# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex7
_database_code_depnum_ccdc_archive 'CCDC 1892668'
loop_
_audit_author_name
_audit_author_address
'Pauline Josephine Fischer'
;Technical University Munich
Germany
;
_audit_update_record             
;
2019-03-06 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H34 F6 O6 P2 Ru'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C34 H34 F6 O6 P2 Ru'
_chemical_formula_iupac          ?
_chemical_formula_weight         815.62
_chemical_compound_source        'see text'

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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_Int_Tables_number      33

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2-x,1/2+y,1/2+z
4 1/2+x,1/2-y,z

_cell_length_a                   18.484(6)
_cell_length_b                   10.708(3)
_cell_length_c                   17.311(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3426.3(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9856
_cell_measurement_theta_min      2.1981
_cell_measurement_theta_max      25.5529

_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear yellow'

_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.180
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1656
_exptl_absorpt_coefficient_mu    0.628
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.5834
_exptl_absorpt_correction_T_max  0.7453

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             P. Fischer
scanspeed                           10 s per frame
dx                                  40 mm
947  frames measured in 5 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'


_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            40954
_diffrn_reflns_av_R_equivalents  0.1098
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             5799
# number of observed reflections (> n sig(I))
_reflns_number_gt                4938
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0279P)²+6.9215P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    mixed

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.01(3)

# Permitted for _chemical_absolute_configuration:
# Absolute configuration details
# rm   = Det. by chiral ref. mol. with known abs.conf
# ad   = Det. by anomalous dispersion
# rmad = Det. by 'rm' and 'ad'
# syn  = Det. with reference to synthesis
# unk  = Unknown/Arbitrary
_chemical_absolute_configuration ?

_refine_ls_number_reflns         5799
_refine_ls_number_parameters     502
_refine_ls_number_restraints     79
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1112
_refine_ls_wR_factor_gt          0.0964
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.090

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.56062(3) 0.37209(5) 0.47203(5) 1.000 0.0246(2) d . . .
P1 P Uani 0.68130(11) 0.38239(19) 0.45219(12) 1.000 0.0264(7) d . . .
P2 P Uani 0.57070(11) 0.26917(19) 0.58482(13) 1.000 0.0262(6) d . . .
F1 F Uani 0.4806(13) -0.076(2) 0.3520(16) 0.47(3) 0.073(3) d UP A 1
F1A F Uani 0.4555(11) -0.0545(18) 0.3516(14) 0.53(3) 0.073(3) d UP A 2
F2 F Uani 0.5025(14) 0.059(2) 0.2767(15) 0.47(3) 0.073(3) d UP A 1
F2A F Uani 0.5335(12) 0.0638(17) 0.2785(13) 0.53(3) 0.073(3) d UP A 2
F3 F Uani 0.5882(13) -0.019(2) 0.3486(16) 0.47(3) 0.072(3) d UP A 1
F3A F Uani 0.5711(13) -0.0471(18) 0.3727(13) 0.53(3) 0.072(3) d UP A 2
F4 F Uani 0.4673(9) 0.7061(13) 0.6230(11) 0.58(2) 0.064(3) d UP B 3
F4A F Uani 0.4942(13) 0.698(2) 0.6426(15) 0.42(2) 0.065(3) d UP B 4
F5 F Uani 0.5113(9) 0.8502(15) 0.5497(11) 0.58(2) 0.064(3) d UP B 3
F5A F Uani 0.4873(12) 0.841(2) 0.5614(16) 0.42(2) 0.064(3) d UP B 4
F6 F Uani 0.5833(9) 0.7391(15) 0.6206(11) 0.58(2) 0.065(3) d UP B 3
F6A F Uani 0.5931(11) 0.780(2) 0.5952(16) 0.42(2) 0.064(3) d UP B 4
O1 O Uani 0.5560(3) 0.2041(6) 0.4085(4) 1.000 0.0323(19) d . . .
O2 O Uani 0.4443(4) 0.1314(6) 0.4382(5) 1.000 0.048(3) d . . .
O3 O Uani 0.5552(3) 0.5384(5) 0.5351(4) 1.000 0.0307(19) d . . .
O4 O Uani 0.5071(4) 0.6726(7) 0.4482(5) 1.000 0.054(3) d . . .
O5 O Uani 0.5307(3) 0.4720(6) 0.3648(4) 1.000 0.036(2) d . . .
O6 O Uani 0.4401(3) 0.3690(5) 0.4718(7) 1.000 0.0323(16) d . . .
C1 C Uani 0.5033(5) 0.1290(8) 0.4052(6) 1.000 0.037(3) d . . .
C2 C Uani 0.5177(7) 0.0202(10) 0.3507(7) 1.000 0.055(4) d . . .
C3 C Uani 0.5287(5) 0.6396(9) 0.5123(6) 1.000 0.036(3) d . . .
C4 C Uani 0.5254(5) 0.7365(9) 0.5775(8) 1.000 0.047(4) d . . .
C5 C Uani 0.4611(4) 0.4275(10) 0.3384(6) 1.000 0.038(3) d . . .
C6 C Uani 0.4085(5) 0.4267(10) 0.4061(6) 1.000 0.039(3) d . . .
C8 C Uani 0.7404(4) 0.2741(8) 0.5041(5) 1.000 0.031(3) d . . .
C9 C Uani 0.7180(5) 0.1352(8) 0.4969(5) 1.000 0.034(3) d . . .
C10 C Uani 0.6818(5) 0.0817(8) 0.5679(6) 1.000 0.039(3) d . . .
C11 C Uani 0.6005(4) 0.1071(8) 0.5794(5) 1.000 0.030(3) d . . .
C12 C Uani 0.7214(4) 0.5355(7) 0.4711(6) 1.000 0.030(2) d . . .
C13 C Uani 0.6873(5) 0.6403(8) 0.4415(6) 1.000 0.034(3) d . . .
C14 C Uani 0.7148(5) 0.7593(8) 0.4559(7) 1.000 0.050(4) d . . .
C15 C Uani 0.7771(5) 0.7736(9) 0.4950(6) 1.000 0.047(3) d . . .
C16 C Uani 0.8142(5) 0.6713(10) 0.5223(6) 1.000 0.045(3) d . . .
C17 C Uani 0.7850(5) 0.5522(9) 0.5114(6) 1.000 0.038(3) d . . .
C18 C Uani 0.7116(5) 0.3597(7) 0.3526(5) 1.000 0.030(3) d . . .
C19 C Uani 0.7829(5) 0.3856(9) 0.3325(6) 1.000 0.041(3) d . . .
C20 C Uani 0.8077(6) 0.3661(9) 0.2579(6) 1.000 0.048(4) d . . .
C21 C Uani 0.7619(6) 0.3187(9) 0.2018(6) 1.000 0.041(3) d . . .
C22 C Uani 0.6919(5) 0.2940(9) 0.2202(6) 1.000 0.043(3) d . . .
C23 C Uani 0.6659(5) 0.3134(9) 0.2947(6) 1.000 0.037(3) d . . .
C24 C Uani 0.6231(4) 0.3305(8) 0.6654(5) 1.000 0.028(3) d . . .
C25 C Uani 0.6249(5) 0.2632(9) 0.7344(6) 1.000 0.037(3) d . . .
C26 C Uani 0.6649(5) 0.3029(9) 0.7977(6) 1.000 0.038(3) d . . .
C27 C Uani 0.7036(5) 0.4127(9) 0.7932(6) 1.000 0.038(3) d . . .
C28 C Uani 0.7022(5) 0.4833(8) 0.7255(6) 1.000 0.035(3) d . . .
C29 C Uani 0.6623(4) 0.4424(8) 0.6617(6) 1.000 0.032(3) d . . .
C30 C Uani 0.4825(5) 0.2592(8) 0.6311(5) 1.000 0.031(3) d . . .
C31 C Uani 0.4413(4) 0.1522(9) 0.6349(6) 1.000 0.035(3) d . . .
C32 C Uani 0.3750(5) 0.1510(10) 0.6705(6) 1.000 0.045(3) d . . .
C33 C Uani 0.3474(5) 0.2608(10) 0.7040(7) 1.000 0.048(4) d . . .
C34 C Uani 0.3876(6) 0.3691(10) 0.6991(7) 1.000 0.049(4) d . . .
C35 C Uani 0.4539(5) 0.3681(9) 0.6626(7) 1.000 0.042(3) d . . .
H5 H Uiso 0.52560 0.54170 0.38640 1.000 0.0550 c RU . .
H5A H Uiso 0.46600 0.34210 0.31720 1.000 0.0450 c RU . .
H5B H Uiso 0.44260 0.48260 0.29700 1.000 0.0450 c RU . .
H6 H Uiso 0.442(5) 0.291(9) 0.465(8) 1.000 0.0510 d U . .
H6A H Uiso 0.39470 0.51360 0.41900 1.000 0.0460 c RU . .
H6B H Uiso 0.36400 0.38100 0.39130 1.000 0.0460 c RU . .
H8A H Uiso 0.79030 0.28370 0.48420 1.000 0.0380 c RU . .
H8B H Uiso 0.74090 0.29740 0.55940 1.000 0.0380 c RU . .
H9A H Uiso 0.68450 0.12650 0.45260 1.000 0.0410 c RU . .
H9B H Uiso 0.76160 0.08500 0.48540 1.000 0.0410 c RU . .
H10A H Uiso 0.70770 0.11400 0.61380 1.000 0.0460 c RU . .
H10B H Uiso 0.68890 -0.01000 0.56710 1.000 0.0460 c RU . .
H11A H Uiso 0.58530 0.06490 0.62760 1.000 0.0360 c RU . .
H11B H Uiso 0.57410 0.06670 0.53640 1.000 0.0360 c RU . .
H13 H Uiso 0.64490 0.63100 0.41110 1.000 0.0410 c RU . .
H14 H Uiso 0.68930 0.83080 0.43810 1.000 0.0600 c RU . .
H15 H Uiso 0.79570 0.85510 0.50380 1.000 0.0560 c RU . .
H16 H Uiso 0.85910 0.68150 0.54830 1.000 0.0540 c RU . .
H17 H Uiso 0.80940 0.48170 0.53210 1.000 0.0460 c RU . .
H19 H Uiso 0.81510 0.41710 0.37050 1.000 0.0490 c RU . .
H20 H Uiso 0.85640 0.38540 0.24510 1.000 0.0570 c RU . .
H21 H Uiso 0.77920 0.30360 0.15100 1.000 0.0490 c RU . .
H22 H Uiso 0.66010 0.26290 0.18160 1.000 0.0510 c RU . .
H23 H Uiso 0.61680 0.29510 0.30640 1.000 0.0450 c RU . .
H25 H Uiso 0.59790 0.18800 0.73820 1.000 0.0440 c RU . .
H26 H Uiso 0.66570 0.25470 0.84370 1.000 0.0450 c RU . .
H27 H Uiso 0.73120 0.44020 0.83620 1.000 0.0450 c RU . .
H28 H Uiso 0.72850 0.55930 0.72270 1.000 0.0410 c RU . .
H29 H Uiso 0.66170 0.49080 0.61570 1.000 0.0390 c RU . .
H31 H Uiso 0.45930 0.07740 0.61240 1.000 0.0420 c RU . .
H32 H Uiso 0.34760 0.07600 0.67260 1.000 0.0540 c RU . .
H33 H Uiso 0.30200 0.26050 0.72960 1.000 0.0580 c RU . .
H34 H Uiso 0.36960 0.44440 0.72080 1.000 0.0590 c RU . .
H35 H Uiso 0.48070 0.44350 0.65890 1.000 0.0500 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.260(2) . . yes
Ru1 P2 2.250(2) . . yes
Ru1 O1 2.110(7) . . yes
Ru1 O3 2.091(6) . . yes
Ru1 O5 2.213(7) . . yes
Ru1 O6 2.228(6) . . yes
P1 C8 1.829(8) . . yes
P1 C12 1.829(8) . . yes
P1 C18 1.829(9) . . yes
P2 C11 1.823(9) . . yes
P2 C24 1.821(9) . . yes
P2 C30 1.820(9) . . yes
F1 C2 1.24(2) . . yes
F1A C2 1.40(2) . . yes
F2 C2 1.38(3) . . yes
F2A C2 1.37(3) . . yes
F3 C2 1.37(3) . . yes
F3A C2 1.28(3) . . yes
F4 C4 1.37(2) . . yes
F4A C4 1.33(3) . . yes
F5 C4 1.335(19) . . yes
F5A C4 1.35(2) . . yes
F6 C4 1.31(2) . . yes
F6A C4 1.37(2) . . yes
O1 C1 1.265(11) . . yes
O2 C1 1.231(12) . . yes
O3 C3 1.253(11) . . yes
O4 C3 1.231(13) . . yes
O5 C5 1.446(10) . . yes
O6 C6 1.420(15) . . yes
O5 H5 0.8400 . . no
O6 H6 0.84(10) . . no
C1 C2 1.523(15) . . no
C3 C4 1.534(16) . . no
C5 C6 1.523(14) . . no
C8 C9 1.549(12) . . no
C9 C10 1.512(13) . . no
C10 C11 1.540(12) . . no
C12 C17 1.379(13) . . no
C12 C13 1.385(12) . . no
C13 C14 1.394(12) . . no
C14 C15 1.345(14) . . no
C15 C16 1.376(14) . . no
C16 C17 1.398(14) . . no
C18 C19 1.391(13) . . no
C18 C23 1.401(13) . . no
C19 C20 1.386(15) . . no
C20 C21 1.385(15) . . no
C21 C22 1.359(14) . . no
C22 C23 1.392(14) . . no
C24 C29 1.402(12) . . no
C24 C25 1.395(13) . . no
C25 C26 1.389(14) . . no
C26 C27 1.379(13) . . no
C27 C28 1.395(14) . . no
C28 C29 1.398(14) . . no
C30 C35 1.392(13) . . no
C30 C31 1.377(13) . . no
C31 C32 1.372(12) . . no
C32 C33 1.407(15) . . no
C33 C34 1.380(15) . . no
C34 C35 1.379(15) . . no
C5 H5A 0.9900 . . no
C5 H5B 0.9900 . . no
C6 H6A 0.9900 . . no
C6 H6B 0.9900 . . no
C8 H8A 0.9900 . . no
C8 H8B 0.9900 . . no
C9 H9A 0.9900 . . no
C9 H9B 0.9900 . . no
C10 H10A 0.9900 . . no
C10 H10B 0.9900 . . no
C11 H11A 0.9900 . . no
C11 H11B 0.9900 . . no
C13 H13 0.9500 . . no
C14 H14 0.9500 . . no
C15 H15 0.9500 . . no
C16 H16 0.9500 . . no
C17 H17 0.9500 . . no
C19 H19 0.9500 . . no
C20 H20 0.9500 . . no
C21 H21 0.9500 . . no
C22 H22 0.9500 . . no
C23 H23 0.9500 . . no
C25 H25 0.9500 . . no
C26 H26 0.9500 . . no
C27 H27 0.9500 . . no
C28 H28 0.9500 . . no
C29 H29 0.9500 . . no
C31 H31 0.9500 . . no
C32 H32 0.9500 . . no
C33 H33 0.9500 . . no
C34 H34 0.9500 . . no
C35 H35 0.9500 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 P2 94.25(8) . . . yes
P1 Ru1 O1 90.13(16) . . . yes
P1 Ru1 O3 94.88(16) . . . yes
P1 Ru1 O5 95.49(16) . . . yes
P1 Ru1 O6 170.9(3) . . . yes
P2 Ru1 O1 92.18(19) . . . yes
P2 Ru1 O3 88.17(19) . . . yes
P2 Ru1 O5 170.26(16) . . . yes
P2 Ru1 O6 94.4(3) . . . yes
O1 Ru1 O3 174.9(2) . . . yes
O1 Ru1 O5 88.0(3) . . . yes
O1 Ru1 O6 86.9(3) . . . yes
O3 Ru1 O5 90.8(2) . . . yes
O3 Ru1 O6 88.0(3) . . . yes
O5 Ru1 O6 75.9(3) . . . yes
Ru1 P1 C8 119.0(3) . . . yes
Ru1 P1 C12 114.6(3) . . . yes
Ru1 P1 C18 116.1(3) . . . yes
C8 P1 C12 103.8(4) . . . yes
C8 P1 C18 101.3(4) . . . yes
C12 P1 C18 99.4(4) . . . yes
Ru1 P2 C11 116.5(3) . . . yes
Ru1 P2 C24 122.2(3) . . . yes
Ru1 P2 C30 109.7(3) . . . yes
C11 P2 C24 102.8(4) . . . yes
C11 P2 C30 103.7(4) . . . yes
C24 P2 C30 99.2(4) . . . yes
Ru1 O1 C1 126.7(6) . . . yes
Ru1 O3 C3 126.2(6) . . . yes
Ru1 O5 C5 109.2(5) . . . yes
Ru1 O6 C6 114.0(6) . . . yes
C5 O5 H5 109.00 . . . no
Ru1 O5 H5 95.00 . . . no
C6 O6 H6 110(9) . . . no
Ru1 O6 H6 89(6) . . . no
O1 C1 O2 130.4(9) . . . yes
O2 C1 C2 117.3(9) . . . yes
O1 C1 C2 112.3(9) . . . yes
F1A C2 F2A 112.4(16) . . . yes
F1A C2 F3A 108.0(15) . . . yes
F1 C2 F2 98.9(18) . . . yes
F1 C2 F3 105.8(16) . . . yes
F1 C2 C1 121.9(16) . . . yes
F2 C2 F3 105.2(18) . . . yes
F2 C2 C1 108.1(12) . . . yes
F3 C2 C1 114.7(14) . . . yes
F1A C2 C1 106.7(12) . . . yes
F2A C2 F3A 107.5(16) . . . yes
F2A C2 C1 110.1(11) . . . yes
F3A C2 C1 112.4(13) . . . yes
O3 C3 O4 131.2(10) . . . yes
O3 C3 C4 111.6(9) . . . yes
O4 C3 C4 117.1(9) . . . yes
F4 C4 F6 108.6(15) . . . yes
F4 C4 C3 107.1(10) . . . yes
F5 C4 F6 110.3(12) . . . yes
F4 C4 F5 105.7(12) . . . yes
F4A C4 C3 115.5(12) . . . yes
F5A C4 F6A 103.9(14) . . . yes
F5A C4 C3 115.4(15) . . . yes
F6A C4 C3 111.0(13) . . . yes
F5 C4 C3 111.1(13) . . . yes
F6 C4 C3 113.7(11) . . . yes
F4A C4 F5A 101.9(16) . . . yes
F4A C4 F6A 108.2(18) . . . yes
O5 C5 C6 109.1(8) . . . yes
O6 C6 C5 110.9(8) . . . yes
P1 C8 C9 114.2(6) . . . yes
C8 C9 C10 114.6(7) . . . no
C9 C10 C11 118.0(8) . . . no
P2 C11 C10 118.0(6) . . . yes
P1 C12 C13 118.4(7) . . . yes
C13 C12 C17 118.0(8) . . . no
P1 C12 C17 123.5(6) . . . yes
C12 C13 C14 120.6(9) . . . no
C13 C14 C15 120.4(9) . . . no
C14 C15 C16 120.6(9) . . . no
C15 C16 C17 119.2(9) . . . no
C12 C17 C16 121.1(9) . . . no
P1 C18 C19 120.0(7) . . . yes
P1 C18 C23 122.5(7) . . . yes
C19 C18 C23 117.6(8) . . . no
C18 C19 C20 121.1(9) . . . no
C19 C20 C21 120.4(10) . . . no
C20 C21 C22 119.3(10) . . . no
C21 C22 C23 121.1(9) . . . no
C18 C23 C22 120.5(9) . . . no
P2 C24 C25 118.8(7) . . . yes
P2 C24 C29 123.3(7) . . . yes
C25 C24 C29 117.9(8) . . . no
C24 C25 C26 122.0(9) . . . no
C25 C26 C27 119.5(9) . . . no
C26 C27 C28 120.0(9) . . . no
C27 C28 C29 120.2(8) . . . no
C24 C29 C28 120.3(9) . . . no
P2 C30 C31 124.4(7) . . . yes
P2 C30 C35 117.6(7) . . . yes
C31 C30 C35 117.9(8) . . . no
C30 C31 C32 121.6(9) . . . no
C31 C32 C33 120.1(9) . . . no
C32 C33 C34 118.8(9) . . . no
C33 C34 C35 120.0(10) . . . no
C30 C35 C34 121.6(9) . . . no
O5 C5 H5A 110.00 . . . no
O5 C5 H5B 110.00 . . . no
C6 C5 H5A 110.00 . . . no
C6 C5 H5B 110.00 . . . no
H5A C5 H5B 108.00 . . . no
O6 C6 H6A 110.00 . . . no
O6 C6 H6B 109.00 . . . no
C5 C6 H6A 109.00 . . . no
C5 C6 H6B 110.00 . . . no
H6A C6 H6B 108.00 . . . no
P1 C8 H8A 109.00 . . . no
P1 C8 H8B 109.00 . . . no
C9 C8 H8A 109.00 . . . no
C9 C8 H8B 109.00 . . . no
H8A C8 H8B 108.00 . . . no
C8 C9 H9A 109.00 . . . no
C8 C9 H9B 109.00 . . . no
C10 C9 H9A 108.00 . . . no
C10 C9 H9B 109.00 . . . no
H9A C9 H9B 108.00 . . . no
C9 C10 H10A 108.00 . . . no
C9 C10 H10B 108.00 . . . no
C11 C10 H10A 108.00 . . . no
C11 C10 H10B 108.00 . . . no
H10A C10 H10B 107.00 . . . no
P2 C11 H11A 108.00 . . . no
P2 C11 H11B 108.00 . . . no
C10 C11 H11A 108.00 . . . no
C10 C11 H11B 108.00 . . . no
H11A C11 H11B 107.00 . . . no
C12 C13 H13 120.00 . . . no
C14 C13 H13 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
C12 C17 H17 120.00 . . . no
C16 C17 H17 119.00 . . . no
C18 C19 H19 119.00 . . . no
C20 C19 H19 119.00 . . . no
C19 C20 H20 120.00 . . . no
C21 C20 H20 120.00 . . . no
C20 C21 H21 120.00 . . . no
C22 C21 H21 120.00 . . . no
C21 C22 H22 120.00 . . . no
C23 C22 H22 119.00 . . . no
C18 C23 H23 120.00 . . . no
C22 C23 H23 120.00 . . . no
C24 C25 H25 119.00 . . . no
C26 C25 H25 119.00 . . . 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
C24 C29 H29 120.00 . . . no
C28 C29 H29 120.00 . . . no
C30 C31 H31 119.00 . . . no
C32 C31 H31 119.00 . . . no
C31 C32 H32 120.00 . . . no
C33 C32 H32 120.00 . . . no
C32 C33 H33 121.00 . . . no
C34 C33 H33 121.00 . . . no
C33 C34 H34 120.00 . . . no
C35 C34 H34 120.00 . . . no
C30 C35 H35 119.00 . . . no
C34 C35 H35 119.00 . . . no

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
P2 Ru1 P1 C8 19.6(3) . . . . no
P2 Ru1 P1 C12 -104.0(4) . . . . no
P2 Ru1 P1 C18 140.9(3) . . . . no
O1 Ru1 P1 C8 -72.6(4) . . . . no
O1 Ru1 P1 C12 163.8(4) . . . . no
O1 Ru1 P1 C18 48.7(3) . . . . no
O3 Ru1 P1 C8 108.1(4) . . . . no
O3 Ru1 P1 C12 -15.5(4) . . . . no
O3 Ru1 P1 C18 -130.6(3) . . . . no
O5 Ru1 P1 C8 -160.6(4) . . . . no
O5 Ru1 P1 C12 75.8(4) . . . . no
O5 Ru1 P1 C18 -39.3(3) . . . . no
P1 Ru1 P2 C11 -70.9(3) . . . . no
P1 Ru1 P2 C24 56.5(3) . . . . no
P1 Ru1 P2 C30 171.7(3) . . . . no
O1 Ru1 P2 C11 19.5(3) . . . . no
O1 Ru1 P2 C24 146.8(3) . . . . no
O1 Ru1 P2 C30 -98.0(3) . . . . no
O3 Ru1 P2 C11 -165.6(3) . . . . no
O3 Ru1 P2 C24 -38.2(3) . . . . no
O3 Ru1 P2 C30 77.0(3) . . . . no
O6 Ru1 P2 C11 106.5(3) . . . . no
O6 Ru1 P2 C24 -126.1(4) . . . . no
O6 Ru1 P2 C30 -10.9(4) . . . . no
P1 Ru1 O1 C1 167.5(8) . . . . no
P2 Ru1 O1 C1 73.2(8) . . . . no
O5 Ru1 O1 C1 -97.0(8) . . . . no
O6 Ru1 O1 C1 -21.1(8) . . . . no
P1 Ru1 O3 C3 107.8(7) . . . . no
P2 Ru1 O3 C3 -158.1(7) . . . . no
O5 Ru1 O3 C3 12.2(7) . . . . no
O6 Ru1 O3 C3 -63.6(7) . . . . no
P1 Ru1 O5 C5 150.1(5) . . . . no
O1 Ru1 O5 C5 60.1(6) . . . . no
O3 Ru1 O5 C5 -114.9(6) . . . . no
O6 Ru1 O5 C5 -27.2(5) . . . . no
P2 Ru1 O6 C6 -179.4(6) . . . . no
O1 Ru1 O6 C6 -87.4(7) . . . . no
O3 Ru1 O6 C6 92.6(6) . . . . no
O5 Ru1 O6 C6 1.3(6) . . . . no
Ru1 P1 C8 C9 51.5(7) . . . . no
C12 P1 C8 C9 -179.7(6) . . . . no
C18 P1 C8 C9 -77.0(6) . . . . no
Ru1 P1 C12 C13 -46.4(9) . . . . no
Ru1 P1 C12 C17 135.6(8) . . . . no
C8 P1 C12 C13 -177.7(8) . . . . no
C8 P1 C12 C17 4.2(10) . . . . no
C18 P1 C12 C13 78.1(8) . . . . no
C18 P1 C12 C17 -100.0(9) . . . . no
Ru1 P1 C18 C19 168.9(6) . . . . no
Ru1 P1 C18 C23 -12.8(8) . . . . no
C8 P1 C18 C19 -60.8(8) . . . . no
C8 P1 C18 C23 117.5(7) . . . . no
C12 P1 C18 C19 45.4(8) . . . . no
C12 P1 C18 C23 -136.3(7) . . . . no
Ru1 P2 C11 C10 78.7(7) . . . . no
C24 P2 C11 C10 -57.7(8) . . . . no
C30 P2 C11 C10 -160.7(7) . . . . no
Ru1 P2 C24 C25 178.0(6) . . . . no
Ru1 P2 C24 C29 -2.3(8) . . . . no
C11 P2 C24 C25 -48.9(8) . . . . no
C11 P2 C24 C29 130.9(7) . . . . no
C30 P2 C24 C25 57.6(7) . . . . no
C30 P2 C24 C29 -122.7(7) . . . . no
Ru1 P2 C30 C31 105.9(8) . . . . no
Ru1 P2 C30 C35 -72.0(8) . . . . no
C11 P2 C30 C31 -19.2(9) . . . . no
C11 P2 C30 C35 162.9(8) . . . . no
C24 P2 C30 C31 -125.0(8) . . . . no
C24 P2 C30 C35 57.1(8) . . . . no
Ru1 O1 C1 O2 -2.3(16) . . . . no
Ru1 O1 C1 C2 177.4(6) . . . . no
Ru1 O3 C3 C4 172.7(5) . . . . no
Ru1 O3 C3 O4 -8.7(15) . . . . no
Ru1 O5 C5 C6 48.1(9) . . . . no
Ru1 O6 C6 C5 23.7(10) . . . . no
O1 C1 C2 F3A 62.6(16) . . . . no
O2 C1 C2 F3A -117.7(15) . . . . no
O2 C1 C2 F1A 0.4(16) . . . . no
O2 C1 C2 F2A 122.6(14) . . . . no
O1 C1 C2 F1A -179.3(12) . . . . no
O1 C1 C2 F2A -57.2(15) . . . . no
O3 C3 C4 F6 42.2(14) . . . . no
O3 C3 C4 F4 -77.8(12) . . . . no
O4 C3 C4 F5 -11.5(14) . . . . no
O4 C3 C4 F6 -136.6(12) . . . . no
O4 C3 C4 F4 103.5(12) . . . . no
O3 C3 C4 F5 167.3(10) . . . . no
O5 C5 C6 O6 -47.9(11) . . . . no
P1 C8 C9 C10 -104.3(8) . . . . no
C8 C9 C10 C11 81.8(10) . . . . no
C9 C10 C11 P2 -58.6(10) . . . . no
P1 C12 C13 C14 178.5(8) . . . . no
C17 C12 C13 C14 -3.4(15) . . . . no
P1 C12 C17 C16 178.2(8) . . . . no
C13 C12 C17 C16 0.2(15) . . . . no
C12 C13 C14 C15 3.8(16) . . . . no
C13 C14 C15 C16 -0.9(16) . . . . no
C14 C15 C16 C17 -2.3(16) . . . . no
C15 C16 C17 C12 2.7(15) . . . . no
P1 C18 C19 C20 178.3(7) . . . . no
C23 C18 C19 C20 -0.1(13) . . . . no
P1 C18 C23 C22 -178.0(7) . . . . no
C19 C18 C23 C22 0.3(13) . . . . no
C18 C19 C20 C21 -0.8(15) . . . . no
C19 C20 C21 C22 1.4(15) . . . . no
C20 C21 C22 C23 -1.2(15) . . . . no
C21 C22 C23 C18 0.3(15) . . . . no
P2 C24 C25 C26 178.6(7) . . . . no
C29 C24 C25 C26 -1.1(13) . . . . no
P2 C24 C29 C28 -179.2(7) . . . . no
C25 C24 C29 C28 0.6(12) . . . . no
C24 C25 C26 C27 0.7(14) . . . . no
C25 C26 C27 C28 0.2(14) . . . . no
C26 C27 C28 C29 -0.7(14) . . . . no
C27 C28 C29 C24 0.3(13) . . . . no
P2 C30 C31 C32 -179.8(8) . . . . no
C35 C30 C31 C32 -1.9(15) . . . . no
P2 C30 C35 C34 -179.7(9) . . . . no
C31 C30 C35 C34 2.3(16) . . . . no
C30 C31 C32 C33 0.2(15) . . . . no
C31 C32 C33 C34 1.1(16) . . . . no
C32 C33 C34 C35 -0.7(17) . . . . no
C33 C34 C35 C30 -1.0(17) . . . . 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
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
O5 H5 O4 0.8400 1.8000 2.625(10) 168.00 . yes
O6 H6 O1 0.84(10) 2.50(10) 2.985(9) 117(8) . yes
O6 H6 O2 0.84(10) 1.77(10) 2.611(9) 173(15) . yes
C16 H16 F5A 0.9500 2.3900 3.27(2) 154.00 4_565 yes
C23 H23 O1 0.9500 2.3100 3.062(12) 136.00 . yes
C29 H29 O3 0.9500 2.4700 3.127(11) 127.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex4
_database_code_depnum_ccdc_archive 'CCDC 1892672'
loop_
_audit_author_name
_audit_author_address
'Pauline J. Fischer'
;Technische Universit?t M?nchen
Germany
;
_audit_update_record             
;
2019-01-22 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H68 Cl F3 O7 P4 Ru2, 2(C H2 Cl2)'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C80 H72 Cl5 F3 O7 P4 Ru2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1705.65
_chemical_compound_source        'see text'

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'
Cl Cl 0.1484 0.1585 ' 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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

_cell_length_a                   13.584(3)
_cell_length_b                   39.646(9)
_cell_length_c                   14.247(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.978(13)
_cell_angle_gamma                90
_cell_volume                     7532(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9587
_cell_measurement_theta_min      2.3021
_cell_measurement_theta_max      25.3737

_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear yellow'

_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.103
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             3472
_exptl_absorpt_coefficient_mu    0.725
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6422
_exptl_absorpt_correction_T_max  0.7453

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             P. Fischer
scanspeed                           10 s per frame
dx                                  0.5 mm
4757  frames measured in 12 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph monochromator'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Apex II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            76154
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             13286
# number of observed reflections (> n sig(I))
_reflns_number_gt                9354
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0569P)²+10.9186P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed


_refine_ls_hydrogen_treatment    mixed

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         13286
_refine_ls_number_parameters     965
_refine_ls_number_restraints     104
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1249
_refine_ls_wR_factor_gt          0.1102
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.444
_refine_diff_density_min         -1.629
_refine_diff_density_rms         0.113

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.79890(3) 0.36153(2) 0.54299(3) 1.000 0.0108(1) d . . .
Ru2 Ru Uani 0.69977(3) 0.38651(2) 0.74034(3) 1.000 0.0113(1) d . . .
Cl1 Cl Uani 0.65094(8) 0.39084(3) 0.57313(8) 1.000 0.0132(3) d . . .
P1 P Uani 0.94704(9) 0.33469(3) 0.53737(9) 1.000 0.0126(4) d . . .
P2 P Uani 0.76088(9) 0.37807(3) 0.38720(9) 1.000 0.0131(4) d . . .
Cl2 Cl Uani 0.25692(14) 0.32199(5) 0.13591(12) 1.000 0.0496(6) d . . .
P3 P Uani 0.61317(9) 0.43469(3) 0.75670(9) 1.000 0.0140(4) d . . .
Cl3 Cl Uani 0.43946(11) 0.29197(5) 0.24677(11) 1.000 0.0445(6) d . . .
P4 P Uani 0.58507(9) 0.34850(3) 0.77455(9) 1.000 0.0126(4) d . . .
Cl4A Cl Uani 0.2172(4) 0.41855(13) 0.1017(3) 0.675(5) 0.1068(12) d UP A 2
Cl5A Cl Uani 0.1793(6) 0.4395(3) -0.0923(5) 0.675(5) 0.1004(12) d UP A 2
Cl4 Cl Uani 0.1465(8) 0.4234(3) 0.1109(6) 0.325(5) 0.1072(14) d UP A 1
Cl5 Cl Uani 0.1671(14) 0.4393(7) -0.0699(11) 0.325(5) 0.1035(14) d UP A 1
F1 F Uani 0.5786(2) 0.27278(8) 0.4262(2) 1.000 0.0319(11) d . . .
F2 F Uani 1.0268(2) 0.44870(8) 0.6357(2) 1.000 0.0333(11) d . . .
F3 F Uani 0.9907(3) 0.36638(13) 1.0506(3) 0.837(7) 0.0502(16) d UP B 3
F3A F Uani 0.8711(14) 0.4003(6) 1.0534(14) 0.163(7) 0.042(4) d UP B 4
O1 O Uani 0.8046(3) 0.34856(11) 0.6977(2) 1.000 0.0122(11) d . . .
O2 O Uani 0.8245(2) 0.41812(8) 0.7297(2) 1.000 0.0144(10) d . . .
O3 O Uani 0.8858(2) 0.40316(8) 0.5975(2) 1.000 0.0135(10) d . . .
O4 O Uani 0.7050(2) 0.31984(8) 0.5021(2) 1.000 0.0131(10) d . . .
O5 O Uani 0.7582(2) 0.28861(9) 0.6341(2) 1.000 0.0175(11) d . . .
O6 O Uani 0.7734(2) 0.38416(8) 0.8843(2) 1.000 0.0150(10) d . . .
O7 O Uani 0.9211(2) 0.36434(10) 0.8590(2) 1.000 0.0239(11) d . . .
C1 C Uani 0.4764(3) 0.43523(13) 0.7125(3) 1.000 0.0146(16) d . . .
C2 C Uani 0.4340(3) 0.41455(13) 0.6362(3) 1.000 0.0157(16) d . . .
C3 C Uani 0.3314(3) 0.41355(13) 0.6048(4) 1.000 0.0191(16) d . . .
C4 C Uani 0.2694(4) 0.43368(14) 0.6477(4) 1.000 0.0208(16) d . . .
C5 C Uani 0.3101(4) 0.45473(16) 0.7224(4) 1.000 0.0292(19) d . . .
C6 C Uani 0.4129(4) 0.45541(15) 0.7555(4) 1.000 0.0246(19) d . . .
C7 C Uani 0.6267(3) 0.45542(13) 0.8738(3) 1.000 0.0153(16) d . . .
C8 C Uani 0.6421(3) 0.43524(14) 0.9558(3) 1.000 0.0201(16) d . . .
C9 C Uani 0.6500(4) 0.45002(15) 1.0449(4) 1.000 0.0255(19) d . . .
C10 C Uani 0.6421(4) 0.48423(17) 1.0540(4) 1.000 0.0320(19) d . . .
C11 C Uani 0.6257(4) 0.50458(16) 0.9742(4) 1.000 0.033(2) d . . .
C12 C Uani 0.6175(4) 0.49004(14) 0.8841(4) 1.000 0.0244(17) d . . .
C13 C Uani 0.6557(4) 0.46828(13) 0.6842(3) 1.000 0.0171(17) d . . .
C14 C Uani 0.7396(4) 0.48749(13) 0.7216(4) 1.000 0.0210(17) d . . .
C15 C Uani 0.7763(4) 0.51156(15) 0.6665(4) 1.000 0.032(2) d . . .
C16 C Uani 0.7301(4) 0.51661(15) 0.5723(4) 1.000 0.033(2) d . . .
C17 C Uani 0.6463(4) 0.49729(15) 0.5340(4) 1.000 0.0286(19) d . . .
C18 C Uani 0.6089(4) 0.47354(14) 0.5896(4) 1.000 0.0207(16) d . . .
C19 C Uani 0.4719(3) 0.33538(13) 0.6892(3) 1.000 0.0137(16) d . . .
C20 C Uani 0.4812(4) 0.32945(13) 0.5953(3) 1.000 0.0164(16) d . . .
C21 C Uani 0.4051(4) 0.31393(13) 0.5318(3) 1.000 0.0186(17) d . . .
C22 C Uani 0.3169(4) 0.30473(14) 0.5607(4) 1.000 0.0204(16) d . . .
C23 C Uani 0.3057(3) 0.31078(13) 0.6525(4) 1.000 0.0179(16) d . . .
C24 C Uani 0.3822(3) 0.32614(12) 0.7168(3) 1.000 0.0157(16) d . . .
C25 C Uani 0.5378(3) 0.35873(13) 0.8832(3) 1.000 0.0141(14) d . . .
C26 C Uani 0.4523(3) 0.37873(13) 0.8795(3) 1.000 0.0162(16) d . . .
C27 C Uani 0.4205(4) 0.38826(14) 0.9627(4) 1.000 0.0245(19) d . . .
C28 C Uani 0.4740(4) 0.37853(15) 1.0509(4) 1.000 0.0299(19) d . . .
C29 C Uani 0.5594(4) 0.35901(14) 1.0561(4) 1.000 0.0235(17) d . . .
C30 C Uani 0.5910(4) 0.34947(13) 0.9729(3) 1.000 0.0178(17) d . . .
C31 C Uani 0.6394(3) 0.30581(13) 0.8014(3) 1.000 0.0154(14) d . . .
C32 C Uani 0.7372(4) 0.30219(14) 0.8537(3) 1.000 0.0182(16) d . . .
C33 C Uani 0.7810(4) 0.27051(14) 0.8722(4) 1.000 0.0221(17) d . . .
C34 C Uani 0.7286(4) 0.24178(15) 0.8375(4) 1.000 0.0227(17) d . . .
C35 C Uani 0.6317(4) 0.24465(14) 0.7867(4) 1.000 0.0202(17) d . . .
C36 C Uani 0.5880(3) 0.27624(13) 0.7683(3) 1.000 0.0151(16) d . . .
C37 C Uani 0.8209(3) 0.41531(13) 0.3474(3) 1.000 0.0159(16) d . . .
C38 C Uani 0.8335(4) 0.41974(14) 0.2540(4) 1.000 0.0198(17) d . . .
C39 C Uani 0.8703(4) 0.44969(15) 0.2246(4) 1.000 0.0265(19) d . . .
C40 C Uani 0.8942(4) 0.47625(15) 0.2877(4) 1.000 0.0260(17) d . . .
C41 C Uani 0.8802(4) 0.47298(14) 0.3803(4) 1.000 0.0253(17) d . . .
C42 C Uani 0.8436(4) 0.44274(14) 0.4102(4) 1.000 0.0215(17) d . . .
C43 C Uani 0.6277(3) 0.39115(13) 0.3525(3) 1.000 0.0159(14) d . . .
C44 C Uani 0.6017(4) 0.42369(15) 0.3166(4) 1.000 0.0282(19) d . . .
C45 C Uani 0.5035(4) 0.43433(17) 0.2988(5) 1.000 0.038(2) d . . .
C46 C Uani 0.4279(4) 0.41265(16) 0.3149(4) 1.000 0.033(2) d . . .
C47 C Uani 0.4517(4) 0.38046(15) 0.3489(4) 1.000 0.0259(19) d . . .
C48 C Uani 0.5510(3) 0.36987(14) 0.3690(3) 1.000 0.0184(16) d . . .
C49 C Uani 0.7761(3) 0.34567(13) 0.2990(3) 1.000 0.0149(14) d . . .
C50 C Uani 0.7014(4) 0.32104(13) 0.2713(3) 1.000 0.0190(17) d . . .
C51 C Uani 0.7168(4) 0.29455(14) 0.2125(4) 1.000 0.0239(17) d . . .
C52 C Uani 0.8052(4) 0.29180(16) 0.1792(4) 1.000 0.0303(19) d . . .
C53 C Uani 0.8790(4) 0.31557(15) 0.2061(4) 1.000 0.0275(19) d . . .
C54 C Uani 0.8653(4) 0.34204(14) 0.2660(3) 1.000 0.0197(17) d . . .
C55 C Uani 1.0254(3) 0.33329(13) 0.6580(3) 1.000 0.0130(14) d . . .
C56 C Uani 1.0122(4) 0.30767(14) 0.7208(4) 1.000 0.0205(16) d . . .
C57 C Uani 1.0711(4) 0.30628(15) 0.8125(4) 1.000 0.0251(19) d . . .
C58 C Uani 1.1416(4) 0.33144(15) 0.8416(4) 1.000 0.0257(19) d . . .
C59 C Uani 1.1532(4) 0.35739(15) 0.7812(4) 1.000 0.0240(19) d . . .
C60 C Uani 1.0957(3) 0.35872(14) 0.6894(4) 1.000 0.0197(16) d . . .
C61 C Uani 0.9487(3) 0.29051(13) 0.5010(3) 1.000 0.0148(14) d . . .
C62 C Uani 1.0302(3) 0.26905(13) 0.5345(3) 1.000 0.0178(16) d . . .
C63 C Uani 1.0301(4) 0.23595(14) 0.5040(3) 1.000 0.0190(16) d . . .
C64 C Uani 0.9483(4) 0.22315(13) 0.4402(3) 1.000 0.0174(17) d . . .
C65 C Uani 0.8681(4) 0.24397(13) 0.4060(3) 1.000 0.0172(17) d . . .
C66 C Uani 0.8685(3) 0.27712(13) 0.4355(3) 1.000 0.0153(16) d . . .
C67 C Uani 1.0311(3) 0.35444(13) 0.4669(3) 1.000 0.0150(14) d . . .
C68 C Uani 1.0867(4) 0.33585(14) 0.4123(4) 1.000 0.0203(17) d . . .
C69 C Uani 1.1451(4) 0.35209(14) 0.3550(4) 1.000 0.0228(19) d . . .
C70 C Uani 1.1482(4) 0.38669(15) 0.3524(4) 1.000 0.0255(19) d . . .
C71 C Uani 1.0947(4) 0.40589(14) 0.4070(4) 1.000 0.0211(17) d . . .
C72 C Uani 1.0369(3) 0.38961(14) 0.4642(3) 1.000 0.0184(16) d . . .
C73 C Uani 0.7058(3) 0.29379(13) 0.5534(3) 1.000 0.0146(16) d . . .
C74 C Uani 0.6349(4) 0.26549(14) 0.5146(4) 1.000 0.0218(17) d . . .
C75 C Uani 0.8850(3) 0.41933(13) 0.6737(3) 1.000 0.0144(16) d . . .
C76 C Uani 0.9688(4) 0.44412(15) 0.7046(4) 1.000 0.0254(19) d . . .
C77 C Uani 0.8639(4) 0.37595(13) 0.9098(4) 1.000 0.0204(17) d . . .
C78 C Uani 0.8975(6) 0.3803(3) 1.0180(6) 0.837(7) 0.036(3) d UP B 3
C78A C Uani 0.921(4) 0.3813(18) 0.998(4) 0.163(7) 0.038(3) d UP B 4
C79 C Uani 0.3400(4) 0.28724(16) 0.1496(4) 1.000 0.0341(19) d . . .
C80A C Uani 0.1363(13) 0.4212(5) -0.0069(13) 0.675(5) 0.1041(12) d UP A 2
C80 C Uani 0.156(3) 0.4043(10) 0.001(3) 0.325(5) 0.1041(12) d UP A 1
H1 H Uiso 0.857(6) 0.3542(19) 0.748(5) 1.000 0.07(2) d . . .
H2 H Uiso 0.47621 0.40103 0.60546 1.000 0.0190 c RU . .
H3 H Uiso 0.30329 0.39900 0.55374 1.000 0.0230 c RU . .
H4 H Uiso 0.19888 0.43303 0.62572 1.000 0.0250 c RU . .
H5 H Uiso 0.26750 0.46877 0.75113 1.000 0.0350 c RU . .
H6 H Uiso 0.44034 0.46963 0.80755 1.000 0.0290 c RU . .
H7 H Uiso 0.795(4) 0.3297(17) 0.695(4) 1.000 0.03(2) d . . .
H8 H Uiso 0.64704 0.41145 0.95033 1.000 0.0240 c RU . .
H9 H Uiso 0.66100 0.43624 1.10051 1.000 0.0310 c RU . .
H10 H Uiso 0.64806 0.49400 1.11571 1.000 0.0390 c RU . .
H11 H Uiso 0.61999 0.52832 0.98060 1.000 0.0390 c RU . .
H12 H Uiso 0.60548 0.50400 0.82889 1.000 0.0290 c RU . .
H14 H Uiso 0.77231 0.48408 0.78599 1.000 0.0260 c RU . .
H15 H Uiso 0.83334 0.52462 0.69350 1.000 0.0390 c RU . .
H16 H Uiso 0.75518 0.53300 0.53420 1.000 0.0400 c RU . .
H17 H Uiso 0.61449 0.50042 0.46919 1.000 0.0340 c RU . .
H18 H Uiso 0.55109 0.46081 0.56296 1.000 0.0250 c RU . .
H20 H Uiso 0.54068 0.33614 0.57445 1.000 0.0190 c RU . .
H21 H Uiso 0.41319 0.30955 0.46810 1.000 0.0220 c RU . .
H22 H Uiso 0.26443 0.29425 0.51671 1.000 0.0240 c RU . .
H23 H Uiso 0.24536 0.30446 0.67239 1.000 0.0210 c RU . .
H24 H Uiso 0.37349 0.33043 0.78036 1.000 0.0190 c RU . .
H26 H Uiso 0.41555 0.38589 0.81928 1.000 0.0200 c RU . .
H27 H Uiso 0.36173 0.40155 0.95894 1.000 0.0290 c RU . .
H28 H Uiso 0.45223 0.38518 1.10767 1.000 0.0360 c RU . .
H29 H Uiso 0.59636 0.35216 1.11656 1.000 0.0290 c RU . .
H30 H Uiso 0.65018 0.33633 0.97723 1.000 0.0210 c RU . .
H32 H Uiso 0.77443 0.32174 0.87705 1.000 0.0220 c RU . .
H33 H Uiso 0.84708 0.26863 0.90865 1.000 0.0260 c RU . .
H34 H Uiso 0.75902 0.22022 0.84869 1.000 0.0270 c RU . .
H35 H Uiso 0.59487 0.22495 0.76419 1.000 0.0240 c RU . .
H36 H Uiso 0.52158 0.27781 0.73243 1.000 0.0180 c RU . .
H38 H Uiso 0.81648 0.40191 0.20929 1.000 0.0240 c RU . .
H39 H Uiso 0.87931 0.45202 0.16044 1.000 0.0320 c RU . .
H40 H Uiso 0.92017 0.49663 0.26719 1.000 0.0320 c RU . .
H41 H Uiso 0.89541 0.49125 0.42381 1.000 0.0300 c RU . .
H42 H Uiso 0.83380 0.44067 0.47424 1.000 0.0260 c RU . .
H44 H Uiso 0.65280 0.43853 0.30455 1.000 0.0340 c RU . .
H45 H Uiso 0.48737 0.45649 0.27555 1.000 0.0460 c RU . .
H46 H Uiso 0.36004 0.41996 0.30248 1.000 0.0400 c RU . .
H47 H Uiso 0.39998 0.36548 0.35857 1.000 0.0300 c RU . .
H48 H Uiso 0.56684 0.34794 0.39428 1.000 0.0220 c RU . .
H50 H Uiso 0.63981 0.32263 0.29333 1.000 0.0230 c RU . .
H51 H Uiso 0.66581 0.27810 0.19488 1.000 0.0290 c RU . .
H52 H Uiso 0.81511 0.27372 0.13825 1.000 0.0360 c RU . .
H53 H Uiso 0.94018 0.31383 0.18337 1.000 0.0330 c RU . .
H54 H Uiso 0.91779 0.35791 0.28477 1.000 0.0240 c RU . .
H56 H Uiso 0.96261 0.29089 0.70125 1.000 0.0250 c RU . .
H57 H Uiso 1.06305 0.28833 0.85458 1.000 0.0300 c RU . .
H58 H Uiso 1.18190 0.33064 0.90385 1.000 0.0310 c RU . .
H59 H Uiso 1.20099 0.37461 0.80218 1.000 0.0290 c RU . .
H60 H Uiso 1.10411 0.37684 0.64803 1.000 0.0230 c RU . .
H62 H Uiso 1.08609 0.27740 0.57881 1.000 0.0210 c RU . .
H63 H Uiso 1.08616 0.22188 0.52669 1.000 0.0230 c RU . .
H64 H Uiso 0.94761 0.20027 0.42040 1.000 0.0210 c RU . .
H65 H Uiso 0.81236 0.23543 0.36191 1.000 0.0210 c RU . .
H66 H Uiso 0.81291 0.29117 0.41077 1.000 0.0190 c RU . .
H68 H Uiso 1.08484 0.31191 0.41395 1.000 0.0240 c RU . .
H69 H Uiso 1.18257 0.33918 0.31795 1.000 0.0270 c RU . .
H70 H Uiso 1.18741 0.39761 0.31286 1.000 0.0300 c RU . .
H71 H Uiso 1.09740 0.42983 0.40541 1.000 0.0250 c RU . .
H72 H Uiso 1.00072 0.40266 0.50208 1.000 0.0220 c RU . .
H74A H Uiso 0.67427 0.24474 0.50990 1.000 0.0260 c RU . .
H74B H Uiso 0.58945 0.26100 0.55979 1.000 0.0260 c RU . .
H76A H Uiso 0.94010 0.46608 0.71859 1.000 0.0310 c RU . .
H76B H Uiso 1.01193 0.43593 0.76416 1.000 0.0310 c RU . .
H78A H Uiso 0.89950 0.40458 1.03391 0.837(7) 0.0420 c RUP B 3
H78B H Uiso 0.84802 0.36936 1.05094 0.837(7) 0.0420 c RUP B 3
H78C H Uiso 0.98394 0.39307 0.99075 0.163(7) 0.0460 c RUP B 4
H78D H Uiso 0.94010 0.35936 1.02932 0.163(7) 0.0460 c RUP B 4
H79A H Uiso 0.30230 0.26649 0.15861 1.000 0.0400 c RU . .
H79B H Uiso 0.36734 0.28449 0.09042 1.000 0.0400 c RU . .
H80C H Uiso 0.11534 0.39808 -0.02797 0.675(5) 0.1250 c RUP A 2
H80D H Uiso 0.07551 0.43350 0.00266 0.675(5) 0.1250 c RUP A 2
H80A H Uiso 0.21568 0.38955 0.00736 0.325(5) 0.1250 c RUP A 1
H80B H Uiso 0.09521 0.39100 -0.02532 0.325(5) 0.1250 c RUP A 1


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4296(14) . . yes
Ru1 P1 2.2912(14) . . yes
Ru1 P2 2.2774(14) . . yes
Ru1 O1 2.250(3) . . yes
Ru1 O3 2.091(3) . . yes
Ru1 O4 2.101(3) . . yes
Ru2 Cl1 2.3543(13) . . yes
Ru2 P3 2.2784(15) . . yes
Ru2 P4 2.2859(15) . . yes
Ru2 O1 2.234(4) . . yes
Ru2 O2 2.136(3) . . yes
Ru2 O6 2.106(3) . . yes
P1 C55 1.842(4) . . yes
P1 C61 1.828(5) . . yes
P1 C67 1.834(5) . . yes
P2 C37 1.828(5) . . yes
P2 C43 1.856(4) . . yes
P2 C49 1.836(5) . . yes
Cl2 C79 1.768(6) . . yes
P3 C1 1.845(4) . . yes
P3 C13 1.844(5) . . yes
P3 C7 1.837(5) . . yes
Cl3 C79 1.751(6) . . yes
P4 C19 1.844(4) . . yes
P4 C31 1.857(5) . . yes
P4 C25 1.831(4) . . yes
Cl4A C80A 1.722(19) . . yes
Cl5A C80A 1.62(2) . . yes
Cl4 C80 1.77(4) . . yes
Cl5 C80 1.74(5) . . yes
F1 C74 1.374(6) . . yes
F2 C76 1.383(6) . . yes
F3 C78 1.378(10) . . yes
F3A C78A 1.36(6) . . yes
O2 C75 1.251(5) . . yes
O3 C75 1.263(5) . . yes
O4 C73 1.264(6) . . yes
O5 C73 1.249(5) . . yes
O6 C77 1.257(6) . . yes
O7 C77 1.246(6) . . yes
O1 H7 0.76(7) . . no
O1 H1 0.94(8) . . no
C1 C6 1.400(7) . . no
C1 C2 1.395(6) . . no
C2 C3 1.381(6) . . no
C3 C4 1.384(7) . . no
C4 C5 1.382(8) . . no
C5 C6 1.387(8) . . no
C7 C8 1.398(7) . . no
C7 C12 1.389(8) . . no
C8 C9 1.384(7) . . no
C9 C10 1.369(9) . . no
C10 C11 1.377(8) . . no
C11 C12 1.392(8) . . no
C13 C18 1.392(7) . . no
C13 C14 1.390(8) . . no
C14 C15 1.387(8) . . no
C15 C16 1.384(8) . . no
C16 C17 1.394(8) . . no
C17 C18 1.388(8) . . no
C19 C24 1.399(6) . . no
C19 C20 1.388(6) . . no
C20 C21 1.382(7) . . no
C21 C22 1.388(8) . . no
C22 C23 1.366(8) . . no
C23 C24 1.388(7) . . no
C25 C26 1.399(6) . . no
C25 C30 1.392(6) . . no
C26 C27 1.389(7) . . no
C27 C28 1.381(8) . . no
C28 C29 1.385(8) . . no
C29 C30 1.388(7) . . no
C31 C32 1.401(7) . . no
C31 C36 1.400(7) . . no
C32 C33 1.393(8) . . no
C33 C34 1.384(8) . . no
C34 C35 1.381(8) . . no
C35 C36 1.389(7) . . no
C37 C38 1.385(7) . . no
C37 C42 1.405(7) . . no
C38 C39 1.384(8) . . no
C39 C40 1.383(8) . . no
C40 C41 1.374(8) . . no
C41 C42 1.395(8) . . no
C43 C44 1.408(8) . . no
C43 C48 1.395(7) . . no
C44 C45 1.376(8) . . no
C45 C46 1.391(8) . . no
C46 C47 1.381(9) . . no
C47 C48 1.390(7) . . no
C49 C54 1.388(7) . . no
C49 C50 1.409(7) . . no
C50 C51 1.384(7) . . no
C51 C52 1.377(8) . . no
C52 C53 1.376(8) . . no
C53 C54 1.387(8) . . no
C55 C56 1.388(7) . . no
C55 C60 1.402(7) . . no
C56 C57 1.397(8) . . no
C57 C58 1.390(8) . . no
C58 C59 1.370(8) . . no
C59 C60 1.391(8) . . no
C61 C62 1.406(6) . . no
C61 C66 1.397(6) . . no
C62 C63 1.382(7) . . no
C63 C64 1.391(7) . . no
C64 C65 1.380(7) . . no
C65 C66 1.380(7) . . no
C67 C72 1.398(8) . . no
C67 C68 1.394(7) . . no
C68 C69 1.399(8) . . no
C69 C70 1.373(8) . . no
C70 C71 1.389(8) . . no
C71 C72 1.393(7) . . no
C73 C74 1.513(7) . . no
C75 C76 1.505(7) . . no
C77 C78A 1.36(6) . . no
C77 C78 1.532(10) . . 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
C38 H38 0.9500 . . no
C39 H39 0.9500 . . no
C40 H40 0.9500 . . no
C41 H41 0.9500 . . no
C42 H42 0.9500 . . no
C44 H44 0.9500 . . no
C45 H45 0.9500 . . no
C46 H46 0.9500 . . no
C47 H47 0.9500 . . no
C48 H48 0.9500 . . no
C50 H50 0.9500 . . no
C51 H51 0.9500 . . no
C52 H52 0.9500 . . no
C53 H53 0.9500 . . no
C54 H54 0.9500 . . no
C56 H56 0.9500 . . no
C57 H57 0.9500 . . no
C58 H58 0.9500 . . no
C59 H59 0.9500 . . no
C60 H60 0.9500 . . no
C62 H62 0.9500 . . no
C63 H63 0.9500 . . no
C64 H64 0.9500 . . no
C65 H65 0.9500 . . no
C66 H66 0.9500 . . no
C68 H68 0.9500 . . no
C69 H69 0.9500 . . no
C70 H70 0.9500 . . no
C71 H71 0.9500 . . no
C72 H72 0.9500 . . no
C74 H74B 0.9900 . . no
C74 H74A 0.9900 . . no
C76 H76A 0.9900 . . no
C76 H76B 0.9900 . . no
C78 H78A 0.9900 . . no
C78 H78B 0.9900 . . no
C78A H78D 0.9900 . . no
C78A H78C 1.0000 . . no
C79 H79B 0.9900 . . no
C79 H79A 0.9900 . . no
C80A H80D 0.9900 . . no
C80A H80C 0.9900 . . no
C80 H80A 0.9900 . . no
C80 H80B 0.9900 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ru1 P1 171.86(5) . . . yes
Cl1 Ru1 P2 89.59(5) . . . yes
Cl1 Ru1 O1 79.13(11) . . . yes
Cl1 Ru1 O3 89.10(9) . . . yes
Cl1 Ru1 O4 86.92(9) . . . yes
P1 Ru1 P2 97.89(5) . . . yes
P1 Ru1 O1 93.53(11) . . . yes
P1 Ru1 O3 86.68(9) . . . yes
P1 Ru1 O4 96.65(9) . . . yes
P2 Ru1 O1 168.39(11) . . . yes
P2 Ru1 O3 98.16(9) . . . yes
P2 Ru1 O4 86.75(9) . . . yes
O1 Ru1 O3 84.54(13) . . . yes
O1 Ru1 O4 89.87(13) . . . yes
O3 Ru1 O4 173.67(11) . . . yes
Cl1 Ru2 P3 89.48(5) . . . yes
Cl1 Ru2 P4 101.05(5) . . . yes
Cl1 Ru2 O1 81.10(8) . . . yes
Cl1 Ru2 O2 87.70(8) . . . yes
Cl1 Ru2 O6 168.18(8) . . . yes
P3 Ru2 P4 98.32(5) . . . yes
P3 Ru2 O1 163.90(11) . . . yes
P3 Ru2 O2 86.98(9) . . . yes
P3 Ru2 O6 95.52(9) . . . yes
P4 Ru2 O1 96.30(12) . . . yes
P4 Ru2 O2 169.75(9) . . . yes
P4 Ru2 O6 88.84(9) . . . yes
O1 Ru2 O2 79.66(14) . . . yes
O1 Ru2 O6 91.49(11) . . . yes
O2 Ru2 O6 81.90(11) . . . yes
Ru1 Cl1 Ru2 93.49(4) . . . yes
Ru1 P1 C55 109.68(15) . . . yes
Ru1 P1 C61 120.88(15) . . . yes
Ru1 P1 C67 117.61(16) . . . yes
C55 P1 C61 101.5(2) . . . yes
C55 P1 C67 102.4(2) . . . yes
C61 P1 C67 102.2(2) . . . yes
Ru1 P2 C37 120.20(15) . . . yes
Ru1 P2 C43 111.63(14) . . . yes
Ru1 P2 C49 115.56(16) . . . yes
C37 P2 C43 99.3(2) . . . yes
C37 P2 C49 103.8(2) . . . yes
C43 P2 C49 104.1(2) . . . yes
Ru2 P3 C1 118.74(17) . . . yes
Ru2 P3 C7 120.24(16) . . . yes
Ru2 P3 C13 108.98(17) . . . yes
C1 P3 C7 103.0(2) . . . yes
C1 P3 C13 101.7(2) . . . yes
C7 P3 C13 101.4(2) . . . yes
Ru2 P4 C19 124.18(16) . . . yes
Ru2 P4 C25 113.41(16) . . . yes
Ru2 P4 C31 112.61(15) . . . yes
C19 P4 C25 103.7(2) . . . yes
C19 P4 C31 97.3(2) . . . yes
C25 P4 C31 102.6(2) . . . yes
Ru1 O1 Ru2 101.99(16) . . . yes
Ru2 O2 C75 134.0(3) . . . yes
Ru1 O3 C75 128.6(3) . . . yes
Ru1 O4 C73 123.0(3) . . . yes
Ru2 O6 C77 123.4(3) . . . yes
Ru1 O1 H7 102(4) . . . no
Ru2 O1 H1 94(5) . . . no
Ru1 O1 H1 125(5) . . . no
H1 O1 H7 112(6) . . . no
Ru2 O1 H7 124(4) . . . no
P3 C1 C6 121.4(4) . . . yes
P3 C1 C2 119.9(3) . . . yes
C2 C1 C6 118.6(4) . . . no
C1 C2 C3 120.7(4) . . . no
C2 C3 C4 120.1(5) . . . no
C3 C4 C5 120.0(5) . . . no
C4 C5 C6 120.2(5) . . . no
C1 C6 C5 120.3(5) . . . no
P3 C7 C12 122.9(4) . . . yes
P3 C7 C8 118.4(4) . . . yes
C8 C7 C12 118.7(4) . . . no
C7 C8 C9 119.8(5) . . . no
C8 C9 C10 120.9(5) . . . no
C9 C10 C11 120.4(5) . . . no
C10 C11 C12 119.4(6) . . . no
C7 C12 C11 120.9(5) . . . no
P3 C13 C14 120.2(4) . . . yes
P3 C13 C18 121.1(4) . . . yes
C14 C13 C18 118.6(5) . . . no
C13 C14 C15 121.1(5) . . . no
C14 C15 C16 120.2(5) . . . no
C15 C16 C17 119.1(5) . . . no
C16 C17 C18 120.7(5) . . . no
C13 C18 C17 120.3(5) . . . no
P4 C19 C24 123.4(3) . . . yes
P4 C19 C20 117.8(3) . . . yes
C20 C19 C24 118.1(4) . . . no
C19 C20 C21 120.8(5) . . . no
C20 C21 C22 120.2(4) . . . no
C21 C22 C23 119.8(5) . . . no
C22 C23 C24 120.2(4) . . . no
C19 C24 C23 120.8(4) . . . no
P4 C25 C26 121.1(3) . . . yes
P4 C25 C30 120.9(4) . . . yes
C26 C25 C30 117.8(4) . . . no
C25 C26 C27 120.9(4) . . . no
C26 C27 C28 120.3(5) . . . no
C27 C28 C29 119.7(5) . . . no
C28 C29 C30 119.9(5) . . . no
C25 C30 C29 121.4(5) . . . no
P4 C31 C32 120.2(4) . . . yes
C32 C31 C36 117.1(5) . . . no
P4 C31 C36 122.7(3) . . . yes
C31 C32 C33 121.4(5) . . . no
C32 C33 C34 120.2(5) . . . no
C33 C34 C35 119.6(5) . . . no
C34 C35 C36 120.2(5) . . . no
C31 C36 C35 121.6(4) . . . no
C38 C37 C42 117.5(5) . . . no
P2 C37 C38 123.0(4) . . . yes
P2 C37 C42 119.0(3) . . . yes
C37 C38 C39 121.2(5) . . . no
C38 C39 C40 120.7(5) . . . no
C39 C40 C41 119.6(5) . . . no
C40 C41 C42 119.8(5) . . . no
C37 C42 C41 121.2(5) . . . no
P2 C43 C48 120.5(4) . . . yes
P2 C43 C44 121.1(4) . . . yes
C44 C43 C48 118.2(4) . . . no
C43 C44 C45 121.0(5) . . . no
C44 C45 C46 120.0(6) . . . no
C45 C46 C47 119.9(5) . . . no
C46 C47 C48 120.3(5) . . . no
C43 C48 C47 120.6(5) . . . no
P2 C49 C50 120.5(3) . . . yes
P2 C49 C54 121.6(4) . . . yes
C50 C49 C54 117.5(5) . . . no
C49 C50 C51 120.8(5) . . . no
C50 C51 C52 120.7(5) . . . no
C51 C52 C53 119.1(5) . . . no
C52 C53 C54 120.9(5) . . . no
C49 C54 C53 121.0(5) . . . no
P1 C55 C56 120.1(4) . . . yes
C56 C55 C60 119.0(4) . . . no
P1 C55 C60 120.9(4) . . . yes
C55 C56 C57 120.7(5) . . . no
C56 C57 C58 119.3(5) . . . no
C57 C58 C59 120.5(5) . . . no
C58 C59 C60 120.5(5) . . . no
C55 C60 C59 120.0(5) . . . no
C62 C61 C66 117.4(5) . . . no
P1 C61 C62 122.4(3) . . . yes
P1 C61 C66 120.2(4) . . . yes
C61 C62 C63 121.0(4) . . . no
C62 C63 C64 120.3(5) . . . no
C63 C64 C65 119.4(5) . . . no
C64 C65 C66 120.4(4) . . . no
C61 C66 C65 121.5(4) . . . no
P1 C67 C68 122.7(4) . . . yes
C68 C67 C72 118.2(4) . . . no
P1 C67 C72 119.0(3) . . . yes
C67 C68 C69 120.7(5) . . . no
C68 C69 C70 120.0(5) . . . no
C69 C70 C71 120.7(5) . . . no
C70 C71 C72 119.2(5) . . . no
C67 C72 C71 121.3(4) . . . no
O4 C73 O5 127.4(4) . . . yes
O4 C73 C74 117.4(4) . . . yes
O5 C73 C74 115.2(4) . . . yes
F1 C74 C73 112.5(4) . . . yes
O3 C75 C76 117.0(4) . . . yes
O2 C75 C76 113.0(4) . . . yes
O2 C75 O3 130.0(4) . . . yes
F2 C76 C75 112.3(4) . . . yes
O6 C77 C78 110.5(5) . . . yes
O6 C77 C78A 126(2) . . . yes
O6 C77 O7 127.7(5) . . . yes
O7 C77 C78A 107(2) . . . yes
O7 C77 C78 121.8(5) . . . yes
F3 C78 C77 111.9(7) . . . yes
F3A C78A C77 111(4) . . . 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 120.00 . . . no
C10 C9 H9 120.00 . . . 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 119.00 . . . no
C15 C14 H14 119.00 . . . 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 120.00 . . . no
C17 C18 H18 120.00 . . . no
C19 C20 H20 120.00 . . . no
C21 C20 H20 120.00 . . . 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 119.00 . . . no
C29 C30 H30 119.00 . . . no
C31 C32 H32 119.00 . . . no
C33 C32 H32 119.00 . . . 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 119.00 . . . no
C35 C36 H36 119.00 . . . no
C37 C38 H38 119.00 . . . no
C39 C38 H38 119.00 . . . no
C38 C39 H39 120.00 . . . no
C40 C39 H39 120.00 . . . no
C39 C40 H40 120.00 . . . no
C41 C40 H40 120.00 . . . no
C40 C41 H41 120.00 . . . no
C42 C41 H41 120.00 . . . no
C37 C42 H42 119.00 . . . no
C41 C42 H42 119.00 . . . no
C43 C44 H44 119.00 . . . no
C45 C44 H44 120.00 . . . no
C44 C45 H45 120.00 . . . no
C46 C45 H45 120.00 . . . no
C45 C46 H46 120.00 . . . no
C47 C46 H46 120.00 . . . no
C46 C47 H47 120.00 . . . no
C48 C47 H47 120.00 . . . no
C43 C48 H48 120.00 . . . no
C47 C48 H48 120.00 . . . no
C49 C50 H50 120.00 . . . no
C51 C50 H50 120.00 . . . no
C50 C51 H51 120.00 . . . no
C52 C51 H51 120.00 . . . no
C51 C52 H52 120.00 . . . no
C53 C52 H52 120.00 . . . no
C52 C53 H53 120.00 . . . no
C54 C53 H53 120.00 . . . no
C49 C54 H54 120.00 . . . no
C53 C54 H54 120.00 . . . no
C55 C56 H56 120.00 . . . no
C57 C56 H56 120.00 . . . no
C56 C57 H57 120.00 . . . no
C58 C57 H57 120.00 . . . no
C57 C58 H58 120.00 . . . no
C59 C58 H58 120.00 . . . no
C58 C59 H59 120.00 . . . no
C60 C59 H59 120.00 . . . no
C55 C60 H60 120.00 . . . no
C59 C60 H60 120.00 . . . no
C61 C62 H62 120.00 . . . no
C63 C62 H62 120.00 . . . no
C62 C63 H63 120.00 . . . no
C64 C63 H63 120.00 . . . no
C63 C64 H64 120.00 . . . no
C65 C64 H64 120.00 . . . no
C64 C65 H65 120.00 . . . no
C66 C65 H65 120.00 . . . no
C61 C66 H66 119.00 . . . no
C65 C66 H66 119.00 . . . no
C67 C68 H68 120.00 . . . no
C69 C68 H68 120.00 . . . no
C68 C69 H69 120.00 . . . no
C70 C69 H69 120.00 . . . no
C69 C70 H70 120.00 . . . no
C71 C70 H70 120.00 . . . no
C70 C71 H71 120.00 . . . no
C72 C71 H71 120.00 . . . no
C67 C72 H72 119.00 . . . no
C71 C72 H72 119.00 . . . no
F1 C74 H74A 109.00 . . . no
F1 C74 H74B 109.00 . . . no
C73 C74 H74A 109.00 . . . no
C73 C74 H74B 109.00 . . . no
H74A C74 H74B 108.00 . . . no
F2 C76 H76A 109.00 . . . no
F2 C76 H76B 109.00 . . . no
C75 C76 H76A 109.00 . . . no
C75 C76 H76B 109.00 . . . no
H76A C76 H76B 108.00 . . . no
F3 C78 H78A 109.00 . . . no
F3 C78 H78B 109.00 . . . no
C77 C78 H78A 109.00 . . . no
C77 C78 H78B 109.00 . . . no
H78A C78 H78B 108.00 . . . no
F3A C78A H78C 109.00 . . . no
F3A C78A H78D 110.00 . . . no
C77 C78A H78C 109.00 . . . no
C77 C78A H78D 109.00 . . . no
H78C C78A H78D 108.00 . . . no
Cl2 C79 Cl3 112.6(3) . . . yes
Cl2 C79 H79A 109.00 . . . no
Cl2 C79 H79B 109.00 . . . no
Cl3 C79 H79A 109.00 . . . no
Cl3 C79 H79B 109.00 . . . no
H79A C79 H79B 108.00 . . . no
Cl4A C80A Cl5A 116.3(11) . . . yes
Cl4A C80A H80C 108.00 . . . no
Cl4A C80A H80D 108.00 . . . no
Cl5A C80A H80C 108.00 . . . no
Cl5A C80A H80D 108.00 . . . no
H80C C80A H80D 107.00 . . . no
Cl4 C80 Cl5 102(2) . . . yes
Cl4 C80 H80A 112.00 . . . no
Cl4 C80 H80B 112.00 . . . no
Cl5 C80 H80A 111.00 . . . no
Cl5 C80 H80B 111.00 . . . no
H80A C80 H80B 109.00 . . . no

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
P2 Ru1 Cl1 Ru2 -167.78(5) . . . . no
O1 Ru1 Cl1 Ru2 15.00(11) . . . . no
O3 Ru1 Cl1 Ru2 -69.61(9) . . . . no
O4 Ru1 Cl1 Ru2 105.46(9) . . . . no
P2 Ru1 P1 C55 156.49(17) . . . . no
P2 Ru1 P1 C61 -86.08(17) . . . . no
P2 Ru1 P1 C67 40.14(17) . . . . no
O1 Ru1 P1 C55 -25.6(2) . . . . no
O1 Ru1 P1 C61 91.8(2) . . . . no
O1 Ru1 P1 C67 -142.0(2) . . . . no
O3 Ru1 P1 C55 58.70(19) . . . . no
O3 Ru1 P1 C61 176.13(19) . . . . no
O3 Ru1 P1 C67 -57.65(19) . . . . no
O4 Ru1 P1 C55 -115.89(19) . . . . no
O4 Ru1 P1 C61 1.54(19) . . . . no
O4 Ru1 P1 C67 127.76(19) . . . . no
Cl1 Ru1 P2 C37 96.98(18) . . . . no
Cl1 Ru1 P2 C43 -18.60(18) . . . . no
Cl1 Ru1 P2 C49 -137.34(16) . . . . no
P1 Ru1 P2 C37 -79.81(18) . . . . no
P1 Ru1 P2 C43 164.61(18) . . . . no
P1 Ru1 P2 C49 45.87(16) . . . . no
O3 Ru1 P2 C37 7.9(2) . . . . no
O3 Ru1 P2 C43 -107.64(19) . . . . no
O3 Ru1 P2 C49 133.62(18) . . . . no
O4 Ru1 P2 C37 -176.08(19) . . . . no
O4 Ru1 P2 C43 68.34(19) . . . . no
O4 Ru1 P2 C49 -50.40(18) . . . . no
Cl1 Ru1 O1 Ru2 -16.16(12) . . . . no
P1 Ru1 O1 Ru2 160.29(13) . . . . no
O3 Ru1 O1 Ru2 73.97(15) . . . . no
O4 Ru1 O1 Ru2 -103.05(16) . . . . no
Cl1 Ru1 O3 C75 47.5(4) . . . . no
P1 Ru1 O3 C75 -125.5(4) . . . . no
P2 Ru1 O3 C75 137.0(4) . . . . no
O1 Ru1 O3 C75 -31.7(4) . . . . no
Cl1 Ru1 O4 C73 -106.2(3) . . . . no
P1 Ru1 O4 C73 66.4(3) . . . . no
P2 Ru1 O4 C73 164.0(3) . . . . no
O1 Ru1 O4 C73 -27.1(3) . . . . no
P3 Ru2 Cl1 Ru1 151.87(5) . . . . no
P4 Ru2 Cl1 Ru1 -109.76(5) . . . . no
O1 Ru2 Cl1 Ru1 -15.02(12) . . . . no
O2 Ru2 Cl1 Ru1 64.87(9) . . . . no
Cl1 Ru2 P3 C1 61.88(17) . . . . no
Cl1 Ru2 P3 C7 -170.06(18) . . . . no
Cl1 Ru2 P3 C13 -53.80(17) . . . . no
P4 Ru2 P3 C1 -39.21(17) . . . . no
P4 Ru2 P3 C7 88.85(18) . . . . no
P4 Ru2 P3 C13 -154.90(17) . . . . no
O2 Ru2 P3 C1 149.60(18) . . . . no
O2 Ru2 P3 C7 -82.34(19) . . . . no
O2 Ru2 P3 C13 33.92(18) . . . . no
O6 Ru2 P3 C1 -128.85(18) . . . . no
O6 Ru2 P3 C7 -0.79(19) . . . . no
O6 Ru2 P3 C13 115.47(18) . . . . no
Cl1 Ru2 P4 C19 -12.3(2) . . . . no
Cl1 Ru2 P4 C25 -139.68(16) . . . . no
Cl1 Ru2 P4 C31 104.42(16) . . . . no
P3 Ru2 P4 C19 78.79(19) . . . . no
P3 Ru2 P4 C25 -48.58(17) . . . . no
P3 Ru2 P4 C31 -164.48(16) . . . . no
O1 Ru2 P4 C19 -94.4(2) . . . . no
O1 Ru2 P4 C25 138.20(18) . . . . no
O1 Ru2 P4 C31 22.29(17) . . . . no
O6 Ru2 P4 C19 174.2(2) . . . . no
O6 Ru2 P4 C25 46.83(18) . . . . no
O6 Ru2 P4 C31 -69.08(17) . . . . no
Cl1 Ru2 O1 Ru1 16.59(12) . . . . no
P4 Ru2 O1 Ru1 116.84(13) . . . . no
O2 Ru2 O1 Ru1 -72.68(15) . . . . no
O6 Ru2 O1 Ru1 -154.16(15) . . . . no
Cl1 Ru2 O2 C75 -42.8(4) . . . . no
P3 Ru2 O2 C75 -132.4(4) . . . . no
O1 Ru2 O2 C75 38.6(4) . . . . no
O6 Ru2 O2 C75 131.6(4) . . . . no
P3 Ru2 O6 C77 -139.3(4) . . . . no
P4 Ru2 O6 C77 122.4(4) . . . . no
O1 Ru2 O6 C77 26.2(4) . . . . no
O2 Ru2 O6 C77 -53.2(4) . . . . no
Ru1 P1 C55 C56 84.8(4) . . . . no
Ru1 P1 C55 C60 -92.2(4) . . . . no
C61 P1 C55 C56 -44.2(4) . . . . no
C61 P1 C55 C60 138.8(4) . . . . no
C67 P1 C55 C56 -149.6(4) . . . . no
C67 P1 C55 C60 33.4(4) . . . . no
Ru1 P1 C61 C62 -151.1(3) . . . . no
Ru1 P1 C61 C66 30.8(4) . . . . no
C55 P1 C61 C62 -29.6(4) . . . . no
C55 P1 C61 C66 152.3(4) . . . . no
C67 P1 C61 C62 75.9(4) . . . . no
C67 P1 C61 C66 -102.2(4) . . . . no
Ru1 P1 C67 C68 -142.0(4) . . . . no
Ru1 P1 C67 C72 35.2(4) . . . . no
C55 P1 C67 C68 97.8(4) . . . . no
C55 P1 C67 C72 -85.0(4) . . . . no
C61 P1 C67 C68 -7.1(4) . . . . no
C61 P1 C67 C72 170.1(3) . . . . no
Ru1 P2 C37 C38 154.2(4) . . . . no
Ru1 P2 C37 C42 -34.5(4) . . . . no
C43 P2 C37 C38 -84.0(4) . . . . no
C43 P2 C37 C42 87.3(4) . . . . no
C49 P2 C37 C38 23.2(5) . . . . no
C49 P2 C37 C42 -165.5(4) . . . . no
Ru1 P2 C43 C44 122.0(4) . . . . no
Ru1 P2 C43 C48 -52.5(4) . . . . no
C37 P2 C43 C44 -5.8(4) . . . . no
C37 P2 C43 C48 179.7(4) . . . . no
C49 P2 C43 C44 -112.6(4) . . . . no
C49 P2 C43 C48 72.8(4) . . . . no
Ru1 P2 C49 C50 80.5(4) . . . . no
Ru1 P2 C49 C54 -91.8(4) . . . . no
C37 P2 C49 C50 -145.8(4) . . . . no
C37 P2 C49 C54 42.0(4) . . . . no
C43 P2 C49 C50 -42.3(4) . . . . no
C43 P2 C49 C54 145.4(4) . . . . no
Ru2 P3 C1 C2 -28.6(4) . . . . no
Ru2 P3 C1 C6 149.7(4) . . . . no
C7 P3 C1 C2 -164.3(4) . . . . no
C7 P3 C1 C6 14.0(5) . . . . no
C13 P3 C1 C2 90.9(4) . . . . no
C13 P3 C1 C6 -90.8(4) . . . . no
Ru2 P3 C7 C8 -33.8(4) . . . . no
Ru2 P3 C7 C12 149.4(4) . . . . no
C1 P3 C7 C8 101.1(4) . . . . no
C1 P3 C7 C12 -75.7(4) . . . . no
C13 P3 C7 C8 -153.9(4) . . . . no
C13 P3 C7 C12 29.3(5) . . . . no
Ru2 P3 C13 C14 -85.3(4) . . . . no
Ru2 P3 C13 C18 90.6(5) . . . . no
C1 P3 C13 C14 148.5(4) . . . . no
C1 P3 C13 C18 -35.6(5) . . . . no
C7 P3 C13 C14 42.4(5) . . . . no
C7 P3 C13 C18 -141.7(4) . . . . no
Ru2 P4 C19 C20 41.7(5) . . . . no
Ru2 P4 C19 C24 -148.5(4) . . . . no
C25 P4 C19 C20 173.0(4) . . . . no
C25 P4 C19 C24 -17.2(5) . . . . no
C31 P4 C19 C20 -82.1(4) . . . . no
C31 P4 C19 C24 87.7(4) . . . . no
Ru2 P4 C25 C26 90.6(4) . . . . no
Ru2 P4 C25 C30 -83.4(4) . . . . no
C19 P4 C25 C26 -46.8(5) . . . . no
C19 P4 C25 C30 139.2(4) . . . . no
C31 P4 C25 C26 -147.7(4) . . . . no
C31 P4 C25 C30 38.3(5) . . . . no
Ru2 P4 C31 C32 38.1(4) . . . . no
Ru2 P4 C31 C36 -139.3(3) . . . . no
C19 P4 C31 C32 170.0(4) . . . . no
C19 P4 C31 C36 -7.5(4) . . . . no
C25 P4 C31 C32 -84.1(4) . . . . no
C25 P4 C31 C36 98.4(4) . . . . no
Ru2 O2 C75 O3 7.1(8) . . . . no
Ru2 O2 C75 C76 -172.8(3) . . . . no
Ru1 O3 C75 O2 -11.0(7) . . . . no
Ru1 O3 C75 C76 168.8(3) . . . . no
Ru1 O4 C73 O5 1.5(6) . . . . no
Ru1 O4 C73 C74 -179.4(3) . . . . no
Ru2 O6 C77 O7 -9.0(7) . . . . no
Ru2 O6 C77 C78 174.0(5) . . . . no
P3 C1 C2 C3 177.2(4) . . . . no
C6 C1 C2 C3 -1.1(7) . . . . no
P3 C1 C6 C5 -178.4(4) . . . . no
C2 C1 C6 C5 -0.1(8) . . . . no
C1 C2 C3 C4 1.3(8) . . . . no
C2 C3 C4 C5 -0.3(8) . . . . no
C3 C4 C5 C6 -0.9(9) . . . . no
C4 C5 C6 C1 1.1(9) . . . . no
P3 C7 C8 C9 -178.3(4) . . . . no
C12 C7 C8 C9 -1.4(7) . . . . no
P3 C7 C12 C11 178.3(4) . . . . no
C8 C7 C12 C11 1.5(7) . . . . no
C7 C8 C9 C10 0.6(8) . . . . no
C8 C9 C10 C11 0.3(8) . . . . no
C9 C10 C11 C12 -0.2(8) . . . . no
C10 C11 C12 C7 -0.7(8) . . . . no
P3 C13 C14 C15 176.3(4) . . . . no
C18 C13 C14 C15 0.3(8) . . . . no
P3 C13 C18 C17 -175.4(4) . . . . no
C14 C13 C18 C17 0.6(8) . . . . no
C13 C14 C15 C16 -0.7(8) . . . . no
C14 C15 C16 C17 0.2(9) . . . . no
C15 C16 C17 C18 0.6(9) . . . . no
C16 C17 C18 C13 -1.1(9) . . . . no
P4 C19 C20 C21 168.4(4) . . . . no
C24 C19 C20 C21 -1.9(7) . . . . no
P4 C19 C24 C23 -168.3(4) . . . . no
C20 C19 C24 C23 1.4(7) . . . . no
C19 C20 C21 C22 1.5(8) . . . . no
C20 C21 C22 C23 -0.6(8) . . . . no
C21 C22 C23 C24 0.1(8) . . . . no
C22 C23 C24 C19 -0.6(8) . . . . no
P4 C25 C26 C27 -175.7(4) . . . . no
C30 C25 C26 C27 -1.6(7) . . . . no
P4 C25 C30 C29 175.7(4) . . . . no
C26 C25 C30 C29 1.5(8) . . . . no
C25 C26 C27 C28 1.0(8) . . . . no
C26 C27 C28 C29 -0.4(8) . . . . no
C27 C28 C29 C30 0.3(8) . . . . no
C28 C29 C30 C25 -0.9(8) . . . . no
P4 C31 C32 C33 -177.9(4) . . . . no
C36 C31 C32 C33 -0.3(7) . . . . no
P4 C31 C36 C35 177.8(4) . . . . no
C32 C31 C36 C35 0.2(7) . . . . no
C31 C32 C33 C34 1.1(8) . . . . no
C32 C33 C34 C35 -1.8(8) . . . . no
C33 C34 C35 C36 1.7(8) . . . . no
C34 C35 C36 C31 -1.0(8) . . . . no
P2 C37 C38 C39 173.6(4) . . . . no
C42 C37 C38 C39 2.1(8) . . . . no
P2 C37 C42 C41 -173.6(4) . . . . no
C38 C37 C42 C41 -1.8(8) . . . . no
C37 C38 C39 C40 -0.9(8) . . . . no
C38 C39 C40 C41 -0.7(8) . . . . no
C39 C40 C41 C42 1.1(8) . . . . no
C40 C41 C42 C37 0.2(8) . . . . no
P2 C43 C44 C45 -174.3(5) . . . . no
C48 C43 C44 C45 0.4(8) . . . . no
P2 C43 C48 C47 175.8(4) . . . . no
C44 C43 C48 C47 1.1(7) . . . . no
C43 C44 C45 C46 -1.0(9) . . . . no
C44 C45 C46 C47 0.1(9) . . . . no
C45 C46 C47 C48 1.4(9) . . . . no
C46 C47 C48 C43 -1.9(8) . . . . no
P2 C49 C50 C51 -173.3(4) . . . . no
C54 C49 C50 C51 -0.7(7) . . . . no
P2 C49 C54 C53 174.1(4) . . . . no
C50 C49 C54 C53 1.6(7) . . . . no
C49 C50 C51 C52 -0.5(8) . . . . no
C50 C51 C52 C53 0.8(9) . . . . no
C51 C52 C53 C54 0.0(9) . . . . no
C52 C53 C54 C49 -1.3(8) . . . . no
P1 C55 C56 C57 180.0(4) . . . . no
C60 C55 C56 C57 -2.9(8) . . . . no
P1 C55 C60 C59 179.2(4) . . . . no
C56 C55 C60 C59 2.1(7) . . . . no
C55 C56 C57 C58 1.8(8) . . . . no
C56 C57 C58 C59 0.1(9) . . . . no
C57 C58 C59 C60 -0.9(9) . . . . no
C58 C59 C60 C55 -0.2(8) . . . . no
P1 C61 C62 C63 -178.6(4) . . . . no
C66 C61 C62 C63 -0.5(6) . . . . no
P1 C61 C66 C65 179.4(4) . . . . no
C62 C61 C66 C65 1.2(6) . . . . no
C61 C62 C63 C64 -0.8(7) . . . . no
C62 C63 C64 C65 1.4(7) . . . . no
C63 C64 C65 C66 -0.6(7) . . . . no
C64 C65 C66 C61 -0.7(7) . . . . no
P1 C67 C68 C69 176.0(4) . . . . no
C72 C67 C68 C69 -1.2(7) . . . . no
P1 C67 C72 C71 -175.9(4) . . . . no
C68 C67 C72 C71 1.4(7) . . . . no
C67 C68 C69 C70 0.2(8) . . . . no
C68 C69 C70 C71 0.7(8) . . . . no
C69 C70 C71 C72 -0.5(8) . . . . no
C70 C71 C72 C67 -0.6(7) . . . . no
O4 C73 C74 F1 0.1(6) . . . . no
O5 C73 C74 F1 179.4(4) . . . . no
O2 C75 C76 F2 -171.5(4) . . . . no
O3 C75 C76 F2 8.7(6) . . . . no
O6 C77 C78 F3 170.0(6) . . . . no
O7 C77 C78 F3 -7.1(11) . . . . 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
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
O1 H1 O7 0.94(8) 1.70(7) 2.606(4) 161(7) . yes
O1 H7 O5 0.76(7) 1.87(7) 2.579(5) 156(6) . yes
C2 H2 Cl1 0.9500 2.5300 3.374(4) 147.00 . yes
C4 H4 F2 0.9500 2.4500 3.321(6) 153.00 1_455 yes
C8 H8 O6 0.9500 2.3700 3.002(6) 124.00 . yes
C20 H20 Cl1 0.9500 2.6400 3.408(5) 139.00 . yes
C32 H32 O6 0.9500 2.4800 3.303(6) 145.00 . yes
C38 H38 F3A 0.9500 2.4700 3.10(2) 123.00 1_554 yes
C39 H39 F3A 0.9500 2.5500 3.13(2) 120.00 1_554 yes
C42 H42 O3 0.9500 2.3100 3.054(6) 135.00 . yes
C48 H48 O4 0.9500 2.4500 3.224(6) 138.00 . yes
C66 H66 O4 0.9500 2.4200 3.083(5) 127.00 . yes
C72 H72 O3 0.9500 2.2600 3.097(5) 147.00 . yes
C76 H76B Cl5A 0.9900 2.7600 3.665(9) 153.00 1_656 yes
C79 H79A O5 0.9900 2.2700 3.199(7) 155.00 4_454 yes
C80A H80C F3 0.9900 2.5300 3.15(2) 120.00 1_454 yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

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 0.013 0.298 0.032 17 1 ' '
2 0.000 0.500 0.000 98 46 ' '
3 -0.014 0.702 -0.032 17 1 ' '
4 0.500 0.000 0.500 98 46 ' '
5 0.487 0.798 0.468 17 1 ' '
6 0.513 0.202 0.532 17 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains 2 disordered molecules of dichloro methane which were
treated as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON.
;

#===END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex8
_database_code_depnum_ccdc_archive 'CCDC 1892674'
loop_
_audit_author_name
_audit_author_address
'Pauline Josephine Fischer'
;Technical University Munich
Germany
;
_audit_update_record             
;
2019-03-06 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H36 F6 N2 O4 P2 Ru'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C34 H36 F6 N2 O4 P2 Ru'
_chemical_formula_iupac          ?
_chemical_formula_weight         813.66
_chemical_compound_source        'see text'

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'
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'
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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   10.6493(8)
_cell_length_b                   10.9413(8)
_cell_length_c                   17.1095(13)
_cell_angle_alpha                72.020(3)
_cell_angle_beta                 77.186(3)
_cell_angle_gamma                65.201(3)
_cell_volume                     1711.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9866
_cell_measurement_theta_min      2.3599
_cell_measurement_theta_max      25.7409
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear yellow'

_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.065
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             828
_exptl_absorpt_coefficient_mu    0.625
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.7155
_exptl_absorpt_correction_T_max  0.7453

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             P. Fischer
scanspeed                           10 s per frame
dx                                  35 mm
2600 frames measured in 23 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            68362
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             6045
# number of observed reflections (> n sig(I))
_reflns_number_gt                5566
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0201P)²+2.3716P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    mixed

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         6045
_refine_ls_number_parameters     511
_refine_ls_number_restraints     118
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0567
_refine_ls_wR_factor_gt          0.0548
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.060

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.28240(2) 0.58896(2) 0.80313(2) 1.000 0.0118(1) d . . .
P1 P Uani 0.23462(5) 0.47387(5) 0.72936(3) 1.000 0.0130(1) d . . .
P2 P Uani 0.46263(5) 0.62476(5) 0.71148(3) 1.000 0.0116(1) d . . .
F1 F Uani 0.5040(5) 0.1195(4) 0.9356(4) 0.456(5) 0.0304(8) d DUP A 1
F1A F Uani 0.4568(7) 0.1507(6) 0.9828(4) 0.223(2) 0.0307(8) d DUP A 2
F1B F Uani 0.5446(7) 0.1562(7) 1.0198(4) 0.321(5) 0.0356(8) d DUP A 3
F2 F Uani 0.7012(6) 0.1443(5) 0.9021(3) 0.456(5) 0.0362(8) d DUP A 1
F2A F Uani 0.6503(8) 0.1545(7) 0.9979(5) 0.223(2) 0.0349(8) d DUP A 2
F2B F Uani 0.7151(7) 0.1390(7) 0.9297(4) 0.321(5) 0.0320(8) d DUP A 3
F3 F Uani 0.5909(6) 0.1617(4) 1.0222(3) 0.456(5) 0.0282(7) d DUP A 1
F3A F Uani 0.6221(9) 0.1326(7) 0.8823(4) 0.223(2) 0.0368(8) d DUP A 2
F3B F Uani 0.5443(8) 0.1154(5) 0.9034(5) 0.321(5) 0.0289(8) d DUP A 3
F4 F Uani -0.03396(19) 1.00852(15) 0.63951(10) 1.000 0.0490(6) d . . .
F5 F Uani -0.13450(15) 1.10015(15) 0.74292(11) 1.000 0.0460(5) d . . .
F6 F Uani 0.07745(15) 1.07319(14) 0.69759(10) 1.000 0.0374(5) d . . .
O1 O Uani 0.40705(14) 0.38676(14) 0.86367(8) 1.000 0.0176(4) d . . .
O2 O Uani 0.55668(18) 0.41942(17) 0.92258(11) 1.000 0.0331(5) d . . .
O3 O Uani 0.15698(14) 0.79508(14) 0.74995(9) 1.000 0.0177(4) d . . .
O4 O Uani -0.05140(16) 0.83661(18) 0.82702(10) 1.000 0.0290(5) d . . .
N1 N Uani 0.1247(2) 0.5615(2) 0.90393(11) 1.000 0.0202(5) d . . .
N2 N Uani 0.31590(19) 0.6778(2) 0.88967(11) 1.000 0.0167(5) d . . .
C1 C Uani 0.5051(2) 0.3507(2) 0.90631(13) 1.000 0.0189(6) d . . .
C2 C Uani 0.5706(2) 0.1921(2) 0.94117(14) 1.000 0.0253(7) d . . .
C3 C Uani 0.0337(2) 0.8671(2) 0.77137(13) 1.000 0.0192(6) d . . .
C4 C Uani -0.0152(2) 1.0139(2) 0.71306(15) 1.000 0.0284(7) d . . .
C5 C Uani 0.1584(2) 0.5747(3) 0.97983(13) 1.000 0.0255(7) d . . .
C6 C Uani 0.2002(2) 0.6973(2) 0.95716(13) 1.000 0.0219(6) d . . .
C8 C Uani 0.3885(2) 0.3497(2) 0.68282(13) 1.000 0.0168(6) d . . .
C9 C Uani 0.4683(2) 0.4196(2) 0.60930(12) 1.000 0.0159(6) d . . .
C10 C Uani 0.6091(2) 0.4095(2) 0.62435(13) 1.000 0.0171(6) d . . .
C11 C Uani 0.6120(2) 0.4664(2) 0.69544(12) 1.000 0.0155(6) d . . .
C12 C Uani 0.1215(2) 0.5713(2) 0.64651(12) 1.000 0.0164(6) d . . .
C13 C Uani 0.1475(2) 0.5392(2) 0.57034(13) 1.000 0.0230(7) d . . .
C14 C Uani 0.0566(2) 0.6198(3) 0.51061(14) 1.000 0.0319(8) d . . .
C15 C Uani -0.0628(2) 0.7301(3) 0.52701(15) 1.000 0.0320(8) d . . .
C16 C Uani -0.0924(2) 0.7595(2) 0.60325(15) 1.000 0.0274(7) d . . .
C17 C Uani -0.0003(2) 0.6819(2) 0.66246(14) 1.000 0.0199(6) d . . .
C18 C Uani 0.1455(2) 0.3564(2) 0.79261(12) 1.000 0.0162(6) d . . .
C19 C Uani 0.0144(2) 0.3721(2) 0.78038(13) 1.000 0.0199(6) d . . .
C20 C Uani -0.0454(2) 0.2779(2) 0.82729(14) 1.000 0.0227(7) d . . .
C21 C Uani 0.0243(2) 0.1661(2) 0.88685(14) 1.000 0.0223(7) d . . .
C22 C Uani 0.1532(3) 0.1501(3) 0.90097(16) 1.000 0.0346(8) d . . .
C23 C Uani 0.2131(2) 0.2451(3) 0.85456(16) 1.000 0.0318(8) d . . .
C24 C Uani 0.4402(2) 0.73551(19) 0.60608(12) 1.000 0.0133(5) d . . .
C25 C Uani 0.5529(2) 0.7639(2) 0.55628(12) 1.000 0.0160(6) d . . .
C26 C Uani 0.5374(2) 0.8475(2) 0.47685(13) 1.000 0.0185(6) d . . .
C27 C Uani 0.4094(2) 0.9038(2) 0.44610(13) 1.000 0.0205(6) d . . .
C28 C Uani 0.2972(2) 0.8765(2) 0.49478(13) 1.000 0.0193(6) d . . .
C29 C Uani 0.3121(2) 0.7931(2) 0.57471(12) 1.000 0.0156(6) d . . .
C30 C Uani 0.5375(2) 0.7165(2) 0.74919(12) 1.000 0.0150(6) d . . .
C31 C Uani 0.6557(2) 0.6499(2) 0.79097(13) 1.000 0.0188(6) d . . .
C32 C Uani 0.7037(2) 0.7252(3) 0.82076(14) 1.000 0.0251(7) d . . .
C33 C Uani 0.6340(3) 0.8660(3) 0.81130(14) 1.000 0.0276(8) d . . .
C34 C Uani 0.5128(3) 0.9332(2) 0.77220(14) 1.000 0.0260(7) d . . .
C35 C Uani 0.4652(2) 0.8596(2) 0.74095(13) 1.000 0.0199(6) d . . .
H1 H Uiso 0.048(3) 0.628(3) 0.8888(16) 1.000 0.0300 d U . .
H1A H Uiso 0.117(3) 0.482(3) 0.9120(16) 1.000 0.0300 d U . .
H2 H Uiso 0.392(3) 0.621(3) 0.9103(16) 1.000 0.0250 d U . .
H2A H Uiso 0.326(3) 0.753(3) 0.8665(16) 1.000 0.0250 d U . .
H5A H Uiso 0.23550 0.48930 1.00340 1.000 0.0310 c RU . .
H5B H Uiso 0.07620 0.58820 1.02170 1.000 0.0310 c RU . .
H6A H Uiso 0.12020 0.78390 0.93860 1.000 0.0260 c RU . .
H6B H Uiso 0.23050 0.70430 1.00570 1.000 0.0260 c RU . .
H8A H Uiso 0.45220 0.28910 0.72570 1.000 0.0200 c RU . .
H8B H Uiso 0.35860 0.29010 0.66400 1.000 0.0200 c RU . .
H9A H Uiso 0.48350 0.37780 0.56260 1.000 0.0190 c RU . .
H9B H Uiso 0.40860 0.51900 0.59200 1.000 0.0190 c RU . .
H10A H Uiso 0.64840 0.45910 0.57270 1.000 0.0200 c RU . .
H10B H Uiso 0.67230 0.31060 0.63470 1.000 0.0200 c RU . .
H11A H Uiso 0.69790 0.48570 0.68510 1.000 0.0190 c RU . .
H11B H Uiso 0.61790 0.39280 0.74730 1.000 0.0190 c RU . .
H13 H Uiso 0.22760 0.46180 0.55930 1.000 0.0280 c RU . .
H14 H Uiso 0.07650 0.59920 0.45810 1.000 0.0380 c RU . .
H15 H Uiso -0.12420 0.78550 0.48570 1.000 0.0380 c RU . .
H16 H Uiso -0.17600 0.83300 0.61530 1.000 0.0330 c RU . .
H17 H Uiso -0.02020 0.70420 0.71450 1.000 0.0240 c RU . .
H19 H Uiso -0.03500 0.44850 0.73930 1.000 0.0240 c RU . .
H20 H Uiso -0.13540 0.29070 0.81810 1.000 0.0270 c RU . .
H21 H Uiso -0.01600 0.10060 0.91790 1.000 0.0270 c RU . .
H22 H Uiso 0.20150 0.07400 0.94260 1.000 0.0420 c RU . .
H23 H Uiso 0.30160 0.23350 0.86540 1.000 0.0380 c RU . .
H25 H Uiso 0.64060 0.72560 0.57710 1.000 0.0190 c RU . .
H26 H Uiso 0.61430 0.86630 0.44340 1.000 0.0220 c RU . .
H27 H Uiso 0.39880 0.96110 0.39160 1.000 0.0250 c RU . .
H28 H Uiso 0.20980 0.91490 0.47350 1.000 0.0230 c RU . .
H29 H Uiso 0.23460 0.77520 0.60810 1.000 0.0190 c RU . .
H31 H Uiso 0.70390 0.55230 0.79920 1.000 0.0220 c RU . .
H32 H Uiso 0.78580 0.67880 0.84800 1.000 0.0300 c RU . .
H33 H Uiso 0.66820 0.91690 0.83130 1.000 0.0330 c RU . .
H34 H Uiso 0.46260 1.02990 0.76690 1.000 0.0310 c RU . .
H35 H Uiso 0.38300 0.90640 0.71380 1.000 0.0240 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.2894(6) . . yes
Ru1 P2 2.2831(6) . . yes
Ru1 O1 2.1121(15) . . yes
Ru1 O3 2.1079(15) . . yes
Ru1 N1 2.169(2) . . yes
Ru1 N2 2.163(2) . . yes
P1 C8 1.840(2) . . yes
P1 C12 1.829(2) . . yes
P1 C18 1.853(2) . . yes
P2 C11 1.843(2) . . yes
P2 C24 1.838(2) . . yes
P2 C30 1.833(2) . . yes
F1 C2 1.301(6) . . yes
F1A C2 1.435(8) . . yes
F1B C2 1.281(7) . . yes
F2 C2 1.359(7) . . yes
F2A C2 1.288(9) . . yes
F2B C2 1.389(8) . . yes
F3 C2 1.367(6) . . yes
F3A C2 1.265(7) . . yes
F3B C2 1.346(8) . . yes
F4 C4 1.339(3) . . yes
F5 C4 1.330(3) . . yes
F6 C4 1.334(3) . . yes
O1 C1 1.262(3) . . yes
O2 C1 1.220(3) . . yes
O3 C3 1.255(3) . . yes
O4 C3 1.230(3) . . yes
N1 C5 1.484(3) . . yes
N2 C6 1.482(3) . . yes
C1 C2 1.544(3) . . no
N1 H1A 0.87(3) . . no
N1 H1 0.86(3) . . no
N2 H2 0.86(3) . . no
N2 H2A 0.84(3) . . no
C3 C4 1.545(3) . . no
C5 C6 1.500(4) . . no
C8 C9 1.538(3) . . no
C9 C10 1.530(3) . . no
C10 C11 1.539(3) . . no
C12 C13 1.393(3) . . no
C12 C17 1.397(3) . . no
C13 C14 1.388(3) . . no
C14 C15 1.384(4) . . no
C15 C16 1.377(3) . . no
C16 C17 1.386(3) . . no
C18 C23 1.390(3) . . no
C18 C19 1.389(3) . . no
C19 C20 1.388(3) . . no
C20 C21 1.375(3) . . no
C21 C22 1.376(4) . . no
C22 C23 1.393(4) . . no
C24 C29 1.393(3) . . no
C24 C25 1.400(3) . . no
C25 C26 1.384(3) . . no
C26 C27 1.389(3) . . no
C27 C28 1.384(3) . . no
C28 C29 1.390(3) . . no
C30 C31 1.391(3) . . no
C30 C35 1.402(3) . . no
C31 C32 1.389(4) . . no
C32 C33 1.375(4) . . no
C33 C34 1.392(4) . . no
C34 C35 1.386(4) . . no
C5 H5A 0.9900 . . no
C5 H5B 0.9900 . . no
C6 H6A 0.9900 . . no
C6 H6B 0.9900 . . no
C8 H8A 0.9900 . . no
C8 H8B 0.9900 . . no
C9 H9A 0.9900 . . no
C9 H9B 0.9900 . . no
C10 H10A 0.9900 . . no
C10 H10B 0.9900 . . no
C11 H11A 0.9900 . . no
C11 H11B 0.9900 . . no
C13 H13 0.9500 . . no
C14 H14 0.9500 . . no
C15 H15 0.9500 . . no
C16 H16 0.9500 . . no
C17 H17 0.9500 . . no
C19 H19 0.9500 . . no
C20 H20 0.9500 . . no
C21 H21 0.9500 . . no
C22 H22 0.9500 . . no
C23 H23 0.9500 . . no
C25 H25 0.9500 . . no
C26 H26 0.9500 . . no
C27 H27 0.9500 . . no
C28 H28 0.9500 . . no
C29 H29 0.9500 . . no
C31 H31 0.9500 . . no
C32 H32 0.9500 . . no
C33 H33 0.9500 . . no
C34 H34 0.9500 . . no
C35 H35 0.9500 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 P2 95.39(2) . . . yes
P1 Ru1 O1 83.53(4) . . . yes
P1 Ru1 O3 99.98(5) . . . yes
P1 Ru1 N1 93.13(6) . . . yes
P1 Ru1 N2 171.05(6) . . . yes
P2 Ru1 O1 93.93(4) . . . yes
P2 Ru1 O3 87.40(5) . . . yes
P2 Ru1 N1 171.03(6) . . . yes
P2 Ru1 N2 92.33(6) . . . yes
O1 Ru1 O3 176.13(6) . . . yes
O1 Ru1 N1 84.22(7) . . . yes
O1 Ru1 N2 91.45(7) . . . yes
O3 Ru1 N1 93.90(7) . . . yes
O3 Ru1 N2 84.86(7) . . . yes
N1 Ru1 N2 78.97(8) . . . yes
Ru1 P1 C8 114.94(8) . . . yes
Ru1 P1 C12 120.13(7) . . . yes
Ru1 P1 C18 114.14(7) . . . yes
C8 P1 C12 104.53(10) . . . yes
C8 P1 C18 99.97(10) . . . yes
C12 P1 C18 100.34(10) . . . yes
Ru1 P2 C11 115.43(7) . . . yes
Ru1 P2 C24 123.10(8) . . . yes
Ru1 P2 C30 110.13(7) . . . yes
C11 P2 C24 103.01(9) . . . yes
C11 P2 C30 103.86(10) . . . yes
C24 P2 C30 98.60(9) . . . yes
Ru1 O1 C1 128.42(14) . . . yes
Ru1 O3 C3 130.09(14) . . . yes
Ru1 N1 C5 109.17(16) . . . yes
Ru1 N2 C6 110.79(15) . . . yes
O1 C1 O2 130.9(2) . . . yes
O1 C1 C2 112.97(19) . . . yes
O2 C1 C2 116.2(2) . . . yes
Ru1 N1 H1A 112(2) . . . no
C5 N1 H1 110.1(19) . . . no
Ru1 N1 H1 105.3(19) . . . no
H1 N1 H1A 109(3) . . . no
C5 N1 H1A 111.1(18) . . . no
F1 C2 F3 107.9(4) . . . yes
F1 C2 F2 108.5(4) . . . yes
F1B C2 F3B 111.5(5) . . . yes
F1B C2 C1 112.5(4) . . . yes
F2 C2 F3 104.1(4) . . . yes
F2 C2 C1 108.2(3) . . . yes
F2A C2 F3A 115.8(6) . . . yes
F2A C2 C1 114.2(4) . . . yes
F2B C2 F3B 100.2(5) . . . yes
F2B C2 C1 113.2(3) . . . yes
F3 C2 C1 110.5(2) . . . yes
F3A C2 C1 109.7(4) . . . yes
F3B C2 C1 115.3(3) . . . yes
Ru1 N2 H2A 112.1(19) . . . no
F1 C2 C1 116.8(3) . . . yes
F1A C2 F2A 104.3(5) . . . yes
F1A C2 F3A 106.2(5) . . . yes
F1A C2 C1 105.7(3) . . . yes
F1B C2 F2B 102.8(5) . . . yes
Ru1 N2 H2 108(2) . . . no
H2 N2 H2A 107(3) . . . no
C6 N2 H2 109.1(18) . . . no
C6 N2 H2A 110(2) . . . no
O3 C3 O4 130.5(2) . . . yes
O4 C3 C4 117.8(2) . . . yes
O3 C3 C4 111.62(19) . . . yes
F4 C4 F6 106.0(2) . . . yes
F4 C4 F5 107.5(2) . . . yes
F5 C4 C3 112.6(2) . . . yes
F4 C4 C3 110.57(17) . . . yes
F5 C4 F6 107.04(18) . . . yes
F6 C4 C3 112.74(19) . . . yes
N1 C5 C6 108.23(18) . . . yes
N2 C6 C5 108.10(18) . . . yes
P1 C8 C9 113.50(14) . . . yes
C8 C9 C10 116.26(17) . . . no
C9 C10 C11 117.71(18) . . . no
P2 C11 C10 116.08(15) . . . yes
P1 C12 C13 124.07(16) . . . yes
C13 C12 C17 118.7(2) . . . no
P1 C12 C17 117.24(15) . . . yes
C12 C13 C14 120.2(2) . . . no
C13 C14 C15 120.4(2) . . . no
C14 C15 C16 119.9(2) . . . no
C15 C16 C17 120.1(2) . . . no
C12 C17 C16 120.7(2) . . . no
C19 C18 C23 117.7(2) . . . no
P1 C18 C23 119.00(18) . . . yes
P1 C18 C19 123.27(16) . . . yes
C18 C19 C20 121.0(2) . . . no
C19 C20 C21 120.7(2) . . . no
C20 C21 C22 119.3(2) . . . no
C21 C22 C23 120.3(3) . . . no
C18 C23 C22 121.1(2) . . . no
P2 C24 C25 119.82(17) . . . yes
C25 C24 C29 119.06(18) . . . no
P2 C24 C29 121.13(16) . . . yes
C24 C25 C26 120.4(2) . . . no
C25 C26 C27 120.0(2) . . . no
C26 C27 C28 120.1(2) . . . no
C27 C28 C29 120.1(2) . . . no
C24 C29 C28 120.3(2) . . . no
C31 C30 C35 118.6(2) . . . no
P2 C30 C31 123.38(16) . . . yes
P2 C30 C35 117.83(17) . . . yes
C30 C31 C32 120.4(2) . . . no
C31 C32 C33 120.9(2) . . . no
C32 C33 C34 119.3(3) . . . no
C33 C34 C35 120.3(2) . . . no
C30 C35 C34 120.5(2) . . . no
N1 C5 H5A 110.00 . . . no
N1 C5 H5B 110.00 . . . no
C6 C5 H5A 110.00 . . . no
C6 C5 H5B 110.00 . . . no
H5A C5 H5B 108.00 . . . no
N2 C6 H6A 110.00 . . . no
N2 C6 H6B 110.00 . . . no
C5 C6 H6A 110.00 . . . no
C5 C6 H6B 110.00 . . . no
H6A C6 H6B 108.00 . . . no
P1 C8 H8A 109.00 . . . no
P1 C8 H8B 109.00 . . . no
C9 C8 H8A 109.00 . . . no
C9 C8 H8B 109.00 . . . no
H8A C8 H8B 108.00 . . . no
C8 C9 H9A 108.00 . . . no
C8 C9 H9B 108.00 . . . no
C10 C9 H9A 108.00 . . . no
C10 C9 H9B 108.00 . . . no
H9A C9 H9B 107.00 . . . no
C9 C10 H10A 108.00 . . . no
C9 C10 H10B 108.00 . . . no
C11 C10 H10A 108.00 . . . no
C11 C10 H10B 108.00 . . . no
H10A C10 H10B 107.00 . . . no
P2 C11 H11A 108.00 . . . no
P2 C11 H11B 108.00 . . . no
C10 C11 H11A 108.00 . . . no
C10 C11 H11B 108.00 . . . no
H11A C11 H11B 107.00 . . . no
C12 C13 H13 120.00 . . . no
C14 C13 H13 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
C12 C17 H17 120.00 . . . no
C16 C17 H17 120.00 . . . no
C18 C19 H19 119.00 . . . no
C20 C19 H19 120.00 . . . no
C19 C20 H20 120.00 . . . no
C21 C20 H20 120.00 . . . 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
C18 C23 H23 120.00 . . . no
C22 C23 H23 119.00 . . . no
C24 C25 H25 120.00 . . . no
C26 C25 H25 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
C24 C29 H29 120.00 . . . no
C28 C29 H29 120.00 . . . no
C30 C31 H31 120.00 . . . no
C32 C31 H31 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
C30 C35 H35 120.00 . . . no
C34 C35 H35 120.00 . . . no

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
P2 Ru1 P1 C8 41.15(8) . . . . no
P2 Ru1 P1 C12 -85.00(9) . . . . no
P2 Ru1 P1 C18 155.83(8) . . . . no
O1 Ru1 P1 C8 -52.21(9) . . . . no
O1 Ru1 P1 C12 -178.35(9) . . . . no
O1 Ru1 P1 C18 62.47(9) . . . . no
O3 Ru1 P1 C8 129.45(9) . . . . no
O3 Ru1 P1 C12 3.31(10) . . . . no
O3 Ru1 P1 C18 -115.87(9) . . . . no
N1 Ru1 P1 C8 -136.03(9) . . . . no
N1 Ru1 P1 C12 97.83(10) . . . . no
N1 Ru1 P1 C18 -21.35(10) . . . . no
P1 Ru1 P2 C11 -61.91(8) . . . . no
P1 Ru1 P2 C24 65.51(8) . . . . no
P1 Ru1 P2 C30 -179.08(7) . . . . no
O1 Ru1 P2 C11 21.95(9) . . . . no
O1 Ru1 P2 C24 149.37(9) . . . . no
O1 Ru1 P2 C30 -95.22(8) . . . . no
O3 Ru1 P2 C11 -161.69(9) . . . . no
O3 Ru1 P2 C24 -34.28(9) . . . . no
O3 Ru1 P2 C30 81.13(8) . . . . no
N2 Ru1 P2 C11 113.57(9) . . . . no
N2 Ru1 P2 C24 -119.02(10) . . . . no
N2 Ru1 P2 C30 -3.61(9) . . . . no
P1 Ru1 O1 C1 161.20(17) . . . . no
P2 Ru1 O1 C1 66.20(17) . . . . no
N1 Ru1 O1 C1 -104.98(18) . . . . no
N2 Ru1 O1 C1 -26.23(18) . . . . no
P1 Ru1 O3 C3 91.70(18) . . . . no
P2 Ru1 O3 C3 -173.28(19) . . . . no
N1 Ru1 O3 C3 -2.17(19) . . . . no
N2 Ru1 O3 C3 -80.70(19) . . . . no
P1 Ru1 N1 C5 158.02(16) . . . . no
O1 Ru1 N1 C5 74.85(16) . . . . no
O3 Ru1 N1 C5 -101.75(16) . . . . no
N2 Ru1 N1 C5 -17.77(16) . . . . no
P2 Ru1 N2 C6 170.42(13) . . . . no
O1 Ru1 N2 C6 -95.58(14) . . . . no
O3 Ru1 N2 C6 83.24(14) . . . . no
N1 Ru1 N2 C6 -11.76(14) . . . . no
C18 P1 C8 C9 165.58(16) . . . . no
Ru1 P1 C18 C23 -62.3(2) . . . . no
C8 P1 C18 C23 60.9(2) . . . . no
C12 P1 C18 C23 167.85(19) . . . . no
C8 P1 C12 C17 -175.10(18) . . . . no
Ru1 P1 C18 C19 118.96(17) . . . . no
C8 P1 C18 C19 -117.82(18) . . . . no
C12 P1 C18 C19 -10.9(2) . . . . no
Ru1 P1 C12 C13 137.78(17) . . . . no
C8 P1 C12 C13 6.9(2) . . . . no
C18 P1 C12 C13 -96.3(2) . . . . no
Ru1 P1 C12 C17 -44.3(2) . . . . no
C18 P1 C12 C17 81.66(19) . . . . no
Ru1 P1 C8 C9 -71.75(16) . . . . no
C12 P1 C8 C9 62.06(18) . . . . no
Ru1 P2 C30 C31 97.71(18) . . . . no
C11 P2 C30 C31 -26.5(2) . . . . no
C24 P2 C30 C31 -132.22(19) . . . . no
Ru1 P2 C30 C35 -77.15(17) . . . . no
Ru1 P2 C11 C10 91.65(15) . . . . no
C24 P2 C11 C10 -45.28(18) . . . . no
C30 P2 C11 C10 -147.70(16) . . . . no
C11 P2 C30 C35 158.69(16) . . . . no
C24 P2 C30 C35 52.92(18) . . . . no
Ru1 P2 C24 C29 -6.0(2) . . . . no
C11 P2 C24 C29 126.59(17) . . . . no
C30 P2 C24 C29 -126.94(18) . . . . no
C11 P2 C24 C25 -53.91(19) . . . . no
Ru1 P2 C24 C25 173.50(13) . . . . no
C30 P2 C24 C25 52.56(18) . . . . no
Ru1 O1 C1 O2 -2.0(4) . . . . no
Ru1 O1 C1 C2 179.53(13) . . . . no
Ru1 O3 C3 O4 -3.7(4) . . . . no
Ru1 O3 C3 C4 -179.96(13) . . . . no
Ru1 N1 C5 C6 44.3(2) . . . . no
Ru1 N2 C6 C5 39.0(2) . . . . no
O4 C3 C4 F6 136.5(2) . . . . no
O4 C3 C4 F5 15.3(3) . . . . no
O3 C3 C4 F5 -167.98(19) . . . . no
O4 C3 C4 F4 -105.0(2) . . . . no
O3 C3 C4 F4 71.7(3) . . . . no
O3 C3 C4 F6 -46.7(3) . . . . no
N1 C5 C6 N2 -55.2(2) . . . . no
P1 C8 C9 C10 108.19(18) . . . . no
C8 C9 C10 C11 -57.3(2) . . . . no
C9 C10 C11 P2 -37.0(2) . . . . no
P1 C12 C13 C14 -179.33(19) . . . . no
P1 C12 C17 C16 -179.06(18) . . . . no
C13 C12 C17 C16 -1.0(3) . . . . no
C17 C12 C13 C14 2.7(3) . . . . no
C12 C13 C14 C15 -2.0(4) . . . . no
C13 C14 C15 C16 -0.6(4) . . . . no
C14 C15 C16 C17 2.3(4) . . . . no
C15 C16 C17 C12 -1.6(4) . . . . no
C23 C18 C19 C20 -1.4(3) . . . . no
P1 C18 C19 C20 177.35(16) . . . . no
C19 C18 C23 C22 2.0(4) . . . . no
P1 C18 C23 C22 -176.8(2) . . . . no
C18 C19 C20 C21 -0.3(3) . . . . no
C19 C20 C21 C22 1.5(3) . . . . no
C20 C21 C22 C23 -0.9(4) . . . . no
C21 C22 C23 C18 -0.9(4) . . . . no
P2 C24 C25 C26 -179.80(16) . . . . no
C25 C24 C29 C28 0.6(3) . . . . no
C29 C24 C25 C26 -0.3(3) . . . . no
P2 C24 C29 C28 -179.92(16) . . . . no
C24 C25 C26 C27 0.0(3) . . . . no
C25 C26 C27 C28 0.0(3) . . . . no
C26 C27 C28 C29 0.3(3) . . . . no
C27 C28 C29 C24 -0.6(3) . . . . no
P2 C30 C31 C32 -177.42(17) . . . . no
C35 C30 C31 C32 -2.6(3) . . . . no
P2 C30 C35 C34 176.60(18) . . . . no
C31 C30 C35 C34 1.5(3) . . . . no
C30 C31 C32 C33 1.5(3) . . . . no
C31 C32 C33 C34 0.8(4) . . . . no
C32 C33 C34 C35 -1.9(4) . . . . no
C33 C34 C35 C30 0.8(4) . . . . 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
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
N1 H1 O4 0.86(3) 2.10(3) 2.868(3) 147(3) . yes
N2 H2 O2 0.86(3) 2.15(3) 2.909(3) 147(3) . yes
C6 H6B O2 0.9900 2.4700 3.246(3) 135.00 2_667 yes
C6 H6B F2A 0.9900 2.3600 3.039(9) 125.00 2_667 yes
C22 H22 F2A 0.9500 2.3700 3.267(8) 158.00 2_657 yes
C23 H23 O1 0.9500 2.3700 3.110(3) 135.00 . yes
C23 H23 F1 0.9500 2.3700 3.251(6) 154.00 . yes
C23 H23 F3B 0.9500 2.4900 3.395(9) 160.00 . yes
C29 H29 O3 0.9500 2.4300 3.087(2) 126.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex1b
_database_code_depnum_ccdc_archive 'CCDC 1892671'
loop_
_audit_author_name
_audit_author_address
'Pauline J. Fischer'
;Technische Universit?t M?nchen
Germany
;
_audit_update_record             
;
2019-01-22 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H60 F18 O12 P4 Ru2 Tl2'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C84 H60 F18 O12 P4 Ru2 Tl2'
_chemical_formula_iupac          ?
_chemical_formula_weight         2338.10
_chemical_compound_source        'see text'

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'
Tl Tl -2.8358 9.6688 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

_cell_length_a                   10.7843(9)
_cell_length_b                   16.6625(13)
_cell_length_c                   24.1130(19)
_cell_angle_alpha                90
_cell_angle_beta                 96.281(3)
_cell_angle_gamma                90
_cell_volume                     4306.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9971
_cell_measurement_theta_min      2.4859
_cell_measurement_theta_max      25.7204
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear yellow'


_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.133
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2264
_exptl_absorpt_coefficient_mu    4.246
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6663
_exptl_absorpt_correction_T_max  0.7453


#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             P. Fischer
scanspeed                           5 s per frame
dx                                  50 mm
2140 frames measured in 11 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_monochromator  'Helios optic'


_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            139817
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             8182
# number of observed reflections (> n sig(I))
_reflns_number_gt                7387
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0232P)²+4.2704P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         8182
_refine_ls_number_parameters     606
_refine_ls_number_restraints     66
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0197
_refine_ls_wR_factor_ref         0.0469
_refine_ls_wR_factor_gt          0.0458
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.263
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.075

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
Tl1 Tl Uani 0.38795(2) 0.10181(2) 0.51800(2) 1.000 0.0229(1) d . . .
Ru1 Ru Uani 0.57189(2) 0.24071(2) 0.40407(2) 1.000 0.0108(1) d . . .
P1 P Uani 0.70596(6) 0.25569(4) 0.33871(3) 1.000 0.0127(2) d . . .
P2 P Uani 0.41477(6) 0.32188(3) 0.36733(2) 1.000 0.0112(2) d . . .
F1 F Uani 0.6824(10) 0.2682(4) 0.5874(3) 0.501(9) 0.0336(13) d UP A 3
F1A F Uani 0.6906(11) 0.2951(4) 0.5880(4) 0.499(9) 0.0387(10) d UP A 4
F2 F Uani 0.6435(8) 0.3941(4) 0.5695(2) 0.501(9) 0.0432(10) d UP A 3
F2A F Uani 0.5869(7) 0.4026(4) 0.5646(2) 0.499(9) 0.0390(10) d UP A 4
F3 F Uani 0.4858(11) 0.2963(4) 0.5872(4) 0.501(9) 0.0308(15) d UP A 3
F3A F Uani 0.5001(13) 0.3168(5) 0.5896(5) 0.499(9) 0.0359(10) d UP A 4
F4 F Uani 0.92727(17) 0.12056(13) 0.49912(9) 1.000 0.0525(7) d . . .
F5 F Uani 0.8223(2) 0.10674(13) 0.56850(8) 1.000 0.0540(7) d . . .
F6 F Uani 0.84614(17) 0.00772(10) 0.51434(9) 1.000 0.0455(6) d . . .
F7 F Uani 0.3956(4) 0.03350(19) 0.28393(13) 0.657(5) 0.0374(9) d UP B 1
F7A F Uani 0.4509(7) 0.0187(4) 0.2945(3) 0.343(5) 0.0419(10) d UP B 2
F8 F Uani 0.4975(4) -0.03121(18) 0.34975(16) 0.657(5) 0.0443(9) d UP B 1
F8A F Uani 0.4476(7) -0.0436(4) 0.3717(3) 0.343(5) 0.0450(10) d UP B 2
F9 F Uani 0.2968(4) -0.0211(2) 0.34482(18) 0.657(5) 0.0442(10) d UP B 1
F9A F Uani 0.2789(8) 0.0031(4) 0.3280(3) 0.343(5) 0.0391(11) d UP B 2
O1 O Uani 0.63104(16) 0.32956(10) 0.46593(7) 1.000 0.0176(5) d . . .
O2 O Uani 0.49843(17) 0.23834(10) 0.48841(7) 1.000 0.0176(5) d . . .
O3 O Uani 0.71436(16) 0.17368(10) 0.45289(7) 1.000 0.0166(5) d . . .
O4 O Uani 0.61269(16) 0.06682(11) 0.48401(7) 1.000 0.0220(6) d . . .
O5 O Uani 0.50763(15) 0.13725(9) 0.36140(7) 1.000 0.0142(5) d . . .
O6 O Uani 0.34706(17) 0.10677(10) 0.41050(7) 1.000 0.0196(5) d . . .
C1 C Uani 0.8204(2) 0.17358(14) 0.34518(10) 1.000 0.0150(7) d . . .
C2 C Uani 0.9483(2) 0.18801(16) 0.35121(11) 1.000 0.0201(8) d . . .
C3 C Uani 1.0321(3) 0.12450(17) 0.35823(12) 1.000 0.0263(9) d . . .
C4 C Uani 0.9902(3) 0.04655(16) 0.35925(11) 1.000 0.0250(8) d . . .
C5 C Uani 0.8632(3) 0.03131(16) 0.35272(12) 1.000 0.0257(9) d . . .
C6 C Uani 0.7789(3) 0.09429(15) 0.34589(12) 1.000 0.0217(8) d . . .
C7 C Uani 0.8054(2) 0.34485(14) 0.34869(11) 1.000 0.0170(8) d . . .
C8 C Uani 0.8355(3) 0.39457(15) 0.30568(12) 1.000 0.0240(8) d . . .
C9 C Uani 0.9144(3) 0.45962(17) 0.31706(14) 1.000 0.0330(10) d . . .
C10 C Uani 0.9640(3) 0.47608(17) 0.37118(14) 1.000 0.0340(10) d . . .
C11 C Uani 0.9355(3) 0.42734(17) 0.41408(14) 1.000 0.0300(9) d . . .
C12 C Uani 0.8566(2) 0.36183(15) 0.40304(12) 1.000 0.0222(8) d . . .
C13 C Uani 0.6508(2) 0.25581(14) 0.26393(10) 1.000 0.0156(7) d . . .
C14 C Uani 0.6650(3) 0.18953(16) 0.23029(11) 1.000 0.0259(8) d . . .
C15 C Uani 0.6147(3) 0.18909(18) 0.17492(12) 1.000 0.0366(10) d . . .
C16 C Uani 0.5504(3) 0.25548(18) 0.15202(12) 1.000 0.0328(10) d . . .
C17 C Uani 0.5360(3) 0.32189(16) 0.18501(11) 1.000 0.0240(8) d . . .
C18 C Uani 0.5854(2) 0.32211(15) 0.24022(10) 1.000 0.0186(8) d . . .
C19 C Uani 0.3003(2) 0.28697(14) 0.31108(10) 1.000 0.0140(7) d . . .
C20 C Uani 0.1815(2) 0.32158(16) 0.30279(10) 1.000 0.0184(8) d . . .
C21 C Uani 0.1010(2) 0.30197(18) 0.25616(11) 1.000 0.0248(9) d . . .
C22 C Uani 0.1360(3) 0.24656(17) 0.21806(11) 1.000 0.0261(9) d . . .
C23 C Uani 0.2519(3) 0.21066(16) 0.22644(11) 1.000 0.0223(8) d . . .
C24 C Uani 0.3342(2) 0.23070(14) 0.27272(10) 1.000 0.0163(7) d . . .
C25 C Uani 0.4577(2) 0.42142(14) 0.34283(10) 1.000 0.0136(7) d . . .
C26 C Uani 0.5652(2) 0.45777(14) 0.36853(10) 1.000 0.0157(7) d . . .
C27 C Uani 0.6062(2) 0.53044(15) 0.34891(11) 1.000 0.0203(8) d . . .
C28 C Uani 0.5407(3) 0.56754(16) 0.30393(11) 1.000 0.0243(8) d . . .
C29 C Uani 0.4322(3) 0.53295(16) 0.27874(11) 1.000 0.0241(8) d . . .
C30 C Uani 0.3904(3) 0.46050(15) 0.29783(10) 1.000 0.0192(7) d . . .
C31 C Uani 0.3170(2) 0.34538(14) 0.42294(9) 1.000 0.0145(7) d . . .
C32 C Uani 0.3313(2) 0.41666(16) 0.45309(10) 1.000 0.0194(8) d . . .
C33 C Uani 0.2650(3) 0.42920(18) 0.49887(11) 1.000 0.0265(9) d . . .
C34 C Uani 0.1853(3) 0.37096(18) 0.51483(11) 1.000 0.0272(9) d . . .
C35 C Uani 0.1695(3) 0.30007(17) 0.48472(11) 1.000 0.0242(8) d . . .
C36 C Uani 0.2353(2) 0.28722(15) 0.43929(10) 1.000 0.0181(7) d . . .
C37 C Uani 0.5707(3) 0.29580(14) 0.50086(10) 1.000 0.0185(8) d . . .
C38 C Uani 0.5912(3) 0.32244(17) 0.56171(11) 1.000 0.0321(10) d . . .
C39 C Uani 0.7045(2) 0.11063(14) 0.48022(10) 1.000 0.0180(8) d . . .
C40 C Uani 0.8267(3) 0.08637(16) 0.51515(12) 1.000 0.0265(9) d . . .
C41 C Uani 0.4185(2) 0.09535(14) 0.37488(10) 1.000 0.0154(7) d . . .
C42 C Uani 0.4007(2) 0.01770(15) 0.34011(11) 1.000 0.0207(8) d . . .
H2 H Uiso 0.97844 0.24153 0.35053 1.000 0.0240 c RU . .
H3 H Uiso 1.11920 0.13500 0.36235 1.000 0.0320 c RU . .
H4 H Uiso 1.04802 0.00348 0.36441 1.000 0.0300 c RU . .
H5 H Uiso 0.83380 -0.02242 0.35291 1.000 0.0310 c RU . .
H6 H Uiso 0.69187 0.08335 0.34166 1.000 0.0260 c RU . .
H8 H Uiso 0.80173 0.38386 0.26836 1.000 0.0290 c RU . .
H9 H Uiso 0.93448 0.49312 0.28745 1.000 0.0400 c RU . .
H10 H Uiso 1.01765 0.52090 0.37872 1.000 0.0410 c RU . .
H11 H Uiso 0.96968 0.43843 0.45128 1.000 0.0360 c RU . .
H12 H Uiso 0.83746 0.32835 0.43283 1.000 0.0270 c RU . .
H14 H Uiso 0.70959 0.14398 0.24543 1.000 0.0310 c RU . .
H15 H Uiso 0.62434 0.14311 0.15250 1.000 0.0440 c RU . .
H16 H Uiso 0.51647 0.25526 0.11396 1.000 0.0390 c RU . .
H17 H Uiso 0.49204 0.36753 0.16962 1.000 0.0290 c RU . .
H18 H Uiso 0.57487 0.36807 0.26254 1.000 0.0220 c RU . .
H20 H Uiso 0.15609 0.35865 0.32926 1.000 0.0220 c RU . .
H21 H Uiso 0.02126 0.32666 0.25024 1.000 0.0300 c RU . .
H22 H Uiso 0.08025 0.23321 0.18613 1.000 0.0310 c RU . .
H23 H Uiso 0.27543 0.17215 0.20047 1.000 0.0270 c RU . .
H24 H Uiso 0.41398 0.20596 0.27826 1.000 0.0200 c RU . .
H26 H Uiso 0.61088 0.43270 0.39974 1.000 0.0190 c RU . .
H27 H Uiso 0.67991 0.55460 0.36667 1.000 0.0240 c RU . .
H28 H Uiso 0.56981 0.61672 0.29020 1.000 0.0290 c RU . .
H29 H Uiso 0.38603 0.55910 0.24813 1.000 0.0290 c RU . .
H30 H Uiso 0.31578 0.43726 0.28027 1.000 0.0230 c RU . .
H32 H Uiso 0.38633 0.45694 0.44242 1.000 0.0230 c RU . .
H33 H Uiso 0.27491 0.47808 0.51915 1.000 0.0320 c RU . .
H34 H Uiso 0.14128 0.37938 0.54638 1.000 0.0330 c RU . .
H35 H Uiso 0.11344 0.26029 0.49526 1.000 0.0290 c RU . .
H36 H Uiso 0.22469 0.23832 0.41907 1.000 0.0220 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tl1 O2 2.7000(18) . . yes
Tl1 O4 2.7056(18) . . yes
Tl1 O6 2.5827(18) . . yes
Tl1 O4 2.8102(19) . 3_656 yes
Ru1 P1 2.2661(8) . . yes
Ru1 P2 2.2708(7) . . yes
Ru1 O1 2.1484(17) . . yes
Ru1 O2 2.2622(18) . . yes
Ru1 O3 2.1443(17) . . yes
Ru1 O5 2.0868(16) . . yes
P1 C1 1.838(2) . . yes
P1 C7 1.833(2) . . yes
P1 C13 1.836(2) . . yes
P2 C19 1.826(2) . . yes
P2 C25 1.837(2) . . yes
P2 C31 1.836(2) . . yes
F1 C38 1.426(9) . . yes
F1A C38 1.269(11) . . yes
F2 C38 1.325(8) . . yes
F2A C38 1.339(7) . . yes
F3 C38 1.419(12) . . yes
F3A C38 1.253(14) . . yes
F4 C40 1.320(4) . . yes
F5 C40 1.336(3) . . yes
F6 C40 1.328(3) . . yes
F7 C42 1.375(4) . . yes
F7A C42 1.278(8) . . yes
F8 C42 1.325(5) . . yes
F8A C42 1.340(7) . . yes
F9 C42 1.309(5) . . yes
F9A C42 1.336(9) . . yes
O1 C37 1.253(3) . . yes
O2 C37 1.250(3) . . yes
O3 C39 1.251(3) . . yes
O4 C39 1.242(3) . . yes
O5 C41 1.259(3) . . yes
O6 C41 1.230(3) . . yes
C1 C2 1.392(3) . . no
C1 C6 1.396(3) . . no
C2 C3 1.390(4) . . no
C3 C4 1.376(4) . . no
C4 C5 1.385(5) . . no
C5 C6 1.386(4) . . no
C7 C8 1.393(4) . . no
C7 C12 1.394(4) . . no
C8 C9 1.387(4) . . no
C9 C10 1.383(5) . . no
C10 C11 1.376(4) . . no
C11 C12 1.392(4) . . no
C13 C14 1.389(4) . . no
C13 C18 1.399(3) . . no
C14 C15 1.385(4) . . no
C15 C16 1.388(4) . . no
C16 C17 1.382(4) . . no
C17 C18 1.379(4) . . no
C19 C20 1.399(3) . . no
C19 C24 1.394(3) . . no
C20 C21 1.382(3) . . no
C21 C22 1.384(4) . . no
C22 C23 1.381(4) . . no
C23 C24 1.389(4) . . no
C25 C26 1.392(3) . . no
C25 C30 1.399(4) . . no
C26 C27 1.390(3) . . no
C27 C28 1.375(4) . . no
C28 C29 1.384(4) . . no
C29 C30 1.385(4) . . no
C31 C32 1.392(3) . . no
C31 C36 1.395(3) . . no
C32 C33 1.395(4) . . no
C33 C34 1.379(4) . . no
C34 C35 1.387(4) . . no
C35 C36 1.386(4) . . no
C37 C38 1.526(4) . . no
C39 C40 1.538(4) . . no
C41 C42 1.542(3) . . 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_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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Tl1 O4 70.47(5) . . . yes
O2 Tl1 O6 74.91(5) . . . yes
O2 Tl1 O4 146.95(5) . . 3_656 yes
O4 Tl1 O6 76.30(6) . . . yes
O4 Tl1 O4 77.29(5) . . 3_656 yes
O4 Tl1 O6 90.85(5) 3_656 . . yes
P1 Ru1 P2 99.71(3) . . . yes
P1 Ru1 O1 104.09(5) . . . yes
P1 Ru1 O2 160.05(5) . . . yes
P1 Ru1 O3 88.04(5) . . . yes
P1 Ru1 O5 87.18(5) . . . yes
P1 Ru1 C37 132.47(7) . . . yes
P2 Ru1 O1 90.72(5) . . . yes
P2 Ru1 O2 92.37(5) . . . yes
P2 Ru1 O3 169.62(5) . . . yes
P2 Ru1 O5 96.10(5) . . . yes
P2 Ru1 C37 93.75(7) . . . yes
O1 Ru1 O2 59.63(6) . . . yes
O1 Ru1 O3 80.64(7) . . . yes
O1 Ru1 O5 165.69(7) . . . yes
O1 Ru1 C37 29.94(8) . . . yes
O2 Ru1 O3 78.33(7) . . . yes
O2 Ru1 O5 107.38(6) . . . yes
O2 Ru1 C37 29.81(8) . . . yes
O3 Ru1 O5 91.13(6) . . . yes
O3 Ru1 C37 75.89(8) . . . yes
O5 Ru1 C37 136.52(8) . . . yes
Ru1 P1 C1 109.43(8) . . . yes
Ru1 P1 C7 114.00(9) . . . yes
Ru1 P1 C13 121.36(8) . . . yes
C1 P1 C7 102.39(10) . . . yes
C1 P1 C13 103.10(11) . . . yes
C7 P1 C13 104.49(11) . . . yes
Ru1 P2 C19 120.99(8) . . . yes
Ru1 P2 C25 117.37(8) . . . yes
Ru1 P2 C31 107.80(7) . . . yes
C19 P2 C25 102.85(11) . . . yes
C19 P2 C31 102.40(10) . . . yes
C25 P2 C31 103.14(11) . . . yes
Ru1 O1 C37 91.19(14) . . . yes
Tl1 O2 Ru1 117.41(7) . . . yes
Tl1 O2 C37 149.69(16) . . . yes
Ru1 O2 C37 86.11(15) . . . yes
Ru1 O3 C39 129.02(15) . . . yes
Tl1 O4 C39 130.06(15) . . . yes
Tl1 O4 Tl1 102.71(6) . . 3_656 yes
Tl1 O4 C39 125.95(15) 3_656 . . yes
Ru1 O5 C41 123.54(15) . . . yes
Tl1 O6 C41 130.15(16) . . . yes
P1 C1 C2 121.93(18) . . . yes
P1 C1 C6 119.51(19) . . . yes
C2 C1 C6 118.5(2) . . . no
C1 C2 C3 120.3(2) . . . no
C2 C3 C4 120.7(3) . . . no
C3 C4 C5 119.6(3) . . . no
C4 C5 C6 120.2(3) . . . no
C1 C6 C5 120.7(3) . . . no
P1 C7 C8 124.4(2) . . . yes
P1 C7 C12 116.99(19) . . . yes
C8 C7 C12 118.6(2) . . . no
C7 C8 C9 120.4(3) . . . no
C8 C9 C10 120.5(3) . . . no
C9 C10 C11 119.8(3) . . . no
C10 C11 C12 120.1(3) . . . no
C7 C12 C11 120.7(3) . . . no
P1 C13 C14 121.89(19) . . . yes
P1 C13 C18 119.80(18) . . . yes
C14 C13 C18 118.2(2) . . . no
C13 C14 C15 120.7(3) . . . no
C14 C15 C16 120.4(3) . . . no
C15 C16 C17 119.5(3) . . . no
C16 C17 C18 120.2(3) . . . no
C13 C18 C17 121.1(2) . . . no
P2 C19 C20 120.58(18) . . . yes
P2 C19 C24 120.14(17) . . . yes
C20 C19 C24 119.0(2) . . . no
C19 C20 C21 120.2(2) . . . no
C20 C21 C22 120.3(2) . . . no
C21 C22 C23 120.0(3) . . . no
C22 C23 C24 120.2(2) . . . no
C19 C24 C23 120.3(2) . . . no
P2 C25 C26 118.47(18) . . . yes
P2 C25 C30 122.84(18) . . . yes
C26 C25 C30 118.6(2) . . . no
C25 C26 C27 120.5(2) . . . no
C26 C27 C28 120.4(2) . . . no
C27 C28 C29 119.7(2) . . . no
C28 C29 C30 120.5(3) . . . no
C25 C30 C29 120.2(3) . . . no
P2 C31 C32 121.57(17) . . . yes
P2 C31 C36 119.27(17) . . . yes
C32 C31 C36 118.8(2) . . . no
C31 C32 C33 120.3(2) . . . no
C32 C33 C34 120.3(3) . . . no
C33 C34 C35 119.9(3) . . . no
C34 C35 C36 120.1(3) . . . no
C31 C36 C35 120.7(2) . . . no
Ru1 C37 O1 58.87(12) . . . yes
Ru1 C37 O2 64.09(13) . . . yes
Ru1 C37 C38 170.4(2) . . . yes
O1 C37 O2 122.6(2) . . . yes
O1 C37 C38 119.0(2) . . . yes
O2 C37 C38 118.3(2) . . . yes
F1 C38 F2 104.3(5) . . . yes
F1 C38 F3 99.5(6) . . . yes
F1 C38 C37 104.7(4) . . . yes
F2 C38 F3 124.3(5) . . . yes
F2 C38 C37 114.4(3) . . . yes
F3 C38 C37 106.8(4) . . . yes
F1A C38 F2A 111.4(5) . . . yes
F1A C38 F3A 112.0(7) . . . yes
F1A C38 C37 113.7(5) . . . yes
F2A C38 F3A 90.8(5) . . . yes
F2A C38 C37 109.8(3) . . . yes
F3A C38 C37 117.0(6) . . . yes
O3 C39 O4 130.3(2) . . . yes
O3 C39 C40 113.1(2) . . . yes
O4 C39 C40 116.6(2) . . . yes
F4 C40 F5 106.8(2) . . . yes
F4 C40 F6 106.6(2) . . . yes
F4 C40 C39 114.1(2) . . . yes
F5 C40 F6 106.7(2) . . . yes
F5 C40 C39 110.0(2) . . . yes
F6 C40 C39 112.2(2) . . . yes
O5 C41 O6 130.5(2) . . . yes
O5 C41 C42 112.21(19) . . . yes
O6 C41 C42 117.3(2) . . . yes
F7 C42 F8 103.7(3) . . . yes
F7 C42 F9 103.8(3) . . . yes
F7 C42 C41 111.4(2) . . . yes
F8 C42 F9 110.3(3) . . . yes
F8 C42 C41 111.8(2) . . . yes
F9 C42 C41 115.1(2) . . . yes
F7A C42 F8A 109.3(5) . . . yes
F7A C42 F9A 108.3(5) . . . yes
F7A C42 C41 114.7(4) . . . yes
F8A C42 F9A 106.6(5) . . . yes
F8A C42 C41 108.3(4) . . . yes
F9A C42 C41 109.4(3) . . . 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 120.00 . . . no
C10 C9 H9 120.00 . . . 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 120.00 . . . no
C21 C20 H20 120.00 . . . 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_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
O4 Tl1 O2 Ru1 50.86(8) . . . . no
O4 Tl1 O2 C37 -86.5(4) . . . . no
O6 Tl1 O2 Ru1 -29.66(8) . . . . no
O6 Tl1 O2 C37 -167.0(4) . . . . no
O4 Tl1 O2 Ru1 37.62(14) 3_656 . . . no
O4 Tl1 O2 C37 -99.7(4) 3_656 . . . no
O2 Tl1 O4 C39 19.90(19) . . . . no
O2 Tl1 O4 Tl1 -172.64(7) . . . 3_656 no
O6 Tl1 O4 C39 98.5(2) . . . . no
O6 Tl1 O4 Tl1 -94.05(6) . . . 3_656 no
O4 Tl1 O4 C39 -167.5(2) 3_656 . . . no
O4 Tl1 O4 Tl1 0.00(5) 3_656 . . 3_656 no
O2 Tl1 O6 C41 73.1(2) . . . . no
O4 Tl1 O6 C41 0.0(2) . . . . no
O4 Tl1 O6 C41 -76.7(2) 3_656 . . . no
O2 Tl1 O4 Tl1 12.79(12) . . 3_656 3_656 no
O2 Tl1 O4 C39 -155.37(17) . . 3_656 3_656 no
O4 Tl1 O4 Tl1 0.00(6) . . 3_656 3_656 no
O4 Tl1 O4 C39 -168.15(19) . . 3_656 3_656 no
O6 Tl1 O4 Tl1 75.75(6) . . 3_656 3_656 no
O6 Tl1 O4 C39 -92.41(19) . . 3_656 3_656 no
P2 Ru1 P1 C1 -162.38(8) . . . . no
P2 Ru1 P1 C7 83.67(9) . . . . no
P2 Ru1 P1 C13 -42.62(9) . . . . no
O1 Ru1 P1 C1 104.40(9) . . . . no
O1 Ru1 P1 C7 -9.55(10) . . . . no
O1 Ru1 P1 C13 -135.84(10) . . . . no
O3 Ru1 P1 C1 24.57(9) . . . . no
O3 Ru1 P1 C7 -89.39(10) . . . . no
O3 Ru1 P1 C13 144.32(10) . . . . no
O5 Ru1 P1 C1 -66.67(9) . . . . no
O5 Ru1 P1 C7 179.39(10) . . . . no
O5 Ru1 P1 C13 53.09(10) . . . . no
C37 Ru1 P1 C1 93.34(12) . . . . no
C37 Ru1 P1 C7 -20.61(12) . . . . no
C37 Ru1 P1 C13 -146.90(12) . . . . no
P1 Ru1 P2 C19 80.64(9) . . . . no
P1 Ru1 P2 C25 -46.45(9) . . . . no
P1 Ru1 P2 C31 -162.24(8) . . . . no
O1 Ru1 P2 C19 -174.94(10) . . . . no
O1 Ru1 P2 C25 57.98(10) . . . . no
O1 Ru1 P2 C31 -57.81(9) . . . . no
O2 Ru1 P2 C19 -115.30(10) . . . . no
O2 Ru1 P2 C25 117.61(10) . . . . no
O2 Ru1 P2 C31 1.82(9) . . . . no
O5 Ru1 P2 C19 -7.53(10) . . . . no
O5 Ru1 P2 C25 -134.62(10) . . . . no
O5 Ru1 P2 C31 109.59(9) . . . . no
C37 Ru1 P2 C19 -145.12(11) . . . . no
C37 Ru1 P2 C25 87.79(11) . . . . no
C37 Ru1 P2 C31 -28.00(10) . . . . no
P1 Ru1 O1 C37 -163.53(15) . . . . no
P2 Ru1 O1 C37 96.27(16) . . . . no
O2 Ru1 O1 C37 3.95(15) . . . . no
O3 Ru1 O1 C37 -77.95(16) . . . . no
P2 Ru1 O2 Tl1 106.63(7) . . . . no
P2 Ru1 O2 C37 -93.41(15) . . . . no
O1 Ru1 O2 Tl1 -163.92(11) . . . . no
O1 Ru1 O2 C37 -3.96(15) . . . . no
O3 Ru1 O2 Tl1 -78.02(8) . . . . no
O3 Ru1 O2 C37 81.93(16) . . . . no
O5 Ru1 O2 Tl1 9.48(9) . . . . no
O5 Ru1 O2 C37 169.44(15) . . . . no
C37 Ru1 O2 Tl1 -159.96(19) . . . . no
P1 Ru1 O3 C39 -138.1(2) . . . . no
O1 Ru1 O3 C39 117.3(2) . . . . no
O2 Ru1 O3 C39 56.6(2) . . . . no
O5 Ru1 O3 C39 -51.0(2) . . . . no
C37 Ru1 O3 C39 87.1(2) . . . . no
P1 Ru1 O5 C41 -176.51(17) . . . . no
P2 Ru1 O5 C41 -77.04(17) . . . . no
O2 Ru1 O5 C41 17.38(19) . . . . no
O3 Ru1 O5 C41 95.50(18) . . . . no
C37 Ru1 O5 C41 25.0(2) . . . . no
P1 Ru1 C37 O1 21.89(19) . . . . no
P1 Ru1 C37 O2 -164.97(11) . . . . no
P2 Ru1 C37 O1 -84.92(15) . . . . no
P2 Ru1 C37 O2 88.22(14) . . . . no
O1 Ru1 C37 O2 173.1(3) . . . . no
O2 Ru1 C37 O1 -173.1(3) . . . . no
O3 Ru1 C37 O1 95.76(16) . . . . no
O3 Ru1 C37 O2 -91.10(15) . . . . no
O5 Ru1 C37 O1 172.14(12) . . . . no
O5 Ru1 C37 O2 -14.7(2) . . . . no
Ru1 P1 C1 C2 -126.0(2) . . . . no
Ru1 P1 C1 C6 51.9(2) . . . . no
C7 P1 C1 C2 -4.8(2) . . . . no
C7 P1 C1 C6 173.2(2) . . . . no
C13 P1 C1 C2 103.5(2) . . . . no
C13 P1 C1 C6 -78.5(2) . . . . no
Ru1 P1 C7 C8 -139.3(2) . . . . no
Ru1 P1 C7 C12 42.7(2) . . . . no
C1 P1 C7 C8 102.6(2) . . . . no
C1 P1 C7 C12 -75.4(2) . . . . no
C13 P1 C7 C8 -4.6(2) . . . . no
C13 P1 C7 C12 177.35(18) . . . . no
Ru1 P1 C13 C14 -103.0(2) . . . . no
Ru1 P1 C13 C18 72.8(2) . . . . no
C1 P1 C13 C14 19.8(2) . . . . no
C1 P1 C13 C18 -164.39(18) . . . . no
C7 P1 C13 C14 126.5(2) . . . . no
C7 P1 C13 C18 -57.7(2) . . . . no
Ru1 P2 C19 C20 155.53(17) . . . . no
Ru1 P2 C19 C24 -30.5(2) . . . . no
C25 P2 C19 C20 -71.1(2) . . . . no
C25 P2 C19 C24 102.9(2) . . . . no
C31 P2 C19 C20 35.7(2) . . . . no
C31 P2 C19 C24 -150.28(19) . . . . no
Ru1 P2 C25 C26 -29.0(2) . . . . no
Ru1 P2 C25 C30 147.96(19) . . . . no
C19 P2 C25 C26 -164.41(19) . . . . no
C19 P2 C25 C30 12.5(2) . . . . no
C31 P2 C25 C26 89.4(2) . . . . no
C31 P2 C25 C30 -93.7(2) . . . . no
Ru1 P2 C31 C32 97.73(19) . . . . no
Ru1 P2 C31 C36 -75.64(19) . . . . no
C19 P2 C31 C32 -133.6(2) . . . . no
C19 P2 C31 C36 53.0(2) . . . . no
C25 P2 C31 C32 -27.1(2) . . . . no
C25 P2 C31 C36 159.56(18) . . . . no
Ru1 O1 C37 O2 -7.3(3) . . . . no
Ru1 O1 C37 C38 169.2(2) . . . . no
Tl1 O2 C37 Ru1 142.9(3) . . . . no
Tl1 O2 C37 O1 149.9(2) . . . . no
Tl1 O2 C37 C38 -26.6(5) . . . . no
Ru1 O2 C37 O1 7.0(3) . . . . no
Ru1 O2 C37 C38 -169.6(2) . . . . no
Ru1 O3 C39 O4 5.1(4) . . . . no
Ru1 O3 C39 C40 -173.42(16) . . . . no
Tl1 O4 C39 O3 -58.2(3) . . . . no
Tl1 O4 C39 C40 120.3(2) . . . . no
Tl1 O4 C39 O3 136.9(2) 3_656 . . . no
Tl1 O4 C39 C40 -44.6(3) 3_656 . . . no
Ru1 O5 C41 O6 5.8(4) . . . . no
Ru1 O5 C41 C42 -173.76(14) . . . . no
Tl1 O6 C41 O5 -70.6(3) . . . . no
Tl1 O6 C41 C42 108.9(2) . . . . no
P1 C1 C2 C3 177.4(2) . . . . no
C6 C1 C2 C3 -0.5(4) . . . . no
P1 C1 C6 C5 -177.7(2) . . . . no
C2 C1 C6 C5 0.3(4) . . . . no
C1 C2 C3 C4 0.1(4) . . . . no
C2 C3 C4 C5 0.6(4) . . . . no
C3 C4 C5 C6 -0.8(4) . . . . no
C4 C5 C6 C1 0.4(4) . . . . no
P1 C7 C8 C9 -178.2(2) . . . . no
C12 C7 C8 C9 -0.2(4) . . . . no
P1 C7 C12 C11 178.5(2) . . . . no
C8 C7 C12 C11 0.4(4) . . . . no
C7 C8 C9 C10 -0.1(5) . . . . no
C8 C9 C10 C11 0.4(5) . . . . no
C9 C10 C11 C12 -0.2(5) . . . . no
C10 C11 C12 C7 -0.1(4) . . . . no
P1 C13 C14 C15 175.4(2) . . . . no
C18 C13 C14 C15 -0.5(4) . . . . no
P1 C13 C18 C17 -175.9(2) . . . . no
C14 C13 C18 C17 0.1(4) . . . . no
C13 C14 C15 C16 0.8(5) . . . . no
C14 C15 C16 C17 -0.5(5) . . . . no
C15 C16 C17 C18 0.1(5) . . . . no
C16 C17 C18 C13 0.1(4) . . . . no
P2 C19 C20 C21 171.9(2) . . . . no
C24 C19 C20 C21 -2.1(4) . . . . no
P2 C19 C24 C23 -172.84(19) . . . . no
C20 C19 C24 C23 1.3(4) . . . . no
C19 C20 C21 C22 1.6(4) . . . . no
C20 C21 C22 C23 -0.1(4) . . . . no
C21 C22 C23 C24 -0.8(4) . . . . no
C22 C23 C24 C19 0.2(4) . . . . no
P2 C25 C26 C27 175.49(18) . . . . no
C30 C25 C26 C27 -1.6(4) . . . . no
P2 C25 C30 C29 -175.4(2) . . . . no
C26 C25 C30 C29 1.5(4) . . . . no
C25 C26 C27 C28 0.3(4) . . . . no
C26 C27 C28 C29 1.2(4) . . . . no
C27 C28 C29 C30 -1.2(4) . . . . no
C28 C29 C30 C25 -0.1(4) . . . . no
P2 C31 C32 C33 -173.3(2) . . . . no
C36 C31 C32 C33 0.1(4) . . . . no
P2 C31 C36 C35 173.5(2) . . . . no
C32 C31 C36 C35 0.0(4) . . . . no
C31 C32 C33 C34 0.4(4) . . . . no
C32 C33 C34 C35 -1.0(4) . . . . no
C33 C34 C35 C36 1.1(4) . . . . no
C34 C35 C36 C31 -0.6(4) . . . . no
O1 C37 C38 F1 -94.7(5) . . . . no
O1 C37 C38 F2 18.8(5) . . . . no
O1 C37 C38 F3 160.4(4) . . . . no
O2 C37 C38 F1 82.0(5) . . . . no
O2 C37 C38 F2 -164.5(5) . . . . no
O2 C37 C38 F3 -22.9(5) . . . . no
O3 C39 C40 F4 -18.4(3) . . . . no
O3 C39 C40 F5 101.6(3) . . . . no
O3 C39 C40 F6 -139.8(2) . . . . no
O4 C39 C40 F4 162.9(2) . . . . no
O4 C39 C40 F5 -77.1(3) . . . . no
O4 C39 C40 F6 41.5(3) . . . . no
O5 C41 C42 F7 -50.5(3) . . . . no
O5 C41 C42 F8 65.0(3) . . . . no
O5 C41 C42 F9 -168.2(3) . . . . no
O6 C41 C42 F7 129.9(3) . . . . no
O6 C41 C42 F8 -114.6(3) . . . . no
O6 C41 C42 F9 12.2(4) . . . . 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
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C6 H6 O5 0.9500 2.2800 3.074(4) 141.00 . yes
C9 H9 F7A 0.9500 2.4800 3.342(8) 151.00 2_655 yes
C12 H12 O1 0.9500 2.4500 3.052(3) 122.00 . yes
C22 H22 F3 0.9500 2.5400 3.460(10) 164.00 4_454 yes
C22 H22 F3A 0.9500 2.5300 3.444(12) 161.00 4_454 yes
C24 H24 O5 0.9500 2.4300 3.102(3) 127.00 . yes
C26 H26 O1 0.9500 2.3400 3.197(3) 150.00 . yes
C32 H32 F2 0.9500 2.5200 3.217(7) 131.00 3_666 yes
C32 H32 F2A 0.9500 2.3700 3.180(7) 143.00 3_666 yes
C36 H36 O6 0.9500 2.5800 3.340(3) 137.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex6
_database_code_depnum_ccdc_archive 'CCDC 1892669'
loop_
_audit_author_name
_audit_author_address
'Pauline Josephine Fischer'
;Technical University Munich
Germany
;
_audit_update_record             
;
2019-03-06 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C92 H84 F12 O8 P6 Ru2'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C92 H84 F12 O8 P6 Ru2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1933.55
_chemical_compound_source        'see text'

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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   10.8399(6)
_cell_length_b                   11.0183(6)
_cell_length_c                   21.0415(12)
_cell_angle_alpha                95.630(2)
_cell_angle_beta                 101.051(2)
_cell_angle_gamma                114.300(2)
_cell_volume                     2203.6(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9388
_cell_measurement_theta_min      2.2227
_cell_measurement_theta_max      25.6653
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear yellow'

_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.039
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             986
_exptl_absorpt_coefficient_mu    0.532
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.7101
_exptl_absorpt_correction_T_max  0.7453

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             P. Fischer
scanspeed                           30 s per frame
dx                                  42 mm
2009 frames measured in 11 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            61100
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             7762
# number of observed reflections (> n sig(I))
_reflns_number_gt                7147
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0060P)²+5.8589P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         7762
_refine_ls_number_parameters     542
_refine_ls_number_restraints     66
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0685
_refine_ls_wR_factor_gt          0.0670
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.185
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.211
_refine_diff_density_min         -1.314
_refine_diff_density_rms         0.071

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.73302(2) 0.48523(2) 0.24596(2) 1.000 0.0096(1) d . . .
P1 P Uani 0.67491(7) 0.56742(7) 0.15494(3) 1.000 0.0119(2) d . . .
P2 P Uani 0.51036(7) 0.32656(7) 0.24136(3) 1.000 0.0126(2) d . . .
P3 P Uani 0.74385(7) 0.65390(7) 0.32379(3) 1.000 0.0137(2) d . . .
F1 F Uani 1.21294(17) 0.60296(18) 0.28516(9) 1.000 0.0278(5) d . . .
F2 F Uani 1.14715(17) 0.45036(17) 0.34377(9) 1.000 0.0267(6) d . . .
F3 F Uani 1.18857(18) 0.65558(19) 0.38136(9) 1.000 0.0333(6) d . . .
F4 F Uani 0.8450(2) 0.11092(18) 0.11233(9) 1.000 0.0330(6) d . . .
F5 F Uani 0.9079(2) 0.28540(19) 0.06739(9) 1.000 0.0352(6) d . . .
F6 F Uani 0.69186(19) 0.17191(19) 0.06519(9) 1.000 0.0338(6) d . . .
O1 O Uani 0.95888(18) 0.60318(18) 0.26059(9) 1.000 0.0141(5) d . . .
O2 O Uani 0.88682(19) 0.44303(18) 0.31823(9) 1.000 0.0149(5) d . . .
O3 O Uani 0.74940(18) 0.33789(18) 0.17559(9) 1.000 0.0146(5) d . . .
O4 O Uani 0.9675(2) 0.3482(2) 0.20628(10) 1.000 0.0254(7) d . . .
C1 C Uani 0.9811(3) 0.5300(3) 0.29883(13) 1.000 0.0142(8) d . . .
C2 C Uani 1.1332(3) 0.5577(3) 0.32666(14) 1.000 0.0191(8) d . . .
C3 C Uani 0.8517(3) 0.3129(3) 0.17015(13) 1.000 0.0153(8) d . . .
C4 C Uani 0.8224(3) 0.2191(3) 0.10338(14) 1.000 0.0200(9) d . . .
C5 C Uani 0.5753(3) 0.4433(3) 0.07757(12) 1.000 0.0144(8) d . . .
C6 C Uani 0.5716(3) 0.5042(3) 0.01479(13) 1.000 0.0162(8) d . . .
C7 C Uani 0.3964(3) 0.3657(3) 0.28616(13) 1.000 0.0151(8) d . . .
C8 C Uani 0.4646(3) 0.4161(3) 0.36057(13) 1.000 0.0176(8) d . . .
C9 C Uani 0.5130(3) 0.5674(3) 0.38490(14) 1.000 0.0188(8) d . . .
C10 C Uani 0.5880(3) 0.6635(3) 0.34201(14) 1.000 0.0179(8) d . . .
C11 C Uani 0.8390(3) 0.6658(3) 0.13389(13) 1.000 0.0153(8) d . . .
C12 C Uani 0.8893(3) 0.5967(3) 0.09463(14) 1.000 0.0196(8) d . . .
C13 C Uani 1.0072(3) 0.6665(3) 0.07315(15) 1.000 0.0260(10) d . . .
C14 C Uani 1.0754(3) 0.8066(3) 0.08999(16) 1.000 0.0277(10) d . . .
C15 C Uani 1.0309(3) 0.8759(3) 0.13116(15) 1.000 0.0245(9) d . . .
C16 C Uani 0.9143(3) 0.8057(3) 0.15417(13) 1.000 0.0192(8) d . . .
C17 C Uani 0.5793(3) 0.6714(3) 0.14906(13) 1.000 0.0143(8) d . . .
C18 C Uani 0.4565(3) 0.6242(3) 0.17015(13) 1.000 0.0176(8) d . . .
C19 C Uani 0.3705(3) 0.6896(3) 0.16384(15) 1.000 0.0231(9) d . . .
C20 C Uani 0.4080(3) 0.8045(3) 0.13619(16) 1.000 0.0284(10) d . . .
C21 C Uani 0.5266(3) 0.8494(3) 0.11288(15) 1.000 0.0254(9) d . . .
C22 C Uani 0.6119(3) 0.7834(3) 0.11874(14) 1.000 0.0192(8) d . . .
C23 C Uani 0.5036(3) 0.1769(3) 0.27575(13) 1.000 0.0157(8) d . . .
C24 C Uani 0.3758(3) 0.0596(3) 0.26063(14) 1.000 0.0201(8) d . . .
C25 C Uani 0.3626(3) -0.0508(3) 0.28981(16) 1.000 0.0246(9) d . . .
C26 C Uani 0.4763(3) -0.0458(3) 0.33526(17) 1.000 0.0295(10) d . . .
C27 C Uani 0.6034(3) 0.0689(3) 0.35045(16) 1.000 0.0273(10) d . . .
C28 C Uani 0.6179(3) 0.1801(3) 0.32053(14) 1.000 0.0196(8) d . . .
C29 C Uani 0.3895(3) 0.2405(3) 0.15971(13) 1.000 0.0148(8) d . . .
C30 C Uani 0.2712(3) 0.2604(3) 0.13538(13) 1.000 0.0167(8) d . . .
C31 C Uani 0.1905(3) 0.2011(3) 0.07089(14) 1.000 0.0217(8) d . . .
C32 C Uani 0.2256(3) 0.1203(3) 0.03023(14) 1.000 0.0221(9) d . . .
C33 C Uani 0.3402(3) 0.0971(3) 0.05444(14) 1.000 0.0205(8) d . . .
C34 C Uani 0.4217(3) 0.1564(3) 0.11864(13) 1.000 0.0160(8) d . . .
C35 C Uani 0.8390(3) 0.8251(3) 0.30819(13) 1.000 0.0160(8) d . . .
C36 C Uani 0.9847(3) 0.8851(3) 0.32100(13) 1.000 0.0187(8) d . . .
C37 C Uani 1.0575(3) 1.0151(3) 0.31074(14) 1.000 0.0223(9) d . . .
C38 C Uani 0.9867(3) 1.0872(3) 0.28605(14) 1.000 0.0226(9) d . . .
C39 C Uani 0.8419(3) 1.0286(3) 0.27238(14) 1.000 0.0225(9) d . . .
C40 C Uani 0.7683(3) 0.8987(3) 0.28382(13) 1.000 0.0180(8) d . . .
C41 C Uani 0.8385(3) 0.6716(3) 0.40961(14) 1.000 0.0236(5) d U . .
C42 C Uani 0.8325(3) 0.5591(3) 0.43568(14) 1.000 0.0218(5) d U . .
C43 C Uani 0.8892(3) 0.5715(3) 0.50239(14) 1.000 0.0263(5) d U . .
C44 C Uani 0.9551(4) 0.6963(3) 0.54383(16) 1.000 0.0401(5) d U . .
C45 C Uani 0.9583(4) 0.8084(4) 0.51878(17) 1.000 0.0455(5) d U . .
C46 C Uani 0.9010(4) 0.7964(3) 0.45223(16) 1.000 0.0411(5) d U . .
H5AB H Uiso 0.47791 0.39127 0.08042 1.000 0.0170 c RU . .
H6AB H Uiso 0.59708 0.45496 -0.01838 1.000 0.0190 c RU . .
H7AB H Uiso 0.30712 0.28310 0.27902 1.000 0.0180 c RU . .
H8AB H Uiso 0.54629 0.39604 0.37166 1.000 0.0210 c RU . .
H9AB H Uiso 0.43010 0.58131 0.38912 1.000 0.0220 c RU . .
H5A H Uiso 0.61619 0.37832 0.07314 1.000 0.0170 c RU . .
H6A H Uiso 0.64212 0.60052 0.02575 1.000 0.0190 c RU . .
H7A H Uiso 0.37458 0.43621 0.26797 1.000 0.0180 c RU . .
H8A H Uiso 0.39664 0.36437 0.38470 1.000 0.0210 c RU . .
H9A H Uiso 0.57674 0.59431 0.42967 1.000 0.0220 c RU . .
H10A H Uiso 0.61636 0.75784 0.36424 1.000 0.0210 c RU . .
H10B H Uiso 0.51960 0.64551 0.29948 1.000 0.0210 c RU . .
H12 H Uiso 0.84188 0.50038 0.08253 1.000 0.0240 c RU . .
H13 H Uiso 1.04122 0.61838 0.04693 1.000 0.0310 c RU . .
H14 H Uiso 1.15313 0.85529 0.07317 1.000 0.0330 c RU . .
H15 H Uiso 1.08004 0.97202 0.14386 1.000 0.0290 c RU . .
H16 H Uiso 0.88610 0.85364 0.18382 1.000 0.0230 c RU . .
H18 H Uiso 0.43103 0.54561 0.18926 1.000 0.0210 c RU . .
H19 H Uiso 0.28698 0.65588 0.17834 1.000 0.0280 c RU . .
H20 H Uiso 0.35212 0.85226 0.13327 1.000 0.0340 c RU . .
H21 H Uiso 0.55017 0.92644 0.09259 1.000 0.0310 c RU . .
H22 H Uiso 0.69271 0.81471 0.10202 1.000 0.0230 c RU . .
H24 H Uiso 0.29714 0.05593 0.22988 1.000 0.0240 c RU . .
H25 H Uiso 0.27566 -0.12995 0.27869 1.000 0.0300 c RU . .
H26 H Uiso 0.46716 -0.12087 0.35593 1.000 0.0350 c RU . .
H27 H Uiso 0.68137 0.07213 0.38151 1.000 0.0330 c RU . .
H28 H Uiso 0.70590 0.25783 0.33077 1.000 0.0240 c RU . .
H30 H Uiso 0.24570 0.31461 0.16309 1.000 0.0200 c RU . .
H31 H Uiso 0.11102 0.21614 0.05460 1.000 0.0260 c RU . .
H32 H Uiso 0.17114 0.08116 -0.01403 1.000 0.0260 c RU . .
H33 H Uiso 0.36322 0.04017 0.02697 1.000 0.0250 c RU . .
H34 H Uiso 0.50011 0.13965 0.13480 1.000 0.0190 c RU . .
H36 H Uiso 1.03456 0.83617 0.33698 1.000 0.0220 c RU . .
H37 H Uiso 1.15688 1.05517 0.32070 1.000 0.0270 c RU . .
H38 H Uiso 1.03693 1.17591 0.27857 1.000 0.0270 c RU . .
H39 H Uiso 0.79255 1.07717 0.25515 1.000 0.0270 c RU . .
H40 H Uiso 0.66911 0.85994 0.27495 1.000 0.0220 c RU . .
H42 H Uiso 0.78887 0.47211 0.40746 1.000 0.0260 c RU . .
H43 H Uiso 0.88237 0.49294 0.51943 1.000 0.0320 c RU . .
H44 H Uiso 0.99774 0.70548 0.58902 1.000 0.0480 c RU . .
H45 H Uiso 1.00033 0.89483 0.54741 1.000 0.0550 c RU . .
H46 H Uiso 0.90474 0.87473 0.43578 1.000 0.0490 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.2874(8) . . yes
Ru1 P2 2.3012(8) . . yes
Ru1 P3 2.3020(8) . . yes
Ru1 O1 2.189(2) . . yes
Ru1 O2 2.261(2) . . yes
Ru1 O3 2.174(2) . . yes
P1 C5 1.833(3) . . yes
P1 C11 1.829(3) . . yes
P1 C17 1.833(3) . . yes
P2 C7 1.846(3) . . yes
P2 C23 1.845(3) . . yes
P2 C29 1.834(3) . . yes
P3 C10 1.844(4) . . yes
P3 C35 1.838(3) . . yes
P3 C41 1.846(3) . . yes
F1 C2 1.334(4) . . yes
F2 C2 1.327(4) . . yes
F3 C2 1.344(3) . . yes
F4 C4 1.335(4) . . yes
F5 C4 1.337(4) . . yes
F6 C4 1.340(4) . . yes
O1 C1 1.252(4) . . yes
O2 C1 1.249(4) . . yes
O3 C3 1.270(4) . . yes
O4 C3 1.216(4) . . yes
C1 C2 1.528(5) . . no
C3 C4 1.555(4) . . no
C5 C6 1.540(4) . . no
C6 C6 1.518(5) . 2_665 no
C7 C8 1.534(4) . . no
C8 C9 1.525(4) . . no
C9 C10 1.535(4) . . no
C11 C12 1.397(5) . . no
C11 C16 1.388(4) . . no
C12 C13 1.382(5) . . no
C13 C14 1.381(4) . . no
C14 C15 1.378(5) . . no
C15 C16 1.391(5) . . no
C17 C18 1.393(5) . . no
C17 C22 1.392(4) . . no
C18 C19 1.389(5) . . no
C19 C20 1.385(4) . . no
C20 C21 1.380(5) . . no
C21 C22 1.388(5) . . no
C23 C24 1.403(5) . . no
C23 C28 1.391(5) . . no
C24 C25 1.384(4) . . no
C25 C26 1.385(5) . . no
C26 C27 1.384(5) . . no
C27 C28 1.398(4) . . no
C29 C30 1.399(5) . . no
C29 C34 1.397(4) . . no
C30 C31 1.391(4) . . no
C31 C32 1.387(5) . . no
C32 C33 1.383(5) . . no
C33 C34 1.388(4) . . no
C35 C36 1.395(5) . . no
C35 C40 1.397(5) . . no
C36 C37 1.385(4) . . no
C37 C38 1.386(5) . . no
C38 C39 1.386(5) . . no
C39 C40 1.394(4) . . no
C41 C42 1.387(4) . . no
C41 C46 1.383(4) . . no
C42 C43 1.389(4) . . no
C43 C44 1.371(4) . . no
C44 C45 1.380(5) . . no
C45 C46 1.388(5) . . no
C5 H5AB 0.9900 . . no
C5 H5A 0.9900 . . no
C6 H6AB 0.9900 . . no
C6 H6A 0.9900 . . no
C7 H7AB 0.9900 . . no
C7 H7A 0.9900 . . no
C8 H8AB 0.9900 . . no
C8 H8A 0.9900 . . no
C9 H9AB 0.9900 . . no
C9 H9A 0.9900 . . no
C10 H10A 0.9900 . . no
C10 H10B 0.9900 . . no
C12 H12 0.9500 . . no
C13 H13 0.9500 . . no
C14 H14 0.9500 . . no
C15 H15 0.9500 . . no
C16 H16 0.9500 . . no
C18 H18 0.9500 . . no
C19 H19 0.9500 . . no
C20 H20 0.9500 . . no
C21 H21 0.9500 . . no
C22 H22 0.9500 . . no
C24 H24 0.9500 . . no
C25 H25 0.9500 . . no
C26 H26 0.9500 . . no
C27 H27 0.9500 . . no
C28 H28 0.9500 . . no
C30 H30 0.9500 . . no
C31 H31 0.9500 . . no
C32 H32 0.9500 . . no
C33 H33 0.9500 . . no
C34 H34 0.9500 . . no
C36 H36 0.9500 . . no
C37 H37 0.9500 . . no
C38 H38 0.9500 . . no
C39 H39 0.9500 . . no
C40 H40 0.9500 . . no
C42 H42 0.9500 . . no
C43 H43 0.9500 . . no
C44 H44 0.9500 . . no
C45 H45 0.9500 . . no
C46 H46 0.9500 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 P2 97.08(3) . . . yes
P1 Ru1 P3 97.04(3) . . . yes
P1 Ru1 O1 94.33(5) . . . yes
P1 Ru1 O2 151.66(6) . . . yes
P1 Ru1 O3 84.46(5) . . . yes
P1 Ru1 C1 122.92(7) . . . yes
P2 Ru1 P3 97.62(3) . . . yes
P2 Ru1 O1 166.88(5) . . . yes
P2 Ru1 O2 108.25(5) . . . yes
P2 Ru1 O3 88.66(6) . . . yes
P2 Ru1 C1 137.43(7) . . . yes
P3 Ru1 O1 87.37(5) . . . yes
P3 Ru1 O2 92.10(5) . . . yes
P3 Ru1 O3 173.30(6) . . . yes
P3 Ru1 C1 91.75(7) . . . yes
O1 Ru1 O2 59.25(7) . . . yes
O1 Ru1 O3 86.00(7) . . . yes
O1 Ru1 C1 29.76(8) . . . yes
O2 Ru1 O3 83.66(7) . . . yes
O2 Ru1 C1 29.62(8) . . . yes
O3 Ru1 C1 81.99(9) . . . yes
Ru1 P1 C5 116.98(10) . . . yes
Ru1 P1 C11 106.24(10) . . . yes
Ru1 P1 C17 125.62(9) . . . yes
C5 P1 C11 100.70(14) . . . yes
C5 P1 C17 98.62(14) . . . yes
C11 P1 C17 105.68(15) . . . yes
Ru1 P2 C7 122.07(10) . . . yes
Ru1 P2 C23 114.21(11) . . . yes
Ru1 P2 C29 117.97(11) . . . yes
C7 P2 C23 97.72(14) . . . yes
C7 P2 C29 101.41(15) . . . yes
C23 P2 C29 99.43(13) . . . yes
Ru1 P3 C10 123.58(10) . . . yes
Ru1 P3 C35 112.94(10) . . . yes
Ru1 P3 C41 116.90(11) . . . yes
C10 P3 C35 101.09(15) . . . yes
C10 P3 C41 97.53(14) . . . yes
C35 P3 C41 101.32(13) . . . yes
Ru1 O1 C1 90.06(19) . . . yes
Ru1 O2 C1 86.89(18) . . . yes
Ru1 O3 C3 131.66(18) . . . yes
Ru1 C1 O1 60.18(17) . . . yes
Ru1 C1 O2 63.49(17) . . . yes
Ru1 C1 C2 176.5(2) . . . yes
O1 C1 O2 123.3(3) . . . yes
O1 C1 C2 117.4(3) . . . yes
O2 C1 C2 119.2(3) . . . yes
F1 C2 F2 107.7(3) . . . yes
F1 C2 F3 106.5(2) . . . yes
F1 C2 C1 113.0(2) . . . yes
F2 C2 F3 107.1(2) . . . yes
F2 C2 C1 113.5(3) . . . yes
F3 C2 C1 108.7(3) . . . yes
O3 C3 O4 133.0(3) . . . yes
O3 C3 C4 113.0(3) . . . yes
O4 C3 C4 114.0(3) . . . yes
F4 C4 F5 106.5(3) . . . yes
F4 C4 F6 106.8(2) . . . yes
F4 C4 C3 111.8(2) . . . yes
F5 C4 F6 106.3(2) . . . yes
F5 C4 C3 110.6(2) . . . yes
F6 C4 C3 114.5(3) . . . yes
P1 C5 C6 115.1(2) . . . yes
C5 C6 C6 112.1(3) . . 2_665 no
P2 C7 C8 112.3(2) . . . yes
C7 C8 C9 114.6(2) . . . no
C8 C9 C10 116.6(3) . . . no
P3 C10 C9 117.1(2) . . . yes
P1 C11 C12 118.2(2) . . . yes
P1 C11 C16 123.1(3) . . . yes
C12 C11 C16 118.7(3) . . . no
C11 C12 C13 120.9(3) . . . no
C12 C13 C14 119.7(3) . . . no
C13 C14 C15 120.1(3) . . . no
C14 C15 C16 120.3(3) . . . no
C11 C16 C15 120.1(3) . . . no
P1 C17 C18 116.4(2) . . . yes
P1 C17 C22 124.8(3) . . . yes
C18 C17 C22 118.4(3) . . . no
C17 C18 C19 121.4(3) . . . no
C18 C19 C20 119.2(3) . . . no
C19 C20 C21 119.9(3) . . . no
C20 C21 C22 120.8(3) . . . no
C17 C22 C21 120.1(3) . . . no
P2 C23 C24 118.9(2) . . . yes
P2 C23 C28 122.2(2) . . . yes
C24 C23 C28 118.7(3) . . . no
C23 C24 C25 121.0(3) . . . no
C24 C25 C26 119.9(3) . . . no
C25 C26 C27 119.8(3) . . . no
C26 C27 C28 120.6(3) . . . no
C23 C28 C27 120.0(3) . . . no
P2 C29 C30 123.3(2) . . . yes
P2 C29 C34 118.0(3) . . . yes
C30 C29 C34 118.6(3) . . . no
C29 C30 C31 120.4(3) . . . no
C30 C31 C32 120.3(3) . . . no
C31 C32 C33 119.7(3) . . . no
C32 C33 C34 120.4(3) . . . no
C29 C34 C33 120.6(3) . . . no
P3 C35 C36 120.4(2) . . . yes
P3 C35 C40 121.3(3) . . . yes
C36 C35 C40 118.3(3) . . . no
C35 C36 C37 120.8(3) . . . no
C36 C37 C38 120.6(3) . . . no
C37 C38 C39 119.4(3) . . . no
C38 C39 C40 120.3(3) . . . no
C35 C40 C39 120.6(3) . . . no
P3 C41 C42 121.4(2) . . . yes
P3 C41 C46 120.0(2) . . . yes
C42 C41 C46 118.0(3) . . . no
C41 C42 C43 121.1(3) . . . no
C42 C43 C44 120.5(3) . . . no
C43 C44 C45 118.9(3) . . . no
C44 C45 C46 120.8(3) . . . no
C41 C46 C45 120.7(3) . . . no
P1 C5 H5AB 109.00 . . . no
P1 C5 H5A 108.00 . . . no
C6 C5 H5AB 109.00 . . . no
C6 C5 H5A 109.00 . . . no
H5AB C5 H5A 107.00 . . . no
C5 C6 H6AB 109.00 . . . no
C5 C6 H6A 109.00 . . . no
H6AB C6 H6A 108.00 . . . no
C6 C6 H6AB 109.00 2_665 . . no
C6 C6 H6A 109.00 2_665 . . no
P2 C7 H7AB 109.00 . . . no
P2 C7 H7A 109.00 . . . no
C8 C7 H7AB 109.00 . . . no
C8 C7 H7A 109.00 . . . no
H7AB C7 H7A 108.00 . . . no
C7 C8 H8AB 109.00 . . . no
C7 C8 H8A 109.00 . . . no
C9 C8 H8AB 109.00 . . . no
C9 C8 H8A 109.00 . . . no
H8AB C8 H8A 108.00 . . . no
C8 C9 H9AB 108.00 . . . no
C8 C9 H9A 108.00 . . . no
C10 C9 H9AB 108.00 . . . no
C10 C9 H9A 108.00 . . . no
H9AB C9 H9A 107.00 . . . no
P3 C10 H10A 108.00 . . . no
P3 C10 H10B 108.00 . . . no
C9 C10 H10A 108.00 . . . no
C9 C10 H10B 108.00 . . . no
H10A C10 H10B 107.00 . . . no
C11 C12 H12 120.00 . . . no
C13 C12 H12 120.00 . . . no
C12 C13 H13 120.00 . . . no
C14 C13 H13 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
C11 C16 H16 120.00 . . . no
C15 C16 H16 120.00 . . . no
C17 C18 H18 119.00 . . . no
C19 C18 H18 119.00 . . . no
C18 C19 H19 120.00 . . . no
C20 C19 H19 120.00 . . . no
C19 C20 H20 120.00 . . . no
C21 C20 H20 120.00 . . . no
C20 C21 H21 120.00 . . . no
C22 C21 H21 120.00 . . . no
C17 C22 H22 120.00 . . . no
C21 C22 H22 120.00 . . . no
C23 C24 H24 119.00 . . . no
C25 C24 H24 120.00 . . . no
C24 C25 H25 120.00 . . . no
C26 C25 H25 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
C23 C28 H28 120.00 . . . no
C27 C28 H28 120.00 . . . no
C29 C30 H30 120.00 . . . no
C31 C30 H30 120.00 . . . no
C30 C31 H31 120.00 . . . no
C32 C31 H31 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
C29 C34 H34 120.00 . . . no
C33 C34 H34 120.00 . . . no
C35 C36 H36 120.00 . . . no
C37 C36 H36 120.00 . . . no
C36 C37 H37 120.00 . . . no
C38 C37 H37 120.00 . . . no
C37 C38 H38 120.00 . . . no
C39 C38 H38 120.00 . . . no
C38 C39 H39 120.00 . . . no
C40 C39 H39 120.00 . . . no
C35 C40 H40 120.00 . . . no
C39 C40 H40 120.00 . . . no
C41 C42 H42 119.00 . . . no
C43 C42 H42 119.00 . . . no
C42 C43 H43 120.00 . . . no
C44 C43 H43 120.00 . . . no
C43 C44 H44 121.00 . . . no
C45 C44 H44 121.00 . . . no
C44 C45 H45 120.00 . . . no
C46 C45 H45 120.00 . . . no
C41 C46 H46 120.00 . . . no
C45 C46 H46 120.00 . . . no

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
P2 Ru1 P1 C5 -54.06(13) . . . . no
P2 Ru1 P1 C11 -165.48(10) . . . . no
P2 Ru1 P1 C17 70.80(13) . . . . no
P3 Ru1 P1 C5 -152.68(13) . . . . no
P3 Ru1 P1 C11 95.90(10) . . . . no
P3 Ru1 P1 C17 -27.82(13) . . . . no
O1 Ru1 P1 C5 119.44(14) . . . . no
O1 Ru1 P1 C11 8.02(11) . . . . no
O1 Ru1 P1 C17 -115.70(14) . . . . no
O2 Ru1 P1 C5 99.47(17) . . . . no
O2 Ru1 P1 C11 -11.95(15) . . . . no
O2 Ru1 P1 C17 -135.68(16) . . . . no
O3 Ru1 P1 C5 33.90(14) . . . . no
O3 Ru1 P1 C11 -77.53(12) . . . . no
O3 Ru1 P1 C17 158.75(14) . . . . no
C1 Ru1 P1 C5 110.63(15) . . . . no
C1 Ru1 P1 C11 -0.80(13) . . . . no
C1 Ru1 P1 C17 -124.52(15) . . . . no
P1 Ru1 P2 C7 -92.11(11) . . . . no
P1 Ru1 P2 C23 150.79(10) . . . . no
P1 Ru1 P2 C29 34.55(13) . . . . no
P3 Ru1 P2 C7 6.00(11) . . . . no
P3 Ru1 P2 C23 -111.10(10) . . . . no
P3 Ru1 P2 C29 132.66(12) . . . . no
O2 Ru1 P2 C7 100.77(12) . . . . no
O2 Ru1 P2 C23 -16.34(11) . . . . no
O2 Ru1 P2 C29 -132.58(13) . . . . no
O3 Ru1 P2 C7 -176.36(12) . . . . no
O3 Ru1 P2 C23 66.54(11) . . . . no
O3 Ru1 P2 C29 -49.71(13) . . . . no
C1 Ru1 P2 C7 107.02(15) . . . . no
C1 Ru1 P2 C23 -10.08(15) . . . . no
C1 Ru1 P2 C29 -126.32(16) . . . . no
P1 Ru1 P3 C10 77.07(12) . . . . no
P1 Ru1 P3 C35 -45.05(12) . . . . no
P1 Ru1 P3 C41 -162.04(12) . . . . no
P2 Ru1 P3 C10 -21.08(12) . . . . no
P2 Ru1 P3 C35 -143.21(12) . . . . no
P2 Ru1 P3 C41 99.81(12) . . . . no
O1 Ru1 P3 C10 171.11(13) . . . . no
O1 Ru1 P3 C35 48.98(13) . . . . no
O1 Ru1 P3 C41 -68.01(13) . . . . no
O2 Ru1 P3 C10 -129.81(13) . . . . no
O2 Ru1 P3 C35 108.06(13) . . . . no
O2 Ru1 P3 C41 -8.93(13) . . . . no
C1 Ru1 P3 C10 -159.45(13) . . . . no
C1 Ru1 P3 C35 78.43(14) . . . . no
C1 Ru1 P3 C41 -38.56(14) . . . . no
P1 Ru1 O1 C1 -164.98(16) . . . . no
P3 Ru1 O1 C1 98.16(16) . . . . no
O2 Ru1 O1 C1 4.15(16) . . . . no
O3 Ru1 O1 C1 -80.85(17) . . . . no
P1 Ru1 O2 C1 19.2(2) . . . . no
P2 Ru1 O2 C1 171.42(15) . . . . no
P3 Ru1 O2 C1 -89.85(16) . . . . no
O1 Ru1 O2 C1 -4.16(16) . . . . no
O3 Ru1 O2 C1 84.95(17) . . . . no
P1 Ru1 O3 C3 119.0(2) . . . . no
P2 Ru1 O3 C3 -143.7(2) . . . . no
O1 Ru1 O3 C3 24.3(2) . . . . no
O2 Ru1 O3 C3 -35.2(2) . . . . no
C1 Ru1 O3 C3 -5.4(2) . . . . no
P1 Ru1 C1 O1 17.93(19) . . . . no
P1 Ru1 C1 O2 -169.29(13) . . . . no
P2 Ru1 C1 O1 175.14(11) . . . . no
P2 Ru1 C1 O2 -12.1(2) . . . . no
P3 Ru1 C1 O1 -81.61(15) . . . . no
P3 Ru1 C1 O2 91.17(15) . . . . no
O1 Ru1 C1 O2 172.8(3) . . . . no
O2 Ru1 C1 O1 -172.8(3) . . . . no
O3 Ru1 C1 O1 95.98(16) . . . . no
O3 Ru1 C1 O2 -91.24(16) . . . . no
Ru1 P1 C5 C6 -164.7(2) . . . . no
C11 P1 C5 C6 -50.2(3) . . . . no
C17 P1 C5 C6 57.7(3) . . . . no
Ru1 P1 C11 C12 84.8(2) . . . . no
Ru1 P1 C11 C16 -96.2(3) . . . . no
C5 P1 C11 C12 -37.6(3) . . . . no
C5 P1 C11 C16 141.4(3) . . . . no
C17 P1 C11 C12 -139.8(2) . . . . no
C17 P1 C11 C16 39.2(3) . . . . no
Ru1 P1 C17 C18 -49.1(3) . . . . no
Ru1 P1 C17 C22 138.4(2) . . . . no
C5 P1 C17 C18 83.2(2) . . . . no
C5 P1 C17 C22 -89.3(3) . . . . no
C11 P1 C17 C18 -173.1(2) . . . . no
C11 P1 C17 C22 14.4(3) . . . . no
Ru1 P2 C7 C8 -56.7(2) . . . . no
C23 P2 C7 C8 68.3(2) . . . . no
C29 P2 C7 C8 169.6(2) . . . . no
Ru1 P2 C23 C24 -163.7(2) . . . . no
Ru1 P2 C23 C28 21.8(3) . . . . no
C7 P2 C23 C24 65.8(3) . . . . no
C7 P2 C23 C28 -108.7(3) . . . . no
C29 P2 C23 C24 -37.2(3) . . . . no
C29 P2 C23 C28 148.3(3) . . . . no
Ru1 P2 C29 C30 -111.8(3) . . . . no
Ru1 P2 C29 C34 64.8(3) . . . . no
C7 P2 C29 C30 24.3(3) . . . . no
C7 P2 C29 C34 -159.1(2) . . . . no
C23 P2 C29 C30 124.2(3) . . . . no
C23 P2 C29 C34 -59.2(3) . . . . no
Ru1 P3 C10 C9 77.6(2) . . . . no
C35 P3 C10 C9 -155.0(2) . . . . no
C41 P3 C10 C9 -51.9(2) . . . . no
Ru1 P3 C35 C36 -74.7(2) . . . . no
Ru1 P3 C35 C40 105.8(2) . . . . no
C10 P3 C35 C36 151.3(2) . . . . no
C10 P3 C35 C40 -28.2(3) . . . . no
C41 P3 C35 C36 51.2(3) . . . . no
C41 P3 C35 C40 -128.3(2) . . . . no
Ru1 P3 C41 C42 -36.6(3) . . . . no
Ru1 P3 C41 C46 152.5(3) . . . . no
C10 P3 C41 C42 97.2(3) . . . . no
C10 P3 C41 C46 -73.6(3) . . . . no
C35 P3 C41 C42 -159.8(3) . . . . no
C35 P3 C41 C46 29.4(3) . . . . no
Ru1 O1 C1 O2 -7.7(3) . . . . no
Ru1 O1 C1 C2 177.1(2) . . . . no
Ru1 O2 C1 O1 7.5(3) . . . . no
Ru1 O2 C1 C2 -177.4(2) . . . . no
Ru1 O3 C3 O4 11.6(5) . . . . no
Ru1 O3 C3 C4 -167.75(17) . . . . no
O1 C1 C2 F1 -31.8(4) . . . . no
O1 C1 C2 F2 -154.8(3) . . . . no
O1 C1 C2 F3 86.2(3) . . . . no
O2 C1 C2 F1 152.8(3) . . . . no
O2 C1 C2 F2 29.9(4) . . . . no
O2 C1 C2 F3 -89.2(3) . . . . no
O3 C3 C4 F4 -126.5(3) . . . . no
O3 C3 C4 F5 115.1(3) . . . . no
O3 C3 C4 F6 -4.9(4) . . . . no
O4 C3 C4 F4 54.0(4) . . . . no
O4 C3 C4 F5 -64.4(3) . . . . no
O4 C3 C4 F6 175.5(3) . . . . no
P1 C5 C6 C6 -108.6(3) . . . 2_665 no
C5 C6 C6 C5 180.0(2) . . 2_665 2_665 no
P2 C7 C8 C9 107.6(3) . . . . no
C7 C8 C9 C10 -43.0(4) . . . . no
C8 C9 C10 P3 -55.9(3) . . . . no
P1 C11 C12 C13 175.3(2) . . . . no
C16 C11 C12 C13 -3.6(5) . . . . no
P1 C11 C16 C15 -173.7(2) . . . . no
C12 C11 C16 C15 5.2(4) . . . . no
C11 C12 C13 C14 -0.8(5) . . . . no
C12 C13 C14 C15 3.8(5) . . . . no
C13 C14 C15 C16 -2.2(5) . . . . no
C14 C15 C16 C11 -2.3(5) . . . . no
P1 C17 C18 C19 -175.6(2) . . . . no
C22 C17 C18 C19 -2.6(4) . . . . no
P1 C17 C22 C21 175.4(2) . . . . no
C18 C17 C22 C21 3.1(4) . . . . no
C17 C18 C19 C20 -0.2(4) . . . . no
C18 C19 C20 C21 2.6(5) . . . . no
C19 C20 C21 C22 -2.2(5) . . . . no
C20 C21 C22 C17 -0.7(5) . . . . no
P2 C23 C24 C25 -174.3(3) . . . . no
C28 C23 C24 C25 0.4(5) . . . . no
P2 C23 C28 C27 173.3(2) . . . . no
C24 C23 C28 C27 -1.2(5) . . . . no
C23 C24 C25 C26 0.7(5) . . . . no
C24 C25 C26 C27 -1.1(5) . . . . no
C25 C26 C27 C28 0.3(5) . . . . no
C26 C27 C28 C23 0.9(5) . . . . no
P2 C29 C30 C31 174.4(2) . . . . no
C34 C29 C30 C31 -2.1(5) . . . . no
P2 C29 C34 C33 -174.9(2) . . . . no
C30 C29 C34 C33 1.8(5) . . . . no
C29 C30 C31 C32 0.7(5) . . . . no
C30 C31 C32 C33 1.0(5) . . . . no
C31 C32 C33 C34 -1.3(5) . . . . no
C32 C33 C34 C29 -0.1(5) . . . . no
P3 C35 C36 C37 -178.6(2) . . . . no
C40 C35 C36 C37 0.9(4) . . . . no
P3 C35 C40 C39 179.8(2) . . . . no
C36 C35 C40 C39 0.3(4) . . . . no
C35 C36 C37 C38 -1.5(4) . . . . no
C36 C37 C38 C39 0.8(4) . . . . no
C37 C38 C39 C40 0.5(4) . . . . no
C38 C39 C40 C35 -1.0(4) . . . . no
P3 C41 C42 C43 -171.9(3) . . . . no
C46 C41 C42 C43 -0.9(5) . . . . no
P3 C41 C46 C45 172.4(3) . . . . no
C42 C41 C46 C45 1.3(6) . . . . no
C41 C42 C43 C44 -1.3(6) . . . . no
C42 C43 C44 C45 3.0(6) . . . . no
C43 C44 C45 C46 -2.6(7) . . . . no
C44 C45 C46 C41 0.5(7) . . . . 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
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C5 H5A O3 0.9900 2.5400 3.154(4) 120.00 . yes
C28 H28 O2 0.9500 2.2600 3.166(4) 160.00 . yes
C34 H34 O3 0.9500 2.5900 3.179(4) 121.00 . yes
C42 H42 O2 0.9500 2.3800 2.941(4) 117.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

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 0.500 0.000 0.500 192 76 ' '
_platon_squeeze_details          
;
The unit cell contains 2 disordered molecules of dichloro methane which were
treated as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON.
;

#===END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex2
_database_code_depnum_ccdc_archive 'CCDC 1892670'
loop_
_audit_author_name
_audit_author_address
'Pauline J. Fischer'
;Technische Universit?t M?nchen
Germany
;
_audit_update_record             
;
2019-01-22 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H62 Cl F9 O7 P4 Ru2, C H2 Cl2'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C79 H64 Cl3 F9 O7 P4 Ru2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1728.61
_chemical_compound_source        'see text'

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'
Cl Cl 0.1484 0.1585 ' 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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

_cell_length_a                   13.819(3)
_cell_length_b                   39.501(10)
_cell_length_c                   14.479(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.849(14)
_cell_angle_gamma                90
_cell_volume                     7762(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9754
_cell_measurement_theta_min      2.7359
_cell_measurement_theta_max      25.6715

_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            orange

_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.054
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             3496
_exptl_absorpt_coefficient_mu    0.649
_exptl_crystal_density_meas_temp ?


_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6924
_exptl_absorpt_correction_T_max  0.7453

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             P. Fischer
scanspeed                           10 s per frame
dx                                  80 mm
2886 frames measured in 7 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph monochromator'


_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Apex II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            77986
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         25.45
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             14180
# number of observed reflections (> n sig(I))
_reflns_number_gt                11518
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0276P)²+6.4943P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    mixed

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         14180
_refine_ls_number_parameters     1057
_refine_ls_number_restraints     259
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0730
_refine_ls_wR_factor_gt          0.0683
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.070

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.20508(2) 0.36082(2) 0.45677(2) 1.000 0.0116(1) d . . .
Ru2 Ru Uani 0.30549(2) 0.38658(2) 0.26146(2) 1.000 0.0117(1) d . . .
Cl1 Cl Uani 0.35352(4) 0.38918(2) 0.42606(4) 1.000 0.0151(2) d . . .
P1 P Uani 0.05579(5) 0.33492(2) 0.46114(5) 1.000 0.0142(2) d . . .
P2 P Uani 0.24374(5) 0.37693(2) 0.61070(5) 1.000 0.0147(2) d . . .
P3 P Uani 0.39389(5) 0.43433(2) 0.24517(5) 1.000 0.0159(2) d . . .
P4 P Uani 0.41594(5) 0.34825(2) 0.22222(5) 1.000 0.0145(2) d . . .
Cl82 Cl Uani 0.55896(7) 0.28856(3) 0.74979(7) 1.000 0.0545(3) d . . .
Cl83 Cl Uani 0.72772(9) 0.32743(3) 0.84619(8) 1.000 0.0648(4) d . . .
F1 F Uani 0.4325(5) 0.25592(17) 0.4359(5) 0.516(13) 0.0278(8) d DUP A 1
F1A F Uani 0.3274(10) 0.2330(3) 0.4741(9) 0.174(3) 0.0284(9) d DUP A 2
F1B F Uani 0.4120(8) 0.2487(3) 0.4244(7) 0.309(14) 0.0289(8) d DUP A 3
F2 F Uani 0.3151(5) 0.23617(16) 0.5023(6) 0.516(13) 0.0275(8) d DUP A 1
F2A F Uani 0.3682(9) 0.2653(2) 0.5937(7) 0.174(3) 0.0278(9) d DUP A 2
F2B F Uani 0.3208(7) 0.2410(3) 0.5277(8) 0.309(14) 0.0286(8) d DUP A 3
F3 F Uani 0.4214(6) 0.27306(14) 0.5736(5) 0.516(13) 0.0289(8) d DUP A 1
F3A F Uani 0.4517(8) 0.2650(3) 0.4799(9) 0.174(3) 0.0287(9) d DUP A 2
F3B F Uani 0.4418(7) 0.2766(2) 0.5536(8) 0.309(14) 0.0278(9) d DUP A 3
F4 F Uani 0.04897(18) 0.46823(5) 0.38392(14) 1.000 0.0601(8) d . . .
F5 F Uani 0.05155(12) 0.46658(4) 0.23847(12) 1.000 0.0314(5) d . . .
F6 F Uani -0.04387(13) 0.43361(5) 0.29554(17) 1.000 0.0569(8) d . . .
F7 F Uani 0.0851(2) 0.42281(8) -0.0094(2) 0.843(4) 0.0765(12) d DUP B 4
F7A F Uani 0.1396(16) 0.3992(6) -0.0473(15) 0.157(4) 0.070(3) d DUP B 5
F8 F Uani 0.0019(3) 0.37642(13) -0.0264(3) 0.843(4) 0.0865(16) d DUP B 4
F8A F Uani -0.0020(18) 0.3907(7) -0.011(2) 0.157(4) 0.069(3) d DUP B 5
F9 F Uani 0.1474(3) 0.37918(11) -0.0582(2) 0.843(4) 0.0743(13) d DUP B 4
F9A F Uani 0.0877(14) 0.3507(5) -0.0392(10) 0.157(4) 0.086(3) d DUP B 5
O1 O Uani 0.20093(15) 0.34826(5) 0.30424(14) 1.000 0.0150(6) d . . .
O2 O Uani 0.18474(13) 0.41931(4) 0.27591(12) 1.000 0.0161(5) d . . .
O3 O Uani 0.12171(13) 0.40326(4) 0.40413(12) 1.000 0.0156(6) d . . .
O4 O Uani 0.29445(13) 0.31821(4) 0.49748(12) 1.000 0.0165(6) d . . .
O5 O Uani 0.25107(14) 0.28706(4) 0.36581(13) 1.000 0.0224(6) d . . .
O6 O Uani 0.22888(13) 0.38629(4) 0.12172(12) 1.000 0.0184(6) d . . .
O7 O Uani 0.08238(13) 0.36728(5) 0.15184(13) 1.000 0.0243(6) d . . .
C1 C Uani -0.02801(19) 0.35532(7) 0.52969(18) 1.000 0.0174(8) d . . .
C2 C Uani -0.0303(2) 0.39050(7) 0.53424(19) 1.000 0.0211(8) d . . .
C3 C Uani -0.0882(2) 0.40667(8) 0.5893(2) 1.000 0.0275(9) d . . .
C4 C Uani -0.1449(2) 0.38804(8) 0.6402(2) 1.000 0.0342(11) d . . .
C5 C Uani -0.1439(2) 0.35324(8) 0.6354(2) 1.000 0.0330(11) d . . .
C6 C Uani -0.0858(2) 0.33676(7) 0.5806(2) 1.000 0.0238(9) d . . .
C7 C Uani 0.05154(19) 0.29030(6) 0.49597(18) 1.000 0.0167(8) d . . .
C8 C Uani 0.1279(2) 0.27690(7) 0.56202(19) 1.000 0.0192(8) d . . .
C9 C Uani 0.1254(2) 0.24326(7) 0.5895(2) 1.000 0.0227(9) d . . .
C10 C Uani 0.0466(2) 0.22297(7) 0.5515(2) 1.000 0.0268(9) d . . .
C11 C Uani -0.0312(2) 0.23622(7) 0.4880(2) 1.000 0.0261(9) d . . .
C12 C Uani -0.0289(2) 0.26959(7) 0.45962(19) 1.000 0.0220(9) d . . .
C13 C Uani -0.01918(19) 0.33380(6) 0.34252(18) 1.000 0.0163(8) d . . .
C14 C Uani -0.0924(2) 0.35727(7) 0.3119(2) 1.000 0.0226(9) d . . .
C15 C Uani -0.1463(2) 0.35602(8) 0.2206(2) 1.000 0.0298(10) d . . .
C16 C Uani -0.1277(2) 0.33106(8) 0.1601(2) 1.000 0.0315(10) d . . .
C17 C Uani -0.0549(2) 0.30748(8) 0.1896(2) 1.000 0.0288(10) d . . .
C18 C Uani 0.0001(2) 0.30878(7) 0.27977(19) 1.000 0.0218(9) d . . .
C19 C Uani 0.2265(2) 0.34415(6) 0.69625(18) 1.000 0.0183(8) d . . .
C20 C Uani 0.3001(2) 0.32012(7) 0.7261(2) 1.000 0.0248(9) d . . .
C21 C Uani 0.2830(3) 0.29340(8) 0.7829(2) 1.000 0.0343(10) d . . .
C22 C Uani 0.1941(3) 0.29033(8) 0.8115(2) 1.000 0.0388(11) d . . .
C23 C Uani 0.1207(3) 0.31399(8) 0.7837(2) 1.000 0.0352(11) d . . .
C24 C Uani 0.1365(2) 0.34075(7) 0.72547(19) 1.000 0.0246(9) d . . .
C25 C Uani 0.3756(2) 0.38884(7) 0.64454(18) 1.000 0.0193(8) d . . .
C26 C Uani 0.4035(2) 0.42043(8) 0.6827(2) 1.000 0.0371(11) d . . .
C27 C Uani 0.5018(3) 0.43008(10) 0.7005(3) 1.000 0.0556(14) d . . .
C28 C Uani 0.5745(2) 0.40866(9) 0.6822(3) 1.000 0.0471(13) d . . .
C29 C Uani 0.5489(2) 0.37713(8) 0.6460(2) 1.000 0.0314(10) d . . .
C30 C Uani 0.4507(2) 0.36744(7) 0.62625(19) 1.000 0.0218(9) d . . .
C31 C Uani 0.18727(19) 0.41473(7) 0.65018(19) 1.000 0.0181(8) d . . .
C32 C Uani 0.1699(2) 0.41864(7) 0.7411(2) 1.000 0.0240(9) d . . .
C33 C Uani 0.1360(2) 0.44899(7) 0.7700(2) 1.000 0.0290(10) d . . .
C34 C Uani 0.1198(2) 0.47610(8) 0.7095(2) 1.000 0.0323(10) d . . .
C35 C Uani 0.1381(2) 0.47290(8) 0.6196(2) 1.000 0.0331(10) d . . .
C36 C Uani 0.1716(2) 0.44258(7) 0.5901(2) 1.000 0.0257(9) d . . .
C37 C Uani 0.37986(19) 0.45538(7) 0.1305(2) 1.000 0.0204(8) d . . .
C38 C Uani 0.3567(2) 0.43646(7) 0.04897(19) 1.000 0.0222(9) d . . .
C39 C Uani 0.3466(2) 0.45193(8) -0.0384(2) 1.000 0.0336(11) d . . .
C40 C Uani 0.3598(2) 0.48632(9) -0.0448(3) 1.000 0.0414(11) d . . .
C41 C Uani 0.3839(3) 0.50551(8) 0.0352(3) 1.000 0.0413(11) d . . .
C42 C Uani 0.3942(2) 0.49012(7) 0.1220(2) 1.000 0.0316(10) d . . .
C43 C Uani 0.5291(2) 0.43369(6) 0.28610(19) 1.000 0.0185(8) d . . .
C44 C Uani 0.5933(2) 0.45215(8) 0.2422(2) 1.000 0.0300(10) d . . .
C45 C Uani 0.6944(2) 0.45078(8) 0.2738(2) 1.000 0.0354(11) d . . .
C46 C Uani 0.7334(2) 0.43096(8) 0.3501(2) 1.000 0.0299(10) d . . .
C47 C Uani 0.6703(2) 0.41262(7) 0.3948(2) 1.000 0.0251(9) d . . .
C48 C Uani 0.5690(2) 0.41389(7) 0.36341(19) 1.000 0.0195(8) d . . .
C49 C Uani 0.3549(2) 0.46791(6) 0.3182(2) 1.000 0.0207(9) d . . .
C50 C Uani 0.2736(2) 0.48801(7) 0.2822(2) 1.000 0.0282(10) d . . .
C51 C Uani 0.2394(2) 0.51234(8) 0.3374(3) 1.000 0.0375(11) d . . .
C52 C Uani 0.2847(2) 0.51622(8) 0.4293(3) 1.000 0.0428(14) d . . .
C53 C Uani 0.3640(2) 0.49612(8) 0.4673(2) 1.000 0.0373(11) d . . .
C54 C Uani 0.3999(2) 0.47196(7) 0.4116(2) 1.000 0.0270(10) d . . .
C55 C Uani 0.52874(19) 0.33465(6) 0.30258(19) 1.000 0.0170(8) d . . .
C56 C Uani 0.5225(2) 0.32970(7) 0.3967(2) 1.000 0.0212(9) d . . .
C57 C Uani 0.6004(2) 0.31541(7) 0.4584(2) 1.000 0.0261(9) d . . .
C58 C Uani 0.6855(2) 0.30569(7) 0.4279(2) 1.000 0.0270(9) d . . .
C59 C Uani 0.6931(2) 0.31053(7) 0.3351(2) 1.000 0.0240(9) d . . .
C60 C Uani 0.61512(19) 0.32491(6) 0.2731(2) 1.000 0.0192(8) d . . .
C61 C Uani 0.4601(2) 0.35907(6) 0.11405(19) 1.000 0.0178(8) d . . .
C62 C Uani 0.4050(2) 0.35051(7) 0.02629(19) 1.000 0.0238(9) d . . .
C63 C Uani 0.4360(3) 0.36052(8) -0.0554(2) 1.000 0.0348(10) d . . .
C64 C Uani 0.5217(3) 0.37875(8) -0.0511(2) 1.000 0.0399(12) d . . .
C65 C Uani 0.5769(2) 0.38777(8) 0.0347(2) 1.000 0.0349(11) d . . .
C66 C Uani 0.5460(2) 0.37831(7) 0.1168(2) 1.000 0.0236(9) d . . .
C67 C Uani 0.35842(19) 0.30617(6) 0.19361(19) 1.000 0.0178(8) d . . .
C68 C Uani 0.2622(2) 0.30374(7) 0.1421(2) 1.000 0.0227(9) d . . .
C69 C Uani 0.2175(2) 0.27259(7) 0.1207(2) 1.000 0.0291(10) d . . .
C70 C Uani 0.2674(2) 0.24321(7) 0.1513(2) 1.000 0.0281(10) d . . .
C71 C Uani 0.3624(2) 0.24506(7) 0.2021(2) 1.000 0.0266(10) d . . .
C72 C Uani 0.4078(2) 0.27613(7) 0.2232(2) 1.000 0.0215(9) d . . .
C73 C Uani 0.29681(19) 0.29277(6) 0.44596(19) 1.000 0.0183(8) d . . .
C74 C Uani 0.3675(9) 0.2644(3) 0.4912(8) 0.516(13) 0.0214(16) d DUP A 1
C74A C Uani 0.3617(16) 0.2643(6) 0.4994(14) 0.174(3) 0.0214(16) d DUP A 2
C74B C Uani 0.3692(13) 0.2651(5) 0.4882(12) 0.309(14) 0.0279(8) d DUP A 3
C75 C Uani 0.12709(19) 0.42043(6) 0.33212(19) 1.000 0.0166(8) d . . .
C76 C Uani 0.0452(2) 0.44732(7) 0.3113(2) 1.000 0.0247(9) d . . .
C77 C Uani 0.1371(2) 0.37959(7) 0.10293(19) 1.000 0.0206(9) d . . .
C78 C Uani 0.0913(4) 0.38945(14) 0.0009(4) 0.843(4) 0.0475(16) d DUP B 4
C78A C Uani 0.091(2) 0.3803(6) 0.004(2) 0.157(4) 0.048(3) d DUP B 5
C79 C Uani 0.6616(3) 0.28947(9) 0.8428(2) 1.000 0.0443(12) d . . .
H1 H Uiso 0.152(3) 0.3534(9) 0.259(3) 1.000 0.060(13) d . . .
H2 H Uiso 0.00810 0.40350 0.49940 1.000 0.0250 c RU . .
H3 H Uiso -0.08900 0.43070 0.59210 1.000 0.0330 c RU . .
H4 H Uiso -0.18410 0.39920 0.67820 1.000 0.0410 c RU . .
H5 H Uiso -0.18320 0.34040 0.66980 1.000 0.0400 c RU . .
H6 H Uiso -0.08560 0.31270 0.57790 1.000 0.0290 c RU . .
H7 H Uiso 0.217(2) 0.3304(8) 0.315(2) 1.000 0.020(9) d . . .
H8 H Uiso 0.18210 0.29080 0.58850 1.000 0.0230 c RU . .
H9 H Uiso 0.17800 0.23420 0.63450 1.000 0.0270 c RU . .
H10 H Uiso 0.04590 0.19980 0.56910 1.000 0.0320 c RU . .
H11 H Uiso -0.08640 0.22240 0.46380 1.000 0.0310 c RU . .
H12 H Uiso -0.08220 0.27850 0.41520 1.000 0.0260 c RU . .
H14 H Uiso -0.10610 0.37440 0.35360 1.000 0.0270 c RU . .
H15 H Uiso -0.19590 0.37240 0.20000 1.000 0.0360 c RU . .
H16 H Uiso -0.16510 0.33010 0.09790 1.000 0.0380 c RU . .
H17 H Uiso -0.04240 0.29020 0.14770 1.000 0.0340 c RU . .
H18 H Uiso 0.05090 0.29270 0.29920 1.000 0.0260 c RU . .
H20 H Uiso 0.36210 0.32210 0.70720 1.000 0.0300 c RU . .
H21 H Uiso 0.33320 0.27710 0.80220 1.000 0.0410 c RU . .
H22 H Uiso 0.18300 0.27190 0.85050 1.000 0.0460 c RU . .
H23 H Uiso 0.05950 0.31200 0.80410 1.000 0.0420 c RU . .
H24 H Uiso 0.08560 0.35680 0.70560 1.000 0.0300 c RU . .
H26 H Uiso 0.35480 0.43560 0.69660 1.000 0.0450 c RU . .
H27 H Uiso 0.51930 0.45190 0.72590 1.000 0.0670 c RU . .
H28 H Uiso 0.64160 0.41560 0.69460 1.000 0.0560 c RU . .
H29 H Uiso 0.59840 0.36190 0.63440 1.000 0.0380 c RU . .
H30 H Uiso 0.43390 0.34570 0.59970 1.000 0.0260 c RU . .
H32 H Uiso 0.18160 0.40020 0.78380 1.000 0.0290 c RU . .
H33 H Uiso 0.12370 0.45110 0.83210 1.000 0.0350 c RU . .
H34 H Uiso 0.09620 0.49690 0.72950 1.000 0.0390 c RU . .
H35 H Uiso 0.12770 0.49160 0.57780 1.000 0.0400 c RU . .
H36 H Uiso 0.18400 0.44070 0.52800 1.000 0.0310 c RU . .
H38 H Uiso 0.34770 0.41270 0.05280 1.000 0.0270 c RU . .
H39 H Uiso 0.33050 0.43870 -0.09400 1.000 0.0400 c RU . .
H40 H Uiso 0.35220 0.49680 -0.10480 1.000 0.0500 c RU . .
H41 H Uiso 0.39350 0.52920 0.03090 1.000 0.0490 c RU . .
H42 H Uiso 0.41140 0.50350 0.17730 1.000 0.0380 c RU . .
H44 H Uiso 0.56740 0.46590 0.18960 1.000 0.0360 c RU . .
H45 H Uiso 0.73690 0.46360 0.24280 1.000 0.0430 c RU . .
H46 H Uiso 0.80260 0.42990 0.37170 1.000 0.0360 c RU . .
H47 H Uiso 0.69660 0.39900 0.44770 1.000 0.0300 c RU . .
H48 H Uiso 0.52670 0.40120 0.39490 1.000 0.0230 c RU . .
H50 H Uiso 0.24110 0.48500 0.21880 1.000 0.0340 c RU . .
H51 H Uiso 0.18480 0.52620 0.31150 1.000 0.0450 c RU . .
H52 H Uiso 0.26150 0.53290 0.46710 1.000 0.0510 c RU . .
H53 H Uiso 0.39420 0.49870 0.53150 1.000 0.0440 c RU . .
H54 H Uiso 0.45500 0.45840 0.43770 1.000 0.0320 c RU . .
H56 H Uiso 0.46450 0.33620 0.41850 1.000 0.0250 c RU . .
H57 H Uiso 0.59550 0.31220 0.52240 1.000 0.0310 c RU . .
H58 H Uiso 0.73840 0.29570 0.47070 1.000 0.0320 c RU . .
H59 H Uiso 0.75140 0.30400 0.31380 1.000 0.0290 c RU . .
H60 H Uiso 0.62070 0.32820 0.20930 1.000 0.0230 c RU . .
H62 H Uiso 0.34600 0.33780 0.02240 1.000 0.0290 c RU . .
H63 H Uiso 0.39770 0.35470 -0.11490 1.000 0.0420 c RU . .
H64 H Uiso 0.54280 0.38510 -0.10740 1.000 0.0480 c RU . .
H65 H Uiso 0.63590 0.40040 0.03770 1.000 0.0420 c RU . .
H66 H Uiso 0.58360 0.38500 0.17580 1.000 0.0280 c RU . .
H68 H Uiso 0.22690 0.32380 0.12150 1.000 0.0270 c RU . .
H69 H Uiso 0.15240 0.27150 0.08500 1.000 0.0350 c RU . .
H70 H Uiso 0.23660 0.22180 0.13750 1.000 0.0340 c RU . .
H71 H Uiso 0.39700 0.22480 0.22280 1.000 0.0320 c RU . .
H72 H Uiso 0.47320 0.27700 0.25820 1.000 0.0260 c RU . .
H79A H Uiso 0.63890 0.28650 0.90310 1.000 0.0530 c RU . .
H79B H Uiso 0.70580 0.27030 0.83550 1.000 0.0530 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4503(10) . . yes
Ru1 P1 2.3143(11) . . yes
Ru1 P2 2.2824(10) . . yes
Ru1 O1 2.254(2) . . yes
Ru1 O3 2.0948(19) . . yes
Ru1 O4 2.1051(19) . . yes
Ru2 Cl1 2.3528(9) . . yes
Ru2 P3 2.2834(12) . . yes
Ru2 P4 2.2959(11) . . yes
Ru2 O1 2.258(2) . . yes
Ru2 O2 2.1520(19) . . yes
Ru2 O6 2.0996(18) . . yes
P1 C1 1.846(3) . . yes
P1 C7 1.837(3) . . yes
P1 C13 1.832(3) . . yes
P2 C19 1.838(3) . . yes
P2 C25 1.856(3) . . yes
P2 C31 1.826(3) . . yes
P3 C37 1.834(3) . . yes
P3 C43 1.851(3) . . yes
P3 C49 1.839(3) . . yes
P4 C55 1.841(3) . . yes
P4 C61 1.835(3) . . yes
P4 C67 1.855(3) . . yes
Cl82 C79 1.763(4) . . yes
Cl83 C79 1.752(4) . . yes
F1 C74 1.353(14) . . yes
F1A C74A 1.35(3) . . yes
F1B C74B 1.35(2) . . yes
F2 C74 1.356(14) . . yes
F2A C74A 1.35(2) . . yes
F2B C74B 1.35(2) . . yes
F3 C74 1.327(14) . . yes
F3A C74A 1.33(3) . . yes
F3B C74B 1.32(2) . . yes
F4 C76 1.330(3) . . yes
F5 C76 1.317(3) . . yes
F6 C76 1.325(3) . . yes
F7 C78 1.327(6) . . yes
F7A C78A 1.32(4) . . yes
F8 C78 1.328(7) . . yes
F8A C78A 1.33(4) . . yes
F9 C78 1.322(7) . . yes
F9A C78A 1.32(3) . . yes
O2 C75 1.242(3) . . yes
O3 C75 1.258(3) . . yes
O4 C73 1.256(3) . . yes
O5 C73 1.233(3) . . yes
O6 C77 1.274(3) . . yes
O7 C77 1.229(3) . . yes
O1 H7 0.75(3) . . no
O1 H1 0.87(4) . . no
C1 C6 1.393(4) . . no
C1 C2 1.392(4) . . no
C2 C3 1.387(4) . . no
C3 C4 1.384(4) . . no
C4 C5 1.377(4) . . no
C5 C6 1.392(4) . . no
C7 C8 1.389(4) . . no
C7 C12 1.401(4) . . no
C8 C9 1.389(4) . . no
C9 C10 1.380(4) . . no
C10 C11 1.380(4) . . no
C11 C12 1.383(4) . . no
C13 C14 1.382(4) . . no
C13 C18 1.402(4) . . no
C14 C15 1.391(4) . . no
C15 C16 1.375(4) . . no
C16 C17 1.379(4) . . no
C17 C18 1.383(4) . . no
C19 C24 1.394(4) . . no
C19 C20 1.399(4) . . no
C20 C21 1.385(4) . . no
C21 C22 1.374(6) . . no
C22 C23 1.382(5) . . no
C23 C24 1.395(4) . . no
C25 C26 1.390(4) . . no
C25 C30 1.402(4) . . no
C26 C27 1.388(5) . . no
C27 C28 1.377(5) . . no
C28 C29 1.372(5) . . no
C29 C30 1.387(4) . . no
C31 C32 1.391(4) . . no
C31 C36 1.394(4) . . no
C32 C33 1.380(4) . . no
C33 C34 1.375(4) . . no
C34 C35 1.378(4) . . no
C35 C36 1.380(4) . . no
C37 C42 1.395(4) . . no
C37 C38 1.383(4) . . no
C38 C39 1.388(4) . . no
C39 C40 1.376(5) . . no
C40 C41 1.372(6) . . no
C41 C42 1.379(5) . . no
C43 C48 1.392(4) . . no
C43 C44 1.391(4) . . no
C44 C45 1.387(4) . . no
C45 C46 1.378(4) . . no
C46 C47 1.384(4) . . no
C47 C48 1.389(4) . . no
C49 C54 1.387(4) . . no
C49 C50 1.394(4) . . no
C50 C51 1.389(5) . . no
C51 C52 1.368(6) . . no
C52 C53 1.381(4) . . no
C53 C54 1.399(4) . . no
C55 C56 1.395(4) . . no
C55 C60 1.395(4) . . no
C56 C57 1.383(4) . . no
C57 C58 1.386(4) . . no
C58 C59 1.381(4) . . no
C59 C60 1.388(4) . . no
C61 C62 1.395(4) . . no
C61 C66 1.404(4) . . no
C62 C63 1.389(4) . . no
C63 C64 1.377(6) . . no
C64 C65 1.377(4) . . no
C65 C66 1.388(4) . . no
C67 C72 1.395(4) . . no
C67 C68 1.400(4) . . no
C68 C69 1.386(4) . . no
C69 C70 1.380(4) . . no
C70 C71 1.381(4) . . no
C71 C72 1.386(4) . . no
C73 C74 1.549(12) . . no
C73 C74B 1.529(19) . . no
C73 C74A 1.55(2) . . no
C75 C76 1.540(4) . . no
C77 C78 1.544(6) . . no
C77 C78A 1.45(3) . . 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
C38 H38 0.9500 . . no
C39 H39 0.9500 . . no
C40 H40 0.9500 . . no
C41 H41 0.9500 . . no
C42 H42 0.9500 . . no
C44 H44 0.9500 . . no
C45 H45 0.9500 . . no
C46 H46 0.9500 . . no
C47 H47 0.9500 . . no
C48 H48 0.9500 . . no
C50 H50 0.9500 . . no
C51 H51 0.9500 . . no
C52 H52 0.9500 . . no
C53 H53 0.9500 . . no
C54 H54 0.9500 . . no
C56 H56 0.9500 . . no
C57 H57 0.9500 . . no
C58 H58 0.9500 . . no
C59 H59 0.9500 . . no
C60 H60 0.9500 . . no
C62 H62 0.9500 . . no
C63 H63 0.9500 . . no
C64 H64 0.9500 . . no
C65 H65 0.9500 . . no
C66 H66 0.9500 . . no
C68 H68 0.9500 . . no
C69 H69 0.9500 . . no
C70 H70 0.9500 . . no
C71 H71 0.9500 . . no
C72 H72 0.9500 . . no
C79 H79A 0.9900 . . no
C79 H79B 0.9900 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ru1 P1 171.16(3) . . . yes
Cl1 Ru1 P2 89.98(3) . . . yes
Cl1 Ru1 O1 77.91(6) . . . yes
Cl1 Ru1 O3 89.43(6) . . . yes
Cl1 Ru1 O4 87.09(5) . . . yes
P1 Ru1 P2 98.20(3) . . . yes
P1 Ru1 O1 94.08(6) . . . yes
P1 Ru1 O3 86.08(5) . . . yes
P1 Ru1 O4 96.77(6) . . . yes
P2 Ru1 O1 167.52(6) . . . yes
P2 Ru1 O3 98.27(6) . . . yes
P2 Ru1 O4 86.12(5) . . . yes
O1 Ru1 O3 84.77(7) . . . yes
O1 Ru1 O4 90.22(7) . . . yes
O3 Ru1 O4 174.40(7) . . . yes
Cl1 Ru2 P3 90.81(3) . . . yes
Cl1 Ru2 P4 101.86(3) . . . yes
Cl1 Ru2 O1 79.89(6) . . . yes
Cl1 Ru2 O2 87.21(5) . . . yes
Cl1 Ru2 O6 166.25(6) . . . yes
P3 Ru2 P4 97.22(3) . . . yes
P3 Ru2 O1 164.66(6) . . . yes
P3 Ru2 O2 87.33(6) . . . yes
P3 Ru2 O6 95.02(5) . . . yes
P4 Ru2 O1 96.62(6) . . . yes
P4 Ru2 O2 169.74(5) . . . yes
P4 Ru2 O6 89.77(5) . . . yes
O1 Ru2 O2 80.11(7) . . . yes
O1 Ru2 O6 91.61(7) . . . yes
O2 Ru2 O6 80.64(7) . . . yes
Ru1 Cl1 Ru2 94.46(3) . . . yes
Ru1 P1 C1 118.32(9) . . . yes
Ru1 P1 C7 120.42(9) . . . yes
Ru1 P1 C13 109.56(9) . . . yes
C1 P1 C7 102.44(12) . . . yes
C1 P1 C13 102.32(12) . . . yes
C7 P1 C13 101.10(12) . . . yes
Ru1 P2 C19 115.18(9) . . . yes
Ru1 P2 C25 111.48(9) . . . yes
Ru1 P2 C31 119.90(9) . . . yes
C19 P2 C25 104.24(12) . . . yes
C19 P2 C31 104.35(12) . . . yes
C25 P2 C31 99.57(13) . . . yes
Ru2 P3 C37 120.03(9) . . . yes
Ru2 P3 C43 118.89(9) . . . yes
Ru2 P3 C49 108.42(9) . . . yes
C37 P3 C43 102.96(12) . . . yes
C37 P3 C49 101.60(13) . . . yes
C43 P3 C49 102.30(12) . . . yes
Ru2 P4 C55 124.00(9) . . . yes
Ru2 P4 C61 113.64(9) . . . yes
Ru2 P4 C67 111.67(9) . . . yes
C55 P4 C61 103.26(13) . . . yes
C55 P4 C67 98.97(12) . . . yes
C61 P4 C67 102.44(12) . . . yes
Ru1 O1 Ru2 102.81(8) . . . yes
Ru2 O2 C75 133.61(16) . . . yes
Ru1 O3 C75 128.24(17) . . . yes
Ru1 O4 C73 123.58(17) . . . yes
Ru2 O6 C77 120.54(16) . . . yes
Ru2 O1 H1 95(3) . . . no
Ru2 O1 H7 121(2) . . . no
H1 O1 H7 122(3) . . . no
Ru1 O1 H7 93(2) . . . no
Ru1 O1 H1 124(3) . . . no
P1 C1 C2 118.9(2) . . . yes
C2 C1 C6 118.7(2) . . . no
P1 C1 C6 122.3(2) . . . yes
C1 C2 C3 120.5(3) . . . no
C2 C3 C4 120.5(3) . . . no
C3 C4 C5 119.5(3) . . . no
C4 C5 C6 120.5(3) . . . no
C1 C6 C5 120.3(3) . . . no
C8 C7 C12 118.9(2) . . . no
P1 C7 C12 121.4(2) . . . yes
P1 C7 C8 119.7(2) . . . yes
C7 C8 C9 120.3(3) . . . no
C8 C9 C10 120.1(3) . . . no
C9 C10 C11 120.2(3) . . . no
C10 C11 C12 120.1(3) . . . no
C7 C12 C11 120.4(3) . . . no
C14 C13 C18 118.8(2) . . . no
P1 C13 C14 122.4(2) . . . yes
P1 C13 C18 118.8(2) . . . yes
C13 C14 C15 120.7(3) . . . no
C14 C15 C16 120.0(3) . . . no
C15 C16 C17 120.0(3) . . . no
C16 C17 C18 120.5(3) . . . no
C13 C18 C17 120.0(3) . . . no
P2 C19 C20 120.5(2) . . . yes
C20 C19 C24 118.6(2) . . . no
P2 C19 C24 120.6(2) . . . yes
C19 C20 C21 120.3(3) . . . no
C20 C21 C22 120.6(3) . . . no
C21 C22 C23 120.1(3) . . . no
C22 C23 C24 119.9(3) . . . no
C19 C24 C23 120.5(3) . . . no
P2 C25 C26 121.2(2) . . . yes
P2 C25 C30 121.5(2) . . . yes
C26 C25 C30 117.2(3) . . . no
C25 C26 C27 120.6(3) . . . no
C26 C27 C28 121.3(3) . . . no
C27 C28 C29 119.1(3) . . . no
C28 C29 C30 120.1(3) . . . no
C25 C30 C29 121.7(3) . . . no
P2 C31 C32 123.2(2) . . . yes
C32 C31 C36 118.0(3) . . . no
P2 C31 C36 118.4(2) . . . yes
C31 C32 C33 120.8(3) . . . no
C32 C33 C34 120.5(3) . . . no
C33 C34 C35 119.6(3) . . . no
C34 C35 C36 120.3(3) . . . no
C31 C36 C35 120.9(3) . . . no
P3 C37 C38 119.7(2) . . . yes
C38 C37 C42 118.0(3) . . . no
P3 C37 C42 122.2(2) . . . yes
C37 C38 C39 120.5(3) . . . no
C38 C39 C40 120.3(3) . . . no
C39 C40 C41 120.2(4) . . . no
C40 C41 C42 119.5(3) . . . no
C37 C42 C41 121.5(3) . . . no
C44 C43 C48 118.2(3) . . . no
P3 C43 C48 119.2(2) . . . yes
P3 C43 C44 122.6(2) . . . yes
C43 C44 C45 121.2(3) . . . no
C44 C45 C46 120.3(3) . . . no
C45 C46 C47 119.1(3) . . . no
C46 C47 C48 120.9(3) . . . no
C43 C48 C47 120.4(3) . . . no
P3 C49 C50 119.9(2) . . . yes
C50 C49 C54 118.7(2) . . . no
P3 C49 C54 121.2(2) . . . yes
C49 C50 C51 121.1(3) . . . no
C50 C51 C52 119.6(3) . . . no
C51 C52 C53 120.4(3) . . . no
C52 C53 C54 120.2(3) . . . no
C49 C54 C53 119.9(3) . . . no
C56 C55 C60 118.3(2) . . . no
P4 C55 C60 124.0(2) . . . yes
P4 C55 C56 117.2(2) . . . yes
C55 C56 C57 120.3(3) . . . no
C56 C57 C58 120.7(3) . . . no
C57 C58 C59 119.8(3) . . . no
C58 C59 C60 119.6(3) . . . no
C55 C60 C59 121.3(3) . . . no
C62 C61 C66 118.1(3) . . . no
P4 C61 C62 120.6(2) . . . yes
P4 C61 C66 121.1(2) . . . yes
C61 C62 C63 120.3(3) . . . no
C62 C63 C64 120.7(3) . . . no
C63 C64 C65 120.1(3) . . . no
C64 C65 C66 119.7(3) . . . no
C61 C66 C65 121.1(3) . . . no
C68 C67 C72 117.8(2) . . . no
P4 C67 C68 120.29(19) . . . yes
P4 C67 C72 121.9(2) . . . yes
C67 C68 C69 121.3(3) . . . no
C68 C69 C70 120.0(3) . . . no
C69 C70 C71 119.6(3) . . . no
C70 C71 C72 120.7(3) . . . no
C67 C72 C71 120.7(3) . . . no
O5 C73 C74 115.9(5) . . . yes
O4 C73 C74B 115.0(7) . . . yes
O4 C73 O5 129.8(2) . . . yes
O4 C73 C74 114.4(5) . . . yes
O4 C73 C74A 111.2(8) . . . yes
O5 C73 C74A 118.9(8) . . . yes
O5 C73 C74B 115.2(7) . . . yes
F3 C74 C73 113.4(8) . . . yes
F2 C74 F3 109.1(9) . . . yes
F2 C74 C73 109.7(9) . . . yes
F1 C74 F2 107.2(9) . . . yes
F1 C74 F3 105.9(10) . . . yes
F1 C74 C73 111.4(8) . . . yes
F1A C74A F2A 104.7(16) . . . yes
F1A C74A F3A 104.9(17) . . . yes
F2A C74A C73 113.9(16) . . . yes
F1A C74A C73 112.8(15) . . . yes
F2A C74A F3A 109.1(17) . . . yes
F3A C74A C73 110.9(16) . . . yes
F3B C74B C73 113.1(14) . . . yes
F1B C74B F3B 106.4(14) . . . yes
F1B C74B C73 114.0(12) . . . yes
F2B C74B F3B 107.9(14) . . . yes
F2B C74B C73 109.5(13) . . . yes
F1B C74B F2B 105.5(15) . . . yes
O2 C75 O3 132.0(2) . . . yes
O3 C75 C76 112.2(2) . . . yes
O2 C75 C76 115.8(2) . . . yes
F4 C76 F6 106.7(2) . . . yes
F4 C76 F5 106.0(2) . . . yes
F5 C76 F6 107.4(2) . . . yes
F4 C76 C75 110.8(2) . . . yes
F5 C76 C75 113.5(2) . . . yes
F6 C76 C75 112.1(2) . . . yes
O6 C77 O7 130.9(3) . . . yes
O7 C77 C78 117.7(3) . . . yes
O7 C77 C78A 111.9(11) . . . yes
O6 C77 C78A 116.1(11) . . . yes
O6 C77 C78 111.4(3) . . . yes
F7 C78 F9 105.4(4) . . . yes
F7 C78 F8 108.3(5) . . . yes
F9 C78 C77 110.9(4) . . . yes
F8 C78 F9 108.3(5) . . . yes
F8 C78 C77 112.2(4) . . . yes
F7 C78 C77 111.4(4) . . . yes
F8A C78A C77 114(2) . . . yes
F9A C78A C77 114.7(19) . . . yes
F7A C78A F8A 108(2) . . . yes
F7A C78A F9A 102(2) . . . yes
F7A C78A C77 113(2) . . . yes
F8A C78A F9A 105(2) . . . 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 120.00 . . . no
C10 C9 H9 120.00 . . . 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 120.00 . . . no
C17 C18 H18 120.00 . . . no
C19 C20 H20 120.00 . . . no
C21 C20 H20 120.00 . . . 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 119.00 . . . no
C28 C27 H27 119.00 . . . 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 119.00 . . . no
C29 C30 H30 119.00 . . . 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 119.00 . . . no
C37 C38 H38 120.00 . . . no
C39 C38 H38 120.00 . . . no
C38 C39 H39 120.00 . . . no
C40 C39 H39 120.00 . . . no
C39 C40 H40 120.00 . . . no
C41 C40 H40 120.00 . . . no
C40 C41 H41 120.00 . . . no
C42 C41 H41 120.00 . . . no
C37 C42 H42 119.00 . . . no
C41 C42 H42 119.00 . . . no
C43 C44 H44 119.00 . . . no
C45 C44 H44 119.00 . . . no
C44 C45 H45 120.00 . . . no
C46 C45 H45 120.00 . . . no
C45 C46 H46 120.00 . . . no
C47 C46 H46 120.00 . . . no
C46 C47 H47 120.00 . . . no
C48 C47 H47 120.00 . . . no
C43 C48 H48 120.00 . . . no
C47 C48 H48 120.00 . . . no
C49 C50 H50 119.00 . . . no
C51 C50 H50 119.00 . . . no
C50 C51 H51 120.00 . . . no
C52 C51 H51 120.00 . . . no
C51 C52 H52 120.00 . . . no
C53 C52 H52 120.00 . . . no
C52 C53 H53 120.00 . . . no
C54 C53 H53 120.00 . . . no
C49 C54 H54 120.00 . . . no
C53 C54 H54 120.00 . . . no
C55 C56 H56 120.00 . . . no
C57 C56 H56 120.00 . . . no
C56 C57 H57 120.00 . . . no
C58 C57 H57 120.00 . . . no
C57 C58 H58 120.00 . . . no
C59 C58 H58 120.00 . . . no
C58 C59 H59 120.00 . . . no
C60 C59 H59 120.00 . . . no
C55 C60 H60 119.00 . . . no
C59 C60 H60 119.00 . . . no
C61 C62 H62 120.00 . . . no
C63 C62 H62 120.00 . . . no
C62 C63 H63 120.00 . . . no
C64 C63 H63 120.00 . . . no
C63 C64 H64 120.00 . . . no
C65 C64 H64 120.00 . . . no
C64 C65 H65 120.00 . . . no
C66 C65 H65 120.00 . . . no
C61 C66 H66 120.00 . . . no
C65 C66 H66 119.00 . . . no
C67 C68 H68 119.00 . . . no
C69 C68 H68 119.00 . . . no
C68 C69 H69 120.00 . . . no
C70 C69 H69 120.00 . . . no
C69 C70 H70 120.00 . . . no
C71 C70 H70 120.00 . . . no
C70 C71 H71 120.00 . . . no
C72 C71 H71 120.00 . . . no
C67 C72 H72 120.00 . . . no
C71 C72 H72 120.00 . . . no
Cl82 C79 Cl83 112.29(19) . . . yes
Cl82 C79 H79A 109.00 . . . no
Cl82 C79 H79B 109.00 . . . no
Cl83 C79 H79A 109.00 . . . no
Cl83 C79 H79B 109.00 . . . no
H79A C79 H79B 108.00 . . . no

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
P2 Ru1 Cl1 Ru2 -166.86(4) . . . . no
O1 Ru1 Cl1 Ru2 16.18(6) . . . . no
O3 Ru1 Cl1 Ru2 -68.60(6) . . . . no
O4 Ru1 Cl1 Ru2 107.02(6) . . . . no
P2 Ru1 P1 C1 40.85(11) . . . . no
P2 Ru1 P1 C7 -86.03(10) . . . . no
P2 Ru1 P1 C13 157.51(9) . . . . no
O1 Ru1 P1 C1 -141.41(11) . . . . no
O1 Ru1 P1 C7 91.70(11) . . . . no
O1 Ru1 P1 C13 -24.76(11) . . . . no
O3 Ru1 P1 C1 -56.95(11) . . . . no
O3 Ru1 P1 C7 176.17(11) . . . . no
O3 Ru1 P1 C13 59.71(10) . . . . no
O4 Ru1 P1 C1 127.89(11) . . . . no
O4 Ru1 P1 C7 1.00(11) . . . . no
O4 Ru1 P1 C13 -115.46(10) . . . . no
Cl1 Ru1 P2 C19 -137.16(10) . . . . no
Cl1 Ru1 P2 C25 -18.67(10) . . . . no
Cl1 Ru1 P2 C31 96.95(11) . . . . no
P1 Ru1 P2 C19 46.22(11) . . . . no
P1 Ru1 P2 C25 164.71(10) . . . . no
P1 Ru1 P2 C31 -79.67(11) . . . . no
O3 Ru1 P2 C19 133.42(11) . . . . no
O3 Ru1 P2 C25 -108.09(11) . . . . no
O3 Ru1 P2 C31 7.53(12) . . . . no
O4 Ru1 P2 C19 -50.07(11) . . . . no
O4 Ru1 P2 C25 68.42(11) . . . . no
O4 Ru1 P2 C31 -175.97(12) . . . . no
Cl1 Ru1 O1 Ru2 -17.26(6) . . . . no
P1 Ru1 O1 Ru2 158.95(7) . . . . no
O3 Ru1 O1 Ru2 73.27(8) . . . . no
O4 Ru1 O1 Ru2 -104.25(8) . . . . no
Cl1 Ru1 O3 C75 43.2(2) . . . . no
P1 Ru1 O3 C75 -129.2(2) . . . . no
P2 Ru1 O3 C75 133.1(2) . . . . no
O1 Ru1 O3 C75 -34.8(2) . . . . no
Cl1 Ru1 O4 C73 -101.8(2) . . . . no
P1 Ru1 O4 C73 70.2(2) . . . . no
P2 Ru1 O4 C73 168.0(2) . . . . no
O1 Ru1 O4 C73 -23.9(2) . . . . no
P3 Ru2 Cl1 Ru1 151.70(4) . . . . no
P4 Ru2 Cl1 Ru1 -110.75(4) . . . . no
O1 Ru2 Cl1 Ru1 -16.03(6) . . . . no
O2 Ru2 Cl1 Ru1 64.41(6) . . . . no
Cl1 Ru2 P3 C37 -169.67(11) . . . . no
Cl1 Ru2 P3 C43 62.38(10) . . . . no
Cl1 Ru2 P3 C49 -53.74(10) . . . . no
P4 Ru2 P3 C37 88.26(11) . . . . no
P4 Ru2 P3 C43 -39.68(10) . . . . no
P4 Ru2 P3 C49 -155.81(10) . . . . no
O2 Ru2 P3 C37 -82.50(12) . . . . no
O2 Ru2 P3 C43 149.55(11) . . . . no
O2 Ru2 P3 C49 33.43(11) . . . . no
O6 Ru2 P3 C37 -2.14(12) . . . . no
O6 Ru2 P3 C43 -130.09(11) . . . . no
O6 Ru2 P3 C49 113.79(11) . . . . no
Cl1 Ru2 P4 C55 -14.27(11) . . . . no
Cl1 Ru2 P4 C61 -140.94(10) . . . . no
Cl1 Ru2 P4 C67 103.78(10) . . . . no
P3 Ru2 P4 C55 78.09(11) . . . . no
P3 Ru2 P4 C61 -48.58(10) . . . . no
P3 Ru2 P4 C67 -163.86(10) . . . . no
O1 Ru2 P4 C55 -95.29(12) . . . . no
O1 Ru2 P4 C61 138.04(11) . . . . no
O1 Ru2 P4 C67 22.77(11) . . . . no
O6 Ru2 P4 C55 173.12(11) . . . . no
O6 Ru2 P4 C61 46.45(11) . . . . no
O6 Ru2 P4 C67 -68.82(11) . . . . no
Cl1 Ru2 O1 Ru1 17.88(6) . . . . no
P4 Ru2 O1 Ru1 118.80(7) . . . . no
O2 Ru2 O1 Ru1 -71.03(8) . . . . no
O6 Ru2 O1 Ru1 -151.24(8) . . . . no
Cl1 Ru2 O2 C75 -41.9(2) . . . . no
P3 Ru2 O2 C75 -132.9(2) . . . . no
O1 Ru2 O2 C75 38.3(2) . . . . no
O6 Ru2 O2 C75 131.6(2) . . . . no
P3 Ru2 O6 C77 -137.80(18) . . . . no
P4 Ru2 O6 C77 124.97(18) . . . . no
O1 Ru2 O6 C77 28.35(19) . . . . no
O2 Ru2 O6 C77 -51.34(19) . . . . no
Ru1 P1 C1 C2 33.7(2) . . . . no
Ru1 P1 C1 C6 -143.3(2) . . . . no
C7 P1 C1 C2 168.8(2) . . . . no
C7 P1 C1 C6 -8.2(3) . . . . no
C13 P1 C1 C2 -86.8(2) . . . . no
C13 P1 C1 C6 96.3(2) . . . . no
Ru1 P1 C7 C8 32.9(3) . . . . no
Ru1 P1 C7 C12 -149.26(19) . . . . no
C1 P1 C7 C8 -101.0(2) . . . . no
C1 P1 C7 C12 76.9(2) . . . . no
C13 P1 C7 C8 153.6(2) . . . . no
C13 P1 C7 C12 -28.5(2) . . . . no
Ru1 P1 C13 C14 -98.5(2) . . . . no
Ru1 P1 C13 C18 79.8(2) . . . . no
C1 P1 C13 C14 27.8(3) . . . . no
C1 P1 C13 C18 -153.9(2) . . . . no
C7 P1 C13 C14 133.4(2) . . . . no
C7 P1 C13 C18 -48.3(2) . . . . no
Ru1 P2 C19 C20 84.1(2) . . . . no
Ru1 P2 C19 C24 -89.6(2) . . . . no
C25 P2 C19 C20 -38.4(2) . . . . no
C25 P2 C19 C24 147.9(2) . . . . no
C31 P2 C19 C20 -142.4(2) . . . . no
C31 P2 C19 C24 43.9(2) . . . . no
Ru1 P2 C25 C26 124.0(2) . . . . no
Ru1 P2 C25 C30 -51.1(2) . . . . no
C19 P2 C25 C26 -111.1(2) . . . . no
C19 P2 C25 C30 73.7(2) . . . . no
C31 P2 C25 C26 -3.5(3) . . . . no
C31 P2 C25 C30 -178.7(2) . . . . no
Ru1 P2 C31 C32 150.6(2) . . . . no
Ru1 P2 C31 C36 -37.3(3) . . . . no
C19 P2 C31 C32 19.8(3) . . . . no
C19 P2 C31 C36 -168.1(2) . . . . no
C25 P2 C31 C32 -87.7(3) . . . . no
C25 P2 C31 C36 84.4(2) . . . . no
Ru2 P3 C37 C38 -30.4(3) . . . . no
Ru2 P3 C37 C42 151.3(2) . . . . no
C43 P3 C37 C38 104.5(2) . . . . no
C43 P3 C37 C42 -73.8(2) . . . . no
C49 P3 C37 C38 -149.8(2) . . . . no
C49 P3 C37 C42 31.9(3) . . . . no
Ru2 P3 C43 C44 147.1(2) . . . . no
Ru2 P3 C43 C48 -32.5(2) . . . . no
C37 P3 C43 C44 11.6(3) . . . . no
C37 P3 C43 C48 -168.0(2) . . . . no
C49 P3 C43 C44 -93.6(2) . . . . no
C49 P3 C43 C48 86.9(2) . . . . no
Ru2 P3 C49 C50 -86.0(2) . . . . no
Ru2 P3 C49 C54 88.7(2) . . . . no
C37 P3 C49 C50 41.4(2) . . . . no
C37 P3 C49 C54 -144.0(2) . . . . no
C43 P3 C49 C50 147.6(2) . . . . no
C43 P3 C49 C54 -37.7(3) . . . . no
Ru2 P4 C55 C56 39.2(2) . . . . no
Ru2 P4 C55 C60 -149.43(18) . . . . no
C61 P4 C55 C56 170.2(2) . . . . no
C61 P4 C55 C60 -18.4(2) . . . . no
C67 P4 C55 C56 -84.7(2) . . . . no
C67 P4 C55 C60 86.7(2) . . . . no
Ru2 P4 C61 C62 -83.2(2) . . . . no
Ru2 P4 C61 C66 91.9(2) . . . . no
C55 P4 C61 C62 139.9(2) . . . . no
C55 P4 C61 C66 -45.0(2) . . . . no
C67 P4 C61 C62 37.4(2) . . . . no
C67 P4 C61 C66 -147.4(2) . . . . no
Ru2 P4 C67 C68 39.6(2) . . . . no
Ru2 P4 C67 C72 -139.4(2) . . . . no
C55 P4 C67 C68 171.8(2) . . . . no
C55 P4 C67 C72 -7.2(3) . . . . no
C61 P4 C67 C68 -82.4(2) . . . . no
C61 P4 C67 C72 98.6(2) . . . . no
Ru2 O2 C75 O3 3.5(4) . . . . no
Ru2 O2 C75 C76 -175.74(16) . . . . no
Ru1 O3 C75 O2 -5.5(4) . . . . no
Ru1 O3 C75 C76 173.69(16) . . . . no
Ru1 O4 C73 C74 -179.5(5) . . . . no
Ru1 O4 C73 O5 -0.1(4) . . . . no
Ru2 O6 C77 O7 -13.7(4) . . . . no
Ru2 O6 C77 C78 165.7(2) . . . . no
C2 C1 C6 C5 -0.5(4) . . . . no
P1 C1 C2 C3 -176.4(2) . . . . no
C6 C1 C2 C3 0.7(4) . . . . no
P1 C1 C6 C5 176.5(2) . . . . no
C1 C2 C3 C4 -0.3(4) . . . . no
C2 C3 C4 C5 -0.4(4) . . . . no
C3 C4 C5 C6 0.6(4) . . . . no
C4 C5 C6 C1 -0.1(4) . . . . no
C12 C7 C8 C9 1.7(4) . . . . no
P1 C7 C8 C9 179.6(2) . . . . no
C8 C7 C12 C11 -1.1(4) . . . . no
P1 C7 C12 C11 -179.0(2) . . . . no
C7 C8 C9 C10 -0.3(4) . . . . no
C8 C9 C10 C11 -1.7(4) . . . . no
C9 C10 C11 C12 2.3(4) . . . . no
C10 C11 C12 C7 -0.9(4) . . . . no
C18 C13 C14 C15 0.3(4) . . . . no
P1 C13 C14 C15 178.6(2) . . . . no
P1 C13 C18 C17 -179.6(2) . . . . no
C14 C13 C18 C17 -1.2(4) . . . . no
C13 C14 C15 C16 0.7(4) . . . . no
C14 C15 C16 C17 -0.7(4) . . . . no
C15 C16 C17 C18 -0.3(4) . . . . no
C16 C17 C18 C13 1.2(4) . . . . no
C24 C19 C20 C21 0.5(4) . . . . no
C20 C19 C24 C23 0.3(4) . . . . no
P2 C19 C24 C23 174.2(2) . . . . no
P2 C19 C20 C21 -173.3(2) . . . . no
C19 C20 C21 C22 -0.7(4) . . . . no
C20 C21 C22 C23 0.0(5) . . . . no
C21 C22 C23 C24 0.9(5) . . . . no
C22 C23 C24 C19 -1.1(4) . . . . no
C26 C25 C30 C29 0.5(4) . . . . no
P2 C25 C26 C27 -174.7(3) . . . . no
P2 C25 C30 C29 175.9(2) . . . . no
C30 C25 C26 C27 0.7(4) . . . . no
C25 C26 C27 C28 -0.8(6) . . . . no
C26 C27 C28 C29 -0.3(6) . . . . no
C27 C28 C29 C30 1.5(5) . . . . no
C28 C29 C30 C25 -1.7(5) . . . . no
P2 C31 C32 C33 173.6(2) . . . . no
C36 C31 C32 C33 1.5(4) . . . . no
C32 C31 C36 C35 -1.2(4) . . . . no
P2 C31 C36 C35 -173.7(2) . . . . no
C31 C32 C33 C34 -0.7(4) . . . . no
C32 C33 C34 C35 -0.3(4) . . . . no
C33 C34 C35 C36 0.6(4) . . . . no
C34 C35 C36 C31 0.2(4) . . . . no
C42 C37 C38 C39 -1.0(4) . . . . no
P3 C37 C38 C39 -179.5(2) . . . . no
P3 C37 C42 C41 179.6(3) . . . . no
C38 C37 C42 C41 1.2(4) . . . . no
C37 C38 C39 C40 0.2(4) . . . . no
C38 C39 C40 C41 0.6(5) . . . . no
C39 C40 C41 C42 -0.4(5) . . . . no
C40 C41 C42 C37 -0.5(5) . . . . no
C48 C43 C44 C45 0.5(4) . . . . no
C44 C43 C48 C47 -0.4(4) . . . . no
P3 C43 C48 C47 179.2(2) . . . . no
P3 C43 C44 C45 -179.1(2) . . . . no
C43 C44 C45 C46 -0.1(5) . . . . no
C44 C45 C46 C47 -0.3(5) . . . . no
C45 C46 C47 C48 0.3(4) . . . . no
C46 C47 C48 C43 0.1(4) . . . . no
C50 C49 C54 C53 -0.6(4) . . . . no
P3 C49 C50 C51 176.6(2) . . . . no
C54 C49 C50 C51 1.8(4) . . . . no
P3 C49 C54 C53 -175.4(2) . . . . no
C49 C50 C51 C52 -1.5(5) . . . . no
C50 C51 C52 C53 0.0(5) . . . . no
C51 C52 C53 C54 1.1(5) . . . . no
C52 C53 C54 C49 -0.8(4) . . . . no
P4 C55 C56 C57 171.8(2) . . . . no
C56 C55 C60 C59 0.2(4) . . . . no
C60 C55 C56 C57 -0.1(4) . . . . no
P4 C55 C60 C59 -171.1(2) . . . . no
C55 C56 C57 C58 -0.2(4) . . . . no
C56 C57 C58 C59 0.5(4) . . . . no
C57 C58 C59 C60 -0.4(4) . . . . no
C58 C59 C60 C55 0.0(4) . . . . no
P4 C61 C62 C63 176.2(2) . . . . no
C62 C61 C66 C65 -1.8(4) . . . . no
C66 C61 C62 C63 0.9(4) . . . . no
P4 C61 C66 C65 -177.1(2) . . . . no
C61 C62 C63 C64 0.5(5) . . . . no
C62 C63 C64 C65 -1.1(5) . . . . no
C63 C64 C65 C66 0.2(5) . . . . no
C64 C65 C66 C61 1.2(4) . . . . no
P4 C67 C68 C69 -179.4(2) . . . . no
P4 C67 C72 C71 178.9(2) . . . . no
C68 C67 C72 C71 -0.1(4) . . . . no
C72 C67 C68 C69 -0.3(4) . . . . no
C67 C68 C69 C70 0.9(4) . . . . no
C68 C69 C70 C71 -0.9(4) . . . . no
C69 C70 C71 C72 0.5(4) . . . . no
C70 C71 C72 C67 0.1(4) . . . . no
O5 C73 C74 F2 -63.6(9) . . . . no
O4 C73 C74 F1 -125.6(7) . . . . no
O5 C73 C74 F3 174.2(7) . . . . no
O5 C73 C74 F1 54.9(10) . . . . no
O4 C73 C74 F3 -6.3(11) . . . . no
O4 C73 C74 F2 115.9(7) . . . . no
O2 C75 C76 F5 -3.3(3) . . . . no
O2 C75 C76 F6 118.5(3) . . . . no
O3 C75 C76 F5 177.4(2) . . . . no
O3 C75 C76 F6 -60.8(3) . . . . no
O3 C75 C76 F4 58.3(3) . . . . no
O2 C75 C76 F4 -122.4(3) . . . . no
O6 C77 C78 F7 -71.6(4) . . . . no
O6 C77 C78 F8 166.8(4) . . . . no
O6 C77 C78 F9 45.5(5) . . . . no
O7 C77 C78 F7 108.0(4) . . . . no
O7 C77 C78 F8 -13.7(6) . . . . no
O7 C77 C78 F9 -135.0(4) . . . . 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
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
O1 H1 O7 0.87(4) 1.75(4) 2.599(3) 163(4) . yes
O1 H7 O5 0.75(3) 1.89(3) 2.624(3) 169(3) . yes
C2 H2 O3 0.9500 2.2800 3.115(3) 147.00 . yes
C8 H8 O4 0.9500 2.4700 3.105(3) 124.00 . yes
C30 H30 O4 0.9500 2.4500 3.226(3) 138.00 . yes
C36 H36 O3 0.9500 2.3600 3.072(3) 132.00 . yes
C38 H38 O6 0.9500 2.3200 2.976(3) 125.00 . yes
C48 H48 Cl1 0.9500 2.5600 3.415(3) 150.00 . yes
C56 H56 Cl1 0.9500 2.6100 3.395(3) 140.00 . yes
C68 H68 O6 0.9500 2.4700 3.299(3) 146.00 . yes
C79 H79B O5 0.9900 2.3700 3.259(4) 149.00 4_555 yes
C79 H79B F1A 0.9900 2.3700 2.831(14) 108.00 4_555 yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex3
_database_code_depnum_ccdc_archive 'CCDC 1892675'
loop_
_audit_author_name
_audit_author_address
'Pauline J. Fischer'
;Technische Universit?t M?nchen
Germany
;
_audit_update_record             
;
2019-01-22 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H65 Cl F6 O7 P4 Ru2, C H2 Cl2'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C79 H67 Cl3 F6 O7 P4 Ru2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1674.70
_chemical_compound_source        'see text'

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'
Cl Cl 0.1484 0.1585 ' 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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

_cell_length_a                   13.639(7)
_cell_length_b                   39.50(2)
_cell_length_c                   14.472(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.941(16)
_cell_angle_gamma                90
_cell_volume                     7655(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    8591
_cell_measurement_theta_min      2.2792
_cell_measurement_theta_max      24.4883
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear yellow'

_exptl_crystal_size_max          0.649
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.088
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             3400
_exptl_absorpt_coefficient_mu    0.650
_exptl_crystal_density_meas_temp ?


_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.5882
_exptl_absorpt_correction_T_max  0.6968

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             P. Fischer
scanspeed                           5 s per frame
dx                                  80 mm
2525 frames measured in 7 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_monochromator  'Helios optic'


_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            129404
_diffrn_reflns_av_R_equivalents  0.1291
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

_reflns_number_total             13519

_reflns_number_gt                10421
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0402P)²+15.8467P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    mixed

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         13519
_refine_ls_number_parameters     1030
_refine_ls_number_restraints     424
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1101
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.089

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.79599(2) 0.36069(2) 0.54218(2) 1.000 0.0166(1) d . . .
Ru2 Ru Uani 0.69721(2) 0.38688(2) 0.73727(2) 1.000 0.0172(1) d . . .
Cl1 Cl Uani 0.64838(7) 0.39005(2) 0.57255(6) 1.000 0.0211(3) d . . .
P1 P Uani 0.94453(8) 0.33390(3) 0.53769(7) 1.000 0.0204(3) d . . .
P2 P Uani 0.75821(8) 0.37698(3) 0.38855(7) 1.000 0.0207(3) d . . .
Cl2 Cl Uani 0.43633(13) 0.29036(5) 0.24740(14) 1.000 0.0911(8) d . . .
P3 P Uani 0.58515(8) 0.34904(3) 0.77578(7) 1.000 0.0209(3) d . . .
Cl3 Cl Uani 0.26485(19) 0.32663(6) 0.14641(17) 1.000 0.1132(10) d . . .
P4 P Uani 0.61045(8) 0.43496(3) 0.75328(7) 1.000 0.0223(3) d . . .
F1 F Uani 0.5636(5) 0.27586(14) 0.4351(4) 0.656(6) 0.0551(19) d DUP . 3
F1A F Uani 0.6002(11) 0.2684(3) 0.4204(8) 0.344(6) 0.069(2) d DUP . 4
F2 F Uani 0.6624(4) 0.23697(11) 0.5141(4) 0.656(6) 0.0775(16) d DUP . 3
F2A F Uani 0.5871(8) 0.2487(2) 0.5605(6) 0.344(6) 0.067(2) d DUP . 4
F3 F Uani 0.9678(4) 0.46020(13) 0.7703(4) 0.613(5) 0.0602(17) d UP . 5
F3A F Uani 1.0388(7) 0.4349(2) 0.7377(7) 0.387(5) 0.0699(17) d UP . 6
F4 F Uani 1.0231(5) 0.44795(17) 0.6408(5) 0.613(5) 0.0629(17) d UP . 5
F4A F Uani 0.9817(8) 0.4603(3) 0.6113(8) 0.387(5) 0.065(2) d UP . 6
F5 F Uani 0.9684(7) 0.3607(2) 1.0376(5) 0.477(5) 0.1052(18) d DUP B 1
F5A F Uani 0.8740(7) 0.3746(2) 1.0563(5) 0.523(5) 0.1051(18) d DUP B 2
F6 F Uani 0.8591(7) 0.3968(3) 1.0528(6) 0.477(5) 0.1036(18) d DUP B 1
F6A F Uani 0.9080(7) 0.4230(2) 1.0083(5) 0.523(5) 0.1031(18) d DUP B 2
O1 O Uani 0.8001(2) 0.34819(8) 0.6945(2) 1.000 0.0206(9) d . . .
O2 O Uani 0.8202(2) 0.41862(7) 0.72330(18) 1.000 0.0251(9) d . . .
O3 O Uani 0.8836(2) 0.40211(7) 0.59642(18) 1.000 0.0250(9) d . . .
O4 O Uani 0.7027(2) 0.31896(6) 0.50157(18) 1.000 0.0227(8) d . . .
O5 O Uani 0.7500(2) 0.28768(7) 0.63181(19) 1.000 0.0304(10) d . . .
O6 O Uani 0.7748(2) 0.38646(7) 0.87732(18) 1.000 0.0261(9) d . . .
O7 O Uani 0.9196(2) 0.36607(8) 0.8473(2) 1.000 0.0362(10) d . . .
C1 C Uani 0.9466(3) 0.28930(10) 0.5027(3) 1.000 0.0231(12) d . . .
C2 C Uani 1.0277(3) 0.26859(11) 0.5376(3) 1.000 0.0324(16) d . . .
C3 C Uani 1.0278(4) 0.23540(11) 0.5089(3) 1.000 0.0374(17) d . . .
C4 C Uani 0.9486(4) 0.22241(11) 0.4465(3) 1.000 0.0362(14) d . . .
C5 C Uani 0.8687(4) 0.24275(11) 0.4105(3) 1.000 0.0338(14) d . . .
C6 C Uani 0.8682(3) 0.27632(10) 0.4379(3) 1.000 0.0271(14) d . . .
C7 C Uani 1.0207(3) 0.33280(10) 0.6559(3) 1.000 0.0246(12) d . . .
C8 C Uani 1.0936(3) 0.35670(12) 0.6878(3) 1.000 0.0329(16) d . . .
C9 C Uani 1.1487(4) 0.35537(14) 0.7781(3) 1.000 0.0461(19) d . . .
C10 C Uani 1.1316(4) 0.33020(15) 0.8377(3) 1.000 0.0480(19) d . . .
C11 C Uani 1.0601(4) 0.30627(13) 0.8082(3) 1.000 0.0428(17) d . . .
C12 C Uani 1.0041(3) 0.30765(11) 0.7185(3) 1.000 0.0329(14) d . . .
C13 C Uani 1.0290(3) 0.35352(10) 0.4691(3) 1.000 0.0244(12) d . . .
C14 C Uani 1.0852(3) 0.33487(12) 0.4172(3) 1.000 0.0346(17) d . . .
C15 C Uani 1.1446(4) 0.35090(14) 0.3629(4) 1.000 0.0475(19) d . . .
C16 C Uani 1.1488(4) 0.38542(14) 0.3594(4) 1.000 0.0492(19) d . . .
C17 C Uani 1.0940(4) 0.40422(12) 0.4113(3) 1.000 0.0405(17) d . . .
C18 C Uani 1.0351(3) 0.38860(11) 0.4660(3) 1.000 0.0307(12) d . . .
C19 C Uani 0.8177(3) 0.41401(10) 0.3499(3) 1.000 0.0257(12) d . . .
C20 C Uani 0.8373(4) 0.44142(11) 0.4107(3) 1.000 0.0377(16) d . . .
C21 C Uani 0.8754(4) 0.47108(12) 0.3826(4) 1.000 0.0502(19) d . . .
C22 C Uani 0.8936(4) 0.47431(13) 0.2926(4) 1.000 0.0523(19) d . . .
C23 C Uani 0.8723(4) 0.44793(13) 0.2310(4) 1.000 0.0476(19) d . . .
C24 C Uani 0.8347(3) 0.41804(12) 0.2590(3) 1.000 0.0350(16) d . . .
C25 C Uani 0.6261(3) 0.38995(11) 0.3541(3) 1.000 0.0275(14) d . . .
C26 C Uani 0.5493(3) 0.36942(11) 0.3715(3) 1.000 0.0325(16) d . . .
C27 C Uani 0.4514(4) 0.37985(14) 0.3509(4) 1.000 0.0477(17) d . . .
C28 C Uani 0.4288(4) 0.41147(16) 0.3139(5) 1.000 0.069(2) d . . .
C29 C Uani 0.5025(4) 0.43190(16) 0.2959(5) 1.000 0.082(3) d . . .
C30 C Uani 0.6007(4) 0.42144(13) 0.3156(4) 1.000 0.0535(19) d . . .
C31 C Uani 0.7723(3) 0.34415(10) 0.3027(3) 1.000 0.0233(14) d . . .
C32 C Uani 0.8626(4) 0.34020(11) 0.2720(3) 1.000 0.0341(16) d . . .
C33 C Uani 0.8747(4) 0.31375(13) 0.2134(3) 1.000 0.0474(17) d . . .
C34 C Uani 0.8008(5) 0.29046(13) 0.1861(3) 1.000 0.055(2) d . . .
C35 C Uani 0.7116(4) 0.29376(12) 0.2169(3) 1.000 0.0473(19) d . . .
C36 C Uani 0.6975(4) 0.32071(11) 0.2740(3) 1.000 0.0333(14) d . . .
C37 C Uani 0.5404(3) 0.36003(10) 0.8834(3) 1.000 0.0258(14) d . . .
C38 C Uani 0.5957(4) 0.35119(11) 0.9716(3) 1.000 0.0335(14) d . . .
C39 C Uani 0.5638(5) 0.36150(13) 1.0528(3) 1.000 0.0512(18) d . . .
C40 C Uani 0.4783(5) 0.37981(14) 1.0475(4) 1.000 0.057(2) d . . .
C41 C Uani 0.4237(4) 0.38881(13) 0.9613(4) 1.000 0.0504(19) d . . .
C42 C Uani 0.4545(4) 0.37918(11) 0.8801(3) 1.000 0.0341(16) d . . .
C43 C Uani 0.6416(3) 0.30683(10) 0.8047(3) 1.000 0.0240(12) d . . .
C44 C Uani 0.7377(3) 0.30430(11) 0.8568(3) 1.000 0.0354(17) d . . .
C45 C Uani 0.7826(4) 0.27317(12) 0.8786(3) 1.000 0.0420(17) d . . .
C46 C Uani 0.7323(4) 0.24410(12) 0.8468(3) 1.000 0.0428(19) d . . .
C47 C Uani 0.6367(4) 0.24597(11) 0.7953(3) 1.000 0.0381(16) d . . .
C48 C Uani 0.5917(3) 0.27700(10) 0.7740(3) 1.000 0.0311(14) d . . .
C49 C Uani 0.4717(3) 0.33533(10) 0.6941(3) 1.000 0.0238(12) d . . .
C50 C Uani 0.3850(3) 0.32531(10) 0.7229(3) 1.000 0.0280(14) d . . .
C51 C Uani 0.3075(3) 0.31060(12) 0.6610(3) 1.000 0.0366(17) d . . .
C52 C Uani 0.3156(4) 0.30584(12) 0.5685(3) 1.000 0.0408(17) d . . .
C53 C Uani 0.4007(4) 0.31603(12) 0.5385(3) 1.000 0.0381(16) d . . .
C54 C Uani 0.4787(3) 0.33064(10) 0.6007(3) 1.000 0.0286(12) d . . .
C55 C Uani 0.6259(3) 0.45604(10) 0.8669(3) 1.000 0.0294(11) d DU . .
C56 C Uani 0.646(3) 0.4395(4) 0.9501(15) 0.52(3) 0.0310(16) d DUP A 9
C56A C Uani 0.647(3) 0.4355(4) 0.9484(17) 0.48(3) 0.0306(16) d DUP A 10
C57 C Uani 0.6524(12) 0.4578(4) 1.0342(9) 0.52(3) 0.0340(14) d DUP A 9
C57A C Uani 0.6576(13) 0.4479(5) 1.0376(9) 0.48(3) 0.0331(16) d DUP A 10
C58 C Uani 0.6406(11) 0.4918(5) 1.0325(13) 0.52(3) 0.0361(17) d DUP A 9
C58A C Uani 0.6445(12) 0.4825(5) 1.0514(10) 0.48(3) 0.0359(17) d DUP A 10
C59 C Uani 0.6179(10) 0.5085(3) 0.9463(13) 0.52(3) 0.0378(17) d DUP A 9
C59A C Uani 0.6225(12) 0.5033(4) 0.9759(15) 0.48(3) 0.0360(16) d DUP A 10
C60 C Uani 0.6074(15) 0.4912(4) 0.8647(11) 0.52(3) 0.0358(16) d UP A 9
C60A C Uani 0.6175(16) 0.4907(4) 0.8851(12) 0.48(3) 0.0354(16) d DUP A 10
C61 C Uani 0.6512(3) 0.46796(10) 0.6796(3) 1.000 0.0285(16) d . . .
C62 C Uani 0.7353(4) 0.48677(11) 0.7146(4) 1.000 0.0413(17) d . . .
C63 C Uani 0.7720(4) 0.51013(13) 0.6582(4) 1.000 0.0550(19) d . . .
C64 C Uani 0.7248(4) 0.51475(14) 0.5674(4) 1.000 0.059(2) d . . .
C65 C Uani 0.6416(4) 0.49603(13) 0.5309(4) 1.000 0.0510(19) d . . .
C66 C Uani 0.6048(4) 0.47257(11) 0.5870(3) 1.000 0.0367(17) d . . .
C67 C Uani 0.4745(3) 0.43501(10) 0.7128(3) 1.000 0.0269(12) d . . .
C68 C Uani 0.4323(3) 0.41493(10) 0.6371(3) 1.000 0.0277(12) d . . .
C69 C Uani 0.3296(3) 0.41383(11) 0.6065(3) 1.000 0.0349(17) d . . .
C70 C Uani 0.2686(3) 0.43280(13) 0.6506(4) 1.000 0.0433(17) d . . .
C71 C Uani 0.3092(4) 0.45268(14) 0.7248(4) 1.000 0.055(2) d . . .
C72 C Uani 0.4107(4) 0.45407(13) 0.7564(3) 1.000 0.0428(17) d . . .
C73 C Uani 0.7011(3) 0.29336(10) 0.5525(3) 1.000 0.0258(12) d . . .
C74 C Uani 0.6272(5) 0.26638(12) 0.5106(4) 1.000 0.0580(16) d U . .
C75 C Uani 0.8806(3) 0.41897(10) 0.6695(3) 1.000 0.0255(12) d . . .
C76 C Uani 0.9718(11) 0.4394(3) 0.7036(9) 0.613(5) 0.0599(17) d UP . 5
C76A C Uani 0.9542(16) 0.4498(5) 0.6817(15) 0.387(5) 0.0593(17) d UP . 6
C77 C Uani 0.8669(3) 0.37929(11) 0.8970(3) 1.000 0.0314(16) d . . .
C78 C Uani 0.9200(7) 0.3883(2) 0.9946(5) 1.000 0.1020(18) d U . .
C79 C Uani 0.3361(5) 0.29005(17) 0.1530(4) 1.000 0.075(3) d . . .
H1 H Uiso 0.849(4) 0.3518(12) 0.742(4) 1.000 0.041(14) d . . .
H2 H Uiso 1.08290 0.27735 0.58105 1.000 0.0390 c RU . .
H3 H Uiso 1.08343 0.22134 0.53259 1.000 0.0450 c RU . .
H4 H Uiso 0.94892 0.19933 0.42814 1.000 0.0430 c RU . .
H5 H Uiso 0.81395 0.23379 0.36691 1.000 0.0410 c RU . .
H6 H Uiso 0.81358 0.29049 0.41199 1.000 0.0330 c RU . .
H7 H Uiso 0.788(4) 0.3298(15) 0.689(4) 1.000 0.06(2) d . . .
H8 H Uiso 1.10589 0.37431 0.64678 1.000 0.0400 c RU . .
H9 H Uiso 1.19848 0.37195 0.79877 1.000 0.0550 c RU . .
H10 H Uiso 1.16962 0.32930 0.89985 1.000 0.0580 c RU . .
H11 H Uiso 1.04894 0.28866 0.84970 1.000 0.0520 c RU . .
H12 H Uiso 0.95357 0.29122 0.69910 1.000 0.0400 c RU . .
H14 H Uiso 1.08300 0.31084 0.41874 1.000 0.0410 c RU . .
H15 H Uiso 1.18290 0.33775 0.32771 1.000 0.0570 c RU . .
H16 H Uiso 1.18919 0.39630 0.32152 1.000 0.0590 c RU . .
H17 H Uiso 1.09679 0.42824 0.40943 1.000 0.0480 c RU . .
H18 H Uiso 0.99826 0.40196 0.50208 1.000 0.0370 c RU . .
H20 H Uiso 0.82429 0.43963 0.47270 1.000 0.0450 c RU . .
H21 H Uiso 0.88923 0.48946 0.42544 1.000 0.0600 c RU . .
H22 H Uiso 0.92077 0.49472 0.27350 1.000 0.0630 c RU . .
H23 H Uiso 0.88350 0.45019 0.16843 1.000 0.0570 c RU . .
H24 H Uiso 0.82018 0.39991 0.21542 1.000 0.0420 c RU . .
H26 H Uiso 0.56463 0.34764 0.39824 1.000 0.0390 c RU . .
H27 H Uiso 0.39965 0.36522 0.36230 1.000 0.0570 c RU . .
H28 H Uiso 0.36148 0.41902 0.30087 1.000 0.0820 c RU . .
H29 H Uiso 0.48642 0.45369 0.26955 1.000 0.0980 c RU . .
H30 H Uiso 0.65152 0.43609 0.30235 1.000 0.0640 c RU . .
H32 H Uiso 0.91564 0.35574 0.29162 1.000 0.0410 c RU . .
H33 H Uiso 0.93571 0.31163 0.19134 1.000 0.0570 c RU . .
H34 H Uiso 0.81085 0.27215 0.14635 1.000 0.0660 c RU . .
H35 H Uiso 0.65999 0.27758 0.19892 1.000 0.0570 c RU . .
H36 H Uiso 0.63534 0.32315 0.29385 1.000 0.0400 c RU . .
H38 H Uiso 0.65496 0.33816 0.97597 1.000 0.0400 c RU . .
H39 H Uiso 0.60200 0.35570 1.11260 1.000 0.0610 c RU . .
H40 H Uiso 0.45646 0.38636 1.10348 1.000 0.0690 c RU . .
H41 H Uiso 0.36442 0.40175 0.95776 1.000 0.0610 c RU . .
H42 H Uiso 0.41639 0.38573 0.82081 1.000 0.0410 c RU . .
H44 H Uiso 0.77351 0.32436 0.87795 1.000 0.0430 c RU . .
H45 H Uiso 0.84805 0.27193 0.91537 1.000 0.0500 c RU . .
H46 H Uiso 0.76344 0.22268 0.86038 1.000 0.0520 c RU . .
H47 H Uiso 0.60150 0.22579 0.77437 1.000 0.0460 c RU . .
H48 H Uiso 0.52588 0.27801 0.73797 1.000 0.0370 c RU . .
H50 H Uiso 0.37885 0.32862 0.78654 1.000 0.0340 c RU . .
H51 H Uiso 0.24871 0.30377 0.68204 1.000 0.0440 c RU . .
H52 H Uiso 0.26256 0.29556 0.52563 1.000 0.0490 c RU . .
H53 H Uiso 0.40595 0.31302 0.47455 1.000 0.0450 c RU . .
H54 H Uiso 0.53728 0.33748 0.57934 1.000 0.0340 c RU . .
H56 H Uiso 0.65608 0.41571 0.95167 0.52(3) 0.0370 c RUP A 9
H56A H Uiso 0.65415 0.41177 0.94052 0.48(3) 0.0370 c RUP A 10
H57 H Uiso 0.66511 0.44615 1.09277 0.52(3) 0.0410 c RUP A 9
H57A H Uiso 0.67389 0.43318 1.09012 0.48(3) 0.0400 c RUP A 10
H58 H Uiso 0.64768 0.50418 1.08961 0.52(3) 0.0430 c RUP A 9
H58A H Uiso 0.65091 0.49141 1.11331 0.48(3) 0.0430 c RUP A 10
H59 H Uiso 0.60967 0.53244 0.94499 0.52(3) 0.0450 c RUP A 9
H59A H Uiso 0.61040 0.52666 0.98479 0.48(3) 0.0430 c RUP A 10
H60 H Uiso 0.58786 0.50257 0.80626 0.52(3) 0.0430 c RUP A 9
H60A H Uiso 0.60800 0.50609 0.83379 0.48(3) 0.0420 c RUP A 10
H62 H Uiso 0.76834 0.48368 0.77801 1.000 0.0490 c RU . .
H63 H Uiso 0.83002 0.52291 0.68297 1.000 0.0660 c RU . .
H64 H Uiso 0.74957 0.53096 0.52906 1.000 0.0710 c RU . .
H65 H Uiso 0.60932 0.49915 0.46735 1.000 0.0610 c RU . .
H66 H Uiso 0.54733 0.45960 0.56151 1.000 0.0440 c RU . .
H68 H Uiso 0.47429 0.40175 0.60582 1.000 0.0330 c RU . .
H69 H Uiso 0.30171 0.39985 0.55477 1.000 0.0420 c RU . .
H70 H Uiso 0.19825 0.43213 0.62961 1.000 0.0520 c RU . .
H71 H Uiso 0.26656 0.46585 0.75539 1.000 0.0660 c RU . .
H72 H Uiso 0.43742 0.46815 0.80826 1.000 0.0510 c RU . .
H74 H Uiso 0.58311 0.26509 0.55836 0.656(6) 0.0700 c RUP . 3
H74A H Uiso 0.68057 0.24935 0.50695 0.344(6) 0.0700 c RUP . 4
H76 H Uiso 1.01643 0.42169 0.73841 0.613(5) 0.0710 c RUP . 5
H76A H Uiso 0.92818 0.46872 0.71621 0.387(5) 0.0710 c RUP . 6
H78 H Uiso 0.96879 0.40695 0.99166 0.477(5) 0.1230 c RUP B 1
H78A H Uiso 0.99202 0.38168 1.00552 0.523(5) 0.1230 c RUP B 2
H79A H Uiso 0.36170 0.28741 0.09382 1.000 0.0890 c RU . .
H79B H Uiso 0.29310 0.27030 0.15908 1.000 0.0890 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4346(17) . . yes
Ru1 P1 2.2975(18) . . yes
Ru1 P2 2.2777(17) . . yes
Ru1 O1 2.249(3) . . yes
Ru1 O3 2.089(3) . . yes
Ru1 O4 2.097(3) . . yes
Ru2 Cl1 2.3536(16) . . yes
Ru2 P3 2.2812(18) . . yes
Ru2 P4 2.2726(18) . . yes
Ru2 O1 2.240(3) . . yes
Ru2 O2 2.134(3) . . yes
Ru2 O6 2.101(3) . . yes
P1 C1 1.835(4) . . yes
P1 C7 1.826(4) . . yes
P1 C13 1.830(4) . . yes
P2 C19 1.812(4) . . yes
P2 C25 1.848(4) . . yes
P2 C31 1.831(4) . . yes
Cl2 C79 1.740(7) . . yes
P3 C43 1.851(4) . . yes
P3 C49 1.841(4) . . yes
P3 C37 1.830(4) . . yes
Cl3 C79 1.734(7) . . yes
P4 C67 1.836(4) . . yes
P4 C55 1.819(4) . . yes
P4 C61 1.836(4) . . yes
F1 C74 1.314(8) . . yes
F1A C74 1.290(13) . . yes
F2 C74 1.254(7) . . yes
F2A C74 1.208(11) . . yes
F3 C76 1.277(14) . . yes
F3A C76A 1.41(2) . . yes
F4 C76 1.293(16) . . yes
F4A C76A 1.22(2) . . yes
F5 C78 1.362(11) . . yes
F5A C78 1.303(12) . . yes
F6 C78 1.333(13) . . yes
F6A C78 1.399(11) . . yes
O2 C75 1.236(5) . . yes
O3 C75 1.257(5) . . yes
O4 C73 1.254(5) . . yes
O5 C73 1.234(5) . . yes
O6 C77 1.266(5) . . yes
O7 C77 1.226(5) . . yes
O1 H1 0.87(6) . . no
O1 H7 0.75(6) . . no
C1 C6 1.380(6) . . no
C1 C2 1.391(6) . . no
C2 C3 1.375(6) . . no
C3 C4 1.369(7) . . no
C4 C5 1.374(7) . . no
C5 C6 1.384(6) . . no
C7 C12 1.392(6) . . no
C7 C8 1.385(6) . . no
C8 C9 1.379(6) . . no
C9 C10 1.365(7) . . no
C10 C11 1.367(8) . . no
C11 C12 1.377(6) . . no
C13 C18 1.389(6) . . no
C13 C14 1.383(6) . . no
C14 C15 1.384(7) . . no
C15 C16 1.366(8) . . no
C16 C17 1.374(8) . . no
C17 C18 1.376(7) . . no
C19 C20 1.389(6) . . no
C19 C24 1.388(6) . . no
C20 C21 1.374(7) . . no
C21 C22 1.377(8) . . no
C22 C23 1.366(8) . . no
C23 C24 1.378(7) . . no
C25 C30 1.380(7) . . no
C25 C26 1.385(6) . . no
C26 C27 1.375(7) . . no
C27 C28 1.371(9) . . no
C28 C29 1.352(8) . . no
C29 C30 1.379(8) . . no
C31 C32 1.395(7) . . no
C31 C36 1.382(6) . . no
C32 C33 1.375(7) . . no
C33 C34 1.366(8) . . no
C34 C35 1.379(9) . . no
C35 C36 1.383(6) . . no
C37 C42 1.388(7) . . no
C37 C38 1.398(6) . . no
C38 C39 1.389(7) . . no
C39 C40 1.362(9) . . no
C40 C41 1.373(8) . . no
C41 C42 1.375(7) . . no
C43 C44 1.386(6) . . no
C43 C48 1.391(6) . . no
C44 C45 1.383(7) . . no
C45 C46 1.372(7) . . no
C46 C47 1.376(7) . . no
C47 C48 1.379(6) . . no
C49 C54 1.386(6) . . no
C49 C50 1.384(6) . . no
C50 C51 1.378(6) . . no
C51 C52 1.377(6) . . no
C52 C53 1.374(8) . . no
C53 C54 1.383(6) . . no
C55 C56A 1.42(2) . . no
C55 C60 1.411(16) . . no
C55 C60A 1.403(16) . . no
C55 C56 1.35(2) . . no
C56 C57 1.40(2) . . no
C56A C57A 1.36(3) . . no
C57 C58 1.35(3) . . no
C57A C58A 1.40(3) . . no
C58 C59 1.39(3) . . no
C58A C59A 1.35(3) . . no
C59 C60 1.35(2) . . no
C59A C60A 1.40(3) . . no
C61 C62 1.380(7) . . no
C61 C66 1.381(6) . . no
C62 C63 1.387(7) . . no
C63 C64 1.361(8) . . no
C64 C65 1.373(8) . . no
C65 C66 1.387(7) . . no
C67 C72 1.389(7) . . no
C67 C68 1.386(6) . . no
C68 C69 1.387(6) . . no
C69 C70 1.365(6) . . no
C70 C71 1.360(8) . . no
C71 C72 1.374(8) . . no
C73 C74 1.512(7) . . no
C75 C76 1.486(15) . . no
C75 C76A 1.57(2) . . no
C77 C78 1.503(9) . . 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
C38 H38 0.9500 . . no
C39 H39 0.9500 . . no
C40 H40 0.9500 . . no
C41 H41 0.9500 . . no
C42 H42 0.9500 . . no
C44 H44 0.9500 . . no
C45 H45 0.9500 . . no
C46 H46 0.9500 . . no
C47 H47 0.9500 . . no
C48 H48 0.9500 . . no
C50 H50 0.9500 . . no
C51 H51 0.9500 . . no
C52 H52 0.9500 . . no
C53 H53 0.9500 . . no
C54 H54 0.9500 . . no
C56 H56 0.9500 . . no
C56A H56A 0.9500 . . no
C57 H57 0.9500 . . no
C57A H57A 0.9500 . . no
C58 H58 0.9500 . . no
C58A H58A 0.9500 . . no
C59 H59 0.9500 . . no
C59A H59A 0.9500 . . no
C60 H60 0.9500 . . no
C60A H60A 0.9500 . . no
C62 H62 0.9500 . . no
C63 H63 0.9500 . . no
C64 H64 0.9500 . . no
C65 H65 0.9500 . . no
C66 H66 0.9500 . . no
C68 H68 0.9500 . . no
C69 H69 0.9500 . . no
C70 H70 0.9500 . . no
C71 H71 0.9500 . . no
C72 H72 0.9500 . . no
C74 H74 1.0000 . . no
C74 H74A 1.0000 . . no
C76 H76 1.0000 . . no
C76A H76A 1.0000 . . no
C78 H78A 1.0000 . . no
C78 H78 1.0000 . . no
C79 H79A 0.9900 . . no
C79 H79B 0.9900 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ru1 P1 171.25(4) . . . yes
Cl1 Ru1 P2 90.00(4) . . . yes
Cl1 Ru1 O1 78.19(8) . . . yes
Cl1 Ru1 O3 89.58(8) . . . yes
Cl1 Ru1 O4 86.93(8) . . . yes
P1 Ru1 P2 98.04(4) . . . yes
P1 Ru1 O1 93.93(8) . . . yes
P1 Ru1 O3 85.80(8) . . . yes
P1 Ru1 O4 96.97(8) . . . yes
P2 Ru1 O1 167.85(8) . . . yes
P2 Ru1 O3 98.79(8) . . . yes
P2 Ru1 O4 86.31(8) . . . yes
O1 Ru1 O3 84.12(11) . . . yes
O1 Ru1 O4 90.18(11) . . . yes
O3 Ru1 O4 173.83(10) . . . yes
Cl1 Ru2 P3 102.03(4) . . . yes
Cl1 Ru2 P4 90.35(4) . . . yes
Cl1 Ru2 O1 80.10(8) . . . yes
Cl1 Ru2 O2 87.09(8) . . . yes
Cl1 Ru2 O6 166.27(8) . . . yes
P3 Ru2 P4 97.86(4) . . . yes
P3 Ru2 O1 95.99(9) . . . yes
P3 Ru2 O2 169.45(8) . . . yes
P3 Ru2 O6 89.85(8) . . . yes
P4 Ru2 O1 164.57(9) . . . yes
P4 Ru2 O2 87.28(9) . . . yes
P4 Ru2 O6 94.87(8) . . . yes
O1 Ru2 O2 80.20(11) . . . yes
O1 Ru2 O6 91.94(11) . . . yes
O2 Ru2 O6 80.50(10) . . . yes
Ru1 Cl1 Ru2 94.17(4) . . . yes
Ru1 P1 C1 120.66(14) . . . yes
Ru1 P1 C7 109.42(14) . . . yes
Ru1 P1 C13 118.02(14) . . . yes
C1 P1 C7 101.53(19) . . . yes
C1 P1 C13 102.28(19) . . . yes
C7 P1 C13 102.33(19) . . . yes
Ru1 P2 C19 119.85(15) . . . yes
Ru1 P2 C25 111.71(14) . . . yes
Ru1 P2 C31 115.39(14) . . . yes
C19 P2 C25 99.4(2) . . . yes
C19 P2 C31 104.56(19) . . . yes
C25 P2 C31 103.64(19) . . . yes
Ru2 P3 C37 113.56(14) . . . yes
Ru2 P3 C43 112.10(14) . . . yes
Ru2 P3 C49 123.79(14) . . . yes
C37 P3 C43 102.29(19) . . . yes
C37 P3 C49 103.93(19) . . . yes
C43 P3 C49 98.22(19) . . . yes
Ru2 P4 C55 120.09(14) . . . yes
Ru2 P4 C61 108.26(14) . . . yes
Ru2 P4 C67 118.84(14) . . . yes
C55 P4 C61 101.78(19) . . . yes
C55 P4 C67 102.98(19) . . . yes
C61 P4 C67 102.28(19) . . . yes
Ru1 O1 Ru2 102.75(12) . . . yes
Ru2 O2 C75 134.1(3) . . . yes
Ru1 O3 C75 128.6(3) . . . yes
Ru1 O4 C73 123.1(3) . . . yes
Ru2 O6 C77 121.0(3) . . . yes
Ru1 O1 H7 98(4) . . . no
Ru2 O1 H1 96(3) . . . no
Ru2 O1 H7 124(4) . . . no
H1 O1 H7 111(5) . . . no
Ru1 O1 H1 128(3) . . . no
P1 C1 C2 121.1(3) . . . yes
P1 C1 C6 119.6(3) . . . yes
C2 C1 C6 119.2(4) . . . no
C1 C2 C3 119.8(4) . . . no
C2 C3 C4 120.7(4) . . . no
C3 C4 C5 120.0(4) . . . no
C4 C5 C6 119.9(4) . . . no
C1 C6 C5 120.3(4) . . . no
P1 C7 C12 119.5(3) . . . yes
P1 C7 C8 122.7(3) . . . yes
C8 C7 C12 117.7(4) . . . no
C7 C8 C9 121.2(4) . . . no
C8 C9 C10 119.9(5) . . . no
C9 C10 C11 120.2(4) . . . no
C10 C11 C12 120.2(4) . . . no
C7 C12 C11 120.8(4) . . . no
P1 C13 C14 122.7(3) . . . yes
C14 C13 C18 118.1(4) . . . no
P1 C13 C18 119.2(3) . . . yes
C13 C14 C15 120.6(4) . . . no
C14 C15 C16 120.7(5) . . . no
C15 C16 C17 119.2(5) . . . no
C16 C17 C18 120.6(5) . . . no
C13 C18 C17 120.7(4) . . . no
P2 C19 C20 118.5(3) . . . yes
P2 C19 C24 123.4(3) . . . yes
C20 C19 C24 117.7(4) . . . no
C19 C20 C21 121.0(4) . . . no
C20 C21 C22 120.3(5) . . . no
C21 C22 C23 119.5(5) . . . no
C22 C23 C24 120.4(5) . . . no
C19 C24 C23 121.0(4) . . . no
P2 C25 C30 121.1(4) . . . yes
C26 C25 C30 117.4(4) . . . no
P2 C25 C26 121.4(3) . . . yes
C25 C26 C27 121.5(4) . . . no
C26 C27 C28 119.7(5) . . . no
C27 C28 C29 119.9(5) . . . no
C28 C29 C30 120.7(6) . . . no
C25 C30 C29 120.9(5) . . . no
C32 C31 C36 118.4(4) . . . no
P2 C31 C32 120.5(3) . . . yes
P2 C31 C36 120.8(3) . . . yes
C31 C32 C33 119.9(5) . . . no
C32 C33 C34 121.4(5) . . . no
C33 C34 C35 119.4(5) . . . no
C34 C35 C36 119.8(5) . . . no
C31 C36 C35 121.1(5) . . . no
P3 C37 C42 121.1(3) . . . yes
C38 C37 C42 118.2(4) . . . no
P3 C37 C38 120.6(3) . . . yes
C37 C38 C39 119.9(5) . . . no
C38 C39 C40 120.7(5) . . . no
C39 C40 C41 120.0(5) . . . no
C40 C41 C42 120.3(5) . . . no
C37 C42 C41 121.0(4) . . . no
P3 C43 C44 119.9(3) . . . yes
P3 C43 C48 122.3(3) . . . yes
C44 C43 C48 117.9(4) . . . no
C43 C44 C45 121.3(4) . . . no
C44 C45 C46 119.7(5) . . . no
C45 C46 C47 120.0(4) . . . no
C46 C47 C48 120.3(4) . . . no
C43 C48 C47 120.8(4) . . . no
P3 C49 C50 123.6(3) . . . yes
P3 C49 C54 117.4(3) . . . yes
C50 C49 C54 118.5(4) . . . no
C49 C50 C51 121.3(4) . . . no
C50 C51 C52 119.8(4) . . . no
C51 C52 C53 119.7(4) . . . no
C52 C53 C54 120.5(4) . . . no
C49 C54 C53 120.3(4) . . . no
C56 C55 C60 120.1(11) . . . no
P4 C55 C60A 128.1(7) . . . yes
P4 C55 C56 123.6(8) . . . yes
C56A C55 C60A 114.5(11) . . . no
P4 C55 C56A 117.5(8) . . . yes
P4 C55 C60 116.1(7) . . . yes
C55 C56 C57 119.5(14) . . . no
C55 C56A C57A 123.5(15) . . . no
C56 C57 C58 120.5(14) . . . no
C56A C57A C58A 119.6(15) . . . no
C57 C58 C59 119.5(16) . . . no
C57A C58A C59A 119.5(14) . . . no
C58 C59 C60 120.9(14) . . . no
C58A C59A C60A 120.5(15) . . . no
C55 C60 C59 119.4(13) . . . no
C55 C60A C59A 122.3(14) . . . no
P4 C61 C62 119.4(3) . . . yes
C62 C61 C66 118.8(4) . . . no
P4 C61 C66 121.6(3) . . . yes
C61 C62 C63 120.7(5) . . . no
C62 C63 C64 120.0(5) . . . no
C63 C64 C65 120.3(5) . . . no
C64 C65 C66 119.9(5) . . . no
C61 C66 C65 120.4(5) . . . no
P4 C67 C72 122.5(3) . . . yes
C68 C67 C72 117.9(4) . . . no
P4 C67 C68 119.6(3) . . . yes
C67 C68 C69 120.9(4) . . . no
C68 C69 C70 120.1(4) . . . no
C69 C70 C71 119.6(4) . . . no
C70 C71 C72 121.3(5) . . . no
C67 C72 C71 120.4(4) . . . no
O4 C73 C74 114.7(4) . . . yes
O5 C73 C74 116.5(4) . . . yes
O4 C73 O5 128.8(4) . . . yes
F1A C74 C73 113.8(7) . . . yes
F1 C74 F2 119.0(5) . . . yes
F2A C74 C73 120.7(6) . . . yes
F1A C74 F2A 124.5(9) . . . yes
F1 C74 C73 114.7(4) . . . yes
F2 C74 C73 114.6(6) . . . yes
O2 C75 C76 114.4(6) . . . yes
O2 C75 C76A 115.3(8) . . . yes
O3 C75 C76 114.1(6) . . . yes
O2 C75 O3 131.0(4) . . . yes
O3 C75 C76A 112.6(8) . . . yes
F4 C76 C75 116.0(10) . . . yes
F3 C76 C75 116.6(11) . . . yes
F3 C76 F4 118.0(10) . . . yes
F4A C76A C75 117.5(16) . . . yes
F3A C76A C75 100.2(12) . . . yes
F3A C76A F4A 105.9(17) . . . yes
O6 C77 O7 129.1(4) . . . yes
O7 C77 C78 114.9(5) . . . yes
O6 C77 C78 116.0(5) . . . yes
F6 C78 C77 114.0(8) . . . yes
F5 C78 C77 110.2(6) . . . yes
F5A C78 F6A 103.0(7) . . . yes
F5A C78 C77 109.7(7) . . . yes
F6A C78 C77 108.5(6) . . . yes
F5 C78 F6 102.7(8) . . . 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 119.00 . . . no
C9 C8 H8 119.00 . . . no
C8 C9 H9 120.00 . . . no
C10 C9 H9 120.00 . . . 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 120.00 . . . no
C17 C18 H18 120.00 . . . no
C19 C20 H20 120.00 . . . 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 119.00 . . . no
C23 C24 H24 120.00 . . . no
C25 C26 H26 119.00 . . . no
C27 C26 H26 119.00 . . . 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 119.00 . . . no
C34 C33 H33 119.00 . . . 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 119.00 . . . no
C35 C36 H36 119.00 . . . no
C37 C38 H38 120.00 . . . no
C39 C38 H38 120.00 . . . no
C38 C39 H39 120.00 . . . no
C40 C39 H39 120.00 . . . no
C39 C40 H40 120.00 . . . no
C41 C40 H40 120.00 . . . no
C40 C41 H41 120.00 . . . no
C42 C41 H41 120.00 . . . no
C37 C42 H42 120.00 . . . no
C41 C42 H42 120.00 . . . no
C43 C44 H44 119.00 . . . no
C45 C44 H44 119.00 . . . no
C44 C45 H45 120.00 . . . no
C46 C45 H45 120.00 . . . no
C45 C46 H46 120.00 . . . no
C47 C46 H46 120.00 . . . no
C46 C47 H47 120.00 . . . no
C48 C47 H47 120.00 . . . no
C43 C48 H48 120.00 . . . no
C47 C48 H48 120.00 . . . no
C49 C50 H50 119.00 . . . no
C51 C50 H50 119.00 . . . no
C50 C51 H51 120.00 . . . no
C52 C51 H51 120.00 . . . no
C51 C52 H52 120.00 . . . no
C53 C52 H52 120.00 . . . no
C52 C53 H53 120.00 . . . no
C54 C53 H53 120.00 . . . no
C49 C54 H54 120.00 . . . no
C53 C54 H54 120.00 . . . no
C55 C56 H56 120.00 . . . no
C57 C56 H56 120.00 . . . no
C57A C56A H56A 118.00 . . . no
C55 C56A H56A 118.00 . . . no
C58 C57 H57 120.00 . . . no
C56 C57 H57 120.00 . . . no
C56A C57A H57A 120.00 . . . no
C58A C57A H57A 120.00 . . . no
C59 C58 H58 120.00 . . . no
C57 C58 H58 120.00 . . . no
C59A C58A H58A 120.00 . . . no
C57A C58A H58A 120.00 . . . no
C58 C59 H59 120.00 . . . no
C60 C59 H59 120.00 . . . no
C58A C59A H59A 120.00 . . . no
C60A C59A H59A 120.00 . . . no
C59 C60 H60 120.00 . . . no
C55 C60 H60 120.00 . . . no
C59A C60A H60A 119.00 . . . no
C55 C60A H60A 119.00 . . . no
C61 C62 H62 120.00 . . . no
C63 C62 H62 120.00 . . . no
C62 C63 H63 120.00 . . . no
C64 C63 H63 120.00 . . . no
C65 C64 H64 120.00 . . . no
C63 C64 H64 120.00 . . . no
C64 C65 H65 120.00 . . . no
C66 C65 H65 120.00 . . . no
C65 C66 H66 120.00 . . . no
C61 C66 H66 120.00 . . . no
C67 C68 H68 120.00 . . . no
C69 C68 H68 120.00 . . . no
C68 C69 H69 120.00 . . . no
C70 C69 H69 120.00 . . . no
C69 C70 H70 120.00 . . . no
C71 C70 H70 120.00 . . . no
C70 C71 H71 119.00 . . . no
C72 C71 H71 119.00 . . . no
C67 C72 H72 120.00 . . . no
C71 C72 H72 120.00 . . . no
F1A C74 H74A 93.00 . . . no
F2A C74 H74A 93.00 . . . no
C73 C74 H74 102.00 . . . no
C73 C74 H74A 93.00 . . . no
F1 C74 H74 102.00 . . . no
F2 C74 H74 102.00 . . . no
F3 C76 H76 100.00 . . . no
C75 C76 H76 100.00 . . . no
F4 C76 H76 100.00 . . . no
F4A C76A H76A 111.00 . . . no
F3A C76A H76A 111.00 . . . no
C75 C76A H76A 111.00 . . . no
C77 C78 H78 110.00 . . . no
C77 C78 H78A 112.00 . . . no
F5A C78 H78A 112.00 . . . no
F6A C78 H78A 112.00 . . . no
F5 C78 H78 110.00 . . . no
F6 C78 H78 110.00 . . . no
Cl2 C79 Cl3 112.7(4) . . . yes
Cl2 C79 H79A 109.00 . . . no
Cl2 C79 H79B 109.00 . . . no
Cl3 C79 H79A 109.00 . . . no
Cl3 C79 H79B 109.00 . . . no
H79A C79 H79B 108.00 . . . no

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
P2 Ru1 Cl1 Ru2 -167.01(5) . . . . no
O1 Ru1 Cl1 Ru2 15.86(9) . . . . no
O3 Ru1 Cl1 Ru2 -68.22(8) . . . . no
O4 Ru1 Cl1 Ru2 106.69(8) . . . . no
P2 Ru1 P1 C1 -86.16(17) . . . . no
P2 Ru1 P1 C7 156.75(15) . . . . no
P2 Ru1 P1 C13 40.38(16) . . . . no
O1 Ru1 P1 C1 91.73(18) . . . . no
O1 Ru1 P1 C7 -25.36(17) . . . . no
O1 Ru1 P1 C13 -141.72(18) . . . . no
O3 Ru1 P1 C1 175.53(18) . . . . no
O3 Ru1 P1 C7 58.44(16) . . . . no
O3 Ru1 P1 C13 -57.92(17) . . . . no
O4 Ru1 P1 C1 1.07(18) . . . . no
O4 Ru1 P1 C7 -116.02(16) . . . . no
O4 Ru1 P1 C13 127.62(17) . . . . no
Cl1 Ru1 P2 C19 96.97(16) . . . . no
Cl1 Ru1 P2 C25 -18.60(16) . . . . no
Cl1 Ru1 P2 C31 -136.63(16) . . . . no
P1 Ru1 P2 C19 -79.57(17) . . . . no
P1 Ru1 P2 C25 164.85(16) . . . . no
P1 Ru1 P2 C31 46.83(16) . . . . no
O3 Ru1 P2 C19 7.39(18) . . . . no
O3 Ru1 P2 C25 -108.18(17) . . . . no
O3 Ru1 P2 C31 133.79(17) . . . . no
O4 Ru1 P2 C19 -176.10(18) . . . . no
O4 Ru1 P2 C25 68.32(17) . . . . no
O4 Ru1 P2 C31 -49.71(17) . . . . no
Cl1 Ru1 O1 Ru2 -17.08(9) . . . . no
P1 Ru1 O1 Ru2 159.09(10) . . . . no
O3 Ru1 O1 Ru2 73.73(12) . . . . no
O4 Ru1 O1 Ru2 -103.91(12) . . . . no
Cl1 Ru1 O3 C75 44.3(3) . . . . no
P1 Ru1 O3 C75 -128.3(3) . . . . no
P2 Ru1 O3 C75 134.2(3) . . . . no
O1 Ru1 O3 C75 -33.9(3) . . . . no
Cl1 Ru1 O4 C73 -103.8(3) . . . . no
P1 Ru1 O4 C73 68.3(3) . . . . no
P2 Ru1 O4 C73 166.0(3) . . . . no
O1 Ru1 O4 C73 -25.7(3) . . . . no
P3 Ru2 Cl1 Ru1 -109.91(5) . . . . no
P4 Ru2 Cl1 Ru1 151.98(4) . . . . no
O1 Ru2 Cl1 Ru1 -15.83(8) . . . . no
O2 Ru2 Cl1 Ru1 64.72(8) . . . . no
Cl1 Ru2 P3 C37 -140.35(15) . . . . no
Cl1 Ru2 P3 C43 104.32(15) . . . . no
Cl1 Ru2 P3 C49 -12.91(17) . . . . no
P4 Ru2 P3 C37 -48.31(15) . . . . no
P4 Ru2 P3 C43 -163.63(15) . . . . no
P4 Ru2 P3 C49 79.14(17) . . . . no
O1 Ru2 P3 C37 138.53(17) . . . . no
O1 Ru2 P3 C43 23.20(17) . . . . no
O1 Ru2 P3 C49 -94.03(18) . . . . no
O6 Ru2 P3 C37 46.59(17) . . . . no
O6 Ru2 P3 C43 -68.74(17) . . . . no
O6 Ru2 P3 C49 174.03(18) . . . . no
Cl1 Ru2 P4 C55 -169.24(16) . . . . no
Cl1 Ru2 P4 C61 -53.16(15) . . . . no
Cl1 Ru2 P4 C67 62.77(16) . . . . no
P3 Ru2 P4 C55 88.57(16) . . . . no
P3 Ru2 P4 C61 -155.36(15) . . . . no
P3 Ru2 P4 C67 -39.42(16) . . . . no
O2 Ru2 P4 C55 -82.17(18) . . . . no
O2 Ru2 P4 C61 33.90(16) . . . . no
O2 Ru2 P4 C67 149.84(17) . . . . no
O6 Ru2 P4 C55 -1.95(18) . . . . no
O6 Ru2 P4 C61 114.13(16) . . . . no
O6 Ru2 P4 C67 -129.94(18) . . . . no
Cl1 Ru2 O1 Ru1 17.57(9) . . . . no
P3 Ru2 O1 Ru1 118.78(10) . . . . no
O2 Ru2 O1 Ru1 -71.16(12) . . . . no
O6 Ru2 O1 Ru1 -151.17(12) . . . . no
Cl1 Ru2 O2 C75 -44.8(4) . . . . no
P4 Ru2 O2 C75 -135.3(4) . . . . no
O1 Ru2 O2 C75 35.6(4) . . . . no
O6 Ru2 O2 C75 129.3(4) . . . . no
P3 Ru2 O6 C77 124.2(3) . . . . no
P4 Ru2 O6 C77 -137.9(3) . . . . no
O1 Ru2 O6 C77 28.2(3) . . . . no
O2 Ru2 O6 C77 -51.5(3) . . . . no
Ru1 P1 C1 C2 -150.6(3) . . . . no
C7 P1 C1 C2 -29.6(4) . . . . no
C13 P1 C1 C2 75.9(4) . . . . no
Ru1 P1 C1 C6 31.9(4) . . . . no
C7 P1 C1 C6 152.9(4) . . . . no
C13 P1 C1 C6 -101.6(4) . . . . no
Ru1 P1 C13 C14 -142.5(3) . . . . no
Ru1 P1 C7 C8 -95.6(4) . . . . no
C1 P1 C7 C8 135.8(4) . . . . no
C13 P1 C7 C8 30.3(4) . . . . no
Ru1 P1 C7 C12 82.5(3) . . . . no
C1 P1 C7 C12 -46.1(4) . . . . no
C13 P1 C7 C12 -151.6(3) . . . . no
C7 P1 C13 C14 97.4(4) . . . . no
Ru1 P1 C13 C18 35.3(4) . . . . no
C1 P1 C13 C14 -7.5(4) . . . . no
C7 P1 C13 C18 -84.8(4) . . . . no
C1 P1 C13 C18 170.3(3) . . . . no
Ru1 P2 C31 C32 -90.9(4) . . . . no
C31 P2 C25 C26 73.6(4) . . . . no
C25 P2 C31 C32 146.7(4) . . . . no
C31 P2 C19 C20 -167.3(4) . . . . no
C19 P2 C31 C32 43.0(4) . . . . no
C25 P2 C31 C36 -39.7(4) . . . . no
Ru1 P2 C31 C36 82.7(4) . . . . no
C19 P2 C31 C36 -143.4(4) . . . . no
C25 P2 C19 C20 85.9(4) . . . . no
Ru1 P2 C25 C30 124.5(4) . . . . no
Ru1 P2 C19 C20 -36.0(4) . . . . no
Ru1 P2 C25 C26 -51.2(4) . . . . no
C19 P2 C25 C26 -178.8(4) . . . . no
Ru1 P2 C19 C24 151.5(3) . . . . no
C31 P2 C25 C30 -110.6(4) . . . . no
C25 P2 C19 C24 -86.7(4) . . . . no
C31 P2 C19 C24 20.2(4) . . . . no
C19 P2 C25 C30 -3.0(4) . . . . no
C49 P3 C43 C44 171.7(4) . . . . no
C43 P3 C49 C50 85.7(4) . . . . no
Ru2 P3 C37 C38 -83.7(4) . . . . no
C43 P3 C37 C38 37.3(4) . . . . no
Ru2 P3 C49 C50 -150.7(3) . . . . no
Ru2 P3 C37 C42 92.1(4) . . . . no
Ru2 P3 C43 C44 40.0(4) . . . . no
C49 P3 C37 C38 139.2(4) . . . . no
C43 P3 C37 C42 -146.9(4) . . . . no
Ru2 P3 C43 C48 -138.4(3) . . . . no
C37 P3 C43 C44 -82.0(4) . . . . no
Ru2 P3 C49 C54 38.1(4) . . . . no
C49 P3 C43 C48 -6.7(4) . . . . no
C43 P3 C49 C54 -85.5(3) . . . . no
C37 P3 C49 C50 -19.3(4) . . . . no
C49 P3 C37 C42 -45.1(4) . . . . no
C37 P3 C43 C48 99.6(4) . . . . no
C37 P3 C49 C54 169.6(3) . . . . no
C67 P4 C55 C56 103(2) . . . . no
C67 P4 C55 C60 -71.8(10) . . . . no
Ru2 P4 C55 C56 -32(2) . . . . no
C67 P4 C61 C62 149.2(4) . . . . no
C61 P4 C67 C68 87.9(4) . . . . no
Ru2 P4 C61 C62 -84.5(4) . . . . no
C67 P4 C61 C66 -36.4(4) . . . . no
Ru2 P4 C67 C68 -31.2(4) . . . . no
C61 P4 C67 C72 -93.4(4) . . . . no
C55 P4 C67 C68 -166.8(3) . . . . no
C61 P4 C55 C56 -151(2) . . . . no
C55 P4 C61 C62 42.9(4) . . . . no
Ru2 P4 C55 C60 153.3(10) . . . . no
C61 P4 C55 C60 33.9(10) . . . . no
C55 P4 C61 C66 -142.6(4) . . . . no
Ru2 P4 C67 C72 147.5(3) . . . . no
Ru2 P4 C61 C66 89.9(4) . . . . no
C55 P4 C67 C72 11.9(4) . . . . no
Ru2 O2 C75 O3 8.5(7) . . . . no
Ru2 O2 C75 C76 -162.4(6) . . . . no
Ru1 O3 C75 C76 161.9(6) . . . . no
Ru1 O3 C75 O2 -9.0(7) . . . . no
Ru1 O4 C73 O5 0.4(6) . . . . no
Ru1 O4 C73 C74 179.0(3) . . . . no
Ru2 O6 C77 O7 -14.7(6) . . . . no
Ru2 O6 C77 C78 164.9(4) . . . . no
C6 C1 C2 C3 -1.5(6) . . . . no
P1 C1 C6 C5 179.8(3) . . . . no
C2 C1 C6 C5 2.3(6) . . . . no
P1 C1 C2 C3 -179.0(3) . . . . no
C1 C2 C3 C4 -0.3(7) . . . . no
C2 C3 C4 C5 1.2(7) . . . . no
C3 C4 C5 C6 -0.4(7) . . . . no
C4 C5 C6 C1 -1.4(7) . . . . no
C12 C7 C8 C9 0.8(7) . . . . no
C8 C7 C12 C11 -1.5(6) . . . . no
P1 C7 C8 C9 179.0(4) . . . . no
P1 C7 C12 C11 -179.7(4) . . . . no
C7 C8 C9 C10 -0.1(8) . . . . no
C8 C9 C10 C11 0.1(8) . . . . no
C9 C10 C11 C12 -0.8(8) . . . . no
C10 C11 C12 C7 1.5(7) . . . . no
P1 C13 C18 C17 -176.7(3) . . . . no
C14 C13 C18 C17 1.2(6) . . . . no
C18 C13 C14 C15 -0.9(7) . . . . no
P1 C13 C14 C15 177.0(4) . . . . no
C13 C14 C15 C16 -0.1(8) . . . . no
C14 C15 C16 C17 0.7(8) . . . . no
C15 C16 C17 C18 -0.3(8) . . . . no
C16 C17 C18 C13 -0.7(7) . . . . no
C24 C19 C20 C21 -2.2(7) . . . . no
P2 C19 C24 C23 174.3(4) . . . . no
C20 C19 C24 C23 1.7(7) . . . . no
P2 C19 C20 C21 -175.1(4) . . . . no
C19 C20 C21 C22 0.9(8) . . . . no
C20 C21 C22 C23 0.8(8) . . . . no
C21 C22 C23 C24 -1.3(8) . . . . no
C22 C23 C24 C19 0.0(8) . . . . no
P2 C25 C26 C27 176.2(4) . . . . no
C26 C25 C30 C29 0.3(8) . . . . no
P2 C25 C30 C29 -175.6(5) . . . . no
C30 C25 C26 C27 0.3(7) . . . . no
C25 C26 C27 C28 -1.2(8) . . . . no
C26 C27 C28 C29 1.5(10) . . . . no
C27 C28 C29 C30 -0.9(10) . . . . no
C28 C29 C30 C25 0.0(10) . . . . no
C32 C31 C36 C35 0.6(6) . . . . no
P2 C31 C36 C35 -173.2(3) . . . . no
P2 C31 C32 C33 174.8(3) . . . . no
C36 C31 C32 C33 1.0(6) . . . . no
C31 C32 C33 C34 -1.8(7) . . . . no
C32 C33 C34 C35 0.9(7) . . . . no
C33 C34 C35 C36 0.7(7) . . . . no
C34 C35 C36 C31 -1.4(7) . . . . no
C42 C37 C38 C39 0.2(7) . . . . no
C38 C37 C42 C41 -0.9(7) . . . . no
P3 C37 C38 C39 176.1(4) . . . . no
P3 C37 C42 C41 -176.8(4) . . . . no
C37 C38 C39 C40 0.9(8) . . . . no
C38 C39 C40 C41 -1.2(9) . . . . no
C39 C40 C41 C42 0.5(8) . . . . no
C40 C41 C42 C37 0.6(8) . . . . no
C44 C43 C48 C47 0.3(6) . . . . no
C48 C43 C44 C45 -0.6(6) . . . . no
P3 C43 C48 C47 178.7(3) . . . . no
P3 C43 C44 C45 -179.2(3) . . . . no
C43 C44 C45 C46 1.3(7) . . . . no
C44 C45 C46 C47 -1.5(7) . . . . no
C45 C46 C47 C48 1.2(7) . . . . no
C46 C47 C48 C43 -0.5(7) . . . . no
C50 C49 C54 C53 -0.5(6) . . . . no
C54 C49 C50 C51 0.8(6) . . . . no
P3 C49 C54 C53 171.2(3) . . . . no
P3 C49 C50 C51 -170.3(3) . . . . no
C49 C50 C51 C52 -0.3(7) . . . . no
C50 C51 C52 C53 -0.5(7) . . . . no
C51 C52 C53 C54 0.8(7) . . . . no
C52 C53 C54 C49 -0.3(7) . . . . no
P4 C55 C60 C59 -179.7(13) . . . . no
C56 C55 C60 C59 5(3) . . . . no
P4 C55 C56 C57 -177.3(19) . . . . no
C60 C55 C56 C57 -3(4) . . . . no
C55 C56 C57 C58 -1(4) . . . . no
C56 C57 C58 C59 3(3) . . . . no
C57 C58 C59 C60 0(2) . . . . no
C58 C59 C60 C55 -4(3) . . . . no
C62 C61 C66 C65 -0.8(7) . . . . no
P4 C61 C62 C63 175.3(4) . . . . no
P4 C61 C66 C65 -175.3(4) . . . . no
C66 C61 C62 C63 0.7(7) . . . . no
C61 C62 C63 C64 0.2(8) . . . . no
C62 C63 C64 C65 -0.9(8) . . . . no
C63 C64 C65 C66 0.7(8) . . . . no
C64 C65 C66 C61 0.2(8) . . . . no
C68 C67 C72 C71 0.2(7) . . . . no
P4 C67 C68 C69 178.4(3) . . . . no
P4 C67 C72 C71 -178.5(4) . . . . no
C72 C67 C68 C69 -0.4(6) . . . . no
C67 C68 C69 C70 0.4(7) . . . . no
C68 C69 C70 C71 -0.2(7) . . . . no
C69 C70 C71 C72 0.0(8) . . . . no
C70 C71 C72 C67 0.0(8) . . . . no
O5 C73 C74 F1 167.6(5) . . . . no
O4 C73 C74 F2 131.5(5) . . . . no
O5 C73 C74 F2 -49.7(7) . . . . no
O4 C73 C74 F1 -11.2(7) . . . . no
O2 C75 C76 F3 -16.1(12) . . . . no
O3 C75 C76 F4 25.4(12) . . . . no
O2 C75 C76 F4 -162.1(8) . . . . no
O3 C75 C76 F3 171.5(7) . . . . no
O6 C77 C78 F5A 54.8(8) . . . . no
O6 C77 C78 F6A -57.0(8) . . . . no
O7 C77 C78 F5A -125.5(7) . . . . no
O7 C77 C78 F6A 122.7(7) . . . . 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
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
O1 H1 O7 0.87(6) 1.74(6) 2.584(4) 163(5) . yes
O1 H7 O5 0.75(6) 1.89(6) 2.601(4) 161(6) . yes
C6 H6 O4 0.9500 2.4400 3.094(5) 125.00 . yes
C11 H11 F1A 0.9500 2.5200 3.361(13) 148.00 4_555 yes
C18 H18 O3 0.9500 2.2600 3.098(5) 146.00 . yes
C20 H20 O3 0.9500 2.3500 3.064(5) 132.00 . yes
C22 H22 F3 0.9500 2.5000 3.427(8) 165.00 3_766 yes
C24 H24 F6 0.9500 2.5100 3.178(10) 127.00 1_554 yes
C26 H26 O4 0.9500 2.4500 3.225(5) 139.00 . yes
C44 H44 O6 0.9500 2.4500 3.289(5) 147.00 . yes
C54 H54 Cl1 0.9500 2.5800 3.374(5) 141.00 . yes
C56 H56 O6 0.9500 2.4000 3.05(3) 125.00 . yes
C68 H68 Cl1 0.9500 2.5500 3.401(5) 149.00 . yes
C70 H70 F4 0.9500 2.5000 3.378(8) 153.00 1_455 yes
C79 H79B F2 0.9900 2.5000 2.998(9) 111.00 4_454 yes
C79 H79B O5 0.9900 2.3800 3.281(8) 151.00 4_454 yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

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 0.000 0.500 1.000 289 96 ' '
2 0.500 1.000 0.500 289 96 ' '
_platon_squeeze_details          
;
The unit cell contains 4 disordered molecules of dichloromethane which were
treated as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON.
;

#===END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex1a
_database_code_depnum_ccdc_archive 'CCDC 1892673'
loop_
_audit_author_name
_audit_author_address
'Pauline J. Fischer'
;Technische Universit?t M?nchen
Germany
;
_audit_update_record             
;
2019-01-22 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;


#===============================================================================

# 5. CHEMICAL DATA

_vrf_PLAT094_complex1a           
;
PROBLEM:  Ratio of Maximum / Minimum Residual Density .... 5.18 Report 
RESPONSE: 
The measurement was performed with the best available crystal.            
But the crystal still turned out to be twinned and no twin law 
could be identified. 
However, the structure is still unambiguous.

;

_vrf_PLAT097_complex1a           
;
PROBLEM:  Large Reported Max. (Positive) Residual Density 6.58 eA-3           
RESPONSE: 
The measurement was performed with the best available crystal.            
But the crystal still turned out to be twinned and no twin law 
could be identified. 
However, the structure is still unambiguous.

;



_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H62 F12 O9 P4 Ru2'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C80 H62 F12 O9 P4 Ru2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1721.32
_chemical_compound_source        'see text'

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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2c'
_symmetry_space_group_name_H-M   'I b c a'
_symmetry_Int_Tables_number      73

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

_cell_length_a                   11.9960(14)
_cell_length_b                   30.198(4)
_cell_length_c                   44.214(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16017(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9953
_cell_measurement_theta_min      2.2168
_cell_measurement_theta_max      25.6722
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear yellow'

_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.105
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             6960
_exptl_absorpt_coefficient_mu    0.539
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6927
_exptl_absorpt_correction_T_max  0.7369

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             P. Fischer
scanspeed                           10 s per frame
dx                                  88 mm
4799 frames measured in 15 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            281355
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             7083
# number of observed reflections (> n sig(I))
_reflns_number_gt                6223
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0676P)²+286.5905P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    mixed

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         7083
_refine_ls_number_parameters     523
_refine_ls_number_restraints     128
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.1707
_refine_ls_wR_factor_gt          0.1604
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         6.577
_refine_diff_density_min         -1.270
_refine_diff_density_rms         0.138

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_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_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_2
_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_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
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_
_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
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
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 Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

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 ' '
_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.
;

#===END
