#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/28/8102859.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_8102859
loop_
_publ_author_name
'Ismail Warad'
_publ_section_title
;
 Crystal structure of
 cis-dichloro(1,2-R,R-diaminocyclohexane)-bis[1,3-(diphenylphosphino)propane]ruthenium(II),
 RuCl2(C27H26P2)(C6H14N2)
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              753
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C33 H40 Cl2 N2 P2 Ru'
_chemical_formula_sum            'C33 H40 Cl2 N2 P2 Ru'
_chemical_formula_weight         698.58
_chemical_melting_point          543
_chemical_name_common            W20
_chemical_name_systematic
;
Cis-dichloro-1,2-R,R-diaminocyclohexane-bis[1,3-(diphenyl)propane]ruthenium(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.856(10)
_cell_angle_beta                 100.550(12)
_cell_angle_gamma                107.657(9)
_cell_formula_units_Z            2
_cell_length_a                   9.8700(11)
_cell_length_b                   13.0437(11)
_cell_length_c                   14.446(3)
_cell_measurement_reflns_used    656
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.30
_cell_volume                     1565.1(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Siemens CCD are detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8075
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0.01
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.0030(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0220P)²+0.9589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0674
_reflns_number_gt                6081
_reflns_number_total             6869
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            1267-3203.cff
_cod_data_source_block           C33H40Cl2N2P2Ru
_cod_database_code               8102859
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.902482(17) 0.943292(14) 0.740933(12) 0.01391(6) Uani 1 1 d . . .
Cl1 Cl 1.07847(6) 0.98988(5) 0.65056(4) 0.02246(11) Uani 1 1 d . . .
Cl2 Cl 1.11497(6) 1.02809(5) 0.90648(4) 0.02327(11) Uani 1 1 d . . .
P1 P 0.87686(6) 1.11926(5) 0.77396(4) 0.01615(11) Uani 1 1 d . . .
P2 P 0.72024(6) 0.85099(4) 0.58393(4) 0.01534(10) Uani 1 1 d . . .
N1 N 0.9460(2) 0.78437(16) 0.72098(14) 0.0203(4) Uani 1 1 d . . .
H1A H 0.9033 0.7293 0.6516 0.024 Uiso 1 1 calc R . .
H1B H 1.0481 0.8045 0.7398 0.024 Uiso 1 1 calc R . .
N2 N 0.77258(19) 0.87594(15) 0.82592(13) 0.0177(3) Uani 1 1 d . . .
H2A H 0.8263 0.9159 0.8964 0.021 Uiso 1 1 calc R . .
H2B H 0.6852 0.8884 0.8161 0.021 Uiso 1 1 calc R . .
C1 C 0.7442(2) 1.14342(19) 0.84461(17) 0.0230(4) Uani 1 1 d . . .
C2 C 0.6156(3) 1.1594(2) 0.8055(2) 0.0371(6) Uani 1 1 d . . .
H2 H 0.6003 1.1703 0.7434 0.045 Uiso 1 1 calc R . .
C3 C 0.5098(3) 1.1591(3) 0.8576(3) 0.0539(9) Uani 1 1 d . . .
H3 H 0.4216 1.1683 0.8298 0.065 Uiso 1 1 calc R . .
C4 C 0.5318(4) 1.1458(3) 0.9486(3) 0.0562(9) Uani 1 1 d . . .
H4 H 0.4581 1.1442 0.9827 0.067 Uiso 1 1 calc R . .
C5 C 0.6608(4) 1.1348(3) 0.9904(2) 0.0476(7) Uani 1 1 d . . .
H5 H 0.6777 1.1285 1.0547 0.057 Uiso 1 1 calc R . .
C6 C 0.7665(3) 1.1329(2) 0.93829(19) 0.0304(5) Uani 1 1 d . . .
H6 H 0.8547 1.1244 0.9670 0.036 Uiso 1 1 calc R . .
C7 C 1.0411(2) 1.26412(18) 0.84904(15) 0.0188(4) Uani 1 1 d . . .
C8 C 1.1870(2) 1.2711(2) 0.85831(17) 0.0237(4) Uani 1 1 d . . .
H8 H 1.2045 1.1998 0.8363 0.028 Uiso 1 1 calc R . .
C9 C 1.3074(3) 1.3820(2) 0.89967(19) 0.0308(5) Uani 1 1 d . . .
H9 H 1.4065 1.3860 0.9059 0.037 Uiso 1 1 calc R . .
C10 C 1.2828(3) 1.4866(2) 0.93182(18) 0.0318(5) Uani 1 1 d . . .
H10 H 1.3651 1.5619 0.9593 0.038 Uiso 1 1 calc R . .
C11 C 1.1391(3) 1.4814(2) 0.92403(18) 0.0292(5) Uani 1 1 d . . .
H11 H 1.1223 1.5530 0.9461 0.035 Uiso 1 1 calc R . .
C12 C 1.0185(3) 1.37054(19) 0.88361(17) 0.0243(4) Uani 1 1 d . . .
H12 H 0.9200 1.3673 0.8795 0.029 Uiso 1 1 calc R . .
C13 C 0.8207(2) 1.14813(19) 0.66023(16) 0.0222(4) Uani 1 1 d . . .
H13A H 0.7985 1.2205 0.6845 0.027 Uiso 1 1 calc R . .
H13B H 0.9084 1.1674 0.6358 0.027 Uiso 1 1 calc R . .
C14 C 0.6859(2) 1.04878(18) 0.56581(16) 0.0228(4) Uani 1 1 d . . .
H14A H 0.5989 1.0243 0.5898 0.027 Uiso 1 1 calc R . .
H14B H 0.6586 1.0807 0.5158 0.027 Uiso 1 1 calc R . .
C15 C 0.7162(2) 0.93881(18) 0.50921(16) 0.0208(4) Uani 1 1 d . . .
H15A H 0.8140 0.9649 0.4972 0.025 Uiso 1 1 calc R . .
H15B H 0.6370 0.8875 0.4399 0.025 Uiso 1 1 calc R . .
C16 C 0.7317(2) 0.71768(18) 0.48868(15) 0.0189(4) Uani 1 1 d . . .
C17 C 0.6695(2) 0.60554(19) 0.48782(16) 0.0216(4) Uani 1 1 d . . .
H17 H 0.6151 0.5966 0.5343 0.026 Uiso 1 1 calc R . .
C18 C 0.6861(3) 0.5067(2) 0.41971(18) 0.0264(5) Uani 1 1 d . . .
H18 H 0.6430 0.4310 0.4198 0.032 Uiso 1 1 calc R . .
C19 C 0.7658(3) 0.5189(2) 0.35176(18) 0.0282(5) Uani 1 1 d . . .
H19 H 0.7780 0.4518 0.3057 0.034 Uiso 1 1 calc R . .
C20 C 0.8272(3) 0.6289(2) 0.35136(18) 0.0285(5) Uani 1 1 d . . .
H20 H 0.8805 0.6370 0.3041 0.034 Uiso 1 1 calc R . .
C21 C 0.8115(2) 0.7282(2) 0.41973(17) 0.0250(5) Uani 1 1 d . . .
H21 H 0.8555 0.8037 0.4194 0.030 Uiso 1 1 calc R . .
C22 C 0.5189(2) 0.79610(18) 0.57241(16) 0.0178(4) Uani 1 1 d . . .
C23 C 0.4750(2) 0.85259(19) 0.65634(17) 0.0217(4) Uani 1 1 d . . .
H23 H 0.5500 0.9100 0.7216 0.026 Uiso 1 1 calc R . .
C24 C 0.3243(3) 0.8268(2) 0.64663(19) 0.0294(5) Uani 1 1 d . . .
H24 H 0.2971 0.8673 0.7044 0.035 Uiso 1 1 calc R . .
C25 C 0.2135(3) 0.7417(2) 0.55212(19) 0.0287(5) Uani 1 1 d . . .
H25 H 0.1103 0.7227 0.5453 0.034 Uiso 1 1 calc R . .
C26 C 0.2546(2) 0.68458(19) 0.46791(19) 0.0262(5) Uani 1 1 d . . .
H26 H 0.1790 0.6265 0.4032 0.031 Uiso 1 1 calc R . .
C27 C 0.4057(2) 0.71155(19) 0.47725(17) 0.0218(4) Uani 1 1 d . . .
H27 H 0.4323 0.6723 0.4186 0.026 Uiso 1 1 calc R . .
C28 C 0.8825(2) 0.73030(19) 0.78667(17) 0.0228(4) Uani 1 1 d . . .
H28 H 0.9547 0.7770 0.8599 0.027 Uiso 1 1 calc R . .
C29 C 0.7359(2) 0.74538(18) 0.78817(16) 0.0206(4) Uani 1 1 d . . .
H29 H 0.6654 0.7029 0.7145 0.025 Uiso 1 1 calc R . .
C30 C 0.6617(3) 0.6911(2) 0.85302(18) 0.0278(5) Uani 1 1 d . . .
H30A H 0.5636 0.6978 0.8482 0.033 Uiso 1 1 calc R . .
H30B H 0.7261 0.7361 0.9275 0.033 Uiso 1 1 calc R . .
C31 C 0.6374(3) 0.5592(2) 0.8138(2) 0.0335(6) Uani 1 1 d . . .
H31A H 0.5934 0.5266 0.8588 0.040 Uiso 1 1 calc R . .
H31B H 0.5657 0.5129 0.7414 0.040 Uiso 1 1 calc R . .
C32 C 0.7862(3) 0.5455(2) 0.8157(2) 0.0367(6) Uani 1 1 d . . .
H32A H 0.7674 0.4595 0.7873 0.044 Uiso 1 1 calc R . .
H32B H 0.8545 0.5858 0.8890 0.044 Uiso 1 1 calc R . .
C33 C 0.8614(3) 0.5997(2) 0.75077(19) 0.0302(5) Uani 1 1 d . . .
H33A H 0.9606 0.5948 0.7576 0.036 Uiso 1 1 calc R . .
H33B H 0.7987 0.5530 0.6759 0.036 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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
N2 Ru1 N1 79.14(7) . . y
N2 Ru1 P2 98.10(5) . . y
N1 Ru1 P2 93.64(5) . . y
N2 Ru1 P1 101.44(5) . . y
N1 Ru1 P1 174.85(5) . . y
P2 Ru1 P1 91.35(2) . . y
N2 Ru1 Cl1 166.59(5) . . y
N1 Ru1 Cl1 88.16(5) . . y
P2 Ru1 Cl1 86.91(2) . . y
P1 Ru1 Cl1 90.82(2) . . y
N2 Ru1 Cl2 83.34(5) . . y
N1 Ru1 Cl2 80.50(5) . . y
P2 Ru1 Cl2 173.629(19) . . y
P1 Ru1 Cl2 94.45(2) . . y
Cl1 Ru1 Cl2 90.37(2) . . y
C1 P1 C13 105.00(11) . . y
C1 P1 C7 101.50(10) . . y
C13 P1 C7 94.71(9) . . y
C1 P1 Ru1 114.80(7) . . y
C13 P1 Ru1 116.80(7) . . y
C7 P1 Ru1 120.96(7) . . y
C15 P2 C16 101.34(10) . . y
C15 P2 C22 98.15(9) . . y
C16 P2 C22 102.28(9) . . y
C15 P2 Ru1 116.43(7) . . y
C16 P2 Ru1 114.19(7) . . y
C22 P2 Ru1 121.35(7) . . y
C28 N1 Ru1 110.59(13) . . y
C28 N1 H1A 109.5 . . y
Ru1 N1 H1A 109.5 . . y
C28 N1 H1B 109.5 . . y
Ru1 N1 H1B 109.5 . . y
H1A N1 H1B 108.1 . . y
C29 N2 Ru1 109.38(12) . . y
C29 N2 H2A 109.8 . . y
Ru1 N2 H2A 109.8 . . y
C29 N2 H2B 109.8 . . y
Ru1 N2 H2B 109.8 . . y
H2A N2 H2B 108.2 . . y
C6 C1 C2 118.5(2) . . y
C6 C1 P1 116.91(17) . . y
C2 C1 P1 124.27(19) . . y
C3 C2 C1 120.0(3) . . y
C3 C2 H2 120.0 . . y
C1 C2 H2 120.0 . . y
C4 C3 C2 120.7(3) . . y
C4 C3 H3 119.7 . . y
C2 C3 H3 119.7 . . y
C3 C4 C5 120.0(3) . . y
C3 C4 H4 120.0 . . y
C5 C4 H4 120.0 . . y
C4 C5 C6 119.9(3) . . y
C4 C5 H5 120.0 . . y
C6 C5 H5 120.0 . . y
C1 C6 C5 120.8(3) . . y
C1 C6 H6 119.6 . . y
C5 C6 H6 119.6 . . y
C8 C7 C12 118.7(2) . . y
C8 C7 P1 121.11(16) . . y
C12 C7 P1 119.47(16) . . y
C7 C8 C9 120.4(2) . . y
C7 C8 H8 119.8 . . y
C9 C8 H8 119.8 . . y
C10 C9 C8 120.2(2) . . y
C10 C9 H9 119.9 . . y
C8 C9 H9 119.9 . . y
C11 C10 C9 120.1(2) . . y
C11 C10 H10 119.9 . . y
C9 C10 H10 119.9 . . y
C10 C11 C12 119.7(2) . . y
C10 C11 H11 120.1 . . y
C12 C11 H11 120.1 . . y
C11 C12 C7 120.8(2) . . y
C11 C12 H12 119.6 . . y
C7 C12 H12 119.6 . . y
C14 C13 P1 117.76(15) . . y
C14 C13 H13A 107.9 . . y
P1 C13 H13A 107.9 . . y
C14 C13 H13B 107.9 . . y
P1 C13 H13B 107.9 . . y
H13A C13 H13B 107.2 . . y
C15 C14 C13 113.10(18) . . y
C15 C14 H14A 109.0 . . y
C13 C14 H14A 109.0 . . y
C15 C14 H14B 109.0 . . y
C13 C14 H14B 109.0 . . y
H14A C14 H14B 107.8 . . y
C14 C15 P2 112.18(14) . . y
C14 C15 H15A 109.2 . . y
P2 C15 H15A 109.2 . . y
C14 C15 H15B 109.2 . . y
P2 C15 H15B 109.2 . . y
H15A C15 H15B 107.9 . . y
C21 C16 C17 118.28(19) . . y
C21 C16 P2 120.34(16) . . y
C17 C16 P2 121.25(16) . . y
C18 C17 C16 120.9(2) . . y
C18 C17 H17 119.5 . . y
C16 C17 H17 119.5 . . y
C19 C18 C17 120.0(2) . . y
C19 C18 H18 120.0 . . y
C17 C18 H18 120.0 . . y
C20 C19 C18 119.8(2) . . y
C20 C19 H19 120.1 . . y
C18 C19 H19 120.1 . . y
C19 C20 C21 120.5(2) . . y
C19 C20 H20 119.8 . . y
C21 C20 H20 119.8 . . y
C20 C21 C16 120.6(2) . . y
C20 C21 H21 119.7 . . y
C16 C21 H21 119.7 . . y
C23 C22 C27 117.88(19) . . y
C23 C22 P2 119.25(15) . . y
C27 C22 P2 122.18(16) . . y
C24 C23 C22 121.6(2) . . y
C24 C23 H23 119.2 . . y
C22 C23 H23 119.2 . . y
C25 C24 C23 119.8(2) . . y
C25 C24 H24 120.1 . . y
C23 C24 H24 120.1 . . y
C26 C25 C24 119.6(2) . . y
C26 C25 H25 120.2 . . y
C24 C25 H25 120.2 . . y
C25 C26 C27 120.6(2) . . y
C25 C26 H26 119.7 . . y
C27 C26 H26 119.7 . . y
C26 C27 C22 120.6(2) . . y
C26 C27 H27 119.7 . . y
C22 C27 H27 119.7 . . y
N1 C28 C29 108.24(17) . . y
N1 C28 C33 113.15(18) . . y
C29 C28 C33 111.93(19) . . y
N1 C28 H28 107.8 . . y
C29 C28 H28 107.8 . . y
C33 C28 H28 107.8 . . y
N2 C29 C28 106.42(17) . . y
N2 C29 C30 113.97(17) . . y
C28 C29 C30 111.91(18) . . y
N2 C29 H29 108.1 . . y
C28 C29 H29 108.1 . . y
C30 C29 H29 108.1 . . y
C29 C30 C31 110.68(18) . . y
C29 C30 H30A 109.5 . . y
C31 C30 H30A 109.5 . . y
C29 C30 H30B 109.5 . . y
C31 C30 H30B 109.5 . . y
H30A C30 H30B 108.1 . . y
C32 C31 C30 110.7(2) . . y
C32 C31 H31A 109.5 . . y
C30 C31 H31A 109.5 . . y
C32 C31 H31B 109.5 . . y
C30 C31 H31B 109.5 . . y
H31A C31 H31B 108.1 . . y
C31 C32 C33 111.2(2) . . y
C31 C32 H32A 109.4 . . y
C33 C32 H32A 109.4 . . y
C31 C32 H32B 109.4 . . y
C33 C32 H32B 109.4 . . y
H32A C32 H32B 108.0 . . y
C28 C33 C32 111.3(2) . . y
C28 C33 H33A 109.4 . . y
C32 C33 H33A 109.4 . . y
C28 C33 H33B 109.4 . . y
C32 C33 H33B 109.4 . . y
H33A C33 H33B 108.0 . . y
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 N2 2.1410(17) . y
Ru1 N1 2.1735(17) . y
Ru1 P2 2.2533(7) . y
Ru1 P1 2.2752(6) . y
Ru1 Cl1 2.4178(6) . y
Ru1 Cl2 2.4928(8) . y
P1 C1 1.835(2) . y
P1 C13 1.839(2) . y
P1 C7 1.847(2) . y
P2 C15 1.836(2) . y
P2 C16 1.845(2) . y
P2 C22 1.849(2) . y
N1 C28 1.489(3) . y
N1 H1A 0.9200 . y
N1 H1B 0.9200 . y
N2 C29 1.490(3) . y
N2 H2A 0.9200 . y
N2 H2B 0.9200 . y
C1 C6 1.393(3) . y
C1 C2 1.398(3) . y
C2 C3 1.394(4) . y
C2 H2 0.9500 . y
C3 C4 1.374(5) . y
C3 H3 0.9500 . y
C4 C5 1.377(5) . y
C4 H4 0.9500 . y
C5 C6 1.395(3) . y
C5 H5 0.9500 . y
C6 H6 0.9500 . y
C7 C8 1.393(3) . y
C7 C12 1.400(3) . y
C8 C9 1.394(3) . y
C8 H8 0.9500 . y
C9 C10 1.388(4) . y
C9 H9 0.9500 . y
C10 C11 1.381(4) . y
C10 H10 0.9500 . y
C11 C12 1.396(3) . y
C11 H11 0.9500 . y
C12 H12 0.9500 . y
C13 C14 1.530(3) . y
C13 H13A 0.9900 . y
C13 H13B 0.9900 . y
C14 C15 1.527(3) . y
C14 H14A 0.9900 . y
C14 H14B 0.9900 . y
C15 H15A 0.9900 . y
C15 H15B 0.9900 . y
C16 C21 1.397(3) . y
C16 C17 1.399(3) . y
C17 C18 1.394(3) . y
C17 H17 0.9500 . y
C18 C19 1.387(3) . y
C18 H18 0.9500 . y
C19 C20 1.381(3) . y
C19 H19 0.9500 . y
C20 C21 1.394(3) . y
C20 H20 0.9500 . y
C21 H21 0.9500 . y
C22 C23 1.396(3) . y
C22 C27 1.402(3) . y
C23 C24 1.391(3) . y
C23 H23 0.9500 . y
C24 C25 1.389(3) . y
C24 H24 0.9500 . y
C25 C26 1.385(3) . y
C25 H25 0.9500 . y
C26 C27 1.394(3) . y
C26 H26 0.9500 . y
C27 H27 0.9500 . y
C28 C29 1.521(3) . y
C28 C33 1.526(3) . y
C28 H28 1.0000 . y
C29 C30 1.525(3) . y
C29 H29 1.0000 . y
C30 C31 1.531(3) . y
C30 H30A 0.9900 . y
C30 H30B 0.9900 . y
C31 C32 1.528(4) . y
C31 H31A 0.9900 . y
C31 H31B 0.9900 . y
C32 C33 1.530(3) . y
C32 H32A 0.9900 . y
C32 H32B 0.9900 . y
C33 H33A 0.9900 . y
C33 H33B 0.9900 . y
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A Cl2 0.92 2.58 3.4473(19) 158.2 2_777
C15 H15A Cl1 0.99 2.72 3.521(2) 138.6 2_776
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ru1 P1 C1 -6.70(9) . . . . y
P2 Ru1 P1 C1 91.84(8) . . . . y
Cl1 Ru1 P1 C1 178.77(8) . . . . y
Cl2 Ru1 P1 C1 -90.79(8) . . . . y
N2 Ru1 P1 C13 -130.25(9) . . . . y
P2 Ru1 P1 C13 -31.71(8) . . . . y
Cl1 Ru1 P1 C13 55.22(8) . . . . y
Cl2 Ru1 P1 C13 145.65(8) . . . . y
N2 Ru1 P1 C7 115.52(9) . . . . y
P2 Ru1 P1 C7 -145.94(8) . . . . y
Cl1 Ru1 P1 C7 -59.01(8) . . . . y
Cl2 Ru1 P1 C7 31.43(8) . . . . y
N2 Ru1 P2 C15 140.32(9) . . . . y
N1 Ru1 P2 C15 -140.14(9) . . . . y
P1 Ru1 P2 C15 38.56(8) . . . . y
Cl1 Ru1 P2 C15 -52.18(8) . . . . y
N2 Ru1 P2 C16 -102.04(9) . . . . y
N1 Ru1 P2 C16 -22.50(9) . . . . y
P1 Ru1 P2 C16 156.20(8) . . . . y
Cl1 Ru1 P2 C16 65.46(8) . . . . y
N2 Ru1 P2 C22 21.10(9) . . . . y
N1 Ru1 P2 C22 100.64(9) . . . . y
P1 Ru1 P2 C22 -80.66(8) . . . . y
Cl1 Ru1 P2 C22 -171.40(8) . . . . y
N2 Ru1 N1 C28 -7.72(13) . . . . y
P2 Ru1 N1 C28 -105.28(13) . . . . y
Cl1 Ru1 N1 C28 167.94(13) . . . . y
Cl2 Ru1 N1 C28 77.25(13) . . . . y
N1 Ru1 N2 C29 -22.61(13) . . . . y
P2 Ru1 N2 C29 69.57(13) . . . . y
P1 Ru1 N2 C29 162.61(12) . . . . y
Cl1 Ru1 N2 C29 -41.7(3) . . . . y
Cl2 Ru1 N2 C29 -104.17(13) . . . . y
C13 P1 C1 C6 -176.94(17) . . . . y
C7 P1 C1 C6 -78.82(19) . . . . y
Ru1 P1 C1 C6 53.42(19) . . . . y
C13 P1 C1 C2 9.8(2) . . . . y
C7 P1 C1 C2 107.9(2) . . . . y
Ru1 P1 C1 C2 -119.85(19) . . . . y
C6 C1 C2 C3 -2.8(4) . . . . y
P1 C1 C2 C3 170.4(2) . . . . y
C1 C2 C3 C4 1.3(4) . . . . y
C2 C3 C4 C5 1.3(5) . . . . y
C3 C4 C5 C6 -2.3(5) . . . . y
C2 C1 C6 C5 1.8(4) . . . . y
P1 C1 C6 C5 -171.9(2) . . . . y
C4 C5 C6 C1 0.7(4) . . . . y
C1 P1 C7 C8 149.27(18) . . . . y
C13 P1 C7 C8 -104.37(19) . . . . y
Ru1 P1 C7 C8 20.9(2) . . . . y
C1 P1 C7 C12 -40.61(19) . . . . y
C13 P1 C7 C12 65.76(18) . . . . y
Ru1 P1 C7 C12 -169.01(14) . . . . y
C12 C7 C8 C9 -1.0(3) . . . . y
P1 C7 C8 C9 169.17(17) . . . . y
C7 C8 C9 C10 -0.1(4) . . . . y
C8 C9 C10 C11 0.7(4) . . . . y
C9 C10 C11 C12 0.0(4) . . . . y
C10 C11 C12 C7 -1.1(3) . . . . y
C8 C7 C12 C11 1.7(3) . . . . y
P1 C7 C12 C11 -168.69(17) . . . . y
C1 P1 C13 C14 -79.48(19) . . . . y
C7 P1 C13 C14 177.27(17) . . . . y
Ru1 P1 C13 C14 48.97(19) . . . . y
P1 C13 C14 C15 -67.5(2) . . . . y
C13 C14 C15 P2 73.3(2) . . . . y
C16 P2 C15 C14 172.47(15) . . . . y
C22 P2 C15 C14 68.12(16) . . . . y
Ru1 P2 C15 C14 -63.03(16) . . . . y
C15 P2 C16 C21 34.34(19) . . . . y
C22 P2 C16 C21 135.39(17) . . . . y
Ru1 P2 C16 C21 -91.65(17) . . . . y
C15 P2 C16 C17 -149.71(17) . . . . y
C22 P2 C16 C17 -48.66(19) . . . . y
Ru1 P2 C16 C17 84.30(18) . . . . y
C21 C16 C17 C18 -0.2(3) . . . . y
P2 C16 C17 C18 -176.25(17) . . . . y
C16 C17 C18 C19 0.2(3) . . . . y
C17 C18 C19 C20 -0.5(4) . . . . y
C18 C19 C20 C21 0.9(4) . . . . y
C19 C20 C21 C16 -0.9(4) . . . . y
C17 C16 C21 C20 0.6(3) . . . . y
P2 C16 C21 C20 176.63(18) . . . . y
C15 P2 C22 C23 -100.37(17) . . . . y
C16 P2 C22 C23 156.07(16) . . . . y
Ru1 P2 C22 C23 27.49(19) . . . . y
C15 P2 C22 C27 69.92(18) . . . . y
C16 P2 C22 C27 -33.64(19) . . . . y
Ru1 P2 C22 C27 -162.22(14) . . . . y
C27 C22 C23 C24 -0.2(3) . . . . y
P2 C22 C23 C24 170.49(18) . . . . y
C22 C23 C24 C25 1.0(4) . . . . y
C23 C24 C25 C26 -1.0(4) . . . . y
C24 C25 C26 C27 0.2(3) . . . . y
C25 C26 C27 C22 0.6(3) . . . . y
C23 C22 C27 C26 -0.6(3) . . . . y
P2 C22 C27 C26 -171.04(16) . . . . y
Ru1 N1 C28 C29 36.06(19) . . . . y
Ru1 N1 C28 C33 160.71(15) . . . . y
Ru1 N2 C29 C28 48.40(18) . . . . y
Ru1 N2 C29 C30 172.23(15) . . . . y
N1 C28 C29 N2 -55.5(2) . . . . y
C33 C28 C29 N2 179.11(16) . . . . y
N1 C28 C29 C30 179.38(16) . . . . y
C33 C28 C29 C30 54.0(2) . . . . y
N2 C29 C30 C31 -176.19(19) . . . . y
C28 C29 C30 C31 -55.4(3) . . . . y
C29 C30 C31 C32 56.6(3) . . . . y
C30 C31 C32 C33 -56.7(3) . . . . y
N1 C28 C33 C32 -176.10(19) . . . . y
C29 C28 C33 C32 -53.5(3) . . . . y
C31 C32 C33 C28 55.0(3) . . . . y
