#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:27:13 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179750 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/46/7004655.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_7004655
loop_
_publ_author_name
'Balof, Shawna L.'
'P'Pool, Steven J.'
'Berger, Nancy J.'
'Valente, Edward J.'
'Shiller, Alan M.'
'Schanz, Hans-Jörg'
_publ_section_title
;
 Olefin metathesis catalysts bearing a pH-responsive NHC ligand: a
 feasible approach to catalyst separation from RCM products
;
_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              5791
_journal_page_last               5799
_journal_paper_doi               10.1039/b809793c
_journal_year                    2008
_chemical_formula_moiety         'C48 H72 Cl2 N4 P1 Ru1'
_chemical_formula_sum            'C48 H71 Cl2 N4 P Ru'
_chemical_formula_weight         907.07
_chemical_name_systematic
;
?
;
_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                99.287(7)
_cell_angle_beta                 99.451(4)
_cell_angle_gamma                90.001(7)
_cell_formula_units_Z            2
_cell_length_a                   9.6949(5)
_cell_length_b                   13.969(2)
_cell_length_c                   17.5080(7)
_cell_measurement_reflns_used    14161
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.5498
_cell_measurement_theta_min      2.9589
_cell_volume                     2307.4(4)
_computing_cell_refinement       'CrysAlis (Oxford Diffraction)'
_computing_data_collection       'CrysAlis (Oxford Diffraction)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction)'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0309
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       'phi and omega 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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32061
_diffrn_reflns_theta_full        30.69
_diffrn_reflns_theta_max         30.69
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.82462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis (Oxford Diffraction)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         13966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0545P)²+0.0371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                9628
_reflns_number_total             13966
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809793c.txt
_cod_data_source_block           mc058
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004655
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
C1 C 0.7766(2) 0.15050(16) 0.23987(14) 0.0413(5) Uani 1 1 d . . .
C2 C 0.7280(3) 0.06820(17) 0.17755(17) 0.0520(6) Uani 1 1 d . . .
C3 C 0.5888(3) 0.0374(2) 0.1702(2) 0.0695(9) Uani 1 1 d . . .
H3A H 0.5338 0.0673 0.2055 0.083 Uiso 1 1 calc R . .
C4 C 0.5313(4) -0.0369(3) 0.1113(3) 0.1004(14) Uani 1 1 d . . .
H4A H 0.4380 -0.0560 0.1064 0.120 Uiso 1 1 calc R . .
C5 C 0.6128(5) -0.0819(3) 0.0604(3) 0.1181(18) Uani 1 1 d . . .
H5A H 0.5747 -0.1320 0.0209 0.142 Uiso 1 1 calc R . .
C6 C 0.7498(4) -0.0538(3) 0.0669(3) 0.1023(14) Uani 1 1 d . . .
H6A H 0.8044 -0.0853 0.0320 0.123 Uiso 1 1 calc R . .
C7 C 0.8078(3) 0.0211(2) 0.1251(2) 0.0761(9) Uani 1 1 d . . .
H7A H 0.9010 0.0399 0.1289 0.091 Uiso 1 1 calc R . .
C8 C 1.0317(2) 0.18030(14) 0.36282(12) 0.0325(4) Uani 1 1 d . . .
C9 C 1.2150(3) 0.15950(19) 0.46443(17) 0.0567(7) Uani 1 1 d . . .
H9A H 1.2360 0.1995 0.5158 0.068 Uiso 1 1 calc R . .
H9B H 1.2997 0.1286 0.4516 0.068 Uiso 1 1 calc R . .
C10 C 1.1017(3) 0.0860(2) 0.46175(18) 0.0619(8) Uani 1 1 d . . .
H10A H 1.1365 0.0206 0.4540 0.074 Uiso 1 1 calc R . .
H10B H 1.0616 0.0966 0.5095 0.074 Uiso 1 1 calc R . .
C11 C 1.2232(2) 0.30747(15) 0.40097(12) 0.0333(4) Uani 1 1 d . . .
C12 C 1.1915(2) 0.39059(16) 0.44940(13) 0.0371(5) Uani 1 1 d . . .
C13 C 1.2628(2) 0.47722(16) 0.45113(14) 0.0404(5) Uani 1 1 d . . .
H13A H 1.2388 0.5333 0.4820 0.048 Uiso 1 1 calc R . .
C14 C 1.3711(2) 0.48184(15) 0.40686(13) 0.0368(5) Uani 1 1 d . . .
C15 C 1.4066(2) 0.39559(15) 0.36378(13) 0.0372(5) Uani 1 1 d . . .
H15A H 1.4801 0.3965 0.3357 0.045 Uiso 1 1 calc R . .
C16 C 1.3364(2) 0.30785(15) 0.36101(13) 0.0356(5) Uani 1 1 d . . .
C17 C 1.0852(3) 0.3873(2) 0.50342(16) 0.0534(6) Uani 1 1 d . . .
H17A H 1.0806 0.4503 0.5342 0.064 Uiso 0.84(3) 1 calc PR . .
H17B H 1.1127 0.3409 0.5376 0.064 Uiso 0.84(3) 1 calc PR . .
H17C H 0.9951 0.3687 0.4727 0.064 Uiso 0.84(3) 1 calc PR . .
H17D H 1.0450 0.3230 0.4955 0.064 Uiso 0.16(3) 1 calc PR . .
H17E H 1.0129 0.4323 0.4921 0.064 Uiso 0.16(3) 1 calc PR . .
H17F H 1.1305 0.4046 0.5570 0.064 Uiso 0.16(3) 1 calc PR . .
C18 C 1.3902(2) 0.21678(17) 0.31850(16) 0.0489(6) Uani 1 1 d . . .
H18A H 1.4712 0.2325 0.2975 0.059 Uiso 0.51(3) 1 calc PR . .
H18B H 1.3188 0.1877 0.2764 0.059 Uiso 0.51(3) 1 calc PR . .
H18C H 1.4148 0.1720 0.3544 0.059 Uiso 0.51(3) 1 calc PR . .
H18D H 1.3320 0.1623 0.3214 0.059 Uiso 0.49(3) 1 calc PR . .
H18E H 1.4844 0.2071 0.3425 0.059 Uiso 0.49(3) 1 calc PR . .
H18F H 1.3884 0.2229 0.2645 0.059 Uiso 0.49(3) 1 calc PR . .
C19 C 1.5573(3) 0.56899(19) 0.36620(17) 0.0545(6) Uani 1 1 d . . .
H19A H 1.5941 0.6341 0.3727 0.065 Uiso 1 1 calc R . .
H19B H 1.5257 0.5456 0.3114 0.065 Uiso 1 1 calc R . .
H19C H 1.6291 0.5280 0.3863 0.065 Uiso 1 1 calc R . .
C20 C 1.4136(3) 0.65620(17) 0.45648(17) 0.0554(7) Uani 1 1 d . . .
H20A H 1.4728 0.7075 0.4485 0.067 Uiso 1 1 calc R . .
H20B H 1.4320 0.6483 0.5107 0.067 Uiso 1 1 calc R . .
H20C H 1.3174 0.6721 0.4426 0.067 Uiso 1 1 calc R . .
C21 C 0.8823(2) 0.03586(15) 0.36729(15) 0.0408(5) Uani 1 1 d . . .
C22 C 0.7600(2) 0.05113(16) 0.39837(15) 0.0457(6) Uani 1 1 d . . .
C23 C 0.6507(3) -0.0166(2) 0.37402(19) 0.0584(7) Uani 1 1 d . . .
H23A H 0.5682 -0.0059 0.3943 0.070 Uiso 1 1 calc R . .
C24 C 0.6608(3) -0.09974(19) 0.32036(19) 0.0614(8) Uani 1 1 d . . .
C25 C 0.7873(3) -0.11472(17) 0.29347(18) 0.0573(7) Uani 1 1 d . . .
H25A H 0.7976 -0.1713 0.2590 0.069 Uiso 1 1 calc R . .
C26 C 0.8988(3) -0.04854(17) 0.31613(16) 0.0493(6) Uani 1 1 d . . .
C27 C 0.7435(3) 0.1388(2) 0.45734(18) 0.0613(7) Uani 1 1 d . . .
H27A H 0.6522 0.1370 0.4716 0.074 Uiso 0.69(3) 1 calc PR . .
H27B H 0.7545 0.1963 0.4351 0.074 Uiso 0.69(3) 1 calc PR . .
H27C H 0.8133 0.1395 0.5032 0.074 Uiso 0.69(3) 1 calc PR . .
H27D H 0.8278 0.1782 0.4683 0.074 Uiso 0.31(3) 1 calc PR . .
H27E H 0.7255 0.1189 0.5048 0.074 Uiso 0.31(3) 1 calc PR . .
H27F H 0.6667 0.1757 0.4367 0.074 Uiso 0.31(3) 1 calc PR . .
C28 C 1.0320(3) -0.0667(2) 0.2850(2) 0.0733(9) Uani 1 1 d . . .
H28A H 1.0243 -0.1276 0.2500 0.088 Uiso 0.74(3) 1 calc PR . .
H28B H 1.1073 -0.0686 0.3277 0.088 Uiso 0.74(3) 1 calc PR . .
H28C H 1.0502 -0.0155 0.2571 0.088 Uiso 0.74(3) 1 calc PR . .
H28D H 1.0970 -0.0136 0.3065 0.088 Uiso 0.26(3) 1 calc PR . .
H28E H 1.0139 -0.0725 0.2288 0.088 Uiso 0.26(3) 1 calc PR . .
H28F H 1.0710 -0.1256 0.2994 0.088 Uiso 0.26(3) 1 calc PR . .
C29 C 0.4128(4) -0.1386(4) 0.3083(3) 0.134(2) Uani 1 1 d . . .
H29A H 0.3480 -0.1923 0.2887 0.161 Uiso 1 1 calc R . .
H29B H 0.3851 -0.0853 0.2812 0.161 Uiso 1 1 calc R . .
H29C H 0.4132 -0.1190 0.3635 0.161 Uiso 1 1 calc R . .
C30 C 0.5573(4) -0.2447(3) 0.2308(3) 0.1192(19) Uani 1 1 d . . .
H30A H 0.4741 -0.2851 0.2210 0.143 Uiso 1 1 calc R . .
H30B H 0.6375 -0.2829 0.2438 0.143 Uiso 1 1 calc R . .
H30C H 0.5655 -0.2176 0.1846 0.143 Uiso 1 1 calc R . .
C31 C 0.8998(2) 0.30041(17) 0.07429(14) 0.0436(5) Uani 1 1 d . . .
H31A H 0.9874 0.2669 0.0868 0.052 Uiso 1 1 calc R . .
C32 C 0.8016(3) 0.2217(2) 0.02258(17) 0.0635(7) Uani 1 1 d . . .
H32A H 0.7800 0.1738 0.0536 0.076 Uiso 1 1 calc R . .
H32B H 0.7147 0.2504 0.0025 0.076 Uiso 1 1 calc R . .
C33 C 0.8687(4) 0.1730(3) -0.0453(2) 0.0956(13) Uani 1 1 d . . .
H33A H 0.8036 0.1252 -0.0788 0.115 Uiso 1 1 calc R . .
H33B H 0.9511 0.1395 -0.0253 0.115 Uiso 1 1 calc R . .
C34 C 0.9101(4) 0.2465(3) -0.09315(19) 0.0980(13) Uani 1 1 d . . .
H34A H 0.9580 0.2139 -0.1341 0.118 Uiso 1 1 calc R . .
H34B H 0.8265 0.2747 -0.1181 0.118 Uiso 1 1 calc R . .
C35 C 1.0032(3) 0.3252(2) -0.04301(18) 0.0713(8) Uani 1 1 d . . .
H35A H 1.0232 0.3728 -0.0747 0.086 Uiso 1 1 calc R . .
H35B H 1.0911 0.2979 -0.0228 0.086 Uiso 1 1 calc R . .
C36 C 0.9371(3) 0.3748(2) 0.02508(16) 0.0554(6) Uani 1 1 d . . .
H36A H 0.8532 0.4069 0.0052 0.066 Uiso 1 1 calc R . .
H36B H 1.0018 0.4236 0.0577 0.066 Uiso 1 1 calc R . .
C37 C 0.6618(2) 0.37805(16) 0.15877(14) 0.0389(5) Uani 1 1 d . . .
H37A H 0.6469 0.4107 0.2105 0.047 Uiso 1 1 calc R . .
C38 C 0.5538(2) 0.29321(18) 0.13553(16) 0.0482(6) Uani 1 1 d . . .
H38A H 0.5625 0.2585 0.0840 0.058 Uiso 1 1 calc R . .
H38B H 0.5721 0.2484 0.1727 0.058 Uiso 1 1 calc R . .
C39 C 0.4053(2) 0.3304(2) 0.13444(18) 0.0577(7) Uani 1 1 d . . .
H39A H 0.3388 0.2764 0.1167 0.069 Uiso 1 1 calc R . .
H39B H 0.3939 0.3588 0.1873 0.069 Uiso 1 1 calc R . .
C40 C 0.3747(3) 0.4056(2) 0.08092(17) 0.0619(7) Uani 1 1 d . . .
H40A H 0.3783 0.3760 0.0272 0.074 Uiso 1 1 calc R . .
H40B H 0.2814 0.4296 0.0831 0.074 Uiso 1 1 calc R . .
C41 C 0.4804(2) 0.4891(2) 0.10563(17) 0.0569(7) Uani 1 1 d . . .
H41A H 0.4734 0.5208 0.1583 0.068 Uiso 1 1 calc R . .
H41B H 0.4602 0.5364 0.0706 0.068 Uiso 1 1 calc R . .
C42 C 0.6280(2) 0.45311(19) 0.10355(15) 0.0477(6) Uani 1 1 d . . .
H42A H 0.6945 0.5074 0.1196 0.057 Uiso 1 1 calc R . .
H42B H 0.6363 0.4238 0.0504 0.057 Uiso 1 1 calc R . .
C43 C 0.9389(2) 0.46169(15) 0.20287(13) 0.0364(5) Uani 1 1 d . . .
H43A H 0.9273 0.4936 0.1564 0.044 Uiso 1 1 calc R . .
C44 C 0.8863(3) 0.53177(16) 0.26679(14) 0.0438(5) Uani 1 1 d . . .
H44A H 0.9042 0.5066 0.3159 0.053 Uiso 1 1 calc R . .
H44B H 0.7861 0.5386 0.2529 0.053 Uiso 1 1 calc R . .
C45 C 0.9599(3) 0.63009(17) 0.27657(17) 0.0543(6) Uani 1 1 d . . .
H45A H 0.9360 0.6570 0.2285 0.065 Uiso 1 1 calc R . .
H45B H 0.9278 0.6740 0.3185 0.065 Uiso 1 1 calc R . .
C46 C 1.1177(3) 0.6221(2) 0.29557(19) 0.0643(8) Uani 1 1 d . . .
H46A H 1.1615 0.6848 0.2963 0.077 Uiso 1 1 calc R . .
H46B H 1.1424 0.6049 0.3475 0.077 Uiso 1 1 calc R . .
C47 C 1.1730(2) 0.5481(2) 0.23749(19) 0.0586(7) Uani 1 1 d . . .
H47A H 1.2719 0.5404 0.2552 0.070 Uiso 1 1 calc R . .
H47B H 1.1628 0.5709 0.1874 0.070 Uiso 1 1 calc R . .
C48 C 1.0968(2) 0.45003(17) 0.22649(16) 0.0453(5) Uani 1 1 d . . .
H48A H 1.1149 0.4236 0.2750 0.054 Uiso 1 1 calc R . .
H48B H 1.1314 0.4051 0.1861 0.054 Uiso 1 1 calc R . .
N1 N 0.99897(18) 0.10286(13) 0.39372(12) 0.0422(4) Uani 1 1 d . . .
N2 N 1.15511(18) 0.21701(13) 0.40458(11) 0.0385(4) Uani 1 1 d . . .
N3 N 1.4415(2) 0.56779(14) 0.40839(13) 0.0494(5) Uani 1 1 d . . .
N4 N 0.5493(3) -0.1669(2) 0.2957(2) 0.0976(11) Uani 1 1 d . . .
P1 P 0.84728(5) 0.34205(4) 0.17164(3) 0.03193(12) Uani 1 1 d . . .
Cl1 Cl 0.78769(6) 0.33616(4) 0.35259(3) 0.04193(13) Uani 1 1 d . . .
Cl2 Cl 1.08946(6) 0.16289(5) 0.19282(4) 0.05101(15) Uani 1 1 d . . .
Ru Ru 0.923998(16) 0.237312(11) 0.268604(10) 0.03162(6) Uani 1 1 d . . .
H1A H 0.707(2) 0.1680(16) 0.2700(13) 0.034(6) Uiso 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 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1020 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2590 0.8360 '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
C2 C1 Ru 138.6(2) . . ?
C7 C2 C3 118.0(3) . . ?
C7 C2 C1 125.4(2) . . ?
C3 C2 C1 116.6(3) . . ?
C4 C3 C2 121.1(4) . . ?
C5 C4 C3 119.5(4) . . ?
C4 C5 C6 120.6(3) . . ?
C5 C6 C7 120.4(4) . . ?
C2 C7 C6 120.5(3) . . ?
N1 C8 N2 106.79(16) . . ?
N1 C8 Ru 129.47(15) . . ?
N2 C8 Ru 123.74(14) . . ?
N2 C9 C10 103.17(18) . . ?
N1 C10 C9 102.87(18) . . ?
C12 C11 C16 120.45(19) . . ?
C12 C11 N2 118.47(19) . . ?
C16 C11 N2 120.01(19) . . ?
C13 C12 C11 119.6(2) . . ?
C13 C12 C17 119.2(2) . . ?
C11 C12 C17 121.1(2) . . ?
C12 C13 C14 121.2(2) . . ?
N3 C14 C15 121.5(2) . . ?
N3 C14 C13 121.2(2) . . ?
C15 C14 C13 117.29(19) . . ?
C14 C15 C16 122.5(2) . . ?
C15 C16 C11 118.5(2) . . ?
C15 C16 C18 118.6(2) . . ?
C11 C16 C18 122.79(19) . . ?
C22 C21 C26 120.7(2) . . ?
C22 C21 N1 120.2(2) . . ?
C26 C21 N1 118.8(2) . . ?
C21 C22 C23 119.0(3) . . ?
C21 C22 C27 121.5(2) . . ?
C23 C22 C27 119.5(2) . . ?
C24 C23 C22 122.0(2) . . ?
C23 C24 C25 117.3(2) . . ?
C23 C24 N4 121.4(3) . . ?
C25 C24 N4 121.3(3) . . ?
C26 C25 C24 122.5(3) . . ?
C25 C26 C21 118.4(2) . . ?
C25 C26 C28 120.8(3) . . ?
C21 C26 C28 120.8(2) . . ?
C32 C31 C36 109.7(2) . . ?
C32 C31 P1 113.20(17) . . ?
C36 C31 P1 120.03(18) . . ?
C33 C32 C31 110.4(2) . . ?
C32 C33 C34 111.2(3) . . ?
C35 C34 C33 111.4(3) . . ?
C34 C35 C36 111.7(3) . . ?
C35 C36 C31 110.3(2) . . ?
C42 C37 C38 110.01(18) . . ?
C42 C37 P1 113.86(15) . . ?
C38 C37 P1 115.06(15) . . ?
C39 C38 C37 110.7(2) . . ?
C40 C39 C38 111.5(2) . . ?
C41 C40 C39 110.4(2) . . ?
C40 C41 C42 110.6(2) . . ?
C41 C42 C37 110.22(19) . . ?
C44 C43 C48 109.06(19) . . ?
C44 C43 P1 117.29(15) . . ?
C48 C43 P1 111.02(15) . . ?
C43 C44 C45 109.7(2) . . ?
C46 C45 C44 111.4(2) . . ?
C47 C46 C45 112.3(2) . . ?
C46 C47 C48 112.0(2) . . ?
C47 C48 C43 110.03(19) . . ?
C8 N1 C21 128.39(18) . . ?
C8 N1 C10 113.36(17) . . ?
C21 N1 C10 118.21(17) . . ?
C8 N2 C11 127.41(16) . . ?
C8 N2 C9 113.24(17) . . ?
C11 N2 C9 119.08(17) . . ?
C14 N3 C20 122.6(2) . . ?
C14 N3 C19 119.8(2) . . ?
C20 N3 C19 117.3(2) . . ?
C24 N4 C29 119.2(3) . . ?
C24 N4 C30 119.0(3) . . ?
C29 N4 C30 116.5(3) . . ?
C43 P1 C37 101.24(10) . . ?
C43 P1 C31 102.36(10) . . ?
C37 P1 C31 110.17(11) . . ?
C43 P1 Ru 109.37(7) . . ?
C37 P1 Ru 117.88(7) . . ?
C31 P1 Ru 113.88(8) . . ?
C1 Ru C8 99.49(9) . . ?
C1 Ru Cl2 101.78(8) . . ?
C8 Ru Cl2 87.52(6) . . ?
C1 Ru Cl1 88.56(8) . . ?
C8 Ru Cl1 91.45(6) . . ?
Cl2 Ru Cl1 169.64(2) . . ?
C1 Ru P1 96.83(7) . . ?
C8 Ru P1 163.50(6) . . ?
Cl2 Ru P1 91.46(2) . . ?
Cl1 Ru P1 86.60(2) . . ?
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
C1 C2 1.470(3) . ?
C1 Ru 1.826(2) . ?
C2 C7 1.383(4) . ?
C2 C3 1.396(4) . ?
C3 C4 1.386(5) . ?
C4 C5 1.365(6) . ?
C5 C6 1.366(6) . ?
C6 C7 1.385(4) . ?
C8 N1 1.345(3) . ?
C8 N2 1.349(3) . ?
C8 Ru 2.0746(19) . ?
C9 N2 1.467(3) . ?
C9 C10 1.493(3) . ?
C10 N1 1.472(3) . ?
C11 C12 1.389(3) . ?
C11 C16 1.395(3) . ?
C11 N2 1.441(3) . ?
C12 C13 1.387(3) . ?
C12 C17 1.514(3) . ?
C13 C14 1.411(3) . ?
C14 N3 1.375(3) . ?
C14 C15 1.390(3) . ?
C15 C16 1.392(3) . ?
C16 C18 1.506(3) . ?
C19 N3 1.443(3) . ?
C20 N3 1.430(3) . ?
C21 C22 1.386(3) . ?
C21 C26 1.387(3) . ?
C21 N1 1.435(3) . ?
C22 C23 1.386(3) . ?
C22 C27 1.496(4) . ?
C23 C24 1.385(4) . ?
C24 C25 1.389(4) . ?
C24 N4 1.396(3) . ?
C25 C26 1.386(3) . ?
C26 C28 1.489(4) . ?
C29 N4 1.423(5) . ?
C30 N4 1.452(5) . ?
C31 C32 1.526(3) . ?
C31 C36 1.531(3) . ?
C31 P1 1.862(2) . ?
C32 C33 1.515(4) . ?
C33 C34 1.518(5) . ?
C34 C35 1.490(4) . ?
C35 C36 1.516(4) . ?
C37 C42 1.538(3) . ?
C37 C38 1.540(3) . ?
C37 P1 1.855(2) . ?
C38 C39 1.529(3) . ?
C39 C40 1.515(4) . ?
C40 C41 1.513(4) . ?
C41 C42 1.521(3) . ?
C43 C44 1.518(3) . ?
C43 C48 1.535(3) . ?
C43 P1 1.851(2) . ?
C44 C45 1.520(3) . ?
C45 C46 1.519(4) . ?
C46 C47 1.493(4) . ?
C47 C48 1.526(3) . ?
P1 Ru 2.4419(6) . ?
Cl1 Ru 2.4080(6) . ?
Cl2 Ru 2.3809(6) . ?
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
Ru C1 C2 C7 12.9(4) . . . . ?
Ru C1 C2 C3 -165.4(2) . . . . ?
C7 C2 C3 C4 -1.2(4) . . . . ?
C1 C2 C3 C4 177.3(3) . . . . ?
C2 C3 C4 C5 1.1(6) . . . . ?
C3 C4 C5 C6 -0.4(7) . . . . ?
C4 C5 C6 C7 -0.4(7) . . . . ?
C3 C2 C7 C6 0.4(5) . . . . ?
C1 C2 C7 C6 -177.9(3) . . . . ?
C5 C6 C7 C2 0.3(6) . . . . ?
N2 C9 C10 N1 7.1(3) . . . . ?
C16 C11 C12 C13 7.3(3) . . . . ?
N2 C11 C12 C13 175.47(18) . . . . ?
C16 C11 C12 C17 -169.7(2) . . . . ?
N2 C11 C12 C17 -1.5(3) . . . . ?
C11 C12 C13 C14 -2.5(3) . . . . ?
C17 C12 C13 C14 174.5(2) . . . . ?
C12 C13 C14 N3 179.8(2) . . . . ?
C12 C13 C14 C15 -2.2(3) . . . . ?
N3 C14 C15 C16 -179.6(2) . . . . ?
C13 C14 C15 C16 2.4(3) . . . . ?
C14 C15 C16 C11 2.2(3) . . . . ?
C14 C15 C16 C18 -174.8(2) . . . . ?
C12 C11 C16 C15 -7.1(3) . . . . ?
N2 C11 C16 C15 -175.09(18) . . . . ?
C12 C11 C16 C18 169.8(2) . . . . ?
N2 C11 C16 C18 1.7(3) . . . . ?
C26 C21 C22 C23 -3.8(3) . . . . ?
N1 C21 C22 C23 -177.6(2) . . . . ?
C26 C21 C22 C27 176.2(2) . . . . ?
N1 C21 C22 C27 2.5(3) . . . . ?
C21 C22 C23 C24 0.9(4) . . . . ?
C27 C22 C23 C24 -179.1(2) . . . . ?
C22 C23 C24 C25 2.1(4) . . . . ?
C22 C23 C24 N4 -179.3(3) . . . . ?
C23 C24 C25 C26 -2.4(4) . . . . ?
N4 C24 C25 C26 179.0(3) . . . . ?
C24 C25 C26 C21 -0.3(4) . . . . ?
C24 C25 C26 C28 -179.1(3) . . . . ?
C22 C21 C26 C25 3.5(4) . . . . ?
N1 C21 C26 C25 177.4(2) . . . . ?
C22 C21 C26 C28 -177.8(2) . . . . ?
N1 C21 C26 C28 -3.9(4) . . . . ?
C36 C31 C32 C33 57.7(3) . . . . ?
P1 C31 C32 C33 -165.2(2) . . . . ?
C31 C32 C33 C34 -56.7(4) . . . . ?
C32 C33 C34 C35 55.5(5) . . . . ?
C33 C34 C35 C36 -55.6(4) . . . . ?
C34 C35 C36 C31 56.9(4) . . . . ?
C32 C31 C36 C35 -57.5(3) . . . . ?
P1 C31 C36 C35 168.83(19) . . . . ?
C42 C37 C38 C39 -55.4(3) . . . . ?
P1 C37 C38 C39 174.41(18) . . . . ?
C37 C38 C39 C40 55.6(3) . . . . ?
C38 C39 C40 C41 -57.0(3) . . . . ?
C39 C40 C41 C42 58.6(3) . . . . ?
C40 C41 C42 C37 -59.2(3) . . . . ?
C38 C37 C42 C41 57.3(3) . . . . ?
P1 C37 C42 C41 -171.85(18) . . . . ?
C48 C43 C44 C45 60.6(2) . . . . ?
P1 C43 C44 C45 -172.16(16) . . . . ?
C43 C44 C45 C46 -57.4(3) . . . . ?
C44 C45 C46 C47 53.3(3) . . . . ?
C45 C46 C47 C48 -52.5(3) . . . . ?
C46 C47 C48 C43 55.7(3) . . . . ?
C44 C43 C48 C47 -59.6(3) . . . . ?
P1 C43 C48 C47 169.69(18) . . . . ?
N2 C8 N1 C21 -176.1(2) . . . . ?
Ru C8 N1 C21 2.9(4) . . . . ?
N2 C8 N1 C10 1.8(3) . . . . ?
Ru C8 N1 C10 -179.21(19) . . . . ?
C22 C21 N1 C8 -93.1(3) . . . . ?
C26 C21 N1 C8 93.0(3) . . . . ?
C22 C21 N1 C10 89.1(3) . . . . ?
C26 C21 N1 C10 -84.8(3) . . . . ?
C9 C10 N1 C8 -5.9(3) . . . . ?
C9 C10 N1 C21 172.2(2) . . . . ?
N1 C8 N2 C11 -170.6(2) . . . . ?
Ru C8 N2 C11 10.3(3) . . . . ?
N1 C8 N2 C9 3.4(3) . . . . ?
Ru C8 N2 C9 -175.69(18) . . . . ?
C12 C11 N2 C8 88.6(3) . . . . ?
C16 C11 N2 C8 -103.2(3) . . . . ?
C12 C11 N2 C9 -85.1(3) . . . . ?
C16 C11 N2 C9 83.2(3) . . . . ?
C10 C9 N2 C8 -6.9(3) . . . . ?
C10 C9 N2 C11 167.7(2) . . . . ?
C15 C14 N3 C20 -175.5(2) . . . . ?
C13 C14 N3 C20 2.4(3) . . . . ?
C15 C14 N3 C19 -1.6(3) . . . . ?
C13 C14 N3 C19 176.3(2) . . . . ?
C23 C24 N4 C29 17.2(5) . . . . ?
C25 C24 N4 C29 -164.3(4) . . . . ?
C23 C24 N4 C30 170.6(3) . . . . ?
C25 C24 N4 C30 -10.8(5) . . . . ?
C44 C43 P1 C37 47.25(18) . . . . ?
C48 C43 P1 C37 173.55(16) . . . . ?
C44 C43 P1 C31 161.05(17) . . . . ?
C48 C43 P1 C31 -72.66(18) . . . . ?
C44 C43 P1 Ru -77.87(16) . . . . ?
C48 C43 P1 Ru 48.43(17) . . . . ?
C42 C37 P1 C43 54.1(2) . . . . ?
C38 C37 P1 C43 -177.55(17) . . . . ?
C42 C37 P1 C31 -53.6(2) . . . . ?
C38 C37 P1 C31 74.66(19) . . . . ?
C42 C37 P1 Ru 173.34(15) . . . . ?
C38 C37 P1 Ru -58.36(19) . . . . ?
C32 C31 P1 C43 -159.79(19) . . . . ?
C36 C31 P1 C43 -27.6(2) . . . . ?
C32 C31 P1 C37 -52.7(2) . . . . ?
C36 C31 P1 C37 79.4(2) . . . . ?
C32 C31 P1 Ru 82.29(19) . . . . ?
C36 C31 P1 Ru -145.53(17) . . . . ?
C2 C1 Ru C8 -105.1(2) . . . . ?
C2 C1 Ru Cl2 -15.7(3) . . . . ?
C2 C1 Ru Cl1 163.7(2) . . . . ?
C2 C1 Ru P1 77.3(2) . . . . ?
N1 C8 Ru C1 -1.2(2) . . . . ?
N2 C8 Ru C1 177.67(18) . . . . ?
N1 C8 Ru Cl2 -102.7(2) . . . . ?
N2 C8 Ru Cl2 76.14(17) . . . . ?
N1 C8 Ru Cl1 87.6(2) . . . . ?
N2 C8 Ru Cl1 -93.54(17) . . . . ?
N1 C8 Ru P1 170.54(13) . . . . ?
N2 C8 Ru P1 -10.6(3) . . . . ?
C43 P1 Ru C1 161.02(11) . . . . ?
C37 P1 Ru C1 46.20(12) . . . . ?
C31 P1 Ru C1 -85.16(12) . . . . ?
C43 P1 Ru C8 -10.7(2) . . . . ?
C37 P1 Ru C8 -125.5(2) . . . . ?
C31 P1 Ru C8 103.1(2) . . . . ?
C43 P1 Ru Cl2 -96.93(8) . . . . ?
C37 P1 Ru Cl2 148.25(9) . . . . ?
C31 P1 Ru Cl2 16.89(8) . . . . ?
C43 P1 Ru Cl1 72.88(7) . . . . ?
C37 P1 Ru Cl1 -41.94(9) . . . . ?
C31 P1 Ru Cl1 -173.30(8) . . . . ?
