#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:57:06 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178731 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/42/4084288.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_4084288
loop_
_publ_author_name
'Flowers, Sarah E.'
'Cossairt, Brandi M.'
_publ_section_title
;
 Mono- and Dimetalation of a Tridentate Bisimidazole-Phosphine Ligand
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4341
_journal_paper_doi               10.1021/om500592u
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C76 H92 Cl2 N8 P2 Ru2'
_chemical_formula_sum            'C76 H92 Cl2 N8 P2 Ru2'
_chemical_formula_weight         1452.56
_chemical_name_common            sef1_95b
_chemical_name_systematic
;
 sef1_95b
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2013-10-14T13:26:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 125.993(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.312(3)
_cell_length_b                   16.392(3)
_cell_length_c                   23.012(3)
_cell_measurement_reflns_used    242
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     8336(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1661
_diffrn_reflns_av_unetI/netI     0.14
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            73880
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26.62
_diffrn_reflns_theta_min         1.84
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.9751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         8588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1541
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0807P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.156
_refine_ls_wR_factor_ref         0.1805
_reflns_number_gt                4520
_reflns_number_total             8588
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            om500592u_si_001.cif
_cod_data_source_block           sef1_95b_0ma
_cod_original_cell_volume        8336(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4084288
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.7998(3) 0.0836(5) 0.3195(3) 0.053(2) Uani 1 1 d .
C2 C 0.8536(3) 0.0596(5) 0.3880(4) 0.059(2) Uani 1 1 d .
C3 C 0.8602(3) -0.0254(5) 0.3851(3) 0.0518(19) Uani 1 1 d .
C4 C 0.8125(3) -0.0561(5) 0.3153(3) 0.0455(18) Uani 1 1 d .
C5 C 0.7744(3) 0.0125(5) 0.2762(4) 0.055(2) Uani 1 1 d .
C6 C 0.7724(4) 0.1675(5) 0.3022(4) 0.073(3) Uani 1 1 d .
H6A H 0.7567 0.1784 0.3304 0.109 Uiso 1 1 calc R
H6B H 0.7392 0.1708 0.2509 0.109 Uiso 1 1 calc R
H6C H 0.8034 0.2081 0.314 0.109 Uiso 1 1 calc R
C7 C 0.8921(4) 0.1166(5) 0.4512(3) 0.080(3) Uani 1 1 d .
H7A H 0.8906 0.1716 0.4336 0.119 Uiso 1 1 calc R
H7B H 0.934 0.0971 0.4807 0.119 Uiso 1 1 calc R
H7C H 0.8765 0.1179 0.4802 0.119 Uiso 1 1 calc R
C8 C 0.9116(3) -0.0750(5) 0.4475(3) 0.058(2) Uani 1 1 d .
H8A H 0.9004 -0.0919 0.4791 0.087 Uiso 1 1 calc R
H8B H 0.9483 -0.0415 0.4746 0.087 Uiso 1 1 calc R
H8C H 0.9191 -0.1234 0.4288 0.087 Uiso 1 1 calc R
C9 C 0.7941(3) -0.1403(5) 0.2932(4) 0.056(2) Uani 1 1 d .
H9A H 0.7874 -0.1496 0.2469 0.084 Uiso 1 1 calc R
H9B H 0.7565 -0.151 0.2883 0.084 Uiso 1 1 calc R
H9C H 0.8259 -0.177 0.3294 0.084 Uiso 1 1 calc R
C10 C 0.7132(3) 0.0061(5) 0.2039(3) 0.059(2) Uani 1 1 d .
H10A H 0.7167 -0.0283 0.1717 0.089 Uiso 1 1 calc R
H10B H 0.6994 0.0607 0.183 0.089 Uiso 1 1 calc R
H10C H 0.6839 -0.0182 0.2104 0.089 Uiso 1 1 calc R
C11 C 0.9695(3) -0.0917(4) 0.3432(3) 0.0283(14) Uani 1 1 d .
C12 C 0.9376(3) -0.1640(4) 0.3272(3) 0.0358(15) Uani 1 1 d .
H12 H 0.8975 -0.1633 0.3141 0.043 Uiso 1 1 calc R
C13 C 0.9643(3) -0.2368(4) 0.3305(3) 0.0386(16) Uani 1 1 d .
C14 C 1.0247(3) -0.2373(4) 0.3518(3) 0.0366(15) Uani 1 1 d .
C15 C 1.0575(3) -0.1655(4) 0.3685(3) 0.0360(15) Uani 1 1 d .
H15 H 1.0979 -0.1656 0.3825 0.043 Uiso 1 1 calc R
C16 C 1.0285(3) -0.0938(4) 0.3637(3) 0.0318(14) Uani 1 1 d .
C17 C 1.0021(3) 0.0323(4) 0.3641(3) 0.0359(14) Uani 1 1 d .
H17 H 1.0042 0.09 0.3689 0.043 Uiso 1 1 calc R
C18 C 0.9309(3) -0.3143(4) 0.3133(4) 0.062(2) Uani 1 1 d .
H18A H 0.9282 -0.3413 0.2735 0.093 Uiso 1 1 calc R
H18B H 0.89 -0.3032 0.2993 0.093 Uiso 1 1 calc R
H18C H 0.9522 -0.35 0.3555 0.093 Uiso 1 1 calc R
C19 C 1.0546(4) -0.3183(4) 0.3582(4) 0.063(2) Uani 1 1 d .
H19A H 1.059 -0.3506 0.3969 0.095 Uiso 1 1 calc R
H19B H 1.0946 -0.3084 0.3692 0.095 Uiso 1 1 calc R
H19C H 1.0295 -0.3482 0.3128 0.095 Uiso 1 1 calc R
C20 C 0.7917(3) -0.0501(4) 0.1257(3) 0.0403(16) Uani 1 1 d .
C21 C 0.8113(3) -0.1305(4) 0.1442(3) 0.0451(17) Uani 1 1 d .
H21 H 0.85 -0.1417 0.1873 0.054 Uiso 1 1 calc R
C22 C 0.7751(4) -0.1942(4) 0.1003(4) 0.0514(19) Uani 1 1 d .
H22 H 0.7897 -0.2486 0.1122 0.062 Uiso 1 1 calc R
C23 C 0.7187(4) -0.1789(6) 0.0402(4) 0.075(3) Uani 1 1 d .
H23 H 0.693 -0.2226 0.011 0.089 Uiso 1 1 calc R
C24 C 0.6994(4) -0.1003(6) 0.0223(4) 0.077(3) Uani 1 1 d .
H24 H 0.6603 -0.0893 -0.0202 0.092 Uiso 1 1 calc R
C25 C 0.7361(3) -0.0358(5) 0.0653(3) 0.0542(19) Uani 1 1 d .
H25 H 0.7218 0.0187 0.0519 0.065 Uiso 1 1 calc R
C26 C 0.9083(3) 0.0161(4) 0.1888(3) 0.0332(15) Uani 1 1 d .
H26A H 0.9371 0.0608 0.2172 0.04 Uiso 1 1 calc R
H26B H 0.9282 -0.0355 0.2141 0.04 Uiso 1 1 calc R
C27 C 0.8975(3) 0.0136(4) 0.1142(3) 0.0364(16) Uani 1 1 d .
H27A H 0.8635 -0.0238 0.0816 0.044 Uiso 1 1 calc R
H27B H 0.8866 0.0687 0.0925 0.044 Uiso 1 1 calc R
C28 C 0.8117(3) 0.1242(4) 0.1348(3) 0.0437(17) Uani 1 1 d .
H28A H 0.8454 0.1632 0.1523 0.052 Uiso 1 1 calc R
H28B H 0.7948 0.1106 0.0844 0.052 Uiso 1 1 calc R
C29 C 0.7634(3) 0.1651(4) 0.1367(3) 0.0408(16) Uani 1 1 d .
H29A H 0.7287 0.1274 0.1168 0.049 Uiso 1 1 calc R
H29B H 0.7795 0.1767 0.1872 0.049 Uiso 1 1 calc R
C30 C 0.6896(3) 0.2553(5) 0.0304(3) 0.0461(17) Uani 1 1 d .
H30 H 0.6607 0.2138 0.0025 0.055 Uiso 1 1 calc R
C31 C 0.7343(3) 0.3705(4) 0.0648(3) 0.0411(16) Uani 1 1 d .
C32 C 0.7507(3) 0.4506(4) 0.0742(3) 0.0539(19) Uani 1 1 d .
H32 H 0.7247 0.4891 0.0379 0.065 Uiso 1 1 calc R
C33 C 0.8036(4) 0.4760(4) 0.1347(4) 0.0535(19) Uani 1 1 d .
C34 C 0.8436(3) 0.4192(4) 0.1892(3) 0.0440(16) Uani 1 1 d .
C35 C 0.8269(3) 0.3380(4) 0.1812(4) 0.0510(18) Uani 1 1 d .
H35 H 0.8525 0.2993 0.2174 0.061 Uiso 1 1 calc R
C36 C 0.7718(3) 0.3143(4) 0.1188(3) 0.0436(17) Uani 1 1 d .
C37 C 0.9044(3) 0.4461(5) 0.2572(4) 0.068(2) Uani 1 1 d .
H37A H 0.9218 0.4013 0.2921 0.103 Uiso 1 1 calc R
H37B H 0.8982 0.4935 0.2782 0.103 Uiso 1 1 calc R
H37C H 0.9321 0.4608 0.245 0.103 Uiso 1 1 calc R
C38 C 0.8209(4) 0.5653(5) 0.1478(4) 0.075(2) Uani 1 1 d .
H38A H 0.7947 0.5957 0.1028 0.113 Uiso 1 1 calc R
H38B H 0.8632 0.5714 0.1653 0.113 Uiso 1 1 calc R
H38C H 0.8158 0.5867 0.1838 0.113 Uiso 1 1 calc R
N1 N 0.9530(2) -0.0107(3) 0.3439(2) 0.0350(13) Uani 1 1 d .
N2 N 0.9514(2) -0.0141(3) 0.1228(2) 0.0339(12) Uani 1 1 d .
N3 N 0.7425(2) 0.2404(3) 0.0961(3) 0.0397(13) Uani 1 1 d .
N4 N 0.6817(3) 0.3317(4) 0.0088(3) 0.0507(15) Uani 1 1 d .
Cl1 Cl 0.90666(8) 0.17204(10) 0.31142(8) 0.0529(5) Uani 1 1 d .
Ru1 Ru 0.86445(2) 0.03604(3) 0.30278(2) 0.03957(18) Uani 1 1 d .
P1 P 0.84209(7) 0.03024(10) 0.18929(8) 0.0352(4) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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'
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'
P P 0.1023 0.0942 '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
C5 C1 C2 107.9(6) . .
C5 C1 C6 127.0(6) . .
C2 C1 C6 124.6(7) . .
C5 C1 Ru1 72.1(4) . .
C2 C1 Ru1 71.4(4) . .
C6 C1 Ru1 127.8(5) . .
C3 C2 C1 107.1(7) . .
C3 C2 C7 128.2(7) . .
C1 C2 C7 124.6(7) . .
C3 C2 Ru1 72.2(4) . .
C1 C2 Ru1 69.9(3) . .
C7 C2 Ru1 126.0(6) . .
C2 C3 C4 110.0(6) . .
C2 C3 C8 123.7(7) . .
C4 C3 C8 126.4(7) . .
C2 C3 Ru1 70.3(4) . .
C4 C3 Ru1 70.9(3) . .
C8 C3 Ru1 124.5(5) . .
C5 C4 C3 105.9(6) . .
C5 C4 C9 123.3(6) . .
C3 C4 C9 128.5(6) . .
C5 C4 Ru1 70.5(4) . .
C3 C4 Ru1 71.1(4) . .
C9 C4 Ru1 136.1(4) . .
C1 C5 C4 109.0(6) . .
C1 C5 C10 126.5(7) . .
C4 C5 C10 124.1(7) . .
C1 C5 Ru1 69.8(4) . .
C4 C5 Ru1 71.4(4) . .
C10 C5 Ru1 130.6(4) . .
C1 C6 H6A 109.5 . .
C1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C3 C8 H8A 109.5 . .
C3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 C16 119.4(5) . .
C12 C11 N1 131.0(5) . .
C16 C11 N1 109.6(5) . .
C13 C12 C11 119.7(6) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C12 C13 C14 119.7(6) . .
C12 C13 C18 120.4(6) . .
C14 C13 C18 119.9(6) . .
C15 C14 C13 121.4(6) . .
C15 C14 C19 119.4(6) . .
C13 C14 C19 119.1(6) . .
C16 C15 C14 116.8(6) . .
C16 C15 H15 121.6 . .
C14 C15 H15 121.6 . .
N2 C16 C15 130.7(6) 2_755 .
N2 C16 C11 106.4(5) 2_755 .
C15 C16 C11 123.0(6) . .
N1 C17 N2 113.6(6) . 2_755
N1 C17 H17 123.2 . .
N2 C17 H17 123.2 2_755 .
C13 C18 H18A 109.5 . .
C13 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C13 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C14 C19 H19A 109.5 . .
C14 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C14 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C25 C20 C21 118.6(6) . .
C25 C20 P1 123.9(5) . .
C21 C20 P1 117.4(5) . .
C22 C21 C20 120.6(7) . .
C22 C21 H21 119.7 . .
C20 C21 H21 119.7 . .
C23 C22 C21 120.1(7) . .
C23 C22 H22 120 . .
C21 C22 H22 120 . .
C22 C23 C24 119.2(8) . .
C22 C23 H23 120.4 . .
C24 C23 H23 120.4 . .
C23 C24 C25 121.0(8) . .
C23 C24 H24 119.5 . .
C25 C24 H24 119.5 . .
C20 C25 C24 120.4(7) . .
C20 C25 H25 119.8 . .
C24 C25 H25 119.8 . .
C27 C26 P1 117.5(4) . .
C27 C26 H26A 107.9 . .
P1 C26 H26A 107.9 . .
C27 C26 H26B 107.9 . .
P1 C26 H26B 107.9 . .
H26A C26 H26B 107.2 . .
N2 C27 C26 109.9(4) . .
N2 C27 H27A 109.7 . .
C26 C27 H27A 109.7 . .
N2 C27 H27B 109.7 . .
C26 C27 H27B 109.7 . .
H27A C27 H27B 108.2 . .
C29 C28 P1 113.8(4) . .
C29 C28 H28A 108.8 . .
P1 C28 H28A 108.8 . .
C29 C28 H28B 108.8 . .
P1 C28 H28B 108.8 . .
H28A C28 H28B 107.7 . .
N3 C29 C28 112.4(5) . .
N3 C29 H29A 109.1 . .
C28 C29 H29A 109.1 . .
N3 C29 H29B 109.1 . .
C28 C29 H29B 109.1 . .
H29A C29 H29B 107.9 . .
N4 C30 N3 114.8(6) . .
N4 C30 H30 122.6 . .
N3 C30 H30 122.6 . .
C32 C31 C36 119.5(7) . .
C32 C31 N4 130.5(6) . .
C36 C31 N4 109.9(6) . .
C33 C32 C31 120.8(6) . .
C33 C32 H32 119.6 . .
C31 C32 H32 119.6 . .
C32 C33 C34 120.4(6) . .
C32 C33 C38 121.4(7) . .
C34 C33 C38 118.1(7) . .
C35 C34 C33 119.4(6) . .
C35 C34 C37 119.2(6) . .
C33 C34 C37 121.4(6) . .
C34 C35 C36 118.6(6) . .
C34 C35 H35 120.7 . .
C36 C35 H35 120.7 . .
N3 C36 C35 132.3(6) . .
N3 C36 C31 106.5(6) . .
C35 C36 C31 121.2(7) . .
C34 C37 H37A 109.5 . .
C34 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C34 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C33 C38 H38A 109.5 . .
C33 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C33 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C17 N1 C11 104.0(5) . .
C17 N1 Ru1 127.1(4) . .
C11 N1 Ru1 127.9(4) . .
C17 N2 C16 106.5(5) 2_755 2_755
C17 N2 C27 127.2(5) 2_755 .
C16 N2 C27 124.7(5) 2_755 .
C30 N3 C36 105.3(5) . .
C30 N3 C29 128.7(6) . .
C36 N3 C29 125.9(5) . .
C30 N4 C31 103.5(6) . .
N1 Ru1 C1 150.9(2) . .
N1 Ru1 C2 112.3(2) . .
C1 Ru1 C2 38.7(2) . .
N1 Ru1 C5 147.8(3) . .
C1 Ru1 C5 38.1(3) . .
C2 Ru1 C5 63.9(3) . .
N1 Ru1 C4 110.0(2) . .
C1 Ru1 C4 64.4(3) . .
C2 Ru1 C4 64.3(3) . .
C5 Ru1 C4 38.1(2) . .
N1 Ru1 C3 94.2(2) . .
C1 Ru1 C3 63.3(3) . .
C2 Ru1 C3 37.5(3) . .
C5 Ru1 C3 62.8(2) . .
C4 Ru1 C3 38.0(2) . .
N1 Ru1 P1 87.94(12) . .
C1 Ru1 P1 121.06(18) . .
C2 Ru1 P1 159.76(19) . .
C5 Ru1 P1 99.75(17) . .
C4 Ru1 P1 110.94(16) . .
C3 Ru1 P1 147.1(2) . .
N1 Ru1 Cl1 86.27(15) . .
C1 Ru1 Cl1 93.0(2) . .
C2 Ru1 Cl1 94.1(2) . .
C5 Ru1 Cl1 125.2(2) . .
C4 Ru1 Cl1 156.36(18) . .
C3 Ru1 Cl1 127.0(2) . .
P1 Ru1 Cl1 85.91(6) . .
C26 P1 C20 100.6(3) . .
C26 P1 C28 98.8(3) . .
C20 P1 C28 103.3(3) . .
C26 P1 Ru1 114.03(18) . .
C20 P1 Ru1 120.3(2) . .
C28 P1 Ru1 116.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C5 1.422(10) .
C1 C2 1.440(9) .
C1 C6 1.504(9) .
C1 Ru1 2.163(6) .
C2 C3 1.411(10) .
C2 C7 1.515(10) .
C2 Ru1 2.183(6) .
C3 C4 1.438(9) .
C3 C8 1.525(9) .
C3 Ru1 2.207(6) .
C4 C5 1.434(9) .
C4 C9 1.455(9) .
C4 Ru1 2.204(7) .
C5 C10 1.517(9) .
C5 Ru1 2.193(7) .
C6 H6A 0.98 .
C6 H6B 0.98 .
C6 H6C 0.98 .
C7 H7A 0.98 .
C7 H7B 0.98 .
C7 H7C 0.98 .
C8 H8A 0.98 .
C8 H8B 0.98 .
C8 H8C 0.98 .
C9 H9A 0.98 .
C9 H9B 0.98 .
C9 H9C 0.98 .
C10 H10A 0.98 .
C10 H10B 0.98 .
C10 H10C 0.98 .
C11 C12 1.386(8) .
C11 C16 1.390(8) .
C11 N1 1.404(7) .
C12 C13 1.379(8) .
C12 H12 0.95 .
C13 C14 1.418(9) .
C13 C18 1.477(9) .
C14 C15 1.389(8) .
C14 C19 1.520(9) .
C15 C16 1.385(8) .
C15 H15 0.95 .
C16 N2 1.381(7) 2_755
C17 N1 1.332(7) .
C17 N2 1.356(7) 2_755
C17 H17 0.95 .
C18 H18A 0.98 .
C18 H18B 0.98 .
C18 H18C 0.98 .
C19 H19A 0.98 .
C19 H19B 0.98 .
C19 H19C 0.98 .
C20 C25 1.347(9) .
C20 C21 1.391(9) .
C20 P1 1.845(7) .
C21 C22 1.384(9) .
C21 H21 0.95 .
C22 C23 1.358(10) .
C22 H22 0.95 .
C23 C24 1.362(11) .
C23 H23 0.95 .
C24 C25 1.391(10) .
C24 H24 0.95 .
C25 H25 0.95 .
C26 C27 1.561(7) .
C26 P1 1.830(6) .
C26 H26A 0.99 .
C26 H26B 0.99 .
C27 N2 1.438(7) .
C27 H27A 0.99 .
C27 H27B 0.99 .
C28 C29 1.503(8) .
C28 P1 1.847(6) .
C28 H28A 0.99 .
C28 H28B 0.99 .
C29 N3 1.448(7) .
C29 H29A 0.99 .
C29 H29B 0.99 .
C30 N4 1.317(8) .
C30 N3 1.366(8) .
C30 H30 0.95 .
C31 C32 1.363(9) .
C31 C36 1.396(8) .
C31 N4 1.397(8) .
C32 C33 1.355(10) .
C32 H32 0.95 .
C33 C34 1.423(9) .
C33 C38 1.513(10) .
C34 C35 1.383(9) .
C34 C37 1.533(9) .
C35 C36 1.391(9) .
C35 H35 0.95 .
C36 N3 1.374(8) .
C37 H37A 0.98 .
C37 H37B 0.98 .
C37 H37C 0.98 .
C38 H38A 0.98 .
C38 H38B 0.98 .
C38 H38C 0.98 .
N1 Ru1 2.156(5) .
N2 C17 1.356(7) 2_755
N2 C16 1.381(7) 2_755
Cl1 Ru1 2.4635(19) .
Ru1 P1 2.3083(15) .
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 0.500 0.000 0.555 1016 296 ' '
2 0.000 0.500 0.239 1016 296 ' '
