#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:59:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179461 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/58/4335837.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_4335837
loop_
_publ_author_name
'Wataru Kosaka'
'Naoto Yamamoto'
'Hitoshi Miyasaka'
_publ_section_title
;
 Axial-Site Modifications of Paddlewheel Diruthenium(II, II) Complexes
 Supported by Hydrogen Bonding
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9908
_journal_page_last               9914
_journal_paper_doi               10.1021/ic401030r
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C54 H62 F4 N6 O12 Ru2'
_chemical_formula_sum            'C54 H62 F4 N6 O12 Ru2'
_chemical_formula_weight         1265.25
_space_group_IT_number           2
_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                90.996(4)
_cell_angle_beta                 103.295(7)
_cell_angle_gamma                102.179(6)
_cell_formula_units_Z            2
_cell_length_a                   12.005(5)
_cell_length_b                   15.175(6)
_cell_length_c                   15.328(6)
_cell_measurement_reflns_used    8773
_cell_measurement_temperature    113
_cell_measurement_theta_max      30.93
_cell_measurement_theta_min      1.97
_cell_volume                     2650.0(18)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17008
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       block
_exptl_crystal_F_000             1296.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.970
_refine_diff_density_min         -1.830
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     807
_refine_ls_number_reflns         8988
_refine_ls_number_restraints     253
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0697P)²+13.2587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1763
_reflns_number_gt                8192
_reflns_number_total             8992
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic401030r_si_001.cif
_cod_data_source_block           Ru2(o-F)(diaminopyridine)2
_cod_original_cell_volume        2650.0(16)
_cod_database_code               4335837
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ru1 Ru 0.41235(3) 1.01672(2) 0.46464(2) 0.00940(15) Uani 1.0 2 d .
Ru2 Ru 0.59011(3) 0.49231(2) 0.04093(2) 0.00952(15) Uani 1.0 2 d .
F1 F 0.5848(3) 0.7123(2) 0.3950(3) 0.0262(8) Uani 1.0 2 d .
F2 F 0.5051(3) 0.8060(3) 0.7592(3) 0.0435(11) Uani 1.0 2 d .
F3 F 0.4874(3) 0.6169(3) -0.3023(3) 0.0437(11) Uani 1.0 2 d .
F4 F 0.3638(3) 0.7779(3) 0.0683(3) 0.0289(8) Uani 1.0 2 d .
O1 O 0.3741(3) 0.9018(3) 0.3816(3) 0.0145(8) Uani 1.0 2 d .
O2 O 0.5452(3) 0.8681(3) 0.4494(3) 0.0151(8) Uani 1.0 2 d .
O3 O 0.3323(3) 0.9376(3) 0.5515(3) 0.0139(7) Uani 1.0 2 d .
O4 O 0.5043(3) 0.9067(3) 0.6211(3) 0.0136(7) Uani 1.0 2 d .
O5 O 0.6673(3) 0.5579(3) -0.0539(3) 0.0145(8) Uani 1.0 2 d .
O6 O 0.4922(3) 0.5722(3) -0.1347(3) 0.0139(7) Uani 1.0 2 d .
O7 O 0.6120(3) 0.6177(3) 0.1050(3) 0.0160(8) Uani 1.0 2 d .
O8 O 0.4353(3) 0.6327(3) 0.0256(3) 0.0145(8) Uani 1.0 2 d .
O9 O -0.0634(4) 0.8254(3) 0.3646(3) 0.0321(8) Uani 1.0 2 d .
O10 O 0.1982(5) 0.4872(4) 0.5482(4) 0.0514(10) Uani 1.0 2 d .
O11 O 1.0075(4) 0.6887(3) 0.0372(3) 0.0326(8) Uani 1.0 2 d .
O12 O 0.8082(6) 0.9229(4) -0.0398(4) 0.0540(10) Uani 1.0 2 d .
N1 N 0.2312(4) 1.0556(3) 0.3888(3) 0.0126(9) Uani 1.0 2 d .
N2 N 0.2690(4) 1.0337(4) 0.2484(3) 0.0222(10) Uani 1.0 2 d .
N3 N 0.1969(5) 1.0877(4) 0.5269(4) 0.0218(10) Uani 1.0 2 d .
N4 N 0.7774(4) 0.4736(3) 0.1276(3) 0.0115(9) Uani 1.0 2 d .
N5 N 0.7298(4) 0.5181(4) 0.2581(3) 0.0205(10) Uani 1.0 2 d .
N6 N 0.8250(4) 0.4224(3) 0.0005(3) 0.0189(10) Uani 1.0 2 d .
C1 C 0.4469(5) 0.8498(4) 0.3930(4) 0.0147(11) Uani 1.0 2 d .
C2 C 0.4106(4) 0.7644(4) 0.3361(4) 0.0122(10) Uani 1.0 2 d .
C3 C 0.4779(5) 0.6989(4) 0.3378(4) 0.0165(11) Uani 1.0 2 d .
C4 C 0.4395(5) 0.6201(4) 0.2829(4) 0.0205(12) Uani 1.0 2 d .
C5 C 0.3297(5) 0.6031(4) 0.2248(4) 0.0238(12) Uani 1.0 2 d .
C6 C 0.2591(5) 0.6665(4) 0.2208(4) 0.0205(12) Uani 1.0 2 d .
C7 C 0.3003(5) 0.7451(4) 0.2750(4) 0.0167(11) Uani 1.0 2 d .
C8 C 0.3946(5) 0.8987(3) 0.6107(4) 0.0129(10) Uani 1.0 2 d .
C9 C 0.3321(5) 0.8408(4) 0.6695(4) 0.0133(10) Uani 1.0 2 d .
C10 C 0.3868(5) 0.7957(4) 0.7397(4) 0.0224(12) Uani 1.0 2 d .
C11 C 0.3276(6) 0.7418(5) 0.7933(5) 0.0292(14) Uani 1.0 2 d .
C12 C 0.2068(6) 0.7308(4) 0.7767(5) 0.0277(13) Uani 1.0 2 d .
C13 C 0.1487(5) 0.7721(4) 0.7057(5) 0.0275(13) Uani 1.0 2 d .
C14 C 0.2103(5) 0.8257(4) 0.6537(4) 0.0211(12) Uani 1.0 2 d .
C15 C 0.1917(5) 1.0435(4) 0.2988(4) 0.0175(11) Uani 1.0 2 d .
C16 C 0.0733(5) 1.0383(4) 0.2544(4) 0.0219(12) Uani 1.0 2 d .
C17 C -0.0030(5) 1.0470(4) 0.3059(4) 0.0233(12) Uani 1.0 2 d .
C18 C 0.0354(5) 1.0639(4) 0.3978(4) 0.0204(11) Uani 1.0 2 d .
C19 C 0.1545(5) 1.0699(4) 0.4369(4) 0.0175(11) Uani 1.0 2 d .
C20 C 0.6028(5) 0.5841(3) -0.1218(4) 0.0125(10) Uani 1.0 2 d .
C21 C 0.6628(5) 0.6329(4) -0.1874(4) 0.0145(10) Uani 1.0 2 d .
C22 C 0.6047(5) 0.6495(4) -0.2728(4) 0.0233(12) Uani 1.0 2 d .
C23 C 0.6628(5) 0.6975(5) -0.3312(4) 0.0284(13) Uani 1.0 2 d .
C24 C 0.7826(5) 0.7296(4) -0.3052(4) 0.0236(12) Uani 1.0 2 d .
C25 C 0.8436(5) 0.7119(4) -0.2212(4) 0.0236(12) Uani 1.0 2 d .
C26 C 0.7849(5) 0.6641(4) -0.1633(4) 0.0188(11) Uani 1.0 2 d .
C27 C 0.5321(5) 0.6606(4) 0.0849(4) 0.0150(11) Uani 1.0 2 d .
C28 C 0.5529(5) 0.7513(4) 0.1327(4) 0.0150(10) Uani 1.0 2 d .
C29 C 0.4701(5) 0.8049(4) 0.1247(4) 0.0200(11) Uani 1.0 2 d .
C30 C 0.4932(6) 0.8865(4) 0.1736(4) 0.0291(14) Uani 1.0 2 d .
C31 C 0.6027(6) 0.9177(4) 0.2309(4) 0.0296(14) Uani 1.0 2 d .
C32 C 0.6874(6) 0.8676(4) 0.2395(4) 0.0274(13) Uani 1.0 2 d .
C33 C 0.6618(5) 0.7854(4) 0.1917(4) 0.0207(11) Uani 1.0 2 d .
C34 C 0.8135(5) 0.4997(4) 0.2174(4) 0.0163(11) Uani 1.0 2 d .
C35 C 0.9283(5) 0.5083(4) 0.2672(4) 0.0228(12) Uani 1.0 2 d .
C36 C 1.0098(5) 0.4888(4) 0.2238(4) 0.0235(12) Uani 1.0 2 d .
C37 C 0.9774(5) 0.4618(4) 0.1337(4) 0.0197(11) Uani 1.0 2 d .
C38 C 0.8601(5) 0.4523(3) 0.0884(4) 0.0129(10) Uani 1.0 2 d .
C39 C -0.1131(6) 0.7344(4) 0.3806(5) 0.0326(9) Uani 1.0 2 d .
C40 C -0.0159(6) 0.7070(5) 0.4502(5) 0.0326(9) Uani 1.0 2 d .
C41 C 0.0634(6) 0.8386(5) 0.3864(5) 0.0322(9) Uani 1.0 2 d .
C42 C 0.0915(6) 0.7495(4) 0.4170(5) 0.0319(9) Uani 1.0 2 d .
C43 C 0.313(3) 0.500(3) 0.432(3) 0.0544(14) Uani 0.2800 2 d .
C44 C 0.2483(8) 0.4477(6) 0.4863(6) 0.0543(11) Uani 1.0 2 d .
C45 C 0.3056(8) 0.6056(6) 0.4828(6) 0.0552(12) Uani 1.0 2 d .
C46 C 0.2187(8) 0.5823(6) 0.5395(6) 0.0537(11) Uani 1.0 2 d .
C47 C 0.9323(6) 0.6944(4) 0.0969(5) 0.0334(9) Uani 1.0 2 d .
C48 C 0.959(3) 0.792(3) 0.136(3) 0.0342(11) Uani 0.3000 2 d .
C49 C 1.0608(6) 0.8399(5) 0.0988(5) 0.0355(9) Uani 1.0 2 d .
C50 C 1.0557(6) 0.7786(4) 0.0180(5) 0.0341(9) Uani 1.0 2 d .
C51 C 0.6976(8) 0.8601(6) -0.0533(6) 0.0528(11) Uani 1.0 2 d .
C52 C 0.6122(8) 0.9184(6) -0.0437(6) 0.0548(12) Uani 1.0 2 d .
C53 C 0.6903(8) 1.0012(6) 0.0162(6) 0.0569(12) Uani 1.0 2 d .
C54 C 0.8097(8) 0.9822(6) 0.0338(6) 0.0562(12) Uani 1.0 2 d .
C55 C 0.3538(12) 0.5216(9) 0.4815(9) 0.0543(12) Uani 0.7200 2 d .
C56 C 0.930(3) 0.7923(19) 0.116(2) 0.0341(11) Uani 0.3000 2 d .
C57 C 0.9917(17) 0.7780(13) 0.1525(14) 0.0341(11) Uani 0.4000 2 d .
H2A H 0.3427 1.0354 0.2748 0.0267 Uiso 1.0 2 calc R
H2B H 0.2450 1.0257 0.1895 0.0267 Uiso 1.0 2 calc R
H3A H 0.2617 1.0916 0.5520 0.0143 Uiso 1.0 2 calc R
H3B H 0.1414 1.1010 0.5564 0.0334 Uiso 1.0 2 calc R
H4 H 0.4881 0.5779 0.2851 0.0246 Uiso 1.0 2 calc R
H5A H 0.6572 0.5129 0.2266 0.0246 Uiso 1.0 2 calc R
H5B H 0.7486 0.5352 0.3158 0.0246 Uiso 1.0 2 calc R
H5 H 0.2991 0.5506 0.1855 0.0276 Uiso 1.0 2 calc R
H6A H 0.7514 0.4175 -0.0287 0.0226 Uiso 1.0 2 calc R
H6B H 0.8757 0.4079 -0.0274 0.0226 Uiso 1.0 2 calc R
H6 H 0.1834 0.6520 0.1840 0.0130 Uiso 1.0 2 calc R
H7 H 0.2550 0.7913 0.2727 0.0032 Uiso 1.0 2 calc R
H11 H 0.3717 0.7142 0.8439 0.0765 Uiso 1.0 2 calc R
H12 H 0.1648 0.6952 0.8171 0.0503 Uiso 1.0 2 calc R
H13 H 0.0624 0.7621 0.6928 0.0244 Uiso 1.0 2 calc R
H14 H 0.1699 0.8615 0.6049 0.0333 Uiso 1.0 2 calc R
H16 H 0.0527 1.0272 0.1940 0.0175 Uiso 1.0 2 calc R
H17 H -0.0736 1.0435 0.2797 0.0058 Uiso 1.0 2 calc R
H18 H -0.0049 1.0698 0.4389 0.0322 Uiso 1.0 2 calc R
H23 H 0.6203 0.7082 -0.3889 0.0340 Uiso 1.0 2 calc R
H24 H 0.8231 0.7636 -0.3444 0.0283 Uiso 1.0 2 calc R
H25 H 0.9265 0.7328 -0.2035 0.0283 Uiso 1.0 2 calc R
H26 H 0.8280 0.6523 -0.1062 0.0225 Uiso 1.0 2 calc R
H30 H 0.4346 0.9209 0.1681 0.0349 Uiso 1.0 2 calc R
H31 H 0.6196 0.9741 0.2645 0.0356 Uiso 1.0 2 calc R
H32 H 0.7629 0.8897 0.2782 0.0328 Uiso 1.0 2 calc R
H33 H 0.7201 0.7506 0.1991 0.0248 Uiso 1.0 2 calc R
H35 H 0.9499 0.5270 0.3294 0.0273 Uiso 1.0 2 calc R
H36 H 1.0856 0.4876 0.2491 0.0201 Uiso 1.0 2 calc R
H37 H 1.0336 0.4499 0.1031 0.0237 Uiso 1.0 2 calc R
H39A H -0.1179 0.6975 0.3251 0.0390 Uiso 1.0 2 calc R
H39B H -0.1855 0.7371 0.4002 0.0284 Uiso 1.0 2 calc R
H40A H -0.0274 0.6402 0.4545 0.0371 Uiso 1.0 2 calc R
H40B H -0.0191 0.7284 0.5143 0.0378 Uiso 1.0 2 calc R
H41A H 0.0825 0.8580 0.3290 0.1017 Uiso 1.0 2 calc R
H41B H 0.0983 0.8855 0.4441 0.0583 Uiso 1.0 2 calc R
H42A H 0.1003 0.7120 0.3667 0.0383 Uiso 1.0 2 calc R
H42B H 0.1638 0.7592 0.4659 0.0383 Uiso 1.0 2 calc R
H46A H 0.2500 0.6151 0.5994 0.0644 Uiso 1.0 2 calc R
H46B H 0.1445 0.5996 0.5107 0.0644 Uiso 1.0 2 calc R
H50A H 1.0056 0.7960 -0.0367 0.0409 Uiso 1.0 2 calc R
H50B H 1.1354 0.7829 0.0083 0.0409 Uiso 1.0 2 calc R
H51A H 0.7003 0.8148 -0.0076 0.0633 Uiso 1.0 2 calc R
H51B H 0.6753 0.8284 -0.1139 0.0633 Uiso 1.0 2 calc R
H52A H 0.5512 0.8861 -0.0147 0.0658 Uiso 1.0 2 calc R
H52B H 0.5738 0.9364 -0.1029 0.0658 Uiso 1.0 2 calc R
H53A H 0.6876 1.0574 -0.0153 0.0683 Uiso 1.0 2 calc R
H53B H 0.6655 1.0070 0.0729 0.0683 Uiso 1.0 2 calc R
H54A H 0.8697 1.0388 0.0370 0.0674 Uiso 1.0 2 calc R
H54B H 0.8274 0.9531 0.0911 0.0674 Uiso 1.0 2 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru Ru -1.2594 0.8363
;
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)
;
N N 0.0061 0.0033
;
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)
;
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)
;
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
Ru1 Ru1 O1 89.80(10) yes 2_676 .
Ru1 Ru1 O2 88.71(10) yes 2_676 2_676
Ru1 Ru1 O3 88.94(10) yes 2_676 .
Ru1 Ru1 O4 89.55(10) yes 2_676 2_676
Ru1 Ru1 N1 178.37(10) yes 2_676 .
O1 Ru1 O2 178.48(14) yes . 2_676
O1 Ru1 O3 86.68(15) yes . .
O1 Ru1 O4 92.63(15) yes . 2_676
O1 Ru1 N1 90.87(14) yes . .
O2 Ru1 O3 93.05(15) yes 2_676 .
O2 Ru1 O4 87.61(15) yes 2_676 2_676
O2 Ru1 N1 90.63(14) yes 2_676 .
O3 Ru1 O4 178.34(15) yes . 2_676
O3 Ru1 N1 92.58(15) yes . .
O4 Ru1 N1 88.94(15) yes 2_676 .
Ru2 Ru2 O5 89.62(10) yes 2_665 .
Ru2 Ru2 O6 88.67(10) yes 2_665 2_665
Ru2 Ru2 O7 88.78(10) yes 2_665 .
Ru2 Ru2 O8 89.82(10) yes 2_665 2_665
Ru2 Ru2 N4 178.97(10) yes 2_665 .
O5 Ru2 O6 178.22(15) yes . 2_665
O5 Ru2 O7 87.40(15) yes . .
O5 Ru2 O8 92.26(15) yes . 2_665
O5 Ru2 N4 91.25(15) yes . .
O6 Ru2 O7 92.07(15) yes 2_665 .
O6 Ru2 O8 88.23(15) yes 2_665 2_665
O6 Ru2 N4 90.47(15) yes 2_665 .
O7 Ru2 O8 178.56(14) yes . 2_665
O7 Ru2 N4 91.82(14) yes . .
O8 Ru2 N4 89.59(14) yes 2_665 .
Ru1 O1 C1 118.7(3) yes . .
Ru1 O2 C1 119.0(4) yes 2_676 .
Ru1 O3 C8 118.8(4) yes . .
Ru1 O4 C8 118.9(4) yes 2_676 .
Ru2 O5 C20 119.0(4) yes . .
Ru2 O6 C20 119.3(3) yes 2_665 .
Ru2 O7 C27 119.3(3) yes . .
Ru2 O8 C27 117.3(4) yes 2_665 .
C39 O9 C41 108.7(5) yes . .
C44 O10 C46 108.7(7) yes . .
C47 O11 C50 107.8(5) yes . .
C51 O12 C54 104.0(7) yes . .
Ru1 N1 C15 121.4(4) yes . .
Ru1 N1 C19 119.4(4) yes . .
C15 N1 C19 117.4(5) yes . .
Ru2 N4 C34 120.7(4) yes . .
Ru2 N4 C38 122.2(3) yes . .
C34 N4 C38 116.1(4) yes . .
O1 C1 O2 123.6(5) yes . .
O1 C1 C2 116.4(4) yes . .
O2 C1 C2 120.0(5) yes . .
C1 C2 C3 125.2(4) yes . .
C1 C2 C7 118.8(5) yes . .
C3 C2 C7 116.1(5) yes . .
F1 C3 C2 119.6(5) yes . .
F1 C3 C4 117.8(5) yes . .
C2 C3 C4 122.6(5) yes . .
C3 C4 C5 119.5(6) yes . .
C4 C5 C6 120.0(5) yes . .
C5 C6 C7 119.5(5) yes . .
C2 C7 C6 122.4(6) yes . .
O3 C8 O4 123.8(5) yes . .
O3 C8 C9 116.5(5) yes . .
O4 C8 C9 119.6(5) yes . .
C8 C9 C10 124.3(5) yes . .
C8 C9 C14 119.9(5) yes . .
C10 C9 C14 115.7(5) yes . .
F2 C10 C9 119.6(6) yes . .
F2 C10 C11 116.8(6) yes . .
C9 C10 C11 123.6(6) yes . .
C10 C11 C12 118.6(6) yes . .
C11 C12 C13 119.5(6) yes . .
C12 C13 C14 120.5(6) yes . .
C9 C14 C13 122.0(6) yes . .
N1 C15 N2 118.5(5) yes . .
N1 C15 C16 123.0(6) yes . .
N2 C15 C16 118.5(5) yes . .
C15 C16 C17 117.7(6) yes . .
C16 C17 C18 121.0(5) yes . .
C17 C18 C19 118.1(6) yes . .
N1 C19 N3 117.0(5) yes . .
N1 C19 C18 122.6(5) yes . .
N3 C19 C18 120.4(6) yes . .
O5 C20 O6 123.4(5) yes . .
O5 C20 C21 117.0(5) yes . .
O6 C20 C21 119.6(5) yes . .
C20 C21 C22 123.8(5) yes . .
C20 C21 C26 119.1(5) yes . .
C22 C21 C26 117.1(5) yes . .
F3 C22 C21 120.1(5) yes . .
F3 C22 C23 117.6(5) yes . .
C21 C22 C23 122.2(5) yes . .
C22 C23 C24 119.7(6) yes . .
C23 C24 C25 119.4(6) yes . .
C24 C25 C26 120.5(5) yes . .
C21 C26 C25 121.0(5) yes . .
O7 C27 O8 124.7(5) yes . .
O7 C27 C28 117.1(4) yes . .
O8 C27 C28 118.1(5) yes . .
C27 C28 C29 124.9(5) yes . .
C27 C28 C33 118.5(5) yes . .
C29 C28 C33 116.7(5) yes . .
F4 C29 C28 120.5(5) yes . .
F4 C29 C30 117.5(6) yes . .
C28 C29 C30 122.0(5) yes . .
C29 C30 C31 119.2(7) yes . .
C30 C31 C32 120.5(6) yes . .
C31 C32 C33 119.5(5) yes . .
C28 C33 C32 122.1(6) yes . .
N4 C34 N5 116.5(5) yes . .
N4 C34 C35 123.6(6) yes . .
N5 C34 C35 119.9(5) yes . .
C34 C35 C36 118.2(5) yes . .
C35 C36 C37 120.4(5) yes . .
C36 C37 C38 118.4(6) yes . .
N4 C38 N6 117.1(5) yes . .
N4 C38 C37 123.2(5) yes . .
N6 C38 C37 119.6(6) yes . .
O9 C39 C40 104.2(5) yes . .
C39 C40 C42 101.3(6) yes . .
O9 C41 C42 106.8(5) yes . .
C40 C42 C41 101.8(6) yes . .
C44 C43 C45 93(2) yes . .
C44 C43 C55 81(3) yes . .
C45 C43 C55 56(3) yes . .
O10 C44 C43 122.4(16) yes . .
O10 C44 C55 102.8(8) yes . .
C43 C44 C55 32.4(13) yes . .
C43 C45 C46 105.9(13) yes . .
C43 C45 C55 27.0(11) yes . .
C46 C45 C55 103.0(9) yes . .
O10 C46 C45 107.8(8) yes . .
O11 C47 C48 108.2(13) yes . .
O11 C47 C56 110.2(13) yes . .
O11 C47 C57 103.1(10) yes . .
C48 C47 C56 15.2(15) yes . .
C48 C47 C57 19.2(14) yes . .
C56 C47 C57 34.5(13) yes . .
C47 C48 C49 105(3) yes . .
C47 C48 C57 73(4) yes . .
C49 C48 C57 79(5) yes . .
C48 C49 C50 103.7(13) yes . .
C48 C49 C56 13.5(15) yes . .
C48 C49 C57 19.2(15) yes . .
C50 C49 C56 97.7(11) yes . .
C50 C49 C57 102.7(9) yes . .
C56 C49 C57 31.8(13) yes . .
O11 C50 C49 106.7(6) yes . .
O12 C51 C52 104.2(7) yes . .
C51 C52 C53 103.6(7) yes . .
C52 C53 C54 103.8(8) yes . .
O12 C54 C53 105.7(7) yes . .
C43 C55 C44 67(3) yes . .
C43 C55 C45 97(3) yes . .
C44 C55 C45 102.0(10) yes . .
C47 C56 C49 98.1(18) yes . .
C47 C56 C57 70(3) yes . .
C49 C56 C57 64(2) yes . .
C47 C57 C48 87(4) yes . .
C47 C57 C49 108.4(15) yes . .
C47 C57 C56 76(3) yes . .
C48 C57 C49 82(5) yes . .
C48 C57 C56 12(4) yes . .
C49 C57 C56 84(3) yes . .
C15 N2 H2A 119.999 no . .
C15 N2 H2B 120.002 no . .
H2A N2 H2B 119.999 no . .
C19 N3 H3A 124.637 no . .
C19 N3 H3B 113.422 no . .
H3A N3 H3B 121.673 no . .
C34 N5 H5A 120.008 no . .
C34 N5 H5B 119.994 no . .
H5A N5 H5B 119.998 no . .
C38 N6 H6A 119.993 no . .
C38 N6 H6B 119.995 no . .
H6A N6 H6B 120.012 no . .
C3 C4 H4 120.281 no . .
C5 C4 H4 120.269 no . .
C4 C5 H5 123.075 no . .
C6 C5 H5 116.939 no . .
C5 C6 H6 118.582 no . .
C7 C6 H6 121.823 no . .
C2 C7 H7 115.810 no . .
C6 C7 H7 121.793 no . .
C10 C11 H11 119.843 no . .
C12 C11 H11 121.459 no . .
C11 C12 H12 118.779 no . .
C13 C12 H12 121.722 no . .
C12 C13 H13 119.049 no . .
C14 C13 H13 120.457 no . .
C9 C14 H14 116.186 no . .
C13 C14 H14 121.568 no . .
C15 C16 H16 117.813 no . .
C17 C16 H16 124.455 no . .
C16 C17 H17 117.865 no . .
C18 C17 H17 121.149 no . .
C17 C18 H18 129.966 no . .
C19 C18 H18 111.856 no . .
C22 C23 H23 120.146 no . .
C24 C23 H23 120.158 no . .
C23 C24 H24 120.281 no . .
C25 C24 H24 120.275 no . .
C24 C25 H25 119.749 no . .
C26 C25 H25 119.745 no . .
C21 C26 H26 119.514 no . .
C25 C26 H26 119.517 no . .
C29 C30 H30 120.394 no . .
C31 C30 H30 120.389 no . .
C30 C31 H31 119.764 no . .
C32 C31 H31 119.765 no . .
C31 C32 H32 120.263 no . .
C33 C32 H32 120.261 no . .
C28 C33 H33 118.940 no . .
C32 C33 H33 118.939 no . .
C34 C35 H35 120.926 no . .
C36 C35 H35 120.922 no . .
C35 C36 H36 126.956 no . .
C37 C36 H36 112.508 no . .
C36 C37 H37 120.786 no . .
C38 C37 H37 120.781 no . .
O9 C39 H39A 105.428 no . .
O9 C39 H39B 105.654 no . .
C40 C39 H39A 103.909 no . .
C40 C39 H39B 116.184 no . .
H39A C39 H39B 119.958 no . .
C39 C40 H40A 113.347 no . .
C39 C40 H40B 109.556 no . .
C42 C40 H40A 114.081 no . .
C42 C40 H40B 117.404 no . .
H40A C40 H40B 101.556 no . .
O9 C41 H41A 102.090 no . .
O9 C41 H41B 108.038 no . .
C42 C41 H41A 116.340 no . .
C42 C41 H41B 105.563 no . .
H41A C41 H41B 117.327 no . .
C40 C42 H42A 111.402 no . .
C40 C42 H42B 111.403 no . .
C41 C42 H42A 111.409 no . .
C41 C42 H42B 111.404 no . .
H42A C42 H42B 109.255 no . .
O10 C46 H46A 110.143 no . .
O10 C46 H46B 110.148 no . .
C45 C46 H46A 110.145 no . .
C45 C46 H46B 110.149 no . .
H46A C46 H46B 108.450 no . .
O11 C50 H50A 110.384 no . .
O11 C50 H50B 110.379 no . .
C49 C50 H50A 110.377 no . .
C49 C50 H50B 110.375 no . .
H50A C50 H50B 108.603 no . .
O12 C51 H51A 110.922 no . .
O12 C51 H51B 110.927 no . .
C52 C51 H51A 110.921 no . .
C52 C51 H51B 110.923 no . .
H51A C51 H51B 108.950 no . .
C51 C52 H52A 111.042 no . .
C51 C52 H52B 111.029 no . .
C53 C52 H52A 111.034 no . .
C53 C52 H52B 111.031 no . .
H52A C52 H52B 109.016 no . .
C52 C53 H53A 111.003 no . .
C52 C53 H53B 111.004 no . .
C54 C53 H53A 111.008 no . .
C54 C53 H53B 111.007 no . .
H53A C53 H53B 108.989 no . .
O12 C54 H54A 110.602 no . .
O12 C54 H54B 110.609 no . .
C53 C54 H54A 110.599 no . .
C53 C54 H54B 110.596 no . .
H54A C54 H54B 108.735 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
Ru1 Ru1 2.2983(9) yes 2_676
Ru1 O1 2.046(4) yes .
Ru1 O2 2.070(4) yes 2_676
Ru1 O3 2.072(4) yes .
Ru1 O4 2.060(4) yes 2_676
Ru1 N1 2.415(5) yes .
Ru2 Ru2 2.2988(9) yes 2_665
Ru2 O5 2.060(4) yes .
Ru2 O6 2.073(4) yes 2_665
Ru2 O7 2.063(4) yes .
Ru2 O8 2.068(4) yes 2_665
Ru2 N4 2.410(4) yes .
F1 C3 1.350(6) yes .
F2 C10 1.357(7) yes .
F3 C22 1.355(6) yes .
F4 C29 1.343(6) yes .
O1 C1 1.281(7) yes .
O2 C1 1.266(6) yes .
O3 C8 1.275(6) yes .
O4 C8 1.269(7) yes .
O5 C20 1.271(6) yes .
O6 C20 1.269(7) yes .
O7 C27 1.255(7) yes .
O8 C27 1.283(6) yes .
O9 C39 1.434(8) yes .
O9 C41 1.450(8) yes .
O10 C44 1.420(12) yes .
O10 C46 1.425(11) yes .
O11 C47 1.439(10) yes .
O11 C50 1.428(8) yes .
O12 C51 1.431(10) yes .
O12 C54 1.425(11) yes .
N1 C15 1.347(7) yes .
N1 C19 1.353(8) yes .
N2 C15 1.365(8) yes .
N3 C19 1.357(7) yes .
N4 C34 1.368(7) yes .
N4 C38 1.363(8) yes .
N5 C34 1.370(8) yes .
N6 C38 1.355(7) yes .
C1 C2 1.476(7) yes .
C2 C3 1.404(8) yes .
C2 C7 1.405(7) yes .
C3 C4 1.380(8) yes .
C4 C5 1.380(8) yes .
C5 C6 1.403(9) yes .
C6 C7 1.373(8) yes .
C8 C9 1.486(8) yes .
C9 C10 1.396(8) yes .
C9 C14 1.395(8) yes .
C10 C11 1.377(9) yes .
C11 C12 1.387(9) yes .
C12 C13 1.386(9) yes .
C13 C14 1.372(9) yes .
C15 C16 1.413(8) yes .
C16 C17 1.363(10) yes .
C17 C18 1.378(9) yes .
C18 C19 1.400(8) yes .
C20 C21 1.487(8) yes .
C21 C22 1.389(8) yes .
C21 C26 1.401(8) yes .
C22 C23 1.383(9) yes .
C23 C24 1.378(8) yes .
C24 C25 1.388(8) yes .
C25 C26 1.381(9) yes .
C27 C28 1.493(8) yes .
C28 C29 1.397(9) yes .
C28 C33 1.396(7) yes .
C29 C30 1.378(8) yes .
C30 C31 1.385(8) yes .
C31 C32 1.377(10) yes .
C32 C33 1.375(8) yes .
C34 C35 1.392(7) yes .
C35 C36 1.379(10) yes .
C36 C37 1.376(8) yes .
C37 C38 1.396(7) yes .
C39 C40 1.522(10) yes .
C40 C42 1.515(10) yes .
C41 C42 1.518(10) yes .
C43 C44 1.41(4) yes .
C43 C45 1.80(4) yes .
C43 C55 0.83(4) yes .
C44 C55 1.521(15) yes .
C45 C46 1.496(14) yes .
C45 C55 1.509(18) yes .
C47 C48 1.53(4) yes .
C47 C56 1.52(3) yes .
C47 C57 1.464(19) yes .
C48 C49 1.51(4) yes .
C48 C57 0.50(4) yes .
C49 C50 1.517(10) yes .
C49 C56 1.67(3) yes .
C49 C57 1.50(3) yes .
C51 C52 1.518(15) yes .
C52 C53 1.538(11) yes .
C53 C54 1.486(15) yes .
C56 C57 0.88(4) yes .
N2 H2A 0.880 no .
N2 H2B 0.880 no .
N3 H3A 0.773 no .
N3 H3B 0.939 no .
N5 H5A 0.880 no .
N5 H5B 0.880 no .
N6 H6A 0.880 no .
N6 H6B 0.880 no .
C4 H4 0.950 no .
C5 H5 0.945 no .
C6 H6 0.932 no .
C7 H7 0.970 no .
C11 H11 0.986 no .
C12 H12 0.984 no .
C13 H13 0.987 no .
C14 H14 1.024 no .
C16 H16 0.904 no .
C17 H17 0.841 no .
C18 H18 0.892 no .
C23 H23 0.950 no .
C24 H24 0.950 no .
C25 H25 0.950 no .
C26 H26 0.950 no .
C30 H30 0.950 no .
C31 H31 0.950 no .
C32 H32 0.950 no .
C33 H33 0.950 no .
C35 H35 0.950 no .
C36 H36 0.908 no .
C37 H37 0.950 no .
C39 H39A 0.994 no .
C39 H39B 0.991 no .
C40 H40A 0.998 no .
C40 H40B 1.042 no .
C41 H41A 0.992 no .
C41 H41B 1.070 no .
C42 H42A 0.990 no .
C42 H42B 0.990 no .
C46 H46A 0.990 no .
C46 H46B 0.990 no .
C50 H50A 0.990 no .
C50 H50B 0.990 no .
C51 H51A 0.990 no .
C51 H51B 0.990 no .
C52 H52A 0.990 no .
C52 H52B 0.990 no .
C53 H53A 0.990 no .
C53 H53B 0.990 no .
C54 H54A 0.990 no .
C54 H54B 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
Ru1 N2 3.408(5) no .
Ru1 N3 3.321(6) no .
Ru2 N5 3.340(4) no .
Ru2 N6 3.391(6) no .
F1 O2 2.665(6) no .
F1 N3 3.548(6) no 2_676
F1 C1 2.921(7) no .
F2 O4 2.632(6) no .
F2 N2 3.264(6) no 2_676
F2 C8 2.904(7) no .
F2 C12 3.596(8) no .
F3 O6 2.659(6) no .
F3 N5 3.173(6) no 2_665
F3 C20 2.897(6) no .
F4 O8 2.651(6) no .
F4 N6 3.372(5) no 2_665
F4 C27 2.934(7) no .
F4 C31 3.592(6) no .
O1 N2 3.130(6) no .
O1 C7 2.724(7) no .
O1 C8 3.464(7) no .
O1 C15 3.441(7) no .
O2 N3 2.960(7) no 2_676
O2 C3 2.917(7) no .
O2 C8 3.459(7) no .
O2 C19 3.542(6) no 2_676
O3 N3 3.046(7) no .
O3 C1 3.431(7) no .
O3 C14 2.754(7) no .
O3 C19 3.445(7) no .
O4 N2 2.937(5) no 2_676
O4 C1 3.462(7) no .
O4 C10 2.901(7) no .
O4 C15 3.485(6) no 2_676
O5 N6 3.079(7) no .
O5 C26 2.762(7) no .
O5 C27 3.483(7) no .
O5 C38 3.471(6) no .
O6 N5 2.934(5) no 2_665
O6 C22 2.901(7) no .
O6 C27 3.492(7) no .
O6 C27 3.592(7) no 2_665
O6 C34 3.520(6) no 2_665
O7 N5 3.048(6) no .
O7 C20 3.478(7) no .
O7 C33 2.734(7) no .
O7 C34 3.470(7) no .
O8 N6 2.989(6) no 2_665
O8 C20 3.515(7) no .
O8 C29 2.901(7) no .
O8 C38 3.527(6) no 2_665
N1 C17 2.780(7) no .
N2 C19 3.554(8) no .
N3 C15 3.532(8) no .
N4 C36 2.800(7) no .
N5 C38 3.557(8) no .
N6 C34 3.548(8) no .
C2 C5 2.816(7) no .
C3 C6 2.759(7) no .
C4 C7 2.767(9) no .
C9 C12 2.815(9) no .
C10 C13 2.729(8) no .
C11 C14 2.765(9) no .
C15 C18 2.730(9) no .
C16 C19 2.740(8) no .
C21 C24 2.806(9) no .
C22 C25 2.745(8) no .
C23 C26 2.766(8) no .
C28 C31 2.795(8) no .
C29 C32 2.756(8) no .
C30 C33 2.756(10) no .
C34 C37 2.732(9) no .
C35 C38 2.739(8) no .
F1 C33 3.579(7) no .
F2 F3 2.953(7) no 1_556
F2 C21 3.550(7) no 1_556
F2 C22 2.955(8) no 1_556
F2 C23 3.264(9) no 1_556
F2 C51 3.215(9) no 1_556
F2 C52 3.287(9) no 1_556
F3 F2 2.953(7) no 1_554
F3 C10 3.304(8) no 1_554
F3 C11 3.485(9) no 1_554
F3 C45 3.487(9) no 1_554
F3 C46 3.494(9) no 1_554
F3 C55 3.472(13) no 1_554
F4 C6 3.239(7) no .
F4 C7 3.445(7) no .
O5 C5 3.563(8) no 2_665
O8 C5 3.566(8) no .
O9 N3 3.020(8) no 2_576
O9 C17 3.466(7) no .
O9 C18 3.551(7) no .
O9 C32 3.354(8) no 1_455
O9 C57 3.55(3) no 1_455
O10 N5 2.903(7) no 2_666
O10 C35 3.512(9) no 2_666
O10 C39 3.569(9) no 2_566
O10 C40 3.284(8) no 2_566
O11 N6 3.026(8) no 2_765
O11 C26 3.534(7) no .
O11 C37 3.507(8) no 2_765
O12 N2 3.237(7) no 2_675
O12 C56 3.40(3) no .
N1 C24 3.545(7) no 2_675
N1 C41 3.473(7) no .
N2 O12 3.237(7) no 2_675
N2 C51 3.484(10) no 2_675
N3 O9 3.020(8) no 2_576
N3 C32 3.527(8) no 2_676
N3 C39 3.462(10) no 2_576
N4 C11 3.584(8) no 2_666
N4 C12 3.477(8) no 2_666
N4 C47 3.568(8) no .
N5 O10 2.903(7) no 2_666
N5 C46 3.465(10) no 2_666
N6 O11 3.026(8) no 2_765
N6 C5 3.497(7) no 2_665
N6 C6 3.469(7) no 2_665
C1 C30 3.566(9) no .
C1 C31 3.485(9) no .
C2 C29 3.513(8) no .
C2 C30 3.338(9) no .
C2 C31 3.593(8) no .
C2 C45 3.558(11) no .
C3 C28 3.523(8) no .
C3 C33 3.573(9) no .
C3 C45 3.494(11) no .
C4 C27 3.485(9) no .
C4 C28 3.402(8) no .
C4 C43 3.38(4) no .
C5 O5 3.563(8) no 2_665
C5 O8 3.566(8) no .
C5 N6 3.497(7) no 2_665
C5 C20 3.554(9) no 2_665
C5 C27 3.581(9) no .
C5 C43 3.59(4) no .
C6 F4 3.239(7) no .
C6 N6 3.469(7) no 2_665
C6 C29 3.546(9) no .
C6 C36 3.591(8) no 1_455
C7 F4 3.445(7) no .
C7 C29 3.426(9) no .
C7 C30 3.471(9) no .
C10 F3 3.304(8) no 1_556
C11 F3 3.485(9) no 1_556
C11 N4 3.584(8) no 2_666
C12 N4 3.477(8) no 2_666
C12 C34 3.460(8) no 2_666
C12 C38 3.558(8) no 2_666
C13 C17 3.540(9) no 2_576
C15 C24 3.389(8) no 2_675
C15 C41 3.594(9) no .
C16 C24 3.566(8) no 2_675
C17 O9 3.466(7) no .
C17 C13 3.540(9) no 2_576
C17 C41 3.591(9) no .
C18 O9 3.551(7) no .
C18 C41 3.509(9) no .
C19 C41 3.465(8) no .
C20 C5 3.554(9) no 2_665
C21 F2 3.550(7) no 1_554
C22 F2 2.955(8) no 1_554
C23 F2 3.264(9) no 1_554
C23 C43 3.44(4) no 2_665
C24 N1 3.545(7) no 2_675
C24 C15 3.389(8) no 2_675
C24 C16 3.566(8) no 2_675
C26 O11 3.534(7) no .
C27 C4 3.485(9) no .
C27 C5 3.581(9) no .
C28 C3 3.523(8) no .
C28 C4 3.402(8) no .
C29 C2 3.513(8) no .
C29 C6 3.546(9) no .
C29 C7 3.426(9) no .
C30 C1 3.566(9) no .
C30 C2 3.338(9) no .
C30 C7 3.471(9) no .
C31 C1 3.485(9) no .
C31 C2 3.593(8) no .
C32 O9 3.354(8) no 1_655
C32 N3 3.527(8) no 2_676
C33 F1 3.579(7) no .
C33 C3 3.573(9) no .
C34 C12 3.460(8) no 2_666
C35 O10 3.512(9) no 2_666
C36 C6 3.591(8) no 1_655
C37 O11 3.507(8) no 2_765
C38 C12 3.558(8) no 2_666
C38 C47 3.586(8) no .
C39 O10 3.569(9) no 2_566
C39 N3 3.462(10) no 2_576
C40 O10 3.284(8) no 2_566
C40 C44 3.579(11) no 2_566
C41 N1 3.473(7) no .
C41 C15 3.594(9) no .
C41 C17 3.591(9) no .
C41 C18 3.509(9) no .
C41 C19 3.465(8) no .
C41 C57 3.55(3) no 1_455
C42 C46 3.575(12) no .
C43 C4 3.38(4) no .
C43 C5 3.59(4) no .
C43 C23 3.44(4) no 2_665
C44 C40 3.579(11) no 2_566
C45 F3 3.487(9) no 1_556
C45 C2 3.558(11) no .
C45 C3 3.494(11) no .
C46 F3 3.494(9) no 1_556
C46 N5 3.465(10) no 2_666
C46 C42 3.575(12) no .
C47 N4 3.568(8) no .
C47 C38 3.586(8) no .
C51 F2 3.215(9) no 1_554
C51 N2 3.484(10) no 2_675
C52 F2 3.287(9) no 1_554
C55 F3 3.472(13) no 1_556
C56 O12 3.40(3) no .
C57 O9 3.55(3) no 1_655
C57 C41 3.55(3) no 1_655
Ru1 H2A 2.8738 no .
Ru1 H3A 2.8771 no .
Ru2 H5A 2.7671 no .
Ru2 H6A 2.8311 no .
F1 H3A 3.1346 no 2_676
F1 H4 2.5157 no .
F2 H2A 2.8332 no 2_676
F2 H2B 3.4277 no 2_676
F2 H11 2.5043 no .
F3 H5A 2.7937 no 2_665
F3 H5B 3.2181 no 2_665
F3 H23 2.5165 no .
F4 H6A 2.9821 no 2_665
F4 H6B 3.5063 no 2_665
F4 H30 2.5057 no .
O1 H2A 2.6624 no .
O1 H7 2.3311 no .
O2 H3A 2.2741 no 2_676
O3 H3A 2.6480 no .
O3 H14 2.3709 no .
O4 H2A 2.1484 no 2_676
O5 H6A 2.5427 no .
O5 H26 2.4492 no .
O6 H5A 2.1604 no 2_665
O6 H5B 3.5890 no 2_665
O7 H5A 2.5107 no .
O7 H33 2.4018 no .
O8 H6A 2.2225 no 2_665
O9 H40A 3.2177 no .
O9 H40B 2.7574 no .
O9 H42A 2.8684 no .
O9 H42B 3.1819 no .
O12 H52A 3.1322 no .
O12 H52B 2.8097 no .
O12 H53A 2.8059 no .
O12 H53B 3.1237 no .
N1 H2A 2.4843 no .
N1 H2B 3.1275 no .
N1 H3A 2.4770 no .
N1 H3B 3.1244 no .
N1 H16 3.2113 no .
N1 H18 3.1498 no .
N2 H16 2.5180 no .
N3 H18 2.4432 no .
N4 H5A 2.4647 no .
N4 H5B 3.1317 no .
N4 H6A 2.4572 no .
N4 H6B 3.1202 no .
N4 H35 3.2822 no .
N4 H37 3.2757 no .
N5 H35 2.5907 no .
N6 H37 2.5776 no .
C1 H3A 3.3232 no 2_676
C1 H7 2.5724 no .
C2 H4 3.2945 no .
C2 H6 3.2795 no .
C3 H5 3.2554 no .
C3 H7 3.2445 no .
C4 H6 3.2393 no .
C5 H7 3.2873 no .
C6 H4 3.2704 no .
C7 H5 3.2296 no .
C8 H2A 3.1765 no 2_676
C8 H14 2.6167 no .
C9 H11 3.3227 no .
C9 H13 3.3100 no .
C10 H12 3.2617 no .
C10 H14 3.2774 no .
C11 H13 3.2829 no .
C12 H14 3.3285 no .
C13 H11 3.2973 no .
C14 H12 3.2917 no .
C15 H17 3.1306 no .
C16 H2A 3.1876 no .
C16 H2B 2.5254 no .
C16 H18 3.2357 no .
C18 H3A 3.1103 no .
C18 H3B 2.4649 no .
C18 H16 3.2232 no .
C19 H17 3.1527 no .
C20 H5A 3.1884 no 2_665
C20 H6A 3.5317 no .
C20 H26 2.6358 no .
C21 H23 3.2784 no .
C21 H25 3.2752 no .
C22 H24 3.2478 no .
C22 H26 3.2428 no .
C23 H25 3.2457 no .
C24 H26 3.2573 no .
C25 H23 3.2495 no .
C26 H24 3.2608 no .
C27 H5A 3.4767 no .
C27 H6A 3.2624 no 2_665
C27 H33 2.6123 no .
C28 H30 3.2826 no .
C28 H32 3.2793 no .
C29 H31 3.2413 no .
C29 H33 3.2390 no .
C30 H32 3.2555 no .
C31 H33 3.2300 no .
C32 H30 3.2554 no .
C33 H31 3.2351 no .
C34 H36 3.2353 no .
C35 H5A 3.1855 no .
C35 H5B 2.5439 no .
C35 H37 3.2518 no .
C37 H6A 3.1741 no .
C37 H6B 2.5255 no .
C37 H35 3.2524 no .
C38 H36 3.1557 no .
C39 H41A 2.9500 no .
C39 H41B 2.9959 no .
C39 H42A 2.7098 no .
C39 H42B 3.2180 no .
C40 H41A 3.1791 no .
C40 H41B 2.7801 no .
C41 H39A 2.6886 no .
C41 H39B 3.1149 no .
C41 H40A 3.2541 no .
C41 H40B 2.8165 no .
C42 H39A 2.5346 no .
C42 H39B 3.2399 no .
C43 H46A 3.3978 no .
C43 H46B 3.1969 no .
C44 H46A 3.0446 no .
C44 H46B 2.8992 no .
C47 H50A 2.7771 no .
C47 H50B 3.1300 no .
C48 H50A 2.8226 no .
C48 H50B 3.2122 no .
C51 H53A 3.0723 no .
C51 H53B 3.0688 no .
C51 H54A 3.1187 no .
C51 H54B 2.5884 no .
C52 H54A 3.1936 no .
C52 H54B 2.8548 no .
C53 H51A 2.8761 no .
C53 H51B 3.2147 no .
C54 H51A 2.5946 no .
C54 H51B 3.1177 no .
C54 H52A 3.0497 no .
C54 H52B 3.0463 no .
C55 H46A 2.9195 no .
C55 H46B 3.1095 no .
C56 H50A 2.7018 no .
C56 H50B 3.2957 no .
C57 H50A 2.9573 no .
C57 H50B 3.0939 no .
H2A H16 3.3918 no .
H2B H16 2.3307 no .
H3A H14 3.5984 no .
H3A H18 3.2153 no .
H3B H18 2.1718 no .
H4 H5 2.3748 no .
H5A H33 3.5801 no .
H5A H35 3.4640 no .
H5B H35 2.4069 no .
H5 H6 2.2780 no .
H6A H37 3.4512 no .
H6B H37 2.3875 no .
H6 H7 2.3771 no .
H11 H12 2.3759 no .
H12 H13 2.3842 no .
H13 H14 2.4102 no .
H16 H17 2.2682 no .
H17 H18 2.3873 no .
H23 H24 2.3345 no .
H24 H25 2.3382 no .
H25 H26 2.3203 no .
H30 H31 2.3370 no .
H31 H32 2.3274 no .
H32 H33 2.3138 no .
H35 H36 2.4154 no .
H36 H37 2.2115 no .
H39A H40A 2.3104 no .
H39A H40B 2.8594 no .
H39A H41A 3.0295 no .
H39A H41B 3.5665 no .
H39A H42A 2.5112 no .
H39A H42B 3.4946 no .
H39B H40A 2.6362 no .
H39B H40B 2.3627 no .
H39B H41B 3.5757 no .
H40A H42A 2.3767 no .
H40A H42B 2.5720 no .
H40B H41B 2.8638 no .
H40B H42A 2.9778 no .
H40B H42B 2.4331 no .
H41A H42A 2.3399 no .
H41A H42B 2.7184 no .
H41B H42A 2.8767 no .
H41B H42B 2.2239 no .
H51A H52A 2.2631 no .
H51A H52B 2.8453 no .
H51A H53B 3.2908 no .
H51A H54A 3.5382 no .
H51A H54B 2.5497 no .
H51B H52A 2.6162 no .
H51B H52B 2.2636 no .
H51B H54B 3.5338 no .
H52A H53A 2.7649 no .
H52A H53B 2.2479 no .
H52A H54B 3.2718 no .
H52B H53A 2.2479 no .
H52B H53B 2.7674 no .
H53A H54A 2.2276 no .
H53A H54B 2.8159 no .
H53B H54A 2.5840 no .
H53B H54B 2.2250 no .
F1 H23 3.2439 no 1_556
F1 H39B 2.6859 no 1_655
F2 H23 3.3849 no 1_556
F2 H51B 2.4351 no 1_556
F2 H52A 3.5337 no 1_556
F2 H52B 2.7253 no 1_556
F3 H4 3.0420 no 2_665
F3 H11 3.3632 no 1_554
F3 H46A 2.8956 no 1_554
F4 H6 3.4101 no .
F4 H11 3.5844 no 1_554
F4 H50B 2.7024 no 1_455
F4 H52A 3.0341 no .
F4 H53A 2.7897 no 2_675
O1 H30 3.5167 no .
O1 H41A 3.3243 no .
O1 H42B 3.4666 no .
O2 H23 3.5984 no 1_556
O2 H31 3.4837 no .
O3 H31 2.9801 no 2_676
O3 H41B 2.8490 no .
O3 H42B 3.0800 no .
O4 H23 3.5904 no 1_556
O4 H31 3.2836 no 2_676
O5 H5 2.7354 no 2_665
O6 H4 3.2940 no 2_665
O6 H11 2.8221 no 1_554
O7 H4 3.4299 no .
O7 H51A 3.5682 no .
O8 H5 3.3651 no .
O8 H11 3.0684 no 1_554
O9 H3A 3.3917 no 2_576
O9 H3B 2.1235 no 2_576
O9 H17 3.5933 no .
O9 H18 3.2279 no 2_576
O9 H32 2.5864 no 1_455
O9 H33 3.1786 no 1_455
O10 H5A 3.4887 no 2_666
O10 H5B 2.0917 no 2_666
O10 H35 2.8493 no 2_666
O10 H39A 3.5318 no 2_566
O10 H39B 3.4892 no 2_566
O10 H40A 2.4967 no 2_566
O10 H40B 3.4966 no 2_566
O11 H6B 2.2580 no 2_765
O11 H6 2.8611 no 1_655
O11 H26 2.6570 no .
O11 H37 2.8650 no 2_765
O12 H2B 2.4239 no 2_675
O12 H16 3.2085 no 2_675
O12 H50A 3.3464 no .
N1 H24 3.0055 no 2_675
N1 H41A 3.1481 no .
N1 H41B 2.9805 no .
N2 H30 3.3004 no .
N2 H41A 3.5384 no .
N2 H51B 3.0453 no 2_675
N2 H52B 3.2173 no 2_675
N3 H18 3.0949 no 2_576
N3 H32 2.9169 no 2_676
N3 H39B 2.9082 no 2_576
N3 H41B 3.1723 no .
N4 H11 3.1252 no 2_666
N4 H12 2.8840 no 2_666
N5 H4 3.3259 no .
N5 H39A 2.9577 no 1_655
N5 H46A 3.0051 no 2_666
N6 H5 2.9768 no 2_665
N6 H6 2.9997 no 2_665
N6 H12 3.3354 no 2_666
N6 H37 3.0197 no 2_765
N6 H50B 3.2542 no 2_765
C1 H31 3.4778 no .
C2 H30 3.5525 no .
C5 H6A 2.9284 no 2_665
C5 H6B 3.4118 no 2_665
C5 H36 3.1867 no 1_455
C6 H6A 3.1529 no 2_665
C6 H6B 3.0967 no 2_665
C6 H36 3.1573 no 1_455
C6 H42A 3.4016 no .
C7 H30 3.4565 no .
C7 H42A 3.0094 no .
C8 H31 2.7524 no 2_676
C8 H42B 3.4082 no .
C9 H31 2.8620 no 2_676
C9 H42B 3.3561 no .
C9 H46A 3.4374 no .
C10 H31 3.5110 no 2_676
C10 H46A 3.3324 no .
C10 H51B 3.5965 no 1_556
C10 H52B 3.2745 no 1_556
C11 H46A 3.3411 no .
C12 H25 3.4543 no 1_456
C12 H46A 3.4067 no .
C13 H17 3.1347 no 2_576
C13 H25 3.2368 no 1_456
C13 H40B 3.1233 no .
C13 H46A 3.4365 no .
C14 H17 3.1218 no 2_576
C14 H18 3.2755 no 2_576
C14 H31 3.3227 no 2_676
C14 H40B 3.1299 no .
C14 H41B 3.4043 no .
C14 H42B 2.9221 no .
C14 H46A 3.4450 no .
C15 H24 3.0485 no 2_675
C15 H41A 2.9372 no .
C15 H41B 3.4874 no .
C16 H24 3.1588 no 2_675
C16 H25 3.5723 no 2_675
C16 H41A 2.9976 no .
C16 H54B 3.3953 no 1_455
C17 H3B 3.5301 no 2_576
C17 H13 3.1277 no 2_576
C17 H14 3.1914 no 2_576
C17 H24 3.1640 no 2_675
C17 H32 3.2196 no 1_455
C17 H41A 3.2420 no .
C17 H41B 3.4950 no .
C17 H54B 3.5418 no 1_455
C18 H3B 3.1250 no 2_576
C18 H13 3.3124 no 2_576
C18 H14 2.9150 no 2_576
C18 H18 3.2868 no 2_576
C18 H24 3.0409 no 2_675
C18 H40B 3.4674 no 2_576
C18 H41A 3.4772 no .
C18 H41B 3.0129 no .
C18 H41B 3.3602 no 2_576
C19 H18 3.3838 no 2_576
C19 H24 2.9129 no 2_675
C19 H41A 3.4354 no .
C19 H41B 2.7457 no .
C20 H4 3.3010 no 2_665
C20 H5 2.8273 no 2_665
C21 H4 3.4496 no 2_665
C21 H5 2.9155 no 2_665
C21 H51B 3.1154 no .
C22 H4 3.3835 no 2_665
C22 H51B 3.4451 no .
C24 H13 3.2979 no 1_654
C25 H13 3.1612 no 1_654
C25 H36 3.3583 no 2_765
C25 H37 3.4544 no 2_765
C25 H50A 3.1152 no .
C25 H51B 3.5853 no .
C26 H5 3.1884 no 2_665
C26 H36 3.4344 no 2_765
C26 H37 3.0516 no 2_765
C26 H50A 3.1698 no .
C26 H51B 3.2084 no .
C27 H4 3.4438 no .
C27 H51A 3.3179 no .
C28 H51A 3.1290 no .
C28 H52A 3.0741 no .
C29 H52A 2.7521 no .
C29 H53A 3.3310 no 2_675
C30 H7 3.5914 no .
C30 H52A 3.1208 no .
C30 H52B 3.1086 no 2_675
C30 H53A 3.1232 no 2_675
C30 H53B 3.1583 no .
C31 H3A 3.3718 no 2_676
C31 H53B 2.9643 no .
C32 H3A 3.1380 no 2_676
C32 H3B 3.2885 no 2_676
C32 H17 3.4109 no 1_655
C32 H39B 3.4681 no 1_655
C32 H53B 3.3429 no .
C32 H54B 3.2586 no .
C33 H39A 3.4705 no 1_655
C33 H39B 3.4724 no 1_655
C33 H51A 3.2183 no .
C33 H54B 3.4950 no .
C34 H11 3.5000 no 2_666
C34 H12 3.0706 no 2_666
C34 H39A 3.2515 no 1_655
C34 H46A 3.4784 no 2_666
C35 H12 3.1926 no 2_666
C35 H39A 3.1862 no 1_655
C35 H40A 3.3440 no 1_655
C35 H42A 3.4407 no 1_655
C35 H46A 3.5672 no 2_666
C36 H5 3.5871 no 1_655
C36 H6 3.0509 no 1_655
C36 H12 3.0736 no 2_666
C37 H6B 3.1050 no 2_765
C37 H6 3.3282 no 1_655
C37 H12 2.8454 no 2_666
C37 H25 3.4896 no 2_765
C37 H26 3.2808 no 2_765
C38 H12 2.6882 no 2_666
C39 H3B 2.7778 no 2_576
C39 H5B 3.1470 no 1_455
C39 H32 3.2822 no 1_455
C39 H33 3.0801 no 1_455
C39 H35 3.5044 no 1_455
C40 H3B 3.5452 no 2_576
C40 H14 3.3561 no .
C40 H35 3.1709 no 1_455
C40 H46B 2.7889 no .
C41 H3B 3.0936 no 2_576
C41 H7 3.3678 no .
C41 H14 3.2827 no .
C41 H18 3.2777 no 2_576
C42 H7 3.2671 no .
C42 H14 3.1578 no .
C42 H35 3.5301 no 1_455
C42 H46B 2.8186 no .
C43 H4 3.4752 no .
C43 H23 3.5023 no 2_665
C43 H36 3.4035 no 1_455
C44 H5B 3.0317 no 2_666
C44 H23 3.5842 no 2_665
C44 H39B 3.3685 no 2_566
C44 H40A 3.0483 no 2_566
C44 H40B 3.4057 no 2_566
C45 H42A 3.4072 no .
C45 H42B 3.1443 no .
C46 H5B 2.8784 no 2_666
C46 H35 3.3856 no 2_666
C46 H40A 3.2513 no .
C46 H42A 3.5413 no .
C46 H42B 3.0695 no .
C47 H6B 3.3836 no 2_765
C47 H6 3.2069 no 1_655
C47 H26 3.0766 no .
C47 H33 3.5169 no .
C48 H16 3.5395 no 1_655
C48 H33 3.1812 no .
C48 H39A 3.4876 no 1_655
C48 H41A 3.0375 no 1_655
C48 H51A 3.4568 no .
C48 H54B 3.1844 no .
C49 H2B 3.2548 no 1_655
C49 H7 3.3204 no 1_655
C49 H16 3.2028 no 1_655
C49 H41A 3.4807 no 1_655
C49 H54A 2.9493 no 2_775
C49 H54B 3.5647 no .
C50 H6B 3.1060 no 2_765
C50 H6 3.4825 no 1_655
C50 H25 3.3857 no .
C50 H26 3.1689 no .
C50 H53A 3.5387 no 2_775
C50 H54A 2.9288 no 2_775
C51 H2B 2.8482 no 2_675
C52 H2B 3.1409 no 2_675
C52 H30 3.1859 no 2_675
C53 H2B 3.4528 no 2_675
C53 H30 3.2471 no 2_675
C53 H50B 3.5738 no 2_775
C54 H2B 3.3274 no 2_675
C54 H16 3.2887 no 1_655
C54 H50B 3.5840 no 2_775
C56 H33 3.0296 no .
C56 H41A 3.3665 no 1_655
C56 H51A 3.0583 no .
C56 H54B 2.9516 no .
C57 H6 3.2499 no 1_655
C57 H7 3.2361 no 1_655
C57 H33 3.4376 no .
C57 H39A 3.3552 no 1_655
C57 H41A 2.8207 no 1_655
C57 H42A 3.4896 no 1_655
H2A H30 2.9068 no .
H2A H51B 3.2446 no 2_675
H2A H52B 3.0332 no 2_675
H2B O12 2.4239 no 2_675
H2B C49 3.2548 no 1_455
H2B C51 2.8482 no 2_675
H2B C52 3.1409 no 2_675
H2B C53 3.4528 no 2_675
H2B C54 3.3274 no 2_675
H2B H30 3.1110 no .
H2B H51B 2.6204 no 2_675
H2B H52B 2.7660 no 2_675
H2B H53A 3.2680 no 2_675
H2B H54A 3.4664 no 2_675
H3A O9 3.3917 no 2_576
H3A C31 3.3718 no 2_676
H3A C32 3.1380 no 2_676
H3A H18 3.5427 no 2_576
H3A H31 3.1294 no 2_676
H3A H32 2.7037 no 2_676
H3A H39B 3.0626 no 2_576
H3A H41B 3.4784 no .
H3B O9 2.1235 no 2_576
H3B C17 3.5301 no 2_576
H3B C18 3.1250 no 2_576
H3B C32 3.2885 no 2_676
H3B C39 2.7778 no 2_576
H3B C40 3.5452 no 2_576
H3B C41 3.0936 no 2_576
H3B H17 3.4877 no 2_576
H3B H18 2.7708 no 2_576
H3B H32 2.5195 no 2_676
H3B H39B 2.4477 no 2_576
H3B H40B 3.3175 no 2_576
H3B H41B 3.5495 no .
H3B H41B 2.9264 no 2_576
H4 F3 3.0420 no 2_665
H4 O6 3.2940 no 2_665
H4 O7 3.4299 no .
H4 N5 3.3259 no .
H4 C20 3.3010 no 2_665
H4 C21 3.4496 no 2_665
H4 C22 3.3835 no 2_665
H4 C27 3.4438 no .
H4 C43 3.4752 no .
H4 H5A 2.7477 no .
H4 H5B 3.2578 no .
H5A O10 3.4887 no 2_666
H5A H4 2.7477 no .
H5A H11 3.5144 no 2_666
H5A H39A 3.4933 no 1_655
H5A H46A 3.4420 no 2_666
H5B O10 2.0917 no 2_666
H5B C39 3.1470 no 1_655
H5B C44 3.0317 no 2_666
H5B C46 2.8784 no 2_666
H5B H4 3.2578 no .
H5B H39A 2.6219 no 1_655
H5B H39B 3.1721 no 1_655
H5B H40A 3.1203 no 1_655
H5B H46A 2.6456 no 2_666
H5B H46B 3.5539 no 2_666
H5 O5 2.7354 no 2_665
H5 O8 3.3651 no .
H5 N6 2.9768 no 2_665
H5 C20 2.8273 no 2_665
H5 C21 2.9155 no 2_665
H5 C26 3.1884 no 2_665
H5 C36 3.5871 no 1_455
H5 H6A 2.4237 no 2_665
H5 H6B 2.9909 no 2_665
H5 H26 3.2116 no 2_665
H5 H36 2.9288 no 1_455
H5 H37 3.1807 no 1_455
H6A C5 2.9284 no 2_665
H6A C6 3.1529 no 2_665
H6A H5 2.4237 no 2_665
H6A H6 2.9178 no 2_665
H6A H37 3.3543 no 2_765
H6A H50B 3.5738 no 2_765
H6B O11 2.2580 no 2_765
H6B C5 3.4118 no 2_665
H6B C6 3.0967 no 2_665
H6B C37 3.1050 no 2_765
H6B C47 3.3836 no 2_765
H6B C50 3.1060 no 2_765
H6B H5 2.9909 no 2_665
H6B H6B 3.5606 no 2_765
H6B H6 2.4424 no 2_665
H6B H37 2.6208 no 2_765
H6B H50B 2.8929 no 2_765
H6 F4 3.4101 no .
H6 O11 2.8611 no 1_455
H6 N6 2.9997 no 2_665
H6 C36 3.0509 no 1_455
H6 C37 3.3282 no 1_455
H6 C47 3.2069 no 1_455
H6 C50 3.4825 no 1_455
H6 C57 3.2499 no 1_455
H6 H6A 2.9178 no 2_665
H6 H6B 2.4424 no 2_665
H6 H36 2.8258 no 1_455
H6 H37 3.2712 no 1_455
H6 H42A 3.3517 no .
H6 H50B 3.3892 no 1_455
H7 C30 3.5914 no .
H7 C41 3.3678 no .
H7 C42 3.2671 no .
H7 C49 3.3204 no 1_455
H7 C57 3.2361 no 1_455
H7 H30 3.3161 no .
H7 H41A 2.7816 no .
H7 H42A 2.7052 no .
H7 H42B 3.3948 no .
H11 F3 3.3632 no 1_556
H11 F4 3.5844 no 1_556
H11 O6 2.8221 no 1_556
H11 O8 3.0684 no 1_556
H11 N4 3.1252 no 2_666
H11 C34 3.5000 no 2_666
H11 H5A 3.5144 no 2_666
H11 H51B 3.5936 no 1_556
H11 H52A 3.3817 no 1_556
H12 N4 2.8840 no 2_666
H12 N6 3.3354 no 2_666
H12 C34 3.0706 no 2_666
H12 C35 3.1926 no 2_666
H12 C36 3.0736 no 2_666
H12 C37 2.8454 no 2_666
H12 C38 2.6882 no 2_666
H12 H25 2.9825 no 1_456
H12 H36 3.5696 no 2_666
H12 H37 3.3524 no 2_666
H12 H50B 3.3208 no 1_456
H13 C17 3.1277 no 2_576
H13 C18 3.3124 no 2_576
H13 C24 3.2979 no 1_456
H13 C25 3.1612 no 1_456
H13 H17 2.9431 no 2_576
H13 H18 3.3683 no 2_576
H13 H24 2.8027 no 1_456
H13 H25 2.5091 no 1_456
H13 H40B 2.6859 no .
H14 C17 3.1914 no 2_576
H14 C18 2.9150 no 2_576
H14 C40 3.3561 no .
H14 C41 3.2827 no .
H14 C42 3.1578 no .
H14 H17 2.8463 no 2_576
H14 H18 2.3978 no 2_576
H14 H31 3.3844 no 2_676
H14 H40B 2.7704 no .
H14 H41B 2.4779 no .
H14 H42B 2.5919 no .
H16 O12 3.2085 no 2_675
H16 C48 3.5395 no 1_455
H16 C49 3.2028 no 1_455
H16 C54 3.2887 no 1_455
H16 H25 3.5951 no 2_675
H16 H41A 3.3518 no .
H16 H54A 2.8977 no 1_455
H16 H54B 2.7859 no 1_455
H17 O9 3.5933 no .
H17 C13 3.1347 no 2_576
H17 C14 3.1218 no 2_576
H17 C32 3.4109 no 1_455
H17 H3B 3.4877 no 2_576
H17 H13 2.9431 no 2_576
H17 H14 2.8463 no 2_576
H17 H31 3.5616 no 1_455
H17 H32 2.7107 no 1_455
H17 H54B 3.0395 no 1_455
H18 O9 3.2279 no 2_576
H18 N3 3.0949 no 2_576
H18 C14 3.2755 no 2_576
H18 C18 3.2868 no 2_576
H18 C19 3.3838 no 2_576
H18 C41 3.2777 no 2_576
H18 H3A 3.5427 no 2_576
H18 H3B 2.7708 no 2_576
H18 H13 3.3683 no 2_576
H18 H14 2.3978 no 2_576
H18 H18 2.8553 no 2_576
H18 H24 3.5363 no 2_675
H18 H40B 3.0706 no 2_576
H18 H41B 3.2835 no .
H18 H41B 2.4779 no 2_576
H23 F1 3.2439 no 1_554
H23 F2 3.3849 no 1_554
H23 O2 3.5984 no 1_554
H23 O4 3.5904 no 1_554
H23 C43 3.5023 no 2_665
H23 C44 3.5842 no 2_665
H24 N1 3.0055 no 2_675
H24 C15 3.0485 no 2_675
H24 C16 3.1588 no 2_675
H24 C17 3.1640 no 2_675
H24 C18 3.0409 no 2_675
H24 C19 2.9129 no 2_675
H24 H13 2.8027 no 1_654
H24 H18 3.5363 no 2_675
H24 H40B 3.2917 no 1_654
H25 C12 3.4543 no 1_654
H25 C13 3.2368 no 1_654
H25 C16 3.5723 no 2_675
H25 C37 3.4896 no 2_765
H25 C50 3.3857 no .
H25 H12 2.9825 no 1_654
H25 H13 2.5091 no 1_654
H25 H16 3.5951 no 2_675
H25 H36 3.3714 no 2_765
H25 H37 3.2642 no 2_765
H25 H50A 2.6021 no .
H25 H50B 3.5740 no .
H26 O11 2.6570 no .
H26 C37 3.2808 no 2_765
H26 C47 3.0766 no .
H26 C50 3.1689 no .
H26 H5 3.2116 no 2_665
H26 H36 3.4918 no 2_765
H26 H37 2.4934 no 2_765
H26 H50A 2.7110 no .
H26 H51B 3.5349 no .
H30 O1 3.5167 no .
H30 N2 3.3004 no .
H30 C2 3.5525 no .
H30 C7 3.4565 no .
H30 C52 3.1859 no 2_675
H30 C53 3.2471 no 2_675
H30 H2A 2.9068 no .
H30 H2B 3.1110 no .
H30 H7 3.3161 no .
H30 H52A 3.4851 no .
H30 H52B 2.4134 no 2_675
H30 H53A 2.5293 no 2_675
H30 H53B 3.4517 no .
H31 O2 3.4837 no .
H31 O3 2.9801 no 2_676
H31 O4 3.2836 no 2_676
H31 C1 3.4778 no .
H31 C8 2.7524 no 2_676
H31 C9 2.8620 no 2_676
H31 C10 3.5110 no 2_676
H31 C14 3.3227 no 2_676
H31 H3A 3.1294 no 2_676
H31 H14 3.3844 no 2_676
H31 H17 3.5616 no 1_655
H31 H52B 3.4892 no 2_675
H31 H53B 3.1386 no .
H32 O9 2.5864 no 1_655
H32 N3 2.9169 no 2_676
H32 C17 3.2196 no 1_655
H32 C39 3.2822 no 1_655
H32 H3A 2.7037 no 2_676
H32 H3B 2.5195 no 2_676
H32 H17 2.7107 no 1_655
H32 H39A 3.5252 no 1_655
H32 H39B 3.0757 no 1_655
H32 H54B 3.2477 no .
H33 O9 3.1786 no 1_655
H33 C39 3.0801 no 1_655
H33 C47 3.5169 no .
H33 C48 3.1812 no .
H33 C56 3.0296 no .
H33 C57 3.4376 no .
H33 H39A 2.6737 no 1_655
H33 H39B 3.0561 no 1_655
H33 H51A 3.3014 no .
H35 O10 2.8493 no 2_666
H35 C39 3.5044 no 1_655
H35 C40 3.1709 no 1_655
H35 C42 3.5301 no 1_655
H35 C46 3.3856 no 2_666
H35 H39A 2.8692 no 1_655
H35 H40A 2.4801 no 1_655
H35 H42A 2.9658 no 1_655
H35 H46A 3.2724 no 2_666
H35 H46B 3.1957 no 1_655
H35 H46B 3.3924 no 2_666
H36 C5 3.1867 no 1_655
H36 C6 3.1573 no 1_655
H36 C25 3.3583 no 2_765
H36 C26 3.4344 no 2_765
H36 C43 3.4035 no 1_655
H36 H5 2.9288 no 1_655
H36 H6 2.8258 no 1_655
H36 H12 3.5696 no 2_666
H36 H25 3.3714 no 2_765
H36 H26 3.4918 no 2_765
H37 O11 2.8650 no 2_765
H37 N6 3.0197 no 2_765
H37 C25 3.4544 no 2_765
H37 C26 3.0516 no 2_765
H37 H5 3.1807 no 1_655
H37 H6A 3.3543 no 2_765
H37 H6B 2.6208 no 2_765
H37 H6 3.2712 no 1_655
H37 H12 3.3524 no 2_666
H37 H25 3.2642 no 2_765
H37 H26 2.4934 no 2_765
H37 H37 3.5299 no 2_765
H39A O10 3.5318 no 2_566
H39A N5 2.9577 no 1_455
H39A C33 3.4705 no 1_455
H39A C34 3.2515 no 1_455
H39A C35 3.1862 no 1_455
H39A C48 3.4876 no 1_455
H39A C57 3.3552 no 1_455
H39A H5A 3.4933 no 1_455
H39A H5B 2.6219 no 1_455
H39A H32 3.5252 no 1_455
H39A H33 2.6737 no 1_455
H39A H35 2.8692 no 1_455
H39B F1 2.6859 no 1_455
H39B O10 3.4892 no 2_566
H39B N3 2.9082 no 2_576
H39B C32 3.4681 no 1_455
H39B C33 3.4724 no 1_455
H39B C44 3.3685 no 2_566
H39B H3A 3.0626 no 2_576
H39B H3B 2.4477 no 2_576
H39B H5B 3.1721 no 1_455
H39B H32 3.0757 no 1_455
H39B H33 3.0561 no 1_455
H40A O10 2.4967 no 2_566
H40A C35 3.3440 no 1_455
H40A C44 3.0483 no 2_566
H40A C46 3.2513 no .
H40A H5B 3.1203 no 1_455
H40A H35 2.4801 no 1_455
H40A H46B 2.2629 no .
H40B O10 3.4966 no 2_566
H40B C13 3.1233 no .
H40B C14 3.1299 no .
H40B C18 3.4674 no 2_576
H40B C44 3.4057 no 2_566
H40B H3B 3.3175 no 2_576
H40B H13 2.6859 no .
H40B H14 2.7704 no .
H40B H18 3.0706 no 2_576
H40B H24 3.2917 no 1_456
H40B H46B 3.0575 no .
H41A O1 3.3243 no .
H41A N1 3.1481 no .
H41A N2 3.5384 no .
H41A C15 2.9372 no .
H41A C16 2.9976 no .
H41A C17 3.2420 no .
H41A C18 3.4772 no .
H41A C19 3.4354 no .
H41A C48 3.0375 no 1_455
H41A C49 3.4807 no 1_455
H41A C56 3.3665 no 1_455
H41A C57 2.8207 no 1_455
H41A H7 2.7816 no .
H41A H16 3.3518 no .
H41B O3 2.8490 no .
H41B N1 2.9805 no .
H41B N3 3.1723 no .
H41B C14 3.4043 no .
H41B C15 3.4874 no .
H41B C17 3.4950 no .
H41B C18 3.0129 no .
H41B C18 3.3602 no 2_576
H41B C19 2.7457 no .
H41B H3A 3.4784 no .
H41B H3B 3.5495 no .
H41B H3B 2.9264 no 2_576
H41B H14 2.4779 no .
H41B H18 3.2835 no .
H41B H18 2.4779 no 2_576
H42A C6 3.4016 no .
H42A C7 3.0094 no .
H42A C35 3.4407 no 1_455
H42A C45 3.4072 no .
H42A C46 3.5413 no .
H42A C57 3.4896 no 1_455
H42A H6 3.3517 no .
H42A H7 2.7052 no .
H42A H35 2.9658 no 1_455
H42A H46B 2.8351 no .
H42B O1 3.4666 no .
H42B O3 3.0800 no .
H42B C8 3.4082 no .
H42B C9 3.3561 no .
H42B C14 2.9221 no .
H42B C45 3.1443 no .
H42B C46 3.0695 no .
H42B H7 3.3948 no .
H42B H14 2.5919 no .
H42B H46A 3.1896 no .
H42B H46B 2.5064 no .
H46A F3 2.8956 no 1_556
H46A N5 3.0051 no 2_666
H46A C9 3.4374 no .
H46A C10 3.3324 no .
H46A C11 3.3411 no .
H46A C12 3.4067 no .
H46A C13 3.4365 no .
H46A C14 3.4450 no .
H46A C34 3.4784 no 2_666
H46A C35 3.5672 no 2_666
H46A H5A 3.4420 no 2_666
H46A H5B 2.6456 no 2_666
H46A H35 3.2724 no 2_666
H46A H42B 3.1896 no .
H46B C40 2.7889 no .
H46B C42 2.8186 no .
H46B H5B 3.5539 no 2_666
H46B H35 3.1957 no 1_455
H46B H35 3.3924 no 2_666
H46B H40A 2.2629 no .
H46B H40B 3.0575 no .
H46B H42A 2.8351 no .
H46B H42B 2.5064 no .
H50A O12 3.3464 no .
H50A C25 3.1152 no .
H50A C26 3.1698 no .
H50A H25 2.6021 no .
H50A H26 2.7110 no .
H50A H54A 2.6360 no 2_775
H50B F4 2.7024 no 1_655
H50B N6 3.2542 no 2_765
H50B C53 3.5738 no 2_775
H50B C54 3.5840 no 2_775
H50B H6A 3.5738 no 2_765
H50B H6B 2.8929 no 2_765
H50B H6 3.3892 no 1_655
H50B H12 3.3208 no 1_654
H50B H25 3.5740 no .
H50B H53A 2.8493 no 2_775
H50B H54A 2.8152 no 2_775
H51A O7 3.5682 no .
H51A C27 3.3179 no .
H51A C28 3.1290 no .
H51A C33 3.2183 no .
H51A C48 3.4568 no .
H51A C56 3.0583 no .
H51A H33 3.3014 no .
H51B F2 2.4351 no 1_554
H51B N2 3.0453 no 2_675
H51B C10 3.5965 no 1_554
H51B C21 3.1154 no .
H51B C22 3.4451 no .
H51B C25 3.5853 no .
H51B C26 3.2084 no .
H51B H2A 3.2446 no 2_675
H51B H2B 2.6204 no 2_675
H51B H11 3.5936 no 1_554
H51B H26 3.5349 no .
H52A F2 3.5337 no 1_554
H52A F4 3.0341 no .
H52A C28 3.0741 no .
H52A C29 2.7521 no .
H52A C30 3.1208 no .
H52A H11 3.3817 no 1_554
H52A H30 3.4851 no .
H52A H53A 3.2851 no 2_675
H52A H53B 3.3097 no 2_675
H52B F2 2.7253 no 1_554
H52B N2 3.2173 no 2_675
H52B C10 3.2745 no 1_554
H52B C30 3.1086 no 2_675
H52B H2A 3.0332 no 2_675
H52B H2B 2.7660 no 2_675
H52B H30 2.4134 no 2_675
H52B H31 3.4892 no 2_675
H52B H53B 3.2924 no 2_675
H53A F4 2.7897 no 2_675
H53A C29 3.3310 no 2_675
H53A C30 3.1232 no 2_675
H53A C50 3.5387 no 2_775
H53A H2B 3.2680 no 2_675
H53A H30 2.5293 no 2_675
H53A H50B 2.8493 no 2_775
H53A H52A 3.2851 no 2_675
H53B C30 3.1583 no .
H53B C31 2.9643 no .
H53B C32 3.3429 no .
H53B H30 3.4517 no .
H53B H31 3.1386 no .
H53B H52A 3.3097 no 2_675
H53B H52B 3.2924 no 2_675
H54A C49 2.9493 no 2_775
H54A C50 2.9288 no 2_775
H54A H2B 3.4664 no 2_675
H54A H16 2.8977 no 1_655
H54A H50A 2.6360 no 2_775
H54A H50B 2.8152 no 2_775
H54B C16 3.3953 no 1_655
H54B C17 3.5418 no 1_655
H54B C32 3.2586 no .
H54B C33 3.4950 no .
H54B C48 3.1844 no .
H54B C49 3.5647 no .
H54B C56 2.9516 no .
H54B H16 2.7859 no 1_655
H54B H17 3.0395 no 1_655
H54B H32 3.2477 no .
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
N2 H2A O4 2_676 2.937(5) 0.880 2.148 148.8 no
N3 H3A O2 2_676 2.960(7) 0.773 2.274 148.3 no
N3 H3B O9 2_576 3.020(8) 0.939 2.123 159.3 no
N5 H5A O6 2_665 2.934(5) 0.880 2.160 146.4 no
N5 H5A O7 . 3.048(6) 0.880 2.511 120.1 no
N5 H5B O10 2_666 2.903(7) 0.880 2.092 152.9 no
N6 H6A O8 2_665 2.989(6) 0.880 2.222 145.4 no
N6 H6B O11 2_765 3.026(8) 0.880 2.258 145.7 no
