# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Rutpycaphtpy
_database_code_depnum_ccdc_archive 'CCDC 2065117'
loop_
_audit_author_name
_audit_author_address
'Michael Pfrunder'
;The University of Queensland, Queensland University of Technology
Australia
;
_audit_update_record             
;
2021-02-25 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;
_audit_creation_date             2020-06-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H33 F12 K N7 O4 P2 Ru, F6 P'
_chemical_formula_sum            'C45 H33 F18 K N7 O4 P3 Ru'
_chemical_formula_weight         1310.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru C30 H22 N4 O4 P2 F12'
_chemical_oxdiff_usercomment     'Acetonitrile and water'
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'
K K 0.2009 0.2494 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1630(5)
_cell_length_b                   11.2045(6)
_cell_length_c                   24.0190(18)
_cell_angle_alpha                89.234(5)
_cell_angle_beta                 85.686(5)
_cell_angle_gamma                79.545(5)
_cell_volume                     2418.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6018
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      29.2650
_cell_measurement_theta_min      2.7650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.17a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_av_unetI/netI     0.1005
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21954
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.123
_diffrn_reflns_theta_min         2.479
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'silicon plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Pilatus 300K'
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  81.00   0.50   90.00    --    4.93  19.00  30.00  190
  2  ω    -19.00  72.00   0.50   90.00    --   -6.80  37.00 150.00  182
  3  ω    -52.00   0.00   0.50   90.00    --   -6.80 113.00 105.00  104
  4  ω    -69.00  23.00   0.50   90.00    --    4.93 -57.00-120.00  184
  5  ω    -74.00 -11.50   0.50   90.00    --   -6.80 -77.00   0.00  125
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0236606000
_diffrn_orient_matrix_UB_12      -0.0540371000
_diffrn_orient_matrix_UB_13      0.0148588000
_diffrn_orient_matrix_UB_21      -0.0362516000
_diffrn_orient_matrix_UB_22      0.0278660000
_diffrn_orient_matrix_UB_23      0.0248304000
_diffrn_orient_matrix_UB_31      -0.0659097000
_diffrn_orient_matrix_UB_32      -0.0208625000
_diffrn_orient_matrix_UB_33      -0.0057320000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6456
_reflns_number_total             8324
_reflns_odcompleteness_completeness 98.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.17a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.17a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.17a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.912
_refine_diff_density_min         -1.545
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         8324
_refine_ls_number_restraints     851
_refine_ls_R_factor_all          0.1614
_refine_ls_R_factor_gt           0.1280
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1974P)²+66.0229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3302
_refine_ls_wR_factor_ref         0.3709
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.821(3)
 0.179(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Shared sites
{P2B, P2A}
{F6, F12A}
{F2, F11A}
{F3A, F3B}
{P1B, P1A}
{F1B, F1A}
4. Restrained distances
 F4B-F6B
 2.3 with sigma of 0.02
 F2B-F5B
 2.3 with sigma of 0.02
 F4B-F5B
 2.3 with sigma of 0.02
 F2B-F6B
 2.3 with sigma of 0.02
 F5B-F6B
 3.2 with sigma of 0.02
 F4B-F2B
 3.2 with sigma of 0.02
 P1A-F5B
 1.6 with sigma of 0.02
 P1B-F5B
 1.6 with sigma of 0.02
 P1A-F4B
 1.6 with sigma of 0.02
 P1B-F4B
 1.6 with sigma of 0.02
 F13-F18 \\sim F13-F17 \\sim F13-F14 \\sim F13-F16 \\sim F15-F18 \\sim F15-F17
\\sim F15-F14 \\sim F15-F16
 with sigma of 0.04
 P3-F13 \\sim P3-F18 \\sim P3-F15 \\sim P3-F17 \\sim P3-F14 \\sim P3-F16
 with sigma of 0.02
 F13-F15 \\sim F18-F17 \\sim F16-F14
 with sigma of 0.05
5. Uiso/Uaniso restraints and constraints
P3 \\sim F13 \\sim F18 \\sim F15 \\sim F17 \\sim F14 \\sim F16: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C1) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C39) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(N2) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C35)
\\sim Ueq, Uanis(C44) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.2
Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C37) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(N5) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.02
Uanis(C43) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(N7) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.2
Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(N3) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.02
Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(P2B) = Uanis(P2A)
Uanis(F2) = Uanis(F11A)
Uiso(F6) = Uiso(F12A)
Uanis(P1B) = Uanis(P1A)
Uanis(F3A) = Uanis(F3B)
Uiso(F1B) = Uiso(F1A)
6. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Fixed Sof: P1A(0.6667) F4A(0.6667) F6A(0.6667) F1A(0.6667) F2A(0.6667)
 F5A(0.6667) F3A(0.6667) P2A(0.5) F7A(0.5) F12A(0.5) F11A(0.5) F8A(0.5)
 F10A(0.5) P2B(0.5) F6(0.5) F2(0.5) F9B(0.5) F10B(0.5) F7B(0.5) F8B(0.5)
 F9A(0.5) F5B(0.33333) F2B(0.33333) F6B(0.33333) F4B(0.33333) F3B(0.33333)
 P1B(0.33333) F1B(0.33333)
8.a Free rotating group:
 P3(F13,F18,F15,F17,F14,F16)
8.b Aromatic/amide H refined with riding coordinates:
 C44(H44), C15(H15), C42(H42), C38(H38), C35(H35), C21(H21), C14(H14),
 C43(H43), C3(H3), C25(H25), C7(H7), C12(H12), C13(H13), C2(H2), C4(H4),
 C45(H45), C9(H9), C23(H23), C18(H18), C34(H34), C32(H32), C17(H17), C5(H5),
 C37(H37), C33(H33), C20(H20), C39(H39)
8.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.14741(14) 0.24838(10) 0.70983(6) 0.0203(4) Uani 1 1 d . . . . .
K1 K 0.4791(4) 0.2589(4) 0.04032(17) 0.0332(9) Uani 1 1 d . . . . .
P1A P 0.6243(5) 0.5323(4) 0.0920(2) 0.0363(11) Uani 0.6667 1 d . . P A 1
F4A F 0.7873(19) 0.5505(16) 0.1011(8) 0.042(4) Uiso 0.6667 1 d . . P A 1
F6A F 0.615(2) 0.6121(17) 0.0420(8) 0.049(4) Uiso 0.6667 1 d . . P A 1
F1A F 0.6965(13) 0.4163(10) 0.0544(5) 0.043(3) Uiso 0.6667 1 d . . P A 1
F2A F 0.4653(18) 0.4962(15) 0.0888(7) 0.039(4) Uiso 0.6667 1 d . . P A 1
F5A F 0.6382(19) 0.4373(15) 0.1495(7) 0.041(4) Uiso 0.6667 1 d . . P A 1
F3A F 0.5523(14) 0.6460(11) 0.1302(6) 0.061(4) Uani 0.6667 1 d . . P A 1
O3 O 0.7695(14) 0.1248(13) 0.1979(6) 0.042(3) Uani 1 1 d . . . . .
O2 O 0.2045(12) 0.3723(11) 0.0942(5) 0.033(3) Uani 1 1 d . . . . .
O1 O 0.0298(15) 0.3864(18) 0.1637(7) 0.064(5) Uani 1 1 d . . . . .
O4 O 0.6868(13) 0.1715(10) 0.1139(5) 0.031(2) Uani 1 1 d . . . . .
N5 N 0.3648(14) 0.1767(11) 0.7264(5) 0.020(2) Uani 1 1 d . U . . .
N4 N 0.4104(14) 0.2567(11) 0.1572(6) 0.023(2) Uani 1 1 d . . . . .
N7 N -0.0773(14) 0.3159(11) 0.7268(6) 0.022(2) Uani 1 1 d . U . . .
N2 N 0.1729(15) 0.2540(12) 0.6284(6) 0.023(2) Uani 1 1 d . U . . .
N6 N 0.1282(15) 0.2350(12) 0.7923(6) 0.025(2) Uani 1 1 d . . . . .
N3 N 0.0933(14) 0.0837(12) 0.6876(6) 0.023(2) Uani 1 1 d . U . . .
N1 N 0.2030(14) 0.4178(11) 0.6977(5) 0.021(2) Uani 1 1 d . U . . .
C44 C -0.3295(18) 0.3989(14) 0.7055(8) 0.030(3) Uani 1 1 d . U . . .
H44 H -0.398387 0.420111 0.678898 0.036 Uiso 1 1 calc R U . . .
C29 C 0.6670(17) 0.1624(13) 0.1676(7) 0.024(3) Uani 1 1 d . U . . .
C15 C 0.0438(17) 0.0024(13) 0.7231(7) 0.022(3) Uani 1 1 d . U . . .
H15 H 0.035933 0.015810 0.761404 0.027 Uiso 1 1 calc R U . . .
C42 C -0.2699(17) 0.3676(15) 0.7997(8) 0.030(3) Uani 1 1 d . . . . .
H42 H -0.299857 0.371304 0.837598 0.036 Uiso 1 1 calc R U . . .
C36 C 0.2464(17) 0.1840(14) 0.8202(7) 0.024(3) Uani 1 1 d . . . . .
C38 C 0.0935(18) 0.2002(14) 0.9050(7) 0.025(3) Uani 1 1 d . . . . .
H38 H 0.081964 0.186604 0.943200 0.030 Uiso 1 1 calc R U . . .
C35 C 0.4885(16) 0.1521(13) 0.6892(7) 0.019(3) Uani 1 1 d . U . . .
H35 H 0.478309 0.167822 0.651389 0.023 Uiso 1 1 calc R U . . .
C27 C 0.1601(18) 0.3595(16) 0.1454(8) 0.032(3) Uani 1 1 d . . . . .
C21 C 0.1942(19) 0.3530(14) 0.4195(7) 0.026(3) Uani 1 1 d . . . . .
H21 H 0.132845 0.419572 0.436707 0.031 Uiso 1 1 calc R U . . .
C14 C 0.0046(17) -0.1017(14) 0.7018(7) 0.024(3) Uani 1 1 d . U . . .
H14 H -0.027847 -0.157736 0.726457 0.028 Uiso 1 1 calc R U . . .
C19 C 0.3200(17) 0.2546(14) 0.3357(7) 0.025(3) Uani 1 1 d . U . . .
C16 C 0.2602(19) 0.2564(15) 0.4525(7) 0.026(3) Uani 1 1 d . U . . .
C11 C 0.1075(17) 0.0620(14) 0.6324(7) 0.024(3) Uani 1 1 d . U . . .
C43 C -0.3714(18) 0.4088(15) 0.7609(8) 0.031(3) Uani 1 1 d . U . . .
H43 H -0.468709 0.443311 0.772771 0.037 Uiso 1 1 calc R U . . .
C40 C -0.0109(16) 0.2703(14) 0.8215(7) 0.023(3) Uani 1 1 d . . . . .
C31 C 0.3813(17) 0.1551(13) 0.7813(7) 0.020(3) Uani 1 1 d . U . . .
C22 C 0.2760(16) 0.3039(13) 0.1837(7) 0.022(3) Uani 1 1 d . . . . .
C3 C 0.2877(18) 0.6367(14) 0.6706(8) 0.027(3) Uani 1 1 d . . . . .
H3 H 0.319498 0.709124 0.661291 0.033 Uiso 1 1 calc R U . . .
C24 C 0.3459(17) 0.2537(13) 0.2756(7) 0.022(3) Uani 1 1 d . . . . .
C25 C 0.4899(17) 0.2024(13) 0.2488(7) 0.024(3) Uani 1 1 d . . . . .
H25 H 0.565988 0.165433 0.270250 0.029 Uiso 1 1 calc R U . . .
C7 C 0.2452(19) 0.3562(14) 0.5459(7) 0.027(3) Uani 1 1 d . . . . .
H7 H 0.272748 0.424777 0.529098 0.032 Uiso 1 1 calc R U . . .
C6 C 0.2172(17) 0.3524(13) 0.6026(7) 0.022(3) Uani 1 1 d . . . . .
C12 C 0.0666(18) -0.0416(15) 0.6097(7) 0.027(3) Uani 1 1 d . U . . .
H12 H 0.075503 -0.054819 0.571373 0.032 Uiso 1 1 calc R U . . .
C8 C 0.233(2) 0.2576(14) 0.5137(8) 0.032(3) Uani 1 1 d . . . . .
C13 C 0.0124(18) -0.1236(15) 0.6464(7) 0.026(3) Uani 1 1 d . U . . .
H13 H -0.017803 -0.191992 0.632928 0.031 Uiso 1 1 calc R U . . .
C41 C -0.1227(17) 0.3205(14) 0.7819(7) 0.025(3) Uani 1 1 d . . . . .
C10 C 0.1584(17) 0.1573(13) 0.5969(7) 0.022(3) Uani 1 1 d . . . . .
C2 C 0.2794(18) 0.5531(14) 0.6287(7) 0.026(3) Uani 1 1 d . . . . .
H2 H 0.303904 0.569244 0.591382 0.032 Uiso 1 1 calc R U . . .
C4 C 0.2499(18) 0.6129(14) 0.7245(7) 0.027(3) Uani 1 1 d . . . . .
H4 H 0.250763 0.670044 0.752136 0.033 Uiso 1 1 calc R U . . .
C45 C -0.1752(18) 0.3547(14) 0.6893(8) 0.027(3) Uani 1 1 d . . . . .
H45 H -0.142850 0.353005 0.651658 0.033 Uiso 1 1 calc R U . . .
C9 C 0.1873(18) 0.1538(13) 0.5418(7) 0.025(3) Uani 1 1 d . . . . .
H9 H 0.178482 0.085476 0.521653 0.030 Uiso 1 1 calc R U . . .
C23 C 0.2431(18) 0.3057(14) 0.2382(7) 0.026(3) Uani 1 1 d . . . . .
H23 H 0.148537 0.342756 0.252127 0.032 Uiso 1 1 calc R U . . .
C18 C 0.3861(19) 0.1581(14) 0.3689(7) 0.029(3) Uani 1 1 d . . . . .
H18 H 0.449446 0.092258 0.351838 0.034 Uiso 1 1 calc R U . . .
C1 C 0.2337(16) 0.4462(13) 0.6444(7) 0.021(3) Uani 1 1 d . U . . .
C34 C 0.6259(17) 0.1050(13) 0.7066(8) 0.026(3) Uani 1 1 d . U . . .
H34 H 0.708008 0.088159 0.680886 0.031 Uiso 1 1 calc R U . . .
C32 C 0.5240(18) 0.1069(15) 0.7996(8) 0.032(3) Uani 1 1 d . . . . .
H32 H 0.536021 0.091968 0.837342 0.038 Uiso 1 1 calc R U . . .
C17 C 0.359(2) 0.1593(16) 0.4264(8) 0.036(4) Uani 1 1 d . . . . .
H17 H 0.405587 0.095762 0.447699 0.043 Uiso 1 1 calc R U . . .
C5 C 0.2090(17) 0.5001(14) 0.7382(7) 0.025(3) Uani 1 1 d . . . . .
H5 H 0.185909 0.481774 0.775290 0.030 Uiso 1 1 calc R U . . .
C37 C 0.2323(16) 0.1678(14) 0.8759(7) 0.023(3) Uani 1 1 d . U . . .
H37 H 0.315030 0.135157 0.894957 0.028 Uiso 1 1 calc R U . . .
C33 C 0.6415(19) 0.0830(14) 0.7618(8) 0.030(3) Uani 1 1 d . . . . .
H33 H 0.734898 0.050990 0.773703 0.036 Uiso 1 1 calc R U . . .
C20 C 0.2182(19) 0.3509(14) 0.3631(7) 0.027(3) Uani 1 1 d . U . . .
H20 H 0.167628 0.413093 0.342092 0.033 Uiso 1 1 calc R U . . .
C39 C -0.0282(18) 0.2534(15) 0.8758(7) 0.029(3) Uani 1 1 d . U . . .
H39 H -0.121249 0.276858 0.894635 0.035 Uiso 1 1 calc R U . . .
C30 C 0.8417(19) 0.1408(18) 0.0906(8) 0.036(4) Uani 1 1 d . . . . .
H30A H 0.874385 0.054474 0.092023 0.054 Uiso 1 1 calc R U . . .
H30B H 0.903637 0.180000 0.112126 0.054 Uiso 1 1 calc R U . . .
H30C H 0.848532 0.167787 0.052589 0.054 Uiso 1 1 calc R U . . .
C26 C 0.5140(18) 0.2080(14) 0.1929(7) 0.027(3) Uani 1 1 d . . . . .
C28 C 0.090(2) 0.423(2) 0.0571(8) 0.042(5) Uani 1 1 d . . . . .
H28A H 0.135668 0.442522 0.021803 0.063 Uiso 1 1 calc R U . . .
H28B H 0.030361 0.495073 0.073586 0.063 Uiso 1 1 calc R U . . .
H28C H 0.027387 0.364405 0.051709 0.063 Uiso 1 1 calc R U . . .
P2A P 0.7310(5) 0.0009(4) -0.0602(2) 0.0307(10) Uani 0.5 1 d . . P A 1
F7A F 0.662(3) 0.023(2) 0.0080(9) 0.042(5) Uiso 0.5 1 d . . P A 1
F12A F 0.8805(12) 0.0308(10) -0.0401(5) 0.040(3) Uiso 0.5 1 d . . P A 1
F11A F 0.5775(11) -0.0297(9) -0.0790(6) 0.046(3) Uani 0.5 1 d . . P A 1
F8A F 0.658(2) 0.145(2) -0.0658(9) 0.042(5) Uiso 0.5 1 d . . P A 1
F10A F 0.790(3) -0.133(2) -0.0450(11) 0.050(6) Uiso 0.5 1 d . . P A 1
P2B P 0.7310(5) 0.0009(4) -0.0602(2) 0.0307(10) Uani 0.5 1 d . . P A 2
F6 F 0.8805(12) 0.0308(10) -0.0401(5) 0.040(3) Uiso 0.5 1 d . . P A 2
F2 F 0.5775(11) -0.0297(9) -0.0790(6) 0.046(3) Uani 0.5 1 d . . P A 2
F9B F 0.825(3) -0.107(2) -0.1050(10) 0.051(6) Uiso 0.5 1 d . . P A 2
F10B F 0.721(3) -0.105(2) -0.0165(10) 0.042(5) Uiso 0.5 1 d . . P A 2
F7B F 0.641(2) 0.099(2) -0.0240(9) 0.040(5) Uiso 0.5 1 d . . P A 2
F8B F 0.747(3) 0.092(2) -0.1119(10) 0.050(6) Uiso 0.5 1 d . . P A 2
F9A F 0.787(3) -0.005(2) -0.1195(9) 0.042(5) Uiso 0.5 1 d . . P A 1
P3 P 0.2787(6) 0.7464(4) 0.4686(3) 0.0527(15) Uani 1 1 d DG U . . .
F13 F 0.1640(16) 0.7705(16) 0.5251(5) 0.203(11) Uani 1 1 d DG U . . .
F18 F 0.1699(15) 0.8531(12) 0.4357(7) 0.212(12) Uani 1 1 d DG U . . .
F15 F 0.3933(16) 0.7223(16) 0.4122(5) 0.174(10) Uani 1 1 d DG U . . .
F17 F 0.3874(14) 0.6397(12) 0.5015(7) 0.153(9) Uani 1 1 d DG U . . .
F14 F 0.3712(17) 0.8481(12) 0.4898(8) 0.213(12) Uani 1 1 d DG U . . .
F16 F 0.1861(17) 0.6447(12) 0.4474(7) 0.149(9) Uani 1 1 d DG U . . .
F5B F 0.535(3) 0.462(3) 0.1313(11) 0.052(9) Uiso 0.3333 1 d D . P A 2
F2B F 0.481(3) 0.557(4) 0.0487(13) 0.069(12) Uiso 0.3333 1 d D . P A 2
F6B F 0.698(3) 0.630(2) 0.0453(9) 0.028(6) Uiso 0.3333 1 d D . P A 2
F4B F 0.757(2) 0.536(3) 0.1277(10) 0.032(7) Uiso 0.3333 1 d D . P A 2
F3B F 0.5523(14) 0.6460(11) 0.1302(6) 0.061(4) Uani 0.3333 1 d . . P A 2
P1B P 0.6243(5) 0.5323(4) 0.0920(2) 0.0363(11) Uani 0.3333 1 d D . P A 2
F1B F 0.6965(13) 0.4163(10) 0.0544(5) 0.043(3) Uiso 0.3333 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N5 2.073(12) . ?
Ru1 N7 2.072(13) . ?
Ru1 N2 1.953(14) . ?
Ru1 N6 1.981(14) . ?
Ru1 N3 2.082(13) . ?
Ru1 N1 2.064(13) . ?
K1 F6A 2.543(19) 2_665 ?
K1 F1A 2.930(12) . ?
K1 F2A 2.895(17) . ?
K1 O2 2.831(12) . ?
K1 O4 2.735(12) . ?
K1 N4 2.831(15) . ?
K1 F7A 2.94(2) . ?
K1 F11A 2.842(12) 2_655 ?
K1 F10B 2.83(2) 2_655 ?
K1 F7B 2.56(2) . ?
K1 F6B 2.85(2) 2_665 ?
K1 F1B 2.930(12) . ?
P1A F4A 1.575(17) . ?
P1A F6A 1.487(19) . ?
P1A F1A 1.604(12) . ?
P1A F2A 1.589(17) . ?
P1A F5A 1.732(18) . ?
P1A F3A 1.592(12) . ?
O3 C29 1.24(2) . ?
O2 C27 1.28(2) . ?
O2 C28 1.459(19) . ?
O1 C27 1.23(2) . ?
O4 C29 1.30(2) . ?
O4 C30 1.47(2) . ?
N5 C35 1.379(19) . ?
N5 C31 1.35(2) . ?
N4 C22 1.36(2) . ?
N4 C26 1.36(2) . ?
N7 C41 1.36(2) . ?
N7 C45 1.33(2) . ?
N2 C6 1.37(2) . ?
N2 C10 1.36(2) . ?
N6 C36 1.35(2) . ?
N6 C40 1.40(2) . ?
N3 C15 1.35(2) . ?
N3 C11 1.34(2) . ?
N1 C1 1.34(2) . ?
N1 C5 1.36(2) . ?
C44 H44 0.9300 . ?
C44 C43 1.36(3) . ?
C44 C45 1.44(2) . ?
C29 C26 1.49(2) . ?
C15 H15 0.9300 . ?
C15 C14 1.40(2) . ?
C42 H42 0.9300 . ?
C42 C43 1.38(3) . ?
C42 C41 1.39(2) . ?
C36 C31 1.48(2) . ?
C36 C37 1.35(2) . ?
C38 H38 0.9300 . ?
C38 C37 1.39(2) . ?
C38 C39 1.40(2) . ?
C35 H35 0.9300 . ?
C35 C34 1.37(2) . ?
C27 C22 1.50(2) . ?
C21 H21 0.9300 . ?
C21 C16 1.41(2) . ?
C21 C20 1.36(2) . ?
C14 H14 0.9300 . ?
C14 C13 1.35(2) . ?
C19 C24 1.44(2) . ?
C19 C18 1.41(2) . ?
C19 C20 1.42(2) . ?
C16 C8 1.47(3) . ?
C16 C17 1.40(2) . ?
C11 C12 1.41(2) . ?
C11 C10 1.48(2) . ?
C43 H43 0.9300 . ?
C40 C41 1.48(2) . ?
C40 C39 1.32(2) . ?
C31 C32 1.42(2) . ?
C22 C23 1.32(2) . ?
C3 H3 0.9300 . ?
C3 C2 1.40(2) . ?
C3 C4 1.35(3) . ?
C24 C25 1.45(2) . ?
C24 C23 1.40(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.35(2) . ?
C7 H7 0.9300 . ?
C7 C6 1.37(2) . ?
C7 C8 1.38(2) . ?
C6 C1 1.50(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.39(2) . ?
C8 C9 1.45(2) . ?
C13 H13 0.9300 . ?
C10 C9 1.33(2) . ?
C2 H2 0.9300 . ?
C2 C1 1.38(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.41(2) . ?
C45 H45 0.9300 . ?
C9 H9 0.9300 . ?
C23 H23 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.39(3) . ?
C34 H34 0.9300 . ?
C34 C33 1.36(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.34(3) . ?
C17 H17 0.9300 . ?
C5 H5 0.9300 . ?
C37 H37 0.9300 . ?
C33 H33 0.9300 . ?
C20 H20 0.9300 . ?
C39 H39 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
P2A F7A 1.72(2) . ?
P2A F12A 1.579(12) . ?
P2A F11A 1.604(10) . ?
P2A F8A 1.64(2) . ?
P2A F10A 1.55(3) . ?
P2A F9A 1.48(2) . ?
P2B F6 1.579(12) . ?
P2B F2 1.604(10) . ?
P2B F9B 1.69(3) . ?
P2B F10B 1.59(2) . ?
P2B F7B 1.50(2) . ?
P2B F8B 1.61(3) . ?
P3 F13 1.6460 . ?
P3 F18 1.6451 . ?
P3 F15 1.6450 . ?
P3 F17 1.6462 . ?
P3 F14 1.6457 . ?
P3 F16 1.6457 . ?
F5B P1B 1.512(15) . ?
F2B P1B 1.72(2) . ?
F6B P1B 1.742(18) . ?
F4B P1B 1.544(15) . ?
F3B P1B 1.592(12) . ?
P1B F1B 1.604(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Ru1 N3 95.5(5) . . ?
N7 Ru1 N5 157.6(5) . . ?
N7 Ru1 N3 88.9(5) . . ?
N2 Ru1 N5 99.1(5) . . ?
N2 Ru1 N7 103.3(5) . . ?
N2 Ru1 N6 177.2(5) . . ?
N2 Ru1 N3 78.1(5) . . ?
N2 Ru1 N1 79.1(5) . . ?
N6 Ru1 N5 78.8(5) . . ?
N6 Ru1 N7 78.8(5) . . ?
N6 Ru1 N3 100.3(5) . . ?
N6 Ru1 N1 102.6(5) . . ?
N1 Ru1 N5 90.4(5) . . ?
N1 Ru1 N7 94.0(5) . . ?
N1 Ru1 N3 157.1(5) . . ?
F6A K1 F1A 89.7(5) 2_665 . ?
F6A K1 F2A 81.5(5) 2_665 . ?
F6A K1 O2 83.0(5) 2_665 . ?
F6A K1 O4 153.7(6) 2_665 . ?
F6A K1 N4 136.6(5) 2_665 . ?
F6A K1 F7A 113.8(6) 2_665 . ?
F6A K1 F11A 130.9(5) 2_665 2_655 ?
F6A K1 F10B 87.1(7) 2_665 2_655 ?
F6A K1 F6B 16.4(5) 2_665 2_665 ?
F1A K1 F7A 104.2(5) . . ?
F2A K1 F1A 45.4(4) . . ?
F2A K1 F7A 147.6(6) . . ?
O2 K1 F1A 107.7(4) . . ?
O2 K1 F2A 62.4(4) . . ?
O2 K1 F7A 144.0(5) . . ?
O2 K1 F11A 89.7(4) . 2_655 ?
O2 K1 F6B 73.6(6) . 2_665 ?
O2 K1 F1B 107.7(4) . . ?
O4 K1 F1A 65.9(4) . . ?
O4 K1 F2A 87.5(4) . . ?
O4 K1 O2 112.8(4) . . ?
O4 K1 N4 57.4(4) . . ?
O4 K1 F7A 66.1(5) . . ?
O4 K1 F11A 72.3(4) . 2_655 ?
O4 K1 F10B 116.5(6) . 2_655 ?
O4 K1 F6B 170.1(5) . 2_665 ?
O4 K1 F1B 65.9(4) . . ?
N4 K1 F1A 90.6(4) . . ?
N4 K1 F2A 68.5(4) . . ?
N4 K1 O2 55.8(4) . . ?
N4 K1 F7A 108.1(5) . . ?
N4 K1 F11A 67.8(4) . 2_655 ?
N4 K1 F6B 129.4(6) . 2_665 ?
N4 K1 F1B 90.6(4) . . ?
F11A K1 F1A 138.2(3) 2_655 . ?
F11A K1 F2A 136.2(4) 2_655 . ?
F11A K1 F7A 54.9(5) 2_655 . ?
F11A K1 F6B 116.2(5) 2_655 2_665 ?
F10B K1 O2 75.9(6) 2_655 . ?
F10B K1 N4 94.5(6) 2_655 . ?
F10B K1 F6B 71.9(7) 2_655 2_665 ?
F10B K1 F1B 174.9(6) 2_655 . ?
F7B K1 O2 153.2(6) . . ?
F7B K1 O4 82.4(6) . . ?
F7B K1 N4 130.5(6) . . ?
F7B K1 F6B 94.8(8) . 2_665 ?
F7B K1 F1B 98.7(6) . . ?
F6B K1 F1B 105.2(5) 2_665 . ?
F4A P1A K1 131.0(7) . . ?
F4A P1A F1A 87.7(8) . . ?
F4A P1A F2A 171.2(10) . . ?
F4A P1A F5A 86.8(9) . . ?
F4A P1A F3A 92.4(8) . . ?
F6A P1A K1 101.7(8) . . ?
F6A P1A F4A 92.5(10) . . ?
F6A P1A F1A 91.2(8) . . ?
F6A P1A F2A 95.9(10) . . ?
F6A P1A F5A 178.7(10) . . ?
F6A P1A F3A 89.7(9) . . ?
F1A P1A K1 45.9(4) . . ?
F1A P1A F5A 87.7(7) . . ?
F2A P1A K1 44.3(6) . . ?
F2A P1A F1A 89.4(7) . . ?
F2A P1A F5A 84.7(8) . . ?
F2A P1A F3A 90.4(8) . . ?
F5A P1A K1 78.0(6) . . ?
F3A P1A K1 133.7(5) . . ?
F3A P1A F1A 179.0(8) . . ?
F3A P1A F5A 91.4(8) . . ?
P1A F6A K1 163.3(12) . 2_665 ?
P1A F1A K1 111.0(6) . . ?
P1A F2A K1 113.2(8) . . ?
C27 O2 K1 126.3(9) . . ?
C27 O2 C28 116.1(14) . . ?
C28 O2 K1 115.5(11) . . ?
C29 O4 K1 127.8(9) . . ?
C29 O4 C30 115.5(13) . . ?
C30 O4 K1 116.5(10) . . ?
C35 N5 Ru1 128.2(10) . . ?
C31 N5 Ru1 113.0(9) . . ?
C31 N5 C35 118.8(13) . . ?
C22 N4 K1 125.2(10) . . ?
C26 N4 K1 121.6(10) . . ?
C26 N4 C22 113.2(14) . . ?
C41 N7 Ru1 114.3(10) . . ?
C45 N7 Ru1 126.2(11) . . ?
C45 N7 C41 119.6(14) . . ?
C6 N2 Ru1 119.9(10) . . ?
C10 N2 Ru1 120.9(11) . . ?
C10 N2 C6 119.0(14) . . ?
C36 N6 Ru1 120.3(11) . . ?
C36 N6 C40 119.6(14) . . ?
C40 N6 Ru1 119.9(11) . . ?
C15 N3 Ru1 126.0(11) . . ?
C11 N3 Ru1 114.2(10) . . ?
C11 N3 C15 119.7(13) . . ?
C1 N1 Ru1 114.8(10) . . ?
C1 N1 C5 119.0(14) . . ?
C5 N1 Ru1 126.2(11) . . ?
C43 C44 H44 121.1 . . ?
C43 C44 C45 117.8(17) . . ?
C45 C44 H44 121.1 . . ?
O3 C29 O4 123.2(15) . . ?
O3 C29 C26 120.2(15) . . ?
O4 C29 C26 116.5(14) . . ?
N3 C15 H15 120.2 . . ?
N3 C15 C14 119.6(14) . . ?
C14 C15 H15 120.2 . . ?
C43 C42 H42 120.1 . . ?
C43 C42 C41 119.9(17) . . ?
C41 C42 H42 120.1 . . ?
N6 C36 C31 110.3(14) . . ?
C37 C36 N6 120.7(14) . . ?
C37 C36 C31 128.9(14) . . ?
C37 C38 H38 120.5 . . ?
C37 C38 C39 119.0(16) . . ?
C39 C38 H38 120.5 . . ?
N5 C35 H35 119.3 . . ?
C34 C35 N5 121.4(15) . . ?
C34 C35 H35 119.3 . . ?
O2 C27 C22 116.8(14) . . ?
O1 C27 O2 123.7(15) . . ?
O1 C27 C22 119.5(17) . . ?
C16 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C16 121.3(15) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 C15 122.0(15) . . ?
C13 C14 H14 119.0 . . ?
C18 C19 C24 121.9(14) . . ?
C18 C19 C20 117.6(15) . . ?
C20 C19 C24 120.4(14) . . ?
C21 C16 C8 121.4(15) . . ?
C17 C16 C21 118.9(16) . . ?
C17 C16 C8 119.6(16) . . ?
N3 C11 C12 121.8(15) . . ?
N3 C11 C10 115.8(14) . . ?
C12 C11 C10 122.3(15) . . ?
C44 C43 C42 120.2(16) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
N6 C40 C41 109.6(14) . . ?
C39 C40 N6 120.8(15) . . ?
C39 C40 C41 129.5(15) . . ?
N5 C31 C36 117.4(13) . . ?
N5 C31 C32 120.0(14) . . ?
C32 C31 C36 122.6(15) . . ?
N4 C22 C27 114.4(15) . . ?
C23 C22 N4 125.9(14) . . ?
C23 C22 C27 119.7(14) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C4 C3 C2 120.5(15) . . ?
C19 C24 C25 121.0(14) . . ?
C23 C24 C19 125.5(14) . . ?
C23 C24 C25 113.4(14) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.1(14) . . ?
C26 C25 H25 120.0 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.9(15) . . ?
C8 C7 H7 120.1 . . ?
N2 C6 C1 110.9(14) . . ?
C7 C6 N2 121.5(14) . . ?
C7 C6 C1 127.6(14) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 C11 118.2(16) . . ?
C13 C12 H12 120.9 . . ?
C7 C8 C16 122.5(15) . . ?
C7 C8 C9 117.9(16) . . ?
C9 C8 C16 119.6(14) . . ?
C14 C13 C12 118.7(15) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
N7 C41 C42 120.6(15) . . ?
N7 C41 C40 117.2(13) . . ?
C42 C41 C40 122.2(16) . . ?
N2 C10 C11 110.7(14) . . ?
C9 C10 N2 122.7(15) . . ?
C9 C10 C11 126.7(14) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 C3 117.8(16) . . ?
C1 C2 H2 121.1 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 118.9(15) . . ?
C5 C4 H4 120.5 . . ?
N7 C45 C44 121.8(17) . . ?
N7 C45 H45 119.1 . . ?
C44 C45 H45 119.1 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.1(14) . . ?
C10 C9 H9 120.5 . . ?
C22 C23 C24 122.1(15) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C19 C18 H18 119.4 . . ?
C17 C18 C19 121.3(15) . . ?
C17 C18 H18 119.4 . . ?
N1 C1 C6 115.3(13) . . ?
N1 C1 C2 122.8(14) . . ?
C2 C1 C6 121.9(15) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 C35 119.5(15) . . ?
C33 C34 H34 120.3 . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.3(17) . . ?
C33 C32 H32 120.4 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 119.9(16) . . ?
C18 C17 H17 120.0 . . ?
N1 C5 C4 120.8(16) . . ?
N1 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C36 C37 C38 119.9(15) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C34 C33 H33 119.5 . . ?
C32 C33 C34 121.1(16) . . ?
C32 C33 H33 119.5 . . ?
C21 C20 C19 120.8(15) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.9(15) . . ?
C40 C39 H39 120.1 . . ?
O4 C30 H30A 109.5 . . ?
O4 C30 H30B 109.5 . . ?
O4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C26 C29 116.6(15) . . ?
C25 C26 N4 125.2(15) . . ?
C25 C26 C29 118.1(14) . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
F7A P2A K1 79.3(8) . 2_655 ?
F12A P2A K1 135.6(5) . 2_655 ?
F12A P2A F7A 86.1(9) . . ?
F12A P2A F11A 178.6(7) . . ?
F12A P2A F8A 92.4(9) . . ?
F11A P2A K1 43.7(4) . 2_655 ?
F11A P2A F7A 92.5(9) . . ?
F11A P2A F8A 87.7(9) . . ?
F8A P2A K1 126.4(8) . 2_655 ?
F8A P2A F7A 82.9(11) . . ?
F10A P2A K1 50.8(10) . 2_655 ?
F10A P2A F7A 87.9(13) . . ?
F10A P2A F12A 87.3(10) . . ?
F10A P2A F11A 92.4(10) . . ?
F10A P2A F8A 170.8(13) . . ?
F9A P2A K1 105.0(9) . 2_655 ?
F9A P2A F7A 174.5(12) . . ?
F9A P2A F12A 93.0(10) . . ?
F9A P2A F11A 88.4(10) . . ?
F9A P2A F8A 91.7(12) . . ?
F9A P2A F10A 97.5(14) . . ?
P2A F7A K1 118.7(11) . . ?
P2A F11A K1 113.4(5) . 2_655 ?
P2A F8A K1 114.7(11) . . ?
P2A F10A K1 105.9(12) . 2_655 ?
F6 P2B F2 178.6(7) . . ?
F6 P2B F9B 91.8(10) . . ?
F6 P2B F10B 94.9(9) . . ?
F6 P2B F8B 88.0(10) . . ?
F2 P2B F9B 89.2(10) . . ?
F2 P2B F8B 93.1(10) . . ?
F10B P2B F2 84.0(10) . . ?
F10B P2B F9B 87.1(12) . . ?
F10B P2B F8B 170.8(13) . . ?
F7B P2B F6 91.1(10) . . ?
F7B P2B F2 88.0(10) . . ?
F7B P2B F9B 175.8(12) . . ?
F7B P2B F10B 95.7(13) . . ?
F7B P2B F8B 92.9(13) . . ?
F8B P2B F9B 84.2(12) . . ?
P2B F7B K1 176.8(14) . . ?
F13 P3 F17 90.0 . . ?
F18 P3 F13 90.0 . . ?
F18 P3 F17 180.0 . . ?
F18 P3 F14 90.0 . . ?
F18 P3 F16 90.0 . . ?
F15 P3 F13 180.0 . . ?
F15 P3 F18 90.0 . . ?
F15 P3 F17 90.0 . . ?
F15 P3 F14 90.0 . . ?
F15 P3 F16 90.0 . . ?
F14 P3 F13 90.0 . . ?
F14 P3 F17 90.0 . . ?
F16 P3 F13 90.0 . . ?
F16 P3 F17 90.0 . . ?
F16 P3 F14 180.0 . . ?
P1B F5B K1 97.5(14) . . ?
K1 F2B K1 131.1(12) 2_665 . ?
P1B F2B K1 91.7(15) . . ?
F5B P1B K1 59.3(13) . . ?
F5B P1B F2B 90.0(10) . . ?
F5B P1B F6B 170.1(15) . . ?
F5B P1B F4B 99.1(11) . . ?
F5B P1B F3B 85.1(15) . . ?
F5B P1B F1B 94.0(15) . . ?
F2B P1B K1 61.6(13) . . ?
F2B P1B F6B 82.3(9) . . ?
F6B P1B K1 121.0(9) . . ?
F4B P1B K1 129.3(11) . . ?
F4B P1B F2B 168.6(15) . . ?
F4B P1B F6B 87.9(9) . . ?
F4B P1B F3B 81.3(13) . . ?
F4B P1B F1B 98.4(12) . . ?
F3B P1B K1 133.7(5) . . ?
F3B P1B F2B 92.6(16) . . ?
F3B P1B F6B 89.1(11) . . ?
F3B P1B F1B 179.0(8) . . ?
F1B P1B K1 45.9(4) . . ?
F1B P1B F2B 87.8(16) . . ?
F1B P1B F6B 91.8(10) . . ?
P1B F1B K1 111.0(6) . . ?

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
Ru1 N5 C35 C34 179.6(10) . . . . ?
Ru1 N5 C31 C36 0.4(16) . . . . ?
Ru1 N5 C31 C32 -179.4(11) . . . . ?
Ru1 N7 C41 C42 177.9(12) . . . . ?
Ru1 N7 C41 C40 -3.9(17) . . . . ?
Ru1 N7 C45 C44 179.4(11) . . . . ?
Ru1 N2 C6 C7 175.8(12) . . . . ?
Ru1 N2 C6 C1 -2.2(17) . . . . ?
Ru1 N2 C10 C11 6.0(17) . . . . ?
Ru1 N2 C10 C9 -174.1(12) . . . . ?
Ru1 N6 C36 C31 5.2(18) . . . . ?
Ru1 N6 C36 C37 -176.0(12) . . . . ?
Ru1 N6 C40 C41 -3.2(17) . . . . ?
Ru1 N6 C40 C39 174.7(12) . . . . ?
Ru1 N3 C15 C14 176.7(11) . . . . ?
Ru1 N3 C11 C12 -175.9(12) . . . . ?
Ru1 N3 C11 C10 0.0(17) . . . . ?
Ru1 N1 C1 C6 2.1(16) . . . . ?
Ru1 N1 C1 C2 -177.0(12) . . . . ?
Ru1 N1 C5 C4 179.5(11) . . . . ?
K1 P1A F6A K1 56(4) . . . 2_665 ?
K1 O2 C27 O1 -162.2(16) . . . . ?
K1 O2 C27 C22 15(2) . . . . ?
K1 O4 C29 O3 -177.7(12) . . . . ?
K1 O4 C29 C26 -2(2) . . . . ?
K1 N4 C22 C27 0.2(18) . . . . ?
K1 N4 C22 C23 -178.6(12) . . . . ?
K1 N4 C26 C29 3.3(19) . . . . ?
K1 N4 C26 C25 -179.3(12) . . . . ?
K1 P2A F7A K1 -123.7(10) 2_655 . . . ?
K1 P2A F8A K1 66.1(12) 2_655 . . . ?
K1 F5B P1B F2B 56.4(17) . . . . ?
K1 F5B P1B F4B -130.6(13) . . . . ?
K1 F5B P1B F3B 149.1(10) . . . . ?
K1 F5B P1B F1B -31.4(9) . . . . ?
K1 F2B P1B K1 -136(2) 2_665 . . . ?
K1 F2B P1B F5B -54.5(16) . . . . ?
K1 F2B P1B F5B 169(2) 2_665 . . . ?
K1 F2B P1B F6B 131.6(12) . . . . ?
K1 F2B P1B F6B -4.9(17) 2_665 . . . ?
K1 F2B P1B F4B 27(10) 2_665 . . . ?
K1 F2B P1B F4B 163(8) . . . . ?
K1 F2B P1B F3B 83.9(16) 2_665 . . . ?
K1 F2B P1B F3B -139.6(8) . . . . ?
K1 F2B P1B F1B 39.5(8) . . . . ?
K1 F2B P1B F1B -97.0(16) 2_665 . . . ?
K1 F6B P1B K1 55.5(15) 2_665 . . . ?
K1 F6B P1B F2B 5.4(18) 2_665 . . . ?
K1 F6B P1B F4B -168.7(16) 2_665 . . . ?
K1 F6B P1B F3B -87.4(13) 2_665 . . . ?
K1 F6B P1B F1B 92.9(12) 2_665 . . . ?
F4A P1A F6A K1 -171(4) . . . 2_665 ?
F4A P1A F1A K1 162.4(8) . . . . ?
F6A P1A F1A K1 -105.2(9) . . . . ?
F6A P1A F2A K1 100.7(9) . . . . ?
F1A P1A F6A K1 101(4) . . . 2_665 ?
F1A P1A F2A K1 9.6(8) . . . . ?
F2A P1A F6A K1 12(4) . . . 2_665 ?
F2A P1A F1A K1 -9.3(8) . . . . ?
F5A P1A F1A K1 75.4(7) . . . . ?
F5A P1A F2A K1 -78.2(8) . . . . ?
F3A P1A F6A K1 -79(4) . . . 2_665 ?
F3A P1A F2A K1 -169.5(9) . . . . ?
O3 C29 C26 N4 174.9(15) . . . . ?
O3 C29 C26 C25 -3(2) . . . . ?
O2 C27 C22 N4 -10(2) . . . . ?
O2 C27 C22 C23 169.3(16) . . . . ?
O1 C27 C22 N4 168.1(18) . . . . ?
O1 C27 C22 C23 -13(3) . . . . ?
O4 C29 C26 N4 -1(2) . . . . ?
O4 C29 C26 C25 -178.6(14) . . . . ?
N5 C35 C34 C33 -1(2) . . . . ?
N5 C31 C32 C33 0(2) . . . . ?
N4 C22 C23 C24 -2(3) . . . . ?
N2 C6 C1 N1 -0.1(18) . . . . ?
N2 C6 C1 C2 179.1(14) . . . . ?
N2 C10 C9 C8 -1(2) . . . . ?
N6 C36 C31 N5 -3.4(19) . . . . ?
N6 C36 C31 C32 176.4(14) . . . . ?
N6 C36 C37 C38 2(2) . . . . ?
N6 C40 C41 N7 4.6(19) . . . . ?
N6 C40 C41 C42 -177.3(15) . . . . ?
N6 C40 C39 C38 0(2) . . . . ?
N3 C15 C14 C13 -1(2) . . . . ?
N3 C11 C12 C13 -1(2) . . . . ?
N3 C11 C10 N2 -3.6(19) . . . . ?
N3 C11 C10 C9 176.6(15) . . . . ?
C15 N3 C11 C12 3(2) . . . . ?
C15 N3 C11 C10 178.4(13) . . . . ?
C15 C14 C13 C12 2(2) . . . . ?
C36 N6 C40 C41 -178.6(13) . . . . ?
C36 N6 C40 C39 -1(2) . . . . ?
C36 C31 C32 C33 -179.9(15) . . . . ?
C35 N5 C31 C36 179.3(13) . . . . ?
C35 N5 C31 C32 -1(2) . . . . ?
C35 C34 C33 C32 0(2) . . . . ?
C27 C22 C23 C24 179.0(15) . . . . ?
C21 C16 C8 C7 -49(3) . . . . ?
C21 C16 C8 C9 129.4(18) . . . . ?
C21 C16 C17 C18 -2(3) . . . . ?
C19 C24 C25 C26 -176.6(15) . . . . ?
C19 C24 C23 C22 178.3(15) . . . . ?
C19 C18 C17 C16 2(3) . . . . ?
C16 C21 C20 C19 -5(3) . . . . ?
C16 C8 C9 C10 -178.0(16) . . . . ?
C11 N3 C15 C14 -2(2) . . . . ?
C11 C12 C13 C14 -1(2) . . . . ?
C11 C10 C9 C8 178.3(16) . . . . ?
C43 C44 C45 N7 5(2) . . . . ?
C43 C42 C41 N7 1(2) . . . . ?
C43 C42 C41 C40 -177.3(15) . . . . ?
C40 N6 C36 C31 -179.5(13) . . . . ?
C40 N6 C36 C37 -1(2) . . . . ?
C31 N5 C35 C34 1(2) . . . . ?
C31 C36 C37 C38 -179.2(15) . . . . ?
C31 C32 C33 C34 0(2) . . . . ?
C22 N4 C26 C29 -175.8(13) . . . . ?
C22 N4 C26 C25 2(2) . . . . ?
C3 C2 C1 N1 -3(2) . . . . ?
C3 C2 C1 C6 178.3(14) . . . . ?
C3 C4 C5 N1 -2(2) . . . . ?
C24 C19 C18 C17 -179.1(16) . . . . ?
C24 C19 C20 C21 -179.5(15) . . . . ?
C24 C25 C26 N4 -2(3) . . . . ?
C24 C25 C26 C29 175.5(14) . . . . ?
C25 C24 C23 C22 2(2) . . . . ?
C7 C6 C1 N1 -177.9(15) . . . . ?
C7 C6 C1 C2 1(2) . . . . ?
C7 C8 C9 C10 1(2) . . . . ?
C6 N2 C10 C11 -179.1(13) . . . . ?
C6 N2 C10 C9 1(2) . . . . ?
C6 C7 C8 C16 179.5(16) . . . . ?
C6 C7 C8 C9 1(3) . . . . ?
C12 C11 C10 N2 172.3(14) . . . . ?
C12 C11 C10 C9 -8(2) . . . . ?
C8 C16 C17 C18 -179.4(16) . . . . ?
C8 C7 C6 N2 -2(2) . . . . ?
C8 C7 C6 C1 176.0(16) . . . . ?
C41 N7 C45 C44 -1(2) . . . . ?
C41 C42 C43 C44 3(3) . . . . ?
C41 C40 C39 C38 177.9(15) . . . . ?
C10 N2 C6 C7 1(2) . . . . ?
C10 N2 C6 C1 -177.2(13) . . . . ?
C10 C11 C12 C13 -176.7(14) . . . . ?
C2 C3 C4 C5 3(2) . . . . ?
C4 C3 C2 C1 -1(2) . . . . ?
C45 N7 C41 C42 -1(2) . . . . ?
C45 N7 C41 C40 176.8(14) . . . . ?
C45 C44 C43 C42 -5(2) . . . . ?
C23 C24 C25 C26 0(2) . . . . ?
C18 C19 C24 C25 -36(2) . . . . ?
C18 C19 C24 C23 147.3(17) . . . . ?
C18 C19 C20 C21 4(2) . . . . ?
C1 N1 C5 C4 -1(2) . . . . ?
C17 C16 C8 C7 128(2) . . . . ?
C17 C16 C8 C9 -53(2) . . . . ?
C5 N1 C1 C6 -177.2(13) . . . . ?
C5 N1 C1 C2 4(2) . . . . ?
C37 C36 C31 N5 177.9(15) . . . . ?
C37 C36 C31 C32 -2(3) . . . . ?
C37 C38 C39 C40 1(2) . . . . ?
C20 C21 C16 C8 -179.1(16) . . . . ?
C20 C21 C16 C17 3(3) . . . . ?
C20 C19 C24 C25 147.6(16) . . . . ?
C20 C19 C24 C23 -29(2) . . . . ?
C20 C19 C18 C17 -3(2) . . . . ?
C39 C38 C37 C36 -2(2) . . . . ?
C39 C40 C41 N7 -173.2(16) . . . . ?
C39 C40 C41 C42 5(3) . . . . ?
C30 O4 C29 O3 -3(2) . . . . ?
C30 O4 C29 C26 172.4(14) . . . . ?
C26 N4 C22 C27 179.3(14) . . . . ?
C26 N4 C22 C23 0(2) . . . . ?
C28 O2 C27 O1 0(3) . . . . ?
C28 O2 C27 C22 178.1(15) . . . . ?
F7A P2A F11A K1 -71.7(9) . . . 2_655 ?
F7A P2A F8A K1 -5.0(11) . . . . ?
F7A P2A F10A K1 77.9(11) . . . 2_655 ?
F12A P2A F7A K1 98.4(10) . . . . ?
F12A P2A F8A K1 -90.8(10) . . . . ?
F12A P2A F10A K1 164.1(9) . . . 2_655 ?
F11A P2A F7A K1 -81.9(10) . . . . ?
F11A P2A F8A K1 87.7(10) . . . . ?
F11A P2A F10A K1 -14.5(10) . . . 2_655 ?
F8A P2A F7A K1 5.5(12) . . . . ?
F8A P2A F11A K1 -154.5(9) . . . 2_655 ?
F10A P2A F7A K1 -174.2(13) . . . . ?
F10A P2A F11A K1 16.3(11) . . . 2_655 ?
F6 P2B F10B K1 -164.3(10) . . . 2_655 ?
F2 P2B F10B K1 16.7(10) . . . 2_655 ?
F9B P2B F2 K1 70.8(10) . . . 2_655 ?
F9B P2B F10B K1 -72.8(13) . . . 2_655 ?
F10B P2B F2 K1 -16.4(10) . . . 2_655 ?
F7B P2B F2 K1 -112.4(10) . . . 2_655 ?
F7B P2B F10B K1 104.1(13) . . . 2_655 ?
F8B P2B F2 K1 154.9(10) . . . 2_655 ?
F9A P2A F11A K1 113.8(10) . . . 2_655 ?
F9A P2A F8A K1 176.1(12) . . . . ?
F9A P2A F10A K1 -103.2(12) . . . 2_655 ?
F5B P1B F1B K1 38.6(11) . . . . ?
F2B P1B F1B K1 -51.2(11) . . . . ?
F6B P1B F1B K1 -133.5(9) . . . . ?
F4B P1B F1B K1 138.4(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.349
_oxdiff_exptl_absorpt_empirical_full_min 0.510
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.821(3)
2 0.179(3)

