#------------------------------------------------------------------------------
#$Date: 2023-10-06 02:25:44 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286695 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/96/1569683.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_1569683
loop_
_publ_author_name
'Alessi, Dario'
'Del Mestre, Pierfrancesco'
'Aneggi, Eleonora'
'Ballico, Maurizio'
'Beltrami, Antonio P.'
'Busato, Marta'
'Cesselli, Daniela'
'Heidecker, Alexandra A.'
'Zuccaccia, Daniele'
'Baratta, Walter'
_publ_section_title
;
 Cyclometalated C^N diphosphine ruthenium catalysts for Oppenauer-type
 oxidation/transfer hydrogenation reactions and cytotoxic activity
;
_journal_issue                   18
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              5267
_journal_page_last               5279
_journal_paper_doi               10.1039/D3CY00676J
_journal_volume                  13
_journal_year                    2023
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C43 H39 N O2 P2 Ru'
_chemical_formula_sum            'C43 H39 N O2 P2 Ru'
_chemical_formula_weight         764.76
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2023-04-03 deposited with the CCDC.	2023-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.902(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.656(5)
_cell_length_b                   9.7750(17)
_cell_length_c                   25.141(4)
_cell_measurement_reflns_used    4925
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.1767
_cell_measurement_theta_min      2.4345
_cell_volume                     6973(2)
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_collection       'APEX 4 Control Software (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL (Sheldrick, 2018), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' Bruker Photon II CPAD '
_diffrn_detector_area_resol_mean 7.5
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker D8 Venture '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            188606
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.436
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         8003
_refine_ls_number_restraints     277
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0501
_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)+39.9662P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                7248
_reflns_number_total             8003
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            d3cy00676j2.cif
_cod_data_source_block           mo_barwa37_0m_a
_cod_depositor_comments
'Adding full bibliography for 1569680--1569683.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1569683
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+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
Ru01 Ru Uani 0.35528(2) 0.62696(3) 0.32257(2) 1.000 0.0214(1) d D . .
P1 P Uani 0.41614(3) 0.68667(8) 0.39480(3) 1.000 0.0165(2) d . . .
P2A P Uani 0.39958(10) 0.5468(4) 0.27301(12) 0.491(6) 0.0154(5) d DUP A 1
P2B P Uani 0.39854(10) 0.5042(4) 0.27371(12) 0.509(6) 0.0161(5) d DUP A 2
O1 O Uani 0.29343(8) 0.6049(3) 0.24868(9) 1.000 0.0355(8) d . . .
O2 O Uani 0.33491(8) 0.7938(3) 0.25919(10) 1.000 0.0368(8) d . . .
N1 N Uani 0.30583(9) 0.7153(3) 0.35837(11) 1.000 0.0239(8) d . . .
C1 C Uani 0.29943(13) 0.7255(5) 0.23259(15) 1.000 0.0401(13) d . . .
C2 C Uani 0.26462(14) 0.7858(6) 0.18265(17) 1.000 0.0580(16) d . . .
C3 C Uani 0.28652(12) 0.8385(4) 0.34900(15) 1.000 0.0326(11) d . . .
C4 C Uani 0.25272(12) 0.8837(4) 0.37375(16) 1.000 0.0369(11) d . . .
C5 C Uani 0.23883(12) 0.7983(4) 0.40929(15) 1.000 0.0327(10) d . . .
C6 C Uani 0.25877(11) 0.6676(4) 0.42049(13) 1.000 0.0258(10) d . . .
C7 C Uani 0.29231(10) 0.6290(4) 0.39362(12) 1.000 0.0223(9) d . . .
C8 C Uani 0.24773(12) 0.5706(4) 0.45757(13) 1.000 0.0309(10) d . . .
C9 C Uani 0.26890(12) 0.4477(4) 0.46641(14) 1.000 0.0306(11) d . . .
C10 C Uani 0.30357(12) 0.4070(4) 0.43985(13) 1.000 0.0251(10) d . . .
C11 C Uani 0.31500(10) 0.4990(3) 0.40230(11) 1.000 0.0200(9) d . . .
C12 C Uani 0.32687(13) 0.2817(4) 0.44967(15) 1.000 0.0318(11) d . . .
C13 C Uani 0.35971(13) 0.2499(4) 0.42253(15) 1.000 0.0312(11) d . . .
C14 C Uani 0.37019(12) 0.3417(3) 0.38488(13) 1.000 0.0235(9) d . . .
C15 C Uani 0.34881(10) 0.4694(3) 0.37306(12) 1.000 0.0199(9) d . . .
C16 C Uani 0.39733(10) 0.7353(3) 0.45607(12) 1.000 0.0202(8) d . . .
C17 C Uani 0.38051(12) 0.8673(4) 0.45893(14) 1.000 0.0267(10) d . . .
C18 C Uani 0.36518(13) 0.9070(4) 0.50384(16) 1.000 0.0355(11) d . . .
C19 C Uani 0.36767(13) 0.8161(5) 0.54690(16) 1.000 0.0393(13) d . . .
C20 C Uani 0.38337(12) 0.6848(5) 0.54387(15) 1.000 0.0359(13) d . . .
C21 C Uani 0.39779(11) 0.6435(4) 0.49843(13) 1.000 0.0256(10) d . . .
C22 C Uani 0.44933(11) 0.8415(3) 0.38888(13) 1.000 0.0213(9) d . . .
C23 C Uani 0.48845(13) 0.8819(4) 0.43177(14) 1.000 0.0338(11) d . . .
C24 C Uani 0.51209(16) 1.0018(4) 0.42791(17) 1.000 0.0423(14) d . . .
C25 C Uani 0.49646(16) 1.0836(4) 0.38117(19) 1.000 0.0445(15) d . . .
C26 C Uani 0.45791(16) 1.0458(4) 0.33882(19) 1.000 0.0437(16) d . . .
C27 C Uani 0.43425(13) 0.9249(4) 0.34240(16) 1.000 0.0324(11) d . . .
C28 C Uani 0.46322(11) 0.5635(3) 0.42760(13) 1.000 0.0219(9) d . . .
C29 C Uani 0.50374(13) 0.5443(5) 0.40239(15) 1.000 0.0360(13) d . . .
C30A C Uani 0.4943(2) 0.5672(7) 0.3382(2) 0.491(6) 0.0196(19) d P A 1
C30B C Uani 0.4637(2) 0.5477(8) 0.2983(3) 0.509(6) 0.0225(19) d P A 2
C31A C Uani 0.4614(2) 0.4548(8) 0.3068(3) 0.491(6) 0.0187(19) d P A 1
C31B C Uani 0.4866(2) 0.4557(7) 0.3474(3) 0.509(6) 0.0254(19) d P A 2
C32A C Uani 0.3912(4) 0.6360(11) 0.2061(5) 0.491(6) 0.016(2) d UP A 1
C32B C Uani 0.4020(4) 0.6019(10) 0.2110(5) 0.509(6) 0.016(2) d UP A 2
C33A C Uani 0.4167(3) 0.7544(8) 0.2043(3) 0.491(6) 0.0211(17) d UP A 1
C33B C Uani 0.4323(3) 0.7097(8) 0.2132(3) 0.509(6) 0.0228(19) d UP A 2
C34A C Uani 0.4313(3) 0.7878(10) 0.1666(4) 0.491(6) 0.024(2) d UP A 1
C34B C Uani 0.4145(3) 0.8144(10) 0.1542(4) 0.509(6) 0.025(2) d UP A 2
C35A C Uani 0.3981(5) 0.766(2) 0.1165(7) 0.491(6) 0.025(3) d UP A 1
C35B C Uani 0.3861(5) 0.755(2) 0.1058(7) 0.509(6) 0.028(3) d UP A 2
C36A C Uani 0.3670(7) 0.661(2) 0.1116(10) 0.491(6) 0.029(3) d UP A 1
C36B C Uani 0.3590(7) 0.640(2) 0.1082(10) 0.509(6) 0.030(3) d UP A 2
C37A C Uani 0.3642(15) 0.568(3) 0.1585(17) 0.491(6) 0.025(3) d UP A 1
C37B C Uani 0.3665(15) 0.588(3) 0.1586(18) 0.509(6) 0.027(3) d UP A 2
C38A C Uani 0.3852(5) 0.3733(12) 0.2483(6) 0.491(6) 0.018(3) d UP A 1
C38B C Uani 0.3777(5) 0.3366(12) 0.2424(6) 0.509(6) 0.019(3) d UP A 2
C39A C Uani 0.4146(4) 0.2979(10) 0.2250(4) 0.491(6) 0.022(2) d UP A 1
C39B C Uani 0.4018(3) 0.2665(11) 0.2100(3) 0.509(6) 0.021(2) d UP A 2
C40A C Uani 0.4022(4) 0.1678(11) 0.2044(4) 0.491(6) 0.025(3) d UP A 1
C40B C Uani 0.3870(4) 0.1379(11) 0.1896(4) 0.509(6) 0.025(3) d UP A 2
C41A C Uani 0.3615(4) 0.1055(15) 0.2069(6) 0.491(6) 0.030(3) d UP A 1
C41B C Uani 0.3479(4) 0.0788(14) 0.2014(6) 0.509(6) 0.027(3) d UP A 2
C42A C Uani 0.3299(6) 0.1843(14) 0.2293(8) 0.491(6) 0.031(3) d UP A 1
C42B C Uani 0.3250(6) 0.1458(13) 0.2316(7) 0.509(6) 0.028(3) d UP A 2
C43A C Uani 0.3425(9) 0.311(2) 0.2479(10) 0.491(6) 0.025(3) d UP A 1
C43B C Uani 0.3387(9) 0.2795(19) 0.2531(9) 0.509(6) 0.023(3) d UP A 2
H2A H Uiso 0.27892 0.79271 0.15218 1.000 0.0870 c RU . .
H2B H Uiso 0.25545 0.87719 0.19178 1.000 0.0870 c RU . .
H2C H Uiso 0.23667 0.72712 0.17126 1.000 0.0870 c RU . .
H3 H Uiso 0.29605 0.89840 0.32452 1.000 0.0390 c RU . .
H4 H Uiso 0.23950 0.97262 0.36605 1.000 0.0450 c RU . .
H5 H Uiso 0.21575 0.82756 0.42627 1.000 0.0390 c RU . .
H8 H Uiso 0.22510 0.59352 0.47619 1.000 0.0370 c RU . .
H9 H Uiso 0.26063 0.38554 0.49110 1.000 0.0370 c RU . .
H12 H Uiso 0.32013 0.21831 0.47498 1.000 0.0380 c RU . .
H13 H Uiso 0.37556 0.16440 0.42942 1.000 0.0380 c RU . .
H14 H Uiso 0.39282 0.31568 0.36669 1.000 0.0280 c RU . .
H17 H Uiso 0.37951 0.93066 0.42996 1.000 0.0320 c RU . .
H18 H Uiso 0.35299 0.99642 0.50503 1.000 0.0430 c RU . .
H19 H Uiso 0.35856 0.84442 0.57843 1.000 0.0470 c RU . .
H20 H Uiso 0.38437 0.62192 0.57300 1.000 0.0430 c RU . .
H21 H Uiso 0.40800 0.55206 0.49635 1.000 0.0310 c RU . .
H23 H Uiso 0.49903 0.82658 0.46407 1.000 0.0410 c RU . .
H24 H Uiso 0.53896 1.02796 0.45724 1.000 0.0510 c RU . .
H25 H Uiso 0.51256 1.16619 0.37853 1.000 0.0530 c RU . .
H26 H Uiso 0.44727 1.10223 0.30686 1.000 0.0520 c RU . .
H27 H Uiso 0.40752 0.89924 0.31279 1.000 0.0390 c RU . .
H28A H Uiso 0.47693 0.59144 0.46684 1.000 0.0260 c RU . .
H28B H Uiso 0.44824 0.47307 0.42793 1.000 0.0260 c RU . .
H29A H Uiso 0.5233(14) 0.476(4) 0.4214(16) 1.000 0.031(10) d . . .
H29B H Uiso 0.5222(17) 0.617(5) 0.411(2) 1.000 0.058(15) d . . .
H30A H Uiso 0.47966 0.65801 0.32745 0.491(6) 0.0240 c RUP A 1
H30B H Uiso 0.52441 0.56441 0.32863 0.491(6) 0.0240 c RUP A 1
H30C H Uiso 0.47821 0.53234 0.26796 0.509(6) 0.0270 c RUP A 2
H30D H Uiso 0.46807 0.64495 0.30960 0.509(6) 0.0270 c RUP A 2
H31A H Uiso 0.51387 0.40772 0.34073 0.509(6) 0.0310 c RUP A 2
H31B H Uiso 0.46373 0.38600 0.35171 0.509(6) 0.0310 c RUP A 2
H31C H Uiso 0.45813 0.38130 0.33250 0.491(6) 0.0220 c RUP A 1
H31D H Uiso 0.47359 0.41440 0.27757 0.491(6) 0.0220 c RUP A 1
H33 H Uiso 0.42306 0.81364 0.23561 0.491(6) 0.0260 c RUP A 1
H33B H Uiso 0.45985 0.72548 0.24331 0.509(6) 0.0270 c RUP A 2
H34 H Uiso 0.46182 0.82436 0.17072 0.491(6) 0.0290 c RUP A 1
H34B H Uiso 0.42386 0.90754 0.15529 0.509(6) 0.0300 c RUP A 2
H35 H Uiso 0.39672 0.82351 0.08565 0.491(6) 0.0300 c RUP A 1
H35B H Uiso 0.38505 0.79353 0.07076 0.509(6) 0.0340 c RUP A 2
H36 H Uiso 0.34544 0.64533 0.07599 0.491(6) 0.0350 c RUP A 1
H36B H Uiso 0.33707 0.60183 0.07631 0.509(6) 0.0360 c RUP A 2
H37 H Uiso 0.34807 0.48296 0.15614 0.491(6) 0.0290 c RUP A 1
H37B H Uiso 0.34232 0.52644 0.16053 0.509(6) 0.0320 c RUP A 2
H39 H Uiso 0.42817 0.30760 0.20210 0.509(6) 0.0250 c RUP A 2
H39A H Uiso 0.44351 0.33642 0.22314 0.491(6) 0.0260 c RUP A 1
H40 H Uiso 0.40311 0.08981 0.16785 0.509(6) 0.0300 c RUP A 2
H40A H Uiso 0.42259 0.11991 0.18800 0.491(6) 0.0300 c RUP A 1
H41 H Uiso 0.33764 -0.00985 0.18758 0.509(6) 0.0330 c RUP A 2
H41A H Uiso 0.35433 0.01408 0.19450 0.491(6) 0.0360 c RUP A 1
H42 H Uiso 0.29872 0.10338 0.23920 0.509(6) 0.0340 c RUP A 2
H42A H Uiso 0.30065 0.14690 0.23059 0.491(6) 0.0370 c RUP A 1
H43 H Uiso 0.32162 0.32726 0.27387 0.509(6) 0.0280 c RUP A 2
H43A H Uiso 0.32116 0.36163 0.26193 0.491(6) 0.0310 c RUP A 1
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 Ru01 P2B 97.10(8) . . . yes
P1 Ru01 P2A 94.53(9) . . . yes
P1 Ru01 O1 170.45(8) . . . yes
P1 Ru01 O2 112.06(7) . . . yes
P1 Ru01 N1 92.50(8) . . . yes
P1 Ru01 C15 83.76(9) . . . yes
P2B Ru01 O1 87.51(10) . . . yes
P2B Ru01 O2 94.33(11) . . . yes
P2B Ru01 N1 169.52(11) . . . yes
P2B Ru01 C15 95.98(12) . . . yes
P2A Ru01 O1 88.60(10) . . . yes
P2A Ru01 O2 86.46(11) . . . yes
P2A Ru01 N1 171.13(11) . . . yes
P2A Ru01 C15 105.25(13) . . . yes
O1 Ru01 O2 59.07(10) . . . yes
O1 Ru01 N1 83.62(10) . . . yes
O1 Ru01 C15 104.14(11) . . . yes
O2 Ru01 N1 85.90(10) . . . yes
O2 Ru01 C15 159.86(11) . . . yes
N1 Ru01 C15 80.86(12) . . . yes
Ru01 P1 C16 112.13(11) . . . yes
Ru01 P1 C22 118.38(11) . . . yes
Ru01 P1 C28 121.33(10) . . . yes
C16 P1 C22 98.89(14) . . . yes
C16 P1 C28 99.67(14) . . . yes
C22 P1 C28 102.72(15) . . . yes
Ru01 P2A C32A 113.8(4) . . . yes
Ru01 P2A C38A 114.0(5) . . . yes
C31A P2A C32A 117.7(5) . . . yes
C31A P2A C38A 79.6(5) . . . yes
C32A P2A C38A 100.0(6) . . . yes
Ru01 P2A C31A 123.0(2) . . . yes
C32B P2B C38B 100.8(6) . . . yes
Ru01 P2B C30B 112.0(3) . . . yes
Ru01 P2B C32B 110.6(4) . . . yes
Ru01 P2B C38B 120.7(5) . . . yes
C30B P2B C32B 82.0(5) . . . yes
C30B P2B C38B 121.4(6) . . . yes
Ru01 O1 C1 91.0(2) . . . yes
Ru01 O2 C1 90.2(2) . . . yes
Ru01 N1 C3 127.8(2) . . . yes
Ru01 N1 C7 113.3(2) . . . yes
C3 N1 C7 118.9(3) . . . yes
O1 C1 O2 119.5(3) . . . yes
O1 C1 C2 120.3(4) . . . yes
O2 C1 C2 120.2(4) . . . yes
N1 C3 C4 122.5(3) . . . yes
C3 C4 C5 119.2(4) . . . no
C4 C5 C6 119.8(3) . . . no
C5 C6 C7 117.6(3) . . . no
C5 C6 C8 124.8(3) . . . no
C7 C6 C8 117.5(3) . . . no
N1 C7 C6 121.9(3) . . . yes
N1 C7 C11 115.8(3) . . . yes
C6 C7 C11 122.3(3) . . . no
C6 C8 C9 121.0(3) . . . no
C8 C9 C10 122.3(3) . . . no
C9 C10 C11 118.5(3) . . . no
C9 C10 C12 123.2(3) . . . no
C11 C10 C12 118.3(3) . . . no
C7 C11 C10 118.4(3) . . . no
C7 C11 C15 118.1(3) . . . no
C10 C11 C15 123.5(3) . . . no
C10 C12 C13 119.8(3) . . . no
C12 C13 C14 121.1(4) . . . no
C13 C14 C15 122.7(3) . . . no
Ru01 C15 C11 111.9(2) . . . yes
Ru01 C15 C14 133.7(2) . . . yes
C11 C15 C14 114.5(3) . . . no
P1 C16 C17 118.8(2) . . . yes
P1 C16 C21 122.4(2) . . . yes
C17 C16 C21 118.9(3) . . . no
C16 C17 C18 120.5(3) . . . no
C17 C18 C19 120.0(4) . . . no
C18 C19 C20 119.8(4) . . . no
C19 C20 C21 120.4(4) . . . no
C16 C21 C20 120.3(4) . . . no
P1 C22 C23 121.1(2) . . . yes
P1 C22 C27 120.2(3) . . . yes
C23 C22 C27 118.5(3) . . . no
C22 C23 C24 120.8(3) . . . no
C23 C24 C25 119.8(4) . . . no
C24 C25 C26 120.2(4) . . . no
C25 C26 C27 120.2(4) . . . no
C22 C27 C26 120.6(4) . . . no
P1 C28 C29 118.7(2) . . . yes
C28 C29 C31B 109.8(4) . . . no
C28 C29 C30A 118.9(4) . . . no
C29 C30A C31A 108.9(5) . . . no
P2B C30B C31B 107.7(5) . . . yes
P2A C31A C30A 105.4(5) . . . yes
C29 C31B C30B 109.9(5) . . . no
P2A C32A C33A 119.5(8) . . . yes
P2A C32A C37A 116.5(16) . . . yes
C33A C32A C37A 123.3(18) . . . no
P2B C32B C33B 123.5(8) . . . yes
P2B C32B C37B 121.4(17) . . . yes
C33B C32B C37B 114.0(17) . . . no
C32A C33A C34A 125.4(9) . . . no
C32B C33B C34B 112.4(8) . . . no
C33A C34A C35A 110.9(11) . . . no
C33B C34B C35B 117.0(10) . . . no
C34A C35A C36A 119.1(17) . . . no
C34B C35B C36B 120.6(16) . . . no
C35A C36A C37A 125(2) . . . no
C35B C36B C37B 114(2) . . . no
C32A C37A C36A 104(2) . . . no
C32B C37B C36B 136(3) . . . no
P2A C38A C39A 121.7(10) . . . yes
P2A C38A C43A 122.0(13) . . . yes
C39A C38A C43A 116.2(13) . . . no
P2B C38B C43B 118.2(12) . . . yes
C39B C38B C43B 120.8(13) . . . no
P2B C38B C39B 121.0(10) . . . yes
C38A C39A C40A 120.9(11) . . . no
C38B C39B C40B 119.9(10) . . . no
C39A C40A C41A 122.3(11) . . . no
C39B C40B C41B 119.3(10) . . . no
C40A C41A C42A 117.4(13) . . . no
C40B C41B C42B 120.6(13) . . . no
C41A C42A C43A 118.8(18) . . . no
C41B C42B C43B 122.1(18) . . . no
C38A C43A C42A 124(2) . . . no
C38B C43B C42B 117.3(19) . . . no
C1 C2 H2A 109.00 . . . no
C1 C2 H2B 109.00 . . . no
C1 C2 H2C 109.00 . . . no
H2A C2 H2B 109.00 . . . no
H2A C2 H2C 109.00 . . . no
H2B C2 H2C 109.00 . . . no
N1 C3 H3 119.00 . . . no
C4 C3 H3 119.00 . . . no
C3 C4 H4 120.00 . . . no
C5 C4 H4 120.00 . . . no
C4 C5 H5 120.00 . . . no
C6 C5 H5 120.00 . . . no
C6 C8 H8 119.00 . . . no
C9 C8 H8 119.00 . . . no
C8 C9 H9 119.00 . . . no
C10 C9 H9 119.00 . . . no
C10 C12 H12 120.00 . . . no
C13 C12 H12 120.00 . . . no
C12 C13 H13 119.00 . . . no
C14 C13 H13 119.00 . . . no
C13 C14 H14 119.00 . . . no
C15 C14 H14 119.00 . . . no
C16 C17 H17 120.00 . . . no
C18 C17 H17 120.00 . . . no
C17 C18 H18 120.00 . . . no
C19 C18 H18 120.00 . . . no
C18 C19 H19 120.00 . . . no
C20 C19 H19 120.00 . . . no
C19 C20 H20 120.00 . . . no
C21 C20 H20 120.00 . . . no
C16 C21 H21 120.00 . . . no
C20 C21 H21 120.00 . . . no
C22 C23 H23 120.00 . . . no
C24 C23 H23 120.00 . . . no
C23 C24 H24 120.00 . . . no
C25 C24 H24 120.00 . . . no
C24 C25 H25 120.00 . . . no
C26 C25 H25 120.00 . . . no
C25 C26 H26 120.00 . . . no
C27 C26 H26 120.00 . . . no
C22 C27 H27 120.00 . . . no
C26 C27 H27 120.00 . . . no
P1 C28 H28A 108.00 . . . no
P1 C28 H28B 108.00 . . . no
C29 C28 H28A 108.00 . . . no
C29 C28 H28B 108.00 . . . no
H28A C28 H28B 107.00 . . . no
C28 C29 H29A 109(3) . . . no
C28 C29 H29B 108(3) . . . no
C31B C29 H29A 93(2) . . . no
C31B C29 H29B 132(3) . . . no
C30A C29 H29A 122(2) . . . no
C30A C29 H29B 93(3) . . . no
H29A C29 H29B 102(4) . . . no
C29 C30A H30B 110.00 . . . no
C31A C30A H30A 110.00 . . . no
C31A C30A H30B 110.00 . . . no
H30A C30A H30B 108.00 . . . no
C29 C30A H30A 110.00 . . . no
H30C C30B H30D 108.00 . . . no
P2B C30B H30C 110.00 . . . no
P2B C30B H30D 110.00 . . . no
C31B C30B H30D 110.00 . . . no
C31B C30B H30C 110.00 . . . no
C30A C31A H31C 111.00 . . . no
C30A C31A H31D 111.00 . . . no
P2A C31A H31D 111.00 . . . no
P2A C31A H31C 111.00 . . . no
H31C C31A H31D 109.00 . . . no
C29 C31B H31A 110.00 . . . no
H31A C31B H31B 108.00 . . . no
C30B C31B H31B 110.00 . . . no
C29 C31B H31B 110.00 . . . no
C30B C31B H31A 110.00 . . . no
C32A C33A H33 117.00 . . . no
C34A C33A H33 117.00 . . . no
C32B C33B H33B 124.00 . . . no
C34B C33B H33B 124.00 . . . no
C33A C34A H34 125.00 . . . no
C35A C34A H34 124.00 . . . no
C33B C34B H34B 121.00 . . . no
C35B C34B H34B 122.00 . . . no
C36A C35A H35 120.00 . . . no
C34A C35A H35 120.00 . . . no
C36B C35B H35B 120.00 . . . no
C34B C35B H35B 120.00 . . . no
C35A C36A H36 117.00 . . . no
C37A C36A H36 118.00 . . . no
C35B C36B H36B 123.00 . . . no
C37B C36B H36B 123.00 . . . no
C32A C37A H37 128.00 . . . no
C36A C37A H37 128.00 . . . no
C32B C37B H37B 112.00 . . . no
C36B C37B H37B 112.00 . . . no
C38A C39A H39A 120.00 . . . no
C40A C39A H39A 119.00 . . . no
C38B C39B H39 120.00 . . . no
C40B C39B H39 120.00 . . . no
C41A C40A H40A 119.00 . . . no
C39A C40A H40A 119.00 . . . no
C39B C40B H40 120.00 . . . no
C41B C40B H40 120.00 . . . no
C40A C41A H41A 121.00 . . . no
C42A C41A H41A 121.00 . . . no
C40B C41B H41 120.00 . . . no
C42B C41B H41 120.00 . . . no
C41A C42A H42A 121.00 . . . no
C43A C42A H42A 121.00 . . . no
C41B C42B H42 119.00 . . . no
C43B C42B H42 119.00 . . . no
C38A C43A H43A 118.00 . . . no
C42A C43A H43A 118.00 . . . no
C42B C43B H43 121.00 . . . no
C38B C43B H43 121.00 . . . 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
Ru01 P1 2.2338(10) . . yes
Ru01 P2B 2.348(3) . . yes
Ru01 P2A 2.201(3) . . yes
Ru01 O1 2.209(2) . . yes
Ru01 O2 2.237(3) . . yes
Ru01 N1 2.115(3) . . yes
Ru01 C15 2.040(3) . . yes
P1 C16 1.847(3) . . yes
P1 C22 1.835(3) . . yes
P1 C28 1.847(3) . . yes
P2A C31A 1.997(8) . . yes
P2A C32A 1.846(12) . . yes
P2A C38A 1.814(13) . . yes
P2B C30B 1.898(7) . . yes
P2B C32B 1.871(12) . . yes
P2B C38B 1.845(13) . . yes
O1 C1 1.276(6) . . yes
O2 C1 1.261(5) . . yes
N1 C3 1.325(5) . . yes
N1 C7 1.365(4) . . yes
C1 C2 1.495(6) . . no
C3 C4 1.396(5) . . no
C4 C5 1.371(5) . . no
C5 C6 1.402(5) . . no
C6 C7 1.407(5) . . no
C6 C8 1.433(5) . . no
C7 C11 1.425(5) . . no
C8 C9 1.344(5) . . no
C9 C10 1.436(5) . . no
C10 C11 1.415(5) . . no
C10 C12 1.393(5) . . no
C11 C15 1.435(4) . . no
C12 C13 1.377(6) . . no
C13 C14 1.403(5) . . no
C14 C15 1.393(4) . . no
C16 C17 1.393(5) . . no
C16 C21 1.390(5) . . no
C17 C18 1.390(5) . . no
C18 C19 1.386(6) . . no
C19 C20 1.375(7) . . no
C20 C21 1.391(5) . . no
C22 C23 1.392(5) . . no
C22 C27 1.388(5) . . no
C23 C24 1.384(6) . . no
C24 C25 1.385(6) . . no
C25 C26 1.367(7) . . no
C26 C27 1.391(6) . . no
C28 C29 1.524(5) . . no
C29 C31B 1.585(8) . . no
C29 C30A 1.572(6) . . no
C30A C31A 1.528(10) . . no
C30B C31B 1.519(10) . . no
C32A C37A 1.40(4) . . no
C32A C33A 1.390(14) . . no
C32B C37B 1.43(5) . . no
C32B C33B 1.376(14) . . no
C33A C34A 1.196(12) . . no
C33B C34B 1.752(12) . . no
C34A C35A 1.371(19) . . no
C34B C35B 1.39(2) . . no
C35A C36A 1.36(3) . . no
C35B C36B 1.39(3) . . no
C36A C37A 1.51(4) . . no
C36B C37B 1.32(5) . . no
C38A C43A 1.40(3) . . no
C38A C39A 1.394(18) . . no
C38B C43B 1.38(3) . . no
C38B C39B 1.408(17) . . no
C39A C40A 1.382(14) . . no
C39B C40B 1.380(15) . . no
C40A C41A 1.370(18) . . no
C40B C41B 1.402(18) . . no
C41A C42A 1.45(2) . . no
C41B C42B 1.33(2) . . no
C42A C43A 1.34(3) . . no
C42B C43B 1.43(2) . . no
C2 H2A 0.9800 . . no
C2 H2B 0.9800 . . no
C2 H2C 0.9800 . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C5 H5 0.9500 . . no
C8 H8 0.9500 . . no
C9 H9 0.9500 . . no
C12 H12 0.9500 . . no
C13 H13 0.9500 . . no
C14 H14 0.9500 . . no
C17 H17 0.9500 . . no
C18 H18 0.9500 . . no
C19 H19 0.9500 . . no
C20 H20 0.9500 . . no
C21 H21 0.9500 . . no
C23 H23 0.9500 . . no
C24 H24 0.9500 . . no
C25 H25 0.9500 . . no
C26 H26 0.9500 . . no
C27 H27 0.9500 . . no
C28 H28A 0.9900 . . no
C28 H28B 0.9900 . . no
C29 H29A 0.92(4) . . no
C29 H29B 0.89(5) . . no
C30A H30B 0.9900 . . no
C30A H30A 0.9900 . . no
C30B H30C 0.9900 . . no
C30B H30D 0.9900 . . no
C31A H31C 0.9900 . . no
C31A H31D 0.9900 . . no
C31B H31B 0.9900 . . no
C31B H31A 0.9900 . . no
C33A H33 0.9500 . . no
C33B H33B 0.9500 . . no
C34A H34 0.9500 . . no
C34B H34B 0.9500 . . no
C35A H35 0.9500 . . no
C35B H35B 0.9500 . . no
C36A H36 0.9500 . . no
C36B H36B 0.9500 . . no
C37A H37 0.9500 . . no
C37B H37B 0.9500 . . no
C39A H39A 0.9500 . . no
C39B H39 0.9500 . . no
C40A H40A 0.9500 . . no
C40B H40 0.9500 . . no
C41A H41A 0.9500 . . no
C41B H41 0.9500 . . no
C42A H42A 0.9500 . . no
C42B H42 0.9500 . . no
C43A H43A 0.9500 . . no
C43B H43 0.9500 . . 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
C3 H3 O2 0.9500 2.4800 3.039(4) 117.00 . yes
C27 H27 O2 0.9500 2.4100 3.334(5) 163.00 . 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
P2B Ru01 P1 C16 -160.25(14) . . . . no
P2B Ru01 P1 C22 85.58(15) . . . . no
P2B Ru01 P1 C28 -42.87(16) . . . . no
O2 Ru01 P1 C16 102.14(13) . . . . no
O2 Ru01 P1 C22 -12.03(15) . . . . no
O2 Ru01 P1 C28 -140.49(14) . . . . no
N1 Ru01 P1 C16 15.56(13) . . . . no
N1 Ru01 P1 C22 -98.61(15) . . . . no
N1 Ru01 P1 C28 132.93(15) . . . . no
C15 Ru01 P1 C16 -64.97(13) . . . . no
C15 Ru01 P1 C22 -179.13(15) . . . . no
C15 Ru01 P1 C28 52.41(15) . . . . no
P1 Ru01 P2B C30B -18.0(3) . . . . no
P1 Ru01 P2B C32B -107.5(4) . . . . no
P1 Ru01 P2B C38B 135.4(5) . . . . no
O1 Ru01 P2B C30B 153.6(3) . . . . no
O1 Ru01 P2B C32B 64.1(4) . . . . no
O1 Ru01 P2B C38B -53.0(5) . . . . no
O2 Ru01 P2B C30B 94.9(3) . . . . no
O2 Ru01 P2B C32B 5.4(4) . . . . no
O2 Ru01 P2B C38B -111.7(5) . . . . no
C15 Ru01 P2B C30B -102.4(3) . . . . no
C15 Ru01 P2B C32B 168.1(4) . . . . no
C15 Ru01 P2B C38B 50.9(5) . . . . no
P2B Ru01 O1 C1 -99.2(2) . . . . no
O2 Ru01 O1 C1 -2.6(2) . . . . no
N1 Ru01 O1 C1 86.4(2) . . . . no
C15 Ru01 O1 C1 165.3(2) . . . . no
P1 Ru01 O2 C1 -173.4(2) . . . . no
P2B Ru01 O2 C1 87.2(2) . . . . no
O1 Ru01 O2 C1 2.7(2) . . . . no
N1 Ru01 O2 C1 -82.4(2) . . . . no
C15 Ru01 O2 C1 -33.5(4) . . . . no
P1 Ru01 N1 C3 96.2(3) . . . . no
P1 Ru01 N1 C7 -86.1(2) . . . . no
O1 Ru01 N1 C3 -75.0(3) . . . . no
O1 Ru01 N1 C7 102.7(2) . . . . no
O2 Ru01 N1 C3 -15.7(3) . . . . no
O2 Ru01 N1 C7 162.0(2) . . . . no
C15 Ru01 N1 C3 179.5(3) . . . . no
C15 Ru01 N1 C7 -2.8(2) . . . . no
P1 Ru01 C15 C11 95.7(2) . . . . no
P1 Ru01 C15 C14 -84.1(3) . . . . no
P2B Ru01 C15 C11 -167.8(2) . . . . no
P2B Ru01 C15 C14 12.5(3) . . . . no
O1 Ru01 C15 C11 -78.9(2) . . . . no
O1 Ru01 C15 C14 101.4(3) . . . . no
O2 Ru01 C15 C11 -47.4(4) . . . . no
O2 Ru01 C15 C14 132.9(3) . . . . no
N1 Ru01 C15 C11 2.1(2) . . . . no
N1 Ru01 C15 C14 -177.6(3) . . . . no
Ru01 P1 C16 C17 -81.9(3) . . . . no
Ru01 P1 C16 C21 95.7(3) . . . . no
C22 P1 C16 C17 43.7(3) . . . . no
C22 P1 C16 C21 -138.6(3) . . . . no
C28 P1 C16 C17 148.4(3) . . . . no
C28 P1 C16 C21 -34.0(3) . . . . no
Ru01 P1 C22 C23 -178.1(2) . . . . no
Ru01 P1 C22 C27 5.4(3) . . . . no
C16 P1 C22 C23 60.7(3) . . . . no
C16 P1 C22 C27 -115.8(3) . . . . no
C28 P1 C22 C23 -41.4(3) . . . . no
C28 P1 C22 C27 142.1(3) . . . . no
Ru01 P1 C28 C29 84.5(3) . . . . no
C16 P1 C28 C29 -152.0(3) . . . . no
C22 P1 C28 C29 -50.5(3) . . . . no
Ru01 P2B C30B C31B 86.5(5) . . . . no
C32B P2B C30B C31B -164.4(6) . . . . no
C38B P2B C30B C31B -66.6(7) . . . . no
Ru01 P2B C32B C33B 78.4(10) . . . . no
Ru01 P2B C32B C37B -88.5(19) . . . . no
C30B P2B C32B C33B -32.2(9) . . . . no
C30B P2B C32B C37B 161(2) . . . . no
C38B P2B C32B C33B -152.7(10) . . . . no
C38B P2B C32B C37B 40(2) . . . . no
Ru01 P2B C38B C39B 175.8(8) . . . . no
Ru01 P2B C38B C43B -6.3(16) . . . . no
C30B P2B C38B C39B -33.3(13) . . . . no
C30B P2B C38B C43B 144.6(13) . . . . no
C32B P2B C38B C39B 53.8(11) . . . . no
C32B P2B C38B C43B -128.3(14) . . . . no
Ru01 O1 C1 O2 4.6(4) . . . . no
Ru01 O1 C1 C2 -175.2(3) . . . . no
Ru01 O2 C1 O1 -4.6(4) . . . . no
Ru01 O2 C1 C2 175.3(3) . . . . no
Ru01 N1 C3 C4 177.5(3) . . . . no
C7 N1 C3 C4 -0.1(5) . . . . no
Ru01 N1 C7 C6 -178.4(2) . . . . no
Ru01 N1 C7 C11 2.9(3) . . . . no
C3 N1 C7 C6 -0.5(5) . . . . no
C3 N1 C7 C11 -179.2(3) . . . . no
N1 C3 C4 C5 0.2(6) . . . . no
C3 C4 C5 C6 0.3(5) . . . . no
C4 C5 C6 C7 -0.8(5) . . . . no
C4 C5 C6 C8 178.8(3) . . . . no
C5 C6 C7 N1 0.9(5) . . . . no
C5 C6 C7 C11 179.6(3) . . . . no
C8 C6 C7 N1 -178.7(3) . . . . no
C8 C6 C7 C11 -0.1(5) . . . . no
C5 C6 C8 C9 -179.3(3) . . . . no
C7 C6 C8 C9 0.3(5) . . . . no
N1 C7 C11 C10 177.9(3) . . . . no
N1 C7 C11 C15 -1.1(4) . . . . no
C6 C7 C11 C10 -0.8(5) . . . . no
C6 C7 C11 C15 -179.8(3) . . . . no
C6 C8 C9 C10 0.4(5) . . . . no
C8 C9 C10 C11 -1.2(5) . . . . no
C8 C9 C10 C12 178.1(4) . . . . no
C9 C10 C11 C7 1.4(5) . . . . no
C9 C10 C11 C15 -179.6(3) . . . . no
C12 C10 C11 C7 -178.0(3) . . . . no
C12 C10 C11 C15 1.0(5) . . . . no
C9 C10 C12 C13 180.0(4) . . . . no
C11 C10 C12 C13 -0.7(5) . . . . no
C7 C11 C15 Ru01 -1.3(3) . . . . no
C7 C11 C15 C14 178.5(3) . . . . no
C10 C11 C15 Ru01 179.7(2) . . . . no
C10 C11 C15 C14 -0.5(4) . . . . no
C10 C12 C13 C14 -0.1(6) . . . . no
C12 C13 C14 C15 0.7(5) . . . . no
C13 C14 C15 Ru01 179.4(3) . . . . no
C13 C14 C15 C11 -0.4(5) . . . . no
P1 C16 C17 C18 178.8(3) . . . . no
C21 C16 C17 C18 1.0(5) . . . . no
P1 C16 C21 C20 179.9(3) . . . . no
C17 C16 C21 C20 -2.5(5) . . . . no
C16 C17 C18 C19 1.6(6) . . . . no
C17 C18 C19 C20 -2.9(6) . . . . no
C18 C19 C20 C21 1.5(6) . . . . no
C19 C20 C21 C16 1.2(5) . . . . no
P1 C22 C23 C24 -177.3(3) . . . . no
C27 C22 C23 C24 -0.7(6) . . . . no
P1 C22 C27 C26 176.9(3) . . . . no
C23 C22 C27 C26 0.3(6) . . . . no
C22 C23 C24 C25 0.7(6) . . . . no
C23 C24 C25 C26 -0.3(7) . . . . no
C24 C25 C26 C27 -0.1(7) . . . . no
C25 C26 C27 C22 0.2(6) . . . . no
P1 C28 C29 C31B -75.7(4) . . . . no
C28 C29 C31B C30B 85.5(5) . . . . no
P2B C30B C31B C29 -112.4(5) . . . . no
P2B C32B C33B C34B -159.9(7) . . . . no
C37B C32B C33B C34B 8(2) . . . . no
P2B C32B C37B C36B -180(3) . . . . no
C33B C32B C37B C36B 12(5) . . . . no
C32B C33B C34B C35B -24.3(13) . . . . no
C33B C34B C35B C36B 23(2) . . . . no
C34B C35B C36B C37B -6(3) . . . . no
C35B C36B C37B C32B -15(5) . . . . no
P2B C38B C39B C40B 176.4(8) . . . . no
C43B C38B C39B C40B -1(2) . . . . no
P2B C38B C43B C42B -175.9(13) . . . . no
C39B C38B C43B C42B 2(3) . . . . no
C38B C39B C40B C41B 0.2(15) . . . . no
C39B C40B C41B C42B 0.4(19) . . . . no
C40B C41B C42B C43B 0(2) . . . . no
C41B C42B C43B C38B -1(3) . . . . no
