#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:29:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180081 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/27/7052791.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_7052791
loop_
_publ_author_name
'Bond, Andrew D.'
'Sanders, Jeremy K. M.'
'Stulz, Eugen'
_publ_section_title
;
 Ruthenium(ii) and rhodium(iii) porphyrin phosphine complexes: influence
 of substitution pattern on structure and electronic properties
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2691
_journal_paper_doi               10.1039/c1nj20598f
_journal_volume                  35
_journal_year                    2011
_chemical_formula_moiety         'C84 H74 N4 P2 Ru, C H Cl3'
_chemical_formula_sum            'C85 H75 Cl3 N4 P2 Ru'
_chemical_formula_weight         1421.85
_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                62.832(1)
_cell_angle_beta                 80.910(1)
_cell_angle_gamma                68.659(1)
_cell_formula_units_Z            1
_cell_length_a                   11.0429(2)
_cell_length_b                   13.5072(2)
_cell_length_c                   13.9191(3)
_cell_measurement_reflns_used    13667
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1720.36(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor, 1997)
;
_computing_publication_material  'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19763
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav Blessing (1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7847
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0231P)²+1.6041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                6551
_reflns_number_total             7847
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1nj20598f.txt
_cod_data_source_block           P2_Ru3
_cod_original_cell_volume        1720.36(5)
_cod_database_code               7052791
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 0.5000 0.5000 0.5000 0.01774(8) Uani 1 2 d S . .
P1 P 0.29611(5) 0.64941(5) 0.44184(5) 0.02042(13) Uani 1 1 d . . .
N1 N 0.41579(16) 0.39966(15) 0.63466(15) 0.0196(4) Uani 1 1 d . . .
N2 N 0.46794(16) 0.41084(15) 0.42460(15) 0.0194(4) Uani 1 1 d . . .
C1 C 0.4053(2) 0.4064(2) 0.73113(19) 0.0234(5) Uani 1 1 d . . .
C2 C 0.3506(2) 0.3202(2) 0.81137(19) 0.0269(5) Uani 1 1 d . . .
C3 C 0.3303(2) 0.2589(2) 0.76409(19) 0.0263(5) Uani 1 1 d . . .
C4 C 0.3696(2) 0.31041(19) 0.65088(18) 0.0213(5) Uani 1 1 d . . .
C5 C 0.3666(2) 0.27595(19) 0.57007(19) 0.0213(5) Uani 1 1 d . . .
C6 C 0.4102(2) 0.32417(19) 0.46382(18) 0.0207(4) Uani 1 1 d . . .
C7 C 0.4003(2) 0.2967(2) 0.37520(19) 0.0248(5) Uani 1 1 d . . .
C8 C 0.4538(2) 0.3649(2) 0.28726(19) 0.0244(5) Uani 1 1 d . . .
C9 C 0.4953(2) 0.43661(19) 0.31829(18) 0.0220(5) Uani 1 1 d . . .
C10 C 0.5535(2) 0.51909(19) 0.24925(18) 0.0231(5) Uani 1 1 d . . .
H10A H 0.5670 0.5254 0.1778 0.028 Uiso 1 1 calc R . .
C11 C 0.2856(3) 0.1530(2) 0.8247(2) 0.0386(6) Uani 1 1 d . . .
H11A H 0.2773 0.1354 0.9015 0.058 Uiso 1 1 calc R . .
H11B H 0.3493 0.0849 0.8160 0.058 Uiso 1 1 calc R . .
H11C H 0.2011 0.1702 0.7959 0.058 Uiso 1 1 calc R . .
C12 C 0.3371(3) 0.2157(2) 0.3734(2) 0.0357(6) Uani 1 1 d . . .
H12A H 0.3362 0.2252 0.2993 0.054 Uiso 1 1 calc R . .
H12B H 0.2478 0.2354 0.3994 0.054 Uiso 1 1 calc R . .
H12C H 0.3864 0.1337 0.4201 0.054 Uiso 1 1 calc R . .
C13 C 0.3323(3) 0.2989(3) 0.9280(2) 0.0417(7) Uani 1 1 d . . .
H13A H 0.2644 0.2614 0.9596 0.050 Uiso 1 1 calc R . .
H13B H 0.3016 0.3756 0.9318 0.050 Uiso 1 1 calc R . .
C14 C 0.4571(4) 0.2203(3) 0.9944(2) 0.0588(9) Uani 1 1 d . . .
H14A H 0.4397 0.2064 1.0699 0.088 Uiso 1 1 calc R . .
H14B H 0.5231 0.2592 0.9661 0.088 Uiso 1 1 calc R . .
H14C H 0.4889 0.1448 0.9898 0.088 Uiso 1 1 calc R . .
C15 C 0.4627(3) 0.3748(2) 0.1742(2) 0.0325(6) Uani 1 1 d . . .
H15A H 0.4623 0.3002 0.1774 0.039 Uiso 1 1 calc R . .
H15B H 0.5462 0.3859 0.1424 0.039 Uiso 1 1 calc R . .
C16 C 0.3515(3) 0.4768(3) 0.1014(2) 0.0459(7) Uani 1 1 d . . .
H16A H 0.3604 0.4780 0.0297 0.069 Uiso 1 1 calc R . .
H16B H 0.3541 0.5514 0.0950 0.069 Uiso 1 1 calc R . .
H16C H 0.2684 0.4666 0.1327 0.069 Uiso 1 1 calc R . .
C17 C 0.3078(2) 0.1817(2) 0.59940(19) 0.0248(5) Uani 1 1 d . . .
C18 C 0.3857(2) 0.0652(2) 0.6267(2) 0.0342(6) Uani 1 1 d . . .
H18A H 0.4776 0.0444 0.6284 0.041 Uiso 1 1 calc R . .
C19 C 0.3308(3) -0.0211(2) 0.6514(3) 0.0458(7) Uani 1 1 d . . .
H19A H 0.3851 -0.1003 0.6698 0.055 Uiso 1 1 calc R . .
C20 C 0.1974(3) 0.0081(3) 0.6493(3) 0.0475(8) Uani 1 1 d . . .
H20A H 0.1599 -0.0509 0.6658 0.057 Uiso 1 1 calc R . .
C21 C 0.1187(3) 0.1232(2) 0.6232(2) 0.0399(7) Uani 1 1 d . . .
H21A H 0.0269 0.1435 0.6220 0.048 Uiso 1 1 calc R . .
C22 C 0.1738(2) 0.2090(2) 0.5989(2) 0.0310(6) Uani 1 1 d . . .
H22A H 0.1189 0.2879 0.5816 0.037 Uiso 1 1 calc R . .
C23 C 0.1905(2) 0.63389(19) 0.36351(19) 0.0239(5) Uani 1 1 d . . .
C24 C 0.1581(3) 0.7082(2) 0.2558(2) 0.0412(7) Uani 1 1 d . . .
H24A H 0.1904 0.7724 0.2184 0.049 Uiso 1 1 calc R . .
C25 C 0.0787(3) 0.6896(3) 0.2020(3) 0.0512(8) Uani 1 1 d . . .
H25A H 0.0574 0.7409 0.1280 0.061 Uiso 1 1 calc R . .
C26 C 0.0310(3) 0.5978(2) 0.2548(2) 0.0400(7) Uani 1 1 d . . .
H26A H -0.0247 0.5865 0.2180 0.048 Uiso 1 1 calc R . .
C27 C 0.0639(2) 0.5222(2) 0.3610(2) 0.0343(6) Uani 1 1 d . . .
H27A H 0.0321 0.4577 0.3974 0.041 Uiso 1 1 calc R . .
C28 C 0.1436(2) 0.5397(2) 0.4156(2) 0.0294(5) Uani 1 1 d . . .
H28A H 0.1662 0.4868 0.4891 0.035 Uiso 1 1 calc R . .
C29 C 0.2876(2) 0.80436(19) 0.3668(2) 0.0256(5) Uani 1 1 d . . .
C30 C 0.3463(2) 0.8401(2) 0.2659(2) 0.0324(6) Uani 1 1 d . . .
H30A H 0.3915 0.7841 0.2382 0.039 Uiso 1 1 calc R . .
C31 C 0.3391(3) 0.9572(2) 0.2058(2) 0.0422(7) Uani 1 1 d . . .
H31A H 0.3794 0.9809 0.1372 0.051 Uiso 1 1 calc R . .
C32 C 0.2737(3) 1.0390(2) 0.2452(3) 0.0486(8) Uani 1 1 d . . .
H32A H 0.2681 1.1191 0.2035 0.058 Uiso 1 1 calc R . .
C33 C 0.2167(3) 1.0053(3) 0.3443(3) 0.0502(8) Uani 1 1 d . . .
H33A H 0.1721 1.0621 0.3713 0.060 Uiso 1 1 calc R . .
C34 C 0.2239(3) 0.8881(2) 0.4060(2) 0.0387(6) Uani 1 1 d . . .
H34A H 0.1850 0.8652 0.4752 0.046 Uiso 1 1 calc R . .
C35 C 0.1974(2) 0.6540(2) 0.5536(2) 0.0261(5) Uani 1 1 d . . .
C36 C 0.1476(2) 0.6580(2) 0.6356(2) 0.0284(5) Uani 1 1 d . . .
C37 C 0.0988(2) 0.6646(2) 0.7348(2) 0.0286(5) Uani 1 1 d . . .
C38 C 0.1687(3) 0.6946(3) 0.7868(2) 0.0405(7) Uani 1 1 d . . .
H38A H 0.2457 0.7117 0.7551 0.049 Uiso 1 1 calc R . .
C39 C 0.1268(3) 0.6996(3) 0.8833(3) 0.0517(8) Uani 1 1 d . . .
H39A H 0.1745 0.7205 0.9179 0.062 Uiso 1 1 calc R . .
C40 C 0.0150(3) 0.6741(3) 0.9303(2) 0.0536(8) Uani 1 1 d . . .
H40A H -0.0136 0.6769 0.9974 0.064 Uiso 1 1 calc R . .
C41 C -0.0549(3) 0.6447(3) 0.8795(2) 0.0461(7) Uani 1 1 d . . .
H41A H -0.1314 0.6270 0.9120 0.055 Uiso 1 1 calc R . .
C42 C -0.0146(3) 0.6407(2) 0.7819(2) 0.0360(6) Uani 1 1 d . . .
H42A H -0.0641 0.6218 0.7469 0.043 Uiso 1 1 calc R . .
C100 C 0.9395(6) 0.0001(6) 1.0520(5) 0.0542(18) Uani 0.50 1 d PD A -1
H100 H 0.9304 -0.0740 1.1128 0.065 Uiso 0.50 1 calc PR A -1
Cl1 Cl 1.0535(2) 0.0385(2) 1.0912(2) 0.0660(6) Uani 0.50 1 d PD A -1
Cl2 Cl 0.78784(16) 0.11020(16) 1.02741(16) 0.0656(5) Uani 0.50 1 d PD A -1
Cl3 Cl 0.9931(4) -0.0273(2) 0.9393(2) 0.0941(9) Uani 0.50 1 d PD A -1
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'
Ru Ru -1.2594 0.8363 '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'
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
N2 Ru1 N2 179.999(2) 2_666 .
N2 Ru1 N1 86.71(7) 2_666 2_666
N2 Ru1 N1 93.29(7) . 2_666
N2 Ru1 N1 93.29(7) 2_666 .
N2 Ru1 N1 86.71(7) . .
N1 Ru1 N1 179.999(2) 2_666 .
N2 Ru1 P1 88.11(5) 2_666 .
N2 Ru1 P1 91.89(5) . .
N1 Ru1 P1 89.40(5) 2_666 .
N1 Ru1 P1 90.60(5) . .
N2 Ru1 P1 91.89(5) 2_666 2_666
N2 Ru1 P1 88.11(5) . 2_666
N1 Ru1 P1 90.60(5) 2_666 2_666
N1 Ru1 P1 89.40(5) . 2_666
P1 Ru1 P1 180.0 . 2_666
C35 P1 C29 100.90(11) . .
C35 P1 C23 101.73(11) . .
C29 P1 C23 103.78(11) . .
C35 P1 Ru1 110.57(8) . .
C29 P1 Ru1 119.65(7) . .
C23 P1 Ru1 117.58(7) . .
C1 N1 C4 106.99(18) . .
C1 N1 Ru1 123.02(14) . .
C4 N1 Ru1 129.82(14) . .
C9 N2 C6 107.34(17) . .
C9 N2 Ru1 122.83(14) . .
C6 N2 Ru1 129.70(14) . .
N1 C1 C10 125.3(2) . 2_666
N1 C1 C2 110.01(19) . .
C10 C1 C2 124.6(2) 2_666 .
C3 C2 C1 107.6(2) . .
C3 C2 C13 128.1(2) . .
C1 C2 C13 124.1(2) . .
C2 C3 C4 106.7(2) . .
C2 C3 C11 123.6(2) . .
C4 C3 C11 129.5(2) . .
N1 C4 C5 123.7(2) . .
N1 C4 C3 108.68(19) . .
C5 C4 C3 127.6(2) . .
C6 C5 C4 125.8(2) . .
C6 C5 C17 117.1(2) . .
C4 C5 C17 117.0(2) . .
N2 C6 C5 124.07(19) . .
N2 C6 C7 108.43(19) . .
C5 C6 C7 127.5(2) . .
C8 C7 C6 106.98(19) . .
C8 C7 C12 123.4(2) . .
C6 C7 C12 129.5(2) . .
C7 C8 C9 107.4(2) . .
C7 C8 C15 128.3(2) . .
C9 C8 C15 124.1(2) . .
N2 C9 C10 125.7(2) . .
N2 C9 C8 109.80(19) . .
C10 C9 C8 124.5(2) . .
C1 C10 C9 129.7(2) 2_666 .
C1 C10 H10A 115.2 2_666 .
C9 C10 H10A 115.2 . .
C3 C11 H11A 109.5 . .
C3 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C3 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C7 C12 H12A 109.5 . .
C7 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C7 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C2 C13 C14 112.4(2) . .
C2 C13 H13A 109.1 . .
C14 C13 H13A 109.1 . .
C2 C13 H13B 109.1 . .
C14 C13 H13B 109.1 . .
H13A C13 H13B 107.8 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C8 C15 C16 112.7(2) . .
C8 C15 H15A 109.1 . .
C16 C15 H15A 109.1 . .
C8 C15 H15B 109.1 . .
C16 C15 H15B 109.1 . .
H15A C15 H15B 107.8 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C22 C17 C18 118.2(2) . .
C22 C17 C5 120.7(2) . .
C18 C17 C5 121.0(2) . .
C19 C18 C17 120.7(2) . .
C19 C18 H18A 119.6 . .
C17 C18 H18A 119.6 . .
C20 C19 C18 120.1(2) . .
C20 C19 H19A 119.9 . .
C18 C19 H19A 119.9 . .
C21 C20 C19 119.8(2) . .
C21 C20 H20A 120.1 . .
C19 C20 H20A 120.1 . .
C20 C21 C22 119.9(2) . .
C20 C21 H21A 120.1 . .
C22 C21 H21A 120.1 . .
C21 C22 C17 121.2(2) . .
C21 C22 H22A 119.4 . .
C17 C22 H22A 119.4 . .
C24 C23 C28 118.5(2) . .
C24 C23 P1 124.00(19) . .
C28 C23 P1 117.49(18) . .
C23 C24 C25 120.4(3) . .
C23 C24 H24A 119.8 . .
C25 C24 H24A 119.8 . .
C26 C25 C24 120.6(3) . .
C26 C25 H25A 119.7 . .
C24 C25 H25A 119.7 . .
C25 C26 C27 119.8(2) . .
C25 C26 H26A 120.1 . .
C27 C26 H26A 120.1 . .
C26 C27 C28 120.3(2) . .
C26 C27 H27A 119.9 . .
C28 C27 H27A 119.9 . .
C23 C28 C27 120.5(2) . .
C23 C28 H28A 119.7 . .
C27 C28 H28A 119.7 . .
C34 C29 C30 118.5(2) . .
C34 C29 P1 122.7(2) . .
C30 C29 P1 118.86(18) . .
C31 C30 C29 120.4(2) . .
C31 C30 H30A 119.8 . .
C29 C30 H30A 119.8 . .
C32 C31 C30 120.2(3) . .
C32 C31 H31A 119.9 . .
C30 C31 H31A 119.9 . .
C33 C32 C31 120.2(3) . .
C33 C32 H32A 119.9 . .
C31 C32 H32A 119.9 . .
C32 C33 C34 120.3(3) . .
C32 C33 H33A 119.8 . .
C34 C33 H33A 119.8 . .
C29 C34 C33 120.4(3) . .
C29 C34 H34A 119.8 . .
C33 C34 H34A 119.8 . .
C36 C35 P1 169.2(2) . .
C35 C36 C37 174.6(3) . .
C42 C37 C38 119.0(2) . .
C42 C37 C36 122.4(2) . .
C38 C37 C36 118.6(2) . .
C39 C38 C37 120.5(3) . .
C39 C38 H38A 119.8 . .
C37 C38 H38A 119.8 . .
C38 C39 C40 120.1(3) . .
C38 C39 H39A 119.9 . .
C40 C39 H39A 119.9 . .
C41 C40 C39 119.8(3) . .
C41 C40 H40A 120.1 . .
C39 C40 H40A 120.1 . .
C42 C41 C40 120.6(3) . .
C42 C41 H41A 119.7 . .
C40 C41 H41A 119.7 . .
C41 C42 C37 119.9(3) . .
C41 C42 H42A 120.0 . .
C37 C42 H42A 120.0 . .
Cl3 C100 Cl2 110.9(4) . .
Cl3 C100 Cl1 110.7(4) . .
Cl2 C100 Cl1 110.6(4) . .
Cl3 C100 H100 108.1 . .
Cl2 C100 H100 108.1 . .
Cl1 C100 H100 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N2 2.0638(17) 2_666
Ru1 N2 2.0638(17) .
Ru1 N1 2.0644(18) 2_666
Ru1 N1 2.0644(17) .
Ru1 P1 2.3610(5) .
Ru1 P1 2.3610(5) 2_666
P1 C35 1.765(2) .
P1 C29 1.836(2) .
P1 C23 1.839(2) .
N1 C1 1.371(3) .
N1 C4 1.388(3) .
N2 C9 1.366(3) .
N2 C6 1.387(3) .
C1 C10 1.385(3) 2_666
C1 C2 1.442(3) .
C2 C3 1.360(3) .
C2 C13 1.507(3) .
C3 C4 1.469(3) .
C3 C11 1.510(3) .
C4 C5 1.409(3) .
C5 C6 1.403(3) .
C5 C17 1.501(3) .
C6 C7 1.470(3) .
C7 C8 1.354(3) .
C7 C12 1.508(3) .
C8 C9 1.450(3) .
C8 C15 1.507(3) .
C9 C10 1.387(3) .
C10 C1 1.385(3) 2_666
C10 H10A 0.9500 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.524(5) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.523(4) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C22 1.389(3) .
C17 C18 1.391(3) .
C18 C19 1.387(3) .
C18 H18A 0.9500 .
C19 C20 1.381(4) .
C19 H19A 0.9500 .
C20 C21 1.380(4) .
C20 H20A 0.9500 .
C21 C22 1.384(3) .
C21 H21A 0.9500 .
C22 H22A 0.9500 .
C23 C24 1.385(3) .
C23 C28 1.390(3) .
C24 C25 1.391(4) .
C24 H24A 0.9500 .
C25 C26 1.369(4) .
C25 H25A 0.9500 .
C26 C27 1.372(4) .
C26 H26A 0.9500 .
C27 C28 1.390(3) .
C27 H27A 0.9500 .
C28 H28A 0.9500 .
C29 C34 1.391(3) .
C29 C30 1.395(3) .
C30 C31 1.388(4) .
C30 H30A 0.9500 .
C31 C32 1.375(4) .
C31 H31A 0.9500 .
C32 C33 1.366(5) .
C32 H32A 0.9500 .
C33 C34 1.392(4) .
C33 H33A 0.9500 .
C34 H34A 0.9500 .
C35 C36 1.201(3) .
C36 C37 1.431(3) .
C37 C42 1.394(3) .
C37 C38 1.398(4) .
C38 C39 1.373(4) .
C38 H38A 0.9500 .
C39 C40 1.385(4) .
C39 H39A 0.9500 .
C40 C41 1.380(4) .
C40 H40A 0.9500 .
C41 C42 1.380(4) .
C41 H41A 0.9500 .
C42 H42A 0.9500 .
C100 Cl3 1.739(6) .
C100 Cl2 1.742(6) .
C100 Cl1 1.762(6) .
C100 H100 1.0000 .
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
N2 Ru1 P1 C35 -61.99(10) 2_666 .
N2 Ru1 P1 C35 118.01(10) . .
N1 Ru1 P1 C35 -148.72(10) 2_666 .
N1 Ru1 P1 C35 31.28(10) . .
N2 Ru1 P1 C29 54.50(11) 2_666 .
N2 Ru1 P1 C29 -125.50(11) . .
N1 Ru1 P1 C29 -32.23(10) 2_666 .
N1 Ru1 P1 C29 147.77(10) . .
N2 Ru1 P1 C23 -178.16(10) 2_666 .
N2 Ru1 P1 C23 1.84(10) . .
N1 Ru1 P1 C23 95.11(10) 2_666 .
N1 Ru1 P1 C23 -84.89(10) . .
N2 Ru1 N1 C1 -2.77(17) 2_666 .
N2 Ru1 N1 C1 177.23(17) . .
P1 Ru1 N1 C1 -90.92(16) . .
P1 Ru1 N1 C1 89.08(16) 2_666 .
N2 Ru1 N1 C4 -177.44(18) 2_666 .
N2 Ru1 N1 C4 2.56(18) . .
P1 Ru1 N1 C4 94.42(17) . .
P1 Ru1 N1 C4 -85.58(17) 2_666 .
N1 Ru1 N2 C9 -3.94(17) 2_666 .
N1 Ru1 N2 C9 176.06(17) . .
P1 Ru1 N2 C9 85.57(16) . .
P1 Ru1 N2 C9 -94.43(16) 2_666 .
N1 Ru1 N2 C6 -179.20(18) 2_666 .
N1 Ru1 N2 C6 0.80(18) . .
P1 Ru1 N2 C6 -89.69(17) . .
P1 Ru1 N2 C6 90.31(17) 2_666 .
C4 N1 C1 C10 176.9(2) . 2_666
Ru1 N1 C1 C10 1.2(3) . 2_666
C4 N1 C1 C2 -0.3(2) . .
Ru1 N1 C1 C2 -176.04(14) . .
N1 C1 C2 C3 1.3(3) . .
C10 C1 C2 C3 -175.9(2) 2_666 .
N1 C1 C2 C13 176.6(2) . .
C10 C1 C2 C13 -0.7(4) 2_666 .
C1 C2 C3 C4 -1.7(3) . .
C13 C2 C3 C4 -176.7(2) . .
C1 C2 C3 C11 174.1(2) . .
C13 C2 C3 C11 -0.9(4) . .
C1 N1 C4 C5 -179.0(2) . .
Ru1 N1 C4 C5 -3.7(3) . .
C1 N1 C4 C3 -0.7(2) . .
Ru1 N1 C4 C3 174.58(14) . .
C2 C3 C4 N1 1.6(2) . .
C11 C3 C4 N1 -173.9(2) . .
C2 C3 C4 C5 179.8(2) . .
C11 C3 C4 C5 4.3(4) . .
N1 C4 C5 C6 0.9(3) . .
C3 C4 C5 C6 -177.1(2) . .
N1 C4 C5 C17 -177.19(19) . .
C3 C4 C5 C17 4.8(3) . .
C9 N2 C6 C5 -179.1(2) . .
Ru1 N2 C6 C5 -3.2(3) . .
C9 N2 C6 C7 -0.8(2) . .
Ru1 N2 C6 C7 175.02(14) . .
C4 C5 C6 N2 2.7(3) . .
C17 C5 C6 N2 -179.28(19) . .
C4 C5 C6 C7 -175.3(2) . .
C17 C5 C6 C7 2.8(3) . .
N2 C6 C7 C8 1.2(2) . .
C5 C6 C7 C8 179.3(2) . .
N2 C6 C7 C12 -175.2(2) . .
C5 C6 C7 C12 3.0(4) . .
C6 C7 C8 C9 -1.0(2) . .
C12 C7 C8 C9 175.7(2) . .
C6 C7 C8 C15 -176.9(2) . .
C12 C7 C8 C15 -0.3(4) . .
C6 N2 C9 C10 179.9(2) . .
Ru1 N2 C9 C10 3.7(3) . .
C6 N2 C9 C8 0.2(2) . .
Ru1 N2 C9 C8 -175.99(13) . .
C7 C8 C9 N2 0.5(3) . .
C15 C8 C9 N2 176.7(2) . .
C7 C8 C9 C10 -179.2(2) . .
C15 C8 C9 C10 -3.1(4) . .
N2 C9 C10 C1 -1.0(4) . 2_666
C8 C9 C10 C1 178.7(2) . 2_666
C3 C2 C13 C14 93.2(3) . .
C1 C2 C13 C14 -81.0(3) . .
C7 C8 C15 C16 94.6(3) . .
C9 C8 C15 C16 -80.7(3) . .
C6 C5 C17 C22 -97.7(3) . .
C4 C5 C17 C22 80.5(3) . .
C6 C5 C17 C18 81.6(3) . .
C4 C5 C17 C18 -100.2(3) . .
C22 C17 C18 C19 0.8(4) . .
C5 C17 C18 C19 -178.6(3) . .
C17 C18 C19 C20 -0.1(5) . .
C18 C19 C20 C21 -0.4(5) . .
C19 C20 C21 C22 0.2(5) . .
C20 C21 C22 C17 0.5(4) . .
C18 C17 C22 C21 -1.0(4) . .
C5 C17 C22 C21 178.4(2) . .
C35 P1 C23 C24 126.1(2) . .
C29 P1 C23 C24 21.6(2) . .
Ru1 P1 C23 C24 -113.0(2) . .
C35 P1 C23 C28 -55.67(19) . .
C29 P1 C23 C28 -160.13(17) . .
Ru1 P1 C23 C28 65.22(19) . .
C28 C23 C24 C25 1.1(4) . .
P1 C23 C24 C25 179.3(2) . .
C23 C24 C25 C26 0.2(5) . .
C24 C25 C26 C27 -1.3(5) . .
C25 C26 C27 C28 1.1(4) . .
C24 C23 C28 C27 -1.3(3) . .
P1 C23 C28 C27 -179.60(18) . .
C26 C27 C28 C23 0.2(4) . .
C35 P1 C29 C34 4.6(2) . .
C23 P1 C29 C34 109.6(2) . .
Ru1 P1 C29 C34 -116.9(2) . .
C35 P1 C29 C30 -174.86(19) . .
C23 P1 C29 C30 -69.8(2) . .
Ru1 P1 C29 C30 63.7(2) . .
C34 C29 C30 C31 -1.0(4) . .
P1 C29 C30 C31 178.43(19) . .
C29 C30 C31 C32 -0.1(4) . .
C30 C31 C32 C33 0.7(4) . .
C31 C32 C33 C34 -0.3(5) . .
C30 C29 C34 C33 1.4(4) . .
P1 C29 C34 C33 -178.0(2) . .
C32 C33 C34 C29 -0.8(5) . .
C29 P1 C35 C36 -75.7(12) . .
C23 P1 C35 C36 177.6(12) . .
Ru1 P1 C35 C36 51.9(12) . .
C42 C37 C38 C39 0.5(4) . .
C36 C37 C38 C39 -178.6(3) . .
C37 C38 C39 C40 0.4(5) . .
C38 C39 C40 C41 -0.5(5) . .
C39 C40 C41 C42 -0.2(5) . .
C40 C41 C42 C37 1.1(4) . .
C38 C37 C42 C41 -1.3(4) . .
C36 C37 C42 C41 177.9(2) . .
