#------------------------------------------------------------------------------
#$Date: 2021-05-05 12:05:05 +0300 (Wed, 05 May 2021) $
#$Revision: 264960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/79/7157983.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_7157983
loop_
_publ_author_name
'Huang, Ming'
'Li, Yinwu'
'Lan, Xiao-Bing'
'Liu, Jiahao'
'Zhao, Cunyuan'
'Liu, Yan'
'Ke, Zhuofeng'
_publ_section_title
;
 Ruthenium(II) complexes with N-heterocyclic carbene-phosphine ligands for
 the N-alkylation of amines with alcohols.
;
_journal_issue                   15
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3451
_journal_page_last               3461
_journal_paper_doi               10.1039/d1ob00362c
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C41 H43 Cl N2 P Ru, Cl'
_chemical_formula_sum            'C41 H43 Cl2 N2 P Ru'
_chemical_formula_weight         766.71
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-07-12
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2018-03-19 deposited with the CCDC.	2021-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                85.671(3)
_cell_angle_beta                 78.534(3)
_cell_angle_gamma                67.010(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0105(3)
_cell_length_b                   11.3092(4)
_cell_length_c                   19.0850(7)
_cell_measurement_reflns_used    11478
_cell_measurement_temperature    282.72(10)
_cell_measurement_theta_max      66.8900
_cell_measurement_theta_min      4.2050
_cell_volume                     1949.31(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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_environment      air
_diffrn_ambient_temperature      282.72(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5058
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   16.00  115.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       40.7938   38.0000  -90.0000 99

#__ type_ start__ end____ width___ exp.time_
  2 omega   64.00   99.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000  -90.0000 35

#__ type_ start__ end____ width___ exp.time_
  3 omega   78.00  126.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000 -120.0000 48

#__ type_ start__ end____ width___ exp.time_
  4 omega  123.00  151.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000 -120.0000 28

#__ type_ start__ end____ width___ exp.time_
  5 omega  123.00  150.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega  122.00  154.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  -60.0000 32

#__ type_ start__ end____ width___ exp.time_
  7 omega  120.00  171.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000 -180.0000 51

#__ type_ start__ end____ width___ exp.time_
  8 omega  112.00  138.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  126.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega  114.00  167.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  126.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
 10 omega  120.00  146.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  126.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega  117.00  153.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  120.0000 36

#__ type_ start__ end____ width___ exp.time_
 12 omega   73.00  111.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  126.0000   60.0000 38

#__ type_ start__ end____ width___ exp.time_
 13 omega   62.00   97.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  -30.0000 35

#__ type_ start__ end____ width___ exp.time_
 14 omega   72.00  106.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  126.0000  -60.0000 34

#__ type_ start__ end____ width___ exp.time_
 15 omega   65.00  106.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000 -180.0000 41

#__ type_ start__ end____ width___ exp.time_
 16 omega   27.00   53.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -90.0000 -111.2419 26

#__ type_ start__ end____ width___ exp.time_
 17 omega   45.00   70.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -88.0000 -150.9619 25

#__ type_ start__ end____ width___ exp.time_
 18 omega   64.00  123.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000 -150.8211 59

#__ type_ start__ end____ width___ exp.time_
 19 omega   98.00  130.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -90.0000 -111.2419 32

#__ type_ start__ end____ width___ exp.time_
 20 omega   81.00  108.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000    2.0079 27

#__ type_ start__ end____ width___ exp.time_
 21 omega   63.00   89.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000  -20.9206 26

#__ type_ start__ end____ width___ exp.time_
 22 omega   35.00   74.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000    0.0000 39

#__ type_ start__ end____ width___ exp.time_
 23 omega   57.00  110.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000   86.6200 53

#__ type_ start__ end____ width___ exp.time_
 24 omega   80.00  106.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -90.0000  162.6949 26

#__ type_ start__ end____ width___ exp.time_
 25 omega   42.00   68.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 26 omega   37.00   62.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -90.0000  162.6949 25

#__ type_ start__ end____ width___ exp.time_
 27 omega   20.00  108.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000   55.4295 88

#__ type_ start__ end____ width___ exp.time_
 28 omega   33.00   99.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000  150.0000 66

#__ type_ start__ end____ width___ exp.time_
 29 omega   68.00   93.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 30 omega   20.00  115.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       40.7938   57.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
 31 omega   21.00   63.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000    2.0079 42

#__ type_ start__ end____ width___ exp.time_
 32 omega   31.00   88.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -126.0000   60.0000 57

#__ type_ start__ end____ width___ exp.time_
 33 omega    9.00   45.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000  -20.9206 36

#__ type_ start__ end____ width___ exp.time_
 34 omega   23.00   50.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 35 omega   12.00   78.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000 -120.0000 66

#__ type_ start__ end____ width___ exp.time_
 36 omega   34.00   78.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -126.0000 -120.0000 44

#__ type_ start__ end____ width___ exp.time_
 37 omega   19.00   89.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -126.0000 -150.0000 70

#__ type_ start__ end____ width___ exp.time_
 38 omega   11.00   36.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000 -150.8211 25

#__ type_ start__ end____ width___ exp.time_
 39 omega  -15.00   80.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       40.7938  -99.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
 40 omega   10.00   76.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000  120.0000 66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0495842000
_diffrn_orient_matrix_UB_12      -0.0603701000
_diffrn_orient_matrix_UB_13      -0.0752199000
_diffrn_orient_matrix_UB_21      -0.1489079000
_diffrn_orient_matrix_UB_22      0.0894392000
_diffrn_orient_matrix_UB_23      -0.0196655000
_diffrn_orient_matrix_UB_31      0.0655646000
_diffrn_orient_matrix_UB_32      0.1012560000
_diffrn_orient_matrix_UB_33      -0.0271883000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22685
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.090
_diffrn_reflns_theta_max         67.090
_diffrn_reflns_theta_min         4.247
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.122
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.541
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         6911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0301
_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)+(0.0400P)²+1.4621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0759
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6356
_reflns_number_total             6911
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob00362c2.cif
_cod_data_source_block           exp_9819
_cod_depositor_comments
'Adding full bibliography for 7157983--7157985.cif.'
_cod_database_code               7157983
_shelx_shelxl_version_number     2016/6
_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   0.628
_shelx_estimated_absorpt_t_min   0.476
_reflns_odcompleteness_completeness 99.28
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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:
 C38(H38)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C25(H25), C9(H9), C8(H8), C1(H1), C17(H17), C19(H19),
 C11(H11), C33(H33), C20(H20), C21(H21), C28(H28), C2(H2), C18(H18), C12(H12),
 C26(H26), C31(H31), C15(H15), C27(H27), C13(H13), C14(H14)
2.d Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C35(H35A,H35B,H35C), C41(H41A,H41B,H41C), C40(H40A,H40B,
 H40C), C39(H39A,H39B,H39C), C36(H36A,H36B,H36C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.57863(2) 0.88418(2) 0.21299(2) 0.01571(7) Uani 1 1 d . . . . .
Cl1 Cl 0.51830(6) 0.84715(5) 0.33843(3) 0.02148(12) Uani 1 1 d . . . . .
P1 P 0.71542(6) 0.66254(5) 0.20605(3) 0.01736(13) Uani 1 1 d . . . . .
Cl2 Cl 1.25540(8) 0.84092(8) 0.00825(4) 0.04133(17) Uani 1 1 d . . . . .
N1 N 0.8138(2) 0.94271(19) 0.27818(11) 0.0192(4) Uani 1 1 d . . . . .
N2 N 0.9021(2) 0.85005(18) 0.17590(10) 0.0186(4) Uani 1 1 d . . . . .
C3 C 0.7745(3) 0.8972(2) 0.22433(12) 0.0172(5) Uani 1 1 d . . . . .
C29 C 0.7160(3) 1.0388(2) 0.33141(13) 0.0191(5) Uani 1 1 d . . . . .
C4 C 0.3458(2) 1.0454(2) 0.22790(13) 0.0202(5) Uani 1 1 d . . . . .
C5 C 0.4475(3) 1.0936(2) 0.18964(13) 0.0198(5) Uani 1 1 d . . . . .
H5 H 0.451546 1.167994 0.205141 0.024 Uiso 1 1 calc R . . . .
C7 C 0.5361(3) 0.9203(2) 0.09922(12) 0.0208(5) Uani 1 1 d . . . . .
C6 C 0.5463(3) 1.0287(2) 0.12623(13) 0.0205(5) Uani 1 1 d . . . . .
H6 H 0.617826 1.058507 0.102759 0.025 Uiso 1 1 calc R . . . .
C24 C 0.8859(3) 0.5886(2) 0.14001(13) 0.0210(5) Uani 1 1 d . . . . .
C25 C 0.9442(3) 0.4545(2) 0.13538(13) 0.0233(5) Uani 1 1 d . . . . .
H25 H 0.891849 0.408844 0.161957 0.028 Uiso 1 1 calc R . . . .
C9 C 0.3432(3) 0.9305(2) 0.20279(13) 0.0215(5) Uani 1 1 d . . . . .
H9 H 0.279865 0.894485 0.229181 0.026 Uiso 1 1 calc R . . . .
C8 C 0.4334(3) 0.8718(2) 0.13981(13) 0.0224(5) Uani 1 1 d . . . . .
H8 H 0.426472 0.799114 0.123764 0.027 Uiso 1 1 calc R . . . .
C1 C 0.9631(3) 0.9209(2) 0.26260(14) 0.0239(5) Uani 1 1 d . . . . .
H1 H 1.015132 0.942787 0.291227 0.029 Uiso 1 1 calc R . . . .
C34 C 0.6642(3) 1.1664(2) 0.30782(14) 0.0227(5) Uani 1 1 d . . . . .
C17 C 0.7326(3) 0.5105(2) 0.33214(14) 0.0257(5) Uani 1 1 d . . . . .
H17 H 0.650786 0.497875 0.323603 0.031 Uiso 1 1 calc R . . . .
C16 C 0.7905(3) 0.5856(2) 0.28578(13) 0.0203(5) Uani 1 1 d . . . . .
C23 C 0.9673(3) 0.6568(2) 0.10149(12) 0.0195(5) Uani 1 1 d . . . . .
C38 C 0.2345(3) 1.1099(2) 0.29317(14) 0.0245(5) Uani 1 1 d . . . . .
H38 H 0.214141 1.042731 0.323503 0.029 Uiso 1 1 calc R . . . .
C19 C 0.9155(3) 0.4710(2) 0.40455(14) 0.0288(6) Uani 1 1 d . . . . .
H19 H 0.956553 0.433324 0.444304 0.035 Uiso 1 1 calc R . . . .
C30 C 0.6911(3) 1.0060(2) 0.40300(13) 0.0218(5) Uani 1 1 d . . . . .
C11 C 0.6130(3) 0.5169(3) 0.13025(14) 0.0281(6) Uani 1 1 d . . . . .
H11 H 0.697276 0.502400 0.095457 0.034 Uiso 1 1 calc R . . . .
C33 C 0.5742(3) 1.2602(2) 0.35830(15) 0.0266(5) Uani 1 1 d . . . . .
H33 H 0.535136 1.345215 0.343622 0.032 Uiso 1 1 calc R . . . .
C20 C 0.9751(3) 0.5448(3) 0.35858(16) 0.0318(6) Uani 1 1 d . . . . .
H20 H 1.057424 0.556398 0.367258 0.038 Uiso 1 1 calc R . . . .
C21 C 0.9141(3) 0.6020(2) 0.29955(15) 0.0271(6) Uani 1 1 d . . . . .
H21 H 0.955514 0.651617 0.268917 0.032 Uiso 1 1 calc R . . . .
C37 C 0.7089(3) 1.2038(3) 0.23192(14) 0.0278(6) Uani 1 1 d . . . . .
H37A H 0.808823 1.198411 0.224532 0.042 Uiso 1 1 calc GR . . . .
H37B H 0.644597 1.290151 0.223437 0.042 Uiso 1 1 calc GR . . . .
H37C H 0.701827 1.146491 0.199490 0.042 Uiso 1 1 calc GR . . . .
C22 C 0.9179(3) 0.8007(2) 0.10448(12) 0.0201(5) Uani 1 1 d . . . . .
H22A H 0.988852 0.826218 0.071397 0.024 Uiso 1 1 calc R . . . .
H22B H 0.823768 0.840046 0.088710 0.024 Uiso 1 1 calc R . . . .
C35 C 0.7621(3) 0.8708(2) 0.42879(14) 0.0266(5) Uani 1 1 d . . . . .
H35A H 0.734149 0.814412 0.405168 0.040 Uiso 1 1 calc GR . . . .
H35B H 0.730056 0.867327 0.479490 0.040 Uiso 1 1 calc GR . . . .
H35C H 0.867527 0.844413 0.418166 0.040 Uiso 1 1 calc GR . . . .
C28 C 1.1032(3) 0.5890(2) 0.05884(13) 0.0242(5) Uani 1 1 d . . . . .
H28 H 1.158058 0.633480 0.033264 0.029 Uiso 1 1 calc R . . . .
C2 C 1.0183(3) 0.8627(2) 0.19877(14) 0.0235(5) Uani 1 1 d . . . . .
H2 H 1.115581 0.836094 0.174637 0.028 Uiso 1 1 calc R . . . .
C18 C 0.7942(3) 0.4536(3) 0.39107(14) 0.0300(6) Uani 1 1 d . . . . .
H18 H 0.753538 0.403436 0.421693 0.036 Uiso 1 1 calc R . . . .
C41 C 0.6230(3) 0.8602(3) 0.02850(14) 0.0278(6) Uani 1 1 d . . . . .
H41A H 0.674792 0.911767 0.004422 0.042 Uiso 1 1 calc GR . . . .
H41B H 0.557086 0.854692 -0.000255 0.042 Uiso 1 1 calc GR . . . .
H41C H 0.692736 0.775535 0.036088 0.042 Uiso 1 1 calc GR . . . .
C12 C 0.5075(4) 0.4703(3) 0.12025(17) 0.0367(7) Uani 1 1 d . . . . .
H12 H 0.521930 0.424909 0.078903 0.044 Uiso 1 1 calc R . . . .
C26 C 1.0785(3) 0.3886(2) 0.09185(14) 0.0265(5) Uani 1 1 d . . . . .
H26 H 1.114717 0.299633 0.088230 0.032 Uiso 1 1 calc R . . . .
C31 C 0.6007(3) 1.1042(3) 0.45162(14) 0.0264(5) Uani 1 1 d . . . . .
H31 H 0.580088 1.084060 0.499664 0.032 Uiso 1 1 calc R . . . .
C10 C 0.5925(3) 0.5845(2) 0.19183(13) 0.0216(5) Uani 1 1 d . . . . .
C15 C 0.4631(3) 0.6082(2) 0.24284(15) 0.0257(5) Uani 1 1 d . . . . .
H15 H 0.446362 0.655839 0.283603 0.031 Uiso 1 1 calc R . . . .
C27 C 1.1580(3) 0.4561(3) 0.05395(14) 0.0273(5) Uani 1 1 d . . . . .
H27 H 1.248746 0.412412 0.025019 0.033 Uiso 1 1 calc R . . . .
C32 C 0.5408(3) 1.2312(3) 0.42991(15) 0.0284(6) Uani 1 1 d . . . . .
C40 C 0.2843(3) 1.1848(3) 0.33817(15) 0.0328(6) Uani 1 1 d . . . . .
H40A H 0.375716 1.129283 0.351856 0.049 Uiso 1 1 calc GR . . . .
H40B H 0.210518 1.217204 0.380240 0.049 Uiso 1 1 calc GR . . . .
H40C H 0.298086 1.255308 0.310797 0.049 Uiso 1 1 calc GR . . . .
C13 C 0.3827(3) 0.4915(3) 0.17139(18) 0.0384(7) Uani 1 1 d . . . . .
H13 H 0.313483 0.459390 0.164911 0.046 Uiso 1 1 calc R . . . .
C14 C 0.3599(3) 0.5607(3) 0.23268(17) 0.0339(6) Uani 1 1 d . . . . .
H14 H 0.275041 0.575220 0.267082 0.041 Uiso 1 1 calc R . . . .
C39 C 0.0908(3) 1.1964(3) 0.26773(16) 0.0345(6) Uani 1 1 d . . . . .
H39A H 0.102959 1.270478 0.244078 0.052 Uiso 1 1 calc GR . . . .
H39B H 0.011457 1.223305 0.308170 0.052 Uiso 1 1 calc GR . . . .
H39C H 0.068225 1.149368 0.235081 0.052 Uiso 1 1 calc GR . . . .
C36 C 0.4407(4) 1.3353(3) 0.48294(18) 0.0415(7) Uani 1 1 d . . . . .
H36A H 0.465498 1.409641 0.473763 0.062 Uiso 1 1 calc GR . . . .
H36B H 0.452872 1.305055 0.530530 0.062 Uiso 1 1 calc GR . . . .
H36C H 0.339986 1.357665 0.478302 0.062 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'
Cl Cl 0.3639 0.7018 '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'
P P 0.2955 0.4335 '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_
_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 84.97(2) . . ?
C3 Ru1 Cl1 91.80(6) . . ?
C3 Ru1 P1 85.14(6) . . ?
C3 Ru1 C4 127.74(9) . . ?
C3 Ru1 C5 99.50(9) . . ?
C3 Ru1 C7 112.92(9) . . ?
C3 Ru1 C6 92.12(9) . . ?
C3 Ru1 C9 163.89(9) . . ?
C3 Ru1 C8 148.47(9) . . ?
C4 Ru1 Cl1 85.30(6) . . ?
C4 Ru1 P1 145.94(6) . . ?
C5 Ru1 Cl1 108.60(6) . . ?
C5 Ru1 P1 165.37(6) . . ?
C5 Ru1 C4 35.42(9) . . ?
C7 Ru1 Cl1 155.12(6) . . ?
C7 Ru1 P1 99.28(6) . . ?
C7 Ru1 C4 77.50(9) . . ?
C7 Ru1 C5 66.11(9) . . ?
C6 Ru1 Cl1 145.84(7) . . ?
C6 Ru1 P1 129.17(7) . . ?
C6 Ru1 C4 65.77(9) . . ?
C6 Ru1 C5 37.38(9) . . ?
C6 Ru1 C7 36.63(9) . . ?
C6 Ru1 C9 77.63(9) . . ?
C6 Ru1 C8 65.67(9) . . ?
C9 Ru1 Cl1 89.97(7) . . ?
C9 Ru1 P1 110.98(6) . . ?
C9 Ru1 C4 36.52(9) . . ?
C9 Ru1 C5 64.84(9) . . ?
C9 Ru1 C7 65.54(9) . . ?
C9 Ru1 C8 35.83(9) . . ?
C8 Ru1 Cl1 119.27(7) . . ?
C8 Ru1 P1 91.98(6) . . ?
C8 Ru1 C4 65.02(9) . . ?
C8 Ru1 C5 76.77(9) . . ?
C8 Ru1 C7 36.60(9) . . ?
C24 P1 Ru1 122.91(8) . . ?
C16 P1 Ru1 116.55(8) . . ?
C16 P1 C24 97.09(11) . . ?
C10 P1 Ru1 107.79(8) . . ?
C10 P1 C24 105.23(11) . . ?
C10 P1 C16 105.56(11) . . ?
C3 N1 C29 126.83(19) . . ?
C3 N1 C1 110.6(2) . . ?
C1 N1 C29 119.27(19) . . ?
C3 N2 C22 125.8(2) . . ?
C3 N2 C2 112.1(2) . . ?
C2 N2 C22 121.9(2) . . ?
N1 C3 Ru1 132.57(17) . . ?
N2 C3 Ru1 123.80(16) . . ?
N2 C3 N1 103.53(19) . . ?
C34 C29 N1 116.3(2) . . ?
C30 C29 N1 120.8(2) . . ?
C30 C29 C34 122.5(2) . . ?
C5 C4 Ru1 70.96(13) . . ?
C5 C4 C9 118.4(2) . . ?
C5 C4 C38 123.7(2) . . ?
C9 C4 Ru1 69.56(13) . . ?
C9 C4 C38 117.8(2) . . ?
C38 C4 Ru1 132.90(17) . . ?
Ru1 C5 H5 129.9 . . ?
C4 C5 Ru1 73.61(13) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(2) . . ?
C6 C5 Ru1 69.06(13) . . ?
C6 C5 H5 119.9 . . ?
C6 C7 Ru1 69.52(13) . . ?
C6 C7 C8 117.7(2) . . ?
C6 C7 C41 122.6(2) . . ?
C8 C7 Ru1 71.03(14) . . ?
C8 C7 C41 119.6(2) . . ?
C41 C7 Ru1 133.44(17) . . ?
Ru1 C6 H6 124.7 . . ?
C5 C6 Ru1 73.56(13) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 Ru1 73.85(13) . . ?
C7 C6 C5 120.9(2) . . ?
C7 C6 H6 119.6 . . ?
C25 C24 P1 116.45(18) . . ?
C25 C24 C23 119.2(2) . . ?
C23 C24 P1 123.90(18) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.1(2) . . ?
C26 C25 H25 119.4 . . ?
Ru1 C9 H9 126.4 . . ?
C4 C9 Ru1 73.93(13) . . ?
C4 C9 H9 119.4 . . ?
C8 C9 Ru1 72.18(14) . . ?
C8 C9 C4 121.2(2) . . ?
C8 C9 H9 119.4 . . ?
Ru1 C8 H8 128.7 . . ?
C7 C8 Ru1 72.37(13) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 Ru1 71.99(14) . . ?
C9 C8 C7 121.4(2) . . ?
C9 C8 H8 119.3 . . ?
N1 C1 H1 126.3 . . ?
C2 C1 N1 107.4(2) . . ?
C2 C1 H1 126.3 . . ?
C29 C34 C37 122.4(2) . . ?
C33 C34 C29 117.3(2) . . ?
C33 C34 C37 120.2(2) . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.1(2) . . ?
C18 C17 H17 119.4 . . ?
C17 C16 P1 123.39(19) . . ?
C17 C16 C21 118.2(2) . . ?
C21 C16 P1 118.37(18) . . ?
C24 C23 C22 123.7(2) . . ?
C28 C23 C24 119.0(2) . . ?
C28 C23 C22 117.3(2) . . ?
C4 C38 H38 107.7 . . ?
C4 C38 C40 114.9(2) . . ?
C4 C38 C39 107.4(2) . . ?
C40 C38 H38 107.7 . . ?
C40 C38 C39 111.3(2) . . ?
C39 C38 H38 107.7 . . ?
C20 C19 H19 120.4 . . ?
C20 C19 C18 119.3(2) . . ?
C18 C19 H19 120.4 . . ?
C29 C30 C35 122.0(2) . . ?
C29 C30 C31 117.7(2) . . ?
C31 C30 C35 120.3(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.3(3) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 C34 122.1(2) . . ?
C32 C33 H33 118.9 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.7(3) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.3(2) . . ?
C20 C21 H21 119.8 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C22 C23 113.71(19) . . ?
N2 C22 H22A 108.8 . . ?
N2 C22 H22B 108.8 . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C23 C28 H28 119.5 . . ?
C27 C28 C23 121.0(2) . . ?
C27 C28 H28 119.5 . . ?
N2 C2 H2 126.8 . . ?
C1 C2 N2 106.4(2) . . ?
C1 C2 H2 126.8 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18 119.9 . . ?
C7 C41 H41A 109.5 . . ?
C7 C41 H41B 109.5 . . ?
C7 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.5(2) . . ?
C27 C26 H26 120.3 . . ?
C30 C31 H31 119.2 . . ?
C32 C31 C30 121.6(2) . . ?
C32 C31 H31 119.2 . . ?
C11 C10 P1 123.5(2) . . ?
C11 C10 C15 119.0(2) . . ?
C15 C10 P1 117.09(19) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 C10 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
C28 C27 H27 119.9 . . ?
C26 C27 C28 120.2(2) . . ?
C26 C27 H27 119.9 . . ?
C33 C32 C31 118.7(2) . . ?
C33 C32 C36 120.6(3) . . ?
C31 C32 C36 120.7(3) . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.1(3) . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
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 Cl1 2.3964(6) . ?
Ru1 P1 2.3394(6) . ?
Ru1 C3 2.076(2) . ?
Ru1 C4 2.309(2) . ?
Ru1 C5 2.275(2) . ?
Ru1 C7 2.272(2) . ?
Ru1 C6 2.215(2) . ?
Ru1 C9 2.252(2) . ?
Ru1 C8 2.254(2) . ?
P1 C24 1.841(2) . ?
P1 C16 1.839(3) . ?
P1 C10 1.839(2) . ?
N1 C3 1.369(3) . ?
N1 C29 1.453(3) . ?
N1 C1 1.389(3) . ?
N2 C3 1.358(3) . ?
N2 C22 1.468(3) . ?
N2 C2 1.380(3) . ?
C29 C34 1.401(4) . ?
C29 C30 1.388(3) . ?
C4 C5 1.395(3) . ?
C4 C9 1.430(3) . ?
C4 C38 1.509(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.440(3) . ?
C7 C6 1.411(4) . ?
C7 C8 1.421(4) . ?
C7 C41 1.500(3) . ?
C6 H6 0.9300 . ?
C24 C25 1.399(3) . ?
C24 C23 1.402(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.386(4) . ?
C8 H8 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.339(4) . ?
C34 C33 1.388(4) . ?
C34 C37 1.508(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.381(4) . ?
C17 C18 1.384(4) . ?
C16 C21 1.396(4) . ?
C23 C22 1.507(3) . ?
C23 C28 1.393(3) . ?
C38 H38 0.9800 . ?
C38 C40 1.522(4) . ?
C38 C39 1.539(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.376(4) . ?
C19 C18 1.377(4) . ?
C30 C35 1.503(4) . ?
C30 C31 1.396(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.400(4) . ?
C11 C10 1.388(4) . ?
C33 H33 0.9300 . ?
C33 C32 1.387(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(4) . ?
C21 H21 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C28 H28 0.9300 . ?
C28 C27 1.387(4) . ?
C2 H2 0.9300 . ?
C18 H18 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.374(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.379(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.390(4) . ?
C10 C15 1.402(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.386(4) . ?
C27 H27 0.9300 . ?
C32 C36 1.507(4) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C14 1.388(5) . ?
C14 H14 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
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 0.014 0.123 0.091 33.7 10.2 ?
2 0.000 0.000 0.500 215.8 59.1 ?
3 -0.014 -0.123 0.909 33.7 10.2 ?
