#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:48:14 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260802 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/00/7060099.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7060099
loop_
_publ_author_name
'Martínez-De-León, Carla Gabriela'
'Flores Vallejo, Rosario del Carmen'
'Rodríguez-Álvarez, Aurora'
'Villareal, María Luisa'
'Grévy, Jean-Michel'
_publ_section_title
;
 Synthesis, characterization and cytotoxic activity of cationic
 half-sandwich Ru(ii) complexes stabilized by iminophosphorane N,N,S and
 N,N,Se tridentate ligands
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20676
_journal_page_last               20687
_journal_paper_doi               10.1039/D0NJ04958A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C42 H38 N2 P Ru S, F6 P'
_chemical_formula_sum            'C42 H38 F6 N2 P2 Ru S'
_chemical_formula_weight         879.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-09-29
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-29 deposited with the CCDC.	2020-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                102.881(3)
_cell_angle_beta                 93.052(3)
_cell_angle_gamma                111.451(4)
_cell_formula_units_Z            2
_cell_length_a                   10.3583(4)
_cell_length_b                   11.4739(4)
_cell_length_c                   17.6428(6)
_cell_measurement_reflns_used    7513
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      28.6970
_cell_measurement_theta_min      2.9500
_cell_volume                     1881.39(13)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0769
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_details
'#__ type_ start__ end____ width___ exp.time_ 1 omega -19.00 8.00 1.0000 12.1200 omega____ theta____ kappa____ phi______ frames - -16.1749 57.0000 -90.0000 27 #__ type_ start__ end____ width___ exp.time_ 2 omega 6.00 79.00 1.0000 12.1200 omega____ theta____ kappa____ phi______ frames - 15.2374 77.0000 -180.0000 73 #__ type_ start__ end____ width___ exp.time_ 3 omega -52.00 -9.00 1.0000 12.1200 omega____ theta____ kappa____ phi______ frames - 15.2374 -77.0000 60.0000 43 #__ type_ start__ end____ width___ exp.time_ 4 omega 19.00 87.00 1.0000 12.1200 omega____ theta____ kappa____ phi______ frames - 15.2374 -156.0000 77.0000 68 #__ type_ start__ end____ width___ exp.time_ 5 omega -66.00 1.00 1.0000 12.1200 omega____ theta____ kappa____ phi______ frames - -16.1749 -57.0000 -120.0000 67 #__ type_ start__ end____ width___ exp.time_ 6 omega -5.00 82.00 1.0000 12.1200 omega____ theta____ kappa____ phi______ frames - 15.2374 77.0000 90.0000 87 #__ type_ start__ end____ width___ exp.time_ 7 omega -83.00 -55.00 1.0000 12.1200 omega____ theta____ kappa____ phi______ frames - -16.1749 -57.0000 120.0000 28'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0503623000
_diffrn_orient_matrix_UB_12      0.0635952000
_diffrn_orient_matrix_UB_13      0.0042808000
_diffrn_orient_matrix_UB_21      0.0009977000
_diffrn_orient_matrix_UB_22      -0.0143613000
_diffrn_orient_matrix_UB_23      -0.0411527000
_diffrn_orient_matrix_UB_31      -0.0547509000
_diffrn_orient_matrix_UB_32      0.0219745000
_diffrn_orient_matrix_UB_33      -0.0052295000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16349
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.166
_diffrn_reflns_theta_min         2.678
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       irregular
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         8671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0372
_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)+(0.0194P)²+0.8588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0740
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7395
_reflns_number_total             8671
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04958a2.cif
_cod_data_source_block           rusph
_cod_depositor_comments
'Adding full bibliography for 7060099--7060101.cif.'
_cod_database_code               7060099
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.935
_shelx_estimated_absorpt_t_min   0.891
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C40(H40)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C35(H35), C36(H36), C38(H38), C39(H39)
2.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.35712(2) 0.24145(2) 0.82210(2) 0.00990(6) Uani 1 1 d . . . . .
S1 S 0.12807(6) 0.09183(6) 0.76320(3) 0.01391(13) Uani 1 1 d . . . . .
P1 P 0.42514(6) 0.38386(6) 0.69098(3) 0.01031(12) Uani 1 1 d . . . . .
N1 N 0.30817(19) 0.34990(19) 0.74959(10) 0.0112(4) Uani 1 1 d . . . . .
N2 N 0.44188(19) 0.17796(18) 0.72443(10) 0.0111(4) Uani 1 1 d . . . . .
C1 C 0.4686(2) 0.2466(2) 0.66734(13) 0.0115(5) Uani 1 1 d . . . . .
C2 C 0.5222(2) 0.1901(2) 0.60643(13) 0.0128(5) Uani 1 1 d . . . . .
H2 H 0.548089 0.219182 0.562206 0.015 Uiso 1 1 calc R . . . .
C3 C 0.5298(2) 0.0790(2) 0.62491(13) 0.0119(5) Uani 1 1 d . . . . .
C4 C 0.5791(2) -0.0163(2) 0.58901(14) 0.0153(5) Uani 1 1 d . . . . .
H4 H 0.612249 -0.015442 0.541101 0.018 Uiso 1 1 calc R . . . .
C5 C 0.5774(2) -0.1102(2) 0.62574(14) 0.0182(5) Uani 1 1 d . . . . .
H5 H 0.609632 -0.173336 0.602314 0.022 Uiso 1 1 calc R . . . .
C6 C 0.5275(3) -0.1127(2) 0.69845(14) 0.0187(5) Uani 1 1 d . . . . .
H6 H 0.528304 -0.177231 0.722171 0.022 Uiso 1 1 calc R . . . .
C7 C 0.4780(2) -0.0226(2) 0.73500(13) 0.0164(5) Uani 1 1 d . . . . .
H7 H 0.443944 -0.025939 0.782529 0.020 Uiso 1 1 calc R . . . .
C8 C 0.4800(2) 0.0749(2) 0.69871(13) 0.0120(5) Uani 1 1 d . . . . .
C9 C 0.1647(2) 0.3196(2) 0.72608(12) 0.0124(5) Uani 1 1 d . . . . .
C10 C 0.1180(2) 0.4083(2) 0.70421(13) 0.0170(5) Uani 1 1 d . . . . .
H10 H 0.182190 0.488773 0.702141 0.020 Uiso 1 1 calc R . . . .
C11 C -0.0250(3) 0.3764(3) 0.68545(15) 0.0237(6) Uani 1 1 d . . . . .
H11 H -0.055716 0.435486 0.670018 0.028 Uiso 1 1 calc R . . . .
C12 C -0.1224(3) 0.2578(3) 0.68945(16) 0.0274(6) Uani 1 1 d . . . . .
H12 H -0.217763 0.237898 0.676981 0.033 Uiso 1 1 calc R . . . .
C13 C -0.0778(2) 0.1689(3) 0.71200(14) 0.0212(6) Uani 1 1 d . . . . .
H13 H -0.142722 0.089652 0.715519 0.025 Uiso 1 1 calc R . . . .
C14 C 0.0656(2) 0.1997(2) 0.72937(13) 0.0149(5) Uani 1 1 d . . . . .
C15 C 0.1277(2) -0.0210(2) 0.67431(13) 0.0146(5) Uani 1 1 d . . . . .
C16 C 0.1388(3) -0.1345(2) 0.68262(15) 0.0202(6) Uani 1 1 d . . . . .
H16 H 0.142627 -0.150654 0.731873 0.024 Uiso 1 1 calc R . . . .
C17 C 0.1441(3) -0.2235(3) 0.61646(15) 0.0245(6) Uani 1 1 d . . . . .
H17 H 0.152748 -0.299398 0.621506 0.029 Uiso 1 1 calc R . . . .
C18 C 0.1365(3) -0.2003(3) 0.54323(15) 0.0253(6) Uani 1 1 d . . . . .
H18 H 0.140677 -0.260212 0.499210 0.030 Uiso 1 1 calc R . . . .
C19 C 0.1228(2) -0.0877(3) 0.53516(14) 0.0213(6) Uani 1 1 d . . . . .
H19 H 0.116860 -0.072907 0.485616 0.026 Uiso 1 1 calc R . . . .
C20 C 0.1179(2) 0.0025(2) 0.60018(14) 0.0172(5) Uani 1 1 d . . . . .
H20 H 0.108174 0.077783 0.594790 0.021 Uiso 1 1 calc R . . . .
C21 C 0.3660(2) 0.4129(2) 0.60187(13) 0.0120(5) Uani 1 1 d . . . . .
C22 C 0.2880(2) 0.3084(2) 0.53842(13) 0.0148(5) Uani 1 1 d . . . . .
H22 H 0.273484 0.224337 0.540603 0.018 Uiso 1 1 calc R . . . .
C23 C 0.2315(3) 0.3294(3) 0.47170(14) 0.0200(6) Uani 1 1 d . . . . .
H23 H 0.179336 0.259607 0.429367 0.024 Uiso 1 1 calc R . . . .
C24 C 0.2535(3) 0.4546(3) 0.46875(15) 0.0239(6) Uani 1 1 d . . . . .
H24 H 0.214437 0.468507 0.424617 0.029 Uiso 1 1 calc R . . . .
C25 C 0.3332(3) 0.5595(3) 0.53086(15) 0.0230(6) Uani 1 1 d . . . . .
H25 H 0.348762 0.643518 0.528109 0.028 Uiso 1 1 calc R . . . .
C26 C 0.3899(2) 0.5385(2) 0.59740(14) 0.0182(5) Uani 1 1 d . . . . .
H26 H 0.444045 0.608667 0.639044 0.022 Uiso 1 1 calc R . . . .
C27 C 0.5753(2) 0.5245(2) 0.74352(13) 0.0122(5) Uani 1 1 d . . . . .
C28 C 0.5568(2) 0.6293(2) 0.79189(13) 0.0156(5) Uani 1 1 d . . . . .
H28 H 0.466842 0.626330 0.797131 0.019 Uiso 1 1 calc R . . . .
C29 C 0.6731(3) 0.7385(2) 0.83235(14) 0.0224(6) Uani 1 1 d . . . . .
H29 H 0.660868 0.808529 0.864750 0.027 Uiso 1 1 calc R . . . .
C30 C 0.8075(3) 0.7430(3) 0.82435(14) 0.0246(6) Uani 1 1 d . . . . .
H30 H 0.885092 0.816801 0.850573 0.030 Uiso 1 1 calc R . . . .
C31 C 0.8262(3) 0.6380(3) 0.77746(15) 0.0237(6) Uani 1 1 d . . . . .
H31 H 0.916331 0.640581 0.773293 0.028 Uiso 1 1 calc R . . . .
C32 C 0.7105(2) 0.5285(2) 0.73656(13) 0.0166(5) Uani 1 1 d . . . . .
H32 H 0.723148 0.458222 0.704734 0.020 Uiso 1 1 calc R . . . .
C33 C 0.7007(2) 0.3033(3) 0.87628(14) 0.0213(6) Uani 1 1 d . . . . .
H33A H 0.687664 0.222282 0.840305 0.032 Uiso 1 1 calc GR . . . .
H33B H 0.764157 0.317802 0.922300 0.032 Uiso 1 1 calc GR . . . .
H33C H 0.739020 0.372442 0.851447 0.032 Uiso 1 1 calc GR . . . .
C34 C 0.5618(2) 0.2993(2) 0.89948(13) 0.0158(5) Uani 1 1 d . . . . .
C35 C 0.5246(2) 0.4064(2) 0.90514(12) 0.0141(5) Uani 1 1 d . . . . .
H35 H 0.588120 0.481960 0.896196 0.017 Uiso 1 1 calc R . . . .
C36 C 0.3910(2) 0.4016(2) 0.92436(12) 0.0133(5) Uani 1 1 d . . . . .
H36 H 0.367953 0.473086 0.925637 0.016 Uiso 1 1 calc R . . . .
C37 C 0.2930(2) 0.2913(2) 0.94145(12) 0.0136(5) Uani 1 1 d . . . . .
C38 C 0.3310(2) 0.1812(2) 0.93267(12) 0.0145(5) Uani 1 1 d . . . . .
H38 H 0.266921 0.104759 0.940381 0.017 Uiso 1 1 calc R . . . .
C39 C 0.4620(2) 0.1851(2) 0.91276(13) 0.0149(5) Uani 1 1 d . . . . .
H39 H 0.483396 0.112115 0.908261 0.018 Uiso 1 1 calc R . . . .
C40 C 0.1577(2) 0.2912(2) 0.97161(14) 0.0180(5) Uani 1 1 d . . . . .
H40 H 0.183314 0.330420 1.028410 0.022 Uiso 1 1 calc R . . . .
C41 C 0.0963(3) 0.3759(3) 0.93944(16) 0.0270(6) Uani 1 1 d . . . . .
H41A H 0.166111 0.462460 0.949843 0.040 Uiso 1 1 calc GR . . . .
H41B H 0.016818 0.377833 0.964508 0.040 Uiso 1 1 calc GR . . . .
H41C H 0.067375 0.340804 0.883739 0.040 Uiso 1 1 calc GR . . . .
C42 C 0.0455(3) 0.1560(3) 0.96198(17) 0.0313(7) Uani 1 1 d . . . . .
H42A H 0.016769 0.112389 0.907076 0.047 Uiso 1 1 calc GR . . . .
H42B H -0.033872 0.163273 0.985191 0.047 Uiso 1 1 calc GR . . . .
H42C H 0.083027 0.107241 0.987631 0.047 Uiso 1 1 calc GR . . . .
P2 P 0.26568(7) 0.77152(7) 0.89496(4) 0.01930(15) Uani 1 1 d . . . . .
F1 F 0.20202(18) 0.87138(15) 0.87418(9) 0.0334(4) Uani 1 1 d . . . . .
F2 F 0.27958(17) 0.83688(17) 0.98634(9) 0.0357(4) Uani 1 1 d . . . . .
F3 F 0.11119(16) 0.67242(17) 0.89625(10) 0.0400(4) Uani 1 1 d . . . . .
F4 F 0.32964(16) 0.67211(16) 0.91512(9) 0.0317(4) Uani 1 1 d . . . . .
F5 F 0.25356(19) 0.70816(16) 0.80270(9) 0.0380(4) Uani 1 1 d . . . . .
F6 F 0.42132(17) 0.87119(16) 0.89416(10) 0.0359(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 S1 81.27(5) . . ?
N1 Ru1 C34 126.40(8) . . ?
N1 Ru1 C35 96.69(8) . . ?
N1 Ru1 C36 89.03(8) . . ?
N1 Ru1 C37 110.02(8) . . ?
N1 Ru1 C38 146.53(8) . . ?
N1 Ru1 C39 162.70(8) . . ?
N2 Ru1 S1 91.39(5) . . ?
N2 Ru1 N1 82.21(7) . . ?
N2 Ru1 C34 90.20(8) . . ?
N2 Ru1 C35 108.74(8) . . ?
N2 Ru1 C36 144.45(8) . . ?
N2 Ru1 C37 167.33(8) . . ?
N2 Ru1 C38 130.88(8) . . ?
N2 Ru1 C39 99.92(8) . . ?
C34 Ru1 S1 152.20(7) . . ?
C34 Ru1 C37 79.91(8) . . ?
C35 Ru1 S1 159.38(6) . . ?
C35 Ru1 C34 36.71(9) . . ?
C35 Ru1 C37 67.54(8) . . ?
C35 Ru1 C38 78.72(9) . . ?
C35 Ru1 C39 66.27(9) . . ?
C36 Ru1 S1 121.33(6) . . ?
C36 Ru1 C34 67.65(9) . . ?
C36 Ru1 C35 38.07(8) . . ?
C36 Ru1 C37 37.02(8) . . ?
C36 Ru1 C38 66.81(9) . . ?
C36 Ru1 C39 79.27(9) . . ?
C37 Ru1 S1 93.72(6) . . ?
C38 Ru1 S1 91.64(6) . . ?
C38 Ru1 C34 66.85(8) . . ?
C38 Ru1 C37 37.44(8) . . ?
C38 Ru1 C39 37.03(8) . . ?
C39 Ru1 S1 115.68(7) . . ?
C39 Ru1 C34 36.98(9) . . ?
C39 Ru1 C37 67.42(8) . . ?
C14 S1 Ru1 98.79(8) . . ?
C14 S1 C15 103.77(11) . . ?
C15 S1 Ru1 112.61(8) . . ?
N1 P1 C1 104.56(10) . . ?
N1 P1 C21 114.88(10) . . ?
N1 P1 C27 108.64(10) . . ?
C1 P1 C21 109.33(11) . . ?
C1 P1 C27 110.53(11) . . ?
C27 P1 C21 108.84(11) . . ?
P1 N1 Ru1 109.62(9) . . ?
C9 N1 Ru1 117.01(15) . . ?
C9 N1 P1 122.62(15) . . ?
C1 N2 Ru1 119.73(15) . . ?
C8 N2 Ru1 134.53(15) . . ?
C8 N2 C1 105.73(18) . . ?
N2 C1 P1 111.95(16) . . ?
C2 C1 P1 136.00(18) . . ?
C2 C1 N2 112.0(2) . . ?
C1 C2 C3 105.9(2) . . ?
C2 C3 C8 106.7(2) . . ?
C4 C3 C2 134.3(2) . . ?
C4 C3 C8 118.9(2) . . ?
C5 C4 C3 119.1(2) . . ?
C4 C5 C6 121.1(2) . . ?
C7 C6 C5 121.7(2) . . ?
C6 C7 C8 118.1(2) . . ?
N2 C8 C3 109.6(2) . . ?
N2 C8 C7 129.3(2) . . ?
C7 C8 C3 121.1(2) . . ?
C10 C9 N1 122.0(2) . . ?
C10 C9 C14 118.8(2) . . ?
C14 C9 N1 119.1(2) . . ?
C9 C10 C11 119.9(2) . . ?
C12 C11 C10 120.9(3) . . ?
C13 C12 C11 120.0(2) . . ?
C12 C13 C14 119.2(2) . . ?
C9 C14 S1 117.80(17) . . ?
C13 C14 S1 120.9(2) . . ?
C13 C14 C9 121.2(2) . . ?
C16 C15 S1 116.34(18) . . ?
C16 C15 C20 120.8(2) . . ?
C20 C15 S1 122.8(2) . . ?
C15 C16 C17 119.1(2) . . ?
C18 C17 C16 120.5(3) . . ?
C17 C18 C19 120.1(2) . . ?
C20 C19 C18 120.4(2) . . ?
C19 C20 C15 119.0(2) . . ?
C22 C21 P1 119.74(18) . . ?
C26 C21 P1 120.59(18) . . ?
C26 C21 C22 119.5(2) . . ?
C21 C22 C23 120.2(2) . . ?
C24 C23 C22 119.7(2) . . ?
C23 C24 C25 120.7(2) . . ?
C24 C25 C26 119.6(3) . . ?
C21 C26 C25 120.3(2) . . ?
C28 C27 P1 119.86(17) . . ?
C28 C27 C32 120.0(2) . . ?
C32 C27 P1 120.17(19) . . ?
C29 C28 C27 119.9(2) . . ?
C30 C29 C28 120.0(2) . . ?
C31 C30 C29 120.2(2) . . ?
C30 C31 C32 120.1(2) . . ?
C31 C32 C27 119.7(2) . . ?
C33 C34 Ru1 128.93(16) . . ?
C35 C34 Ru1 69.65(13) . . ?
C35 C34 C33 121.0(2) . . ?
C35 C34 C39 118.0(2) . . ?
C39 C34 Ru1 70.56(13) . . ?
C39 C34 C33 121.0(2) . . ?
C34 C35 Ru1 73.64(14) . . ?
C34 C35 C36 121.2(2) . . ?
C36 C35 Ru1 70.18(13) . . ?
C35 C36 Ru1 71.74(13) . . ?
C37 C36 Ru1 74.56(13) . . ?
C37 C36 C35 121.6(2) . . ?
C36 C37 Ru1 68.41(12) . . ?
C36 C37 C38 116.2(2) . . ?
C36 C37 C40 121.9(2) . . ?
C38 C37 Ru1 69.46(12) . . ?
C38 C37 C40 121.8(2) . . ?
C40 C37 Ru1 135.44(16) . . ?
C37 C38 Ru1 73.09(12) . . ?
C39 C38 Ru1 72.08(13) . . ?
C39 C38 C37 122.1(2) . . ?
C34 C39 Ru1 72.46(13) . . ?
C38 C39 Ru1 70.89(13) . . ?
C38 C39 C34 120.6(2) . . ?
C37 C40 C41 114.0(2) . . ?
C37 C40 C42 114.1(2) . . ?
C42 C40 C41 110.6(2) . . ?
F2 P2 F1 89.94(9) . . ?
F2 P2 F4 90.39(9) . . ?
F2 P2 F5 178.96(11) . . ?
F2 P2 F6 89.60(9) . . ?
F3 P2 F1 89.75(9) . . ?
F3 P2 F2 90.13(9) . . ?
F3 P2 F4 90.49(9) . . ?
F3 P2 F5 90.78(10) . . ?
F3 P2 F6 179.68(10) . . ?
F4 P2 F1 179.60(9) . . ?
F4 P2 F5 90.13(9) . . ?
F5 P2 F1 89.54(9) . . ?
F6 P2 F1 90.43(9) . . ?
F6 P2 F4 89.34(9) . . ?
F6 P2 F5 89.50(9) . . ?
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 S1 2.3705(6) . ?
Ru1 N1 2.1319(18) . ?
Ru1 N2 2.0834(18) . ?
Ru1 C34 2.249(2) . ?
Ru1 C35 2.197(2) . ?
Ru1 C36 2.177(2) . ?
Ru1 C37 2.256(2) . ?
Ru1 C38 2.208(2) . ?
Ru1 C39 2.224(2) . ?
S1 C14 1.783(3) . ?
S1 C15 1.796(2) . ?
P1 N1 1.6299(19) . ?
P1 C1 1.761(2) . ?
P1 C21 1.800(2) . ?
P1 C27 1.796(2) . ?
N1 C9 1.412(3) . ?
N2 C1 1.391(3) . ?
N2 C8 1.372(3) . ?
C1 C2 1.378(3) . ?
C2 C3 1.412(3) . ?
C3 C4 1.411(3) . ?
C3 C8 1.430(3) . ?
C4 C5 1.371(3) . ?
C5 C6 1.410(3) . ?
C6 C7 1.369(3) . ?
C7 C8 1.401(3) . ?
C9 C10 1.391(3) . ?
C9 C14 1.400(3) . ?
C10 C11 1.391(3) . ?
C11 C12 1.386(4) . ?
C12 C13 1.385(4) . ?
C13 C14 1.395(3) . ?
C15 C16 1.386(3) . ?
C15 C20 1.399(3) . ?
C16 C17 1.388(4) . ?
C17 C18 1.380(4) . ?
C18 C19 1.387(4) . ?
C19 C20 1.380(3) . ?
C21 C22 1.393(3) . ?
C21 C26 1.391(3) . ?
C22 C23 1.394(3) . ?
C23 C24 1.383(4) . ?
C24 C25 1.386(4) . ?
C25 C26 1.392(3) . ?
C27 C28 1.393(3) . ?
C27 C32 1.397(3) . ?
C28 C29 1.391(3) . ?
C29 C30 1.390(4) . ?
C30 C31 1.385(4) . ?
C31 C32 1.392(3) . ?
C33 C34 1.505(3) . ?
C34 C35 1.401(3) . ?
C34 C39 1.419(3) . ?
C35 C36 1.427(3) . ?
C36 C37 1.410(3) . ?
C37 C38 1.434(3) . ?
C37 C40 1.525(3) . ?
C38 C39 1.408(3) . ?
C40 C41 1.528(4) . ?
C40 C42 1.526(4) . ?
P2 F1 1.6113(16) . ?
P2 F2 1.5936(16) . ?
P2 F3 1.5934(17) . ?
P2 F4 1.6047(16) . ?
P2 F5 1.6055(16) . ?
P2 F6 1.6026(17) . ?
