#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:35:09 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190192 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/08/7040849.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_7040849
loop_
_publ_author_name
'Chai, Huining'
'Wang, Qingfu'
'Liu, Tingting'
'Yu, Zhengkun'
_publ_section_title
;
 Diruthenium(ii)-NNN pincer complex catalysts for transfer hydrogenation
 of ketones.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17843
_journal_page_last               17849
_journal_paper_doi               10.1039/c6dt03620a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C50 H41 Cl N5 P2 Ru'
_chemical_formula_weight         910.34
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/cc14byfv
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-03-11 deposited with the CCDC.
2016-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.957(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9390(7)
_cell_length_b                   18.9599(7)
_cell_length_c                   20.3416(7)
_cell_measurement_reflns_used    6342
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.775
_cell_measurement_theta_min      3.241
_cell_volume                     4548.4(4)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0804
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24054
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         2.843
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1868
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.112
_platon_squeeze_details
;
;
_refine_diff_density_max         1.190
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         8041
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1421
_refine_ls_R_factor_gt           0.0887
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0659P)²+36.9640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2085
_refine_ls_wR_factor_ref         0.2302
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4770
_reflns_number_total             8041
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03620a2.cif
_cod_data_source_block           503_4_2
_cod_depositor_comments
'Adding full bibliography for 7040848--7040849.cif.'
_cod_original_cell_volume        4548.4(3)
_cod_database_code               7040849
_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. 
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ru1 Ru 0.11252(6) 0.49645(3) 0.23257(3) 0.0335(2) Uani 1 1 d . .
P1 P 0.30767(18) 0.48844(11) 0.21591(10) 0.0336(5) Uani 1 1 d . .
P2 P -0.08258(19) 0.50195(12) 0.25437(10) 0.0366(5) Uani 1 1 d . .
Cl1 Cl 0.1340(2) 0.62392(11) 0.21797(11) 0.0479(6) Uani 1 1 d . .
N1 N 0.0628(6) 0.4668(3) 0.1321(3) 0.0323(15) Uani 1 1 d . .
N2 N 0.0209(6) 0.3726(3) 0.0636(3) 0.0351(16) Uani 1 1 d . .
N3 N 0.1069(5) 0.3912(4) 0.2414(3) 0.0321(15) Uani 1 1 d . .
N4 N 0.1700(6) 0.4111(4) 0.3514(3) 0.0397(17) Uani 1 1 d . .
N5 N 0.1577(6) 0.4820(3) 0.3351(3) 0.0374(17) Uani 1 1 d . .
C1 C 0.0242(7) 0.5607(4) 0.0436(4) 0.037(2) Uani 1 1 d . .
H1 H 0.0389 0.5995 0.0715 0.044 Uiso 1 1 calc R U
C2 C 0.0330(6) 0.4919(4) 0.0673(3) 0.0257(16) Uani 1 1 d . .
C3 C 0.0083(7) 0.4325(4) 0.0248(4) 0.0314(18) Uani 1 1 d . .
C4 C 0.0522(6) 0.3965(4) 0.1257(4) 0.0291(17) Uani 1 1 d . .
C5 C 0.0785(7) 0.3521(4) 0.1853(4) 0.0338(19) Uani 1 1 d . .
C6 C 0.0764(8) 0.2788(5) 0.1895(4) 0.043(2) Uani 1 1 d . .
H6 H 0.0539 0.2512 0.1519 0.052 Uiso 1 1 calc R U
C7 C 0.1086(9) 0.2489(5) 0.2505(5) 0.050(2) Uani 1 1 d . .
H7 H 0.1056 0.2001 0.2544 0.060 Uiso 1 1 calc R U
C8 C 0.1452(9) 0.2883(4) 0.3061(5) 0.050(3) Uani 1 1 d . .
H8 H 0.1719 0.2667 0.3466 0.061 Uiso 1 1 calc R U
C9 C 0.1414(7) 0.3609(4) 0.3007(4) 0.0318(18) Uani 1 1 d . .
C10 C 0.1971(8) 0.4037(5) 0.4192(4) 0.050(2) Uani 1 1 d . .
C11 C 0.2063(8) 0.4697(5) 0.4450(4) 0.050(2) Uani 1 1 d . .
H11 H 0.2264 0.4812 0.4897 0.060 Uiso 1 1 calc R U
C12 C 0.1803(8) 0.5173(5) 0.3926(4) 0.045(2) Uani 1 1 d . .
C13 C 0.1723(11) 0.5964(5) 0.3941(5) 0.065(3) Uani 1 1 d . .
H13A H 0.2397 0.6153 0.4201 0.097 Uiso 1 1 calc R U
H13B H 0.1074 0.6099 0.4137 0.097 Uiso 1 1 calc R U
H13C H 0.1649 0.6144 0.3496 0.097 Uiso 1 1 calc R U
C14 C 0.2168(12) 0.3360(6) 0.4559(5) 0.078(4) Uani 1 1 d . .
H14A H 0.2399 0.3454 0.5024 0.118 Uiso 1 1 calc R U
H14B H 0.2752 0.3099 0.4391 0.118 Uiso 1 1 calc R U
H14C H 0.1481 0.3089 0.4499 0.118 Uiso 1 1 calc R U
C15 C 0.3733(8) 0.5548(5) 0.1684(4) 0.044(2) Uani 1 1 d . .
C16 C 0.3058(9) 0.5886(5) 0.1135(5) 0.052(3) Uani 1 1 d . .
H16 H 0.2288 0.5787 0.1031 0.063 Uiso 1 1 calc R U
C17 C 0.3556(10) 0.6361(5) 0.0763(5) 0.057(3) Uani 1 1 d . .
H17 H 0.3112 0.6588 0.0409 0.069 Uiso 1 1 calc R U
C18 C 0.4679(13) 0.6510(6) 0.0896(6) 0.074(4) Uani 1 1 d . .
H18 H 0.5003 0.6828 0.0633 0.089 Uiso 1 1 calc R U
C19 C 0.5328(10) 0.6185(6) 0.1423(7) 0.071(3) Uani 1 1 d . .
H19 H 0.6100 0.6283 0.1515 0.085 Uiso 1 1 calc R U
C20 C 0.4856(8) 0.5709(5) 0.1824(5) 0.051(2) Uani 1 1 d . .
H20 H 0.5306 0.5502 0.2187 0.061 Uiso 1 1 calc R U
C21 C 0.3362(7) 0.4083(4) 0.1709(4) 0.037(2) Uani 1 1 d . .
C22 C 0.3331(9) 0.4099(5) 0.1040(5) 0.056(3) Uani 1 1 d . .
H22 H 0.3280 0.4538 0.0832 0.068 Uiso 1 1 calc R U
C23 C 0.3368(11) 0.3513(6) 0.0650(6) 0.079(4) Uani 1 1 d . .
H23 H 0.3281 0.3547 0.0189 0.095 Uiso 1 1 calc R U
C24 C 0.3542(12) 0.2856(6) 0.0976(8) 0.091(4) Uani 1 1 d . .
H24 H 0.3648 0.2450 0.0738 0.109 Uiso 1 1 calc R U
C25 C 0.3550(11) 0.2829(5) 0.1649(6) 0.075(4) Uani 1 1 d . .
H25 H 0.3638 0.2395 0.1864 0.090 Uiso 1 1 calc R U
C26 C 0.3433(8) 0.3416(5) 0.2010(6) 0.057(3) Uani 1 1 d . .
H26 H 0.3400 0.3377 0.2462 0.069 Uiso 1 1 calc R U
C27 C 0.4064(10) 0.4894(8) 0.2934(5) 0.077(2) Uani 1 1 d . U
C28 C 0.4876(11) 0.4349(8) 0.3152(6) 0.091(3) Uani 1 1 d . U
H28 H 0.4957 0.3971 0.2872 0.109 Uiso 1 1 calc R U
C29 C 0.5548(12) 0.4379(9) 0.3783(7) 0.100(3) Uani 1 1 d . U
H29 H 0.6044 0.4018 0.3944 0.120 Uiso 1 1 calc R U
C30 C 0.5421(12) 0.4996(9) 0.4157(7) 0.100(3) Uani 1 1 d . U
H30 H 0.5859 0.5032 0.4576 0.120 Uiso 1 1 calc R U
C31 C 0.4718(11) 0.5533(9) 0.3954(6) 0.093(3) Uani 1 1 d . U
H31 H 0.4691 0.5933 0.4216 0.112 Uiso 1 1 calc R U
C32 C 0.4030(10) 0.5467(8) 0.3336(5) 0.080(2) Uani 1 1 d . U
H32 H 0.3527 0.5830 0.3192 0.097 Uiso 1 1 calc R U
C33 C -0.1012(9) 0.4420(5) 0.3205(5) 0.054(3) Uani 1 1 d . .
C34 C -0.1138(9) 0.3667(5) 0.3048(6) 0.063(3) Uani 1 1 d . .
H34 H -0.1156 0.3504 0.2615 0.076 Uiso 1 1 calc R U
C35 C -0.1230(12) 0.3199(7) 0.3573(8) 0.096(5) Uani 1 1 d . .
H35 H -0.1366 0.2723 0.3483 0.115 Uiso 1 1 calc R U
C36 C -0.1124(15) 0.3436(10) 0.4212(8) 0.122(7) Uani 1 1 d . .
H36 H -0.1172 0.3116 0.4552 0.146 Uiso 1 1 calc R U
C37 C -0.0946(13) 0.4136(9) 0.4367(7) 0.100(5) Uani 1 1 d . .
H37 H -0.0855 0.4288 0.4807 0.120 Uiso 1 1 calc R U
C38 C -0.0908(9) 0.4603(6) 0.3862(5) 0.061(3) Uani 1 1 d . .
H38 H -0.0804 0.5077 0.3971 0.073 Uiso 1 1 calc R U
C39 C -0.1462(6) 0.5837(3) 0.2874(5) 0.075(2) Uani 1 1 d G U
C40 C -0.2478(6) 0.5781(3) 0.3123(5) 0.081(2) Uani 1 1 d G U
H40 H -0.2813 0.5341 0.3152 0.097 Uiso 1 1 calc R U
C41 C -0.2994(6) 0.6382(4) 0.3330(5) 0.090(2) Uani 1 1 d G U
H41 H -0.3674 0.6344 0.3496 0.108 Uiso 1 1 calc R U
C42 C -0.2493(7) 0.7038(3) 0.3287(5) 0.095(2) Uani 1 1 d G U
H42 H -0.2838 0.7440 0.3425 0.114 Uiso 1 1 calc R U
C43 C -0.1477(7) 0.7094(3) 0.3037(5) 0.100(3) Uani 1 1 d G U
H43 H -0.1142 0.7534 0.3008 0.120 Uiso 1 1 calc R U
C44 C -0.0962(6) 0.6494(4) 0.2831(5) 0.092(2) Uani 1 1 d G U
H44 H -0.0282 0.6531 0.2664 0.110 Uiso 1 1 calc R U
C45 C -0.1931(8) 0.4808(4) 0.1872(4) 0.042(2) Uani 1 1 d . .
C46 C -0.2798(10) 0.4340(6) 0.1882(7) 0.074(3) Uani 1 1 d . .
H46 H -0.2833 0.4094 0.2274 0.089 Uiso 1 1 calc R U
C47 C -0.3616(12) 0.4213(7) 0.1347(8) 0.083(4) Uani 1 1 d . .
H47 H -0.4197 0.3896 0.1385 0.099 Uiso 1 1 calc R U
C48 C -0.3586(13) 0.4535(11) 0.0784(9) 0.111(6) Uani 1 1 d . .
H48 H -0.4138 0.4437 0.0420 0.133 Uiso 1 1 calc R U
C49 C -0.2767(13) 0.5009(11) 0.0721(6) 0.107(6) Uani 1 1 d . .
H49 H -0.2742 0.5223 0.0312 0.128 Uiso 1 1 calc R U
C50 C -0.1925(9) 0.5185(6) 0.1289(5) 0.056(3) Uani 1 1 d . .
H50 H -0.1397 0.5540 0.1263 0.068 Uiso 1 1 calc R U
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
N3 Ru1 N5 77.7(2) . .
N3 Ru1 N1 79.3(2) . .
N5 Ru1 N1 157.0(2) . .
N3 Ru1 P1 89.80(19) . .
N5 Ru1 P1 91.6(2) . .
N1 Ru1 P1 88.82(18) . .
N3 Ru1 P2 88.85(19) . .
N5 Ru1 P2 86.0(2) . .
N1 Ru1 P2 93.13(18) . .
P1 Ru1 P2 177.38(8) . .
N3 Ru1 Cl1 175.27(19) . .
N5 Ru1 Cl1 103.56(19) . .
N1 Ru1 Cl1 99.44(17) . .
P1 Ru1 Cl1 85.62(8) . .
P2 Ru1 Cl1 95.77(8) . .
C27 P1 C15 100.3(5) . .
C27 P1 C21 107.1(6) . .
C15 P1 C21 100.2(4) . .
C27 P1 Ru1 112.9(4) . .
C15 P1 Ru1 122.2(3) . .
C21 P1 Ru1 112.4(3) . .
C45 P2 C33 105.4(5) . .
C45 P2 C39 99.5(4) . .
C33 P2 C39 98.6(4) . .
C45 P2 Ru1 117.6(3) . .
C33 P2 Ru1 109.9(3) . .
C39 P2 Ru1 123.1(3) . .
C4 N1 C2 104.0(6) . .
C4 N1 Ru1 111.4(5) . .
C2 N1 Ru1 144.6(5) . .
C4 N2 C3 104.6(6) . .
C9 N3 C5 121.6(7) . .
C9 N3 Ru1 119.8(5) . .
C5 N3 Ru1 118.3(5) . .
C10 N4 N5 109.7(7) . .
C10 N4 C9 131.2(7) . .
N5 N4 C9 118.5(6) . .
C12 N5 N4 106.1(6) . .
C12 N5 Ru1 142.4(6) . .
N4 N5 Ru1 111.5(5) . .
C3 C1 C2 115.4(7) 3_565 .
C3 C1 H1 122.3 3_565 .
C2 C1 H1 122.3 . .
C1 C2 N1 130.0(7) . .
C1 C2 C3 122.3(7) . .
N1 C2 C3 107.7(6) . .
N2 C3 C1 129.7(7) . 3_565
N2 C3 C2 108.0(7) . .
C1 C3 C2 122.3(7) 3_565 .
N2 C4 N1 115.7(7) . .
N2 C4 C5 125.2(7) . .
N1 C4 C5 119.0(7) . .
N3 C5 C6 119.8(7) . .
N3 C5 C4 111.9(6) . .
C6 C5 C4 128.3(8) . .
C7 C6 C5 117.8(8) . .
C7 C6 H6 121.1 . .
C5 C6 H6 121.1 . .
C6 C7 C8 122.2(8) . .
C6 C7 H7 118.9 . .
C8 C7 H7 118.9 . .
C7 C8 C9 118.4(8) . .
C7 C8 H8 120.8 . .
C9 C8 H8 120.8 . .
N3 C9 C8 120.0(8) . .
N3 C9 N4 112.0(6) . .
C8 C9 N4 128.0(7) . .
C11 C10 N4 106.7(8) . .
C11 C10 C14 127.4(9) . .
N4 C10 C14 125.9(9) . .
C10 C11 C12 107.9(8) . .
C10 C11 H11 126.0 . .
C12 C11 H11 126.0 . .
N5 C12 C11 109.5(8) . .
N5 C12 C13 120.8(8) . .
C11 C12 C13 129.6(8) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C10 C14 H14A 109.5 . .
C10 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C10 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C20 C15 C16 118.8(8) . .
C20 C15 P1 122.0(8) . .
C16 C15 P1 119.1(7) . .
C17 C16 C15 119.2(10) . .
C17 C16 H16 120.4 . .
C15 C16 H16 120.4 . .
C18 C17 C16 121.8(11) . .
C18 C17 H17 119.1 . .
C16 C17 H17 119.1 . .
C17 C18 C19 119.1(11) . .
C17 C18 H18 120.5 . .
C19 C18 H18 120.5 . .
C18 C19 C20 121.2(11) . .
C18 C19 H19 119.4 . .
C20 C19 H19 119.4 . .
C15 C20 C19 119.8(10) . .
C15 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
C22 C21 C26 116.7(8) . .
C22 C21 P1 120.2(7) . .
C26 C21 P1 122.3(7) . .
C21 C22 C23 124.3(10) . .
C21 C22 H22 117.8 . .
C23 C22 H22 117.8 . .
C22 C23 C24 117.4(11) . .
C22 C23 H23 121.3 . .
C24 C23 H23 121.3 . .
C25 C24 C23 118.7(10) . .
C25 C24 H24 120.6 . .
C23 C24 H24 120.6 . .
C26 C25 C24 121.8(10) . .
C26 C25 H25 119.1 . .
C24 C25 H25 119.1 . .
C25 C26 C21 120.7(10) . .
C25 C26 H26 119.7 . .
C21 C26 H26 119.7 . .
C32 C27 C28 117.9(11) . .
C32 C27 P1 116.9(11) . .
C28 C27 P1 125.2(11) . .
C29 C28 C27 121.0(15) . .
C29 C28 H28 119.5 . .
C27 C28 H28 119.5 . .
C28 C29 C30 115.5(15) . .
C28 C29 H29 122.2 . .
C30 C29 H29 122.2 . .
C31 C30 C29 125.1(13) . .
C31 C30 H30 117.5 . .
C29 C30 H30 117.5 . .
C30 C31 C32 117.4(15) . .
C30 C31 H31 121.3 . .
C32 C31 H31 121.3 . .
C27 C32 C31 122.9(15) . .
C27 C32 H32 118.6 . .
C31 C32 H32 118.6 . .
C38 C33 C34 116.8(9) . .
C38 C33 P2 124.5(8) . .
C34 C33 P2 118.2(7) . .
C35 C34 C33 117.8(11) . .
C35 C34 H34 121.1 . .
C33 C34 H34 121.1 . .
C36 C35 C34 120.6(14) . .
C36 C35 H35 119.7 . .
C34 C35 H35 119.7 . .
C35 C36 C37 121.8(13) . .
C35 C36 H36 119.1 . .
C37 C36 H36 119.1 . .
C38 C37 C36 118.4(14) . .
C38 C37 H37 120.8 . .
C36 C37 H37 120.8 . .
C37 C38 C33 124.4(12) . .
C37 C38 H38 117.8 . .
C33 C38 H38 117.8 . .
C40 C39 C44 120.0 . .
C40 C39 P2 119.2(4) . .
C44 C39 P2 120.7(4) . .
C41 C40 C39 120.0 . .
C41 C40 H40 120.0 . .
C39 C40 H40 120.0 . .
C40 C41 C42 120.0 . .
C40 C41 H41 120.0 . .
C42 C41 H41 120.0 . .
C41 C42 C43 120.0 . .
C41 C42 H42 120.0 . .
C43 C42 H42 120.0 . .
C44 C43 C42 120.0 . .
C44 C43 H43 120.0 . .
C42 C43 H43 120.0 . .
C43 C44 C39 120.0 . .
C43 C44 H44 120.0 . .
C39 C44 H44 120.0 . .
C46 C45 C50 116.8(10) . .
C46 C45 P2 127.2(8) . .
C50 C45 P2 115.9(7) . .
C47 C46 C45 123.6(13) . .
C47 C46 H46 118.2 . .
C45 C46 H46 118.2 . .
C48 C47 C46 120.2(15) . .
C48 C47 H47 119.9 . .
C46 C47 H47 119.9 . .
C47 C48 C49 121.0(14) . .
C47 C48 H48 119.5 . .
C49 C48 H48 119.5 . .
C48 C49 C50 120.1(13) . .
C48 C49 H49 120.0 . .
C50 C49 H49 120.0 . .
C45 C50 C49 118.0(12) . .
C45 C50 H50 121.0 . .
C49 C50 H50 121.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N3 2.006(7) .
Ru1 N5 2.090(6) .
Ru1 N1 2.114(6) .
Ru1 P1 2.411(2) .
Ru1 P2 2.440(2) .
Ru1 Cl1 2.453(2) .
P1 C27 1.815(11) .
P1 C15 1.835(9) .
P1 C21 1.833(8) .
P2 C45 1.790(9) .
P2 C33 1.801(9) .
P2 C39 1.895(5) .
N1 C4 1.344(9) .
N1 C2 1.394(9) .
N2 C4 1.339(10) .
N2 C3 1.379(10) .
N3 C9 1.342(9) .
N3 C5 1.360(10) .
N4 C10 1.374(10) .
N4 N5 1.386(9) .
N4 C9 1.406(10) .
N5 C12 1.338(10) .
C1 C3 1.390(11) 3_565
C1 C2 1.389(10) .
C1 H1 0.9300 .
C2 C3 1.422(10) .
C3 C1 1.390(11) 3_565
C4 C5 1.468(11) .
C5 C6 1.391(11) .
C6 C7 1.365(12) .
C6 H6 0.9300 .
C7 C8 1.370(13) .
C7 H7 0.9300 .
C8 C9 1.380(11) .
C8 H8 0.9300 .
C10 C11 1.355(13) .
C10 C14 1.486(13) .
C11 C12 1.393(12) .
C11 H11 0.9300 .
C12 C13 1.502(12) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C20 1.361(13) .
C15 C16 1.424(13) .
C16 C17 1.371(13) .
C16 H16 0.9300 .
C17 C18 1.355(16) .
C17 H17 0.9300 .
C18 C19 1.368(17) .
C18 H18 0.9300 .
C19 C20 1.395(14) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.356(12) .
C21 C26 1.400(12) .
C22 C23 1.370(14) .
C22 H22 0.9300 .
C23 C24 1.411(16) .
C23 H23 0.9300 .
C24 C25 1.369(17) .
C24 H24 0.9300 .
C25 C26 1.353(14) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C32 1.365(18) .
C27 C28 1.439(19) .
C28 C29 1.404(16) .
C28 H28 0.9300 .
C29 C30 1.42(2) .
C29 H29 0.9300 .
C30 C31 1.34(2) .
C30 H30 0.9300 .
C31 C32 1.396(16) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C38 1.368(14) .
C33 C34 1.466(14) .
C34 C35 1.406(15) .
C34 H34 0.9300 .
C35 C36 1.36(2) .
C35 H35 0.9300 .
C36 C37 1.37(2) .
C36 H36 0.9300 .
C37 C38 1.362(15) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 C40 1.3900 .
C39 C44 1.3900 .
C40 C41 1.3900 .
C40 H40 0.9300 .
C41 C42 1.3900 .
C41 H41 0.9300 .
C42 C43 1.3900 .
C42 H42 0.9300 .
C43 C44 1.3900 .
C43 H43 0.9300 .
C44 H44 0.9300 .
C45 C46 1.367(14) .
C45 C50 1.387(13) .
C46 C47 1.365(17) .
C46 H46 0.9300 .
C47 C48 1.30(2) .
C47 H47 0.9300 .
C48 C49 1.35(2) .
C48 H48 0.9300 .
C49 C50 1.447(18) .
C49 H49 0.9300 .
C50 H50 0.9300 .
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
C44 H44 Cl1 0.93 2.37 3.266(6) 161.7
C13 H13C Cl1 0.96 2.65 3.580(10) 162.9
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_4
C10 N4 N5 C12 1.7(10) . .
C9 N4 N5 C12 174.4(7) . .
C10 N4 N5 Ru1 -178.6(6) . .
C9 N4 N5 Ru1 -5.9(9) . .
C3 C1 C2 N1 -179.8(7) 3_565 .
C3 C1 C2 C3 -1.3(12) 3_565 .
C4 N1 C2 C1 177.3(8) . .
Ru1 N1 C2 C1 -0.7(15) . .
C4 N1 C2 C3 -1.4(8) . .
Ru1 N1 C2 C3 -179.4(7) . .
C4 N2 C3 C1 -179.3(8) . 3_565
C4 N2 C3 C2 -0.3(8) . .
C1 C2 C3 N2 -177.7(7) . .
N1 C2 C3 N2 1.1(8) . .
C1 C2 C3 C1 1.3(13) . 3_565
N1 C2 C3 C1 -179.8(7) . 3_565
C3 N2 C4 N1 -0.7(9) . .
C3 N2 C4 C5 -178.5(7) . .
C2 N1 C4 N2 1.3(9) . .
Ru1 N1 C4 N2 -179.9(5) . .
C2 N1 C4 C5 179.3(7) . .
Ru1 N1 C4 C5 -1.9(9) . .
C9 N3 C5 C6 5.0(12) . .
Ru1 N3 C5 C6 178.5(6) . .
C9 N3 C5 C4 -175.5(7) . .
Ru1 N3 C5 C4 -2.0(9) . .
N2 C4 C5 N3 -179.6(7) . .
N1 C4 C5 N3 2.6(11) . .
N2 C4 C5 C6 -0.1(14) . .
N1 C4 C5 C6 -177.9(8) . .
N3 C5 C6 C7 -3.0(13) . .
C4 C5 C6 C7 177.6(9) . .
C5 C6 C7 C8 -1.8(15) . .
C6 C7 C8 C9 4.7(16) . .
C5 N3 C9 C8 -2.1(12) . .
Ru1 N3 C9 C8 -175.5(7) . .
C5 N3 C9 N4 177.9(7) . .
Ru1 N3 C9 N4 4.6(9) . .
C7 C8 C9 N3 -2.7(14) . .
C7 C8 C9 N4 177.2(9) . .
C10 N4 C9 N3 172.1(8) . .
N5 N4 C9 N3 1.2(10) . .
C10 N4 C9 C8 -7.8(15) . .
N5 N4 C9 C8 -178.7(8) . .
N5 N4 C10 C11 -2.5(10) . .
C9 N4 C10 C11 -174.0(9) . .
N5 N4 C10 C14 179.8(10) . .
C9 N4 C10 C14 8.3(17) . .
N4 C10 C11 C12 2.3(11) . .
C14 C10 C11 C12 179.9(11) . .
N4 N5 C12 C11 -0.3(10) . .
Ru1 N5 C12 C11 -179.8(7) . .
N4 N5 C12 C13 -178.5(9) . .
Ru1 N5 C12 C13 2.0(16) . .
C10 C11 C12 N5 -1.3(12) . .
C10 C11 C12 C13 176.8(10) . .
C27 P1 C15 C20 23.6(9) . .
C21 P1 C15 C20 -86.1(8) . .
Ru1 P1 C15 C20 149.1(6) . .
C27 P1 C15 C16 -158.8(8) . .
C21 P1 C15 C16 91.5(8) . .
Ru1 P1 C15 C16 -33.3(8) . .
C20 C15 C16 C17 0.3(14) . .
P1 C15 C16 C17 -177.4(7) . .
C15 C16 C17 C18 1.0(15) . .
C16 C17 C18 C19 -1.0(16) . .
C17 C18 C19 C20 -0.3(17) . .
C16 C15 C20 C19 -1.6(14) . .
P1 C15 C20 C19 176.0(7) . .
C18 C19 C20 C15 1.6(16) . .
C27 P1 C21 C22 -140.3(8) . .
C15 P1 C21 C22 -36.1(9) . .
Ru1 P1 C21 C22 95.1(8) . .
C27 P1 C21 C26 50.4(9) . .
C15 P1 C21 C26 154.6(8) . .
Ru1 P1 C21 C26 -74.1(8) . .
C26 C21 C22 C23 -0.2(17) . .
P1 C21 C22 C23 -170.1(10) . .
C21 C22 C23 C24 -5.3(19) . .
C22 C23 C24 C25 6(2) . .
C23 C24 C25 C26 -2(2) . .
C24 C25 C26 C21 -3.6(19) . .
C22 C21 C26 C25 4.8(15) . .
P1 C21 C26 C25 174.4(9) . .
C15 P1 C27 C32 73.1(9) . .
C21 P1 C27 C32 177.3(8) . .
Ru1 P1 C27 C32 -58.5(10) . .
C15 P1 C27 C28 -106.6(10) . .
C21 P1 C27 C28 -2.5(11) . .
Ru1 P1 C27 C28 121.8(9) . .
C32 C27 C28 C29 5.0(18) . .
P1 C27 C28 C29 -175.3(9) . .
C27 C28 C29 C30 -4.0(19) . .
C28 C29 C30 C31 0(2) . .
C29 C30 C31 C32 2(2) . .
C28 C27 C32 C31 -2.2(18) . .
P1 C27 C32 C31 178.0(9) . .
C30 C31 C32 C27 -1.3(19) . .
C45 P2 C33 C38 -138.5(9) . .
C39 P2 C33 C38 -36.1(10) . .
Ru1 P2 C33 C38 93.8(9) . .
C45 P2 C33 C34 49.7(9) . .
C39 P2 C33 C34 152.1(8) . .
Ru1 P2 C33 C34 -77.9(9) . .
C38 C33 C34 C35 4.8(16) . .
P2 C33 C34 C35 177.2(9) . .
C33 C34 C35 C36 -5(2) . .
C34 C35 C36 C37 1(2) . .
C35 C36 C37 C38 2(2) . .
C36 C37 C38 C33 -1(2) . .
C34 C33 C38 C37 -1.9(17) . .
P2 C33 C38 C37 -173.7(10) . .
C45 P2 C39 C40 62.3(6) . .
C33 P2 C39 C40 -45.1(6) . .
Ru1 P2 C39 C40 -165.7(4) . .
C45 P2 C39 C44 -113.7(6) . .
C33 P2 C39 C44 138.9(6) . .
Ru1 P2 C39 C44 18.3(6) . .
C44 C39 C40 C41 0.0 . .
P2 C39 C40 C41 -176.0(7) . .
C39 C40 C41 C42 0.0 . .
C40 C41 C42 C43 0.0 . .
C41 C42 C43 C44 0.0 . .
C42 C43 C44 C39 0.0 . .
C40 C39 C44 C43 0.0 . .
P2 C39 C44 C43 176.0(7) . .
C33 P2 C45 C46 5.9(10) . .
C39 P2 C45 C46 -95.8(9) . .
Ru1 P2 C45 C46 128.8(8) . .
C33 P2 C45 C50 -177.0(7) . .
C39 P2 C45 C50 81.3(7) . .
Ru1 P2 C45 C50 -54.1(7) . .
C50 C45 C46 C47 2.3(16) . .
P2 C45 C46 C47 179.4(9) . .
C45 C46 C47 C48 1(2) . .
C46 C47 C48 C49 -2(2) . .
C47 C48 C49 C50 -2(2) . .
C46 C45 C50 C49 -5.6(14) . .
P2 C45 C50 C49 177.0(8) . .
C48 C49 C50 C45 5.7(19) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.041 0.251 0.942 131 30 ' '
2 -0.041 0.749 0.058 131 30 ' '
3 0.079 0.260 0.551 20 2 ' '
4 0.459 0.751 0.558 131 30 ' '
5 0.541 0.249 0.442 131 30 ' '
6 0.421 0.760 0.949 20 2 ' '
7 0.579 0.240 0.051 20 2 ' '
8 0.921 0.740 0.449 20 2 ' '
