#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/64/4336434.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_4336434
loop_
_publ_author_name
'Jérôme Fortage'
'Grégory Dupeyre'
'Fabien Tuyèras'
'Valérie Marvaud'
'Philippe Ochsenbein'
'Ilaria Ciofini'
'Magdaléna Hromadová'
'Lubomír Pospísil'
'Antonino Arrigo'
'Emanuela Trovato'
'Fausto Puntoriero'
'Philippe P. Lainé'
'Sebastiano Campagna'
_publ_contact_author_address
;
Universite Paris Diderot, Sorbonne Paris Cite, ITODYS, UMR 7086 CNRS, 
15 rue Jean-Antoine de Baif, 75013 Paris, France
;
_publ_contact_author_email       philippe.laine@univ-paris-diderot.fr
_publ_contact_author_name        'Laine, Philippe'
_publ_section_title
;
 Molecular Dyads of Ruthenium(II)- or Osmium(II)-Bis(terpyridine)
 Chromophores and Expanded Pyridinium Acceptors: Equilibration between
 MLCT and Charge-Separated Excited States
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11944
_journal_page_last               11955
_journal_paper_doi               10.1021/ic401639g
_journal_volume                  52
_journal_year                    2013
_chemical_compound_source        'see text'
_chemical_formula_moiety
'2(C66 H44 N7 Ru), 6(F6 P), 2(C3.54 O), 2(C2 H3 N), (C4 O), O, O'
_chemical_formula_sum            'C73.75 H47 F18 N8 O2.5 P3 Ru'
_chemical_formula_weight         1621.17
_chemical_name_common            LaineSuperU06_2013
_chemical_name_systematic        '[(ttpy)Ru(tpy-Q-ph)]3(PF6)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'May 30 19:08:42 2013'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.210(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.2820(9)
_cell_length_b                   8.4250(4)
_cell_length_c                   40.1465(18)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    113(1)
_cell_measurement_theta_max      64.7294
_cell_measurement_theta_min      2.1788
_cell_volume                     6858.5(5)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'Bruker Instrument Service v2011.8.1.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    SHELXP
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(1)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.845
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_device_type  'APEX II Bruker Instrument'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            65345
_diffrn_reflns_theta_full        67.34
_diffrn_reflns_theta_max         67.34
_diffrn_reflns_theta_min         2.18
_diffrn_source                   ImuS
_diffrn_source_type              'micro source'
_exptl_absorpt_coefficient_mu    3.436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            red-purple
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_description       plate
_exptl_crystal_F_000             3266
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.005
_refine_diff_density_max         3.513
_refine_diff_density_min         -1.767
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1110
_refine_ls_number_reflns         11230
_refine_ls_number_restraints     4555
_refine_ls_restrained_S_all      1.975
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0988
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0400P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2224
_refine_ls_wR_factor_ref         0.2293
_reflns_number_gt                8627
_reflns_number_total             11230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401639g_si_002.cif
_cod_data_source_block           1ttpyRUtpy
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'C73.75 H47 F18 N8 O2.50 P3 Ru'
_cod_database_code               4336434
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.31032(9) 0.4983(3) 0.16759(5) 0.0346(5) Uani 1 1 d . . .
F1 F 0.2477(2) 0.6016(7) 0.17641(14) 0.0623(16) Uani 1 1 d U . .
F2 F 0.3738(2) 0.3936(6) 0.15836(12) 0.0451(13) Uani 1 1 d U . .
F3 F 0.3574(3) 0.6285(8) 0.18293(16) 0.0759(19) Uani 1 1 d U . .
F4 F 0.2645(2) 0.3629(7) 0.15255(13) 0.0638(17) Uani 1 1 d U . .
F5 F 0.3140(3) 0.5783(8) 0.13222(14) 0.0731(19) Uani 1 1 d U . .
F6 F 0.3069(3) 0.4177(8) 0.20271(12) 0.0663(17) Uani 1 1 d U . .
P2 P 0.5000 -0.0405(4) 0.2500 0.0516(9) Uani 1 2 d SD . .
F7 F 0.4496(5) 0.0923(9) 0.24008(19) 0.121(3) Uani 1 1 d DU . .
F8 F 0.4752(5) -0.0408(11) 0.28630(17) 0.129(3) Uani 1 1 d DU . .
F9 F 0.4483(3) -0.1740(8) 0.2396(2) 0.099(2) Uani 1 1 d DU . .
P3 P 0.0000 -0.0227(5) 0.2500 0.0506(10) Uani 1 2 d SD . .
F30 F 0.0000 -0.2141(9) 0.2500 0.063(2) Uani 1 2 d SDU . .
F31 F 0.0206(6) -0.0495(18) 0.2884(3) 0.079(5) Uani 0.50 1 d PDU . .
F32 F -0.0056(12) 0.1587(12) 0.2597(4) 0.081(8) Uani 0.50 1 d PDU . .
F33 F -0.0204(9) 0.000(3) 0.2868(3) 0.112(6) Uani 0.50 1 d PDU . .
F34 F 0.0769(4) -0.0453(15) 0.2404(3) 0.054(3) Uani 0.50 1 d PDU . .
F35 F 0.0752(5) -0.0027(14) 0.2620(3) 0.051(3) Uani 0.50 1 d PDU . .
P4 P 0.22358(19) 0.4715(7) 0.45409(11) 0.0446(13) Uani 0.564(5) 1 d PDU A 1
F41 F 0.2152(5) 0.3082(11) 0.4724(2) 0.063(3) Uani 0.564(5) 1 d PDU A 1
F42 F 0.2319(7) 0.6368(17) 0.4346(4) 0.086(5) Uani 0.564(5) 1 d PDU A 1
F43 F 0.1535(4) 0.5306(13) 0.4658(3) 0.060(3) Uani 0.564(5) 1 d PDU A 1
F44 F 0.2924(5) 0.4068(17) 0.4418(3) 0.061(4) Uani 0.564(5) 1 d PDU A 1
F45 F 0.1896(4) 0.4003(14) 0.4215(2) 0.065(3) Uani 0.564(5) 1 d PDU A 1
F46 F 0.2580(6) 0.5482(16) 0.4860(3) 0.071(4) Uani 0.564(5) 1 d PDU A 1
P5 P 0.2382(3) 0.5947(10) 0.44981(18) 0.047(2) Uani 0.436(5) 1 d PDU A 2
F51 F 0.1670(6) 0.566(2) 0.4348(5) 0.106(7) Uani 0.436(5) 1 d PDU A 2
F55 F 0.2207(10) 0.503(3) 0.4824(5) 0.114(8) Uani 0.436(5) 1 d PDU A 2
F53 F 0.2675(10) 0.4477(17) 0.4301(5) 0.086(6) Uani 0.436(5) 1 d PDU A 2
F54 F 0.2153(7) 0.7582(15) 0.4646(4) 0.076(4) Uani 0.436(5) 1 d PDU A 2
F52 F 0.3108(5) 0.6235(14) 0.4636(3) 0.049(3) Uani 0.436(5) 1 d PDU A 2
F56 F 0.2579(7) 0.6909(18) 0.4177(3) 0.064(4) Uani 0.436(5) 1 d PDU A 2
Ru1 Ru 0.24063(2) 0.27915(7) 0.312034(15) 0.02457(17) Uani 1 1 d . . .
N1 N 0.2830(3) 0.2133(7) 0.35438(14) 0.0247(14) Uani 1 1 d DU . .
C2 C 0.2459(3) 0.1433(8) 0.37809(16) 0.0238(17) Uani 1 1 d DU . .
C3 C 0.2742(3) 0.0766(9) 0.40599(17) 0.0279(18) Uani 1 1 d DU . .
H3A H 0.2480 0.0283 0.4218 0.033 Uiso 1 1 calc R . .
C4 C 0.3430(3) 0.0817(9) 0.41055(17) 0.0247(17) Uani 1 1 d DU . .
C5 C 0.3808(3) 0.1575(9) 0.38605(17) 0.0256(17) Uani 1 1 d DU . .
H5A H 0.4263 0.1659 0.3889 0.031 Uiso 1 1 calc R . .
C6 C 0.3502(3) 0.2191(9) 0.35793(16) 0.0236(16) Uani 1 1 d DU . .
C7 C 0.3809(3) 0.2956(8) 0.32920(16) 0.0232(16) Uani 1 1 d DU . .
C8 C 0.4479(3) 0.3265(8) 0.32709(18) 0.0275(18) Uani 1 1 d DU . .
H8A H 0.4767 0.2943 0.3441 0.033 Uiso 1 1 calc R . .
C9 C 0.4715(3) 0.4044(9) 0.29999(18) 0.0336(19) Uani 1 1 d DU . .
H9A H 0.5164 0.4244 0.2984 0.040 Uiso 1 1 calc R . .
C10 C 0.4282(3) 0.4531(10) 0.27504(17) 0.0313(19) Uani 1 1 d DU . .
H10A H 0.4434 0.5099 0.2569 0.038 Uiso 1 1 calc R . .
C11 C 0.3620(3) 0.4165(8) 0.27737(17) 0.0233(16) Uani 1 1 d DU . .
H11A H 0.3333 0.4442 0.2599 0.028 Uiso 1 1 calc R . .
N12 N 0.3378(3) 0.3423(8) 0.30396(14) 0.0271(15) Uani 1 1 d DU . .
N13 N 0.1597(3) 0.2001(7) 0.33769(15) 0.0278(15) Uani 1 1 d DU . .
C14 C 0.0955(3) 0.2060(9) 0.32803(19) 0.0336(19) Uani 1 1 d DU . .
H14A H 0.0848 0.2417 0.3067 0.040 Uiso 1 1 calc R . .
C15 C 0.0459(4) 0.1615(12) 0.3484(2) 0.052(3) Uani 1 1 d DU . .
H15A H 0.0022 0.1649 0.3408 0.062 Uiso 1 1 calc R . .
C16 C 0.0606(4) 0.1119(16) 0.3800(2) 0.074(4) Uani 1 1 d DU . .
H16A H 0.0271 0.0825 0.3942 0.088 Uiso 1 1 calc R . .
C17 C 0.1260(3) 0.1056(13) 0.3908(2) 0.052(3) Uani 1 1 d DU . .
H17A H 0.1369 0.0718 0.4123 0.063 Uiso 1 1 calc R . .
C18 C 0.1745(3) 0.1505(10) 0.36916(18) 0.0325(19) Uani 1 1 d DU . .
N19 N 0.1966(3) 0.3309(7) 0.26905(15) 0.0273(15) Uani 1 1 d DU . .
C20 C 0.1931(3) 0.2199(10) 0.24449(17) 0.0313(18) Uani 1 1 d DU . .
C21 C 0.1583(3) 0.2517(10) 0.21539(18) 0.033(2) Uani 1 1 d DU . .
H21A H 0.1558 0.1753 0.1987 0.040 Uiso 1 1 calc R . .
C22 C 0.1270(3) 0.3974(11) 0.21074(19) 0.037(2) Uani 1 1 d DU . .
C23 C 0.1311(3) 0.5083(9) 0.23616(19) 0.0325(19) Uani 1 1 d DU . .
H23A H 0.1108 0.6067 0.2336 0.039 Uiso 1 1 calc R . .
C24 C 0.1653(3) 0.4729(9) 0.26533(19) 0.0327(19) Uani 1 1 d DU . .
C25 C 0.1722(3) 0.5712(9) 0.2954(2) 0.0325(19) Uani 1 1 d DU . .
C26 C 0.1419(3) 0.7187(10) 0.2988(2) 0.047(2) Uani 1 1 d DU . .
H26A H 0.1183 0.7625 0.2809 0.057 Uiso 1 1 calc R . .
C27 C 0.1469(4) 0.7998(11) 0.3286(2) 0.049(2) Uani 1 1 d DU . .
H27A H 0.1261 0.8972 0.3312 0.059 Uiso 1 1 calc R . .
C28 C 0.1834(4) 0.7337(9) 0.3545(2) 0.044(2) Uani 1 1 d DU . .
H28A H 0.1883 0.7874 0.3746 0.052 Uiso 1 1 calc R . .
C29 C 0.2130(3) 0.5858(10) 0.3502(2) 0.037(2) Uani 1 1 d DU . .
H29A H 0.2363 0.5401 0.3680 0.045 Uiso 1 1 calc R . .
N30 N 0.2084(3) 0.5079(8) 0.32109(16) 0.0311(16) Uani 1 1 d DU . .
N31 N 0.2560(2) 0.0723(7) 0.28562(14) 0.0222(14) Uani 1 1 d DU . .
C32 C 0.2921(3) -0.0501(9) 0.29540(18) 0.0289(18) Uani 1 1 d DU . .
H32A H 0.3107 -0.0499 0.3168 0.035 Uiso 1 1 calc R . .
C33 C 0.3032(3) -0.1793(9) 0.27480(19) 0.033(2) Uani 1 1 d DU . .
H33A H 0.3286 -0.2644 0.2824 0.040 Uiso 1 1 calc R . .
C34 C 0.2765(4) -0.1802(10) 0.2433(2) 0.039(2) Uani 1 1 d DU . .
H34A H 0.2840 -0.2653 0.2291 0.046 Uiso 1 1 calc R . .
C35 C 0.2381(3) -0.0526(10) 0.23259(18) 0.0322(19) Uani 1 1 d DU . .
H35A H 0.2186 -0.0526 0.2114 0.039 Uiso 1 1 calc R . .
C36 C 0.2295(3) 0.0731(9) 0.25373(17) 0.0272(18) Uani 1 1 d DU . .
C37 C 0.0893(3) 0.4325(11) 0.17955(19) 0.041(2) Uani 1 1 d DU . .
C38 C 0.1079(4) 0.3691(12) 0.1491(2) 0.052(3) Uani 1 1 d DU . .
H38A H 0.1447 0.3035 0.1484 0.062 Uiso 1 1 calc R . .
C39 C 0.0727(4) 0.4016(13) 0.1198(2) 0.062(3) Uani 1 1 d DU . .
H39A H 0.0858 0.3572 0.0997 0.074 Uiso 1 1 calc R . .
C40 C 0.0176(4) 0.5014(15) 0.1205(2) 0.065(3) Uani 1 1 d DU . .
C41 C -0.0013(4) 0.5622(13) 0.1505(2) 0.056(3) Uani 1 1 d DU . .
H41A H -0.0387 0.6257 0.1512 0.067 Uiso 1 1 calc R . .
C42 C 0.0336(4) 0.5321(12) 0.1797(2) 0.046(2) Uani 1 1 d DU . .
H42A H 0.0202 0.5777 0.1995 0.055 Uiso 1 1 calc R . .
C43 C 0.3742(3) 0.0069(8) 0.44008(16) 0.0259(17) Uani 1 1 d DU . .
C44 C 0.3383(3) -0.0175(8) 0.46866(17) 0.0320(19) Uani 1 1 d DU . .
H44A H 0.2959 0.0241 0.4695 0.038 Uiso 1 1 calc R . .
C45 C 0.3629(3) -0.1016(8) 0.49621(17) 0.0292(18) Uani 1 1 d DU . .
C46 C 0.3226(4) -0.1299(11) 0.52493(19) 0.038(2) Uani 1 1 d DU . .
C47 C 0.2574(4) -0.0681(14) 0.5276(2) 0.064(3) Uani 1 1 d DU . .
H47A H 0.2388 -0.0102 0.5100 0.077 Uiso 1 1 calc R . .
C48 C 0.2224(5) -0.0933(16) 0.5555(2) 0.081(4) Uani 1 1 d DU . .
H48A H 0.1808 -0.0481 0.5573 0.097 Uiso 1 1 calc R . .
C49 C 0.2473(4) -0.1844(14) 0.5813(2) 0.066(3) Uani 1 1 d DU . .
H49A H 0.2219 -0.2048 0.5998 0.079 Uiso 1 1 calc R . .
C50 C 0.3101(4) -0.2451(12) 0.5795(2) 0.045(2) Uani 1 1 d DU . .
H50A H 0.3274 -0.3038 0.5972 0.054 Uiso 1 1 calc R . .
C51 C 0.3485(4) -0.2201(11) 0.55131(18) 0.037(2) Uani 1 1 d DU . .
C52 C 0.4150(3) -0.2833(10) 0.54979(16) 0.0277(17) Uani 1 1 d DU . .
C53 C 0.4400(3) -0.3798(9) 0.57503(17) 0.0266(17) Uani 1 1 d DU . .
H53A H 0.4139 -0.3991 0.5934 0.032 Uiso 1 1 calc R . .
C54 C 0.5017(3) -0.4487(8) 0.57423(16) 0.0223(16) Uani 1 1 d DU . .
C55 C 0.5393(3) -0.4141(9) 0.54631(16) 0.0244(17) Uani 1 1 d DU . .
H55A H 0.5814 -0.4570 0.5451 0.029 Uiso 1 1 calc R . .
C56 C 0.5165(3) -0.3190(9) 0.52052(16) 0.0244(17) Uani 1 1 d DU . .
C57 C 0.5576(3) -0.2857(10) 0.49202(17) 0.0270(17) Uani 1 1 d DU . .
C58 C 0.6222(3) -0.3473(10) 0.49064(19) 0.0339(19) Uani 1 1 d DU . .
H58A H 0.6389 -0.4067 0.5084 0.041 Uiso 1 1 calc R . .
C59 C 0.6605(4) -0.3212(10) 0.46366(19) 0.035(2) Uani 1 1 d DU . .
H59A H 0.7024 -0.3656 0.4630 0.042 Uiso 1 1 calc R . .
C60 C 0.6375(4) -0.2293(10) 0.4373(2) 0.038(2) Uani 1 1 d DU . .
H60A H 0.6638 -0.2111 0.4190 0.046 Uiso 1 1 calc R . .
C61 C 0.5750(3) -0.1648(9) 0.43860(18) 0.0297(18) Uani 1 1 d DU . .
H61A H 0.5597 -0.1010 0.4212 0.036 Uiso 1 1 calc R . .
C62 C 0.5340(3) -0.1940(9) 0.46577(18) 0.0273(17) Uani 1 1 d DU . .
C63 C 0.4668(3) -0.1341(9) 0.46677(16) 0.0257(17) Uani 1 1 d DU . .
C64 C 0.4380(3) -0.0536(9) 0.43982(17) 0.0244(17) Uani 1 1 d DU . .
H64A H 0.4626 -0.0397 0.4207 0.029 Uiso 1 1 calc R . .
C65 C 0.4274(3) -0.1624(9) 0.49480(17) 0.0264(17) Uani 1 1 d DU . .
N66 N 0.4529(2) -0.2549(6) 0.52187(13) 0.0200(13) Uani 1 1 d DU . .
C67 C 0.5263(3) -0.5540(8) 0.60140(17) 0.0251(17) Uani 1 1 d DU . .
C68 C 0.4832(3) -0.6171(9) 0.62444(17) 0.0322(19) Uani 1 1 d DU . .
H68A H 0.4387 -0.5907 0.6230 0.039 Uiso 1 1 calc R . .
C69 C 0.5053(4) -0.7184(10) 0.64943(18) 0.0352(19) Uani 1 1 d DU . .
H69A H 0.4758 -0.7589 0.6647 0.042 Uiso 1 1 calc R . .
C70 C 0.5714(3) -0.7594(10) 0.65156(18) 0.0329(19) Uani 1 1 d DU . .
H70A H 0.5865 -0.8283 0.6681 0.039 Uiso 1 1 calc R . .
C71 C 0.6153(4) -0.6971(10) 0.62882(19) 0.035(2) Uani 1 1 d DU . .
H71A H 0.6597 -0.7240 0.6303 0.043 Uiso 1 1 calc R . .
C72 C 0.5935(3) -0.5967(9) 0.60429(19) 0.0306(18) Uani 1 1 d DU . .
H72A H 0.6234 -0.5558 0.5893 0.037 Uiso 1 1 calc R . .
C73 C -0.0224(5) 0.5309(18) 0.0888(2) 0.090(5) Uani 1 1 d U . .
H73A H -0.0175 0.6397 0.0822 0.135 Uiso 1 1 calc R . .
H73B H -0.0681 0.5092 0.0927 0.135 Uiso 1 1 calc R . .
H73C H -0.0070 0.4627 0.0715 0.135 Uiso 1 1 calc R . .
N101 N 0.5512(4) 0.0863(9) 0.37392(18) 0.0417(18) Uani 1 1 d U . .
C102 C 0.5893(4) 0.0592(11) 0.3543(2) 0.042(2) Uani 1 1 d U . .
C103 C 0.6411(5) 0.0220(13) 0.3296(2) 0.064(3) Uani 1 1 d U . .
H10B H 0.6836 0.0214 0.3405 0.096 Uiso 1 1 calc R . .
H10C H 0.6403 0.1010 0.3123 0.096 Uiso 1 1 calc R . .
H10D H 0.6325 -0.0805 0.3199 0.096 Uiso 1 1 calc R . .
C80 C -0.0288(18) 0.258(4) 0.4875(9) 0.123(12) Uani 0.50 1 d PDU . .
C81 C 0.0181(19) 0.135(4) 0.4747(8) 0.155(15) Uani 0.50 1 d PDU . .
O82 O 0.0330(8) 0.009(2) 0.5005(5) 0.090(5) Uani 0.50 1 d PDU . .
C83 C 0.0788(12) -0.119(3) 0.4890(7) 0.105(10) Uani 0.50 1 d PDU . .
C84 C 0.0801(14) -0.240(4) 0.5167(9) 0.120(12) Uani 0.50 1 d PDU . .
C90 C -0.0976(10) -0.074(2) 0.3582(5) 0.099(6) Uani 0.770(12) 1 d PDU . .
C91 C -0.1431(7) -0.175(2) 0.3708(4) 0.082(6) Uani 0.770(12) 1 d PDU . .
O92 O -0.1266(6) -0.2126(16) 0.4057(4) 0.095(4) Uani 0.770(12) 1 d PDU . .
C93 C -0.1694(10) -0.329(2) 0.4204(5) 0.119(8) Uani 0.770(12) 1 d PDU . .
C94 C -0.1447(9) -0.333(3) 0.4551(4) 0.116(8) Uani 0.770(12) 1 d PDU . .
C95 C -0.1025(19) -0.251(5) 0.4811(10) 0.047(11) Uani 0.230(12) 1 d PU . .
O96 O -0.1206(12) -0.184(4) 0.4292(8) 0.047(9) Uani 0.230(12) 1 d PU . .
C97 C -0.173(2) -0.214(7) 0.3932(15) 0.071(16) Uani 0.230(12) 1 d PU . .
OW1 O -0.0039(9) -0.077(2) 0.4368(4) 0.096(6) Uani 0.50 1 d PU . .
OW2 O 0.1401(8) -0.112(2) 0.4479(5) 0.093(6) Uani 0.50 1 d PU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
F6 P1 F3 89.3(4) . .
F6 P1 F5 179.6(4) . .
F3 P1 F5 90.8(4) . .
F6 P1 F4 89.7(3) . .
F3 P1 F4 178.1(4) . .
F5 P1 F4 90.2(4) . .
F6 P1 F1 89.2(3) . .
F3 P1 F1 90.7(3) . .
F5 P1 F1 91.1(3) . .
F4 P1 F1 90.9(3) . .
F6 P1 F2 91.2(3) . .
F3 P1 F2 89.4(3) . .
F5 P1 F2 88.5(3) . .
F4 P1 F2 89.0(3) . .
F1 P1 F2 179.6(3) . .
F8 P2 F8 179.9(7) 2_655 .
F8 P2 F7 91.0(5) 2_655 2_655
F8 P2 F7 89.1(5) . 2_655
F8 P2 F7 89.1(5) 2_655 .
F8 P2 F7 91.0(5) . .
F7 P2 F7 88.4(7) 2_655 .
F8 P2 F9 88.7(4) 2_655 .
F8 P2 F9 91.2(5) . .
F7 P2 F9 179.3(5) 2_655 .
F7 P2 F9 90.9(4) . .
F8 P2 F9 91.2(5) 2_655 2_655
F8 P2 F9 88.7(4) . 2_655
F7 P2 F9 90.9(4) 2_655 2_655
F7 P2 F9 179.3(5) . 2_655
F9 P2 F9 89.8(5) . 2_655
F33 P3 F33 165.8(17) . 2
F33 P3 F32 97.8(10) . 2
F33 P3 F32 67.9(10) 2 2
F33 P3 F32 67.9(10) . .
F33 P3 F32 97.8(10) 2 .
F32 P3 F32 29.9(12) 2 .
F33 P3 F35 88.4(8) . .
F33 P3 F35 90.1(8) 2 .
F32 P3 F35 84.2(10) 2 .
F32 P3 F35 84.1(10) . .
F33 P3 F35 90.1(8) . 2
F33 P3 F35 88.4(8) 2 2
F32 P3 F35 84.1(10) 2 2
F32 P3 F35 84.2(10) . 2
F35 P3 F35 167.9(9) . 2
F33 P3 F31 149.5(7) . 2
F33 P3 F31 34.3(7) 2 2
F32 P3 F31 85.3(8) 2 2
F32 P3 F31 110.7(9) . 2
F35 P3 F31 122.1(6) . 2
F35 P3 F31 59.9(6) 2 2
F33 P3 F31 34.3(7) . .
F33 P3 F31 149.5(7) 2 .
F32 P3 F31 110.7(9) 2 .
F32 P3 F31 85.3(8) . .
F35 P3 F31 59.9(6) . .
F35 P3 F31 122.1(6) 2 .
F31 P3 F31 163.8(11) 2 .
F33 P3 F30 97.1(8) . .
F33 P3 F30 97.1(8) 2 .
F32 P3 F30 165.1(6) 2 .
F32 P3 F30 165.0(6) . .
F35 P3 F30 96.1(4) . .
F35 P3 F30 96.1(4) 2 .
F31 P3 F30 81.9(5) 2 .
F31 P3 F30 81.9(5) . .
F33 P3 F34 60.8(8) . 2
F33 P3 F34 121.1(8) 2 2
F32 P3 F34 104.3(9) 2 2
F32 P3 F34 88.9(9) . 2
F35 P3 F34 148.7(5) . 2
F35 P3 F34 33.9(5) 2 2
F31 P3 F34 88.9(6) 2 2
F31 P3 F34 89.2(6) . 2
F30 P3 F34 83.3(5) . 2
F33 P3 F34 121.1(8) . .
F33 P3 F34 60.8(8) 2 .
F32 P3 F34 88.9(9) 2 .
F32 P3 F34 104.3(10) . .
F35 P3 F34 33.9(5) . .
F35 P3 F34 148.7(5) 2 .
F31 P3 F34 89.2(6) 2 .
F31 P3 F34 88.9(6) . .
F30 P3 F34 83.3(5) . .
F34 P3 F34 166.5(9) 2 .
F33 F31 F35 118.3(18) . .
F33 F31 P3 70.0(11) . .
F35 F31 P3 59.9(6) . .
F32 F32 P3 75.0(6) 2 .
F32 F32 F33 130.3(7) 2 .
P3 F32 F33 55.3(6) . .
F31 F33 P3 75.8(12) . .
F31 F33 F34 124.1(18) . 2
P3 F33 F34 61.8(6) . 2
F31 F33 F32 102.8(18) . .
P3 F33 F32 56.8(7) . .
F34 F33 F32 83.7(11) 2 .
F35 F34 F33 119.6(14) . 2
F35 F34 P3 71.4(9) . .
F33 F34 P3 57.4(6) 2 .
F34 F35 P3 74.7(9) . .
F34 F35 F31 123.9(12) . .
P3 F35 F31 60.2(5) . .
F41 P4 F44 87.1(7) . .
F41 P4 F46 91.6(7) . .
F44 P4 F46 90.9(6) . .
F41 P4 F45 90.4(6) . .
F44 P4 F45 89.1(6) . .
F46 P4 F45 178.0(8) . .
F41 P4 F43 91.6(6) . .
F44 P4 F43 178.0(7) . .
F46 P4 F43 90.8(6) . .
F45 P4 F43 89.3(5) . .
F41 P4 F42 178.8(8) . .
F44 P4 F42 92.5(8) . .
F46 P4 F42 89.5(8) . .
F45 P4 F42 88.5(7) . .
F43 P4 F42 88.7(7) . .
F55 P5 F51 91.1(12) . .
F55 P5 F54 92.5(12) . .
F51 P5 F54 90.2(10) . .
F55 P5 F52 90.6(9) . .
F51 P5 F52 178.0(11) . .
F54 P5 F52 90.8(8) . .
F55 P5 F56 177.9(12) . .
F51 P5 F56 90.7(10) . .
F54 P5 F56 86.6(9) . .
F52 P5 F56 87.5(7) . .
F55 P5 F53 97.1(13) . .
F51 P5 F53 92.3(11) . .
F54 P5 F53 170.0(12) . .
F52 P5 F53 86.5(9) . .
F56 P5 F53 83.7(10) . .
N1 Ru1 N19 176.3(3) . .
N1 Ru1 N13 79.4(2) . .
N19 Ru1 N13 99.0(2) . .
N1 Ru1 N31 97.9(2) . .
N19 Ru1 N31 78.9(2) . .
N13 Ru1 N31 96.6(2) . .
N1 Ru1 N12 78.9(2) . .
N19 Ru1 N12 102.8(2) . .
N13 Ru1 N12 158.2(2) . .
N31 Ru1 N12 89.0(2) . .
N1 Ru1 N30 104.1(2) . .
N19 Ru1 N30 79.0(2) . .
N13 Ru1 N30 87.4(2) . .
N31 Ru1 N30 157.9(2) . .
N12 Ru1 N30 95.4(2) . .
C2 N1 C6 120.5(6) . .
C2 N1 Ru1 119.3(4) . .
C6 N1 Ru1 119.7(4) . .
N1 C2 C3 121.5(6) . .
N1 C2 C18 111.3(6) . .
C3 C2 C18 127.2(6) . .
C2 C3 C4 119.5(7) . .
C2 C3 H3A 120.3 . .
C4 C3 H3A 120.3 . .
C3 C4 C5 118.4(6) . .
C3 C4 C43 120.0(6) . .
C5 C4 C43 121.6(6) . .
C6 C5 C4 119.9(6) . .
C6 C5 H5A 120.0 . .
C4 C5 H5A 120.0 . .
N1 C6 C5 120.2(6) . .
N1 C6 C7 111.8(6) . .
C5 C6 C7 128.1(6) . .
N12 C7 C8 120.4(6) . .
N12 C7 C6 115.4(6) . .
C8 C7 C6 124.1(6) . .
C9 C8 C7 119.9(6) . .
C9 C8 H8A 120.0 . .
C7 C8 H8A 120.0 . .
C8 C9 C10 119.6(7) . .
C8 C9 H9A 120.2 . .
C10 C9 H9A 120.2 . .
C9 C10 C11 119.2(7) . .
C9 C10 H10A 120.4 . .
C11 C10 H10A 120.4 . .
N12 C11 C10 122.0(6) . .
N12 C11 H11A 119.0 . .
C10 C11 H11A 119.0 . .
C11 N12 C7 118.8(6) . .
C11 N12 Ru1 127.5(4) . .
C7 N12 Ru1 113.6(5) . .
C14 N13 C18 118.1(6) . .
C14 N13 Ru1 128.0(5) . .
C18 N13 Ru1 113.6(4) . .
N13 C14 C15 122.5(7) . .
N13 C14 H14A 118.8 . .
C15 C14 H14A 118.8 . .
C16 C15 C14 119.5(7) . .
C16 C15 H15A 120.2 . .
C14 C15 H15A 120.2 . .
C15 C16 C17 119.5(8) . .
C15 C16 H16A 120.3 . .
C17 C16 H16A 120.3 . .
C18 C17 C16 118.8(8) . .
C18 C17 H17A 120.6 . .
C16 C17 H17A 120.6 . .
N13 C18 C17 121.6(6) . .
N13 C18 C2 115.6(6) . .
C17 C18 C2 122.7(7) . .
C20 N19 C24 120.5(6) . .
C20 N19 Ru1 119.9(5) . .
C24 N19 Ru1 119.4(5) . .
N19 C20 C21 120.0(7) . .
N19 C20 C36 111.9(6) . .
C21 C20 C36 128.1(7) . .
C20 C21 C22 120.6(7) . .
C20 C21 H21A 119.7 . .
C22 C21 H21A 119.7 . .
C23 C22 C21 118.4(7) . .
C23 C22 C37 120.6(8) . .
C21 C22 C37 121.0(8) . .
C22 C23 C24 120.0(7) . .
C22 C23 H23A 120.0 . .
C24 C23 H23A 120.0 . .
N19 C24 C23 120.5(7) . .
N19 C24 C25 111.7(6) . .
C23 C24 C25 127.8(7) . .
N30 C25 C26 120.4(7) . .
N30 C25 C24 116.3(7) . .
C26 C25 C24 123.3(7) . .
C25 C26 C27 120.1(8) . .
C25 C26 H26A 120.0 . .
C27 C26 H26A 120.0 . .
C28 C27 C26 118.7(8) . .
C28 C27 H27A 120.6 . .
C26 C27 H27A 120.6 . .
C27 C28 C29 119.7(8) . .
C27 C28 H28A 120.2 . .
C29 C28 H28A 120.2 . .
N30 C29 C28 121.3(7) . .
N30 C29 H29A 119.3 . .
C28 C29 H29A 119.3 . .
C29 N30 C25 119.7(7) . .
C29 N30 Ru1 126.3(5) . .
C25 N30 Ru1 113.5(5) . .
C32 N31 C36 118.9(6) . .
C32 N31 Ru1 126.5(5) . .
C36 N31 Ru1 114.3(4) . .
N31 C32 C33 122.1(7) . .
N31 C32 H32A 118.9 . .
C33 C32 H32A 118.9 . .
C34 C33 C32 119.4(7) . .
C34 C33 H33A 120.3 . .
C32 C33 H33A 120.3 . .
C33 C34 C35 119.4(7) . .
C33 C34 H34A 120.3 . .
C35 C34 H34A 120.3 . .
C36 C35 C34 119.0(7) . .
C36 C35 H35A 120.5 . .
C34 C35 H35A 120.5 . .
N31 C36 C35 121.2(7) . .
N31 C36 C20 114.8(6) . .
C35 C36 C20 124.0(6) . .
C38 C37 C42 117.6(7) . .
C38 C37 C22 121.3(7) . .
C42 C37 C22 121.0(8) . .
C39 C38 C37 121.6(8) . .
C39 C38 H38A 119.2 . .
C37 C38 H38A 119.2 . .
C38 C39 C40 119.7(9) . .
C38 C39 H39A 120.1 . .
C40 C39 H39A 120.1 . .
C41 C40 C39 118.7(8) . .
C41 C40 C73 121.4(9) . .
C39 C40 C73 119.7(9) . .
C40 C41 C42 122.0(9) . .
C40 C41 H41A 119.0 . .
C42 C41 H41A 119.0 . .
C41 C42 C37 120.3(8) . .
C41 C42 H42A 119.9 . .
C37 C42 H42A 119.9 . .
C44 C43 C64 117.2(6) . .
C44 C43 C4 120.4(6) . .
C64 C43 C4 122.2(6) . .
C43 C44 C45 123.0(6) . .
C43 C44 H44A 118.5 . .
C45 C44 H44A 118.5 . .
C44 C45 C65 118.0(6) . .
C44 C45 C46 121.1(6) . .
C65 C45 C46 120.9(6) . .
C51 C46 C47 118.4(7) . .
C51 C46 C45 119.0(6) . .
C47 C46 C45 122.6(7) . .
C48 C47 C46 120.4(8) . .
C48 C47 H47A 119.8 . .
C46 C47 H47A 119.8 . .
C47 C48 C49 121.2(8) . .
C47 C48 H48A 119.4 . .
C49 C48 H48A 119.4 . .
C48 C49 C50 119.5(8) . .
C48 C49 H49A 120.3 . .
C50 C49 H49A 120.3 . .
C49 C50 C51 121.2(7) . .
C49 C50 H50A 119.4 . .
C51 C50 H50A 119.4 . .
C46 C51 C50 119.2(7) . .
C46 C51 C52 120.1(6) . .
C50 C51 C52 120.7(7) . .
C53 C52 N66 119.2(6) . .
C53 C52 C51 120.7(6) . .
N66 C52 C51 120.0(6) . .
C54 C53 C52 123.2(6) . .
C54 C53 H53A 118.4 . .
C52 C53 H53A 118.4 . .
C53 C54 C55 116.1(6) . .
C53 C54 C67 121.6(6) . .
C55 C54 C67 122.3(6) . .
C56 C55 C54 122.9(6) . .
C56 C55 H55A 118.6 . .
C54 C55 H55A 118.6 . .
C55 C56 N66 119.3(6) . .
C55 C56 C57 120.8(6) . .
N66 C56 C57 119.9(6) . .
C62 C57 C58 118.8(6) . .
C62 C57 C56 120.7(6) . .
C58 C57 C56 120.5(6) . .
C59 C58 C57 121.1(7) . .
C59 C58 H58A 119.5 . .
C57 C58 H58A 119.5 . .
C58 C59 C60 120.6(7) . .
C58 C59 H59A 119.7 . .
C60 C59 H59A 119.7 . .
C61 C60 C59 119.1(7) . .
C61 C60 H60A 120.5 . .
C59 C60 H60A 120.5 . .
C60 C61 C62 121.2(7) . .
C60 C61 H61A 119.4 . .
C62 C61 H61A 119.4 . .
C57 C62 C61 119.2(6) . .
C57 C62 C63 118.8(6) . .
C61 C62 C63 122.0(6) . .
C64 C63 C65 117.7(6) . .
C64 C63 C62 121.7(6) . .
C65 C63 C62 120.6(6) . .
C63 C64 C43 123.2(6) . .
C63 C64 H64A 118.4 . .
C43 C64 H64A 118.4 . .
C45 C65 C63 120.8(6) . .
C45 C65 N66 119.4(6) . .
C63 C65 N66 119.7(6) . .
C52 N66 C56 119.3(5) . .
C52 N66 C65 120.6(5) . .
C56 N66 C65 120.1(5) . .
C68 C67 C72 117.9(6) . .
C68 C67 C54 120.7(6) . .
C72 C67 C54 121.4(6) . .
C69 C68 C67 121.2(7) . .
C69 C68 H68A 119.4 . .
C67 C68 H68A 119.4 . .
C68 C69 C70 119.7(7) . .
C68 C69 H69A 120.1 . .
C70 C69 H69A 120.1 . .
C69 C70 C71 119.8(7) . .
C69 C70 H70A 120.1 . .
C71 C70 H70A 120.1 . .
C72 C71 C70 120.4(7) . .
C72 C71 H71A 119.8 . .
C70 C71 H71A 119.8 . .
C71 C72 C67 121.0(7) . .
C71 C72 H72A 119.5 . .
C67 C72 H72A 119.5 . .
C40 C73 H73A 109.5 . .
C40 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C40 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
N101 C102 C103 178.0(10) . .
C102 C103 H10B 109.5 . .
C102 C103 H10C 109.5 . .
H10B C103 H10C 109.5 . .
C102 C103 H10D 109.5 . .
H10B C103 H10D 109.5 . .
H10C C103 H10D 109.5 . .
C84 C80 C81 118(4) 3_556 .
C84 C80 C83 56(2) 3_556 3_556
C81 C80 C83 95(2) . 3_556
O82 C81 C80 112(3) . .
O82 C81 O82 44.9(14) . 3_556
C80 C81 O82 85(2) . 3_556
O82 O82 C83 122(2) 3_556 .
O82 O82 C81 83(2) 3_556 .
C83 O82 C81 114(2) . .
O82 O82 C81 52.4(14) 3_556 3_556
C83 O82 C81 93.2(18) . 3_556
C81 O82 C81 135.1(14) . 3_556
O82 C83 C84 105(2) . .
O82 C83 C80 87.0(17) . 3_556
C84 C83 C80 35.5(17) . 3_556
C80 C84 C83 89(3) 3_556 .
C97 C91 C90 148(4) . .
C97 C91 O92 46(2) . .
C90 C91 O92 110.3(15) . .
O96 O92 C97 123(4) . .
O96 O92 C93 80(2) . .
C97 O92 C93 69(4) . .
O96 O92 C91 153(3) . .
C97 O92 C91 51(3) . .
C93 O92 C91 114.1(17) . .
O92 C93 C94 101.8(19) . .
O92 C93 C97 43(2) . .
C94 C93 C97 137(3) . .
O92 C93 O96 37.0(12) . .
C94 C93 O96 66.9(19) . .
C97 C93 O96 71(3) . .
C93 C94 C95 146(3) . .
C93 C94 O96 60.3(14) . .
C95 C94 O96 86(2) . .
O92 O96 C93 62.5(17) . .
O92 O96 C94 112(3) . .
C93 O96 C94 52.7(13) . .
O92 O96 C97 30(2) . .
C93 O96 C97 51(2) . .
C94 O96 C97 103(3) . .
O92 C97 C91 83(4) . .
O92 C97 C93 68(3) . .
C91 C97 C93 139(4) . .
O92 C97 O96 27(2) . .
C91 C97 O96 106(4) . .
C93 C97 O96 58(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 F6 1.567(6) .
P1 F3 1.572(6) .
P1 F5 1.575(6) .
P1 F4 1.582(5) .
P1 F1 1.585(5) .
P1 F2 1.610(5) .
P2 F8 1.551(6) 2_655
P2 F8 1.551(6) .
P2 F7 1.561(7) 2_655
P2 F7 1.561(7) .
P2 F9 1.587(7) .
P2 F9 1.587(7) 2_655
P3 F33 1.553(12) .
P3 F33 1.553(12) 2
P3 F32 1.582(11) 2
P3 F32 1.582(11) .
P3 F35 1.598(9) .
P3 F35 1.598(9) 2
P3 F31 1.603(12) 2
P3 F31 1.603(12) .
P3 F30 1.613(8) .
P3 F34 1.626(10) 2
P3 F34 1.626(10) .
F31 F33 0.93(2) .
F31 F35 1.597(18) .
F32 F32 0.82(3) 2
F32 F33 1.75(2) .
F33 F34 1.610(19) 2
F34 F35 0.941(14) .
F34 F33 1.611(19) 2
P4 F41 1.571(10) .
P4 F44 1.587(10) .
P4 F46 1.584(9) .
P4 F45 1.586(9) .
P4 F43 1.587(8) .
P4 F42 1.608(12) .
P5 F55 1.568(13) .
P5 F51 1.571(12) .
P5 F54 1.575(12) .
P5 F52 1.581(10) .
P5 F56 1.580(13) .
P5 F53 1.593(13) .
Ru1 N1 1.968(5) .
Ru1 N19 1.975(6) .
Ru1 N13 2.067(6) .
Ru1 N31 2.067(6) .
Ru1 N12 2.074(6) .
Ru1 N30 2.070(6) .
N1 C2 1.361(9) .
N1 C6 1.369(8) .
C2 C3 1.368(9) .
C2 C18 1.486(9) .
C3 C4 1.406(9) .
C3 H3A 0.9300 .
C4 C5 1.412(9) .
C4 C43 1.473(9) .
C5 C6 1.379(9) .
C5 H5A 0.9300 .
C6 C7 1.470(9) .
C7 N12 1.381(8) .
C7 C8 1.388(9) .
C8 C9 1.366(10) .
C8 H8A 0.9300 .
C9 C10 1.380(10) .
C9 H9A 0.9300 .
C10 C11 1.384(9) .
C10 H10A 0.9300 .
C11 N12 1.339(9) .
C11 H11A 0.9300 .
N13 C14 1.351(8) .
N13 C18 1.358(9) .
C14 C15 1.364(11) .
C14 H14A 0.9300 .
C15 C16 1.361(12) .
C15 H15A 0.9300 .
C16 C17 1.389(10) .
C16 H16A 0.9300 .
C17 C18 1.379(10) .
C17 H17A 0.9300 .
N19 C20 1.359(9) .
N19 C24 1.361(9) .
C20 C21 1.378(9) .
C20 C36 1.484(10) .
C21 C22 1.393(11) .
C21 H21A 0.9300 .
C22 C23 1.385(11) .
C22 C37 1.483(10) .
C23 C24 1.381(10) .
C23 H23A 0.9300 .
C24 C25 1.467(11) .
C25 N30 1.363(9) .
C25 C26 1.394(11) .
C26 C27 1.382(12) .
C26 H26A 0.9300 .
C27 C28 1.379(11) .
C27 H27A 0.9300 .
C28 C29 1.395(11) .
C28 H28A 0.9300 .
C29 N30 1.343(10) .
C29 H29A 0.9300 .
N31 C32 1.319(9) .
N31 C36 1.378(8) .
C32 C33 1.388(10) .
C32 H32A 0.9300 .
C33 C34 1.365(10) .
C33 H33A 0.9300 .
C34 C35 1.390(10) .
C34 H34A 0.9300 .
C35 C36 1.371(10) .
C35 H35A 0.9300 .
C37 C38 1.393(11) .
C37 C42 1.408(11) .
C38 C39 1.392(11) .
C38 H38A 0.9300 .
C39 C40 1.399(12) .
C39 H39A 0.9300 .
C40 C41 1.371(12) .
C40 C73 1.514(12) .
C41 C42 1.378(10) .
C41 H41A 0.9300 .
C42 H42A 0.9300 .
C43 C44 1.387(9) .
C43 C64 1.391(9) .
C44 C45 1.397(9) .
C44 H44A 0.9300 .
C45 C65 1.407(9) .
C45 C46 1.446(10) .
C46 C51 1.397(11) .
C46 C47 1.427(10) .
C47 C48 1.357(11) .
C47 H47A 0.9300 .
C48 C49 1.377(11) .
C48 H48A 0.9300 .
C49 C50 1.375(10) .
C49 H49A 0.9300 .
C50 C51 1.402(10) .
C50 H50A 0.9300 .
C51 C52 1.452(9) .
C52 C53 1.387(9) .
C52 N66 1.394(8) .
C53 C54 1.382(9) .
C53 H53A 0.9300 .
C54 C55 1.399(9) .
C54 C67 1.484(9) .
C55 C56 1.381(9) .
C55 H55A 0.9300 .
C56 N66 1.399(8) .
C56 C57 1.458(9) .
C57 C62 1.384(10) .
C57 C58 1.411(9) .
C58 C59 1.364(10) .
C58 H58A 0.9300 .
C59 C60 1.384(10) .
C59 H59A 0.9300 .
C60 C61 1.381(10) .
C60 H60A 0.9300 .
C61 C62 1.407(9) .
C61 H61A 0.9300 .
C62 C63 1.455(9) .
C63 C64 1.395(9) .
C63 C65 1.415(9) .
C64 H64A 0.9300 .
C65 N66 1.426(8) .
C67 C68 1.392(10) .
C67 C72 1.412(9) .
C68 C69 1.384(10) .
C68 H68A 0.9300 .
C69 C70 1.387(10) .
C69 H69A 0.9300 .
C70 C71 1.391(10) .
C70 H70A 0.9300 .
C71 C72 1.364(10) .
C71 H71A 0.9300 .
C72 H72A 0.9300 .
C73 H73A 0.9600 .
C73 H73B 0.9600 .
C73 H73C 0.9600 .
N101 C102 1.137(10) .
C102 C103 1.494(12) .
C103 H10B 0.9600 .
C103 H10C 0.9600 .
C103 H10D 0.9600 .
C80 C84 1.06(4) 3_556
C80 C81 1.51(2) .
C80 C83 1.83(4) 3_556
C81 O82 1.51(2) .
C81 O82 1.89(4) 3_556
O82 O82 1.34(3) 3_556
O82 C83 1.50(2) .
O82 C81 1.89(4) 3_556
C83 C84 1.51(2) .
C83 C80 1.83(4) 3_556
C84 C80 1.06(4) 3_556
C90 C91 1.36(2) .
C91 C97 1.15(6) .
C91 O92 1.465(17) .
O92 O96 0.98(3) .
O92 C97 1.06(4) .
O92 C93 1.447(19) .
C93 C94 1.47(2) .
C93 C97 1.46(6) .
C93 O96 1.61(3) .
C94 C95 1.50(4) .
C94 O96 1.70(4) .
O96 C97 1.80(6) .
