#------------------------------------------------------------------------------
#$Date: 2016-03-21 15:14:41 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178741 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/52/4085257.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_4085257
loop_
_publ_author_name
'Lazreg, Faïma'
'Cordes, David B.'
'Slawin, Alexandra M. Z.'
'Cazin, Catherine S. J.'
_publ_section_title
;
 Synthesis of Homoleptic and Heteroleptic Bis-N-heterocylic Carbene Group
 11 Complexes
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              419
_journal_paper_doi               10.1021/om500882t
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C52 H70 Ag B F4 N4 O'
_chemical_formula_sum            'C52 H70 Ag B F4 N4 O'
_chemical_formula_weight         961.82
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.580(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   16.854(4)
_cell_length_b                   16.247(3)
_cell_length_c                   21.373(4)
_cell_measurement_reflns_used    15068
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.17
_cell_volume                     5664(2)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_collection
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 14.629
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35501
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.353
_diffrn_reflns_theta_min         2.172
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2024.00
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.710
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     606
_refine_ls_number_reflns         10279
_refine_ls_number_restraints     55
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1147P)²+4.2134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2416
_reflns_number_gt                7106
_reflns_number_total             10279
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om500882t_si_002.cif
_cod_data_source_block           3c
_cod_depositor_comments
'Adding full bibliography for 4085255--4085264.cif.'
_cod_original_cell_volume        5663.9(18)
_cod_database_code               4085257
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,-Y,1/2+Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag 0.2500 0.29635(3) 0.2500 0.0341(2) Uani 1.0 2 d .
Ag41 Ag 0.2500 0.25065(3) 0.7500 0.0357(2) Uani 1.0 2 d .
F1 F 0.7044(6) 0.2989(3) 0.2796(7) 0.272(8) Uani 1.0 4 d .
F2 F 0.8059(6) 0.1988(4) 0.2964(8) 0.258(8) Uani 1.0 4 d .
F3 F 0.3060(4) 0.8380(3) 0.2895(3) 0.1066(18) Uani 1.0 4 d .
F4 F 0.2885(4) 0.7385(3) 0.2141(3) 0.0977(19) Uani 1.0 4 d .
O81 O 0.7455(10) 0.0611(10) 0.5714(7) 0.232(7) Uani 0.8000 4 d .
O86 O 0.906(3) 0.3372(13) 0.5060(8) 0.122(12) Uiso 0.2000 4 d .
N2 N 0.3148(3) 0.1170(3) 0.2664(2) 0.0314(10) Uani 1.0 4 d .
N22 N 0.1886(3) 0.4735(3) 0.2183(3) 0.0488(14) Uani 1.0 4 d .
N42 N 0.3158(3) 0.0716(3) 0.7657(2) 0.0325(10) Uani 1.0 4 d .
N62 N 0.2025(4) 0.4259(3) 0.7758(4) 0.0723(19) Uani 1.0 4 d .
C1 C 0.2500 0.1696(5) 0.2500 0.0311(17) Uani 1.0 2 d .
C3 C 0.2909(4) 0.0347(3) 0.2599(3) 0.0369(13) Uani 1.0 4 d .
C4 C 0.3997(4) 0.1445(3) 0.2870(3) 0.0345(13) Uani 1.0 4 d .
C5 C 0.4442(4) 0.1513(4) 0.2408(3) 0.0402(14) Uani 1.0 4 d .
C6 C 0.5251(4) 0.1778(4) 0.2621(4) 0.0465(15) Uani 1.0 4 d .
C7 C 0.5586(4) 0.1965(4) 0.3264(4) 0.0530(17) Uani 1.0 4 d .
C8 C 0.5131(4) 0.1891(4) 0.3705(4) 0.0477(15) Uani 1.0 4 d .
C9 C 0.4323(4) 0.1618(3) 0.3519(3) 0.0371(13) Uani 1.0 4 d .
C10 C 0.4069(4) 0.1306(4) 0.1701(3) 0.0490(15) Uani 1.0 4 d .
C11 C 0.3833(6) 0.2084(6) 0.1294(4) 0.087(3) Uani 1.0 4 d .
C12 C 0.4626(5) 0.0765(5) 0.1415(4) 0.075(3) Uani 1.0 4 d .
C13 C 0.3810(4) 0.1530(4) 0.4017(3) 0.0429(14) Uani 1.0 4 d .
C14 C 0.3598(5) 0.2364(4) 0.4255(4) 0.0607(19) Uani 1.0 4 d .
C15 C 0.4258(5) 0.0994(5) 0.4596(4) 0.071(3) Uani 1.0 4 d .
C21 C 0.2500 0.4262(5) 0.2500 0.044(2) Uani 1.0 2 d .
C23 C 0.2049(5) 0.5614(4) 0.2339(4) 0.065(2) Uani 1.0 4 d .
C24 C 0.1094(4) 0.4466(4) 0.1809(4) 0.0447(15) Uani 1.0 4 d .
C25 C 0.0493(4) 0.4255(4) 0.2123(4) 0.0503(16) Uani 1.0 4 d .
C26 C -0.0280(5) 0.4031(4) 0.1744(4) 0.0592(19) Uani 1.0 4 d .
C27 C -0.0452(4) 0.4038(4) 0.1076(4) 0.0558(18) Uani 1.0 4 d .
C28 C 0.0152(4) 0.4262(4) 0.0781(4) 0.0549(17) Uani 1.0 4 d .
C29 C 0.0936(4) 0.4480(4) 0.1144(4) 0.0478(16) Uani 1.0 4 d .
C30 C 0.0673(5) 0.4249(5) 0.2850(4) 0.071(2) Uani 1.0 4 d .
C31 C -0.1289(5) 0.3786(5) 0.0677(5) 0.078(3) Uani 1.0 4 d .
C32 C 0.1593(5) 0.4690(4) 0.0804(4) 0.0628(19) Uani 1.0 4 d .
C41 C 0.2500 0.1251(5) 0.7500 0.0308(17) Uani 1.0 2 d .
C43 C 0.2912(4) -0.0099(3) 0.7601(3) 0.0414(14) Uani 1.0 4 d .
C44 C 0.3985(4) 0.1019(3) 0.7853(3) 0.0361(13) Uani 1.0 4 d .
C45 C 0.4436(4) 0.1048(4) 0.7384(3) 0.0414(14) Uani 1.0 4 d .
C46 C 0.5227(4) 0.1369(4) 0.7587(4) 0.0561(18) Uani 1.0 4 d .
C47 C 0.5543(4) 0.1641(5) 0.8209(4) 0.065(2) Uani 1.0 4 d .
C48 C 0.5082(4) 0.1586(5) 0.8646(4) 0.0587(18) Uani 1.0 4 d .
C49 C 0.4290(4) 0.1279(4) 0.8484(3) 0.0433(14) Uani 1.0 4 d .
C50 C 0.4076(4) 0.0776(4) 0.6698(3) 0.0461(15) Uani 1.0 4 d .
C51 C 0.3630(4) 0.1489(4) 0.6283(3) 0.0509(16) Uani 1.0 4 d .
C52 C 0.4696(5) 0.0390(5) 0.6387(4) 0.068(2) Uani 1.0 4 d .
C53 C 0.3789(4) 0.1228(4) 0.8986(3) 0.0508(16) Uani 1.0 4 d .
C54 C 0.3634(5) 0.2062(5) 0.9246(4) 0.074(3) Uani 1.0 4 d .
C55 C 0.4208(6) 0.0659(6) 0.9536(4) 0.094(3) Uani 1.0 4 d .
C61 C 0.2500 0.3779(5) 0.7500 0.058(3) Uani 1.0 2 d .
C63 C 0.2120(6) 0.5157(4) 0.7640(6) 0.097(4) Uani 1.0 4 d .
C64 C 0.1408(5) 0.3968(4) 0.8066(4) 0.0565(19) Uani 1.0 4 d .
C65 C 0.1591(4) 0.3931(4) 0.8738(4) 0.0590(19) Uani 1.0 4 d .
C66 C 0.0961(5) 0.3664(4) 0.9011(4) 0.0576(18) Uani 1.0 4 d .
C67 C 0.0207(4) 0.3425(4) 0.8645(4) 0.0524(16) Uani 1.0 4 d .
C68 C 0.0065(5) 0.3464(4) 0.7989(4) 0.0558(18) Uani 1.0 4 d .
C69 C 0.0650(5) 0.3736(4) 0.7673(4) 0.0560(18) Uani 1.0 4 d .
C70 C 0.2437(5) 0.4137(5) 0.9165(5) 0.088(3) Uani 1.0 4 d .
C71 C -0.0432(5) 0.3108(5) 0.8950(4) 0.068(2) Uani 1.0 4 d .
C72 C 0.0472(5) 0.3764(5) 0.6957(4) 0.076(3) Uani 1.0 4 d .
C82 C 0.7042(13) 0.1386(10) 0.5514(9) 0.198(9) Uani 0.8000 4 d .
C83 C 0.7299(13) 0.1609(11) 0.4913(9) 0.186(8) Uani 0.8000 4 d .
C84 C 0.7424(14) 0.0802(10) 0.4611(8) 0.192(8) Uani 0.8000 4 d .
C85 C 0.7502(10) 0.0172(9) 0.5134(7) 0.134(5) Uani 0.8000 4 d .
C87 C 0.890(3) 0.4217(11) 0.4850(10) 0.16(3) Uiso 0.2000 4 d .
C88 C 0.904(2) 0.4295(10) 0.4187(10) 0.088(13) Uiso 0.2000 4 d .
C89 C 0.896(3) 0.3438(12) 0.3918(8) 0.078(12) Uiso 0.2000 4 d .
C90 C 0.905(3) 0.2880(9) 0.4491(10) 0.115(18) Uiso 0.2000 4 d .
B1 B 0.7500 0.2530(18) 0.2500 0.146(9) Uani 1.0 2 d .
B2 B 0.2500 0.7856(7) 0.2500 0.058(3) Uani 1.0 2 d .
H3 H 0.3257 -0.0121 0.2679 0.0442 Uiso 1.0 4 calc R
H6 H 0.5577 0.1831 0.2319 0.0557 Uiso 1.0 4 calc R
H7 H 0.6139 0.2146 0.3400 0.0636 Uiso 1.0 4 calc R
H8 H 0.5368 0.2027 0.4145 0.0572 Uiso 1.0 4 calc R
H10 H 0.3554 0.0990 0.1678 0.0587 Uiso 1.0 4 calc R
H11A H 0.3552 0.1931 0.0851 0.1038 Uiso 1.0 4 calc R
H11B H 0.4328 0.2399 0.1293 0.1038 Uiso 1.0 4 calc R
H11C H 0.3467 0.2421 0.1480 0.1038 Uiso 1.0 4 calc R
H12A H 0.4758 0.0261 0.1673 0.0899 Uiso 1.0 4 calc R
H12B H 0.5132 0.1063 0.1420 0.0899 Uiso 1.0 4 calc R
H12C H 0.4345 0.0621 0.0969 0.0899 Uiso 1.0 4 calc R
H13 H 0.3285 0.1248 0.3801 0.0515 Uiso 1.0 4 calc R
H14A H 0.3300 0.2693 0.3886 0.0729 Uiso 1.0 4 calc R
H14B H 0.4103 0.2651 0.4474 0.0729 Uiso 1.0 4 calc R
H14C H 0.3254 0.2286 0.4558 0.0729 Uiso 1.0 4 calc R
H15A H 0.4767 0.1267 0.4825 0.0852 Uiso 1.0 4 calc R
H15B H 0.4386 0.0456 0.4439 0.0852 Uiso 1.0 4 calc R
H15C H 0.3904 0.0919 0.4893 0.0852 Uiso 1.0 4 calc R
H23A H 0.1725 0.5816 0.2635 0.0776 Uiso 1.0 4 calc R
H23B H 0.1924 0.5956 0.1943 0.0776 Uiso 1.0 4 calc R
H26 H -0.0695 0.3870 0.1949 0.0710 Uiso 1.0 4 calc R
H28 H 0.0035 0.4268 0.0322 0.0658 Uiso 1.0 4 calc R
H30A H 0.0912 0.4779 0.3020 0.0847 Uiso 1.0 4 calc R
H30B H 0.1060 0.3806 0.3022 0.0847 Uiso 1.0 4 calc R
H30C H 0.0163 0.4160 0.2981 0.0847 Uiso 1.0 4 calc R
H31A H -0.1566 0.4265 0.0439 0.0941 Uiso 1.0 4 calc R
H31B H -0.1614 0.3574 0.0962 0.0941 Uiso 1.0 4 calc R
H31C H -0.1230 0.3357 0.0370 0.0941 Uiso 1.0 4 calc R
H32A H 0.2064 0.4323 0.0956 0.0754 Uiso 1.0 4 calc R
H32B H 0.1767 0.5262 0.0898 0.0754 Uiso 1.0 4 calc R
H32C H 0.1375 0.4622 0.0337 0.0754 Uiso 1.0 4 calc R
H43 H 0.3258 -0.0569 0.7687 0.0496 Uiso 1.0 4 calc R
H46 H 0.5556 0.1401 0.7286 0.0674 Uiso 1.0 4 calc R
H47 H 0.6079 0.1867 0.8333 0.0782 Uiso 1.0 4 calc R
H48 H 0.5311 0.1764 0.9077 0.0704 Uiso 1.0 4 calc R
H50 H 0.3655 0.0346 0.6710 0.0553 Uiso 1.0 4 calc R
H51A H 0.4031 0.1902 0.6227 0.0611 Uiso 1.0 4 calc R
H51B H 0.3242 0.1742 0.6499 0.0611 Uiso 1.0 4 calc R
H51C H 0.3332 0.1279 0.5859 0.0611 Uiso 1.0 4 calc R
H52A H 0.4986 -0.0051 0.6665 0.0819 Uiso 1.0 4 calc R
H52B H 0.5089 0.0809 0.6328 0.0819 Uiso 1.0 4 calc R
H52C H 0.4413 0.0161 0.5965 0.0819 Uiso 1.0 4 calc R
H53 H 0.3245 0.0981 0.8772 0.0609 Uiso 1.0 4 calc R
H54A H 0.3349 0.2415 0.8888 0.0889 Uiso 1.0 4 calc R
H54B H 0.4157 0.2316 0.9466 0.0889 Uiso 1.0 4 calc R
H54C H 0.3293 0.1997 0.9553 0.0889 Uiso 1.0 4 calc R
H55A H 0.4763 0.0861 0.9732 0.1124 Uiso 1.0 4 calc R
H55B H 0.4239 0.0102 0.9367 0.1124 Uiso 1.0 4 calc R
H55C H 0.3892 0.0646 0.9863 0.1124 Uiso 1.0 4 calc R
H63A H 0.2220 0.5477 0.8046 0.1167 Uiso 1.0 4 calc R
H63B H 0.1633 0.5381 0.7326 0.1167 Uiso 1.0 4 calc R
H66 H 0.1061 0.3647 0.9469 0.0692 Uiso 1.0 4 calc R
H68 H -0.0457 0.3299 0.7734 0.0670 Uiso 1.0 4 calc R
H70A H 0.2554 0.4722 0.9119 0.1053 Uiso 1.0 4 calc R
H70B H 0.2852 0.3803 0.9033 0.1053 Uiso 1.0 4 calc R
H70C H 0.2451 0.4018 0.9617 0.1053 Uiso 1.0 4 calc R
H71A H -0.0829 0.2778 0.8635 0.0815 Uiso 1.0 4 calc R
H71B H -0.0714 0.3571 0.9093 0.0815 Uiso 1.0 4 calc R
H71C H -0.0175 0.2764 0.9323 0.0815 Uiso 1.0 4 calc R
H72A H 0.0803 0.3350 0.6806 0.0915 Uiso 1.0 4 calc R
H72B H 0.0605 0.4312 0.6820 0.0915 Uiso 1.0 4 calc R
H72C H -0.0111 0.3650 0.6771 0.0915 Uiso 1.0 4 calc R
H82A H 0.7218 0.1812 0.5852 0.2371 Uiso 0.8000 4 calc R
H82B H 0.6440 0.1320 0.5422 0.2371 Uiso 0.8000 4 calc R
H83A H 0.7813 0.1933 0.5021 0.2231 Uiso 0.8000 4 calc R
H83B H 0.6867 0.1936 0.4617 0.2231 Uiso 0.8000 4 calc R
H84A H 0.6950 0.0675 0.4243 0.2305 Uiso 0.8000 4 calc R
H84B H 0.7926 0.0818 0.4451 0.2305 Uiso 0.8000 4 calc R
H85A H 0.7054 -0.0237 0.5015 0.1611 Uiso 0.8000 4 calc R
H85B H 0.8032 -0.0121 0.5204 0.1611 Uiso 0.8000 4 calc R
H87A H 0.9265 0.4595 0.5153 0.1952 Uiso 0.2000 4 calc R
H87B H 0.8323 0.4360 0.4840 0.1952 Uiso 0.2000 4 calc R
H88A H 0.8621 0.4661 0.3913 0.1056 Uiso 0.2000 4 calc R
H88B H 0.9589 0.4522 0.4211 0.1056 Uiso 0.2000 4 calc R
H89A H 0.9399 0.3328 0.3693 0.0942 Uiso 0.2000 4 calc R
H89B H 0.8423 0.3357 0.3608 0.0942 Uiso 0.2000 4 calc R
H90A H 0.8591 0.2487 0.4413 0.1378 Uiso 0.2000 4 calc R
H90B H 0.9569 0.2562 0.4559 0.1378 Uiso 0.2000 4 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables 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)
;
Ag Ag -0.8971 1.1015
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
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 Ag1 C21 180.000 yes . .
C41 Ag41 C61 180.000 yes . .
C82 O81 C85 107.5(13) yes . .
C87 O86 C90 107.6(15) yes . .
C1 N2 C3 112.6(5) yes . .
C1 N2 C4 123.2(5) yes . .
C3 N2 C4 124.2(5) yes . .
C21 N22 C23 111.6(5) yes . .
C21 N22 C24 127.0(5) yes . .
C23 N22 C24 120.8(5) yes . .
C41 N42 C43 112.1(5) yes . .
C41 N42 C44 121.0(5) yes . .
C43 N42 C44 126.9(5) yes . .
C61 N62 C63 113.6(8) yes . .
C61 N62 C64 125.1(6) yes . .
C63 N62 C64 121.0(7) yes . .
Ag1 C1 N2 128.9(4) yes . .
Ag1 C1 N2 128.9(4) yes . 2_555
N2 C1 N2 102.1(6) yes . 2_555
N2 C3 C3 106.3(5) yes . 2_555
N2 C4 C5 118.3(5) yes . .
N2 C4 C9 118.5(6) yes . .
C5 C4 C9 123.2(5) yes . .
C4 C5 C6 116.9(6) yes . .
C4 C5 C10 121.9(5) yes . .
C6 C5 C10 121.2(6) yes . .
C5 C6 C7 120.9(7) yes . .
C6 C7 C8 120.6(6) yes . .
C7 C8 C9 120.7(6) yes . .
C4 C9 C8 117.7(6) yes . .
C4 C9 C13 121.5(5) yes . .
C8 C9 C13 120.8(5) yes . .
C5 C10 C11 111.5(6) yes . .
C5 C10 C12 112.6(5) yes . .
C11 C10 C12 110.4(7) yes . .
C9 C13 C14 111.6(6) yes . .
C9 C13 C15 111.1(6) yes . .
C14 C13 C15 110.1(6) yes . .
Ag1 C21 N22 125.3(4) yes . .
Ag1 C21 N22 125.3(4) yes . 2_555
N22 C21 N22 109.4(7) yes . 2_555
N22 C23 C23 102.3(5) yes . 2_555
N22 C24 C25 119.4(6) yes . .
N22 C24 C29 118.6(7) yes . .
C25 C24 C29 121.8(6) yes . .
C24 C25 C26 118.0(7) yes . .
C24 C25 C30 121.2(6) yes . .
C26 C25 C30 120.7(8) yes . .
C25 C26 C27 121.2(8) yes . .
C26 C27 C28 119.3(6) yes . .
C26 C27 C31 120.2(8) yes . .
C28 C27 C31 120.5(7) yes . .
C27 C28 C29 121.1(7) yes . .
C24 C29 C28 118.6(7) yes . .
C24 C29 C32 121.8(6) yes . .
C28 C29 C32 119.6(7) yes . .
Ag41 C41 N42 129.0(4) yes . .
Ag41 C41 N42 129.0(4) yes . 2_556
N42 C41 N42 102.1(6) yes . 2_556
N42 C43 C43 106.9(5) yes . 2_556
N42 C44 C45 117.6(5) yes . .
N42 C44 C49 119.0(6) yes . .
C45 C44 C49 123.4(5) yes . .
C44 C45 C46 116.0(6) yes . .
C44 C45 C50 121.9(5) yes . .
C46 C45 C50 122.1(7) yes . .
C45 C46 C47 121.8(8) yes . .
C46 C47 C48 119.7(7) yes . .
C47 C48 C49 122.2(7) yes . .
C44 C49 C48 117.0(7) yes . .
C44 C49 C53 122.3(5) yes . .
C48 C49 C53 120.8(6) yes . .
C45 C50 C51 111.1(5) yes . .
C45 C50 C52 113.4(6) yes . .
C51 C50 C52 110.7(6) yes . .
C49 C53 C54 112.8(6) yes . .
C49 C53 C55 110.2(6) yes . .
C54 C53 C55 110.6(6) yes . .
Ag41 C61 N62 125.8(4) yes . .
Ag41 C61 N62 125.8(4) yes . 2_556
N62 C61 N62 108.4(7) yes . 2_556
N62 C63 C63 101.5(7) yes . 2_556
N62 C64 C65 119.1(6) yes . .
N62 C64 C69 118.1(8) yes . .
C65 C64 C69 122.8(8) yes . .
C64 C65 C66 116.6(6) yes . .
C64 C65 C70 122.6(8) yes . .
C66 C65 C70 120.8(8) yes . .
C65 C66 C67 122.7(8) yes . .
C66 C67 C68 118.2(8) yes . .
C66 C67 C71 121.2(7) yes . .
C68 C67 C71 120.6(6) yes . .
C67 C68 C69 123.2(6) yes . .
C64 C69 C68 116.4(7) yes . .
C64 C69 C72 122.0(8) yes . .
C68 C69 C72 121.6(7) yes . .
O81 C82 C83 104.0(17) yes . .
C82 C83 C84 105.1(15) yes . .
C83 C84 C85 105.7(15) yes . .
O81 C85 C84 106.8(13) yes . .
O86 C87 C88 108(2) yes . .
C87 C88 C89 105.5(17) yes . .
C88 C89 C90 105.4(15) yes . .
O86 C90 C89 109.2(14) yes . .
F1 B1 F1 112(3) yes . 2_655
F1 B1 F2 111.1(8) yes . .
F1 B1 F2 107.8(6) yes . 2_655
F1 B1 F2 107.8(6) yes 2_655 .
F1 B1 F2 111.1(8) yes 2_655 2_655
F2 B1 F2 106.7(19) yes . 2_655
F3 B2 F3 104.3(8) yes . 2_555
F3 B2 F4 109.9(4) yes . .
F3 B2 F4 110.5(4) yes . 2_555
F3 B2 F4 110.5(4) yes 2_555 .
F3 B2 F4 109.9(4) yes 2_555 2_555
F4 B2 F4 111.4(9) yes . 2_555
N2 C3 H3 126.846 no . .
C3 C3 H3 126.830 no 2_555 .
C5 C6 H6 119.521 no . .
C7 C6 H6 119.549 no . .
C6 C7 H7 119.692 no . .
C8 C7 H7 119.685 no . .
C7 C8 H8 119.642 no . .
C9 C8 H8 119.653 no . .
C5 C10 H10 107.351 no . .
C11 C10 H10 107.341 no . .
C12 C10 H10 107.343 no . .
C10 C11 H11A 109.469 no . .
C10 C11 H11B 109.465 no . .
C10 C11 H11C 109.470 no . .
H11A C11 H11B 109.478 no . .
H11A C11 H11C 109.478 no . .
H11B C11 H11C 109.467 no . .
C10 C12 H12A 109.472 no . .
C10 C12 H12B 109.479 no . .
C10 C12 H12C 109.475 no . .
H12A C12 H12B 109.468 no . .
H12A C12 H12C 109.469 no . .
H12B C12 H12C 109.464 no . .
C9 C13 H13 107.964 no . .
C14 C13 H13 107.956 no . .
C15 C13 H13 107.966 no . .
C13 C14 H14A 109.466 no . .
C13 C14 H14B 109.472 no . .
C13 C14 H14C 109.470 no . .
H14A C14 H14B 109.478 no . .
H14A C14 H14C 109.470 no . .
H14B C14 H14C 109.471 no . .
C13 C15 H15A 109.470 no . .
C13 C15 H15B 109.471 no . .
C13 C15 H15C 109.474 no . .
H15A C15 H15B 109.471 no . .
H15A C15 H15C 109.473 no . .
H15B C15 H15C 109.468 no . .
N22 C23 H23A 111.316 no . .
N22 C23 H23B 111.321 no . .
C23 C23 H23A 111.317 no 2_555 .
C23 C23 H23B 111.314 no 2_555 .
H23A C23 H23B 109.192 no . .
C25 C26 H26 119.420 no . .
C27 C26 H26 119.422 no . .
C27 C28 H28 119.430 no . .
C29 C28 H28 119.430 no . .
C25 C30 H30A 109.472 no . .
C25 C30 H30B 109.472 no . .
C25 C30 H30C 109.467 no . .
H30A C30 H30B 109.473 no . .
H30A C30 H30C 109.477 no . .
H30B C30 H30C 109.466 no . .
C27 C31 H31A 109.466 no . .
C27 C31 H31B 109.475 no . .
C27 C31 H31C 109.468 no . .
H31A C31 H31B 109.477 no . .
H31A C31 H31C 109.465 no . .
H31B C31 H31C 109.476 no . .
C29 C32 H32A 109.478 no . .
C29 C32 H32B 109.466 no . .
C29 C32 H32C 109.468 no . .
H32A C32 H32B 109.473 no . .
H32A C32 H32C 109.474 no . .
H32B C32 H32C 109.469 no . .
N42 C43 H43 126.552 no . .
C43 C43 H43 126.555 no 2_556 .
C45 C46 H46 119.104 no . .
C47 C46 H46 119.118 no . .
C46 C47 H47 120.170 no . .
C48 C47 H47 120.174 no . .
C47 C48 H48 118.920 no . .
C49 C48 H48 118.922 no . .
C45 C50 H50 107.110 no . .
C51 C50 H50 107.133 no . .
C52 C50 H50 107.120 no . .
C50 C51 H51A 109.473 no . .
C50 C51 H51B 109.473 no . .
C50 C51 H51C 109.462 no . .
H51A C51 H51B 109.487 no . .
H51A C51 H51C 109.461 no . .
H51B C51 H51C 109.472 no . .
C50 C52 H52A 109.467 no . .
C50 C52 H52B 109.476 no . .
C50 C52 H52C 109.461 no . .
H52A C52 H52B 109.470 no . .
H52A C52 H52C 109.469 no . .
H52B C52 H52C 109.484 no . .
C49 C53 H53 107.700 no . .
C54 C53 H53 107.696 no . .
C55 C53 H53 107.693 no . .
C53 C54 H54A 109.467 no . .
C53 C54 H54B 109.462 no . .
C53 C54 H54C 109.475 no . .
H54A C54 H54B 109.468 no . .
H54A C54 H54C 109.482 no . .
H54B C54 H54C 109.473 no . .
C53 C55 H55A 109.474 no . .
C53 C55 H55B 109.476 no . .
C53 C55 H55C 109.481 no . .
H55A C55 H55B 109.465 no . .
H55A C55 H55C 109.473 no . .
H55B C55 H55C 109.459 no . .
N62 C63 H63A 111.475 no . .
N62 C63 H63B 111.462 no . .
C63 C63 H63A 111.459 no 2_556 .
C63 C63 H63B 111.468 no 2_556 .
H63A C63 H63B 109.297 no . .
C65 C66 H66 118.650 no . .
C67 C66 H66 118.669 no . .
C67 C68 H68 118.378 no . .
C69 C68 H68 118.377 no . .
C65 C70 H70A 109.467 no . .
C65 C70 H70B 109.472 no . .
C65 C70 H70C 109.463 no . .
H70A C70 H70B 109.475 no . .
H70A C70 H70C 109.471 no . .
H70B C70 H70C 109.479 no . .
C67 C71 H71A 109.480 no . .
C67 C71 H71B 109.473 no . .
C67 C71 H71C 109.473 no . .
H71A C71 H71B 109.469 no . .
H71A C71 H71C 109.476 no . .
H71B C71 H71C 109.456 no . .
C69 C72 H72A 109.465 no . .
C69 C72 H72B 109.474 no . .
C69 C72 H72C 109.467 no . .
H72A C72 H72B 109.472 no . .
H72A C72 H72C 109.476 no . .
H72B C72 H72C 109.473 no . .
O81 C82 H82A 110.946 no . .
O81 C82 H82B 110.962 no . .
C83 C82 H82A 110.952 no . .
C83 C82 H82B 110.962 no . .
H82A C82 H82B 108.965 no . .
C82 C83 H83A 110.740 no . .
C82 C83 H83B 110.727 no . .
C84 C83 H83A 110.730 no . .
C84 C83 H83B 110.728 no . .
H83A C83 H83B 108.823 no . .
C83 C84 H84A 110.583 no . .
C83 C84 H84B 110.593 no . .
C85 C84 H84A 110.587 no . .
C85 C84 H84B 110.595 no . .
H84A C84 H84B 108.728 no . .
O81 C85 H85A 110.378 no . .
O81 C85 H85B 110.369 no . .
C84 C85 H85A 110.376 no . .
C84 C85 H85B 110.373 no . .
H85A C85 H85B 108.591 no . .
O86 C87 H87A 110.134 no . .
O86 C87 H87B 110.133 no . .
C88 C87 H87A 110.133 no . .
C88 C87 H87B 110.149 no . .
H87A C87 H87B 108.466 no . .
C87 C88 H88A 110.643 no . .
C87 C88 H88B 110.649 no . .
C89 C88 H88A 110.639 no . .
C89 C88 H88B 110.650 no . .
H88A C88 H88B 108.770 no . .
C88 C89 H89A 110.652 no . .
C88 C89 H89B 110.671 no . .
C90 C89 H89A 110.662 no . .
C90 C89 H89B 110.665 no . .
H89A C89 H89B 108.783 no . .
O86 C90 H90A 109.830 no . .
O86 C90 H90B 109.840 no . .
C89 C90 H90A 109.833 no . .
C89 C90 H90B 109.829 no . .
H90A C90 H90B 108.267 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
Ag1 C1 2.059(9) yes .
Ag1 C21 2.110(9) yes .
Ag41 C41 2.040(9) yes .
Ag41 C61 2.067(9) yes .
F1 B1 1.34(2) yes .
F2 B1 1.47(2) yes .
F3 B2 1.389(9) yes .
F4 B2 1.359(9) yes .
O81 C82 1.45(3) yes .
O81 C85 1.45(2) yes .
O86 C87 1.45(3) yes .
O86 C90 1.45(3) yes .
N2 C1 1.361(7) yes .
N2 C3 1.393(7) yes .
N2 C4 1.458(7) yes .
N22 C21 1.330(7) yes .
N22 C23 1.476(8) yes .
N22 C24 1.441(8) yes .
N42 C41 1.382(7) yes .
N42 C43 1.384(7) yes .
N42 C44 1.438(7) yes .
N62 C61 1.332(9) yes .
N62 C63 1.497(9) yes .
N62 C64 1.444(11) yes .
C3 C3 1.335(8) yes 2_555
C4 C5 1.387(10) yes .
C4 C9 1.386(8) yes .
C5 C6 1.393(8) yes .
C5 C10 1.520(9) yes .
C6 C7 1.382(10) yes .
C7 C8 1.362(11) yes .
C8 C9 1.391(9) yes .
C9 C13 1.539(10) yes .
C10 C11 1.528(11) yes .
C10 C12 1.521(12) yes .
C13 C14 1.521(10) yes .
C13 C15 1.546(9) yes .
C23 C23 1.504(10) yes 2_555
C24 C25 1.390(11) yes .
C24 C29 1.378(10) yes .
C25 C26 1.399(9) yes .
C25 C30 1.507(11) yes .
C26 C27 1.385(12) yes .
C27 C28 1.373(12) yes .
C27 C31 1.509(10) yes .
C28 C29 1.400(9) yes .
C29 C32 1.509(11) yes .
C43 C43 1.346(9) yes 2_556
C44 C45 1.403(10) yes .
C44 C49 1.381(8) yes .
C45 C46 1.394(9) yes .
C45 C50 1.506(9) yes .
C46 C47 1.376(11) yes .
C47 C48 1.360(12) yes .
C48 C49 1.384(9) yes .
C49 C53 1.527(10) yes .
C50 C51 1.535(9) yes .
C50 C52 1.508(11) yes .
C53 C54 1.512(11) yes .
C53 C55 1.522(11) yes .
C63 C63 1.542(17) yes 2_556
C64 C65 1.392(12) yes .
C64 C69 1.393(10) yes .
C65 C66 1.403(12) yes .
C65 C70 1.524(10) yes .
C66 C67 1.370(9) yes .
C67 C68 1.362(11) yes .
C67 C71 1.485(12) yes .
C68 C69 1.399(12) yes .
C69 C72 1.485(11) yes .
C82 C83 1.50(3) yes .
C83 C84 1.50(3) yes .
C84 C85 1.50(3) yes .
C87 C88 1.50(4) yes .
C88 C89 1.50(3) yes .
C89 C90 1.50(3) yes .
C3 H3 0.950 no .
C6 H6 0.950 no .
C7 H7 0.950 no .
C8 H8 0.950 no .
C10 H10 1.000 no .
C11 H11A 0.980 no .
C11 H11B 0.980 no .
C11 H11C 0.980 no .
C12 H12A 0.980 no .
C12 H12B 0.980 no .
C12 H12C 0.980 no .
C13 H13 1.000 no .
C14 H14A 0.980 no .
C14 H14B 0.980 no .
C14 H14C 0.980 no .
C15 H15A 0.980 no .
C15 H15B 0.980 no .
C15 H15C 0.980 no .
C23 H23A 0.990 no .
C23 H23B 0.990 no .
C26 H26 0.950 no .
C28 H28 0.950 no .
C30 H30A 0.980 no .
C30 H30B 0.980 no .
C30 H30C 0.980 no .
C31 H31A 0.980 no .
C31 H31B 0.980 no .
C31 H31C 0.980 no .
C32 H32A 0.980 no .
C32 H32B 0.980 no .
C32 H32C 0.980 no .
C43 H43 0.950 no .
C46 H46 0.950 no .
C47 H47 0.950 no .
C48 H48 0.950 no .
C50 H50 1.000 no .
C51 H51A 0.980 no .
C51 H51B 0.980 no .
C51 H51C 0.980 no .
C52 H52A 0.980 no .
C52 H52B 0.980 no .
C52 H52C 0.980 no .
C53 H53 1.000 no .
C54 H54A 0.980 no .
C54 H54B 0.980 no .
C54 H54C 0.980 no .
C55 H55A 0.980 no .
C55 H55B 0.980 no .
C55 H55C 0.980 no .
C63 H63A 0.990 no .
C63 H63B 0.990 no .
C66 H66 0.950 no .
C68 H68 0.950 no .
C70 H70A 0.980 no .
C70 H70B 0.980 no .
C70 H70C 0.980 no .
C71 H71A 0.980 no .
C71 H71B 0.980 no .
C71 H71C 0.980 no .
C72 H72A 0.980 no .
C72 H72B 0.980 no .
C72 H72C 0.980 no .
C82 H82A 0.990 no .
C82 H82B 0.990 no .
C83 H83A 0.990 no .
C83 H83B 0.990 no .
C84 H84A 0.990 no .
C84 H84B 0.990 no .
C85 H85A 0.990 no .
C85 H85B 0.990 no .
C87 H87A 0.990 no .
C87 H87B 0.990 no .
C88 H88A 0.990 no .
C88 H88B 0.990 no .
C89 H89A 0.990 no .
C89 H89B 0.990 no .
C90 H90A 0.990 no .
C90 H90B 0.990 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
Ag1 C4 3.474(5) no .
Ag1 C4 3.474(5) no 2_555
Ag1 C24 3.464(6) no .
Ag1 C24 3.464(6) no 2_555
Ag41 C44 3.424(5) no .
Ag41 C44 3.424(5) no 2_556
Ag41 C64 3.408(8) no .
Ag41 C64 3.408(8) no 2_556
N2 C4 3.534(7) no 2_555
N2 C10 2.882(9) no .
N2 C13 2.887(7) no .
N22 C24 3.569(8) no 2_555
N22 C30 2.880(11) no .
N22 C32 2.865(10) no .
N42 C44 3.535(7) no 2_556
N42 C50 2.863(9) no .
N42 C51 3.464(9) no .
N42 C53 2.894(8) no .
N62 C64 3.555(12) no 2_556
N62 C70 2.917(13) no .
N62 C72 2.859(10) no .
C1 C3 2.291(10) no 2_555
C1 C4 2.480(6) no 2_555
C1 C5 3.341(6) no .
C1 C5 3.341(6) no 2_555
C1 C9 3.292(5) no .
C1 C9 3.292(5) no 2_555
C1 C10 3.548(8) no .
C1 C10 3.548(8) no 2_555
C1 C13 3.443(6) no .
C1 C13 3.443(6) no 2_555
C3 C4 3.589(8) no 2_555
C3 C5 3.311(9) no .
C3 C9 3.386(7) no .
C3 C10 3.439(10) no .
C3 C13 3.589(8) no .
C4 C7 2.732(8) no .
C4 C11 3.468(11) no .
C4 C14 3.527(11) no .
C5 C8 2.793(9) no .
C6 C9 2.777(10) no .
C6 C11 3.253(10) no .
C6 C12 3.015(10) no .
C7 C26 3.396(9) no 2_555
C8 C14 3.190(12) no .
C8 C15 3.055(11) no .
C8 C27 3.543(9) no 2_555
C21 C23 2.322(10) no 2_555
C21 C24 2.479(6) no 2_555
C21 C25 3.273(7) no .
C21 C25 3.273(7) no 2_555
C21 C29 3.409(6) no .
C21 C29 3.409(6) no 2_555
C21 C30 3.347(9) no .
C21 C30 3.347(9) no 2_555
C23 C25 3.369(9) no .
C23 C29 3.320(9) no .
C23 C30 3.572(12) no .
C23 C32 3.513(11) no .
C24 C27 2.770(9) no .
C25 C28 2.780(10) no .
C26 C29 2.775(12) no .
C41 C43 2.294(10) no 2_556
C41 C44 2.455(6) no 2_556
C41 C45 3.351(7) no .
C41 C45 3.351(7) no 2_556
C41 C49 3.214(6) no .
C41 C49 3.214(6) no 2_556
C41 C50 3.589(8) no .
C41 C50 3.589(8) no 2_556
C41 C53 3.368(6) no .
C41 C53 3.368(6) no 2_556
C43 C44 3.592(8) no 2_556
C43 C45 3.299(9) no .
C43 C49 3.430(8) no .
C43 C50 3.391(10) no .
C44 C47 2.736(9) no .
C44 C51 3.345(9) no .
C44 C55 3.569(11) no .
C45 C48 2.783(10) no .
C46 C49 2.778(11) no .
C46 C51 3.356(9) no .
C46 C52 2.958(11) no .
C48 C54 3.127(12) no .
C48 C55 3.077(13) no .
C61 C63 2.368(11) no 2_556
C61 C64 2.463(9) no 2_556
C61 C65 3.384(9) no .
C61 C65 3.384(9) no 2_556
C61 C69 3.232(8) no .
C61 C69 3.232(8) no 2_556
C61 C72 3.322(9) no .
C61 C72 3.322(9) no 2_556
C63 C65 3.366(14) no .
C63 C69 3.401(12) no .
C63 C70 3.575(15) no .
C63 C72 3.596(12) no .
C64 C67 2.768(12) no .
C65 C68 2.771(9) no .
C66 C69 2.776(11) no .
F1 C6 3.546(11) no .
F1 C7 3.323(13) no .
F1 C63 3.548(12) no 3_666
F1 C63 3.037(9) no 4_564
F1 C89 3.58(3) no .
F2 C6 3.403(15) no 2_655
F2 C43 3.544(9) no 3_656
F2 C43 3.161(9) no 4_554
F2 C89 3.23(3) no .
F2 C90 3.58(3) no .
F3 C3 3.255(7) no 1_565
F3 C46 3.324(10) no 3_666
F3 C82 3.47(3) no 3_666
F4 C23 3.277(8) no .
F4 C23 3.076(8) no 2_555
F4 C47 3.330(10) no 3_666
C3 F3 3.255(7) no 1_545
C6 F1 3.546(11) no .
C6 F2 3.403(15) no 2_655
C7 F1 3.323(13) no .
C23 F4 3.277(8) no .
C23 F4 3.076(8) no 2_555
C43 F2 3.544(9) no 3_656
C43 F2 3.161(9) no 4_455
C46 F3 3.324(10) no 3_666
C47 F4 3.330(10) no 3_666
C63 F1 3.548(12) no 3_666
C63 F1 3.037(9) no 4_465
C82 F3 3.47(3) no 3_666
C89 F1 3.58(3) no .
C89 F2 3.23(3) no .
C90 F2 3.58(3) no .
Ag1 H11C 3.1585 no .
Ag1 H11C 3.1585 no 2_555
Ag1 H14A 2.9618 no .
Ag1 H14A 2.9618 no 2_555
Ag1 H30B 3.2205 no .
Ag1 H30B 3.2205 no 2_555
Ag41 H51B 3.0048 no .
Ag41 H51B 3.0048 no 2_556
Ag41 H54A 2.9542 no .
Ag41 H54A 2.9542 no 2_556
Ag41 H72A 3.1809 no .
Ag41 H72A 3.1809 no 2_556
O81 H83A 2.7602 no .
O81 H83B 3.1539 no .
O81 H84A 3.0449 no .
O81 H84B 3.0177 no .
O86 H88A 3.1660 no .
O86 H88B 2.8935 no .
O86 H89A 3.1114 no .
O86 H89B 3.0168 no .
N2 H3 3.1095 no 2_555
N2 H10 2.3910 no .
N2 H10 3.5104 no 2_555
N2 H11C 3.3933 no .
N2 H13 2.3860 no .
N2 H13 3.4406 no 2_555
N2 H14A 3.5609 no .
N22 H23A 2.8744 no 2_555
N22 H23B 3.0925 no 2_555
N22 H30A 2.7144 no .
N22 H30B 2.9470 no .
N22 H32A 2.7959 no .
N22 H32B 2.8360 no .
N42 H43 3.1161 no 2_556
N42 H50 2.4521 no .
N42 H51B 3.0167 no .
N42 H53 2.3890 no .
N42 H53 3.3862 no 2_556
N62 H63A 3.0971 no 2_556
N62 H63B 2.9456 no 2_556
N62 H70A 2.9188 no .
N62 H70B 2.8280 no .
N62 H72A 2.9069 no .
N62 H72B 2.7086 no .
C1 H3 3.2011 no .
C1 H3 3.2011 no 2_555
C1 H10 3.0214 no .
C1 H10 3.0214 no 2_555
C1 H11C 3.2540 no .
C1 H11C 3.2540 no 2_555
C1 H13 2.8560 no .
C1 H13 2.8560 no 2_555
C1 H14A 3.3472 no .
C1 H14A 3.3472 no 2_555
C3 H10 2.6877 no .
C3 H10 3.3879 no 2_555
C3 H13 2.8857 no .
C3 H13 3.4796 no 2_555
C4 H3 2.8177 no .
C4 H6 3.2335 no .
C4 H8 3.2391 no .
C4 H10 2.5763 no .
C4 H11C 3.2878 no .
C4 H13 2.5879 no .
C4 H14A 3.3892 no .
C5 H3 3.4567 no .
C5 H7 3.2683 no .
C5 H11A 3.3574 no .
C5 H11B 2.7495 no .
C5 H11C 2.6782 no .
C5 H12A 2.7032 no .
C5 H12B 2.7543 no .
C5 H12C 3.3656 no .
C6 H8 3.2396 no .
C6 H10 3.3131 no .
C6 H11B 3.0450 no .
C6 H11C 3.5205 no .
C6 H12A 3.1656 no .
C6 H12B 2.7784 no .
C6 H26 3.5516 no 2_555
C7 H26 3.1414 no 2_555
C7 H31B 3.3361 no 2_555
C8 H6 3.2361 no .
C8 H13 3.3364 no .
C8 H14A 3.4607 no .
C8 H14B 2.9419 no .
C8 H15A 2.8049 no .
C8 H15B 3.2353 no .
C8 H31C 3.3412 no 2_555
C9 H3 3.5803 no .
C9 H7 3.2487 no .
C9 H14A 2.7055 no .
C9 H14B 2.7373 no .
C9 H14C 3.3718 no .
C9 H15A 2.7606 no .
C9 H15B 2.7096 no .
C9 H15C 3.3843 no .
C10 H6 2.6908 no .
C11 H6 3.2203 no .
C11 H12A 3.3500 no .
C11 H12B 2.7068 no .
C11 H12C 2.6801 no .
C11 H14C 3.5451 no 2_555
C11 H30B 3.1396 no 2_555
C12 H6 2.7837 no .
C12 H11A 2.6869 no .
C12 H11B 2.7029 no .
C12 H11C 3.3488 no .
C13 H8 2.6952 no .
C14 H8 3.1004 no .
C14 H11C 3.4391 no 2_555
C14 H15A 2.7086 no .
C14 H15B 3.3568 no .
C14 H15C 2.6986 no .
C14 H32A 3.3651 no 2_555
C15 H8 2.8568 no .
C15 H14A 3.3615 no .
C15 H14B 2.7104 no .
C15 H14C 2.6846 no .
C21 H23A 2.8905 no .
C21 H23A 2.8905 no 2_555
C21 H23B 3.0588 no .
C21 H23B 3.0588 no 2_555
C21 H30A 3.2553 no .
C21 H30A 3.2553 no 2_555
C21 H30B 3.0082 no .
C21 H30B 3.0082 no 2_555
C21 H32A 3.1969 no .
C21 H32A 3.1969 no 2_555
C23 H30A 3.0051 no .
C23 H32B 3.0494 no .
C24 H14A 3.5089 no 2_555
C24 H23A 2.8491 no .
C24 H23B 2.7751 no .
C24 H26 3.2506 no .
C24 H28 3.2449 no .
C24 H30A 2.7293 no .
C24 H30B 2.8203 no .
C24 H30C 3.3118 no .
C24 H32A 2.7477 no .
C24 H32B 2.8033 no .
C24 H32C 3.3074 no .
C25 H23A 3.2857 no .
C26 H7 3.3677 no 2_555
C26 H28 3.2373 no .
C26 H30A 3.1923 no .
C26 H30B 3.0969 no .
C26 H30C 2.5688 no .
C26 H31A 3.0945 no .
C26 H31B 2.5505 no .
C26 H31C 3.1658 no .
C27 H7 3.5639 no 2_555
C27 H8 3.3096 no 2_555
C28 H14A 3.5886 no 2_555
C28 H14B 3.0114 no 2_555
C28 H26 3.2355 no .
C28 H31A 2.8014 no .
C28 H31B 3.2917 no .
C28 H31C 2.7063 no .
C28 H32A 3.1507 no .
C28 H32B 3.1257 no .
C28 H32C 2.5450 no .
C29 H14A 3.1830 no 2_555
C29 H14B 3.2463 no 2_555
C29 H23B 3.1639 no .
C30 H11B 3.5209 no 2_555
C30 H11C 3.4545 no 2_555
C30 H23A 3.2007 no .
C30 H26 2.6767 no .
C31 H7 3.2878 no 2_555
C31 H8 3.2287 no 2_555
C31 H26 2.6542 no .
C31 H28 2.6488 no .
C32 H14A 3.3074 no 2_555
C32 H14B 3.5154 no 2_555
C32 H23B 3.1283 no .
C32 H28 2.6577 no .
C41 H43 3.2053 no .
C41 H43 3.2053 no 2_556
C41 H50 3.2340 no .
C41 H50 3.2340 no 2_556
C41 H51B 2.8503 no .
C41 H51B 2.8503 no 2_556
C41 H53 2.7272 no .
C41 H53 2.7272 no 2_556
C41 H54A 3.5047 no .
C41 H54A 3.5047 no 2_556
C43 H50 2.6304 no .
C43 H50 3.4105 no 2_556
C43 H53 2.9919 no .
C43 H53 3.5503 no 2_556
C44 H43 2.8397 no .
C44 H46 3.2377 no .
C44 H48 3.2182 no .
C44 H50 2.6061 no .
C44 H51B 3.0831 no .
C44 H53 2.5773 no .
C44 H54A 3.5175 no .
C44 H55B 3.4883 no .
C45 H43 3.4511 no .
C45 H47 3.2741 no .
C45 H51A 2.7667 no .
C45 H51B 2.6440 no .
C45 H51C 3.3428 no .
C45 H52A 2.6701 no .
C45 H52B 2.7758 no .
C45 H52C 3.3489 no .
C46 H48 3.2182 no .
C46 H50 3.2844 no .
C46 H51A 3.2095 no .
C46 H52A 2.9946 no .
C46 H52B 2.7929 no .
C46 H68 3.2530 no 2_556
C47 H68 3.3449 no 2_556
C47 H72A 3.5796 no 2_556
C47 H72C 3.3466 no 2_556
C48 H46 3.2171 no .
C48 H53 3.3221 no .
C48 H54A 3.3717 no .
C48 H54B 2.8764 no .
C48 H55A 2.7741 no .
C48 H55B 3.3617 no .
C48 H72A 3.2629 no 2_556
C48 H72C 3.4740 no 2_556
C49 H47 3.2556 no .
C49 H54A 2.7123 no .
C49 H54B 2.7436 no .
C49 H54C 3.3675 no .
C49 H55A 2.6739 no .
C49 H55B 2.7034 no .
C49 H55C 3.3464 no .
C49 H72A 3.4172 no 2_556
C50 H43 3.5519 no .
C50 H46 2.6938 no .
C51 H46 3.4135 no .
C51 H52A 3.3496 no .
C51 H52B 2.6766 no .
C51 H52C 2.7044 no .
C51 H53 3.2396 no 2_556
C51 H54A 3.5925 no 2_556
C51 H54C 3.3859 no 2_556
C52 H46 2.6636 no .
C52 H51A 2.6851 no .
C52 H51B 3.3442 no .
C52 H51C 2.7085 no .
C53 H48 2.6686 no .
C53 H51B 3.4210 no 2_556
C54 H48 2.9785 no .
C54 H51B 3.2032 no 2_556
C54 H51C 3.5024 no 2_556
C54 H55A 2.7417 no .
C54 H55B 3.3347 no .
C54 H55C 2.6340 no .
C54 H70B 3.1046 no .
C54 H72A 3.3776 no 2_556
C55 H48 2.9254 no .
C55 H54A 3.3396 no .
C55 H54B 2.6966 no .
C55 H54C 2.6712 no .
C61 H63A 3.0780 no .
C61 H63A 3.0780 no 2_556
C61 H63B 2.9617 no .
C61 H63B 2.9617 no 2_556
C61 H70B 3.1786 no .
C61 H70B 3.1786 no 2_556
C61 H72A 2.9542 no .
C61 H72A 2.9542 no 2_556
C61 H72B 3.2743 no .
C61 H72B 3.2743 no 2_556
C63 H70A 3.1415 no .
C63 H72B 3.0367 no .
C64 H63A 2.8134 no .
C64 H63B 2.8654 no .
C64 H66 3.2370 no .
C64 H68 3.2314 no .
C64 H70A 2.8467 no .
C64 H70B 2.7799 no .
C64 H70C 3.3391 no .
C64 H72A 2.8140 no .
C64 H72B 2.7237 no .
C64 H72C 3.3037 no .
C65 H51A 3.4660 no 2_556
C65 H63A 3.2267 no .
C66 H51A 2.9085 no 2_556
C66 H68 3.1984 no .
C66 H70A 3.1461 no .
C66 H70B 3.1830 no .
C66 H70C 2.5843 no .
C66 H71A 3.2551 no .
C66 H71B 2.8768 no .
C66 H71C 2.6237 no .
C67 H51A 2.7702 no 2_556
C68 H46 3.5166 no 2_556
C68 H51A 3.2075 no 2_556
C68 H66 3.1990 no .
C68 H71A 2.5421 no .
C68 H71B 2.9801 no .
C68 H71C 3.1872 no .
C68 H72A 3.0916 no .
C68 H72B 3.1799 no .
C68 H72C 2.5624 no .
C69 H63B 3.3246 no .
C70 H54A 3.3153 no .
C70 H63A 3.1861 no .
C70 H66 2.6814 no .
C71 H51A 3.1637 no 2_556
C71 H66 2.6323 no .
C71 H68 2.6066 no .
C72 H63B 3.2508 no .
C72 H68 2.6624 no .
C82 H84A 2.9192 no .
C82 H84B 3.1523 no .
C82 H85A 2.8461 no .
C82 H85B 3.1263 no .
C83 H85A 3.0427 no .
C83 H85B 3.0708 no .
C84 H82A 3.2106 no .
C84 H82B 2.8124 no .
C85 H82A 3.1702 no .
C85 H82B 2.7604 no .
C85 H83A 2.9294 no .
C85 H83B 3.1607 no .
C87 H89A 3.1582 no .
C87 H89B 2.9274 no .
C87 H90A 2.9658 no .
C87 H90B 3.0427 no .
C88 H90A 3.1001 no .
C88 H90B 3.0000 no .
C89 H87A 3.1770 no .
C89 H87B 2.8928 no .
C90 H87A 3.1047 no .
C90 H87B 2.8843 no .
C90 H88A 3.1572 no .
C90 H88B 2.9260 no .
H3 H3 2.4741 no 2_555
H3 H10 2.9360 no .
H3 H13 3.2629 no .
H6 H7 2.3214 no .
H6 H11B 2.7882 no .
H6 H12A 3.0601 no .
H6 H12B 2.2565 no .
H7 H8 2.3028 no .
H7 H26 2.9466 no 2_555
H7 H31B 2.7080 no 2_555
H7 H31C 3.2566 no 2_555
H8 H14A 3.5584 no .
H8 H14B 2.6117 no .
H8 H15A 2.3246 no .
H8 H15B 3.1903 no .
H8 H31B 3.3199 no 2_555
H8 H31C 2.6632 no 2_555
H10 H11A 2.3368 no .
H10 H11B 2.8571 no .
H10 H11C 2.3618 no .
H10 H12A 2.3515 no .
H10 H12B 2.8522 no .
H10 H12C 2.3345 no .
H10 H13 3.0390 no 2_555
H11A H12A 3.5745 no .
H11A H12B 2.9883 no .
H11A H12C 2.4915 no .
H11A H13 3.5404 no 2_555
H11A H14A 3.5324 no 2_555
H11A H14C 3.0035 no 2_555
H11B H12A 3.5993 no .
H11B H12B 2.5375 no .
H11B H12C 2.9726 no .
H11B H30B 2.8770 no 2_555
H11B H30C 3.2653 no 2_555
H11C H12B 3.5986 no .
H11C H12C 3.5710 no .
H11C H13 3.4378 no 2_555
H11C H14A 2.9148 no 2_555
H11C H14C 3.1833 no 2_555
H11C H30B 2.5302 no 2_555
H13 H14A 2.3544 no .
H13 H14B 2.8570 no .
H13 H14C 2.3471 no .
H13 H15A 2.8765 no .
H13 H15B 2.3841 no .
H13 H15C 2.3651 no .
H14A H15C 3.5875 no .
H14A H32A 2.7584 no 2_555
H14A H32C 3.5242 no 2_555
H14B H15A 2.5388 no .
H14B H15C 2.9963 no .
H14B H28 2.9818 no 2_555
H14B H32A 3.3448 no 2_555
H14B H32C 3.3514 no 2_555
H14C H15A 2.9731 no .
H14C H15B 3.5764 no .
H14C H15C 2.5003 no .
H14C H32A 3.4854 no 2_555
H23A H23A 2.8140 no 2_555
H23A H23B 2.2392 no 2_555
H23A H30A 2.4411 no .
H23B H23B 2.6668 no 2_555
H23B H32A 3.4344 no .
H23B H32B 2.4558 no .
H26 H30A 3.4103 no .
H26 H30B 3.2561 no .
H26 H30C 2.3602 no .
H26 H31A 3.2550 no .
H26 H31B 2.3312 no .
H26 H31C 3.3720 no .
H28 H31A 2.7714 no .
H28 H31B 3.5752 no .
H28 H31C 2.6186 no .
H28 H32A 3.3470 no .
H28 H32B 3.2912 no .
H28 H32C 2.3226 no .
H30B H32A 3.4643 no 2_555
H43 H43 2.4775 no 2_556
H43 H50 2.7799 no .
H43 H53 3.4257 no .
H46 H47 2.3153 no .
H46 H50 3.5680 no .
H46 H51A 3.0759 no .
H46 H52A 2.7589 no .
H46 H52B 2.2194 no .
H46 H68 3.0874 no 2_556
H46 H71A 3.0890 no 2_556
H47 H48 2.2968 no .
H47 H68 3.2416 no 2_556
H47 H72C 3.3056 no 2_556
H48 H54A 3.3975 no .
H48 H54B 2.4667 no .
H48 H55A 2.3699 no .
H48 H55B 3.3903 no .
H48 H72A 3.4566 no 2_556
H48 H72C 3.5342 no 2_556
H50 H51A 2.8594 no .
H50 H51B 2.3822 no .
H50 H51C 2.3239 no .
H50 H52A 2.3595 no .
H50 H52B 2.8390 no .
H50 H52C 2.2972 no .
H50 H53 3.2751 no 2_556
H51A H52A 3.5742 no .
H51A H52B 2.4875 no .
H51A H52C 2.9841 no .
H51A H66 3.1885 no 2_556
H51A H71A 3.2935 no 2_556
H51A H71C 2.8644 no 2_556
H51B H52B 3.5639 no .
H51B H52C 3.5959 no .
H51B H53 2.7229 no 2_556
H51B H54A 2.8197 no 2_556
H51B H54C 2.9984 no 2_556
H51C H52B 2.9776 no .
H51C H52C 2.5426 no .
H51C H53 2.9964 no 2_556
H51C H54A 3.5350 no 2_556
H51C H54C 2.9024 no 2_556
H52B H71A 3.4279 no 2_556
H52B H71C 3.4866 no 2_556
H53 H54A 2.3447 no .
H53 H54B 2.8486 no .
H53 H54C 2.3347 no .
H53 H55A 2.8551 no .
H53 H55B 2.3223 no .
H53 H55C 2.3762 no .
H54A H55C 3.5340 no .
H54A H70B 2.4522 no .
H54A H70C 3.5614 no .
H54A H72A 2.7588 no 2_556
H54B H55A 2.5805 no .
H54B H55C 2.9112 no .
H54B H70B 3.2425 no .
H54B H72A 3.2104 no 2_556
H54C H55A 3.0346 no .
H54C H55B 3.5354 no .
H54C H55C 2.4373 no .
H54C H70B 3.1596 no .
H54C H70C 3.5924 no .
H63A H63A 2.7298 no 2_556
H63A H63B 2.2740 no 2_556
H63A H70A 2.5362 no .
H63A H70B 3.4414 no .
H63B H63B 2.8297 no 2_556
H63B H72B 2.4975 no .
H66 H70A 3.2972 no .
H66 H70B 3.3840 no .
H66 H70C 2.3614 no .
H66 H71A 3.5301 no .
H66 H71B 2.8996 no .
H66 H71C 2.4836 no .
H68 H71A 2.3287 no .
H68 H71B 3.0749 no .
H68 H71C 3.4201 no .
H68 H72A 3.2510 no .
H68 H72B 3.3892 no .
H68 H72C 2.3457 no .
H70B H72A 3.3076 no 2_556
H82A H83A 2.2572 no .
H82A H83B 2.5634 no .
H82B H83A 2.8423 no .
H82B H83B 2.2588 no .
H82B H84A 3.0452 no .
H82B H85A 2.9462 no .
H83A H84A 2.7984 no .
H83A H84B 2.2171 no .
H83A H85B 3.3686 no .
H83B H84A 2.2163 no .
H83B H84B 2.6334 no .
H84A H85A 2.1911 no .
H84A H85B 2.7077 no .
H84B H85A 2.7280 no .
H84B H85B 2.1913 no .
H87A H88A 2.6013 no .
H87A H88B 2.2191 no .
H87B H88A 2.2167 no .
H87B H88B 2.8059 no .
H87B H89B 3.1369 no .
H87B H90A 3.2415 no .
H88A H89A 2.6338 no .
H88A H89B 2.2166 no .
H88B H89A 2.2163 no .
H88B H89B 2.7980 no .
H88B H90B 3.2725 no .
H89A H90A 2.6747 no .
H89A H90B 2.1879 no .
H89B H90A 2.1894 no .
H89B H90B 2.7473 no .
F1 H6 3.0690 no .
F1 H7 2.6187 no .
F1 H26 2.8535 no 2_555
F1 H31B 3.0720 no 2_555
F1 H63A 3.4808 no 3_666
F1 H63A 2.5508 no 4_564
F1 H63B 3.5150 no 3_666
F1 H63B 2.8563 no 4_564
F1 H89A 3.5294 no 2_655
F1 H89B 2.5967 no .
F1 H89B 2.9662 no 2_655
F2 H6 2.5331 no 2_655
F2 H7 3.5944 no .
F2 H7 3.5177 no 2_655
F2 H12B 3.3569 no 2_655
F2 H43 3.2597 no 3_656
F2 H43 2.4252 no 4_554
F2 H89A 3.2409 no .
F2 H89B 2.6063 no .
F2 H90A 3.1080 no .
F3 H3 2.5157 no 1_565
F3 H3 3.3156 no 2_565
F3 H46 2.4826 no 3_666
F3 H47 3.3256 no 3_666
F3 H52B 3.4077 no 3_666
F3 H71A 2.8383 no 4_564
F3 H82A 2.8510 no 3_666
F3 H82B 3.5168 no 3_666
F4 H23A 3.5316 no .
F4 H23A 2.6451 no 2_555
F4 H23B 2.8001 no .
F4 H23B 3.0008 no 2_555
F4 H46 3.2669 no 3_666
F4 H47 2.5380 no 3_666
F4 H68 2.9776 no 4_564
F4 H71A 3.4545 no 3_566
F4 H71A 3.3878 no 4_564
F4 H82A 2.9998 no 4_464
O81 H10 3.5384 no 4_555
O81 H13 3.5227 no 3_656
O81 H15B 3.4967 no 3_656
O81 H15C 3.4083 no 3_656
O81 H47 3.4460 no 2_656
O86 H48 3.2182 no 2_656
O86 H54B 3.3792 no 2_656
O86 H72C 3.6000 no 1_655
O86 H83A 3.1364 no .
C3 H52A 3.5330 no 3_656
C4 H52A 2.8629 no 3_656
C5 H52A 3.0878 no 3_656
C6 H43 3.3823 no 3_656
C6 H52A 3.2665 no 3_656
C7 H52A 3.2699 no 3_656
C7 H83B 3.1435 no .
C7 H84A 3.4105 no .
C8 H52A 3.0854 no 3_656
C8 H52C 3.4536 no 3_656
C8 H83B 3.0806 no .
C8 H84A 3.5841 no .
C9 H52A 2.8674 no 3_656
C9 H52C 3.5955 no 3_656
C11 H89A 3.5948 no 2_655
C12 H55B 3.1693 no 3_656
C12 H55C 3.2415 no 1_554
C12 H85B 3.3917 no 4_454
C13 H85A 3.5113 no 3_656
C14 H66 3.3664 no 2_556
C14 H71C 3.5588 no 2_556
C15 H15B 3.5572 no 3_656
C15 H51C 3.4722 no .
C15 H52C 3.1739 no .
C15 H52C 3.3671 no 3_656
C15 H85A 2.8302 no 3_656
C23 H68 3.1823 no 3_566
C23 H71B 3.5647 no 3_566
C26 H63A 3.5030 no 3_566
C26 H63B 3.5128 no 3_566
C28 H28 3.3144 no 3_565
C28 H32C 3.5383 no 3_565
C29 H71B 3.2137 no 3_566
C30 H72B 3.3708 no 3_566
C30 H89A 3.4695 no 1_455
C31 H32C 3.3536 no 3_565
C31 H70A 3.3285 no 3_566
C31 H83B 3.1731 no 2_555
C31 H87B 3.4548 no 2_555
C32 H28 3.5855 no 3_565
C32 H31A 3.1441 no 3_565
C32 H66 3.2450 no 1_554
C32 H70C 3.4019 no 1_554
C32 H71B 3.2225 no 3_566
C44 H12A 2.9595 no 3_656
C45 H12A 3.0082 no 3_656
C46 H3 3.4185 no 3_656
C46 H12A 3.0825 no 3_656
C47 H12A 3.1522 no 3_656
C48 H12A 3.1041 no 3_656
C49 H12A 3.0361 no 3_656
C50 H84A 3.2937 no 3_656
C51 H15C 3.2558 no .
C51 H85A 3.3998 no 3_656
C52 H3 3.5515 no 3_656
C52 H15B 2.9631 no 3_656
C52 H15C 3.2518 no .
C52 H84A 3.2592 no 3_656
C54 H11A 3.4730 no 1_556
C54 H90B 3.5305 no 2_656
C55 H12C 3.0136 no 1_556
C55 H12C 3.5719 no 3_656
C55 H55A 3.1909 no 3_657
C55 H55B 3.2836 no 3_657
C55 H84B 3.2021 no 4_455
C55 H85B 2.8555 no 4_455
C63 H26 3.1791 no 3_566
C63 H88A 3.2529 no 3_666
C63 H88A 3.2292 no 4_465
C63 H89B 3.5435 no 3_666
C63 H89B 3.5564 no 4_465
C65 H31A 3.4247 no 3_566
C66 H32C 3.1529 no 1_556
C68 H23A 3.1975 no 3_566
C68 H23B 3.5202 no 3_566
C70 H31A 3.2014 no 3_566
C70 H32C 3.5157 no 1_556
C70 H87B 3.0310 no 4_465
C70 H88A 2.9377 no 4_465
C71 H23B 3.1399 no 3_566
C71 H28 3.4087 no 1_556
C71 H32B 3.5425 no 3_566
C72 H30A 3.3322 no 3_566
C72 H30C 3.5498 no 3_566
C82 H47 3.5750 no 2_656
C83 H7 3.4441 no .
C83 H8 3.3239 no .
C83 H31C 3.3349 no 2_555
C83 H90A 3.0146 no .
C84 H50 3.4892 no 3_656
C84 H52C 3.4105 no 3_656
C84 H55B 3.5498 no 4_554
C84 H55C 3.3581 no 4_554
C84 H90A 3.4574 no .
C85 H12C 3.4206 no 4_555
C85 H15C 2.9481 no 3_656
C85 H51C 3.2468 no 3_656
C85 H52C 3.5235 no 3_656
C85 H55C 2.8756 no 4_554
C87 H70A 2.9598 no 4_564
C87 H88B 3.4868 no 3_766
C88 H30C 3.5705 no 1_655
C88 H63A 3.4203 no 4_564
C88 H63B 3.1899 no 3_666
C88 H70A 2.9405 no 4_564
C88 H72B 3.2827 no 3_666
C88 H87A 3.3759 no 3_766
C89 H11B 3.4630 no 2_655
C89 H30C 3.3921 no 1_655
C89 H63A 3.5289 no 4_564
C89 H63B 3.2281 no 3_666
C90 H48 3.4857 no 2_656
C90 H54B 3.3941 no 2_656
C90 H83A 3.0360 no .
B1 H6 3.3627 no .
B1 H6 3.3627 no 2_655
B1 H7 3.4016 no .
B1 H7 3.4016 no 2_655
B1 H43 3.4190 no 3_656
B1 H43 3.4190 no 4_554
B1 H63A 3.5138 no 3_666
B1 H63A 3.5138 no 4_564
B1 H89B 2.8251 no .
B1 H89B 2.8251 no 2_655
B2 H3 3.5115 no 1_565
B2 H3 3.5115 no 2_565
B2 H23B 3.3620 no .
B2 H23B 3.3620 no 2_555
B2 H46 3.4121 no 3_666
B2 H46 3.4121 no 4_464
B2 H47 3.3540 no 3_666
B2 H47 3.3540 no 4_464
B2 H71A 3.3818 no 3_566
B2 H71A 3.3818 no 4_564
B2 H82A 3.4760 no 3_666
B2 H82A 3.4760 no 4_464
H3 F3 2.5157 no 1_545
H3 F3 3.3156 no 2_545
H3 C46 3.4185 no 3_656
H3 C52 3.5515 no 3_656
H3 B2 3.5115 no 1_545
H3 H46 2.8726 no 3_656
H3 H52A 2.9521 no 3_656
H3 H52B 3.2462 no 3_656
H6 F1 3.0690 no .
H6 F2 2.5331 no 2_655
H6 B1 3.3627 no .
H6 H43 2.8416 no 3_656
H6 H89A 3.2623 no 2_655
H7 F1 2.6187 no .
H7 F2 3.5944 no .
H7 F2 3.5177 no 2_655
H7 C83 3.4441 no .
H7 B1 3.4016 no .
H7 H83B 2.6046 no .
H7 H84A 3.0967 no .
H8 C83 3.3239 no .
H8 H52C 3.5877 no 3_656
H8 H71C 3.5788 no 2_556
H8 H82B 3.0889 no .
H8 H83B 2.4772 no .
H8 H84A 3.4193 no .
H10 O81 3.5384 no 4_454
H10 H85B 3.3608 no 4_454
H11A C54 3.4730 no 1_554
H11A H54B 3.4226 no 1_554
H11A H54C 2.6988 no 1_554
H11A H55C 3.1223 no 1_554
H11A H85B 3.2726 no 4_454
H11B C89 3.4630 no 2_655
H11B H89A 2.6164 no 2_655
H11B H90B 2.9214 no 2_655
H12A C44 2.9595 no 3_656
H12A C45 3.0082 no 3_656
H12A C46 3.0825 no 3_656
H12A C47 3.1522 no 3_656
H12A C48 3.1041 no 3_656
H12A C49 3.0361 no 3_656
H12A H43 3.3170 no 3_656
H12A H52A 3.4860 no 3_656
H12A H55B 3.1673 no 3_656
H12B F2 3.3569 no 2_655
H12B H43 3.0068 no 3_656
H12B H55A 3.5168 no 1_554
H12B H55B 2.9024 no 3_656
H12B H55C 3.5210 no 1_554
H12B H90B 3.3295 no 2_655
H12C C55 3.0136 no 1_554
H12C C55 3.5719 no 3_656
H12C C85 3.4206 no 4_454
H12C H55A 2.9276 no 1_554
H12C H55A 3.3823 no 3_656
H12C H55B 3.4875 no 1_554
H12C H55B 2.9066 no 3_656
H12C H55C 2.2945 no 1_554
H12C H85B 2.5309 no 4_454
H13 O81 3.5227 no 3_656
H13 H85A 3.1878 no 3_656
H14B H66 2.8507 no 2_556
H14B H71C 2.7525 no 2_556
H14C H51A 3.5339 no .
H14C H51C 3.2016 no .
H14C H66 3.0568 no 2_556
H14C H71C 3.5934 no 2_556
H14C H85A 3.5255 no 3_656
H15A H15B 3.3493 no 3_656
H15A H52B 3.2094 no .
H15A H52C 3.2027 no .
H15A H52C 3.3642 no 3_656
H15A H71C 3.0144 no 2_556
H15A H82B 2.7882 no .
H15A H85A 3.5861 no 3_656
H15B O81 3.4967 no 3_656
H15B C15 3.5572 no 3_656
H15B C52 2.9631 no 3_656
H15B H15A 3.3493 no 3_656
H15B H15B 3.1196 no 3_656
H15B H52A 2.8945 no 3_656
H15B H52B 2.9026 no 3_656
H15B H52C 3.2858 no .
H15B H52C 2.5948 no 3_656
H15B H82B 3.2494 no 3_656
H15B H85A 2.9658 no 3_656
H15C O81 3.4083 no 3_656
H15C C51 3.2558 no .
H15C C52 3.2518 no .
H15C C85 2.9481 no 3_656
H15C H51A 3.2286 no .
H15C H51C 2.5583 no .
H15C H52B 3.2177 no .
H15C H52C 2.5534 no .
H15C H85A 2.0082 no 3_656
H15C H85B 3.4692 no 3_656
H23A F4 3.5316 no .
H23A F4 2.6451 no 2_555
H23A C68 3.1975 no 3_566
H23A H68 2.5315 no 3_566
H23A H71A 3.5780 no 3_566
H23A H72C 3.3906 no 3_566
H23B F4 2.8001 no .
H23B F4 3.0008 no 2_555
H23B C68 3.5202 no 3_566
H23B C71 3.1399 no 3_566
H23B B2 3.3620 no .
H23B H68 2.9858 no 3_566
H23B H71A 2.8304 no 3_566
H23B H71B 2.7154 no 3_566
H26 F1 2.8535 no 2_555
H26 C63 3.1791 no 3_566
H26 H63A 2.7837 no 3_566
H26 H63B 2.7591 no 3_566
H28 C28 3.3144 no 3_565
H28 C32 3.5855 no 3_565
H28 C71 3.4087 no 1_554
H28 H28 2.7349 no 3_565
H28 H32B 3.5517 no 3_565
H28 H32C 3.0322 no 3_565
H28 H66 2.9880 no 1_554
H28 H71B 2.8479 no 1_554
H28 H71C 3.2061 no 1_554
H30A C72 3.3322 no 3_566
H30A H68 3.5091 no 3_566
H30A H72B 3.0465 no 3_566
H30A H72C 2.9732 no 3_566
H30B H89A 3.5370 no 1_455
H30C C72 3.5498 no 3_566
H30C C88 3.5705 no 1_455
H30C C89 3.3921 no 1_455
H30C H63B 3.0234 no 3_566
H30C H72B 2.8797 no 3_566
H30C H88B 3.0768 no 1_455
H30C H89A 2.6040 no 1_455
H31A C32 3.1441 no 3_565
H31A C65 3.4247 no 3_566
H31A C70 3.2014 no 3_566
H31A H32B 2.8963 no 3_565
H31A H32C 2.5294 no 3_565
H31A H66 3.4909 no 3_566
H31A H70A 2.6769 no 3_566
H31A H70C 3.1532 no 3_566
H31A H87B 2.8738 no 2_555
H31B F1 3.0720 no 2_555
H31B H63A 2.9999 no 3_566
H31B H70A 3.1729 no 3_566
H31B H83B 2.9203 no 2_555
H31B H87B 3.2219 no 2_555
H31B H89B 3.4168 no 2_555
H31C C83 3.3349 no 2_555
H31C H32B 3.4589 no 3_565
H31C H32C 3.5978 no 3_565
H31C H71B 3.0853 no 1_554
H31C H71C 3.3318 no 1_554
H31C H83A 3.4709 no 2_555
H31C H83B 2.5483 no 2_555
H32A H66 3.3853 no 1_554
H32A H70C 3.1314 no 1_554
H32B C71 3.5425 no 3_566
H32B H28 3.5517 no 3_565
H32B H31A 2.8963 no 3_565
H32B H31C 3.4589 no 3_565
H32B H71B 2.5991 no 3_566
H32C C28 3.5383 no 3_565
H32C C31 3.3536 no 3_565
H32C C66 3.1529 no 1_554
H32C C70 3.5157 no 1_554
H32C H28 3.0322 no 3_565
H32C H31A 2.5294 no 3_565
H32C H31C 3.5978 no 3_565
H32C H66 2.3941 no 1_554
H32C H70C 2.8333 no 1_554
H32C H71B 3.4686 no 3_566
H43 F2 3.2597 no 3_656
H43 F2 2.4252 no 4_455
H43 C6 3.3823 no 3_656
H43 B1 3.4190 no 3_656
H43 H6 2.8416 no 3_656
H43 H12A 3.3170 no 3_656
H43 H12B 3.0068 no 3_656
H46 F3 2.4826 no 3_666
H46 F4 3.2669 no 3_666
H46 B2 3.4121 no 3_666
H46 H3 2.8726 no 3_656
H47 F3 3.3256 no 3_666
H47 F4 2.5380 no 3_666
H47 O81 3.4460 no 2_656
H47 C82 3.5750 no 2_656
H47 B2 3.3540 no 3_666
H47 H82A 2.9595 no 2_656
H47 H83A 3.5458 no 2_656
H48 O86 3.2182 no 2_656
H48 C90 3.4857 no 2_656
H48 H83A 3.2742 no 2_656
H48 H90A 3.4937 no 2_656
H48 H90B 3.1506 no 2_656
H50 C84 3.4892 no 3_656
H50 H84A 2.6271 no 3_656
H50 H85A 3.5821 no 3_656
H51A H14C 3.5339 no .
H51A H15C 3.2286 no .
H51C C15 3.4722 no .
H51C C85 3.2468 no 3_656
H51C H14C 3.2016 no .
H51C H15C 2.5583 no .
H51C H84A 3.2105 no 3_656
H51C H85A 2.4843 no 3_656
H51C H85B 3.3717 no 3_656
H52A C3 3.5330 no 3_656
H52A C4 2.8629 no 3_656
H52A C5 3.0878 no 3_656
H52A C6 3.2665 no 3_656
H52A C7 3.2699 no 3_656
H52A C8 3.0854 no 3_656
H52A C9 2.8674 no 3_656
H52A H3 2.9521 no 3_656
H52A H12A 3.4860 no 3_656
H52A H15B 2.8945 no 3_656
H52A H84A 3.5017 no 3_656
H52B F3 3.4077 no 3_666
H52B H3 3.2462 no 3_656
H52B H15A 3.2094 no .
H52B H15B 2.9026 no 3_656
H52B H15C 3.2177 no .
H52B H82B 3.4422 no .
H52C C8 3.4536 no 3_656
H52C C9 3.5955 no 3_656
H52C C15 3.1739 no .
H52C C15 3.3671 no 3_656
H52C C84 3.4105 no 3_656
H52C C85 3.5235 no 3_656
H52C H8 3.5877 no 3_656
H52C H15A 3.2027 no .
H52C H15A 3.3642 no 3_656
H52C H15B 3.2858 no .
H52C H15B 2.5948 no 3_656
H52C H15C 2.5534 no .
H52C H84A 2.6098 no 3_656
H52C H85A 2.8120 no 3_656
H53 H84B 3.3668 no 4_455
H53 H85B 3.4660 no 4_455
H54B O86 3.3792 no 2_656
H54B C90 3.3941 no 2_656
H54B H11A 3.4226 no 1_556
H54B H90B 2.6194 no 2_656
H54C H11A 2.6988 no 1_556
H54C H85B 3.4251 no 4_455
H55A C55 3.1909 no 3_657
H55A H12B 3.5168 no 1_556
H55A H12C 2.9276 no 1_556
H55A H12C 3.3823 no 3_656
H55A H55A 3.0517 no 3_657
H55A H55B 2.7116 no 3_657
H55A H55C 3.3005 no 3_657
H55A H85B 3.5282 no 4_455
H55A H90B 3.2162 no 2_656
H55B C12 3.1693 no 3_656
H55B C55 3.2836 no 3_657
H55B C84 3.5498 no 4_455
H55B H12A 3.1673 no 3_656
H55B H12B 2.9024 no 3_656
H55B H12C 3.4875 no 1_556
H55B H12C 2.9066 no 3_656
H55B H55A 2.7116 no 3_657
H55B H55B 3.2426 no 3_657
H55B H55C 3.3903 no 3_657
H55B H84B 2.7137 no 4_455
H55B H85B 3.0294 no 4_455
H55C C12 3.2415 no 1_556
H55C C84 3.3581 no 4_455
H55C C85 2.8756 no 4_455
H55C H11A 3.1223 no 1_556
H55C H12B 3.5210 no 1_556
H55C H12C 2.2945 no 1_556
H55C H55A 3.3005 no 3_657
H55C H55B 3.3903 no 3_657
H55C H84B 2.8900 no 4_455
H55C H85A 3.2637 no 4_455
H55C H85B 1.9720 no 4_455
H63A F1 3.4808 no 3_666
H63A F1 2.5508 no 4_465
H63A C26 3.5030 no 3_566
H63A C88 3.4203 no 4_465
H63A C89 3.5289 no 4_465
H63A B1 3.5138 no 3_666
H63A H26 2.7837 no 3_566
H63A H31B 2.9999 no 3_566
H63A H88A 2.6183 no 4_465
H63A H89B 2.8136 no 4_465
H63B F1 3.5150 no 3_666
H63B F1 2.8563 no 4_465
H63B C26 3.5128 no 3_566
H63B C88 3.1899 no 3_666
H63B C89 3.2281 no 3_666
H63B H26 2.7591 no 3_566
H63B H30C 3.0234 no 3_566
H63B H88A 2.5758 no 3_666
H63B H88B 3.4131 no 3_666
H63B H89A 3.2039 no 3_666
H63B H89B 2.8481 no 3_666
H66 C14 3.3664 no 2_556
H66 C32 3.2450 no 1_556
H66 H14B 2.8507 no 2_556
H66 H14C 3.0568 no 2_556
H66 H28 2.9880 no 1_556
H66 H31A 3.4909 no 3_566
H66 H32A 3.3853 no 1_556
H66 H32C 2.3941 no 1_556
H68 F4 2.9776 no 4_465
H68 C23 3.1823 no 3_566
H68 H23A 2.5315 no 3_566
H68 H23B 2.9858 no 3_566
H68 H30A 3.5091 no 3_566
H70A C31 3.3285 no 3_566
H70A C87 2.9598 no 4_465
H70A C88 2.9405 no 4_465
H70A H31A 2.6769 no 3_566
H70A H31B 3.1729 no 3_566
H70A H87A 3.3512 no 4_465
H70A H87B 2.2960 no 4_465
H70A H88A 2.2001 no 4_465
H70B H87B 3.4383 no 4_465
H70B H88A 2.8543 no 4_465
H70C C32 3.4019 no 1_556
H70C H31A 3.1532 no 3_566
H70C H32A 3.1314 no 1_556
H70C H32C 2.8333 no 1_556
H70C H87B 2.9960 no 4_465
H70C H88A 3.5008 no 4_465
H71A F3 2.8383 no 4_465
H71A F4 3.4545 no 3_566
H71A F4 3.3878 no 4_465
H71A B2 3.3818 no 3_566
H71A H23A 3.5780 no 3_566
H71A H23B 2.8304 no 3_566
H71A H82A 3.2323 no 2_556
H71A H82B 3.4326 no 2_556
H71B C23 3.5647 no 3_566
H71B C29 3.2137 no 3_566
H71B C32 3.2225 no 3_566
H71B H23B 2.7154 no 3_566
H71B H28 2.8479 no 1_556
H71B H31C 3.0853 no 1_556
H71B H32B 2.5991 no 3_566
H71B H32C 3.4686 no 3_566
H71C C14 3.5588 no 2_556
H71C H8 3.5788 no 2_556
H71C H14B 2.7525 no 2_556
H71C H14C 3.5934 no 2_556
H71C H15A 3.0144 no 2_556
H71C H28 3.2061 no 1_556
H71C H31C 3.3318 no 1_556
H71C H82B 3.3068 no 2_556
H72B C30 3.3708 no 3_566
H72B C88 3.2827 no 3_666
H72B H30A 3.0465 no 3_566
H72B H30C 2.8797 no 3_566
H72B H88A 2.8235 no 3_666
H72B H88B 2.8613 no 3_666
H72C O86 3.6000 no 1_455
H72C H23A 3.3906 no 3_566
H72C H30A 2.9732 no 3_566
H82A F3 2.8510 no 3_666
H82A F4 2.9998 no 4_565
H82A B2 3.4760 no 3_666
H82A H47 2.9595 no 2_656
H82A H71A 3.2323 no 2_556
H82B F3 3.5168 no 3_666
H82B H8 3.0889 no .
H82B H15A 2.7882 no .
H82B H15B 3.2494 no 3_656
H82B H52B 3.4422 no .
H82B H71A 3.4326 no 2_556
H82B H71C 3.3068 no 2_556
H83A O86 3.1364 no .
H83A C90 3.0360 no .
H83A H31C 3.4709 no 2_555
H83A H47 3.5458 no 2_656
H83A H48 3.2742 no 2_656
H83A H90A 2.2517 no .
H83A H90B 3.5010 no .
H83B C7 3.1435 no .
H83B C8 3.0806 no .
H83B C31 3.1731 no 2_555
H83B H7 2.6046 no .
H83B H8 2.4772 no .
H83B H31B 2.9203 no 2_555
H83B H31C 2.5483 no 2_555
H83B H90A 3.1723 no .
H84A C7 3.4105 no .
H84A C8 3.5841 no .
H84A C50 3.2937 no 3_656
H84A C52 3.2592 no 3_656
H84A H7 3.0967 no .
H84A H8 3.4193 no .
H84A H50 2.6271 no 3_656
H84A H51C 3.2105 no 3_656
H84A H52A 3.5017 no 3_656
H84A H52C 2.6098 no 3_656
H84B C55 3.2021 no 4_554
H84B H53 3.3668 no 4_554
H84B H55B 2.7137 no 4_554
H84B H55C 2.8900 no 4_554
H84B H90A 2.9427 no .
H85A C13 3.5113 no 3_656
H85A C15 2.8302 no 3_656
H85A C51 3.3998 no 3_656
H85A H13 3.1878 no 3_656
H85A H14C 3.5255 no 3_656
H85A H15A 3.5861 no 3_656
H85A H15B 2.9658 no 3_656
H85A H15C 2.0082 no 3_656
H85A H50 3.5821 no 3_656
H85A H51C 2.4843 no 3_656
H85A H52C 2.8120 no 3_656
H85A H55C 3.2637 no 4_554
H85B C12 3.3917 no 4_555
H85B C55 2.8555 no 4_554
H85B H10 3.3608 no 4_555
H85B H11A 3.2726 no 4_555
H85B H12C 2.5309 no 4_555
H85B H15C 3.4692 no 3_656
H85B H51C 3.3717 no 3_656
H85B H53 3.4660 no 4_554
H85B H54C 3.4251 no 4_554
H85B H55A 3.5282 no 4_554
H85B H55B 3.0294 no 4_554
H85B H55C 1.9720 no 4_554
H87A C88 3.3759 no 3_766
H87A H70A 3.3512 no 4_564
H87A H87A 3.0195 no 3_766
H87A H88B 2.5124 no 3_766
H87B C31 3.4548 no 2_555
H87B C70 3.0310 no 4_564
H87B H31A 2.8738 no 2_555
H87B H31B 3.2219 no 2_555
H87B H70A 2.2960 no 4_564
H87B H70B 3.4383 no 4_564
H87B H70C 2.9960 no 4_564
H88A C63 3.2529 no 3_666
H88A C63 3.2292 no 4_564
H88A C70 2.9377 no 4_564
H88A H63A 2.6183 no 4_564
H88A H63B 2.5758 no 3_666
H88A H70A 2.2001 no 4_564
H88A H70B 2.8543 no 4_564
H88A H70C 3.5008 no 4_564
H88A H72B 2.8235 no 3_666
H88B C87 3.4868 no 3_766
H88B H30C 3.0768 no 1_655
H88B H63B 3.4131 no 3_666
H88B H72B 2.8613 no 3_666
H88B H87A 2.5124 no 3_766
H89A F1 3.5294 no 2_655
H89A F2 3.2409 no .
H89A C11 3.5948 no 2_655
H89A C30 3.4695 no 1_655
H89A H6 3.2623 no 2_655
H89A H11B 2.6164 no 2_655
H89A H30B 3.5370 no 1_655
H89A H30C 2.6040 no 1_655
H89A H63B 3.2039 no 3_666
H89B F1 2.5967 no .
H89B F1 2.9662 no 2_655
H89B F2 2.6063 no .
H89B C63 3.5435 no 3_666
H89B C63 3.5564 no 4_564
H89B B1 2.8251 no .
H89B H31B 3.4168 no 2_555
H89B H63A 2.8136 no 4_564
H89B H63B 2.8481 no 3_666
H90A F2 3.1080 no .
H90A C83 3.0146 no .
H90A C84 3.4574 no .
H90A H48 3.4937 no 2_656
H90A H83A 2.2517 no .
H90A H83B 3.1723 no .
H90A H84B 2.9427 no .
H90B C54 3.5305 no 2_656
H90B H11B 2.9214 no 2_655
H90B H12B 3.3295 no 2_655
H90B H48 3.1506 no 2_656
H90B H54B 2.6194 no 2_656
H90B H55A 3.2162 no 2_656
H90B H83A 3.5010 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_3
_geom_torsion_site_symmetry_4
C82 O81 C85 C84 22.1(17) no . .
C85 O81 C82 C83 -33.1(16) no . .
C87 O86 C90 C89 6(5) no . .
C90 O86 C87 C88 -17(5) no . .
C1 N2 C3 C3 -1.2(6) no . 2_555
C3 N2 C1 Ag1 -179.6(3) no . .
C3 N2 C1 N2 0.4(5) no . 2_555
C1 N2 C4 C5 -93.9(5) no . .
C1 N2 C4 C9 86.8(5) no . .
C4 N2 C1 Ag1 -0.8(6) no . .
C4 N2 C1 N2 179.2(4) no . 2_555
C3 N2 C4 C5 84.7(6) no . .
C3 N2 C4 C9 -94.6(6) no . .
C4 N2 C3 C3 -179.9(5) no . 2_555
C21 N22 C23 C23 14.5(7) no . 2_555
C23 N22 C21 Ag1 174.1(4) no . .
C23 N22 C21 N22 -5.9(6) no . 2_555
C21 N22 C24 C25 80.4(8) no . .
C21 N22 C24 C29 -103.9(7) no . .
C24 N22 C21 Ag1 3.3(8) no . .
C24 N22 C21 N22 -176.7(6) no . 2_555
C23 N22 C24 C25 -89.6(7) no . .
C23 N22 C24 C29 86.0(8) no . .
C24 N22 C23 C23 -174.0(6) no . 2_555
C41 N42 C43 C43 0.6(6) no . 2_556
C43 N42 C41 Ag41 179.8(4) no . .
C43 N42 C41 N42 -0.2(5) no . 2_556
C41 N42 C44 C45 -98.6(5) no . .
C41 N42 C44 C49 80.3(6) no . .
C44 N42 C41 Ag41 -0.1(6) no . .
C44 N42 C41 N42 179.9(4) no . 2_556
C43 N42 C44 C45 81.6(7) no . .
C43 N42 C44 C49 -99.5(7) no . .
C44 N42 C43 C43 -179.6(5) no . 2_556
C61 N62 C63 C63 -10.3(8) no . 2_556
C63 N62 C61 Ag41 -175.8(5) no . .
C63 N62 C61 N62 4.2(7) no . 2_556
C61 N62 C64 C65 99.8(7) no . .
C61 N62 C64 C69 -80.2(7) no . .
C64 N62 C61 Ag41 -2.0(8) no . .
C64 N62 C61 N62 178.0(6) no . 2_556
C63 N62 C64 C65 -87.0(8) no . .
C63 N62 C64 C69 93.1(8) no . .
C64 N62 C63 C63 175.7(6) no . 2_556
N2 C3 C3 N2 1.3(7) no 2_555 2_555
N2 C4 C5 C6 180.0(4) no . .
N2 C4 C5 C10 -0.2(7) no . .
N2 C4 C9 C8 -179.2(4) no . .
N2 C4 C9 C13 -0.3(7) no . .
C5 C4 C9 C8 1.5(8) no . .
C5 C4 C9 C13 -179.6(5) no . .
C9 C4 C5 C6 -0.7(8) no . .
C9 C4 C5 C10 179.1(5) no . .
C4 C5 C6 C7 -0.2(8) no . .
C4 C5 C10 C11 102.2(6) no . .
C4 C5 C10 C12 -133.1(6) no . .
C6 C5 C10 C11 -78.0(7) no . .
C6 C5 C10 C12 46.8(8) no . .
C10 C5 C6 C7 -180.0(5) no . .
C5 C6 C7 C8 0.2(9) no . .
C6 C7 C8 C9 0.6(9) no . .
C7 C8 C9 C4 -1.5(8) no . .
C7 C8 C9 C13 179.7(5) no . .
C4 C9 C13 C14 -108.8(5) no . .
C4 C9 C13 C15 128.0(5) no . .
C8 C9 C13 C14 70.1(6) no . .
C8 C9 C13 C15 -53.2(7) no . .
N22 C23 C23 N22 -16.2(8) no 2_555 2_555
N22 C24 C25 C26 177.3(5) no . .
N22 C24 C25 C30 -4.0(8) no . .
N22 C24 C29 C28 -176.5(4) no . .
N22 C24 C29 C32 5.9(8) no . .
C25 C24 C29 C28 -1.0(8) no . .
C25 C24 C29 C32 -178.6(5) no . .
C29 C24 C25 C26 1.8(8) no . .
C29 C24 C25 C30 -179.5(5) no . .
C24 C25 C26 C27 -1.6(9) no . .
C30 C25 C26 C27 179.7(6) no . .
C25 C26 C27 C28 0.7(9) no . .
C25 C26 C27 C31 179.5(5) no . .
C26 C27 C28 C29 0.1(9) no . .
C31 C27 C28 C29 -178.6(6) no . .
C27 C28 C29 C24 0.0(9) no . .
C27 C28 C29 C32 177.6(5) no . .
N42 C43 C43 N42 -0.7(7) no 2_556 2_556
N42 C44 C45 C46 178.0(4) no . .
N42 C44 C45 C50 0.2(7) no . .
N42 C44 C49 C48 -178.4(4) no . .
N42 C44 C49 C53 2.2(8) no . .
C45 C44 C49 C48 0.4(8) no . .
C45 C44 C49 C53 -179.0(5) no . .
C49 C44 C45 C46 -0.7(8) no . .
C49 C44 C45 C50 -178.6(5) no . .
C44 C45 C46 C47 -0.0(8) no . .
C44 C45 C50 C51 88.0(6) no . .
C44 C45 C50 C52 -146.6(5) no . .
C46 C45 C50 C51 -89.7(7) no . .
C46 C45 C50 C52 35.7(8) no . .
C50 C45 C46 C47 177.8(5) no . .
C45 C46 C47 C48 1.1(10) no . .
C46 C47 C48 C49 -1.5(11) no . .
C47 C48 C49 C44 0.7(10) no . .
C47 C48 C49 C53 -179.8(6) no . .
C44 C49 C53 C54 -118.2(6) no . .
C44 C49 C53 C55 117.7(6) no . .
C48 C49 C53 C54 62.3(7) no . .
C48 C49 C53 C55 -61.7(8) no . .
N62 C63 C63 N62 11.1(9) no 2_556 2_556
N62 C64 C65 C66 178.5(5) no . .
N62 C64 C65 C70 -3.7(9) no . .
N62 C64 C69 C68 -179.5(5) no . .
N62 C64 C69 C72 1.2(9) no . .
C65 C64 C69 C68 0.6(9) no . .
C65 C64 C69 C72 -178.7(5) no . .
C69 C64 C65 C66 -1.6(9) no . .
C69 C64 C65 C70 176.2(5) no . .
C64 C65 C66 C67 1.9(9) no . .
C70 C65 C66 C67 -176.0(6) no . .
C65 C66 C67 C68 -1.1(10) no . .
C65 C66 C67 C71 177.0(6) no . .
C66 C67 C68 C69 -0.0(10) no . .
C71 C67 C68 C69 -178.2(6) no . .
C67 C68 C69 C64 0.3(9) no . .
C67 C68 C69 C72 179.6(6) no . .
O81 C82 C83 C84 30.9(17) no . .
C82 C83 C84 C85 -17.7(19) no . .
C83 C84 C85 O81 -2.1(19) no . .
O86 C87 C88 C89 22(4) no . .
C87 C88 C89 C90 -18(4) no . .
C88 C89 C90 O86 8(5) no . .
