#------------------------------------------------------------------------------
#$Date: 2023-04-04 12:27:34 +0300 (Tue, 04 Apr 2023) $
#$Revision: 282244 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/83/1568383.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_1568383
loop_
_publ_author_name
'Schlenker, Kevin'
'Casselman, Lillee K.'
'VanderLinden, Ryan T.'
'Saouma, Caroline T.'
_publ_section_title
;
 Large changes in hydricity as a function of charge and not metal in
 (PNP)M--H (de)hydrogenation catalysts that undergo metal--ligand
 cooperativity
;
_journal_issue                   5
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              1358
_journal_page_last               1368
_journal_paper_doi               10.1039/D2CY01349E
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C36 H68 K N O4 P2 Ru'
_chemical_formula_sum            'C36 H68 K N O4 P2 Ru'
_chemical_formula_weight         781.02
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-07-22 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1580(10)
_cell_length_b                   17.5241(8)
_cell_length_c                   19.0088(15)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.77
_cell_measurement_theta_min      2.30
_cell_volume                     4050.0(5)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER APEX II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            85664
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.333
_diffrn_reflns_theta_min         1.580
_diffrn_source                   'Fine focused sealed tube'
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.7123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       prism
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.135
_refine_diff_density_max         1.083
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         19628
_refine_ls_number_restraints     308
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0279P)²+1.8548P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0924
_reflns_Friedel_coverage         0.844
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                15828
_reflns_number_total             19628
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cy01349e2.cif
_cod_data_source_block           20210714CS_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1568382--1568383.cif.
;
_cod_database_code               1568383
_shelx_shelxl_version_number     2017/1
_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   0.874
_shelx_estimated_absorpt_t_max   0.923
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
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 0.66354(2) 0.65861(2) 0.25995(2) 0.01374(4) Uani 1 1 d D . . . .
H1A H 0.539(3) 0.693(2) 0.256(2) 0.043(12) Uiso 1 1 d D . . . .
H1B H 0.782(3) 0.617(2) 0.270(2) 0.049(13) Uiso 1 1 d D . . . .
K1 K 0.38136(6) 0.59997(4) 0.24406(7) 0.0459(3) Uani 1 1 d . . . . .
P2 P 0.68090(6) 0.63941(4) 0.13964(4) 0.01594(14) Uani 1 1 d . . . . .
P3 P 0.65520(7) 0.63437(4) 0.37930(4) 0.01651(13) Uani 1 1 d . . . . .
C5A C 0.6200(16) 0.5484(12) 0.1342(8) 0.013(2) Uani 0.44(2) 1 d D U P A 1
H5A H 0.602120 0.527587 0.089456 0.016 Uiso 0.44(2) 1 calc R U P A 1
C6A C 0.599(3) 0.5080(12) 0.1930(10) 0.0135(19) Uani 0.44(2) 1 d D U P A 1
N4A N 0.603(3) 0.5422(12) 0.2597(10) 0.0124(19) Uani 0.44(2) 1 d D U P A 1
C7A C 0.5730(16) 0.4271(12) 0.1860(10) 0.015(2) Uani 0.44(2) 1 d D U P A 1
H7A H 0.573492 0.401827 0.141829 0.018 Uiso 0.44(2) 1 calc R U P A 1
C8A C 0.5468(15) 0.3877(10) 0.2510(14) 0.016(2) Uani 0.44(2) 1 d D U P A 1
H8A H 0.537604 0.333915 0.251544 0.020 Uiso 0.44(2) 1 calc R U P A 1
C9A C 0.5360(18) 0.4281(11) 0.3098(9) 0.018(2) Uani 0.44(2) 1 d D U P A 1
H9A H 0.499432 0.405039 0.348545 0.021 Uiso 0.44(2) 1 calc R U P A 1
C10A C 0.575(3) 0.5017(13) 0.3177(9) 0.014(2) Uani 0.44(2) 1 d D U P A 1
C11A C 0.5750(16) 0.5484(11) 0.3860(8) 0.014(2) Uani 0.44(2) 1 d D U P A 1
H11A H 0.604740 0.516600 0.424586 0.017 Uiso 0.44(2) 1 calc R U P A 1
H11B H 0.498291 0.562006 0.398205 0.017 Uiso 0.44(2) 1 calc R U P A 1
C5B C 0.5875(13) 0.5414(8) 0.3785(7) 0.019(2) Uani 0.56(2) 1 d D U P A 2
H5B H 0.559632 0.519211 0.420490 0.022 Uiso 0.56(2) 1 calc R U P A 2
C6B C 0.579(3) 0.5054(10) 0.3159(8) 0.0156(17) Uani 0.56(2) 1 d D U P A 2
N4B N 0.600(2) 0.5420(9) 0.2517(8) 0.0153(18) Uani 0.56(2) 1 d D U P A 2
C7B C 0.5484(14) 0.4250(9) 0.3179(8) 0.0190(18) Uani 0.56(2) 1 d D U P A 2
H7B H 0.542115 0.397049 0.360585 0.023 Uiso 0.56(2) 1 calc R U P A 2
C8B C 0.5287(11) 0.3908(8) 0.2492(12) 0.0196(19) Uani 0.56(2) 1 d D U P A 2
H8B H 0.496691 0.341491 0.246121 0.023 Uiso 0.56(2) 1 calc R U P A 2
C9B C 0.5549(12) 0.4279(10) 0.1910(9) 0.0178(18) Uani 0.56(2) 1 d D U P A 2
H9B H 0.548920 0.401858 0.147346 0.021 Uiso 0.56(2) 1 calc R U P A 2
C10B C 0.591(2) 0.5029(11) 0.1907(8) 0.0169(18) Uani 0.56(2) 1 d D U P A 2
C11B C 0.6050(12) 0.5503(10) 0.1241(7) 0.0150(19) Uani 0.56(2) 1 d D U P A 2
H11C H 0.531658 0.562643 0.104645 0.018 Uiso 0.56(2) 1 calc R U P A 2
H11D H 0.644916 0.519514 0.088673 0.018 Uiso 0.56(2) 1 calc R U P A 2
C12 C 0.7184(2) 0.75520(16) 0.26614(18) 0.0212(5) Uani 1 1 d . . . . .
O13 O 0.7540(2) 0.81713(13) 0.27125(14) 0.0363(6) Uani 1 1 d . . . . .
C14 C 0.8275(3) 0.6214(2) 0.10898(16) 0.0252(6) Uani 1 1 d . . . . .
C15 C 0.8422(4) 0.6143(2) 0.02876(17) 0.0344(8) Uani 1 1 d . . . . .
H15A H 0.917533 0.598107 0.018262 0.052 Uiso 1 1 calc R U . . .
H15B H 0.828058 0.663890 0.006643 0.052 Uiso 1 1 calc R U . . .
H15C H 0.790243 0.576509 0.010328 0.052 Uiso 1 1 calc R U . . .
C16 C 0.8631(3) 0.5449(2) 0.14127(19) 0.0310(8) Uani 1 1 d . . . . .
H16A H 0.942459 0.538164 0.134837 0.047 Uiso 1 1 calc R U . . .
H16B H 0.823788 0.503154 0.117952 0.047 Uiso 1 1 calc R U . . .
H16C H 0.845720 0.544676 0.191612 0.047 Uiso 1 1 calc R U . . .
C17 C 0.9036(3) 0.6843(3) 0.1366(2) 0.0392(10) Uani 1 1 d . . . . .
H17A H 0.979860 0.672250 0.124105 0.059 Uiso 1 1 calc R U . . .
H17B H 0.896873 0.687638 0.187896 0.059 Uiso 1 1 calc R U . . .
H17C H 0.882811 0.733235 0.115508 0.059 Uiso 1 1 calc R U . . .
C18 C 0.6093(3) 0.70396(19) 0.07364(17) 0.0260(7) Uani 1 1 d . . . . .
C19 C 0.5933(4) 0.6698(2) -0.00067(17) 0.0354(9) Uani 1 1 d . . . . .
H19A H 0.544591 0.703007 -0.028114 0.053 Uiso 1 1 calc R U . . .
H19B H 0.560356 0.618979 0.003276 0.053 Uiso 1 1 calc R U . . .
H19C H 0.664727 0.665923 -0.024267 0.053 Uiso 1 1 calc R U . . .
C20 C 0.6727(5) 0.7801(2) 0.0684(2) 0.0445(11) Uani 1 1 d . . . . .
H20A H 0.628883 0.817123 0.041821 0.067 Uiso 1 1 calc R U . . .
H20B H 0.742957 0.771645 0.044386 0.067 Uiso 1 1 calc R U . . .
H20C H 0.686549 0.799969 0.115830 0.067 Uiso 1 1 calc R U . . .
C21 C 0.4936(4) 0.7206(2) 0.1023(2) 0.0380(9) Uani 1 1 d . . . . .
H21A H 0.456365 0.757121 0.071359 0.057 Uiso 1 1 calc R U . . .
H21B H 0.499390 0.742239 0.149732 0.057 Uiso 1 1 calc R U . . .
H21C H 0.451139 0.673109 0.104193 0.057 Uiso 1 1 calc R U . . .
C22 C 0.7952(3) 0.6142(2) 0.42075(17) 0.0236(6) Uani 1 1 d . . . . .
C23 C 0.8344(3) 0.5380(2) 0.39103(18) 0.0312(7) Uani 1 1 d . . . . .
H23A H 0.911065 0.529300 0.404862 0.047 Uiso 1 1 calc R U . . .
H23B H 0.829076 0.538920 0.339600 0.047 Uiso 1 1 calc R U . . .
H23C H 0.788318 0.496721 0.409563 0.047 Uiso 1 1 calc R U . . .
C24 C 0.8757(3) 0.6766(2) 0.39904(19) 0.0357(9) Uani 1 1 d . . . . .
H24A H 0.947570 0.666692 0.420465 0.054 Uiso 1 1 calc R U . . .
H24B H 0.848088 0.726198 0.415004 0.054 Uiso 1 1 calc R U . . .
H24C H 0.883028 0.676973 0.347706 0.054 Uiso 1 1 calc R U . . .
C25 C 0.7967(4) 0.6075(3) 0.50144(19) 0.0374(9) Uani 1 1 d . . . . .
H25A H 0.871627 0.596239 0.517313 0.056 Uiso 1 1 calc R U . . .
H25B H 0.747277 0.566319 0.516164 0.056 Uiso 1 1 calc R U . . .
H25C H 0.772096 0.655760 0.522240 0.056 Uiso 1 1 calc R U . . .
C26 C 0.5727(4) 0.69702(19) 0.44083(19) 0.0324(9) Uani 1 1 d . . . . .
C27 C 0.6341(5) 0.7725(2) 0.4530(2) 0.0571(17) Uani 1 1 d . . . . .
H27A H 0.585558 0.808495 0.477326 0.086 Uiso 1 1 calc R U . . .
H27B H 0.656381 0.794006 0.407631 0.086 Uiso 1 1 calc R U . . .
H27C H 0.699475 0.763009 0.481871 0.086 Uiso 1 1 calc R U . . .
C28 C 0.5455(4) 0.6598(2) 0.51263(18) 0.0376(9) Uani 1 1 d . . . . .
H28A H 0.487087 0.688893 0.535912 0.056 Uiso 1 1 calc R U . . .
H28B H 0.611402 0.659687 0.542304 0.056 Uiso 1 1 calc R U . . .
H28C H 0.520763 0.607178 0.505106 0.056 Uiso 1 1 calc R U . . .
C29 C 0.4636(4) 0.7141(3) 0.4053(2) 0.0576(16) Uani 1 1 d . . . . .
H29A H 0.422768 0.751587 0.433236 0.086 Uiso 1 1 calc R U . . .
H29B H 0.420516 0.667000 0.401537 0.086 Uiso 1 1 calc R U . . .
H29C H 0.477078 0.734707 0.358143 0.086 Uiso 1 1 calc R U . . .
O30 O 0.2980(3) 0.54336(18) 0.1242(2) 0.0539(5) Uani 1 1 d D U . . .
C31 C 0.3134(4) 0.4657(3) 0.1025(3) 0.0563(6) Uani 1 1 d D U . . .
H31A H 0.308712 0.431186 0.143644 0.068 Uiso 1 1 calc R U . . .
H31B H 0.386648 0.459391 0.080542 0.068 Uiso 1 1 calc R U . . .
C32 C 0.2240(4) 0.4467(3) 0.0501(3) 0.0588(6) Uani 1 1 d D U . . .
H32A H 0.256450 0.430546 0.004729 0.071 Uiso 1 1 calc R U . . .
H32B H 0.176955 0.404893 0.068131 0.071 Uiso 1 1 calc R U . . .
C33 C 0.1590(5) 0.5175(3) 0.0411(3) 0.0561(6) Uani 1 1 d D U . . .
H33A H 0.089650 0.515244 0.068372 0.067 Uiso 1 1 calc R U . . .
H33B H 0.141438 0.526554 -0.009042 0.067 Uiso 1 1 calc R U . . .
C34 C 0.2332(4) 0.5773(3) 0.0689(3) 0.0523(4) Uani 1 1 d D U . . .
H34A H 0.281735 0.596596 0.031006 0.063 Uiso 1 1 calc R U . . .
H34B H 0.189795 0.620636 0.087551 0.063 Uiso 1 1 calc R U . . .
O35 O 0.2171(3) 0.54217(19) 0.31943(19) 0.0523(4) Uani 1 1 d D U . . .
C36 C 0.1132(4) 0.5500(2) 0.2834(3) 0.0485(6) Uani 1 1 d D U . . .
H36A H 0.123402 0.575674 0.237483 0.058 Uiso 1 1 calc R U . . .
H36B H 0.060943 0.580222 0.312017 0.058 Uiso 1 1 calc R U . . .
C37 C 0.0714(4) 0.4702(2) 0.2732(3) 0.0475(6) Uani 1 1 d D U . . .
H37A H 0.100447 0.447434 0.229306 0.057 Uiso 1 1 calc R U . . .
H37B H -0.009964 0.468830 0.272101 0.057 Uiso 1 1 calc R U . . .
C38 C 0.1158(4) 0.4295(3) 0.3373(3) 0.0479(6) Uani 1 1 d D U . . .
H38A H 0.069522 0.439188 0.379257 0.058 Uiso 1 1 calc R U . . .
H38B H 0.121069 0.373756 0.329374 0.058 Uiso 1 1 calc R U . . .
C39 C 0.2278(4) 0.4650(3) 0.3450(3) 0.0505(6) Uani 1 1 d D U . . .
H39A H 0.251108 0.464923 0.394933 0.061 Uiso 1 1 calc R U . . .
H39B H 0.282859 0.436610 0.317013 0.061 Uiso 1 1 calc R U . . .
O40 O 0.2435(3) 0.72164(16) 0.24258(18) 0.0495(5) Uani 1 1 d D U . . .
C41 C 0.2249(4) 0.7719(3) 0.1847(3) 0.0479(6) Uani 1 1 d D U . . .
H41A H 0.181295 0.745802 0.147864 0.057 Uiso 1 1 calc R U . . .
H41B H 0.295831 0.788095 0.163972 0.057 Uiso 1 1 calc R U . . .
C42 C 0.1637(4) 0.8393(2) 0.2120(2) 0.0481(6) Uani 1 1 d D U . . .
H42A H 0.104711 0.854663 0.179038 0.058 Uiso 1 1 calc R U . . .
H42B H 0.213901 0.883144 0.219253 0.058 Uiso 1 1 calc R U . . .
C43 C 0.1157(4) 0.8123(3) 0.2817(3) 0.0514(6) Uani 1 1 d D U . . .
H43A H 0.107937 0.854999 0.315438 0.062 Uiso 1 1 calc R U . . .
H43B H 0.043210 0.787592 0.274945 0.062 Uiso 1 1 calc R U . . .
C44 C 0.1997(4) 0.7568(3) 0.3054(3) 0.0520(6) Uani 1 1 d D U . . .
H44A H 0.258743 0.783004 0.331794 0.062 Uiso 1 1 calc R U . . .
H44B H 0.165978 0.717760 0.336287 0.062 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'
K K 0.2009 0.2494 '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'
H H 0.0000 0.0000 '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
C12 Ru1 N4A 176.0(6) . . ?
C12 Ru1 N4B 179.0(7) . . ?
C12 Ru1 P3 97.09(11) . . ?
N4A Ru1 P3 79.3(5) . . ?
N4B Ru1 P3 83.3(4) . . ?
C12 Ru1 P2 99.49(11) . . ?
N4A Ru1 P2 83.8(5) . . ?
N4B Ru1 P2 80.0(4) . . ?
P3 Ru1 P2 160.88(2) . . ?
C12 Ru1 H1A 89.7(14) . . ?
N4A Ru1 H1A 92.2(17) . . ?
N4B Ru1 H1A 91.2(16) . . ?
P3 Ru1 H1A 94.4(16) . . ?
P2 Ru1 H1A 95.2(16) . . ?
C12 Ru1 H1B 95.0(15) . . ?
N4A Ru1 H1B 82.8(18) . . ?
N4B Ru1 H1B 84.1(17) . . ?
P3 Ru1 H1B 81.0(16) . . ?
P2 Ru1 H1B 88.1(16) . . ?
H1A Ru1 H1B 174(2) . . ?
O35 K1 O30 91.88(12) . . ?
O35 K1 O40 80.84(10) . . ?
O30 K1 O40 92.77(10) . . ?
O35 K1 N4B 122.6(3) . . ?
O30 K1 N4B 105.3(3) . . ?
O40 K1 N4B 149.0(3) . . ?
O35 K1 N4A 120.7(4) . . ?
O30 K1 N4A 108.1(4) . . ?
O40 K1 N4A 148.3(4) . . ?
O35 K1 C36 22.86(10) . . ?
O30 K1 C36 74.56(12) . . ?
O40 K1 C36 67.59(10) . . ?
N4B K1 C36 141.1(3) . . ?
N4A K1 C36 140.1(4) . . ?
O35 K1 H1A 140.2(10) . . ?
O30 K1 H1A 126.8(10) . . ?
O40 K1 H1A 87.7(8) . . ?
N4B K1 H1A 61.2(8) . . ?
N4A K1 H1A 60.7(8) . . ?
C36 K1 H1A 149.2(9) . . ?
C5A P2 C18 107.9(5) . . ?
C11B P2 C18 99.8(4) . . ?
C5A P2 C14 103.0(7) . . ?
C11B P2 C14 106.3(5) . . ?
C18 P2 C14 109.01(16) . . ?
C5A P2 Ru1 98.7(5) . . ?
C11B P2 Ru1 103.6(4) . . ?
C18 P2 Ru1 121.51(11) . . ?
C14 P2 Ru1 114.29(10) . . ?
C11A P3 C26 98.9(5) . . ?
C5B P3 C26 106.5(5) . . ?
C11A P3 C22 107.4(6) . . ?
C5B P3 C22 103.9(5) . . ?
C26 P3 C22 108.98(18) . . ?
C11A P3 Ru1 104.3(5) . . ?
C5B P3 Ru1 100.1(4) . . ?
C26 P3 Ru1 121.57(12) . . ?
C22 P3 Ru1 113.60(11) . . ?
C6A C5A P2 120.5(14) . . ?
C6A C5A H5A 119.7 . . ?
P2 C5A H5A 119.7 . . ?
C5A C6A N4A 121.1(16) . . ?
C5A C6A C7A 118.5(18) . . ?
N4A C6A C7A 120.4(14) . . ?
C10A N4A C6A 120.0(14) . . ?
C10A N4A Ru1 125.3(12) . . ?
C6A N4A Ru1 114.7(12) . . ?
C10A N4A K1 92(2) . . ?
C6A N4A K1 91.1(18) . . ?
Ru1 N4A K1 89.2(10) . . ?
C8A C7A C6A 115.6(17) . . ?
C8A C7A H7A 122.2 . . ?
C6A C7A H7A 122.2 . . ?
C9A C8A C7A 119.0(14) . . ?
C9A C8A H8A 120.5 . . ?
C7A C8A H8A 120.5 . . ?
C8A C9A C10A 124(2) . . ?
C8A C9A H9A 118.2 . . ?
C10A C9A H9A 118.2 . . ?
N4A C10A C9A 119.2(15) . . ?
N4A C10A C11A 114.1(17) . . ?
C9A C10A C11A 126.1(19) . . ?
C10A C11A P3 112.8(14) . . ?
C10A C11A H11A 109.0 . . ?
P3 C11A H11A 109.0 . . ?
C10A C11A H11B 109.0 . . ?
P3 C11A H11B 109.0 . . ?
H11A C11A H11B 107.8 . . ?
C6B C5B P3 117.4(11) . . ?
C6B C5B H5B 121.3 . . ?
P3 C5B H5B 121.3 . . ?
C5B C6B N4B 122.5(14) . . ?
C5B C6B C7B 116.7(15) . . ?
N4B C6B C7B 120.8(12) . . ?
C10B N4B C6B 119.9(11) . . ?
C10B N4B Ru1 124.5(11) . . ?
C6B N4B Ru1 115.4(10) . . ?
C10B N4B K1 93.2(16) . . ?
C6B N4B K1 91.9(18) . . ?
Ru1 N4B K1 89.9(8) . . ?
C8B C7B C6B 114.5(15) . . ?
C8B C7B H7B 122.7 . . ?
C6B C7B H7B 122.7 . . ?
C9B C8B C7B 120.6(11) . . ?
C9B C8B H8B 119.7 . . ?
C7B C8B H8B 119.7 . . ?
C8B C9B C10B 123.1(16) . . ?
C8B C9B H9B 118.5 . . ?
C10B C9B H9B 118.5 . . ?
N4B C10B C9B 120.4(13) . . ?
N4B C10B C11B 115.2(13) . . ?
C9B C10B C11B 123.8(15) . . ?
C10B C11B P2 112.8(9) . . ?
C10B C11B H11C 109.0 . . ?
P2 C11B H11C 109.0 . . ?
C10B C11B H11D 109.0 . . ?
P2 C11B H11D 109.0 . . ?
H11C C11B H11D 107.8 . . ?
O13 C12 Ru1 178.9(3) . . ?
C17 C14 C16 108.7(3) . . ?
C17 C14 C15 109.1(3) . . ?
C16 C14 C15 107.0(3) . . ?
C17 C14 P2 110.0(2) . . ?
C16 C14 P2 106.7(2) . . ?
C15 C14 P2 115.2(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C18 C20 108.4(3) . . ?
C21 C18 C19 106.4(3) . . ?
C20 C18 C19 109.8(3) . . ?
C21 C18 P2 107.3(2) . . ?
C20 C18 P2 109.2(3) . . ?
C19 C18 P2 115.5(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 109.1(3) . . ?
C24 C22 C25 108.5(3) . . ?
C23 C22 C25 107.4(3) . . ?
C24 C22 P3 109.1(2) . . ?
C23 C22 P3 106.8(2) . . ?
C25 C22 P3 115.9(3) . . ?
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 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C29 C26 C27 108.8(4) . . ?
C29 C26 C28 106.8(3) . . ?
C27 C26 C28 109.5(3) . . ?
C29 C26 P3 107.6(3) . . ?
C27 C26 P3 109.6(3) . . ?
C28 C26 P3 114.4(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 O30 C34 104.7(4) . . ?
C31 O30 K1 123.1(3) . . ?
C34 O30 K1 132.3(3) . . ?
O30 C31 C32 107.8(4) . . ?
O30 C31 H31A 110.2 . . ?
C32 C31 H31A 110.2 . . ?
O30 C31 H31B 110.2 . . ?
C32 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
C33 C32 C31 106.0(4) . . ?
C33 C32 H32A 110.5 . . ?
C31 C32 H32A 110.5 . . ?
C33 C32 H32B 110.5 . . ?
C31 C32 H32B 110.5 . . ?
H32A C32 H32B 108.7 . . ?
C32 C33 C34 103.1(4) . . ?
C32 C33 H33A 111.1 . . ?
C34 C33 H33A 111.1 . . ?
C32 C33 H33B 111.1 . . ?
C34 C33 H33B 111.1 . . ?
H33A C33 H33B 109.1 . . ?
O30 C34 C33 107.5(4) . . ?
O30 C34 H34A 110.2 . . ?
C33 C34 H34A 110.2 . . ?
O30 C34 H34B 110.2 . . ?
C33 C34 H34B 110.2 . . ?
H34A C34 H34B 108.5 . . ?
C36 O35 C39 109.2(4) . . ?
C36 O35 K1 111.4(3) . . ?
C39 O35 K1 118.1(3) . . ?
O35 C36 C37 105.6(3) . . ?
O35 C36 K1 45.7(2) . . ?
C37 C36 K1 121.8(3) . . ?
O35 C36 H36A 110.6 . . ?
C37 C36 H36A 110.6 . . ?
K1 C36 H36A 64.9 . . ?
O35 C36 H36B 110.6 . . ?
C37 C36 H36B 110.6 . . ?
K1 C36 H36B 126.1 . . ?
H36A C36 H36B 108.8 . . ?
C36 C37 C38 102.4(4) . . ?
C36 C37 H37A 111.3 . . ?
C38 C37 H37A 111.3 . . ?
C36 C37 H37B 111.3 . . ?
C38 C37 H37B 111.3 . . ?
H37A C37 H37B 109.2 . . ?
C39 C38 C37 101.9(4) . . ?
C39 C38 H38A 111.4 . . ?
C37 C38 H38A 111.4 . . ?
C39 C38 H38B 111.4 . . ?
C37 C38 H38B 111.4 . . ?
H38A C38 H38B 109.3 . . ?
O35 C39 C38 105.9(4) . . ?
O35 C39 H39A 110.6 . . ?
C38 C39 H39A 110.6 . . ?
O35 C39 H39B 110.6 . . ?
C38 C39 H39B 110.6 . . ?
H39A C39 H39B 108.7 . . ?
C41 O40 C44 108.4(3) . . ?
C41 O40 K1 126.2(3) . . ?
C44 O40 K1 123.7(2) . . ?
O40 C41 C42 107.5(4) . . ?
O40 C41 H41A 110.2 . . ?
C42 C41 H41A 110.2 . . ?
O40 C41 H41B 110.2 . . ?
C42 C41 H41B 110.2 . . ?
H41A C41 H41B 108.5 . . ?
C41 C42 C43 104.3(4) . . ?
C41 C42 H42A 110.9 . . ?
C43 C42 H42A 110.9 . . ?
C41 C42 H42B 110.9 . . ?
C43 C42 H42B 110.9 . . ?
H42A C42 H42B 108.9 . . ?
C44 C43 C42 101.8(4) . . ?
C44 C43 H43A 111.4 . . ?
C42 C43 H43A 111.4 . . ?
C44 C43 H43B 111.4 . . ?
C42 C43 H43B 111.4 . . ?
H43A C43 H43B 109.3 . . ?
O40 C44 C43 106.5(4) . . ?
O40 C44 H44A 110.4 . . ?
C43 C44 H44A 110.4 . . ?
O40 C44 H44B 110.4 . . ?
C43 C44 H44B 110.4 . . ?
H44A C44 H44B 108.6 . . ?
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 C12 1.823(3) . ?
Ru1 N4A 2.167(19) . ?
Ru1 N4B 2.189(15) . ?
Ru1 P3 2.3104(8) . ?
Ru1 P2 2.3212(8) . ?
Ru1 H1A 1.63(3) . ?
Ru1 H1B 1.63(3) . ?
K1 O35 2.658(4) . ?
K1 O30 2.683(4) . ?
K1 O40 2.712(3) . ?
K1 N4B 2.85(3) . ?
K1 N4A 2.90(4) . ?
K1 C36 3.458(5) . ?
K1 H1A 2.53(4) . ?
P2 C5A 1.76(2) . ?
P2 C11B 1.838(16) . ?
P2 C18 1.900(3) . ?
P2 C14 1.901(4) . ?
P3 C11A 1.80(2) . ?
P3 C5B 1.825(14) . ?
P3 C26 1.892(3) . ?
P3 C22 1.908(3) . ?
C5A C6A 1.349(10) . ?
C5A H5A 0.9500 . ?
C6A N4A 1.40(2) . ?
C6A C7A 1.46(2) . ?
N4A C10A 1.36(2) . ?
C7A C8A 1.45(3) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.33(3) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.38(3) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.535(10) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C5B C6B 1.351(10) . ?
C5B H5B 0.9500 . ?
C6B N4B 1.405(19) . ?
C6B C7B 1.46(2) . ?
N4B C10B 1.350(19) . ?
C7B C8B 1.46(3) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.32(2) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.38(2) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.524(10) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12 O13 1.172(3) . ?
C14 C17 1.533(5) . ?
C14 C16 1.536(5) . ?
C14 C15 1.540(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C21 1.538(6) . ?
C18 C20 1.545(5) . ?
C18 C19 1.546(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.524(5) . ?
C22 C23 1.527(5) . ?
C22 C25 1.538(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C29 1.518(7) . ?
C26 C27 1.536(6) . ?
C26 C28 1.549(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O30 C31 1.435(5) . ?
O30 C34 1.443(6) . ?
C31 C32 1.511(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.482(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.481(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
O35 C36 1.443(6) . ?
O35 C39 1.442(5) . ?
C36 C37 1.501(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.512(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.505(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
O40 C41 1.427(5) . ?
O40 C44 1.445(6) . ?
C41 C42 1.490(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.523(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.481(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
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
C18 P2 C5A C6A -138.6(18) . . . . ?
C14 P2 C5A C6A 106.2(19) . . . . ?
Ru1 P2 C5A C6A -11.4(19) . . . . ?
P2 C5A C6A N4A 13(3) . . . . ?
P2 C5A C6A C7A -165.7(18) . . . . ?
C5A C6A N4A C10A 176(3) . . . . ?
C7A C6A N4A C10A -6(5) . . . . ?
C5A C6A N4A Ru1 -6(4) . . . . ?
C7A C6A N4A Ru1 172(2) . . . . ?
C5A C6A N4A K1 83(2) . . . . ?
C7A C6A N4A K1 -98(2) . . . . ?
C5A C6A C7A C8A -178(2) . . . . ?
N4A C6A C7A C8A 4(3) . . . . ?
C6A C7A C8A C9A 7(3) . . . . ?
C7A C8A C9A C10A -17(3) . . . . ?
C6A N4A C10A C9A -3(5) . . . . ?
Ru1 N4A C10A C9A 179(2) . . . . ?
K1 N4A C10A C9A 89(3) . . . . ?
C6A N4A C10A C11A -175(3) . . . . ?
Ru1 N4A C10A C11A 7(5) . . . . ?
K1 N4A C10A C11A -83(3) . . . . ?
C8A C9A C10A N4A 16(5) . . . . ?
C8A C9A C10A C11A -174(3) . . . . ?
N4A C10A C11A P3 -20(4) . . . . ?
C9A C10A C11A P3 169(3) . . . . ?
C26 P3 C11A C10A 148.0(18) . . . . ?
C22 P3 C11A C10A -98.8(18) . . . . ?
Ru1 P3 C11A C10A 22.1(19) . . . . ?
C26 P3 C5B C6B 139.0(18) . . . . ?
C22 P3 C5B C6B -106.0(18) . . . . ?
Ru1 P3 C5B C6B 11.6(19) . . . . ?
P3 C5B C6B N4B -12(4) . . . . ?
P3 C5B C6B C7B 166.2(17) . . . . ?
C5B C6B N4B C10B 180(3) . . . . ?
C7B C6B N4B C10B 2(4) . . . . ?
C5B C6B N4B Ru1 5(4) . . . . ?
C7B C6B N4B Ru1 -172.9(19) . . . . ?
C5B C6B N4B K1 -86(3) . . . . ?
C7B C6B N4B K1 96(2) . . . . ?
C5B C6B C7B C8B 174(2) . . . . ?
N4B C6B C7B C8B -8(4) . . . . ?
C6B C7B C8B C9B 11(2) . . . . ?
C7B C8B C9B C10B -7(2) . . . . ?
C6B N4B C10B C9B 3(4) . . . . ?
Ru1 N4B C10B C9B 176.7(17) . . . . ?
K1 N4B C10B C9B -91(2) . . . . ?
C6B N4B C10B C11B 174(2) . . . . ?
Ru1 N4B C10B C11B -12(3) . . . . ?
K1 N4B C10B C11B 80.3(17) . . . . ?
C8B C9B C10B N4B 0(3) . . . . ?
C8B C9B C10B C11B -170.7(16) . . . . ?
N4B C10B C11B P2 21(2) . . . . ?
C9B C10B C11B P2 -167.6(18) . . . . ?
C18 P2 C11B C10B -146.1(12) . . . . ?
C14 P2 C11B C10B 100.7(13) . . . . ?
Ru1 P2 C11B C10B -20.1(13) . . . . ?
C5A P2 C18 C21 71.8(7) . . . . ?
C11B P2 C18 C21 71.9(6) . . . . ?
C14 P2 C18 C21 -177.0(2) . . . . ?
Ru1 P2 C18 C21 -40.8(3) . . . . ?
C5A P2 C18 C20 -170.9(7) . . . . ?
C11B P2 C18 C20 -170.8(6) . . . . ?
C14 P2 C18 C20 -59.7(3) . . . . ?
Ru1 P2 C18 C20 76.5(3) . . . . ?
C5A P2 C18 C19 -46.6(7) . . . . ?
C11B P2 C18 C19 -46.5(6) . . . . ?
C14 P2 C18 C19 64.6(3) . . . . ?
Ru1 P2 C18 C19 -159.3(2) . . . . ?
C11A P3 C26 C29 -69.9(7) . . . . ?
C5B P3 C26 C29 -70.3(6) . . . . ?
C22 P3 C26 C29 178.2(3) . . . . ?
Ru1 P3 C26 C29 43.1(3) . . . . ?
C11A P3 C26 C27 172.0(7) . . . . ?
C5B P3 C26 C27 171.5(6) . . . . ?
C22 P3 C26 C27 60.0(3) . . . . ?
Ru1 P3 C26 C27 -75.1(3) . . . . ?
C11A P3 C26 C28 48.6(7) . . . . ?
C5B P3 C26 C28 48.1(6) . . . . ?
C22 P3 C26 C28 -63.4(4) . . . . ?
Ru1 P3 C26 C28 161.5(3) . . . . ?
C34 O30 C31 C32 -21.2(6) . . . . ?
K1 O30 C31 C32 159.2(3) . . . . ?
O30 C31 C32 C33 1.7(6) . . . . ?
C31 C32 C33 C34 17.8(6) . . . . ?
C31 O30 C34 C33 33.4(5) . . . . ?
K1 O30 C34 C33 -147.1(4) . . . . ?
C32 C33 C34 O30 -31.8(6) . . . . ?
C39 O35 C36 C37 -12.7(5) . . . . ?
K1 O35 C36 C37 119.5(3) . . . . ?
C39 O35 C36 K1 -132.2(4) . . . . ?
O35 C36 C37 C38 32.0(5) . . . . ?
K1 C36 C37 C38 79.2(4) . . . . ?
C36 C37 C38 C39 -38.4(5) . . . . ?
C36 O35 C39 C38 -12.1(5) . . . . ?
K1 O35 C39 C38 -140.7(3) . . . . ?
C37 C38 C39 O35 31.5(5) . . . . ?
C44 O40 C41 C42 -2.0(6) . . . . ?
K1 O40 C41 C42 -167.5(3) . . . . ?
O40 C41 C42 C43 -18.7(5) . . . . ?
C41 C42 C43 C44 31.3(5) . . . . ?
C41 O40 C44 C43 22.8(6) . . . . ?
K1 O40 C44 C43 -171.3(3) . . . . ?
C42 C43 C44 O40 -33.2(5) . . . . ?
