#------------------------------------------------------------------------------
#$Date: 2019-11-25 13:36:54 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240989 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/05/4130589.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_4130589
loop_
_publ_author_name
'Okujima, Tetsuo'
'Ando, Chie'
'Agrawal, Saurabh'
'Matsumoto, Hiroki'
'Mori, Shigeki'
'Ohara, Keishi'
'Hisaki, Ichiro'
'Nakae, Takahiro'
'Takase, Masayoshi'
'Uno, Hidemitsu'
'Kobayashi, Nagao'
_publ_section_title
;
 Template Synthesis of Decaphyrin without Meso-Bridges: Cyclo[10]pyrrole.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7540
_journal_page_last               7543
_journal_paper_doi               10.1021/jacs.6b04941
_journal_volume                  138
_journal_year                    2016
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C220 H230 N10, C5 O5'
_chemical_formula_sum            'C225 H230 N10 O5'
_chemical_formula_weight         3154.36
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                113.8470(7)
_cell_angle_beta                 105.4110(5)
_cell_angle_gamma                96.2690(5)
_cell_formula_units_Z            1
_cell_length_a                   13.61610(10)
_cell_length_b                   23.9402(3)
_cell_length_c                   24.0353(3)
_cell_measurement_reflns_used    18524
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.675
_cell_measurement_theta_min      1.764
_cell_volume                     6696.56(14)
_computing_cell_refinement       HKL2000
_computing_data_collection       HKL2000
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.763
_diffrn_measured_fraction_theta_max 0.808
_diffrn_measurement_device_type  PIRATUS
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.763
_diffrn_reflns_Laue_measured_fraction_max 0.808
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18524
_diffrn_reflns_point_group_measured_fraction_full 0.763
_diffrn_reflns_point_group_measured_fraction_max 0.808
_diffrn_reflns_theta_full        28.685
_diffrn_reflns_theta_max         28.103
_diffrn_reflns_theta_min         1.764
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1690.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     1178
_refine_ls_number_reflns         18502
_refine_ls_number_restraints     1070
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0961
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0980P)²+8.9000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2377
_refine_ls_wR_factor_ref         0.2431
_reflns_number_gt                14676
_reflns_number_total             18524
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja6b04941_si_003.cif
_cod_data_source_block           Template
_cod_database_code               4130589
_shelxl_version_number           2013-2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4480(4) 0.38563(18) 0.4250(2) 0.0717(14) Uani 0.5 1 d D U P A -1
O2 O 0.5642(4) 0.48497(18) 0.4093(2) 0.0726(15) Uani 0.5 1 d D U P A -1
O3 O 0.5888(4) 0.60513(18) 0.5175(2) 0.0698(14) Uani 0.5 1 d D U P A -1
O4 O 0.4862(4) 0.58038(19) 0.6011(2) 0.0721(15) Uani 0.5 1 d D U P A -1
O5 O 0.4019(4) 0.44473(19) 0.5444(2) 0.0684(14) Uani 0.5 1 d D U P A -1
C111 C 0.4730(6) 0.4443(3) 0.4630(4) 0.0499(18) Uani 0.5 1 d D U P A -1
C112 C 0.5311(6) 0.4920(4) 0.4544(4) 0.0579(18) Uani 0.5 1 d D U P A -1
C113 C 0.5426(5) 0.5520(3) 0.5087(4) 0.0515(17) Uani 0.5 1 d D U P A -1
C114 C 0.4922(6) 0.5395(4) 0.5492(3) 0.0549(19) Uani 0.5 1 d D U P A -1
C115 C 0.4487(5) 0.4727(4) 0.5218(4) 0.0564(18) Uani 0.5 1 d D U P A -1
N1 N 0.3560(2) 0.26743(10) 0.40463(12) 0.0426(6) Uani 1 1 d . U . . .
H1 H 0.364(2) 0.3050(16) 0.4143(15) 0.051 Uiso 1 1 d . U . . .
N2 N 0.46566(19) 0.29376(10) 0.31552(12) 0.0427(6) Uani 1 1 d . U . . .
H2 H 0.490(2) 0.3303(15) 0.3534(16) 0.051 Uiso 1 1 d . U . . .
N3 N 0.5664(2) 0.39930(10) 0.29048(12) 0.0439(6) Uani 1 1 d . U . . .
H3 H 0.541(2) 0.4176(15) 0.3251(16) 0.053 Uiso 1 1 d . U . . .
N4 N 0.6621(2) 0.54246(10) 0.35302(12) 0.0447(6) Uani 1 1 d . U . . .
H4 H 0.632(2) 0.5322(14) 0.3831(16) 0.054 Uiso 1 1 d . U . . .
N5 N 0.6728(2) 0.67137(10) 0.46218(12) 0.0446(6) Uani 1 1 d . U . . .
H5 H 0.626(2) 0.6412(15) 0.4700(15) 0.054 Uiso 1 1 d . U . . .
C1 C 0.3212(2) 0.23800(12) 0.43655(14) 0.0439(7) Uani 1 1 d . U . . .
C2 C 0.3219(2) 0.17421(12) 0.40458(14) 0.0455(7) Uani 1 1 d . U . . .
C3 C 0.3545(2) 0.16651(12) 0.35211(14) 0.0434(7) Uani 1 1 d . U . . .
C4 C 0.3742(2) 0.22510(12) 0.35124(13) 0.0415(7) Uani 1 1 d . U . . .
C5 C 0.4041(2) 0.23801(12) 0.30552(14) 0.0418(7) Uani 1 1 d . U . . .
C6 C 0.3804(2) 0.19662(12) 0.23945(13) 0.0407(6) Uani 1 1 d . U . . .
C7 C 0.4308(2) 0.22718(12) 0.21232(13) 0.0406(6) Uani 1 1 d . U . . .
C8 C 0.4857(2) 0.28788(12) 0.26074(14) 0.0422(6) Uani 1 1 d . U . . .
C9 C 0.5519(2) 0.33467(12) 0.25580(14) 0.0446(7) Uani 1 1 d . U . . .
C10 C 0.6142(2) 0.32570(12) 0.21688(14) 0.0450(7) Uani 1 1 d . U . . .
C11 C 0.6657(2) 0.38570(12) 0.22749(14) 0.0459(7) Uani 1 1 d . U . . .
C12 C 0.6319(2) 0.43075(12) 0.27254(14) 0.0453(7) Uani 1 1 d . U . . .
C13 C 0.6568(2) 0.49694(12) 0.29292(14) 0.0447(7) Uani 1 1 d . U . . .
C14 C 0.6808(2) 0.52824(12) 0.25876(14) 0.0446(7) Uani 1 1 d . U . . .
C15 C 0.7042(2) 0.59394(12) 0.29953(14) 0.0452(7) Uani 1 1 d . U . . .
C16 C 0.6957(2) 0.60218(12) 0.35845(14) 0.0438(7) Uani 1 1 d . U . . .
C17 C 0.7195(2) 0.65986(12) 0.41519(14) 0.0444(7) Uani 1 1 d . U . . .
C18 C 0.7937(2) 0.71513(12) 0.43488(14) 0.0450(7) Uani 1 1 d . U . . .
C19 C 0.7882(2) 0.76073(12) 0.49325(14) 0.0463(7) Uani 1 1 d . U . . .
C20 C 0.7123(2) 0.73334(12) 0.50939(14) 0.0436(7) Uani 1 1 d . U . . .
C21 C 0.3223(2) 0.11757(12) 0.41450(14) 0.0457(7) Uani 1 1 d . U . . .
C22 C 0.3056(3) 0.09860(13) 0.45815(16) 0.0548(8) Uani 1 1 d . U . . .
H22 H 0.2832 0.1244 0.4907 0.066 Uiso 1 1 calc R U . . .
C23 C 0.3223(3) 0.03891(14) 0.45446(16) 0.0564(8) Uani 1 1 d . U . . .
C24 C 0.3552(3) 0.00115(14) 0.40526(16) 0.0555(8) Uani 1 1 d . U . . .
H24 H 0.3652 -0.0376 0.4024 0.067 Uiso 1 1 calc R U . . .
C25 C 0.3740(3) 0.01935(13) 0.35941(15) 0.0499(7) Uani 1 1 d . U . . .
C26 C 0.3564(2) 0.07748(12) 0.36477(14) 0.0457(7) Uani 1 1 d . U . . .
C27 C 0.3784(2) 0.10423(12) 0.32591(14) 0.0424(7) Uani 1 1 d . U . . .
C28 C 0.4196(2) 0.07213(13) 0.27931(14) 0.0459(7) Uani 1 1 d . U . . .
H28 H 0.4355 0.0895 0.2535 0.055 Uiso 1 1 calc R U . . .
C29 C 0.4380(3) 0.01226(14) 0.27069(15) 0.0511(8) Uani 1 1 d . U . . .
C30 C 0.4156(3) -0.01316(14) 0.30940(16) 0.0542(8) Uani 1 1 d . U . . .
H30 H 0.4277 -0.0524 0.3031 0.065 Uiso 1 1 calc R U . . .
C31 C 0.3064(2) 0.13748(11) 0.18793(13) 0.0408(6) Uani 1 1 d . U . . .
C32 C 0.2303(2) 0.09231(12) 0.18398(14) 0.0422(6) Uani 1 1 d . U . . .
H32 H 0.2194 0.0944 0.2213 0.051 Uiso 1 1 calc R U . . .
C33 C 0.1673(2) 0.04159(12) 0.12188(14) 0.0431(7) Uani 1 1 d . U . . .
C34 C 0.1816(2) 0.04015(12) 0.06708(14) 0.0433(7) Uani 1 1 d . U . . .
H34 H 0.1413 0.0067 0.0272 0.052 Uiso 1 1 calc R U . . .
C35 C 0.2563(2) 0.08835(12) 0.06927(14) 0.0426(7) Uani 1 1 d . U . . .
C36 C 0.3177(2) 0.13530(12) 0.13055(13) 0.0408(6) Uani 1 1 d . U . . .
C37 C 0.3902(2) 0.18915(12) 0.14095(13) 0.0411(6) Uani 1 1 d . U . . .
C38 C 0.4009(2) 0.19588(12) 0.08927(14) 0.0442(7) Uani 1 1 d . U . . .
H38 H 0.4478 0.2309 0.0955 0.053 Uiso 1 1 calc R U . . .
C39 C 0.3394(2) 0.14854(12) 0.02474(14) 0.0451(7) Uani 1 1 d . U . . .
C40 C 0.2709(2) 0.09654(12) 0.01618(14) 0.0450(7) Uani 1 1 d . U . . .
H40 H 0.2328 0.0657 -0.0257 0.054 Uiso 1 1 calc R U . . .
C41 C 0.6611(2) 0.27863(12) 0.17872(14) 0.0457(7) Uani 1 1 d . U . . .
C42 C 0.6513(2) 0.21465(12) 0.15699(14) 0.0462(7) Uani 1 1 d . U . . .
H42 H 0.6029 0.1911 0.1650 0.055 Uiso 1 1 calc R U . . .
C43 C 0.7160(3) 0.18498(13) 0.12216(15) 0.0498(7) Uani 1 1 d . U . . .
C44 C 0.7898(3) 0.21978(14) 0.11184(17) 0.0567(8) Uani 1 1 d . U . . .
H44 H 0.8300 0.1994 0.0880 0.068 Uiso 1 1 calc R U . . .
C45 C 0.8064(3) 0.28669(14) 0.13688(16) 0.0547(8) Uani 1 1 d . U . . .
C46 C 0.7384(2) 0.31312(12) 0.16808(15) 0.0466(7) Uani 1 1 d . U . . .
C47 C 0.7478(3) 0.37911(13) 0.19888(15) 0.0505(7) Uani 1 1 d . U . . .
C48 C 0.8279(3) 0.41884(14) 0.19885(16) 0.0537(8) Uani 1 1 d . U . . .
H48 H 0.8364 0.4622 0.2199 0.064 Uiso 1 1 calc R U . . .
C49 C 0.8990(3) 0.39354(15) 0.16637(18) 0.0592(9) Uani 1 1 d . U . . .
C50 C 0.8859(3) 0.32908(15) 0.13542(18) 0.0617(9) Uani 1 1 d . U . . .
H50 H 0.9305 0.3130 0.1130 0.074 Uiso 1 1 calc R U . . .
C51 C 0.6730(3) 0.51850(13) 0.19310(14) 0.0481(7) Uani 1 1 d . U . . .
C52 C 0.6476(3) 0.46831(13) 0.13323(15) 0.0534(8) Uani 1 1 d . U . . .
H52 H 0.6314 0.4275 0.1283 0.064 Uiso 1 1 calc R U . . .
C53 C 0.6459(3) 0.47843(15) 0.07846(16) 0.0600(9) Uani 1 1 d D U . . .
C54 C 0.6698(3) 0.53863(15) 0.08545(17) 0.0652(9) Uani 1 1 d . U . . .
H54 H 0.6706 0.5446 0.0496 0.078 Uiso 1 1 calc R U . . .
C55 C 0.6937(3) 0.59254(15) 0.14674(16) 0.0601(9) Uani 1 1 d . U . . .
C56 C 0.6951(3) 0.58030(13) 0.19820(15) 0.0506(7) Uani 1 1 d . U . . .
C57 C 0.7126(3) 0.62787(13) 0.26145(15) 0.0486(7) Uani 1 1 d . U . . .
C58 C 0.7248(3) 0.68897(14) 0.27164(16) 0.0570(8) Uani 1 1 d . U . . .
H58 H 0.7317 0.7206 0.3119 0.068 Uiso 1 1 calc R U . . .
C59 C 0.7272(4) 0.70413(15) 0.22055(18) 0.0713(10) Uani 1 1 d D U . . .
C60 C 0.7107(3) 0.65665(15) 0.15985(17) 0.0701(10) Uani 1 1 d . U . . .
H60 H 0.7108 0.6671 0.1265 0.084 Uiso 1 1 calc R U . . .
C61 C 0.8879(2) 0.73834(13) 0.42447(15) 0.0490(7) Uani 1 1 d . U . . .
C62 C 0.9406(3) 0.71455(15) 0.38181(16) 0.0551(8) Uani 1 1 d . U . . .
H62 H 0.9120 0.6745 0.3471 0.066 Uiso 1 1 calc R U . . .
C63 C 1.0376(3) 0.75029(16) 0.39019(18) 0.0648(9) Uani 1 1 d . U . . .
C64 C 1.0812(3) 0.80946(17) 0.44280(18) 0.0683(10) Uani 1 1 d . U . . .
H64 H 1.1438 0.8335 0.4471 0.082 Uiso 1 1 calc R U . . .
C65 C 1.0333(3) 0.83430(15) 0.49008(17) 0.0583(8) Uani 1 1 d . U . . .
C66 C 0.9358(3) 0.79864(13) 0.47853(15) 0.0510(7) Uani 1 1 d . U . . .
C67 C 0.8803(3) 0.81459(13) 0.52260(15) 0.0487(7) Uani 1 1 d . U . . .
C68 C 0.9247(3) 0.86801(13) 0.58023(16) 0.0537(8) Uani 1 1 d . U . . .
H68 H 0.8901 0.8790 0.6102 0.064 Uiso 1 1 calc R U . . .
C69 C 1.0246(3) 0.90700(14) 0.59445(16) 0.0572(8) Uani 1 1 d . U . . .
C70 C 1.0756(3) 0.89025(15) 0.54962(17) 0.0607(9) Uani 1 1 d . U . . .
H70 H 1.1395 0.9164 0.5587 0.073 Uiso 1 1 calc R U . . .
C71 C 0.3018(3) 0.02085(16) 0.50448(19) 0.0659(9) Uani 1 1 d . U . . .
C72 C 0.3696(5) 0.07186(19) 0.5724(2) 0.0927(14) Uani 1 1 d . U . . .
H72A H 0.4415 0.0804 0.5746 0.139 Uiso 1 1 calc R U . . .
H72B H 0.3648 0.0575 0.6037 0.139 Uiso 1 1 calc R U . . .
H72C H 0.3451 0.1096 0.5814 0.139 Uiso 1 1 calc R U . . .
C73 C 0.1853(4) 0.0134(2) 0.4975(3) 0.0936(14) Uani 1 1 d . U . . .
H73A H 0.1678 0.0531 0.5062 0.140 Uiso 1 1 calc R U . . .
H73B H 0.1720 -0.0005 0.5277 0.140 Uiso 1 1 calc R U . . .
H73C H 0.1431 -0.0172 0.4543 0.140 Uiso 1 1 calc R U . . .
C74 C 0.3306(4) -0.04173(17) 0.4981(2) 0.0752(11) Uani 1 1 d . U . . .
H74A H 0.2858 -0.0756 0.4573 0.113 Uiso 1 1 calc R U . . .
H74B H 0.3212 -0.0497 0.5326 0.113 Uiso 1 1 calc R U . . .
H74C H 0.4026 -0.0387 0.5004 0.113 Uiso 1 1 calc R U . . .
C75 C 0.4825(3) -0.02149(16) 0.21754(17) 0.0622(9) Uani 1 1 d . U . . .
C76 C 0.5143(4) -0.07993(17) 0.2194(2) 0.0753(11) Uani 1 1 d . U . . .
H76A H 0.5649 -0.0684 0.2611 0.113 Uiso 1 1 calc R U . . .
H76B H 0.5447 -0.0983 0.1865 0.113 Uiso 1 1 calc R U . . .
H76C H 0.4534 -0.1100 0.2119 0.113 Uiso 1 1 calc R U . . .
C77 C 0.4009(4) -0.0390(2) 0.15144(19) 0.0970(16) Uani 1 1 d . U . . .
H77A H 0.4321 -0.0544 0.1185 0.145 Uiso 1 1 calc R U . . .
H77B H 0.3776 -0.0025 0.1520 0.145 Uiso 1 1 calc R U . . .
H77C H 0.3421 -0.0712 0.1426 0.145 Uiso 1 1 calc R U . . .
C78 C 0.5824(4) 0.0241(2) 0.2258(3) 0.0941(14) Uani 1 1 d . U . . .
H78A H 0.6327 0.0387 0.2683 0.141 Uiso 1 1 calc R U . . .
H78B H 0.5632 0.0594 0.2203 0.141 Uiso 1 1 calc R U . . .
H78C H 0.6127 0.0022 0.1940 0.141 Uiso 1 1 calc R U . . .
C79 C 0.0822(2) -0.00653(13) 0.12060(15) 0.0489(7) Uani 1 1 d . U . . .
C80 C 0.1236(3) -0.02809(16) 0.17231(18) 0.0695(10) Uani 1 1 d . U . . .
H80A H 0.1830 -0.0449 0.1666 0.104 Uiso 1 1 calc R U . . .
H80B H 0.0693 -0.0600 0.1684 0.104 Uiso 1 1 calc R U . . .
H80C H 0.1443 0.0071 0.2144 0.104 Uiso 1 1 calc R U . . .
C81 C 0.0370(3) -0.06575(13) 0.05439(16) 0.0542(8) Uani 1 1 d . U . . .
H81A H 0.0040 -0.0541 0.0215 0.081 Uiso 1 1 calc R U . . .
H81B H -0.0138 -0.0955 0.0561 0.081 Uiso 1 1 calc R U . . .
H81C H 0.0929 -0.0845 0.0444 0.081 Uiso 1 1 calc R U . . .
C82 C -0.0077(3) 0.02491(15) 0.13347(17) 0.0608(9) Uani 1 1 d . U . . .
H82A H 0.0178 0.0600 0.1759 0.091 Uiso 1 1 calc R U . . .
H82B H -0.0639 -0.0051 0.1308 0.091 Uiso 1 1 calc R U . . .
H82C H -0.0332 0.0394 0.1017 0.091 Uiso 1 1 calc R U . . .
C83 C 0.3512(3) 0.16037(14) -0.03113(15) 0.0537(8) Uani 1 1 d . U . . .
C84 C 0.2860(3) 0.10726(16) -0.09706(16) 0.0677(10) Uani 1 1 d . U . . .
H84A H 0.3010 0.1159 -0.1300 0.101 Uiso 1 1 calc R U . . .
H84B H 0.2127 0.1038 -0.1027 0.101 Uiso 1 1 calc R U . . .
H84C H 0.3029 0.0684 -0.1003 0.101 Uiso 1 1 calc R U . . .
C85 C 0.4664(3) 0.1690(2) -0.0282(2) 0.0843(12) Uani 1 1 d . U . . .
H85A H 0.5101 0.2031 0.0128 0.126 Uiso 1 1 calc R U . . .
H85B H 0.4729 0.1783 -0.0625 0.126 Uiso 1 1 calc R U . . .
H85C H 0.4879 0.1309 -0.0330 0.126 Uiso 1 1 calc R U . . .
C86 C 0.3189(4) 0.22150(17) -0.02531(19) 0.0808(12) Uani 1 1 d . U . . .
H86A H 0.3549 0.2545 0.0178 0.121 Uiso 1 1 calc R U . . .
H86B H 0.2444 0.2150 -0.0344 0.121 Uiso 1 1 calc R U . . .
H86C H 0.3374 0.2332 -0.0557 0.121 Uiso 1 1 calc R U . . .
C87 C 0.7046(3) 0.11386(13) 0.09990(17) 0.0551(8) Uani 1 1 d . U . . .
C88 C 0.7661(4) 0.10515(17) 0.1573(2) 0.0851(13) Uani 1 1 d . U . . .
H88A H 0.7385 0.1225 0.1918 0.128 Uiso 1 1 calc R U . . .
H88B H 0.8387 0.1264 0.1719 0.128 Uiso 1 1 calc R U . . .
H88C H 0.7600 0.0610 0.1447 0.128 Uiso 1 1 calc R U . . .
C89 C 0.5899(3) 0.07866(15) 0.0763(2) 0.0900(14) Uani 1 1 d . U . . .
H89A H 0.5496 0.0861 0.0418 0.135 Uiso 1 1 calc R U . . .
H89B H 0.5629 0.0934 0.1114 0.135 Uiso 1 1 calc R U . . .
H89C H 0.5851 0.0343 0.0610 0.135 Uiso 1 1 calc R U . . .
C90 C 0.7492(4) 0.08517(17) 0.0459(2) 0.0964(15) Uani 1 1 d . U . . .
H90A H 0.7397 0.0408 0.0327 0.145 Uiso 1 1 calc R U . . .
H90B H 0.8228 0.1048 0.0613 0.145 Uiso 1 1 calc R U . . .
H90C H 0.7133 0.0918 0.0098 0.145 Uiso 1 1 calc R U . . .
C91 C 0.9904(3) 0.44072(16) 0.1702(2) 0.0697(10) Uani 1 1 d . U . . .
C92 C 1.0367(4) 0.4090(2) 0.1165(3) 0.0988(16) Uani 1 1 d . U . . .
H92A H 0.9809 0.3869 0.0754 0.148 Uiso 1 1 calc R U . . .
H92B H 1.0731 0.3797 0.1253 0.148 Uiso 1 1 calc R U . . .
H92C H 1.0849 0.4405 0.1153 0.148 Uiso 1 1 calc R U . . .
C93 C 0.9538(4) 0.49507(19) 0.1603(3) 0.0946(15) Uani 1 1 d . U . . .
H93A H 1.0126 0.5239 0.1638 0.142 Uiso 1 1 calc R U . . .
H93B H 0.9243 0.5166 0.1927 0.142 Uiso 1 1 calc R U . . .
H93C H 0.9015 0.4789 0.1182 0.142 Uiso 1 1 calc R U . . .
C94 C 1.0725(4) 0.4663(2) 0.2365(3) 0.1126(18) Uani 1 1 d . U . . .
H94A H 1.0929 0.4319 0.2437 0.169 Uiso 1 1 calc R U . . .
H94B H 1.0440 0.4897 0.2688 0.169 Uiso 1 1 calc R U . . .
H94C H 1.1328 0.4934 0.2392 0.169 Uiso 1 1 calc R U . . .
C95 C 0.6144(3) 0.42000(16) 0.01272(17) 0.0722(10) Uani 1 1 d D U . . .
C96 C 0.5057(4) 0.37968(17) -0.00055(19) 0.0873(13) Uani 1 1 d D U . . .
H96A H 0.5120 0.3636 0.0306 0.131 Uiso 1 1 calc R U . . .
H96B H 0.4819 0.3452 -0.0433 0.131 Uiso 1 1 calc R U . . .
H96C H 0.4560 0.4053 0.0029 0.131 Uiso 1 1 calc R U . . .
C97 C 0.6969(4) 0.3805(2) 0.0151(2) 0.0978(15) Uani 1 1 d D U . . .
H97A H 0.7631 0.4039 0.0200 0.147 Uiso 1 1 calc R U . . .
H97B H 0.6738 0.3418 -0.0243 0.147 Uiso 1 1 calc R U . . .
H97C H 0.7048 0.3712 0.0511 0.147 Uiso 1 1 calc R U . . .
C98 C 0.6060(4) 0.43668(18) -0.04268(17) 0.0833(12) Uani 1 1 d D U . . .
H98A H 0.5561 0.4619 -0.0439 0.125 Uiso 1 1 calc R U . . .
H98B H 0.5831 0.3987 -0.0828 0.125 Uiso 1 1 calc R U . . .
H98C H 0.6735 0.4599 -0.0364 0.125 Uiso 1 1 calc R U . . .
C99 C 0.7602(7) 0.7738(3) 0.2349(4) 0.0632(19) Uani 0.620(10) 1 d D U P B 1
C100 C 0.6609(8) 0.7874(4) 0.2093(5) 0.105(3) Uani 0.620(10) 1 d D U P B 1
H10A H 0.6114 0.7763 0.2273 0.158 Uiso 0.620(10) 1 calc R U P B 1
H10B H 0.6338 0.7634 0.1630 0.158 Uiso 0.620(10) 1 calc R U P B 1
H10C H 0.6722 0.8316 0.2208 0.158 Uiso 0.620(10) 1 calc R U P B 1
C101 C 0.8313(8) 0.7858(6) 0.1958(5) 0.090(3) Uani 0.620(10) 1 d D U P B 1
H10D H 0.8381 0.8282 0.2011 0.136 Uiso 0.620(10) 1 calc R U P B 1
H10E H 0.7990 0.7567 0.1507 0.136 Uiso 0.620(10) 1 calc R U P B 1
H10F H 0.8996 0.7797 0.2120 0.136 Uiso 0.620(10) 1 calc R U P B 1
C102 C 0.8217(8) 0.8178(2) 0.3040(3) 0.084(3) Uani 0.620(10) 1 d D U P B 1
H10G H 0.8450 0.8591 0.3082 0.126 Uiso 0.620(10) 1 calc R U P B 1
H10H H 0.8816 0.8030 0.3183 0.126 Uiso 0.620(10) 1 calc R U P B 1
H10I H 0.7782 0.8196 0.3299 0.126 Uiso 0.620(10) 1 calc R U P B 1
C299 C 0.7111(11) 0.7713(5) 0.2299(5) 0.055(3) Uani 0.380(10) 1 d D U P B 2
C300 C 0.6060(11) 0.7718(6) 0.1822(6) 0.086(4) Uani 0.380(10) 1 d D U P B 2
H30A H 0.5491 0.7661 0.1974 0.129 Uiso 0.380(10) 1 calc R U P B 2
H30B H 0.5912 0.7382 0.1397 0.129 Uiso 0.380(10) 1 calc R U P B 2
H30C H 0.6139 0.8114 0.1805 0.129 Uiso 0.380(10) 1 calc R U P B 2
C301 C 0.7901(12) 0.7925(8) 0.2033(8) 0.090(4) Uani 0.380(10) 1 d D U P B 2
H30D H 0.7936 0.8357 0.2121 0.135 Uiso 0.380(10) 1 calc R U P B 2
H30E H 0.7682 0.7666 0.1574 0.135 Uiso 0.380(10) 1 calc R U P B 2
H30F H 0.8581 0.7886 0.2237 0.135 Uiso 0.380(10) 1 calc R U P B 2
C302 C 0.7253(13) 0.8166(4) 0.2963(5) 0.084(4) Uani 0.380(10) 1 d D U P B 2
H30G H 0.6628 0.8083 0.3059 0.126 Uiso 0.380(10) 1 calc R U P B 2
H30H H 0.7385 0.8586 0.3005 0.126 Uiso 0.380(10) 1 calc R U P B 2
H30I H 0.7838 0.8126 0.3259 0.126 Uiso 0.380(10) 1 calc R U P B 2
C103 C 1.0928(3) 0.7197(2) 0.3414(2) 0.0818(12) Uani 1 1 d . U . . .
C104 C 1.1270(4) 0.6640(3) 0.3494(3) 0.1037(16) Uani 1 1 d . U . . .
H10J H 1.1636 0.6458 0.3200 0.155 Uiso 1 1 calc R U . . .
H10K H 1.0662 0.6329 0.3401 0.155 Uiso 1 1 calc R U . . .
H10L H 1.1727 0.6782 0.3930 0.155 Uiso 1 1 calc R U . . .
C105 C 1.0168(4) 0.6965(3) 0.2719(2) 0.1031(16) Uani 1 1 d . U . . .
H10M H 0.9950 0.7316 0.2669 0.155 Uiso 1 1 calc R U . . .
H10N H 0.9564 0.6659 0.2638 0.155 Uiso 1 1 calc R U . . .
H10O H 1.0517 0.6777 0.2417 0.155 Uiso 1 1 calc R U . . .
C106 C 1.1917(5) 0.7664(3) 0.3524(3) 0.132(2) Uani 1 1 d . U . . .
H10P H 1.2385 0.7824 0.3961 0.199 Uiso 1 1 calc R U . . .
H10Q H 1.1717 0.8007 0.3449 0.199 Uiso 1 1 calc R U . . .
H10R H 1.2265 0.7452 0.3230 0.199 Uiso 1 1 calc R U . . .
C107 C 1.0731(3) 0.96407(16) 0.66147(17) 0.0662(9) Uani 1 1 d . U . . .
C108 C 0.9968(4) 1.00516(18) 0.6727(2) 0.0917(14) Uani 1 1 d . U . . .
H10S H 1.0273 1.0406 0.7148 0.137 Uiso 1 1 calc R U . . .
H10T H 0.9329 0.9812 0.6701 0.137 Uiso 1 1 calc R U . . .
H10U H 0.9817 1.0199 0.6404 0.137 Uiso 1 1 calc R U . . .
C109 C 1.1757(3) 1.00396(17) 0.66853(19) 0.0788(12) Uani 1 1 d . U . . .
H10V H 1.2243 0.9781 0.6602 0.118 Uiso 1 1 calc R U . . .
H10W H 1.2055 1.0378 0.7117 0.118 Uiso 1 1 calc R U . . .
H10$ H 1.1616 1.0210 0.6381 0.118 Uiso 1 1 calc R U . . .
C110 C 1.0983(4) 0.9404(2) 0.71280(18) 0.0871(13) Uani 1 1 d . U . . .
H11A H 1.1503 0.9167 0.7070 0.131 Uiso 1 1 calc R U . . .
H11B H 1.0356 0.9140 0.7085 0.131 Uiso 1 1 calc R U . . .
H11C H 1.1247 0.9758 0.7551 0.131 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0000 0.0000
;
International Tables for Crystallography
(1992, 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 N1 C4 111.3(3) yes . .
C5 N2 C8 111.5(3) yes . .
C9 N3 C12 110.2(3) yes . .
C13 N4 C16 109.4(3) yes . .
C17 N5 C20 110.1(3) yes . .
N1 C1 C2 106.9(3) yes . .
N1 C1 C20 126.0(3) yes . 2_666
C2 C1 C20 127.1(4) yes . 2_666
C1 C2 C3 107.4(3) yes . .
C1 C2 C21 141.4(4) yes . .
C3 C2 C21 109.4(3) yes . .
C2 C3 C4 108.7(3) yes . .
C2 C3 C27 108.9(3) yes . .
C4 C3 C27 140.5(4) yes . .
N1 C4 C3 105.6(3) yes . .
N1 C4 C5 126.8(3) yes . .
C3 C4 C5 127.6(3) yes . .
N2 C5 C4 127.5(3) yes . .
N2 C5 C6 105.1(3) yes . .
C4 C5 C6 127.4(3) yes . .
C5 C6 C7 108.7(3) yes . .
C5 C6 C31 140.4(4) yes . .
C7 C6 C31 109.6(3) yes . .
C6 C7 C8 108.1(3) yes . .
C6 C7 C37 108.9(3) yes . .
C8 C7 C37 141.4(4) yes . .
N2 C8 C7 106.6(3) yes . .
N2 C8 C9 125.7(2) yes . .
C7 C8 C9 127.7(4) yes . .
N3 C9 C8 125.2(4) yes . .
N3 C9 C10 106.9(3) yes . .
C8 C9 C10 127.9(3) yes . .
C9 C10 C11 108.1(3) yes . .
C9 C10 C41 142.5(4) yes . .
C11 C10 C41 108.0(3) yes . .
C10 C11 C12 107.0(4) yes . .
C10 C11 C47 109.5(3) yes . .
C12 C11 C47 141.9(3) yes . .
N3 C12 C11 107.7(3) yes . .
N3 C12 C13 126.2(3) yes . .
C11 C12 C13 126.0(4) yes . .
N4 C13 C12 124.6(4) yes . .
N4 C13 C14 107.4(3) yes . .
C12 C13 C14 128.0(3) yes . .
C13 C14 C15 107.9(3) yes . .
C13 C14 C51 142.3(3) yes . .
C15 C14 C51 108.5(3) yes . .
C14 C15 C16 107.9(3) yes . .
C14 C15 C57 109.0(3) yes . .
C16 C15 C57 142.1(3) yes . .
N4 C16 C15 107.3(3) yes . .
N4 C16 C17 125.3(4) yes . .
C15 C16 C17 127.4(3) yes . .
N5 C17 C16 125.8(3) yes . .
N5 C17 C18 106.9(3) yes . .
C16 C17 C18 127.3(4) yes . .
C17 C18 C19 107.6(4) yes . .
C17 C18 C61 141.6(3) yes . .
C19 C18 C61 109.1(3) yes . .
C18 C19 C20 108.4(3) yes . .
C18 C19 C67 108.7(3) yes . .
C20 C19 C67 140.8(3) yes . .
N5 C20 C1 125.2(3) yes . 2_666
N5 C20 C19 106.9(3) yes . .
C1 C20 C19 127.8(3) yes 2_666 .
C2 C21 C22 137.1(3) yes . .
C2 C21 C26 103.8(3) yes . .
C22 C21 C26 119.0(3) yes . .
C21 C22 C23 120.7(4) yes . .
C22 C23 C24 118.6(4) yes . .
C22 C23 C71 117.7(4) yes . .
C24 C23 C71 123.7(4) yes . .
C23 C24 C25 122.4(4) yes . .
C24 C25 C26 117.0(4) yes . .
C24 C25 C30 127.6(4) yes . .
C26 C25 C30 115.3(4) yes . .
C21 C26 C25 122.3(4) yes . .
C21 C26 C27 113.5(3) yes . .
C25 C26 C27 123.9(4) yes . .
C3 C27 C26 104.3(3) yes . .
C3 C27 C28 136.5(4) yes . .
C26 C27 C28 119.1(3) yes . .
C27 C28 C29 119.8(4) yes . .
C28 C29 C30 120.1(4) yes . .
C28 C29 C75 117.4(4) yes . .
C30 C29 C75 122.5(4) yes . .
C25 C30 C29 121.8(4) yes . .
C6 C31 C32 136.2(3) yes . .
C6 C31 C36 104.3(3) yes . .
C32 C31 C36 119.2(3) yes . .
C31 C32 C33 119.7(4) yes . .
C32 C33 C34 119.7(3) yes . .
C32 C33 C79 117.1(3) yes . .
C34 C33 C79 123.1(3) yes . .
C33 C34 C35 122.0(3) yes . .
C34 C35 C36 116.1(4) yes . .
C34 C35 C40 127.8(3) yes . .
C36 C35 C40 115.9(3) yes . .
C31 C36 C35 123.2(3) yes . .
C31 C36 C37 113.5(2) yes . .
C35 C36 C37 123.0(4) yes . .
C7 C37 C36 103.7(3) yes . .
C7 C37 C38 136.7(3) yes . .
C36 C37 C38 119.4(3) yes . .
C37 C38 C39 119.8(3) yes . .
C38 C39 C40 119.5(4) yes . .
C38 C39 C83 117.2(3) yes . .
C40 C39 C83 123.3(3) yes . .
C35 C40 C39 122.3(3) yes . .
C10 C41 C42 136.1(4) yes . .
C10 C41 C46 105.1(3) yes . .
C42 C41 C46 118.6(3) yes . .
C41 C42 C43 119.5(4) yes . .
C42 C43 C44 120.5(3) yes . .
C42 C43 C87 118.1(4) yes . .
C44 C43 C87 121.3(4) yes . .
C43 C44 C45 121.5(4) yes . .
C44 C45 C46 115.8(4) yes . .
C44 C45 C50 127.6(4) yes . .
C46 C45 C50 116.6(3) yes . .
C41 C46 C45 123.9(3) yes . .
C41 C46 C47 112.8(3) yes . .
C45 C46 C47 123.0(4) yes . .
C11 C47 C46 104.5(3) yes . .
C11 C47 C48 136.4(3) yes . .
C46 C47 C48 119.0(4) yes . .
C47 C48 C49 119.9(3) yes . .
C48 C49 C50 119.6(4) yes . .
C48 C49 C91 117.5(3) yes . .
C50 C49 C91 122.8(4) yes . .
C45 C50 C49 121.9(4) yes . .
C14 C51 C52 137.1(4) yes . .
C14 C51 C56 104.9(3) yes . .
C52 C51 C56 118.0(4) yes . .
C51 C52 C53 120.4(3) yes . .
C52 C53 C54 120.1(3) yes . .
C52 C53 C95 117.4(4) yes . .
C54 C53 C95 122.5(4) yes . .
C53 C54 C55 121.5(4) yes . .
C54 C55 C56 116.2(4) yes . .
C54 C55 C60 127.6(4) yes . .
C56 C55 C60 116.2(3) yes . .
C51 C56 C55 123.9(3) yes . .
C51 C56 C57 112.4(4) yes . .
C55 C56 C57 123.6(3) yes . .
C15 C57 C56 105.1(3) yes . .
C15 C57 C58 136.2(3) yes . .
C56 C57 C58 118.5(4) yes . .
C57 C58 C59 119.9(3) yes . .
C58 C59 C60 119.8(4) yes . .
C58 C59 C99 119.9(4) yes . .
C58 C59 C299 116.4(6) yes . .
C60 C59 C99 120.0(5) yes . .
C60 C59 C299 120.7(6) yes . .
C55 C60 C59 121.9(5) yes . .
C18 C61 C62 136.6(3) yes . .
C18 C61 C66 104.6(3) yes . .
C62 C61 C66 118.4(3) yes . .
C61 C62 C63 120.7(3) yes . .
C62 C63 C64 119.5(4) yes . .
C62 C63 C103 117.5(3) yes . .
C64 C63 C103 123.0(4) yes . .
C63 C64 C65 121.9(4) yes . .
C64 C65 C66 116.6(3) yes . .
C64 C65 C70 127.4(4) yes . .
C66 C65 C70 116.0(4) yes . .
C61 C66 C65 122.8(4) yes . .
C61 C66 C67 113.0(3) yes . .
C65 C66 C67 123.8(3) yes . .
C19 C67 C66 104.6(3) yes . .
C19 C67 C68 136.4(4) yes . .
C66 C67 C68 118.6(3) yes . .
C67 C68 C69 120.1(4) yes . .
C68 C69 C70 119.6(3) yes . .
C68 C69 C107 117.5(4) yes . .
C70 C69 C107 122.8(4) yes . .
C65 C70 C69 121.9(4) yes . .
C23 C71 C72 109.6(4) yes . .
C23 C71 C73 110.0(4) yes . .
C23 C71 C74 112.4(4) yes . .
C72 C71 C73 109.9(4) yes . .
C72 C71 C74 106.8(4) yes . .
C73 C71 C74 108.2(4) yes . .
C29 C75 C76 112.7(4) yes . .
C29 C75 C77 109.1(4) yes . .
C29 C75 C78 109.5(3) yes . .
C76 C75 C77 110.3(3) yes . .
C76 C75 C78 107.6(4) yes . .
C77 C75 C78 107.6(5) yes . .
C33 C79 C80 111.9(3) yes . .
C33 C79 C81 112.0(3) yes . .
C33 C79 C82 107.9(3) yes . .
C80 C79 C81 107.7(3) yes . .
C80 C79 C82 108.9(4) yes . .
C81 C79 C82 108.4(3) yes . .
C39 C83 C84 113.4(3) yes . .
C39 C83 C85 110.6(4) yes . .
C39 C83 C86 108.9(4) yes . .
C84 C83 C85 107.1(4) yes . .
C84 C83 C86 108.9(3) yes . .
C85 C83 C86 107.8(4) yes . .
C43 C87 C88 107.9(3) yes . .
C43 C87 C89 111.4(3) yes . .
C43 C87 C90 111.6(4) yes . .
C88 C87 C89 108.9(4) yes . .
C88 C87 C90 108.2(4) yes . .
C89 C87 C90 108.7(3) yes . .
C49 C91 C92 111.2(3) yes . .
C49 C91 C93 111.6(4) yes . .
C49 C91 C94 107.6(5) yes . .
C92 C91 C93 106.0(5) yes . .
C92 C91 C94 111.1(4) yes . .
C93 C91 C94 109.4(4) yes . .
C53 C95 C96 108.6(4) yes . .
C53 C95 C97 109.3(3) yes . .
C53 C95 C98 112.7(4) yes . .
C96 C95 C97 109.0(4) yes . .
C96 C95 C98 108.3(4) yes . .
C97 C95 C98 108.9(5) yes . .
C59 C99 C100 103.3(7) yes . .
C59 C99 C101 114.3(7) yes . .
C59 C99 C102 114.5(7) yes . .
C100 C99 C101 105.4(9) yes . .
C100 C99 C102 114.7(8) yes . .
C101 C99 C102 104.5(7) yes . .
C63 C103 C104 109.4(5) yes . .
C63 C103 C105 109.8(4) yes . .
C63 C103 C106 111.6(4) yes . .
C104 C103 C105 109.5(4) yes . .
C104 C103 C106 107.9(5) yes . .
C105 C103 C106 108.7(5) yes . .
C69 C107 C108 109.8(3) yes . .
C69 C107 C109 112.0(4) yes . .
C69 C107 C110 108.7(4) yes . .
C108 C107 C109 108.5(4) yes . .
C108 C107 C110 110.1(4) yes . .
C109 C107 C110 107.7(4) yes . .
O1 C111 C112 124.9(9) yes . .
O1 C111 C115 125.1(9) yes . .
C112 C111 C115 109.9(7) yes . .
O2 C112 C111 127.7(8) yes . .
O2 C112 C113 125.6(10) yes . .
C111 C112 C113 106.8(8) yes . .
O3 C113 C112 125.2(10) yes . .
O3 C113 C114 127.0(7) yes . .
C112 C113 C114 107.8(8) yes . .
O4 C114 C113 125.8(8) yes . .
O4 C114 C115 124.7(9) yes . .
C113 C114 C115 109.5(7) yes . .
O5 C115 C111 126.6(8) yes . .
O5 C115 C114 127.3(8) yes . .
C111 C115 C114 106.1(9) yes . .
C59 C299 C300 115.8(8) yes . .
C59 C299 C301 102.7(12) yes . .
C59 C299 C302 115.4(10) yes . .
C300 C299 C301 99.6(12) yes . .
C300 C299 C302 109.2(12) yes . .
C301 C299 C302 112.9(11) yes . .
C1 N1 H1 126(2) no . .
C4 N1 H1 123(2) no . .
C5 N2 H2 125(2) no . .
C8 N2 H2 123(2) no . .
C9 N3 H3 123(2) no . .
C12 N3 H3 126(2) no . .
C13 N4 H4 123(2) no . .
C16 N4 H4 127(2) no . .
C17 N5 H5 130.6(19) no . .
C20 N5 H5 118.5(18) no . .
C21 C22 H22 119.648 no . .
C23 C22 H22 119.655 no . .
C23 C24 H24 118.804 no . .
C25 C24 H24 118.825 no . .
C27 C28 H28 120.072 no . .
C29 C28 H28 120.087 no . .
C25 C30 H30 119.066 no . .
C29 C30 H30 119.110 no . .
C31 C32 H32 120.170 no . .
C33 C32 H32 120.166 no . .
C33 C34 H34 118.980 no . .
C35 C34 H34 118.972 no . .
C37 C38 H38 120.123 no . .
C39 C38 H38 120.108 no . .
C35 C40 H40 118.830 no . .
C39 C40 H40 118.850 no . .
C41 C42 H42 120.249 no . .
C43 C42 H42 120.250 no . .
C43 C44 H44 119.235 no . .
C45 C44 H44 119.223 no . .
C47 C48 H48 120.044 no . .
C49 C48 H48 120.042 no . .
C45 C50 H50 119.044 no . .
C49 C50 H50 119.065 no . .
C51 C52 H52 119.818 no . .
C53 C52 H52 119.817 no . .
C53 C54 H54 119.248 no . .
C55 C54 H54 119.270 no . .
C57 C58 H58 120.059 no . .
C59 C58 H58 120.052 no . .
C55 C60 H60 119.034 no . .
C59 C60 H60 119.038 no . .
C61 C62 H62 119.663 no . .
C63 C62 H62 119.665 no . .
C63 C64 H64 119.045 no . .
C65 C64 H64 119.043 no . .
C67 C68 H68 119.974 no . .
C69 C68 H68 119.971 no . .
C65 C70 H70 119.044 no . .
C69 C70 H70 119.036 no . .
C71 C72 H72A 109.472 no . .
C71 C72 H72B 109.480 no . .
C71 C72 H72C 109.473 no . .
H72A C72 H72B 109.473 no . .
H72A C72 H72C 109.460 no . .
H72B C72 H72C 109.469 no . .
C71 C73 H73A 109.473 no . .
C71 C73 H73B 109.467 no . .
C71 C73 H73C 109.461 no . .
H73A C73 H73B 109.468 no . .
H73A C73 H73C 109.471 no . .
H73B C73 H73C 109.487 no . .
C71 C74 H74A 109.461 no . .
C71 C74 H74B 109.479 no . .
C71 C74 H74C 109.465 no . .
H74A C74 H74B 109.481 no . .
H74A C74 H74C 109.472 no . .
H74B C74 H74C 109.469 no . .
C75 C76 H76A 109.480 no . .
C75 C76 H76B 109.478 no . .
C75 C76 H76C 109.480 no . .
H76A C76 H76B 109.465 no . .
H76A C76 H76C 109.459 no . .
H76B C76 H76C 109.465 no . .
C75 C77 H77A 109.461 no . .
C75 C77 H77B 109.478 no . .
C75 C77 H77C 109.467 no . .
H77A C77 H77B 109.480 no . .
H77A C77 H77C 109.463 no . .
H77B C77 H77C 109.479 no . .
C75 C78 H78A 109.484 no . .
C75 C78 H78B 109.481 no . .
C75 C78 H78C 109.475 no . .
H78A C78 H78B 109.460 no . .
H78A C78 H78C 109.460 no . .
H78B C78 H78C 109.468 no . .
C79 C80 H80A 109.463 no . .
C79 C80 H80B 109.469 no . .
C79 C80 H80C 109.466 no . .
H80A C80 H80B 109.477 no . .
H80A C80 H80C 109.467 no . .
H80B C80 H80C 109.485 no . .
C79 C81 H81A 109.478 no . .
C79 C81 H81B 109.469 no . .
C79 C81 H81C 109.476 no . .
H81A C81 H81B 109.473 no . .
H81A C81 H81C 109.457 no . .
H81B C81 H81C 109.474 no . .
C79 C82 H82B 109.468 no . .
C79 C82 H82C 109.466 no . .
C79 C82 H82A 109.472 no . .
H82B C82 H82C 109.463 no . .
H82B C82 H82A 109.481 no . .
H82C C82 H82A 109.477 no . .
C83 C84 H84A 109.471 no . .
C83 C84 H84B 109.478 no . .
C83 C84 H84C 109.471 no . .
H84A C84 H84B 109.464 no . .
H84A C84 H84C 109.471 no . .
H84B C84 H84C 109.472 no . .
C83 C85 H85A 109.484 no . .
C83 C85 H85B 109.473 no . .
C83 C85 H85C 109.475 no . .
H85A C85 H85B 109.469 no . .
H85A C85 H85C 109.466 no . .
H85B C85 H85C 109.461 no . .
C83 C86 H86A 109.479 no . .
C83 C86 H86B 109.481 no . .
C83 C86 H86C 109.479 no . .
H86A C86 H86B 109.468 no . .
H86A C86 H86C 109.463 no . .
H86B C86 H86C 109.458 no . .
C87 C88 H88A 109.478 no . .
C87 C88 H88B 109.477 no . .
C87 C88 H88C 109.473 no . .
H88A C88 H88B 109.472 no . .
H88A C88 H88C 109.463 no . .
H88B C88 H88C 109.465 no . .
C87 C89 H89A 109.464 no . .
C87 C89 H89B 109.474 no . .
C87 C89 H89C 109.475 no . .
H89A C89 H89B 109.478 no . .
H89A C89 H89C 109.459 no . .
H89B C89 H89C 109.478 no . .
C87 C90 H90A 109.472 no . .
C87 C90 H90B 109.472 no . .
C87 C90 H90C 109.478 no . .
H90A C90 H90B 109.460 no . .
H90A C90 H90C 109.463 no . .
H90B C90 H90C 109.483 no . .
C91 C92 H92A 109.473 no . .
C91 C92 H92B 109.473 no . .
C91 C92 H92C 109.472 no . .
H92A C92 H92B 109.472 no . .
H92A C92 H92C 109.468 no . .
H92B C92 H92C 109.469 no . .
C91 C93 H93A 109.462 no . .
C91 C93 H93B 109.463 no . .
C91 C93 H93C 109.468 no . .
H93A C93 H93B 109.482 no . .
H93A C93 H93C 109.484 no . .
H93B C93 H93C 109.468 no . .
C91 C94 H94A 109.476 no . .
C91 C94 H94B 109.475 no . .
C91 C94 H94C 109.462 no . .
H94A C94 H94B 109.486 no . .
H94A C94 H94C 109.470 no . .
H94B C94 H94C 109.458 no . .
C95 C96 H96A 109.472 no . .
C95 C96 H96B 109.472 no . .
C95 C96 H96C 109.463 no . .
H96A C96 H96B 109.471 no . .
H96A C96 H96C 109.478 no . .
H96B C96 H96C 109.471 no . .
C95 C97 H97A 109.455 no . .
C95 C97 H97B 109.467 no . .
C95 C97 H97C 109.460 no . .
H97A C97 H97B 109.472 no . .
H97A C97 H97C 109.489 no . .
H97B C97 H97C 109.485 no . .
C95 C98 H98A 109.466 no . .
C95 C98 H98B 109.463 no . .
C95 C98 H98C 109.477 no . .
H98A C98 H98B 109.475 no . .
H98A C98 H98C 109.483 no . .
H98B C98 H98C 109.464 no . .
C99 C100 H10A 109.475 no . .
C99 C100 H10B 109.463 no . .
C99 C100 H10C 109.468 no . .
H10A C100 H10B 109.477 no . .
H10A C100 H10C 109.471 no . .
H10B C100 H10C 109.472 no . .
C99 C101 H10D 109.472 no . .
C99 C101 H10E 109.473 no . .
C99 C101 H10F 109.465 no . .
H10D C101 H10E 109.466 no . .
H10D C101 H10F 109.472 no . .
H10E C101 H10F 109.480 no . .
C99 C102 H10G 109.473 no . .
C99 C102 H10H 109.465 no . .
C99 C102 H10I 109.472 no . .
H10G C102 H10H 109.479 no . .
H10G C102 H10I 109.472 no . .
H10H C102 H10I 109.467 no . .
C103 C104 H10J 109.473 no . .
C103 C104 H10K 109.466 no . .
C103 C104 H10L 109.479 no . .
H10J C104 H10K 109.471 no . .
H10J C104 H10L 109.476 no . .
H10K C104 H10L 109.462 no . .
C103 C105 H10M 109.474 no . .
C103 C105 H10N 109.471 no . .
C103 C105 H10O 109.469 no . .
H10M C105 H10N 109.472 no . .
H10M C105 H10O 109.477 no . .
H10N C105 H10O 109.464 no . .
C103 C106 H10P 109.460 no . .
C103 C106 H10Q 109.470 no . .
C103 C106 H10R 109.469 no . .
H10P C106 H10Q 109.473 no . .
H10P C106 H10R 109.467 no . .
H10Q C106 H10R 109.488 no . .
C107 C108 H10S 109.476 no . .
C107 C108 H10T 109.460 no . .
C107 C108 H10U 109.465 no . .
H10S C108 H10T 109.478 no . .
H10S C108 H10U 109.472 no . .
H10T C108 H10U 109.476 no . .
C107 C109 H10V 109.474 no . .
C107 C109 H10W 109.469 no . .
C107 C109 H10$ 109.464 no . .
H10V C109 H10W 109.471 no . .
H10V C109 H10$ 109.487 no . .
H10W C109 H10$ 109.462 no . .
C107 C110 H11A 109.481 no . .
C107 C110 H11B 109.466 no . .
C107 C110 H11C 109.491 no . .
H11A C110 H11B 109.459 no . .
H11A C110 H11C 109.468 no . .
H11B C110 H11C 109.463 no . .
C299 C300 H30A 109.472 no . .
C299 C300 H30B 109.467 no . .
C299 C300 H30C 109.468 no . .
H30A C300 H30B 109.470 no . .
H30A C300 H30C 109.479 no . .
H30B C300 H30C 109.472 no . .
C299 C301 H30D 109.475 no . .
C299 C301 H30E 109.467 no . .
C299 C301 H30F 109.474 no . .
H30D C301 H30E 109.478 no . .
H30D C301 H30F 109.474 no . .
H30E C301 H30F 109.459 no . .
C299 C302 H30G 109.471 no . .
C299 C302 H30H 109.481 no . .
C299 C302 H30I 109.472 no . .
H30G C302 H30H 109.475 no . .
H30G C302 H30I 109.460 no . .
H30H C302 H30I 109.469 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
O1 C111 1.270(7) yes .
O2 C112 1.239(12) yes .
O3 C113 1.262(10) yes .
O4 C114 1.267(9) yes .
O5 C115 1.238(13) yes .
N1 C1 1.367(5) yes .
N1 C4 1.381(4) yes .
N2 C5 1.390(4) yes .
N2 C8 1.370(5) yes .
N3 C9 1.389(4) yes .
N3 C12 1.367(5) yes .
N4 C13 1.390(4) yes .
N4 C16 1.394(4) yes .
N5 C17 1.387(5) yes .
N5 C20 1.385(3) yes .
C1 C2 1.408(4) yes .
C1 C20 1.424(5) yes 2_666
C2 C3 1.396(6) yes .
C2 C21 1.469(5) yes .
C3 C4 1.409(5) yes .
C3 C27 1.477(4) yes .
C4 C5 1.398(6) yes .
C5 C6 1.412(4) yes .
C6 C7 1.395(6) yes .
C6 C31 1.470(3) yes .
C7 C8 1.399(3) yes .
C7 C37 1.483(4) yes .
C8 C9 1.423(5) yes .
C9 C10 1.394(6) yes .
C10 C11 1.417(5) yes .
C10 C41 1.466(5) yes .
C11 C12 1.406(5) yes .
C11 C47 1.451(6) yes .
C12 C13 1.426(4) yes .
C13 C14 1.389(6) yes .
C14 C15 1.419(4) yes .
C14 C51 1.471(5) yes .
C15 C16 1.387(5) yes .
C15 C57 1.465(6) yes .
C16 C17 1.420(4) yes .
C17 C18 1.394(4) yes .
C18 C19 1.415(4) yes .
C18 C61 1.464(6) yes .
C19 C20 1.385(6) yes .
C19 C67 1.474(4) yes .
C21 C22 1.360(6) yes .
C21 C26 1.425(5) yes .
C22 C23 1.442(5) yes .
C23 C24 1.386(6) yes .
C23 C71 1.511(7) yes .
C24 C25 1.409(6) yes .
C25 C26 1.398(5) yes .
C25 C30 1.440(6) yes .
C26 C27 1.401(6) yes .
C27 C28 1.375(5) yes .
C28 C29 1.423(5) yes .
C29 C30 1.377(6) yes .
C29 C75 1.529(6) yes .
C31 C32 1.368(5) yes .
C31 C36 1.409(5) yes .
C32 C33 1.437(3) yes .
C33 C34 1.369(6) yes .
C33 C79 1.527(5) yes .
C34 C35 1.427(5) yes .
C35 C36 1.390(3) yes .
C35 C40 1.426(6) yes .
C36 C37 1.424(5) yes .
C37 C38 1.358(6) yes .
C38 C39 1.440(4) yes .
C39 C40 1.378(5) yes .
C39 C83 1.524(6) yes .
C41 C42 1.381(4) yes .
C41 C46 1.407(6) yes .
C42 C43 1.424(5) yes .
C43 C44 1.372(6) yes .
C43 C87 1.540(5) yes .
C44 C45 1.431(5) yes .
C45 C46 1.390(6) yes .
C45 C50 1.419(6) yes .
C46 C47 1.421(4) yes .
C47 C48 1.367(6) yes .
C48 C49 1.435(6) yes .
C49 C50 1.381(5) yes .
C49 C91 1.542(6) yes .
C51 C52 1.371(4) yes .
C51 C56 1.425(5) yes .
C52 C53 1.426(6) yes .
C53 C54 1.373(6) yes .
C53 C95 1.536(5) yes .
C54 C55 1.434(5) yes .
C55 C56 1.378(6) yes .
C55 C60 1.415(6) yes .
C56 C57 1.419(4) yes .
C57 C58 1.365(5) yes .
C58 C59 1.421(7) yes .
C59 C60 1.379(5) yes .
C59 C99 1.548(9) yes .
C59 C299 1.580(13) yes .
C61 C62 1.378(6) yes .
C61 C66 1.423(4) yes .
C62 C63 1.410(6) yes .
C63 C64 1.388(5) yes .
C63 C103 1.540(7) yes .
C64 C65 1.415(6) yes .
C65 C66 1.390(5) yes .
C65 C70 1.420(4) yes .
C66 C67 1.414(6) yes .
C67 C68 1.369(4) yes .
C68 C69 1.434(5) yes .
C69 C70 1.384(6) yes .
C69 C107 1.535(4) yes .
C71 C72 1.533(5) yes .
C71 C73 1.532(8) yes .
C71 C74 1.548(7) yes .
C75 C76 1.523(7) yes .
C75 C77 1.535(6) yes .
C75 C78 1.560(7) yes .
C79 C80 1.529(6) yes .
C79 C81 1.545(4) yes .
C79 C82 1.542(5) yes .
C83 C84 1.514(4) yes .
C83 C85 1.537(6) yes .
C83 C86 1.537(6) yes .
C87 C88 1.519(7) yes .
C87 C89 1.525(6) yes .
C87 C90 1.521(8) yes .
C91 C92 1.546(8) yes .
C91 C93 1.525(8) yes .
C91 C94 1.510(7) yes .
C95 C96 1.553(7) yes .
C95 C97 1.549(8) yes .
C95 C98 1.518(7) yes .
C99 C100 1.458(15) yes .
C99 C101 1.593(17) yes .
C99 C102 1.491(8) yes .
C103 C104 1.525(9) yes .
C103 C105 1.541(6) yes .
C103 C106 1.542(8) yes .
C107 C108 1.509(7) yes .
C107 C109 1.531(7) yes .
C107 C110 1.530(7) yes .
C111 C112 1.435(14) yes .
C111 C115 1.446(13) yes .
C112 C113 1.456(11) yes .
C113 C114 1.434(15) yes .
C114 C115 1.441(12) yes .
C299 C300 1.582(19) yes .
C299 C301 1.53(3) yes .
C299 C302 1.468(15) yes .
N1 H1 0.82(4) no .
N2 H2 0.92(4) no .
N3 H3 0.95(3) no .
N4 H4 1.02(3) no .
N5 H5 1.02(4) no .
C22 H22 0.930 no .
C24 H24 0.930 no .
C28 H28 0.930 no .
C30 H30 0.930 no .
C32 H32 0.930 no .
C34 H34 0.930 no .
C38 H38 0.930 no .
C40 H40 0.930 no .
C42 H42 0.930 no .
C44 H44 0.930 no .
C48 H48 0.930 no .
C50 H50 0.930 no .
C52 H52 0.930 no .
C54 H54 0.930 no .
C58 H58 0.930 no .
C60 H60 0.930 no .
C62 H62 0.930 no .
C64 H64 0.930 no .
C68 H68 0.930 no .
C70 H70 0.930 no .
C72 H72A 0.960 no .
C72 H72B 0.960 no .
C72 H72C 0.960 no .
C73 H73A 0.960 no .
C73 H73B 0.960 no .
C73 H73C 0.960 no .
C74 H74A 0.960 no .
C74 H74B 0.960 no .
C74 H74C 0.960 no .
C76 H76A 0.960 no .
C76 H76B 0.960 no .
C76 H76C 0.960 no .
C77 H77A 0.960 no .
C77 H77B 0.960 no .
C77 H77C 0.960 no .
C78 H78A 0.960 no .
C78 H78B 0.960 no .
C78 H78C 0.960 no .
C80 H80A 0.960 no .
C80 H80B 0.960 no .
C80 H80C 0.960 no .
C81 H81A 0.960 no .
C81 H81B 0.960 no .
C81 H81C 0.960 no .
C82 H82B 0.960 no .
C82 H82C 0.960 no .
C82 H82A 0.960 no .
C84 H84A 0.960 no .
C84 H84B 0.960 no .
C84 H84C 0.960 no .
C85 H85A 0.960 no .
C85 H85B 0.960 no .
C85 H85C 0.960 no .
C86 H86A 0.960 no .
C86 H86B 0.960 no .
C86 H86C 0.960 no .
C88 H88A 0.960 no .
C88 H88B 0.960 no .
C88 H88C 0.960 no .
C89 H89A 0.960 no .
C89 H89B 0.960 no .
C89 H89C 0.960 no .
C90 H90A 0.960 no .
C90 H90B 0.960 no .
C90 H90C 0.960 no .
C92 H92A 0.960 no .
C92 H92B 0.960 no .
C92 H92C 0.960 no .
C93 H93A 0.960 no .
C93 H93B 0.960 no .
C93 H93C 0.960 no .
C94 H94A 0.960 no .
C94 H94B 0.960 no .
C94 H94C 0.960 no .
C96 H96A 0.960 no .
C96 H96B 0.960 no .
C96 H96C 0.960 no .
C97 H97A 0.960 no .
C97 H97B 0.960 no .
C97 H97C 0.960 no .
C98 H98A 0.960 no .
C98 H98B 0.960 no .
C98 H98C 0.960 no .
C100 H10A 0.960 no .
C100 H10B 0.960 no .
C100 H10C 0.960 no .
C101 H10D 0.960 no .
C101 H10E 0.960 no .
C101 H10F 0.960 no .
C102 H10G 0.960 no .
C102 H10H 0.960 no .
C102 H10I 0.960 no .
C104 H10J 0.960 no .
C104 H10K 0.960 no .
C104 H10L 0.960 no .
C105 H10M 0.960 no .
C105 H10N 0.960 no .
C105 H10O 0.960 no .
C106 H10P 0.960 no .
C106 H10Q 0.960 no .
C106 H10R 0.960 no .
C108 H10S 0.960 no .
C108 H10T 0.960 no .
C108 H10U 0.960 no .
C109 H10V 0.960 no .
C109 H10W 0.960 no .
C109 H10$ 0.960 no .
C110 H11A 0.960 no .
C110 H11B 0.960 no .
C110 H11C 0.960 no .
C300 H30A 0.960 no .
C300 H30B 0.960 no .
C300 H30C 0.960 no .
C301 H30D 0.960 no .
C301 H30E 0.960 no .
C301 H30F 0.960 no .
C302 H30G 0.960 no .
C302 H30H 0.960 no .
C302 H30I 0.960 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
O1 O2 2.920(8) no .
O1 O5 2.916(8) no .
O1 C113 3.549(8) no .
O1 C114 3.537(8) no .
O2 O3 2.904(6) no .
O2 C114 3.530(10) no .
O2 C115 3.561(12) no .
O3 O4 2.935(9) no .
O3 C111 3.540(8) no .
O3 C115 3.571(12) no .
O4 O5 2.915(6) no .
O4 C111 3.532(8) no .
O4 C112 3.561(10) no .
O5 C112 3.555(13) no .
O5 C113 3.548(12) no .
N1 N2 3.131(5) no .
N1 N5 3.090(4) no 2_666
N2 N3 3.089(5) no .
N3 N4 3.086(3) no .
N4 N5 3.096(3) no .
C1 C22 3.572(5) no .
C1 C27 3.563(4) no .
C1 C67 3.428(6) no 2_666
C2 C19 3.175(5) no 2_666
C2 C68 3.555(6) no 2_666
C3 C6 3.163(6) no .
C3 C31 3.577(5) no .
C3 C32 3.500(4) no .
C4 C21 3.575(6) no .
C4 C28 3.567(4) no .
C4 C31 3.414(4) no .
C5 C27 3.426(5) no .
C5 C32 3.547(3) no .
C5 C37 3.586(5) no .
C6 C27 3.598(6) no .
C6 C28 3.531(5) no .
C7 C10 3.190(5) no .
C7 C42 3.588(5) no .
C8 C31 3.564(4) no .
C8 C38 3.570(4) no .
C8 C41 3.450(6) no .
C9 C37 3.453(3) no .
C9 C42 3.573(5) no .
C9 C47 3.552(6) no .
C11 C14 3.153(5) no .
C11 C51 3.592(5) no .
C11 C52 3.541(6) no .
C12 C41 3.558(4) no .
C12 C48 3.551(6) no .
C12 C51 3.453(6) no .
C13 C47 3.420(5) no .
C13 C52 3.580(6) no .
C13 C57 3.560(5) no .
C14 C47 3.592(5) no .
C14 C48 3.546(5) no .
C15 C18 3.158(4) no .
C15 C61 3.599(4) no .
C15 C62 3.547(4) no .
C16 C51 3.561(5) no .
C16 C58 3.549(6) no .
C16 C61 3.427(4) no .
C17 C57 3.430(5) no .
C17 C62 3.564(6) no .
C17 C67 3.560(4) no .
C18 C58 3.549(5) no .
C19 C22 3.590(5) no 2_666
C20 C21 3.443(4) no 2_666
C20 C61 3.553(6) no .
C20 C68 3.545(4) no .
C21 C24 2.801(5) no .
C21 C68 3.448(6) no 2_666
C22 C25 2.832(5) no .
C22 C67 3.455(5) no 2_666
C22 C68 3.306(6) no 2_666
C22 C72 2.997(7) no .
C22 C73 3.065(8) no .
C23 C26 2.787(6) no .
C24 C73 3.564(8) no .
C24 C74 2.884(7) no .
C25 C28 2.850(6) no .
C26 C29 2.764(5) no .
C27 C30 2.798(5) no .
C27 C32 3.349(5) no .
C28 C31 3.340(5) no .
C28 C32 3.187(5) no .
C28 C77 3.068(5) no .
C28 C78 2.960(7) no .
C30 C76 2.874(7) no .
C30 C77 3.536(7) no .
C31 C34 2.792(3) no .
C32 C35 2.838(6) no .
C32 C80 2.952(6) no .
C32 C82 3.125(5) no .
C33 C36 2.768(5) no .
C34 C81 2.891(5) no .
C34 C82 3.432(6) no .
C35 C38 2.850(5) no .
C36 C39 2.772(6) no .
C37 C40 2.792(4) no .
C37 C42 3.431(5) no .
C38 C41 3.475(4) no .
C38 C42 3.256(5) no .
C38 C85 3.028(7) no .
C38 C86 3.015(6) no .
C40 C84 2.892(6) no .
C40 C86 3.564(6) no .
C41 C44 2.801(6) no .
C42 C45 2.844(6) no .
C42 C88 3.197(6) no .
C42 C89 2.915(4) no .
C43 C46 2.757(4) no .
C44 C88 3.355(7) no .
C44 C90 2.867(5) no .
C45 C48 2.840(5) no .
C46 C49 2.772(6) no .
C47 C50 2.799(6) no .
C47 C52 3.336(6) no .
C48 C51 3.373(5) no .
C48 C52 3.164(6) no .
C48 C93 2.942(8) no .
C48 C94 3.152(7) no .
C50 C92 2.902(8) no .
C50 C94 3.404(6) no .
C51 C54 2.808(6) no .
C52 C55 2.837(5) no .
C52 C96 2.977(5) no .
C52 C97 3.070(6) no .
C53 C56 2.761(4) no .
C54 C97 3.576(6) no .
C54 C98 2.869(5) no .
C55 C58 2.833(5) no .
C56 C59 2.752(5) no .
C57 C60 2.788(7) no .
C57 C62 3.359(4) no .
C58 C61 3.377(5) no .
C58 C62 3.191(5) no .
C58 C100 3.342(14) no .
C58 C102 2.913(7) no .
C58 C302 2.867(12) no .
C60 C100 3.092(11) no .
C60 C101 2.996(13) no .
C60 C300 3.161(17) no .
C60 C301 2.95(2) no .
C61 C64 2.797(6) no .
C62 C65 2.831(4) no .
C62 C104 3.078(8) no .
C62 C105 2.979(8) no .
C63 C66 2.774(6) no .
C64 C104 3.529(7) no .
C64 C106 2.882(9) no .
C65 C68 2.843(6) no .
C66 C69 2.763(4) no .
C67 C70 2.802(5) no .
C68 C108 2.987(5) no .
C68 C110 3.063(5) no .
C70 C109 2.875(4) no .
C70 C110 3.520(6) no .
O1 N1 2.756(6) no .
O1 N2 2.756(5) no .
O1 C4 3.409(5) no .
O1 C5 3.393(5) no .
O2 N3 2.772(6) no .
O2 N4 2.750(7) no .
O2 C12 3.429(7) no .
O2 C13 3.455(7) no .
O3 N5 2.777(7) no .
O3 C20 3.438(7) no .
N1 O1 2.756(6) no .
N2 O1 2.756(5) no .
N3 O2 2.772(6) no .
N4 O2 2.750(7) no .
N5 O3 2.777(7) no .
C4 O1 3.409(5) no .
C5 O1 3.393(5) no .
C12 O2 3.429(7) no .
C13 O2 3.455(7) no .
C20 O3 3.438(7) no .
C34 C90 3.558(6) no 2_655
C90 C34 3.558(6) no 2_655
N1 H2 3.03(3) no .
N1 H5 2.84(3) no 2_666
N2 H1 2.99(3) no .
N2 H3 2.93(4) no .
N3 H2 2.93(4) no .
N3 H4 2.91(4) no .
N4 H3 2.97(4) no .
N4 H5 3.06(3) no .
N5 H1 2.98(3) no 2_666
N5 H4 2.99(4) no .
C1 H22 3.5039 no .
C1 H68 3.3703 no 2_666
C1 H5 2.71(4) no 2_666
C2 H22 2.9034 no .
C2 H68 2.8924 no 2_666
C2 H1 3.02(4) no .
C3 H28 2.9211 no .
C3 H32 2.8446 no .
C3 H1 3.01(4) no .
C4 H28 3.4954 no .
C4 H32 3.3384 no .
C4 H2 2.80(4) no .
C5 H28 3.3772 no .
C5 H32 3.4667 no .
C5 H1 2.70(3) no .
C6 H28 2.8701 no .
C6 H32 2.9046 no .
C6 H2 3.11(4) no .
C7 H38 2.9133 no .
C7 H42 2.9307 no .
C7 H2 3.10(3) no .
C8 H38 3.5031 no .
C8 H42 3.4127 no .
C8 H3 2.76(4) no .
C9 H38 3.4072 no .
C9 H42 3.5090 no .
C9 H2 2.73(3) no .
C10 H38 2.9671 no .
C10 H42 2.9151 no .
C10 H3 3.14(3) no .
C11 H48 2.8912 no .
C11 H52 2.8873 no .
C11 H3 3.15(3) no .
C12 H48 3.4798 no .
C12 H52 3.4335 no .
C12 H4 2.78(3) no .
C13 H48 3.3620 no .
C13 H52 3.5165 no .
C13 H3 2.81(4) no .
C14 H48 2.9068 no .
C14 H52 2.9176 no .
C14 H4 3.20(3) no .
C15 H58 2.8964 no .
C15 H62 2.8869 no .
C15 H4 3.21(3) no .
C16 H58 3.4758 no .
C16 H62 3.3822 no .
C16 H5 2.91(3) no .
C17 H58 3.3744 no .
C17 H62 3.4944 no .
C17 H4 2.86(4) no .
C18 H58 2.9109 no .
C18 H62 2.9108 no .
C18 H5 3.23(3) no .
C19 H22 2.9299 no 2_666
C19 H68 2.9116 no .
C19 H5 3.17(4) no .
C20 H22 3.4012 no 2_666
C20 H68 3.4783 no .
C20 H1 2.73(3) no 2_666
C21 H68 2.8103 no 2_666
C21 H10T 3.5165 no 2_666
C22 H24 3.2723 no .
C22 H68 2.9629 no 2_666
C22 H72A 3.1392 no .
C22 H72C 2.7621 no .
C22 H73A 2.7855 no .
C22 H73C 3.3052 no .
C22 H10T 3.5018 no 2_666
C23 H72A 2.6071 no .
C23 H72B 3.3104 no .
C23 H72C 2.7349 no .
C23 H73A 2.7001 no .
C23 H73B 3.3180 no .
C23 H73C 2.6509 no .
C23 H74A 2.7641 no .
C23 H74B 3.3561 no .
C23 H74C 2.7055 no .
C24 H22 3.2692 no .
C24 H30 2.7695 no .
C24 H72A 3.5036 no .
C24 H73C 3.4448 no .
C24 H74A 2.8180 no .
C24 H74C 2.7679 no .
C26 H22 3.2440 no .
C26 H24 3.2333 no .
C26 H28 3.2371 no .
C26 H30 3.2413 no .
C26 H80C 3.5641 no .
C27 H32 2.7539 no .
C27 H80C 3.3983 no .
C28 H30 3.2625 no .
C28 H32 2.9258 no .
C28 H77B 2.7040 no .
C28 H77C 3.4547 no .
C28 H78A 3.1418 no .
C28 H78B 2.6802 no .
C28 H80A 3.5806 no .
C28 H80C 3.5440 no .
C29 H76A 2.7115 no .
C29 H76B 3.3585 no .
C29 H76C 2.7484 no .
C29 H77A 3.3223 no .
C29 H77B 2.6115 no .
C29 H77C 2.7384 no .
C29 H78A 2.6794 no .
C29 H78B 2.7268 no .
C29 H78C 3.3489 no .
C29 H80A 3.4294 no .
C30 H24 2.7566 no .
C30 H28 3.2618 no .
C30 H76A 2.7985 no .
C30 H76C 2.7644 no .
C30 H77C 3.4746 no .
C31 H28 2.7060 no .
C31 H77B 3.4243 no .
C32 H28 2.8721 no .
C32 H34 3.2645 no .
C32 H77B 3.1882 no .
C32 H80A 3.1083 no .
C32 H80C 2.6841 no .
C32 H82C 3.4059 no .
C32 H82A 2.8453 no .
C33 H77B 3.1635 no .
C33 H80A 2.6943 no .
C33 H80B 3.3516 no .
C33 H80C 2.7431 no .
C33 H81A 2.7531 no .
C33 H81B 3.3650 no .
C33 H81C 2.7177 no .
C33 H82B 3.3151 no .
C33 H82C 2.6340 no .
C33 H82A 2.6757 no .
C34 H32 3.2616 no .
C34 H40 2.7692 no .
C34 H77B 3.4219 no .
C34 H81A 2.7458 no .
C34 H81C 2.8636 no .
C34 H82C 3.2469 no .
C36 H32 3.2401 no .
C36 H34 3.2323 no .
C36 H38 3.2488 no .
C36 H40 3.2291 no .
C37 H42 2.7892 no .
C37 H89B 3.4702 no .
C38 H40 3.2716 no .
C38 H42 2.9096 no .
C38 H85A 2.6974 no .
C38 H85C 3.3187 no .
C38 H86A 2.6241 no .
C38 H86B 3.3954 no .
C38 H89A 3.5037 no .
C38 H89B 3.5754 no .
C39 H84A 3.3541 no .
C39 H84B 2.7641 no .
C39 H84C 2.6999 no .
C39 H85A 2.6805 no .
C39 H85B 3.3406 no .
C39 H85C 2.7195 no .
C39 H86A 2.5991 no .
C39 H86B 2.7429 no .
C39 H86C 3.3160 no .
C39 H89A 3.3764 no .
C40 H34 2.7726 no .
C40 H38 3.2705 no .
C40 H84B 2.8373 no .
C40 H84C 2.7681 no .
C40 H85C 3.5939 no .
C40 H86B 3.5250 no .
C41 H38 2.8428 no .
C41 H85A 3.5224 no .
C42 H38 2.9224 no .
C42 H44 3.2641 no .
C42 H85A 3.3700 no .
C42 H88A 2.9170 no .
C42 H88B 3.5232 no .
C42 H89A 3.0328 no .
C42 H89B 2.6535 no .
C43 H85A 3.4972 no .
C43 H88A 2.6425 no .
C43 H88B 2.6454 no .
C43 H88C 3.3117 no .
C43 H89A 2.6968 no .
C43 H89B 2.7340 no .
C43 H89C 3.3558 no .
C43 H90A 3.3551 no .
C43 H90B 2.7224 no .
C43 H90C 2.7071 no .
C44 H42 3.2627 no .
C44 H50 2.7638 no .
C44 H88B 3.1547 no .
C44 H90B 2.6667 no .
C44 H90C 2.8906 no .
C45 H97C 3.5670 no .
C46 H42 3.2434 no .
C46 H44 3.2332 no .
C46 H48 3.2486 no .
C46 H50 3.2302 no .
C46 H52 3.5741 no .
C46 H97C 3.5582 no .
C47 H52 2.6995 no .
C47 H97C 3.3641 no .
C48 H50 3.2718 no .
C48 H52 2.8409 no .
C48 H93B 2.6333 no .
C48 H93C 3.1305 no .
C48 H94A 3.4187 no .
C48 H94B 2.8872 no .
C48 H97C 3.1405 no .
C49 H92A 2.6643 no .
C49 H92B 2.8029 no .
C49 H92C 3.3653 no .
C49 H93A 3.3600 no .
C49 H93B 2.7122 no .
C49 H93C 2.7270 no .
C49 H94A 2.5983 no .
C49 H94B 2.6646 no .
C49 H94C 3.3024 no .
C49 H97C 3.0906 no .
C50 H44 2.7708 no .
C50 H48 3.2705 no .
C50 H92A 2.8076 no .
C50 H92B 2.8141 no .
C50 H94A 3.1915 no .
C50 H97C 3.2777 no .
C51 H48 2.7888 no .
C51 H93B 3.4301 no .
C52 H48 2.9068 no .
C52 H54 3.2625 no .
C52 H93B 3.5256 no .
C52 H93C 3.5635 no .
C52 H96A 2.7109 no .
C52 H96C 3.1417 no .
C52 H97A 3.4167 no .
C52 H97C 2.7218 no .
C53 H93C 3.3538 no .
C53 H96A 2.7275 no .
C53 H96B 3.3388 no .
C53 H96C 2.6439 no .
C53 H97A 2.7376 no .
C53 H97B 3.3436 no .
C53 H97C 2.6517 no .
C53 H98A 2.7106 no .
C53 H98B 3.3608 no .
C53 H98C 2.7482 no .
C54 H52 3.2587 no .
C54 H60 2.7601 no .
C54 H96C 3.5180 no .
C54 H97A 3.5136 no .
C54 H98A 2.7644 no .
C54 H98C 2.7863 no .
C56 H52 3.2444 no .
C56 H54 3.2290 no .
C56 H58 3.2394 no .
C56 H60 3.2122 no .
C56 H10N 3.4862 no .
C57 H62 2.7141 no .
C57 H10N 3.3243 no .
C58 H60 3.2586 no .
C58 H62 2.8544 no .
C58 H10A 3.0862 no .
C58 H10H 2.8720 no .
C58 H10I 2.7732 no .
C58 H30F 3.5640 no .
C58 H30G 2.9226 no .
C58 H30I 2.6282 no .
C58 H10N 3.3005 no .
C59 H10A 2.4495 no .
C59 H10B 2.5664 no .
C59 H10C 3.2173 no .
C59 H10D 3.4394 no .
C59 H10E 2.7695 no .
C59 H10F 2.9072 no .
C59 H10G 3.3703 no .
C59 H10H 2.7089 no .
C59 H10I 2.7871 no .
C59 H30A 3.0212 no .
C59 H30B 2.7510 no .
C59 H30C 3.4592 no .
C59 H30D 3.2817 no .
C59 H30E 2.6368 no .
C59 H30F 2.5085 no .
C59 H30G 2.9137 no .
C59 H30H 3.3714 no .
C59 H30I 2.6379 no .
C59 H10M 3.4206 no .
C59 H10N 3.3658 no .
C60 H54 2.7705 no .
C60 H58 3.2581 no .
C60 H10A 3.3040 no .
C60 H10B 2.8468 no .
C60 H10E 2.6775 no .
C60 H10F 3.2412 no .
C60 H30A 3.5961 no .
C60 H30B 2.7811 no .
C60 H30E 2.6909 no .
C60 H30F 3.0692 no .
C60 H10N 3.5253 no .
C61 H58 2.7997 no .
C61 H10H 3.4670 no .
C61 H30I 3.5987 no .
C62 H58 2.9472 no .
C62 H64 3.2530 no .
C62 H10H 3.1294 no .
C62 H10K 2.7937 no .
C62 H10L 3.3399 no .
C62 H10M 3.2042 no .
C62 H10N 2.6751 no .
C63 H10H 3.0800 no .
C63 H10J 3.3335 no .
C63 H10K 2.6927 no .
C63 H10L 2.6630 no .
C63 H10M 2.6961 no .
C63 H10N 2.7019 no .
C63 H10O 3.3495 no .
C63 H10P 2.7089 no .
C63 H10Q 2.7580 no .
C63 H10R 3.3694 no .
C64 H62 3.2537 no .
C64 H70 2.7498 no .
C64 H10H 3.4024 no .
C64 H10L 3.3862 no .
C64 H10P 2.6930 no .
C64 H10Q 2.8788 no .
C66 H62 3.2503 no .
C66 H64 3.2275 no .
C66 H68 3.2391 no .
C66 H70 3.2265 no .
C67 H22 2.8109 no 2_666
C67 H73A 3.5940 no 2_666
C68 H22 2.9582 no 2_666
C68 H70 3.2723 no .
C68 H73A 3.4293 no 2_666
C68 H10T 2.6631 no .
C68 H10U 3.2317 no .
C68 H11A 3.3842 no .
C68 H11B 2.7231 no .
C69 H73A 3.5586 no 2_666
C69 H10S 3.3220 no .
C69 H10T 2.6637 no .
C69 H10U 2.6712 no .
C69 H10V 2.7059 no .
C69 H10W 3.3618 no .
C69 H10$ 2.7504 no .
C69 H11A 2.6922 no .
C69 H11B 2.6399 no .
C69 H11C 3.3240 no .
C70 H64 2.7503 no .
C70 H68 3.2710 no .
C70 H10U 3.5917 no .
C70 H10V 2.6975 no .
C70 H10$ 2.8617 no .
C70 H11A 3.4092 no .
C71 H22 2.6592 no .
C71 H24 2.7082 no .
C72 H22 2.8131 no .
C72 H73A 2.6682 no .
C72 H73B 2.7081 no .
C72 H73C 3.3373 no .
C72 H74A 3.3114 no .
C72 H74B 2.6108 no .
C72 H74C 2.6772 no .
C72 H30G 3.3408 no 2_666
C73 H22 2.9248 no .
C73 H72A 3.3339 no .
C73 H72B 2.7478 no .
C73 H72C 2.6323 no .
C73 H74A 2.6502 no .
C73 H74B 2.6893 no .
C73 H74C 3.3280 no .
C73 H10U 3.2022 no 2_666
C74 H24 2.5035 no .
C74 H72A 2.7252 no .
C74 H72B 2.5610 no .
C74 H72C 3.3083 no .
C74 H73A 3.3290 no .
C74 H73B 2.6182 no .
C74 H73C 2.7154 no .
C75 H28 2.6512 no .
C75 H30 2.6940 no .
C76 H30 2.4954 no .
C76 H77A 2.7233 no .
C76 H77B 3.3339 no .
C76 H77C 2.6601 no .
C76 H78A 2.7094 no .
C76 H78B 3.3201 no .
C76 H78C 2.6197 no .
C77 H28 2.9454 no .
C77 H76A 3.3374 no .
C77 H76B 2.6920 no .
C77 H76C 2.6855 no .
C77 H78A 3.3306 no .
C77 H78B 2.6347 no .
C77 H78C 2.7069 no .
C77 H80A 3.0793 no .
C78 H28 2.7291 no .
C78 H76A 2.6807 no .
C78 H76B 2.6288 no .
C78 H76C 3.3286 no .
C78 H77A 2.6097 no .
C78 H77B 2.7206 no .
C78 H77C 3.3335 no .
C78 H88A 3.4825 no .
C79 H32 2.6589 no .
C79 H34 2.6963 no .
C80 H32 2.6920 no .
C80 H77C 3.4107 no .
C80 H81A 3.3154 no .
C80 H81B 2.6119 no .
C80 H81C 2.7004 no .
C80 H82B 2.6845 no .
C80 H82C 3.3298 no .
C80 H82A 2.6670 no .
C81 H34 2.5150 no .
C81 H80A 2.7050 no .
C81 H80B 2.6002 no .
C81 H80C 3.3175 no .
C81 H82B 2.6439 no .
C81 H82C 2.7079 no .
C81 H82A 3.3362 no .
C82 H32 3.0589 no .
C82 H34 3.5894 no .
C82 H80A 3.3310 no .
C82 H80B 2.7050 no .
C82 H80C 2.6414 no .
C82 H81A 2.6499 no .
C82 H81B 2.7033 no .
C82 H81C 3.3361 no .
C82 H11C 3.4648 no 2_666
C83 H38 2.6608 no .
C83 H40 2.7031 no .
C84 H40 2.5178 no .
C84 H85A 3.2916 no .
C84 H85B 2.6180 no .
C84 H85C 2.6379 no .
C84 H86A 3.3109 no .
C84 H86B 2.6212 no .
C84 H86C 2.7040 no .
C85 H38 2.8318 no .
C85 H84A 2.5711 no .
C85 H84B 3.2934 no .
C85 H84C 2.6757 no .
C85 H86A 2.7309 no .
C85 H86B 3.3144 no .
C85 H86C 2.5842 no .
C85 H89A 3.1976 no .
C86 H38 2.8703 no .
C86 H84A 2.6799 no .
C86 H84B 2.6331 no .
C86 H84C 3.3165 no .
C86 H85A 2.6676 no .
C86 H85B 2.6427 no .
C86 H85C 3.3200 no .
C86 H96A 3.5719 no .
C87 H42 2.6762 no .
C87 H44 2.6765 no .
C88 H42 3.1815 no .
C88 H44 3.4657 no .
C88 H78C 3.5812 no .
C88 H89A 3.3082 no .
C88 H89B 2.6283 no .
C88 H89C 2.6819 no .
C88 H90A 2.6566 no .
C88 H90B 2.6196 no .
C88 H90C 3.2977 no .
C89 H42 2.6233 no .
C89 H85C 3.3902 no .
C89 H88A 2.6633 no .
C89 H88B 3.3099 no .
C89 H88C 2.6435 no .
C89 H90A 2.6180 no .
C89 H90B 3.3070 no .
C89 H90C 2.6825 no .
C90 H44 2.4958 no .
C90 H88A 3.2985 no .
C90 H88B 2.6430 no .
C90 H88C 2.6323 no .
C90 H89A 2.6955 no .
C90 H89B 3.3053 no .
C90 H89C 2.6076 no .
C91 H48 2.6739 no .
C91 H50 2.7138 no .
C92 H50 2.5358 no .
C92 H93A 2.6145 no .
C92 H93B 3.2980 no .
C92 H93C 2.6172 no .
C92 H94A 2.7473 no .
C92 H94B 3.3455 no .
C92 H94C 2.6558 no .
C93 H48 2.6600 no .
C93 H92A 2.7089 no .
C93 H92B 3.2867 no .
C93 H92C 2.5403 no .
C93 H94A 3.3087 no .
C93 H94B 2.6322 no .
C93 H94C 2.6766 no .
C93 H97A 3.3230 no .
C94 H48 3.1177 no .
C94 H50 3.5509 no .
C94 H92A 3.3355 no .
C94 H92B 2.6418 no .
C94 H92C 2.7811 no .
C94 H93A 2.6583 no .
C94 H93B 2.6573 no .
C94 H93C 3.3064 no .
C95 H52 2.6557 no .
C95 H54 2.6962 no .
C96 H52 2.7787 no .
C96 H86C 3.4902 no .
C96 H97A 3.3569 no .
C96 H97B 2.6675 no .
C96 H97C 2.7329 no .
C96 H98A 2.6800 no .
C96 H98B 2.6377 no .
C96 H98C 3.3273 no .
C97 H52 2.9149 no .
C97 H93C 3.1037 no .
C97 H96A 2.6526 no .
C97 H96B 2.7513 no .
C97 H96C 3.3547 no .
C97 H98A 3.3314 no .
C97 H98B 2.6773 no .
C97 H98C 2.6593 no .
C98 H54 2.4906 no .
C98 H96A 3.3169 no .
C98 H96B 2.6083 no .
C98 H96C 2.7302 no .
C98 H97A 2.6583 no .
C98 H97B 2.6935 no .
C98 H97C 3.3251 no .
C99 H58 2.7186 no .
C99 H60 2.6601 no .
C99 H10M 3.4457 no .
C100 H58 3.4402 no .
C100 H60 3.0384 no .
C100 H10D 2.5884 no .
C100 H10E 2.6319 no .
C100 H10F 3.2596 no .
C100 H10G 2.7328 no .
C100 H10H 3.2886 no .
C100 H10I 2.6480 no .
C101 H60 2.6915 no .
C101 H10A 3.2835 no .
C101 H10B 2.5204 no .
C101 H10C 2.6319 no .
C101 H10G 2.4973 no .
C101 H10H 2.6827 no .
C101 H10I 3.2897 no .
C101 H10M 3.1598 no .
C102 H58 2.6108 no .
C102 H10A 2.7715 no .
C102 H10B 3.2884 no .
C102 H10C 2.6005 no .
C102 H10D 2.6451 no .
C102 H10E 3.2771 no .
C102 H10F 2.5816 no .
C102 H10M 3.3645 no .
C103 H62 2.6403 no .
C103 H64 2.7224 no .
C104 H62 2.9545 no .
C104 H10M 3.3323 no .
C104 H10N 2.6812 no .
C104 H10O 2.6852 no .
C104 H10P 2.6804 no .
C104 H10Q 3.3128 no .
C104 H10R 2.6260 no .
C105 H62 2.7505 no .
C105 H10F 3.2207 no .
C105 H10H 3.3094 no .
C105 H30F 3.5563 no .
C105 H10J 2.6918 no .
C105 H10K 2.6671 no .
C105 H10L 3.3353 no .
C105 H10P 3.3378 no .
C105 H10Q 2.6629 no .
C105 H10R 2.6960 no .
C106 H64 2.4992 no .
C106 H10J 2.6223 no .
C106 H10K 3.3161 no .
C106 H10L 2.6764 no .
C106 H10M 2.6996 no .
C106 H10N 3.3378 no .
C106 H10O 2.6593 no .
C107 H68 2.6656 no .
C107 H70 2.7111 no .
C108 H68 2.7751 no .
C108 H73C 3.2807 no 2_666
C108 H10V 3.2991 no .
C108 H10W 2.6588 no .
C108 H10$ 2.6328 no .
C108 H11A 3.3159 no .
C108 H11B 2.7026 no .
C108 H11C 2.6472 no .
C109 H70 2.4922 no .
C109 H10S 2.6240 no .
C109 H10T 3.3034 no .
C109 H10U 2.6570 no .
C109 H11A 2.6291 no .
C109 H11B 3.3088 no .
C109 H11C 2.6586 no .
C110 H68 2.9535 no .
C110 H10S 2.6680 no .
C110 H10T 2.6706 no .
C110 H10U 3.3207 no .
C110 H10V 2.6637 no .
C110 H10W 2.6242 no .
C110 H10$ 3.3081 no .
C110 H82A 3.4537 no 2_666
C299 H58 2.6761 no .
C299 H60 2.7159 no .
C300 H60 3.0326 no .
C300 H30D 2.5819 no .
C300 H30E 2.4388 no .
C300 H30F 3.2399 no .
C300 H30G 2.5948 no .
C300 H30H 2.7093 no .
C300 H30I 3.3254 no .
C301 H60 2.7094 no .
C301 H30A 3.2278 no .
C301 H30B 2.6051 no .
C301 H30C 2.4482 no .
C301 H30G 3.3004 no .
C301 H30H 2.5663 no .
C301 H30I 2.8148 no .
C301 H10M 3.5615 no .
C302 H58 2.4807 no .
C302 H72B 3.5891 no 2_666
C302 H72C 3.2162 no 2_666
C302 H30A 2.6224 no .
C302 H30B 3.3030 no .
C302 H30C 2.7370 no .
C302 H30D 2.6130 no .
C302 H30E 3.2979 no .
C302 H30F 2.7867 no .
H22 H68 2.8654 no 2_666
H22 H72A 3.1174 no .
H22 H72C 2.3022 no .
H22 H73A 2.3982 no .
H22 H73C 3.3443 no .
H24 H30 2.6485 no .
H24 H73C 3.5734 no .
H24 H74A 2.2910 no .
H24 H74B 3.4537 no .
H24 H74C 2.2834 no .
H28 H32 2.8644 no .
H28 H77B 2.3831 no .
H28 H77C 3.5157 no .
H28 H78A 3.0619 no .
H28 H78B 2.1750 no .
H28 H78C 3.5720 no .
H30 H76A 2.3456 no .
H30 H76B 3.4435 no .
H30 H76C 2.2133 no .
H30 H77C 3.5413 no .
H32 H77B 3.5595 no .
H32 H80A 2.9737 no .
H32 H80B 3.5547 no .
H32 H80C 2.1455 no .
H32 H82C 3.5386 no .
H32 H82A 2.5672 no .
H34 H40 2.6589 no .
H34 H81A 2.1777 no .
H34 H81B 3.4593 no .
H34 H81C 2.4345 no .
H34 H82C 3.3172 no .
H38 H42 2.8302 no .
H38 H85A 2.2517 no .
H38 H85C 3.2825 no .
H38 H86A 2.2722 no .
H38 H86B 3.4312 no .
H38 H86C 3.5701 no .
H40 H84A 3.4677 no .
H40 H84B 2.3416 no .
H40 H84C 2.2618 no .
H42 H88A 2.7215 no .
H42 H89A 2.8395 no .
H42 H89B 2.0843 no .
H42 H89C 3.5058 no .
H44 H50 2.6566 no .
H44 H88B 3.1472 no .
H44 H90A 3.4249 no .
H44 H90B 2.0722 no .
H44 H90C 2.5098 no .
H48 H52 2.8413 no .
H48 H93A 3.5086 no .
H48 H93B 2.0777 no .
H48 H93C 2.9631 no .
H48 H94A 3.5882 no .
H48 H94B 2.6477 no .
H48 H97C 3.5417 no .
H50 H92A 2.4025 no .
H50 H92B 2.2460 no .
H50 H92C 3.4848 no .
H50 H94A 3.2511 no .
H52 H96A 2.2413 no .
H52 H96C 3.1110 no .
H52 H97A 3.4395 no .
H52 H97C 2.3479 no .
H54 H60 2.6538 no .
H54 H97A 3.5918 no .
H54 H98A 2.2951 no .
H54 H98B 3.4398 no .
H54 H98C 2.2491 no .
H58 H62 2.8644 no .
H58 H10A 3.0818 no .
H58 H10G 3.5468 no .
H58 H10H 2.6063 no .
H58 H10I 2.2140 no .
H58 H30G 2.4298 no .
H58 H30H 3.4167 no .
H58 H30I 2.0971 no .
H60 H10A 3.4533 no .
H60 H10B 2.5630 no .
H60 H10D 3.5195 no .
H60 H10E 2.1083 no .
H60 H10F 3.0491 no .
H60 H30B 2.4691 no .
H60 H30D 3.5851 no .
H60 H30E 2.1662 no .
H60 H30F 2.9466 no .
H62 H10H 3.4587 no .
H62 H10K 2.4374 no .
H62 H10L 3.4062 no .
H62 H10M 3.1319 no .
H62 H10N 2.1813 no .
H62 H10O 3.5696 no .
H64 H70 2.6355 no .
H64 H10L 3.5144 no .
H64 H10P 2.1516 no .
H64 H10Q 2.4063 no .
H64 H10R 3.4402 no .
H68 H10S 3.5824 no .
H68 H10T 2.1887 no .
H68 H10U 3.1735 no .
H68 H11A 3.4655 no .
H68 H11B 2.3999 no .
H70 H10V 2.1632 no .
H70 H10W 3.4355 no .
H70 H10$ 2.3818 no .
H70 H11A 3.5239 no .
H72A H73A 3.5160 no .
H72A H74B 2.9790 no .
H72A H74C 2.5785 no .
H72B H73A 3.0180 no .
H72B H73B 2.5998 no .
H72B H74A 3.4449 no .
H72B H74B 2.3323 no .
H72B H74C 2.8369 no .
H72B H30G 3.2007 no 2_666
H72B H30H 3.1475 no 2_666
H72C H73A 2.4334 no .
H72C H73B 2.9061 no .
H72C H73C 3.5115 no .
H72C H74B 3.4557 no .
H72C H74C 3.5824 no .
H72C H10I 3.1363 no 2_666
H72C H30G 2.6656 no 2_666
H72C H30H 3.1754 no 2_666
H72C H30I 3.3085 no 2_666
H73A H74A 3.5530 no .
H73A H74B 3.5379 no .
H73A H10U 3.1686 no 2_666
H73B H74A 2.8355 no .
H73B H74B 2.4568 no .
H73B H74C 3.5150 no .
H73C H74A 2.5187 no .
H73C H74B 3.0350 no .
H73C H74C 3.5711 no .
H73C H10T 3.3729 no 2_666
H73C H10U 2.4224 no 2_666
H76A H77A 3.5911 no .
H76A H77C 3.5407 no .
H76A H78A 2.5487 no .
H76A H78B 3.5714 no .
H76A H78C 2.8983 no .
H76B H77A 2.5554 no .
H76B H77B 3.5776 no .
H76B H77C 2.9228 no .
H76B H78A 2.9548 no .
H76B H78B 3.4893 no .
H76B H78C 2.3973 no .
H76C H77A 3.0070 no .
H76C H77B 3.5424 no .
H76C H77C 2.4806 no .
H76C H78A 3.5925 no .
H76C H78C 3.5001 no .
H77A H78A 3.5146 no .
H77A H78B 2.7977 no .
H77A H78C 2.4670 no .
H77B H78A 3.5665 no .
H77B H78B 2.5080 no .
H77B H78C 3.0647 no .
H77B H80A 2.8931 no .
H77C H78B 3.5444 no .
H77C H78C 3.5495 no .
H77C H80A 2.4677 no .
H77C H81C 3.4760 no .
H78B H88A 3.0597 no .
H78B H89B 3.0383 no .
H78C H88A 3.2141 no .
H78C H88C 3.0676 no .
H78C H89B 3.5048 no .
H78C H89C 3.5164 no .
H80A H81A 3.5906 no .
H80A H81B 2.9339 no .
H80A H81C 2.5717 no .
H80A H82B 3.5735 no .
H80A H82A 3.5304 no .
H80B H81A 3.4692 no .
H80B H81B 2.3650 no .
H80B H81C 2.9105 no .
H80B H82B 2.5379 no .
H80B H82C 3.5775 no .
H80B H10S 3.2957 no 2_666
H80B H10T 3.5760 no 2_666
H80B H82A 2.9790 no .
H80C H81B 3.4763 no .
H80C H81C 3.5923 no .
H80C H82B 2.9115 no .
H80C H82C 3.5211 no .
H80C H10S 3.5710 no 2_666
H80C H10T 3.1427 no 2_666
H80C H82A 2.4509 no .
H81A H82B 2.8574 no .
H81A H82C 2.5016 no .
H81A H82A 3.5472 no .
H81B H82B 2.4904 no .
H81B H82C 3.0298 no .
H81B H82A 3.5583 no .
H81C H82B 3.5402 no .
H81C H82C 3.5642 no .
H82B H11B 3.4690 no 2_666
H82B H11C 2.9114 no 2_666
H84A H85A 3.4583 no .
H84A H85B 2.3683 no .
H84A H85C 2.8316 no .
H84A H86A 3.5677 no .
H84A H86B 2.9048 no .
H84A H86C 2.5482 no .
H84B H85B 3.4755 no .
H84B H85C 3.5391 no .
H84B H86A 3.4928 no .
H84B H86B 2.4093 no .
H84B H86C 2.9586 no .
H84C H85A 3.5480 no .
H84C H85B 2.9548 no .
H84C H85C 2.5014 no .
H84C H86B 3.4983 no .
H84C H86C 3.5828 no .
H85A H86A 2.5654 no .
H85A H86B 3.5718 no .
H85A H86C 2.8337 no .
H85A H89A 3.2135 no .
H85B H86A 3.0124 no .
H85B H86B 3.4842 no .
H85B H86C 2.3820 no .
H85C H86A 3.5990 no .
H85C H86C 3.4752 no .
H85C H89A 2.4571 no .
H85C H90C 3.3282 no .
H86A H96A 3.0443 no .
H86C H96A 3.1973 no .
H86C H96B 3.0074 no .
H88A H89A 3.5237 no .
H88A H89B 2.4551 no .
H88A H89C 2.9808 no .
H88A H90A 3.5285 no .
H88A H90B 3.5053 no .
H88B H89B 3.5164 no .
H88B H89C 3.5476 no .
H88B H90A 2.9442 no .
H88B H90B 2.4375 no .
H88B H90C 3.5111 no .
H88C H89A 3.5340 no .
H88C H89B 2.8725 no .
H88C H89C 2.4914 no .
H88C H90A 2.4655 no .
H88C H90B 2.8741 no .
H88C H90C 3.5202 no .
H89A H90A 2.9403 no .
H89A H90B 3.5771 no .
H89A H90C 2.5502 no .
H89B H90A 3.4805 no .
H89B H90C 3.5709 no .
H89C H90A 2.3868 no .
H89C H90B 3.4801 no .
H89C H90C 2.9055 no .
H92A H93A 3.0032 no .
H92A H93B 3.5752 no .
H92A H93C 2.5203 no .
H92A H94A 3.5617 no .
H92A H94C 3.5612 no .
H92A H97A 3.0562 no .
H92B H93A 3.4487 no .
H92B H93C 3.5292 no .
H92B H94A 2.5258 no .
H92B H94B 3.5492 no .
H92B H94C 2.8066 no .
H92C H93A 2.3378 no .
H92C H93B 3.4429 no .
H92C H93C 2.7609 no .
H92C H94A 3.1504 no .
H92C H94C 2.5772 no .
H93A H94A 3.5445 no .
H93A H94B 2.8983 no .
H93A H94C 2.5008 no .
H93A H10J 3.5456 no .
H93A H10N 3.5860 no .
H93A H10O 3.2899 no .
H93B H94A 3.5229 no .
H93B H94B 2.4523 no .
H93B H94C 2.9624 no .
H93B H10K 3.3526 no .
H93B H10N 3.1938 no .
H93C H94B 3.5123 no .
H93C H94C 3.5462 no .
H93C H97A 2.4125 no .
H93C H97C 3.0424 no .
H94B H10J 3.4665 no .
H94B H10K 3.0874 no .
H94C H10J 3.2799 no .
H96A H97A 3.5537 no .
H96A H97B 2.8469 no .
H96A H97C 2.5108 no .
H96A H98A 3.5756 no .
H96A H98B 3.4854 no .
H96B H97A 3.5983 no .
H96B H97B 2.5462 no .
H96B H97C 3.0880 no .
H96B H98A 2.8734 no .
H96B H98B 2.3945 no .
H96B H98C 3.4934 no .
H96C H97B 3.5701 no .
H96C H97C 3.5739 no .
H96C H98A 2.5703 no .
H96C H98B 2.9921 no .
H97A H98A 3.5368 no .
H97A H98B 2.9305 no .
H97A H98C 2.4627 no .
H97B H98A 3.5719 no .
H97B H98B 2.5197 no .
H97B H98C 2.9558 no .
H97C H98B 3.5579 no .
H97C H98C 3.5275 no .
H10A H10D 3.5056 no .
H10A H10E 3.4914 no .
H10A H10G 3.1697 no .
H10A H10H 3.5795 no .
H10A H10I 2.6003 no .
H10B H10D 2.7443 no .
H10B H10E 2.3586 no .
H10B H10F 3.4186 no .
H10B H10G 3.5282 no .
H10B H10I 3.5537 no .
H10C H10D 2.4300 no .
H10C H10E 2.9668 no .
H10C H10F 3.4845 no .
H10C H10G 2.5083 no .
H10C H10H 3.5011 no .
H10C H10I 2.7798 no .
H10D H10G 2.3434 no .
H10D H10H 3.0350 no .
H10D H10I 3.4791 no .
H10E H10G 3.4092 no .
H10E H10H 3.5259 no .
H10F H10G 2.6787 no .
H10F H10H 2.4715 no .
H10F H10I 3.5092 no .
H10F H10M 2.3249 no .
H10F H10N 3.5016 no .
H10F H10O 3.5332 no .
H10H H10M 2.5926 no .
H10H H10N 3.3907 no .
H30A H30D 3.4174 no .
H30A H30E 3.3696 no .
H30A H30G 2.3660 no .
H30A H30H 2.9353 no .
H30A H30I 3.4910 no .
H30B H30D 2.9726 no .
H30B H30E 2.3057 no .
H30B H30F 3.4519 no .
H30B H30G 3.4462 no .
H30B H30H 3.5895 no .
H30C H30D 2.2905 no .
H30C H30E 2.5492 no .
H30C H30F 3.3833 no .
H30C H30G 2.9424 no .
H30C H30H 2.6117 no .
H30D H30G 3.4304 no .
H30D H30H 2.3196 no .
H30D H30I 3.0349 no .
H30E H30H 3.4144 no .
H30F H30H 2.9270 no .
H30F H30I 2.7752 no .
H30F H10M 2.6640 no .
H10J H10M 3.5641 no .
H10J H10N 2.9690 no .
H10J H10O 2.5189 no .
H10J H10P 2.9205 no .
H10J H10Q 3.4936 no .
H10J H10R 2.4062 no .
H10K H10M 3.5436 no .
H10K H10N 2.4883 no .
H10K H10O 2.9385 no .
H10K H10P 3.5663 no .
H10K H10R 3.4997 no .
H10L H10N 3.5522 no .
H10L H10O 3.5667 no .
H10L H10P 2.5222 no .
H10L H10Q 3.5605 no .
H10L H10R 2.9195 no .
H10M H10P 3.5637 no .
H10M H10Q 2.5029 no .
H10M H10R 3.0025 no .
H10N H10Q 3.5528 no .
H10N H10R 3.5591 no .
H10O H10P 3.5485 no .
H10O H10Q 2.8947 no .
H10O H10R 2.4953 no .
H10S H10V 3.5103 no .
H10S H10W 2.4550 no .
H10S H10$ 2.8714 no .
H10S H11A 3.5267 no .
H10S H11B 2.9871 no .
H10S H11C 2.4665 no .
H10T H10W 3.5268 no .
H10T H10$ 3.5224 no .
H10T H11A 3.5553 no .
H10T H11B 2.5286 no .
H10T H11C 2.9084 no .
H10U H10V 3.5230 no .
H10U H10W 2.9584 no .
H10U H10$ 2.4624 no .
H10U H11B 3.5715 no .
H10U H11C 3.5290 no .
H10V H11A 2.4614 no .
H10V H11B 3.5317 no .
H10V H11C 2.9629 no .
H10W H11A 2.8619 no .
H10W H11B 3.5152 no .
H10W H11C 2.4507 no .
H10$ H11A 3.5206 no .
H10$ H11C 3.5248 no .
H11B H82A 2.9007 no 2_666
H11C H82A 3.1225 no 2_666
H1 H2 2.70(5) no .
H1 H5 2.51(4) no 2_666
H2 H3 2.53(5) no .
H3 H4 2.50(5) no .
H4 H5 2.63(5) no .
O1 H1 2.0160 no .
O1 H2 1.9704 no .
O1 H3 3.2903 no .
O2 H2 3.3144 no .
O2 H3 1.9242 no .
O2 H4 1.7881 no .
O2 H5 3.3280 no .
O3 H4 3.2451 no .
O3 H5 1.8200 no .
O5 H1 3.3962 no .
C24 H72A 3.5984 no 2_656
C24 H74C 3.2498 no 2_656
C34 H81A 2.9883 no 2_555
C34 H82C 3.5672 no 2_555
C34 H90A 2.9519 no 2_655
C34 H90B 3.5723 no 2_655
C35 H81A 3.4361 no 2_555
C35 H90A 3.0895 no 2_655
C40 H81A 3.5336 no 2_555
C40 H81B 3.4623 no 2_555
C40 H82B 3.5109 no 2_555
C40 H90A 2.9820 no 2_655
C53 H98A 3.3003 no 2_665
C54 H96C 3.1802 no 2_665
C54 H98A 2.9679 no 2_665
C55 H98A 3.3674 no 2_665
C60 H96B 3.2704 no 2_665
C60 H96C 3.5366 no 2_665
C64 H74A 3.5337 no 1_665
C70 H73B 3.0943 no 1_665
C73 H70 3.2994 no 1_445
C73 H10$ 3.4142 no 1_445
C74 H64 3.2586 no 1_445
C74 H70 3.5397 no 1_445
C76 H10C 3.1826 no 1_545
C76 H30C 2.9940 no 1_545
C76 H10W 3.5731 no 2_766
C77 H90C 3.3826 no 2_655
C78 H10V 3.2785 no 2_766
C78 H11A 3.4294 no 2_766
C81 H34 3.4927 no 2_555
C81 H40 3.5541 no 2_555
C82 H34 3.5205 no 2_555
C82 H40 3.2547 no 2_555
C82 H88B 3.3826 no 1_455
C82 H88C 3.4187 no 1_455
C84 H76B 3.5150 no 2_655
C84 H78C 3.4289 no 2_655
C84 H82B 3.3558 no 2_555
C84 H10D 3.5987 no 2_665
C84 H30D 3.5313 no 2_665
C84 H11C 3.5579 no 1_444
C85 H76B 3.4357 no 2_655
C85 H77A 3.4279 no 2_655
C86 H10E 3.2888 no 2_665
C86 H30E 3.2209 no 2_665
C88 H82C 3.5935 no 1_655
C88 H11A 3.4257 no 2_766
C88 H11C 3.5574 no 2_766
C89 H89C 3.3290 no 2_655
C90 H34 3.0220 no 2_655
C90 H40 3.4897 no 2_655
C90 H81C 3.4336 no 2_655
C90 H82C 3.4007 no 1_655
C96 H54 3.4078 no 2_665
C96 H60 3.3026 no 2_665
C96 H30B 3.1780 no 2_665
C100 H76B 3.4630 no 1_565
C100 H86C 3.5286 no 2_665
C101 H86C 3.3531 no 2_665
C102 H10$ 3.4890 no 2_776
C106 H74A 3.4375 no 1_665
C108 H10G 3.4860 no 2_776
C109 H73B 3.3298 no 1_665
C109 H76A 3.3528 no 2_766
C109 H78A 3.1440 no 2_766
C109 H10G 3.1528 no 2_776
C109 H30H 3.0764 no 2_776
C110 H78A 3.5225 no 2_766
C110 H88C 3.4733 no 2_766
C111 H1 3.0871 no .
C111 H2 3.0138 no .
C111 H3 3.5047 no .
C112 H2 3.5222 no .
C112 H3 2.9388 no .
C112 H4 2.8404 no .
C112 H5 3.4942 no .
C113 H4 3.4315 no .
C113 H5 2.8888 no .
C300 H76B 3.2769 no 1_565
C300 H85B 3.5038 no 2_665
C300 H86C 3.2907 no 2_665
C300 H96B 3.1629 no 2_665
C301 H84A 3.4644 no 2_665
C301 H86C 3.2717 no 2_665
C302 H10$ 3.5234 no 2_776
H24 H72A 2.9259 no 2_656
H24 H74C 3.1865 no 2_656
H30 H72A 3.3674 no 2_656
H30 H72B 3.1532 no 2_656
H34 C81 3.4927 no 2_555
H34 C82 3.5205 no 2_555
H34 C90 3.0220 no 2_655
H34 H81A 2.6274 no 2_555
H34 H82C 2.7276 no 2_555
H34 H90A 2.5112 no 2_655
H34 H90B 2.8517 no 2_655
H34 H90C 3.2456 no 2_655
H40 C81 3.5541 no 2_555
H40 C82 3.2547 no 2_555
H40 C90 3.4897 no 2_655
H40 H81A 3.2377 no 2_555
H40 H81B 3.1086 no 2_555
H40 H82B 2.6455 no 2_555
H40 H82C 3.0338 no 2_555
H40 H88C 3.2548 no 2_655
H40 H90A 2.5619 no 2_655
H54 C96 3.4078 no 2_665
H54 H96B 3.5562 no 2_665
H54 H96C 2.5532 no 2_665
H54 H98A 3.0367 no 2_665
H60 C96 3.3026 no 2_665
H60 H86C 3.4741 no 2_665
H60 H96B 2.7457 no 2_665
H60 H96C 2.9777 no 2_665
H64 C74 3.2586 no 1_665
H64 H73B 3.5698 no 1_665
H64 H73C 3.5112 no 1_665
H64 H74A 2.6333 no 1_665
H64 H74B 3.0196 no 1_665
H70 C73 3.2994 no 1_665
H70 C74 3.5397 no 1_665
H70 H73B 2.4285 no 1_665
H70 H73C 3.4819 no 1_665
H70 H74A 3.5818 no 1_665
H70 H74B 2.8237 no 1_665
H72A C24 3.5984 no 2_656
H72A H24 2.9259 no 2_656
H72A H30 3.3674 no 2_656
H72A H74C 3.1302 no 2_656
H72B H30 3.1532 no 2_656
H72B H76A 3.0239 no 2_656
H72B H10V 3.4318 no 1_445
H72B H10$ 3.2204 no 1_445
H73A H10$ 3.5719 no 1_445
H73B C70 3.0943 no 1_445
H73B C109 3.3298 no 1_445
H73B H64 3.5698 no 1_445
H73B H70 2.4285 no 1_445
H73B H10V 3.3320 no 1_445
H73B H10$ 2.5380 no 1_445
H73C H64 3.5112 no 1_445
H73C H70 3.4819 no 1_445
H74A C64 3.5337 no 1_445
H74A C106 3.4375 no 1_445
H74A H64 2.6333 no 1_445
H74A H70 3.5818 no 1_445
H74A H10P 3.0174 no 1_445
H74A H10Q 2.9624 no 1_445
H74B H64 3.0196 no 1_445
H74B H70 2.8237 no 1_445
H74B H10V 3.5035 no 1_445
H74C C24 3.2498 no 2_656
H74C H24 3.1865 no 2_656
H74C H72A 3.1302 no 2_656
H74C H74C 3.0733 no 2_656
H76A C109 3.3528 no 2_766
H76A H72B 3.0239 no 2_656
H76A H10C 2.9069 no 1_545
H76A H30A 3.5803 no 1_545
H76A H30C 3.0132 no 1_545
H76A H30H 3.2542 no 1_545
H76A H10V 2.9902 no 2_766
H76A H10W 2.9606 no 2_766
H76B C84 3.5150 no 2_655
H76B C85 3.4357 no 2_655
H76B C100 3.4630 no 1_545
H76B C300 3.2769 no 1_545
H76B H84A 2.7720 no 2_655
H76B H84C 3.5040 no 2_655
H76B H85B 2.7424 no 2_655
H76B H85C 3.3388 no 2_655
H76B H10B 3.5340 no 1_545
H76B H10C 2.7415 no 1_545
H76B H30A 3.3675 no 1_545
H76B H30C 2.4203 no 1_545
H76B H10W 3.3605 no 2_766
H76C H10C 3.4199 no 1_545
H76C H30A 3.2968 no 1_545
H76C H30C 3.0850 no 1_545
H77A C85 3.4279 no 2_655
H77A H85B 3.2886 no 2_655
H77A H85C 2.7094 no 2_655
H77A H90C 2.8919 no 2_655
H77B H90C 3.3709 no 2_655
H77C H90C 3.3481 no 2_655
H78A C109 3.1440 no 2_766
H78A C110 3.5225 no 2_766
H78A H10V 2.4202 no 2_766
H78A H10W 3.0767 no 2_766
H78A H11A 2.8437 no 2_766
H78A H11C 3.5256 no 2_766
H78C C84 3.4289 no 2_655
H78C H84A 3.1471 no 2_655
H78C H84C 2.8242 no 2_655
H78C H10V 3.4253 no 2_766
H78C H10W 3.3867 no 2_766
H78C H11A 3.2650 no 2_766
H78C H11C 3.3623 no 2_766
H80B H84B 3.5906 no 2_555
H81A C34 2.9883 no 2_555
H81A C35 3.4361 no 2_555
H81A C40 3.5336 no 2_555
H81A H34 2.6274 no 2_555
H81A H40 3.2377 no 2_555
H81A H81A 3.1551 no 2_555
H81A H82C 3.2395 no 2_555
H81A H90B 3.4874 no 2_655
H81B C40 3.4623 no 2_555
H81B H40 3.1086 no 2_555
H81B H84B 3.2088 no 2_555
H81C C90 3.4336 no 2_655
H81C H90B 2.9446 no 2_655
H81C H90C 3.2299 no 2_655
H82B C40 3.5109 no 2_555
H82B C84 3.3558 no 2_555
H82B H40 2.6455 no 2_555
H82B H84B 2.6612 no 2_555
H82B H84C 3.1908 no 2_555
H82B H88B 3.4256 no 1_455
H82B H88C 3.0335 no 1_455
H82C C34 3.5672 no 2_555
H82C C88 3.5935 no 1_455
H82C C90 3.4007 no 1_455
H82C H34 2.7276 no 2_555
H82C H40 3.0338 no 2_555
H82C H81A 3.2395 no 2_555
H82C H88B 3.1202 no 1_455
H82C H88C 3.2706 no 1_455
H82C H90A 3.1078 no 1_455
H82C H90B 2.8515 no 1_455
H84A C301 3.4644 no 2_665
H84A H76B 2.7720 no 2_655
H84A H78C 3.1471 no 2_655
H84A H10B 3.3817 no 2_665
H84A H10C 3.0031 no 2_665
H84A H10D 2.9972 no 2_665
H84A H30C 2.8044 no 2_665
H84A H30D 2.7784 no 2_665
H84A H30E 3.3142 no 2_665
H84A H10W 3.2778 no 1_444
H84A H11C 3.4448 no 1_444
H84B H80B 3.5906 no 2_555
H84B H81B 3.2088 no 2_555
H84B H82B 2.6612 no 2_555
H84B H10D 3.3497 no 2_665
H84B H30D 3.4652 no 2_665
H84B H11C 3.3265 no 1_444
H84C H76B 3.5040 no 2_655
H84C H78C 2.8242 no 2_655
H84C H82B 3.1908 no 2_555
H84C H88C 2.7821 no 2_655
H84C H89C 3.3471 no 2_655
H84C H11C 3.3169 no 1_444
H85B C300 3.5038 no 2_665
H85B H76B 2.7424 no 2_655
H85B H77A 3.2886 no 2_655
H85B H10B 3.3470 no 2_665
H85B H30B 3.2745 no 2_665
H85B H30C 2.8908 no 2_665
H85C H76B 3.3388 no 2_655
H85C H77A 2.7094 no 2_655
H86B H10D 3.5207 no 2_665
H86B H10E 3.0604 no 2_665
H86B H30E 3.1255 no 2_665
H86C C100 3.5286 no 2_665
H86C C101 3.3531 no 2_665
H86C C300 3.2907 no 2_665
H86C C301 3.2717 no 2_665
H86C H60 3.4741 no 2_665
H86C H10B 2.7420 no 2_665
H86C H10C 3.5880 no 2_665
H86C H10D 3.2748 no 2_665
H86C H10E 2.6478 no 2_665
H86C H30B 2.7410 no 2_665
H86C H30C 3.0336 no 2_665
H86C H30D 3.2880 no 2_665
H86C H30E 2.4874 no 2_665
H88A H11A 3.0480 no 2_766
H88A H11C 3.5722 no 2_766
H88B C82 3.3826 no 1_655
H88B H82B 3.4256 no 1_655
H88B H82C 3.1202 no 1_655
H88B H11A 3.4335 no 2_766
H88B H11B 3.4820 no 2_766
H88B H11C 3.5465 no 2_766
H88B H82A 3.0531 no 1_655
H88C C82 3.4187 no 1_655
H88C C110 3.4733 no 2_766
H88C H40 3.2548 no 2_655
H88C H82B 3.0335 no 1_655
H88C H82C 3.2706 no 1_655
H88C H84C 2.7821 no 2_655
H88C H11A 3.2393 no 2_766
H88C H11C 3.0094 no 2_766
H88C H82A 3.3949 no 1_655
H89A H89C 2.9080 no 2_655
H89C C89 3.3290 no 2_655
H89C H84C 3.3471 no 2_655
H89C H89A 2.9080 no 2_655
H89C H89C 2.8856 no 2_655
H90A C34 2.9519 no 2_655
H90A C35 3.0895 no 2_655
H90A C40 2.9820 no 2_655
H90A H34 2.5112 no 2_655
H90A H40 2.5619 no 2_655
H90A H82C 3.1078 no 1_655
H90B C34 3.5723 no 2_655
H90B H34 2.8517 no 2_655
H90B H81A 3.4874 no 2_655
H90B H81C 2.9446 no 2_655
H90B H82C 2.8515 no 1_655
H90C C77 3.3826 no 2_655
H90C H34 3.2456 no 2_655
H90C H77A 2.8919 no 2_655
H90C H77B 3.3709 no 2_655
H90C H77C 3.3481 no 2_655
H90C H81C 3.2299 no 2_655
H96A H30B 3.5768 no 2_665
H96B C60 3.2704 no 2_665
H96B C300 3.1629 no 2_665
H96B H54 3.5562 no 2_665
H96B H60 2.7457 no 2_665
H96B H10B 2.8584 no 2_665
H96B H30A 3.4562 no 2_665
H96B H30B 2.2234 no 2_665
H96C C54 3.1802 no 2_665
H96C C60 3.5366 no 2_665
H96C H54 2.5532 no 2_665
H96C H60 2.9777 no 2_665
H96C H98A 2.9599 no 2_665
H96C H30B 3.5768 no 2_665
H98A C53 3.3003 no 2_665
H98A C54 2.9679 no 2_665
H98A C55 3.3674 no 2_665
H98A H54 3.0367 no 2_665
H98A H96C 2.9599 no 2_665
H98A H98A 3.0541 no 2_665
H98B H30B 3.3460 no 2_665
H10B H76B 3.5340 no 1_565
H10B H84A 3.3817 no 2_665
H10B H85B 3.3470 no 2_665
H10B H86C 2.7420 no 2_665
H10B H96B 2.8584 no 2_665
H10C C76 3.1826 no 1_565
H10C H76A 2.9069 no 1_565
H10C H76B 2.7415 no 1_565
H10C H76C 3.4199 no 1_565
H10C H84A 3.0031 no 2_665
H10C H86C 3.5880 no 2_665
H10C H10W 2.9182 no 2_776
H10D C84 3.5987 no 2_665
H10D H84A 2.9972 no 2_665
H10D H84B 3.3497 no 2_665
H10D H86B 3.5207 no 2_665
H10D H86C 3.2748 no 2_665
H10D H10S 2.9934 no 2_776
H10D H10W 3.2685 no 2_776
H10E C86 3.2888 no 2_665
H10E H86B 3.0604 no 2_665
H10E H86C 2.6478 no 2_665
H10G C108 3.4860 no 2_776
H10G C109 3.1528 no 2_776
H10G H10S 3.1264 no 2_776
H10G H10U 3.0916 no 2_776
H10G H10W 2.8187 no 2_776
H10G H10$ 2.6516 no 2_776
H10I H10$ 3.5259 no 2_776
H30A H76A 3.5803 no 1_565
H30A H76B 3.3675 no 1_565
H30A H76C 3.2968 no 1_565
H30A H96B 3.4562 no 2_665
H30B C96 3.1780 no 2_665
H30B H85B 3.2745 no 2_665
H30B H86C 2.7410 no 2_665
H30B H96A 3.5768 no 2_665
H30B H96B 2.2234 no 2_665
H30B H96C 3.5768 no 2_665
H30B H98B 3.3460 no 2_665
H30C C76 2.9940 no 1_565
H30C H76A 3.0132 no 1_565
H30C H76B 2.4203 no 1_565
H30C H76C 3.0850 no 1_565
H30C H84A 2.8044 no 2_665
H30C H85B 2.8908 no 2_665
H30C H86C 3.0336 no 2_665
H30C H10W 3.5935 no 2_776
H30D C84 3.5313 no 2_665
H30D H84A 2.7784 no 2_665
H30D H84B 3.4652 no 2_665
H30D H86C 3.2880 no 2_665
H30D H10S 3.1224 no 2_776
H30D H10W 2.8338 no 2_776
H30E C86 3.2209 no 2_665
H30E H84A 3.3142 no 2_665
H30E H86B 3.1255 no 2_665
H30E H86C 2.4874 no 2_665
H30H C109 3.0764 no 2_776
H30H H76A 3.2542 no 1_565
H30H H10V 3.5718 no 2_776
H30H H10W 2.6684 no 2_776
H30H H10$ 2.6400 no 2_776
H10P H74A 3.0174 no 1_665
H10Q H74A 2.9624 no 1_665
H10S H10D 2.9934 no 2_776
H10S H10G 3.1264 no 2_776
H10S H30D 3.1224 no 2_776
H10U H10G 3.0916 no 2_776
H10V C78 3.2785 no 2_766
H10V H72B 3.4318 no 1_665
H10V H73B 3.3320 no 1_665
H10V H74B 3.5035 no 1_665
H10V H76A 2.9902 no 2_766
H10V H78A 2.4202 no 2_766
H10V H78C 3.4253 no 2_766
H10V H30H 3.5718 no 2_776
H10W C76 3.5731 no 2_766
H10W H76A 2.9606 no 2_766
H10W H76B 3.3605 no 2_766
H10W H78A 3.0767 no 2_766
H10W H78C 3.3867 no 2_766
H10W H84A 3.2778 no 1_666
H10W H10C 2.9182 no 2_776
H10W H10D 3.2685 no 2_776
H10W H10G 2.8187 no 2_776
H10W H30C 3.5935 no 2_776
H10W H30D 2.8338 no 2_776
H10W H30H 2.6684 no 2_776
H10$ C73 3.4142 no 1_665
H10$ C102 3.4890 no 2_776
H10$ C302 3.5234 no 2_776
H10$ H72B 3.2204 no 1_665
H10$ H73A 3.5719 no 1_665
H10$ H73B 2.5380 no 1_665
H10$ H10G 2.6516 no 2_776
H10$ H10I 3.5259 no 2_776
H10$ H30H 2.6400 no 2_776
H11A C78 3.4294 no 2_766
H11A C88 3.4257 no 2_766
H11A H78A 2.8437 no 2_766
H11A H78C 3.2650 no 2_766
H11A H88A 3.0480 no 2_766
H11A H88B 3.4335 no 2_766
H11A H88C 3.2393 no 2_766
H11B H88B 3.4820 no 2_766
H11C C84 3.5579 no 1_666
H11C C88 3.5574 no 2_766
H11C H78A 3.5256 no 2_766
H11C H78C 3.3623 no 2_766
H11C H84A 3.4448 no 1_666
H11C H84B 3.3265 no 1_666
H11C H84C 3.3169 no 1_666
H11C H88A 3.5722 no 2_766
H11C H88B 3.5465 no 2_766
H11C H88C 3.0094 no 2_766
H1 O1 2.0160 no .
H1 O5 3.3962 no .
H1 C111 3.0871 no .
H2 O1 1.9704 no .
H2 O2 3.3144 no .
H2 C111 3.0138 no .
H2 C112 3.5222 no .
H3 O1 3.2903 no .
H3 O2 1.9242 no .
H3 C111 3.5047 no .
H3 C112 2.9388 no .
H4 O2 1.7881 no .
H4 O3 3.2451 no .
H4 C112 2.8404 no .
H4 C113 3.4315 no .
H5 O2 3.3280 no .
H5 O3 1.8200 no .
H5 C112 3.4942 no .
H5 C113 2.8888 no .
H82A H88B 3.0531 no 1_455
H82A H88C 3.3949 no 1_455
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 O1 . 2.756(6) 0.82(4) 2.016 149.8 no
N1 H1 O3 2_666 2.740(4) 0.82(4) 2.003 149.3 no
N2 H2 O1 . 2.756(5) 0.92(4) 1.970 143.0 no
N2 H2 O4 2_666 2.741(5) 0.92(4) 1.909 150.3 no
N3 H3 O2 . 2.772(6) 0.95(3) 1.924 147.5 no
N3 H3 O4 2_666 2.753(7) 0.95(3) 1.886 150.7 no
N4 H4 O2 . 2.750(7) 1.02(3) 1.788 157.7 no
N4 H4 O5 2_666 2.742(7) 1.02(3) 1.808 151.9 no
N5 H5 O3 . 2.777(7) 1.02(4) 1.820 154.9 no
N5 H5 O5 2_666 2.779(6) 1.02(4) 1.918 140.2 no
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 N1 C4 C3 -3.0(3) no . . .
C1 N1 C4 C5 175.9(3) no . . .
C4 N1 C1 C2 3.1(3) no . . .
C4 N1 C1 C20 -175.1(3) no . . 2_666
C5 N2 C8 C7 3.1(4) no . . .
C5 N2 C8 C9 -175.6(3) no . . .
C8 N2 C5 C4 175.2(3) no . . .
C8 N2 C5 C6 -3.3(4) no . . .
C9 N3 C12 C11 -3.2(4) no . . .
C9 N3 C12 C13 173.5(3) no . . .
C12 N3 C9 C8 -177.8(3) no . . .
C12 N3 C9 C10 2.6(4) no . . .
C13 N4 C16 C15 4.1(4) no . . .
C13 N4 C16 C17 -173.9(3) no . . .
C16 N4 C13 C12 175.7(3) no . . .
C16 N4 C13 C14 -3.6(3) no . . .
C17 N5 C20 C1 177.3(3) no . . 2_666
C17 N5 C20 C19 -2.3(4) no . . .
C20 N5 C17 C16 -177.8(3) no . . .
C20 N5 C17 C18 2.8(4) no . . .
N1 C1 C2 C3 -2.0(3) no . . .
N1 C1 C2 C21 160.2(4) no . . .
N1 C1 C20 N5 -32.3(5) no . 2_666 2_666
N1 C1 C20 C19 148.1(3) no . 2_666 2_666
C2 C1 C20 N5 149.8(3) no . 2_666 2_666
C2 C1 C20 C19 -29.8(5) no . 2_666 2_666
C20 C1 C2 C3 176.3(3) no 2_666 . .
C20 C1 C2 C21 -21.5(6) no 2_666 . .
C1 C2 C3 C4 0.1(3) no . . .
C1 C2 C3 C27 167.8(2) no . . .
C1 C2 C21 C22 13.1(7) no . . .
C1 C2 C21 C26 -162.1(4) no . . .
C3 C2 C21 C22 175.1(3) no . . .
C3 C2 C21 C26 -0.2(3) no . . .
C21 C2 C3 C4 -168.2(2) no . . .
C21 C2 C3 C27 -0.5(3) no . . .
C2 C3 C4 N1 1.7(3) no . . .
C2 C3 C4 C5 -177.2(3) no . . .
C2 C3 C27 C26 1.0(3) no . . .
C2 C3 C27 C28 -174.3(3) no . . .
C4 C3 C27 C26 162.5(4) no . . .
C4 C3 C27 C28 -12.8(6) no . . .
C27 C3 C4 N1 -159.8(4) no . . .
C27 C3 C4 C5 21.3(6) no . . .
N1 C4 C5 N2 31.8(5) no . . .
N1 C4 C5 C6 -149.9(3) no . . .
C3 C4 C5 N2 -149.5(3) no . . .
C3 C4 C5 C6 28.8(5) no . . .
N2 C5 C6 C7 2.2(4) no . . .
N2 C5 C6 C31 -162.8(4) no . . .
C4 C5 C6 C7 -176.3(3) no . . .
C4 C5 C6 C31 18.6(7) no . . .
C5 C6 C7 C8 -0.4(4) no . . .
C5 C6 C7 C37 -169.2(3) no . . .
C5 C6 C31 C32 -7.4(7) no . . .
C5 C6 C31 C36 165.6(4) no . . .
C7 C6 C31 C32 -172.3(3) no . . .
C7 C6 C31 C36 0.7(4) no . . .
C31 C6 C7 C8 169.5(3) no . . .
C31 C6 C7 C37 0.8(4) no . . .
C6 C7 C8 N2 -1.6(4) no . . .
C6 C7 C8 C9 177.1(3) no . . .
C6 C7 C37 C36 -1.9(4) no . . .
C6 C7 C37 C38 173.2(4) no . . .
C8 C7 C37 C36 -164.6(4) no . . .
C8 C7 C37 C38 10.5(8) no . . .
C37 C7 C8 N2 161.2(4) no . . .
C37 C7 C8 C9 -20.2(7) no . . .
N2 C8 C9 N3 -32.5(5) no . . .
N2 C8 C9 C10 147.0(3) no . . .
C7 C8 C9 N3 149.1(3) no . . .
C7 C8 C9 C10 -31.4(6) no . . .
N3 C9 C10 C11 -0.9(4) no . . .
N3 C9 C10 C41 162.8(3) no . . .
C8 C9 C10 C11 179.5(3) no . . .
C8 C9 C10 C41 -16.7(6) no . . .
C9 C10 C11 C12 -1.0(4) no . . .
C9 C10 C11 C47 167.8(3) no . . .
C9 C10 C41 C42 10.9(7) no . . .
C9 C10 C41 C46 -164.1(4) no . . .
C11 C10 C41 C42 174.7(3) no . . .
C11 C10 C41 C46 -0.3(3) no . . .
C41 C10 C11 C12 -170.6(3) no . . .
C41 C10 C11 C47 -1.9(4) no . . .
C10 C11 C12 N3 2.5(4) no . . .
C10 C11 C12 C13 -174.2(3) no . . .
C10 C11 C47 C46 3.3(4) no . . .
C10 C11 C47 C48 -171.8(4) no . . .
C12 C11 C47 C46 165.7(5) no . . .
C12 C11 C47 C48 -9.5(8) no . . .
C47 C11 C12 N3 -160.1(5) no . . .
C47 C11 C12 C13 23.2(7) no . . .
N3 C12 C13 N4 32.0(5) no . . .
N3 C12 C13 C14 -148.8(3) no . . .
C11 C12 C13 N4 -151.9(3) no . . .
C11 C12 C13 C14 27.3(5) no . . .
N4 C13 C14 C15 1.7(4) no . . .
N4 C13 C14 C51 -163.1(4) no . . .
C12 C13 C14 C15 -177.6(3) no . . .
C12 C13 C14 C51 17.6(7) no . . .
C13 C14 C15 C16 0.8(4) no . . .
C13 C14 C15 C57 -170.6(3) no . . .
C13 C14 C51 C52 -10.9(8) no . . .
C13 C14 C51 C56 166.1(5) no . . .
C15 C14 C51 C52 -175.6(4) no . . .
C15 C14 C51 C56 1.4(4) no . . .
C51 C14 C15 C16 171.1(3) no . . .
C51 C14 C15 C57 -0.3(4) no . . .
C14 C15 C16 N4 -3.0(4) no . . .
C14 C15 C16 C17 175.0(3) no . . .
C14 C15 C57 C56 -0.9(4) no . . .
C14 C15 C57 C58 173.8(4) no . . .
C16 C15 C57 C56 -167.5(4) no . . .
C16 C15 C57 C58 7.2(7) no . . .
C57 C15 C16 N4 163.7(4) no . . .
C57 C15 C16 C17 -18.3(7) no . . .
N4 C16 C17 N5 -31.0(5) no . . .
N4 C16 C17 C18 148.4(3) no . . .
C15 C16 C17 N5 151.3(4) no . . .
C15 C16 C17 C18 -29.3(6) no . . .
N5 C17 C18 C19 -2.1(4) no . . .
N5 C17 C18 C61 160.2(4) no . . .
C16 C17 C18 C19 178.5(3) no . . .
C16 C17 C18 C61 -19.3(7) no . . .
C17 C18 C19 C20 0.7(4) no . . .
C17 C18 C19 C67 167.7(3) no . . .
C17 C18 C61 C62 10.2(8) no . . .
C17 C18 C61 C66 -162.3(5) no . . .
C19 C18 C61 C62 172.3(4) no . . .
C19 C18 C61 C66 -0.2(4) no . . .
C61 C18 C19 C20 -167.8(3) no . . .
C61 C18 C19 C67 -0.7(4) no . . .
C18 C19 C20 N5 1.0(4) no . . .
C18 C19 C20 C1 -178.7(3) no . . 2_666
C18 C19 C67 C66 1.4(4) no . . .
C18 C19 C67 C68 -171.0(4) no . . .
C20 C19 C67 C66 161.6(5) no . . .
C20 C19 C67 C68 -10.7(8) no . . .
C67 C19 C20 N5 -159.3(4) no . . .
C67 C19 C20 C1 21.0(7) no . . 2_666
C2 C21 C22 C23 -174.6(3) no . . .
C2 C21 C26 C25 175.9(3) no . . .
C2 C21 C26 C27 0.9(3) no . . .
C22 C21 C26 C25 -0.4(4) no . . .
C22 C21 C26 C27 -175.5(3) no . . .
C26 C21 C22 C23 0.1(5) no . . .
C21 C22 C23 C24 -0.3(5) no . . .
C21 C22 C23 C71 -179.8(3) no . . .
C22 C23 C24 C25 0.8(5) no . . .
C22 C23 C71 C72 -57.2(4) no . . .
C22 C23 C71 C73 63.7(4) no . . .
C22 C23 C71 C74 -175.7(3) no . . .
C24 C23 C71 C72 123.4(3) no . . .
C24 C23 C71 C73 -115.7(4) no . . .
C24 C23 C71 C74 4.8(5) no . . .
C71 C23 C24 C25 -179.8(3) no . . .
C23 C24 C25 C26 -1.0(5) no . . .
C23 C24 C25 C30 174.9(3) no . . .
C24 C25 C26 C21 0.8(4) no . . .
C24 C25 C26 C27 175.3(3) no . . .
C24 C25 C30 C29 -174.8(3) no . . .
C26 C25 C30 C29 1.1(4) no . . .
C30 C25 C26 C21 -175.7(3) no . . .
C30 C25 C26 C27 -1.1(4) no . . .
C21 C26 C27 C3 -1.1(3) no . . .
C21 C26 C27 C28 175.1(2) no . . .
C25 C26 C27 C3 -176.1(3) no . . .
C25 C26 C27 C28 0.1(4) no . . .
C3 C27 C28 C29 175.6(3) no . . .
C26 C27 C28 C29 0.8(4) no . . .
C27 C28 C29 C30 -0.7(4) no . . .
C27 C28 C29 C75 179.2(2) no . . .
C28 C29 C30 C25 -0.3(4) no . . .
C28 C29 C75 C76 171.3(3) no . . .
C28 C29 C75 C77 -65.9(4) no . . .
C28 C29 C75 C78 51.6(4) no . . .
C30 C29 C75 C76 -8.7(4) no . . .
C30 C29 C75 C77 114.1(4) no . . .
C30 C29 C75 C78 -128.4(3) no . . .
C75 C29 C30 C25 179.8(3) no . . .
C6 C31 C32 C33 175.6(3) no . . .
C6 C31 C36 C35 -175.8(3) no . . .
C6 C31 C36 C37 -2.0(4) no . . .
C32 C31 C36 C35 -1.4(5) no . . .
C32 C31 C36 C37 172.4(3) no . . .
C36 C31 C32 C33 3.5(5) no . . .
C31 C32 C33 C34 -2.3(5) no . . .
C31 C32 C33 C79 -178.7(3) no . . .
C32 C33 C34 C35 -1.1(5) no . . .
C32 C33 C79 C80 -46.4(4) no . . .
C32 C33 C79 C81 -167.4(3) no . . .
C32 C33 C79 C82 73.4(4) no . . .
C34 C33 C79 C80 137.3(3) no . . .
C34 C33 C79 C81 16.2(5) no . . .
C34 C33 C79 C82 -103.0(4) no . . .
C79 C33 C34 C35 175.1(3) no . . .
C33 C34 C35 C36 3.1(5) no . . .
C33 C34 C35 C40 -172.2(3) no . . .
C34 C35 C36 C31 -1.9(5) no . . .
C34 C35 C36 C37 -175.1(3) no . . .
C34 C35 C40 C39 173.7(3) no . . .
C36 C35 C40 C39 -1.7(5) no . . .
C40 C35 C36 C31 174.1(3) no . . .
C40 C35 C36 C37 0.8(5) no . . .
C31 C36 C37 C7 2.4(4) no . . .
C31 C36 C37 C38 -173.7(3) no . . .
C35 C36 C37 C7 176.2(3) no . . .
C35 C36 C37 C38 0.1(5) no . . .
C7 C37 C38 C39 -174.8(4) no . . .
C36 C37 C38 C39 -0.3(5) no . . .
C37 C38 C39 C40 -0.6(5) no . . .
C37 C38 C39 C83 177.2(3) no . . .
C38 C39 C40 C35 1.6(5) no . . .
C38 C39 C83 C84 178.4(3) no . . .
C38 C39 C83 C85 58.0(4) no . . .
C38 C39 C83 C86 -60.2(4) no . . .
C40 C39 C83 C84 -4.0(5) no . . .
C40 C39 C83 C85 -124.3(3) no . . .
C40 C39 C83 C86 117.4(3) no . . .
C83 C39 C40 C35 -176.0(3) no . . .
C10 C41 C42 C43 -177.2(3) no . . .
C10 C41 C46 C45 175.9(3) no . . .
C10 C41 C46 C47 2.5(4) no . . .
C42 C41 C46 C45 -0.1(5) no . . .
C42 C41 C46 C47 -173.5(3) no . . .
C46 C41 C42 C43 -2.7(5) no . . .
C41 C42 C43 C44 2.0(5) no . . .
C41 C42 C43 C87 178.7(3) no . . .
C42 C43 C44 C45 1.7(5) no . . .
C42 C43 C87 C88 -80.2(4) no . . .
C42 C43 C87 C89 39.4(4) no . . .
C42 C43 C87 C90 161.0(3) no . . .
C44 C43 C87 C88 96.6(4) no . . .
C44 C43 C87 C89 -143.9(3) no . . .
C44 C43 C87 C90 -22.2(4) no . . .
C87 C43 C44 C45 -175.0(3) no . . .
C43 C44 C45 C46 -4.3(5) no . . .
C43 C44 C45 C50 173.4(3) no . . .
C44 C45 C46 C41 3.6(5) no . . .
C44 C45 C46 C47 176.3(3) no . . .
C44 C45 C50 C49 -174.2(4) no . . .
C46 C45 C50 C49 3.4(6) no . . .
C50 C45 C46 C41 -174.4(3) no . . .
C50 C45 C46 C47 -1.7(5) no . . .
C41 C46 C47 C11 -3.6(4) no . . .
C41 C46 C47 C48 172.5(3) no . . .
C45 C46 C47 C11 -177.1(3) no . . .
C45 C46 C47 C48 -0.9(5) no . . .
C11 C47 C48 C49 176.5(4) no . . .
C46 C47 C48 C49 1.8(5) no . . .
C47 C48 C49 C50 -0.1(6) no . . .
C47 C48 C49 C91 -177.7(3) no . . .
C48 C49 C50 C45 -2.6(6) no . . .
C48 C49 C91 C92 -161.4(4) no . . .
C48 C49 C91 C93 -43.2(5) no . . .
C48 C49 C91 C94 76.7(5) no . . .
C50 C49 C91 C92 21.1(6) no . . .
C50 C49 C91 C93 139.3(4) no . . .
C50 C49 C91 C94 -100.8(5) no . . .
C91 C49 C50 C45 174.8(4) no . . .
C14 C51 C52 C53 178.0(4) no . . .
C14 C51 C56 C55 -178.6(3) no . . .
C14 C51 C56 C57 -2.1(4) no . . .
C52 C51 C56 C55 -0.9(5) no . . .
C52 C51 C56 C57 175.6(3) no . . .
C56 C51 C52 C53 1.3(5) no . . .
C51 C52 C53 C54 0.1(6) no . . .
C51 C52 C53 C95 -178.7(3) no . . .
C52 C53 C54 C55 -2.0(6) no . . .
C52 C53 C95 C96 54.9(5) no . . .
C52 C53 C95 C97 -63.9(5) no . . .
C52 C53 C95 C98 174.9(4) no . . .
C54 C53 C95 C96 -123.9(4) no . . .
C54 C53 C95 C97 117.3(5) no . . .
C54 C53 C95 C98 -3.9(6) no . . .
C95 C53 C54 C55 176.8(4) no . . .
C53 C54 C55 C56 2.4(6) no . . .
C53 C54 C55 C60 -174.0(4) no . . .
C54 C55 C56 C51 -0.9(6) no . . .
C54 C55 C56 C57 -177.0(4) no . . .
C54 C55 C60 C59 176.1(4) no . . .
C56 C55 C60 C59 -0.3(6) no . . .
C60 C55 C56 C51 175.9(4) no . . .
C60 C55 C56 C57 -0.2(6) no . . .
C51 C56 C57 C15 1.9(4) no . . .
C51 C56 C57 C58 -173.9(3) no . . .
C55 C56 C57 C15 178.4(4) no . . .
C55 C56 C57 C58 2.6(6) no . . .
C15 C57 C58 C59 -178.5(4) no . . .
C56 C57 C58 C59 -4.3(5) no . . .
C57 C58 C59 C60 3.9(6) no . . .
C57 C58 C59 C99 -169.4(4) no . . .
C57 C58 C59 C299 164.2(3) no . . .
C58 C59 C60 C55 -1.5(7) no . . .
C58 C59 C99 C100 -105.2(6) no . . .
C58 C59 C99 C101 140.8(5) no . . .
C58 C59 C99 C102 20.2(10) no . . .
C58 C59 C299 C300 -112.8(8) no . . .
C58 C59 C299 C301 139.8(5) no . . .
C58 C59 C299 C302 16.6(12) no . . .
C60 C59 C99 C100 81.5(7) no . . .
C60 C59 C99 C101 -32.4(8) no . . .
C60 C59 C99 C102 -153.0(6) no . . .
C99 C59 C60 C55 171.8(5) no . . .
C60 C59 C299 C300 47.3(13) no . . .
C60 C59 C299 C301 -60.1(8) no . . .
C60 C59 C299 C302 176.7(7) no . . .
C299 C59 C60 C55 -160.9(7) no . . .
C99 C59 C299 C300 142(2) no . . .
C99 C59 C299 C301 35.1(11) no . . .
C99 C59 C299 C302 -88.2(13) no . . .
C299 C59 C99 C100 -17.3(12) no . . .
C299 C59 C99 C101 -131.3(15) no . . .
C299 C59 C99 C102 108.1(16) no . . .
C18 C61 C62 C63 -174.3(4) no . . .
C18 C61 C66 C65 174.0(3) no . . .
C18 C61 C66 C67 1.1(4) no . . .
C62 C61 C66 C65 -0.1(6) no . . .
C62 C61 C66 C67 -173.0(4) no . . .
C66 C61 C62 C63 -2.6(6) no . . .
C61 C62 C63 C64 1.4(6) no . . .
C61 C62 C63 C103 178.5(4) no . . .
C62 C63 C64 C65 2.5(7) no . . .
C62 C63 C103 C104 -66.5(5) no . . .
C62 C63 C103 C105 53.7(6) no . . .
C62 C63 C103 C106 174.2(4) no . . .
C64 C63 C103 C104 110.5(5) no . . .
C64 C63 C103 C105 -129.3(4) no . . .
C64 C63 C103 C106 -8.8(7) no . . .
C103 C63 C64 C65 -174.4(4) no . . .
C63 C64 C65 C66 -5.0(7) no . . .
C63 C64 C65 C70 171.8(4) no . . .
C64 C65 C66 C61 3.8(6) no . . .
C64 C65 C66 C67 175.9(4) no . . .
C64 C65 C70 C69 -174.6(4) no . . .
C66 C65 C70 C69 2.3(6) no . . .
C70 C65 C66 C61 -173.4(4) no . . .
C70 C65 C66 C67 -1.3(6) no . . .
C61 C66 C67 C19 -1.5(4) no . . .
C61 C66 C67 C68 172.5(3) no . . .
C65 C66 C67 C19 -174.3(4) no . . .
C65 C66 C67 C68 -0.3(6) no . . .
C19 C67 C68 C69 172.6(4) no . . .
C66 C67 C68 C69 1.0(6) no . . .
C67 C68 C69 C70 -0.0(6) no . . .
C67 C68 C69 C107 -176.5(3) no . . .
C68 C69 C70 C65 -1.7(6) no . . .
C68 C69 C107 C108 -55.5(5) no . . .
C68 C69 C107 C109 -176.2(3) no . . .
C68 C69 C107 C110 65.0(5) no . . .
C70 C69 C107 C108 128.1(4) no . . .
C70 C69 C107 C109 7.5(6) no . . .
C70 C69 C107 C110 -111.4(5) no . . .
C107 C69 C70 C65 174.6(4) no . . .
O1 C111 C112 O2 1.5(14) no . . .
O1 C111 C112 C113 -179.7(7) no . . .
O1 C111 C115 O5 1.1(13) no . . .
O1 C111 C115 C114 179.7(7) no . . .
C112 C111 C115 O5 -178.0(8) no . . .
C112 C111 C115 C114 0.6(9) no . . .
C115 C111 C112 O2 -179.4(8) no . . .
C115 C111 C112 C113 -0.6(9) no . . .
O2 C112 C113 O3 -0.6(14) no . . .
O2 C112 C113 C114 179.2(7) no . . .
C111 C112 C113 O3 -179.4(7) no . . .
C111 C112 C113 C114 0.4(9) no . . .
O3 C113 C114 O4 -0.2(14) no . . .
O3 C113 C114 C115 179.8(7) no . . .
C112 C113 C114 O4 -180.0(7) no . . .
C112 C113 C114 C115 0.0(9) no . . .
O4 C114 C115 O5 -1.8(14) no . . .
O4 C114 C115 C111 179.6(7) no . . .
C113 C114 C115 O5 178.2(8) no . . .
C113 C114 C115 C111 -0.4(9) no . . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.213 2839 365 '2(C6 H5 Cl), 11(C7 H16) '
2 0.038 0.070 0.567 13 0 ' '
3 0.962 0.930 0.433 13 0 ' '
