#------------------------------------------------------------------------------
#$Date: 2022-04-07 01:55:48 +0300 (Thu, 07 Apr 2022) $
#$Revision: 274409 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/99/7709939.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_7709939
loop_
_publ_author_name
'Namdeo, Pavan'
'sheokand, Sonu'
'Kote, Basvaraj S.'
'Radhakrishna, Latchupatula'
'Kunchur, Harish S.'
'Saini, Prateek'
'Ramakrishnan, Srinivasan'
'Balakrishna, Maravanji Shivaramaiah'
_publ_section_title
;
 RuII complexes of 1,2,3-triazoles appended tertiary phosphines,
 [P(Ph){(o-C6H4)(1,2,3-N3C(Ph)CH}2] and [P(Ph){o-C6H4(CCH)-
 (1,2,3-N3-Ph)}2]: Highly active catalysts for transfer hydrogenation of
 carbonyl/nitro compounds and for α--alkylation of ketones
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00361A
_journal_year                    2022
_chemical_formula_moiety         'C52 H42 Cl N6 O P2 Ru, 2(C H Cl3), Cl'
_chemical_formula_sum            'C54 H44 Cl8 N6 O P2 Ru'
_chemical_formula_weight         1239.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-06-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-06-25 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                116.271(2)
_cell_angle_beta                 98.231(2)
_cell_angle_gamma                99.230(2)
_cell_formula_units_Z            2
_cell_length_a                   14.2799(3)
_cell_length_b                   14.9883(3)
_cell_length_c                   15.2410(3)
_cell_measurement_reflns_used    30768
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.7670
_cell_measurement_theta_min      2.1620
_cell_volume                     2801.45(12)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00   9.50   0.50   10.00    --  -20.00 -72.00-108.00  239
  2  ω    -98.00  19.00   0.50   10.00    --  -20.00 -72.00 108.00  234
  3  ω    -59.00  15.50   0.50   10.00    --  -20.00  72.00  36.00  149
  4  ω    -37.50  43.50   0.50   10.00    --  -20.00   0.00  36.00  162
  5  ω    -40.00 -10.00   0.50   10.00    --  -20.00 -72.00-180.00   60
  6  ω    -27.00   3.00   0.50   10.00    --  -20.00 -72.00 -36.00   60
  7  ω    -59.00  61.50   0.50   10.00    --  -20.00  72.00-108.00  241
  8  ω   -110.00   5.00   0.50   10.00    --  -20.00   0.00 108.00  230
  9  ω    -69.00  19.00   0.50   10.00    --  -20.00 -72.00  36.00  176
 10  ω    -58.50   2.00   0.50   10.00    --  -20.00  72.00 -36.00  121
 11  ω    -42.00  -7.00   0.50   10.00    --  -20.00  72.00-180.00   70
 12  ω   -110.00  70.00   0.50   10.00    --  -20.00   0.00 -36.00  360
 13  ω    -59.00  70.00   0.50   10.00    --  -20.00  72.00 108.00  258
 14  ω   -107.00 -69.50   0.50   10.00    --  -20.00   0.00-180.00   75
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0182934000
_diffrn_orient_matrix_UB_12      0.0091640000
_diffrn_orient_matrix_UB_13      0.0498238000
_diffrn_orient_matrix_UB_21      -0.0197944000
_diffrn_orient_matrix_UB_22      -0.0525854000
_diffrn_orient_matrix_UB_23      -0.0151622000
_diffrn_orient_matrix_UB_31      0.0443100000
_diffrn_orient_matrix_UB_32      -0.0111805000
_diffrn_orient_matrix_UB_33      -0.0121954000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            65700
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.384
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92515
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       plate
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.053
_refine_diff_density_max         1.077
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         9838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0512
_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)+(0.0558P)²+6.1357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1301
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8263
_reflns_number_total             9838
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00361a2.cif
_cod_data_source_block           compound-3_mo
_cod_original_cell_volume        2801.45(11)
_cod_database_code               7709939
_shelx_shelxl_version_number     2014/7
_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   0.961
_shelx_estimated_absorpt_t_min   0.897
_reflns_odcompleteness_completeness 92.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.17
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O1(H1A,H1B)
2.b Ternary CH refined with riding coordinates:
 C54(H54), C53(H53)
2.c Aromatic/amide H refined with riding coordinates:
 C42(H42), C16(H16), C7(H7), C3(H3), C21(H21), C2(H2), C5(H5), C34(H34),
 C19(H19), C30(H30), C4(H4), C17(H17), C43(H43), C33(H33), C44(H44), C52(H52),
 C40(H40), C39(H39), C18(H18), C51(H51), C48(H48), C36(H36), C28(H28), C24(H24),
  C50(H50), C31(H31), C45(H45), C49(H49), C32(H32), C38(H38), C46(H46),
 C27(H27), C12(H12), C25(H25), C26(H26), C14(H14), C11(H11), C37(H37), C10(H10),
  C13(H13)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.510
_oxdiff_exptl_absorpt_empirical_full_min 0.805
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.14740(2) 0.51430(2) 0.66654(2) 0.02042(10) Uani 1 1 d . . . . .
P1 P 0.16363(7) 0.62260(7) 0.83047(7) 0.0208(2) Uani 1 1 d . . . . .
Cl1 Cl -0.02826(7) 0.45733(7) 0.61906(8) 0.0307(2) Uani 1 1 d . . . . .
P2 P 0.16631(7) 0.36126(7) 0.66712(8) 0.0239(2) Uani 1 1 d . . . . .
Cl5 Cl 0.67371(10) 0.65928(12) 0.97919(12) 0.0601(4) Uani 1 1 d . . . . .
Cl4 Cl 0.50974(10) 0.75082(13) 1.00751(12) 0.0659(4) Uani 1 1 d . . . . .
Cl3 Cl 0.69920(12) 0.87020(13) 1.13289(14) 0.0746(5) Uani 1 1 d . . . . .
Cl6 Cl 0.70651(16) 1.07395(13) 0.75478(14) 0.0877(6) Uani 1 1 d . . . . .
Cl8 Cl 0.55738(19) 0.9095(2) 0.5906(2) 0.1305(9) Uani 1 1 d . . . . .
Cl7 Cl 0.5113(3) 1.0435(3) 0.7722(3) 0.1862(18) Uani 1 1 d . . . . .
N3 N 0.1788(2) 0.6881(2) 0.6100(2) 0.0251(7) Uani 1 1 d . . . . .
N1 N 0.0732(2) 0.7106(2) 0.7010(2) 0.0243(7) Uani 1 1 d . . . . .
N2 N 0.1303(2) 0.6485(2) 0.6567(2) 0.0223(7) Uani 1 1 d . . . . .
N6 N 0.3431(2) 0.4964(2) 0.6306(2) 0.0252(7) Uani 1 1 d . . . . .
N4 N 0.3594(2) 0.6499(2) 0.7522(2) 0.0242(7) Uani 1 1 d . . . . .
N5 N 0.2944(2) 0.5599(2) 0.6846(2) 0.0218(7) Uani 1 1 d . . . . .
C41 C 0.0922(3) 0.3031(3) 0.7271(3) 0.0289(9) Uani 1 1 d . . . . .
C42 C 0.1325(3) 0.2575(3) 0.7798(3) 0.0328(10) Uani 1 1 d . . . . .
H42 H 0.2000 0.2588 0.7878 0.039 Uiso 1 1 calc R . . . .
C16 C 0.2459(3) 0.8347(3) 0.9342(3) 0.0295(9) Uani 1 1 d . . . . .
H16 H 0.1935 0.8362 0.9664 0.035 Uiso 1 1 calc R . . . .
C8 C 0.1533(3) 0.7759(3) 0.6244(3) 0.0270(9) Uani 1 1 d . . . . .
C7 C 0.0863(3) 0.7902(3) 0.6818(3) 0.0295(9) Uani 1 1 d . . . . .
H7 H 0.0554 0.8453 0.7037 0.035 Uiso 1 1 calc R . . . .
C29 C 0.1868(3) 0.6053(3) 0.9419(3) 0.0270(9) Uani 1 1 d . . . . .
C3 C -0.0879(3) 0.7032(4) 0.9073(3) 0.0360(10) Uani 1 1 d . . . . .
H3 H -0.1234 0.7048 0.9559 0.043 Uiso 1 1 calc R . . . .
C21 C 0.4506(3) 0.6418(3) 0.7407(3) 0.0282(9) Uani 1 1 d . . . . .
H21 H 0.5102 0.6931 0.7779 0.034 Uiso 1 1 calc R . . . .
C6 C 0.0170(3) 0.7003(3) 0.7687(3) 0.0261(9) Uani 1 1 d . . . . .
C2 C -0.0010(3) 0.6748(3) 0.9087(3) 0.0300(9) Uani 1 1 d . . . . .
H2 H 0.0225 0.6571 0.9589 0.036 Uiso 1 1 calc R . . . .
C20 C 0.3352(3) 0.7410(3) 0.8195(3) 0.0223(8) Uani 1 1 d . . . . .
C15 C 0.2569(3) 0.7395(3) 0.8647(3) 0.0217(8) Uani 1 1 d . . . . .
C1 C 0.0534(3) 0.6711(3) 0.8391(3) 0.0244(8) Uani 1 1 d . . . . .
C5 C -0.0709(3) 0.7287(3) 0.7653(3) 0.0319(10) Uani 1 1 d . . . . .
H5 H -0.0946 0.7472 0.7158 0.038 Uiso 1 1 calc R . . . .
C22 C 0.4394(3) 0.5449(3) 0.6647(3) 0.0281(9) Uani 1 1 d . . . . .
C34 C 0.2618(3) 0.6706(4) 1.0272(3) 0.0322(10) Uani 1 1 d . . . . .
H34 H 0.3036 0.7279 1.0291 0.039 Uiso 1 1 calc R . . . .
C19 C 0.3967(3) 0.8332(3) 0.8400(3) 0.0300(9) Uani 1 1 d . . . . .
H19 H 0.4480 0.8331 0.8066 0.036 Uiso 1 1 calc R . . . .
C30 C 0.1263(3) 0.5215(3) 0.9408(4) 0.0350(10) Uani 1 1 d . . . . .
H30 H 0.0742 0.4762 0.8836 0.042 Uiso 1 1 calc R . . . .
C4 C -0.1235(3) 0.7296(4) 0.8351(4) 0.0380(11) Uani 1 1 d . . . . .
H4 H -0.1840 0.7483 0.8334 0.046 Uiso 1 1 calc R . . . .
C17 C 0.3083(3) 0.9255(3) 0.9572(3) 0.0347(10) Uani 1 1 d . . . . .
H17 H 0.3000 0.9887 1.0061 0.042 Uiso 1 1 calc R . . . .
C47 C 0.1446(3) 0.2507(3) 0.5405(3) 0.0305(9) Uani 1 1 d . . . . .
C35 C 0.2903(3) 0.3679(3) 0.7264(3) 0.0263(9) Uani 1 1 d . . . . .
C23 C 0.5156(3) 0.4958(3) 0.6227(3) 0.0342(10) Uani 1 1 d . . . . .
C43 C 0.0758(4) 0.2102(4) 0.8209(3) 0.0403(11) Uani 1 1 d . . . . .
H43 H 0.1048 0.1791 0.8565 0.048 Uiso 1 1 calc R . . . .
C33 C 0.2763(4) 0.6531(4) 1.1092(3) 0.0419(12) Uani 1 1 d . . . . .
H33 H 0.3271 0.6989 1.1675 0.050 Uiso 1 1 calc R . . . .
C44 C -0.0221(4) 0.2073(4) 0.8111(4) 0.0408(11) Uani 1 1 d . . . . .
H44 H -0.0607 0.1755 0.8403 0.049 Uiso 1 1 calc R . . . .
C52 C 0.2053(3) 0.2547(3) 0.4775(3) 0.0364(10) Uani 1 1 d . . . . .
H52 H 0.2548 0.3158 0.4992 0.044 Uiso 1 1 calc R . . . .
C40 C 0.3381(3) 0.4535(3) 0.8194(3) 0.0310(9) Uani 1 1 d . . . . .
H40 H 0.3062 0.5065 0.8494 0.037 Uiso 1 1 calc R . . . .
C39 C 0.4306(3) 0.4622(4) 0.8681(4) 0.0387(11) Uani 1 1 d . . . . .
H39 H 0.4618 0.5208 0.9315 0.046 Uiso 1 1 calc R . . . .
C9 C 0.1946(3) 0.8430(3) 0.5849(3) 0.0330(10) Uani 1 1 d . . . . .
C18 C 0.3830(3) 0.9252(3) 0.9093(3) 0.0357(10) Uani 1 1 d . . . . .
H18 H 0.4252 0.9884 0.9239 0.043 Uiso 1 1 calc R . . . .
C51 C 0.1948(4) 0.1713(4) 0.3838(3) 0.0439(12) Uani 1 1 d . . . . .
H51 H 0.2369 0.1751 0.3419 0.053 Uiso 1 1 calc R . . . .
C48 C 0.0710(4) 0.1605(4) 0.5061(4) 0.0440(12) Uani 1 1 d . . . . .
H48 H 0.0280 0.1560 0.5470 0.053 Uiso 1 1 calc R . . . .
C36 C 0.3397(3) 0.2918(3) 0.6839(4) 0.0384(11) Uani 1 1 d . . . . .
H36 H 0.3093 0.2331 0.6204 0.046 Uiso 1 1 calc R . . . .
C28 C 0.4917(4) 0.4016(4) 0.5382(4) 0.0450(12) Uani 1 1 d . . . . .
H28 H 0.4250 0.3655 0.5069 0.054 Uiso 1 1 calc R . . . .
C24 C 0.6140(3) 0.5467(4) 0.6684(4) 0.0472(12) Uani 1 1 d . . . . .
H24 H 0.6313 0.6111 0.7281 0.057 Uiso 1 1 calc R . . . .
C50 C 0.1231(4) 0.0832(4) 0.3521(4) 0.0514(14) Uani 1 1 d . . . . .
H50 H 0.1160 0.0255 0.2883 0.062 Uiso 1 1 calc R . . . .
C31 C 0.1426(4) 0.5049(4) 1.0235(4) 0.0484(13) Uani 1 1 d . . . . .
H31 H 0.1014 0.4479 1.0226 0.058 Uiso 1 1 calc R . . . .
C45 C -0.0626(4) 0.2513(4) 0.7586(4) 0.0519(14) Uani 1 1 d . . . . .
H45 H -0.1301 0.2495 0.7511 0.062 Uiso 1 1 calc R . . . .
C49 C 0.0615(4) 0.0778(4) 0.4119(4) 0.0555(15) Uani 1 1 d . . . . .
H49 H 0.0116 0.0167 0.3885 0.067 Uiso 1 1 calc R . . . .
C32 C 0.2172(4) 0.5695(5) 1.1065(4) 0.0544(15) Uani 1 1 d . . . . .
H32 H 0.2281 0.5566 1.1623 0.065 Uiso 1 1 calc R . . . .
C38 C 0.4782(3) 0.3863(4) 0.8255(4) 0.0493(13) Uani 1 1 d . . . . .
H38 H 0.5422 0.3927 0.8592 0.059 Uiso 1 1 calc R . . . .
C46 C -0.0071(3) 0.2985(4) 0.7159(4) 0.0492(13) Uani 1 1 d . . . . .
H46 H -0.0371 0.3277 0.6789 0.059 Uiso 1 1 calc R . . . .
C27 C 0.5657(5) 0.3588(4) 0.4984(4) 0.0566(15) Uani 1 1 d . . . . .
H27 H 0.5493 0.2930 0.4405 0.068 Uiso 1 1 calc R . . . .
C12 C 0.2654(5) 0.9738(5) 0.5124(5) 0.0657(17) Uani 1 1 d . . . . .
H12 H 0.2932 1.0193 0.4898 0.079 Uiso 1 1 calc R . . . .
C25 C 0.6859(4) 0.5044(5) 0.6280(5) 0.0596(15) Uani 1 1 d . . . . .
H25 H 0.7527 0.5400 0.6593 0.071 Uiso 1 1 calc R . . . .
C54 C 0.6350(4) 0.7726(5) 1.0112(4) 0.0541(14) Uani 1 1 d . . . . .
H54 H 0.6470 0.7970 0.9614 0.065 Uiso 1 1 calc R . . . .
C26 C 0.6617(4) 0.4113(5) 0.5428(5) 0.0590(16) Uani 1 1 d . . . . .
H26 H 0.7116 0.3829 0.5142 0.071 Uiso 1 1 calc R . . . .
C14 C 0.1888(5) 0.9431(4) 0.6284(4) 0.0611(16) Uani 1 1 d . . . . .
H14 H 0.1610 0.9683 0.6850 0.073 Uiso 1 1 calc R . . . .
C11 C 0.2683(5) 0.8725(5) 0.4655(5) 0.0717(19) Uani 1 1 d . . . . .
H11 H 0.2951 0.8472 0.4083 0.086 Uiso 1 1 calc R . . . .
C37 C 0.4331(4) 0.3017(4) 0.7344(4) 0.0507(13) Uani 1 1 d . . . . .
H37 H 0.4659 0.2493 0.7054 0.061 Uiso 1 1 calc R . . . .
C10 C 0.2320(4) 0.8068(4) 0.5015(4) 0.0565(15) Uani 1 1 d . . . . .
H10 H 0.2331 0.7365 0.4680 0.068 Uiso 1 1 calc R . . . .
C13 C 0.2228(6) 1.0087(5) 0.5913(5) 0.078(2) Uani 1 1 d . . . . .
H13 H 0.2162 1.0773 0.6210 0.094 Uiso 1 1 calc R . . . .
C53 C 0.5968(5) 0.9835(5) 0.7233(5) 0.0757(19) Uani 1 1 d . . . . .
H53 H 0.6084 0.9369 0.7523 0.091 Uiso 1 1 calc R . . . .
O1 O 0.1331(2) 0.4455(2) 0.5040(2) 0.0364(7) Uani 1 1 d . . . . .
H1A H 0.1019 0.3799 0.4736 0.055 Uiso 1 1 d GR . . . .
H1B H 0.1906 0.4438 0.4896 0.055 Uiso 1 1 d GR . . . .
Cl2 Cl 0.66280(8) 0.83388(8) 0.82221(9) 0.0374(3) 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'
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
P1 Ru1 Cl1 97.49(4) . . ?
P1 Ru1 P2 102.99(4) . . ?
P2 Ru1 Cl1 93.15(4) . . ?
N2 Ru1 P1 80.41(9) . . ?
N2 Ru1 Cl1 86.79(9) . . ?
N2 Ru1 P2 176.57(9) . . ?
N2 Ru1 O1 84.83(11) . . ?
N5 Ru1 P1 90.04(9) . . ?
N5 Ru1 Cl1 171.01(9) . . ?
N5 Ru1 P2 89.92(9) . . ?
N5 Ru1 N2 89.64(12) . . ?
N5 Ru1 O1 87.66(12) . . ?
O1 Ru1 P1 165.07(8) . . ?
O1 Ru1 Cl1 83.81(9) . . ?
O1 Ru1 P2 91.75(8) . . ?
C29 P1 Ru1 131.51(14) . . ?
C29 P1 C15 103.37(18) . . ?
C29 P1 C1 102.86(18) . . ?
C15 P1 Ru1 107.49(12) . . ?
C15 P1 C1 101.05(17) . . ?
C1 P1 Ru1 106.73(13) . . ?
C41 P2 Ru1 121.45(13) . . ?
C41 P2 C47 100.90(19) . . ?
C47 P2 Ru1 114.18(13) . . ?
C35 P2 Ru1 114.36(13) . . ?
C35 P2 C41 101.19(18) . . ?
C35 P2 C47 102.05(18) . . ?
N2 N3 C8 108.4(3) . . ?
N2 N1 C6 125.4(3) . . ?
C7 N1 N2 109.3(3) . . ?
C7 N1 C6 124.9(3) . . ?
N3 N2 Ru1 124.8(2) . . ?
N3 N2 N1 108.1(3) . . ?
N1 N2 Ru1 127.0(2) . . ?
N5 N6 C22 108.2(3) . . ?
N5 N4 C21 108.8(3) . . ?
N5 N4 C20 125.6(3) . . ?
C21 N4 C20 125.5(3) . . ?
N6 N5 Ru1 121.5(2) . . ?
N6 N5 N4 108.3(3) . . ?
N4 N5 Ru1 130.0(2) . . ?
C42 C41 P2 121.1(3) . . ?
C42 C41 C46 117.9(4) . . ?
C46 C41 P2 120.9(3) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.9(4) . . ?
C43 C42 H42 119.6 . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C17 C16 C15 122.1(4) . . ?
N3 C8 C7 108.3(3) . . ?
N3 C8 C9 123.9(4) . . ?
C7 C8 C9 127.7(4) . . ?
N1 C7 C8 105.9(3) . . ?
N1 C7 H7 127.1 . . ?
C8 C7 H7 127.1 . . ?
C34 C29 P1 123.3(3) . . ?
C34 C29 C30 118.7(4) . . ?
C30 C29 P1 118.0(3) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
N4 C21 H21 127.0 . . ?
N4 C21 C22 105.9(3) . . ?
C22 C21 H21 127.0 . . ?
C1 C6 N1 121.0(3) . . ?
C5 C6 N1 116.6(3) . . ?
C5 C6 C1 122.2(4) . . ?
C3 C2 H2 118.9 . . ?
C3 C2 C1 122.1(4) . . ?
C1 C2 H2 118.9 . . ?
C15 C20 N4 123.3(3) . . ?
C19 C20 N4 115.6(3) . . ?
C19 C20 C15 121.1(4) . . ?
C16 C15 P1 118.9(3) . . ?
C20 C15 P1 123.9(3) . . ?
C20 C15 C16 117.0(3) . . ?
C6 C1 P1 119.4(3) . . ?
C2 C1 P1 123.8(3) . . ?
C2 C1 C6 116.7(4) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 C6 119.1(4) . . ?
C4 C5 H5 120.5 . . ?
N6 C22 C21 108.7(3) . . ?
N6 C22 C23 123.0(4) . . ?
C21 C22 C23 128.3(4) . . ?
C29 C34 H34 119.6 . . ?
C33 C34 C29 120.7(4) . . ?
C33 C34 H34 119.6 . . ?
C20 C19 H19 120.1 . . ?
C18 C19 C20 119.7(4) . . ?
C18 C19 H19 120.1 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.7(5) . . ?
C31 C30 H30 120.2 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(4) . . ?
C18 C17 H17 120.1 . . ?
C52 C47 P2 119.4(3) . . ?
C52 C47 C48 118.4(4) . . ?
C48 C47 P2 122.2(4) . . ?
C40 C35 P2 118.4(3) . . ?
C40 C35 C36 118.0(4) . . ?
C36 C35 P2 123.6(3) . . ?
C28 C23 C22 121.2(4) . . ?
C28 C23 C24 119.1(4) . . ?
C24 C23 C22 119.7(4) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121.0(4) . . ?
C44 C43 H43 119.5 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.0(5) . . ?
C32 C33 H33 120.0 . . ?
C43 C44 H44 120.7 . . ?
C45 C44 C43 118.6(4) . . ?
C45 C44 H44 120.7 . . ?
C47 C52 H52 119.4 . . ?
C51 C52 C47 121.3(4) . . ?
C51 C52 H52 119.4 . . ?
C35 C40 H40 119.4 . . ?
C39 C40 C35 121.1(4) . . ?
C39 C40 H40 119.4 . . ?
C40 C39 H39 119.9 . . ?
C40 C39 C38 120.2(4) . . ?
C38 C39 H39 119.9 . . ?
C14 C9 C8 118.9(4) . . ?
C10 C9 C8 122.2(4) . . ?
C10 C9 C14 118.7(4) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.2(4) . . ?
C17 C18 H18 119.9 . . ?
C52 C51 H51 120.3 . . ?
C50 C51 C52 119.4(5) . . ?
C50 C51 H51 120.3 . . ?
C47 C48 H48 120.3 . . ?
C49 C48 C47 119.5(5) . . ?
C49 C48 H48 120.3 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(4) . . ?
C37 C36 H36 119.9 . . ?
C23 C28 H28 120.1 . . ?
C23 C28 C27 119.7(5) . . ?
C27 C28 H28 120.1 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(5) . . ?
C25 C24 H24 119.7 . . ?
C51 C50 H50 119.8 . . ?
C49 C50 C51 120.5(5) . . ?
C49 C50 H50 119.8 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 120.9(5) . . ?
C32 C31 H31 119.5 . . ?
C44 C45 H45 119.3 . . ?
C44 C45 C46 121.4(5) . . ?
C46 C45 H45 119.3 . . ?
C48 C49 H49 119.5 . . ?
C50 C49 C48 120.9(5) . . ?
C50 C49 H49 119.5 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.0(5) . . ?
C31 C32 H32 120.0 . . ?
C39 C38 H38 120.1 . . ?
C37 C38 C39 119.9(4) . . ?
C37 C38 H38 120.1 . . ?
C41 C46 H46 119.9 . . ?
C45 C46 C41 120.2(4) . . ?
C45 C46 H46 119.9 . . ?
C28 C27 H27 119.9 . . ?
C26 C27 C28 120.2(5) . . ?
C26 C27 H27 119.9 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C13 C12 C11 119.7(5) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.1(6) . . ?
C26 C25 H25 119.9 . . ?
Cl5 C54 Cl4 110.9(3) . . ?
Cl5 C54 Cl3 111.5(3) . . ?
Cl5 C54 H54 108.7 . . ?
Cl4 C54 Cl3 108.2(3) . . ?
Cl4 C54 H54 108.7 . . ?
Cl3 C54 H54 108.7 . . ?
C27 C26 H26 119.9 . . ?
C25 C26 C27 120.2(5) . . ?
C25 C26 H26 119.9 . . ?
C9 C14 H14 119.3 . . ?
C9 C14 C13 121.3(5) . . ?
C13 C14 H14 119.3 . . ?
C12 C11 H11 119.9 . . ?
C12 C11 C10 120.3(5) . . ?
C10 C11 H11 119.9 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.6(4) . . ?
C38 C37 H37 119.7 . . ?
C9 C10 C11 120.3(5) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C13 C14 119.5(6) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
Cl6 C53 Cl8 109.2(4) . . ?
Cl6 C53 H53 108.8 . . ?
Cl8 C53 H53 108.8 . . ?
Cl7 C53 Cl6 110.1(4) . . ?
Cl7 C53 Cl8 111.0(4) . . ?
Cl7 C53 H53 108.8 . . ?
Ru1 O1 H1A 110.9 . . ?
Ru1 O1 H1B 111.1 . . ?
H1A O1 H1B 102.8 . . ?
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
Ru1 P1 2.2481(10) . ?
Ru1 Cl1 2.4064(10) . ?
Ru1 P2 2.3559(10) . ?
Ru1 N2 2.131(3) . ?
Ru1 N5 2.039(3) . ?
Ru1 O1 2.184(3) . ?
P1 C29 1.821(4) . ?
P1 C15 1.832(4) . ?
P1 C1 1.834(4) . ?
P2 C41 1.844(4) . ?
P2 C47 1.844(4) . ?
P2 C35 1.834(4) . ?
Cl5 C54 1.753(6) . ?
Cl4 C54 1.754(5) . ?
Cl3 C54 1.761(6) . ?
Cl6 C53 1.746(7) . ?
Cl8 C53 1.768(8) . ?
Cl7 C53 1.697(7) . ?
N3 N2 1.312(4) . ?
N3 C8 1.354(5) . ?
N1 N2 1.353(4) . ?
N1 C7 1.341(5) . ?
N1 C6 1.438(5) . ?
N6 N5 1.322(4) . ?
N6 C22 1.353(5) . ?
N4 N5 1.355(4) . ?
N4 C21 1.356(5) . ?
N4 C20 1.432(5) . ?
C41 C42 1.388(6) . ?
C41 C46 1.391(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.380(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.402(5) . ?
C16 C17 1.367(6) . ?
C8 C7 1.366(6) . ?
C8 C9 1.471(6) . ?
C7 H7 0.9500 . ?
C29 C34 1.391(6) . ?
C29 C30 1.397(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.375(6) . ?
C3 C4 1.383(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.364(6) . ?
C6 C1 1.394(5) . ?
C6 C5 1.390(5) . ?
C2 H2 0.9500 . ?
C2 C1 1.390(6) . ?
C20 C15 1.397(5) . ?
C20 C19 1.388(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.383(6) . ?
C22 C23 1.475(6) . ?
C34 H34 0.9500 . ?
C34 C33 1.381(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.383(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(6) . ?
C4 H4 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.376(6) . ?
C47 C52 1.397(6) . ?
C47 C48 1.402(6) . ?
C35 C40 1.397(6) . ?
C35 C36 1.398(6) . ?
C23 C28 1.371(7) . ?
C23 C24 1.395(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.377(7) . ?
C33 H33 0.9500 . ?
C33 C32 1.375(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.365(7) . ?
C52 H52 0.9500 . ?
C52 C51 1.386(6) . ?
C40 H40 0.9500 . ?
C40 C39 1.375(6) . ?
C39 H39 0.9500 . ?
C39 C38 1.378(7) . ?
C9 C14 1.369(7) . ?
C9 C10 1.368(7) . ?
C18 H18 0.9500 . ?
C51 H51 0.9500 . ?
C51 C50 1.374(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.391(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.391(6) . ?
C28 H28 0.9500 . ?
C28 C27 1.397(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.370(7) . ?
C50 H50 0.9500 . ?
C50 C49 1.372(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.368(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.388(7) . ?
C49 H49 0.9500 . ?
C32 H32 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.369(7) . ?
C46 H46 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.369(8) . ?
C12 H12 0.9500 . ?
C12 C11 1.373(8) . ?
C12 C13 1.359(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.367(8) . ?
C54 H54 1.0000 . ?
C26 H26 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.392(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.391(7) . ?
C37 H37 0.9500 . ?
C10 H10 0.9500 . ?
C13 H13 0.9500 . ?
C53 H53 1.0000 . ?
O1 H1A 0.8809 . ?
O1 H1B 0.8814 . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 149.8 69.6 ?
2 0.399 0.756 0.349 26.7 6.2 ?
3 0.601 0.244 0.651 26.7 6.2 ?
