#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:41:49 +0100 (vie 25 de mar de 2016) $
#$Revision: 179731 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/27/7002703.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_7002703
loop_
_publ_author_name
'Cowley, Michael J.'
'Lynam, Jason M.'
'Moneypenny, Robert S.'
'Whitwood, Adrian C.'
'Wilson, Alastair J.'
_publ_section_title
;
 Ruthenium alkynyl, carbene and alkenyl complexes containing pendant
 uracil groups: an investigation into the formation of
 alkenyl-phosphonio complexes
;
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              9529
_journal_page_last               9542
_journal_paper_doi               10.1039/b912855g
_journal_year                    2009
_chemical_formula_moiety         'C48 H43 N2 O3 P2 Ru, C7 H8, C F3 O3 S'
_chemical_formula_sum            'C56 H51 F3 N2 O6 P2 Ru S'
_chemical_formula_weight         1100.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.0100(10)
_cell_angle_beta                 92.9140(10)
_cell_angle_gamma                108.1500(10)
_cell_formula_units_Z            2
_cell_length_a                   11.6129(5)
_cell_length_b                   14.4787(6)
_cell_length_c                   15.9001(6)
_cell_measurement_reflns_used    8129
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      2.36
_cell_volume                     2522.10(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38454
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03; (Sheldrick)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         14406
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0491P)²+1.1565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                12729
_reflns_number_total             14406
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912855g.txt
_cod_data_source_block           CCDC737833_compound5a[OTf]
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002703
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.41365(18) 0.57529(14) 0.63897(12) 0.0336(4) Uani 1 1 d . . .
H1 H 0.3628 0.5312 0.6774 0.040 Uiso 1 1 calc R . .
C2 C 0.39967(17) 0.66514(14) 0.61558(12) 0.0336(4) Uani 1 1 d . . .
H2 H 0.3356 0.6936 0.6338 0.040 Uiso 1 1 calc R . .
C3 C 0.48256(18) 0.69977(14) 0.55457(12) 0.0335(4) Uani 1 1 d . . .
H3 H 0.4878 0.7574 0.5228 0.040 Uiso 1 1 calc R . .
C4 C 0.55223(19) 0.63580(14) 0.54284(11) 0.0338(4) Uani 1 1 d . . .
H4 H 0.6148 0.6399 0.5011 0.041 Uiso 1 1 calc R . .
C5 C 0.50856(19) 0.55892(13) 0.59512(12) 0.0332(4) Uani 1 1 d . . .
H5 H 0.5370 0.5006 0.5971 0.040 Uiso 1 1 calc R . .
C6 C 0.70274(15) 0.83358(12) 0.67620(11) 0.0235(3) Uani 1 1 d . . .
C7 C 0.76717(17) 0.86615(13) 0.59734(12) 0.0284(3) Uani 1 1 d . . .
H7A H 0.8518 0.8655 0.6070 0.034 Uiso 1 1 calc R . .
H7B H 0.7279 0.8152 0.5499 0.034 Uiso 1 1 calc R . .
C8 C 0.77366(17) 0.96351(13) 0.56699(12) 0.0296(4) Uani 1 1 d . . .
C9 C 0.87960(18) 1.03236(14) 0.55807(13) 0.0335(4) Uani 1 1 d . . .
H9 H 0.9531 1.0221 0.5772 0.040 Uiso 1 1 calc R . .
C10 C 0.78610(19) 1.13784(14) 0.49198(13) 0.0337(4) Uani 1 1 d . . .
C11 C 0.66296(17) 0.98074(13) 0.53796(12) 0.0306(4) Uani 1 1 d . . .
C12 C 0.8310(2) 0.98991(16) 0.75374(15) 0.0468(5) Uani 1 1 d . . .
H12A H 0.9016 0.9836 0.7255 0.070 Uiso 1 1 calc R . .
H12B H 0.8551 1.0129 0.8138 0.070 Uiso 1 1 calc R . .
H12C H 0.8000 1.0370 0.7272 0.070 Uiso 1 1 calc R . .
C13 C 0.85044(18) 0.56582(17) 0.49106(13) 0.0375(4) Uani 1 1 d . . .
H13 H 0.8691 0.5940 0.4397 0.045 Uiso 1 1 calc R . .
C14 C 0.61259(16) 0.77482(16) 0.90708(11) 0.0330(4) Uani 1 1 d . . .
C15 C 0.6159(2) 0.7012(2) 0.95633(13) 0.0438(5) Uani 1 1 d . . .
H15 H 0.5656 0.6359 0.9395 0.053 Uiso 1 1 calc R . .
C16 C 0.6937(3) 0.7230(3) 1.03126(15) 0.0595(7) Uani 1 1 d . . .
H16 H 0.6951 0.6722 1.0649 0.071 Uiso 1 1 calc R . .
C17 C 0.7677(2) 0.8168(3) 1.05618(15) 0.0642(9) Uani 1 1 d . . .
H17 H 0.8197 0.8310 1.1069 0.077 Uiso 1 1 calc R . .
C18 C 0.7659(2) 0.8897(2) 1.00755(15) 0.0544(7) Uani 1 1 d . . .
H18 H 0.8172 0.9546 1.0246 0.065 Uiso 1 1 calc R . .
C19 C 0.68981(18) 0.86986(18) 0.93344(13) 0.0416(5) Uani 1 1 d . . .
H19 H 0.6901 0.9213 0.9002 0.050 Uiso 1 1 calc R . .
C20 C 0.26602(19) 0.69152(18) 0.80909(18) 0.0486(6) Uani 1 1 d . . .
H20 H 0.2725 0.7557 0.7962 0.058 Uiso 1 1 calc R . .
C21 C 0.1518(2) 0.6240(2) 0.8130(2) 0.0662(8) Uani 1 1 d . . .
H21 H 0.0813 0.6424 0.8016 0.079 Uiso 1 1 calc R . .
C22 C 0.1391(2) 0.5321(2) 0.8329(2) 0.0616(8) Uani 1 1 d . . .
H22 H 0.0608 0.4869 0.8368 0.074 Uiso 1 1 calc R . .
C23 C 0.2420(2) 0.5060(2) 0.84736(19) 0.0564(7) Uani 1 1 d . . .
H23 H 0.2344 0.4420 0.8613 0.068 Uiso 1 1 calc R . .
C24 C 0.35654(19) 0.57179(17) 0.84180(15) 0.0428(5) Uani 1 1 d . . .
H24 H 0.4263 0.5517 0.8506 0.051 Uiso 1 1 calc R . .
C25 C 0.37093(16) 0.66651(14) 0.82367(12) 0.0309(4) Uani 1 1 d . . .
C26 C 0.48170(16) 0.86555(14) 0.80642(12) 0.0305(4) Uani 1 1 d . . .
C27 C 0.47289(17) 0.90819(14) 0.73284(14) 0.0342(4) Uani 1 1 d . . .
H27 H 0.4917 0.8804 0.6811 0.041 Uiso 1 1 calc R . .
C28 C 0.4368(2) 0.99145(16) 0.73389(18) 0.0459(5) Uani 1 1 d . . .
H28 H 0.4306 1.0202 0.6831 0.055 Uiso 1 1 calc R . .
C29 C 0.4099(2) 1.03207(17) 0.8098(2) 0.0540(7) Uani 1 1 d . . .
H29 H 0.3861 1.0893 0.8110 0.065 Uiso 1 1 calc R . .
C30 C 0.4175(2) 0.98992(19) 0.88282(18) 0.0524(6) Uani 1 1 d . . .
H30 H 0.3989 1.0181 0.9345 0.063 Uiso 1 1 calc R . .
C31 C 0.45201(19) 0.90647(17) 0.88196(15) 0.0420(5) Uani 1 1 d . . .
H31 H 0.4555 0.8770 0.9327 0.050 Uiso 1 1 calc R . .
C32 C 0.72923(18) 0.56887(14) 0.80559(12) 0.0312(4) Uani 1 1 d . . .
C33 C 0.8208(2) 0.57266(19) 0.86690(14) 0.0438(5) Uani 1 1 d . . .
H33 H 0.8978 0.6216 0.8685 0.053 Uiso 1 1 calc R . .
C34 C 0.7999(3) 0.5050(2) 0.92598(17) 0.0596(7) Uani 1 1 d . . .
H34 H 0.8629 0.5082 0.9678 0.072 Uiso 1 1 calc R . .
C35 C 0.6897(3) 0.4337(2) 0.92443(18) 0.0598(7) Uani 1 1 d . . .
H35 H 0.6758 0.3883 0.9655 0.072 Uiso 1 1 calc R . .
C36 C 0.5988(3) 0.42800(18) 0.86300(17) 0.0525(6) Uani 1 1 d . . .
H36 H 0.5228 0.3777 0.8610 0.063 Uiso 1 1 calc R . .
C37 C 0.6179(2) 0.49557(15) 0.80399(14) 0.0401(4) Uani 1 1 d . . .
H37 H 0.5546 0.4916 0.7623 0.048 Uiso 1 1 calc R . .
C38 C 0.79450(16) 0.57970(13) 0.63566(12) 0.0289(3) Uani 1 1 d . . .
C39 C 0.7993(2) 0.48545(15) 0.64247(15) 0.0389(4) Uani 1 1 d . . .
H39 H 0.7836 0.4575 0.6943 0.047 Uiso 1 1 calc R . .
C40 C 0.8270(2) 0.43216(16) 0.57343(17) 0.0462(5) Uani 1 1 d . . .
H40 H 0.8284 0.3676 0.5783 0.055 Uiso 1 1 calc R . .
C41 C 0.85224(18) 0.47203(16) 0.49845(15) 0.0415(5) Uani 1 1 d . . .
H41 H 0.8709 0.4351 0.4518 0.050 Uiso 1 1 calc R . .
C42 C 0.82117(17) 0.61886(14) 0.55918(12) 0.0320(4) Uani 1 1 d . . .
H42 H 0.8193 0.6832 0.5535 0.038 Uiso 1 1 calc R . .
C43 C 0.89451(15) 0.74709(13) 0.75831(11) 0.0257(3) Uani 1 1 d . . .
C44 C 0.90182(17) 0.80011(16) 0.83667(13) 0.0375(4) Uani 1 1 d . . .
H44 H 0.8369 0.7815 0.8721 0.045 Uiso 1 1 calc R . .
C45 C 1.00315(19) 0.87994(19) 0.86339(15) 0.0480(6) Uani 1 1 d . . .
H45 H 1.0075 0.9153 0.9173 0.058 Uiso 1 1 calc R . .
C46 C 1.09817(19) 0.90862(18) 0.81224(15) 0.0468(5) Uani 1 1 d . . .
H46 H 1.1664 0.9646 0.8301 0.056 Uiso 1 1 calc R . .
C47 C 0.99227(17) 0.77448(14) 0.70823(12) 0.0318(4) Uani 1 1 d . . .
H47 H 0.9900 0.7377 0.6553 0.038 Uiso 1 1 calc R . .
C48 C 1.09294(18) 0.85539(16) 0.73543(14) 0.0390(4) Uani 1 1 d . . .
H48 H 1.1587 0.8740 0.7006 0.047 Uiso 1 1 calc R . .
N1 N 0.88650(15) 1.11665(12) 0.52259(11) 0.0350(3) Uani 1 1 d . . .
H1A H 0.9536 1.1625 0.5264 0.042 Uiso 1 1 d R . .
N2 N 0.67768(15) 1.06723(12) 0.50248(11) 0.0326(3) Uani 1 1 d . . .
H2A H 0.6128 1.0748 0.4796 0.039 Uiso 1 1 d R . .
O1 O 0.73612(12) 0.89503(9) 0.74589(8) 0.0300(3) Uani 1 1 d . . .
O2 O 0.79157(15) 1.21166(11) 0.45909(10) 0.0421(3) Uani 1 1 d . . .
O3 O 0.56009(13) 0.92449(10) 0.54358(10) 0.0392(3) Uani 1 1 d . . .
P1 P 0.52070(4) 0.75177(3) 0.80478(3) 0.02418(9) Uani 1 1 d . . .
P2 P 0.75107(4) 0.65119(3) 0.72235(3) 0.02331(9) Uani 1 1 d . . .
Ru1 Ru 0.587432(11) 0.702754(9) 0.678431(8) 0.02050(4) Uani 1 1 d . . .
C49 C 0.3320(4) 0.2393(3) 0.6755(2) 0.0534(12) Uani 0.556(4) 1 d PD A 1
F1 F 0.3686(7) 0.1828(6) 0.6223(3) 0.154(3) Uani 0.556(4) 1 d PD A 1
F2 F 0.3887(7) 0.3191(6) 0.6472(5) 0.154(4) Uani 0.556(4) 1 d PD A 1
F3 F 0.3811(5) 0.2373(5) 0.7519(3) 0.0731(14) Uani 0.556(4) 1 d PD A 1
O4 O 0.1193(3) 0.1217(3) 0.6978(2) 0.179(2) Uani 0.556(4) 1 d PD A 1
O5 O 0.13926(15) 0.20678(14) 0.57481(10) 0.0503(4) Uani 0.556(4) 1 d PD A 1
O6 O 0.1575(7) 0.2798(7) 0.7297(4) 0.211(7) Uani 0.556(4) 1 d PD A 1
S1 S 0.17468(16) 0.2126(2) 0.66637(9) 0.0731(7) Uani 0.556(4) 1 d PD A 1
C49A C 0.2700(6) 0.2711(6) 0.6968(5) 0.100(3) Uani 0.444(4) 1 d PD A 2
F1A F 0.3291(9) 0.2589(7) 0.7666(4) 0.116(3) Uani 0.444(4) 1 d PD A 2
F2A F 0.3518(8) 0.3392(3) 0.6643(5) 0.110(4) Uani 0.444(4) 1 d PD A 2
F3A F 0.1997(12) 0.3259(6) 0.7105(5) 0.187(6) Uani 0.444(4) 1 d PD A 2
O4A O 0.13926(15) 0.20678(14) 0.57481(10) 0.0503(4) Uani 0.444(4) 1 d PD A 2
O5A O 0.1193(3) 0.1217(3) 0.6978(2) 0.179(2) Uani 0.444(4) 1 d PD A 2
O6A O 0.2759(9) 0.1177(8) 0.6213(5) 0.164(6) Uani 0.444(4) 1 d PD A 2
S1A S 0.19133(15) 0.16641(11) 0.64073(14) 0.0469(5) Uani 0.444(4) 1 d PD A 2
C50 C 0.1503(6) 0.7596(4) 0.1891(2) 0.0483(15) Uani 0.507(7) 1 d PG B 3
C51 C 0.2654(5) 0.7990(5) 0.1616(4) 0.064(2) Uani 0.507(7) 1 d PG B 3
H51 H 0.3356 0.8109 0.1996 0.077 Uiso 0.507(7) 1 calc PR B 3
C52 C 0.2778(4) 0.8209(5) 0.0785(5) 0.077(2) Uani 0.507(7) 1 d PG B 3
H52 H 0.3565 0.8478 0.0596 0.092 Uiso 0.507(7) 1 calc PR B 3
C53 C 0.1752(5) 0.8034(6) 0.0229(3) 0.068(2) Uani 0.507(7) 1 d PG B 3
H53 H 0.1837 0.8184 -0.0339 0.082 Uiso 0.507(7) 1 calc PR B 3
C54 C 0.0601(4) 0.7641(7) 0.0505(3) 0.074(3) Uani 0.507(7) 1 d PG B 3
H54 H -0.0101 0.7521 0.0125 0.089 Uiso 0.507(7) 1 calc PR B 3
C55 C 0.0476(4) 0.7422(5) 0.1336(3) 0.0496(17) Uani 0.507(7) 1 d PG B 3
H55 H -0.0310 0.7153 0.1524 0.060 Uiso 0.507(7) 1 calc PR B 3
C56 C 0.1382(8) 0.7380(5) 0.2775(4) 0.083(3) Uani 0.507(7) 1 d P B 3
H56A H 0.0778 0.7648 0.3016 0.125 Uiso 0.507(7) 1 calc PR B 3
H56B H 0.2168 0.7677 0.3104 0.125 Uiso 0.507(7) 1 calc PR B 3
H56C H 0.1119 0.6670 0.2793 0.125 Uiso 0.507(7) 1 calc PR B 3
C50A C 0.1065(7) 0.7376(5) 0.1994(5) 0.073(3) Uani 0.493(7) 1 d PG B 4
H50A H 0.0726 0.7172 0.2504 0.088 Uiso 0.493(7) 1 calc PR B 4
C51A C 0.2320(6) 0.7723(4) 0.1966(4) 0.0596(18) Uani 0.493(7) 1 d PG B 4
C52A C 0.2817(4) 0.8022(5) 0.1219(5) 0.073(2) Uani 0.493(7) 1 d PG B 4
H52A H 0.3674 0.8259 0.1200 0.088 Uiso 0.493(7) 1 calc PR B 4
C53A C 0.2058(8) 0.7973(7) 0.0500(4) 0.085(3) Uani 0.493(7) 1 d PG B 4
H53A H 0.2397 0.8177 -0.0010 0.102 Uiso 0.493(7) 1 calc PR B 4
C54A C 0.0803(8) 0.7626(8) 0.0528(5) 0.097(5) Uani 0.493(7) 1 d PG B 4
H54A H 0.0285 0.7592 0.0037 0.117 Uiso 0.493(7) 1 calc PR B 4
C55A C 0.0307(4) 0.7327(7) 0.1275(7) 0.124(6) Uani 0.493(7) 1 d PG B 4
H55A H -0.0551 0.7090 0.1294 0.149 Uiso 0.493(7) 1 calc PR B 4
C56A C 0.3194(8) 0.7776(5) 0.2723(6) 0.091(3) Uani 0.493(7) 1 d P B 4
H56D H 0.3469 0.8442 0.3013 0.137 Uiso 0.493(7) 1 calc PR B 4
H56E H 0.3896 0.7604 0.2531 0.137 Uiso 0.493(7) 1 calc PR B 4
H56F H 0.2781 0.7318 0.3113 0.137 Uiso 0.493(7) 1 calc PR B 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 C1 C2 107.30(18) . . ?
C5 C1 Ru1 71.33(11) . . ?
C2 C1 Ru1 69.56(10) . . ?
C5 C1 H1 126.3 . . ?
C2 C1 H1 126.3 . . ?
Ru1 C1 H1 126.3 . . ?
C3 C2 C1 108.02(17) . . ?
C3 C2 Ru1 72.31(11) . . ?
C1 C2 Ru1 73.37(10) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
Ru1 C2 H2 125.8 . . ?
C2 C3 C4 108.23(17) . . ?
C2 C3 Ru1 70.96(10) . . ?
C4 C3 Ru1 71.53(10) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
Ru1 C3 H3 125.8 . . ?
C3 C4 C5 107.58(18) . . ?
C3 C4 Ru1 71.85(10) . . ?
C5 C4 Ru1 72.26(10) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 H4 126.1 . . ?
Ru1 C4 H4 126.1 . . ?
C1 C5 C4 108.78(17) . . ?
C1 C5 Ru1 72.76(10) . . ?
C4 C5 Ru1 70.86(10) . . ?
C1 C5 H5 125.5 . . ?
C4 C5 H5 125.5 . . ?
Ru1 C5 H5 125.5 . . ?
O1 C6 C7 116.85(15) . . ?
O1 C6 Ru1 120.55(12) . . ?
C7 C6 Ru1 122.35(12) . . ?
C8 C7 C6 120.88(15) . . ?
C8 C7 H7A 107.1 . . ?
C6 C7 H7A 107.1 . . ?
C8 C7 H7B 107.1 . . ?
C6 C7 H7B 107.1 . . ?
H7A C7 H7B 106.8 . . ?
C9 C8 C11 117.65(16) . . ?
C9 C8 C7 122.58(17) . . ?
C11 C8 C7 119.47(16) . . ?
C8 C9 N1 122.99(18) . . ?
C8 C9 H9 118.5 . . ?
N1 C9 H9 118.5 . . ?
O2 C10 N1 123.49(19) . . ?
O2 C10 N2 123.09(19) . . ?
N1 C10 N2 113.42(16) . . ?
O3 C11 N2 119.92(17) . . ?
O3 C11 C8 124.25(16) . . ?
N2 C11 C8 115.83(16) . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C41 C13 C42 119.7(2) . . ?
C41 C13 H13 120.2 . . ?
C42 C13 H13 120.2 . . ?
C15 C14 C19 118.09(19) . . ?
C15 C14 P1 123.01(17) . . ?
C19 C14 P1 118.71(17) . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.7(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 119.6(2) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 120.7(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C14 120.8(3) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
C25 C20 C21 121.0(2) . . ?
C25 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C22 C21 C20 121.1(2) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 118.7(2) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C22 C23 C24 120.8(2) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 121.0(2) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C20 117.26(18) . . ?
C24 C25 P1 121.98(15) . . ?
C20 C25 P1 120.24(16) . . ?
C27 C26 C31 118.97(19) . . ?
C27 C26 P1 121.08(14) . . ?
C31 C26 P1 119.80(17) . . ?
C26 C27 C28 120.7(2) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C29 C28 C27 119.5(2) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C30 C29 C28 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 120.5(2) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C26 120.1(2) . . ?
C30 C31 H31 120.0 . . ?
C26 C31 H31 120.0 . . ?
C33 C32 C37 118.68(19) . . ?
C33 C32 P2 123.07(16) . . ?
C37 C32 P2 118.14(15) . . ?
C32 C33 C34 120.2(2) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 120.7(2) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 119.7(2) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C35 C36 C37 120.2(2) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C32 120.5(2) . . ?
C36 C37 H37 119.8 . . ?
C32 C37 H37 119.8 . . ?
C42 C38 C39 118.03(17) . . ?
C42 C38 P2 119.65(14) . . ?
C39 C38 P2 122.30(15) . . ?
C40 C39 C38 120.2(2) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C41 C40 C39 120.8(2) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C40 C41 C13 119.88(19) . . ?
C40 C41 H41 120.1 . . ?
C13 C41 H41 120.1 . . ?
C13 C42 C38 121.42(19) . . ?
C13 C42 H42 119.3 . . ?
C38 C42 H42 119.3 . . ?
C44 C43 C47 118.72(17) . . ?
C44 C43 P2 117.82(14) . . ?
C47 C43 P2 123.25(14) . . ?
C45 C44 C43 120.41(19) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C46 C45 C44 120.6(2) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C48 C46 C45 119.4(2) . . ?
C48 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C48 C47 C43 120.26(18) . . ?
C48 C47 H47 119.9 . . ?
C43 C47 H47 119.9 . . ?
C46 C48 C47 120.56(19) . . ?
C46 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C9 N1 C10 123.10(17) . . ?
C9 N1 H1A 119.6 . . ?
C10 N1 H1A 116.5 . . ?
C10 N2 C11 126.99(17) . . ?
C10 N2 H2A 116.4 . . ?
C11 N2 H2A 116.3 . . ?
C6 O1 C12 125.20(16) . . ?
C26 P1 C14 100.03(9) . . ?
C26 P1 C25 99.33(9) . . ?
C14 P1 C25 105.19(9) . . ?
C26 P1 Ru1 115.34(6) . . ?
C14 P1 Ru1 122.77(6) . . ?
C25 P1 Ru1 111.15(6) . . ?
C43 P2 C32 103.76(9) . . ?
C43 P2 C38 102.81(8) . . ?
C32 P2 C38 101.81(8) . . ?
C43 P2 Ru1 116.74(6) . . ?
C32 P2 Ru1 118.03(6) . . ?
C38 P2 Ru1 111.63(6) . . ?
C6 Ru1 C2 119.86(7) . . ?
C6 Ru1 C4 105.34(7) . . ?
C2 Ru1 C4 61.47(7) . . ?
C6 Ru1 C3 95.85(7) . . ?
C2 Ru1 C3 36.73(8) . . ?
C4 Ru1 C3 36.62(7) . . ?
C6 Ru1 C5 140.43(7) . . ?
C2 Ru1 C5 61.11(7) . . ?
C4 Ru1 C5 36.88(7) . . ?
C3 Ru1 C5 60.99(7) . . ?
C6 Ru1 C1 155.97(7) . . ?
C2 Ru1 C1 37.07(7) . . ?
C4 Ru1 C1 61.03(8) . . ?
C3 Ru1 C1 61.12(7) . . ?
C5 Ru1 C1 35.91(8) . . ?
C6 Ru1 P1 90.91(5) . . ?
C2 Ru1 P1 90.14(5) . . ?
C4 Ru1 P1 151.46(6) . . ?
C3 Ru1 P1 119.92(5) . . ?
C5 Ru1 P1 128.01(6) . . ?
C1 Ru1 P1 94.99(5) . . ?
C6 Ru1 P2 88.33(5) . . ?
C2 Ru1 P2 148.73(5) . . ?
C4 Ru1 P2 100.26(5) . . ?
C3 Ru1 P2 136.14(5) . . ?
C5 Ru1 P2 88.81(5) . . ?
C1 Ru1 P2 112.72(5) . . ?
P1 Ru1 P2 103.585(16) . . ?
F2 C49 F1 96.2(7) . . ?
F2 C49 F3 109.3(5) . . ?
F1 C49 F3 107.8(5) . . ?
F2 C49 S1 113.6(5) . . ?
F1 C49 S1 112.5(5) . . ?
F3 C49 S1 115.6(4) . . ?
O6 S1 O4 102.3(5) . . ?
O6 S1 O5 125.6(4) . . ?
O4 S1 O5 110.6(2) . . ?
O6 S1 C49 102.1(4) . . ?
O4 S1 C49 109.5(3) . . ?
O5 S1 C49 105.96(17) . . ?
F2A C49A F3A 93.6(9) . . ?
F2A C49A F1A 103.2(7) . . ?
F3A C49A F1A 113.9(10) . . ?
F2A C49A S1A 122.0(7) . . ?
F3A C49A S1A 110.0(7) . . ?
F1A C49A S1A 112.9(7) . . ?
O6A S1A C49A 106.0(5) . . ?
C51 C50 C55 120.0 . . ?
C51 C50 C56 119.5(6) . . ?
C55 C50 C56 120.5(6) . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C50 120.0 . . ?
C54 C55 H55 120.0 . . ?
C50 C55 H55 120.0 . . ?
C51A C50A C55A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C55A C50A H50A 120.0 . . ?
C50A C51A C52A 120.0 . . ?
C50A C51A C56A 122.5(7) . . ?
C52A C51A C56A 117.5(7) . . ?
C53A C52A C51A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C52A C53A C54A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C53A C54A C55A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C54A C55A C50A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C50A C55A H55A 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C5 1.403(3) . ?
C1 C2 1.438(3) . ?
C1 Ru1 2.2849(18) . ?
C1 H1 1.0000 . ?
C2 C3 1.414(3) . ?
C2 Ru1 2.2345(18) . ?
C2 H2 1.0000 . ?
C3 C4 1.414(3) . ?
C3 Ru1 2.2521(18) . ?
C3 H3 1.0000 . ?
C4 C5 1.428(3) . ?
C4 Ru1 2.2480(17) . ?
C4 H4 1.0000 . ?
C5 Ru1 2.2665(17) . ?
C5 H5 1.0000 . ?
C6 O1 1.319(2) . ?
C6 C7 1.527(2) . ?
C6 Ru1 1.9541(17) . ?
C7 C8 1.511(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.344(3) . ?
C8 C11 1.445(3) . ?
C9 N1 1.370(2) . ?
C9 H9 0.9500 . ?
C10 O2 1.216(2) . ?
C10 N1 1.372(3) . ?
C10 N2 1.381(3) . ?
C11 O3 1.231(2) . ?
C11 N2 1.384(2) . ?
C12 O1 1.459(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C41 1.380(3) . ?
C13 C42 1.390(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(3) . ?
C14 C19 1.402(3) . ?
C14 P1 1.8447(18) . ?
C15 C16 1.408(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.373(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.366(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.389(3) . ?
C20 C21 1.390(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.359(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(3) . ?
C24 H24 0.9500 . ?
C25 P1 1.8492(19) . ?
C26 C27 1.383(3) . ?
C26 C31 1.399(3) . ?
C26 P1 1.8381(19) . ?
C27 C28 1.394(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.370(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.390(3) . ?
C32 C37 1.391(3) . ?
C32 P2 1.8325(19) . ?
C33 C34 1.392(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.369(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.390(3) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C42 1.395(3) . ?
C38 C39 1.396(3) . ?
C38 P2 1.8364(18) . ?
C39 C40 1.395(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.375(4) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.389(2) . ?
C43 C47 1.395(2) . ?
C43 P2 1.8311(18) . ?
C44 C45 1.385(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(3) . ?
C45 H45 0.9500 . ?
C46 C48 1.374(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.390(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
N1 H1A 0.8472 . ?
N2 H2A 0.8617 . ?
P1 Ru1 2.3220(4) . ?
P2 Ru1 2.3444(4) . ?
C49 F2 1.272(4) . ?
C49 F1 1.303(4) . ?
C49 F3 1.322(4) . ?
C49 S1 1.741(5) . ?
O4 S1 1.421(3) . ?
O5 S1 1.481(2) . ?
O6 S1 1.404(5) . ?
C49A F2A 1.302(5) . ?
C49A F3A 1.317(5) . ?
C49A F1A 1.328(5) . ?
C49A S1A 1.658(9) . ?
O6A S1A 1.408(4) . ?
C50 C51 1.3900 . ?
C50 C55 1.3900 . ?
C50 C56 1.470(7) . ?
C51 C52 1.3900 . ?
C51 H51 0.9500 . ?
C52 C53 1.3900 . ?
C52 H52 0.9500 . ?
C53 C54 1.3900 . ?
C53 H53 0.9500 . ?
C54 C55 1.3900 . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C50A C51A 1.3900 . ?
C50A C55A 1.3900 . ?
C50A H50A 0.9500 . ?
C51A C52A 1.3900 . ?
C51A C56A 1.514(9) . ?
C52A C53A 1.3900 . ?
C52A H52A 0.9500 . ?
C53A C54A 1.3900 . ?
C53A H53A 0.9500 . ?
C54A C55A 1.3900 . ?
C54A H54A 0.9500 . ?
C55A H55A 0.9500 . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A O3 0.86 2.03 2.862(2) 163.3 2_676
N1 H1A O5A 0.85 3.46 3.762(3) 104.8 1_665
N1 H1A O4A 0.85 2.13 2.861(2) 144.4 1_665
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 2.79(19) . . . . ?
Ru1 C1 C2 C3 64.49(12) . . . . ?
C5 C1 C2 Ru1 -61.71(12) . . . . ?
C1 C2 C3 C4 -3.0(2) . . . . ?
Ru1 C2 C3 C4 62.19(13) . . . . ?
C1 C2 C3 Ru1 -65.19(12) . . . . ?
C2 C3 C4 C5 2.1(2) . . . . ?
Ru1 C3 C4 C5 63.88(12) . . . . ?
C2 C3 C4 Ru1 -61.82(13) . . . . ?
C2 C1 C5 C4 -1.5(2) . . . . ?
Ru1 C1 C5 C4 -62.08(12) . . . . ?
C2 C1 C5 Ru1 60.57(12) . . . . ?
C3 C4 C5 C1 -0.3(2) . . . . ?
Ru1 C4 C5 C1 63.30(12) . . . . ?
C3 C4 C5 Ru1 -63.61(12) . . . . ?
O1 C6 C7 C8 -52.6(2) . . . . ?
Ru1 C6 C7 C8 133.10(15) . . . . ?
C6 C7 C8 C9 122.0(2) . . . . ?
C6 C7 C8 C11 -64.5(2) . . . . ?
C11 C8 C9 N1 -0.4(3) . . . . ?
C7 C8 C9 N1 173.20(18) . . . . ?
C9 C8 C11 O3 -178.8(2) . . . . ?
C7 C8 C11 O3 7.4(3) . . . . ?
C9 C8 C11 N2 0.7(3) . . . . ?
C7 C8 C11 N2 -173.06(17) . . . . ?
C19 C14 C15 C16 1.1(3) . . . . ?
P1 C14 C15 C16 176.10(17) . . . . ?
C14 C15 C16 C17 -0.5(4) . . . . ?
C15 C16 C17 C18 -0.2(4) . . . . ?
C16 C17 C18 C19 0.2(4) . . . . ?
C17 C18 C19 C14 0.4(3) . . . . ?
C15 C14 C19 C18 -1.1(3) . . . . ?
P1 C14 C19 C18 -176.28(15) . . . . ?
C25 C20 C21 C22 1.3(5) . . . . ?
C20 C21 C22 C23 -1.5(5) . . . . ?
C21 C22 C23 C24 0.0(5) . . . . ?
C22 C23 C24 C25 1.7(4) . . . . ?
C23 C24 C25 C20 -1.7(4) . . . . ?
C23 C24 C25 P1 -173.5(2) . . . . ?
C21 C20 C25 C24 0.3(4) . . . . ?
C21 C20 C25 P1 172.1(2) . . . . ?
C31 C26 C27 C28 0.9(3) . . . . ?
P1 C26 C27 C28 176.44(16) . . . . ?
C26 C27 C28 C29 0.3(3) . . . . ?
C27 C28 C29 C30 -0.7(3) . . . . ?
C28 C29 C30 C31 0.0(4) . . . . ?
C29 C30 C31 C26 1.2(3) . . . . ?
C27 C26 C31 C30 -1.7(3) . . . . ?
P1 C26 C31 C30 -177.24(17) . . . . ?
C37 C32 C33 C34 -0.9(3) . . . . ?
P2 C32 C33 C34 -176.9(2) . . . . ?
C32 C33 C34 C35 0.3(4) . . . . ?
C33 C34 C35 C36 0.9(5) . . . . ?
C34 C35 C36 C37 -1.4(4) . . . . ?
C35 C36 C37 C32 0.7(4) . . . . ?
C33 C32 C37 C36 0.4(3) . . . . ?
P2 C32 C37 C36 176.63(18) . . . . ?
C42 C38 C39 C40 -1.6(3) . . . . ?
P2 C38 C39 C40 176.84(17) . . . . ?
C38 C39 C40 C41 1.3(3) . . . . ?
C39 C40 C41 C13 0.1(3) . . . . ?
C42 C13 C41 C40 -1.0(3) . . . . ?
C41 C13 C42 C38 0.6(3) . . . . ?
C39 C38 C42 C13 0.7(3) . . . . ?
P2 C38 C42 C13 -177.82(15) . . . . ?
C47 C43 C44 C45 1.5(3) . . . . ?
P2 C43 C44 C45 -173.34(18) . . . . ?
C43 C44 C45 C46 0.5(4) . . . . ?
C44 C45 C46 C48 -1.9(4) . . . . ?
C44 C43 C47 C48 -2.2(3) . . . . ?
P2 C43 C47 C48 172.38(16) . . . . ?
C45 C46 C48 C47 1.3(4) . . . . ?
C43 C47 C48 C46 0.8(3) . . . . ?
C8 C9 N1 C10 -0.9(3) . . . . ?
O2 C10 N1 C9 -178.7(2) . . . . ?
N2 C10 N1 C9 1.6(3) . . . . ?
O2 C10 N2 C11 179.04(19) . . . . ?
N1 C10 N2 C11 -1.3(3) . . . . ?
O3 C11 N2 C10 179.69(19) . . . . ?
C8 C11 N2 C10 0.1(3) . . . . ?
C7 C6 O1 C12 -1.5(2) . . . . ?
Ru1 C6 O1 C12 172.89(16) . . . . ?
C27 C26 P1 C14 144.55(16) . . . . ?
C31 C26 P1 C14 -39.98(17) . . . . ?
C27 C26 P1 C25 -108.07(16) . . . . ?
C31 C26 P1 C25 67.40(17) . . . . ?
C27 C26 P1 Ru1 10.77(17) . . . . ?
C31 C26 P1 Ru1 -173.76(13) . . . . ?
C15 C14 P1 C26 147.55(17) . . . . ?
C19 C14 P1 C26 -37.47(16) . . . . ?
C15 C14 P1 C25 44.92(18) . . . . ?
C19 C14 P1 C25 -140.09(15) . . . . ?
C15 C14 P1 Ru1 -83.35(17) . . . . ?
C19 C14 P1 Ru1 91.63(15) . . . . ?
C24 C25 P1 C26 -169.33(18) . . . . ?
C20 C25 P1 C26 19.2(2) . . . . ?
C24 C25 P1 C14 -66.18(19) . . . . ?
C20 C25 P1 C14 122.34(19) . . . . ?
C24 C25 P1 Ru1 68.76(18) . . . . ?
C20 C25 P1 Ru1 -102.72(18) . . . . ?
C44 C43 P2 C32 -58.63(17) . . . . ?
C47 C43 P2 C32 126.78(16) . . . . ?
C44 C43 P2 C38 -164.39(15) . . . . ?
C47 C43 P2 C38 21.02(17) . . . . ?
C44 C43 P2 Ru1 73.07(16) . . . . ?
C47 C43 P2 Ru1 -101.52(15) . . . . ?
C33 C32 P2 C43 -13.77(19) . . . . ?
C37 C32 P2 C43 170.21(16) . . . . ?
C33 C32 P2 C38 92.75(19) . . . . ?
C37 C32 P2 C38 -83.27(17) . . . . ?
C33 C32 P2 Ru1 -144.70(16) . . . . ?
C37 C32 P2 Ru1 39.27(18) . . . . ?
C42 C38 P2 C43 -71.88(16) . . . . ?
C39 C38 P2 C43 109.68(17) . . . . ?
C42 C38 P2 C32 -179.15(16) . . . . ?
C39 C38 P2 C32 2.42(19) . . . . ?
C42 C38 P2 Ru1 54.03(16) . . . . ?
C39 C38 P2 Ru1 -124.40(16) . . . . ?
O1 C6 Ru1 C2 109.88(14) . . . . ?
C7 C6 Ru1 C2 -76.07(15) . . . . ?
O1 C6 Ru1 C4 175.45(13) . . . . ?
C7 C6 Ru1 C4 -10.50(15) . . . . ?
O1 C6 Ru1 C3 139.39(13) . . . . ?
C7 C6 Ru1 C3 -46.56(14) . . . . ?
O1 C6 Ru1 C5 -170.48(11) . . . . ?
C7 C6 Ru1 C5 3.57(19) . . . . ?
O1 C6 Ru1 C1 123.61(18) . . . . ?
C7 C6 Ru1 C1 -62.3(2) . . . . ?
O1 C6 Ru1 P1 19.19(13) . . . . ?
C7 C6 Ru1 P1 -166.76(12) . . . . ?
O1 C6 Ru1 P2 -84.37(13) . . . . ?
C7 C6 Ru1 P2 89.68(13) . . . . ?
C3 C2 Ru1 C6 55.04(13) . . . . ?
C1 C2 Ru1 C6 170.77(11) . . . . ?
C3 C2 Ru1 C4 -36.97(11) . . . . ?
C1 C2 Ru1 C4 78.76(12) . . . . ?
C1 C2 Ru1 C3 115.73(16) . . . . ?
C3 C2 Ru1 C5 -79.25(12) . . . . ?
C1 C2 Ru1 C5 36.48(11) . . . . ?
C3 C2 Ru1 C1 -115.73(16) . . . . ?
C3 C2 Ru1 P1 146.16(11) . . . . ?
C1 C2 Ru1 P1 -98.10(11) . . . . ?
C3 C2 Ru1 P2 -96.67(14) . . . . ?
C1 C2 Ru1 P2 19.06(18) . . . . ?
C3 C4 Ru1 C6 -78.94(13) . . . . ?
C5 C4 Ru1 C6 165.05(11) . . . . ?
C3 C4 Ru1 C2 37.07(12) . . . . ?
C5 C4 Ru1 C2 -78.94(13) . . . . ?
C5 C4 Ru1 C3 -116.01(18) . . . . ?
C3 C4 Ru1 C5 116.01(18) . . . . ?
C3 C4 Ru1 C1 79.59(13) . . . . ?
C5 C4 Ru1 C1 -36.42(12) . . . . ?
C3 C4 Ru1 P1 43.65(18) . . . . ?
C5 C4 Ru1 P1 -72.37(16) . . . . ?
C3 C4 Ru1 P2 -170.02(11) . . . . ?
C5 C4 Ru1 P2 73.97(12) . . . . ?
C2 C3 Ru1 C6 -134.41(11) . . . . ?
C4 C3 Ru1 C6 107.93(13) . . . . ?
C4 C3 Ru1 C2 -117.66(17) . . . . ?
C2 C3 Ru1 C4 117.66(17) . . . . ?
C2 C3 Ru1 C5 79.58(12) . . . . ?
C4 C3 Ru1 C5 -38.08(12) . . . . ?
C2 C3 Ru1 C1 38.33(11) . . . . ?
C4 C3 Ru1 C1 -79.33(13) . . . . ?
C2 C3 Ru1 P1 -39.97(12) . . . . ?
C4 C3 Ru1 P1 -157.64(10) . . . . ?
C2 C3 Ru1 P2 131.91(10) . . . . ?
C4 C3 Ru1 P2 14.25(16) . . . . ?
C1 C5 Ru1 C6 -140.67(12) . . . . ?
C4 C5 Ru1 C6 -22.99(17) . . . . ?
C1 C5 Ru1 C2 -37.66(11) . . . . ?
C4 C5 Ru1 C2 80.01(13) . . . . ?
C1 C5 Ru1 C4 -117.68(17) . . . . ?
C1 C5 Ru1 C3 -79.87(13) . . . . ?
C4 C5 Ru1 C3 37.81(12) . . . . ?
C4 C5 Ru1 C1 117.68(17) . . . . ?
C1 C5 Ru1 P1 27.02(13) . . . . ?
C4 C5 Ru1 P1 144.69(10) . . . . ?
C1 C5 Ru1 P2 133.40(11) . . . . ?
C4 C5 Ru1 P2 -108.93(11) . . . . ?
C5 C1 Ru1 C6 97.48(19) . . . . ?
C2 C1 Ru1 C6 -20.0(2) . . . . ?
C5 C1 Ru1 C2 117.45(17) . . . . ?
C5 C1 Ru1 C4 37.41(11) . . . . ?
C2 C1 Ru1 C4 -80.04(12) . . . . ?
C5 C1 Ru1 C3 79.48(12) . . . . ?
C2 C1 Ru1 C3 -37.97(11) . . . . ?
C2 C1 Ru1 C5 -117.45(17) . . . . ?
C5 C1 Ru1 P1 -158.94(11) . . . . ?
C2 C1 Ru1 P1 83.61(11) . . . . ?
C5 C1 Ru1 P2 -51.96(12) . . . . ?
C2 C1 Ru1 P2 -169.41(10) . . . . ?
C26 P1 Ru1 C6 49.32(8) . . . . ?
C14 P1 Ru1 C6 -72.96(10) . . . . ?
C25 P1 Ru1 C6 161.37(8) . . . . ?
C26 P1 Ru1 C2 -70.55(8) . . . . ?
C14 P1 Ru1 C2 167.17(10) . . . . ?
C25 P1 Ru1 C2 41.50(9) . . . . ?
C26 P1 Ru1 C4 -76.32(13) . . . . ?
C14 P1 Ru1 C4 161.40(13) . . . . ?
C25 P1 Ru1 C4 35.73(13) . . . . ?
C26 P1 Ru1 C3 -47.96(9) . . . . ?
C14 P1 Ru1 C3 -170.24(10) . . . . ?
C25 P1 Ru1 C3 64.09(9) . . . . ?
C26 P1 Ru1 C5 -122.87(9) . . . . ?
C14 P1 Ru1 C5 114.85(10) . . . . ?
C25 P1 Ru1 C5 -10.82(9) . . . . ?
C26 P1 Ru1 C1 -107.36(8) . . . . ?
C14 P1 Ru1 C1 130.37(10) . . . . ?
C25 P1 Ru1 C1 4.70(8) . . . . ?
C26 P1 Ru1 P2 137.81(6) . . . . ?
C14 P1 Ru1 P2 15.54(9) . . . . ?
C25 P1 Ru1 P2 -110.13(7) . . . . ?
C43 P2 Ru1 C6 13.57(8) . . . . ?
C32 P2 Ru1 C6 138.32(9) . . . . ?
C38 P2 Ru1 C6 -104.26(8) . . . . ?
C43 P2 Ru1 C2 169.29(12) . . . . ?
C32 P2 Ru1 C2 -65.96(13) . . . . ?
C38 P2 Ru1 C2 51.46(13) . . . . ?
C43 P2 Ru1 C4 118.86(8) . . . . ?
C32 P2 Ru1 C4 -116.39(9) . . . . ?
C38 P2 Ru1 C4 1.03(9) . . . . ?
C43 P2 Ru1 C3 110.28(10) . . . . ?
C32 P2 Ru1 C3 -124.97(10) . . . . ?
C38 P2 Ru1 C3 -7.56(10) . . . . ?
C43 P2 Ru1 C5 154.09(8) . . . . ?
C32 P2 Ru1 C5 -81.15(9) . . . . ?
C38 P2 Ru1 C5 36.26(8) . . . . ?
C43 P2 Ru1 C1 -178.39(8) . . . . ?
C32 P2 Ru1 C1 -53.64(9) . . . . ?
C38 P2 Ru1 C1 63.78(9) . . . . ?
C43 P2 Ru1 P1 -76.96(7) . . . . ?
C32 P2 Ru1 P1 47.79(7) . . . . ?
C38 P2 Ru1 P1 165.21(7) . . . . ?
F2 C49 S1 O6 -73.4(7) . . . . ?
F1 C49 S1 O6 178.7(6) . . . . ?
F3 C49 S1 O6 54.2(7) . . . . ?
F2 C49 S1 O4 178.8(5) . . . . ?
F1 C49 S1 O4 70.8(5) . . . . ?
F3 C49 S1 O4 -53.7(5) . . . . ?
F2 C49 S1 O5 59.5(5) . . . . ?
F1 C49 S1 O5 -48.5(5) . . . . ?
F3 C49 S1 O5 -173.0(4) . . . . ?
F2A C49A S1A O6A 65.9(9) . . . . ?
F3A C49A S1A O6A 173.7(7) . . . . ?
F1A C49A S1A O6A -57.8(8) . . . . ?
C55 C50 C51 C52 0.0 . . . . ?
C56 C50 C51 C52 -179.2(5) . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C50 0.0 . . . . ?
C51 C50 C55 C54 0.0 . . . . ?
C56 C50 C55 C54 179.2(6) . . . . ?
C55A C50A C51A C52A 0.0 . . . . ?
C55A C50A C51A C56A -178.9(6) . . . . ?
C50A C51A C52A C53A 0.0 . . . . ?
C56A C51A C52A C53A 178.9(6) . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C52A C53A C54A C55A 0.0 . . . . ?
C53A C54A C55A C50A 0.0 . . . . ?
C51A C50A C55A C54A 0.0 . . . . ?
