#------------------------------------------------------------------------------
#$Date: 2017-12-05 15:00:29 +0200 (Tue, 05 Dec 2017) $
#$Revision: 203976 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/42/4514292.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_4514292
loop_
_publ_author_name
'Telleria, Ainara'
'Vicent, Cristian'
'San Nacianceno, Virginia'
'Garralda, María A.'
'Freixa, Zoraida'
_publ_section_title
;
 Experimental Evidence Supporting Related Mechanisms for Ru(II)-Catalyzed
 Dehydrocoupling and Hydrolysis of Amine-Boranes
;
_journal_issue                   12
_journal_name_full               'ACS Catalysis'
_journal_page_first              8394
_journal_paper_doi               10.1021/acscatal.7b02958
_journal_volume                  7
_journal_year                    2017
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C23 H23 Br1 Cl11 N5 Ru1'
_chemical_formula_sum            'C23 H23 Br Cl11 N5 Ru'
_chemical_formula_weight         940.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-05-24T15:44:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                93.576(7)
_cell_angle_beta                 102.190(7)
_cell_angle_gamma                107.715(7)
_cell_formula_units_Z            2
_cell_length_a                   10.6051(8)
_cell_length_b                   10.7857(9)
_cell_length_c                   16.5095(15)
_cell_measurement_reflns_used    4310
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.5567
_cell_measurement_theta_min      2.7616
_cell_measurement_wavelength     1.54184
_cell_volume                     1742.0(3)
_computing_cell_refinement
'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_data_collection
'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_data_reduction
'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_molecular_graphics    'Diamond v.3.2f (Crystal Impact GbR, 2008)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'OLEX2 (Dolomanov et al, 2009)'
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4023
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00   49.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5756    0.0000  150.0000 98

#__ type_ start__ end____ width___ exp.time_
  2 omega -116.00  -15.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5756  -38.0000  -30.0000 101

#__ type_ start__ end____ width___ exp.time_
  3 omega    6.00   52.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       40.5756 -125.0000 -120.0000 46

#__ type_ start__ end____ width___ exp.time_
  4 omega   28.00   86.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       40.5756 -125.0000  150.0000 58

#__ type_ start__ end____ width___ exp.time_
  5 omega   30.00   90.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       40.5756 -125.0000  -30.0000 60

#__ type_ start__ end____ width___ exp.time_
  6 omega   35.00   62.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -30.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
  7 omega   42.00   69.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -30.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
  8 omega   92.00  122.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -77.0000  -90.0000 30

#__ type_ start__ end____ width___ exp.time_
  9 omega   32.00   57.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -30.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 10 omega   30.00   59.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -30.0000  -60.0000 29

#__ type_ start__ end____ width___ exp.time_
 11 omega   28.00   54.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609 -104.0000  -47.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   33.00   64.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609 -125.0000   90.0000 31

#__ type_ start__ end____ width___ exp.time_
 13 omega   73.00  119.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609 -125.0000   90.0000 46

#__ type_ start__ end____ width___ exp.time_
 14 omega   31.00  133.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -77.0000 -180.0000 102

#__ type_ start__ end____ width___ exp.time_
 15 omega   37.00   77.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -45.0000 -180.0000 40

#__ type_ start__ end____ width___ exp.time_
 16 omega   92.00  157.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609   61.0000   90.0000 65

#__ type_ start__ end____ width___ exp.time_
 17 omega   88.00  121.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609 -125.0000 -120.0000 33

#__ type_ start__ end____ width___ exp.time_
 18 omega   36.00   75.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -45.0000  -30.0000 39

#__ type_ start__ end____ width___ exp.time_
 19 omega   38.00   75.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -45.0000  -90.0000 37

#__ type_ start__ end____ width___ exp.time_
 20 omega   43.00  103.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -61.0000   30.0000 60

#__ type_ start__ end____ width___ exp.time_
 21 omega  104.00  132.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -61.0000   30.0000 28

#__ type_ start__ end____ width___ exp.time_
 22 omega  129.00  154.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609   45.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 23 omega   26.00  144.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -15.0000   90.0000 118

#__ type_ start__ end____ width___ exp.time_
 24 omega   70.00  103.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609 -104.0000  -47.0000 33

#__ type_ start__ end____ width___ exp.time_
 25 omega   65.00  103.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -94.0000  120.0000 38
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0573865
_diffrn_orient_matrix_UB_12      0.0090399
_diffrn_orient_matrix_UB_13      -0.092481
_diffrn_orient_matrix_UB_21      -0.1418696
_diffrn_orient_matrix_UB_22      -0.0890312
_diffrn_orient_matrix_UB_23      0.0048447
_diffrn_orient_matrix_UB_31      -0.0358132
_diffrn_orient_matrix_UB_32      0.1220589
_diffrn_orient_matrix_UB_33      0.0266321
_diffrn_radiation_monochromator  'Multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Nova (Cu) X-ray micro-source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.1311
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12176
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.99
_diffrn_reflns_theta_min         2.764
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    12.961
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.68944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.629
_refine_diff_density_min         -1.492
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         6553
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1108P)²+1.8784P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1708
_refine_ls_wR_factor_ref         0.1847
_reflns_number_gt                5386
_reflns_number_total             6553
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs7b02958_si_002.cif
_cod_data_source_block           Zfreixa_10
_cod_depositor_comments
'Adding full bibliography for 4514290--4514292.cif.'
_cod_database_code               4514292
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.83841(4) 0.25552(4) 0.29013(3) 0.03069(16) Uani 1 d . .
Br1 Br 1.4486(6) 0.6816(5) 0.4771(4) 0.0432(13) Uani 0.237(4) d A 2
Br1A Br 0.77091(13) 0.82054(10) 0.43418(8) 0.0511(4) Uani 0.763(4) d A 1
Cl1 Cl 0.82804(16) 0.16196(12) 0.41726(9) 0.0390(3) Uani 1 d . .
N1A N 0.8060(5) 0.4181(4) 0.3468(3) 0.0320(10) Uani 1 d . .
N1 N 1.0339(5) 0.3749(4) 0.3526(3) 0.0331(10) Uani 1 d . .
N14 N 0.736(2) 0.753(2) 0.439(2) 0.068(6) Uani 0.237(4) d A 2
N14A N 1.4282(13) 0.6266(12) 0.4741(10) 0.052(4) Uani 0.763(4) d A 1
N15 N 0.839(3) 0.843(3) 0.465(2) 0.078(6) Uani 0.237(4) d A 2
N15A N 1.4460(11) 0.7347(8) 0.5069(8) 0.059(3) Uani 0.763(4) d A 1
N16 N 0.922(3) 0.939(3) 0.508(2) 0.081(7) Uani 0.237(4) d A 2
N16A N 1.4768(11) 0.8416(9) 0.5445(8) 0.077(3) Uani 0.763(4) d A 1
C2A C 0.9166(6) 0.5207(5) 0.3840(4) 0.0320(12) Uani 1 d . .
C3A C 0.9097(7) 0.6410(6) 0.4140(4) 0.0378(13) Uani 1 d . .
H3A H 0.9899 0.7118 0.4403 0.045 Uiso 1 calc . .
C4A C 0.7821(8) 0.6539(6) 0.4042(4) 0.0407(14) Uani 1 d . .
C5A C 0.6657(7) 0.5472(6) 0.3702(4) 0.0412(14) Uani 1 d . .
H5A H 0.5775 0.554 0.3665 0.049 Uiso 1 calc . .
C6A C 0.6818(6) 0.4301(6) 0.3416(4) 0.0385(13) Uani 1 d . .
H6A H 0.6029 0.3565 0.3178 0.046 Uiso 1 calc . .
C7 C 0.8014(8) 0.0634(6) 0.2193(4) 0.0427(15) Uani 1 d . .
H7 H 0.8187 -0.0126 0.2381 0.051 Uiso 1 calc . .
C7A C 0.6462(7) 0.1919(6) 0.1897(4) 0.0432(14) Uani 1 d . .
H7A H 0.5598 0.2028 0.1864 0.052 Uiso 1 calc . .
C8 C 0.9027(7) 0.1563(6) 0.1933(4) 0.0364(13) Uani 1 d . .
H8 H 0.9869 0.1422 0.1934 0.044 Uiso 1 calc . .
C8A C 0.7510(6) 0.2887(6) 0.1656(4) 0.0368(12) Uani 1 d . .
H8A H 0.7344 0.366 0.1485 0.044 Uiso 1 calc . .
C9 C 0.6718(7) 0.0789(6) 0.2186(4) 0.0435(15) Uani 1 d . .
C10 C 0.8798(6) 0.2742(6) 0.1661(4) 0.0354(12) Uani 1 d . .
C11 C 0.9933(8) 0.3754(7) 0.1398(5) 0.0474(16) Uani 1 d . .
H11 H 1.0826 0.372 0.1727 0.057 Uiso 1 calc . .
C12 C 0.9815(10) 0.3344(8) 0.0464(5) 0.058(2) Uani 1 d . .
H12A H 0.9821 0.2438 0.0382 0.087 Uiso 1 calc . .
H12B H 1.0588 0.3931 0.0291 0.087 Uiso 1 calc . .
H12C H 0.8961 0.3403 0.0127 0.087 Uiso 1 calc . .
C12A C 0.9915(9) 0.5160(6) 0.1546(5) 0.0530(18) Uani 1 d . .
H12D H 0.9089 0.5237 0.1184 0.079 Uiso 1 calc . .
H12E H 1.0722 0.5768 0.1417 0.079 Uiso 1 calc . .
H12F H 0.9921 0.5378 0.2132 0.079 Uiso 1 calc . .
C13 C 0.5649(9) -0.0197(7) 0.2494(5) 0.062(2) Uani 1 d . .
H13A H 0.6083 -0.0488 0.2998 0.093 Uiso 1 calc . .
H13B H 0.5173 -0.0954 0.2059 0.093 Uiso 1 calc . .
H13C H 0.4993 0.0207 0.2627 0.093 Uiso 1 calc . .
C2 C 1.0475(6) 0.4950(5) 0.3911(4) 0.0323(12) Uani 1 d . .
C6 C 1.1480(6) 0.3426(6) 0.3572(4) 0.0371(13) Uani 1 d . .
H27 H 1.1394 0.2581 0.3317 0.045 Uiso 1 calc . .
C3 C 1.1727(6) 0.5831(6) 0.4330(4) 0.0359(12) Uani 1 d . .
H28 H 1.179 0.6657 0.4603 0.043 Uiso 1 calc . .
C4 C 1.2889(7) 0.5489(6) 0.4346(4) 0.0424(14) Uani 1 d . .
C5 C 1.2764(7) 0.4257(6) 0.3969(5) 0.0422(14) Uani 1 d . .
H39 H 1.3545 0.3994 0.3984 0.051 Uiso 1 calc . .
Cl7D Cl 0.4536(9) 0.1626(12) -0.0102(5) 0.083(3) Uani 0.365(11) d B 2
Cl8D Cl 0.2633(17) -0.0381(9) 0.0446(7) 0.115(5) Uani 0.365(11) d B 2
Cl9D Cl 0.1707(7) 0.1467(11) -0.0544(6) 0.083(3) Uani 0.365(11) d B 2
C3D C 0.3006(15) 0.124(2) 0.0226(16) 0.088(12) Uani 0.365(11) d B 2
H3D H 0.3151 0.1839 0.0751 0.105 Uiso 0.365(11) calc B 2
Cl4D Cl 0.4230(7) 0.2201(6) 0.0084(3) 0.0949(18) Uani 0.635(11) d B 1
Cl5D Cl 0.3436(6) -0.0523(4) 0.0376(3) 0.0786(14) Uani 0.635(11) d B 1
Cl6D Cl 0.1375(6) 0.0677(7) -0.0119(4) 0.101(3) Uani 0.635(11) d B 1
C2D C 0.3062(12) 0.0952(12) 0.0447(11) 0.071(5) Uani 0.635(11) d B 1
H2D H 0.3135 0.1236 0.1048 0.086 Uiso 0.635(11) calc B 1
Cl1D Cl 0.3472(4) 0.5192(5) 0.0498(2) 0.1292(15) Uani 1 d . .
Cl2D Cl 0.3815(2) 0.62085(19) 0.22069(17) 0.0715(6) Uani 1 d . .
Cl3D Cl 0.6137(3) 0.5947(2) 0.16382(15) 0.0723(6) Uani 1 d . .
C1D C 0.4346(10) 0.5261(8) 0.1531(6) 0.064(2) Uani 1 d . .
H1D H 0.4139 0.4349 0.1682 0.077 Uiso 1 calc . .
Cl10 Cl 0.0589(7) 0.8688(4) 0.1906(3) 0.135(2) Uani 0.813(5) d C 1
Cl11 Cl 0.0921(5) 0.9797(5) 0.3591(3) 0.0758(12) Uani 0.813(5) d C 1
Cl12 Cl 0.2650(4) 0.8337(3) 0.3236(3) 0.0897(13) Uani 0.813(5) d C 1
C4D C 0.1764(9) 0.9396(8) 0.2857(4) 0.060(3) Uani 0.813(5) d C 1
H4D H 0.2437 1.0223 0.2767 0.071 Uiso 0.813(5) calc C 1
Cl2 Cl 0.33846(16) 0.23997(13) 0.23662(10) 0.0431(4) Uani 1 d . .
Cl13 Cl 0.0595(19) 0.968(3) 0.3360(16) 0.107(7) Uani 0.187(5) d C 2
Cl14 Cl 0.3336(15) 0.9773(17) 0.4059(10) 0.105(5) Uani 0.187(5) d C 2
Cl15 Cl 0.183(2) 0.8212(15) 0.2500(12) 0.125(6) Uani 0.187(5) d C 2
C5D C 0.2139(19) 0.9693(19) 0.3129(11) 0.066(14) Uani 0.187(5) d C 2
H5D H 0.2485 1.0457 0.283 0.08 Uiso 0.187(5) calc C 2
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.296 '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_3
N1A Ru1 Cl1 87.83(13) .
N1A Ru1 C7 161.7(3) .
N1A Ru1 C7A 96.6(2) .
N1A Ru1 C8 152.8(2) .
N1A Ru1 C8A 92.6(2) .
N1A Ru1 C9 123.9(2) .
N1A Ru1 C10 115.2(2) .
N1 Ru1 Cl1 86.31(14) .
N1 Ru1 N1A 76.48(19) .
N1 Ru1 C7 121.7(2) .
N1 Ru1 C7A 156.4(2) .
N1 Ru1 C8 95.7(2) .
N1 Ru1 C8A 119.2(2) .
N1 Ru1 C9 159.2(2) .
N1 Ru1 C10 93.7(2) .
C7 Ru1 Cl1 91.82(17) .
C7 Ru1 C7A 67.3(3) .
C7 Ru1 C8 36.9(2) .
C7 Ru1 C9 37.8(3) .
C7A Ru1 Cl1 116.32(18) .
C8 Ru1 Cl1 118.00(17) .
C8 Ru1 C7A 80.1(2) .
C8 Ru1 C9 67.8(2) .
C8A Ru1 Cl1 153.88(17) .
C8A Ru1 C7 79.8(2) .
C8A Ru1 C7A 37.7(2) .
C8A Ru1 C8 68.2(2) .
C8A Ru1 C9 67.8(2) .
C8A Ru1 C10 38.0(2) .
C9 Ru1 Cl1 90.40(18) .
C9 Ru1 C7A 37.1(3) .
C10 Ru1 Cl1 156.35(17) .
C10 Ru1 C7 68.1(2) .
C10 Ru1 C7A 68.5(2) .
C10 Ru1 C8 38.4(2) .
C10 Ru1 C9 81.3(2) .
C2A N1A Ru1 117.2(4) .
C2A N1A C6A 118.6(5) .
C6A N1A Ru1 123.9(4) .
C2 N1 Ru1 117.5(4) .
C6 N1 Ru1 124.9(4) .
C6 N1 C2 117.6(5) .
N15 N14 C4A 103(2) .
N15A N14A C4 116.4(13) .
N14 N15 N16 161(4) .
N16A N15A N14A 172.8(16) .
N15 N16 N16 134(4) 2_776
N1A C2A C3A 123.1(6) .
N1A C2A C2 114.4(5) .
C3A C2A C2 122.5(6) .
C2A C3A H3A 121.2 .
C4A C3A C2A 117.5(6) .
C4A C3A H3A 121.2 .
C3A C4A Br1A 118.3(5) .
C3A C4A N14 132.0(11) .
C3A C4A C5A 120.5(5) .
C5A C4A Br1A 121.2(5) .
C5A C4A N14 106.0(11) .
C4A C5A H5A 120.9 .
C4A C5A C6A 118.2(6) .
C6A C5A H5A 120.9 .
N1A C6A C5A 121.9(6) .
N1A C6A H6A 119.1 .
C5A C6A H6A 119.1 .
Ru1 C7 H7 129.7 .
C8 C7 Ru1 71.9(3) .
C8 C7 H7 119 .
C8 C7 C9 122.1(6) .
C9 C7 Ru1 72.1(3) .
C9 C7 H7 119 .
Ru1 C7A H7A 132.3 .
C8A C7A Ru1 69.0(4) .
C8A C7A H7A 120.3 .
C9 C7A Ru1 71.3(4) .
C9 C7A H7A 120.3 .
C9 C7A C8A 119.4(6) .
Ru1 C8 H8 131.1 .
C7 C8 Ru1 71.3(3) .
C7 C8 H8 120 .
C7 C8 C10 120.0(6) .
C10 C8 Ru1 70.3(3) .
C10 C8 H8 120 .
Ru1 C8A H8A 128.3 .
C7A C8A Ru1 73.3(4) .
C7A C8A H8A 118.8 .
C10 C8A Ru1 71.9(3) .
C10 C8A C7A 122.3(6) .
C10 C8A H8A 118.8 .
C7 C9 Ru1 70.1(4) .
C7 C9 C13 121.6(7) .
C7A C9 Ru1 71.6(4) .
C7A C9 C7 118.6(6) .
C7A C9 C13 119.8(7) .
C13 C9 Ru1 128.8(5) .
C8 C10 Ru1 71.2(3) .
C8 C10 C11 118.9(6) .
C8A C10 Ru1 70.1(3) .
C8A C10 C8 117.6(5) .
C8A C10 C11 123.6(6) .
C11 C10 Ru1 129.6(5) .
C10 C11 H11 108.1 .
C10 C11 C12 107.7(6) .
C10 C11 C12A 113.8(6) .
C12 C11 H11 108.1 .
C12A C11 H11 108.1 .
C12A C11 C12 110.8(6) .
C11 C12 H12A 109.5 .
C11 C12 H12B 109.5 .
C11 C12 H12C 109.5 .
H12A C12 H12B 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
C11 C12A H12D 109.5 .
C11 C12A H12E 109.5 .
C11 C12A H12F 109.5 .
H12D C12A H12E 109.5 .
H12D C12A H12F 109.5 .
H12E C12A H12F 109.5 .
C9 C13 H13A 109.5 .
C9 C13 H13B 109.5 .
C9 C13 H13C 109.5 .
H13A C13 H13B 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
N1 C2 C2A 113.7(5) .
N1 C2 C3 122.4(6) .
C3 C2 C2A 123.9(5) .
N1 C6 H27 118.3 .
N1 C6 C5 123.4(6) .
C5 C6 H27 118.3 .
C2 C3 H28 120.6 .
C2 C3 C4 118.8(6) .
C4 C3 H28 120.6 .
C3 C4 Br1 114.7(5) .
C3 C4 N14A 127.4(8) .
C3 C4 C5 119.4(6) .
C5 C4 Br1 125.5(6) .
C5 C4 N14A 113.1(8) .
C6 C5 C4 118.3(6) .
C6 C5 H39 120.8 .
C4 C5 H39 120.8 .
Cl7D C3D H3D 109 .
Cl8D C3D Cl7D 106.6(11) .
Cl8D C3D H3D 109 .
Cl9D C3D Cl7D 110.5(12) .
Cl9D C3D Cl8D 112.7(13) .
Cl9D C3D H3D 109 .
Cl4D C2D H2D 108.4 .
Cl5D C2D Cl4D 111.1(8) .
Cl5D C2D Cl6D 109.2(7) .
Cl5D C2D H2D 108.4 .
Cl6D C2D Cl4D 111.2(9) .
Cl6D C2D H2D 108.4 .
Cl1D C1D Cl2D 110.1(6) .
Cl1D C1D Cl3D 110.1(4) .
Cl1D C1D H1D 108.9 .
Cl2D C1D Cl3D 110.0(5) .
Cl2D C1D H1D 108.9 .
Cl3D C1D H1D 108.9 .
Cl10 C4D Cl11 109.8(5) .
Cl10 C4D Cl12 111.1(5) .
Cl10 C4D H4D 108.6 .
Cl11 C4D H4D 108.6 .
Cl12 C4D Cl11 110.2(4) .
Cl12 C4D H4D 108.6 .
Cl13 C5D Cl14 109.3(8) .
Cl13 C5D H5D 110.5 .
Cl14 C5D H5D 110.5 .
Cl15 C5D Cl13 107.6(8) .
Cl15 C5D Cl14 108.5(8) .
Cl15 C5D H5D 110.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 Cl1 2.3938(14) .
Ru1 N1A 2.090(5) .
Ru1 N1 2.080(5) .
Ru1 C7 2.196(6) .
Ru1 C7A 2.226(7) .
Ru1 C8 2.204(6) .
Ru1 C8A 2.169(6) .
Ru1 C9 2.222(6) .
Ru1 C10 2.192(6) .
Br1 C4 1.819(8) .
Br1A C4A 1.880(6) .
N1A C2A 1.342(8) .
N1A C6A 1.348(8) .
N1 C2 1.359(7) .
N1 C6 1.347(8) .
N14 N15 1.194(9) .
N14 C4A 1.438(16) .
N14A N15A 1.197(8) .
N14A C4 1.443(14) .
N15 N16 1.196(9) .
N15A N16A 1.190(8) .
N16 N16 1.84(6) 2_776
C2A C3A 1.388(8) .
C2A C2 1.479(8) .
C3A H3A 0.95 .
C3A C4A 1.378(10) .
C4A C5A 1.387(10) .
C5A H5A 0.95 .
C5A C6A 1.392(9) .
C6A H6A 0.95 .
C7 H7 0.95 .
C7 C8 1.391(9) .
C7 C9 1.432(11) .
C7A H7A 0.95 .
C7A C8A 1.420(9) .
C7A C9 1.416(10) .
C8 H8 0.95 .
C8 C10 1.447(9) .
C8A H8A 0.95 .
C8A C10 1.419(9) .
C9 C13 1.501(9) .
C10 C11 1.520(8) .
C11 H11 1 .
C11 C12 1.544(10) .
C11 C12A 1.528(10) .
C12 H12A 0.98 .
C12 H12B 0.98 .
C12 H12C 0.98 .
C12A H12D 0.98 .
C12A H12E 0.98 .
C12A H12F 0.98 .
C13 H13A 0.98 .
C13 H13B 0.98 .
C13 H13C 0.98 .
C2 C3 1.381(9) .
C6 H27 0.95 .
C6 C5 1.376(9) .
C3 H28 0.95 .
C3 C4 1.386(10) .
C4 C5 1.387(9) .
C5 H39 0.95 .
Cl7D C3D 1.756(14) .
Cl8D C3D 1.754(14) .
Cl9D C3D 1.753(15) .
C3D H3D 1 .
Cl4D C2D 1.762(13) .
Cl5D C2D 1.755(12) .
Cl6D C2D 1.760(12) .
C2D H2D 1 .
Cl1D C1D 1.745(10) .
Cl2D C1D 1.756(9) .
Cl3D C1D 1.781(10) .
C1D H1D 1 .
Cl10 C4D 1.746(7) .
Cl11 C4D 1.755(6) .
Cl12 C4D 1.753(6) .
C4D H4D 1 .
Cl13 C5D 1.752(9) .
Cl14 C5D 1.753(9) .
Cl15 C5D 1.752(9) .
C5D H5D 1 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
Ru1 N1A C2A C3A 171.0(4) .
Ru1 N1A C2A C2 -9.3(6) .
Ru1 N1A C6A C5A -170.8(5) .
Ru1 N1 C2 C2A 1.7(6) .
Ru1 N1 C2 C3 -178.8(4) .
Ru1 N1 C6 C5 177.8(5) .
Ru1 C7 C8 C10 -52.7(5) .
Ru1 C7 C9 C7A 54.6(5) .
Ru1 C7 C9 C13 -124.0(7) .
Ru1 C7A C8A C10 55.0(5) .
Ru1 C7A C9 C7 -53.9(5) .
Ru1 C7A C9 C13 124.7(6) .
Ru1 C8 C10 C8A -54.4(5) .
Ru1 C8 C10 C11 125.6(6) .
Ru1 C8A C10 C8 55.0(5) .
Ru1 C8A C10 C11 -125.1(6) .
Ru1 C10 C11 C12 174.8(5) .
Ru1 C10 C11 C12A -62.0(9) .
Br1 C4 C5 C6 -170.8(6) .
Br1A C4A C5A C6A 173.6(5) .
N1A C2A C3A C4A -0.2(9) .
N1A C2A C2 N1 5.0(7) .
N1A C2A C2 C3 -174.6(5) .
N1 C2 C3 C4 1.3(9) .
N1 C6 C5 C4 0.4(10) .
N14 N15 N16 N16 -163(12) 2_776
N14 C4A C5A C6A -171.6(17) .
N14A C4 C5 C6 179.9(9) .
N15 N14 C4A C3A 16(4) .
N15 N14 C4A C5A -178(3) .
N15A N14A C4 C3 -3(2) .
N15A N14A C4 C5 179.0(12) .
C2A N1A C6A C5A 3.0(9) .
C2A C3A C4A Br1A -173.8(4) .
C2A C3A C4A N14 168(2) .
C2A C3A C4A C5A 3.9(9) .
C2A C2 C3 C4 -179.2(5) .
C3A C2A C2 N1 -175.4(5) .
C3A C2A C2 C3 5.0(9) .
C3A C4A C5A C6A -4.0(10) .
C4A N14 N15 N16 -149(14) .
C4A C5A C6A N1A 0.5(10) .
C6A N1A C2A C3A -3.2(8) .
C6A N1A C2A C2 176.5(5) .
C7 C8 C10 Ru1 53.1(5) .
C7 C8 C10 C8A -1.3(9) .
C7 C8 C10 C11 178.7(6) .
C7A C8A C10 Ru1 -55.6(6) .
C7A C8A C10 C8 -0.7(9) .
C7A C8A C10 C11 179.3(6) .
C8 C7 C9 Ru1 -53.9(5) .
C8 C7 C9 C7A 0.6(9) .
C8 C7 C9 C13 -177.9(6) .
C8 C10 C11 C12 85.9(8) .
C8 C10 C11 C12A -150.9(6) .
C8A C7A C9 Ru1 51.3(5) .
C8A C7A C9 C7 -2.5(9) .
C8A C7A C9 C13 176.1(6) .
C8A C10 C11 C12 -94.1(8) .
C8A C10 C11 C12A 29.1(9) .
C9 C7 C8 Ru1 54.0(5) .
C9 C7 C8 C10 1.3(9) .
C9 C7A C8A Ru1 -52.4(6) .
C9 C7A C8A C10 2.6(10) .
C2 N1 C6 C5 -1.5(9) .
C2 C2A C3A C4A -179.9(5) .
C2 C3 C4 Br1 170.8(5) .
C2 C3 C4 N14A 179.6(10) .
C2 C3 C4 C5 -2.4(9) .
C6 N1 C2 C2A -179.0(5) .
C6 N1 C2 C3 0.6(8) .
C3 C4 C5 C6 1.6(10) .
