#------------------------------------------------------------------------------
#$Date: 2020-06-04 21:17:47 +0300 (Thu, 04 Jun 2020) $
#$Revision: 252647 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/45/7704592.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_7704592
loop_
_publ_author_name
'Wen, Ya'
'Ouyang, Cheng'
'Li, Quanwen'
'Rees, Thomas W.'
'Qiu, Kangqiang'
'Ji, Liangnian'
'Chao, Hui'
_publ_section_title
;
 Synthesis, characterization and anticancer mechanism studies of
 fluorinated cyclometalated ruthenium(ii) complexes.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7044
_journal_page_last               7052
_journal_paper_doi               10.1039/d0dt01412e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C37 H25 F N5 Ru, F6 P, C2 H3 N'
_chemical_formula_sum            'C39 H28 F7 N6 P Ru'
_chemical_formula_weight         845.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc21jjqv
_audit_creation_date             2019-09-11
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2020-05-18 deposited with the CCDC.	2020-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.627(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7662(2)
_cell_length_b                   18.5608(4)
_cell_length_c                   21.9662(5)
_cell_measurement_reflns_used    16198
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.4810
_cell_measurement_theta_min      3.7900
_cell_volume                     3523.74(14)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  48.00   1.00    3.06    --   11.80  57.00 -60.00   64
  2  ω    -12.00  57.00   1.00    3.06    --   11.80  38.00 120.00   69
  3  ω    -61.00 -35.00   1.00    3.06    --   11.80 -57.00  90.00   26
  4  ω    -56.00  31.00   1.00    3.06    --   11.80 -38.00  90.00   87
  5  ω     49.00  75.00   1.00    3.06    --   11.80-178.00  60.00   26
  6  ω     35.00  99.00   1.00    3.06    --   11.80-178.00  30.00   64
  7  ω     46.00  77.00   1.00    3.06    --   11.80-178.00 -60.00   31
  8  ω    -16.00  24.00   1.00    3.06    --  -10.86 -99.00-180.00   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0269958000
_diffrn_orient_matrix_UB_12      -0.0307411000
_diffrn_orient_matrix_UB_13      0.0177581000
_diffrn_orient_matrix_UB_21      -0.0041489000
_diffrn_orient_matrix_UB_22      -0.0205458000
_diffrn_orient_matrix_UB_23      -0.0274664000
_diffrn_orient_matrix_UB_31      0.0773876000
_diffrn_orient_matrix_UB_32      0.0096237000
_diffrn_orient_matrix_UB_33      -0.0018569000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37298
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         3.243
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_description       prism
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0268P)²+3.9635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0739
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6954
_reflns_number_total             7990
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01412e2.cif
_cod_data_source_block           1610273
_cod_database_code               7704592
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C20 H20 N Ru'
_chemical_oxdiff_usercomment     Ru1-4
_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.
;
_reflns_odcompleteness_completeness 99.73
_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 Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C28(H28), C30(H30), C33(H33), C34(H34), C36(H36), C37(H37)
2.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C)
;
_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 1.227
_oxdiff_exptl_absorpt_empirical_full_min 0.816
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'
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 0.51648(2) 0.75301(2) 0.48473(2) 0.01352(5) Uani 1 1 d . . . . .
F1 F 0.44735(17) 0.94530(8) 0.92022(6) 0.0349(3) Uani 1 1 d . . . . .
N1 N 0.54014(19) 0.72790(9) 0.39725(8) 0.0169(3) Uani 1 1 d . . . . .
N2 N 0.43194(19) 0.64370(9) 0.47405(8) 0.0187(4) Uani 1 1 d . . . . .
N3 N 0.29837(18) 0.79637(9) 0.47236(8) 0.0152(3) Uani 1 1 d . . . . .
N4 N 0.50419(18) 0.78301(8) 0.56880(7) 0.0146(3) Uani 1 1 d . . . . .
N5 N 0.73080(19) 0.72191(9) 0.53084(8) 0.0168(3) Uani 1 1 d . . . . .
C1 C 0.5964(2) 0.84849(11) 0.45734(9) 0.0166(4) Uani 1 1 d . . . . .
C2 C 0.6199(2) 0.91363(11) 0.48961(10) 0.0206(4) Uani 1 1 d . . . . .
H2 H 0.5978 0.9163 0.5295 0.025 Uiso 1 1 calc R . . . .
C3 C 0.6753(2) 0.97415(12) 0.46366(11) 0.0260(5) Uani 1 1 d . . . . .
H3 H 0.6911 1.0166 0.4863 0.031 Uiso 1 1 calc R . . . .
C4 C 0.7075(3) 0.97177(12) 0.40380(11) 0.0270(5) Uani 1 1 d . . . . .
H4 H 0.7464 1.0123 0.3868 0.032 Uiso 1 1 calc R . . . .
C5 C 0.6815(2) 0.90912(12) 0.36969(10) 0.0240(5) Uani 1 1 d . . . . .
H5 H 0.7003 0.9078 0.3293 0.029 Uiso 1 1 calc R . . . .
C6 C 0.6270(2) 0.84778(11) 0.39594(10) 0.0191(4) Uani 1 1 d . . . . .
C7 C 0.5995(2) 0.77867(11) 0.36309(9) 0.0192(4) Uani 1 1 d . . . . .
C8 C 0.6293(3) 0.76130(13) 0.30459(10) 0.0267(5) Uani 1 1 d . . . . .
H8 H 0.6720 0.7954 0.2813 0.032 Uiso 1 1 calc R . . . .
C9 C 0.5949(3) 0.69284(13) 0.28145(11) 0.0313(5) Uani 1 1 d . . . . .
H9 H 0.6148 0.6807 0.2425 0.038 Uiso 1 1 calc R . . . .
C10 C 0.5306(3) 0.64207(13) 0.31618(10) 0.0274(5) Uani 1 1 d . . . . .
H10 H 0.5060 0.5962 0.3006 0.033 Uiso 1 1 calc R . . . .
C11 C 0.5039(2) 0.66107(11) 0.37451(10) 0.0202(4) Uani 1 1 d . . . . .
C12 C 0.4367(2) 0.61437(11) 0.41761(10) 0.0203(4) Uani 1 1 d . . . . .
C13 C 0.3769(3) 0.54607(12) 0.40205(11) 0.0264(5) Uani 1 1 d . . . . .
H13 H 0.3809 0.5268 0.3633 0.032 Uiso 1 1 calc R . . . .
C14 C 0.3116(3) 0.50725(12) 0.44471(12) 0.0300(5) Uani 1 1 d . . . . .
H14 H 0.2704 0.4617 0.4349 0.036 Uiso 1 1 calc R . . . .
C15 C 0.3081(3) 0.53679(12) 0.50214(11) 0.0274(5) Uani 1 1 d . . . . .
H15 H 0.2652 0.5113 0.5316 0.033 Uiso 1 1 calc R . . . .
C16 C 0.3691(2) 0.60471(12) 0.51542(10) 0.0225(4) Uani 1 1 d . . . . .
H16 H 0.3668 0.6243 0.5542 0.027 Uiso 1 1 calc R . . . .
C17 C 0.2006(2) 0.80599(11) 0.41880(10) 0.0206(4) Uani 1 1 d . . . . .
H17 H 0.2320 0.7913 0.3823 0.025 Uiso 1 1 calc R . . . .
C18 C 0.0562(2) 0.83659(13) 0.41558(10) 0.0266(5) Uani 1 1 d . . . . .
H18 H -0.0081 0.8426 0.3777 0.032 Uiso 1 1 calc R . . . .
C19 C 0.0085(2) 0.85833(12) 0.46992(11) 0.0251(5) Uani 1 1 d . . . . .
H19 H -0.0895 0.8778 0.4691 0.030 Uiso 1 1 calc R . . . .
C20 C 0.1081(2) 0.85071(11) 0.52503(10) 0.0207(4) Uani 1 1 d . . . . .
H20 H 0.0783 0.8657 0.5617 0.025 Uiso 1 1 calc R . . . .
C21 C 0.2532(2) 0.82054(10) 0.52562(9) 0.0157(4) Uani 1 1 d . . . . .
C22 C 0.8410(2) 0.68513(12) 0.50765(10) 0.0228(4) Uani 1 1 d . . . . .
H22 H 0.8233 0.6732 0.4659 0.027 Uiso 1 1 calc R . . . .
C23 C 0.9787(3) 0.66459(13) 0.54340(11) 0.0296(5) Uani 1 1 d . . . . .
H23 H 1.0513 0.6385 0.5261 0.036 Uiso 1 1 calc R . . . .
C24 C 1.0078(3) 0.68313(14) 0.60538(11) 0.0317(5) Uani 1 1 d . . . . .
H24 H 1.1006 0.6704 0.6301 0.038 Uiso 1 1 calc R . . . .
C25 C 0.8961(3) 0.72085(13) 0.62975(11) 0.0269(5) Uani 1 1 d . . . . .
H25 H 0.9130 0.7336 0.6713 0.032 Uiso 1 1 calc R . . . .
C26 C 0.7584(2) 0.73963(11) 0.59205(10) 0.0183(4) Uani 1 1 d . . . . .
C27 C 0.6299(2) 0.77667(10) 0.61417(9) 0.0168(4) Uani 1 1 d . . . . .
C28 C 0.6266(2) 0.80364(11) 0.67263(9) 0.0188(4) Uani 1 1 d . . . . .
H28 H 0.7138 0.8000 0.7030 0.023 Uiso 1 1 calc R . . . .
C29 C 0.4924(2) 0.83635(10) 0.68621(9) 0.0178(4) Uani 1 1 d . . . . .
C30 C 0.3639(2) 0.84124(11) 0.63913(9) 0.0179(4) Uani 1 1 d . . . . .
H30 H 0.2728 0.8621 0.6470 0.022 Uiso 1 1 calc R . . . .
C31 C 0.3722(2) 0.81502(10) 0.58087(9) 0.0159(4) Uani 1 1 d . . . . .
C32 C 0.4844(2) 0.86588(11) 0.74830(9) 0.0193(4) Uani 1 1 d . . . . .
C33 C 0.4104(3) 0.93091(12) 0.75469(11) 0.0294(5) Uani 1 1 d . . . . .
H33 H 0.3679 0.9565 0.7195 0.035 Uiso 1 1 calc R . . . .
C34 C 0.3984(3) 0.95868(13) 0.81240(11) 0.0320(5) Uani 1 1 d . . . . .
H34 H 0.3496 1.0025 0.8164 0.038 Uiso 1 1 calc R . . . .
C35 C 0.4606(3) 0.91943(12) 0.86321(10) 0.0247(5) Uani 1 1 d . . . . .
C36 C 0.5352(3) 0.85513(13) 0.85956(10) 0.0280(5) Uani 1 1 d . . . . .
H36 H 0.5768 0.8300 0.8951 0.034 Uiso 1 1 calc R . . . .
C37 C 0.5472(3) 0.82838(12) 0.80153(10) 0.0248(5) Uani 1 1 d . . . . .
H37 H 0.5978 0.7849 0.7982 0.030 Uiso 1 1 calc R . . . .
P1 P 0.47731(8) 0.60760(3) 0.70865(3) 0.03280(15) Uani 1 1 d . . . . .
F2 F 0.5756(3) 0.53648(9) 0.72754(8) 0.0684(6) Uani 1 1 d . . . . .
F3 F 0.3842(2) 0.67859(10) 0.68784(12) 0.0795(7) Uani 1 1 d . . . . .
F4 F 0.5900(2) 0.62500(10) 0.66099(8) 0.0555(5) Uani 1 1 d . . . . .
F5 F 0.36972(19) 0.56218(9) 0.65604(8) 0.0495(4) Uani 1 1 d . . . . .
F6 F 0.3682(3) 0.58917(13) 0.75614(12) 0.1063(10) Uani 1 1 d . . . . .
F7 F 0.5879(3) 0.65186(10) 0.76072(9) 0.0672(6) Uani 1 1 d . . . . .
N6 N 0.5341(3) 0.41822(15) 0.84951(12) 0.0514(6) Uani 1 1 d . . . . .
C38 C 0.7700(3) 0.50401(16) 0.85237(15) 0.0500(7) Uani 1 1 d . . . . .
H38A H 0.7396 0.5455 0.8272 0.075 Uiso 1 1 calc GR . . . .
H38B H 0.8510 0.4789 0.8367 0.075 Uiso 1 1 calc GR . . . .
H38C H 0.8067 0.5190 0.8941 0.075 Uiso 1 1 calc GR . . . .
C39 C 0.6370(3) 0.45611(15) 0.85108(12) 0.0378(6) 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'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D0DT01412E 2020
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 N2 76.58(7) . . ?
N1 Ru1 N3 101.90(7) . . ?
N1 Ru1 N5 99.93(7) . . ?
N1 Ru1 C1 79.89(8) . . ?
N3 Ru1 N2 93.38(6) . . ?
N3 Ru1 N5 158.10(7) . . ?
N4 Ru1 N1 175.82(7) . . ?
N4 Ru1 N2 107.40(7) . . ?
N4 Ru1 N3 79.36(7) . . ?
N4 Ru1 N5 78.74(7) . . ?
N4 Ru1 C1 96.19(7) . . ?
N5 Ru1 N2 93.34(6) . . ?
C1 Ru1 N2 156.31(8) . . ?
C1 Ru1 N3 88.76(7) . . ?
C1 Ru1 N5 93.37(7) . . ?
C7 N1 Ru1 118.29(14) . . ?
C11 N1 Ru1 120.44(14) . . ?
C11 N1 C7 121.21(18) . . ?
C12 N2 Ru1 114.37(13) . . ?
C16 N2 Ru1 127.03(15) . . ?
C16 N2 C12 118.49(18) . . ?
C17 N3 Ru1 127.65(14) . . ?
C17 N3 C21 118.01(17) . . ?
C21 N3 Ru1 114.28(12) . . ?
C27 N4 Ru1 120.17(13) . . ?
C27 N4 C31 120.24(17) . . ?
C31 N4 Ru1 119.42(13) . . ?
C22 N5 Ru1 127.35(14) . . ?
C22 N5 C26 118.23(17) . . ?
C26 N5 Ru1 114.39(13) . . ?
C2 C1 Ru1 129.20(16) . . ?
C2 C1 C6 117.02(19) . . ?
C6 C1 Ru1 113.74(14) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.7(2) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.3(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C7 115.64(18) . . ?
C5 C6 C1 121.1(2) . . ?
C5 C6 C7 123.21(19) . . ?
N1 C7 C6 112.30(18) . . ?
N1 C7 C8 119.8(2) . . ?
C8 C7 C6 127.9(2) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.3(2) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.3(2) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.8(2) . . ?
C11 C10 H10 120.6 . . ?
N1 C11 C10 120.6(2) . . ?
N1 C11 C12 113.26(18) . . ?
C10 C11 C12 126.2(2) . . ?
N2 C12 C11 115.17(18) . . ?
N2 C12 C13 121.3(2) . . ?
C13 C12 C11 123.4(2) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(2) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.2(2) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.2(2) . . ?
C16 C15 H15 120.4 . . ?
N2 C16 C15 122.3(2) . . ?
N2 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
N3 C17 H17 118.5 . . ?
N3 C17 C18 122.97(19) . . ?
C18 C17 H17 118.5 . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C19 118.8(2) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.23(19) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.7(2) . . ?
C21 C20 H20 120.2 . . ?
N3 C21 C20 121.25(18) . . ?
N3 C21 C31 114.60(17) . . ?
C20 C21 C31 124.08(18) . . ?
N5 C22 H22 118.7 . . ?
N5 C22 C23 122.6(2) . . ?
C23 C22 H22 118.7 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.4(2) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 120.7 . . ?
C25 C24 C23 118.7(2) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(2) . . ?
C26 C25 H25 120.1 . . ?
N5 C26 C25 121.31(19) . . ?
N5 C26 C27 114.75(17) . . ?
C25 C26 C27 123.9(2) . . ?
N4 C27 C26 111.69(17) . . ?
N4 C27 C28 120.53(18) . . ?
C28 C27 C26 127.78(18) . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.27(18) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C32 121.83(18) . . ?
C30 C29 C28 118.17(18) . . ?
C30 C29 C32 120.00(18) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.04(18) . . ?
C31 C30 H30 120.0 . . ?
N4 C31 C21 112.25(17) . . ?
N4 C31 C30 120.71(18) . . ?
C30 C31 C21 126.96(18) . . ?
C33 C32 C29 120.61(19) . . ?
C33 C32 C37 118.4(2) . . ?
C37 C32 C29 120.99(19) . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.5(2) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 H34 121.1 . . ?
C35 C34 C33 117.8(2) . . ?
C35 C34 H34 121.1 . . ?
F1 C35 C34 118.6(2) . . ?
F1 C35 C36 118.4(2) . . ?
C34 C35 C36 123.1(2) . . ?
C35 C36 H36 120.8 . . ?
C35 C36 C37 118.4(2) . . ?
C37 C36 H36 120.8 . . ?
C32 C37 H37 119.6 . . ?
C36 C37 C32 120.8(2) . . ?
C36 C37 H37 119.6 . . ?
F2 P1 F5 88.82(10) . . ?
F2 P1 F7 90.14(10) . . ?
F3 P1 F2 177.65(13) . . ?
F3 P1 F4 89.32(12) . . ?
F3 P1 F5 90.96(11) . . ?
F3 P1 F7 90.04(11) . . ?
F4 P1 F2 88.35(11) . . ?
F4 P1 F5 89.29(9) . . ?
F4 P1 F7 89.86(11) . . ?
F6 P1 F2 90.54(14) . . ?
F6 P1 F3 91.80(15) . . ?
F6 P1 F4 178.88(15) . . ?
F6 P1 F5 90.81(12) . . ?
F6 P1 F7 90.02(13) . . ?
F7 P1 F5 178.68(11) . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
N6 C39 C38 179.1(3) . . ?
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 N1 2.0213(17) . ?
Ru1 N2 2.1592(17) . ?
Ru1 N3 2.0503(16) . ?
Ru1 N4 1.9490(16) . ?
Ru1 N5 2.0621(16) . ?
Ru1 C1 2.033(2) . ?
F1 C35 1.364(2) . ?
N1 C7 1.361(3) . ?
N1 C11 1.355(3) . ?
N2 C12 1.361(3) . ?
N2 C16 1.349(3) . ?
N3 C17 1.346(3) . ?
N3 C21 1.372(3) . ?
N4 C27 1.362(2) . ?
N4 C31 1.365(2) . ?
N5 C22 1.350(3) . ?
N5 C26 1.366(3) . ?
C1 C2 1.399(3) . ?
C1 C6 1.419(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.396(3) . ?
C6 C7 1.472(3) . ?
C7 C8 1.391(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.390(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(3) . ?
C11 C12 1.477(3) . ?
C12 C13 1.392(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.380(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.380(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.379(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.389(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.376(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(3) . ?
C21 C31 1.466(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.389(3) . ?
C26 C27 1.470(3) . ?
C27 C28 1.383(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.399(3) . ?
C29 C30 1.399(3) . ?
C29 C32 1.482(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.382(3) . ?
C32 C33 1.388(3) . ?
C32 C37 1.392(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.389(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.368(3) . ?
C35 C36 1.370(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.388(3) . ?
C37 H37 0.9300 . ?
P1 F2 1.5932(18) . ?
P1 F3 1.5769(19) . ?
P1 F4 1.5879(18) . ?
P1 F5 1.6035(17) . ?
P1 F6 1.566(2) . ?
P1 F7 1.5976(19) . ?
N6 C39 1.140(4) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38 C39 1.462(4) . ?
