#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:37:01 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224297 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/93/7049361.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_7049361
loop_
_publ_author_name
'Hey, Daniela A.'
'Fischer, Pauline J.'
'Baratta, Walter'
'Kühn, Fritz E'
_publ_section_title
;
 Ru(O₂CCF₃)₂(PPh₃)₂
 and ruthenium phosphine complexes bearing fluoroacetate ligands:
 synthesis, characterization and catalytic activity.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4625
_journal_page_last               4635
_journal_paper_doi               10.1039/c9dt00334g
_journal_volume                  48
_journal_year                    2019
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C80 H62 F12 O9 P4 Ru2'
_chemical_formula_sum            'C80 H62 F12 O9 P4 Ru2'
_chemical_formula_weight         1721.32
_space_group_IT_number           73
_space_group_name_Hall           '-I 2b 2c'
_space_group_name_H-M_alt        'I b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      73
_symmetry_space_group_name_Hall  '-I 2b 2c'
_symmetry_space_group_name_H-M   'I b c a'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2019-01-22 deposited with the CCDC.    2019-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.9960(14)
_cell_length_b                   30.198(4)
_cell_length_c                   44.214(5)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.6722
_cell_measurement_theta_min      2.2168
_cell_volume                     16017(3)
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            281355
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  0.7369
_exptl_absorpt_correction_T_min  0.6927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             6960
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.105
_platon_squeeze_details
;
The unit cell contains 14 disordered molecules of dichloro methane which were
treated as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         6.577
_refine_diff_density_min         -1.270
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7083
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[Σ²(FO²)+(0.0676P)²+286.5905P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1707
_reflns_number_gt                6223
_reflns_number_total             7083
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c9dt00334g2.cif
_cod_data_source_block           complex1a
_cod_depositor_comments
'Adding full bibliography for 7049354--7049361.cif.'
_cod_database_code               7049361
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2-y,z
3 x,-y,1/2-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 x,1/2+y,-z
7 -x,y,1/2+z
8 x,1/2-y,1/2+z
9 1/2+x,1/2+y,1/2+z
10 1/2-x,-y,1/2+z
11 1/2+x,1/2-y,-z
12 1/2-x,y,-z
13 1/2-x,1/2-y,1/2-z
14 1/2+x,y,1/2-z
15 1/2-x,1/2+y,z
16 1/2+x,-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru Uani 0.45617(3) 0.31227(2) 0.37902(2) 1.000 0.0165(1) d . . .
P1 P Uani 0.41801(11) 0.36429(4) 0.41526(3) 1.000 0.0189(4) d . . .
P2 P Uani 0.51144(11) 0.36177(4) 0.34247(3) 1.000 0.0180(4) d . . .
F1 F Uani 0.7994(8) 0.32182(19) 0.42443(15) 0.765(8) 0.0367(14) d DUP A 1
F1A F Uani 0.806(3) 0.3257(5) 0.4315(5) 0.235(8) 0.038(3) d DUP A 2
F2 F Uani 0.7500(5) 0.27499(18) 0.45761(11) 0.765(8) 0.0430(16) d DUP A 1
F2A F Uani 0.7991(15) 0.2584(6) 0.4462(4) 0.235(8) 0.045(3) d DUP A 2
F3 F Uani 0.8428(4) 0.2531(2) 0.41972(16) 0.765(8) 0.0543(18) d DUP A 1
F3A F Uani 0.8515(13) 0.2730(6) 0.4015(4) 0.235(8) 0.044(3) d DUP A 2
F4 F Uani 0.1255(3) 0.33489(12) 0.32204(10) 1.000 0.0470(14) d . . .
F5 F Uani 0.1067(3) 0.26741(13) 0.30881(9) 1.000 0.0463(12) d . . .
F6 F Uani 0.0726(3) 0.28695(14) 0.35441(8) 1.000 0.0432(11) d . . .
O1 O Uani 0.50000 0.25000 0.35370(11) 1.000 0.0187(14) d SDT . .
O2 O Uani 0.6094(3) 0.30730(11) 0.40116(8) 1.000 0.0211(10) d . . .
O3 O Uani 0.6283(3) 0.23343(11) 0.40920(8) 1.000 0.0240(11) d . . .
O4 O Uani 0.3004(3) 0.31315(11) 0.35763(8) 1.000 0.0202(10) d . . .
O5 O Uani 0.3061(3) 0.24984(13) 0.33061(9) 1.000 0.0287(11) d . . .
C1 C Uani 0.4595(4) 0.34293(16) 0.45274(11) 1.000 0.0200(14) d . . .
C2 C Uani 0.3844(5) 0.31525(17) 0.46754(12) 1.000 0.0233(17) d . . .
C3 C Uani 0.4087(5) 0.29869(18) 0.49611(12) 1.000 0.0280(17) d . . .
C4 C Uani 0.5078(5) 0.30993(18) 0.51031(12) 1.000 0.0280(16) d . . .
C5 C Uani 0.5819(6) 0.3370(2) 0.49577(14) 1.000 0.0363(19) d . . .
C6 C Uani 0.5590(5) 0.35351(19) 0.46711(13) 1.000 0.0287(17) d . . .
C7 C Uani 0.2738(5) 0.37971(16) 0.42496(12) 1.000 0.0237(16) d . . .
C8 C Uani 0.1842(5) 0.36454(18) 0.40835(13) 1.000 0.0277(17) d . . .
C9 C Uani 0.0751(5) 0.3732(2) 0.41842(14) 1.000 0.0327(17) d . . .
C10 C Uani 0.0561(5) 0.3966(2) 0.44412(14) 1.000 0.0323(17) d . . .
C11 C Uani 0.1452(5) 0.4119(2) 0.46078(13) 1.000 0.0347(19) d . . .
C12 C Uani 0.2543(5) 0.40340(18) 0.45148(12) 1.000 0.0273(17) d . . .
C13 C Uani 0.4939(5) 0.41681(16) 0.41359(11) 1.000 0.0200(14) d . . .
C14 C Uani 0.6090(5) 0.41558(17) 0.40862(12) 1.000 0.0240(16) d . . .
C15 C Uani 0.6712(5) 0.45442(19) 0.40765(13) 1.000 0.0287(17) d . . .
C16 C Uani 0.6191(5) 0.49477(19) 0.41097(14) 1.000 0.0320(17) d . . .
C17 C Uani 0.5038(5) 0.49672(18) 0.41517(13) 1.000 0.0287(17) d . . .
C18 C Uani 0.4430(5) 0.45775(17) 0.41628(12) 1.000 0.0243(17) d . . .
C19 C Uani 0.4434(4) 0.41631(16) 0.34397(11) 1.000 0.0193(14) d . . .
C20 C Uani 0.4983(5) 0.45632(17) 0.33986(12) 1.000 0.0233(17) d . . .
C21 C Uani 0.4409(5) 0.49604(18) 0.34024(13) 1.000 0.0280(17) d . . .
C22 C Uani 0.3267(5) 0.49652(18) 0.34470(13) 1.000 0.0277(17) d . . .
C23 C Uani 0.2714(5) 0.45703(17) 0.34910(12) 1.000 0.0250(17) d . . .
C24 C Uani 0.3288(5) 0.41723(17) 0.34911(11) 1.000 0.0220(16) d . . .
C25 C Uani 0.6577(4) 0.37472(16) 0.33394(12) 1.000 0.0207(16) d . . .
C26 C Uani 0.6844(5) 0.39828(18) 0.30773(14) 1.000 0.0287(17) d . . .
C27 C Uani 0.7939(5) 0.40576(19) 0.29995(15) 1.000 0.0337(17) d . . .
C28 C Uani 0.8787(5) 0.38871(18) 0.31800(15) 1.000 0.0320(19) d . . .
C29 C Uani 0.8546(5) 0.3653(2) 0.34349(15) 1.000 0.0347(19) d . . .
C30 C Uani 0.7435(5) 0.35777(18) 0.35144(13) 1.000 0.0273(17) d . . .
C31 C Uani 0.4693(5) 0.34239(16) 0.30466(11) 1.000 0.0207(14) d . . .
C32 C Uani 0.5439(5) 0.31633(16) 0.28793(12) 1.000 0.0250(16) d . . .
C33 C Uani 0.5167(6) 0.30301(18) 0.25891(13) 1.000 0.0320(19) d . . .
C34 C Uani 0.4156(6) 0.31432(19) 0.24622(13) 1.000 0.038(2) d . . .
C35 C Uani 0.3409(5) 0.33892(19) 0.26255(13) 1.000 0.0317(17) d . . .
C36 C Uani 0.3676(5) 0.35339(17) 0.29162(12) 1.000 0.0260(17) d . . .
C37 C Uani 0.6547(5) 0.27264(18) 0.41067(12) 1.000 0.0237(17) d . . .
C38 C Uani 0.7627(7) 0.2805(2) 0.42786(19) 0.765(8) 0.0323(16) d DUP A 1
C38A C Uani 0.7796(17) 0.2848(7) 0.4227(4) 0.235(8) 0.038(2) d DUP A 2
C39 C Uani 0.2630(5) 0.28388(17) 0.34025(12) 1.000 0.0243(17) d . . .
C40 C Uani 0.1414(5) 0.29329(19) 0.33104(12) 1.000 0.0267(17) d . . .
H1 H Uiso 0.4455(14) 0.244(2) 0.3425(4) 1.000 0.0280 d DU . .
H2 H Uiso 0.31604 0.30763 0.45803 1.000 0.0280 c RU . .
H3 H Uiso 0.35729 0.27960 0.50594 1.000 0.0330 c RU . .
H4 H Uiso 0.52406 0.29894 0.52996 1.000 0.0340 c RU . .
H5 H Uiso 0.65000 0.34461 0.50541 1.000 0.0430 c RU . .
H6 H Uiso 0.61164 0.37212 0.45729 1.000 0.0350 c RU . .
H8 H Uiso 0.19606 0.34833 0.39023 1.000 0.0330 c RU . .
H9 H Uiso 0.01359 0.36253 0.40702 1.000 0.0390 c RU . .
H10 H Uiso -0.01801 0.40240 0.45057 1.000 0.0390 c RU . .
H11 H Uiso 0.13224 0.42843 0.47873 1.000 0.0410 c RU . .
H12 H Uiso 0.31530 0.41374 0.46324 1.000 0.0330 c RU . .
H14 H Uiso 0.64518 0.38788 0.40587 1.000 0.0290 c RU . .
H15 H Uiso 0.74954 0.45312 0.40470 1.000 0.0340 c RU . .
H16 H Uiso 0.66163 0.52129 0.41040 1.000 0.0380 c RU . .
H17 H Uiso 0.46743 0.52450 0.41724 1.000 0.0340 c RU . .
H18 H Uiso 0.36448 0.45916 0.41895 1.000 0.0290 c RU . .
H20 H Uiso 0.57660 0.45642 0.33672 1.000 0.0280 c RU . .
H21 H Uiso 0.48000 0.52309 0.33743 1.000 0.0340 c RU . .
H22 H Uiso 0.28699 0.52373 0.34473 1.000 0.0330 c RU . .
H23 H Uiso 0.19303 0.45712 0.35216 1.000 0.0300 c RU . .
H24 H Uiso 0.28978 0.39036 0.35265 1.000 0.0260 c RU . .
H26 H Uiso 0.62643 0.40924 0.29515 1.000 0.0340 c RU . .
H27 H Uiso 0.81149 0.42246 0.28237 1.000 0.0400 c RU . .
H28 H Uiso 0.95432 0.39347 0.31247 1.000 0.0380 c RU . .
H29 H Uiso 0.91306 0.35408 0.35580 1.000 0.0420 c RU . .
H30 H Uiso 0.72659 0.34090 0.36898 1.000 0.0330 c RU . .
H32 H Uiso 0.61324 0.30781 0.29654 1.000 0.0300 c RU . .
H33 H Uiso 0.56831 0.28586 0.24758 1.000 0.0380 c RU . .
H34 H Uiso 0.39788 0.30509 0.22625 1.000 0.0460 c RU . .
H35 H Uiso 0.27050 0.34617 0.25403 1.000 0.0380 c RU . .
H36 H Uiso 0.31585 0.37094 0.30260 1.000 0.0310 c RU . .
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'
F F 0.0171 0.0103 ' 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'
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
P1 Ru1 P2 95.94(5) . . yes
P1 Ru1 O1 165.42(12) . . yes
P1 Ru1 O2 84.10(10) . . yes
P1 Ru1 O4 97.41(10) . . yes
P1 Ru1 O3 84.99(10) . 2_655 yes
P2 Ru1 O1 97.25(11) . . yes
P2 Ru1 O2 97.03(10) . . yes
P2 Ru1 O4 86.08(10) . . yes
P2 Ru1 O3 168.55(10) . 2_655 yes
O1 Ru1 O2 88.14(11) . . yes
O1 Ru1 O4 89.68(11) . . yes
O1 Ru1 O3 83.32(12) . 2_655 yes
O2 Ru1 O4 176.40(13) . . yes
O2 Ru1 O3 94.42(14) . 2_655 yes
O3 Ru1 O4 82.48(13) 2_655 . yes
Ru1 P1 C1 109.54(16) . . yes
Ru1 P1 C7 121.60(17) . . yes
Ru1 P1 C13 117.83(17) . . yes
C1 P1 C7 97.6(2) . . yes
C1 P1 C13 101.8(2) . . yes
C7 P1 C13 104.9(2) . . yes
Ru1 P2 C19 115.40(16) . . yes
Ru1 P2 C25 123.94(17) . . yes
Ru1 P2 C31 110.62(17) . . yes
C19 P2 C25 103.9(2) . . yes
C19 P2 C31 101.3(2) . . yes
C25 P2 C31 98.3(3) . . yes
Ru1 O1 Ru1 120.3(2) . 2_655 yes
Ru1 O2 C37 126.8(3) . . yes
Ru1 O3 C37 140.0(4) 2_655 . yes
Ru1 O4 C39 125.9(3) . . yes
Ru1 O1 H1 107(3) 2_655 2_655 no
Ru1 O1 H1 107(3) . . no
Ru1 O1 H1 107(4) . 2_655 no
Ru1 O1 H1 107(4) 2_655 . no
H1 O1 H1 108(2) . 2_655 no
C2 C1 C6 118.6(5) . . no
P1 C1 C6 124.2(4) . . yes
P1 C1 C2 117.2(4) . . yes
C1 C2 C3 120.5(5) . . no
C2 C3 C4 120.2(5) . . no
C3 C4 C5 119.4(5) . . no
C4 C5 C6 121.0(6) . . no
C1 C6 C5 120.3(5) . . no
P1 C7 C12 118.9(4) . . yes
C8 C7 C12 119.2(5) . . no
P1 C7 C8 121.6(4) . . yes
C7 C8 C9 119.6(5) . . no
C8 C9 C10 121.2(6) . . no
C9 C10 C11 119.5(6) . . no
C10 C11 C12 120.6(5) . . no
C7 C12 C11 120.0(5) . . no
C14 C13 C18 118.2(5) . . no
P1 C13 C14 118.3(4) . . yes
P1 C13 C18 123.5(5) . . yes
C13 C14 C15 120.8(5) . . no
C14 C15 C16 120.0(5) . . no
C15 C16 C17 120.1(5) . . no
C16 C17 C18 119.4(5) . . no
C13 C18 C17 121.6(6) . . no
C20 C19 C24 118.2(5) . . no
P2 C19 C20 124.4(4) . . yes
P2 C19 C24 117.5(4) . . yes
C19 C20 C21 121.1(5) . . no
C20 C21 C22 120.2(5) . . no
C21 C22 C23 119.2(5) . . no
C22 C23 C24 120.8(6) . . no
C19 C24 C23 120.5(5) . . no
C26 C25 C30 118.8(5) . . no
P2 C25 C30 121.1(4) . . yes
P2 C25 C26 119.9(4) . . yes
C25 C26 C27 120.6(5) . . no
C26 C27 C28 119.6(6) . . no
C27 C28 C29 120.8(6) . . no
C28 C29 C30 119.7(6) . . no
C25 C30 C29 120.5(5) . . no
P2 C31 C36 122.8(4) . . yes
C32 C31 C36 118.4(5) . . no
P2 C31 C32 118.8(4) . . yes
C31 C32 C33 120.1(5) . . no
C32 C33 C34 120.8(6) . . no
C33 C34 C35 119.7(5) . . no
C34 C35 C36 120.4(6) . . no
C31 C36 C35 120.6(5) . . no
O2 C37 C38A 108.7(8) . . yes
O3 C37 C38 113.4(5) . . yes
O2 C37 C38 114.0(5) . . yes
O2 C37 O3 132.6(5) . . yes
O3 C37 C38A 118.1(9) . . yes
F2 C38 C37 112.1(6) . . yes
F3 C38 C37 112.7(6) . . yes
F1 C38 F2 105.5(6) . . yes
F1 C38 F3 108.4(7) . . yes
F1 C38 C37 111.8(7) . . yes
F2 C38 F3 105.9(7) . . yes
F2A C38A F3A 106.1(18) . . yes
F2A C38A C37 106.3(15) . . yes
F3A C38A C37 107.9(14) . . yes
F1A C38A C37 122(2) . . yes
F1A C38A F2A 106.6(18) . . yes
F1A C38A F3A 108(2) . . yes
O4 C39 O5 130.7(6) . . yes
O4 C39 C40 111.8(5) . . yes
O5 C39 C40 117.5(5) . . yes
F4 C40 C39 112.9(5) . . yes
F6 C40 C39 110.7(4) . . yes
F5 C40 F6 107.2(5) . . yes
F5 C40 C39 112.7(5) . . yes
F4 C40 F5 106.9(5) . . yes
F4 C40 F6 106.1(5) . . yes
C1 C2 H2 120.00 . . no
C3 C2 H2 120.00 . . no
C2 C3 H3 120.00 . . no
C4 C3 H3 120.00 . . no
C3 C4 H4 120.00 . . no
C5 C4 H4 120.00 . . no
C4 C5 H5 120.00 . . no
C6 C5 H5 120.00 . . no
C1 C6 H6 120.00 . . no
C5 C6 H6 120.00 . . no
C7 C8 H8 120.00 . . no
C9 C8 H8 120.00 . . no
C8 C9 H9 119.00 . . no
C10 C9 H9 119.00 . . no
C9 C10 H10 120.00 . . no
C11 C10 H10 120.00 . . no
C10 C11 H11 120.00 . . no
C12 C11 H11 120.00 . . no
C7 C12 H12 120.00 . . no
C11 C12 H12 120.00 . . no
C13 C14 H14 120.00 . . no
C15 C14 H14 120.00 . . no
C14 C15 H15 120.00 . . no
C16 C15 H15 120.00 . . no
C15 C16 H16 120.00 . . no
C17 C16 H16 120.00 . . no
C16 C17 H17 120.00 . . no
C18 C17 H17 120.00 . . no
C13 C18 H18 119.00 . . no
C17 C18 H18 119.00 . . no
C19 C20 H20 119.00 . . no
C21 C20 H20 119.00 . . no
C20 C21 H21 120.00 . . no
C22 C21 H21 120.00 . . no
C21 C22 H22 120.00 . . no
C23 C22 H22 120.00 . . no
C22 C23 H23 120.00 . . no
C24 C23 H23 120.00 . . no
C19 C24 H24 120.00 . . no
C23 C24 H24 120.00 . . no
C25 C26 H26 120.00 . . no
C27 C26 H26 120.00 . . no
C26 C27 H27 120.00 . . no
C28 C27 H27 120.00 . . no
C27 C28 H28 120.00 . . no
C29 C28 H28 120.00 . . no
C28 C29 H29 120.00 . . no
C30 C29 H29 120.00 . . no
C25 C30 H30 120.00 . . no
C29 C30 H30 120.00 . . no
C31 C32 H32 120.00 . . no
C33 C32 H32 120.00 . . no
C32 C33 H33 120.00 . . no
C34 C33 H33 120.00 . . no
C33 C34 H34 120.00 . . no
C35 C34 H34 120.00 . . no
C34 C35 H35 120.00 . . no
C36 C35 H35 120.00 . . no
C31 C36 H36 120.00 . . no
C35 C36 H36 120.00 . . no
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 P1 2.2901(15) . yes
Ru1 P2 2.2990(15) . yes
Ru1 O1 2.251(3) . yes
Ru1 O2 2.088(4) . yes
Ru1 O4 2.095(4) . yes
Ru1 O3 2.171(4) 2_655 yes
P1 C1 1.847(5) . yes
P1 C7 1.842(6) . yes
P1 C13 1.830(5) . yes
P2 C19 1.839(5) . yes
P2 C25 1.837(5) . yes
P2 C31 1.842(5) . yes
F1 C38 1.332(9) . yes
F1A C38A 1.33(3) . yes
F2 C38 1.335(10) . yes
F2A C38A 1.33(3) . yes
F3 C38 1.318(9) . yes
F3A C38A 1.32(3) . yes
F4 C40 1.332(7) . yes
F5 C40 1.323(7) . yes
F6 C40 1.336(7) . yes
O2 C37 1.252(6) . yes
O3 C37 1.227(6) . yes
O4 C39 1.254(6) . yes
O5 C39 1.227(7) . yes
O1 H1 0.84(2) . no
O1 H1 0.84(2) 2_655 no
C1 C2 1.392(7) . no
C1 C6 1.389(8) . no
C2 C3 1.390(8) . no
C3 C4 1.387(8) . no
C4 C5 1.368(9) . no
C5 C6 1.389(8) . no
C7 C12 1.393(7) . no
C7 C8 1.380(8) . no
C8 C9 1.407(8) . no
C9 C10 1.357(9) . no
C10 C11 1.378(8) . no
C11 C12 1.396(8) . no
C13 C18 1.384(7) . no
C13 C14 1.399(8) . no
C14 C15 1.391(8) . no
C15 C16 1.377(8) . no
C16 C17 1.397(8) . no
C17 C18 1.385(8) . no
C19 C24 1.394(8) . no
C19 C20 1.388(7) . no
C20 C21 1.383(8) . no
C21 C22 1.384(8) . no
C22 C23 1.378(8) . no
C23 C24 1.385(8) . no
C25 C30 1.386(8) . no
C25 C26 1.397(8) . no
C26 C27 1.377(9) . no
C27 C28 1.392(9) . no
C28 C29 1.361(9) . no
C29 C30 1.397(8) . no
C31 C36 1.390(8) . no
C31 C32 1.403(8) . no
C32 C33 1.384(8) . no
C33 C34 1.379(10) . no
C34 C35 1.370(9) . no
C35 C36 1.395(8) . no
C37 C38 1.521(10) . no
C37 C38A 1.63(2) . no
C39 C40 1.541(8) . no
C2 H2 0.9500 . no
C3 H3 0.9500 . no
C4 H4 0.9500 . no
C5 H5 0.9500 . no
C6 H6 0.9500 . no
C8 H8 0.9500 . no
C9 H9 0.9500 . no
C10 H10 0.9500 . no
C11 H11 0.9500 . no
C12 H12 0.9500 . no
C14 H14 0.9500 . no
C15 H15 0.9500 . no
C16 H16 0.9500 . no
C17 H17 0.9500 . no
C18 H18 0.9500 . no
C20 H20 0.9500 . no
C21 H21 0.9500 . no
C22 H22 0.9500 . no
C23 H23 0.9500 . no
C24 H24 0.9500 . no
C26 H26 0.9500 . no
C27 H27 0.9500 . no
C28 H28 0.9500 . no
C29 H29 0.9500 . no
C30 H30 0.9500 . no
C32 H32 0.9500 . no
C33 H33 0.9500 . no
C34 H34 0.9500 . no
C35 H35 0.9500 . no
C36 H36 0.9500 . no
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
_geom_hbond_publ_flag
O1 H1 O5 0.84(2) 1.762(18) 2.540(4) 153(4) . yes
C2 H2 O3 0.9500 2.5800 2.973(6) 105.00 2_655 yes
C2 H2 F2A 0.9500 2.4800 3.268(19) 140.00 2_655 yes
C3 H3 F2A 0.9500 2.5100 3.348(19) 148.00 11_456 yes
C8 H8 O4 0.9500 2.1800 3.063(7) 153.00 . yes
C14 H14 O2 0.9500 2.4800 3.286(6) 143.00 . yes
C24 H24 O4 0.9500 2.3500 3.184(6) 147.00 . yes
C30 H30 O2 0.9500 2.2400 3.121(7) 153.00 . yes
C32 H32 O5 0.9500 2.5000 3.285(7) 140.00 2_655 yes
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_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 Ru1 P1 C1 -142.69(17) . . . no
P2 Ru1 P1 C7 104.8(2) . . . no
P2 Ru1 P1 C13 -27.0(2) . . . no
O2 Ru1 P1 C1 -46.21(19) . . . no
O2 Ru1 P1 C7 -158.8(2) . . . no
O2 Ru1 P1 C13 69.5(2) . . . no
O4 Ru1 P1 C1 130.50(19) . . . no
O4 Ru1 P1 C7 18.0(2) . . . no
O4 Ru1 P1 C13 -113.8(2) . . . no
O3 Ru1 P1 C1 48.77(19) 2_655 . . no
O3 Ru1 P1 C7 -63.8(2) 2_655 . . no
O3 Ru1 P1 C13 164.4(2) 2_655 . . no
P1 Ru1 P2 C19 -30.71(18) . . . no
P1 Ru1 P2 C25 99.1(2) . . . no
P1 Ru1 P2 C31 -144.9(2) . . . no
O1 Ru1 P2 C19 155.52(18) . . . no
O1 Ru1 P2 C25 -74.7(2) . . . no
O1 Ru1 P2 C31 41.3(2) . . . no
O2 Ru1 P2 C19 -115.5(2) . . . no
O2 Ru1 P2 C25 14.4(2) . . . no
O2 Ru1 P2 C31 130.3(2) . . . no
O4 Ru1 P2 C19 66.3(2) . . . no
O4 Ru1 P2 C25 -163.8(2) . . . no
O4 Ru1 P2 C31 -47.9(2) . . . no
P2 Ru1 O1 Ru1 152.84(4) . . 2_655 no
O2 Ru1 O1 Ru1 55.99(10) . . 2_655 no
O4 Ru1 O1 Ru1 -121.15(10) . . 2_655 no
P1 Ru1 O2 C37 127.7(4) . . . no
P2 Ru1 O2 C37 -137.0(4) . . . no
O1 Ru1 O2 C37 -39.9(4) . . . no
O3 Ru1 O2 C37 43.2(4) 2_655 . . no
P1 Ru1 O4 C39 -162.3(4) . . . no
P2 Ru1 O4 C39 102.2(4) . . . no
O1 Ru1 O4 C39 4.9(4) . . . no
O3 Ru1 O4 C39 -78.4(4) 2_655 . . no
P1 Ru1 O3 C37 179.7(6) . 2_655 2_655 no
O2 Ru1 O3 C37 -96.6(6) . 2_655 2_655 no
O4 Ru1 O3 C37 81.5(6) . 2_655 2_655 no
Ru1 P1 C1 C2 -82.7(4) . . . no
Ru1 P1 C1 C6 98.7(4) . . . no
C7 P1 C1 C2 44.8(4) . . . no
C7 P1 C1 C6 -133.8(5) . . . no
C13 P1 C1 C2 151.8(4) . . . no
C13 P1 C1 C6 -26.8(5) . . . no
Ru1 P1 C7 C8 -7.9(5) . . . no
Ru1 P1 C7 C12 165.3(3) . . . no
C1 P1 C7 C8 -126.5(5) . . . no
C1 P1 C7 C12 46.7(4) . . . no
C13 P1 C7 C8 129.1(4) . . . no
C13 P1 C7 C12 -57.7(5) . . . no
Ru1 P1 C13 C14 -45.4(5) . . . no
Ru1 P1 C13 C18 133.1(4) . . . no
C1 P1 C13 C14 74.4(4) . . . no
C1 P1 C13 C18 -107.2(5) . . . no
C7 P1 C13 C14 175.7(4) . . . no
C7 P1 C13 C18 -5.9(5) . . . no
Ru1 P2 C19 C20 137.8(4) . . . no
Ru1 P2 C19 C24 -43.2(4) . . . no
C25 P2 C19 C20 -1.1(5) . . . no
C25 P2 C19 C24 177.8(4) . . . no
C31 P2 C19 C20 -102.7(5) . . . no
C31 P2 C19 C24 76.3(4) . . . no
Ru1 P2 C25 C26 167.5(3) . . . no
Ru1 P2 C25 C30 -6.0(5) . . . no
C19 P2 C25 C26 -58.2(5) . . . no
C19 P2 C25 C30 128.4(4) . . . no
C31 P2 C25 C26 45.7(5) . . . no
C31 P2 C25 C30 -127.8(4) . . . no
Ru1 P2 C31 C32 -91.4(4) . . . no
Ru1 P2 C31 C36 90.2(4) . . . no
C19 P2 C31 C32 145.8(4) . . . no
C19 P2 C31 C36 -32.6(5) . . . no
C25 P2 C31 C32 39.7(4) . . . no
C25 P2 C31 C36 -138.7(5) . . . no
Ru1 O2 C37 O3 3.1(9) . . . no
Ru1 O2 C37 C38 -175.8(4) . . . no
Ru1 O3 C37 O2 33.1(10) 2_655 . . no
Ru1 O3 C37 C38 -148.0(5) 2_655 . . no
Ru1 O4 C39 O5 -3.2(8) . . . no
Ru1 O4 C39 C40 174.6(3) . . . no
P1 C1 C2 C3 -178.6(4) . . . no
C6 C1 C2 C3 0.1(8) . . . no
P1 C1 C6 C5 178.0(4) . . . no
C2 C1 C6 C5 -0.6(8) . . . no
C1 C2 C3 C4 0.6(8) . . . no
C2 C3 C4 C5 -0.8(8) . . . no
C3 C4 C5 C6 0.3(9) . . . no
C4 C5 C6 C1 0.4(9) . . . no
P1 C7 C8 C9 173.2(4) . . . no
C12 C7 C8 C9 0.0(8) . . . no
P1 C7 C12 C11 -174.0(4) . . . no
C8 C7 C12 C11 -0.6(8) . . . no
C7 C8 C9 C10 0.6(9) . . . no
C8 C9 C10 C11 -0.5(9) . . . no
C9 C10 C11 C12 -0.2(9) . . . no
C10 C11 C12 C7 0.8(9) . . . no
P1 C13 C14 C15 -178.9(4) . . . no
C18 C13 C14 C15 2.6(8) . . . no
P1 C13 C18 C17 179.4(4) . . . no
C14 C13 C18 C17 -2.2(8) . . . no
C13 C14 C15 C16 -1.4(8) . . . no
C14 C15 C16 C17 -0.3(9) . . . no
C15 C16 C17 C18 0.7(9) . . . no
C16 C17 C18 C13 0.6(8) . . . no
P2 C19 C20 C21 177.7(4) . . . no
C24 C19 C20 C21 -1.3(8) . . . no
P2 C19 C24 C23 -177.0(4) . . . no
C20 C19 C24 C23 2.1(7) . . . no
C19 C20 C21 C22 -0.1(8) . . . no
C20 C21 C22 C23 0.8(9) . . . no
C21 C22 C23 C24 0.0(8) . . . no
C22 C23 C24 C19 -1.5(8) . . . no
P2 C25 C26 C27 -175.7(4) . . . no
C30 C25 C26 C27 -2.1(8) . . . no
P2 C25 C30 C29 175.5(4) . . . no
C26 C25 C30 C29 2.0(8) . . . no
C25 C26 C27 C28 1.6(9) . . . no
C26 C27 C28 C29 -1.0(9) . . . no
C27 C28 C29 C30 0.9(9) . . . no
C28 C29 C30 C25 -1.4(9) . . . no
P2 C31 C32 C33 -177.0(4) . . . no
C36 C31 C32 C33 1.4(8) . . . no
P2 C31 C36 C35 178.1(4) . . . no
C32 C31 C36 C35 -0.2(8) . . . no
C31 C32 C33 C34 -1.2(8) . . . no
C32 C33 C34 C35 -0.2(9) . . . no
C33 C34 C35 C36 1.5(9) . . . no
C34 C35 C36 C31 -1.2(8) . . . no
O2 C37 C38 F1 -12.2(9) . . . no
O2 C37 C38 F2 106.0(6) . . . no
O2 C37 C38 F3 -134.7(6) . . . no
O3 C37 C38 F1 168.7(6) . . . no
O3 C37 C38 F2 -73.1(7) . . . no
O3 C37 C38 F3 46.3(8) . . . no
O4 C39 C40 F4 47.8(6) . . . no
O4 C39 C40 F5 169.0(5) . . . no
O4 C39 C40 F6 -71.0(6) . . . no
O5 C39 C40 F4 -134.0(5) . . . no
O5 C39 C40 F5 -12.8(7) . . . no
O5 C39 C40 F6 107.2(6) . . . no
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.009 0.000 0.000 259 77 ' '
2 0.298 0.000 0.250 359 74 ' '
3 0.158 0.000 0.500 259 77 ' '
4 0.144 0.000 0.750 359 74 ' '
5 0.592 0.500 0.250 359 74 ' '
6 0.408 0.500 0.750 359 74 ' '
7 0.271 0.500 0.000 259 77 ' '
8 0.775 0.500 0.500 259 77 ' '
