#------------------------------------------------------------------------------
#$Date: 2024-01-06 08:48:56 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288719 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/02/1570285.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_1570285
loop_
_publ_author_name
'Nath, Shambhu'
'Yadav, Ekta'
'Raghuvanshi, Abhinav'
'Singh, Amrendra K.'
_publ_section_title
;
 Mechanistic insights and comparative analysis of Ru(ii)--NNC pincer
 complexes with anionic-, protic-, and classical-NHCs for transfer
 hydrogenation of ketones
;
_journal_issue                   24
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              7085
_journal_page_last               7099
_journal_paper_doi               10.1039/D3CY01383A
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C60 H49 Cl N5 O P2 Ru, Cl, C H4 O'
_chemical_formula_sum            'C61 H53 Cl2 N5 O2 P2 Ru'
_chemical_formula_weight         1121.99
_chemical_name_systematic        aks-sn-4-265
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-10-04 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 131.809(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5479(11)
_cell_length_b                   22.1691(10)
_cell_length_c                   23.429(2)
_cell_measurement_reflns_used    5420
_cell_measurement_temperature    298
_cell_measurement_theta_max      70.4130
_cell_measurement_theta_min      4.3540
_cell_volume                     5245.0(13)
_computing_cell_refinement       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  12.00   1.00   10.00    --    0.00  70.00  30.00   29
  2  ω     16.00  64.00   1.00   10.00    --    0.00  70.00  30.00   48
  3  ω     29.00 120.00   1.00   10.00    --   54.00  70.00  30.00   91
  4  ω    -15.00  78.00   1.00   10.00    --   54.00 -70.00-100.00   93
  5  ω     83.00 166.00   1.00   10.00    --  108.00  70.00  30.00   83
  6  ω     65.00 134.00   1.00   10.00    --  108.00 -70.00-100.00   69
  7  ω    -68.00  -3.00   1.00   10.00    --    0.00 -57.00 -60.00   65
  8  ω    -68.00 -34.00   1.00   10.00    --    0.00 -70.00-100.00   34
  9  ω     38.00 101.00   1.00   10.00    --   54.00  57.00 120.00   63
 10  ω    -11.00  15.00   1.00   10.00    --   54.00 -57.00 150.00   26
 11  ω     31.00 110.00   1.00   10.00    --   54.00-125.00  90.00   79
 12  ω     42.00  67.00   1.00   10.00    --   54.00 -57.00 150.00   25
 13  ω     40.00 112.00   1.00   10.00    --  108.00-111.00 -60.00   72
 14  ω    144.00 171.00   1.00   10.00    --  108.00  77.00 120.00   27
 15  ω     38.00 113.00   1.00   10.00    --  108.00-111.00  90.00   75
 16  ω     88.00 178.00   1.00   10.00    --  108.00  50.00  90.00   90
 17  ω     50.00  77.00   1.00   10.00    --  108.00-111.00 -90.00   27
 18  ω     36.00 101.00   1.00   10.00    --  108.00-111.00-180.00   65
 19  ω    101.00 159.00   1.00   10.00    --  108.00 111.00-150.00   58
 20  ω    117.00 176.00   1.00   10.00    --  108.00 111.00-120.00   59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0939872000
_diffrn_orient_matrix_UB_12      0.0456604000
_diffrn_orient_matrix_UB_13      0.0648594000
_diffrn_orient_matrix_UB_21      -0.0193111000
_diffrn_orient_matrix_UB_22      -0.0321178000
_diffrn_orient_matrix_UB_23      0.0502416000
_diffrn_orient_matrix_UB_31      0.1186718000
_diffrn_orient_matrix_UB_32      -0.0413677000
_diffrn_orient_matrix_UB_33      0.0325212000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1173
_diffrn_reflns_av_unetI/netI     0.1304
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25346
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.196
_diffrn_reflns_theta_min         3.904
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.327
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2312
_exptl_crystal_preparation       'Ether/Methanol , v/v 1:1'
_exptl_crystal_recrystallization_method
'Slow deffusion of diethyl ether in methanol'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.757
_refine_diff_density_min         -2.007
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         9922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.0960
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2217
_refine_ls_wR_factor_ref         0.2727
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5656
_reflns_number_total             9922
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cy01383a2.cif
_cod_data_source_block           aks2
_cod_depositor_comments          'Adding full bibliography for 1570285.cif.'
_cod_original_cell_volume        5245.0(11)
_cod_database_code               1570285
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C61H53Cl2N5O2P2Ru
_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_max   0.527
_shelx_estimated_absorpt_t_min   0.290
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C00I(H00I), C00L(H00L), C00M(H00M), C00O(H00O), C00R(H00R),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C013(H013), C014(H014), C015(H015),
 C017(H017), C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C),
 C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I),
 C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O),
 C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T), C01V(H01V),
 C01W(H01W), C01X(H01X), C01Y(H01Y), C01Z(H01Z)
2.b Idealised Me refined as rotating group:
 C020(H02D,H02E,H02F), C021(H02A,H02B,H02C)
2.c Idealised tetrahedral OH refined as rotating group:
 O00S(H00S)
;
_olex2_submission_original_sample_id AKS202A
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 7.674
_oxdiff_exptl_absorpt_empirical_full_min 0.314
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
Ru1 Ru 0.37231(5) 0.59947(3) 0.32167(3) 0.0490(2) Uani 1 1 d . . . . .
P1 P 0.59031(18) 0.63979(10) 0.41428(13) 0.0540(5) Uani 1 1 d . . . . .
Cl1 Cl 0.3797(2) 0.57598(11) 0.42504(13) 0.0640(5) Uani 1 1 d . . . . .
P2 P 0.15025(19) 0.56207(10) 0.23414(13) 0.0532(5) Uani 1 1 d . . . . .
Cl2 Cl 0.2282(3) 0.74766(15) 0.44349(18) 0.0983(9) Uani 1 1 d . . . . .
N3 N 0.3660(5) 0.6219(3) 0.2353(3) 0.0446(14) Uani 1 1 d . . . . .
N2 N 0.2842(6) 0.7103(3) 0.2417(4) 0.0533(16) Uani 1 1 d . . . . .
N1 N 0.2550(6) 0.7215(3) 0.3218(4) 0.0570(17) Uani 1 1 d . . . . .
H1 H 0.254078 0.715461 0.357701 0.068 Uiso 1 1 calc R . . . .
N5 N 0.4577(6) 0.5134(3) 0.3316(4) 0.0513(16) Uani 1 1 d . . . . .
N4 N 0.4299(6) 0.5265(3) 0.2195(4) 0.0580(17) Uani 1 1 d . . . . .
C00B C 0.0643(7) 0.5896(4) 0.1373(5) 0.054(2) Uani 1 1 d . . . . .
C1 C 0.2987(7) 0.6811(4) 0.3006(4) 0.0492(18) Uani 1 1 d . . . . .
C00D C 0.1272(8) 0.4798(4) 0.2235(5) 0.057(2) Uani 1 1 d . . . . .
C00E C 0.2116(7) 0.7739(4) 0.2795(5) 0.056(2) Uani 1 1 d . . . . .
C00F C 0.2295(7) 0.7687(4) 0.2285(5) 0.064(2) Uani 1 1 d . . . . .
C00G C 0.7191(7) 0.5817(4) 0.4618(5) 0.059(2) Uani 1 1 d . . . . .
C00H C 0.4649(8) 0.4919(4) 0.2816(5) 0.059(2) Uani 1 1 d . . . . .
C00I C 0.3138(9) 0.7050(4) 0.1509(5) 0.067(2) Uani 1 1 d . . . . .
H00I H 0.283704 0.744259 0.133996 0.080 Uiso 1 1 calc R . . . .
C00J C 0.3198(7) 0.6797(4) 0.2062(5) 0.056(2) Uani 1 1 d . . . . .
C00K C 0.3965(8) 0.5888(4) 0.2013(5) 0.056(2) Uani 1 1 d . . . . .
C00L C 0.0613(9) 0.6165(4) 0.3031(5) 0.063(2) Uani 1 1 d . . . . .
H00L H 0.147724 0.630293 0.340914 0.075 Uiso 1 1 calc R . . . .
C00M C 0.0881(7) 0.5631(4) 0.0941(5) 0.059(2) Uani 1 1 d . . . . .
H00M H 0.139480 0.528341 0.111862 0.071 Uiso 1 1 calc R . . . .
C00N C 0.6278(7) 0.6959(4) 0.3726(5) 0.063(2) Uani 1 1 d . . . . .
C00O C 0.5568(9) 0.4213(4) 0.4048(6) 0.073(3) Uani 1 1 d . . . . .
H00O H 0.591309 0.399472 0.448491 0.088 Uiso 1 1 calc R . . . .
C00P C 0.0292(8) 0.5829(4) 0.2434(5) 0.058(2) Uani 1 1 d . . . . .
C00Q C 0.6401(8) 0.6845(4) 0.4968(5) 0.064(2) Uani 1 1 d . . . . .
C00R C -0.0084(9) 0.6426(5) 0.1114(6) 0.072(3) Uani 1 1 d . . . . .
H00R H -0.021715 0.662077 0.140984 0.086 Uiso 1 1 calc R . . . .
O00S O 0.1499(8) 0.8214(5) 0.0228(5) 0.113(3) Uani 1 1 d . . . . .
H00S H 0.176600 0.803971 0.004423 0.170 Uiso 1 1 calc GR . . . .
C00T C 0.4382(9) 0.4945(4) 0.1677(6) 0.067(2) Uani 1 1 d . . . . .
C00U C 0.3539(10) 0.6702(4) 0.1211(6) 0.077(3) Uani 1 1 d . . . . .
H00U H 0.349907 0.685976 0.082810 0.093 Uiso 1 1 calc R . . . .
C00V C 0.1912(9) 0.8152(5) 0.1775(6) 0.076(3) Uani 1 1 d . . . . .
H00V H 0.202647 0.812874 0.142594 0.092 Uiso 1 1 calc R . . . .
C00W C 0.5068(7) 0.4770(4) 0.3935(5) 0.061(2) Uani 1 1 d . . . . .
H00W H 0.505105 0.491991 0.429960 0.073 Uiso 1 1 calc R . . . .
C00X C 0.3277(9) 0.4697(4) 0.1012(6) 0.073(3) Uani 1 1 d . . . . .
H00X H 0.247459 0.471732 0.089631 0.088 Uiso 1 1 calc R . . . .
C00Y C 0.1561(8) 0.8251(4) 0.2843(6) 0.071(3) Uani 1 1 d . . . . .
H00Y H 0.146274 0.828031 0.319882 0.085 Uiso 1 1 calc R . . . .
C00Z C 0.2059(8) 0.4466(4) 0.2911(6) 0.067(2) Uani 1 1 d . . . . .
H00Z H 0.267116 0.466220 0.337768 0.081 Uiso 1 1 calc R . . . .
C010 C -0.0330(10) 0.6304(5) 0.3082(7) 0.084(3) Uani 1 1 d . . . . .
H010 H -0.009257 0.653058 0.349097 0.101 Uiso 1 1 calc R . . . .
C011 C 0.0333(10) 0.4502(5) 0.1559(6) 0.082(3) Uani 1 1 d . . . . .
H011 H -0.023210 0.472100 0.110562 0.098 Uiso 1 1 calc R . . . .
C012 C 0.5583(9) 0.4884(5) 0.1875(6) 0.079(3) Uani 1 1 d . . . . .
H012 H 0.634585 0.503628 0.233905 0.095 Uiso 1 1 calc R . . . .
C013 C 0.5100(11) 0.4324(5) 0.2880(6) 0.081(3) Uani 1 1 d . . . . .
H013 H 0.508780 0.416960 0.250606 0.097 Uiso 1 1 calc R . . . .
C014 C 0.5559(11) 0.3978(5) 0.3507(6) 0.081(3) Uani 1 1 d . . . . .
H014 H 0.585853 0.358679 0.355855 0.097 Uiso 1 1 calc R . . . .
C015 C 0.7683(10) 0.5599(5) 0.5324(6) 0.082(3) Uani 1 1 d . . . . .
H015 H 0.743643 0.578748 0.556740 0.098 Uiso 1 1 calc R . . . .
O1 O 0.4477(10) 0.4091(5) 0.0149(6) 0.138(4) Uani 1 1 d . . . . .
C017 C 0.3996(10) 0.6127(4) 0.1468(6) 0.070(3) Uani 1 1 d . . . . .
H017 H 0.431823 0.590070 0.128831 0.084 Uiso 1 1 calc R . . . .
C018 C 0.8363(11) 0.5003(5) 0.4611(8) 0.095(4) Uani 1 1 d . . . . .
H018 H 0.856704 0.479633 0.435573 0.114 Uiso 1 1 calc R . . . .
C019 C 0.5534(9) 0.7030(4) 0.5046(6) 0.071(3) Uani 1 1 d . . . . .
H019 H 0.465854 0.690190 0.469200 0.085 Uiso 1 1 calc R . . . .
C01A C 0.7728(9) 0.7012(4) 0.5521(5) 0.074(3) Uani 1 1 d . . . . .
H01A H 0.833626 0.688165 0.548403 0.089 Uiso 1 1 calc R . . . .
C01B C 0.0368(9) 0.5875(5) 0.0253(5) 0.071(3) Uani 1 1 d . . . . .
H01B H 0.051504 0.568911 -0.003996 0.085 Uiso 1 1 calc R . . . .
C01C C 0.1035(12) 0.3564(5) 0.2205(8) 0.085(3) Uani 1 1 d . . . . .
H01C H 0.098310 0.314543 0.219345 0.103 Uiso 1 1 calc R . . . .
C01D C 0.7525(8) 0.5507(5) 0.4259(6) 0.076(3) Uani 1 1 d . . . . .
H01D H 0.719190 0.563129 0.377999 0.091 Uiso 1 1 calc R . . . .
C01E C 0.1939(10) 0.3848(5) 0.2892(7) 0.083(3) Uani 1 1 d . . . . .
H01E H 0.246944 0.362609 0.334438 0.100 Uiso 1 1 calc R . . . .
C01F C -0.0611(10) 0.6666(5) 0.0415(6) 0.085(3) Uani 1 1 d . . . . .
H01F H -0.113344 0.701162 0.022940 0.102 Uiso 1 1 calc R . . . .
C01G C 0.5937(11) 0.7551(5) 0.3712(6) 0.082(3) Uani 1 1 d . . . . .
H01G H 0.558464 0.764873 0.393112 0.099 Uiso 1 1 calc R . . . .
C01H C 0.1341(10) 0.8660(5) 0.1818(6) 0.083(3) Uani 1 1 d . . . . .
H01H H 0.106789 0.897957 0.148319 0.100 Uiso 1 1 calc R . . . .
C01I C -0.1606(10) 0.6106(5) 0.2527(7) 0.088(3) Uani 1 1 d . . . . .
H01I H -0.223734 0.619473 0.256046 0.106 Uiso 1 1 calc R . . . .
C01J C 0.8129(12) 0.7372(5) 0.6121(6) 0.092(4) Uani 1 1 d . . . . .
H01J H 0.901490 0.748124 0.649480 0.110 Uiso 1 1 calc R . . . .
C01K C 0.7235(13) 0.7570(5) 0.6175(7) 0.099(4) Uani 1 1 d . . . . .
H01K H 0.751326 0.782018 0.657764 0.119 Uiso 1 1 calc R . . . .
C01L C 0.1171(9) 0.8706(5) 0.2328(6) 0.079(3) Uani 1 1 d . . . . .
H01L H 0.078217 0.905122 0.232833 0.095 Uiso 1 1 calc R . . . .
C01M C 0.0213(12) 0.3874(6) 0.1542(7) 0.089(3) Uani 1 1 d . . . . .
H01M H -0.042357 0.367337 0.108187 0.107 Uiso 1 1 calc R . . . .
C01N C 0.8523(10) 0.5113(5) 0.5669(7) 0.091(4) Uani 1 1 d . . . . .
H01N H 0.885493 0.498516 0.614686 0.110 Uiso 1 1 calc R . . . .
C01O C 0.8882(11) 0.4811(5) 0.5312(8) 0.101(4) Uani 1 1 d . . . . .
H01O H 0.946312 0.448570 0.554773 0.121 Uiso 1 1 calc R . . . .
C01P C 0.5652(11) 0.4586(6) 0.1365(7) 0.093(4) Uani 1 1 d . . . . .
H01P H 0.646303 0.453521 0.149491 0.111 Uiso 1 1 calc R . . . .
C01Q C -0.0362(10) 0.6396(5) 0.0000(6) 0.085(3) Uani 1 1 d . . . . .
H01Q H -0.069246 0.656593 -0.046055 0.102 Uiso 1 1 calc R . . . .
C01R C 0.5922(11) 0.7400(5) 0.5632(6) 0.085(3) Uani 1 1 d . . . . .
H01R H 0.531047 0.753470 0.566371 0.102 Uiso 1 1 calc R . . . .
C01S C 0.3332(12) 0.4427(6) 0.0523(6) 0.091(3) Uani 1 1 d . . . . .
H01S H 0.255867 0.426931 0.006860 0.109 Uiso 1 1 calc R . . . .
C01T C 0.6116(13) 0.8001(6) 0.3377(7) 0.101(4) Uani 1 1 d . . . . .
H01T H 0.591860 0.839916 0.339242 0.121 Uiso 1 1 calc R . . . .
C01U C 0.4499(13) 0.4373(6) 0.0671(7) 0.092(3) Uani 1 1 d . . . . .
C01V C 0.6566(10) 0.7867(6) 0.3033(7) 0.094(4) Uani 1 1 d . . . . .
H01V H 0.668195 0.817041 0.280723 0.113 Uiso 1 1 calc R . . . .
C01W C -0.1015(9) 0.5636(5) 0.1874(6) 0.081(3) Uani 1 1 d . . . . .
H01W H -0.126535 0.540939 0.146049 0.097 Uiso 1 1 calc R . . . .
C01X C 0.6704(13) 0.6851(6) 0.3359(9) 0.114(5) Uani 1 1 d . . . . .
H01X H 0.691051 0.645597 0.333732 0.137 Uiso 1 1 calc R . . . .
C01Y C -0.1942(10) 0.5781(6) 0.1931(8) 0.093(4) Uani 1 1 d . . . . .
H01Y H -0.281246 0.565125 0.155262 0.112 Uiso 1 1 calc R . . . .
C01Z C 0.6851(13) 0.7299(6) 0.3012(9) 0.119(5) Uani 1 1 d . . . . .
H01Z H 0.714984 0.720266 0.276289 0.143 Uiso 1 1 calc R . . . .
C020 C 0.0157(13) 0.8104(8) -0.0221(9) 0.145(6) Uani 1 1 d . . . . .
H02D H -0.011924 0.779863 -0.059248 0.218 Uiso 1 1 calc GR . . . .
H02E H -0.033061 0.846806 -0.047854 0.218 Uiso 1 1 calc GR . . . .
H02F H -0.000757 0.796823 0.009838 0.218 Uiso 1 1 calc GR . . . .
C021 C 0.5724(17) 0.3979(8) 0.0307(8) 0.161(8) Uani 1 1 d . . . . .
H02A H 0.551577 0.388143 -0.016237 0.242 Uiso 1 1 calc GR . . . .
H02B H 0.619426 0.364853 0.065921 0.242 Uiso 1 1 calc GR . . . .
H02C H 0.626727 0.433413 0.052648 0.242 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -12 -8 0.0810
-6 8 3 0.1112
3 -1 6 0.1404
-6 11 9 0.1052
-1 6 11 0.1209
-8 -3 14 0.0856
8 0 -15 0.0880
2 1 -2 0.0641
0 0 1 0.1266
-1 -4 -9 0.1592
6 -9 -3 0.1426
-4 10 11 0.1105
6 -10 -6 0.1256
-8 -5 10 0.0814
1 -6 -11 0.1344
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
P1 Ru1 Cl1 88.28(8) . . ?
P1 Ru1 P2 175.83(8) . . ?
P2 Ru1 Cl1 88.43(8) . . ?
N3 Ru1 P1 91.07(17) . . ?
N3 Ru1 Cl1 178.27(19) . . ?
N3 Ru1 P2 92.14(17) . . ?
N3 Ru1 N5 89.3(3) . . ?
N5 Ru1 P1 89.07(17) . . ?
N5 Ru1 Cl1 92.29(19) . . ?
N5 Ru1 P2 93.63(17) . . ?
C1 Ru1 P1 89.8(2) . . ?
C1 Ru1 Cl1 97.2(2) . . ?
C1 Ru1 P2 88.1(2) . . ?
C1 Ru1 N3 81.2(3) . . ?
C1 Ru1 N5 170.4(3) . . ?
C00G P1 Ru1 113.0(3) . . ?
C00G P1 C00N 108.0(4) . . ?
C00G P1 C00Q 101.8(4) . . ?
C00N P1 Ru1 112.4(3) . . ?
C00N P1 C00Q 98.9(4) . . ?
C00Q P1 Ru1 121.2(3) . . ?
C00B P2 Ru1 110.2(2) . . ?
C00B P2 C00D 104.6(4) . . ?
C00B P2 C00P 100.4(4) . . ?
C00D P2 Ru1 117.6(3) . . ?
C00D P2 C00P 100.4(4) . . ?
C00P P2 Ru1 121.3(3) . . ?
C00J N3 Ru1 114.9(5) . . ?
C00K N3 Ru1 129.5(6) . . ?
C00K N3 C00J 115.5(7) . . ?
C1 N2 C00F 110.1(7) . . ?
C00J N2 C1 119.0(7) . . ?
C00J N2 C00F 130.9(8) . . ?
C1 N1 C00E 112.3(7) . . ?
C00H N5 Ru1 124.8(6) . . ?
C00H N5 C00W 116.7(7) . . ?
C00W N5 Ru1 118.5(6) . . ?
C00H N4 C00K 130.8(7) . . ?
C00H N4 C00T 115.3(7) . . ?
C00K N4 C00T 113.8(7) . . ?
C00M C00B P2 120.0(6) . . ?
C00M C00B C00R 118.9(9) . . ?
C00R C00B P2 120.3(7) . . ?
N2 C1 Ru1 112.6(6) . . ?
N1 C1 Ru1 143.1(6) . . ?
N1 C1 N2 104.3(7) . . ?
C00Z C00D P2 116.0(7) . . ?
C011 C00D P2 125.1(8) . . ?
C011 C00D C00Z 118.7(9) . . ?
N1 C00E C00Y 128.1(9) . . ?
C00F C00E N1 108.5(7) . . ?
C00F C00E C00Y 123.4(9) . . ?
C00E C00F N2 104.8(8) . . ?
C00E C00F C00V 120.2(9) . . ?
C00V C00F N2 134.9(9) . . ?
C015 C00G P1 118.3(7) . . ?
C01D C00G P1 123.2(8) . . ?
C01D C00G C015 117.3(9) . . ?
N5 C00H N4 122.7(8) . . ?
N5 C00H C013 121.4(9) . . ?
C013 C00H N4 115.9(8) . . ?
C00J C00I C00U 117.3(9) . . ?
N2 C00J N3 112.3(7) . . ?
C00I C00J N3 124.6(8) . . ?
C00I C00J N2 123.1(8) . . ?
N3 C00K N4 121.0(7) . . ?
N3 C00K C017 122.9(8) . . ?
C017 C00K N4 116.1(8) . . ?
C00P C00L C010 121.3(9) . . ?
C01B C00M C00B 120.7(9) . . ?
C01G C00N P1 116.5(8) . . ?
C01X C00N P1 127.3(9) . . ?
C01X C00N C01G 115.7(10) . . ?
C00W C00O C014 118.6(10) . . ?
C00L C00P P2 123.4(6) . . ?
C00L C00P C01W 117.9(8) . . ?
C01W C00P P2 118.8(7) . . ?
C019 C00Q P1 123.5(7) . . ?
C019 C00Q C01A 119.2(9) . . ?
C01A C00Q P1 117.3(8) . . ?
C01F C00R C00B 120.0(10) . . ?
C00X C00T N4 120.5(8) . . ?
C00X C00T C012 119.9(9) . . ?
C012 C00T N4 119.6(9) . . ?
C017 C00U C00I 121.1(9) . . ?
C00F C00V C01H 116.2(10) . . ?
C00O C00W N5 124.5(9) . . ?
C01S C00X C00T 120.9(9) . . ?
C01L C00Y C00E 115.7(10) . . ?
C01E C00Z C00D 120.4(10) . . ?
C01I C010 C00L 119.9(11) . . ?
C00D C011 C01M 120.7(11) . . ?
C00T C012 C01P 119.3(10) . . ?
C014 C013 C00H 119.0(10) . . ?
C00O C014 C013 119.5(10) . . ?
C01N C015 C00G 121.6(11) . . ?
C01U O1 C021 120.9(11) . . ?
C00U C017 C00K 118.1(8) . . ?
C01O C018 C01D 121.7(12) . . ?
C01R C019 C00Q 121.7(10) . . ?
C01J C01A C00Q 119.3(11) . . ?
C01Q C01B C00M 119.7(10) . . ?
C01M C01C C01E 121.8(11) . . ?
C00G C01D C018 120.4(11) . . ?
C01C C01E C00Z 119.4(11) . . ?
C01Q C01F C00R 119.8(10) . . ?
C00N C01G C01T 120.9(12) . . ?
C01L C01H C00V 122.9(10) . . ?
C01Y C01I C010 119.5(9) . . ?
C01K C01J C01A 120.6(10) . . ?
C01J C01K C01R 120.1(11) . . ?
C01H C01L C00Y 121.5(10) . . ?
C01C C01M C011 118.9(11) . . ?
C015 C01N C01O 120.7(12) . . ?
C018 C01O C01N 118.1(11) . . ?
C01U C01P C012 119.2(9) . . ?
C01F C01Q C01B 120.9(11) . . ?
C019 C01R C01K 119.1(11) . . ?
C00X C01S C01U 122.1(11) . . ?
C01V C01T C01G 120.5(12) . . ?
O1 C01U C01P 123.0(11) . . ?
O1 C01U C01S 118.7(12) . . ?
C01S C01U C01P 118.3(10) . . ?
C01Z C01V C01T 119.7(12) . . ?
C01Y C01W C00P 120.0(10) . . ?
C00N C01X C01Z 122.9(12) . . ?
C01I C01Y C01W 121.4(10) . . ?
C01V C01Z C01X 120.2(13) . . ?
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 P1 2.384(2) . ?
Ru1 Cl1 2.413(2) . ?
Ru1 P2 2.391(2) . ?
Ru1 N3 2.029(6) . ?
Ru1 N5 2.162(6) . ?
Ru1 C1 1.964(8) . ?
P1 C00G 1.830(9) . ?
P1 C00N 1.848(9) . ?
P1 C00Q 1.854(10) . ?
P2 C00B 1.830(9) . ?
P2 C00D 1.839(9) . ?
P2 C00P 1.850(8) . ?
N3 C00J 1.390(10) . ?
N3 C00K 1.335(10) . ?
N2 C1 1.413(10) . ?
N2 C00F 1.419(11) . ?
N2 C00J 1.386(10) . ?
N1 C1 1.339(10) . ?
N1 C00E 1.378(10) . ?
N5 C00H 1.328(11) . ?
N5 C00W 1.382(11) . ?
N4 C00H 1.418(11) . ?
N4 C00K 1.427(11) . ?
N4 C00T 1.473(11) . ?
C00B C00M 1.382(11) . ?
C00B C00R 1.388(12) . ?
C00D C00Z 1.391(12) . ?
C00D C011 1.368(12) . ?
C00E C00F 1.374(13) . ?
C00E C00Y 1.406(12) . ?
C00F C00V 1.391(13) . ?
C00G C015 1.394(13) . ?
C00G C01D 1.376(13) . ?
C00H C013 1.418(12) . ?
C00I C00J 1.364(12) . ?
C00I C00U 1.371(12) . ?
C00K C017 1.408(11) . ?
C00L C00P 1.376(12) . ?
C00L C010 1.393(11) . ?
C00M C01B 1.371(12) . ?
C00N C01G 1.385(13) . ?
C00N C01X 1.339(14) . ?
C00O C00W 1.347(12) . ?
C00O C014 1.363(14) . ?
C00P C01W 1.393(12) . ?
C00Q C019 1.367(12) . ?
C00Q C01A 1.393(12) . ?
C00R C01F 1.384(14) . ?
O00S C020 1.386(14) . ?
C00T C00X 1.364(13) . ?
C00T C012 1.369(12) . ?
C00U C017 1.370(12) . ?
C00V C01H 1.408(13) . ?
C00X C01S 1.339(14) . ?
C00Y C01L 1.380(13) . ?
C00Z C01E 1.377(13) . ?
C010 C01I 1.369(14) . ?
C011 C01M 1.400(14) . ?
C012 C01P 1.424(14) . ?
C013 C014 1.385(14) . ?
C015 C01N 1.371(14) . ?
O1 C01U 1.358(13) . ?
O1 C021 1.490(17) . ?
C018 C01D 1.402(13) . ?
C018 C01O 1.355(16) . ?
C019 C01R 1.366(13) . ?
C01A C01J 1.375(15) . ?
C01B C01Q 1.371(14) . ?
C01C C01E 1.363(15) . ?
C01C C01M 1.348(15) . ?
C01F C01Q 1.362(15) . ?
C01G C01T 1.388(15) . ?
C01H C01L 1.364(14) . ?
C01I C01Y 1.353(16) . ?
C01J C01K 1.370(17) . ?
C01K C01R 1.382(15) . ?
C01N C01O 1.389(17) . ?
C01P C01U 1.385(15) . ?
C01S C01U 1.379(15) . ?
C01T C01V 1.329(17) . ?
C01V C01Z 1.328(16) . ?
C01W C01Y 1.389(13) . ?
C01X C01Z 1.380(15) . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.9593 -11.8274 -8.1988 -0.8877 -0.0699 0.4551
-6.3233 8.0225 2.5859 -0.0603 -0.0056 -0.9982
3.4565 -1.0085 6.4021 0.6941 0.2873 0.6601
-5.6969 10.5586 8.8989 0.5238 0.2180 -0.8234
-0.9819 6.2652 11.2530 0.9237 0.3831 -0.0097
-7.7736 -2.9671 13.7295 0.0244 0.9352 -0.3533
7.9551 -0.0318 -15.0060 -0.2271 -0.9065 0.4573
2.0017 0.9951 -2.0115 0.1031 -0.1717 0.1310
0.0060 0.0016 0.9951 0.0652 0.0498 0.0330
-1.4873 -4.4833 -8.8783 -0.9203 -0.2733 -0.2798
6.2709 -8.5144 -2.9654 0.0083 0.0034 1.0000
-4.1712 9.8430 11.0909 0.7767 0.3216 -0.5415
6.3029 -9.8615 -5.7895 -0.2334 -0.0959 0.9676
-8.3317 -4.5758 10.0914 -0.3375 0.8149 -0.4713
1.0529 -6.3617 -11.2856 -0.9235 -0.3830 0.0211
