#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:44:41 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267197 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/73/7707365.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_7707365
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            'C26 H26 Cl5 F6 N2 O4 P Ru'
_chemical_formula_weight         853.78
_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_method           SHELXL-2014/7
_audit_update_record
;
2021-02-07 deposited with the CCDC.	2021-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.538(2)
_cell_angle_beta                 112.411(2)
_cell_angle_gamma                111.767(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2314(3)
_cell_length_b                   13.0071(4)
_cell_length_c                   13.1196(3)
_cell_measurement_reflns_used    5321
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.422
_cell_measurement_theta_min      3.714
_cell_volume                     1619.95(9)
_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 0.998
_diffrn_measured_fraction_theta_max 0.988
_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  0.0996
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            42683
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.592
_diffrn_reflns_theta_min         3.702
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.826
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.812
_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    1.750
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.947
_refine_diff_density_min         -1.133
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         5914
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0595
_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)+(0.0962P)²+2.7803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.1713
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5291
_reflns_number_total             5914
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00466b2.cif
_cod_data_source_block           RUDCA
_cod_depositor_comments
'Adding full bibliography for 7707364--7707367.cif.'
_cod_original_cell_volume        1619.95(8)
_cod_database_code               7707365
_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
C1 C 0.6205(6) 0.4724(5) 0.8231(5) 0.0610(13) Uani 1 1 d . . . . .
H1 H 0.6123 0.4939 0.8870 0.073 Uiso 1 1 calc R U . . .
C2 C 0.5833(6) 0.3603(5) 0.7902(5) 0.0633(13) Uani 1 1 d . . . . .
H2 H 0.5499 0.3078 0.8311 0.076 Uiso 1 1 calc R U . . .
C3 C 0.5954(6) 0.3255(4) 0.6964(5) 0.0587(12) Uani 1 1 d . . . . .
C4 C 0.6423(6) 0.4077(4) 0.6373(5) 0.0576(12) Uani 1 1 d . . . . .
H4 H 0.6502 0.3873 0.5728 0.069 Uiso 1 1 calc R U . . .
C5 C 0.6771(5) 0.5183(4) 0.6728(4) 0.0511(11) Uani 1 1 d . . . . .
C6 C 0.7259(5) 0.6103(4) 0.6141(4) 0.0492(10) Uani 1 1 d . . . . .
C7 C 0.7377(5) 0.5929(4) 0.5148(4) 0.0540(11) Uani 1 1 d . . . . .
H7 H 0.7156 0.5206 0.4825 0.065 Uiso 1 1 calc R U . . .
C8 C 0.7823(5) 0.6829(5) 0.4636(4) 0.0562(12) Uani 1 1 d . . . . .
C9 C 0.8155(7) 0.7888(5) 0.5159(5) 0.0712(16) Uani 1 1 d . . . . .
H9 H 0.8478 0.8516 0.4849 0.085 Uiso 1 1 calc R U . . .
C10 C 0.8005(7) 0.8007(5) 0.6140(5) 0.0713(16) Uani 1 1 d . . . . .
H10 H 0.8209 0.8722 0.6471 0.086 Uiso 1 1 calc R U . . .
C11 C 0.5567(7) 0.2038(5) 0.6567(7) 0.0781(17) Uani 1 1 d . . . . .
H11A H 0.5569 0.1619 0.7175 0.094 Uiso 1 1 calc R U . . .
H11B H 0.4631 0.1713 0.5962 0.094 Uiso 1 1 calc R U . . .
C12 C 0.7350(8) 0.1490(6) 0.4878(6) 0.0825(18) Uani 1 1 d . . . . .
H12 H 0.6955 0.1103 0.4105 0.099 Uiso 1 1 calc R U . . .
C13 C 0.7907(7) 0.6692(5) 0.3533(5) 0.0680(14) Uani 1 1 d . . . . .
H13A H 0.7061 0.6677 0.2931 0.082 Uiso 1 1 calc R U . . .
H13B H 0.8710 0.7318 0.3524 0.082 Uiso 1 1 calc R U . . .
C14 C 0.7805(7) 0.4064(6) 0.2328(6) 0.0780(17) Uani 1 1 d . . . . .
H14 H 0.7457 0.3618 0.2831 0.094 Uiso 1 1 calc R U . . .
C15 C 0.6453(14) 0.9514(9) 0.8303(8) 0.148(5) Uani 1 1 d . . . . .
H15A H 0.6537 0.9699 0.7620 0.222 Uiso 1 1 calc R U . . .
H15B H 0.6800 1.0193 0.8818 0.222 Uiso 1 1 calc R U . . .
H15C H 0.5481 0.9080 0.8146 0.222 Uiso 1 1 calc R U . . .
C16 C 0.7290(9) 0.8847(6) 0.8806(6) 0.086(2) Uani 1 1 d . . . . .
C17 C 0.8558(9) 0.9037(5) 0.8729(6) 0.085(2) Uani 1 1 d . . . . .
H17 H 0.8905 0.9606 0.8364 0.102 Uiso 1 1 calc R U . . .
C18 C 0.9324(7) 0.8382(6) 0.9197(6) 0.0815(19) Uani 1 1 d . . . . .
H18 H 1.0155 0.8516 0.9119 0.098 Uiso 1 1 calc R U . . .
C19 C 0.8850(6) 0.7523(5) 0.9783(5) 0.0696(15) Uani 1 1 d . . . . .
C20 C 0.7553(7) 0.7352(6) 0.9843(4) 0.0722(16) Uani 1 1 d . . . . .
H20 H 0.7198 0.6798 1.0219 0.087 Uiso 1 1 calc R U . . .
C21 C 0.6821(7) 0.7978(6) 0.9364(5) 0.0780(18) Uani 1 1 d . . . . .
H21 H 0.5967 0.7821 0.9409 0.094 Uiso 1 1 calc R U . . .
C22 C 0.9544(9) 0.6764(8) 1.0342(7) 0.102(3) Uani 1 1 d . . . . .
H22 H 0.8821 0.6013 1.0246 0.122 Uiso 1 1 calc R U . . .
C23 C 1.0505(15) 0.6682(15) 0.9875(10) 0.185(7) Uani 1 1 d . . . . .
H23A H 1.0052 0.6561 0.9073 0.278 Uiso 1 1 calc R U . . .
H23B H 1.0752 0.6064 1.0107 0.278 Uiso 1 1 calc R U . . .
H23C H 1.1341 0.7367 1.0140 0.278 Uiso 1 1 calc R U . . .
C24 C 1.0378(12) 0.7276(10) 1.1599(7) 0.132(4) Uani 1 1 d . . . . .
H24A H 1.1148 0.7975 1.1697 0.199 Uiso 1 1 calc R U . . .
H24B H 1.0736 0.6764 1.1997 0.199 Uiso 1 1 calc R U . . .
H24C H 0.9768 0.7407 1.1886 0.199 Uiso 1 1 calc R U . . .
C25 C 0.7524(7) 0.5128(6) 0.2340(5) 0.0712(16) Uani 1 1 d . . . . .
C26 C 0.6151(7) 0.1437(5) 0.5160(6) 0.0762(17) Uani 1 1 d . . . . .
N1 N 0.6684(4) 0.5523(3) 0.7674(3) 0.0512(9) Uani 1 1 d . . . . .
N2 N 0.7575(5) 0.7133(3) 0.6641(3) 0.0527(9) Uani 1 1 d . . . . .
O1 O 0.6609(5) 0.1980(4) 0.6173(4) 0.0781(12) Uani 1 1 d . . . . .
O2 O 0.8052(4) 0.5649(4) 0.3377(3) 0.0674(10) Uani 1 1 d . . . . .
O3 O 0.6887(6) 0.5417(5) 0.1513(4) 0.1029(17) Uani 1 1 d . . . . .
O4 O 0.4950(6) 0.0943(5) 0.4521(5) 0.1143(19) Uani 1 1 d . . . . .
F1 F 0.336(2) 0.0319(15) 0.8954(11) 0.240(12) Uani 0.497(14) 1 d D U P A 1
F2 F 0.2993(14) 0.1523(9) 0.7898(14) 0.171(9) Uani 0.497(14) 1 d D U P A 1
F3 F 0.1277(16) 0.0201(13) 0.6570(10) 0.149(6) Uani 0.497(14) 1 d D U P A 1
F4 F 0.3348(16) 0.0150(16) 0.7302(15) 0.198(12) Uani 0.497(14) 1 d D U P A 1
F5 F 0.164(2) -0.1018(10) 0.7611(13) 0.189(9) Uani 0.497(14) 1 d D U P A 1
F6 F 0.1288(18) 0.0341(13) 0.8228(16) 0.190(11) Uani 0.497(14) 1 d D U P A 1
P1 P 0.2404(2) 0.02841(16) 0.78022(15) 0.0806(5) Uani 1 1 d . . . . .
Cl1 Cl 0.48141(15) 0.67485(13) 0.67442(12) 0.0717(4) Uani 1 1 d . . . . .
Cl2 Cl 0.8381(2) 0.08482(16) 0.5754(2) 0.1009(6) Uani 1 1 d . . . . .
Cl3 Cl 0.84430(19) 0.29098(16) 0.49662(19) 0.0955(6) Uani 1 1 d . . . . .
Cl4 Cl 0.9628(2) 0.4443(2) 0.2850(2) 0.1150(7) Uani 1 1 d . . . . .
Cl5 Cl 0.6923(2) 0.3247(2) 0.09958(19) 0.1166(8) Uani 1 1 d . . . . .
Ru1 Ru 0.71887(4) 0.72430(3) 0.80607(3) 0.05177(17) Uani 1 1 d . . . . .
F4A F 0.258(2) 0.0882(14) 0.6808(10) 0.162(7) Uani 0.503(14) 1 d D U P A 2
F2A F 0.3640(17) 0.1418(11) 0.8595(12) 0.188(10) Uani 0.503(14) 1 d D U P A 2
F3A F 0.1361(18) 0.0776(17) 0.7791(15) 0.191(8) Uani 0.503(14) 1 d D U P A 2
F6A F 0.2368(16) -0.0170(11) 0.8857(11) 0.137(6) Uani 0.503(14) 1 d D U P A 2
F1A F 0.3522(18) -0.0118(15) 0.7837(14) 0.179(8) Uani 0.503(14) 1 d D U P A 2
F5A F 0.1279(16) -0.0737(15) 0.7056(14) 0.228(13) Uani 0.503(14) 1 d D U P A 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'
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'
F F 0.0727 0.0534 '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'
Cl Cl 0.3639 0.7018 '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
N1 C1 C2 123.1(5) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 120.0(5) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 117.1(5) . . ?
C2 C3 C11 122.3(5) . . ?
C4 C3 C11 120.6(5) . . ?
C5 C4 C3 120.8(5) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
N1 C5 C4 121.6(5) . . ?
N1 C5 C6 114.2(4) . . ?
C4 C5 C6 124.1(5) . . ?
N2 C6 C7 122.0(5) . . ?
N2 C6 C5 114.8(4) . . ?
C7 C6 C5 123.1(4) . . ?
C8 C7 C6 120.0(5) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 117.6(5) . . ?
C7 C8 C13 122.6(5) . . ?
C9 C8 C13 119.7(5) . . ?
C10 C9 C8 119.7(5) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
N2 C10 C9 122.7(5) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
O1 C11 C3 108.3(5) . . ?
O1 C11 H11A 110.0 . . ?
C3 C11 H11A 110.0 . . ?
O1 C11 H11B 110.0 . . ?
C3 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
C26 C12 Cl2 113.0(5) . . ?
C26 C12 Cl3 109.8(5) . . ?
Cl2 C12 Cl3 108.9(4) . . ?
C26 C12 H12 108.3 . . ?
Cl2 C12 H12 108.3 . . ?
Cl3 C12 H12 108.3 . . ?
O2 C13 C8 108.6(4) . . ?
O2 C13 H13A 110.0 . . ?
C8 C13 H13A 110.0 . . ?
O2 C13 H13B 110.0 . . ?
C8 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
C25 C14 Cl5 111.7(5) . . ?
C25 C14 Cl4 109.3(5) . . ?
Cl5 C14 Cl4 111.6(4) . . ?
C25 C14 H14 108.1 . . ?
Cl5 C14 H14 108.1 . . ?
Cl4 C14 H14 108.1 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 116.7(6) . . ?
C17 C16 C15 122.1(9) . . ?
C21 C16 C15 121.1(10) . . ?
C17 C16 Ru1 70.2(4) . . ?
C21 C16 Ru1 69.7(3) . . ?
C15 C16 Ru1 129.7(5) . . ?
C16 C17 C18 121.2(7) . . ?
C16 C17 Ru1 73.2(4) . . ?
C18 C17 Ru1 70.5(4) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
Ru1 C17 H17 129.5 . . ?
C17 C18 C19 121.3(6) . . ?
C17 C18 Ru1 72.0(4) . . ?
C19 C18 Ru1 73.2(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
Ru1 C18 H18 127.6 . . ?
C18 C19 C20 115.9(6) . . ?
C18 C19 C22 128.0(7) . . ?
C20 C19 C22 116.1(7) . . ?
C18 C19 Ru1 69.4(4) . . ?
C20 C19 Ru1 70.4(3) . . ?
C22 C19 Ru1 129.9(5) . . ?
C21 C20 C19 121.6(6) . . ?
C21 C20 Ru1 71.4(3) . . ?
C19 C20 Ru1 72.3(3) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
Ru1 C20 H20 129.7 . . ?
C20 C21 C16 123.2(7) . . ?
C20 C21 Ru1 72.6(3) . . ?
C16 C21 Ru1 73.5(4) . . ?
C20 C21 H21 118.4 . . ?
C16 C21 H21 118.4 . . ?
Ru1 C21 H21 127.8 . . ?
C23 C22 C19 111.3(9) . . ?
C23 C22 C24 109.5(9) . . ?
C19 C22 C24 107.3(7) . . ?
C23 C22 H22 109.6 . . ?
C19 C22 H22 109.6 . . ?
C24 C22 H22 109.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C25 O2 126.1(7) . . ?
O3 C25 C14 124.0(6) . . ?
O2 C25 C14 110.0(5) . . ?
O4 C26 O1 126.3(8) . . ?
O4 C26 C12 122.2(7) . . ?
O1 C26 C12 111.5(6) . . ?
C1 N1 C5 117.4(4) . . ?
C1 N1 Ru1 126.1(4) . . ?
C5 N1 Ru1 116.4(3) . . ?
C6 N2 C10 117.9(4) . . ?
C6 N2 Ru1 117.4(3) . . ?
C10 N2 Ru1 124.4(4) . . ?
C26 O1 C11 118.3(5) . . ?
C25 O2 C13 116.9(5) . . ?
F1 P1 F2 93.5(7) . . ?
F1 P1 F4 94.0(8) . . ?
F2 P1 F4 93.3(8) . . ?
F5A P1 F1A 92.0(8) . . ?
F5A P1 F6A 94.0(7) . . ?
F1A P1 F6A 91.7(7) . . ?
F5A P1 F3A 91.9(7) . . ?
F1A P1 F3A 175.8(9) . . ?
F6A P1 F3A 89.7(6) . . ?
F1 P1 F5 91.6(7) . . ?
F2 P1 F5 174.2(7) . . ?
F4 P1 F5 89.0(7) . . ?
F5A P1 F4A 92.7(7) . . ?
F1A P1 F4A 88.3(6) . . ?
F6A P1 F4A 173.3(8) . . ?
F3A P1 F4A 89.9(6) . . ?
F1 P1 F6 90.2(7) . . ?
F2 P1 F6 90.0(7) . . ?
F4 P1 F6 174.5(8) . . ?
F5 P1 F6 87.3(7) . . ?
F5A P1 F2A 178.6(8) . . ?
F1A P1 F2A 88.0(7) . . ?
F6A P1 F2A 87.4(6) . . ?
F3A P1 F2A 88.1(7) . . ?
F4A P1 F2A 85.9(6) . . ?
F1 P1 F3 176.1(9) . . ?
F2 P1 F3 88.6(6) . . ?
F4 P1 F3 89.2(6) . . ?
F5 P1 F3 86.1(6) . . ?
F6 P1 F3 86.4(7) . . ?
N2 Ru1 N1 76.89(16) . . ?
N2 Ru1 C18 97.3(2) . . ?
N1 Ru1 C18 120.2(2) . . ?
N2 Ru1 C21 158.0(3) . . ?
N1 Ru1 C21 124.1(2) . . ?
C18 Ru1 C21 78.1(2) . . ?
N2 Ru1 C17 97.6(2) . . ?
N1 Ru1 C17 157.0(3) . . ?
C18 Ru1 C17 37.6(3) . . ?
C21 Ru1 C17 65.6(3) . . ?
N2 Ru1 C20 158.9(2) . . ?
N1 Ru1 C20 99.1(2) . . ?
C18 Ru1 C20 66.5(3) . . ?
C21 Ru1 C20 36.0(3) . . ?
C17 Ru1 C20 77.9(2) . . ?
N2 Ru1 C19 121.8(2) . . ?
N1 Ru1 C19 96.06(19) . . ?
C18 Ru1 C19 37.4(3) . . ?
C21 Ru1 C19 66.6(2) . . ?
C17 Ru1 C19 67.6(3) . . ?
C20 Ru1 C19 37.4(2) . . ?
N2 Ru1 C16 121.6(3) . . ?
N1 Ru1 C16 160.4(3) . . ?
C18 Ru1 C16 67.1(3) . . ?
C21 Ru1 C16 36.8(3) . . ?
C17 Ru1 C16 36.6(3) . . ?
C20 Ru1 C16 66.1(3) . . ?
C19 Ru1 C16 79.9(2) . . ?
N2 Ru1 Cl1 84.31(13) . . ?
N1 Ru1 Cl1 83.68(12) . . ?
C18 Ru1 Cl1 155.9(2) . . ?
C21 Ru1 Cl1 91.40(18) . . ?
C17 Ru1 Cl1 118.3(2) . . ?
C20 Ru1 Cl1 116.11(18) . . ?
C19 Ru1 Cl1 153.26(19) . . ?
C16 Ru1 Cl1 91.4(2) . . ?
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
C1 N1 1.343(7) . ?
C1 C2 1.373(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.378(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(8) . ?
C3 C11 1.506(8) . ?
C4 C5 1.369(7) . ?
C4 H4 0.9300 . ?
C5 N1 1.363(6) . ?
C5 C6 1.476(7) . ?
C6 N2 1.342(6) . ?
C6 C7 1.384(7) . ?
C7 C8 1.382(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.383(8) . ?
C8 C13 1.499(8) . ?
C9 C10 1.375(8) . ?
C9 H9 0.9300 . ?
C10 N2 1.343(7) . ?
C10 H10 0.9300 . ?
C11 O1 1.473(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C26 1.506(10) . ?
C12 Cl2 1.755(8) . ?
C12 Cl3 1.771(7) . ?
C12 H12 0.9800 . ?
C13 O2 1.447(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C25 1.530(10) . ?
C14 Cl5 1.741(7) . ?
C14 Cl4 1.755(7) . ?
C14 H14 0.9800 . ?
C15 C16 1.489(10) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.396(12) . ?
C16 C21 1.399(11) . ?
C16 Ru1 2.241(6) . ?
C17 C18 1.412(11) . ?
C17 Ru1 2.203(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.418(10) . ?
C18 Ru1 2.183(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.423(9) . ?
C19 C22 1.505(10) . ?
C19 Ru1 2.233(5) . ?
C20 C21 1.359(10) . ?
C20 Ru1 2.208(5) . ?
C20 H20 0.9300 . ?
C21 Ru1 2.193(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.462(14) . ?
C22 C24 1.543(11) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 O3 1.202(8) . ?
C25 O2 1.316(7) . ?
C26 O4 1.191(8) . ?
C26 O1 1.311(8) . ?
N1 Ru1 2.098(4) . ?
N2 Ru1 2.083(4) . ?
F1 P1 1.470(13) . ?
F2 P1 1.481(11) . ?
F3 P1 1.600(11) . ?
F4 P1 1.501(14) . ?
F5 P1 1.555(12) . ?
F6 P1 1.579(13) . ?
P1 F5A 1.451(12) . ?
P1 F1A 1.516(14) . ?
P1 F6A 1.518(11) . ?
P1 F3A 1.524(13) . ?
P1 F4A 1.563(10) . ?
P1 F2A 1.592(11) . ?
Cl1 Ru1 2.3884(14) . ?
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
N1 C1 C2 C3 0.6(9) . . . . ?
C1 C2 C3 C4 -1.7(8) . . . . ?
C1 C2 C3 C11 179.7(6) . . . . ?
C2 C3 C4 C5 1.1(8) . . . . ?
C11 C3 C4 C5 179.7(5) . . . . ?
C3 C4 C5 N1 0.6(8) . . . . ?
C3 C4 C5 C6 -179.2(5) . . . . ?
N1 C5 C6 N2 1.6(6) . . . . ?
C4 C5 C6 N2 -178.6(5) . . . . ?
N1 C5 C6 C7 -178.0(5) . . . . ?
C4 C5 C6 C7 1.8(8) . . . . ?
N2 C6 C7 C8 -0.4(8) . . . . ?
C5 C6 C7 C8 179.1(5) . . . . ?
C6 C7 C8 C9 0.8(8) . . . . ?
C6 C7 C8 C13 -177.0(5) . . . . ?
C7 C8 C9 C10 -1.3(9) . . . . ?
C13 C8 C9 C10 176.5(6) . . . . ?
C8 C9 C10 N2 1.6(11) . . . . ?
C2 C3 C11 O1 -140.8(6) . . . . ?
C4 C3 C11 O1 40.7(8) . . . . ?
C7 C8 C13 O2 -24.0(7) . . . . ?
C9 C8 C13 O2 158.2(5) . . . . ?
C21 C16 C17 C18 -0.1(9) . . . . ?
C15 C16 C17 C18 -178.9(6) . . . . ?
Ru1 C16 C17 C18 -53.7(5) . . . . ?
C21 C16 C17 Ru1 53.6(5) . . . . ?
C15 C16 C17 Ru1 -125.2(6) . . . . ?
C16 C17 C18 C19 -1.4(9) . . . . ?
Ru1 C17 C18 C19 -56.4(5) . . . . ?
C16 C17 C18 Ru1 55.0(5) . . . . ?
C17 C18 C19 C20 1.4(8) . . . . ?
Ru1 C18 C19 C20 -54.4(4) . . . . ?
C17 C18 C19 C22 -179.1(6) . . . . ?
Ru1 C18 C19 C22 125.1(6) . . . . ?
C17 C18 C19 Ru1 55.8(5) . . . . ?
C18 C19 C20 C21 0.1(8) . . . . ?
C22 C19 C20 C21 -179.5(6) . . . . ?
Ru1 C19 C20 C21 -53.8(5) . . . . ?
C18 C19 C20 Ru1 53.9(4) . . . . ?
C22 C19 C20 Ru1 -125.7(5) . . . . ?
C19 C20 C21 C16 -1.6(9) . . . . ?
Ru1 C20 C21 C16 -55.9(5) . . . . ?
C19 C20 C21 Ru1 54.2(5) . . . . ?
C17 C16 C21 C20 1.7(9) . . . . ?
C15 C16 C21 C20 -179.5(6) . . . . ?
Ru1 C16 C21 C20 55.5(5) . . . . ?
C17 C16 C21 Ru1 -53.9(5) . . . . ?
C15 C16 C21 Ru1 125.0(6) . . . . ?
C18 C19 C22 C23 -22.2(12) . . . . ?
C20 C19 C22 C23 157.3(9) . . . . ?
Ru1 C19 C22 C23 71.8(11) . . . . ?
C18 C19 C22 C24 97.6(9) . . . . ?
C20 C19 C22 C24 -82.9(9) . . . . ?
Ru1 C19 C22 C24 -168.4(7) . . . . ?
Cl5 C14 C25 O3 -6.9(9) . . . . ?
Cl4 C14 C25 O3 117.0(7) . . . . ?
Cl5 C14 C25 O2 171.9(4) . . . . ?
Cl4 C14 C25 O2 -64.2(6) . . . . ?
Cl2 C12 C26 O4 -116.7(7) . . . . ?
Cl3 C12 C26 O4 121.5(7) . . . . ?
Cl2 C12 C26 O1 62.4(6) . . . . ?
Cl3 C12 C26 O1 -59.4(7) . . . . ?
C2 C1 N1 C5 1.2(8) . . . . ?
C2 C1 N1 Ru1 176.9(4) . . . . ?
C4 C5 N1 C1 -1.8(7) . . . . ?
C6 C5 N1 C1 178.0(5) . . . . ?
C4 C5 N1 Ru1 -177.9(4) . . . . ?
C6 C5 N1 Ru1 1.9(5) . . . . ?
C7 C6 N2 C10 0.6(8) . . . . ?
C5 C6 N2 C10 -178.9(5) . . . . ?
C7 C6 N2 Ru1 175.2(4) . . . . ?
C5 C6 N2 Ru1 -4.4(5) . . . . ?
C9 C10 N2 C6 -1.2(9) . . . . ?
C9 C10 N2 Ru1 -175.4(5) . . . . ?
O4 C26 O1 C11 -2.7(10) . . . . ?
C12 C26 O1 C11 178.2(5) . . . . ?
C3 C11 O1 C26 -126.3(6) . . . . ?
O3 C25 O2 C13 -2.9(10) . . . . ?
C14 C25 O2 C13 178.4(5) . . . . ?
C8 C13 O2 C25 150.0(5) . . . . ?
