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#$Date: 2022-06-06 04:37:40 +0300 (Mon, 06 Jun 2022) $
#$Revision: 275779 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/66/1566664.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_1566664
loop_
_publ_author_name
'Tossaint, Alex S.'
'Rebreyend, Christophe'
'Sinha, Vivek'
'Weber, Manuela'
'Canossa, Stefano'
'Pidko, Evgeny A.'
'Filonenko, Georgy A.'
_publ_section_title
;
 Two step activation of Ru-PN3P pincer catalysts for CO2 hydrogenation
;
_journal_issue                   9
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              2972
_journal_page_last               2977
_journal_paper_doi               10.1039/D2CY00485B
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C100 H83 N6 O3 P6 Ru2'
_chemical_formula_weight         1804.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-07 deposited with the CCDC.	2022-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.3319(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8971(3)
_cell_length_b                   22.7530(4)
_cell_length_c                   28.6172(4)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.69
_cell_measurement_theta_min      2.27
_cell_volume                     9542.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Photon CMOS Detector, D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            123918
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.817
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       block
_exptl_crystal_F_000             3708
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   0.9143
_exptl_transmission_factor_min   0.8199
_refine_diff_density_max         1.837
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1028
_refine_ls_number_reflns         20963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0430
_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)+(0.0328P)²+21.4404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1020
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18471
_reflns_number_total             20963
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cy00485b2.cif
_cod_data_source_block           AT091B_sq
_cod_depositor_comments
'Adding full bibliography for 1566663--1566665.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1566664
_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   0.817
_shelx_estimated_absorpt_t_max   0.946
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
Ru1B Ru 0.16472(2) 0.51627(2) 0.35568(2) 0.01726(5) Uani 1 1 d . . . . .
H100 H 0.144(2) 0.4866(16) 0.3493(12) 0.026 Uiso 1 1 d . U . . .
P1B P 0.21339(5) 0.45849(3) 0.42245(2) 0.02098(14) Uani 1 1 d . . . . .
P2B P 0.15095(4) 0.53447(3) 0.27594(2) 0.01858(13) Uani 1 1 d . . . . .
P3B P 0.23004(5) 0.60930(3) 0.38822(2) 0.02335(14) Uani 1 1 d . . . . .
O1B O -0.03282(14) 0.53669(12) 0.35973(8) 0.0412(6) Uani 1 1 d . . . . .
N1B N 0.32190(16) 0.44384(10) 0.42111(8) 0.0241(5) Uani 1 1 d . . . . .
N2B N 0.29513(14) 0.48891(9) 0.34507(7) 0.0182(4) Uani 1 1 d . . . . .
N3B N 0.25965(14) 0.52618(10) 0.26791(7) 0.0198(4) Uani 1 1 d . . . . .
H3B H 0.276711 0.539511 0.241995 0.024 Uiso 1 1 calc R U . . .
C1B C 0.35089(18) 0.45828(12) 0.38113(9) 0.0212(5) Uani 1 1 d . . . . .
C2B C 0.43918(18) 0.44254(12) 0.37383(10) 0.0241(5) Uani 1 1 d . . . . .
H2B H 0.480379 0.423964 0.398626 0.029 Uiso 1 1 calc R U . . .
C3B C 0.46581(19) 0.45386(13) 0.33133(10) 0.0266(6) Uani 1 1 d . . . . .
H3BA H 0.525318 0.442974 0.326965 0.032 Uiso 1 1 calc R U . . .
C4B C 0.40671(18) 0.48116(13) 0.29437(10) 0.0244(6) Uani 1 1 d . . . . .
H4B H 0.424187 0.487900 0.264488 0.029 Uiso 1 1 calc R U . . .
C5B C 0.32192(17) 0.49805(11) 0.30268(9) 0.0194(5) Uani 1 1 d . . . . .
C6B C 0.08225(18) 0.48439(13) 0.23341(10) 0.0246(6) Uani 1 1 d . . . . .
C7B C 0.0354(2) 0.43755(14) 0.24800(12) 0.0351(7) Uani 1 1 d . . . . .
H7B H 0.038527 0.430324 0.280949 0.042 Uiso 1 1 calc R U . . .
C8B C -0.0167(2) 0.40063(17) 0.21464(14) 0.0466(9) Uani 1 1 d . . . . .
H8B H -0.049520 0.368807 0.224980 0.056 Uiso 1 1 calc R U . . .
C9B C -0.0205(2) 0.41023(18) 0.16715(14) 0.0481(9) Uani 1 1 d . . . . .
H9B H -0.054570 0.384363 0.144601 0.058 Uiso 1 1 calc R U . . .
C10B C 0.0253(3) 0.45775(17) 0.15170(13) 0.0462(9) Uani 1 1 d . . . . .
H10B H 0.021824 0.464688 0.118688 0.055 Uiso 1 1 calc R U . . .
C11B C 0.0760(2) 0.49493(15) 0.18475(11) 0.0363(7) Uani 1 1 d . . . . .
H11B H 0.106610 0.527703 0.174298 0.044 Uiso 1 1 calc R U . . .
C12B C 0.1576(2) 0.38637(12) 0.42279(10) 0.0272(6) Uani 1 1 d . . . . .
C13B C 0.2082(3) 0.33923(15) 0.44427(15) 0.0475(9) Uani 1 1 d . . . . .
H13B H 0.269758 0.345135 0.459320 0.057 Uiso 1 1 calc R U . . .
C14B C 0.1700(3) 0.28384(17) 0.44398(18) 0.0605(12) Uani 1 1 d . . . . .
H14B H 0.205800 0.251858 0.458255 0.073 Uiso 1 1 calc R U . . .
C15B C 0.0805(3) 0.27475(16) 0.42313(15) 0.0528(10) Uani 1 1 d . . . . .
H15B H 0.054430 0.236644 0.423136 0.063 Uiso 1 1 calc R U . . .
C16B C 0.0287(3) 0.32110(16) 0.40223(12) 0.0430(8) Uani 1 1 d . . . . .
H16B H -0.033308 0.315053 0.388125 0.052 Uiso 1 1 calc R U . . .
C17B C 0.0673(2) 0.37676(14) 0.40177(11) 0.0324(7) Uani 1 1 d . . . . .
H17B H 0.031519 0.408457 0.386955 0.039 Uiso 1 1 calc R U . . .
C18B C 0.2121(2) 0.47997(12) 0.48356(9) 0.0247(6) Uani 1 1 d . . . . .
C19B C 0.2906(2) 0.50094(13) 0.51247(10) 0.0302(6) Uani 1 1 d . . . . .
H19B H 0.346042 0.503177 0.500490 0.036 Uiso 1 1 calc R U . . .
C20B C 0.2887(3) 0.51869(16) 0.55887(11) 0.0411(8) Uani 1 1 d . . . . .
H20B H 0.342605 0.533145 0.578309 0.049 Uiso 1 1 calc R U . . .
C21B C 0.2087(3) 0.51534(17) 0.57667(11) 0.0444(9) Uani 1 1 d . . . . .
H21B H 0.207539 0.527293 0.608364 0.053 Uiso 1 1 calc R U . . .
C22B C 0.1303(3) 0.49454(17) 0.54829(12) 0.0432(8) Uani 1 1 d . . . . .
H22B H 0.075107 0.492405 0.560501 0.052 Uiso 1 1 calc R U . . .
C23B C 0.1316(2) 0.47679(15) 0.50210(11) 0.0349(7) Uani 1 1 d . . . . .
H23B H 0.077365 0.462362 0.482901 0.042 Uiso 1 1 calc R U . . .
C24B C 0.11053(19) 0.60284(12) 0.24657(10) 0.0249(6) Uani 1 1 d . . . . .
C25B C 0.0219(2) 0.61922(14) 0.25050(12) 0.0340(7) Uani 1 1 d . . . . .
H25B H -0.011007 0.596551 0.269622 0.041 Uiso 1 1 calc R U . . .
C26B C -0.0184(2) 0.66811(15) 0.22682(13) 0.0431(8) Uani 1 1 d . . . . .
H26B H -0.078621 0.679128 0.229894 0.052 Uiso 1 1 calc R U . . .
C27B C 0.0289(3) 0.70084(16) 0.19874(13) 0.0447(9) Uani 1 1 d . . . . .
H27B H 0.001047 0.734112 0.182067 0.054 Uiso 1 1 calc R U . . .
C28B C 0.1164(3) 0.68539(15) 0.19485(12) 0.0415(8) Uani 1 1 d . . . . .
H28B H 0.148837 0.708345 0.175692 0.050 Uiso 1 1 calc R U . . .
C29B C 0.1582(2) 0.63622(14) 0.21879(11) 0.0326(7) Uani 1 1 d . . . . .
H29B H 0.218743 0.625829 0.215998 0.039 Uiso 1 1 calc R U . . .
C30B C 0.0441(2) 0.53064(13) 0.35993(10) 0.0274(6) Uani 1 1 d . . . . .
C31B C 0.3526(3) 0.60452(16) 0.41542(15) 0.0520(4) Uani 1 1 d . . . . .
C32B C 0.4162(3) 0.59319(16) 0.38517(15) 0.0520(4) Uani 1 1 d . . . . .
C33B C 0.4984(10) 0.5786(6) 0.4323(5) 0.0520(4) Uani 0.3 1 d . . P A 1
C34B C 0.5158(7) 0.5938(4) 0.4681(4) 0.0520(4) Uani 0.5 1 d . . P A 1
C35B C 0.4822(5) 0.6023(3) 0.4831(2) 0.0520(4) Uani 0.7 1 d . . P A 1
C36B C 0.3889(5) 0.6084(3) 0.4612(3) 0.0520(4) Uani 0.6 1 d . . P A 1
C33A C 0.5128(4) 0.5903(2) 0.4005(2) 0.0520(4) Uani 0.7 1 d . . P A 2
C34A C 0.5465(6) 0.5954(3) 0.4453(3) 0.0520(4) Uani 0.5 1 d . . P A 2
C35A C 0.4391(10) 0.6140(6) 0.5004(5) 0.0520(4) Uani 0.3 1 d . . P A 2
C36A C 0.3515(8) 0.6194(4) 0.4741(4) 0.0520(4) Uani 0.4 1 d . . P A 2
C37B C 0.22866(19) 0.67321(12) 0.34876(9) 0.0235(5) Uani 1 1 d . . . . .
C38B C 0.1433(2) 0.69801(13) 0.33228(11) 0.0334(7) Uani 1 1 d . . . . .
H38B H 0.090454 0.680410 0.340516 0.040 Uiso 1 1 calc R U . . .
C39B C 0.1343(3) 0.74769(15) 0.30422(13) 0.0488(10) Uani 1 1 d . . . . .
H39B H 0.075733 0.764589 0.294173 0.059 Uiso 1 1 calc R U . . .
C40B C 0.2093(3) 0.77291(16) 0.29069(13) 0.0560(11) Uani 1 1 d . . . . .
H40B H 0.202521 0.806613 0.270772 0.067 Uiso 1 1 calc R U . . .
C41B C 0.2934(3) 0.74945(17) 0.30593(13) 0.0513(10) Uani 1 1 d . . . . .
H41B H 0.345282 0.766829 0.296442 0.062 Uiso 1 1 calc R U . . .
C42B C 0.3044(2) 0.69964(14) 0.33564(11) 0.0348(7) Uani 1 1 d . . . . .
H42B H 0.363602 0.684136 0.346704 0.042 Uiso 1 1 calc R U . . .
C43B C 0.1796(3) 0.64522(15) 0.43434(12) 0.0493(10) Uani 1 1 d . . . . .
C44B C 0.2118(3) 0.70161(16) 0.45047(15) 0.0520(4) Uani 1 1 d . . . . .
H44B H 0.247506 0.722875 0.431862 0.062 Uiso 1 1 calc R U . B 1
C45B C 0.1946(6) 0.7272(4) 0.4911(3) 0.0520(4) Uani 0.5 1 d . . P C 1
H45B H 0.226296 0.761283 0.504315 0.062 Uiso 0.5 1 calc R U P C 1
C46B C 0.1273(6) 0.7000(3) 0.5121(3) 0.0520(4) Uani 0.5 1 d . . P C 1
H46B H 0.103371 0.719517 0.536522 0.062 Uiso 0.5 1 calc R U P C 1
C47B C 0.0955(6) 0.6442(4) 0.4971(3) 0.0520(4) Uani 0.5 1 d . . P C 1
H47B H 0.059114 0.623417 0.515719 0.062 Uiso 0.5 1 calc R U P C 1
C45A C 0.1529(6) 0.7320(4) 0.4794(3) 0.0520(4) Uani 0.5 1 d . . P C 2
H45A H 0.161142 0.772955 0.484958 0.062 Uiso 0.5 1 calc R U P C 2
C46A C 0.0867(6) 0.7033(3) 0.4984(3) 0.0520(4) Uani 0.5 1 d . . P C 2
H46A H 0.058659 0.722849 0.521329 0.062 Uiso 0.5 1 calc R U P C 2
C47A C 0.0596(6) 0.6461(4) 0.4848(3) 0.0520(4) Uani 0.5 1 d . . P C 2
H47A H 0.008329 0.627759 0.494136 0.062 Uiso 0.5 1 calc R U P C 2
C48B C 0.1148(3) 0.61720(16) 0.45559(14) 0.0523(10) Uani 1 1 d . . . . .
H48B H 0.085317 0.582107 0.443062 0.063 Uiso 1 1 calc R U . C 1
Ru1 Ru 0.46952(2) 0.54482(2) 0.10661(2) 0.01840(6) Uani 1 1 d . . . . .
H101 H 0.429(2) 0.5767(15) 0.0897(11) 0.028 Uiso 1 1 d . U . . .
P1 P 0.57530(5) 0.61512(3) 0.09267(2) 0.01985(13) Uani 1 1 d . . . . .
P2 P 0.33541(5) 0.51898(3) 0.13069(2) 0.01941(13) Uani 1 1 d . . . . .
P3 P 0.57477(5) 0.47218(3) 0.14896(2) 0.02125(14) Uani 1 1 d . . . . .
O1 O 0.43383(14) 0.46634(9) 0.02101(7) 0.0284(4) Uani 1 1 d . . . . .
N1 N 0.58135(15) 0.65597(10) 0.14244(8) 0.0246(5) Uani 1 1 d . . . . .
H1 H 0.620751 0.685118 0.147244 0.029 Uiso 1 1 calc R U . . .
N2 N 0.46893(15) 0.59946(10) 0.16685(8) 0.0198(4) Uani 1 1 d . . . . .
N3 N 0.34387(15) 0.54542(10) 0.18562(8) 0.0220(5) Uani 1 1 d . . . . .
C5 C 0.52736(18) 0.64554(12) 0.17566(10) 0.0242(6) Uani 1 1 d . . . . .
C6 C 0.5327(2) 0.68019(13) 0.21588(11) 0.0305(6) Uani 1 1 d . . . . .
H6 H 0.574380 0.712077 0.221713 0.037 Uiso 1 1 calc R U . . .
C01A C 0.4705(2) 0.65522(13) 0.00704(10) 0.0283(6) Uani 1 1 d . . . . .
H01A H 0.436491 0.619985 0.007439 0.034 Uiso 1 1 calc R U . . .
C7 C 0.4748(2) 0.66652(14) 0.24738(11) 0.0327(7) Uani 1 1 d . . . . .
H7 H 0.478334 0.688738 0.275761 0.039 Uiso 1 1 calc R U . . .
C8 C 0.4127(2) 0.62175(13) 0.23837(10) 0.0278(6) Uani 1 1 d . . . . .
H8 H 0.373454 0.613338 0.260252 0.033 Uiso 1 1 calc R U . . .
C9 C 0.40722(18) 0.58806(12) 0.19650(9) 0.0219(5) Uani 1 1 d . . . . .
C10 C 0.23444(19) 0.55797(13) 0.09675(9) 0.0243(6) Uani 1 1 d . . . . .
C11 C 0.1631(2) 0.53239(15) 0.06581(11) 0.0345(7) Uani 1 1 d . . . . .
H11 H 0.161244 0.490908 0.062020 0.041 Uiso 1 1 calc R U . . .
C12 C 0.0937(2) 0.56682(16) 0.04010(12) 0.0397(8) Uani 1 1 d . . . . .
H12 H 0.046183 0.548434 0.018464 0.048 Uiso 1 1 calc R U . . .
C13 C 0.0930(2) 0.62640(16) 0.04548(11) 0.0356(7) Uani 1 1 d . . . . .
H13 H 0.044833 0.649451 0.028394 0.043 Uiso 1 1 calc R U . . .
C14 C 0.1636(2) 0.65240(15) 0.07625(12) 0.0397(8) Uani 1 1 d . . . . .
H14 H 0.164276 0.693874 0.080097 0.048 Uiso 1 1 calc R U . . .
C15 C 0.2336(2) 0.61896(14) 0.10169(12) 0.0359(7) Uani 1 1 d . . . . .
H15 H 0.281542 0.637825 0.122721 0.043 Uiso 1 1 calc R U . . .
C16 C 0.54322(19) 0.66661(12) 0.04330(10) 0.0259(6) Uani 1 1 d . . . . .
C17 C 0.4471(2) 0.69500(14) -0.02998(11) 0.0332(7) Uani 1 1 d . . . . .
H17 H 0.397283 0.686661 -0.054830 0.040 Uiso 1 1 calc R U . . .
C18 C 0.4955(2) 0.74655(15) -0.03087(13) 0.0401(8) Uani 1 1 d . . . . .
H18 H 0.478953 0.773928 -0.055996 0.048 Uiso 1 1 calc R U . . .
C19 C 0.5685(3) 0.75789(16) 0.00516(14) 0.0490(10) Uani 1 1 d . . . . .
H19 H 0.602593 0.793076 0.004622 0.059 Uiso 1 1 calc R U . . .
C1A C 0.5921(2) 0.71828(14) 0.04208(13) 0.0393(8) Uani 1 1 d . . . . .
H1A H 0.642205 0.726577 0.066758 0.047 Uiso 1 1 calc R U . . .
C1C C 0.69693(18) 0.60565(11) 0.09158(10) 0.0219(5) Uani 1 1 d . . . . .
C1D C 0.7567(2) 0.59489(13) 0.13385(10) 0.0283(6) Uani 1 1 d . . . . .
H1D H 0.734797 0.595157 0.163047 0.034 Uiso 1 1 calc R U . . .
C20 C 0.8479(2) 0.58379(15) 0.13371(12) 0.0364(7) Uani 1 1 d . . . . .
H20 H 0.887919 0.575863 0.162778 0.044 Uiso 1 1 calc R U . . .
C21 C 0.8810(2) 0.58413(15) 0.09195(12) 0.0371(7) Uani 1 1 d . . . . .
H21 H 0.943898 0.576884 0.092116 0.045 Uiso 1 1 calc R U . . .
C22 C 0.8225(2) 0.59505(15) 0.04972(11) 0.0341(7) Uani 1 1 d . . . . .
H22 H 0.845265 0.595160 0.020774 0.041 Uiso 1 1 calc R U . . .
C23 C 0.73052(19) 0.60588(13) 0.04917(10) 0.0269(6) Uani 1 1 d . . . . .
H23 H 0.690666 0.613431 0.019961 0.032 Uiso 1 1 calc R U . . .
C24 C 0.29053(18) 0.44490(12) 0.13059(10) 0.0248(6) Uani 1 1 d . . . . .
C25 C 0.2636(2) 0.42024(13) 0.17047(11) 0.0292(6) Uani 1 1 d . . . . .
H25 H 0.275606 0.440233 0.200080 0.035 Uiso 1 1 calc R U . . .
C26 C 0.2192(2) 0.36624(14) 0.16673(12) 0.0379(7) Uani 1 1 d . . . . .
H26 H 0.200158 0.349688 0.193817 0.045 Uiso 1 1 calc R U . . .
C27 C 0.2026(2) 0.33643(14) 0.12395(13) 0.0414(8) Uani 1 1 d . . . . .
H27 H 0.170910 0.300005 0.121513 0.050 Uiso 1 1 calc R U . . .
C28 C 0.2322(2) 0.35979(14) 0.08463(12) 0.0373(7) Uani 1 1 d . . . . .
H28 H 0.222282 0.338838 0.055437 0.045 Uiso 1 1 calc R U . . .
C29 C 0.2760(2) 0.41338(13) 0.08784(11) 0.0301(6) Uani 1 1 d . . . . .
H29 H 0.296501 0.429082 0.060838 0.036 Uiso 1 1 calc R U . . .
C30 C 0.45074(18) 0.49747(12) 0.05298(9) 0.0225(5) Uani 1 1 d . . . . .
C31 C 0.6514(2) 0.49596(13) 0.20337(10) 0.0265(6) Uani 1 1 d . . . . .
C32 C 0.6126(2) 0.52359(14) 0.23847(11) 0.0327(7) Uani 1 1 d . . . . .
H32 H 0.548457 0.529381 0.233689 0.039 Uiso 1 1 calc R U . . .
C33 C 0.6667(2) 0.54268(17) 0.28027(12) 0.0431(8) Uani 1 1 d . . . . .
H33 H 0.639407 0.560852 0.304147 0.052 Uiso 1 1 calc R U . . .
C34 C 0.7601(3) 0.53528(17) 0.28719(13) 0.0481(9) Uani 1 1 d . . . . .
H34 H 0.797192 0.548828 0.315647 0.058 Uiso 1 1 calc R U . . .
C35 C 0.7994(2) 0.50827(16) 0.25282(13) 0.0410(8) Uani 1 1 d . . . . .
H35 H 0.863739 0.503180 0.257705 0.049 Uiso 1 1 calc R U . . .
C36 C 0.7459(2) 0.48844(14) 0.21113(11) 0.0323(6) Uani 1 1 d . . . . .
H36 H 0.773628 0.469629 0.187721 0.039 Uiso 1 1 calc R U . . .
C37 C 0.52376(19) 0.40532(12) 0.16890(10) 0.0250(6) Uani 1 1 d . . . . .
C38 C 0.5240(2) 0.39124(14) 0.21615(11) 0.0299(6) Uani 1 1 d . . . . .
H38 H 0.553046 0.416709 0.240549 0.036 Uiso 1 1 calc R U . . .
C39 C 0.4820(2) 0.34024(15) 0.22799(12) 0.0375(7) Uani 1 1 d . . . . .
H39 H 0.481921 0.331406 0.260430 0.045 Uiso 1 1 calc R U . . .
C40 C 0.4410(2) 0.30270(14) 0.19352(13) 0.0380(7) Uani 1 1 d . . . . .
H40 H 0.412377 0.267947 0.201989 0.046 Uiso 1 1 calc R U . . .
C41 C 0.4410(2) 0.31537(14) 0.14571(12) 0.0342(7) Uani 1 1 d . . . . .
H41 H 0.413237 0.289067 0.121602 0.041 Uiso 1 1 calc R U . . .
C42 C 0.4817(2) 0.36658(13) 0.13382(11) 0.0292(6) Uani 1 1 d . . . . .
H42 H 0.481055 0.375510 0.101330 0.035 Uiso 1 1 calc R U . . .
C43 C 0.65358(18) 0.43815(12) 0.11430(10) 0.0234(5) Uani 1 1 d . . . . .
C44 C 0.66700(19) 0.46270(12) 0.07159(10) 0.0254(6) Uani 1 1 d . . . . .
H44 H 0.634264 0.497064 0.059898 0.030 Uiso 1 1 calc R U . . .
C45 C 0.7279(2) 0.43748(13) 0.04577(11) 0.0296(6) Uani 1 1 d . . . . .
H45 H 0.737076 0.454942 0.016838 0.035 Uiso 1 1 calc R U . . .
C46 C 0.7749(2) 0.38714(14) 0.06215(11) 0.0331(7) Uani 1 1 d . . . . .
H46 H 0.816583 0.369981 0.044560 0.040 Uiso 1 1 calc R U . . .
C47 C 0.7613(2) 0.36167(13) 0.10433(11) 0.0304(6) Uani 1 1 d . . . . .
H47 H 0.793200 0.326793 0.115453 0.036 Uiso 1 1 calc R U . . .
C48 C 0.70129(19) 0.38689(12) 0.13032(10) 0.0272(6) Uani 1 1 d . . . . .
H48 H 0.692463 0.369252 0.159247 0.033 Uiso 1 1 calc R U . . .
O00E O 0.69474(15) 0.75525(10) 0.15354(10) 0.0440(6) Uani 1 1 d . . . . .
C49 C 0.7823(2) 0.74670(16) 0.18111(15) 0.0460(9) Uani 1 1 d . . . . .
H49A H 0.823686 0.729402 0.161367 0.055 Uiso 1 1 calc R U . . .
H49B H 0.778617 0.719494 0.207710 0.055 Uiso 1 1 calc R U . . .
C50 C 0.8176(3) 0.80513(16) 0.19992(14) 0.0468(9) Uani 1 1 d . . . . .
H50A H 0.855703 0.823584 0.178962 0.056 Uiso 1 1 calc R U . . .
H50B H 0.853829 0.801554 0.232373 0.056 Uiso 1 1 calc R U . . .
C51 C 0.7309(3) 0.83975(17) 0.20003(14) 0.0496(9) Uani 1 1 d . . . . .
H51A H 0.741188 0.882317 0.196143 0.059 Uiso 1 1 calc R U . . .
H51B H 0.707362 0.833352 0.229854 0.059 Uiso 1 1 calc R U . . .
C52 C 0.6658(2) 0.81523(14) 0.15772(13) 0.0383(7) Uani 1 1 d . . . . .
H52A H 0.602138 0.816737 0.163210 0.046 Uiso 1 1 calc R U . . .
H52B H 0.670052 0.837739 0.128583 0.046 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'
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_3
_geom_angle_publ_flag
C30B Ru1B N2B 171.66(11) . . ?
C30B Ru1B P2B 96.83(8) . . ?
N2B Ru1B P2B 80.25(6) . . ?
C30B Ru1B P1B 102.07(9) . . ?
N2B Ru1B P1B 78.01(6) . . ?
P2B Ru1B P1B 151.55(3) . . ?
C30B Ru1B P3B 98.44(10) . . ?
N2B Ru1B P3B 89.79(6) . . ?
P2B Ru1B P3B 100.45(2) . . ?
P1B Ru1B P3B 97.61(3) . . ?
C30B Ru1B H100 79(2) . . ?
N2B Ru1B H100 93(2) . . ?
P2B Ru1B H100 88(2) . . ?
P1B Ru1B H100 75(2) . . ?
P3B Ru1B H100 172(2) . . ?
N1B P1B C18B 104.76(13) . . ?
N1B P1B C12B 105.32(13) . . ?
C18B P1B C12B 98.72(13) . . ?
N1B P1B Ru1B 104.85(8) . . ?
C18B P1B Ru1B 125.63(9) . . ?
C12B P1B Ru1B 115.71(10) . . ?
N3B P2B C24B 106.21(12) . . ?
N3B P2B C6B 105.94(12) . . ?
C24B P2B C6B 97.20(13) . . ?
N3B P2B Ru1B 101.47(8) . . ?
C24B P2B Ru1B 125.30(10) . . ?
C6B P2B Ru1B 119.14(10) . . ?
C43B P3B C37B 97.43(14) . . ?
C43B P3B C31B 103.0(2) . . ?
C37B P3B C31B 101.87(16) . . ?
C43B P3B Ru1B 118.42(13) . . ?
C37B P3B Ru1B 119.42(9) . . ?
C31B P3B Ru1B 113.82(12) . . ?
C1B N1B P1B 115.92(18) . . ?
C5B N2B C1B 120.5(2) . . ?
C5B N2B Ru1B 120.52(17) . . ?
C1B N2B Ru1B 118.90(17) . . ?
C5B N3B P2B 119.22(18) . . ?
C5B N3B H3B 120.4 . . ?
P2B N3B H3B 120.4 . . ?
N1B C1B N2B 121.2(2) . . ?
N1B C1B C2B 121.1(2) . . ?
N2B C1B C2B 117.7(2) . . ?
C3B C2B C1B 120.6(2) . . ?
C3B C2B H2B 119.7 . . ?
C1B C2B H2B 119.7 . . ?
C2B C3B C4B 120.9(3) . . ?
C2B C3B H3BA 119.6 . . ?
C4B C3B H3BA 119.6 . . ?
C5B C4B C3B 117.8(2) . . ?
C5B C4B H4B 121.1 . . ?
C3B C4B H4B 121.1 . . ?
N2B C5B C4B 122.3(2) . . ?
N2B C5B N3B 116.4(2) . . ?
C4B C5B N3B 121.3(2) . . ?
C7B C6B C11B 119.1(3) . . ?
C7B C6B P2B 122.0(2) . . ?
C11B C6B P2B 118.8(2) . . ?
C6B C7B C8B 120.5(3) . . ?
C6B C7B H7B 119.8 . . ?
C8B C7B H7B 119.8 . . ?
C9B C8B C7B 120.1(3) . . ?
C9B C8B H8B 119.9 . . ?
C7B C8B H8B 119.9 . . ?
C8B C9B C10B 120.3(3) . . ?
C8B C9B H9B 119.9 . . ?
C10B C9B H9B 119.9 . . ?
C11B C10B C9B 119.7(3) . . ?
C11B C10B H10B 120.2 . . ?
C9B C10B H10B 120.2 . . ?
C10B C11B C6B 120.3(3) . . ?
C10B C11B H11B 119.8 . . ?
C6B C11B H11B 119.8 . . ?
C17B C12B C13B 118.5(3) . . ?
C17B C12B P1B 122.8(2) . . ?
C13B C12B P1B 118.7(3) . . ?
C14B C13B C12B 120.7(4) . . ?
C14B C13B H13B 119.6 . . ?
C12B C13B H13B 119.6 . . ?
C15B C14B C13B 120.4(4) . . ?
C15B C14B H14B 119.8 . . ?
C13B C14B H14B 119.8 . . ?
C14B C15B C16B 119.8(3) . . ?
C14B C15B H15B 120.1 . . ?
C16B C15B H15B 120.1 . . ?
C15B C16B C17B 120.1(4) . . ?
C15B C16B H16B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C12B C17B C16B 120.5(3) . . ?
C12B C17B H17B 119.7 . . ?
C16B C17B H17B 119.7 . . ?
C19B C18B C23B 118.7(3) . . ?
C19B C18B P1B 120.7(2) . . ?
C23B C18B P1B 120.6(2) . . ?
C18B C19B C20B 120.5(3) . . ?
C18B C19B H19B 119.8 . . ?
C20B C19B H19B 119.8 . . ?
C21B C20B C19B 120.2(3) . . ?
C21B C20B H20B 119.9 . . ?
C19B C20B H20B 119.9 . . ?
C20B C21B C22B 119.8(3) . . ?
C20B C21B H21B 120.1 . . ?
C22B C21B H21B 120.1 . . ?
C21B C22B C23B 120.4(3) . . ?
C21B C22B H22B 119.8 . . ?
C23B C22B H22B 119.8 . . ?
C22B C23B C18B 120.5(3) . . ?
C22B C23B H23B 119.8 . . ?
C18B C23B H23B 119.8 . . ?
C29B C24B C25B 119.3(3) . . ?
C29B C24B P2B 125.0(2) . . ?
C25B C24B P2B 115.5(2) . . ?
C26B C25B C24B 120.7(3) . . ?
C26B C25B H25B 119.7 . . ?
C24B C25B H25B 119.7 . . ?
C27B C26B C25B 119.8(3) . . ?
C27B C26B H26B 120.1 . . ?
C25B C26B H26B 120.1 . . ?
C28B C27B C26B 120.1(3) . . ?
C28B C27B H27B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C27B C28B C29B 120.7(3) . . ?
C27B C28B H28B 119.6 . . ?
C29B C28B H28B 119.6 . . ?
C24B C29B C28B 119.4(3) . . ?
C24B C29B H29B 120.3 . . ?
C28B C29B H29B 120.3 . . ?
O1B C30B Ru1B 174.8(3) . . ?
C36B C31B C32B 114.6(5) . . ?
C32B C31B C36A 139.3(5) . . ?
C36B C31B P3B 127.3(5) . . ?
C32B C31B P3B 118.0(3) . . ?
C36A C31B P3B 102.6(4) . . ?
C31B C32B C33A 124.5(4) . . ?
C31B C32B C33B 91.0(6) . . ?
C34B C33B C35B 22.3(7) . . ?
C34B C33B C32B 136.1(13) . . ?
C35B C33B C32B 116.8(9) . . ?
C35B C34B C33B 124.5(16) . . ?
C35B C34B C36B 41.3(8) . . ?
C33B C34B C36B 83.8(10) . . ?
C34B C35B C36B 118.6(11) . . ?
C34B C35B C33B 33.2(10) . . ?
C36B C35B C33B 85.9(7) . . ?
C31B C36B C35B 128.2(7) . . ?
C31B C36B C34B 108.2(6) . . ?
C35B C36B C34B 20.1(4) . . ?
C34A C33A C32B 119.4(7) . . ?
C35A C36A C31B 109.8(10) . . ?
C42B C37B C38B 118.0(3) . . ?
C42B C37B P3B 126.0(2) . . ?
C38B C37B P3B 115.9(2) . . ?
C39B C38B C37B 121.1(3) . . ?
C39B C38B H38B 119.5 . . ?
C37B C38B H38B 119.5 . . ?
C40B C39B C38B 120.5(4) . . ?
C40B C39B H39B 119.7 . . ?
C38B C39B H39B 119.7 . . ?
C41B C40B C39B 119.7(3) . . ?
C41B C40B H40B 120.2 . . ?
C39B C40B H40B 120.2 . . ?
C40B C41B C42B 120.7(3) . . ?
C40B C41B H41B 119.7 . . ?
C42B C41B H41B 119.7 . . ?
C37B C42B C41B 120.0(3) . . ?
C37B C42B H42B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C48B C43B C44B 119.7(3) . . ?
C48B C43B P3B 121.4(3) . . ?
C44B C43B P3B 118.8(3) . . ?
C45B C44B C43B 124.0(5) . . ?
C43B C44B C45A 113.8(5) . . ?
C45B C44B H44B 118.0 . . ?
C43B C44B H44B 118.0 . . ?
C44B C45B C46B 115.7(7) . . ?
C44B C45B H45B 122.1 . . ?
C46B C45B H45B 122.1 . . ?
C47B C46B C45B 120.0(8) . . ?
C47B C46B H46B 120.0 . . ?
C45B C46B H46B 120.0 . . ?
C46B C47B C48B 123.0(8) . . ?
C46B C47B H47B 118.5 . . ?
C48B C47B H47B 118.5 . . ?
C46A C45A C44B 122.6(7) . . ?
C46A C45A H45A 118.7 . . ?
C44B C45A H45A 118.7 . . ?
C45A C46A C47A 121.6(9) . . ?
C45A C46A H46A 119.2 . . ?
C47A C46A H46A 119.2 . . ?
C46A C47A C48B 115.0(8) . . ?
C46A C47A H47A 122.5 . . ?
C48B C47A H47A 122.5 . . ?
C43B C48B C47B 115.6(5) . . ?
C43B C48B C47A 124.2(5) . . ?
C43B C48B H48B 122.2 . . ?
C47B C48B H48B 122.2 . . ?
C30 Ru1 N2 171.23(10) . . ?
C30 Ru1 P2 95.11(8) . . ?
N2 Ru1 P2 77.11(6) . . ?
C30 Ru1 P1 105.27(8) . . ?
N2 Ru1 P1 80.72(6) . . ?
P2 Ru1 P1 151.19(3) . . ?
C30 Ru1 P3 90.32(9) . . ?
N2 Ru1 P3 95.10(6) . . ?
P2 Ru1 P3 101.11(2) . . ?
P1 Ru1 P3 98.96(2) . . ?
C30 Ru1 H101 91.9(18) . . ?
N2 Ru1 H101 83.1(18) . . ?
P2 Ru1 H101 81.7(18) . . ?
P1 Ru1 H101 77.5(18) . . ?
P3 Ru1 H101 176.3(18) . . ?
N1 P1 C1C 100.12(12) . . ?
N1 P1 C16 105.39(13) . . ?
C1C P1 C16 100.63(13) . . ?
N1 P1 Ru1 99.71(8) . . ?
C1C P1 Ru1 128.62(9) . . ?
C16 P1 Ru1 118.71(9) . . ?
N3 P2 C24 107.61(12) . . ?
N3 P2 C10 103.73(12) . . ?
C24 P2 C10 100.30(13) . . ?
N3 P2 Ru1 105.50(8) . . ?
C24 P2 Ru1 125.18(10) . . ?
C10 P2 Ru1 112.65(9) . . ?
C37 P3 C43 99.13(13) . . ?
C37 P3 C31 102.08(13) . . ?
C43 P3 C31 102.79(13) . . ?
C37 P3 Ru1 116.73(9) . . ?
C43 P3 Ru1 115.60(9) . . ?
C31 P3 Ru1 117.79(10) . . ?
C5 N1 P1 122.68(19) . . ?
C5 N1 H1 118.7 . . ?
P1 N1 H1 118.7 . . ?
C5 N2 C9 120.4(2) . . ?
C5 N2 Ru1 120.43(17) . . ?
C9 N2 Ru1 119.19(17) . . ?
C9 N3 P2 114.10(18) . . ?
N2 C5 N1 116.2(2) . . ?
N2 C5 C6 122.2(3) . . ?
N1 C5 C6 121.6(2) . . ?
C5 C6 C7 117.5(3) . . ?
C5 C6 H6 121.3 . . ?
C7 C6 H6 121.3 . . ?
C16 C01A C17 120.4(3) . . ?
C16 C01A H01A 119.8 . . ?
C17 C01A H01A 119.8 . . ?
C8 C7 C6 121.4(3) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 119.9(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
N3 C9 N2 120.5(2) . . ?
N3 C9 C8 121.2(2) . . ?
N2 C9 C8 118.4(2) . . ?
C11 C10 C15 117.6(3) . . ?
C11 C10 P2 126.1(2) . . ?
C15 C10 P2 116.2(2) . . ?
C10 C11 C12 120.8(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 121.2(3) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 118.5(3) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C13 C14 C15 121.1(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C10 120.8(3) . . ?
C14 C15 H15 119.6 . . ?
C10 C15 H15 119.6 . . ?
C01A C16 C1A 118.9(3) . . ?
C01A C16 P1 121.3(2) . . ?
C1A C16 P1 119.8(2) . . ?
C18 C17 C01A 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C01A C17 H17 119.8 . . ?
C17 C18 C19 119.3(3) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C18 C19 C1A 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C1A C19 H19 119.8 . . ?
C19 C1A C16 120.5(3) . . ?
C19 C1A H1A 119.7 . . ?
C16 C1A H1A 119.7 . . ?
C1D C1C C23 119.0(3) . . ?
C1D C1C P1 119.2(2) . . ?
C23 C1C P1 121.7(2) . . ?
C20 C1D C1C 120.4(3) . . ?
C20 C1D H1D 119.8 . . ?
C1C C1D H1D 119.8 . . ?
C21 C20 C1D 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C1D C20 H20 119.7 . . ?
C20 C21 C22 119.6(3) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C23 120.6(3) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C1C 119.8(3) . . ?
C22 C23 H23 120.1 . . ?
C1C C23 H23 120.1 . . ?
C25 C24 C29 119.1(3) . . ?
C25 C24 P2 122.2(2) . . ?
C29 C24 P2 118.5(2) . . ?
C26 C25 C24 119.7(3) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C27 C26 C25 120.6(3) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 119.9(3) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C24 120.5(3) . . ?
C28 C29 H29 119.7 . . ?
C24 C29 H29 119.7 . . ?
O1 C30 Ru1 175.0(2) . . ?
C32 C31 C36 118.5(3) . . ?
C32 C31 P3 117.9(2) . . ?
C36 C31 P3 123.6(2) . . ?
C33 C32 C31 120.7(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.4(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 120.4(3) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C38 C37 C42 118.5(3) . . ?
C38 C37 P3 124.4(2) . . ?
C42 C37 P3 117.2(2) . . ?
C39 C38 C37 120.5(3) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 C38 120.6(3) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C41 120.0(3) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 119.4(3) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C41 C42 C37 120.9(3) . . ?
C41 C42 H42 119.5 . . ?
C37 C42 H42 119.5 . . ?
C44 C43 C48 118.6(3) . . ?
C44 C43 P3 120.8(2) . . ?
C48 C43 P3 120.7(2) . . ?
C43 C44 C45 120.7(3) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C46 C45 C44 120.1(3) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 119.9(3) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C48 C47 C46 120.2(3) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C43 120.5(3) . . ?
C47 C48 H48 119.7 . . ?
C43 C48 H48 119.7 . . ?
C49 O00E C52 110.1(3) . . ?
O00E C49 C50 108.0(3) . . ?
O00E C49 H49A 110.1 . . ?
C50 C49 H49A 110.1 . . ?
O00E C49 H49B 110.1 . . ?
C50 C49 H49B 110.1 . . ?
H49A C49 H49B 108.4 . . ?
C49 C50 C51 102.6(3) . . ?
C49 C50 H50A 111.2 . . ?
C51 C50 H50A 111.2 . . ?
C49 C50 H50B 111.2 . . ?
C51 C50 H50B 111.2 . . ?
H50A C50 H50B 109.2 . . ?
C50 C51 C52 103.3(3) . . ?
C50 C51 H51A 111.1 . . ?
C52 C51 H51A 111.1 . . ?
C50 C51 H51B 111.1 . . ?
C52 C51 H51B 111.1 . . ?
H51A C51 H51B 109.1 . . ?
O00E C52 C51 104.9(3) . . ?
O00E C52 H52A 110.8 . . ?
C51 C52 H52A 110.8 . . ?
O00E C52 H52B 110.8 . . ?
C51 C52 H52B 110.8 . . ?
H52A C52 H52B 108.8 . . ?
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
Ru1B C30B 1.852(3) . ?
Ru1B N2B 2.113(2) . ?
Ru1B P2B 2.2919(7) . ?
Ru1B P1B 2.3254(7) . ?
Ru1B P3B 2.4433(7) . ?
Ru1B H100 0.75(4) . ?
P1B N1B 1.658(2) . ?
P1B C18B 1.819(3) . ?
P1B C12B 1.841(3) . ?
P2B N3B 1.686(2) . ?
P2B C24B 1.819(3) . ?
P2B C6B 1.839(3) . ?
P3B C43B 1.825(3) . ?
P3B C37B 1.839(3) . ?
P3B C31B 1.855(4) . ?
O1B C30B 1.153(4) . ?
N1B C1B 1.334(3) . ?
N2B C5B 1.359(3) . ?
N2B C1B 1.390(3) . ?
N3B C5B 1.389(3) . ?
N3B H3B 0.8800 . ?
C1B C2B 1.414(4) . ?
C2B C3B 1.370(4) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.395(4) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.381(4) . ?
C4B H4B 0.9500 . ?
C6B C7B 1.379(4) . ?
C6B C11B 1.400(4) . ?
C7B C8B 1.398(4) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.368(5) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.392(6) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.387(5) . ?
C10B H10B 0.9500 . ?
C11B H11B 0.9500 . ?
C12B C17B 1.389(4) . ?
C12B C13B 1.390(4) . ?
C13B C14B 1.382(5) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.375(6) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.378(6) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.391(4) . ?
C16B H16B 0.9500 . ?
C17B H17B 0.9500 . ?
C18B C19B 1.391(4) . ?
C18B C23B 1.398(4) . ?
C19B C20B 1.393(4) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.380(5) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.381(5) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.386(4) . ?
C22B H22B 0.9500 . ?
C23B H23B 0.9500 . ?
C24B C29B 1.384(4) . ?
C24B C25B 1.395(4) . ?
C25B C26B 1.383(4) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.379(5) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.373(5) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.398(4) . ?
C28B H28B 0.9500 . ?
C29B H29B 0.9500 . ?
C31B C36B 1.328(8) . ?
C31B C32B 1.417(6) . ?
C31B C36A 1.716(12) . ?
C32B C33A 1.428(7) . ?
C32B C33B 1.684(15) . ?
C33B C34B 1.068(16) . ?
C33B C35B 1.609(16) . ?
C34B C35B 0.742(10) . ?
C34B C36B 1.896(13) . ?
C35B C36B 1.425(10) . ?
C33A C34A 1.295(11) . ?
C35A C36A 1.391(18) . ?
C37B C42B 1.388(4) . ?
C37B C38B 1.394(4) . ?
C38B C39B 1.379(5) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.372(6) . ?
C39B H39B 0.9500 . ?
C40B C41B 1.359(6) . ?
C40B H40B 0.9500 . ?
C41B C42B 1.409(5) . ?
C41B H41B 0.9500 . ?
C42B H42B 0.9500 . ?
C43B C48B 1.385(5) . ?
C43B C44B 1.418(5) . ?
C44B C45B 1.365(10) . ?
C44B C45A 1.481(10) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.403(13) . ?
C45B H45B 0.9500 . ?
C46B C47B 1.395(11) . ?
C46B H46B 0.9500 . ?
C47B C48B 1.413(10) . ?
C47B H47B 0.9500 . ?
C45A C46A 1.373(12) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.397(11) . ?
C46A H46A 0.9500 . ?
C47A C48B 1.433(10) . ?
C47A H47A 0.9500 . ?
C48B H48B 0.9500 . ?
Ru1 C30 1.855(3) . ?
Ru1 N2 2.127(2) . ?
Ru1 P2 2.3034(7) . ?
Ru1 P1 2.3295(7) . ?
Ru1 P3 2.4448(7) . ?
Ru1 H101 1.01(3) . ?
P1 N1 1.689(2) . ?
P1 C1C 1.830(3) . ?
P1 C16 1.832(3) . ?
P2 N3 1.666(2) . ?
P2 C24 1.813(3) . ?
P2 C10 1.862(3) . ?
P3 C37 1.837(3) . ?
P3 C43 1.839(3) . ?
P3 C31 1.839(3) . ?
O1 C30 1.149(3) . ?
N1 C5 1.372(3) . ?
N1 H1 0.8800 . ?
N2 C5 1.357(3) . ?
N2 C9 1.383(3) . ?
N3 C9 1.350(3) . ?
C5 C6 1.386(4) . ?
C6 C7 1.390(4) . ?
C6 H6 0.9500 . ?
C01A C16 1.383(4) . ?
C01A C17 1.389(4) . ?
C01A H01A 0.9500 . ?
C7 C8 1.369(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.412(4) . ?
C8 H8 0.9500 . ?
C10 C11 1.384(4) . ?
C10 C15 1.395(4) . ?
C11 C12 1.396(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.365(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C1A 1.386(4) . ?
C17 C18 1.380(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(5) . ?
C18 H18 0.9500 . ?
C19 C1A 1.385(5) . ?
C19 H19 0.9500 . ?
C1A H1A 0.9500 . ?
C1C C1D 1.389(4) . ?
C1C C23 1.394(4) . ?
C1D C20 1.382(4) . ?
C1D H1D 0.9500 . ?
C20 C21 1.373(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.393(4) . ?
C24 C29 1.401(4) . ?
C25 C26 1.390(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C31 C32 1.395(4) . ?
C31 C36 1.395(4) . ?
C32 C33 1.386(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.377(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.389(4) . ?
C37 C42 1.397(4) . ?
C38 C39 1.389(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.364(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.398(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.384(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.390(4) . ?
C43 C48 1.400(4) . ?
C44 C45 1.392(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.380(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.387(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.386(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
O00E C49 1.411(4) . ?
O00E C52 1.443(4) . ?
C49 C50 1.494(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.513(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.515(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 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
C18B P1B N1B C1B -144.5(2) . . . . ?
C12B P1B N1B C1B 112.0(2) . . . . ?
Ru1B P1B N1B C1B -10.6(2) . . . . ?
C24B P2B N3B C5B 148.2(2) . . . . ?
C6B P2B N3B C5B -109.2(2) . . . . ?
Ru1B P2B N3B C5B 15.9(2) . . . . ?
P1B N1B C1B N2B 6.1(3) . . . . ?
P1B N1B C1B C2B -173.5(2) . . . . ?
C5B N2B C1B N1B -173.2(2) . . . . ?
Ru1B N2B C1B N1B 2.9(3) . . . . ?
C5B N2B C1B C2B 6.3(4) . . . . ?
Ru1B N2B C1B C2B -177.55(19) . . . . ?
N1B C1B C2B C3B 175.3(3) . . . . ?
N2B C1B C2B C3B -4.3(4) . . . . ?
C1B C2B C3B C4B 0.1(4) . . . . ?
C2B C3B C4B C5B 2.1(4) . . . . ?
C1B N2B C5B C4B -4.3(4) . . . . ?
Ru1B N2B C5B C4B 179.6(2) . . . . ?
C1B N2B C5B N3B 176.5(2) . . . . ?
Ru1B N2B C5B N3B 0.4(3) . . . . ?
C3B C4B C5B N2B 0.0(4) . . . . ?
C3B C4B C5B N3B 179.1(2) . . . . ?
P2B N3B C5B N2B -12.1(3) . . . . ?
P2B N3B C5B C4B 168.6(2) . . . . ?
N3B P2B C6B C7B 116.2(3) . . . . ?
C24B P2B C6B C7B -134.6(3) . . . . ?
Ru1B P2B C6B C7B 2.9(3) . . . . ?
N3B P2B C6B C11B -65.1(3) . . . . ?
C24B P2B C6B C11B 44.1(3) . . . . ?
Ru1B P2B C6B C11B -178.4(2) . . . . ?
C11B C6B C7B C8B 0.8(5) . . . . ?
P2B C6B C7B C8B 179.5(3) . . . . ?
C6B C7B C8B C9B 0.9(6) . . . . ?
C7B C8B C9B C10B -1.8(6) . . . . ?
C8B C9B C10B C11B 0.9(6) . . . . ?
C9B C10B C11B C6B 0.9(5) . . . . ?
C7B C6B C11B C10B -1.7(5) . . . . ?
P2B C6B C11B C10B 179.5(3) . . . . ?
N1B P1B C12B C17B -148.1(2) . . . . ?
C18B P1B C12B C17B 103.9(3) . . . . ?
Ru1B P1B C12B C17B -32.8(3) . . . . ?
N1B P1B C12B C13B 30.8(3) . . . . ?
C18B P1B C12B C13B -77.2(3) . . . . ?
Ru1B P1B C12B C13B 146.1(2) . . . . ?
C17B C12B C13B C14B 1.1(5) . . . . ?
P1B C12B C13B C14B -177.8(3) . . . . ?
C12B C13B C14B C15B -1.2(7) . . . . ?
C13B C14B C15B C16B 0.3(6) . . . . ?
C14B C15B C16B C17B 0.7(6) . . . . ?
C13B C12B C17B C16B -0.1(5) . . . . ?
P1B C12B C17B C16B 178.8(2) . . . . ?
C15B C16B C17B C12B -0.8(5) . . . . ?
N1B P1B C18B C19B 22.6(3) . . . . ?
C12B P1B C18B C19B 131.0(2) . . . . ?
Ru1B P1B C18B C19B -98.4(2) . . . . ?
N1B P1B C18B C23B -158.7(2) . . . . ?
C12B P1B C18B C23B -50.2(3) . . . . ?
Ru1B P1B C18B C23B 80.3(3) . . . . ?
C23B C18B C19B C20B -0.4(4) . . . . ?
P1B C18B C19B C20B 178.4(2) . . . . ?
C18B C19B C20B C21B 0.3(5) . . . . ?
C19B C20B C21B C22B -0.3(5) . . . . ?
C20B C21B C22B C23B 0.3(6) . . . . ?
C21B C22B C23B C18B -0.3(5) . . . . ?
C19B C18B C23B C22B 0.4(5) . . . . ?
P1B C18B C23B C22B -178.4(3) . . . . ?
N3B P2B C24B C29B 6.9(3) . . . . ?
C6B P2B C24B C29B -102.1(3) . . . . ?
Ru1B P2B C24B C29B 124.2(2) . . . . ?
N3B P2B C24B C25B -177.8(2) . . . . ?
C6B P2B C24B C25B 73.3(2) . . . . ?
Ru1B P2B C24B C25B -60.4(3) . . . . ?
C29B C24B C25B C26B 0.2(5) . . . . ?
P2B C24B C25B C26B -175.4(3) . . . . ?
C24B C25B C26B C27B 0.5(5) . . . . ?
C25B C26B C27B C28B -0.9(6) . . . . ?
C26B C27B C28B C29B 0.6(6) . . . . ?
C25B C24B C29B C28B -0.6(5) . . . . ?
P2B C24B C29B C28B 174.6(2) . . . . ?
C27B C28B C29B C24B 0.1(5) . . . . ?
C43B P3B C31B C36B 19.1(5) . . . . ?
C37B P3B C31B C36B 119.7(5) . . . . ?
Ru1B P3B C31B C36B -110.4(4) . . . . ?
C43B P3B C31B C32B -163.5(3) . . . . ?
C37B P3B C31B C32B -62.9(3) . . . . ?
Ru1B P3B C31B C32B 67.0(3) . . . . ?
C43B P3B C31B C36A 14.1(4) . . . . ?
C37B P3B C31B C36A 114.7(4) . . . . ?
Ru1B P3B C31B C36A -115.4(4) . . . . ?
C36A C31B C32B C33A 1.3(9) . . . . ?
P3B C31B C32B C33A 177.7(4) . . . . ?
C36B C31B C32B C33B 10.9(6) . . . . ?
P3B C31B C32B C33B -166.8(5) . . . . ?
C31B C32B C33B C34B -32.8(19) . . . . ?
C31B C32B C33B C35B -18.5(9) . . . . ?
C32B C33B C34B C35B 35(3) . . . . ?
C35B C33B C34B C36B -7.4(13) . . . . ?
C32B C33B C34B C36B 28.1(17) . . . . ?
C33B C34B C35B C36B -11(2) . . . . ?
C36B C34B C35B C33B 11(2) . . . . ?
C32B C33B C35B C34B -153(2) . . . . ?
C34B C33B C35B C36B 170.2(18) . . . . ?
C32B C33B C35B C36B 17.0(9) . . . . ?
C32B C31B C36B C35B -0.6(8) . . . . ?
P3B C31B C36B C35B 176.9(5) . . . . ?
C32B C31B C36B C34B -2.2(6) . . . . ?
P3B C31B C36B C34B 175.2(3) . . . . ?
C34B C35B C36B C31B -4.6(14) . . . . ?
C33B C35B C36B C31B -10.7(8) . . . . ?
C33B C35B C36B C34B -6.1(11) . . . . ?
C35B C34B C36B C31B 176.2(12) . . . . ?
C33B C34B C36B C31B -13.0(10) . . . . ?
C33B C34B C36B C35B 170.8(17) . . . . ?
C31B C32B C33A C34A 3.6(8) . . . . ?
C32B C31B C36A C35A -6.9(12) . . . . ?
P3B C31B C36A C35A 176.3(7) . . . . ?
C43B P3B C37B C42B 118.8(3) . . . . ?
C31B P3B C37B C42B 13.7(3) . . . . ?
Ru1B P3B C37B C42B -112.6(2) . . . . ?
C43B P3B C37B C38B -58.8(3) . . . . ?
C31B P3B C37B C38B -163.8(2) . . . . ?
Ru1B P3B C37B C38B 69.9(2) . . . . ?
C42B C37B C38B C39B -0.7(5) . . . . ?
P3B C37B C38B C39B 177.0(3) . . . . ?
C37B C38B C39B C40B 1.9(5) . . . . ?
C38B C39B C40B C41B -1.4(6) . . . . ?
C39B C40B C41B C42B -0.3(6) . . . . ?
C38B C37B C42B C41B -1.0(4) . . . . ?
P3B C37B C42B C41B -178.5(2) . . . . ?
C40B C41B C42B C37B 1.5(5) . . . . ?
C37B P3B C43B C48B 138.6(4) . . . . ?
C31B P3B C43B C48B -117.4(4) . . . . ?
Ru1B P3B C43B C48B 9.2(4) . . . . ?
C37B P3B C43B C44B -45.2(4) . . . . ?
C31B P3B C43B C44B 58.8(4) . . . . ?
Ru1B P3B C43B C44B -174.6(3) . . . . ?
C48B C43B C44B C45B 11.1(8) . . . . ?
P3B C43B C44B C45B -165.1(5) . . . . ?
C48B C43B C44B C45A -16.9(7) . . . . ?
P3B C43B C44B C45A 166.8(5) . . . . ?
C43B C44B C45B C46B -12.4(11) . . . . ?
C44B C45B C46B C47B 12.5(13) . . . . ?
C45B C46B C47B C48B -12.1(13) . . . . ?
C43B C44B C45A C46A 15.0(10) . . . . ?
C44B C45A C46A C47A -11.7(14) . . . . ?
C45A C46A C47A C48B 9.0(13) . . . . ?
C44B C43B C48B C47B -9.0(7) . . . . ?
P3B C43B C48B C47B 167.2(5) . . . . ?
C44B C43B C48B C47A 16.8(8) . . . . ?
P3B C43B C48B C47A -167.1(5) . . . . ?
C46B C47B C48B C43B 10.0(11) . . . . ?
C46A C47A C48B C43B -11.8(10) . . . . ?
C1C P1 N1 C5 -136.6(2) . . . . ?
C16 P1 N1 C5 119.3(2) . . . . ?
Ru1 P1 N1 C5 -4.2(2) . . . . ?
C24 P2 N3 C9 154.8(2) . . . . ?
C10 P2 N3 C9 -99.5(2) . . . . ?
Ru1 P2 N3 C9 19.1(2) . . . . ?
C9 N2 C5 N1 -175.4(2) . . . . ?
Ru1 N2 C5 N1 3.5(3) . . . . ?
C9 N2 C5 C6 4.8(4) . . . . ?
Ru1 N2 C5 C6 -176.3(2) . . . . ?
P1 N1 C5 N2 1.1(4) . . . . ?
P1 N1 C5 C6 -179.1(2) . . . . ?
N2 C5 C6 C7 -0.6(5) . . . . ?
N1 C5 C6 C7 179.5(3) . . . . ?
C5 C6 C7 C8 -2.0(5) . . . . ?
C6 C7 C8 C9 0.5(5) . . . . ?
P2 N3 C9 N2 -11.1(3) . . . . ?
P2 N3 C9 C8 169.4(2) . . . . ?
C5 N2 C9 N3 174.3(2) . . . . ?
Ru1 N2 C9 N3 -4.6(3) . . . . ?
C5 N2 C9 C8 -6.2(4) . . . . ?
Ru1 N2 C9 C8 174.9(2) . . . . ?
C7 C8 C9 N3 -176.9(3) . . . . ?
C7 C8 C9 N2 3.6(4) . . . . ?
N3 P2 C10 C11 -132.9(3) . . . . ?
C24 P2 C10 C11 -21.8(3) . . . . ?
Ru1 P2 C10 C11 113.5(2) . . . . ?
N3 P2 C10 C15 50.1(3) . . . . ?
C24 P2 C10 C15 161.3(2) . . . . ?
Ru1 P2 C10 C15 -63.5(2) . . . . ?
C15 C10 C11 C12 0.9(5) . . . . ?
P2 C10 C11 C12 -176.0(2) . . . . ?
C10 C11 C12 C13 -1.6(5) . . . . ?
C11 C12 C13 C14 1.4(5) . . . . ?
C12 C13 C14 C15 -0.7(5) . . . . ?
C13 C14 C15 C10 0.1(5) . . . . ?
C11 C10 C15 C14 -0.2(5) . . . . ?
P2 C10 C15 C14 177.0(3) . . . . ?
C17 C01A C16 C1A 0.0(5) . . . . ?
C17 C01A C16 P1 179.7(2) . . . . ?
N1 P1 C16 C01A -128.6(2) . . . . ?
C1C P1 C16 C01A 127.7(2) . . . . ?
Ru1 P1 C16 C01A -18.1(3) . . . . ?
N1 P1 C16 C1A 51.1(3) . . . . ?
C1C P1 C16 C1A -52.6(3) . . . . ?
Ru1 P1 C16 C1A 161.6(2) . . . . ?
C16 C01A C17 C18 -0.4(5) . . . . ?
C01A C17 C18 C19 0.8(5) . . . . ?
C17 C18 C19 C1A -0.7(6) . . . . ?
C18 C19 C1A C16 0.3(6) . . . . ?
C01A C16 C1A C19 0.1(5) . . . . ?
P1 C16 C1A C19 -179.6(3) . . . . ?
N1 P1 C1C C1D 40.7(2) . . . . ?
C16 P1 C1C C1D 148.6(2) . . . . ?
Ru1 P1 C1C C1D -70.6(2) . . . . ?
N1 P1 C1C C23 -142.7(2) . . . . ?
C16 P1 C1C C23 -34.8(3) . . . . ?
Ru1 P1 C1C C23 106.0(2) . . . . ?
C23 C1C C1D C20 -0.9(4) . . . . ?
P1 C1C C1D C20 175.8(2) . . . . ?
C1C C1D C20 C21 1.0(5) . . . . ?
C1D C20 C21 C22 -0.7(5) . . . . ?
C20 C21 C22 C23 0.2(5) . . . . ?
C21 C22 C23 C1C -0.1(5) . . . . ?
C1D C1C C23 C22 0.4(4) . . . . ?
P1 C1C C23 C22 -176.2(2) . . . . ?
N3 P2 C24 C25 4.2(3) . . . . ?
C10 P2 C24 C25 -103.9(3) . . . . ?
Ru1 P2 C24 C25 128.7(2) . . . . ?
N3 P2 C24 C29 179.2(2) . . . . ?
C10 P2 C24 C29 71.1(2) . . . . ?
Ru1 P2 C24 C29 -56.3(3) . . . . ?
C29 C24 C25 C26 -2.9(4) . . . . ?
P2 C24 C25 C26 172.0(2) . . . . ?
C24 C25 C26 C27 0.9(5) . . . . ?
C25 C26 C27 C28 1.5(5) . . . . ?
C26 C27 C28 C29 -1.7(5) . . . . ?
C27 C28 C29 C24 -0.4(5) . . . . ?
C25 C24 C29 C28 2.7(5) . . . . ?
P2 C24 C29 C28 -172.4(2) . . . . ?
C37 P3 C31 C32 -76.9(3) . . . . ?
C43 P3 C31 C32 -179.3(2) . . . . ?
Ru1 P3 C31 C32 52.4(3) . . . . ?
C37 P3 C31 C36 103.8(3) . . . . ?
C43 P3 C31 C36 1.4(3) . . . . ?
Ru1 P3 C31 C36 -126.9(2) . . . . ?
C36 C31 C32 C33 -0.5(5) . . . . ?
P3 C31 C32 C33 -179.9(3) . . . . ?
C31 C32 C33 C34 1.0(6) . . . . ?
C32 C33 C34 C35 -0.8(6) . . . . ?
C33 C34 C35 C36 0.1(6) . . . . ?
C34 C35 C36 C31 0.4(5) . . . . ?
C32 C31 C36 C35 -0.2(5) . . . . ?
P3 C31 C36 C35 179.1(3) . . . . ?
C43 P3 C37 C38 123.4(3) . . . . ?
C31 P3 C37 C38 18.1(3) . . . . ?
Ru1 P3 C37 C38 -111.8(2) . . . . ?
C43 P3 C37 C42 -57.0(2) . . . . ?
C31 P3 C37 C42 -162.3(2) . . . . ?
Ru1 P3 C37 C42 67.8(2) . . . . ?
C42 C37 C38 C39 -1.0(4) . . . . ?
P3 C37 C38 C39 178.6(2) . . . . ?
C37 C38 C39 C40 0.9(5) . . . . ?
C38 C39 C40 C41 0.1(5) . . . . ?
C39 C40 C41 C42 -0.9(5) . . . . ?
C40 C41 C42 C37 0.8(5) . . . . ?
C38 C37 C42 C41 0.1(4) . . . . ?
P3 C37 C42 C41 -179.5(2) . . . . ?
C37 P3 C43 C44 140.8(2) . . . . ?
C31 P3 C43 C44 -114.5(2) . . . . ?
Ru1 P3 C43 C44 15.2(3) . . . . ?
C37 P3 C43 C48 -39.1(2) . . . . ?
C31 P3 C43 C48 65.6(2) . . . . ?
Ru1 P3 C43 C48 -164.71(19) . . . . ?
C48 C43 C44 C45 -1.2(4) . . . . ?
P3 C43 C44 C45 178.9(2) . . . . ?
C43 C44 C45 C46 0.8(4) . . . . ?
C44 C45 C46 C47 0.1(5) . . . . ?
C45 C46 C47 C48 -0.6(5) . . . . ?
C46 C47 C48 C43 0.2(4) . . . . ?
C44 C43 C48 C47 0.7(4) . . . . ?
P3 C43 C48 C47 -179.4(2) . . . . ?
C52 O00E C49 C50 -6.8(4) . . . . ?
O00E C49 C50 C51 25.0(4) . . . . ?
C49 C50 C51 C52 -32.7(4) . . . . ?
C49 O00E C52 C51 -14.5(4) . . . . ?
C50 C51 C52 O00E 29.4(4) . . . . ?
