#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/80/4318090.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_4318090
loop_
_publ_author_name
'Matthew D. Hargreaves'
'Mary F. Mahon'
'Michael K. Whittlesey'
_publ_section_title
;
 Substitution Reactions of [Ru(dppe)(CO)(H2O)3][OTf]2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3137
_journal_page_last               3145
_journal_paper_doi               10.1021/ic020029z
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C45.5 H54 F6 N3 O7.5 P2 Ru S2'
_chemical_formula_weight         1104.05
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.1040(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.11030(10)
_cell_length_b                   21.97210(10)
_cell_length_c                   19.6937(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     5240.26(7)
_computing_data_reduction
'Denzo and Scalepack (otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       KappaCCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            82263
_diffrn_reflns_theta_full        27.12
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  1.055
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements (Blessing 1995)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.873
_refine_diff_density_min         -1.750
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.0018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         11508
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          1.450
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0650P)²+16.7663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1312
_reflns_number_gt                10152
_reflns_number_total             11508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020029z_3.cif
_cod_data_source_block           k01mkw6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'multiscan'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_formula_sum        'C45.50 H54 F6 N3 O7.50 P2 Ru S2'
_cod_database_code               4318090
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, -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
Ru1 Ru 0.244029(17) 0.225050(10) 0.223305(11) 0.01534(9) Uani 1 1 d . . .
S1 S 0.68410(8) 0.02622(4) 0.35421(4) 0.0320(2) Uani 1 1 d . . .
S2 S 0.1833(2) 0.14383(9) -0.06693(17) 0.1196(9) Uani 1 1 d . . .
P1 P 0.43766(6) 0.21230(3) 0.21614(4) 0.01486(15) Uani 1 1 d . . .
P2 P 0.26547(6) 0.18540(3) 0.33382(4) 0.01828(16) Uani 1 1 d . . .
O1 O 0.1976(2) 0.09685(11) 0.17006(14) 0.0406(6) Uani 1 1 d . . .
O2 O 0.7524(2) 0.01282(13) 0.41186(14) 0.0444(7) Uani 1 1 d . . .
O3 O 0.7162(3) -0.00416(17) 0.29297(16) 0.0651(10) Uani 1 1 d . . .
O4 O 0.6559(3) 0.08946(12) 0.34682(14) 0.0428(7) Uani 1 1 d . . .
O5 O 0.2039(8) 0.0771(4) -0.1163(4) 0.176(3) Uani 1 1 d . . .
O6 O 0.2896(4) 0.1634(2) -0.0482(3) 0.0987(17) Uani 1 1 d . . .
O7 O 0.1100(4) 0.1810(2) -0.1005(2) 0.0962(16) Uani 1 1 d . . .
F1 F 0.4818(3) -0.00242(19) 0.3234(3) 0.1071(15) Uani 1 1 d . . .
F2 F 0.5073(3) 0.0189(2) 0.4282(2) 0.0987(13) Uani 1 1 d . . .
F3 F 0.5630(4) -0.06666(16) 0.3890(3) 0.1142(16) Uani 1 1 d . . .
F4 F 0.0348(6) 0.0740(5) -0.0277(4) 0.286(7) Uani 1 1 d D . .
F5 F 0.1908(6) 0.0592(4) 0.0184(4) 0.224(5) Uani 1 1 d D . .
F6 F 0.1098(6) 0.1582(2) 0.0374(3) 0.141(2) Uani 1 1 d D . .
N1 N 0.2348(2) 0.29245(13) 0.08128(13) 0.0252(6) Uani 1 1 d . . .
N2 N -0.0103(2) 0.25489(15) 0.23759(16) 0.0332(7) Uani 1 1 d . . .
N3 N 0.2718(2) 0.36006(12) 0.27854(14) 0.0270(6) Uani 1 1 d . . .
C1 C 0.4805(2) 0.14695(13) 0.16579(14) 0.0195(6) Uani 1 1 d . . .
C2 C 0.4300(3) 0.13668(15) 0.10269(15) 0.0239(6) Uani 1 1 d . . .
H2 H 0.3752 0.1641 0.0866 0.029 Uiso 1 1 calc R . .
C3 C 0.4596(3) 0.08670(16) 0.06352(17) 0.0310(7) Uani 1 1 d . . .
H3 H 0.4260 0.0803 0.0205 0.037 Uiso 1 1 calc R . .
C4 C 0.5380(3) 0.04622(17) 0.08737(19) 0.0379(8) Uani 1 1 d . . .
H4 H 0.5580 0.0120 0.0606 0.046 Uiso 1 1 calc R . .
C5 C 0.5875(3) 0.05531(17) 0.1500(2) 0.0381(8) Uani 1 1 d . . .
H5 H 0.6404 0.0270 0.1664 0.046 Uiso 1 1 calc R . .
C6 C 0.5598(3) 0.10588(15) 0.18883(17) 0.0281(7) Uani 1 1 d . . .
H6 H 0.5952 0.1125 0.2313 0.034 Uiso 1 1 calc R . .
C7 C 0.5120(2) 0.27793(13) 0.18296(15) 0.0190(6) Uani 1 1 d . . .
C8 C 0.5315(3) 0.28234(15) 0.11327(17) 0.0272(7) Uani 1 1 d . . .
H8 H 0.5109 0.2499 0.0840 0.033 Uiso 1 1 calc R . .
C9 C 0.5814(3) 0.33441(18) 0.08674(19) 0.0361(8) Uani 1 1 d . . .
H9 H 0.5945 0.3373 0.0393 0.043 Uiso 1 1 calc R . .
C10 C 0.6118(3) 0.38156(16) 0.1286(2) 0.0360(8) Uani 1 1 d . . .
H10 H 0.6458 0.4168 0.1101 0.043 Uiso 1 1 calc R . .
C11 C 0.5927(3) 0.37771(16) 0.1977(2) 0.0329(8) Uani 1 1 d . . .
H11 H 0.6136 0.4104 0.2265 0.039 Uiso 1 1 calc R . .
C12 C 0.5429(3) 0.32599(15) 0.22536(18) 0.0263(6) Uani 1 1 d . . .
H12 H 0.5302 0.3235 0.2729 0.032 Uiso 1 1 calc R . .
C13 C 0.1782(3) 0.12286(14) 0.36191(15) 0.0227(6) Uani 1 1 d . . .
C14 C 0.0773(3) 0.11083(17) 0.33133(18) 0.0339(8) Uani 1 1 d . . .
H14 H 0.0554 0.1333 0.2923 0.041 Uiso 1 1 calc R . .
C15 C 0.0083(3) 0.0664(2) 0.3572(2) 0.0426(9) Uani 1 1 d . . .
H15 H -0.0607 0.0583 0.3360 0.051 Uiso 1 1 calc R . .
C16 C 0.0398(3) 0.03361(17) 0.41414(19) 0.0358(8) Uani 1 1 d . . .
H16 H -0.0078 0.0033 0.4321 0.043 Uiso 1 1 calc R . .
C17 C 0.1402(3) 0.04494(16) 0.44472(17) 0.0324(8) Uani 1 1 d . . .
H17 H 0.1619 0.0221 0.4835 0.039 Uiso 1 1 calc R . .
C18 C 0.2095(3) 0.08937(15) 0.41927(16) 0.0270(7) Uani 1 1 d . . .
H18 H 0.2784 0.0972 0.4407 0.032 Uiso 1 1 calc R . .
C19 C 0.2450(3) 0.24055(15) 0.40126(15) 0.0250(6) Uani 1 1 d . . .
C20 C 0.1374(3) 0.26182(17) 0.41171(18) 0.0327(7) Uani 1 1 d . . .
H20 H 0.0791 0.2475 0.3836 0.039 Uiso 1 1 calc R . .
C21 C 0.1150(4) 0.3034(2) 0.4624(2) 0.0437(10) Uani 1 1 d . . .
H21 H 0.0420 0.3181 0.4688 0.052 Uiso 1 1 calc R . .
C22 C 0.2001(4) 0.3235(2) 0.5038(2) 0.0523(11) Uani 1 1 d . . .
H22 H 0.1848 0.3515 0.5394 0.063 Uiso 1 1 calc R . .
C23 C 0.3062(4) 0.3035(2) 0.4940(2) 0.0538(12) Uani 1 1 d . . .
H23 H 0.3640 0.3182 0.5223 0.065 Uiso 1 1 calc R . .
C24 C 0.3299(3) 0.2617(2) 0.44235(18) 0.0385(8) Uani 1 1 d . . .
H24 H 0.4035 0.2480 0.4355 0.046 Uiso 1 1 calc R . .
C25 C 0.4876(2) 0.19975(14) 0.30300(14) 0.0193(6) Uani 1 1 d . . .
H25A H 0.5623 0.1814 0.3018 0.023 Uiso 1 1 calc R . .
H25B H 0.4927 0.2391 0.3272 0.023 Uiso 1 1 calc R . .
C26 C 0.4081(2) 0.15727(14) 0.34047(15) 0.0211(6) Uani 1 1 d . . .
H26A H 0.4296 0.1547 0.3889 0.025 Uiso 1 1 calc R . .
H26B H 0.4127 0.1159 0.3207 0.025 Uiso 1 1 calc R . .
C27 C 0.2150(3) 0.14415(15) 0.18859(16) 0.0249(6) Uani 1 1 d . . .
C28 C 0.2389(2) 0.26513(14) 0.13050(15) 0.0208(6) Uani 1 1 d . . .
C29 C 0.2233(3) 0.33434(16) 0.02327(17) 0.0314(8) Uani 1 1 d . . .
C30 C 0.3136(4) 0.3203(2) -0.0271(2) 0.0517(11) Uani 1 1 d . . .
H30A H 0.3857 0.3278 -0.0060 0.078 Uiso 1 1 calc R . .
H30B H 0.3052 0.3465 -0.0671 0.078 Uiso 1 1 calc R . .
H30C H 0.3086 0.2776 -0.0409 0.078 Uiso 1 1 calc R . .
C31 C 0.1099(4) 0.3241(2) -0.0071(2) 0.0500(11) Uani 1 1 d . . .
H31A H 0.1045 0.2822 -0.0239 0.075 Uiso 1 1 calc R . .
H31B H 0.0983 0.3526 -0.0448 0.075 Uiso 1 1 calc R . .
H31C H 0.0536 0.3309 0.0277 0.075 Uiso 1 1 calc R . .
C32 C 0.2341(5) 0.39796(19) 0.0523(2) 0.0585(14) Uani 1 1 d . . .
H32A H 0.1773 0.4043 0.0869 0.088 Uiso 1 1 calc R . .
H32B H 0.2248 0.4279 0.0159 0.088 Uiso 1 1 calc R . .
H32C H 0.3074 0.4028 0.0729 0.088 Uiso 1 1 calc R . .
C33 C 0.0804(3) 0.24179(15) 0.23306(16) 0.0256(6) Uani 1 1 d . . .
C34 C -0.1264(3) 0.2744(2) 0.2409(2) 0.0451(10) Uani 1 1 d . . .
C35 C -0.1695(4) 0.2720(3) 0.1688(3) 0.0687(16) Uani 1 1 d . . .
H35A H -0.1243 0.2982 0.1398 0.103 Uiso 1 1 calc R . .
H35B H -0.2463 0.2861 0.1678 0.103 Uiso 1 1 calc R . .
H35C H -0.1660 0.2300 0.1521 0.103 Uiso 1 1 calc R . .
C36 C -0.1263(4) 0.3394(3) 0.2690(4) 0.0779(18) Uani 1 1 d . . .
H36A H -0.0957 0.3393 0.3151 0.117 Uiso 1 1 calc R . .
H36B H -0.2021 0.3550 0.2701 0.117 Uiso 1 1 calc R . .
H36C H -0.0811 0.3655 0.2398 0.117 Uiso 1 1 calc R . .
C37 C -0.1851(4) 0.2318(4) 0.2884(4) 0.090(2) Uani 1 1 d . . .
H37A H -0.1858 0.1907 0.2689 0.136 Uiso 1 1 calc R . .
H37B H -0.2612 0.2458 0.2950 0.136 Uiso 1 1 calc R . .
H37C H -0.1466 0.2311 0.3322 0.136 Uiso 1 1 calc R . .
C38 C 0.2671(2) 0.31093(14) 0.26020(15) 0.0200(6) Uani 1 1 d . . .
C39 C 0.2758(3) 0.42438(16) 0.29921(19) 0.0334(8) Uani 1 1 d . . .
C40 C 0.3045(5) 0.46081(18) 0.2360(2) 0.0506(11) Uani 1 1 d . . .
H40A H 0.3748 0.4463 0.2174 0.076 Uiso 1 1 calc R . .
H40B H 0.3111 0.5040 0.2478 0.076 Uiso 1 1 calc R . .
H40C H 0.2462 0.4556 0.2019 0.076 Uiso 1 1 calc R . .
C41 C 0.1623(4) 0.4406(2) 0.3266(3) 0.0614(13) Uani 1 1 d . . .
H41A H 0.1065 0.4332 0.2915 0.092 Uiso 1 1 calc R . .
H41B H 0.1611 0.4836 0.3396 0.092 Uiso 1 1 calc R . .
H41C H 0.1462 0.4154 0.3664 0.092 Uiso 1 1 calc R . .
C42 C 0.3641(5) 0.4293(2) 0.3538(3) 0.0628(14) Uani 1 1 d . . .
H42A H 0.3453 0.4024 0.3918 0.094 Uiso 1 1 calc R . .
H42B H 0.3684 0.4714 0.3699 0.094 Uiso 1 1 calc R . .
H42C H 0.4356 0.4171 0.3349 0.094 Uiso 1 1 calc R . .
C43 C 0.5531(5) -0.0081(2) 0.3749(3) 0.0664(15) Uani 1 1 d . . .
C44 C 0.1224(8) 0.1113(6) -0.0046(5) 0.192(7) Uani 1 1 d D . .
O8 O 0.9353(13) 0.1319(4) 0.1451(6) 0.126(5) Uani 0.50 1 d P . .
C45 C 0.8935(10) 0.0262(7) 0.1904(5) 0.078(4) Uani 0.50 1 d P . .
H45A H 0.9652 0.0055 0.1929 0.116 Uiso 0.50 1 calc PR . .
H45B H 0.8374 -0.0024 0.1739 0.116 Uiso 0.50 1 calc PR . .
H45C H 0.8729 0.0408 0.2356 0.116 Uiso 0.50 1 calc PR . .
C46 C 0.9018(14) 0.0812(8) 0.1405(9) 0.101(5) Uani 0.50 1 d P . .
C47 C 0.871(3) 0.0502(10) 0.0686(9) 0.24(2) Uani 0.50 1 d P . .
H47A H 0.8324 0.0798 0.0399 0.364 Uiso 0.50 1 calc PR . .
H47B H 0.8229 0.0150 0.0764 0.364 Uiso 0.50 1 calc PR . .
H47C H 0.9387 0.0369 0.0459 0.364 Uiso 0.50 1 calc PR . .
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'
S S 0.1246 0.1234 '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'
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
C27 Ru1 C33 91.33(14) . . ?
C27 Ru1 C28 94.31(12) . . ?
C33 Ru1 C28 88.76(12) . . ?
C27 Ru1 C38 177.42(12) . . ?
C33 Ru1 C38 86.09(13) . . ?
C28 Ru1 C38 85.60(12) . . ?
C27 Ru1 P2 90.36(9) . . ?
C33 Ru1 P2 94.91(9) . . ?
C28 Ru1 P2 173.99(8) . . ?
C38 Ru1 P2 89.90(8) . . ?
C27 Ru1 P1 92.84(10) . . ?
C33 Ru1 P1 175.79(10) . . ?
C28 Ru1 P1 91.51(8) . . ?
C38 Ru1 P1 89.74(8) . . ?
P2 Ru1 P1 84.48(3) . . ?
O3 S1 O2 114.44(19) . . ?
O3 S1 O4 115.4(2) . . ?
O2 S1 O4 114.51(17) . . ?
O3 S1 C43 103.7(3) . . ?
O2 S1 C43 104.0(2) . . ?
O4 S1 C43 102.6(2) . . ?
O7 S2 O6 122.4(3) . . ?
O7 S2 C44 109.6(5) . . ?
O6 S2 C44 111.0(4) . . ?
O7 S2 O5 108.5(4) . . ?
O6 S2 O5 105.4(4) . . ?
C44 S2 O5 96.6(4) . . ?
C1 P1 C7 106.72(13) . . ?
C1 P1 C25 107.19(14) . . ?
C7 P1 C25 106.92(14) . . ?
C1 P1 Ru1 114.14(10) . . ?
C7 P1 Ru1 114.70(9) . . ?
C25 P1 Ru1 106.72(10) . . ?
C19 P2 C13 101.62(14) . . ?
C19 P2 C26 107.57(15) . . ?
C13 P2 C26 105.68(14) . . ?
C19 P2 Ru1 114.43(10) . . ?
C13 P2 Ru1 119.77(11) . . ?
C26 P2 Ru1 106.96(10) . . ?
C28 N1 C29 172.4(3) . . ?
C33 N2 C34 177.0(4) . . ?
C38 N3 C39 177.4(3) . . ?
C6 C1 C2 118.9(3) . . ?
C6 C1 P1 122.0(2) . . ?
C2 C1 P1 119.1(2) . . ?
C3 C2 C1 120.5(3) . . ?
C4 C3 C2 119.8(3) . . ?
C3 C4 C5 120.4(3) . . ?
C4 C5 C6 120.0(3) . . ?
C5 C6 C1 120.4(3) . . ?
C8 C7 C12 119.3(3) . . ?
C8 C7 P1 119.5(2) . . ?
C12 C7 P1 121.1(2) . . ?
C9 C8 C7 119.9(3) . . ?
C10 C9 C8 120.6(3) . . ?
C9 C10 C11 120.0(3) . . ?
C10 C11 C12 120.4(3) . . ?
C7 C12 C11 119.8(3) . . ?
C14 C13 C18 119.1(3) . . ?
C14 C13 P2 121.6(2) . . ?
C18 C13 P2 119.1(2) . . ?
C15 C14 C13 120.4(3) . . ?
C14 C15 C16 120.0(4) . . ?
C17 C16 C15 120.1(3) . . ?
C16 C17 C18 120.3(3) . . ?
C17 C18 C13 120.1(3) . . ?
C24 C19 C20 119.4(3) . . ?
C24 C19 P2 123.2(3) . . ?
C20 C19 P2 117.3(3) . . ?
C21 C20 C19 120.7(4) . . ?
C20 C21 C22 119.4(4) . . ?
C23 C22 C21 120.6(4) . . ?
C22 C23 C24 120.4(4) . . ?
C19 C24 C23 119.4(4) . . ?
C26 C25 P1 109.5(2) . . ?
C25 C26 P2 110.6(2) . . ?
O1 C27 Ru1 178.3(3) . . ?
N1 C28 Ru1 173.9(3) . . ?
N1 C29 C30 108.3(3) . . ?
N1 C29 C31 107.3(3) . . ?
C30 C29 C31 111.6(3) . . ?
N1 C29 C32 106.0(3) . . ?
C30 C29 C32 112.0(4) . . ?
C31 C29 C32 111.3(4) . . ?
N2 C33 Ru1 175.7(3) . . ?
N2 C34 C37 107.4(4) . . ?
N2 C34 C35 106.1(3) . . ?
C37 C34 C35 113.5(5) . . ?
N2 C34 C36 106.7(4) . . ?
C37 C34 C36 110.9(5) . . ?
C35 C34 C36 111.8(4) . . ?
N3 C38 Ru1 174.4(3) . . ?
N3 C39 C42 106.6(3) . . ?
N3 C39 C41 107.1(3) . . ?
C42 C39 C41 111.6(4) . . ?
N3 C39 C40 106.6(3) . . ?
C42 C39 C40 112.4(4) . . ?
C41 C39 C40 112.1(4) . . ?
F3 C43 F2 107.9(6) . . ?
F3 C43 F1 108.0(5) . . ?
F2 C43 F1 106.8(5) . . ?
F3 C43 S1 112.0(4) . . ?
F2 C43 S1 111.1(4) . . ?
F1 C43 S1 110.9(5) . . ?
F6 C44 F4 124.1(10) . . ?
F6 C44 F5 118.2(8) . . ?
F4 C44 F5 94.0(9) . . ?
F6 C44 S2 100.6(9) . . ?
F4 C44 S2 111.0(7) . . ?
F5 C44 S2 108.8(7) . . ?
O8 C46 C45 134.5(17) . . ?
O8 C46 C47 122.7(17) . . ?
C45 C46 C47 102.1(14) . . ?
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
Ru1 C27 1.937(3) . ?
Ru1 C33 2.025(3) . ?
Ru1 C28 2.030(3) . ?
Ru1 C38 2.041(3) . ?
Ru1 P2 2.3583(7) . ?
Ru1 P1 2.3660(7) . ?
S1 O3 1.433(3) . ?
S1 O2 1.434(3) . ?
S1 O4 1.438(3) . ?
S1 C43 1.804(6) . ?
S2 O7 1.375(5) . ?
S2 O6 1.405(5) . ?
S2 C44 1.601(14) . ?
S2 O5 1.778(8) . ?
P1 C1 1.821(3) . ?
P1 C7 1.822(3) . ?
P1 C25 1.834(3) . ?
P2 C19 1.815(3) . ?
P2 C13 1.820(3) . ?
P2 C26 1.839(3) . ?
O1 C27 1.121(4) . ?
F1 C43 1.337(7) . ?
F2 C43 1.328(7) . ?
F3 C43 1.322(6) . ?
F4 C44 1.415(10) . ?
F5 C44 1.482(11) . ?
F6 C44 1.332(8) . ?
N1 C28 1.141(4) . ?
N1 C29 1.474(4) . ?
N2 C33 1.140(4) . ?
N2 C34 1.471(4) . ?
N3 C38 1.140(4) . ?
N3 C39 1.471(4) . ?
C1 C6 1.394(4) . ?
C1 C2 1.402(4) . ?
C2 C3 1.389(5) . ?
C3 C4 1.383(5) . ?
C4 C5 1.385(5) . ?
C5 C6 1.390(5) . ?
C7 C8 1.396(4) . ?
C7 C12 1.397(4) . ?
C8 C9 1.396(5) . ?
C9 C10 1.374(6) . ?
C10 C11 1.382(6) . ?
C11 C12 1.398(5) . ?
C13 C14 1.387(5) . ?
C13 C18 1.400(4) . ?
C14 C15 1.384(5) . ?
C15 C16 1.385(5) . ?
C16 C17 1.379(6) . ?
C17 C18 1.382(5) . ?
C19 C24 1.388(5) . ?
C19 C20 1.400(5) . ?
C20 C21 1.380(5) . ?
C21 C22 1.386(7) . ?
C22 C23 1.373(7) . ?
C23 C24 1.400(6) . ?
C25 C26 1.532(4) . ?
C29 C30 1.509(6) . ?
C29 C31 1.514(5) . ?
C29 C32 1.516(6) . ?
C34 C37 1.503(7) . ?
C34 C35 1.512(6) . ?
C34 C36 1.531(8) . ?
C39 C42 1.519(6) . ?
C39 C41 1.520(6) . ?
C39 C40 1.521(5) . ?
O8 C46 1.188(19) . ?
C45 C46 1.56(2) . ?
C46 C47 1.62(3) . ?
