#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:44:41 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267197 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/73/7707366.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_7707366
loop_
_publ_author_name
'Masaryk, Lukáš'
'Nemec, Ivan'
'Kašpárková, Jana'
'Brabec, Viktor'
'Štarha, Pavel'
_publ_section_title
;
 Unexpected solution behaviour of ester-functionalized half-sandwich
 Ru(II) and Ir(III) complexes.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8017
_journal_page_last               8028
_journal_paper_doi               10.1039/d1dt00466b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C22 H26 Cl F6 N2 O2 P Ru'
_chemical_formula_weight         631.94
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-02-07 deposited with the CCDC.	2021-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                95.433(2)
_cell_angle_beta                 91.504(2)
_cell_angle_gamma                107.988(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3607(2)
_cell_length_b                   10.5073(3)
_cell_length_c                   13.3311(3)
_cell_measurement_reflns_used    3886
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.124
_cell_measurement_theta_min      3.422
_cell_volume                     1239.36(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10328
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.242
_diffrn_reflns_theta_min         3.336
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.352
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         4489
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0422
_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)+(0.0704P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1172
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3940
_reflns_number_total             4489
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00466b2.cif
_cod_data_source_block           RuOH
_cod_depositor_comments
'Adding full bibliography for 7707364--7707367.cif.'
_cod_database_code               7707366
_shelx_shelxl_version_number     2014/7
_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.
;
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
C11 C 0.2908(5) 0.2733(4) 0.1989(3) 0.0636(10) Uani 1 1 d . . . . .
H11 H 0.2067 0.2035 0.2124 0.076 Uiso 1 1 calc R U . . .
C12 C 0.3051(5) 0.4035(4) 0.2353(3) 0.0646(10) Uani 1 1 d . . . . .
H12 H 0.2299 0.4201 0.2735 0.078 Uiso 1 1 calc R U . . .
C14 C 0.5305(4) 0.4829(4) 0.1604(3) 0.0517(8) Uani 1 1 d . . . . .
C15 C 0.5219(4) 0.3539(4) 0.1224(3) 0.0549(8) Uani 1 1 d . . . . .
H15 H 0.5973 0.3391 0.0833 0.066 Uiso 1 1 calc R U . . .
C16 C 0.4006(4) 0.2462(4) 0.1427(3) 0.0554(8) Uani 1 1 d . . . . .
C24 C 0.6525(4) 0.6024(4) 0.1395(3) 0.0519(8) Uani 1 1 d . . . . .
C25 C 0.7641(4) 0.5996(4) 0.0758(3) 0.0562(8) Uani 1 1 d . . . . .
H25 H 0.7681 0.5175 0.0453 0.067 Uiso 1 1 calc R U . . .
C26 C 0.8718(4) 0.7185(4) 0.0561(3) 0.0562(8) Uani 1 1 d . . . . .
C27 C 0.8609(5) 0.8379(4) 0.1033(3) 0.0641(10) Uani 1 1 d . . . . .
H27 H 0.9305 0.9195 0.0924 0.077 Uiso 1 1 calc R U . . .
C28 C 0.7466(5) 0.8353(4) 0.1664(3) 0.0657(10) Uani 1 1 d . . . . .
H28 H 0.7399 0.9165 0.1969 0.079 Uiso 1 1 calc R U . . .
C29 C 0.9913(5) 0.7116(5) -0.0147(4) 0.0765(13) Uani 0.734(9) 1 d D . P A 1
H29A H 1.0560 0.6678 0.0160 0.092 Uiso 0.734(9) 1 calc R U P A 1
H29B H 0.9435 0.6558 -0.0760 0.092 Uiso 0.734(9) 1 calc R U P A 1
C29A C 0.9913(5) 0.7116(5) -0.0147(4) 0.0765(13) Uani 0.266(9) 1 d . . P A 2
H29C H 0.9959 0.7768 -0.0624 0.092 Uiso 0.266(9) 1 calc R U P A 2
H29D H 1.0869 0.7408 0.0243 0.092 Uiso 0.266(9) 1 calc R U P A 2
C31 C 0.3922(5) 0.1058(4) 0.1019(4) 0.0700(11) Uani 1 1 d . . . . .
H31A H 0.3899 0.0986 0.0287 0.084 Uiso 1 1 calc R U . . .
H31B H 0.4808 0.0858 0.1260 0.084 Uiso 1 1 calc R U . . .
C63 C 0.5809(5) 0.7862(4) 0.4157(3) 0.0626(10) Uani 1 1 d . . . . .
C64 C 0.4527(5) 0.6744(4) 0.4286(3) 0.0668(10) Uani 1 1 d . . . . .
H64 H 0.4660 0.6019 0.4582 0.080 Uiso 1 1 calc R U . . .
C65 C 0.3063(5) 0.6706(5) 0.3978(3) 0.0712(12) Uani 1 1 d . . . . .
H65 H 0.2253 0.5968 0.4091 0.085 Uiso 1 1 calc R U . . .
C66 C 0.2794(5) 0.7768(5) 0.3497(4) 0.0713(11) Uani 1 1 d . . . . .
C67 C 0.4071(6) 0.8889(4) 0.3369(3) 0.0690(11) Uani 1 1 d . . . . .
H67 H 0.3939 0.9600 0.3053 0.083 Uiso 1 1 calc R U . . .
C69 C 0.5513(5) 0.8948(4) 0.3704(3) 0.0650(10) Uani 1 1 d . . . . .
H69 H 0.6311 0.9717 0.3632 0.078 Uiso 1 1 calc R U . . .
C71 C 0.7377(6) 0.7943(5) 0.4468(4) 0.0765(12) Uani 1 1 d . . . . .
H71 H 0.8019 0.8337 0.3935 0.092 Uiso 1 1 calc R U . . .
C72 C 0.7595(8) 0.6625(7) 0.4585(6) 0.114(2) Uani 1 1 d . . . . .
H72A H 0.7088 0.6263 0.5161 0.171 Uiso 1 1 calc R U . . .
H72B H 0.8650 0.6743 0.4681 0.171 Uiso 1 1 calc R U . . .
H72C H 0.7188 0.6014 0.3991 0.171 Uiso 1 1 calc R U . . .
C73 C 0.7882(8) 0.8929(8) 0.5432(5) 0.112(2) Uani 1 1 d . . . . .
H73A H 0.7212 0.8619 0.5953 0.168 Uiso 1 1 calc R U . . .
H73B H 0.7864 0.9805 0.5296 0.168 Uiso 1 1 calc R U . . .
H73C H 0.8885 0.8978 0.5649 0.168 Uiso 1 1 calc R U . . .
C74 C 0.1223(6) 0.7658(7) 0.3094(5) 0.1025(19) Uani 1 1 d . . . . .
H74A H 0.1293 0.8223 0.2560 0.154 Uiso 1 1 calc R U . . .
H74B H 0.0683 0.7940 0.3628 0.154 Uiso 1 1 calc R U . . .
H74C H 0.0700 0.6741 0.2839 0.154 Uiso 1 1 calc R U . . .
Cl1 Cl 0.33796(14) 0.72076(12) 0.11042(8) 0.0747(3) Uani 1 1 d . . . . .
F2 F 0.226(3) 0.824(2) 0.7682(16) 0.188(12) Uani 0.351(17) 1 d . U P B 1
F6 F 0.3351(16) 0.755(4) 0.6591(18) 0.163(9) Uani 0.351(17) 1 d . U P B 1
F3 F 0.167(2) 0.830(3) 0.608(2) 0.163(11) Uani 0.351(17) 1 d . U P B 1
F1 F 0.111(3) 0.607(2) 0.5926(15) 0.137(8) Uani 0.351(17) 1 d . U P B 1
F4 F 0.0112(15) 0.703(3) 0.7064(19) 0.164(9) Uani 0.351(17) 1 d . U P B 1
F5 F 0.176(3) 0.609(2) 0.757(2) 0.160(11) Uani 0.351(17) 1 d . U P B 1
N1 N 0.6439(4) 0.7201(3) 0.1860(2) 0.0539(7) Uani 1 1 d . . . . .
N2 N 0.4244(3) 0.5082(3) 0.2175(2) 0.0544(7) Uani 1 1 d . . . . .
O1 O 1.0764(6) 0.8302(5) -0.0393(4) 0.0865(18) Uani 0.734(9) 1 d D . P A 1
H1 H 1.1228 0.8184 -0.0888 0.130 Uiso 0.734(9) 1 calc R U P A 1
O1B O 0.9803(16) 0.6036(12) -0.0632(11) 0.088(5) Uani 0.266(9) 1 d D . P A 2
H1B H 1.0420 0.6154 -0.1067 0.132 Uiso 0.266(9) 1 calc R U P A 2
O2 O 0.2632(5) 0.0135(3) 0.1329(4) 0.1081(14) Uani 1 1 d . . . . .
H32 H 0.2572 -0.0639 0.1115 0.162 Uiso 1 1 d R U . . .
P4 P 0.16717(13) 0.71781(12) 0.68302(9) 0.0694(3) Uani 1 1 d . . . . .
Ru1 Ru 0.45384(3) 0.70838(3) 0.26984(2) 0.05270(13) Uani 1 1 d . . . . .
F1A F 0.0385(17) 0.6054(13) 0.6223(12) 0.173(6) Uani 0.649(17) 1 d . U P B 2
F2A F 0.2898(14) 0.8361(9) 0.7498(9) 0.129(4) Uani 0.649(17) 1 d . U P B 2
F5A F 0.0500(18) 0.7865(19) 0.7243(12) 0.177(6) Uani 0.649(17) 1 d . U P B 2
F6A F 0.2871(16) 0.6534(14) 0.6504(8) 0.145(4) Uani 0.649(17) 1 d . U P B 2
F3A F 0.1893(15) 0.7998(13) 0.5927(7) 0.120(4) Uani 0.649(17) 1 d . U P B 2
F4A F 0.1406(16) 0.6358(14) 0.7737(9) 0.151(5) Uani 0.649(17) 1 d . U P B 2
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'
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
C16 C11 C12 119.9(3) . . ?
C16 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
N2 C12 C11 122.3(4) . . ?
N2 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
N2 C14 C15 121.8(3) . . ?
N2 C14 C24 115.1(3) . . ?
C15 C14 C24 123.1(3) . . ?
C14 C15 C16 119.8(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C11 C16 C15 118.0(4) . . ?
C11 C16 C31 122.4(4) . . ?
C15 C16 C31 119.6(4) . . ?
N1 C24 C25 121.3(3) . . ?
N1 C24 C14 114.4(3) . . ?
C25 C24 C14 124.3(3) . . ?
C24 C25 C26 120.8(4) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 117.4(4) . . ?
C27 C26 C29A 123.4(4) . . ?
C25 C26 C29A 119.2(4) . . ?
C27 C26 C29 123.4(4) . . ?
C25 C26 C29 119.2(4) . . ?
C28 C27 C26 119.7(4) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
N1 C28 C27 122.7(4) . . ?
N1 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
O1 C29 C26 114.8(5) . . ?
O1 C29 H29A 108.6 . . ?
C26 C29 H29A 108.6 . . ?
O1 C29 H29B 108.6 . . ?
C26 C29 H29B 108.6 . . ?
H29A C29 H29B 107.5 . . ?
O1B C29A C26 118.6(7) . . ?
O1B C29A H29C 107.7 . . ?
C26 C29A H29C 107.7 . . ?
O1B C29A H29D 107.7 . . ?
C26 C29A H29D 107.7 . . ?
H29C C29A H29D 107.1 . . ?
O2 C31 C16 110.0(4) . . ?
O2 C31 H31A 109.7 . . ?
C16 C31 H31A 109.7 . . ?
O2 C31 H31B 109.7 . . ?
C16 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C64 C63 C69 115.9(4) . . ?
C64 C63 C71 123.6(4) . . ?
C69 C63 C71 120.4(4) . . ?
C64 C63 Ru1 70.2(2) . . ?
C69 C63 Ru1 70.6(2) . . ?
C71 C63 Ru1 129.5(3) . . ?
C65 C64 C63 121.8(4) . . ?
C65 C64 Ru1 72.5(2) . . ?
C63 C64 Ru1 71.8(2) . . ?
C65 C64 H64 119.1 . . ?
C63 C64 H64 119.1 . . ?
Ru1 C64 H64 129.0 . . ?
C64 C65 C66 121.6(4) . . ?
C64 C65 Ru1 70.1(2) . . ?
C66 C65 Ru1 72.2(2) . . ?
C64 C65 H65 119.2 . . ?
C66 C65 H65 119.2 . . ?
Ru1 C65 H65 131.4 . . ?
C65 C66 C67 116.7(4) . . ?
C65 C66 C74 120.8(5) . . ?
C67 C66 C74 122.4(5) . . ?
C65 C66 Ru1 70.5(2) . . ?
C67 C66 Ru1 69.6(2) . . ?
C74 C66 Ru1 127.8(3) . . ?
C69 C67 C66 121.7(4) . . ?
C69 C67 Ru1 71.5(2) . . ?
C66 C67 Ru1 72.9(2) . . ?
C69 C67 H67 119.1 . . ?
C66 C67 H67 119.1 . . ?
Ru1 C67 H67 128.9 . . ?
C67 C69 C63 122.1(4) . . ?
C67 C69 Ru1 71.5(2) . . ?
C63 C69 Ru1 71.3(2) . . ?
C67 C69 H69 118.9 . . ?
C63 C69 H69 118.9 . . ?
Ru1 C69 H69 131.3 . . ?
C72 C71 C63 114.5(5) . . ?
C72 C71 C73 112.0(5) . . ?
C63 C71 C73 108.5(5) . . ?
C72 C71 H71 107.2 . . ?
C63 C71 H71 107.2 . . ?
C73 C71 H71 107.2 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C66 C74 H74A 109.5 . . ?
C66 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C66 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C28 N1 C24 118.3(3) . . ?
C28 N1 Ru1 124.9(3) . . ?
C24 N1 Ru1 116.4(2) . . ?
C14 N2 C12 118.1(3) . . ?
C14 N2 Ru1 117.3(2) . . ?
C12 N2 Ru1 124.5(3) . . ?
C29 O1 H1 109.5 . . ?
C29A O1B H1B 109.5 . . ?
C31 O2 H32 111.3 . . ?
F4 P4 F2 92.0(12) . . ?
F3A P4 F6A 92.1(6) . . ?
F3A P4 F4A 178.4(7) . . ?
F6A P4 F4A 89.3(6) . . ?
F3A P4 F1A 90.0(7) . . ?
F6A P4 F1A 93.2(8) . . ?
F4A P4 F1A 89.3(8) . . ?
F4 P4 F6 172.0(14) . . ?
F2 P4 F6 82.9(12) . . ?
F4 P4 F1 90.1(11) . . ?
F2 P4 F1 177.9(12) . . ?
F6 P4 F1 95.0(12) . . ?
F3A P4 F5A 90.5(7) . . ?
F6A P4 F5A 175.9(7) . . ?
F4A P4 F5A 88.1(7) . . ?
F1A P4 F5A 89.9(8) . . ?
F3A P4 F2A 91.2(6) . . ?
F6A P4 F2A 90.9(6) . . ?
F4A P4 F2A 89.5(7) . . ?
F1A P4 F2A 175.7(8) . . ?
F5A P4 F2A 85.9(8) . . ?
F4 P4 F5 91.5(14) . . ?
F2 P4 F5 88.6(15) . . ?
F6 P4 F5 94.5(12) . . ?
F1 P4 F5 91.3(14) . . ?
F4 P4 F3 91.2(14) . . ?
F2 P4 F3 90.8(16) . . ?
F6 P4 F3 82.8(12) . . ?
F1 P4 F3 89.2(14) . . ?
F5 P4 F3 177.2(12) . . ?
N2 Ru1 N1 76.71(12) . . ?
N2 Ru1 C64 94.41(15) . . ?
N1 Ru1 C64 121.50(16) . . ?
N2 Ru1 C67 160.93(16) . . ?
N1 Ru1 C67 121.87(15) . . ?
C64 Ru1 C67 79.70(18) . . ?
N2 Ru1 C69 154.64(16) . . ?
N1 Ru1 C69 97.35(14) . . ?
C64 Ru1 C69 67.36(16) . . ?
C67 Ru1 C69 37.01(18) . . ?
N2 Ru1 C63 117.07(15) . . ?
N1 Ru1 C63 95.52(14) . . ?
C64 Ru1 C63 37.95(16) . . ?
C67 Ru1 C63 68.58(18) . . ?
C69 Ru1 C63 38.16(17) . . ?
N2 Ru1 C65 97.57(15) . . ?
N1 Ru1 C65 158.42(18) . . ?
C64 Ru1 C65 37.39(19) . . ?
C67 Ru1 C65 66.76(18) . . ?
C69 Ru1 C65 78.83(16) . . ?
C63 Ru1 C65 68.24(17) . . ?
N2 Ru1 C66 123.49(16) . . ?
N1 Ru1 C66 158.58(17) . . ?
C64 Ru1 C66 68.03(18) . . ?
C67 Ru1 C66 37.51(18) . . ?
C69 Ru1 C66 67.48(17) . . ?
C63 Ru1 C66 81.80(17) . . ?
C65 Ru1 C66 37.29(19) . . ?
N2 Ru1 Cl1 85.80(10) . . ?
N1 Ru1 Cl1 83.86(9) . . ?
C64 Ru1 Cl1 154.05(13) . . ?
C67 Ru1 Cl1 91.69(13) . . ?
C69 Ru1 Cl1 118.43(13) . . ?
C63 Ru1 Cl1 156.45(12) . . ?
C65 Ru1 Cl1 116.80(14) . . ?
C66 Ru1 Cl1 90.23(13) . . ?
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
C11 C16 1.371(6) . ?
C11 C12 1.372(6) . ?
C11 H11 0.9300 . ?
C12 N2 1.348(5) . ?
C12 H12 0.9300 . ?
C14 N2 1.342(5) . ?
C14 C15 1.378(5) . ?
C14 C24 1.468(5) . ?
C15 C16 1.387(5) . ?
C15 H15 0.9300 . ?
C16 C31 1.501(6) . ?
C24 N1 1.356(5) . ?
C24 C25 1.369(5) . ?
C25 C26 1.395(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.383(6) . ?
C26 C29A 1.496(6) . ?
C26 C29 1.496(6) . ?
C27 C28 1.374(6) . ?
C27 H27 0.9300 . ?
C28 N1 1.346(5) . ?
C28 H28 0.9300 . ?
C29 O1 1.331(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29A O1B 1.226(12) . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C31 O2 1.397(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C63 C64 1.424(6) . ?
C63 C69 1.436(6) . ?
C63 C71 1.489(7) . ?
C63 Ru1 2.200(4) . ?
C64 C65 1.407(7) . ?
C64 Ru1 2.179(4) . ?
C64 H64 0.9300 . ?
C65 C66 1.421(7) . ?
C65 Ru1 2.211(4) . ?
C65 H65 0.9300 . ?
C66 C67 1.423(7) . ?
C66 C74 1.518(7) . ?
C66 Ru1 2.234(4) . ?
C67 C69 1.391(7) . ?
C67 Ru1 2.191(4) . ?
C67 H67 0.9300 . ?
C69 Ru1 2.191(4) . ?
C69 H69 0.9300 . ?
C71 C72 1.484(8) . ?
C71 C73 1.537(8) . ?
C71 H71 0.9800 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
Cl1 Ru1 2.3935(11) . ?
F2 P4 1.477(17) . ?
F6 P4 1.548(14) . ?
F3 P4 1.61(2) . ?
F1 P4 1.552(18) . ?
F4 P4 1.465(15) . ?
F5 P4 1.60(2) . ?
N1 Ru1 2.103(3) . ?
N2 Ru1 2.084(3) . ?
O1 H1 0.8200 . ?
O1B H1B 0.8200 . ?
O2 H32 0.8199 . ?
P4 F3A 1.527(10) . ?
P4 F6A 1.532(8) . ?
P4 F4A 1.532(9) . ?
P4 F1A 1.546(9) . ?
P4 F5A 1.572(10) . ?
P4 F2A 1.585(9) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 C11 C12 N2 0.3(7) . . . . ?
N2 C14 C15 C16 0.3(6) . . . . ?
C24 C14 C15 C16 -177.9(3) . . . . ?
C12 C11 C16 C15 -1.6(6) . . . . ?
C12 C11 C16 C31 179.3(4) . . . . ?
C14 C15 C16 C11 1.3(6) . . . . ?
C14 C15 C16 C31 -179.5(4) . . . . ?
N2 C14 C24 N1 3.5(5) . . . . ?
C15 C14 C24 N1 -178.2(4) . . . . ?
N2 C14 C24 C25 -174.0(4) . . . . ?
C15 C14 C24 C25 4.3(6) . . . . ?
N1 C24 C25 C26 -0.6(6) . . . . ?
C14 C24 C25 C26 176.8(4) . . . . ?
C24 C25 C26 C27 0.0(6) . . . . ?
C24 C25 C26 C29A -179.4(4) . . . . ?
C24 C25 C26 C29 -179.4(4) . . . . ?
C25 C26 C27 C28 -0.1(6) . . . . ?
C29A C26 C27 C28 179.3(4) . . . . ?
C29 C26 C27 C28 179.3(4) . . . . ?
C26 C27 C28 N1 0.8(7) . . . . ?
C27 C26 C29 O1 -8.0(7) . . . . ?
C25 C26 C29 O1 171.4(5) . . . . ?
C27 C26 C29A O1B -170.3(10) . . . . ?
C25 C26 C29A O1B 9.1(11) . . . . ?
C11 C16 C31 O2 -2.1(6) . . . . ?
C15 C16 C31 O2 178.8(4) . . . . ?
C69 C63 C64 C65 0.6(6) . . . . ?
C71 C63 C64 C65 -179.7(4) . . . . ?
Ru1 C63 C64 C65 -54.8(4) . . . . ?
C69 C63 C64 Ru1 55.4(3) . . . . ?
C71 C63 C64 Ru1 -124.9(4) . . . . ?
C63 C64 C65 C66 1.7(6) . . . . ?
Ru1 C64 C65 C66 -52.9(4) . . . . ?
C63 C64 C65 Ru1 54.5(4) . . . . ?
C64 C65 C66 C67 -1.7(6) . . . . ?
Ru1 C65 C66 C67 -53.7(3) . . . . ?
C64 C65 C66 C74 175.0(4) . . . . ?
Ru1 C65 C66 C74 123.1(4) . . . . ?
C64 C65 C66 Ru1 51.9(4) . . . . ?
C65 C66 C67 C69 -0.5(6) . . . . ?
C74 C66 C67 C69 -177.1(4) . . . . ?
Ru1 C66 C67 C69 -54.5(4) . . . . ?
C65 C66 C67 Ru1 54.1(3) . . . . ?
C74 C66 C67 Ru1 -122.6(4) . . . . ?
C66 C67 C69 C63 2.8(6) . . . . ?
Ru1 C67 C69 C63 -52.4(4) . . . . ?
C66 C67 C69 Ru1 55.2(4) . . . . ?
C64 C63 C69 C67 -2.8(6) . . . . ?
C71 C63 C69 C67 177.5(4) . . . . ?
Ru1 C63 C69 C67 52.4(4) . . . . ?
C64 C63 C69 Ru1 -55.2(3) . . . . ?
C71 C63 C69 Ru1 125.1(4) . . . . ?
C64 C63 C71 C72 20.5(7) . . . . ?
C69 C63 C71 C72 -159.8(5) . . . . ?
Ru1 C63 C71 C72 -70.7(6) . . . . ?
C64 C63 C71 C73 -105.4(5) . . . . ?
C69 C63 C71 C73 74.3(6) . . . . ?
Ru1 C63 C71 C73 163.4(4) . . . . ?
C27 C28 N1 C24 -1.4(6) . . . . ?
C27 C28 N1 Ru1 -173.6(3) . . . . ?
C25 C24 N1 C28 1.2(6) . . . . ?
C14 C24 N1 C28 -176.4(4) . . . . ?
C25 C24 N1 Ru1 174.1(3) . . . . ?
C14 C24 N1 Ru1 -3.5(4) . . . . ?
C15 C14 N2 C12 -1.6(6) . . . . ?
C24 C14 N2 C12 176.7(4) . . . . ?
C15 C14 N2 Ru1 179.7(3) . . . . ?
C24 C14 N2 Ru1 -2.0(4) . . . . ?
C11 C12 N2 C14 1.4(7) . . . . ?
C11 C12 N2 Ru1 179.9(3) . . . . ?
