# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_complex_1
_database_code_depnum_ccdc_archive 'CCDC 1960834'
loop_
_audit_author_name
_audit_author_address
'Nathan Schley'
;Vanderbilt University
United States of America
;
_audit_update_record             
;
2019-10-22 deposited with the CCDC.	2020-07-06 downloaded from the CCDC.
;
_audit_creation_date             2018-12-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H34 F P2 Ru, C F3 O3 S'
_chemical_formula_sum            'C36 H34 F4 O3 P2 Ru S'
_chemical_formula_weight         785.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         C36H34F4O3P2RuS
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   21.85714(20)
_cell_length_b                   9.81404(12)
_cell_length_c                   30.3186(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.3482(9)
_cell_angle_gamma                90
_cell_volume                     6484.84(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14059
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.9080
_cell_measurement_theta_min      2.9120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.970
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3200
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-10 1 -12 0.0220
8 -2 -16 0.0494
0 1 19 0.0311
10 -1 13 0.0155
-4 -5 -11 0.0183
4 5 11 0.0183
-3 -6 -5 0.0166
5 3 -16 0.0370
1 -5 11 0.0156

_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.037
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-9.9932 1.0004 -12.0063 -0.4872 -0.4230 -0.7392
8.0010 -2.0006 -16.0096 -0.6175 -0.5131 0.6088
-0.0047 1.0001 19.0108 0.7597 0.6213 -0.0185
9.9929 -1.0004 13.0069 0.5213 0.4609 0.7409
-3.9978 -4.9960 -11.0013 -1.0082 0.1258 -0.0325
3.9978 4.9960 11.0013 1.0082 -0.1258 0.0325
-3.0001 -5.9951 -4.9968 -0.8960 0.4382 0.0951
5.0040 2.9961 -16.0137 -0.1170 -0.9648 0.1550
0.9947 -4.9959 11.0113 -0.1629 0.8941 0.3388

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            42422
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.408
_diffrn_reflns_theta_min         2.408
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1506
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00  -8.00   1.00    8.00    --  -37.09 -19.00  90.00  100
  2  ω    -64.00  30.00   1.00    8.00    --  -37.09  77.00   0.00   94
  3  ω   -104.00 -20.00   1.00    8.00    --  -37.09 -57.00 -90.00   84
  4  ω   -104.00 -20.00   1.00    8.00    --  -37.09 -57.00-150.00   84
  5  ω    -54.00  30.00   1.00    8.00    --  -37.09  57.00 -90.00   84
  6  ω      1.00  76.00   1.00    8.00    --   37.09 -99.00 -30.00   75
  7  ω      1.00  76.00   1.00    8.00    --   37.09 -99.00  60.00   75
  8  ω     20.00 104.00   1.00    8.00    --   37.09  57.00 120.00   84
  9  ω     23.00  90.00   1.00    8.00    --   37.09-125.00 -90.00   67
 10  ω     20.00 104.00   1.00    8.00    --   37.09  57.00-120.00   84
 11  ω     57.00 150.00   1.00   30.00    --  111.00 178.00 150.00   93
 12  ω     90.00 178.00   1.00   30.00    --  111.00  30.00 -60.00   88
 13  ω     42.00 109.00   1.00   30.00    --  111.00 -94.00 -60.00   67
 14  ω     93.00 178.00   1.00   30.00    --  111.00  61.00  60.00   85
 15  ω     84.00 178.00   1.00   30.00    --  111.00  77.00   0.00   94
 16  ω     94.00 178.00   1.00   30.00    --  111.00  45.00-180.00   84
 17  ω     43.00 138.00   1.00   30.00    --  111.00 -77.00-120.00   95
 18  ω     93.00 178.00   1.00   30.00    --  111.00  61.00 -30.00   85
 19  ω     44.00  62.00   1.00   30.00    --  111.00 -61.00   0.00   18
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0189499000
_diffrn_orient_matrix_UB_12      0.1115428000
_diffrn_orient_matrix_UB_13      0.0340999000
_diffrn_orient_matrix_UB_21      -0.0129560000
_diffrn_orient_matrix_UB_22      -0.0981409000
_diffrn_orient_matrix_UB_23      0.0378384000
_diffrn_orient_matrix_UB_31      0.0668319000
_diffrn_orient_matrix_UB_32      -0.0507380000
_diffrn_orient_matrix_UB_33      0.0017115000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10264
_reflns_number_total             12620
_reflns_odcompleteness_completeness 98.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.823
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         12620
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0573P)²+10.8594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1149
_refine_special_details          
'Disorder in the trifluoromethyl groups of the anion was modeled over two sites using similarity restraints applied to the thermal parameters of the CF3 group'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
F2B \\sim F2C \\sim F3B \\sim F3C \\sim F4B \\sim F4C \\sim C36B \\sim C36C:
within 1.5A with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(F2C)=Sof(F3C)=Sof(F4C)=Sof(C36C)=1-FVAR(1)
 Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(C36B)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C9(H9), C9B(H9B)
4.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C10(H10A,H10B), C11(H11A,H11B), C7B(H7BA,H7BB),
 C8B(H8BA,H8BB), C10B(H10C,H10D), C11B(H11C,H11D)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C2B(H2B), C3B(H3B), C4B(H4B), C5B(H5B), C6B(H6B),
 C13B(H13B), C14B(H14B), C15B(H15B), C16B(H16B), C17B(H17B), C19B(H19B),
 C20B(H20B), C21B(H21B), C22B(H22B), C23B(H23B), C25B(H25B), C26B(H26B),
 C27B(H27B), C28B(H28B), C29B(H29B), C31B(H31B), C32B(H32B), C33B(H33B),
 C34B(H34B), C35B(H35B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.46740(2) -0.30486(3) 0.68896(2) 0.01881(8) Uani 1 1 d . . . . .
P1 P 0.39965(4) -0.22232(10) 0.73773(3) 0.02052(19) Uani 1 1 d . . . . .
P2 P 0.55052(4) -0.25075(10) 0.73582(3) 0.01967(19) Uani 1 1 d . . . . .
F1 F 0.35487(13) -0.1679(3) 0.62220(9) 0.0434(7) Uani 1 1 d . . . . .
C1 C 0.40705(19) -0.2374(5) 0.62710(13) 0.0298(9) Uani 1 1 d . . . . .
C2 C 0.40229(18) -0.3799(5) 0.63201(12) 0.0267(9) Uani 1 1 d . . . . .
H2 H 0.364550 -0.421966 0.634370 0.032 Uiso 1 1 calc R . . . .
C3 C 0.45715(19) -0.4559(4) 0.63320(12) 0.0270(8) Uani 1 1 d . . . . .
H3 H 0.455895 -0.550320 0.635758 0.032 Uiso 1 1 calc R . . . .
C4 C 0.51340(18) -0.3898(4) 0.63055(12) 0.0260(8) Uani 1 1 d . . . . .
H4 H 0.549171 -0.440801 0.629739 0.031 Uiso 1 1 calc R . . . .
C5 C 0.51626(19) -0.2460(5) 0.62909(12) 0.0270(9) Uani 1 1 d . . . . .
H5 H 0.554211 -0.202728 0.630184 0.032 Uiso 1 1 calc R . . . .
C6 C 0.4621(2) -0.1676(5) 0.62600(13) 0.0287(9) Uani 1 1 d . . . . .
H6 H 0.463199 -0.073227 0.623349 0.034 Uiso 1 1 calc R . . . .
C7 C 0.38670(18) -0.3599(4) 0.77654(13) 0.0262(8) Uani 1 1 d . . . . .
H7A H 0.412734 -0.348893 0.803663 0.031 Uiso 1 1 calc R . . . .
H7B H 0.344198 -0.361578 0.783689 0.031 Uiso 1 1 calc R . . . .
C8 C 0.40288(17) -0.4897(4) 0.75275(13) 0.0247(8) Uani 1 1 d . . . . .
H8A H 0.372459 -0.506607 0.728379 0.030 Uiso 1 1 calc R . . . .
H8B H 0.402423 -0.566176 0.772993 0.030 Uiso 1 1 calc R . . . .
C9 C 0.46664(18) -0.4777(4) 0.73501(13) 0.0238(8) Uani 1 1 d . . . . .
H9 H 0.472798 -0.560196 0.717684 0.029 Uiso 1 1 calc R . . . .
C10 C 0.51692(17) -0.4783(4) 0.77437(13) 0.0244(8) Uani 1 1 d . . . . .
H10A H 0.500349 -0.521462 0.799665 0.029 Uiso 1 1 calc R . . . .
H10B H 0.551353 -0.532781 0.766234 0.029 Uiso 1 1 calc R . . . .
C11 C 0.53993(18) -0.3373(4) 0.78775(13) 0.0249(8) Uani 1 1 d . . . . .
H11A H 0.578384 -0.342869 0.805862 0.030 Uiso 1 1 calc R . . . .
H11B H 0.510122 -0.289657 0.804202 0.030 Uiso 1 1 calc R . . . .
C12 C 0.41820(16) -0.0710(4) 0.76993(12) 0.0224(8) Uani 1 1 d . . . . .
C13 C 0.41480(17) -0.0658(4) 0.81587(13) 0.0255(8) Uani 1 1 d . . . . .
H13 H 0.403182 -0.142838 0.831017 0.031 Uiso 1 1 calc R . . . .
C14 C 0.42869(18) 0.0538(5) 0.83883(14) 0.0305(9) Uani 1 1 d . . . . .
H14 H 0.427022 0.055851 0.869381 0.037 Uiso 1 1 calc R . . . .
C15 C 0.44491(18) 0.1695(5) 0.81689(14) 0.0301(9) Uani 1 1 d . . . . .
H15 H 0.453030 0.249980 0.832415 0.036 Uiso 1 1 calc R . . . .
C16 C 0.44912(18) 0.1653(4) 0.77128(14) 0.0275(9) Uani 1 1 d . . . . .
H16 H 0.460492 0.243040 0.756402 0.033 Uiso 1 1 calc R . . . .
C17 C 0.43654(16) 0.0468(4) 0.74815(13) 0.0229(8) Uani 1 1 d . . . . .
H17 H 0.440198 0.044617 0.717801 0.028 Uiso 1 1 calc R . . . .
C18 C 0.32191(17) -0.1860(4) 0.71227(12) 0.0232(8) Uani 1 1 d . . . . .
C19 C 0.30345(18) -0.0552(5) 0.70097(13) 0.0270(8) Uani 1 1 d . . . . .
H19 H 0.329380 0.017906 0.708226 0.032 Uiso 1 1 calc R . . . .
C20 C 0.24608(18) -0.0318(5) 0.67873(14) 0.0293(9) Uani 1 1 d . . . . .
H20 H 0.234296 0.056439 0.670837 0.035 Uiso 1 1 calc R . . . .
C21 C 0.20701(18) -0.1387(5) 0.66845(14) 0.0311(9) Uani 1 1 d . . . . .
H21 H 0.168901 -0.123206 0.653515 0.037 Uiso 1 1 calc R . . . .
C22 C 0.2247(2) -0.2685(5) 0.68045(16) 0.0361(10) Uani 1 1 d . . . . .
H22 H 0.198057 -0.340930 0.674116 0.043 Uiso 1 1 calc R . . . .
C23 C 0.28209(19) -0.2929(5) 0.70192(15) 0.0330(10) Uani 1 1 d . . . . .
H23 H 0.293794 -0.381553 0.709394 0.040 Uiso 1 1 calc R . . . .
C24 C 0.57048(16) -0.0766(4) 0.74984(13) 0.0231(8) Uani 1 1 d . . . . .
C25 C 0.58149(18) -0.0352(4) 0.79390(13) 0.0266(8) Uani 1 1 d . . . . .
H25 H 0.577178 -0.097428 0.816584 0.032 Uiso 1 1 calc R . . . .
C26 C 0.59865(19) 0.0969(5) 0.80399(14) 0.0326(10) Uani 1 1 d . . . . .
H26 H 0.605736 0.123481 0.833376 0.039 Uiso 1 1 calc R . . . .
C27 C 0.60534(18) 0.1899(5) 0.77058(15) 0.0303(9) Uani 1 1 d . . . . .
H27 H 0.617237 0.278752 0.777574 0.036 Uiso 1 1 calc R . . . .
C28 C 0.59447(18) 0.1518(4) 0.72663(15) 0.0297(9) Uani 1 1 d . . . . .
H28 H 0.598893 0.215086 0.704256 0.036 Uiso 1 1 calc R . . . .
C29 C 0.57692(18) 0.0189(4) 0.71611(13) 0.0263(8) Uani 1 1 d . . . . .
H29 H 0.569458 -0.006788 0.686668 0.032 Uiso 1 1 calc R . . . .
C30 C 0.62420(17) -0.3203(4) 0.72023(12) 0.0223(8) Uani 1 1 d . . . . .
C31 C 0.67852(17) -0.2460(4) 0.72628(12) 0.0237(8) Uani 1 1 d . . . . .
H31 H 0.677647 -0.156574 0.736399 0.028 Uiso 1 1 calc R . . . .
C32 C 0.73361(18) -0.3046(5) 0.71732(13) 0.0277(9) Uani 1 1 d . . . . .
H32 H 0.769442 -0.253553 0.721244 0.033 Uiso 1 1 calc R . . . .
C33 C 0.73669(18) -0.4365(5) 0.70275(13) 0.0293(9) Uani 1 1 d . . . . .
H33 H 0.774296 -0.474889 0.697332 0.035 Uiso 1 1 calc R . . . .
C34 C 0.68320(18) -0.5122(4) 0.69616(13) 0.0272(8) Uani 1 1 d . . . . .
H34 H 0.684783 -0.601512 0.686053 0.033 Uiso 1 1 calc R . . . .
C35 C 0.62708(17) -0.4544(4) 0.70470(13) 0.0249(8) Uani 1 1 d . . . . .
H35 H 0.591267 -0.505221 0.700051 0.030 Uiso 1 1 calc R . . . .
Ru1B Ru 0.77382(2) 0.32107(3) 1.00423(2) 0.02101(8) Uani 1 1 d . . . . .
P1B P 0.75708(4) 0.12622(11) 1.04277(3) 0.02069(19) Uani 1 1 d . . . . .
P2B P 0.76487(4) 0.21353(11) 0.93665(3) 0.0215(2) Uani 1 1 d . . . . .
F1B F 0.88168(13) 0.5406(3) 1.03346(9) 0.0454(7) Uani 1 1 d . . . . .
C1B C 0.8213(2) 0.5175(5) 1.02543(15) 0.0342(10) Uani 1 1 d . . . . .
C2B C 0.7877(2) 0.4738(4) 1.06026(13) 0.0303(9) Uani 1 1 d . . . . .
H2B H 0.806803 0.460064 1.088356 0.036 Uiso 1 1 calc R . . . .
C3B C 0.7242(2) 0.4512(4) 1.05195(14) 0.0301(9) Uani 1 1 d . . . . .
H3B H 0.701515 0.419555 1.074566 0.036 Uiso 1 1 calc R . . . .
C4B C 0.7304(2) 0.5145(4) 0.97521(14) 0.0336(10) Uani 1 1 d . . . . .
H4B H 0.711404 0.526220 0.946979 0.040 Uiso 1 1 calc R . . . .
C5B C 0.6949(2) 0.4759(4) 1.00983(15) 0.0316(9) Uani 1 1 d . . . . .
H5B H 0.652552 0.466783 1.004969 0.038 Uiso 1 1 calc R . . . .
C6B C 0.7950(2) 0.5362(5) 0.98227(14) 0.0348(10) Uani 1 1 d . . . . .
H6B H 0.818432 0.561553 0.959294 0.042 Uiso 1 1 calc R . . . .
C7B C 0.81358(18) 0.0028(4) 1.02716(13) 0.0273(9) Uani 1 1 d . . . . .
H7BA H 0.818872 -0.068746 1.049183 0.033 Uiso 1 1 calc R . . . .
H7BB H 0.800814 -0.038133 0.998829 0.033 Uiso 1 1 calc R . . . .
C8B C 0.87342(18) 0.0825(5) 1.02430(13) 0.0283(9) Uani 1 1 d . . . . .
H8BA H 0.900129 0.030997 1.006353 0.034 Uiso 1 1 calc R . . . .
H8BB H 0.893751 0.089676 1.053777 0.034 Uiso 1 1 calc R . . . .
C9B C 0.86550(17) 0.2280(5) 1.00460(12) 0.0264(9) Uani 1 1 d . . . . .
H9B H 0.893598 0.287429 1.022464 0.032 Uiso 1 1 calc R . . . .
C10B C 0.88588(18) 0.2319(5) 0.95725(13) 0.0319(10) Uani 1 1 d . . . . .
H10C H 0.887045 0.325511 0.947131 0.038 Uiso 1 1 calc R . . . .
H10D H 0.926850 0.194124 0.956858 0.038 Uiso 1 1 calc R . . . .
C11B C 0.84172(18) 0.1503(5) 0.92648(13) 0.0287(9) Uani 1 1 d . . . . .
H11C H 0.845160 0.053768 0.933049 0.034 Uiso 1 1 calc R . . . .
H11D H 0.850126 0.164788 0.895877 0.034 Uiso 1 1 calc R . . . .
C12B C 0.68348(18) 0.0381(4) 1.03931(12) 0.0248(8) Uani 1 1 d . . . . .
C13B C 0.6798(2) -0.1040(5) 1.03672(15) 0.0346(10) Uani 1 1 d . . . . .
H13B H 0.715270 -0.155997 1.036004 0.041 Uiso 1 1 calc R . . . .
C14B C 0.6225(2) -0.1673(5) 1.03522(16) 0.0416(11) Uani 1 1 d . . . . .
H14B H 0.619676 -0.261694 1.032995 0.050 Uiso 1 1 calc R . . . .
C15B C 0.5698(2) -0.0900(5) 1.03703(15) 0.0380(11) Uani 1 1 d . . . . .
H15B H 0.531674 -0.132589 1.035913 0.046 Uiso 1 1 calc R . . . .
C16B C 0.5734(2) 0.0488(5) 1.04046(14) 0.0344(10) Uani 1 1 d . . . . .
H16B H 0.537893 0.100076 1.041995 0.041 Uiso 1 1 calc R . . . .
C17B C 0.63047(18) 0.1138(5) 1.04168(13) 0.0273(9) Uani 1 1 d . . . . .
H17B H 0.632756 0.208187 1.044084 0.033 Uiso 1 1 calc R . . . .
C18B C 0.77343(17) 0.1511(4) 1.10271(13) 0.0238(8) Uani 1 1 d . . . . .
C19B C 0.73146(18) 0.1152(4) 1.13323(13) 0.0257(8) Uani 1 1 d . . . . .
H19B H 0.694380 0.075001 1.123371 0.031 Uiso 1 1 calc R . . . .
C20B C 0.7444(2) 0.1387(5) 1.17797(14) 0.0309(9) Uani 1 1 d . . . . .
H20B H 0.715644 0.115531 1.197774 0.037 Uiso 1 1 calc R . . . .
C21B C 0.7994(2) 0.1959(5) 1.19350(13) 0.0312(9) Uani 1 1 d . . . . .
H21B H 0.807560 0.212605 1.223569 0.037 Uiso 1 1 calc R . . . .
C22B C 0.84251(19) 0.2286(5) 1.16374(14) 0.0296(9) Uani 1 1 d . . . . .
H22B H 0.880351 0.264254 1.174058 0.036 Uiso 1 1 calc R . . . .
C23B C 0.82930(19) 0.2083(4) 1.11868(13) 0.0257(8) Uani 1 1 d . . . . .
H23B H 0.857935 0.232950 1.098955 0.031 Uiso 1 1 calc R . . . .
C24B C 0.71106(19) 0.0734(4) 0.92522(12) 0.0266(9) Uani 1 1 d . . . . .
C25B C 0.7278(2) -0.0487(5) 0.90619(13) 0.0336(10) Uani 1 1 d . . . . .
H25B H 0.768012 -0.061553 0.898898 0.040 Uiso 1 1 calc R . . . .
C26B C 0.6845(3) -0.1521(5) 0.89799(15) 0.0454(13) Uani 1 1 d . . . . .
H26B H 0.696256 -0.233797 0.885570 0.054 Uiso 1 1 calc R . . . .
C27B C 0.6251(3) -0.1345(6) 0.90800(15) 0.0480(14) Uani 1 1 d . . . . .
H27B H 0.596617 -0.203935 0.902386 0.058 Uiso 1 1 calc R . . . .
C28B C 0.6076(2) -0.0137(6) 0.92645(14) 0.0415(12) Uani 1 1 d . . . . .
H28B H 0.566961 -0.000969 0.932748 0.050 Uiso 1 1 calc R . . . .
C29B C 0.65051(19) 0.0897(5) 0.93571(12) 0.0303(9) Uani 1 1 d . . . . .
H29B H 0.638638 0.170001 0.948957 0.036 Uiso 1 1 calc R . . . .
C30B C 0.74598(19) 0.3341(4) 0.89124(12) 0.0259(8) Uani 1 1 d . . . . .
C31B C 0.6864(2) 0.3534(5) 0.87399(14) 0.0309(9) Uani 1 1 d . . . . .
H31B H 0.655151 0.299183 0.883552 0.037 Uiso 1 1 calc R . . . .
C32B C 0.6729(2) 0.4537(5) 0.84231(14) 0.0382(11) Uani 1 1 d . . . . .
H32B H 0.632632 0.465633 0.830826 0.046 Uiso 1 1 calc R . . . .
C33B C 0.7181(3) 0.5352(5) 0.82780(14) 0.0397(11) Uani 1 1 d . . . . .
H33B H 0.708730 0.601631 0.806461 0.048 Uiso 1 1 calc R . . . .
C34B C 0.7776(2) 0.5177(5) 0.84516(15) 0.0374(11) Uani 1 1 d . . . . .
H34B H 0.808529 0.573303 0.835782 0.045 Uiso 1 1 calc R . . . .
C35B C 0.7915(2) 0.4180(5) 0.87645(13) 0.0309(9) Uani 1 1 d . . . . .
H35B H 0.831953 0.406735 0.887812 0.037 Uiso 1 1 calc R . . . .
S1 S 0.54316(5) -0.79886(12) 0.60471(4) 0.0344(2) Uani 1 1 d . . . . .
F2 F 0.60382(13) -0.7306(3) 0.53669(11) 0.0504(8) Uani 1 1 d . . . . .
F3 F 0.51853(14) -0.8332(4) 0.51938(9) 0.0515(8) Uani 1 1 d . . . . .
F4 F 0.51830(13) -0.6237(3) 0.54065(10) 0.0475(7) Uani 1 1 d . . . . .
O1 O 0.47855(17) -0.8035(4) 0.61109(12) 0.0458(9) Uani 1 1 d . . . . .
O2 O 0.57386(16) -0.9291(3) 0.60569(12) 0.0435(8) Uani 1 1 d . . . . .
O3 O 0.57676(19) -0.6919(4) 0.62841(12) 0.0503(9) Uani 1 1 d . . . . .
C36 C 0.5456(2) -0.7446(5) 0.54738(16) 0.0368(10) Uani 1 1 d . . . . .
S1B S 0.54353(5) 0.43393(13) 1.09634(4) 0.0345(2) Uani 1 1 d . . . . .
F2B F 0.4768(3) 0.6216(11) 1.0511(4) 0.074(2) Uani 0.682(9) 1 d . U P A 1
F2C F 0.5034(10) 0.619(3) 1.0496(11) 0.125(6) Uani 0.318(9) 1 d . U P A 2
F3B F 0.4285(3) 0.4970(8) 1.0941(3) 0.088(2) Uani 0.682(9) 1 d . U P A 1
F3C F 0.4573(7) 0.5899(19) 1.1185(5) 0.098(5) Uani 0.318(9) 1 d . U P A 2
F4B F 0.4568(3) 0.4068(8) 1.0346(2) 0.082(2) Uani 0.682(9) 1 d . U P A 1
F4C F 0.4332(6) 0.4796(18) 1.0566(5) 0.073(4) Uani 0.318(9) 1 d . U P A 2
O1B O 0.5597(3) 0.5351(6) 1.12816(16) 0.099(2) Uani 1 1 d . . . . .
O2B O 0.5817(3) 0.4277(6) 1.06059(19) 0.101(2) Uani 1 1 d . . . . .
O3B O 0.5236(2) 0.3074(4) 1.11425(12) 0.0572(11) Uani 1 1 d . . . . .
C36B C 0.4734(11) 0.4936(19) 1.0670(6) 0.066(3) Uani 0.682(9) 1 d . U P A 1
C36C C 0.477(2) 0.525(5) 1.0764(16) 0.073(4) Uani 0.318(9) 1 d . U 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 P1 2.3168(10) . ?
Ru1 P2 2.2825(9) . ?
Ru1 C1 2.307(4) . ?
Ru1 C2 2.275(4) . ?
Ru1 C3 2.247(4) . ?
Ru1 C4 2.261(4) . ?
Ru1 C5 2.250(4) . ?
Ru1 C6 2.332(4) . ?
Ru1 C9 2.198(4) . ?
P1 C7 1.827(4) . ?
P1 C12 1.806(4) . ?
P1 C18 1.847(4) . ?
P2 C11 1.819(4) . ?
P2 C24 1.807(4) . ?
P2 C30 1.843(4) . ?
F1 C1 1.328(5) . ?
C1 C2 1.411(6) . ?
C1 C6 1.387(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.410(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.398(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.414(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.409(6) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.519(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.536(5) . ?
C9 H9 0.9800 . ?
C9 C10 1.560(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.518(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.401(5) . ?
C12 C17 1.405(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.375(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.394(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.375(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(6) . ?
C18 C23 1.384(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.397(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.373(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.373(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.389(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.400(5) . ?
C24 C29 1.402(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.378(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.379(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.387(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.390(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.394(5) . ?
C30 C35 1.401(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.380(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.371(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.393(5) . ?
C35 H35 0.9300 . ?
Ru1B P1B 2.2849(10) . ?
Ru1B P2B 2.2999(10) . ?
Ru1B C1B 2.259(5) . ?
Ru1B C2B 2.269(4) . ?
Ru1B C3B 2.266(4) . ?
Ru1B C4B 2.269(4) . ?
Ru1B C5B 2.315(4) . ?
Ru1B C6B 2.272(5) . ?
Ru1B C9B 2.202(4) . ?
P1B C7B 1.818(4) . ?
P1B C12B 1.822(4) . ?
P1B C18B 1.842(4) . ?
P2B C11B 1.838(4) . ?
P2B C24B 1.826(4) . ?
P2B C30B 1.839(4) . ?
F1B C1B 1.342(5) . ?
C1B C2B 1.399(6) . ?
C1B C6B 1.401(6) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.407(6) . ?
C3B H3B 0.9300 . ?
C3B C5B 1.406(6) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.404(7) . ?
C4B C6B 1.426(6) . ?
C5B H5B 0.9300 . ?
C6B H6B 0.9300 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C7B C8B 1.532(6) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C8B C9B 1.552(6) . ?
C9B H9B 0.9800 . ?
C9B C10B 1.535(5) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C10B C11B 1.518(6) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B C13B 1.399(6) . ?
C12B C17B 1.383(6) . ?
C13B H13B 0.9300 . ?
C13B C14B 1.396(6) . ?
C14B H14B 0.9300 . ?
C14B C15B 1.384(7) . ?
C15B H15B 0.9300 . ?
C15B C16B 1.368(7) . ?
C16B H16B 0.9300 . ?
C16B C17B 1.398(6) . ?
C17B H17B 0.9300 . ?
C18B C19B 1.397(5) . ?
C18B C23B 1.397(5) . ?
C19B H19B 0.9300 . ?
C19B C20B 1.384(5) . ?
C20B H20B 0.9300 . ?
C20B C21B 1.376(6) . ?
C21B H21B 0.9300 . ?
C21B C22B 1.391(6) . ?
C22B H22B 0.9300 . ?
C22B C23B 1.389(5) . ?
C23B H23B 0.9300 . ?
C24B C25B 1.391(6) . ?
C24B C29B 1.394(6) . ?
C25B H25B 0.9300 . ?
C25B C26B 1.397(7) . ?
C26B H26B 0.9300 . ?
C26B C27B 1.367(8) . ?
C27B H27B 0.9300 . ?
C27B C28B 1.378(8) . ?
C28B H28B 0.9300 . ?
C28B C29B 1.397(6) . ?
C29B H29B 0.9300 . ?
C30B C31B 1.379(6) . ?
C30B C35B 1.392(6) . ?
C31B H31B 0.9300 . ?
C31B C32B 1.391(6) . ?
C32B H32B 0.9300 . ?
C32B C33B 1.369(7) . ?
C33B H33B 0.9300 . ?
C33B C34B 1.375(7) . ?
C34B H34B 0.9300 . ?
C34B C35B 1.381(6) . ?
C35B H35B 0.9300 . ?
S1 O1 1.440(4) . ?
S1 O2 1.442(3) . ?
S1 O3 1.441(4) . ?
S1 C36 1.823(5) . ?
F2 C36 1.344(5) . ?
F3 C36 1.323(6) . ?
F4 C36 1.337(6) . ?
S1B O1B 1.411(5) . ?
S1B O2B 1.419(4) . ?
S1B O3B 1.436(4) . ?
S1B C36B 1.81(2) . ?
S1B C36C 1.77(5) . ?
F2B C36B 1.35(2) . ?
F2C C36C 1.39(5) . ?
F3B C36B 1.33(2) . ?
F3C C36C 1.52(5) . ?
F4B C36B 1.330(17) . ?
F4C C36C 1.18(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 C6 109.02(11) . . ?
P2 Ru1 P1 92.21(3) . . ?
P2 Ru1 C1 144.93(13) . . ?
P2 Ru1 C6 111.28(11) . . ?
C1 Ru1 P1 93.72(11) . . ?
C1 Ru1 C6 34.79(15) . . ?
C2 Ru1 P1 101.79(11) . . ?
C2 Ru1 P2 165.98(11) . . ?
C2 Ru1 C1 35.87(16) . . ?
C2 Ru1 C6 64.94(15) . . ?
C3 Ru1 P1 132.75(11) . . ?
C3 Ru1 P2 130.62(11) . . ?
C3 Ru1 C1 63.86(15) . . ?
C3 Ru1 C2 36.34(15) . . ?
C3 Ru1 C4 36.13(15) . . ?
C3 Ru1 C5 65.73(15) . . ?
C3 Ru1 C6 76.67(15) . . ?
C4 Ru1 P1 166.54(10) . . ?
C4 Ru1 P2 101.13(10) . . ?
C4 Ru1 C1 74.32(15) . . ?
C4 Ru1 C2 64.91(15) . . ?
C4 Ru1 C6 64.50(15) . . ?
C5 Ru1 P1 142.23(12) . . ?
C5 Ru1 P2 92.19(11) . . ?
C5 Ru1 C1 63.10(15) . . ?
C5 Ru1 C2 77.22(15) . . ?
C5 Ru1 C4 36.54(15) . . ?
C5 Ru1 C6 35.76(15) . . ?
C9 Ru1 P1 80.12(11) . . ?
C9 Ru1 P2 80.10(11) . . ?
C9 Ru1 C1 134.96(16) . . ?
C9 Ru1 C2 101.41(15) . . ?
C9 Ru1 C3 87.91(15) . . ?
C9 Ru1 C4 103.77(15) . . ?
C9 Ru1 C5 137.53(15) . . ?
C9 Ru1 C6 164.48(15) . . ?
C7 P1 Ru1 106.87(14) . . ?
C7 P1 C18 103.26(18) . . ?
C12 P1 Ru1 120.28(13) . . ?
C12 P1 C7 107.40(19) . . ?
C12 P1 C18 103.23(18) . . ?
C18 P1 Ru1 114.40(13) . . ?
C11 P2 Ru1 106.42(13) . . ?
C11 P2 C30 102.72(18) . . ?
C24 P2 Ru1 122.22(12) . . ?
C24 P2 C11 106.39(19) . . ?
C24 P2 C30 102.15(18) . . ?
C30 P2 Ru1 115.08(13) . . ?
F1 C1 Ru1 132.2(3) . . ?
F1 C1 C2 116.8(4) . . ?
F1 C1 C6 118.9(4) . . ?
C2 C1 Ru1 70.8(2) . . ?
C6 C1 Ru1 73.6(2) . . ?
C6 C1 C2 124.3(4) . . ?
Ru1 C2 H2 126.4 . . ?
C1 C2 Ru1 73.3(2) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 Ru1 70.7(2) . . ?
C3 C2 C1 117.2(4) . . ?
C3 C2 H2 121.4 . . ?
Ru1 C3 H3 126.6 . . ?
C2 C3 Ru1 72.9(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 Ru1 72.5(2) . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
Ru1 C4 H4 130.1 . . ?
C3 C4 Ru1 71.4(2) . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(4) . . ?
C5 C4 Ru1 71.3(2) . . ?
C5 C4 H4 119.8 . . ?
Ru1 C5 H5 124.4 . . ?
C4 C5 Ru1 72.2(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 Ru1 75.3(2) . . ?
C6 C5 C4 120.5(4) . . ?
C6 C5 H5 119.7 . . ?
Ru1 C6 H6 130.2 . . ?
C1 C6 Ru1 71.6(2) . . ?
C1 C6 C5 117.0(4) . . ?
C1 C6 H6 121.5 . . ?
C5 C6 Ru1 69.0(2) . . ?
C5 C6 H6 121.5 . . ?
P1 C7 H7A 110.7 . . ?
P1 C7 H7B 110.7 . . ?
H7A C7 H7B 108.8 . . ?
C8 C7 P1 105.1(3) . . ?
C8 C7 H7A 110.7 . . ?
C8 C7 H7B 110.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 C9 110.6(3) . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
Ru1 C9 H9 106.8 . . ?
C8 C9 Ru1 109.4(3) . . ?
C8 C9 H9 106.8 . . ?
C8 C9 C10 109.7(3) . . ?
C10 C9 Ru1 116.8(3) . . ?
C10 C9 H9 106.8 . . ?
C9 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 C9 113.6(3) . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
P2 C11 H11A 110.8 . . ?
P2 C11 H11B 110.8 . . ?
C10 C11 P2 104.8(3) . . ?
C10 C11 H11A 110.8 . . ?
C10 C11 H11B 110.8 . . ?
H11A C11 H11B 108.9 . . ?
C13 C12 P1 122.7(3) . . ?
C13 C12 C17 118.4(4) . . ?
C17 C12 P1 118.9(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(4) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.6(4) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C12 C17 H17 119.7 . . ?
C16 C17 C12 120.6(4) . . ?
C16 C17 H17 119.7 . . ?
C19 C18 P1 121.7(3) . . ?
C19 C18 C23 118.8(4) . . ?
C23 C18 P1 119.4(3) . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.3(4) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.4(4) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.7(4) . . ?
C23 C22 H22 119.6 . . ?
C18 C23 C22 120.4(4) . . ?
C18 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 P2 121.3(3) . . ?
C25 C24 C29 118.9(4) . . ?
C29 C24 P2 119.8(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.1(4) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.5(4) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(4) . . ?
C29 C28 H28 120.1 . . ?
C24 C29 H29 120.0 . . ?
C28 C29 C24 120.1(4) . . ?
C28 C29 H29 120.0 . . ?
C31 C30 P2 121.6(3) . . ?
C31 C30 C35 118.4(4) . . ?
C35 C30 P2 119.8(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(4) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.5(4) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.4(4) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(4) . . ?
C35 C34 H34 120.0 . . ?
C30 C35 H35 119.7 . . ?
C34 C35 C30 120.5(4) . . ?
C34 C35 H35 119.7 . . ?
P1B Ru1B P2B 93.75(4) . . ?
P1B Ru1B C5B 111.27(12) . . ?
P2B Ru1B C5B 110.67(11) . . ?
C1B Ru1B P1B 131.03(12) . . ?
C1B Ru1B P2B 130.62(12) . . ?
C1B Ru1B C2B 36.00(16) . . ?
C1B Ru1B C3B 64.50(17) . . ?
C1B Ru1B C4B 64.30(17) . . ?
C1B Ru1B C5B 75.43(17) . . ?
C1B Ru1B C6B 36.03(15) . . ?
C2B Ru1B P1B 100.81(11) . . ?
C2B Ru1B P2B 165.43(11) . . ?
C2B Ru1B C4B 76.44(15) . . ?
C2B Ru1B C5B 64.48(15) . . ?
C2B Ru1B C6B 65.59(15) . . ?
C3B Ru1B P1B 92.42(12) . . ?
C3B Ru1B P2B 144.57(11) . . ?
C3B Ru1B C2B 36.16(15) . . ?
C3B Ru1B C4B 64.54(16) . . ?
C3B Ru1B C5B 35.73(15) . . ?
C3B Ru1B C6B 77.36(17) . . ?
C4B Ru1B P1B 145.07(13) . . ?
C4B Ru1B P2B 91.93(11) . . ?
C4B Ru1B C5B 35.66(17) . . ?
C4B Ru1B C6B 36.62(17) . . ?
C6B Ru1B P1B 166.33(11) . . ?
C6B Ru1B P2B 99.83(11) . . ?
C6B Ru1B C5B 65.22(17) . . ?
C9B Ru1B P1B 80.28(12) . . ?
C9B Ru1B P2B 80.21(11) . . ?
C9B Ru1B C1B 87.36(17) . . ?
C9B Ru1B C2B 101.58(16) . . ?
C9B Ru1B C3B 135.21(15) . . ?
C9B Ru1B C4B 134.63(17) . . ?
C9B Ru1B C5B 162.78(17) . . ?
C9B Ru1B C6B 100.48(18) . . ?
C7B P1B Ru1B 106.63(14) . . ?
C7B P1B C12B 106.4(2) . . ?
C7B P1B C18B 105.10(18) . . ?
C12B P1B Ru1B 122.86(14) . . ?
C12B P1B C18B 102.96(18) . . ?
C18B P1B Ru1B 111.53(14) . . ?
C11B P2B Ru1B 106.69(13) . . ?
C11B P2B C30B 104.34(19) . . ?
C24B P2B Ru1B 121.66(13) . . ?
C24B P2B C11B 107.3(2) . . ?
C24B P2B C30B 103.77(18) . . ?
C30B P2B Ru1B 111.76(13) . . ?
F1B C1B Ru1B 128.3(3) . . ?
F1B C1B C2B 118.7(4) . . ?
F1B C1B C6B 118.4(4) . . ?
C2B C1B Ru1B 72.4(3) . . ?
C2B C1B C6B 122.8(4) . . ?
C6B C1B Ru1B 72.5(3) . . ?
Ru1B C2B H2B 128.0 . . ?
C1B C2B Ru1B 71.6(2) . . ?
C1B C2B H2B 120.6 . . ?
C1B C2B C3B 118.7(4) . . ?
C3B C2B Ru1B 71.8(2) . . ?
C3B C2B H2B 120.6 . . ?
Ru1B C3B H3B 126.2 . . ?
C2B C3B Ru1B 72.0(2) . . ?
C2B C3B H3B 119.6 . . ?
C5B C3B Ru1B 74.0(2) . . ?
C5B C3B C2B 120.7(4) . . ?
C5B C3B H3B 119.6 . . ?
Ru1B C4B H4B 127.2 . . ?
C5B C4B Ru1B 73.9(3) . . ?
C5B C4B H4B 119.2 . . ?
C5B C4B C6B 121.7(4) . . ?
C6B C4B Ru1B 71.8(3) . . ?
C6B C4B H4B 119.2 . . ?
Ru1B C5B H5B 131.6 . . ?
C3B C5B Ru1B 70.2(2) . . ?
C3B C5B H5B 120.5 . . ?
C4B C5B Ru1B 70.4(3) . . ?
C4B C5B C3B 119.0(4) . . ?
C4B C5B H5B 120.5 . . ?
Ru1B C6B H6B 127.2 . . ?
C1B C6B Ru1B 71.5(3) . . ?
C1B C6B C4B 116.9(4) . . ?
C1B C6B H6B 121.5 . . ?
C4B C6B Ru1B 71.6(3) . . ?
C4B C6B H6B 121.5 . . ?
P1B C7B H7BA 110.6 . . ?
P1B C7B H7BB 110.6 . . ?
H7BA C7B H7BB 108.7 . . ?
C8B C7B P1B 105.9(3) . . ?
C8B C7B H7BA 110.6 . . ?
C8B C7B H7BB 110.6 . . ?
C7B C8B H8BA 108.5 . . ?
C7B C8B H8BB 108.5 . . ?
C7B C8B C9B 114.9(3) . . ?
H8BA C8B H8BB 107.5 . . ?
C9B C8B H8BA 108.5 . . ?
C9B C8B H8BB 108.5 . . ?
Ru1B C9B H9B 106.7 . . ?
C8B C9B Ru1B 117.3(3) . . ?
C8B C9B H9B 106.7 . . ?
C10B C9B Ru1B 108.3(3) . . ?
C10B C9B C8B 110.5(4) . . ?
C10B C9B H9B 106.7 . . ?
C9B C10B H10C 109.6 . . ?
C9B C10B H10D 109.6 . . ?
H10C C10B H10D 108.1 . . ?
C11B C10B C9B 110.2(3) . . ?
C11B C10B H10C 109.6 . . ?
C11B C10B H10D 109.6 . . ?
P2B C11B H11C 110.7 . . ?
P2B C11B H11D 110.7 . . ?
C10B C11B P2B 105.4(3) . . ?
C10B C11B H11C 110.7 . . ?
C10B C11B H11D 110.7 . . ?
H11C C11B H11D 108.8 . . ?
C13B C12B P1B 121.6(3) . . ?
C17B C12B P1B 118.8(3) . . ?
C17B C12B C13B 119.6(4) . . ?
C12B C13B H13B 120.2 . . ?
C14B C13B C12B 119.6(5) . . ?
C14B C13B H13B 120.2 . . ?
C13B C14B H14B 119.9 . . ?
C15B C14B C13B 120.1(5) . . ?
C15B C14B H14B 119.9 . . ?
C14B C15B H15B 119.8 . . ?
C16B C15B C14B 120.3(4) . . ?
C16B C15B H15B 119.8 . . ?
C15B C16B H16B 119.9 . . ?
C15B C16B C17B 120.2(5) . . ?
C17B C16B H16B 119.9 . . ?
C12B C17B C16B 120.1(4) . . ?
C12B C17B H17B 119.9 . . ?
C16B C17B H17B 119.9 . . ?
C19B C18B P1B 122.1(3) . . ?
C23B C18B P1B 119.6(3) . . ?
C23B C18B C19B 118.2(4) . . ?
C18B C19B H19B 119.6 . . ?
C20B C19B C18B 120.8(4) . . ?
C20B C19B H19B 119.6 . . ?
C19B C20B H20B 119.6 . . ?
C21B C20B C19B 120.8(4) . . ?
C21B C20B H20B 119.6 . . ?
C20B C21B H21B 120.4 . . ?
C20B C21B C22B 119.3(4) . . ?
C22B C21B H21B 120.4 . . ?
C21B C22B H22B 119.9 . . ?
C23B C22B C21B 120.3(4) . . ?
C23B C22B H22B 119.9 . . ?
C18B C23B H23B 119.7 . . ?
C22B C23B C18B 120.6(4) . . ?
C22B C23B H23B 119.7 . . ?
C25B C24B P2B 122.8(3) . . ?
C25B C24B C29B 118.6(4) . . ?
C29B C24B P2B 118.6(3) . . ?
C24B C25B H25B 119.9 . . ?
C24B C25B C26B 120.2(5) . . ?
C26B C25B H25B 119.9 . . ?
C25B C26B H26B 119.6 . . ?
C27B C26B C25B 120.8(5) . . ?
C27B C26B H26B 119.6 . . ?
C26B C27B H27B 120.1 . . ?
C26B C27B C28B 119.8(5) . . ?
C28B C27B H27B 120.1 . . ?
C27B C28B H28B 119.9 . . ?
C27B C28B C29B 120.2(5) . . ?
C29B C28B H28B 119.9 . . ?
C24B C29B C28B 120.4(5) . . ?
C24B C29B H29B 119.8 . . ?
C28B C29B H29B 119.8 . . ?
C31B C30B P2B 121.6(3) . . ?
C31B C30B C35B 118.3(4) . . ?
C35B C30B P2B 119.8(3) . . ?
C30B C31B H31B 119.9 . . ?
C30B C31B C32B 120.2(4) . . ?
C32B C31B H31B 119.9 . . ?
C31B C32B H32B 119.5 . . ?
C33B C32B C31B 121.0(4) . . ?
C33B C32B H32B 119.5 . . ?
C32B C33B H33B 120.4 . . ?
C32B C33B C34B 119.2(4) . . ?
C34B C33B H33B 120.4 . . ?
C33B C34B H34B 119.8 . . ?
C33B C34B C35B 120.3(5) . . ?
C35B C34B H34B 119.8 . . ?
C30B C35B H35B 119.5 . . ?
C34B C35B C30B 120.9(4) . . ?
C34B C35B H35B 119.5 . . ?
O1 S1 O2 115.4(2) . . ?
O1 S1 O3 115.1(2) . . ?
O1 S1 C36 103.7(2) . . ?
O2 S1 C36 103.4(2) . . ?
O3 S1 O2 114.6(2) . . ?
O3 S1 C36 102.2(2) . . ?
F2 C36 S1 110.9(3) . . ?
F3 C36 S1 112.1(4) . . ?
F3 C36 F2 107.3(4) . . ?
F3 C36 F4 108.2(4) . . ?
F4 C36 S1 111.1(3) . . ?
F4 C36 F2 107.0(4) . . ?
O1B S1B O2B 114.9(4) . . ?
O1B S1B O3B 114.7(3) . . ?
O1B S1B C36B 105.5(6) . . ?
O1B S1B C36C 92.1(15) . . ?
O2B S1B O3B 117.7(3) . . ?
O2B S1B C36B 99.4(7) . . ?
O2B S1B C36C 106.1(16) . . ?
O3B S1B C36B 101.3(7) . . ?
O3B S1B C36C 107.4(16) . . ?
F2B C36B S1B 114.2(12) . . ?
F3B C36B S1B 110.1(12) . . ?
F3B C36B F2B 105.1(16) . . ?
F3B C36B F4B 107.4(15) . . ?
F4B C36B S1B 109.2(14) . . ?
F4B C36B F2B 110.7(14) . . ?
F2C C36C S1B 100(3) . . ?
F2C C36C F3C 112(4) . . ?
F3C C36C S1B 102(3) . . ?
F4C C36C S1B 127(4) . . ?
F4C C36C F2C 108(4) . . ?
F4C C36C F3C 109(4) . . ?

_olex2_date_sample_data_collection 2018-12-05
_olex2_exptl_crystal_mounting_method 'mounted in a polyimide loop'
_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 1.082
_oxdiff_exptl_absorpt_empirical_full_min 0.932
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Pentane, THF'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_complex_4-OTf
_database_code_depnum_ccdc_archive 'CCDC 1987630'
loop_
_audit_author_name
_audit_author_address
'Nathan Schley' 'Vanderbilt University'
_audit_update_record             
;
2020-03-02 deposited with the CCDC.	2020-07-06 downloaded from the CCDC.
;
_audit_creation_date             2019-10-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H45 P2 Ru, C F3 O3 S, C4 H10 O'
_chemical_formula_sum            'C51 H55 F3 O4 P2 Ru S'
_chemical_formula_weight         984.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         C51H55F3O4P2RuS
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.19031(12)
_cell_length_b                   19.05235(16)
_cell_length_c                   29.7018(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9161.92(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21323
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.2940
_cell_measurement_theta_min      2.9680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.328
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4080
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 -10 1 0.0418
10 2 -1 0.0697
3 12 -2 0.0680
-10 3 -5 0.0295
-6 10 -3 0.0492
1 -1 -19 0.0165
-1 1 20 0.0085

_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.026
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7.0000 -10.0000 0.9992 -0.0135 -0.4156 -0.9624
10.0000 2.0000 -1.0021 -0.0455 -0.9600 -0.1048
3.0000 12.0000 -2.0013 -0.0321 -0.5444 0.8576
-10.0000 3.0000 -4.9980 0.3074 0.8175 0.5184
-6.0000 10.0000 -2.9993 0.1084 0.3130 0.9450
0.8000 -1.0000 -18.9994 0.9790 -0.1600 -0.0129
-1.0000 1.0000 19.9994 -1.0288 0.1840 0.0137

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            46582
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.426
_diffrn_reflns_theta_min         2.976
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1506
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -20.00   1.00    3.00    --  -37.09 -57.00-150.00   84
  2  ω    -56.00  32.00   1.00    3.00    --  -37.09  38.00-180.00   88
  3  ω    -30.00  64.00   1.00    3.00    --   37.09 -77.00-150.00   94
  4  ω    -30.00  54.00   1.00    3.00    --   37.09 -57.00  30.00   84
  5  ω    -30.00  64.00   1.00    3.00    --   37.09 -77.00 -90.00   94
  6  ω     20.00 104.00   1.00    3.00    --   37.09  57.00   0.00   84
  7  ω     41.00 132.00   1.00   10.00    --  111.00 -30.00-150.00   91
  8  ω     43.00 138.00   1.00   10.00    --  111.00 -77.00-180.00   95
  9  ω     41.00 132.00   1.00   10.00    --  111.00 -30.00  30.00   91
 10  ω     41.00 132.00   1.00   10.00    --  111.00 -30.00 -60.00   91
 11  ω     44.00 129.00   1.00   10.00    --  111.00 -61.00-120.00   85
 12  ω     44.00 129.00   1.00   10.00    --  111.00 -61.00   0.00   85
 13  ω   -105.00 -47.00   1.00    3.00    --  -37.09 -77.00  60.00   58
 14  ω   -104.00 -20.00   1.00    3.00    --  -37.09 -57.00 120.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0078449000
_diffrn_orient_matrix_UB_12      -0.0092791000
_diffrn_orient_matrix_UB_13      -0.0513690000
_diffrn_orient_matrix_UB_21      -0.0910987000
_diffrn_orient_matrix_UB_22      -0.0216393000
_diffrn_orient_matrix_UB_23      0.0057255000
_diffrn_orient_matrix_UB_31      -0.0263939000
_diffrn_orient_matrix_UB_32      0.0773173000
_diffrn_orient_matrix_UB_33      -0.0044998000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8207
_reflns_number_total             9125
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.865
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         9125
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0417P)²+21.8696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0972
_refine_special_details          
'Metal hydride was located in the difference map and refined without restraint.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
 At 1.7 times of:
  All Ru(H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C50(H50A,H50B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43),
  C44(H44), C45(H45), C46(H46)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C48(H48A,H48B,H48C),
 C51(H51A,H51B,H51C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.47358(2) 0.63498(2) 0.35460(2) 0.01302(7) Uani 1 1 d . . . . .
H H 0.498(2) 0.6367(17) 0.4033(11) 0.022 Uiso 1 1 d R . . . .
P1 P 0.36008(4) 0.57973(3) 0.38559(2) 0.01430(13) Uani 1 1 d . . . . .
P2 P 0.42846(4) 0.74957(3) 0.36401(2) 0.01364(13) Uani 1 1 d . . . . .
C1 C 0.47116(17) 0.60428(16) 0.27827(9) 0.0200(6) Uani 1 1 d . . . . .
C2 C 0.48580(18) 0.54482(15) 0.30589(9) 0.0213(6) Uani 1 1 d . . . . .
H2 H 0.450028 0.506759 0.303859 0.026 Uiso 1 1 calc R . . . .
C3 C 0.55229(18) 0.54124(15) 0.33619(10) 0.0225(6) Uani 1 1 d . . . . .
H3 H 0.561244 0.500372 0.352607 0.027 Uiso 1 1 calc R . . . .
C4 C 0.60575(17) 0.59928(17) 0.34195(9) 0.0227(6) Uani 1 1 d . . . . .
C5 C 0.59036(16) 0.65979(16) 0.31615(9) 0.0213(6) Uani 1 1 d . . . . .
H5 H 0.624685 0.698611 0.319321 0.026 Uiso 1 1 calc R . . . .
C6 C 0.52312(17) 0.66270(15) 0.28522(9) 0.0199(6) Uani 1 1 d . . . . .
H6 H 0.513323 0.703921 0.269325 0.024 Uiso 1 1 calc R . . . .
C7 C 0.40509(19) 0.60380(18) 0.24284(10) 0.0288(7) Uani 1 1 d . . . . .
H7A H 0.352785 0.593339 0.256509 0.043 Uiso 1 1 calc GR . . . .
H7B H 0.417710 0.568721 0.220677 0.043 Uiso 1 1 calc GR . . . .
H7C H 0.402495 0.649023 0.228658 0.043 Uiso 1 1 calc GR . . . .
C8 C 0.68014(19) 0.5921(2) 0.37293(11) 0.0333(7) Uani 1 1 d . . . . .
H8 H 0.670234 0.551377 0.392355 0.040 Uiso 1 1 calc R . . . .
C9 C 0.7547(2) 0.5753(4) 0.34392(14) 0.078(2) Uani 1 1 d . . . . .
H9A H 0.745143 0.532327 0.327867 0.117 Uiso 1 1 calc GR . . . .
H9B H 0.802587 0.570234 0.362711 0.117 Uiso 1 1 calc GR . . . .
H9C H 0.763599 0.612717 0.322817 0.117 Uiso 1 1 calc GR . . . .
C10 C 0.6946(2) 0.6546(2) 0.40330(14) 0.0445(9) Uani 1 1 d . . . . .
H10A H 0.704494 0.695574 0.385268 0.067 Uiso 1 1 calc GR . . . .
H10B H 0.741667 0.645864 0.422125 0.067 Uiso 1 1 calc GR . . . .
H10C H 0.646743 0.662093 0.421785 0.067 Uiso 1 1 calc GR . . . .
C11 C 0.28939(16) 0.54701(14) 0.34229(9) 0.0171(5) Uani 1 1 d . . . . .
C12 C 0.23933(17) 0.59509(15) 0.31959(9) 0.0198(5) Uani 1 1 d . . . . .
H12 H 0.241047 0.642300 0.327501 0.024 Uiso 1 1 calc R . . . .
C13 C 0.18707(18) 0.57312(15) 0.28537(10) 0.0234(6) Uani 1 1 d . . . . .
H13 H 0.152964 0.605479 0.271089 0.028 Uiso 1 1 calc R . . . .
C14 C 0.18531(19) 0.50345(16) 0.27231(10) 0.0251(6) Uani 1 1 d . . . . .
H14 H 0.149775 0.488741 0.249594 0.030 Uiso 1 1 calc R . . . .
C15 C 0.23698(19) 0.45585(16) 0.29342(10) 0.0266(6) Uani 1 1 d . . . . .
H15 H 0.237094 0.409225 0.284152 0.032 Uiso 1 1 calc R . . . .
C16 C 0.28889(18) 0.47684(15) 0.32837(10) 0.0212(6) Uani 1 1 d . . . . .
H16 H 0.323089 0.444289 0.342403 0.025 Uiso 1 1 calc R . . . .
C17 C 0.38461(18) 0.50160(14) 0.41917(9) 0.0189(5) Uani 1 1 d . . . . .
C18 C 0.3214(2) 0.45573(16) 0.43228(10) 0.0271(6) Uani 1 1 d . . . . .
H18 H 0.267355 0.464479 0.423206 0.033 Uiso 1 1 calc R . . . .
C19 C 0.3384(2) 0.39760(17) 0.45857(11) 0.0327(7) Uani 1 1 d . . . . .
H19 H 0.296115 0.367226 0.466874 0.039 Uiso 1 1 calc R . . . .
C20 C 0.4187(2) 0.38469(17) 0.47251(11) 0.0339(7) Uani 1 1 d . . . . .
H20 H 0.430236 0.345373 0.489972 0.041 Uiso 1 1 calc R . . . .
C21 C 0.4815(2) 0.42990(18) 0.46061(11) 0.0332(7) Uani 1 1 d . . . . .
H21 H 0.535189 0.421453 0.470377 0.040 Uiso 1 1 calc R . . . .
C22 C 0.46443(18) 0.48832(16) 0.43390(10) 0.0245(6) Uani 1 1 d . . . . .
H22 H 0.506943 0.518682 0.425890 0.029 Uiso 1 1 calc R . . . .
C23 C 0.29208(17) 0.62433(14) 0.42597(9) 0.0199(6) Uani 1 1 d . . . . .
C24 C 0.2063(2) 0.6290(2) 0.42130(11) 0.0349(8) Uani 1 1 d . . . . .
H24 H 0.180528 0.608639 0.396536 0.042 Uiso 1 1 calc R . . . .
C25 C 0.1594(2) 0.6638(2) 0.45337(13) 0.0432(9) Uani 1 1 d . . . . .
H25 H 0.102317 0.666294 0.450027 0.052 Uiso 1 1 calc R . . . .
C26 C 0.1964(2) 0.69461(19) 0.49007(12) 0.0362(8) Uani 1 1 d . . . . .
H26 H 0.164715 0.719077 0.510952 0.043 Uiso 1 1 calc R . . . .
C27 C 0.2805(2) 0.68909(18) 0.49575(11) 0.0323(7) Uani 1 1 d . . . . .
H27 H 0.305816 0.709066 0.520764 0.039 Uiso 1 1 calc R . . . .
C28 C 0.32749(19) 0.65345(16) 0.46385(10) 0.0255(6) Uani 1 1 d . . . . .
H28 H 0.384153 0.649171 0.468180 0.031 Uiso 1 1 calc R . . . .
C29 C 0.49904(17) 0.81405(14) 0.33839(9) 0.0184(5) Uani 1 1 d . . . . .
C30 C 0.57866(19) 0.81775(16) 0.35635(11) 0.0270(6) Uani 1 1 d . . . . .
H30 H 0.593167 0.788739 0.380254 0.032 Uiso 1 1 calc R . . . .
C31 C 0.6365(2) 0.86434(18) 0.33887(13) 0.0353(8) Uani 1 1 d . . . . .
H31 H 0.689376 0.866192 0.350992 0.042 Uiso 1 1 calc R . . . .
C32 C 0.6154(2) 0.90767(19) 0.30367(12) 0.0378(8) Uani 1 1 d . . . . .
H32 H 0.654469 0.937896 0.291387 0.045 Uiso 1 1 calc R . . . .
C33 C 0.5363(2) 0.90616(19) 0.28668(11) 0.0363(8) Uani 1 1 d . . . . .
H33 H 0.521767 0.936482 0.263463 0.044 Uiso 1 1 calc R . . . .
C34 C 0.4779(2) 0.85978(16) 0.30387(10) 0.0265(6) Uani 1 1 d . . . . .
H34 H 0.424641 0.859413 0.292202 0.032 Uiso 1 1 calc R . . . .
C35 C 0.32765(16) 0.76595(13) 0.33837(9) 0.0163(5) Uani 1 1 d . . . . .
C36 C 0.25601(17) 0.77695(15) 0.36377(10) 0.0212(6) Uani 1 1 d . . . . .
H36 H 0.259513 0.780129 0.394957 0.025 Uiso 1 1 calc R . . . .
C37 C 0.17985(18) 0.78315(16) 0.34281(11) 0.0261(6) Uani 1 1 d . . . . .
H37 H 0.132651 0.790468 0.360023 0.031 Uiso 1 1 calc R . . . .
C38 C 0.17357(18) 0.77851(16) 0.29636(11) 0.0272(7) Uani 1 1 d . . . . .
H38 H 0.122400 0.783100 0.282451 0.033 Uiso 1 1 calc R . . . .
C39 C 0.24388(19) 0.76699(14) 0.27069(10) 0.0236(6) Uani 1 1 d . . . . .
H39 H 0.239859 0.763891 0.239522 0.028 Uiso 1 1 calc R . . . .
C40 C 0.32044(17) 0.76006(14) 0.29157(9) 0.0188(5) Uani 1 1 d . . . . .
H40 H 0.367214 0.751434 0.274252 0.023 Uiso 1 1 calc R . . . .
C41 C 0.42341(17) 0.79085(14) 0.41978(9) 0.0179(5) Uani 1 1 d . . . . .
C42 C 0.46639(19) 0.76288(16) 0.45608(10) 0.0254(6) Uani 1 1 d . . . . .
H42 H 0.496768 0.721868 0.452305 0.030 Uiso 1 1 calc R . . . .
C43 C 0.4646(2) 0.79542(18) 0.49799(11) 0.0303(7) Uani 1 1 d . . . . .
H43 H 0.492315 0.775436 0.522233 0.036 Uiso 1 1 calc R . . . .
C44 C 0.4212(2) 0.85788(18) 0.50364(11) 0.0317(7) Uani 1 1 d . . . . .
H44 H 0.418216 0.879045 0.531810 0.038 Uiso 1 1 calc R . . . .
C45 C 0.3828(2) 0.88802(17) 0.46702(12) 0.0332(7) Uani 1 1 d . . . . .
H45 H 0.355887 0.930825 0.470282 0.040 Uiso 1 1 calc R . . . .
C46 C 0.38395(19) 0.85509(16) 0.42521(10) 0.0263(6) Uani 1 1 d . . . . .
H46 H 0.358121 0.876194 0.400739 0.032 Uiso 1 1 calc R . . . .
S1 S 0.93893(5) 0.83883(4) 0.31829(2) 0.02579(16) Uani 1 1 d . . . . .
F1 F 0.8300(2) 0.7687(2) 0.36422(13) 0.1040(13) Uani 1 1 d . . . . .
F2 F 0.86676(19) 0.86763(18) 0.39456(9) 0.0810(10) Uani 1 1 d . . . . .
F3 F 0.9491(2) 0.77611(19) 0.39622(9) 0.0892(11) Uani 1 1 d . . . . .
O1 O 0.87261(17) 0.87718(14) 0.29778(9) 0.0441(6) Uani 1 1 d . . . . .
O2 O 1.00750(15) 0.87997(12) 0.33261(9) 0.0361(5) Uani 1 1 d . . . . .
O3 O 0.95930(16) 0.77303(13) 0.29666(9) 0.0410(6) Uani 1 1 d . . . . .
C47 C 0.8945(3) 0.8112(3) 0.37092(14) 0.0543(11) Uani 1 1 d . . . . .
O4 O 0.40564(19) 0.98425(17) 0.58268(10) 0.0570(8) Uani 1 1 d . . . . .
C48 C 0.2888(4) 1.0241(2) 0.54227(17) 0.0679(15) Uani 1 1 d . . . . .
H48A H 0.271631 1.052489 0.517266 0.102 Uiso 1 1 calc GR . . . .
H48B H 0.258980 1.037936 0.568755 0.102 Uiso 1 1 calc GR . . . .
H48C H 0.277620 0.975624 0.535817 0.102 Uiso 1 1 calc GR . . . .
C49 C 0.3809(4) 1.0339(2) 0.55013(16) 0.0655(14) Uani 1 1 d . . . . .
H49A H 0.411042 1.026595 0.522301 0.079 Uiso 1 1 calc R . . . .
H49B H 0.391965 1.081070 0.560776 0.079 Uiso 1 1 calc R . . . .
C50 C 0.4883(3) 0.9915(4) 0.5952(2) 0.096(3) Uani 1 1 d . . . . .
H50A H 0.497339 1.037870 0.607757 0.115 Uiso 1 1 calc R . . . .
H50B H 0.523373 0.986453 0.568912 0.115 Uiso 1 1 calc R . . . .
C51 C 0.5097(3) 0.9389(4) 0.6281(2) 0.092(2) Uani 1 1 d . . . . .
H51A H 0.500259 0.893091 0.615677 0.138 Uiso 1 1 calc GR . . . .
H51B H 0.476173 0.944998 0.654469 0.138 Uiso 1 1 calc GR . . . .
H51C H 0.566903 0.943627 0.636056 0.138 Uiso 1 1 calc GR . . . .


_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 H 1.50(3) . ?
Ru1 P1 2.3091(7) . ?
Ru1 P2 2.3192(7) . ?
Ru1 C1 2.342(3) . ?
Ru1 C2 2.255(3) . ?
Ru1 C3 2.261(3) . ?
Ru1 C4 2.277(3) . ?
Ru1 C5 2.259(3) . ?
Ru1 C6 2.273(3) . ?
P1 C11 1.831(3) . ?
P1 C17 1.835(3) . ?
P1 C23 1.836(3) . ?
P2 C29 1.842(3) . ?
P2 C35 1.828(3) . ?
P2 C41 1.836(3) . ?
C1 C2 1.419(4) . ?
C1 C6 1.410(4) . ?
C1 C7 1.501(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.405(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.415(4) . ?
C4 C5 1.406(4) . ?
C4 C8 1.522(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.425(4) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8 0.9800 . ?
C8 C9 1.517(5) . ?
C8 C10 1.512(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.397(4) . ?
C11 C16 1.399(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.383(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.394(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.401(4) . ?
C17 C22 1.388(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.383(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.386(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.395(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.399(4) . ?
C23 C28 1.379(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.387(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.376(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.376(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.392(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.397(4) . ?
C29 C34 1.388(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.390(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.375(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.377(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.391(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.399(4) . ?
C35 C40 1.400(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.386(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.386(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.388(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.392(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.389(4) . ?
C41 C46 1.390(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.391(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.392(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.378(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.391(4) . ?
C46 H46 0.9300 . ?
S1 O1 1.435(2) . ?
S1 O2 1.424(2) . ?
S1 O3 1.447(2) . ?
S1 C47 1.799(4) . ?
F1 C47 1.337(5) . ?
F2 C47 1.361(6) . ?
F3 C47 1.339(5) . ?
O4 C49 1.410(6) . ?
O4 C50 1.396(6) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C48 C49 1.521(8) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.441(10) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 H 80.6(13) . . ?
P1 Ru1 P2 97.49(2) . . ?
P1 Ru1 C1 105.00(7) . . ?
P2 Ru1 H 87.0(12) . . ?
P2 Ru1 C1 110.27(7) . . ?
C1 Ru1 H 160.6(13) . . ?
C2 Ru1 H 127.7(12) . . ?
C2 Ru1 P1 88.76(8) . . ?
C2 Ru1 P2 145.31(8) . . ?
C2 Ru1 C1 35.89(10) . . ?
C2 Ru1 C3 36.25(11) . . ?
C2 Ru1 C4 65.42(11) . . ?
C2 Ru1 C5 76.20(11) . . ?
C2 Ru1 C6 64.18(10) . . ?
C3 Ru1 H 95.8(13) . . ?
C3 Ru1 P1 100.66(8) . . ?
C3 Ru1 P2 161.85(8) . . ?
C3 Ru1 C1 65.04(10) . . ?
C3 Ru1 C4 36.33(11) . . ?
C3 Ru1 C6 76.44(10) . . ?
C4 Ru1 H 85.2(13) . . ?
C4 Ru1 P1 132.66(8) . . ?
C4 Ru1 P2 126.67(8) . . ?
C4 Ru1 C1 77.37(10) . . ?
C5 Ru1 H 105.2(13) . . ?
C5 Ru1 P1 164.37(8) . . ?
C5 Ru1 P2 97.33(8) . . ?
C5 Ru1 C1 64.96(10) . . ?
C5 Ru1 C3 64.61(11) . . ?
C5 Ru1 C4 36.13(11) . . ?
C5 Ru1 C6 36.66(10) . . ?
C6 Ru1 H 140.9(13) . . ?
C6 Ru1 P1 138.42(8) . . ?
C6 Ru1 P2 90.09(7) . . ?
C6 Ru1 C1 35.55(10) . . ?
C6 Ru1 C4 65.68(10) . . ?
C11 P1 Ru1 111.88(9) . . ?
C11 P1 C17 103.93(13) . . ?
C11 P1 C23 103.97(13) . . ?
C17 P1 Ru1 114.46(9) . . ?
C17 P1 C23 98.64(13) . . ?
C23 P1 Ru1 121.77(9) . . ?
C29 P2 Ru1 112.49(9) . . ?
C35 P2 Ru1 113.06(8) . . ?
C35 P2 C29 105.54(12) . . ?
C35 P2 C41 105.25(12) . . ?
C41 P2 Ru1 121.74(9) . . ?
C41 P2 C29 96.59(12) . . ?
C2 C1 Ru1 68.71(15) . . ?
C2 C1 C7 121.3(3) . . ?
C6 C1 Ru1 69.59(15) . . ?
C6 C1 C2 116.5(3) . . ?
C6 C1 C7 122.2(3) . . ?
C7 C1 Ru1 133.82(19) . . ?
Ru1 C2 H2 125.5 . . ?
C1 C2 Ru1 75.40(16) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 Ru1 72.13(16) . . ?
C3 C2 C1 122.5(3) . . ?
C3 C2 H2 118.8 . . ?
Ru1 C3 H3 128.5 . . ?
C2 C3 Ru1 71.62(15) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.5(3) . . ?
C4 C3 Ru1 72.43(16) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 Ru1 71.24(15) . . ?
C3 C4 C8 119.1(3) . . ?
C5 C4 Ru1 71.25(15) . . ?
C5 C4 C3 117.8(3) . . ?
C5 C4 C8 122.9(3) . . ?
C8 C4 Ru1 132.1(2) . . ?
Ru1 C5 H5 128.0 . . ?
C4 C5 Ru1 72.62(16) . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(3) . . ?
C6 C5 Ru1 72.23(15) . . ?
C6 C5 H5 119.4 . . ?
Ru1 C6 H6 126.6 . . ?
C1 C6 Ru1 74.86(16) . . ?
C1 C6 C5 121.3(3) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 Ru1 71.12(15) . . ?
C5 C6 H6 119.4 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8 107.3 . . ?
C9 C8 C4 107.8(3) . . ?
C9 C8 H8 107.3 . . ?
C10 C8 C4 114.3(3) . . ?
C10 C8 H8 107.3 . . ?
C10 C8 C9 112.4(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P1 118.6(2) . . ?
C12 C11 C16 118.7(2) . . ?
C16 C11 P1 122.4(2) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.3(3) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 120.9(3) . . ?
C16 C15 H15 119.5 . . ?
C11 C16 H16 120.1 . . ?
C15 C16 C11 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C18 C17 P1 119.9(2) . . ?
C22 C17 P1 121.4(2) . . ?
C22 C17 C18 118.6(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.9(3) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.9(3) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 120.6(3) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 P1 124.1(2) . . ?
C28 C23 P1 118.0(2) . . ?
C28 C23 C24 117.9(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.7(3) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.6(3) . . ?
C28 C27 H27 120.2 . . ?
C23 C28 C27 121.6(3) . . ?
C23 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C30 C29 P2 116.6(2) . . ?
C34 C29 P2 124.8(2) . . ?
C34 C29 C30 118.5(3) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.7(3) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(3) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.8(3) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.7(3) . . ?
C34 C33 H33 119.6 . . ?
C29 C34 C33 120.2(3) . . ?
C29 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 P2 122.8(2) . . ?
C40 C35 P2 118.3(2) . . ?
C40 C35 C36 118.6(2) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.5(3) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(3) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.8(3) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0(3) . . ?
C40 C39 H39 120.0 . . ?
C35 C40 H40 119.7 . . ?
C39 C40 C35 120.6(3) . . ?
C39 C40 H40 119.7 . . ?
C42 C41 P2 120.9(2) . . ?
C42 C41 C46 118.6(3) . . ?
C46 C41 P2 120.2(2) . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C43 120.9(3) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0(3) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.4 . . ?
C45 C44 C43 119.2(3) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 119.6 . . ?
C44 C45 C46 120.7(3) . . ?
C46 C45 H45 119.6 . . ?
C41 C46 C45 120.4(3) . . ?
C41 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
O1 S1 O3 115.05(16) . . ?
O1 S1 C47 102.6(2) . . ?
O2 S1 O1 115.46(16) . . ?
O2 S1 O3 115.58(15) . . ?
O2 S1 C47 102.33(18) . . ?
O3 S1 C47 102.9(2) . . ?
F1 C47 S1 111.1(3) . . ?
F1 C47 F2 107.3(4) . . ?
F1 C47 F3 107.3(4) . . ?
F2 C47 S1 110.4(3) . . ?
F3 C47 S1 111.7(3) . . ?
F3 C47 F2 108.8(4) . . ?
C50 O4 C49 112.9(5) . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
O4 C49 C48 107.6(4) . . ?
O4 C49 H49A 110.2 . . ?
O4 C49 H49B 110.2 . . ?
C48 C49 H49A 110.2 . . ?
C48 C49 H49B 110.2 . . ?
H49A C49 H49B 108.5 . . ?
O4 C50 H50A 109.7 . . ?
O4 C50 H50B 109.7 . . ?
O4 C50 C51 110.0(6) . . ?
H50A C50 H50B 108.2 . . ?
C51 C50 H50A 109.7 . . ?
C51 C50 H50B 109.7 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

_olex2_date_sample_data_collection 2019-10-29
_olex2_exptl_crystal_mounting_method 'mounted in a polyimide loop'
_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 1.120
_oxdiff_exptl_absorpt_empirical_full_min 0.900
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol/Et2O'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_complex_2
_database_code_depnum_ccdc_archive 'CCDC 1960835'
loop_
_audit_author_name
_audit_author_address
'Nathan Schley'
;Vanderbilt University
United States of America
;
_audit_update_record             
;
2019-10-22 deposited with the CCDC.	2020-07-06 downloaded from the CCDC.
;
_audit_creation_date             2019-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H42 N O P2 Ru, C Cl2, C F3 O3 S'
_chemical_formula_sum            'C41 H42 Cl2 F3 N O4 P2 Ru S'
_chemical_formula_weight         935.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         C41H42Cl2F3NO4P2RuS
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.27473(16)
_cell_length_b                   15.7066(2)
_cell_length_c                   25.7096(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.2812(14)
_cell_angle_gamma                90
_cell_volume                     4145.77(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13837
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.0720
_cell_measurement_theta_min      3.2750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.915
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1912
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -10 1 0.0262
0 10 -1 0.0102
7 -1 -2 0.0714
-7 1 2 0.0714
-1 -1 -16 0.0154
1 1 16 0.0010

_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.016
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 -10.0000 1.0002 0.0576 -0.1655 0.9667
0.0000 10.0000 -1.0002 -0.0576 0.1655 -0.9667
7.0000 -1.0000 -1.9997 0.3352 -0.9978 -0.0965
-7.0000 1.0000 1.9997 -0.3352 0.9978 0.0965
-1.0000 -1.0000 -16.0000 -0.9482 -0.2507 0.0538
1.0000 1.0000 16.0000 0.9482 0.2507 -0.0538

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            31977
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.240
_diffrn_reflns_theta_min         3.298
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1506
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00 -10.00   1.00    5.00    --  -37.09 -77.00-180.00   95
  2  ω    -90.00  -2.00   1.00    5.00    --  -37.09 125.00  90.00   88
  3  ω    -90.00  -2.00   1.00    5.00    --  -37.09 125.00  30.00   88
  4  ω   -108.00  -8.00   1.00    5.00    --  -37.09 -19.00-150.00  100
  5  ω    -30.00  64.00   1.00    5.00    --   37.09 -77.00-150.00   94
  6  ω     20.00 104.00   1.00    5.00    --   37.09  57.00   0.00   84
  7  ω     18.00 106.00   1.00    5.00    --   37.09  38.00  60.00   88
  8  ω     23.00  90.00   1.00    5.00    --   37.09-125.00-120.00   67
  9  ω    -32.00  56.00   1.00    5.00    --   37.09 -38.00-150.00   88
 10  ω      1.00  76.00   1.00    5.00    --   37.09 -99.00 150.00   75
 11  ω     90.00 178.00   1.00   30.00    --  111.00  30.00 150.00   88
 12  ω     40.00 149.00   1.00   30.00    --  111.00 -15.00  90.00  109
 13  ω     43.00 128.00   1.00   30.00    --  111.00 -45.00 120.00   85
 14  ω    100.00 178.00   1.00   30.00    --  111.00 111.00-150.00   78
 15  ω     42.00 109.00   1.00   30.00    --  111.00 -94.00 -30.00   67
 16  ω     43.00 128.00   1.00   30.00    --  111.00 -45.00-150.00   85
 17  ω     42.00 109.00   1.00   30.00    --  111.00 -94.00 -90.00   67
 18  ω     93.00 178.00   1.00   30.00    --  111.00  61.00 -90.00   85
 19  ω    -56.00  32.00   1.00    5.00    --  -37.09  38.00  30.00   88
 20  ω     10.00 105.00   1.00    5.00    --   37.09  77.00 -90.00   95
 21  ω     10.00  82.00   1.00    5.00    --   37.09  77.00  30.00   72
 22  ω     20.00 104.00   1.00    5.00    --   37.09  57.00 120.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0636448000
_diffrn_orient_matrix_UB_12      -0.0002299000
_diffrn_orient_matrix_UB_13      0.0552973000
_diffrn_orient_matrix_UB_21      -0.1333270000
_diffrn_orient_matrix_UB_22      0.0188375000
_diffrn_orient_matrix_UB_23      0.0228227000
_diffrn_orient_matrix_UB_31      -0.0263028000
_diffrn_orient_matrix_UB_32      -0.0962442000
_diffrn_orient_matrix_UB_33      0.0042955000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7147
_reflns_number_total             8168
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.258
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         8168
_refine_ls_number_restraints     267
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0742
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1048P)²+22.0279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1997
_refine_ls_wR_factor_ref         0.2066
_refine_special_details          
'The disordered dichloromethane was modeled over two positions using similarity restraints placed on the atom thermal parameters and C-Cl bond lengths. The disordered triflate was modeled over two positions using a fragment-based approach (Guzei, I. A. (2014). J. Appl. Crystallogr. 47, 806-809.) with similarity restraints placed on the atom thermal parameters.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl2-C41 \\sim Cl1A-C41A
 with sigma of 0.02
 Cl1-C41 \\sim Cl2A-C41A
 with sigma of 0.02
 Cl2-Cl1 \\sim Cl1A-Cl2A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
S1 \\sim F1 \\sim F2 \\sim F3 \\sim O2 \\sim O3 \\sim O4 \\sim C40 \\sim S1A
\\sim F1A \\sim F2A \\sim F3A \\sim O2A \\sim O3A \\sim O4A \\sim C40A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Cl1A \\sim Cl2A \\sim C41A \\sim Cl1 \\sim Cl2 \\sim C41: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(S1A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(C40A)=1-
 FVAR(1)
 Sof(S1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(O2)=Sof(O3)=Sof(O4)=Sof(C40)=FVAR(1)
 Sof(Cl1A)=Sof(Cl2A)=Sof(C41A)=1-FVAR(2)
 Sof(Cl1)=Sof(Cl2)=Sof(C41)=FVAR(2)
5.a Free rotating group:
 S1(F1,F2,F3,O2,O3,O4,C40), S1A(F1A,F2A,F3A,O2A,O3A,O4A,C40A)
5.b Ternary CH refined with riding coordinates:
 C3(H3)
5.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C4(H4A,H4B), C5(H5A,H5B), C12(H12A,H12B), C13(H13A,
 H13B), C14(H14A,H14B), C15(H15A,H15B)
5.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29),
  C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37),
 C38(H38), C39(H39)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.39028(4) 0.44443(2) 0.69590(2) 0.02496(15) Uani 1 1 d . . . . .
P1 P 0.44468(14) 0.44657(9) 0.61062(6) 0.0276(3) Uani 1 1 d . . . . .
P2 P 0.47360(14) 0.57738(8) 0.71323(6) 0.0269(3) Uani 1 1 d . . . . .
O1 O -0.1757(6) 0.3474(6) 0.7482(4) 0.105(3) Uani 1 1 d . . . . .
N1 N 0.1002(6) 0.3559(4) 0.7428(3) 0.0510(15) Uani 1 1 d . . . . .
C1 C 0.3692(6) 0.5426(4) 0.5825(2) 0.0329(12) Uani 1 1 d . . . . .
H1A H 0.417669 0.593100 0.593012 0.039 Uiso 1 1 calc R . . . .
H1B H 0.364418 0.539515 0.544742 0.039 Uiso 1 1 calc R . . . .
C2 C 0.2323(6) 0.5434(4) 0.6045(3) 0.0349(13) Uani 1 1 d . . . . .
H2A H 0.178204 0.502671 0.585173 0.042 Uiso 1 1 calc R . . . .
H2B H 0.194347 0.599330 0.598834 0.042 Uiso 1 1 calc R . . . .
C3 C 0.2292(5) 0.5217(4) 0.6632(3) 0.0326(13) Uani 1 1 d . . . . .
H3 H 0.149578 0.488658 0.667717 0.039 Uiso 1 1 calc R . . . .
C4 C 0.2159(6) 0.6027(4) 0.6959(3) 0.0355(13) Uani 1 1 d . . . . .
H4A H 0.145229 0.637516 0.681463 0.043 Uiso 1 1 calc R . . . .
H4B H 0.196134 0.587759 0.731293 0.043 Uiso 1 1 calc R . . . .
C5 C 0.3429(5) 0.6523(3) 0.6956(2) 0.0303(12) Uani 1 1 d . . . . .
H5A H 0.341640 0.698567 0.720555 0.036 Uiso 1 1 calc R . . . .
H5B H 0.355616 0.675960 0.661351 0.036 Uiso 1 1 calc R . . . .
C6 C 0.2330(6) 0.3586(4) 0.7406(2) 0.0348(13) Uani 1 1 d . . . . .
C7 C 0.3092(6) 0.4113(4) 0.7749(2) 0.0324(12) Uani 1 1 d . . . . .
H7 H 0.269072 0.450641 0.796073 0.039 Uiso 1 1 calc R . . . .
C8 C 0.4466(7) 0.4034(4) 0.7767(2) 0.0371(14) Uani 1 1 d . . . . .
H8 H 0.494463 0.435247 0.801252 0.045 Uiso 1 1 calc R . . . .
C9 C 0.5141(6) 0.3502(4) 0.7435(3) 0.0394(15) Uani 1 1 d . . . . .
H9 H 0.604012 0.343372 0.746712 0.047 Uiso 1 1 calc R . . . .
C10 C 0.4375(7) 0.3071(4) 0.7047(3) 0.0405(15) Uani 1 1 d . . . . .
H10 H 0.478522 0.274765 0.679833 0.049 Uiso 1 1 calc R . . . .
C11 C 0.2999(6) 0.3123(4) 0.7029(2) 0.0360(13) Uani 1 1 d . . . . .
H11 H 0.252567 0.284690 0.676294 0.043 Uiso 1 1 calc R . . . .
C12 C 0.0186(8) 0.3167(7) 0.7005(4) 0.076(3) Uani 1 1 d . . . . .
H12A H 0.065241 0.269779 0.685282 0.091 Uiso 1 1 calc R . . . .
H12B H -0.000248 0.358465 0.673410 0.091 Uiso 1 1 calc R . . . .
C13 C -0.1080(10) 0.2845(8) 0.7222(5) 0.088(4) Uani 1 1 d . . . . .
H13A H -0.163160 0.262569 0.693757 0.105 Uiso 1 1 calc R . . . .
H13B H -0.088622 0.237919 0.745967 0.105 Uiso 1 1 calc R . . . .
C14 C -0.0973(9) 0.3782(9) 0.7901(5) 0.096(4) Uani 1 1 d . . . . .
H14A H -0.077605 0.331701 0.813976 0.116 Uiso 1 1 calc R . . . .
H14B H -0.145811 0.420690 0.808701 0.116 Uiso 1 1 calc R . . . .
C15 C 0.0276(9) 0.4168(7) 0.7736(4) 0.069(3) Uani 1 1 d . . . . .
H15A H 0.009101 0.467489 0.753090 0.082 Uiso 1 1 calc R . . . .
H15B H 0.080106 0.433357 0.804148 0.082 Uiso 1 1 calc R . . . .
C16 C 0.3701(6) 0.3623(4) 0.5690(2) 0.0340(13) Uani 1 1 d . . . . .
C17 C 0.4345(7) 0.3264(4) 0.5277(2) 0.0379(14) Uani 1 1 d . . . . .
H17 H 0.520152 0.341712 0.522006 0.045 Uiso 1 1 calc R . . . .
C18 C 0.3713(8) 0.2676(5) 0.4950(3) 0.0453(16) Uani 1 1 d . . . . .
H18 H 0.414732 0.244209 0.467348 0.054 Uiso 1 1 calc R . . . .
C19 C 0.2447(8) 0.2440(5) 0.5033(3) 0.0495(18) Uani 1 1 d . . . . .
H19 H 0.202927 0.205072 0.481075 0.059 Uiso 1 1 calc R . . . .
C20 C 0.1792(7) 0.2779(4) 0.5447(3) 0.0432(15) Uani 1 1 d . . . . .
H20 H 0.094243 0.261254 0.550720 0.052 Uiso 1 1 calc R . . . .
C21 C 0.2418(6) 0.3370(4) 0.5770(3) 0.0375(13) Uani 1 1 d . . . . .
H21 H 0.197727 0.360262 0.604513 0.045 Uiso 1 1 calc R . . . .
C22 C 0.6121(6) 0.4459(4) 0.5907(2) 0.0341(13) Uani 1 1 d . . . . .
C23 C 0.6890(6) 0.3739(5) 0.6019(3) 0.0424(15) Uani 1 1 d . . . . .
H23 H 0.656518 0.329723 0.621717 0.051 Uiso 1 1 calc R . . . .
C24 C 0.8152(7) 0.3690(6) 0.5832(3) 0.0507(18) Uani 1 1 d . . . . .
H24 H 0.865320 0.320504 0.589636 0.061 Uiso 1 1 calc R . . . .
C25 C 0.8652(7) 0.4354(6) 0.5554(3) 0.054(2) Uani 1 1 d . . . . .
H25 H 0.949643 0.432511 0.543756 0.065 Uiso 1 1 calc R . . . .
C26 C 0.7896(7) 0.5063(6) 0.5449(3) 0.0500(18) Uani 1 1 d . . . . .
H26 H 0.823154 0.551107 0.525989 0.060 Uiso 1 1 calc R . . . .
C27 C 0.6652(6) 0.5112(5) 0.5622(2) 0.0399(14) Uani 1 1 d . . . . .
H27 H 0.615533 0.559480 0.554714 0.048 Uiso 1 1 calc R . . . .
C28 C 0.6216(6) 0.6150(4) 0.6844(2) 0.0306(12) Uani 1 1 d . . . . .
C29 C 0.6326(6) 0.6979(4) 0.6651(2) 0.0308(12) Uani 1 1 d . . . . .
H29 H 0.561618 0.734661 0.665147 0.037 Uiso 1 1 calc R . . . .
C30 C 0.7500(6) 0.7250(4) 0.6458(2) 0.0356(13) Uani 1 1 d . . . . .
H30 H 0.756529 0.779834 0.632474 0.043 Uiso 1 1 calc R . . . .
C31 C 0.8573(6) 0.6718(4) 0.6460(3) 0.0402(14) Uani 1 1 d . . . . .
H31 H 0.935274 0.690385 0.632769 0.048 Uiso 1 1 calc R . . . .
C32 C 0.8469(6) 0.5899(4) 0.6665(3) 0.0397(14) Uani 1 1 d . . . . .
H32 H 0.919328 0.554347 0.667878 0.048 Uiso 1 1 calc R . . . .
C33 C 0.7297(6) 0.5612(4) 0.6847(3) 0.0363(13) Uani 1 1 d . . . . .
H33 H 0.722965 0.505891 0.697212 0.044 Uiso 1 1 calc R . . . .
C34 C 0.5076(7) 0.5991(4) 0.7829(3) 0.0406(15) Uani 1 1 d . . . . .
C35 C 0.4041(8) 0.6175(4) 0.8145(3) 0.0470(17) Uani 1 1 d . . . . .
H35 H 0.319909 0.620244 0.799949 0.056 Uiso 1 1 calc R . . . .
C36 C 0.4254(10) 0.6320(5) 0.8676(3) 0.060(2) Uani 1 1 d . . . . .
H36 H 0.355561 0.644110 0.888320 0.072 Uiso 1 1 calc R . . . .
C37 C 0.5485(12) 0.6283(6) 0.8894(3) 0.075(3) Uani 1 1 d . . . . .
H37 H 0.562776 0.638541 0.924750 0.090 Uiso 1 1 calc R . . . .
C38 C 0.6523(10) 0.6093(5) 0.8585(3) 0.061(2) Uani 1 1 d . . . . .
H38 H 0.735845 0.606043 0.873680 0.074 Uiso 1 1 calc R . . . .
C39 C 0.6337(8) 0.5950(4) 0.8048(3) 0.0445(16) Uani 1 1 d . . . . .
H39 H 0.703931 0.582975 0.784251 0.053 Uiso 1 1 calc R . . . .
Cl1A Cl -0.505(2) 0.4074(12) 0.9216(8) 0.196(6) Uani 0.311(6) 1 d D U P A 2
Cl2A Cl -0.281(2) 0.2752(14) 0.9497(9) 0.201(5) Uani 0.311(6) 1 d D U P A 2
C41A C -0.349(5) 0.377(3) 0.961(2) 0.170(6) Uani 0.311(6) 1 d D U P A 2
Cl1 Cl -0.3575(7) 0.3496(5) 0.9023(3) 0.145(3) Uani 0.689(6) 1 d D U P A 1
Cl2 Cl -0.1135(9) 0.2720(4) 0.9418(3) 0.170(3) Uani 0.689(6) 1 d D U P A 1
C41 C -0.223(3) 0.3697(18) 0.9443(12) 0.163(5) Uani 0.689(6) 1 d D U P A 1
S1 S 0.0451(6) 0.5994(4) 0.8687(2) 0.1039(19) Uani 0.548(5) 1 d . U P B -2
F1 F -0.0415(12) 0.4576(5) 0.9119(4) 0.155(5) Uani 0.548(5) 1 d G U P B -2
F2 F -0.0961(9) 0.5723(7) 0.9512(3) 0.112(4) Uani 0.548(5) 1 d G U P B -2
F3 F 0.0999(10) 0.5254(8) 0.9599(3) 0.141(4) Uani 0.548(5) 1 d G U P B -2
O2 O -0.0751(8) 0.6021(8) 0.8377(3) 0.162(6) Uani 0.548(5) 1 d G U P B -2
O3 O 0.1477(8) 0.5488(5) 0.8475(3) 0.102(4) Uani 0.548(5) 1 d G U P B -2
O4 O 0.0856(10) 0.6791(4) 0.8922(4) 0.134(5) Uani 0.548(5) 1 d G U P B -2
C40 C -0.0003(8) 0.5356(4) 0.9257(2) 0.116(3) Uani 0.548(5) 1 d G U P B -2
S1A S 0.0578(7) 0.5755(4) 0.9071(3) 0.107(2) Uani 0.452(5) 1 d . U P B -1
F1A F 0.0992(15) 0.4083(4) 0.9069(5) 0.142(6) Uani 0.452(5) 1 d G U P B -1
F2A F 0.1511(15) 0.4690(8) 0.9798(4) 0.143(6) Uani 0.452(5) 1 d G U P B -1
F3A F 0.2743(9) 0.4831(8) 0.9148(6) 0.181(8) Uani 0.452(5) 1 d G U P B -1
O2A O 0.0694(14) 0.5740(7) 0.8513(3) 0.119(5) Uani 0.452(5) 1 d G U P B -1
O3A O -0.0706(7) 0.5580(8) 0.9252(6) 0.145(5) Uani 0.452(5) 1 d G U P B -1
O4A O 0.1284(12) 0.6429(5) 0.9342(5) 0.116(5) Uani 0.452(5) 1 d G U P B -1
C40A C 0.1500(9) 0.4793(5) 0.9282(4) 0.116(4) Uani 0.452(5) 1 d G U P B -1


_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 P1 2.2843(15) . ?
Ru1 P2 2.2938(14) . ?
Ru1 C3 2.193(6) . ?
Ru1 C6 2.429(6) . ?
Ru1 C7 2.287(6) . ?
Ru1 C8 2.230(6) . ?
Ru1 C9 2.277(6) . ?
Ru1 C10 2.220(6) . ?
Ru1 C11 2.283(6) . ?
P1 C1 1.832(6) . ?
P1 C16 1.849(6) . ?
P1 C22 1.815(7) . ?
P2 C5 1.829(6) . ?
P2 C28 1.816(6) . ?
P2 C34 1.843(7) . ?
O1 C13 1.394(16) . ?
O1 C14 1.406(16) . ?
N1 C6 1.368(8) . ?
N1 C12 1.480(11) . ?
N1 C15 1.465(12) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.537(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.549(9) . ?
C3 H3 0.9800 . ?
C3 C4 1.534(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.519(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.421(9) . ?
C6 C11 1.414(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.417(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.399(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.419(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.414(10) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.522(12) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.496(13) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.392(9) . ?
C16 C21 1.400(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.393(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.377(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.389(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.386(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.403(9) . ?
C22 C27 1.384(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.403(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.376(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.378(12) . ?
C26 H26 0.9300 . ?
C26 C27 1.372(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.400(8) . ?
C28 C33 1.395(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.389(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.383(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.395(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.386(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.394(10) . ?
C34 C39 1.393(10) . ?
C35 H35 0.9300 . ?
C35 C36 1.394(10) . ?
C36 H36 0.9300 . ?
C36 C37 1.363(14) . ?
C37 H37 0.9300 . ?
C37 C38 1.387(14) . ?
C38 H38 0.9300 . ?
C38 C39 1.406(10) . ?
C39 H39 0.9300 . ?
Cl1A C41A 1.92(4) . ?
Cl2A C41A 1.77(3) . ?
Cl1 C41 1.75(3) . ?
Cl2 C41 1.91(3) . ?
S1 O2 1.4443 . ?
S1 O3 1.4422 . ?
S1 O4 1.4454 . ?
S1 C40 1.8501 . ?
F1 C40 1.3388 . ?
F2 C40 1.3355 . ?
F3 C40 1.3374 . ?
S1A O2A 1.4436 . ?
S1A O3A 1.4426 . ?
S1A O4A 1.4454 . ?
S1A C40A 1.8522 . ?
F1A C40A 1.3392 . ?
F2A C40A 1.3369 . ?
F3A C40A 1.3361 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 P2 93.98(5) . . ?
P1 Ru1 C6 130.96(16) . . ?
P1 Ru1 C7 165.46(16) . . ?
P2 Ru1 C6 131.56(16) . . ?
C3 Ru1 P1 80.42(18) . . ?
C3 Ru1 P2 80.83(16) . . ?
C3 Ru1 C6 89.0(2) . . ?
C3 Ru1 C7 99.8(2) . . ?
C3 Ru1 C8 132.9(3) . . ?
C3 Ru1 C9 164.4(2) . . ?
C3 Ru1 C10 137.3(3) . . ?
C3 Ru1 C11 103.3(2) . . ?
C7 Ru1 P2 100.43(16) . . ?
C7 Ru1 C6 34.9(2) . . ?
C8 Ru1 P1 146.54(19) . . ?
C8 Ru1 P2 90.06(16) . . ?
C8 Ru1 C6 63.3(2) . . ?
C8 Ru1 C7 36.5(2) . . ?
C8 Ru1 C9 36.1(3) . . ?
C8 Ru1 C11 75.8(2) . . ?
C9 Ru1 P1 111.88(19) . . ?
C9 Ru1 P2 106.93(18) . . ?
C9 Ru1 C6 75.7(2) . . ?
C9 Ru1 C7 65.8(2) . . ?
C9 Ru1 C11 65.6(2) . . ?
C10 Ru1 P1 92.92(18) . . ?
C10 Ru1 P2 141.9(2) . . ?
C10 Ru1 C6 63.9(2) . . ?
C10 Ru1 C7 77.0(2) . . ?
C10 Ru1 C8 65.0(2) . . ?
C10 Ru1 C9 36.7(3) . . ?
C10 Ru1 C11 36.6(3) . . ?
C11 Ru1 P1 101.80(17) . . ?
C11 Ru1 P2 164.13(17) . . ?
C11 Ru1 C6 34.7(2) . . ?
C11 Ru1 C7 63.9(2) . . ?
C1 P1 Ru1 106.0(2) . . ?
C1 P1 C16 101.6(3) . . ?
C16 P1 Ru1 115.7(2) . . ?
C22 P1 Ru1 122.8(2) . . ?
C22 P1 C1 106.5(3) . . ?
C22 P1 C16 102.0(3) . . ?
C5 P2 Ru1 105.82(18) . . ?
C5 P2 C34 103.3(3) . . ?
C28 P2 Ru1 122.0(2) . . ?
C28 P2 C5 107.9(3) . . ?
C28 P2 C34 101.9(3) . . ?
C34 P2 Ru1 114.3(2) . . ?
C13 O1 C14 109.3(8) . . ?
C6 N1 C12 121.3(7) . . ?
C6 N1 C15 122.1(7) . . ?
C15 N1 C12 112.5(8) . . ?
P1 C1 H1A 111.0 . . ?
P1 C1 H1B 111.0 . . ?
H1A C1 H1B 109.0 . . ?
C2 C1 P1 103.9(4) . . ?
C2 C1 H1A 111.0 . . ?
C2 C1 H1B 111.0 . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C1 C2 C3 114.3(5) . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
Ru1 C3 H3 106.4 . . ?
C2 C3 Ru1 116.8(4) . . ?
C2 C3 H3 106.4 . . ?
C4 C3 Ru1 109.4(4) . . ?
C4 C3 C2 111.0(5) . . ?
C4 C3 H3 106.4 . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C5 C4 C3 109.1(5) . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
P2 C5 H5A 110.3 . . ?
P2 C5 H5B 110.3 . . ?
C4 C5 P2 107.0(4) . . ?
C4 C5 H5A 110.3 . . ?
C4 C5 H5B 110.3 . . ?
H5A C5 H5B 108.6 . . ?
N1 C6 Ru1 136.0(5) . . ?
N1 C6 C7 121.3(6) . . ?
N1 C6 C11 121.7(6) . . ?
C7 C6 Ru1 67.1(3) . . ?
C11 C6 Ru1 67.0(3) . . ?
C11 C6 C7 117.0(5) . . ?
Ru1 C7 H7 123.6 . . ?
C6 C7 Ru1 78.0(4) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 Ru1 69.6(3) . . ?
C8 C7 C6 119.5(6) . . ?
C8 C7 H7 120.2 . . ?
Ru1 C8 H8 125.9 . . ?
C7 C8 Ru1 73.9(3) . . ?
C7 C8 H8 118.3 . . ?
C9 C8 Ru1 73.8(4) . . ?
C9 C8 C7 123.4(6) . . ?
C9 C8 H8 118.3 . . ?
Ru1 C9 H9 130.8 . . ?
C8 C9 Ru1 70.1(3) . . ?
C8 C9 H9 122.0 . . ?
C8 C9 C10 116.1(6) . . ?
C10 C9 Ru1 69.4(3) . . ?
C10 C9 H9 122.0 . . ?
Ru1 C10 H10 124.3 . . ?
C9 C10 Ru1 73.8(3) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 Ru1 74.1(3) . . ?
C11 C10 C9 121.4(6) . . ?
C11 C10 H10 119.3 . . ?
Ru1 C11 H11 124.7 . . ?
C6 C11 Ru1 78.3(3) . . ?
C6 C11 C10 121.3(6) . . ?
C6 C11 H11 119.3 . . ?
C10 C11 Ru1 69.3(3) . . ?
C10 C11 H11 119.3 . . ?
N1 C12 H12A 109.7 . . ?
N1 C12 H12B 109.7 . . ?
N1 C12 C13 109.7(9) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
O1 C13 C12 113.0(10) . . ?
O1 C13 H13A 109.0 . . ?
O1 C13 H13B 109.0 . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
O1 C14 H14A 108.9 . . ?
O1 C14 H14B 108.9 . . ?
O1 C14 C15 113.2(10) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
N1 C15 C14 110.5(10) . . ?
N1 C15 H15A 109.6 . . ?
N1 C15 H15B 109.6 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C17 C16 P1 122.2(5) . . ?
C17 C16 C21 118.4(6) . . ?
C21 C16 P1 119.3(5) . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.3(7) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(7) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.3(6) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.2(7) . . ?
C21 C20 H20 120.4 . . ?
C16 C21 H21 119.3 . . ?
C20 C21 C16 121.3(6) . . ?
C20 C21 H21 119.3 . . ?
C23 C22 P1 118.6(5) . . ?
C27 C22 P1 122.9(5) . . ?
C27 C22 C23 118.4(6) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(7) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(7) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.7(7) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.5(7) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 H27 119.3 . . ?
C26 C27 C22 121.4(7) . . ?
C26 C27 H27 119.3 . . ?
C29 C28 P2 121.9(5) . . ?
C33 C28 P2 118.6(5) . . ?
C33 C28 C29 119.3(6) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.7(6) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.1(6) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 120.5 . . ?
C30 C31 C32 119.1(6) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.5(6) . . ?
C33 C32 H32 119.7 . . ?
C28 C33 H33 119.9 . . ?
C32 C33 C28 120.2(6) . . ?
C32 C33 H33 119.9 . . ?
C35 C34 P2 119.1(6) . . ?
C39 C34 P2 121.4(6) . . ?
C39 C34 C35 119.5(7) . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.8(8) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.1(9) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.8(8) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.4 . . ?
C37 C38 C39 121.3(8) . . ?
C39 C38 H38 119.4 . . ?
C34 C39 C38 118.5(8) . . ?
C34 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
Cl2A C41A Cl1A 118(2) . . ?
Cl1 C41 Cl2 106.7(12) . . ?
O2 S1 O4 115.5 . . ?
O2 S1 C40 102.5 . . ?
O3 S1 O2 115.5 . . ?
O3 S1 O4 115.6 . . ?
O3 S1 C40 102.2 . . ?
O4 S1 C40 102.4 . . ?
F1 C40 S1 111.9 . . ?
F2 C40 S1 111.7 . . ?
F2 C40 F1 107.0 . . ?
F2 C40 F3 107.0 . . ?
F3 C40 S1 111.9 . . ?
F3 C40 F1 107.0 . . ?
O2A S1A O4A 115.5 . . ?
O2A S1A C40A 102.4 . . ?
O3A S1A O2A 115.4 . . ?
O3A S1A O4A 115.6 . . ?
O3A S1A C40A 102.4 . . ?
O4A S1A C40A 102.5 . . ?
F1A C40A S1A 111.9 . . ?
F2A C40A S1A 111.9 . . ?
F2A C40A F1A 107.0 . . ?
F3A C40A S1A 111.8 . . ?
F3A C40A F1A 107.0 . . ?
F3A C40A F2A 106.9 . . ?

_olex2_date_sample_data_collection 2019-01-17
_olex2_exptl_crystal_mounting_method 'mounted in a polyimide loop'
_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 1.452
_oxdiff_exptl_absorpt_empirical_full_min 0.769
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane, dichloromethane'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_complex_3
_database_code_depnum_ccdc_archive 'CCDC 1960836'
loop_
_audit_author_name
_audit_author_address
'Nathan Schley'
;Vanderbilt University
United States of America
;
_audit_update_record             
;
2019-10-22 deposited with the CCDC.	2020-07-06 downloaded from the CCDC.
;
_audit_creation_date             2019-05-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H44 N O P2 Ru, C F3 O3 S, 0.5(C4 H8 O)'
_chemical_formula_sum            'C42 H48 F3 N O4.50 P2 Ru S'
_chemical_formula_weight         890.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         C42H48F3NO4.5P2RuS
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   9.87358(18)
_cell_length_b                   16.3420(3)
_cell_length_c                   26.1572(6)
_cell_angle_alpha                75.1534(18)
_cell_angle_beta                 86.1993(16)
_cell_angle_gamma                78.7339(16)
_cell_volume                     4000.47(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20203
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.9840
_cell_measurement_theta_min      2.8400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.907
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1840
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 2 17 0.0177
0 -2 -17 0.0010
-3 -10 -3 0.0229
0 10 2 0.0274
6 7 3 0.0295
-6 0 -2 0.0391
6 0 2 0.0391

_exptl_crystal_recrystallization_method 
'Diffusion of pentane into crude reaction mixture'
_exptl_crystal_size_max          0.091
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.019
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 2.0000 16.9997 0.9622 -0.2849 0.0577
0.0000 -2.0000 -16.9997 -0.9622 0.2849 -0.0577
-3.0000 -9.9999 -2.9994 -0.1701 -0.4168 -0.8803
-0.0000 9.9999 1.9996 -0.0009 -0.0230 0.9690
6.0000 7.0000 2.9993 0.3182 0.8703 0.5042
-6.0000 -0.0000 -1.9995 -0.3420 -0.8797 0.1774
6.0000 0.0000 1.9995 0.3420 0.8797 -0.1774

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            61031
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.397
_diffrn_reflns_theta_min         2.846
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1506
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  30.00   1.00    8.00    --  -37.19  57.00-120.00   84
  2  ω   -106.00 -18.00   1.00    8.00    --  -37.19 -38.00 150.00   88
  3  ω    -64.00  30.00   1.00    8.00    --  -37.19  77.00-120.00   94
  4  ω   -106.00  32.00   1.00    8.00    --  -37.19   0.00  30.00  138
  5  ω    -54.00  30.00   1.00    8.00    --  -37.19  57.00  30.00   84
  6  ω   -105.00 -10.00   1.00    8.00    --  -37.19 -77.00 120.00   95
  7  ω     23.00  91.00   1.00    8.00    --   37.19-125.00  60.00   68
  8  ω     18.00 106.00   1.00    8.00    --   37.19  38.00-180.00   88
  9  ω     23.00  91.00   1.00    8.00    --   37.19-125.00 -60.00   68
 10  ω      8.00 109.00   1.00    8.00    --   37.19  19.00-180.00  101
 11  ω      1.00  76.00   1.00    8.00    --   37.19 -99.00 -60.00   75
 12  ω      1.00  76.00   1.00    8.00    --   37.19 -99.00-150.00   75
 13  ω     20.00 104.00   1.00    8.00    --   37.19  57.00  60.00   84
 14  ω     23.00  91.00   1.00    8.00    --   37.19-125.00 120.00   68
 15  ω     23.00  91.00   1.00    8.00    --   37.19-125.00 150.00   68
 16  ω     20.00 104.00   1.00    8.00    --   37.19  57.00 120.00   84
 17  ω     23.00  91.00   1.00    8.00    --   37.19-125.00  30.00   68
 18  ω     94.00 178.00   1.00   30.00    --  111.00  45.00-180.00   84
 19  ω     43.00 128.00   1.00   30.00    --  111.00 -45.00  30.00   85
 20  ω     42.00 109.00   1.00   30.00    --  111.00 -94.00 -30.00   67
 21  ω     84.00 178.00   1.00   30.00    --  111.00  77.00 -30.00   94
 22  ω     44.00 129.00   1.00   30.00    --  111.00 -61.00 -60.00   85
 23  ω     41.00 132.00   1.00   30.00    --  111.00 -30.00 120.00   91
 24  ω     41.00 116.00   1.00   30.00    --  111.00-111.00 -90.00   75
 25  ω     42.00 109.00   1.00   30.00    --  111.00 -94.00 150.00   67
 26  ω     42.00 109.00   1.00   30.00    --  111.00 -94.00  60.00   67
 27  ω     43.00 128.00   1.00   30.00    --  111.00 -45.00-120.00   85
 28  ω     94.00 178.00   1.00   30.00    --  111.00  45.00  60.00   84
 29  ω     41.00 132.00   1.00   30.00    --  111.00 -30.00   0.00   91
 30  ω     44.00 129.00   1.00   30.00    --  111.00 -61.00-180.00   85
 31  ω     94.00 178.00   1.00   30.00    --  111.00  45.00  30.00   84
 32  ω     41.00 116.00   1.00   30.00    --  111.00-111.00-150.00   75
 33  ω     73.00 178.00   1.00   30.00    --  111.00  15.00 -30.00  105
 34  ω   -105.00 -10.00   1.00    8.00    --  -37.19 -77.00 -60.00   95
 35  ω   -105.00 -10.00   1.00    8.00    --  -37.19 -77.00-150.00   95
 36  ω   -106.00  32.00   1.00    8.00    --  -37.19   0.00-150.00  138
 37  ω   -105.00 -10.00   1.00    8.00    --  -37.19 -77.00 -30.00   95
 38  ω   -105.00 -10.00   1.00    8.00    --  -37.19 -77.00-180.00   95
 39  ω   -105.00 -10.00   1.00    8.00    --  -37.19 -77.00-120.00   95
 40  ω   -105.00 -10.00   1.00    8.00    --  -37.19 -77.00  30.00   95
 41  ω     18.00 106.00   1.00    8.00    --   37.19  38.00 -30.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0376850000
_diffrn_orient_matrix_UB_12      -0.0116846000
_diffrn_orient_matrix_UB_13      0.0579765000
_diffrn_orient_matrix_UB_21      0.1522451000
_diffrn_orient_matrix_UB_22      0.0010740000
_diffrn_orient_matrix_UB_23      -0.0168857000
_diffrn_orient_matrix_UB_31      -0.0268272000
_diffrn_orient_matrix_UB_32      0.0985417000
_diffrn_orient_matrix_UB_33      -0.0081985000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12548
_reflns_number_total             15810
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.313
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1089
_refine_ls_number_reflns         15810
_refine_ls_number_restraints     360
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0472P)²+6.0789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1125
_refine_special_details          
'The disordered triflate anion was modeled over two positions with similarity restraints placed on atom thermal parameters. The disordered tetrahydrofuran molecule was modeled over two positions as a rigid fragment using the method reported in Guzei, I. A. (2014). J. Appl. Crystallogr. 47, 806-809. A similarity restraint was applied to the atom thermal parameters of the tetrahydrofuran molecule. The metal hydrides were located as the two largest peaks in the difference map and their positions freely refined. The metal hydride thermal parameters were fixed to ride on the parent Ru atom.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All Ru(H) groups
2. Uiso/Uaniso restraints and constraints
O5 \\sim O5B \\sim C41 \\sim C41B \\sim C42 \\sim C42B \\sim C43 \\sim C43B
\\sim C44 \\sim C44B: within 2A with sigma of 0.02 and sigma for terminal atoms
of 0.04
S1B \\sim F1B \\sim F2B \\sim F3B \\sim O2B \\sim O3B \\sim O4B \\sim C40B
\\sim S1C \\sim F1C \\sim F2C \\sim F3C \\sim O2C \\sim O3C \\sim O4C \\sim
C40C: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
3. Others
 Sof(S1C)=Sof(F1C)=Sof(F2C)=Sof(F3C)=Sof(O2C)=Sof(O3C)=Sof(O4C)=Sof(C40C)=1-
 FVAR(1)
 Sof(S1B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(O2B)=Sof(O3B)=Sof(O4B)=Sof(C40B)=
 FVAR(1)
 Sof(O5B)=Sof(C41B)=Sof(H41C)=Sof(H41D)=Sof(C42B)=Sof(H42C)=Sof(H42D)=
 Sof(C43B)=Sof(H43C)=Sof(H43D)=Sof(C44B)=Sof(H44C)=Sof(H44D)=1-FVAR(2)
 Sof(O5)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=
 Sof(H43A)=Sof(H43B)=Sof(C44)=Sof(H44A)=Sof(H44B)=FVAR(2)
4.a Free rotating group:
 O5(C41,C42,C43,C44), O5B(C41B,C42B,C43B,C44B)
4.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C7B(H7BA,H7BB),
  C8B(H8BA,H8BB), C9B(H9BA,H9BB), C10B(H10C,H10D), C11B(H11C,H11D), C12B(H12C,
 H12D), C13B(H13C,H13D), C14B(H14C,H14D), C15B(H15C,H15D), C41(H41A,H41B),
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C41B(H41C,H41D), C42B(H42C,
 H42D), C43B(H43C,H43D), C44B(H44C,H44D)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29),
  C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37),
 C38(H38), C39(H39), C2B(H2B), C3B(H3B), C4B(H4B), C5B(H5B), C6B(H6B),
 C17B(H17B), C18B(H18B), C19B(H19B), C20B(H20B), C21B(H21B), C23B(H23B),
 C24B(H24B), C25B(H25B), C26B(H26B), C27B(H27B), C29B(H29B), C30B(H30B),
 C31B(H31B), C32B(H32B), C33B(H33B), C35B(H35B), C36B(H36B), C37B(H37B),
 C38B(H38B), C39B(H39B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 1.10229(3) 0.18016(2) 0.15658(2) 0.02170(7) Uani 1 1 d . . . . .
H H 0.956(4) 0.220(3) 0.1389(16) 0.033 Uiso 1 1 d R . . . .
P1 P 1.14594(10) 0.31715(6) 0.12847(4) 0.0264(2) Uani 1 1 d . . . . .
P2 P 1.11687(10) 0.15200(6) 0.07400(4) 0.02488(19) Uani 1 1 d . . . . .
O1 O 0.5743(3) 0.0881(2) 0.25919(13) 0.0498(9) Uani 1 1 d . . . . .
N1 N 0.8621(3) 0.0908(2) 0.24591(12) 0.0282(7) Uani 1 1 d . . . . .
C1 C 0.9966(4) 0.0989(2) 0.23147(13) 0.0248(8) Uani 1 1 d . . . . .
C2 C 1.0568(4) 0.1627(2) 0.24449(13) 0.0258(8) Uani 1 1 d . . . . .
H2 H 1.002061 0.204014 0.259421 0.031 Uiso 1 1 calc R . . . .
C3 C 1.1982(4) 0.1644(3) 0.23513(14) 0.0279(8) Uani 1 1 d . . . . .
H3 H 1.236123 0.205300 0.245495 0.033 Uiso 1 1 calc R . . . .
C4 C 1.2836(4) 0.1057(3) 0.21050(15) 0.0319(9) Uani 1 1 d . . . . .
H4 H 1.377817 0.105656 0.205777 0.038 Uiso 1 1 calc R . . . .
C5 C 1.2221(4) 0.0473(2) 0.19327(15) 0.0296(9) Uani 1 1 d . . . . .
H5 H 1.275671 0.009805 0.175266 0.036 Uiso 1 1 calc R . . . .
C6 C 1.0805(4) 0.0442(2) 0.20271(15) 0.0279(8) Uani 1 1 d . . . . .
H6 H 1.041634 0.006010 0.189994 0.034 Uiso 1 1 calc R . . . .
C7 C 0.7602(4) 0.1694(3) 0.24489(17) 0.0342(9) Uani 1 1 d . . . . .
H7A H 0.735579 0.198550 0.208593 0.041 Uiso 1 1 calc R . . . .
H7B H 0.799996 0.207948 0.259628 0.041 Uiso 1 1 calc R . . . .
C8 C 0.6325(4) 0.1485(3) 0.27630(17) 0.0380(10) Uani 1 1 d . . . . .
H8A H 0.655733 0.125703 0.313333 0.046 Uiso 1 1 calc R . . . .
H8B H 0.564439 0.200994 0.273209 0.046 Uiso 1 1 calc R . . . .
C9 C 0.8019(5) 0.0265(3) 0.22977(17) 0.0390(10) Uani 1 1 d . . . . .
H9A H 0.868967 -0.026647 0.233829 0.047 Uiso 1 1 calc R . . . .
H9B H 0.776638 0.047154 0.192851 0.047 Uiso 1 1 calc R . . . .
C10 C 0.6754(5) 0.0101(3) 0.2637(2) 0.0497(12) Uani 1 1 d . . . . .
H10A H 0.634960 -0.032275 0.253007 0.060 Uiso 1 1 calc R . . . .
H10B H 0.702203 -0.013147 0.300388 0.060 Uiso 1 1 calc R . . . .
C11 C 1.1211(5) 0.3717(3) 0.05854(15) 0.0337(9) Uani 1 1 d . . . . .
H11A H 1.149607 0.427090 0.051450 0.040 Uiso 1 1 calc R . . . .
H11B H 1.178931 0.337602 0.037192 0.040 Uiso 1 1 calc R . . . .
C12 C 0.9702(5) 0.3852(3) 0.04276(17) 0.0416(11) Uani 1 1 d . . . . .
H12A H 0.925138 0.342947 0.067263 0.050 Uiso 1 1 calc R . . . .
H12B H 0.923376 0.441911 0.045533 0.050 Uiso 1 1 calc R . . . .
C13 C 0.9563(7) 0.3772(3) -0.01320(19) 0.0581(15) Uani 1 1 d . . . . .
H13A H 0.990823 0.424111 -0.037932 0.070 Uiso 1 1 calc R . . . .
H13B H 0.859192 0.383047 -0.020284 0.070 Uiso 1 1 calc R . . . .
C14 C 1.0344(7) 0.2914(3) -0.02279(18) 0.0593(16) Uani 1 1 d . . . . .
H14A H 1.012475 0.288334 -0.057772 0.071 Uiso 1 1 calc R . . . .
H14B H 1.132742 0.290879 -0.022464 0.071 Uiso 1 1 calc R . . . .
C15 C 1.0025(5) 0.2117(3) 0.01723(16) 0.0431(11) Uani 1 1 d . . . . .
H15A H 0.993817 0.170395 -0.002653 0.052 Uiso 1 1 calc R . . . .
H15B H 0.911781 0.228123 0.032153 0.052 Uiso 1 1 calc R . . . .
C16 C 1.0426(5) 0.3998(3) 0.15844(16) 0.0377(10) Uani 1 1 d . . . . .
C17 C 0.9255(5) 0.3836(3) 0.18826(17) 0.0451(12) Uani 1 1 d . . . . .
H17 H 0.902335 0.329271 0.195408 0.054 Uiso 1 1 calc R . . . .
C18 C 0.8422(6) 0.4485(4) 0.2076(2) 0.0671(19) Uani 1 1 d . . . . .
H18 H 0.762525 0.437856 0.227164 0.081 Uiso 1 1 calc R . . . .
C19 C 0.8779(9) 0.5286(4) 0.1977(2) 0.089(3) Uani 1 1 d . . . . .
H19 H 0.823065 0.571513 0.211290 0.106 Uiso 1 1 calc R . . . .
C20 C 0.9933(9) 0.5454(4) 0.1681(2) 0.084(3) Uani 1 1 d . . . . .
H20 H 1.015680 0.599926 0.161323 0.101 Uiso 1 1 calc R . . . .
C21 C 1.0778(7) 0.4814(3) 0.14809(19) 0.0566(15) Uani 1 1 d . . . . .
H21 H 1.156502 0.492813 0.128094 0.068 Uiso 1 1 calc R . . . .
C22 C 1.3228(5) 0.3287(3) 0.13802(18) 0.0374(10) Uani 1 1 d . . . . .
C23 C 1.3603(6) 0.3499(3) 0.1825(2) 0.0496(12) Uani 1 1 d . . . . .
H23 H 1.295179 0.357499 0.209060 0.060 Uiso 1 1 calc R . . . .
C24 C 1.4951(7) 0.3599(4) 0.1874(3) 0.0675(18) Uani 1 1 d . . . . .
H24 H 1.519429 0.374785 0.217096 0.081 Uiso 1 1 calc R . . . .
C25 C 1.5924(6) 0.3478(4) 0.1488(3) 0.072(2) Uani 1 1 d . . . . .
H25 H 1.682029 0.355279 0.152234 0.087 Uiso 1 1 calc R . . . .
C26 C 1.5580(6) 0.3248(4) 0.1054(3) 0.0707(18) Uani 1 1 d . . . . .
H26 H 1.624889 0.314735 0.079844 0.085 Uiso 1 1 calc R . . . .
C27 C 1.4224(5) 0.3164(3) 0.0994(2) 0.0533(13) Uani 1 1 d . . . . .
H27 H 1.398552 0.302530 0.069255 0.064 Uiso 1 1 calc R . . . .
C28 C 1.2890(5) 0.1378(3) 0.04319(17) 0.0355(10) Uani 1 1 d . . . . .
C29 C 1.4017(5) 0.1308(3) 0.0732(2) 0.0461(12) Uani 1 1 d . . . . .
H29 H 1.388406 0.136209 0.107790 0.055 Uiso 1 1 calc R . . . .
C30 C 1.5349(6) 0.1157(4) 0.0529(3) 0.0694(19) Uani 1 1 d . . . . .
H30 H 1.610496 0.109617 0.073842 0.083 Uiso 1 1 calc R . . . .
C31 C 1.5536(7) 0.1100(4) 0.0009(3) 0.084(2) Uani 1 1 d . . . . .
H31 H 1.642505 0.101802 -0.013406 0.100 Uiso 1 1 calc R . . . .
C32 C 1.4444(7) 0.1160(4) -0.0295(3) 0.073(2) Uani 1 1 d . . . . .
H32 H 1.458814 0.110615 -0.064042 0.087 Uiso 1 1 calc R . . . .
C33 C 1.3097(6) 0.1304(3) -0.0088(2) 0.0502(13) Uani 1 1 d . . . . .
H33 H 1.234555 0.134942 -0.029667 0.060 Uiso 1 1 calc R . . . .
C34 C 1.0704(4) 0.0464(2) 0.08139(14) 0.0258(8) Uani 1 1 d . . . . .
C35 C 1.1701(4) -0.0284(2) 0.08528(15) 0.0299(8) Uani 1 1 d . . . . .
H35 H 1.263418 -0.025123 0.082140 0.036 Uiso 1 1 calc R . . . .
C36 C 1.1297(5) -0.1074(3) 0.09383(16) 0.0374(10) Uani 1 1 d . . . . .
H36 H 1.196318 -0.157046 0.096337 0.045 Uiso 1 1 calc R . . . .
C37 C 0.9927(5) -0.1133(3) 0.09863(16) 0.0403(10) Uani 1 1 d . . . . .
H37 H 0.967012 -0.166838 0.104477 0.048 Uiso 1 1 calc R . . . .
C38 C 0.8917(5) -0.0395(3) 0.09477(18) 0.0420(11) Uani 1 1 d . . . . .
H38 H 0.798637 -0.043318 0.098166 0.050 Uiso 1 1 calc R . . . .
C39 C 0.9318(4) 0.0396(3) 0.08582(16) 0.0348(9) Uani 1 1 d . . . . .
H39 H 0.864686 0.089204 0.082726 0.042 Uiso 1 1 calc R . . . .
Ru1B Ru 0.32062(3) 0.72401(2) 0.41632(2) 0.02326(7) Uani 1 1 d . . . . .
HA H 0.397(4) 0.747(3) 0.3619(16) 0.035 Uiso 1 1 d R . . . .
P1B P 0.19410(9) 0.85414(6) 0.37295(4) 0.02107(18) Uani 1 1 d . . . . .
P2B P 0.51002(9) 0.77012(6) 0.43738(4) 0.02227(19) Uani 1 1 d . . . . .
O1B O 0.4867(4) 0.4849(3) 0.27374(17) 0.0641(11) Uani 1 1 d . . . . .
N1B N 0.3680(3) 0.5438(2) 0.36312(16) 0.0365(8) Uani 1 1 d . . . . .
C1B C 0.3189(4) 0.5854(2) 0.40193(17) 0.0318(9) Uani 1 1 d . . . . .
C2B C 0.1841(4) 0.6379(2) 0.39964(16) 0.0279(8) Uani 1 1 d . . . . .
H2B H 0.132944 0.650594 0.369063 0.033 Uiso 1 1 calc R . . . .
C3B C 0.1273(4) 0.6706(3) 0.44296(17) 0.0349(9) Uani 1 1 d . . . . .
H3B H 0.037759 0.702320 0.440912 0.042 Uiso 1 1 calc R . . . .
C4B C 0.2027(5) 0.6565(3) 0.48901(17) 0.0385(10) Uani 1 1 d . . . . .
H4B H 0.162628 0.673952 0.518611 0.046 Uiso 1 1 calc R . . . .
C5B C 0.3418(5) 0.6149(3) 0.48850(17) 0.0391(10) Uani 1 1 d . . . . .
H5B H 0.396670 0.609447 0.517175 0.047 Uiso 1 1 calc R . . . .
C6B C 0.4002(4) 0.5812(2) 0.44586(18) 0.0352(10) Uani 1 1 d . . . . .
H6B H 0.493197 0.555803 0.446393 0.042 Uiso 1 1 calc R . . . .
C7B C 0.2971(6) 0.5673(5) 0.3141(3) 0.086(2) Uani 1 1 d . . . . .
H7BA H 0.314848 0.622902 0.293766 0.103 Uiso 1 1 calc R . . . .
H7BB H 0.198500 0.572779 0.321154 0.103 Uiso 1 1 calc R . . . .
C8B C 0.3427(7) 0.5012(6) 0.2820(4) 0.121(4) Uani 1 1 d . . . . .
H8BA H 0.313262 0.447784 0.300223 0.145 Uiso 1 1 calc R . . . .
H8BB H 0.297877 0.521651 0.247977 0.145 Uiso 1 1 calc R . . . .
C9B C 0.5163(5) 0.5196(4) 0.3560(2) 0.0631(16) Uani 1 1 d . . . . .
H9BA H 0.558982 0.495248 0.390268 0.076 Uiso 1 1 calc R . . . .
H9BB H 0.554262 0.570367 0.338700 0.076 Uiso 1 1 calc R . . . .
C10B C 0.5487(7) 0.4546(4) 0.3231(3) 0.084(2) Uani 1 1 d . . . . .
H10C H 0.647976 0.440507 0.318123 0.101 Uiso 1 1 calc R . . . .
H10D H 0.517068 0.402219 0.341904 0.101 Uiso 1 1 calc R . . . .
C11B C 0.2740(4) 0.9450(2) 0.33486(15) 0.0254(8) Uani 1 1 d . . . . .
H11C H 0.364172 0.921400 0.322279 0.030 Uiso 1 1 calc R . . . .
H11D H 0.218276 0.974042 0.303993 0.030 Uiso 1 1 calc R . . . .
C12B C 0.2924(4) 1.0124(2) 0.36362(16) 0.0281(8) Uani 1 1 d . . . . .
H12C H 0.342747 1.052997 0.340248 0.034 Uiso 1 1 calc R . . . .
H12D H 0.201794 1.044052 0.370076 0.034 Uiso 1 1 calc R . . . .
C13B C 0.3676(4) 0.9782(2) 0.41614(15) 0.0258(8) Uani 1 1 d . . . . .
H13C H 0.329337 0.929402 0.436841 0.031 Uiso 1 1 calc R . . . .
H13D H 0.349030 1.022633 0.435475 0.031 Uiso 1 1 calc R . . . .
C14B C 0.5239(4) 0.9501(2) 0.41163(16) 0.0287(8) Uani 1 1 d . . . . .
H14C H 0.563505 0.944965 0.445517 0.034 Uiso 1 1 calc R . . . .
H14D H 0.559799 0.995446 0.385995 0.034 Uiso 1 1 calc R . . . .
C15B C 0.5742(4) 0.8654(2) 0.39549(16) 0.0272(8) Uani 1 1 d . . . . .
H15C H 0.674300 0.853175 0.395917 0.033 Uiso 1 1 calc R . . . .
H15D H 0.546722 0.873424 0.359354 0.033 Uiso 1 1 calc R . . . .
C16B C 0.0525(4) 0.9075(2) 0.40838(14) 0.0234(7) Uani 1 1 d . . . . .
C17B C -0.0356(4) 0.9804(3) 0.38070(16) 0.0295(8) Uani 1 1 d . . . . .
H17B H -0.023997 1.000237 0.344342 0.035 Uiso 1 1 calc R . . . .
C18B C -0.1409(4) 1.0237(3) 0.40718(17) 0.0338(9) Uani 1 1 d . . . . .
H18B H -0.198194 1.073055 0.388589 0.041 Uiso 1 1 calc R . . . .
C19B C -0.1610(4) 0.9936(3) 0.46104(17) 0.0347(9) Uani 1 1 d . . . . .
H19B H -0.233108 1.022061 0.478422 0.042 Uiso 1 1 calc R . . . .
C20B C -0.0741(4) 0.9214(3) 0.48910(16) 0.0309(9) Uani 1 1 d . . . . .
H20B H -0.087116 0.901353 0.525368 0.037 Uiso 1 1 calc R . . . .
C21B C 0.0332(4) 0.8787(3) 0.46266(15) 0.0272(8) Uani 1 1 d . . . . .
H21B H 0.092262 0.830482 0.481568 0.033 Uiso 1 1 calc R . . . .
C22B C 0.1052(4) 0.8321(2) 0.31997(14) 0.0247(8) Uani 1 1 d . . . . .
C23B C 0.1801(4) 0.8218(2) 0.27433(15) 0.0295(8) Uani 1 1 d . . . . .
H23B H 0.271442 0.829382 0.270651 0.035 Uiso 1 1 calc R . . . .
C24B C 0.1204(4) 0.8004(3) 0.23450(16) 0.0347(9) Uani 1 1 d . . . . .
H24B H 0.171935 0.793006 0.204411 0.042 Uiso 1 1 calc R . . . .
C25B C -0.0169(5) 0.7899(3) 0.23924(16) 0.0382(10) Uani 1 1 d . . . . .
H25B H -0.057634 0.775994 0.212316 0.046 Uiso 1 1 calc R . . . .
C26B C -0.0920(4) 0.8004(3) 0.28443(17) 0.0392(10) Uani 1 1 d . . . . .
H26B H -0.183741 0.793485 0.287791 0.047 Uiso 1 1 calc R . . . .
C27B C -0.0321(4) 0.8209(3) 0.32460(15) 0.0301(8) Uani 1 1 d . . . . .
H27B H -0.083450 0.827362 0.354893 0.036 Uiso 1 1 calc R . . . .
C28B C 0.5261(4) 0.7822(2) 0.50448(15) 0.0244(7) Uani 1 1 d . . . . .
C29B C 0.4165(4) 0.7767(2) 0.54054(16) 0.0279(8) Uani 1 1 d . . . . .
H29B H 0.331890 0.769951 0.530226 0.033 Uiso 1 1 calc R . . . .
C30B C 0.4330(4) 0.7814(2) 0.59217(16) 0.0312(9) Uani 1 1 d . . . . .
H30B H 0.360164 0.776703 0.616515 0.037 Uiso 1 1 calc R . . . .
C31B C 0.5587(4) 0.7929(2) 0.60699(16) 0.0308(8) Uani 1 1 d . . . . .
H31B H 0.569649 0.796115 0.641430 0.037 Uiso 1 1 calc R . . . .
C32B C 0.6684(4) 0.7998(2) 0.57119(16) 0.0293(8) Uani 1 1 d . . . . .
H32B H 0.752360 0.807694 0.581449 0.035 Uiso 1 1 calc R . . . .
C33B C 0.6517(4) 0.7948(2) 0.52007(16) 0.0280(8) Uani 1 1 d . . . . .
H33B H 0.724682 0.799897 0.495805 0.034 Uiso 1 1 calc R . . . .
C34B C 0.6593(4) 0.6847(2) 0.43339(15) 0.0254(8) Uani 1 1 d . . . . .
C35B C 0.7190(4) 0.6249(2) 0.47817(16) 0.0273(8) Uani 1 1 d . . . . .
H35B H 0.687236 0.630071 0.511689 0.033 Uiso 1 1 calc R . . . .
C36B C 0.8252(4) 0.5580(2) 0.47296(18) 0.0318(9) Uani 1 1 d . . . . .
H36B H 0.864284 0.518384 0.502939 0.038 Uiso 1 1 calc R . . . .
C37B C 0.8731(4) 0.5500(3) 0.42312(19) 0.0349(10) Uani 1 1 d . . . . .
H37B H 0.943606 0.504716 0.419630 0.042 Uiso 1 1 calc R . . . .
C38B C 0.8160(4) 0.6092(3) 0.37877(18) 0.0354(9) Uani 1 1 d . . . . .
H38B H 0.849406 0.604508 0.345355 0.042 Uiso 1 1 calc R . . . .
C39B C 0.7083(4) 0.6760(3) 0.38381(17) 0.0316(9) Uani 1 1 d . . . . .
H39B H 0.668999 0.715096 0.353686 0.038 Uiso 1 1 calc R . . . .
S1B S 0.9025(4) 0.3048(3) 0.36691(11) 0.0320(7) Uani 0.457(6) 1 d . U P A 1
F1B F 1.102(4) 0.369(3) 0.3861(19) 0.050(8) Uani 0.457(6) 1 d . U P A 1
F2B F 1.1422(7) 0.3137(6) 0.3187(3) 0.059(2) Uani 0.457(6) 1 d . U P A 1
F3B F 1.0050(9) 0.4353(6) 0.3092(3) 0.061(3) Uani 0.457(6) 1 d . U P A 1
O2B O 0.9632(10) 0.2330(5) 0.4074(4) 0.054(2) Uani 0.457(6) 1 d . U P A 1
O3B O 0.860(3) 0.2727(12) 0.3208(12) 0.026(3) Uani 0.457(6) 1 d . U P A 1
O4B O 0.8056(7) 0.3685(5) 0.3867(3) 0.044(2) Uani 0.457(6) 1 d . U P A 1
C40B C 1.046(4) 0.363(2) 0.3454(12) 0.031(6) Uani 0.457(6) 1 d . U P A 1
S1C S 0.9470(3) 0.2699(2) 0.36045(9) 0.0310(6) Uani 0.543(6) 1 d . U P A 2
F1C F 1.111(3) 0.374(3) 0.3768(15) 0.038(4) Uani 0.543(6) 1 d . U P A 2
F2C F 1.0998(8) 0.3669(6) 0.2970(3) 0.066(2) Uani 0.543(6) 1 d . U P A 2
F3C F 0.9307(10) 0.4373(4) 0.3335(4) 0.077(3) Uani 0.543(6) 1 d . U P A 2
O2C O 1.0622(7) 0.2017(4) 0.3621(3) 0.055(2) Uani 0.543(6) 1 d . U P A 2
O3C O 0.848(3) 0.2955(10) 0.3185(11) 0.032(3) Uani 0.543(6) 1 d . U P A 2
O4C O 0.8846(10) 0.2740(8) 0.4114(3) 0.074(3) Uani 0.543(6) 1 d . U P A 2
C40C C 1.023(3) 0.3635(19) 0.3396(12) 0.038(5) Uani 0.543(6) 1 d . U P A 2
S1 S 0.54256(11) -0.15132(7) 0.19707(5) 0.0410(3) Uani 1 1 d . . . . .
F1 F 0.6944(5) -0.3002(3) 0.23912(18) 0.1116(18) Uani 1 1 d . . . . .
F2 F 0.6441(5) -0.2778(4) 0.1555(2) 0.157(3) Uani 1 1 d . . . . .
F3 F 0.4925(7) -0.3053(3) 0.2181(2) 0.140(2) Uani 1 1 d . . . . .
O2 O 0.5158(3) -0.1503(2) 0.25182(14) 0.0514(9) Uani 1 1 d . . . . .
O3 O 0.6647(5) -0.1180(3) 0.17485(16) 0.0800(14) Uani 1 1 d . . . . .
O4 O 0.4250(4) -0.1291(2) 0.16364(15) 0.0597(10) Uani 1 1 d . . . . .
C40 C 0.5948(8) -0.2633(4) 0.2040(4) 0.090(3) Uani 1 1 d . . . . .
O5 O 0.3714(17) -0.3799(11) 0.1092(6) 0.254(6) Uani 0.558(8) 1 d . U P B -2
C41 C 0.512(2) -0.4099(12) 0.1268(5) 0.248(7) Uani 0.558(8) 1 d G U P B -2
H41A H 0.521140 -0.465766 0.151803 0.298 Uiso 0.558(8) 1 calc R . P B -2
H41B H 0.540155 -0.369725 0.143756 0.298 Uiso 0.558(8) 1 calc R . P B -2
C42 C 0.6013(16) -0.4161(11) 0.0771(7) 0.198(7) Uani 0.558(8) 1 d G U P B -2
H42A H 0.607427 -0.471578 0.069216 0.238 Uiso 0.558(8) 1 calc R . P B -2
H42B H 0.693659 -0.406330 0.080676 0.238 Uiso 0.558(8) 1 calc R . P B -2
C43 C 0.520(2) -0.3430(11) 0.0347(5) 0.213(7) Uani 0.558(8) 1 d G U P B -2
H43A H 0.540385 -0.287407 0.035071 0.255 Uiso 0.558(8) 1 calc R . P B -2
H43B H 0.539324 -0.352468 -0.000420 0.255 Uiso 0.558(8) 1 calc R . P B -2
C44 C 0.3704(17) -0.3496(12) 0.0523(6) 0.233(7) Uani 0.558(8) 1 d G U P B -2
H44A H 0.310471 -0.293795 0.041631 0.280 Uiso 0.558(8) 1 calc R . P B -2
H44B H 0.337659 -0.389758 0.036667 0.280 Uiso 0.558(8) 1 calc R . P B -2
O5B O 0.453(2) -0.3437(10) 0.0820(7) 0.217(6) Uani 0.442(8) 1 d . U P B -1
C41B C 0.3624(18) -0.4000(12) 0.0759(8) 0.231(7) Uani 0.442(8) 1 d G U P B -1
H41C H 0.273645 -0.366702 0.062603 0.277 Uiso 0.442(8) 1 calc R . P B -1
H41D H 0.347558 -0.439401 0.109531 0.277 Uiso 0.442(8) 1 calc R . P B -1
C42B C 0.435(2) -0.4498(13) 0.0362(8) 0.218(8) Uani 0.442(8) 1 d G U P B -1
H42C H 0.412415 -0.418421 0.000021 0.261 Uiso 0.442(8) 1 calc R . P B -1
H42D H 0.410095 -0.506373 0.042808 0.261 Uiso 0.442(8) 1 calc R . P B -1
C43B C 0.588(2) -0.4563(12) 0.0477(8) 0.194(7) Uani 0.442(8) 1 d G U P B -1
H43C H 0.617846 -0.502981 0.078262 0.232 Uiso 0.442(8) 1 calc R . P B -1
H43D H 0.646379 -0.464178 0.017465 0.232 Uiso 0.442(8) 1 calc R . P B -1
C44B C 0.586(2) -0.3681(13) 0.0586(8) 0.211(7) Uani 0.442(8) 1 d G U P B -1
H44C H 0.659175 -0.372067 0.082634 0.253 Uiso 0.442(8) 1 calc R . P B -1
H44D H 0.599613 -0.326009 0.025924 0.253 Uiso 0.442(8) 1 calc R . P B -1


_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 H 1.52(4) . ?
Ru1 P1 2.2867(10) . ?
Ru1 P2 2.3111(9) . ?
Ru1 C1 2.372(3) . ?
Ru1 C2 2.269(3) . ?
Ru1 C3 2.253(4) . ?
Ru1 C4 2.297(4) . ?
Ru1 C5 2.262(3) . ?
Ru1 C6 2.284(4) . ?
P1 C11 1.827(4) . ?
P1 C16 1.838(4) . ?
P1 C22 1.833(5) . ?
P2 C15 1.865(4) . ?
P2 C28 1.831(4) . ?
P2 C34 1.832(4) . ?
O1 C8 1.409(6) . ?
O1 C10 1.441(6) . ?
N1 C1 1.379(5) . ?
N1 C7 1.465(5) . ?
N1 C9 1.462(5) . ?
C1 C2 1.416(5) . ?
C1 C6 1.422(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.406(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.405(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.403(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.412(5) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.506(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.511(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.531(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.520(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.535(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.520(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.382(7) . ?
C16 C21 1.398(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.392(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.378(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.367(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.396(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.387(7) . ?
C22 C27 1.387(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.390(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.371(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.367(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.395(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.374(7) . ?
C28 C33 1.395(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.385(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.385(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.354(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.401(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.397(5) . ?
C34 C39 1.389(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.385(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.370(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.393(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.384(6) . ?
C39 H39 0.9300 . ?
Ru1B HA 1.56(4) . ?
Ru1B P1B 2.2986(9) . ?
Ru1B P2B 2.2953(10) . ?
Ru1B C1B 2.392(4) . ?
Ru1B C2B 2.264(4) . ?
Ru1B C3B 2.248(4) . ?
Ru1B C4B 2.307(4) . ?
Ru1B C5B 2.230(4) . ?
Ru1B C6B 2.259(4) . ?
P1B C11B 1.848(4) . ?
P1B C16B 1.828(4) . ?
P1B C22B 1.834(4) . ?
P2B C15B 1.857(4) . ?
P2B C28B 1.836(4) . ?
P2B C34B 1.839(4) . ?
O1B C8B 1.407(7) . ?
O1B C10B 1.394(8) . ?
N1B C1B 1.374(6) . ?
N1B C7B 1.429(7) . ?
N1B C9B 1.453(5) . ?
C1B C2B 1.431(5) . ?
C1B C6B 1.425(6) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.413(6) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.403(6) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.410(6) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.409(6) . ?
C6B H6B 0.9300 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C7B C8B 1.518(7) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C9B C10B 1.507(8) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C11B C12B 1.528(5) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C12B C13B 1.527(5) . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C13B C14B 1.527(5) . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C14B C15B 1.530(5) . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C16B C17B 1.392(5) . ?
C16B C21B 1.390(5) . ?
C17B H17B 0.9300 . ?
C17B C18B 1.388(5) . ?
C18B H18B 0.9300 . ?
C18B C19B 1.383(6) . ?
C19B H19B 0.9300 . ?
C19B C20B 1.383(6) . ?
C20B H20B 0.9300 . ?
C20B C21B 1.396(5) . ?
C21B H21B 0.9300 . ?
C22B C23B 1.392(5) . ?
C22B C27B 1.395(5) . ?
C23B H23B 0.9300 . ?
C23B C24B 1.379(6) . ?
C24B H24B 0.9300 . ?
C24B C25B 1.393(6) . ?
C25B H25B 0.9300 . ?
C25B C26B 1.383(6) . ?
C26B H26B 0.9300 . ?
C26B C27B 1.381(6) . ?
C27B H27B 0.9300 . ?
C28B C29B 1.388(5) . ?
C28B C33B 1.399(5) . ?
C29B H29B 0.9300 . ?
C29B C30B 1.394(6) . ?
C30B H30B 0.9300 . ?
C30B C31B 1.385(6) . ?
C31B H31B 0.9300 . ?
C31B C32B 1.386(6) . ?
C32B H32B 0.9300 . ?
C32B C33B 1.383(6) . ?
C33B H33B 0.9300 . ?
C34B C35B 1.398(5) . ?
C34B C39B 1.385(6) . ?
C35B H35B 0.9300 . ?
C35B C36B 1.388(5) . ?
C36B H36B 0.9300 . ?
C36B C37B 1.386(6) . ?
C37B H37B 0.9300 . ?
C37B C38B 1.378(6) . ?
C38B H38B 0.9300 . ?
C38B C39B 1.394(5) . ?
C39B H39B 0.9300 . ?
S1B O2B 1.426(9) . ?
S1B O3B 1.55(3) . ?
S1B O4B 1.443(8) . ?
S1B C40B 1.84(3) . ?
F1B C40B 1.26(5) . ?
F2B C40B 1.40(4) . ?
F3B C40B 1.32(3) . ?
S1C O2C 1.423(7) . ?
S1C O3C 1.44(3) . ?
S1C O4C 1.443(8) . ?
S1C C40C 1.78(3) . ?
F1C C40C 1.41(4) . ?
F2C C40C 1.30(3) . ?
F3C C40C 1.35(3) . ?
S1 O2 1.443(3) . ?
S1 O3 1.446(4) . ?
S1 O4 1.432(4) . ?
S1 C40 1.767(7) . ?
F1 C40 1.334(7) . ?
F2 C40 1.388(10) . ?
F3 C40 1.311(9) . ?
O5 C41 1.4433 . ?
O5 C44 1.4436 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.5356 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.5386 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.5344 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
O5B C41B 1.4431 . ?
O5B C44B 1.4426 . ?
C41B H41C 0.9700 . ?
C41B H41D 0.9700 . ?
C41B C42B 1.5354 . ?
C42B H42C 0.9700 . ?
C42B H42D 0.9700 . ?
C42B C43B 1.5388 . ?
C43B H43C 0.9700 . ?
C43B H43D 0.9700 . ?
C43B C44B 1.5354 . ?
C44B H44C 0.9700 . ?
C44B H44D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 H 85.6(16) . . ?
P1 Ru1 P2 96.27(4) . . ?
P1 Ru1 C1 136.73(10) . . ?
P1 Ru1 C4 104.51(11) . . ?
P2 Ru1 H 81.2(15) . . ?
P2 Ru1 C1 123.71(10) . . ?
C1 Ru1 H 85.1(16) . . ?
C2 Ru1 H 96.1(15) . . ?
C2 Ru1 P1 104.31(10) . . ?
C2 Ru1 P2 159.00(10) . . ?
C2 Ru1 C1 35.45(13) . . ?
C2 Ru1 C4 64.99(13) . . ?
C2 Ru1 C6 64.31(14) . . ?
C3 Ru1 H 129.0(15) . . ?
C3 Ru1 P1 90.53(11) . . ?
C3 Ru1 P2 149.61(10) . . ?
C3 Ru1 C1 64.04(13) . . ?
C3 Ru1 C2 36.22(13) . . ?
C3 Ru1 C4 35.95(14) . . ?
C3 Ru1 C5 64.35(15) . . ?
C3 Ru1 C6 75.99(14) . . ?
C4 Ru1 H 160.1(15) . . ?
C4 Ru1 P2 114.01(11) . . ?
C4 Ru1 C1 75.78(13) . . ?
C5 Ru1 H 137.2(16) . . ?
C5 Ru1 P1 137.18(11) . . ?
C5 Ru1 P2 91.56(10) . . ?
C5 Ru1 C1 64.19(13) . . ?
C5 Ru1 C2 76.23(14) . . ?
C5 Ru1 C4 35.83(15) . . ?
C5 Ru1 C6 36.19(14) . . ?
C6 Ru1 H 102.3(16) . . ?
C6 Ru1 P1 166.51(10) . . ?
C6 Ru1 P2 95.75(10) . . ?
C6 Ru1 C1 35.52(13) . . ?
C6 Ru1 C4 64.76(15) . . ?
C11 P1 Ru1 117.72(14) . . ?
C11 P1 C16 99.69(18) . . ?
C11 P1 C22 101.5(2) . . ?
C16 P1 Ru1 117.54(16) . . ?
C22 P1 Ru1 115.47(13) . . ?
C22 P1 C16 102.1(2) . . ?
C15 P2 Ru1 125.58(15) . . ?
C28 P2 Ru1 116.76(15) . . ?
C28 P2 C15 103.4(2) . . ?
C28 P2 C34 101.98(18) . . ?
C34 P2 Ru1 107.94(12) . . ?
C34 P2 C15 97.11(19) . . ?
C8 O1 C10 109.1(3) . . ?
C1 N1 C7 118.0(3) . . ?
C1 N1 C9 119.5(3) . . ?
C9 N1 C7 111.5(3) . . ?
N1 C1 Ru1 134.2(2) . . ?
N1 C1 C2 121.2(3) . . ?
N1 C1 C6 121.6(4) . . ?
C2 C1 Ru1 68.3(2) . . ?
C2 C1 C6 117.2(3) . . ?
C6 C1 Ru1 68.9(2) . . ?
Ru1 C2 H2 124.5 . . ?
C1 C2 Ru1 76.2(2) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 Ru1 71.3(2) . . ?
C3 C2 C1 120.8(4) . . ?
C3 C2 H2 119.6 . . ?
Ru1 C3 H3 126.5 . . ?
C2 C3 Ru1 72.5(2) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 Ru1 73.8(2) . . ?
C4 C3 C2 121.6(4) . . ?
C4 C3 H3 119.2 . . ?
Ru1 C4 H4 130.3 . . ?
C3 C4 Ru1 70.3(2) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 Ru1 70.7(2) . . ?
C5 C4 C3 117.8(4) . . ?
C5 C4 H4 121.1 . . ?
Ru1 C5 H5 126.3 . . ?
C4 C5 Ru1 73.5(2) . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.3(4) . . ?
C6 C5 Ru1 72.8(2) . . ?
C6 C5 H5 119.3 . . ?
Ru1 C6 H6 125.4 . . ?
C1 C6 Ru1 75.6(2) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 Ru1 71.0(2) . . ?
C5 C6 C1 120.7(4) . . ?
C5 C6 H6 119.6 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 C8 110.6(3) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
O1 C8 C7 112.5(4) . . ?
O1 C8 H8A 109.1 . . ?
O1 C8 H8B 109.1 . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
N1 C9 H9A 109.8 . . ?
N1 C9 H9B 109.8 . . ?
N1 C9 C10 109.2(4) . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
O1 C10 C9 111.3(4) . . ?
O1 C10 H10A 109.4 . . ?
O1 C10 H10B 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
P1 C11 H11A 109.3 . . ?
P1 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 P1 111.8(3) . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 C11 112.5(4) . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C12 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
C12 C13 C14 113.3(4) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C13 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 C13 114.8(5) . . ?
C15 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
P2 C15 H15A 106.7 . . ?
P2 C15 H15B 106.7 . . ?
C14 C15 P2 122.7(4) . . ?
C14 C15 H15A 106.7 . . ?
C14 C15 H15B 106.7 . . ?
H15A C15 H15B 106.6 . . ?
C17 C16 P1 120.4(4) . . ?
C17 C16 C21 119.9(4) . . ?
C21 C16 P1 119.6(4) . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.1(5) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(6) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.5(5) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.5(6) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 H21 120.4 . . ?
C20 C21 C16 119.1(6) . . ?
C20 C21 H21 120.4 . . ?
C23 C22 P1 122.2(4) . . ?
C27 C22 P1 119.0(4) . . ?
C27 C22 C23 118.9(5) . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(6) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.5(6) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(6) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 119.9(6) . . ?
C27 C26 H26 120.0 . . ?
C22 C27 C26 120.4(6) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 P2 118.6(3) . . ?
C29 C28 C33 119.1(4) . . ?
C33 C28 P2 122.3(4) . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.3(5) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 120.5 . . ?
C29 C30 C31 118.9(6) . . ?
C31 C30 H30 120.5 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.0(5) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0(5) . . ?
C33 C32 H32 120.0 . . ?
C28 C33 C32 119.6(6) . . ?
C28 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C35 C34 P2 122.1(3) . . ?
C39 C34 P2 119.0(3) . . ?
C39 C34 C35 118.9(4) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.8(4) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.8(4) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2(4) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.4 . . ?
C39 C38 C37 119.1(4) . . ?
C39 C38 H38 120.4 . . ?
C34 C39 H39 119.4 . . ?
C38 C39 C34 121.2(4) . . ?
C38 C39 H39 119.4 . . ?
P1B Ru1B HA 75.7(15) . . ?
P1B Ru1B C1B 127.36(10) . . ?
P1B Ru1B C4B 111.87(12) . . ?
P2B Ru1B HA 77.3(15) . . ?
P2B Ru1B P1B 99.50(3) . . ?
P2B Ru1B C1B 125.85(10) . . ?
P2B Ru1B C4B 113.72(12) . . ?
C1B Ru1B HA 88.5(15) . . ?
C2B Ru1B HA 100.7(16) . . ?
C2B Ru1B P1B 97.98(10) . . ?
C2B Ru1B P2B 161.30(10) . . ?
C2B Ru1B C1B 35.66(13) . . ?
C2B Ru1B C4B 65.03(15) . . ?
C3B Ru1B HA 133.8(16) . . ?
C3B Ru1B P1B 91.35(11) . . ?
C3B Ru1B P2B 148.82(12) . . ?
C3B Ru1B C1B 64.45(14) . . ?
C3B Ru1B C2B 36.49(15) . . ?
C3B Ru1B C4B 35.85(16) . . ?
C3B Ru1B C6B 76.80(15) . . ?
C4B Ru1B HA 164.1(15) . . ?
C4B Ru1B C1B 75.84(15) . . ?
C5B Ru1B HA 137.2(15) . . ?
C5B Ru1B P1B 147.02(13) . . ?
C5B Ru1B P2B 92.00(12) . . ?
C5B Ru1B C1B 64.36(16) . . ?
C5B Ru1B C2B 76.70(15) . . ?
C5B Ru1B C3B 64.83(16) . . ?
C5B Ru1B C4B 36.16(16) . . ?
C5B Ru1B C6B 36.59(16) . . ?
C6B Ru1B HA 103.0(15) . . ?
C6B Ru1B P1B 162.42(11) . . ?
C6B Ru1B P2B 97.27(11) . . ?
C6B Ru1B C1B 35.52(14) . . ?
C6B Ru1B C2B 64.79(14) . . ?
C6B Ru1B C4B 65.35(16) . . ?
C11B P1B Ru1B 123.03(12) . . ?
C16B P1B Ru1B 119.00(12) . . ?
C16B P1B C11B 102.51(17) . . ?
C16B P1B C22B 102.81(17) . . ?
C22B P1B Ru1B 105.92(12) . . ?
C22B P1B C11B 100.32(17) . . ?
C15B P2B Ru1B 122.86(13) . . ?
C28B P2B Ru1B 119.85(12) . . ?
C28B P2B C15B 102.46(18) . . ?
C28B P2B C34B 101.52(17) . . ?
C34B P2B Ru1B 106.19(12) . . ?
C34B P2B C15B 100.33(16) . . ?
C10B O1B C8B 108.0(6) . . ?
C1B N1B C7B 119.2(4) . . ?
C1B N1B C9B 119.0(4) . . ?
C7B N1B C9B 112.0(4) . . ?
N1B C1B Ru1B 135.5(3) . . ?
N1B C1B C2B 121.7(4) . . ?
N1B C1B C6B 122.2(4) . . ?
C2B C1B Ru1B 67.3(2) . . ?
C6B C1B Ru1B 67.1(2) . . ?
C6B C1B C2B 116.1(4) . . ?
Ru1B C2B H2B 123.8 . . ?
C1B C2B Ru1B 77.1(2) . . ?
C1B C2B H2B 119.4 . . ?
C3B C2B Ru1B 71.2(2) . . ?
C3B C2B C1B 121.2(4) . . ?
C3B C2B H2B 119.4 . . ?
Ru1B C3B H3B 125.9 . . ?
C2B C3B Ru1B 72.4(2) . . ?
C2B C3B H3B 119.2 . . ?
C4B C3B Ru1B 74.4(2) . . ?
C4B C3B C2B 121.5(4) . . ?
C4B C3B H3B 119.2 . . ?
Ru1B C4B H4B 132.5 . . ?
C3B C4B Ru1B 69.8(2) . . ?
C3B C4B H4B 121.4 . . ?
C3B C4B C5B 117.1(4) . . ?
C5B C4B Ru1B 68.9(2) . . ?
C5B C4B H4B 121.4 . . ?
Ru1B C5B H5B 124.9 . . ?
C4B C5B Ru1B 74.9(2) . . ?
C4B C5B H5B 119.0 . . ?
C6B C5B Ru1B 72.8(2) . . ?
C6B C5B C4B 122.0(4) . . ?
C6B C5B H5B 119.0 . . ?
Ru1B C6B H6B 124.0 . . ?
C1B C6B Ru1B 77.4(2) . . ?
C1B C6B H6B 119.5 . . ?
C5B C6B Ru1B 70.6(2) . . ?
C5B C6B C1B 120.9(4) . . ?
C5B C6B H6B 119.5 . . ?
N1B C7B H7BA 109.3 . . ?
N1B C7B H7BB 109.3 . . ?
N1B C7B C8B 111.7(6) . . ?
H7BA C7B H7BB 107.9 . . ?
C8B C7B H7BA 109.3 . . ?
C8B C7B H7BB 109.3 . . ?
O1B C8B C7B 112.5(5) . . ?
O1B C8B H8BA 109.1 . . ?
O1B C8B H8BB 109.1 . . ?
C7B C8B H8BA 109.1 . . ?
C7B C8B H8BB 109.1 . . ?
H8BA C8B H8BB 107.8 . . ?
N1B C9B H9BA 109.5 . . ?
N1B C9B H9BB 109.5 . . ?
N1B C9B C10B 110.6(5) . . ?
H9BA C9B H9BB 108.1 . . ?
C10B C9B H9BA 109.5 . . ?
C10B C9B H9BB 109.5 . . ?
O1B C10B C9B 112.3(5) . . ?
O1B C10B H10C 109.1 . . ?
O1B C10B H10D 109.1 . . ?
C9B C10B H10C 109.1 . . ?
C9B C10B H10D 109.1 . . ?
H10C C10B H10D 107.9 . . ?
P1B C11B H11C 108.0 . . ?
P1B C11B H11D 108.0 . . ?
H11C C11B H11D 107.3 . . ?
C12B C11B P1B 117.1(3) . . ?
C12B C11B H11C 108.0 . . ?
C12B C11B H11D 108.0 . . ?
C11B C12B H12C 108.3 . . ?
C11B C12B H12D 108.3 . . ?
H12C C12B H12D 107.4 . . ?
C13B C12B C11B 116.1(3) . . ?
C13B C12B H12C 108.3 . . ?
C13B C12B H12D 108.3 . . ?
C12B C13B H13C 108.5 . . ?
C12B C13B H13D 108.5 . . ?
C12B C13B C14B 115.3(3) . . ?
H13C C13B H13D 107.5 . . ?
C14B C13B H13C 108.5 . . ?
C14B C13B H13D 108.5 . . ?
C13B C14B H14C 108.2 . . ?
C13B C14B H14D 108.2 . . ?
C13B C14B C15B 116.2(3) . . ?
H14C C14B H14D 107.4 . . ?
C15B C14B H14C 108.2 . . ?
C15B C14B H14D 108.2 . . ?
P2B C15B H15C 108.4 . . ?
P2B C15B H15D 108.4 . . ?
C14B C15B P2B 115.7(3) . . ?
C14B C15B H15C 108.4 . . ?
C14B C15B H15D 108.4 . . ?
H15C C15B H15D 107.4 . . ?
C17B C16B P1B 119.3(3) . . ?
C21B C16B P1B 121.6(3) . . ?
C21B C16B C17B 119.1(3) . . ?
C16B C17B H17B 119.9 . . ?
C18B C17B C16B 120.2(4) . . ?
C18B C17B H17B 119.9 . . ?
C17B C18B H18B 119.8 . . ?
C19B C18B C17B 120.3(4) . . ?
C19B C18B H18B 119.8 . . ?
C18B C19B H19B 120.0 . . ?
C18B C19B C20B 120.1(4) . . ?
C20B C19B H19B 120.0 . . ?
C19B C20B H20B 120.2 . . ?
C19B C20B C21B 119.6(4) . . ?
C21B C20B H20B 120.2 . . ?
C16B C21B C20B 120.6(4) . . ?
C16B C21B H21B 119.7 . . ?
C20B C21B H21B 119.7 . . ?
C23B C22B P1B 118.4(3) . . ?
C23B C22B C27B 118.7(4) . . ?
C27B C22B P1B 122.8(3) . . ?
C22B C23B H23B 119.6 . . ?
C24B C23B C22B 120.8(4) . . ?
C24B C23B H23B 119.6 . . ?
C23B C24B H24B 119.9 . . ?
C23B C24B C25B 120.2(4) . . ?
C25B C24B H24B 119.9 . . ?
C24B C25B H25B 120.3 . . ?
C26B C25B C24B 119.3(4) . . ?
C26B C25B H25B 120.3 . . ?
C25B C26B H26B 119.7 . . ?
C27B C26B C25B 120.6(4) . . ?
C27B C26B H26B 119.7 . . ?
C22B C27B H27B 119.8 . . ?
C26B C27B C22B 120.4(4) . . ?
C26B C27B H27B 119.8 . . ?
C29B C28B P2B 121.0(3) . . ?
C29B C28B C33B 119.3(4) . . ?
C33B C28B P2B 119.6(3) . . ?
C28B C29B H29B 119.9 . . ?
C28B C29B C30B 120.2(4) . . ?
C30B C29B H29B 119.9 . . ?
C29B C30B H30B 120.2 . . ?
C31B C30B C29B 119.6(4) . . ?
C31B C30B H30B 120.2 . . ?
C30B C31B H31B 119.6 . . ?
C30B C31B C32B 120.9(4) . . ?
C32B C31B H31B 119.6 . . ?
C31B C32B H32B 120.3 . . ?
C33B C32B C31B 119.3(4) . . ?
C33B C32B H32B 120.3 . . ?
C28B C33B H33B 119.7 . . ?
C32B C33B C28B 120.7(4) . . ?
C32B C33B H33B 119.7 . . ?
C35B C34B P2B 122.6(3) . . ?
C39B C34B P2B 118.4(3) . . ?
C39B C34B C35B 118.9(3) . . ?
C34B C35B H35B 119.8 . . ?
C36B C35B C34B 120.4(4) . . ?
C36B C35B H35B 119.8 . . ?
C35B C36B H36B 120.0 . . ?
C37B C36B C35B 120.1(4) . . ?
C37B C36B H36B 120.0 . . ?
C36B C37B H37B 120.1 . . ?
C38B C37B C36B 119.9(4) . . ?
C38B C37B H37B 120.1 . . ?
C37B C38B H38B 119.9 . . ?
C37B C38B C39B 120.2(4) . . ?
C39B C38B H38B 119.9 . . ?
C34B C39B C38B 120.5(4) . . ?
C34B C39B H39B 119.8 . . ?
C38B C39B H39B 119.8 . . ?
O2B S1B O3B 109.5(9) . . ?
O2B S1B O4B 113.6(6) . . ?
O2B S1B C40B 102.6(11) . . ?
O3B S1B C40B 109.7(17) . . ?
O4B S1B O3B 119.1(10) . . ?
O4B S1B C40B 100.5(12) . . ?
F1B C40B S1B 108(3) . . ?
F1B C40B F2B 109(3) . . ?
F1B C40B F3B 117(3) . . ?
F2B C40B S1B 107(2) . . ?
F3B C40B S1B 110(2) . . ?
F3B C40B F2B 104(2) . . ?
O2C S1C O3C 122.0(9) . . ?
O2C S1C O4C 114.4(6) . . ?
O2C S1C C40C 102.8(10) . . ?
O3C S1C O4C 113.0(12) . . ?
O3C S1C C40C 95.3(14) . . ?
O4C S1C C40C 104.9(10) . . ?
F1C C40C S1C 115(2) . . ?
F2C C40C S1C 114.7(18) . . ?
F2C C40C F1C 104(3) . . ?
F2C C40C F3C 109(2) . . ?
F3C C40C S1C 113(2) . . ?
F3C C40C F1C 100(2) . . ?
O2 S1 O3 113.9(2) . . ?
O2 S1 C40 99.9(3) . . ?
O3 S1 C40 102.7(4) . . ?
O4 S1 O2 116.7(2) . . ?
O4 S1 O3 116.8(3) . . ?
O4 S1 C40 103.4(3) . . ?
F1 C40 S1 113.7(5) . . ?
F1 C40 F2 107.6(6) . . ?
F2 C40 S1 109.1(6) . . ?
F3 C40 S1 112.5(6) . . ?
F3 C40 F1 106.9(7) . . ?
F3 C40 F2 106.6(6) . . ?
C41 O5 C44 109.5 . . ?
O5 C41 H41A 110.5 . . ?
O5 C41 H41B 110.5 . . ?
O5 C41 C42 106.4 . . ?
H41A C41 H41B 108.6 . . ?
C42 C41 H41A 110.5 . . ?
C42 C41 H41B 110.5 . . ?
C41 C42 H42A 111.5 . . ?
C41 C42 H42B 111.5 . . ?
C41 C42 C43 101.5 . . ?
H42A C42 H42B 109.3 . . ?
C43 C42 H42A 111.5 . . ?
C43 C42 H42B 111.5 . . ?
C42 C43 H43A 111.5 . . ?
C42 C43 H43B 111.5 . . ?
H43A C43 H43B 109.3 . . ?
C44 C43 C42 101.5 . . ?
C44 C43 H43A 111.5 . . ?
C44 C43 H43B 111.5 . . ?
O5 C44 C43 106.4 . . ?
O5 C44 H44A 110.5 . . ?
O5 C44 H44B 110.5 . . ?
C43 C44 H44A 110.5 . . ?
C43 C44 H44B 110.5 . . ?
H44A C44 H44B 108.6 . . ?
C44B O5B C41B 109.5 . . ?
O5B C41B H41C 110.5 . . ?
O5B C41B H41D 110.5 . . ?
O5B C41B C42B 106.4 . . ?
H41C C41B H41D 108.6 . . ?
C42B C41B H41C 110.5 . . ?
C42B C41B H41D 110.5 . . ?
C41B C42B H42C 111.5 . . ?
C41B C42B H42D 111.5 . . ?
C41B C42B C43B 101.5 . . ?
H42C C42B H42D 109.3 . . ?
C43B C42B H42C 111.5 . . ?
C43B C42B H42D 111.5 . . ?
C42B C43B H43C 111.5 . . ?
C42B C43B H43D 111.5 . . ?
H43C C43B H43D 109.3 . . ?
C44B C43B C42B 101.5 . . ?
C44B C43B H43C 111.5 . . ?
C44B C43B H43D 111.5 . . ?
O5B C44B C43B 106.4 . . ?
O5B C44B H44C 110.4 . . ?
O5B C44B H44D 110.4 . . ?
C43B C44B H44C 110.4 . . ?
C43B C44B H44D 110.4 . . ?
H44C C44B H44D 108.6 . . ?

_olex2_date_sample_data_collection 2019-04-29
_olex2_exptl_crystal_mounting_method 'mounted in a polyimide loop'
_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 1.146
_oxdiff_exptl_absorpt_empirical_full_min 0.886
_chemical_properties_physical    Air-sensitive
