#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:48:14 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260802 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/01/7060100.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_7060100
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 Se, F6 P'
_chemical_formula_sum            'C42 H38 F6 N2 P2 Ru Se'
_chemical_formula_weight         926.71
_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             2020-10-21
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-30 deposited with the CCDC.	2020-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                102.299(3)
_cell_angle_beta                 92.894(3)
_cell_angle_gamma                111.556(4)
_cell_formula_units_Z            2
_cell_length_a                   10.3258(3)
_cell_length_b                   11.4664(5)
_cell_length_c                   17.7014(7)
_cell_measurement_reflns_used    7189
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      28.7160
_cell_measurement_theta_min      3.1480
_cell_volume                     1885.31(14)
_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      99.9(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0769
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_details
'#__ type_ start__ end____ width___ exp.time_ 1 omega 0.00 25.00 1.0000 34.6900 omega____ theta____ kappa____ phi______ frames - 15.2374 57.0000 60.0000 25 #__ type_ start__ end____ width___ exp.time_ 2 omega -36.00 43.00 1.0000 34.6900 omega____ theta____ kappa____ phi______ frames - 15.2374 -19.0000 -30.0000 79 #__ type_ start__ end____ width___ exp.time_ 3 omega -20.00 30.00 1.0000 34.6900 omega____ theta____ kappa____ phi______ frames - 15.2374 -57.0000 -60.0000 50 #__ type_ start__ end____ width___ exp.time_ 4 omega -54.00 26.00 1.0000 34.6900 omega____ theta____ kappa____ phi______ frames - 15.2374 -19.0000 -120.0000 80 #__ type_ start__ end____ width___ exp.time_ 5 omega 1.00 35.00 1.0000 34.6900 omega____ theta____ kappa____ phi______ frames - 15.2374 77.0000 -90.0000 34 #__ type_ start__ end____ width___ exp.time_ 6 omega -6.00 66.00 1.0000 34.6900 omega____ theta____ kappa____ phi______ frames - 15.2374 77.0000 -180.0000 72 #__ type_ start__ end____ width___ exp.time_ 7 omega -87.00 -40.00 1.0000 34.6900 omega____ theta____ kappa____ phi______ frames - -16.0187 153.0000 -7.0000 47'
_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      0.0079375000
_diffrn_orient_matrix_UB_12      0.0444313000
_diffrn_orient_matrix_UB_13      0.0362687000
_diffrn_orient_matrix_UB_21      -0.0239866000
_diffrn_orient_matrix_UB_22      0.0378489000
_diffrn_orient_matrix_UB_23      -0.0195062000
_diffrn_orient_matrix_UB_31      -0.0702020000
_diffrn_orient_matrix_UB_32      -0.0361959000
_diffrn_orient_matrix_UB_33      0.0045270000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16267
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.177
_diffrn_reflns_theta_min         2.659
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.530
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66091
_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.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_description       irregular
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         8622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0391
_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)+(0.0259P)²+0.8688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7395
_reflns_number_total             8622
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04958a2.cif
_cod_data_source_block           ruseph
_cod_depositor_comments
'Adding full bibliography for 7060099--7060101.cif.'
_cod_original_cell_volume        1885.31(13)
_cod_database_code               7060100
_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   0.803
_shelx_estimated_absorpt_t_min   0.692
_reflns_odcompleteness_completeness 99.84
_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 0.85994(2) 0.73856(2) 0.32393(2) 0.00961(6) Uani 1 1 d . . . . .
Se1 Se 0.62065(3) 0.57759(3) 0.26711(2) 0.01342(8) Uani 1 1 d . . . . .
P1 P 0.92281(7) 0.88007(6) 0.19184(4) 0.01005(15) Uani 1 1 d . . . . .
N1 N 0.8055(2) 0.8435(2) 0.25020(12) 0.0103(5) Uani 1 1 d . . . . .
N2 N 0.9430(2) 0.6751(2) 0.22544(13) 0.0116(5) Uani 1 1 d . . . . .
C1 C 0.9683(3) 0.7439(2) 0.16879(15) 0.0107(5) Uani 1 1 d . . . . .
C2 C 1.0199(3) 0.6881(3) 0.10685(16) 0.0129(6) Uani 1 1 d . . . . .
H2 H 1.044502 0.718153 0.061476 0.015 Uiso 1 1 calc R . . . .
C3 C 1.0286(3) 0.5760(2) 0.12532(16) 0.0125(6) Uani 1 1 d . . . . .
C4 C 1.0768(3) 0.4813(3) 0.08895(16) 0.0148(6) Uani 1 1 d . . . . .
H4 H 1.109153 0.482507 0.039711 0.018 Uiso 1 1 calc R . . . .
C5 C 1.0766(3) 0.3870(3) 0.12544(17) 0.0176(6) Uani 1 1 d . . . . .
H5 H 1.109193 0.322774 0.101131 0.021 Uiso 1 1 calc R . . . .
C6 C 1.0287(3) 0.3840(3) 0.19850(17) 0.0182(6) Uani 1 1 d . . . . .
H6 H 1.029903 0.317789 0.222568 0.022 Uiso 1 1 calc R . . . .
C7 C 0.9804(3) 0.4750(3) 0.23570(16) 0.0158(6) Uani 1 1 d . . . . .
H7 H 0.947145 0.471474 0.284573 0.019 Uiso 1 1 calc R . . . .
C8 C 0.9813(3) 0.5727(2) 0.19989(15) 0.0116(6) Uani 1 1 d . . . . .
C9 C 0.6631(3) 0.8171(3) 0.22742(15) 0.0124(6) Uani 1 1 d . . . . .
C10 C 0.6187(3) 0.9079(3) 0.20633(16) 0.0158(6) Uani 1 1 d . . . . .
H10 H 0.686364 0.990131 0.205305 0.019 Uiso 1 1 calc R . . . .
C11 C 0.4770(3) 0.8798(3) 0.18679(18) 0.0219(7) Uani 1 1 d . . . . .
H11 H 0.448840 0.942284 0.171199 0.026 Uiso 1 1 calc R . . . .
C12 C 0.3762(3) 0.7624(3) 0.18967(19) 0.0252(7) Uani 1 1 d . . . . .
H12 H 0.279323 0.744875 0.176863 0.030 Uiso 1 1 calc R . . . .
C13 C 0.4165(3) 0.6699(3) 0.21128(17) 0.0207(7) Uani 1 1 d . . . . .
H13 H 0.347686 0.588702 0.213212 0.025 Uiso 1 1 calc R . . . .
C14 C 0.5590(3) 0.6976(3) 0.23010(16) 0.0152(6) Uani 1 1 d . . . . .
C15 C 0.6260(3) 0.4651(3) 0.16967(16) 0.0145(6) Uani 1 1 d . . . . .
C16 C 0.6416(3) 0.3517(3) 0.17495(17) 0.0194(7) Uani 1 1 d . . . . .
H16 H 0.647034 0.331824 0.224138 0.023 Uiso 1 1 calc R . . . .
C17 C 0.6492(3) 0.2682(3) 0.10805(19) 0.0250(7) Uani 1 1 d . . . . .
H17 H 0.660324 0.190700 0.111288 0.030 Uiso 1 1 calc R . . . .
C18 C 0.6407(3) 0.2968(3) 0.03621(18) 0.0246(7) Uani 1 1 d . . . . .
H18 H 0.646474 0.239280 -0.009586 0.030 Uiso 1 1 calc R . . . .
C19 C 0.6236(3) 0.4098(3) 0.03120(17) 0.0213(7) Uani 1 1 d . . . . .
H19 H 0.617506 0.429291 -0.018071 0.026 Uiso 1 1 calc R . . . .
C20 C 0.6155(3) 0.4943(3) 0.09820(16) 0.0179(6) Uani 1 1 d . . . . .
H20 H 0.602957 0.571246 0.094978 0.022 Uiso 1 1 calc R . . . .
C21 C 1.0731(3) 1.0217(2) 0.24360(15) 0.0121(6) Uani 1 1 d . . . . .
C22 C 1.2083(3) 1.0267(3) 0.23532(16) 0.0172(6) Uani 1 1 d . . . . .
H22 H 1.221501 0.955785 0.202665 0.021 Uiso 1 1 calc R . . . .
C23 C 1.3242(3) 1.1363(3) 0.27523(18) 0.0239(7) Uani 1 1 d . . . . .
H23 H 1.416729 1.140095 0.270259 0.029 Uiso 1 1 calc R . . . .
C24 C 1.3042(3) 1.2393(3) 0.32198(18) 0.0259(8) Uani 1 1 d . . . . .
H24 H 1.383375 1.314585 0.348293 0.031 Uiso 1 1 calc R . . . .
C25 C 1.1684(3) 1.2342(3) 0.33109(17) 0.0222(7) Uani 1 1 d . . . . .
H25 H 1.155393 1.305004 0.363889 0.027 Uiso 1 1 calc R . . . .
C26 C 1.0534(3) 1.1248(3) 0.29181(16) 0.0164(6) Uani 1 1 d . . . . .
H26 H 0.960851 1.120189 0.297845 0.020 Uiso 1 1 calc R . . . .
C27 C 0.8646(3) 0.9092(3) 0.10279(16) 0.0125(6) Uani 1 1 d . . . . .
C28 C 0.8927(3) 1.0358(3) 0.09677(17) 0.0160(6) Uani 1 1 d . . . . .
H28 H 0.948763 1.107380 0.138450 0.019 Uiso 1 1 calc R . . . .
C29 C 0.8386(3) 1.0565(3) 0.02997(18) 0.0218(7) Uani 1 1 d . . . . .
H29 H 0.858110 1.142335 0.025746 0.026 Uiso 1 1 calc R . . . .
C30 C 0.7564(3) 0.9526(3) -0.03064(17) 0.0216(7) Uani 1 1 d . . . . .
H30 H 0.717620 0.967476 -0.075737 0.026 Uiso 1 1 calc R . . . .
C31 C 0.7300(3) 0.8269(3) -0.02610(17) 0.0206(7) Uani 1 1 d . . . . .
H31 H 0.675033 0.756016 -0.068416 0.025 Uiso 1 1 calc R . . . .
C32 C 0.7843(3) 0.8048(3) 0.04074(16) 0.0155(6) Uani 1 1 d . . . . .
H32 H 0.766622 0.718780 0.044011 0.019 Uiso 1 1 calc R . . . .
C33 C 1.2052(3) 0.8006(3) 0.37520(18) 0.0236(7) Uani 1 1 d . . . . .
H33A H 1.190875 0.718205 0.338629 0.035 Uiso 1 1 calc GR . . . .
H33B H 1.270001 0.813977 0.421555 0.035 Uiso 1 1 calc GR . . . .
H33C H 1.245026 0.871548 0.349876 0.035 Uiso 1 1 calc GR . . . .
C34 C 1.0672(3) 0.7975(3) 0.39891(15) 0.0159(6) Uani 1 1 d . . . . .
C35 C 0.9675(3) 0.6837(3) 0.41405(15) 0.0164(6) Uani 1 1 d . . . . .
H35 H 0.989124 0.609065 0.409944 0.020 Uiso 1 1 calc R . . . .
C36 C 0.8373(3) 0.6811(3) 0.43503(15) 0.0149(6) Uani 1 1 d . . . . .
H36 H 0.772054 0.603446 0.444097 0.018 Uiso 1 1 calc R . . . .
C37 C 0.7989(3) 0.7900(3) 0.44328(15) 0.0141(6) Uani 1 1 d . . . . .
C38 C 0.8960(3) 0.9004(3) 0.42435(15) 0.0144(6) Uani 1 1 d . . . . .
H38 H 0.872130 0.973098 0.425039 0.017 Uiso 1 1 calc R . . . .
C39 C 1.0297(3) 0.9042(3) 0.40420(15) 0.0142(6) Uani 1 1 d . . . . .
H39 H 1.094624 0.981044 0.394159 0.017 Uiso 1 1 calc R . . . .
C40 C 0.6645(3) 0.7918(3) 0.47476(17) 0.0182(6) Uani 1 1 d . . . . .
H40 H 0.693039 0.835109 0.531755 0.022 Uiso 1 1 calc R . . . .
C41 C 0.5535(3) 0.6573(3) 0.4698(2) 0.0342(9) Uani 1 1 d . . . . .
H41A H 0.520830 0.610121 0.414902 0.051 Uiso 1 1 calc GR . . . .
H41B H 0.473817 0.665739 0.494927 0.051 Uiso 1 1 calc GR . . . .
H41C H 0.594539 0.609669 0.496508 0.051 Uiso 1 1 calc GR . . . .
C42 C 0.6001(3) 0.8729(3) 0.4408(2) 0.0298(8) Uani 1 1 d . . . . .
H42A H 0.670881 0.960876 0.448425 0.045 Uiso 1 1 calc GR . . . .
H42B H 0.520065 0.876207 0.467389 0.045 Uiso 1 1 calc GR . . . .
H42C H 0.567984 0.833756 0.384899 0.045 Uiso 1 1 calc GR . . . .
P2 P 0.76442(8) 0.27049(7) 0.39408(5) 0.01909(17) Uani 1 1 d . . . . .
F1 F 0.9216(2) 0.37051(18) 0.39590(12) 0.0370(5) Uani 1 1 d . . . . .
F2 F 0.7588(2) 0.20850(18) 0.30300(10) 0.0349(5) Uani 1 1 d . . . . .
F3 F 0.82743(19) 0.17139(17) 0.41717(11) 0.0307(5) Uani 1 1 d . . . . .
F4 F 0.60886(19) 0.17152(19) 0.39392(13) 0.0415(5) Uani 1 1 d . . . . .
F5 F 0.7728(2) 0.3363(2) 0.48446(11) 0.0399(5) Uani 1 1 d . . . . .
F6 F 0.7024(2) 0.37034(17) 0.37057(11) 0.0340(5) 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'
Se Se -0.0929 2.2259 '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 Se1 81.90(5) . . ?
N1 Ru1 C34 127.13(9) . . ?
N1 Ru1 C35 163.55(9) . . ?
N1 Ru1 C36 146.28(10) . . ?
N1 Ru1 C37 110.07(10) . . ?
N1 Ru1 C38 89.29(10) . . ?
N1 Ru1 C39 97.54(10) . . ?
N2 Ru1 Se1 91.30(6) . . ?
N2 Ru1 N1 81.77(9) . . ?
N2 Ru1 C34 90.28(9) . . ?
N2 Ru1 C35 100.32(10) . . ?
N2 Ru1 C36 131.51(10) . . ?
N2 Ru1 C37 167.69(10) . . ?
N2 Ru1 C38 144.04(9) . . ?
N2 Ru1 C39 108.57(9) . . ?
C34 Ru1 Se1 150.80(8) . . ?
C34 Ru1 C37 79.89(10) . . ?
C35 Ru1 Se1 114.22(7) . . ?
C35 Ru1 C34 37.11(10) . . ?
C35 Ru1 C37 67.36(11) . . ?
C36 Ru1 Se1 90.78(7) . . ?
C36 Ru1 C34 66.86(10) . . ?
C36 Ru1 C35 37.03(10) . . ?
C36 Ru1 C37 37.27(10) . . ?
C36 Ru1 C39 78.50(10) . . ?
C37 Ru1 Se1 93.69(7) . . ?
C38 Ru1 Se1 121.95(7) . . ?
C38 Ru1 C34 67.71(11) . . ?
C38 Ru1 C35 79.44(11) . . ?
C38 Ru1 C36 66.81(10) . . ?
C38 Ru1 C37 37.16(9) . . ?
C38 Ru1 C39 38.07(10) . . ?
C39 Ru1 Se1 159.89(7) . . ?
C39 Ru1 C34 36.59(10) . . ?
C39 Ru1 C35 66.23(10) . . ?
C39 Ru1 C37 67.48(9) . . ?
C14 Se1 Ru1 95.22(8) . . ?
C14 Se1 C15 101.37(12) . . ?
C15 Se1 Ru1 110.49(8) . . ?
N1 P1 C1 104.13(12) . . ?
N1 P1 C21 108.92(12) . . ?
N1 P1 C27 115.59(12) . . ?
C1 P1 C21 110.52(13) . . ?
C1 P1 C27 109.02(13) . . ?
C27 P1 C21 108.58(12) . . ?
P1 N1 Ru1 109.42(12) . . ?
C9 N1 Ru1 119.66(16) . . ?
C9 N1 P1 122.02(18) . . ?
C1 N2 Ru1 119.50(18) . . ?
C8 N2 Ru1 134.50(18) . . ?
C8 N2 C1 106.0(2) . . ?
N2 C1 P1 112.25(18) . . ?
C2 C1 P1 135.3(2) . . ?
C2 C1 N2 112.5(2) . . ?
C1 C2 C3 105.5(2) . . ?
C2 C3 C8 106.3(2) . . ?
C4 C3 C2 134.2(3) . . ?
C4 C3 C8 119.4(3) . . ?
C5 C4 C3 119.2(3) . . ?
C4 C5 C6 121.0(3) . . ?
C7 C6 C5 121.4(3) . . ?
C6 C7 C8 118.4(3) . . ?
N2 C8 C3 109.7(2) . . ?
N2 C8 C7 129.7(2) . . ?
C7 C8 C3 120.6(3) . . ?
N1 C9 C14 119.8(3) . . ?
C10 C9 N1 122.4(2) . . ?
C10 C9 C14 117.7(3) . . ?
C11 C10 C9 120.8(3) . . ?
C12 C11 C10 120.9(3) . . ?
C11 C12 C13 119.9(3) . . ?
C12 C13 C14 119.2(3) . . ?
C9 C14 Se1 117.3(2) . . ?
C13 C14 Se1 121.0(2) . . ?
C13 C14 C9 121.5(3) . . ?
C16 C15 Se1 116.2(2) . . ?
C20 C15 Se1 122.9(2) . . ?
C20 C15 C16 120.9(3) . . ?
C17 C16 C15 119.4(3) . . ?
C16 C17 C18 120.4(3) . . ?
C17 C18 C19 120.0(3) . . ?
C18 C19 C20 120.1(3) . . ?
C15 C20 C19 119.2(3) . . ?
C22 C21 P1 119.7(2) . . ?
C26 C21 P1 119.9(2) . . ?
C26 C21 C22 120.4(2) . . ?
C23 C22 C21 119.6(3) . . ?
C24 C23 C22 119.8(3) . . ?
C23 C24 C25 120.7(3) . . ?
C26 C25 C24 119.4(3) . . ?
C25 C26 C21 120.1(3) . . ?
C28 C27 P1 120.5(2) . . ?
C32 C27 P1 119.7(2) . . ?
C32 C27 C28 119.7(3) . . ?
C29 C28 C27 119.9(3) . . ?
C30 C29 C28 120.2(3) . . ?
C29 C30 C31 120.5(3) . . ?
C30 C31 C32 119.8(3) . . ?
C31 C32 C27 119.9(3) . . ?
C33 C34 Ru1 129.35(19) . . ?
C35 C34 Ru1 70.35(16) . . ?
C35 C34 C33 120.7(3) . . ?
C39 C34 Ru1 69.83(16) . . ?
C39 C34 C33 121.4(3) . . ?
C39 C34 C35 117.9(3) . . ?
C34 C35 Ru1 72.54(17) . . ?
C36 C35 Ru1 70.67(17) . . ?
C36 C35 C34 120.3(3) . . ?
C35 C36 Ru1 72.31(16) . . ?
C35 C36 C37 122.7(2) . . ?
C37 C36 Ru1 73.44(16) . . ?
C36 C37 Ru1 69.30(15) . . ?
C36 C37 C40 122.5(2) . . ?
C38 C37 Ru1 68.63(14) . . ?
C38 C37 C36 116.4(2) . . ?
C38 C37 C40 121.0(3) . . ?
C40 C37 Ru1 135.51(19) . . ?
C37 C38 Ru1 74.21(15) . . ?
C37 C38 C39 120.9(3) . . ?
C39 C38 Ru1 71.72(15) . . ?
C34 C39 Ru1 73.58(15) . . ?
C34 C39 C38 121.7(2) . . ?
C38 C39 Ru1 70.20(14) . . ?
C37 C40 C41 113.8(2) . . ?
C42 C40 C37 114.3(2) . . ?
C42 C40 C41 110.7(3) . . ?
F1 P2 F2 89.61(11) . . ?
F1 P2 F3 89.05(11) . . ?
F1 P2 F6 90.53(11) . . ?
F2 P2 F3 90.40(11) . . ?
F2 P2 F6 89.37(11) . . ?
F3 P2 F6 179.52(11) . . ?
F4 P2 F1 178.98(12) . . ?
F4 P2 F2 91.34(11) . . ?
F4 P2 F3 90.55(11) . . ?
F4 P2 F5 90.03(11) . . ?
F4 P2 F6 89.87(12) . . ?
F5 P2 F1 89.03(11) . . ?
F5 P2 F2 178.33(12) . . ?
F5 P2 F3 90.54(12) . . ?
F5 P2 F6 89.68(11) . . ?
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 Se1 2.4760(3) . ?
Ru1 N1 2.135(2) . ?
Ru1 N2 2.092(2) . ?
Ru1 C34 2.251(3) . ?
Ru1 C35 2.222(3) . ?
Ru1 C36 2.201(3) . ?
Ru1 C37 2.255(3) . ?
Ru1 C38 2.182(3) . ?
Ru1 C39 2.202(3) . ?
Se1 C14 1.927(3) . ?
Se1 C15 1.938(3) . ?
P1 N1 1.627(2) . ?
P1 C1 1.764(3) . ?
P1 C21 1.804(3) . ?
P1 C27 1.798(3) . ?
N1 C9 1.407(3) . ?
N2 C1 1.382(3) . ?
N2 C8 1.368(3) . ?
C1 C2 1.381(4) . ?
C2 C3 1.424(4) . ?
C3 C4 1.405(4) . ?
C3 C8 1.434(4) . ?
C4 C5 1.372(4) . ?
C5 C6 1.410(4) . ?
C6 C7 1.377(4) . ?
C7 C8 1.397(4) . ?
C9 C10 1.390(4) . ?
C9 C14 1.409(4) . ?
C10 C11 1.386(4) . ?
C11 C12 1.380(4) . ?
C12 C13 1.387(5) . ?
C13 C14 1.392(4) . ?
C15 C16 1.389(4) . ?
C15 C20 1.385(4) . ?
C16 C17 1.381(4) . ?
C17 C18 1.386(4) . ?
C18 C19 1.390(5) . ?
C19 C20 1.390(4) . ?
C21 C22 1.394(4) . ?
C21 C26 1.389(4) . ?
C22 C23 1.393(4) . ?
C23 C24 1.379(4) . ?
C24 C25 1.400(5) . ?
C25 C26 1.385(4) . ?
C27 C28 1.401(4) . ?
C27 C32 1.395(4) . ?
C28 C29 1.384(4) . ?
C29 C30 1.383(4) . ?
C30 C31 1.386(4) . ?
C31 C32 1.394(4) . ?
C33 C34 1.496(4) . ?
C34 C35 1.423(4) . ?
C34 C39 1.399(4) . ?
C35 C36 1.404(4) . ?
C36 C37 1.425(4) . ?
C37 C38 1.416(4) . ?
C37 C40 1.527(4) . ?
C38 C39 1.430(4) . ?
C40 C41 1.528(4) . ?
C40 C42 1.523(5) . ?
P2 F1 1.6006(19) . ?
P2 F2 1.6061(19) . ?
P2 F3 1.611(2) . ?
P2 F4 1.5895(19) . ?
P2 F5 1.600(2) . ?
P2 F6 1.615(2) . ?
