14) 0.0428(13) Uani 1 1 d G . .
C54 C 0.3518(2) 0.2286(2) 0.39250(13) 0.0533(15) Uani 1 1 d G . .
C55 C 0.4389(2) 0.2301(2) 0.41453(10) 0.0503(14) Uani 1 1 d G . .
H55 H 0.4583 0.2536 0.4531 0.060 Uiso 1 1 calc R . .
C56 C 0.49758(19) 0.1972(2) 0.38011(12) 0.0396(12) Uani 1 1 d G D .
C57 C 0.4692(2) 0.1628(2) 0.32366(11) 0.0417(12) Uani 1 1 d G . .
H57 H 0.5093 0.1404 0.3001 0.050 Uiso 1 1 calc R . .
C58 C 0.3821(2) 0.1613(2) 0.30164(9) 0.0417(13) Uani 1 1 d G . .
C59 C 0.2902(6) 0.2664(6) 0.4310(3) 0.088(3) Uani 1 1 d . . .
H59A H 0.3222 0.2879 0.4689 0.132 Uiso 1 1 calc R . .
H59B H 0.2304 0.2228 0.4314 0.132 Uiso 1 1 calc R . .
H59C H 0.2781 0.3129 0.4177 0.132 Uiso 1 1 calc R . .
C60 C 0.3508(5) 0.1236(4) 0.2401(2) 0.0579(16) Uani 1 1 d . . .
H60A H 0.2883 0.1278 0.2317 0.087 Uiso 1 1 calc R . .
H60B H 0.3484 0.0641 0.2310 0.087 Uiso 1 1 calc R . .
H60C H 0.3955 0.1547 0.2179 0.087 Uiso 1 1 calc R . .
C61 C 0.5932(4) 0.1922(3) 0.4031(2) 0.0431(13) Uani 1 1 d . . .
C62 C 0.6183(5) 0.2368(4) 0.4659(2) 0.0592(17) Uani 0.70 1 d P D 1
H62A H 0.6077 0.2925 0.4717 0.071 Uiso 0.70 1 calc PR D 1
H62B H 0.5741 0.2029 0.4876 0.071 Uiso 0.70 1 calc PR D 1
C63A C 0.7139(7) 0.2499(6) 0.4888(4) 0.062(2) Uiso 0.70 1 d P D 1
H63A H 0.7229 0.1943 0.4875 0.074 Uiso 0.70 1 calc PR D 1
H63B H 0.7224 0.2808 0.5284 0.074 Uiso 0.70 1 calc PR D 1
C64A C 0.7861(9) 0.2980(7) 0.4582(4) 0.074(3) Uiso 0.70 1 d P D 1
H64A H 0.8492 0.2996 0.4725 0.089 Uiso 0.70 1 calc PR D 1
H64B H 0.7843 0.3569 0.4645 0.089 Uiso 0.70 1 calc PR D 1
C65A C 0.7690(8) 0.2570(6) 0.3954(4) 0.065(2) Uiso 0.70 1 d P D 1
H65A H 0.8120 0.2951 0.3756 0.078 Uiso 0.70 1 calc PR D 1
H65B H 0.7851 0.2036 0.3889 0.078 Uiso 0.70 1 calc PR D 1
C66 C 0.6727(4) 0.2387(4) 0.3714(3) 0.0584(17) Uani 0.70 1 d P D 1
H66A H 0.6662 0.2041 0.3329 0.070 Uiso 0.70 1 calc PR D 1
H66B H 0.6629 0.2928 0.3688 0.070 Uiso 0.70 1 calc PR D 1
C62B C 0.6183(5) 0.2368(4) 0.4659(2) 0.0592(17) Uani 0.30 1 d P D 2
H62C H 0.5598 0.2223 0.4845 0.071 Uiso 0.30 1 calc PR D 2
H62D H 0.6614 0.2110 0.4814 0.071 Uiso 0.30 1 calc PR D 2
C63B C 0.6575(14) 0.3209(11) 0.4816(7) 0.045(4) Uiso 0.30 1 d P D 2
H63C H 0.6832 0.3356 0.5211 0.054 Uiso 0.30 1 calc PR D 2
H63D H 0.6074 0.3475 0.4795 0.054 Uiso 0.30 1 calc PR D 2
C64B C 0.7340(17) 0.3590(14) 0.4486(9) 0.060(5) Uiso 0.30 1 d P D 2
H64C H 0.7912 0.3448 0.4578 0.072 Uiso 0.30 1 calc PR D 2
H64D H 0.7492 0.4213 0.4586 0.072 Uiso 0.30 1 calc PR D 2
C65B C 0.7040(17) 0.3262(13) 0.3860(9) 0.058(5) Uiso 0.30 1 d P D 2
H65C H 0.6531 0.3481 0.3759 0.069 Uiso 0.30 1 calc PR D 2
H65D H 0.7579 0.3473 0.3649 0.069 Uiso 0.30 1 calc PR D 2
C66B C 0.6727(4) 0.2387(4) 0.3714(3) 0.0584(17) Uani 0.30 1 d P D 2
H66C H 0.7274 0.2186 0.3763 0.070 Uiso 0.30 1 calc PR D 2
H66D H 0.6508 0.2210 0.3311 0.070 Uiso 0.30 1 calc PR D 2
C67 C 0.5806(2) 0.09582(14) 0.39428(13) 0.0409(12) Uani 1 1 d G D .
C68 C 0.6336(2) 0.05521(19) 0.36001(13) 0.0443(13) Uani 1 1 d G . .
H68 H 0.6836 0.0870 0.3430 0.053 Uiso 1 1 calc R D .
C69 C 0.6136(2) -0.03194(19) 0.35069(12) 0.0407(12) Uani 1 1 d G D .
C70 C 0.5405(2) -0.07847(14) 0.37562(13) 0.0406(12) Uani 1 1 d G . .
C71 C 0.4875(2) -0.03786(19) 0.40989(13) 0.0434(13) Uani 1 1 d G D .
C72 C 0.5075(2) 0.0493(2) 0.41922(13) 0.0456(13) Uani 1 1 d G . .
H72 H 0.4713 0.0770 0.4426 0.055 Uiso 1 1 calc R D .
C73 C 0.6702(5) -0.0776(4) 0.3131(3) 0.0613(17) Uani 1 1 d . . .
H73A H 0.7194 -0.0364 0.2992 0.092 Uiso 1 1 calc R D .
H73B H 0.6286 -0.1181 0.2815 0.092 Uiso 1 1 calc R . .
H73C H 0.6992 -0.1077 0.3343 0.092 Uiso 1 1 calc R . .
C74 C 0.4031(4) -0.0883(4) 0.4354(3) 0.0541(15) Uani 1 1 d . . .
H74A H 0.3751 -0.0493 0.4586 0.081 Uiso 1 1 calc R D .
H74B H 0.4241 -0.1210 0.4584 0.081 Uiso 1 1 calc R . .
H74C H 0.3562 -0.1268 0.4054 0.081 Uiso 1 1 calc R . .
C75 C 0.5239(4) -0.2148(4) 0.4001(2) 0.0446(13) Uani 1 1 d . . .
C76A C 0.4771(6) -0.3053(3) 0.3766(4) 0.042(3) Uiso 0.50 1 d PG A -1
C77A C 0.3932(6) -0.3317(4) 0.3425(4) 0.045(3) Uiso 0.50 1 d PG A -1
H77A H 0.3656 -0.2912 0.3348 0.054 Uiso 0.50 1 calc PR A -1
C78A C 0.3497(5) -0.4173(4) 0.3197(3) 0.046(3) Uiso 0.50 1 d PG A -1
C79A C 0.3901(6) -0.4765(3) 0.3309(4) 0.063(3) Uiso 0.50 1 d PG A -1
H79A H 0.3604 -0.5350 0.3153 0.076 Uiso 0.50 1 calc PR A -1
C80A C 0.4740(6) -0.4502(4) 0.3649(4) 0.070(4) Uiso 0.50 1 d PG A -1
C81A C 0.5175(5) -0.3646(5) 0.3878(4) 0.053(3) Uiso 0.50 1 d PG A -1
H81A H 0.5748 -0.3466 0.4110 0.063 Uiso 0.50 1 calc PR A -1
C82A C 0.4966(15) -0.5944(12) 0.3298(8) 0.100(5) Uiso 0.50 1 d P A -1
H82A H 0.5362 -0.6272 0.3390 0.149 Uiso 0.50 1 calc PR A -1
H82B H 0.5086 -0.5828 0.2929 0.149 Uiso 0.50 1 calc PR A -1
H82C H 0.4303 -0.6266 0.3294 0.149 Uiso 0.50 1 calc PR A -1
C83A C 0.2595(9) -0.4459(7) 0.2823(5) 0.046(3) Uiso 0.50 1 d P A -1
C76B C 0.4595(5) -0.3038(3) 0.3909(4) 0.044(3) Uiso 0.50 1 d PG B -2
C77B C 0.3767(6) -0.3306(4) 0.3558(3) 0.033(3) Uiso 0.50 1 d PG B -2
H77B H 0.3579 -0.2913 0.3397 0.040 Uiso 0.50 1 calc PR B -2
C78B C 0.3214(5) -0.4148(4) 0.3443(3) 0.038(2) Uiso 0.50 1 d PG B -2
C79B C 0.3488(6) -0.4722(3) 0.3679(4) 0.064(3) Uiso 0.50 1 d PG B -2
H79B H 0.3110 -0.5297 0.3600 0.076 Uiso 0.50 1 calc PR B -2
C80B C 0.4316(6) -0.4454(4) 0.4030(4) 0.071(4) Uiso 0.50 1 d PG B -2
C81B C 0.4869(5) -0.3612(5) 0.4145(4) 0.053(3) Uiso 0.50 1 d PG B -2
H81B H 0.5435 -0.3429 0.4385 0.064 Uiso 0.50 1 calc PR B -2
C82B C 0.511(4) -0.481(3) 0.4754(18) 0.25(2) Uiso 0.50 1 d P B -2
H82D H 0.5120 -0.5306 0.4894 0.369 Uiso 0.50 1 calc PR B -2
H82E H 0.4910 -0.4420 0.5040 0.369 Uiso 0.50 1 calc PR B -2
H82F H 0.5742 -0.4527 0.4665 0.369 Uiso 0.50 1 calc PR B -2
C83B C 0.2320(8) -0.4433(6) 0.3074(5) 0.038(2) Uiso 0.50 1 d P B -2
C84 C 0.1572(3) -0.4062(2) 0.22401(18) 0.069(2) Uani 1 1 d G . .
C85 C 0.1680(3) -0.4190(2) 0.1673(2) 0.073(2) Uani 1 1 d G A .
C86 C 0.0963(3) -0.4200(2) 0.12992(14) 0.0639(19) Uani 1 1 d G A .
H86 H 0.1036 -0.4288 0.0911 0.077 Uiso 1 1 calc R . .
C87 C 0.0137(3) -0.4082(2) 0.14932(16) 0.0534(16) Uani 1 1 d G A .
C88 C 0.0029(3) -0.3954(2) 0.20607(17) 0.0632(19) Uani 1 1 d G A .
H88 H -0.0535 -0.3874 0.2193 0.076 Uiso 1 1 calc R . .
C89 C 0.0747(3) -0.3944(3) 0.24342(14) 0.070(2) Uani 1 1 d G A .
C90 C 0.2581(7) -0.4321(6) 0.1453(4) 0.111(4) Uani 1 1 d . . .
H90A H 0.2527 -0.4416 0.1045 0.167 Uiso 1 1 calc R A .
H90B H 0.2680 -0.4813 0.1559 0.167 Uiso 1 1 calc R . .
H90C H 0.3114 -0.3818 0.1613 0.167 Uiso 1 1 calc R . .
C91 C 0.0624(8) -0.3796(6) 0.3060(4) 0.104(3) Uani 1 1 d . . .
H91A H -0.0002 -0.3743 0.3121 0.156 Uiso 1 1 calc R A .
H91B H 0.1103 -0.3275 0.3260 0.156 Uiso 1 1 calc R . .
H91C H 0.0692 -0.4274 0.3199 0.156 Uiso 1 1 calc R . .
C92 C -0.0635(5) -0.3971(3) 0.1094(3) 0.0526(16) Uani 1 1 d . . .
C93 C -0.1605(5) -0.4572(3) 0.1166(3) 0.073(2) Uani 1 1 d . A .
H93A H -0.1773 -0.4385 0.1547 0.088 Uiso 1 1 calc R . .
H93B H -0.1558 -0.5149 0.1127 0.088 Uiso 1 1 calc R . .
C94 C -0.2403(5) -0.4603(4) 0.0734(4) 0.080(2) Uani 1 1 d . . .
H94A H -0.2979 -0.5056 0.0767 0.095 Uiso 1 1 calc R A .
H94B H -0.2544 -0.4060 0.0826 0.095 Uiso 1 1 calc R . .
C95 C -0.2159(6) -0.4762(4) 0.0136(4) 0.089(3) Uani 1 1 d . A .
H95A H -0.2135 -0.5348 0.0016 0.107 Uiso 1 1 calc R . .
H95B H -0.2652 -0.4697 -0.0110 0.107 Uiso 1 1 calc R . .
C96 C -0.1237(6) -0.4160(4) 0.0083(3) 0.076(2) Uani 1 1 d . . .
H96A H -0.1282 -0.3579 0.0169 0.091 Uiso 1 1 calc R A .
H96B H -0.1080 -0.4290 -0.0307 0.091 Uiso 1 1 calc R . .
C97 C -0.0447(5) -0.4201(4) 0.0476(3) 0.0642(19) Uani 1 1 d . A .
H97A H 0.0157 -0.3804 0.0417 0.077 Uiso 1 1 calc R . .
H97B H -0.0391 -0.4778 0.0385 0.077 Uiso 1 1 calc R . .
C98 C -0.0558(2) -0.30177(12) 0.12735(14) 0.0439(14) Uani 1 1 d G A .
C99 C 0.0280(2) -0.24351(18) 0.12047(14) 0.0452(13) Uani 1 1 d G . .
H99 H 0.0765 -0.2625 0.1037 0.054 Uiso 1 1 calc R A .
C100 C 0.0407(2) -0.15742(16) 0.13817(14) 0.0448(14) Uani 1 1 d G A .
C101 C -0.0303(2) -0.12959(13) 0.16275(14) 0.0405(13) Uani 1 1 d G . .
C102 C -0.1141(2) -0.18785(18) 0.16964(14) 0.0422(13) Uani 1 1 d G A .
C103 C -0.1269(2) -0.27393(16) 0.15194(15) 0.0423(13) Uani 1 1 d G . .
H103 H -0.1842 -0.3137 0.1566 0.051 Uiso 1 1 calc R A .
C104 C 0.1334(5) -0.0946(4) 0.1316(3) 0.0658(18) Uani 1 1 d . . .
H10A H 0.1750 -0.1251 0.1138 0.099 Uiso 1 1 calc R A .
H10B H 0.1630 -0.0602 0.1684 0.099 Uiso 1 1 calc R . .
H10C H 0.1220 -0.0578 0.1084 0.099 Uiso 1 1 calc R . .
C105 C -0.1947(5) -0.1595(4) 0.1948(3) 0.0627(18) Uani 1 1 d . . .
H10D H -0.2476 -0.2093 0.1959 0.094 Uiso 1 1 calc R A .
H10E H -0.2145 -0.1261 0.1718 0.094 Uiso 1 1 calc R . .
H10F H -0.1736 -0.1250 0.2327 0.094 Uiso 1 1 calc R . .
C106 C -0.0312(4) 0.0121(3) 0.1562(2) 0.0420(13) Uani 1 1 d . . .
C107 C 0.0099(2) 0.10377(13) 0.18479(15) 0.0442(13) Uani 1 1 d G A .
C108 C -0.0322(2) 0.16155(18) 0.17303(16) 0.0517(16) Uani 1 1 d G . .
H108 H -0.0866 0.1428 0.1472 0.062 Uiso 1 1 calc R A .
C109 C 0.0052(3) 0.24676(16) 0.19908(19) 0.0603(18) Uani 1 1 d G A .
C110 C 0.0848(3) 0.27418(13) 0.23688(17) 0.0542(16) Uani 1 1 d G . .
H110 H 0.1104 0.3324 0.2547 0.065 Uiso 1 1 calc R A .
C111 C 0.1270(2) 0.21640(18) 0.24864(15) 0.0463(14) Uani 1 1 d G A .
C112 C 0.0895(2) 0.13119(16) 0.22260(16) 0.0447(13) Uani 1 1 d G . .
H112 H 0.1184 0.0917 0.2306 0.054 Uiso 1 1 calc R A .
C113 C -0.0007(7) 0.3866(4) 0.2058(5) 0.122(5) Uani 1 1 d . . .
H11A H -0.0404 0.4161 0.1921 0.182 Uiso 1 1 calc R . .
H11B H 0.0622 0.4053 0.1933 0.182 Uiso 1 1 calc R . .
H11C H 0.0039 0.3994 0.2466 0.182 Uiso 1 1 calc R . .
C114 C 0.2150(4) 0.2453(3) 0.2869(3) 0.0498(15) Uani 1 1 d . . .
O1M O 0.0784(8) -0.1307(5) -0.0144(3) 0.150(4) Uani 1 1 d . . .
H1M H 0.0215 -0.1402 -0.0197 0.225 Uiso 1 1 d R . .
C1M C 0.1209(6) -0.0644(7) -0.0278(4) 0.094(3) Uani 1 1 d . . .
H1M1 H 0.1026 -0.0175 -0.0058 0.141 Uiso 1 1 calc R . .
H1M2 H 0.1051 -0.0702 -0.0676 0.141 Uiso 1 1 calc R . .
H1M3 H 0.1888 -0.0532 -0.0206 0.141 Uiso 1 1 calc R . .
O2AM O -0.2284(7) -0.1497(6) 0.0399(4) 0.068(2) Uiso 0.50 1 d PD E 1
H2AM H -0.1782 -0.1338 0.0268 0.102 Uiso 0.50 1 d PR E 1
C2AM C -0.2907(10) -0.2244(7) 0.0019(5) 0.068(2) Uiso 0.50 1 d PD E 1
H2A1 H -0.3561 -0.2281 0.0081 0.102 Uiso 0.50 1 calc PR E 1
H2A2 H -0.2779 -0.2748 0.0087 0.102 Uiso 0.50 1 calc PR E 1
H2A3 H -0.2802 -0.2207 -0.0366 0.102 Uiso 0.50 1 calc PR E 1
O2BM O -0.2274(12) -0.1486(9) 0.0678(7) 0.119(4) Uiso 0.50 1 d PD F 2
H2BM H -0.1777 -0.1126 0.0815 0.179 Uiso 0.50 1 d PR F 2
C2BM C -0.2074(18) -0.2157(12) 0.0278(8) 0.119(4) Uiso 0.50 1 d PD F 2
H2B1 H -0.1536 -0.1914 0.0082 0.179 Uiso 0.50 1 calc PR F 2
H2B2 H -0.2624 -0.2458 0.0008 0.179 Uiso 0.50 1 calc PR F 2
H2B3 H -0.1925 -0.2553 0.0474 0.179 Uiso 0.50 1 calc PR F 2
O3AM O 0.0899(14) -0.5809(12) 0.4030(8) 0.153(5) Uiso 0.50 1 d PD G 1
H3AM H 0.0967 -0.6278 0.3987 0.230 Uiso 0.50 1 d PR G 1
C3AM C -0.0067(14) -0.5924(18) 0.3840(12) 0.153(5) Uiso 0.50 1 d PD G 1
H3A1 H -0.0489 -0.6365 0.3994 0.230 Uiso 0.50 1 calc PR G 1
H3A2 H -0.0154 -0.6093 0.3432 0.230 Uiso 0.50 1 calc PR G 1
H3A3 H -0.0210 -0.5393 0.3967 0.230 Uiso 0.50 1 calc PR G 1
O3BM O 0.157(3) -0.583(2) 0.3868(14) 0.249(12) Uiso 0.50 1 d PD H 2
H3BM H 0.1679 -0.5619 0.3600 0.373 Uiso 0.50 1 d PR H 2
C3BM C 0.204(3) -0.520(3) 0.4366(16) 0.249(12) Uiso 0.50 1 d PD H 2
H3B1 H 0.1824 -0.5406 0.4697 0.373 Uiso 0.50 1 calc PR H 2
H3B2 H 0.1894 -0.4675 0.4371 0.373 Uiso 0.50 1 calc PR H 2
H3B3 H 0.2719 -0.5096 0.4367 0.373 Uiso 0.50 1 calc PR H 2
O4AM O -0.0546(10) -0.3439(9) 0.4462(6) 0.120(4) Uiso 0.50 1 d PD I 1
H4AM H -0.0240 -0.2949 0.4609 0.180 Uiso 0.50 1 d PR I 1
C4AM C -0.1486(11) -0.3632(15) 0.4640(10) 0.120(4) Uiso 0.50 1 d PD I 1
H4A1 H -0.1615 -0.4130 0.4800 0.180 Uiso 0.50 1 calc PR I 1
H4A2 H -0.1944 -0.3748 0.4319 0.180 Uiso 0.50 1 calc PR I 1
H4A3 H -0.1536 -0.3149 0.4923 0.180 Uiso 0.50 1 calc PR I 1
O4BM O -0.2644(15) -0.4532(15) 0.4316(10) 0.190(7) Uiso 0.50 1 d PD J 2
H4BM H -0.2807 -0.4159 0.4219 0.285 Uiso 0.50 1 d PR J 2
C4BM C -0.1708(18) -0.449(2) 0.4155(15) 0.190(7) Uiso 0.50 1 d PD J 2
H4B1 H -0.1728 -0.4636 0.3747 0.285 Uiso 0.50 1 calc PR J 2
H4B2 H -0.1481 -0.4884 0.4311 0.285 Uiso 0.50 1 calc PR J 2
H4B3 H -0.1284 -0.3912 0.4299 0.285 Uiso 0.50 1 calc PR J 2
O5AM O 0.5786(12) -0.3753(10) 0.2554(6) 0.131(4) Uiso 0.50 1 d PD K 1
H5AM H 0.6125 -0.3295 0.2738 0.197 Uiso 0.50 1 d PR K 1
C5AM C 0.6089(19) -0.3930(16) 0.2000(7) 0.131(4) Uiso 0.50 1 d PD K 1
H5A1 H 0.6189 -0.3431 0.1843 0.197 Uiso 0.50 1 calc PR K 1
H5A2 H 0.5605 -0.4409 0.1760 0.197 Uiso 0.50 1 calc PR K 1
H5A3 H 0.6677 -0.4068 0.2021 0.197 Uiso 0.50 1 calc PR K 1
O5BM O 0.484(2) -0.437(2) 0.2261(13) 0.247(11) Uiso 0.50 1 d PD L 2
H5BM H 0.5392 -0.4187 0.2393 0.371 Uiso 0.50 1 d PR L 2
C5BM C 0.469(4) -0.488(3) 0.1695(15) 0.247(11) Uiso 0.50 1 d PD L 2
H5B1 H 0.4694 -0.5457 0.1703 0.371 Uiso 0.50 1 calc PR L 2
H5B2 H 0.5201 -0.4634 0.1481 0.371 Uiso 0.50 1 calc PR L 2
H5B3 H 0.4089 -0.4908 0.1519 0.371 Uiso 0.50 1 calc PR L 2
O6AM O -0.1277(9) -0.0502(7) -0.0485(5) 0.142(3) Uiso 0.75 1 d PD M 1
H6AM H -0.1726 -0.0452 -0.0314 0.212 Uiso 0.75 1 d PR M 1
C6AM C -0.1544(14) -0.1337(8) -0.0855(6) 0.142(3) Uiso 0.75 1 d PD M 1
H6A1 H -0.1024 -0.1397 -0.1077 0.212 Uiso 0.75 1 calc PR M 1
H6A2 H -0.2099 -0.1414 -0.1105 0.212 Uiso 0.75 1 calc PR M 1
H6A3 H -0.1690 -0.1766 -0.0634 0.212 Uiso 0.75 1 calc PR M 1
O6BM O -0.269(3) -0.316(2) -0.1371(15) 0.151(10) Uiso 0.25 1 d PD N 2
H6BM H -0.2128 -0.3087 -0.1401 0.226 Uiso 0.25 1 d PR N 2
C6BM C -0.323(4) -0.379(3) -0.1848(19) 0.151(10) Uiso 0.25 1 d PD N 2
H6B1 H -0.3090 -0.3593 -0.2189 0.226 Uiso 0.25 1 calc PR N 2
H6B2 H -0.3902 -0.3907 -0.1803 0.226 Uiso 0.25 1 calc PR N 2
H6B3 H -0.3065 -0.4316 -0.1873 0.226 Uiso 0.25 1 calc PR N 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'
N N 0.0061 0.0033 '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'
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
C80A O7A C82A 112.6(11) . . ?
C82B O7B C80B 119(2) . . ?
C109 O10 C113 117.2(4) . . ?
C1 N1 C21 122.6(5) . . ?
C23 N2 C22 122.4(4) . . ?
C30 N3 C31 123.2(5) . . ?
C33 N4 C32 123.8(5) . . ?
C114 N5 C53 123.5(5) . . ?
C75 N6 C70 123.9(4) . . ?
C83A N7A C84 120.7(10) . . ?
C83B N7B C84 131.5(8) . . ?
C106 N8 C101 124.4(4) . . ?
O1 C1 N1 121.1(5) . . ?
O1 C1 C2 123.5(5) . . ?
N1 C1 C2 115.4(5) . . ?
C3A C2 C1 103.5(5) . . ?
C3A C2 C9 106.0(5) . . ?
C1 C2 C9 109.1(4) . . ?
C3A C2 C15 121.6(5) . . ?
C1 C2 C15 110.7(4) . . ?
C9 C2 C15 105.5(4) . . ?
C3A C2 C3B 16.8(4) . . ?
C1 C2 C3B 104.9(5) . . ?
C9 C2 C3B 120.1(5) . . ?
C15 C2 C3B 106.6(5) . . ?
C4A C3A C8A 120.0 . . ?
C4A C3A C2 118.0(5) . . ?
C8A C3A C2 121.8(5) . . ?
C3A C4A C5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C5A C6A C7A 120.0 . . ?
C8A C7A C6A 120.0 . . ?
C7A C8A C3A 120.0 . . ?
C4B C3B C8B 120.0 . . ?
C4B C3B C2 128.1(5) . . ?
C8B C3B C2 111.8(5) . . ?
C3B C4B C5B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C5B C6B C7B 120.0 . . ?
C8B C7B C6B 120.0 . . ?
C7B C8B C3B 120.0 . . ?
C10 C9 C14 120.0 . . ?
C10 C9 C2 117.9(3) . . ?
C14 C9 C2 122.0(3) . . ?
C9 C10 C11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C14 C13 C12 120.0 . . ?
C13 C14 C9 120.0 . . ?
C16 C15 C20 120.0 . . ?
C16 C15 C2 122.8(3) . . ?
C20 C15 C2 117.1(3) . . ?
C17 C16 C15 120.0 . . ?
C18 C17 C16 120.0 . . ?
C17 C18 C19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C19 C20 C15 120.0 . . ?
N1 C21 C22 111.0(5) . . ?
N2 C22 C21 111.4(5) . . ?
O2 C23 N2 121.4(5) . . ?
O2 C23 C24 119.9(5) . . ?
N2 C23 C24 118.7(4) . . ?
C25 C24 C29 120.0 . . ?
C25 C24 C23 124.7(3) . . ?
C29 C24 C23 115.3(3) . . ?
O3 C25 C24 119.7(3) . . ?
O3 C25 C26 120.3(3) . . ?
C24 C25 C26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 C30 119.0(3) . . ?
C27 C26 C30 120.9(3) . . ?
C28 C27 C26 120.0 . . ?
C27 C28 C29 120.0 . . ?
C28 C29 C24 120.0 . . ?
O4 C30 N3 121.4(5) . . ?
O4 C30 C26 119.2(5) . . ?
N3 C30 C26 119.4(5) . . ?
N3 C31 C32 111.7(5) . . ?
N4 C32 C31 112.1(5) . . ?
O5 C33 N4 121.8(6) . . ?
O5 C33 C34 122.3(6) . . ?
N4 C33 C34 115.8(5) . . ?
C33 C34 C35 109.5(4) . . ?
C33 C34 C41 106.0(4) . . ?
C35 C34 C41 113.6(4) . . ?
C33 C34 C47 111.7(5) . . ?
C35 C34 C47 105.6(4) . . ?
C41 C34 C47 110.6(4) . . ?
C36 C35 C40 120.0 . . ?
C36 C35 C34 117.9(3) . . ?
C40 C35 C34 122.1(3) . . ?
C37 C36 C35 120.0 . . ?
C36 C37 C38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C39 C40 C35 120.0 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 C34 116.7(3) . . ?
C46 C41 C34 123.3(3) . . ?
C43 C42 C41 120.0 . . ?
C42 C43 C44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C44 C45 C46 120.0 . . ?
C45 C46 C41 120.0 . . ?
C48 C47 C52 120.0 . . ?
C48 C47 C34 118.4(4) . . ?
C52 C47 C34 121.5(4) . . ?
C49 C48 C47 120.0 . . ?
C48 C49 C50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C50 C51 C52 120.0 . . ?
C51 C52 C47 120.0 . . ?
C54 C53 C58 120.0 . . ?
C54 C53 N5 121.5(3) . . ?
C58 C53 N5 118.4(3) . . ?
C55 C54 C53 120.0 . . ?
C55 C54 C59 118.6(4) . . ?
C53 C54 C59 121.3(4) . . ?
C54 C55 C56 120.0 . . ?
C55 C56 C57 120.0 . . ?
C55 C56 C61 122.2(3) . . ?
C57 C56 C61 117.7(3) . . ?
C58 C57 C56 120.0 . . ?
C57 C58 C53 120.0 . . ?
C57 C58 C60 120.2(3) . . ?
C53 C58 C60 119.8(3) . . ?
C62 C61 C66 106.7(5) . . ?
C62 C61 C56 112.1(5) . . ?
C66 C61 C56 109.0(4) . . ?
C62 C61 C67 110.3(4) . . ?
C66 C61 C67 113.5(5) . . ?
C56 C61 C67 105.4(4) . . ?
C63A C62 C61 116.3(7) . . ?
C62 C63A C64A 112.7(8) . . ?
C63A C64A C65A 110.6(9) . . ?
C66 C65A C64A 114.5(9) . . ?
C65A C66 C61 116.5(6) . . ?
C63B C64B C65B 110.7(18) . . ?
C68 C67 C72 120.0 . . ?
C68 C67 C61 123.2(3) . . ?
C72 C67 C61 116.6(3) . . ?
C67 C68 C69 120.0 . . ?
C68 C69 C70 120.0 . . ?
C68 C69 C73 120.8(3) . . ?
C70 C69 C73 119.2(3) . . ?
C71 C70 C69 120.0 . . ?
C71 C70 N6 119.3(3) . . ?
C69 C70 N6 120.5(3) . . ?
C70 C71 C72 120.0 . . ?
C70 C71 C74 121.0(3) . . ?
C72 C71 C74 118.9(3) . . ?
C71 C72 C67 120.0 . . ?
O6 C75 N6 123.4(5) . . ?
O6 C75 C76A 125.8(5) . . ?
N6 C75 C76A 110.4(5) . . ?
O6 C75 C76B 117.7(5) . . ?
N6 C75 C76B 118.1(5) . . ?
C76A C75 C76B 17.3(5) . . ?
C77A C76A C81A 120.0 . . ?
C77A C76A C75 120.1(5) . . ?
C81A C76A C75 119.9(5) . . ?
C78A C77A C76A 120.0 . . ?
C77A C78A C79A 120.0 . . ?
C77A C78A C83A 120.1(6) . . ?
C79A C78A C83A 119.9(6) . . ?
C80A C79A C78A 120.0 . . ?
O7A C80A C79A 125.2(8) . . ?
O7A C80A C81A 114.8(8) . . ?
C79A C80A C81A 120.0 . . ?
C80A C81A C76A 120.0 . . ?
O8A C83A N7A 122.2(12) . . ?
O8A C83A C78A 121.9(10) . . ?
N7A C83A C78A 115.9(10) . . ?
C77B C76B C81B 120.0 . . ?
C77B C76B C75 120.6(5) . . ?
C81B C76B C75 119.2(5) . . ?
C78B C77B C76B 120.0 . . ?
C79B C78B C77B 120.0 . . ?
C79B C78B C83B 120.0(6) . . ?
C77B C78B C83B 120.0(6) . . ?
C78B C79B C80B 120.0 . . ?
C81B C80B C79B 120.0 . . ?
C81B C80B O7B 124.7(9) . . ?
C79B C80B O7B 115.1(9) . . ?
C80B C81B C76B 120.0 . . ?
O8B C83B N7B 121.2(10) . . ?
O8B C83B C78B 123.4(9) . . ?
N7B C83B C78B 115.4(9) . . ?
C85 C84 C89 120.0 . . ?
C85 C84 N7A 107.0(6) . . ?
C89 C84 N7A 132.1(5) . . ?
C85 C84 N7B 129.3(5) . . ?
C89 C84 N7B 110.3(5) . . ?
N7A C84 N7B 22.4(5) . . ?
C86 C85 C84 120.0 . . ?
C86 C85 C90 119.3(5) . . ?
C84 C85 C90 120.7(5) . . ?
C85 C86 C87 120.0 . . ?
C88 C87 C86 120.0 . . ?
C88 C87 C92 118.2(4) . . ?
C86 C87 C92 121.3(4) . . ?
C87 C88 C89 120.0 . . ?
C88 C89 C84 120.0 . . ?
C88 C89 C91 119.6(5) . . ?
C84 C89 C91 120.4(5) . . ?
C97 C92 C93 108.1(5) . . ?
C97 C92 C98 110.2(5) . . ?
C93 C92 C98 113.6(5) . . ?
C97 C92 C87 111.4(5) . . ?
C93 C92 C87 108.7(5) . . ?
C98 C92 C87 104.8(4) . . ?
C92 C93 C94 113.1(6) . . ?
C95 C94 C93 113.5(7) . . ?
C96 C95 C94 110.6(5) . . ?
C95 C96 C97 112.1(7) . . ?
C96 C97 C92 111.6(6) . . ?
C99 C98 C103 120.0 . . ?
C99 C98 C92 117.3(3) . . ?
C103 C98 C92 122.6(3) . . ?
C98 C99 C100 120.0 . . ?
C101 C100 C99 120.0 . . ?
C101 C100 C104 120.6(3) . . ?
C99 C100 C104 119.4(3) . . ?
C102 C101 C100 120.0 . . ?
C102 C101 N8 121.5(3) . . ?
C100 C101 N8 118.3(3) . . ?
C101 C102 C103 120.0 . . ?
C101 C102 C105 121.4(3) . . ?
C103 C102 C105 118.6(3) . . ?
C102 C103 C98 120.0 . . ?
O9 C106 N8 122.7(4) . . ?
O9 C106 C107 123.2(4) . . ?
N8 C106 C107 114.1(4) . . ?
C108 C107 C112 120.0 . . ?
C108 C107 C106 119.3(3) . . ?
C112 C107 C106 120.7(3) . . ?
C107 C108 C109 120.0 . . ?
O10 C109 C108 114.9(3) . . ?
O10 C109 C110 125.1(3) . . ?
C108 C109 C110 120.0 . . ?
C111 C110 C109 120.0 . . ?
C112 C111 C110 120.0 . . ?
C112 C111 C114 119.3(3) . . ?
C110 C111 C114 120.7(3) . . ?
C111 C112 C107 120.0 . . ?
O11 C114 N5 121.5(5) . . ?
O11 C114 C111 122.0(5) . . ?
N5 C114 C111 116.4(4) . . ?
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
O1 C1 1.237(6) . ?
O2 C23 1.251(6) . ?
O3 C25 1.354(4) . ?
O4 C30 1.254(7) . ?
O5 C33 1.217(8) . ?
O6 C75 1.223(6) . ?
O7A C80A 1.376(15) . ?
O7A C82A 1.68(2) . ?
O8A C83A 1.266(15) . ?
O7B C82B 1.39(5) . ?
O7B C80B 1.398(17) . ?
O8B C83B 1.227(13) . ?
O9 C106 1.229(6) . ?
O10 C109 1.355(4) . ?
O10 C113 1.433(8) . ?
O11 C114 1.231(7) . ?
N1 C1 1.342(7) . ?
N1 C21 1.445(7) . ?
N2 C23 1.337(7) . ?
N2 C22 1.457(7) . ?
N3 C30 1.325(8) . ?
N3 C31 1.468(7) . ?
N4 C33 1.340(8) . ?
N4 C32 1.456(8) . ?
N5 C114 1.359(7) . ?
N5 C53 1.433(5) . ?
N6 C75 1.361(7) . ?
N6 C70 1.433(5) . ?
N7A C83A 1.300(15) . ?
N7A C84 1.464(11) . ?
N7B C83B 1.372(14) . ?
N7B C84 1.472(10) . ?
N8 C106 1.353(6) . ?
N8 C101 1.425(4) . ?
C1 C2 1.553(8) . ?
C2 C3A 1.536(7) . ?
C2 C9 1.557(7) . ?
C2 C15 1.565(7) . ?
C2 C3B 1.615(7) . ?
C3A C4A 1.3900 . ?
C3A C8A 1.3900 . ?
C4A C5A 1.3900 . ?
C5A C6A 1.3900 . ?
C6A C7A 1.3900 . ?
C7A C8A 1.3900 . ?
C3B C4B 1.3900 . ?
C3B C8B 1.3900 . ?
C4B C5B 1.3900 . ?
C5B C6B 1.3900 . ?
C6B C7B 1.3900 . ?
C7B C8B 1.3900 . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C21 C22 1.530(8) . ?
C23 C24 1.512(6) . ?
C24 C25 1.3900 . ?
C24 C29 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C26 C30 1.502(6) . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C31 C32 1.520(8) . ?
C33 C34 1.553(9) . ?
C34 C35 1.553(6) . ?
C34 C41 1.564(6) . ?
C34 C47 1.565(6) . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C53 C54 1.3900 . ?
C53 C58 1.3900 . ?
C54 C55 1.3900 . ?
C54 C59 1.517(8) . ?
C55 C56 1.3900 . ?
C56 C57 1.3900 . ?
C56 C61 1.559(6) . ?
C57 C58 1.3900 . ?
C58 C60 1.517(6) . ?
C61 C62 1.552(8) . ?
C61 C66 1.553(8) . ?
C61 C67 1.561(6) . ?
C62 C63A 1.460(12) . ?
C63A C64A 1.481(15) . ?
C64A C65A 1.535(14) . ?
C65A C66 1.461(12) . ?
C63B C64B 1.49(3) . ?
C64B C65B 1.53(3) . ?
C67 C68 1.3900 . ?
C67 C72 1.3900 . ?
C68 C69 1.3900 . ?
C69 C70 1.3900 . ?
C69 C73 1.518(7) . ?
C70 C71 1.3900 . ?
C71 C72 1.3900 . ?
C71 C74 1.535(6) . ?
C75 C76A 1.470(8) . ?
C75 C76B 1.501(8) . ?
C76A C77A 1.3900 . ?
C76A C81A 1.3900 . ?
C77A C78A 1.3900 . ?
C78A C79A 1.3900 . ?
C78A C83A 1.505(13) . ?
C79A C80A 1.3900 . ?
C80A C81A 1.3900 . ?
C76B C77B 1.3900 . ?
C76B C81B 1.3900 . ?
C77B C78B 1.3900 . ?
C78B C79B 1.3900 . ?
C78B C83B 1.489(12) . ?
C79B C80B 1.3900 . ?
C80B C81B 1.3900 . ?
C84 C85 1.3900 . ?
C84 C89 1.3900 . ?
C85 C86 1.3900 . ?
C85 C90 1.525(11) . ?
C86 C87 1.3900 . ?
C87 C88 1.3900 . ?
C87 C92 1.579(6) . ?
C88 C89 1.3900 . ?
C89 C91 1.534(10) . ?
C92 C97 1.544(10) . ?
C92 C93 1.548(10) . ?
C92 C98 1.557(5) . ?
C93 C94 1.562(9) . ?
C94 C95 1.514(13) . ?
C95 C96 1.484(12) . ?
C96 C97 1.537(9) . ?
C98 C99 1.3900 . ?
C98 C103 1.3900 . ?
C99 C100 1.3900 . ?
C100 C101 1.3900 . ?
C100 C104 1.517(7) . ?
C101 C102 1.3900 . ?
C102 C103 1.3900 . ?
C102 C105 1.525(7) . ?
C106 C107 1.499(5) . ?
C107 C108 1.3900 . ?
C107 C112 1.3900 . ?
C108 C109 1.3900 . ?
C109 C110 1.3900 . ?
C110 C111 1.3900 . ?
C111 C112 1.3900 . ?
C111 C114 1.489(6) . ?
O1M C1M 1.238(11) . ?
O2AM C2AM 1.4502(10) . ?
O2BM C2BM 1.4501(10) . ?
O3AM C3AM 1.4497(10) . ?
O3BM C3BM 1.4500(10) . ?
O4AM C4AM 1.4499(10) . ?
O4BM C4BM 1.4501(10) . ?
O5AM C5AM 1.4501(10) . ?
O5BM C5BM 1.4501(10) . ?
O6AM C6AM 1.4502(10) . ?
O6BM C6BM 1.4500(10) . ?
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
C21 N1 C1 O1 -3.0(8) . . . . ?
C21 N1 C1 C2 177.0(5) . . . . ?
O1 C1 C2 C3A -117.6(6) . . . . ?
N1 C1 C2 C3A 62.4(6) . . . . ?
O1 C1 C2 C9 -5.1(7) . . . . ?
N1 C1 C2 C9 175.0(4) . . . . ?
O1 C1 C2 C15 110.5(6) . . . . ?
N1 C1 C2 C15 -69.4(6) . . . . ?
O1 C1 C2 C3B -134.9(6) . . . . ?
N1 C1 C2 C3B 45.1(6) . . . . ?
C1 C2 C3A C4A -124.0(5) . . . . ?
C9 C2 C3A C4A 121.3(5) . . . . ?
C15 C2 C3A C4A 1.1(8) . . . . ?
C3B C2 C3A C4A -27.2(15) . . . . ?
C1 C2 C3A C8A 51.3(7) . . . . ?
C9 C2 C3A C8A -63.5(6) . . . . ?
C15 C2 C3A C8A 176.3(5) . . . . ?
C3B C2 C3A C8A 148(2) . . . . ?
C8A C3A C4A C5A 0.0 . . . . ?
C2 C3A C4A C5A 175.3(7) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
C5A C6A C7A C8A 0.0 . . . . ?
C6A C7A C8A C3A 0.0 . . . . ?
C4A C3A C8A C7A 0.0 . . . . ?
C2 C3A C8A C7A -175.1(7) . . . . ?
C3A C2 C3B C4B 152(2) . . . . ?
C1 C2 C3B C4B -120.3(6) . . . . ?
C9 C2 C3B C4B 116.7(6) . . . . ?
C15 C2 C3B C4B -2.9(7) . . . . ?
C3A C2 C3B C8B -25.3(16) . . . . ?
C1 C2 C3B C8B 62.3(6) . . . . ?
C9 C2 C3B C8B -60.8(7) . . . . ?
C15 C2 C3B C8B 179.7(4) . . . . ?
C8B C3B C4B C5B 0.0 . . . . ?
C2 C3B C4B C5B -177.3(8) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C4B C5B C6B C7B 0.0 . . . . ?
C5B C6B C7B C8B 0.0 . . . . ?
C6B C7B C8B C3B 0.0 . . . . ?
C4B C3B C8B C7B 0.0 . . . . ?
C2 C3B C8B C7B 177.7(7) . . . . ?
C3A C2 C9 C10 174.7(4) . . . . ?
C1 C2 C9 C10 63.8(5) . . . . ?
C15 C2 C9 C10 -55.2(5) . . . . ?
C3B C2 C9 C10 -175.3(5) . . . . ?
C3A C2 C9 C14 -2.0(6) . . . . ?
C1 C2 C9 C14 -112.9(4) . . . . ?
C15 C2 C9 C14 128.2(4) . . . . ?
C3B C2 C9 C14 8.1(7) . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C2 C9 C10 C11 -176.7(5) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C9 0.0 . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
C2 C9 C14 C13 176.6(5) . . . . ?
C3A C2 C15 C16 -121.8(5) . . . . ?
C1 C2 C15 C16 -0.1(6) . . . . ?
C9 C2 C15 C16 117.8(4) . . . . ?
C3B C2 C15 C16 -113.6(5) . . . . ?
C3A C2 C15 C20 60.1(6) . . . . ?
C1 C2 C15 C20 -178.2(3) . . . . ?
C9 C2 C15 C20 -60.4(4) . . . . ?
C3B C2 C15 C20 68.3(5) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C2 C15 C16 C17 -178.1(4) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C2 C15 C20 C19 178.2(4) . . . . ?
C1 N1 C21 C22 84.1(7) . . . . ?
C23 N2 C22 C21 -80.5(7) . . . . ?
N1 C21 C22 N2 -175.4(4) . . . . ?
C22 N2 C23 O2 1.9(8) . . . . ?
C22 N2 C23 C24 -176.8(5) . . . . ?
O2 C23 C24 C25 178.8(4) . . . . ?
N2 C23 C24 C25 -2.5(6) . . . . ?
O2 C23 C24 C29 -2.7(6) . . . . ?
N2 C23 C24 C29 176.0(4) . . . . ?
C29 C24 C25 O3 176.9(4) . . . . ?
C23 C24 C25 O3 -4.7(5) . . . . ?
C29 C24 C25 C26 0.0 . . . . ?
C23 C24 C25 C26 178.4(4) . . . . ?
O3 C25 C26 C27 -176.9(4) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
O3 C25 C26 C30 6.7(5) . . . . ?
C24 C25 C26 C30 -176.4(4) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C30 C26 C27 C28 176.4(4) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C24 0.0 . . . . ?
C25 C24 C29 C28 0.0 . . . . ?
C23 C24 C29 C28 -178.5(4) . . . . ?
C31 N3 C30 O4 2.7(9) . . . . ?
C31 N3 C30 C26 -177.1(5) . . . . ?
C25 C26 C30 O4 -8.6(6) . . . . ?
C27 C26 C30 O4 175.0(4) . . . . ?
C25 C26 C30 N3 171.2(4) . . . . ?
C27 C26 C30 N3 -5.1(6) . . . . ?
C30 N3 C31 C32 -117.3(6) . . . . ?
C33 N4 C32 C31 -136.3(6) . . . . ?
N3 C31 C32 N4 66.4(7) . . . . ?
C32 N4 C33 O5 0.7(9) . . . . ?
C32 N4 C33 C34 -179.0(5) . . . . ?
O5 C33 C34 C35 100.9(7) . . . . ?
N4 C33 C34 C35 -79.4(6) . . . . ?
O5 C33 C34 C41 -136.2(6) . . . . ?
N4 C33 C34 C41 43.4(6) . . . . ?
O5 C33 C34 C47 -15.7(8) . . . . ?
N4 C33 C34 C47 164.0(5) . . . . ?
C33 C34 C35 C36 -179.6(4) . . . . ?
C41 C34 C35 C36 62.2(5) . . . . ?
C47 C34 C35 C36 -59.2(5) . . . . ?
C33 C34 C35 C40 0.4(6) . . . . ?
C41 C34 C35 C40 -117.8(4) . . . . ?
C47 C34 C35 C40 120.8(4) . . . . ?
C40 C35 C36 C37 0.0 . . . . ?
C34 C35 C36 C37 180.0(4) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C35 0.0 . . . . ?
C36 C35 C40 C39 0.0 . . . . ?
C34 C35 C40 C39 -180.0(4) . . . . ?
C33 C34 C41 C42 58.9(5) . . . . ?
C35 C34 C41 C42 179.2(3) . . . . ?
C47 C34 C41 C42 -62.2(5) . . . . ?
C33 C34 C41 C46 -119.7(4) . . . . ?
C35 C34 C41 C46 0.5(6) . . . . ?
C47 C34 C41 C46 119.1(4) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
C34 C41 C42 C43 -178.7(4) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
C34 C41 C46 C45 178.6(4) . . . . ?
C33 C34 C47 C48 55.4(6) . . . . ?
C35 C34 C47 C48 -63.5(5) . . . . ?
C41 C34 C47 C48 173.2(4) . . . . ?
C33 C34 C47 C52 -127.9(5) . . . . ?
C35 C34 C47 C52 113.1(5) . . . . ?
C41 C34 C47 C52 -10.2(6) . . . . ?
C52 C47 C48 C49 0.0 . . . . ?
C34 C47 C48 C49 176.7(5) . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 C47 0.0 . . . . ?
C48 C47 C52 C51 0.0 . . . . ?
C34 C47 C52 C51 -176.6(6) . . . . ?
C114 N5 C53 C54 96.1(6) . . . . ?
C114 N5 C53 C58 -87.2(5) . . . . ?
C58 C53 C54 C55 0.0 . . . . ?
N5 C53 C54 C55 176.6(4) . . . . ?
C58 C53 C54 C59 178.9(6) . . . . ?
N5 C53 C54 C59 -4.5(6) . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C59 C54 C55 C56 -178.9(5) . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C54 C55 C56 C61 -176.1(4) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C61 C56 C57 C58 176.3(3) . . . . ?
C56 C57 C58 C53 0.0 . . . . ?
C56 C57 C58 C60 -179.9(4) . . . . ?
C54 C53 C58 C57 0.0 . . . . ?
N5 C53 C58 C57 -176.7(4) . . . . ?
C54 C53 C58 C60 179.9(4) . . . . ?
N5 C53 C58 C60 3.2(5) . . . . ?
C55 C56 C61 C62 -6.6(5) . . . . ?
C57 C56 C61 C62 177.2(4) . . . . ?
C55 C56 C61 C66 -124.5(4) . . . . ?
C57 C56 C61 C66 59.3(5) . . . . ?
C55 C56 C61 C67 113.4(3) . . . . ?
C57 C56 C61 C67 -62.8(4) . . . . ?
C66 C61 C62 C63A -49.4(8) . . . . ?
C56 C61 C62 C63A -168.6(6) . . . . ?
C67 C61 C62 C63A 74.3(7) . . . . ?
C61 C62 C63A C64A 56.4(10) . . . . ?
C62 C63A C64A C65A -52.9(12) . . . . ?
C63A C64A C65A C66 49.8(12) . . . . ?
C64A C65A C66 C61 -48.5(11) . . . . ?
C62 C61 C66 C65A 45.4(8) . . . . ?
C56 C61 C66 C65A 166.7(6) . . . . ?
C67 C61 C66 C65A -76.2(8) . . . . ?
C62 C61 C67 C68 -121.4(4) . . . . ?
C66 C61 C67 C68 -1.8(5) . . . . ?
C56 C61 C67 C68 117.4(3) . . . . ?
C62 C61 C67 C72 63.5(5) . . . . ?
C66 C61 C67 C72 -176.9(3) . . . . ?
C56 C61 C67 C72 -57.8(4) . . . . ?
C72 C67 C68 C69 0.0 . . . . ?
C61 C67 C68 C69 -175.0(3) . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C67 C68 C69 C73 179.6(4) . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C73 C69 C70 C71 -179.6(4) . . . . ?
C68 C69 C70 N6 174.7(3) . . . . ?
C73 C69 C70 N6 -4.8(4) . . . . ?
C75 N6 C70 C71 -71.0(6) . . . . ?
C75 N6 C70 C69 114.2(5) . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
N6 C70 C71 C72 -174.8(3) . . . . ?
C69 C70 C71 C74 176.7(4) . . . . ?
N6 C70 C71 C74 1.9(4) . . . . ?
C70 C71 C72 C67 0.0 . . . . ?
C74 C71 C72 C67 -176.8(4) . . . . ?
C68 C67 C72 C71 0.0 . . . . ?
C61 C67 C72 C71 175.3(3) . . . . ?
C70 N6 C75 O6 -15.3(9) . . . . ?
C70 N6 C75 C76A 171.1(6) . . . . ?
C70 N6 C75 C76B 154.1(6) . . . . ?
O6 C75 C76A C77A 149.8(6) . . . . ?
N6 C75 C76A C77A -36.8(8) . . . . ?
C76B C75 C76A C77A 82.9(17) . . . . ?
O6 C75 C76A C81A -31.1(10) . . . . ?
N6 C75 C76A C81A 142.3(6) . . . . ?
C76B C75 C76A C81A -98.0(17) . . . . ?
C81A C76A C77A C78A 0.0 . . . . ?
C75 C76A C77A C78A 179.1(8) . . . . ?
C76A C77A C78A C79A 0.0 . . . . ?
C76A C77A C78A C83A -179.3(10) . . . . ?
C77A C78A C79A C80A 0.0 . . . . ?
C83A C78A C79A C80A 179.3(9) . . . . ?
C82A O7A C80A C79A 24.0(15) . . . . ?
C82A O7A C80A C81A -154.4(10) . . . . ?
C78A C79A C80A O7A -178.3(11) . . . . ?
C78A C79A C80A C81A 0.0 . . . . ?
O7A C80A C81A C76A 178.5(10) . . . . ?
C79A C80A C81A C76A 0.0 . . . . ?
C77A C76A C81A C80A 0.0 . . . . ?
C75 C76A C81A C80A -179.1(8) . . . . ?
C84 N7A C83A O8A 11.9(19) . . . . ?
C84 N7A C83A C78A -167.3(9) . . . . ?
C77A C78A C83A O8A -148.2(11) . . . . ?
C79A C78A C83A O8A 32.5(16) . . . . ?
C77A C78A C83A N7A 30.9(15) . . . . ?
C79A C78A C83A N7A -148.4(10) . . . . ?
O6 C75 C76B C77B 152.0(6) . . . . ?
N6 C75 C76B C77B -18.0(9) . . . . ?
C76A C75 C76B C77B -85.4(17) . . . . ?
O6 C75 C76B C81B -32.9(9) . . . . ?
N6 C75 C76B C81B 157.1(5) . . . . ?
C76A C75 C76B C81B 89.7(17) . . . . ?
C81B C76B C77B C78B 0.0 . . . . ?
C75 C76B C77B C78B 175.0(8) . . . . ?
C76B C77B C78B C79B 0.0 . . . . ?
C76B C77B C78B C83B 179.1(9) . . . . ?
C77B C78B C79B C80B 0.0 . . . . ?
C83B C78B C79B C80B -179.1(9) . . . . ?
C78B C79B C80B C81B 0.0 . . . . ?
C78B C79B C80B O7B 175.5(11) . . . . ?
C82B O7B C80B C81B 15(3) . . . . ?
C82B O7B C80B C79B -160(3) . . . . ?
C79B C80B C81B C76B 0.0 . . . . ?
O7B C80B C81B C76B -175.0(12) . . . . ?
C77B C76B C81B C80B 0.0 . . . . ?
C75 C76B C81B C80B -175.1(8) . . . . ?
C84 N7B C83B O8B -11(2) . . . . ?
C84 N7B C83B C78B 170.6(9) . . . . ?
C79B C78B C83B O8B 23.9(15) . . . . ?
C77B C78B C83B O8B -155.2(10) . . . . ?
C79B C78B C83B N7B -157.7(8) . . . . ?
C77B C78B C83B N7B 23.1(13) . . . . ?
C83A N7A C84 C85 -118.2(11) . . . . ?
C83A N7A C84 C89 73.0(12) . . . . ?
C83A N7A C84 N7B 57.3(16) . . . . ?
C83B N7B C84 C85 -112.2(12) . . . . ?
C83B N7B C84 C89 74.7(12) . . . . ?
C83B N7B C84 N7A -118(2) . . . . ?
C89 C84 C85 C86 0.0 . . . . ?
N7A C84 C85 C86 -170.4(5) . . . . ?
N7B C84 C85 C86 -172.6(6) . . . . ?
C89 C84 C85 C90 -180.0(6) . . . . ?
N7A C84 C85 C90 9.6(7) . . . . ?
N7B C84 C85 C90 7.4(7) . . . . ?
C84 C85 C86 C87 0.0 . . . . ?
C90 C85 C86 C87 180.0(6) . . . . ?
C85 C86 C87 C88 0.0 . . . . ?
C85 C86 C87 C92 171.9(4) . . . . ?
C86 C87 C88 C89 0.0 . . . . ?
C92 C87 C88 C89 -172.2(4) . . . . ?
C87 C88 C89 C84 0.0 . . . . ?
C87 C88 C89 C91 179.5(5) . . . . ?
C85 C84 C89 C88 0.0 . . . . ?
N7A C84 C89 C88 167.6(6) . . . . ?
N7B C84 C89 C88 173.9(5) . . . . ?
C85 C84 C89 C91 -179.5(5) . . . . ?
N7A C84 C89 C91 -11.9(7) . . . . ?
N7B C84 C89 C91 -5.6(6) . . . . ?
C88 C87 C92 C97 -175.8(4) . . . . ?
C86 C87 C92 C97 12.2(5) . . . . ?
C88 C87 C92 C93 -56.8(5) . . . . ?
C86 C87 C92 C93 131.2(5) . . . . ?
C88 C87 C92 C98 65.0(5) . . . . ?
C86 C87 C92 C98 -107.0(4) . . . . ?
C97 C92 C93 C94 -51.3(7) . . . . ?
C98 C92 C93 C94 71.4(7) . . . . ?
C87 C92 C93 C94 -172.4(5) . . . . ?
C92 C93 C94 C95 50.5(8) . . . . ?
C93 C94 C95 C96 -51.5(8) . . . . ?
C94 C95 C96 C97 56.6(8) . . . . ?
C95 C96 C97 C92 -60.9(7) . . . . ?
C93 C92 C97 C96 56.2(6) . . . . ?
C98 C92 C97 C96 -68.5(7) . . . . ?
C87 C92 C97 C96 175.6(5) . . . . ?
C97 C92 C98 C99 -56.5(5) . . . . ?
C93 C92 C98 C99 -177.9(4) . . . . ?
C87 C92 C98 C99 63.5(5) . . . . ?
C97 C92 C98 C103 126.6(4) . . . . ?
C93 C92 C98 C103 5.2(6) . . . . ?
C87 C92 C98 C103 -113.4(4) . . . . ?
C103 C98 C99 C100 0.0 . . . . ?
C92 C98 C99 C100 -177.0(4) . . . . ?
C98 C99 C100 C101 0.0 . . . . ?
C98 C99 C100 C104 178.6(4) . . . . ?
C99 C100 C101 C102 0.0 . . . . ?
C104 C100 C101 C102 -178.6(4) . . . . ?
C99 C100 C101 N8 174.6(3) . . . . ?
C104 C100 C101 N8 -4.0(5) . . . . ?
C106 N8 C101 C102 -92.1(6) . . . . ?
C106 N8 C101 C100 93.4(6) . . . . ?
C100 C101 C102 C103 0.0 . . . . ?
N8 C101 C102 C103 -174.4(3) . . . . ?
C100 C101 C102 C105 -178.1(4) . . . . ?
N8 C101 C102 C105 7.6(5) . . . . ?
C101 C102 C103 C98 0.0 . . . . ?
C105 C102 C103 C98 178.1(4) . . . . ?
C99 C98 C103 C102 0.0 . . . . ?
C92 C98 C103 C102 176.8(4) . . . . ?
C101 N8 C106 O9 9.3(9) . . . . ?
C101 N8 C106 C107 -170.1(4) . . . . ?
O9 C106 C107 C108 25.6(7) . . . . ?
N8 C106 C107 C108 -155.0(4) . . . . ?
O9 C106 C107 C112 -154.2(5) . . . . ?
N8 C106 C107 C112 25.2(6) . . . . ?
C112 C107 C108 C109 0.0 . . . . ?
C106 C107 C108 C109 -179.9(4) . . . . ?
C113 O10 C109 C108 -174.3(7) . . . . ?
C113 O10 C109 C110 5.4(10) . . . . ?
C107 C108 C109 O10 179.7(5) . . . . ?
C107 C108 C109 C110 0.0 . . . . ?
O10 C109 C110 C111 -179.6(6) . . . . ?
C108 C109 C110 C111 0.0 . . . . ?
C109 C110 C111 C112 0.0 . . . . ?
C109 C110 C111 C114 176.9(5) . . . . ?
C110 C111 C112 C107 0.0 . . . . ?
C114 C111 C112 C107 -177.0(5) . . . . ?
C108 C107 C112 C111 0.0 . . . . ?
C106 C107 C112 C111 179.9(4) . . . . ?
C53 N5 C114 O11 -16.4(10) . . . . ?
C53 N5 C114 C111 160.0(4) . . . . ?
C112 C111 C114 O11 149.3(6) . . . . ?
C110 C111 C114 O11 -27.7(8) . . . . ?
C112 C111 C114 N5 -27.1(7) . . . . ?
C110 C111 C114 N5 155.9(4) . . . . ?
