#------------------------------------------------------------------------------
#$Date: 2020-06-06 04:23:29 +0300 (Sat, 06 Jun 2020) $
#$Revision: 252962 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/82/1558257.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_1558257
loop_
_publ_author_name
'Wang, Zheng'
'Zhao, Ziwei'
'Li, Yong'
'Zhong, Yanxia'
'Zhang, Qiuyue'
'Liu, Qingbin'
'Solan, Gregory'
'Ma, Yanping'
'Sun, Wen Hua'
_publ_section_title
;
 Ruthenium-catalyzed Hydrogenation of CO2 as a Route to Methyl Esters for
 use as Biofuels or fine Chemicals
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02942D
_journal_year                    2020
_chemical_formula_moiety         'C51 H53 Cl2 P3 Ru'
_chemical_formula_sum            'C51 H53 Cl2 P3 Ru'
_chemical_formula_weight         930.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-07-13
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-10-29 deposited with the CCDC.	2020-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.826(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4966(4)
_cell_length_b                   21.3798(7)
_cell_length_c                   17.4791(6)
_cell_measurement_reflns_used    10584
_cell_measurement_temperature    173
_cell_measurement_theta_max      31.1200
_cell_measurement_theta_min      1.8870
_cell_volume                     4601.5(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_av_unetI/netI     0.1437
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36309
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.469
_diffrn_reflns_theta_min         1.518
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39110
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       block
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.336
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.114
_refine_diff_density_max         2.930
_refine_diff_density_min         -1.805
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         13650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1426
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0878P)²+6.0654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1831
_refine_ls_wR_factor_ref         0.2175
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7921
_reflns_number_total             13650
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02942d2.cif
_cod_data_source_block           Ru2
_cod_database_code               1558257
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C01A(H01A)
2.b Secondary CH2 refined with riding coordinates:
 C00B(H00B,H00C), C00C(H00D,H00E), C00E(H00G,H00H)
2.c Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00D(H00F), C00H(H00I), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C013(H013), C014(H014), C015(H015), C016(H016), C018(H018),
 C01B(H01B), C01C(H01C), C01E(H01E), C01G(H01H), C01H(H01I), C01J(H01M),
 C01K(H01N), C01L(H01O), C01M(H01P), C01N(H01Q)
2.d Idealised Me refined as rotating group:
 C00T(H00N,H00S,H00T), C00Y(H00Y,H,HA), C01F(H01D,H01F,H01G), C01I(H01J,H01K,
 H01L)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Ru00 Ru 0.27233(3) 0.54199(2) 0.64485(2) 0.01692(11) Uani 1 1 d . . . . .
Cl00 Cl 0.46718(9) 0.53834(6) 0.65798(7) 0.0188(2) Uani 1 1 d . . . . .
P003 P 0.30199(10) 0.62976(6) 0.72447(8) 0.0181(3) Uani 1 1 d . . . . .
P004 P 0.28859(10) 0.48297(6) 0.75821(7) 0.0168(3) Uani 1 1 d . . . . .
P005 P 0.65354(11) 0.56377(7) 0.91110(8) 0.0221(3) Uani 1 1 d . . . . .
C008 C 0.3850(4) 0.4177(2) 0.7710(3) 0.0172(10) Uani 1 1 d . . . . .
C009 C 0.1639(4) 0.4419(2) 0.7693(3) 0.0204(11) Uani 1 1 d . . . . .
C00A C 0.4059(4) 0.3876(2) 0.8432(3) 0.0218(11) Uani 1 1 d . . . . .
H00A H 0.374530 0.402131 0.884390 0.026 Uiso 1 1 calc R . . . .
C00B C 0.3168(4) 0.5286(2) 0.8498(3) 0.0188(10) Uani 1 1 d . . . . .
H00B H 0.252857 0.553664 0.852598 0.023 Uiso 1 1 calc R . . . .
H00C H 0.323799 0.498952 0.892369 0.023 Uiso 1 1 calc R . . . .
C00C C 0.5199(4) 0.5317(2) 0.8738(3) 0.0174(10) Uani 1 1 d . . . . .
H00D H 0.522855 0.514880 0.822680 0.021 Uiso 1 1 calc R . . . .
H00E H 0.508972 0.496556 0.906648 0.021 Uiso 1 1 calc R . . . .
C00D C 0.0867(4) 0.4664(3) 0.8098(3) 0.0216(11) Uani 1 1 d . . . . .
H00F H 0.100855 0.503742 0.836907 0.026 Uiso 1 1 calc R . . . .
C00E C 0.4183(4) 0.6237(2) 0.8031(3) 0.0204(11) Uani 1 1 d . . . . .
H00G H 0.482395 0.616771 0.779892 0.024 Uiso 1 1 calc R . . . .
H00H H 0.427272 0.663968 0.829092 0.024 Uiso 1 1 calc R . . . .
C00F C 0.1920(4) 0.6573(2) 0.7734(3) 0.0208(11) Uani 1 1 d . . . . .
C00G C 0.3366(4) 0.6973(2) 0.6697(3) 0.0200(11) Uani 1 1 d . . . . .
C00H C 0.1242(4) 0.5837(2) 0.5751(3) 0.0216(11) Uani 1 1 d . . . . .
H00I H 0.086505 0.617145 0.591880 0.026 Uiso 1 1 calc R . . . .
C00I C 0.4164(4) 0.5730(2) 0.8661(3) 0.0201(11) Uani 1 1 d . . . . .
C00J C 0.7095(4) 0.4389(3) 0.8800(3) 0.0281(12) Uani 1 1 d . . . . .
H00J H 0.651908 0.438667 0.838530 0.034 Uiso 1 1 calc R . . . .
C00K C 0.4410(4) 0.7053(3) 0.6551(3) 0.0290(13) Uani 1 1 d . . . . .
H00K H 0.496267 0.678862 0.678106 0.035 Uiso 1 1 calc R . . . .
C00L C 0.4306(4) 0.3948(2) 0.7098(3) 0.0252(12) Uani 1 1 d . . . . .
H00L H 0.416181 0.413954 0.661310 0.030 Uiso 1 1 calc R . . . .
C00M C 0.4741(4) 0.3357(2) 0.8525(3) 0.0251(12) Uani 1 1 d . . . . .
H00M H 0.488567 0.315719 0.900383 0.030 Uiso 1 1 calc R . . . .
C00N C 0.7364(4) 0.4943(2) 0.9216(3) 0.0230(11) Uani 1 1 d . . . . .
C00O C 0.2545(5) 0.7371(3) 0.6350(3) 0.0302(13) Uani 1 1 d . . . . .
H00O H 0.184004 0.732205 0.644418 0.036 Uiso 1 1 calc R . . . .
C00P C -0.0109(5) 0.4360(3) 0.8102(3) 0.0329(13) Uani 1 1 d . . . . .
H00P H -0.061883 0.453108 0.837112 0.039 Uiso 1 1 calc R . . . .
C00Q C 0.2094(4) 0.5954(3) 0.5339(3) 0.0225(11) Uani 1 1 d . . . . .
H00Q H 0.223954 0.636338 0.520848 0.027 Uiso 1 1 calc R . . . .
C00R C 0.1610(4) 0.4729(2) 0.5723(3) 0.0247(12) Uani 1 1 d . . . . .
H00R H 0.146093 0.431948 0.585040 0.030 Uiso 1 1 calc R . . . .
C00S C 0.2724(4) 0.5471(2) 0.5124(3) 0.0233(11) Uani 1 1 d . . . . .
C00T C -0.0084(4) 0.5077(3) 0.6215(3) 0.0296(13) Uani 1 1 d . . . . .
H00N H 0.006247 0.478443 0.663609 0.044 Uiso 1 1 calc GR . . . .
H00S H -0.060799 0.490165 0.580544 0.044 Uiso 1 1 calc GR . . . .
H00T H -0.036557 0.545743 0.639457 0.044 Uiso 1 1 calc GR . . . .
C00U C 0.4988(5) 0.3425(3) 0.7217(3) 0.0305(13) Uani 1 1 d . . . . .
H00U H 0.530033 0.327148 0.680888 0.037 Uiso 1 1 calc R . . . .
C00V C 0.8258(4) 0.4942(3) 0.9807(3) 0.0290(13) Uani 1 1 d . . . . .
H00V H 0.846046 0.531065 1.007658 0.035 Uiso 1 1 calc R . . . .
C00W C 0.1412(4) 0.3848(3) 0.7309(3) 0.0273(12) Uani 1 1 d . . . . .
H00W H 0.192715 0.367147 0.704780 0.033 Uiso 1 1 calc R . . . .
C00X C 0.7072(5) 0.5893(3) 0.7641(3) 0.0346(14) Uani 1 1 d . . . . .
H00X H 0.700895 0.546539 0.754915 0.042 Uiso 1 1 calc R . . . .
C00Y C 0.4084(4) 0.6049(3) 0.9435(3) 0.0251(12) Uani 1 1 d . . . . .
H00Y H 0.339362 0.625376 0.939627 0.038 Uiso 1 1 calc GR . . . .
H H 0.465544 0.635130 0.955484 0.038 Uiso 1 1 calc GR . . . .
HA H 0.415311 0.573978 0.983951 0.038 Uiso 1 1 calc GR . . . .
C00Z C 0.0941(4) 0.6271(3) 0.7642(3) 0.0253(12) Uani 1 1 d . . . . .
H00Z H 0.081273 0.593897 0.729506 0.030 Uiso 1 1 calc R . . . .
C010 C 0.5200(4) 0.3136(3) 0.7923(3) 0.0268(12) Uani 1 1 d . . . . .
H010 H 0.565724 0.279005 0.799369 0.032 Uiso 1 1 calc R . . . .
C011 C 0.2097(4) 0.7070(2) 0.8262(3) 0.0267(12) Uani 1 1 d . . . . .
H011 H 0.275405 0.728413 0.832705 0.032 Uiso 1 1 calc R . . . .
C012 C 0.7678(5) 0.3845(3) 0.9000(4) 0.0315(13) Uani 1 1 d . . . . .
H012 H 0.748367 0.347711 0.872826 0.038 Uiso 1 1 calc R . . . .
C013 C 0.0335(5) 0.6931(3) 0.8583(3) 0.0358(15) Uani 1 1 d . . . . .
H013 H -0.019433 0.704562 0.887213 0.043 Uiso 1 1 calc R . . . .
C014 C 0.2792(5) 0.7851(3) 0.5854(4) 0.0360(15) Uani 1 1 d . . . . .
H014 H 0.224694 0.812003 0.562240 0.043 Uiso 1 1 calc R . . . .
C015 C 0.0140(4) 0.6448(3) 0.8054(3) 0.0298(13) Uani 1 1 d . . . . .
H015 H -0.052579 0.624226 0.797462 0.036 Uiso 1 1 calc R . . . .
C016 C 0.8859(5) 0.4399(3) 1.0005(3) 0.0366(15) Uani 1 1 d . . . . .
H016 H 0.945910 0.440660 1.040084 0.044 Uiso 1 1 calc R . . . .
C018 C 0.0444(5) 0.3540(3) 0.7309(3) 0.0318(14) Uani 1 1 d . . . . .
H018 H 0.030751 0.316241 0.704681 0.038 Uiso 1 1 calc R . . . .
C019 C 0.6933(4) 0.6131(3) 0.8366(3) 0.0297(13) Uani 1 1 d . . . . .
C01A C 0.3585(4) 0.5568(3) 0.4622(3) 0.0291(13) Uani 1 1 d . . . . .
H01A H 0.410915 0.522417 0.472355 0.035 Uiso 1 1 calc R . . . .
C01B C 0.2499(4) 0.4847(2) 0.5342(3) 0.0226(11) Uani 1 1 d . . . . .
H01B H 0.293814 0.451898 0.523284 0.027 Uiso 1 1 calc R . . . .
C01C C -0.0332(5) 0.3797(3) 0.7704(3) 0.0333(14) Uani 1 1 d . . . . .
H01C H -0.099102 0.359523 0.770168 0.040 Uiso 1 1 calc R . . . .
C01D C 0.0947(4) 0.5215(3) 0.5915(3) 0.0245(12) Uani 1 1 d . . . . .
C01E C 0.8561(5) 0.3850(3) 0.9613(3) 0.0357(15) Uani 1 1 d . . . . .
H01E H 0.894627 0.348364 0.975395 0.043 Uiso 1 1 calc R . . . .
C01F C 0.4198(6) 0.6177(3) 0.4763(4) 0.0486(18) Uani 1 1 d . . . . .
H01D H 0.373243 0.651685 0.456037 0.073 Uiso 1 1 calc GR . . . .
H01F H 0.481983 0.616714 0.450696 0.073 Uiso 1 1 calc GR . . . .
H01G H 0.443319 0.623457 0.531032 0.073 Uiso 1 1 calc GR . . . .
C01G C 0.1319(5) 0.7247(3) 0.8685(4) 0.0350(14) Uani 1 1 d . . . . .
H01H H 0.144942 0.757551 0.903671 0.042 Uiso 1 1 calc R . . . .
C01H C 0.7299(5) 0.6280(4) 0.7070(4) 0.0480(18) Uani 1 1 d . . . . .
H01I H 0.737856 0.611952 0.658814 0.058 Uiso 1 1 calc R . . . .
C01I C 0.3001(5) 0.5512(3) 0.3779(3) 0.0396(16) Uani 1 1 d . . . . .
H01J H 0.261086 0.512386 0.371155 0.059 Uiso 1 1 calc GR . . . .
H01K H 0.352447 0.552515 0.343668 0.059 Uiso 1 1 calc GR . . . .
H01L H 0.250035 0.585373 0.366157 0.059 Uiso 1 1 calc GR . . . .
C01J C 0.4638(5) 0.7533(3) 0.6056(4) 0.0379(15) Uani 1 1 d . . . . .
H01M H 0.534231 0.758895 0.596127 0.045 Uiso 1 1 calc R . . . .
C01K C 0.3821(6) 0.7921(3) 0.5712(4) 0.0388(16) Uani 1 1 d . . . . .
H01N H 0.397225 0.823467 0.537875 0.047 Uiso 1 1 calc R . . . .
C01L C 0.7408(5) 0.6906(4) 0.7212(5) 0.059(2) Uani 1 1 d . . . . .
H01O H 0.756334 0.716719 0.682069 0.070 Uiso 1 1 calc R . . . .
C01M C 0.7054(5) 0.6762(3) 0.8507(4) 0.0448(17) Uani 1 1 d . . . . .
H01P H 0.697753 0.692476 0.898786 0.054 Uiso 1 1 calc R . . . .
C01N C 0.7296(6) 0.7162(3) 0.7911(5) 0.057(2) Uani 1 1 d . . . . .
H01Q H 0.737775 0.759029 0.799458 0.068 Uiso 1 1 calc R . . . .
Cl2 Cl 0.6655(4) 0.5979(2) 0.9864(3) 0.1724(17) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
P003 Ru00 Cl00 85.06(4) . . ?
P003 Ru00 P004 86.92(5) . . ?
P004 Ru00 Cl00 87.79(4) . . ?
C00H Ru00 Cl00 143.09(14) . . ?
C00H Ru00 P003 92.12(14) . . ?
C00H Ru00 P004 128.89(14) . . ?
C00H Ru00 C00Q 36.44(18) . . ?
C00H Ru00 C00R 65.17(19) . . ?
C00H Ru00 C00S 64.88(19) . . ?
C00H Ru00 C01B 77.22(19) . . ?
C00H Ru00 C01D 36.65(19) . . ?
C00Q Ru00 Cl00 107.14(14) . . ?
C00Q Ru00 P003 95.83(14) . . ?
C00Q Ru00 P004 164.98(14) . . ?
C00Q Ru00 C00S 35.23(18) . . ?
C00Q Ru00 C01D 65.17(19) . . ?
C00R Ru00 Cl00 123.16(15) . . ?
C00R Ru00 P003 151.76(15) . . ?
C00R Ru00 P004 94.53(14) . . ?
C00R Ru00 C00Q 76.11(19) . . ?
C00R Ru00 C00S 64.90(19) . . ?
C00R Ru00 C01B 36.34(19) . . ?
C00R Ru00 C01D 35.85(19) . . ?
C00S Ru00 Cl00 85.65(13) . . ?
C00S Ru00 P003 122.16(14) . . ?
C00S Ru00 P004 149.36(14) . . ?
C01B Ru00 Cl00 92.26(14) . . ?
C01B Ru00 P003 158.40(14) . . ?
C01B Ru00 P004 114.43(14) . . ?
C01B Ru00 C00Q 64.46(19) . . ?
C01B Ru00 C00S 36.26(18) . . ?
C01B Ru00 C01D 65.2(2) . . ?
C01D Ru00 Cl00 157.42(15) . . ?
C01D Ru00 P003 116.15(15) . . ?
C01D Ru00 P004 100.36(14) . . ?
C01D Ru00 C00S 76.61(19) . . ?
C00E P003 Ru00 114.72(17) . . ?
C00E P003 C00F 103.6(2) . . ?
C00F P003 Ru00 118.81(17) . . ?
C00G P003 Ru00 110.59(17) . . ?
C00G P003 C00E 102.8(2) . . ?
C00G P003 C00F 104.7(2) . . ?
C008 P004 Ru00 118.46(17) . . ?
C008 P004 C00B 105.7(2) . . ?
C009 P004 Ru00 113.45(16) . . ?
C009 P004 C008 100.2(2) . . ?
C009 P004 C00B 101.6(2) . . ?
C00B P004 Ru00 115.15(17) . . ?
C00N P005 C00C 101.7(2) . . ?
C00N P005 C019 109.3(3) . . ?
C019 P005 C00C 108.0(2) . . ?
Cl2 P005 C00C 116.7(3) . . ?
Cl2 P005 C00N 110.2(3) . . ?
Cl2 P005 C019 110.6(3) . . ?
C00A C008 P004 118.5(4) . . ?
C00L C008 P004 121.6(4) . . ?
C00L C008 C00A 119.7(5) . . ?
C00D C009 P004 123.4(4) . . ?
C00D C009 C00W 118.0(5) . . ?
C00W C009 P004 118.4(4) . . ?
C008 C00A H00A 120.4 . . ?
C00M C00A C008 119.2(5) . . ?
C00M C00A H00A 120.4 . . ?
P004 C00B H00B 107.2 . . ?
P004 C00B H00C 107.2 . . ?
H00B C00B H00C 106.8 . . ?
C00I C00B P004 120.5(4) . . ?
C00I C00B H00B 107.2 . . ?
C00I C00B H00C 107.2 . . ?
P005 C00C H00D 107.0 . . ?
P005 C00C H00E 107.0 . . ?
H00D C00C H00E 106.8 . . ?
C00I C00C P005 121.2(3) . . ?
C00I C00C H00D 107.0 . . ?
C00I C00C H00E 107.0 . . ?
C009 C00D H00F 119.5 . . ?
C00P C00D C009 120.9(5) . . ?
C00P C00D H00F 119.5 . . ?
P003 C00E H00G 107.7 . . ?
P003 C00E H00H 107.7 . . ?
H00G C00E H00H 107.1 . . ?
C00I C00E P003 118.6(3) . . ?
C00I C00E H00G 107.7 . . ?
C00I C00E H00H 107.7 . . ?
C00Z C00F P003 121.3(4) . . ?
C00Z C00F C011 118.2(5) . . ?
C011 C00F P003 120.3(4) . . ?
C00K C00G P003 120.8(4) . . ?
C00K C00G C00O 119.5(5) . . ?
C00O C00G P003 119.4(4) . . ?
Ru00 C00H H00I 123.7 . . ?
C00Q C00H Ru00 73.7(3) . . ?
C00Q C00H H00I 119.5 . . ?
C00Q C00H C01D 120.9(5) . . ?
C01D C00H Ru00 74.6(3) . . ?
C01D C00H H00I 119.5 . . ?
C00B C00I C00C 107.4(4) . . ?
C00E C00I C00B 114.0(4) . . ?
C00E C00I C00C 110.3(4) . . ?
C00Y C00I C00B 105.2(4) . . ?
C00Y C00I C00C 110.7(4) . . ?
C00Y C00I C00E 109.1(4) . . ?
C00N C00J H00J 119.7 . . ?
C012 C00J H00J 119.7 . . ?
C012 C00J C00N 120.6(5) . . ?
C00G C00K H00K 119.9 . . ?
C00G C00K C01J 120.2(5) . . ?
C01J C00K H00K 119.9 . . ?
C008 C00L H00L 120.4 . . ?
C008 C00L C00U 119.2(5) . . ?
C00U C00L H00L 120.4 . . ?
C00A C00M H00M 119.5 . . ?
C010 C00M C00A 121.0(5) . . ?
C010 C00M H00M 119.5 . . ?
C00J C00N P005 124.1(4) . . ?
C00V C00N P005 116.9(4) . . ?
C00V C00N C00J 118.6(5) . . ?
C00G C00O H00O 120.3 . . ?
C00G C00O C014 119.5(6) . . ?
C014 C00O H00O 120.3 . . ?
C00D C00P H00P 119.8 . . ?
C00D C00P C01C 120.3(6) . . ?
C01C C00P H00P 119.8 . . ?
Ru00 C00Q H00Q 129.0 . . ?
C00H C00Q Ru00 69.9(3) . . ?
C00H C00Q H00Q 119.3 . . ?
C00S C00Q Ru00 74.2(3) . . ?
C00S C00Q C00H 121.3(5) . . ?
C00S C00Q H00Q 119.3 . . ?
Ru00 C00R H00R 127.6 . . ?
C01B C00R Ru00 71.9(3) . . ?
C01B C00R H00R 119.2 . . ?
C01D C00R Ru00 73.5(3) . . ?
C01D C00R H00R 119.2 . . ?
C01D C00R C01B 121.6(5) . . ?
C00Q C00S Ru00 70.6(3) . . ?
C00Q C00S C01A 123.1(5) . . ?
C00Q C00S C01B 118.5(5) . . ?
C01A C00S Ru00 135.0(4) . . ?
C01B C00S Ru00 69.9(3) . . ?
C01B C00S C01A 118.3(5) . . ?
H00N C00T H00S 109.5 . . ?
H00N C00T H00T 109.5 . . ?
H00S C00T H00T 109.5 . . ?
C01D C00T H00N 109.5 . . ?
C01D C00T H00S 109.5 . . ?
C01D C00T H00T 109.5 . . ?
C00L C00U H00U 119.5 . . ?
C010 C00U C00L 121.1(5) . . ?
C010 C00U H00U 119.5 . . ?
C00N C00V H00V 119.5 . . ?
C00N C00V C016 121.1(6) . . ?
C016 C00V H00V 119.5 . . ?
C009 C00W H00W 119.2 . . ?
C018 C00W C009 121.5(6) . . ?
C018 C00W H00W 119.2 . . ?
C019 C00X H00X 119.5 . . ?
C01H C00X H00X 119.5 . . ?
C01H C00X C019 121.0(7) . . ?
C00I C00Y H00Y 109.5 . . ?
C00I C00Y H 109.5 . . ?
C00I C00Y HA 109.5 . . ?
H00Y C00Y H 109.5 . . ?
H00Y C00Y HA 109.5 . . ?
H C00Y HA 109.5 . . ?
C00F C00Z H00Z 119.2 . . ?
C00F C00Z C015 121.5(5) . . ?
C015 C00Z H00Z 119.2 . . ?
C00M C010 H010 120.1 . . ?
C00U C010 C00M 119.8(5) . . ?
C00U C010 H010 120.1 . . ?
C00F C011 H011 119.4 . . ?
C01G C011 C00F 121.2(5) . . ?
C01G C011 H011 119.4 . . ?
C00J C012 H012 120.0 . . ?
C00J C012 C01E 119.9(6) . . ?
C01E C012 H012 120.0 . . ?
C015 C013 H013 120.0 . . ?
C015 C013 C01G 120.0(5) . . ?
C01G C013 H013 120.0 . . ?
C00O C014 H014 119.8 . . ?
C01K C014 C00O 120.3(6) . . ?
C01K C014 H014 119.8 . . ?
C00Z C015 C013 119.5(5) . . ?
C00Z C015 H015 120.2 . . ?
C013 C015 H015 120.2 . . ?
C00V C016 H016 120.1 . . ?
C01E C016 C00V 119.9(5) . . ?
C01E C016 H016 120.1 . . ?
C00W C018 H018 120.1 . . ?
C00W C018 C01C 119.8(5) . . ?
C01C C018 H018 120.1 . . ?
C00X C019 P005 122.0(4) . . ?
C01M C019 P005 118.6(5) . . ?
C01M C019 C00X 119.3(6) . . ?
C00S C01A H01A 108.1 . . ?
C00S C01A C01I 106.1(5) . . ?
C01F C01A C00S 114.5(5) . . ?
C01F C01A H01A 108.1 . . ?
C01F C01A C01I 111.6(5) . . ?
C01I C01A H01A 108.1 . . ?
Ru00 C01B H01B 126.3 . . ?
C00R C01B Ru00 71.7(3) . . ?
C00R C01B C00S 119.9(5) . . ?
C00R C01B H01B 120.0 . . ?
C00S C01B Ru00 73.8(3) . . ?
C00S C01B H01B 120.0 . . ?
C00P C01C C018 119.4(5) . . ?
C00P C01C H01C 120.3 . . ?
C018 C01C H01C 120.3 . . ?
C00H C01D Ru00 68.8(3) . . ?
C00H C01D C00T 121.4(5) . . ?
C00R C01D Ru00 70.7(3) . . ?
C00R C01D C00H 117.4(5) . . ?
C00R C01D C00T 121.1(5) . . ?
C00T C01D Ru00 136.3(4) . . ?
C012 C01E H01E 120.1 . . ?
C016 C01E C012 119.8(5) . . ?
C016 C01E H01E 120.1 . . ?
C01A C01F H01D 109.5 . . ?
C01A C01F H01F 109.5 . . ?
C01A C01F H01G 109.5 . . ?
H01D C01F H01F 109.5 . . ?
H01D C01F H01G 109.5 . . ?
H01F C01F H01G 109.5 . . ?
C011 C01G C013 119.5(6) . . ?
C011 C01G H01H 120.3 . . ?
C013 C01G H01H 120.3 . . ?
C00X C01H H01I 120.4 . . ?
C01L C01H C00X 119.2(8) . . ?
C01L C01H H01I 120.4 . . ?
C01A C01I H01J 109.5 . . ?
C01A C01I H01K 109.5 . . ?
C01A C01I H01L 109.5 . . ?
H01J C01I H01K 109.5 . . ?
H01J C01I H01L 109.5 . . ?
H01K C01I H01L 109.5 . . ?
C00K C01J H01M 120.1 . . ?
C01K C01J C00K 119.8(6) . . ?
C01K C01J H01M 120.1 . . ?
C014 C01K C01J 120.8(6) . . ?
C014 C01K H01N 119.6 . . ?
C01J C01K H01N 119.6 . . ?
C01H C01L H01O 118.8 . . ?
C01H C01L C01N 122.3(7) . . ?
C01N C01L H01O 118.8 . . ?
C019 C01M H01P 120.3 . . ?
C019 C01M C01N 119.4(7) . . ?
C01N C01M H01P 120.3 . . ?
C01L C01N C01M 118.7(7) . . ?
C01L C01N H01Q 120.7 . . ?
C01M C01N H01Q 120.7 . . ?
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
Ru00 Cl00 2.4077(12) . ?
Ru00 P003 2.3280(14) . ?
Ru00 P004 2.3285(13) . ?
Ru00 C00H 2.223(5) . ?
Ru00 C00Q 2.272(5) . ?
Ru00 C00R 2.263(5) . ?
Ru00 C00S 2.318(5) . ?
Ru00 C01B 2.266(5) . ?
Ru00 C01D 2.299(5) . ?
P003 C00E 1.826(5) . ?
P003 C00F 1.836(5) . ?
P003 C00G 1.824(5) . ?
P004 C008 1.832(5) . ?
P004 C009 1.827(5) . ?
P004 C00B 1.857(5) . ?
P005 C00C 1.820(5) . ?
P005 C00N 1.802(5) . ?
P005 C019 1.810(6) . ?
P005 Cl2 1.491(5) . ?
C008 C00A 1.401(7) . ?
C008 C00L 1.385(7) . ?
C009 C00D 1.393(7) . ?
C009 C00W 1.400(7) . ?
C00A H00A 0.9300 . ?
C00A C00M 1.392(7) . ?
C00B H00B 0.9700 . ?
C00B H00C 0.9700 . ?
C00B C00I 1.552(7) . ?
C00C H00D 0.9700 . ?
C00C H00E 0.9700 . ?
C00C C00I 1.552(7) . ?
C00D H00F 0.9300 . ?
C00D C00P 1.383(7) . ?
C00E H00G 0.9700 . ?
C00E H00H 0.9700 . ?
C00E C00I 1.548(7) . ?
C00F C00Z 1.368(7) . ?
C00F C011 1.400(7) . ?
C00G C00K 1.383(7) . ?
C00G C00O 1.390(7) . ?
C00H H00I 0.9300 . ?
C00H C00Q 1.406(7) . ?
C00H C01D 1.423(7) . ?
C00I C00Y 1.534(7) . ?
C00J H00J 0.9300 . ?
C00J C00N 1.399(8) . ?
C00J C012 1.386(8) . ?
C00K H00K 0.9300 . ?
C00K C01J 1.402(8) . ?
C00L H00L 0.9300 . ?
C00L C00U 1.400(7) . ?
C00M H00M 0.9300 . ?
C00M C010 1.366(8) . ?
C00N C00V 1.387(7) . ?
C00O H00O 0.9300 . ?
C00O C014 1.410(8) . ?
C00P H00P 0.9300 . ?
C00P C01C 1.392(8) . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.389(7) . ?
C00R H00R 0.9300 . ?
C00R C01B 1.412(8) . ?
C00R C01D 1.405(8) . ?
C00S C01A 1.515(7) . ?
C00S C01B 1.427(7) . ?
C00T H00N 0.9600 . ?
C00T H00S 0.9600 . ?
C00T H00T 0.9600 . ?
C00T C01D 1.500(7) . ?
C00U H00U 0.9300 . ?
C00U C010 1.364(8) . ?
C00V H00V 0.9300 . ?
C00V C016 1.395(8) . ?
C00W H00W 0.9300 . ?
C00W C018 1.377(7) . ?
C00X H00X 0.9300 . ?
C00X C019 1.403(8) . ?
C00X C01H 1.364(9) . ?
C00Y H00Y 0.9600 . ?
C00Y H 0.9600 . ?
C00Y HA 0.9600 . ?
C00Z H00Z 0.9300 . ?
C00Z C015 1.381(7) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C01G 1.371(8) . ?
C012 H012 0.9300 . ?
C012 C01E 1.400(8) . ?
C013 H013 0.9300 . ?
C013 C015 1.382(8) . ?
C013 C01G 1.387(8) . ?
C014 H014 0.9300 . ?
C014 C01K 1.359(9) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C016 C01E 1.378(9) . ?
C018 H018 0.9300 . ?
C018 C01C 1.395(8) . ?
C019 C01M 1.375(8) . ?
C01A H01A 0.9800 . ?
C01A C01F 1.511(8) . ?
C01A C01I 1.532(8) . ?
C01B H01B 0.9300 . ?
C01C H01C 0.9300 . ?
C01E H01E 0.9300 . ?
C01F H01D 0.9600 . ?
C01F H01F 0.9600 . ?
C01F H01G 0.9600 . ?
C01G H01H 0.9300 . ?
C01H H01I 0.9300 . ?
C01H C01L 1.362(11) . ?
C01I H01J 0.9600 . ?
C01I H01K 0.9600 . ?
C01I H01L 0.9600 . ?
C01J H01M 0.9300 . ?
C01J C01K 1.371(8) . ?
C01K H01N 0.9300 . ?
C01L H01O 0.9300 . ?
C01L C01N 1.368(12) . ?
C01M H01P 0.9300 . ?
C01M C01N 1.420(10) . ?
C01N H01Q 0.9300 . ?
