#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:39:53 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293103 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/55/7715565.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_7715565
loop_
_publ_author_name
'Franco Machado, João'
'Sá, Marco'
'Pires, Inês'
'da Silva, Miguel Tarita'
'Marques, Fernanda'
'Coelho, Jaime A. S.'
'Mendes, Filipa'
'Piedade, M Fátima M'
'Machuqueiro, Miguel'
'Jiménez, María Angeles'
'Garcia, Maria Helena'
'Correia, João D G'
'Morais, Tânia S'
_publ_section_title
;
 Dual FGFR-targeting and pH-activatable ruthenium-peptide conjugates for
 targeted therapy of breast cancer.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7682
_journal_page_last               7693
_journal_paper_doi               10.1039/d4dt00497c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C43 H37 Cl O P2 Ru'
_chemical_formula_weight         768.18
_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-2018/3
_audit_update_record
;
2024-02-14 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                85.0610(10)
_cell_angle_beta                 75.2640(10)
_cell_angle_gamma                63.1770(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5179(3)
_cell_length_b                   11.2268(4)
_cell_length_c                   19.1391(7)
_cell_measurement_reflns_used    9814
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.20
_cell_volume                     1949.41(12)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48830
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_min         2.034
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7102
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.678
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8897
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+2.3002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1344
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7928
_reflns_number_total             8897
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00497c3.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7715565--7715567.cif.'
_cod_database_code               7715565
_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_min   0.892
_shelx_estimated_absorpt_t_max   0.944
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 0.20236(2) 0.24826(2) 0.81714(2) 0.02442(9) Uani 1 1 d . . . . .
P1 P 0.35401(7) 0.35173(7) 0.80846(4) 0.02583(15) Uani 1 1 d . . . . .
P2 P 0.34695(9) 0.08463(7) 0.72687(4) 0.03312(17) Uani 1 1 d . . . . .
Cl1 Cl 0.07288(9) 0.39477(8) 0.73031(4) 0.04144(18) Uani 1 1 d . . . . .
O1 O -0.1631(3) 0.5386(3) 0.93899(16) 0.0533(6) Uani 1 1 d . . . . .
C20 C 0.4955(3) 0.2597(3) 0.85858(16) 0.0307(6) Uani 1 1 d . . . . .
C3 C 0.2195(3) 0.1628(3) 0.92410(16) 0.0358(6) Uani 1 1 d . . . . .
H3 H 0.307407 0.126128 0.938400 0.043 Uiso 1 1 calc R U . . .
C14 C 0.4546(4) 0.3947(3) 0.72438(17) 0.0355(6) Uani 1 1 d . . . . .
C33 C 0.5397(4) -0.0731(3) 0.8135(2) 0.0448(8) Uani 1 1 d . . . . .
H33 H 0.478099 -0.007423 0.849398 0.054 Uiso 1 1 calc R U . . .
C1 C -0.0056(3) 0.3134(3) 0.90525(16) 0.0326(6) Uani 1 1 d . . . . .
C32 C 0.5082(4) -0.0602(3) 0.7461(2) 0.0439(8) Uani 1 1 d . . . . .
C9 C 0.1092(3) 0.5927(3) 0.86006(17) 0.0355(6) Uani 1 1 d . . . . .
H9 H 0.056826 0.555396 0.845375 0.043 Uiso 1 1 calc R U . . .
C2 C 0.1094(3) 0.2984(3) 0.93597(15) 0.0330(6) Uani 1 1 d . . . . .
H2 H 0.112850 0.365293 0.959805 0.040 Uiso 1 1 calc R U . . .
C5 C 0.0317(4) 0.1858(3) 0.87391(18) 0.0375(6) Uani 1 1 d . . . . .
H5 H -0.024221 0.166918 0.850042 0.045 Uiso 1 1 calc R U . . .
C8 C 0.2581(3) 0.5195(3) 0.85233(16) 0.0324(6) Uani 1 1 d . . . . .
C4 C 0.1705(4) 0.0943(3) 0.88658(18) 0.0405(7) Uani 1 1 d . . . . .
H4 H 0.220837 0.004348 0.872535 0.049 Uiso 1 1 calc R U . . .
C25 C 0.6336(4) 0.1607(3) 0.8245(2) 0.0407(7) Uani 1 1 d . . . . .
H25 H 0.657516 0.146479 0.774674 0.049 Uiso 1 1 calc R U . . .
C21 C 0.4612(4) 0.2767(4) 0.93339(18) 0.0456(8) Uani 1 1 d . . . . .
H21 H 0.370301 0.342088 0.957319 0.055 Uiso 1 1 calc R U . . .
C26 C 0.4306(4) 0.1224(3) 0.63641(17) 0.0428(7) Uani 1 1 d . . . . .
C38 C 0.2346(4) 0.0071(4) 0.71000(18) 0.0454(8) Uani 1 1 d . . . . .
C10 C 0.0363(4) 0.7222(3) 0.8897(2) 0.0462(8) Uani 1 1 d . . . . .
H10 H -0.064255 0.770884 0.894261 0.055 Uiso 1 1 calc R U . . .
C15 C 0.3876(4) 0.4372(4) 0.66712(19) 0.0477(8) Uani 1 1 d . . . . .
H15 H 0.300904 0.432022 0.669159 0.057 Uiso 1 1 calc R U . . .
C24 C 0.7354(4) 0.0834(4) 0.8637(2) 0.0518(9) Uani 1 1 d . . . . .
H24 H 0.827500 0.019552 0.839917 0.062 Uiso 1 1 calc R U . . .
C6 C -0.1426(3) 0.4378(3) 0.90869(19) 0.0403(7) Uani 1 1 d . . . . .
C11 C 0.1105(5) 0.7784(3) 0.9122(2) 0.0520(9) Uani 1 1 d . . . . .
H11 H 0.061011 0.864551 0.932534 0.062 Uiso 1 1 calc R U . . .
C43 C 0.1055(5) 0.0864(5) 0.6908(3) 0.0628(11) Uani 1 1 d . . . . .
H43 H 0.078586 0.176903 0.684383 0.075 Uiso 1 1 calc R U . . .
C27 C 0.3571(6) 0.1628(5) 0.5821(2) 0.0630(11) Uani 1 1 d . . . . .
H27 H 0.261996 0.172202 0.590142 0.076 Uiso 1 1 calc R U . . .
C34 C 0.6618(5) -0.1827(4) 0.8283(3) 0.0603(11) Uani 1 1 d . . . . .
H34 H 0.679994 -0.190884 0.873941 0.072 Uiso 1 1 calc R U . . .
C19 C 0.5844(5) 0.4027(5) 0.7197(2) 0.0623(11) Uani 1 1 d . . . . .
H19 H 0.630063 0.375252 0.757832 0.075 Uiso 1 1 calc R U . . .
C31 C 0.5710(5) 0.1120(5) 0.6220(2) 0.0604(10) Uani 1 1 d . . . . .
H31 H 0.621717 0.085978 0.658337 0.072 Uiso 1 1 calc R U . . .
C23 C 0.7011(5) 0.1005(5) 0.9371(3) 0.0621(12) Uani 1 1 d . . . . .
H23 H 0.769537 0.048878 0.963463 0.075 Uiso 1 1 calc R U . . .
C22 C 0.5621(5) 0.1964(5) 0.9722(2) 0.0601(11) Uani 1 1 d . . . . .
H22 H 0.537098 0.206399 1.022289 0.072 Uiso 1 1 calc R U . . .
C39 C 0.2739(6) -0.1286(4) 0.7199(2) 0.0643(12) Uani 1 1 d . . . . .
H39 H 0.361430 -0.184105 0.732590 0.077 Uiso 1 1 calc R U . . .
C16 C 0.4510(6) 0.4877(5) 0.6064(2) 0.0636(11) Uani 1 1 d . . . . .
H16 H 0.406003 0.516050 0.568031 0.076 Uiso 1 1 calc R U . . .
C7 C -0.2535(5) 0.4348(5) 0.8736(3) 0.0661(12) Uani 1 1 d . . . . .
H7A H -0.217546 0.347286 0.852900 0.099 Uiso 1 1 calc R U . . .
H7B H -0.344178 0.456244 0.909192 0.099 Uiso 1 1 calc R U . . .
H7C H -0.269822 0.499090 0.836313 0.099 Uiso 1 1 calc R U . . .
C17 C 0.5768(6) 0.4958(5) 0.6026(3) 0.0720(13) Uani 1 1 d . . . . .
H17 H 0.616710 0.531340 0.562264 0.086 Uiso 1 1 calc R U . . .
C12 C 0.2570(6) 0.7076(4) 0.9047(3) 0.0732(15) Uani 1 1 d . . . . .
H12 H 0.307836 0.746039 0.919780 0.088 Uiso 1 1 calc R U . . .
C13 C 0.3332(5) 0.5782(4) 0.8747(3) 0.0667(13) Uani 1 1 d . . . . .
H13 H 0.434087 0.531286 0.869692 0.080 Uiso 1 1 calc R U . . .
C37 C 0.6047(6) -0.1592(4) 0.6936(3) 0.0733(14) Uani 1 1 d . . . . .
H37 H 0.586962 -0.152692 0.647845 0.088 Uiso 1 1 calc R U . . .
C35 C 0.7562(5) -0.2795(4) 0.7745(3) 0.0721(14) Uani 1 1 d . . . . .
H35 H 0.838870 -0.352061 0.783777 0.087 Uiso 1 1 calc R U . . .
C30 C 0.6369(7) 0.1394(6) 0.5553(3) 0.0815(15) Uani 1 1 d . . . . .
H30 H 0.730953 0.132706 0.547164 0.098 Uiso 1 1 calc R U . . .
C36 C 0.7276(6) -0.2681(4) 0.7083(3) 0.0847(17) Uani 1 1 d . . . . .
H36 H 0.790480 -0.333521 0.672423 0.102 Uiso 1 1 calc R U . . .
C18 C 0.6462(7) 0.4515(6) 0.6585(3) 0.0805(16) Uani 1 1 d . . . . .
H18 H 0.734582 0.454283 0.655083 0.097 Uiso 1 1 calc R U . . .
C42 C 0.0129(7) 0.0333(7) 0.6806(3) 0.0879(18) Uani 1 1 d . . . . .
H42 H -0.074395 0.087481 0.667284 0.106 Uiso 1 1 calc R U . . .
C29 C 0.5663(8) 0.1762(6) 0.5009(3) 0.0886(19) Uani 1 1 d . . . . .
H29 H 0.612580 0.191758 0.455305 0.106 Uiso 1 1 calc R U . . .
C28 C 0.4282(8) 0.1898(6) 0.5141(3) 0.0896(18) Uani 1 1 d . . . . .
H28 H 0.378626 0.217679 0.477350 0.108 Uiso 1 1 calc R U . . .
C40 C 0.1805(9) -0.1803(6) 0.7107(3) 0.0863(18) Uani 1 1 d . . . . .
H40 H 0.205913 -0.270267 0.718526 0.104 Uiso 1 1 calc R U . . .
C41 C 0.0559(9) -0.1037(8) 0.6910(3) 0.100(2) Uani 1 1 d . . . . .
H41 H -0.002950 -0.141210 0.684026 0.119 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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_
_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
C4 Ru1 C3 37.79(12) . . ?
C4 Ru1 C5 37.78(13) . . ?
C3 Ru1 C5 63.22(12) . . ?
C4 Ru1 C2 62.59(12) . . ?
C3 Ru1 C2 37.53(11) . . ?
C5 Ru1 C2 62.56(11) . . ?
C4 Ru1 C1 62.66(12) . . ?
C3 Ru1 C1 62.41(11) . . ?
C5 Ru1 C1 37.77(11) . . ?
C2 Ru1 C1 36.68(11) . . ?
C4 Ru1 P2 88.08(9) . . ?
C3 Ru1 P2 110.42(9) . . ?
C5 Ru1 P2 103.18(9) . . ?
C2 Ru1 P2 147.60(8) . . ?
C1 Ru1 P2 140.73(8) . . ?
C4 Ru1 P1 133.06(10) . . ?
C3 Ru1 P1 98.09(9) . . ?
C5 Ru1 P1 154.80(9) . . ?
C2 Ru1 P1 92.27(8) . . ?
C1 Ru1 P1 119.82(8) . . ?
P2 Ru1 P1 99.16(3) . . ?
C4 Ru1 Cl1 133.34(10) . . ?
C3 Ru1 Cl1 154.64(9) . . ?
C5 Ru1 Cl1 98.27(9) . . ?
C2 Ru1 Cl1 119.78(8) . . ?
C1 Ru1 Cl1 92.28(8) . . ?
P2 Ru1 Cl1 89.90(3) . . ?
P1 Ru1 Cl1 93.24(3) . . ?
C20 P1 C8 102.87(13) . . ?
C20 P1 C14 103.76(14) . . ?
C8 P1 C14 97.04(14) . . ?
C20 P1 Ru1 110.37(9) . . ?
C8 P1 Ru1 113.43(10) . . ?
C14 P1 Ru1 126.43(11) . . ?
C26 P2 C32 99.62(17) . . ?
C26 P2 C38 104.54(16) . . ?
C32 P2 C38 102.53(18) . . ?
C26 P2 Ru1 122.13(11) . . ?
C32 P2 Ru1 117.84(12) . . ?
C38 P2 Ru1 107.89(12) . . ?
C21 C20 C25 118.3(3) . . ?
C21 C20 P1 120.0(2) . . ?
C25 C20 P1 121.3(2) . . ?
C4 C3 C2 107.7(3) . . ?
C4 C3 Ru1 70.48(17) . . ?
C2 C3 Ru1 72.95(16) . . ?
C4 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
Ru1 C3 H3 122.1 . . ?
C19 C14 C15 118.9(3) . . ?
C19 C14 P1 122.4(3) . . ?
C15 C14 P1 118.1(3) . . ?
C32 C33 C34 121.2(4) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C2 C1 C5 108.2(3) . . ?
C2 C1 C6 124.9(3) . . ?
C5 C1 C6 126.9(3) . . ?
C2 C1 Ru1 71.50(17) . . ?
C5 C1 Ru1 69.87(17) . . ?
C6 C1 Ru1 126.7(2) . . ?
C37 C32 C33 117.6(4) . . ?
C37 C32 P2 121.3(3) . . ?
C33 C32 P2 121.1(3) . . ?
C8 C9 C10 120.5(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C1 C2 C3 108.3(3) . . ?
C1 C2 Ru1 71.82(17) . . ?
C3 C2 Ru1 69.52(17) . . ?
C1 C2 H2 125.9 . . ?
C3 C2 H2 125.9 . . ?
Ru1 C2 H2 124.4 . . ?
C4 C5 C1 106.9(3) . . ?
C4 C5 Ru1 69.87(17) . . ?
C1 C5 Ru1 72.36(16) . . ?
C4 C5 H5 126.6 . . ?
C1 C5 H5 126.6 . . ?
Ru1 C5 H5 122.9 . . ?
C9 C8 C13 118.3(3) . . ?
C9 C8 P1 119.7(2) . . ?
C13 C8 P1 121.9(3) . . ?
C3 C4 C5 108.9(3) . . ?
C3 C4 Ru1 71.73(17) . . ?
C5 C4 Ru1 72.35(18) . . ?
C3 C4 H4 125.5 . . ?
C5 C4 H4 125.5 . . ?
Ru1 C4 H4 122.1 . . ?
C24 C25 C20 121.1(3) . . ?
C24 C25 H25 119.5 . . ?
C20 C25 H25 119.5 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C27 C26 C31 118.3(4) . . ?
C27 C26 P2 122.1(3) . . ?
C31 C26 P2 119.6(3) . . ?
C43 C38 C39 119.0(4) . . ?
C43 C38 P2 119.1(3) . . ?
C39 C38 P2 121.8(3) . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C14 C15 C16 119.6(4) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C23 C24 C25 120.4(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
O1 C6 C1 120.5(3) . . ?
O1 C6 C7 122.0(3) . . ?
C1 C6 C7 117.5(3) . . ?
C10 C11 C12 119.3(3) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C38 C43 C42 121.3(5) . . ?
C38 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C26 C27 C28 119.0(5) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C35 C34 C33 119.7(5) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C18 C19 C14 120.3(4) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C30 C31 C26 121.3(5) . . ?
C30 C31 H31 119.4 . . ?
C26 C31 H31 119.4 . . ?
C24 C23 C22 119.2(3) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C21 C22 C23 120.9(4) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C40 C39 C38 119.5(5) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C17 C16 C15 120.9(4) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C16 C17 C18 120.1(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C11 C12 C13 121.3(4) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C8 C13 C12 119.8(4) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C32 C37 C36 121.0(5) . . ?
C32 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C36 C35 C34 119.8(4) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C29 C30 C31 120.7(6) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C35 C36 C37 120.6(4) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C19 C18 C17 120.1(5) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C43 C42 C41 118.2(6) . . ?
C43 C42 H42 120.9 . . ?
C41 C42 H42 120.9 . . ?
C28 C29 C30 119.1(5) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C29 C28 C27 121.6(5) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C41 C40 C39 121.6(5) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C40 C41 C42 120.5(5) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
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 C4 2.183(3) . ?
Ru1 C3 2.199(3) . ?
Ru1 C5 2.215(3) . ?
Ru1 C2 2.245(3) . ?
Ru1 C1 2.249(3) . ?
Ru1 P2 2.3154(8) . ?
Ru1 P1 2.3292(7) . ?
Ru1 Cl1 2.4457(7) . ?
P1 C20 1.836(3) . ?
P1 C8 1.843(3) . ?
P1 C14 1.844(3) . ?
P2 C26 1.840(3) . ?
P2 C32 1.839(3) . ?
P2 C38 1.852(4) . ?
O1 C6 1.222(4) . ?
C20 C21 1.392(4) . ?
C20 C25 1.399(4) . ?
C3 C4 1.419(5) . ?
C3 C2 1.430(4) . ?
C3 H3 0.9300 . ?
C14 C19 1.389(5) . ?
C14 C15 1.387(5) . ?
C33 C32 1.392(5) . ?
C33 C34 1.393(5) . ?
C33 H33 0.9300 . ?
C1 C2 1.414(4) . ?
C1 C5 1.445(4) . ?
C1 C6 1.477(4) . ?
C32 C37 1.390(5) . ?
C9 C8 1.375(4) . ?
C9 C10 1.393(4) . ?
C9 H9 0.9300 . ?
C2 H2 0.9300 . ?
C5 C4 1.424(5) . ?
C5 H5 0.9300 . ?
C8 C13 1.390(5) . ?
C4 H4 0.9300 . ?
C25 C24 1.386(5) . ?
C25 H25 0.9300 . ?
C21 C22 1.383(5) . ?
C21 H21 0.9300 . ?
C26 C27 1.377(6) . ?
C26 C31 1.384(6) . ?
C38 C43 1.370(6) . ?
C38 C39 1.397(5) . ?
C10 C11 1.362(5) . ?
C10 H10 0.9300 . ?
C15 C16 1.397(5) . ?
C15 H15 0.9300 . ?
C24 C23 1.367(7) . ?
C24 H24 0.9300 . ?
C6 C7 1.499(5) . ?
C11 C12 1.351(6) . ?
C11 H11 0.9300 . ?
C43 C42 1.408(6) . ?
C43 H43 0.9300 . ?
C27 C28 1.410(7) . ?
C27 H27 0.9300 . ?
C34 C35 1.388(7) . ?
C34 H34 0.9300 . ?
C19 C18 1.384(6) . ?
C19 H19 0.9300 . ?
C31 C30 1.371(6) . ?
C31 H31 0.9300 . ?
C23 C22 1.397(7) . ?
C23 H23 0.9300 . ?
C22 H22 0.9300 . ?
C39 C40 1.397(8) . ?
C39 H39 0.9300 . ?
C16 C17 1.350(7) . ?
C16 H16 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C17 C18 1.379(8) . ?
C17 H17 0.9300 . ?
C12 C13 1.393(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C37 C36 1.395(7) . ?
C37 H37 0.9300 . ?
C35 C36 1.358(8) . ?
C35 H35 0.9300 . ?
C30 C29 1.360(9) . ?
C30 H30 0.9300 . ?
C36 H36 0.9300 . ?
C18 H18 0.9300 . ?
C42 C41 1.405(10) . ?
C42 H42 0.9300 . ?
C29 C28 1.347(9) . ?
C29 H29 0.9300 . ?
C28 H28 0.9300 . ?
C40 C41 1.334(10) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
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
C8 P1 C20 C21 41.7(3) . . . . ?
C14 P1 C20 C21 142.3(3) . . . . ?
Ru1 P1 C20 C21 -79.7(3) . . . . ?
C8 P1 C20 C25 -145.8(3) . . . . ?
C14 P1 C20 C25 -45.1(3) . . . . ?
Ru1 P1 C20 C25 92.9(3) . . . . ?
C20 P1 C14 C19 -23.5(4) . . . . ?
C8 P1 C14 C19 81.6(4) . . . . ?
Ru1 P1 C14 C19 -152.3(3) . . . . ?
C20 P1 C14 C15 165.0(3) . . . . ?
C8 P1 C14 C15 -89.8(3) . . . . ?
Ru1 P1 C14 C15 36.3(3) . . . . ?
C34 C33 C32 C37 -1.3(6) . . . . ?
C34 C33 C32 P2 -179.9(3) . . . . ?
C26 P2 C32 C37 -42.2(4) . . . . ?
C38 P2 C32 C37 65.1(4) . . . . ?
Ru1 P2 C32 C37 -176.6(3) . . . . ?
C26 P2 C32 C33 136.4(3) . . . . ?
C38 P2 C32 C33 -116.3(3) . . . . ?
Ru1 P2 C32 C33 2.0(4) . . . . ?
C5 C1 C2 C3 0.3(3) . . . . ?
C6 C1 C2 C3 177.5(3) . . . . ?
Ru1 C1 C2 C3 -60.2(2) . . . . ?
C5 C1 C2 Ru1 60.5(2) . . . . ?
C6 C1 C2 Ru1 -122.3(3) . . . . ?
C4 C3 C2 C1 -0.6(3) . . . . ?
Ru1 C3 C2 C1 61.7(2) . . . . ?
C4 C3 C2 Ru1 -62.3(2) . . . . ?
C2 C1 C5 C4 0.2(3) . . . . ?
C6 C1 C5 C4 -176.9(3) . . . . ?
Ru1 C1 C5 C4 61.7(2) . . . . ?
C2 C1 C5 Ru1 -61.6(2) . . . . ?
C6 C1 C5 Ru1 121.3(3) . . . . ?
C10 C9 C8 C13 -0.1(5) . . . . ?
C10 C9 C8 P1 -176.7(3) . . . . ?
C20 P1 C8 C9 -144.9(3) . . . . ?
C14 P1 C8 C9 109.2(3) . . . . ?
Ru1 P1 C8 C9 -25.7(3) . . . . ?
C20 P1 C8 C13 38.6(4) . . . . ?
C14 P1 C8 C13 -67.3(4) . . . . ?
Ru1 P1 C8 C13 157.8(3) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
Ru1 C3 C4 C5 -63.2(2) . . . . ?
C2 C3 C4 Ru1 63.9(2) . . . . ?
C1 C5 C4 C3 -0.6(3) . . . . ?
Ru1 C5 C4 C3 62.8(2) . . . . ?
C1 C5 C4 Ru1 -63.4(2) . . . . ?
C21 C20 C25 C24 -1.6(5) . . . . ?
P1 C20 C25 C24 -174.2(3) . . . . ?
C25 C20 C21 C22 -0.3(5) . . . . ?
P1 C20 C21 C22 172.5(3) . . . . ?
C32 P2 C26 C27 141.5(3) . . . . ?
C38 P2 C26 C27 35.7(4) . . . . ?
Ru1 P2 C26 C27 -86.8(3) . . . . ?
C32 P2 C26 C31 -39.4(3) . . . . ?
C38 P2 C26 C31 -145.2(3) . . . . ?
Ru1 P2 C26 C31 92.3(3) . . . . ?
C26 P2 C38 C43 -74.0(3) . . . . ?
C32 P2 C38 C43 -177.5(3) . . . . ?
Ru1 P2 C38 C43 57.4(3) . . . . ?
C26 P2 C38 C39 109.4(3) . . . . ?
C32 P2 C38 C39 5.9(4) . . . . ?
Ru1 P2 C38 C39 -119.2(3) . . . . ?
C8 C9 C10 C11 -0.6(6) . . . . ?
C19 C14 C15 C16 -0.4(6) . . . . ?
P1 C14 C15 C16 171.4(3) . . . . ?
C20 C25 C24 C23 1.6(6) . . . . ?
C2 C1 C6 O1 0.9(5) . . . . ?
C5 C1 C6 O1 177.5(3) . . . . ?
Ru1 C1 C6 O1 -91.2(4) . . . . ?
C2 C1 C6 C7 -179.4(3) . . . . ?
C5 C1 C6 C7 -2.7(5) . . . . ?
Ru1 C1 C6 C7 88.5(4) . . . . ?
C9 C10 C11 C12 0.8(7) . . . . ?
C39 C38 C43 C42 -0.4(7) . . . . ?
P2 C38 C43 C42 -177.1(4) . . . . ?
C31 C26 C27 C28 1.0(7) . . . . ?
P2 C26 C27 C28 -179.9(4) . . . . ?
C32 C33 C34 C35 1.6(6) . . . . ?
C15 C14 C19 C18 -0.5(7) . . . . ?
P1 C14 C19 C18 -171.9(4) . . . . ?
C27 C26 C31 C30 -0.8(7) . . . . ?
P2 C26 C31 C30 -180.0(4) . . . . ?
C25 C24 C23 C22 0.3(6) . . . . ?
C20 C21 C22 C23 2.1(6) . . . . ?
C24 C23 C22 C21 -2.1(7) . . . . ?
C43 C38 C39 C40 -0.5(6) . . . . ?
P2 C38 C39 C40 176.1(4) . . . . ?
C14 C15 C16 C17 0.0(7) . . . . ?
C15 C16 C17 C18 1.3(8) . . . . ?
C10 C11 C12 C13 -0.3(8) . . . . ?
C9 C8 C13 C12 0.6(7) . . . . ?
P1 C8 C13 C12 177.1(4) . . . . ?
C11 C12 C13 C8 -0.4(9) . . . . ?
C33 C32 C37 C36 0.7(7) . . . . ?
P2 C32 C37 C36 179.3(4) . . . . ?
C33 C34 C35 C36 -1.2(7) . . . . ?
C26 C31 C30 C29 -0.8(8) . . . . ?
C34 C35 C36 C37 0.6(9) . . . . ?
C32 C37 C36 C35 -0.3(9) . . . . ?
C14 C19 C18 C17 1.8(9) . . . . ?
C16 C17 C18 C19 -2.2(9) . . . . ?
C38 C43 C42 C41 0.3(8) . . . . ?
C31 C30 C29 C28 2.2(9) . . . . ?
C30 C29 C28 C27 -2.0(10) . . . . ?
C26 C27 C28 C29 0.4(9) . . . . ?
C38 C39 C40 C41 1.6(8) . . . . ?
C39 C40 C41 C42 -1.6(9) . . . . ?
C43 C42 C41 C40 0.7(9) . . . . ?
