#------------------------------------------------------------------------------
#$Date: 2020-07-06 05:55:15 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253863 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/44/7704424.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_7704424
loop_
_publ_author_name
'Lovison, Denise'
'Allegri, Lorenzo'
'Baldan, Federica'
'Ballico, Maurizio'
'Damante, Giuseppe'
'Jandl, Christian'
'Baratta, Walter'
_publ_section_title
;
 Cationic carboxylate and thioacetate ruthenium(ii) complexes: synthesis
 and cytotoxic activity against anaplastic thyroid cancer cells.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8375
_journal_page_last               8388
_journal_paper_doi               10.1039/d0dt01390k
_journal_volume                  49
_journal_year                    2020
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C43 H39 N2 O3 P2 Ru, C2 H3 O2, O'
_chemical_formula_sum            'C45 H42 N2 O6 P2 Ru'
_chemical_formula_weight         869.82
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-05-02 deposited with the CCDC.	2020-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                105.674(7)
_cell_angle_beta                 103.463(7)
_cell_angle_gamma                102.418(7)
_cell_formula_units_Z            2
_cell_length_a                   11.628(3)
_cell_length_b                   11.773(3)
_cell_length_c                   17.460(4)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.8203
_cell_measurement_theta_min      2.2339
_cell_volume                     2137.2(9)
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL (Sheldrick, 2017), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            77583
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.054
_platon_squeeze_details
;
The unit cell contains 8 disordered molecules of water which were
treated as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         7805
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0399
_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)+(0.0380P)²+3.7383P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                6393
_reflns_number_total             7805
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            d0dt01390k2.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
'Adding full bibliography for 7704424--7704425.cif.'
_cod_database_code               7704424
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru Uani 0.48991(2) 0.40798(2) 0.71877(2) 1.000 0.0186(1) d . . .
P1 P Uani 0.33458(8) 0.24151(8) 0.61249(5) 1.000 0.0201(2) d . . .
P2 P Uani 0.64915(8) 0.32349(8) 0.69913(5) 1.000 0.0199(2) d . . .
O1 O Uani 0.3513(2) 0.4841(2) 0.75358(14) 1.000 0.0227(7) d D . .
O2 O Uani 0.4008(2) 0.6518(2) 0.71777(15) 1.000 0.0284(8) d D . .
O3 O Uani 0.5162(2) 0.5395(2) 0.59493(15) 1.000 0.0243(8) d . . .
N1 N Uani 0.4955(2) 0.3420(2) 0.82319(17) 1.000 0.0199(8) d . . .
N2 N Uani 0.6110(3) 0.5644(2) 0.82078(17) 1.000 0.0210(8) d . . .
C1 C Uani 0.4385(3) 0.2328(3) 0.8257(2) 1.000 0.0259(11) d . . .
C2 C Uani 0.4565(3) 0.2023(4) 0.8987(2) 1.000 0.0294(12) d . . .
C3 C Uani 0.5342(4) 0.2867(4) 0.9720(2) 1.000 0.0331(12) d . . .
C4 C Uani 0.5950(3) 0.4049(3) 0.9736(2) 1.000 0.0274(11) d . . .
O4 O Uani 0.9370(6) 0.0373(7) 0.0791(6) 0.513(5) 0.087(3) d DUP A 1
O5 O Uani 0.7633(7) 0.0898(9) 0.0519(5) 0.513(5) 0.080(2) d DUP A 1
C5 C Uani 0.5741(3) 0.4282(3) 0.8980(2) 1.000 0.0224(10) d . . .
C6 C Uani 0.6763(4) 0.5012(4) 1.0484(2) 1.000 0.0341(13) d . . .
C7 C Uani 0.7321(3) 0.6127(4) 1.0475(2) 1.000 0.0336(11) d . . .
C8 C Uani 0.7121(3) 0.6392(3) 0.9705(2) 1.000 0.0274(11) d . . .
C9 C Uani 0.6342(3) 0.5469(3) 0.8965(2) 1.000 0.0221(10) d . . .
C10 C Uani 0.7661(3) 0.7557(3) 0.9662(2) 1.000 0.0323(11) d . . .
C11 C Uani 0.7382(3) 0.7737(3) 0.8910(2) 1.000 0.0321(11) d . . .
C12 C Uani 0.6604(3) 0.6770(3) 0.8196(2) 1.000 0.0274(11) d . . .
C13 C Uani 0.2031(3) 0.1640(3) 0.6401(2) 1.000 0.0249(11) d . . .
C14 C Uani 0.1637(3) 0.2281(3) 0.7039(2) 1.000 0.0262(11) d . . .
C15 C Uani 0.0590(3) 0.1714(3) 0.7200(2) 1.000 0.0277(11) d . . .
C16 C Uani -0.0091(3) 0.0493(4) 0.6723(3) 1.000 0.0339(11) d . . .
C17 C Uani 0.0303(4) -0.0154(4) 0.6098(3) 1.000 0.0384(14) d . . .
C18 C Uani 0.1348(4) 0.0407(3) 0.5935(2) 1.000 0.0325(11) d . . .
C19 C Uani 0.2542(3) 0.2909(3) 0.5299(2) 1.000 0.0234(10) d . . .
C20 C Uani 0.1798(3) 0.3653(3) 0.5488(3) 1.000 0.0300(11) d . . .
C21 C Uani 0.1164(4) 0.4045(4) 0.4886(3) 1.000 0.0390(14) d . . .
C22 C Uani 0.1249(4) 0.3691(4) 0.4086(3) 1.000 0.0396(14) d . . .
C23 C Uani 0.1989(3) 0.2966(4) 0.3894(3) 1.000 0.0361(12) d . . .
C24 C Uani 0.2647(3) 0.2574(3) 0.4493(2) 1.000 0.0273(11) d . . .
C25 C Uani 0.3769(3) 0.1127(3) 0.5532(2) 1.000 0.0240(10) d . . .
C26 C Uani 0.4228(3) 0.0310(3) 0.6009(2) 1.000 0.0274(11) d . . .
C27 C Uani 0.5629(3) 0.0560(3) 0.6295(2) 1.000 0.0279(11) d . . .
C28 C Uani 0.6368(3) 0.1688(3) 0.7074(2) 1.000 0.0272(11) d . . .
C29 C Uani 0.7001(3) 0.3089(3) 0.6058(2) 1.000 0.0210(10) d . . .
C30 C Uani 0.8110(3) 0.2797(3) 0.6087(2) 1.000 0.0246(10) d . . .
C31 C Uani 0.8531(3) 0.2626(3) 0.5398(2) 1.000 0.0273(11) d . . .
C32 C Uani 0.7866(3) 0.2750(3) 0.4674(2) 1.000 0.0274(11) d . . .
C33 C Uani 0.6772(3) 0.3048(3) 0.4637(2) 1.000 0.0250(11) d . . .
C34 C Uani 0.6333(3) 0.3207(3) 0.5322(2) 1.000 0.0226(10) d . . .
C35 C Uani 0.7951(3) 0.4175(3) 0.7798(2) 1.000 0.0249(10) d . . .
C36 C Uani 0.8565(4) 0.3779(4) 0.8417(2) 1.000 0.0321(11) d . . .
C37 C Uani 0.9700(4) 0.4533(4) 0.8980(2) 1.000 0.0410(14) d . . .
C38 C Uani 1.0213(4) 0.5689(4) 0.8959(3) 1.000 0.0428(14) d . . .
C39 C Uani 0.9604(4) 0.6102(4) 0.8356(2) 1.000 0.0377(12) d . . .
C40 C Uani 0.8494(3) 0.5342(3) 0.7771(2) 1.000 0.0292(11) d . . .
C41 C Uani 0.3348(3) 0.5832(3) 0.7439(2) 1.000 0.0236(10) d D . .
C42 C Uani 0.2256(4) 0.6158(4) 0.7670(3) 1.000 0.0372(12) d D . .
C43 C Uani 0.5030(3) 0.4872(3) 0.6409(2) 1.000 0.0184(9) d . . .
O4A O Uani 0.6409(5) 0.0784(5) 0.0913(4) 0.487(5) 0.0482(19) d DUP A 2
O5A O Uani 0.8186(7) 0.1193(8) 0.0623(6) 0.487(5) 0.069(2) d DUP A 2
C44 C Uani 0.8462(7) 0.0654(9) 0.0991(5) 0.513(5) 0.0666(19) d DUP A 1
C45 C Uani 0.8456(14) 0.070(2) 0.1865(7) 0.513(5) 0.071(3) d DUP A 1
O6 O Uani 0.5287(6) 0.0724(6) 0.0617(4) 0.513(5) 0.052(2) d UP A 1
C44A C Uani 0.7556(6) 0.0892(9) 0.1069(6) 0.487(5) 0.0559(19) d DUP A 2
C45A C Uani 0.8160(13) 0.072(3) 0.1882(9) 0.487(5) 0.070(3) d DUP A 2
O6A O Uani 1.0090(7) 0.0066(8) 0.0662(6) 0.487(5) 0.092(3) d UP A 2
H1 H Uiso 0.38267 0.17231 0.77518 1.000 0.0310 c RU . .
H2 H Uiso 0.41420 0.12247 0.89681 1.000 0.0360 c RU . .
H3 H Uiso 0.54763 0.26644 1.02179 1.000 0.0390 c RU . .
H6 H Uiso 0.69103 0.48577 1.09998 1.000 0.0410 c RU . .
H7 H Uiso 0.78545 0.67495 1.09812 1.000 0.0400 c RU . .
H10 H Uiso 0.82110 0.82060 1.01503 1.000 0.0380 c RU . .
H11 H Uiso 0.77199 0.85229 0.88733 1.000 0.0390 c RU . .
H12 H Uiso 0.64165 0.69166 0.76787 1.000 0.0330 c RU . .
H14 H Uiso 0.20923 0.31143 0.73661 1.000 0.0310 c RU . .
H15 H Uiso 0.03348 0.21595 0.76378 1.000 0.0330 c RU . .
H16 H Uiso -0.08191 0.01087 0.68254 1.000 0.0410 c RU . .
H17 H Uiso -0.01483 -0.09913 0.57788 1.000 0.0460 c RU . .
H18 H Uiso 0.16047 -0.00482 0.55017 1.000 0.0390 c RU . .
H20 H Uiso 0.17245 0.38944 0.60347 1.000 0.0360 c RU . .
H21 H Uiso 0.06665 0.45632 0.50241 1.000 0.0470 c RU . .
H22 H Uiso 0.07971 0.39485 0.36714 1.000 0.0470 c RU . .
H23 H Uiso 0.20528 0.27275 0.33442 1.000 0.0430 c RU . .
H24 H Uiso 0.31654 0.20800 0.43554 1.000 0.0330 c RU . .
H25A H Uiso 0.30385 0.05980 0.50468 1.000 0.0290 c RU . .
H25B H Uiso 0.44252 0.14636 0.53100 1.000 0.0290 c RU . .
H26A H Uiso 0.39383 0.04247 0.65073 1.000 0.0330 c RU . .
H26B H Uiso 0.38429 -0.05649 0.56463 1.000 0.0330 c RU . .
H27A H Uiso 0.59399 0.06576 0.58281 1.000 0.0330 c RU . .
H27B H Uiso 0.58046 -0.01780 0.64035 1.000 0.0330 c RU . .
H28A H Uiso 0.72184 0.16293 0.72599 1.000 0.0330 c RU . .
H28B H Uiso 0.59949 0.16299 0.75221 1.000 0.0330 c RU . .
H30 H Uiso 0.85771 0.27141 0.65825 1.000 0.0290 c RU . .
H31 H Uiso 0.92835 0.24221 0.54229 1.000 0.0330 c RU . .
H32 H Uiso 0.81608 0.26318 0.42026 1.000 0.0330 c RU . .
H33 H Uiso 0.63197 0.31435 0.41417 1.000 0.0300 c RU . .
H34 H Uiso 0.55734 0.33971 0.52894 1.000 0.0270 c RU . .
H36 H Uiso 0.82067 0.29964 0.84507 1.000 0.0380 c RU . .
H37 H Uiso 1.01317 0.42496 0.93870 1.000 0.0490 c RU . .
H38 H Uiso 1.09835 0.62037 0.93573 1.000 0.0520 c RU . .
H39 H Uiso 0.99490 0.69039 0.83447 1.000 0.0450 c RU . .
H40 H Uiso 0.80933 0.56135 0.73460 1.000 0.0350 c RU . .
H42A H Uiso 0.18215 0.64623 0.72531 1.000 0.0560 c RU . .
H42B H Uiso 0.25505 0.68015 0.82219 1.000 0.0560 c RU . .
H42C H Uiso 0.16889 0.54221 0.76842 1.000 0.0560 c RU . .
H45A H Uiso 0.78314 0.10873 0.20096 0.513(5) 0.1070 c RUP A 1
H45B H Uiso 0.92736 0.11904 0.22642 0.513(5) 0.1070 c RUP A 1
H45C H Uiso 0.82575 -0.01376 0.18874 0.513(5) 0.1070 c RUP A 1
H45D H Uiso 0.89122 0.14142 0.22008 0.487(5) 0.1050 c RUP A 2
H45E H Uiso 0.83752 -0.00532 0.17593 0.487(5) 0.1050 c RUP A 2
H45F H Uiso 0.75827 0.06969 0.22102 0.487(5) 0.1050 c RUP 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 0.0033 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'
N N 0.0061 0.0033 ' 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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 P2 94.08(3) . . . yes
P1 Ru1 O1 89.70(7) . . . yes
P1 Ru1 N1 100.03(7) . . . yes
P1 Ru1 N2 172.36(10) . . . yes
P1 Ru1 C43 88.84(11) . . . yes
P2 Ru1 O1 172.17(7) . . . yes
P2 Ru1 N1 87.40(7) . . . yes
P2 Ru1 N2 93.17(10) . . . yes
P2 Ru1 C43 92.63(12) . . . yes
O1 Ru1 N1 85.19(9) . . . yes
O1 Ru1 N2 82.81(11) . . . yes
O1 Ru1 C43 94.30(13) . . . yes
N1 Ru1 N2 77.89(10) . . . yes
N1 Ru1 C43 171.11(13) . . . yes
N2 Ru1 C43 93.23(13) . . . yes
Ru1 P1 C13 117.57(11) . . . yes
Ru1 P1 C19 111.52(12) . . . yes
Ru1 P1 C25 119.29(12) . . . yes
C13 P1 C19 100.76(16) . . . yes
C13 P1 C25 102.94(17) . . . yes
C19 P1 C25 102.17(16) . . . yes
Ru1 P2 C28 117.53(12) . . . yes
Ru1 P2 C29 122.73(12) . . . yes
Ru1 P2 C35 110.51(12) . . . yes
C28 P2 C29 101.07(16) . . . yes
C28 P2 C35 102.32(16) . . . yes
C29 P2 C35 99.55(16) . . . yes
Ru1 O1 C41 123.8(2) . . . yes
Ru1 N1 C1 130.5(2) . . . yes
Ru1 N1 C5 112.9(2) . . . yes
C1 N1 C5 116.6(3) . . . yes
Ru1 N2 C9 114.6(2) . . . yes
Ru1 N2 C12 127.6(2) . . . yes
C9 N2 C12 117.7(3) . . . yes
N1 C1 C2 123.5(3) . . . yes
C1 C2 C3 119.8(4) . . . no
C2 C3 C4 119.2(4) . . . no
C3 C4 C5 117.8(3) . . . no
C3 C4 C6 123.3(3) . . . no
C5 C4 C6 118.9(3) . . . no
N1 C5 C4 123.0(3) . . . yes
N1 C5 C9 117.2(3) . . . yes
C4 C5 C9 119.8(3) . . . no
C4 C6 C7 121.6(3) . . . no
C6 C7 C8 120.6(3) . . . no
C7 C8 C9 119.1(3) . . . no
C7 C8 C10 123.0(3) . . . no
C9 C8 C10 117.9(3) . . . no
N2 C9 C5 117.3(3) . . . yes
N2 C9 C8 122.7(3) . . . yes
C5 C9 C8 120.0(3) . . . no
C8 C10 C11 119.0(3) . . . no
C10 C11 C12 120.0(3) . . . no
N2 C12 C11 122.7(3) . . . yes
P1 C13 C14 121.2(3) . . . yes
P1 C13 C18 120.3(3) . . . yes
C14 C13 C18 118.4(3) . . . no
C13 C14 C15 120.7(3) . . . no
C14 C15 C16 120.3(3) . . . no
C15 C16 C17 119.4(4) . . . no
C16 C17 C18 120.6(4) . . . no
C13 C18 C17 120.7(4) . . . no
P1 C19 C20 118.1(3) . . . yes
P1 C19 C24 123.0(3) . . . yes
C20 C19 C24 118.9(3) . . . no
C19 C20 C21 120.5(4) . . . no
C20 C21 C22 120.5(4) . . . no
C21 C22 C23 119.6(5) . . . no
C22 C23 C24 120.9(4) . . . no
C19 C24 C23 119.7(3) . . . no
P1 C25 C26 116.4(2) . . . yes
C25 C26 C27 115.1(3) . . . no
C26 C27 C28 116.7(3) . . . no
P2 C28 C27 118.2(2) . . . yes
P2 C29 C30 117.0(2) . . . yes
P2 C29 C34 124.3(3) . . . yes
C30 C29 C34 118.7(3) . . . no
C29 C30 C31 120.4(3) . . . no
C30 C31 C32 120.5(3) . . . no
C31 C32 C33 119.9(3) . . . no
C32 C33 C34 120.1(3) . . . no
C29 C34 C33 120.5(3) . . . no
P2 C35 C36 123.6(3) . . . yes
P2 C35 C40 117.4(3) . . . yes
C36 C35 C40 118.9(3) . . . no
C35 C36 C37 119.6(4) . . . no
C36 C37 C38 121.0(4) . . . no
C37 C38 C39 120.0(4) . . . no
C38 C39 C40 119.7(4) . . . no
C35 C40 C39 120.8(3) . . . no
O1 C41 O2 124.9(3) . . . yes
O1 C41 C42 115.1(3) . . . yes
O2 C41 C42 120.0(3) . . . yes
Ru1 C43 O3 177.0(3) . . . yes
N1 C1 H1 118.00 . . . no
C2 C1 H1 118.00 . . . no
C1 C2 H2 120.00 . . . no
C3 C2 H2 120.00 . . . no
C2 C3 H3 120.00 . . . no
C4 C3 H3 120.00 . . . no
C4 C6 H6 119.00 . . . no
C7 C6 H6 119.00 . . . no
C6 C7 H7 120.00 . . . no
C8 C7 H7 120.00 . . . no
C8 C10 H10 120.00 . . . no
C11 C10 H10 121.00 . . . no
C10 C11 H11 120.00 . . . no
C12 C11 H11 120.00 . . . no
N2 C12 H12 119.00 . . . no
C11 C12 H12 119.00 . . . no
C13 C14 H14 120.00 . . . no
C15 C14 H14 120.00 . . . no
C14 C15 H15 120.00 . . . no
C16 C15 H15 120.00 . . . no
C15 C16 H16 120.00 . . . no
C17 C16 H16 120.00 . . . no
C16 C17 H17 120.00 . . . no
C18 C17 H17 120.00 . . . no
C13 C18 H18 120.00 . . . no
C17 C18 H18 120.00 . . . no
C19 C20 H20 120.00 . . . no
C21 C20 H20 120.00 . . . no
C20 C21 H21 120.00 . . . no
C22 C21 H21 120.00 . . . no
C21 C22 H22 120.00 . . . no
C23 C22 H22 120.00 . . . no
C22 C23 H23 120.00 . . . no
C24 C23 H23 120.00 . . . no
C19 C24 H24 120.00 . . . no
C23 C24 H24 120.00 . . . no
P1 C25 H25A 108.00 . . . no
P1 C25 H25B 108.00 . . . no
C26 C25 H25A 108.00 . . . no
C26 C25 H25B 108.00 . . . no
H25A C25 H25B 107.00 . . . no
C25 C26 H26A 109.00 . . . no
C25 C26 H26B 109.00 . . . no
C27 C26 H26A 108.00 . . . no
C27 C26 H26B 108.00 . . . no
H26A C26 H26B 107.00 . . . no
C26 C27 H27A 108.00 . . . no
C26 C27 H27B 108.00 . . . no
C28 C27 H27A 108.00 . . . no
C28 C27 H27B 108.00 . . . no
H27A C27 H27B 107.00 . . . no
P2 C28 H28A 108.00 . . . no
P2 C28 H28B 108.00 . . . no
C27 C28 H28A 108.00 . . . no
C27 C28 H28B 108.00 . . . no
H28A C28 H28B 107.00 . . . no
C29 C30 H30 120.00 . . . no
C31 C30 H30 120.00 . . . no
C30 C31 H31 120.00 . . . no
C32 C31 H31 120.00 . . . no
C31 C32 H32 120.00 . . . no
C33 C32 H32 120.00 . . . no
C32 C33 H33 120.00 . . . no
C34 C33 H33 120.00 . . . no
C29 C34 H34 120.00 . . . no
C33 C34 H34 120.00 . . . no
C35 C36 H36 120.00 . . . no
C37 C36 H36 120.00 . . . no
C36 C37 H37 120.00 . . . no
C38 C37 H37 119.00 . . . no
C37 C38 H38 120.00 . . . no
C39 C38 H38 120.00 . . . no
C38 C39 H39 120.00 . . . no
C40 C39 H39 120.00 . . . no
C35 C40 H40 120.00 . . . no
C39 C40 H40 120.00 . . . no
C41 C42 H42A 109.00 . . . no
C41 C42 H42B 109.00 . . . no
C41 C42 H42C 109.00 . . . no
H42A C42 H42B 109.00 . . . no
H42A C42 H42C 109.00 . . . no
H42B C42 H42C 110.00 . . . no
O4 C44 O5 123.7(9) . . . yes
O4 C44 C45 114.8(10) . . . yes
O5 C44 C45 121.4(10) . . . yes
C44 C45 H45A 109.00 . . . no
C44 C45 H45B 109.00 . . . no
C44 C45 H45C 110.00 . . . no
H45A C45 H45B 109.00 . . . no
H45A C45 H45C 110.00 . . . no
H45B C45 H45C 110.00 . . . no
O4A C44A O5A 123.8(9) . . . yes
O4A C44A C45A 115.1(10) . . . yes
O5A C44A C45A 120.9(10) . . . yes
C44A C45A H45D 109.00 . . . no
C44A C45A H45E 109.00 . . . no
C44A C45A H45F 109.00 . . . no
H45D C45A H45E 110.00 . . . no
H45D C45A H45F 109.00 . . . no
H45E C45A H45F 110.00 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.3449(11) . . yes
Ru1 P2 2.3322(12) . . yes
Ru1 O1 2.134(3) . . yes
Ru1 N1 2.160(3) . . yes
Ru1 N2 2.119(3) . . yes
Ru1 C43 1.861(3) . . yes
P1 C13 1.839(4) . . yes
P1 C19 1.830(4) . . yes
P1 C25 1.823(4) . . yes
P2 C28 1.843(4) . . yes
P2 C29 1.838(4) . . yes
P2 C35 1.824(4) . . yes
O1 C41 1.271(4) . . yes
O2 C41 1.243(4) . . yes
O3 C43 1.154(4) . . yes
N1 C1 1.331(4) . . yes
N1 C5 1.379(4) . . yes
N2 C9 1.367(4) . . yes
N2 C12 1.334(4) . . yes
C1 C2 1.397(5) . . no
C2 C3 1.353(5) . . no
C3 C4 1.409(6) . . no
C4 C5 1.397(5) . . no
C4 C6 1.431(5) . . no
O4 C44 1.267(12) . . yes
C5 C9 1.432(5) . . no
O5 C44 1.252(13) . . yes
C6 C7 1.339(7) . . no
C7 C8 1.439(5) . . no
C8 C9 1.394(5) . . no
C8 C10 1.410(5) . . no
C10 C11 1.362(5) . . no
C11 C12 1.391(5) . . no
C13 C14 1.397(5) . . no
C13 C18 1.402(5) . . no
C14 C15 1.385(5) . . no
C15 C16 1.394(6) . . no
C16 C17 1.384(7) . . no
C17 C18 1.383(7) . . no
C19 C20 1.388(5) . . no
C19 C24 1.397(5) . . no
C20 C21 1.382(7) . . no
C21 C22 1.379(7) . . no
C22 C23 1.370(6) . . no
C23 C24 1.390(6) . . no
C25 C26 1.533(5) . . no
C26 C27 1.525(5) . . no
C27 C28 1.530(5) . . no
C29 C34 1.397(5) . . no
C29 C30 1.398(5) . . no
C30 C31 1.383(5) . . no
C31 C32 1.382(5) . . no
C32 C33 1.383(5) . . no
C33 C34 1.389(5) . . no
C35 C40 1.402(5) . . no
C35 C36 1.397(5) . . no
C36 C37 1.384(6) . . no
C37 C38 1.378(7) . . no
C38 C39 1.387(6) . . no
C39 C40 1.380(5) . . no
C41 C42 1.512(6) . . no
C1 H1 0.9500 . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C10 H10 0.9500 . . no
C11 H11 0.9500 . . no
C12 H12 0.9500 . . no
C14 H14 0.9500 . . no
C15 H15 0.9500 . . no
C16 H16 0.9500 . . no
C17 H17 0.9500 . . no
C18 H18 0.9500 . . no
C20 H20 0.9500 . . no
C21 H21 0.9500 . . no
C22 H22 0.9500 . . no
C23 H23 0.9500 . . no
C24 H24 0.9500 . . no
C25 H25B 0.9900 . . no
C25 H25A 0.9900 . . no
C26 H26A 0.9900 . . no
C26 H26B 0.9900 . . no
C27 H27B 0.9900 . . no
C27 H27A 0.9900 . . no
C28 H28B 0.9900 . . no
C28 H28A 0.9900 . . no
C30 H30 0.9500 . . no
C31 H31 0.9500 . . no
C32 H32 0.9500 . . no
C33 H33 0.9500 . . no
C34 H34 0.9500 . . no
C36 H36 0.9500 . . no
C37 H37 0.9500 . . no
C38 H38 0.9500 . . no
C39 H39 0.9500 . . no
C40 H40 0.9500 . . no
C42 H42C 0.9800 . . no
C42 H42A 0.9800 . . no
C42 H42B 0.9800 . . no
O4A C44A 1.268(10) . . yes
O5A C44A 1.254(13) . . yes
C44 C45 1.514(15) . . no
C45 H45C 0.9800 . . no
C45 H45A 0.9800 . . no
C45 H45B 0.9800 . . no
C44A C45A 1.52(2) . . no
C45A H45D 0.9800 . . no
C45A H45E 0.9800 . . no
C45A H45F 0.9800 . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 O4A 0.9500 2.3900 3.321(8) 166.00 2_656 yes
C3 H3 O6 0.9500 2.5400 3.307(8) 138.00 1_556 yes
C10 H10 O4 0.9500 2.4200 3.262(10) 148.00 1_566 yes
C10 H10 O6A 0.9500 2.5200 3.329(10) 143.00 1_566 yes
C11 H11 O6A 0.9500 2.5300 3.248(10) 133.00 2_766 yes
C14 H14 O1 0.9500 2.2300 3.078(4) 149.00 . yes
C33 H33 O2 0.9500 2.4000 3.295(4) 157.00 2_666 yes
C34 H34 O3 0.9500 2.5200 3.220(4) 130.00 . yes
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
P2 Ru1 P1 C13 125.37(14) . . . . no
P2 Ru1 P1 C19 -119.01(13) . . . . no
P2 Ru1 P1 C25 -0.26(13) . . . . no
O1 Ru1 P1 C13 -47.77(15) . . . . no
O1 Ru1 P1 C19 67.85(14) . . . . no
O1 Ru1 P1 C25 -173.40(15) . . . . no
N1 Ru1 P1 C13 37.30(15) . . . . no
N1 Ru1 P1 C19 152.91(14) . . . . no
N1 Ru1 P1 C25 -88.34(15) . . . . no
C43 Ru1 P1 C13 -142.07(18) . . . . no
C43 Ru1 P1 C19 -26.46(17) . . . . no
C43 Ru1 P1 C25 92.29(17) . . . . no
P1 Ru1 P2 C28 -56.73(12) . . . . no
P1 Ru1 P2 C29 69.59(14) . . . . no
P1 Ru1 P2 C35 -173.60(13) . . . . no
N1 Ru1 P2 C28 43.14(14) . . . . no
N1 Ru1 P2 C29 169.47(16) . . . . no
N1 Ru1 P2 C35 -73.72(14) . . . . no
N2 Ru1 P2 C28 120.86(14) . . . . no
N2 Ru1 P2 C29 -112.82(16) . . . . no
N2 Ru1 P2 C35 3.99(14) . . . . no
C43 Ru1 P2 C28 -145.76(16) . . . . no
C43 Ru1 P2 C29 -19.43(18) . . . . no
C43 Ru1 P2 C35 97.38(16) . . . . no
P1 Ru1 O1 C41 -111.8(2) . . . . no
N1 Ru1 O1 C41 148.1(3) . . . . no
N2 Ru1 O1 C41 69.7(3) . . . . no
C43 Ru1 O1 C41 -23.0(3) . . . . no
P1 Ru1 N1 C1 7.0(3) . . . . no
P1 Ru1 N1 C5 -174.9(2) . . . . no
P2 Ru1 N1 C1 -86.7(3) . . . . no
P2 Ru1 N1 C5 91.5(2) . . . . no
O1 Ru1 N1 C1 95.8(3) . . . . no
O1 Ru1 N1 C5 -86.0(2) . . . . no
N2 Ru1 N1 C1 179.5(3) . . . . no
N2 Ru1 N1 C5 -2.4(2) . . . . no
P2 Ru1 N2 C9 -85.0(3) . . . . no
P2 Ru1 N2 C12 98.8(3) . . . . no
O1 Ru1 N2 C9 88.3(3) . . . . no
O1 Ru1 N2 C12 -88.0(3) . . . . no
N1 Ru1 N2 C9 1.7(3) . . . . no
N1 Ru1 N2 C12 -174.6(4) . . . . no
C43 Ru1 N2 C9 -177.8(3) . . . . no
C43 Ru1 N2 C12 6.0(4) . . . . no
Ru1 P1 C13 C14 29.4(3) . . . . no
Ru1 P1 C13 C18 -155.0(3) . . . . no
C19 P1 C13 C14 -92.0(3) . . . . no
C19 P1 C13 C18 83.7(3) . . . . no
C25 P1 C13 C14 162.7(3) . . . . no
C25 P1 C13 C18 -21.6(3) . . . . no
Ru1 P1 C19 C20 -68.6(3) . . . . no
Ru1 P1 C19 C24 111.2(3) . . . . no
C13 P1 C19 C20 56.9(3) . . . . no
C13 P1 C19 C24 -123.2(3) . . . . no
C25 P1 C19 C20 162.9(3) . . . . no
C25 P1 C19 C24 -17.3(4) . . . . no
Ru1 P1 C25 C26 68.8(3) . . . . no
C13 P1 C25 C26 -63.5(3) . . . . no
C19 P1 C25 C26 -167.7(3) . . . . no
Ru1 P2 C28 C27 85.7(3) . . . . no
C29 P2 C28 C27 -50.6(3) . . . . no
C35 P2 C28 C27 -153.1(3) . . . . no
Ru1 P2 C29 C30 167.8(2) . . . . no
Ru1 P2 C29 C34 -14.6(4) . . . . no
C28 P2 C29 C30 -58.9(3) . . . . no
C28 P2 C29 C34 118.7(3) . . . . no
C35 P2 C29 C30 45.8(3) . . . . no
C35 P2 C29 C34 -136.6(3) . . . . no
Ru1 P2 C35 C36 112.2(3) . . . . no
Ru1 P2 C35 C40 -69.9(3) . . . . no
C28 P2 C35 C36 -13.7(4) . . . . no
C28 P2 C35 C40 164.2(3) . . . . no
C29 P2 C35 C36 -117.4(3) . . . . no
C29 P2 C35 C40 60.6(3) . . . . no
Ru1 O1 C41 O2 -4.4(5) . . . . no
Ru1 O1 C41 C42 175.8(2) . . . . no
Ru1 N1 C1 C2 176.9(3) . . . . no
C5 N1 C1 C2 -1.2(5) . . . . no
Ru1 N1 C5 C4 -178.3(3) . . . . no
Ru1 N1 C5 C9 2.8(4) . . . . no
C1 N1 C5 C4 0.1(5) . . . . no
C1 N1 C5 C9 -178.8(3) . . . . no
Ru1 N2 C9 C5 -0.7(4) . . . . no
Ru1 N2 C9 C8 179.7(3) . . . . no
C12 N2 C9 C5 175.9(3) . . . . no
C12 N2 C9 C8 -3.7(6) . . . . no
Ru1 N2 C12 C11 179.3(3) . . . . no
C9 N2 C12 C11 3.2(6) . . . . no
N1 C1 C2 C3 0.9(6) . . . . no
C1 C2 C3 C4 0.6(6) . . . . no
C2 C3 C4 C5 -1.6(6) . . . . no
C2 C3 C4 C6 178.3(4) . . . . no
C3 C4 C5 N1 1.3(6) . . . . no
C3 C4 C5 C9 -179.8(4) . . . . no
C6 C4 C5 N1 -178.7(4) . . . . no
C6 C4 C5 C9 0.2(6) . . . . no
C3 C4 C6 C7 -179.7(4) . . . . no
C5 C4 C6 C7 0.3(6) . . . . no
N1 C5 C9 N2 -1.4(5) . . . . no
N1 C5 C9 C8 178.2(3) . . . . no
C4 C5 C9 N2 179.6(3) . . . . no
C4 C5 C9 C8 -0.8(5) . . . . no
C4 C6 C7 C8 -0.2(6) . . . . no
C6 C7 C8 C9 -0.4(6) . . . . no
C6 C7 C8 C10 178.5(4) . . . . no
C7 C8 C9 N2 -179.6(3) . . . . no
C7 C8 C9 C5 0.8(5) . . . . no
C10 C8 C9 N2 1.5(6) . . . . no
C10 C8 C9 C5 -178.1(3) . . . . no
C7 C8 C10 C11 -177.5(4) . . . . no
C9 C8 C10 C11 1.3(5) . . . . no
C8 C10 C11 C12 -1.8(5) . . . . no
C10 C11 C12 N2 -0.5(6) . . . . no
P1 C13 C14 C15 175.1(3) . . . . no
C18 C13 C14 C15 -0.7(5) . . . . no
P1 C13 C18 C17 -175.1(3) . . . . no
C14 C13 C18 C17 0.7(6) . . . . no
C13 C14 C15 C16 -0.3(5) . . . . no
C14 C15 C16 C17 1.2(6) . . . . no
C15 C16 C17 C18 -1.2(7) . . . . no
C16 C17 C18 C13 0.2(7) . . . . no
P1 C19 C20 C21 -179.6(3) . . . . no
C24 C19 C20 C21 0.6(6) . . . . no
P1 C19 C24 C23 178.8(3) . . . . no
C20 C19 C24 C23 -1.4(6) . . . . no
C19 C20 C21 C22 0.8(7) . . . . no
C20 C21 C22 C23 -1.4(7) . . . . no
C21 C22 C23 C24 0.6(7) . . . . no
C22 C23 C24 C19 0.8(6) . . . . no
P1 C25 C26 C27 -101.2(3) . . . . no
C25 C26 C27 C28 78.2(4) . . . . no
C26 C27 C28 P2 -70.4(4) . . . . no
P2 C29 C30 C31 177.6(3) . . . . no
C34 C29 C30 C31 -0.2(5) . . . . no
P2 C29 C34 C33 -178.2(3) . . . . no
C30 C29 C34 C33 -0.6(5) . . . . no
C29 C30 C31 C32 0.5(5) . . . . no
C30 C31 C32 C33 0.1(5) . . . . no
C31 C32 C33 C34 -0.8(5) . . . . no
C32 C33 C34 C29 1.1(5) . . . . no
P2 C35 C36 C37 176.9(3) . . . . no
C40 C35 C36 C37 -1.0(6) . . . . no
P2 C35 C40 C39 -179.4(3) . . . . no
C36 C35 C40 C39 -1.4(6) . . . . no
C35 C36 C37 C38 2.4(6) . . . . no
C36 C37 C38 C39 -1.4(7) . . . . no
C37 C38 C39 C40 -1.0(7) . . . . no
C38 C39 C40 C35 2.4(6) . . . . no
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.299 0.981 0.180 92 34 ' '
2 0.701 1.019 0.820 92 34 ' '
