#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:40:12 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178528 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/33/4063357.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_4063357
loop_
_publ_author_name
'Dunbar, Miles A.'
'Balof, Shawna L.'
'Roberts, Adam N.'
'Valente, Edward J.'
'Schanz, Hans-Jörg'
_publ_section_title
;
 pH-Responsive Ruthenium-Based Olefin Metathesis Catalysts: Controlled
 Ring-Opening Metathesis Polymerization in Alcoholic and Aqueous Media
 upon Acid Addition
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              199
_journal_page_last               203
_journal_paper_doi               10.1021/om100633f
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C50 H84 Cl2 N5 O1 P1 Ru1'
_chemical_formula_sum            'C50 H84 Cl2 N5 O P Ru'
_chemical_formula_weight         974.16
_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                94.807(2)
_cell_angle_beta                 102.265(2)
_cell_angle_gamma                111.302(3)
_cell_formula_units_Z            2
_cell_length_a                   12.0338(3)
_cell_length_b                   15.1641(5)
_cell_length_c                   15.8446(4)
_cell_measurement_reflns_used    14119
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      3
_cell_volume                     2590.85(14)
_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      150(2)
_diffrn_detector_area_resol_mean 16.0309
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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    0.0695
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28748
_diffrn_reflns_theta_full        30.64
_diffrn_reflns_theta_max         30.64
_diffrn_reflns_theta_min         3.31
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_T_max  0.9540
_exptl_absorpt_correction_T_min  0.8144
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CrysAlis (Oxford Diffraction)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.033
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         15636
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0250P)²+6.6000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1261
_reflns_number_gt                11008
_reflns_number_total             15636
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100633f_si_002.cif
_cod_data_source_block           up039
_cod_original_cell_volume        2590.85(13)
_cod_database_code               4063357
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 0.7575(3) 0.6666(2) 0.1974(2) 0.0284(7) Uani 1 1 d . . .
H1A H 0.7712 0.6092 0.1873 0.034 Uiso 1 1 calc R . .
C2 C 0.6320(3) 0.6517(3) 0.1609(2) 0.0312(7) Uani 1 1 d . . .
C3 C 0.5849(4) 0.7239(3) 0.1625(2) 0.0372(8) Uani 1 1 d . . .
H3A H 0.6391 0.7879 0.1896 0.045 Uiso 1 1 calc R . .
C4 C 0.4618(4) 0.7041(3) 0.1255(3) 0.0419(9) Uani 1 1 d . . .
H4A H 0.4331 0.7547 0.1280 0.050 Uiso 1 1 calc R . .
C5 C 0.3772(4) 0.6099(3) 0.0839(2) 0.0400(9) Uani 1 1 d . . .
C6 C 0.4236(4) 0.5380(3) 0.0833(2) 0.0387(8) Uani 1 1 d . . .
H6A H 0.3693 0.4737 0.0573 0.046 Uiso 1 1 calc R . .
C7 C 0.5453(4) 0.5582(3) 0.1194(2) 0.0356(8) Uani 1 1 d . . .
H7A H 0.5734 0.5073 0.1166 0.043 Uiso 1 1 calc R . .
C8 C 0.2102(4) 0.6663(4) 0.0449(4) 0.0650(14) Uani 1 1 d . . .
H8A H 0.2246 0.6961 0.1057 0.078 Uiso 1 1 calc R . .
H8B H 0.1213 0.6388 0.0164 0.078 Uiso 1 1 calc R . .
H8C H 0.2528 0.7151 0.0131 0.078 Uiso 1 1 calc R . .
C9 C 0.1727(4) 0.4959(4) -0.0008(3) 0.0573(12) Uani 1 1 d . . .
H9A H 0.2121 0.4700 -0.0389 0.069 Uiso 1 1 calc R . .
H6B H 0.0970 0.4984 -0.0363 0.069 Uiso 1 1 calc R . .
H9C H 0.1523 0.4543 0.0425 0.069 Uiso 1 1 calc R . .
C10 C 1.1982(3) 0.9054(2) 0.3157(2) 0.0313(7) Uani 1 1 d . . .
H10A H 1.1941 0.8625 0.2667 0.038 Uiso 1 1 calc R . .
C11 C 1.3126(4) 0.9742(3) 0.3597(2) 0.0378(8) Uani 1 1 d . . .
H11A H 1.3834 0.9776 0.3404 0.045 Uiso 1 1 calc R . .
C12 C 1.3248(4) 1.0394(3) 0.4331(2) 0.0371(8) Uani 1 1 d . . .
C13 C 1.2140(3) 1.0284(2) 0.4556(2) 0.0335(8) Uani 1 1 d . . .
H13A H 1.2151 1.0698 0.5044 0.040 Uiso 1 1 calc R . .
C14 C 1.1045(3) 0.9577(2) 0.4069(2) 0.0287(7) Uani 1 1 d . . .
H14A H 1.0316 0.9529 0.4238 0.034 Uiso 1 1 calc R . .
C15 C 1.5455(4) 1.1241(4) 0.4496(3) 0.0560(12) Uani 1 1 d . . .
H15A H 1.5617 1.0653 0.4462 0.067 Uiso 1 1 calc R . .
H15B H 1.6162 1.1762 0.4906 0.067 Uiso 1 1 calc R . .
H15C H 1.5331 1.1420 0.3913 0.067 Uiso 1 1 calc R . .
C16 C 1.4455(5) 1.1768(4) 0.5524(4) 0.0797(19) Uani 1 1 d . . .
H16A H 1.4009 1.2166 0.5310 0.096 Uiso 1 1 calc R . .
H16B H 1.5327 1.2178 0.5791 0.096 Uiso 1 1 calc R . .
H16C H 1.4095 1.1429 0.5962 0.096 Uiso 1 1 calc R . .
C17 C 0.9167(3) 0.9610(2) 0.2022(2) 0.0289(7) Uani 1 1 d . . .
H17A H 0.9438 0.9819 0.2640 0.035 Uiso 1 1 calc R . .
C18 C 0.9151(4) 1.0285(2) 0.1499(2) 0.0327(8) Uani 1 1 d . . .
H18A H 0.9416 1.0939 0.1759 0.039 Uiso 1 1 calc R . .
C19 C 0.8745(3) 1.0012(3) 0.0581(2) 0.0317(7) Uani 1 1 d . . .
C20 C 0.8346(4) 0.9024(3) 0.0264(2) 0.0335(8) Uani 1 1 d . . .
H20A H 0.8027 0.8785 -0.0349 0.040 Uiso 1 1 calc R . .
C21 C 0.8415(3) 0.8399(2) 0.0841(2) 0.0304(7) Uani 1 1 d . . .
H21A H 0.8160 0.7739 0.0602 0.037 Uiso 1 1 calc R . .
C22 C 0.9253(5) 1.1686(3) 0.0408(3) 0.0524(12) Uani 1 1 d . . .
H22A H 0.8771 1.1810 0.0796 0.063 Uiso 1 1 calc R . .
H22B H 0.9221 1.2056 -0.0068 0.063 Uiso 1 1 calc R . .
H22C H 1.0113 1.1880 0.0744 0.063 Uiso 1 1 calc R . .
C23 C 0.8307(4) 1.0368(3) -0.0906(2) 0.0468(10) Uani 1 1 d . . .
H23A H 0.8754 0.9999 -0.1102 0.056 Uiso 1 1 calc R . .
H23B H 0.8455 1.0939 -0.1184 0.056 Uiso 1 1 calc R . .
H23C H 0.7420 0.9967 -0.1071 0.056 Uiso 1 1 calc R . .
C24 C 1.0252(3) 0.7368(2) 0.4776(2) 0.0262(6) Uani 1 1 d . . .
H24A H 1.0950 0.7936 0.4698 0.031 Uiso 1 1 calc R . .
C25 C 1.0863(3) 0.6847(3) 0.5394(2) 0.0308(7) Uani 1 1 d . . .
H25A H 1.0214 0.6297 0.5530 0.037 Uiso 1 1 calc R . .
H25B H 1.1355 0.6590 0.5095 0.037 Uiso 1 1 calc R . .
C26 C 1.1701(4) 0.7522(3) 0.6245(2) 0.0379(8) Uani 1 1 d . . .
H26A H 1.2042 0.7154 0.6637 0.046 Uiso 1 1 calc R . .
H26B H 1.2403 0.8028 0.6111 0.046 Uiso 1 1 calc R . .
C27 C 1.1034(4) 0.7992(3) 0.6718(2) 0.0355(8) Uani 1 1 d . . .
H27A H 1.1636 0.8471 0.7231 0.043 Uiso 1 1 calc R . .
H27B H 1.0416 0.7499 0.6936 0.043 Uiso 1 1 calc R . .
C28 C 1.0389(4) 0.8486(3) 0.6109(2) 0.0373(8) Uani 1 1 d . . .
H28A H 1.1017 0.9039 0.5958 0.045 Uiso 1 1 calc R . .
H28B H 0.9898 0.8735 0.6414 0.045 Uiso 1 1 calc R . .
C29 C 0.9540(3) 0.7790(2) 0.5269(2) 0.0309(7) Uani 1 1 d . . .
H29A H 0.9144 0.8132 0.4882 0.037 Uiso 1 1 calc R . .
H29B H 0.8880 0.7261 0.5418 0.037 Uiso 1 1 calc R . .
C30 C 1.0213(3) 0.5955(2) 0.3420(2) 0.0251(6) Uani 1 1 d . . .
H30A H 1.0291 0.5614 0.3929 0.030 Uiso 1 1 calc R . .
C31 C 1.1536(3) 0.6570(2) 0.3390(2) 0.0298(7) Uani 1 1 d . . .
H31A H 1.1499 0.6951 0.2914 0.036 Uiso 1 1 calc R . .
H31B H 1.1975 0.7026 0.3951 0.036 Uiso 1 1 calc R . .
C32 C 1.2261(4) 0.5954(3) 0.3233(3) 0.0395(9) Uani 1 1 d . . .
H32A H 1.3087 0.6371 0.3182 0.047 Uiso 1 1 calc R . .
H32B H 1.2379 0.5626 0.3740 0.047 Uiso 1 1 calc R . .
C33 C 1.1578(4) 0.5207(3) 0.2400(3) 0.0445(10) Uani 1 1 d . . .
H33A H 1.2047 0.4802 0.2320 0.053 Uiso 1 1 calc R . .
H3B H 1.1516 0.5535 0.1887 0.053 Uiso 1 1 calc R . .
C34 C 1.0286(4) 0.4573(3) 0.2447(3) 0.0396(9) Uani 1 1 d . . .
H34A H 1.0351 0.4211 0.2934 0.048 Uiso 1 1 calc R . .
H34B H 0.9852 0.4102 0.1894 0.048 Uiso 1 1 calc R . .
C35 C 0.9537(3) 0.5170(2) 0.2591(2) 0.0316(7) Uani 1 1 d . . .
H35A H 0.8723 0.4742 0.2653 0.038 Uiso 1 1 calc R . .
H35B H 0.9394 0.5476 0.2073 0.038 Uiso 1 1 calc R . .
C36 C 0.7859(3) 0.5767(2) 0.3711(2) 0.0260(6) Uani 1 1 d . . .
H36A H 0.7495 0.5364 0.3111 0.031 Uiso 1 1 calc R . .
C37 C 0.7962(3) 0.5049(2) 0.4325(2) 0.0327(7) Uani 1 1 d . . .
H37A H 0.8587 0.4804 0.4218 0.039 Uiso 1 1 calc R . .
H37B H 0.8235 0.5379 0.4943 0.039 Uiso 1 1 calc R . .
C38 C 0.6711(4) 0.4206(3) 0.4167(3) 0.0405(9) Uani 1 1 d . . .
H38A H 0.6467 0.3848 0.3561 0.049 Uiso 1 1 calc R . .
H38B H 0.6786 0.3760 0.4577 0.049 Uiso 1 1 calc R . .
C39 C 0.5726(4) 0.4563(3) 0.4301(3) 0.0440(10) Uani 1 1 d . . .
H39A H 0.5933 0.4867 0.4923 0.053 Uiso 1 1 calc R . .
H39B H 0.4920 0.4011 0.4170 0.053 Uiso 1 1 calc R . .
C40 C 0.5623(3) 0.5291(3) 0.3710(3) 0.0368(8) Uani 1 1 d . . .
H40A H 0.5334 0.4970 0.3088 0.044 Uiso 1 1 calc R . .
H40B H 0.5006 0.5538 0.3833 0.044 Uiso 1 1 calc R . .
C41 C 0.6869(3) 0.6130(2) 0.3861(2) 0.0291(7) Uani 1 1 d . . .
H41A H 0.7124 0.6486 0.4469 0.035 Uiso 1 1 calc R . .
H41B H 0.6789 0.6578 0.3455 0.035 Uiso 1 1 calc R . .
N1 N 0.2566(3) 0.5917(3) 0.0441(2) 0.0483(9) Uani 1 1 d . . .
N2 N 1.0924(3) 0.89432(19) 0.33643(17) 0.0272(6) Uani 1 1 d . . .
N3 N 1.4357(3) 1.1078(3) 0.4801(3) 0.0554(10) Uani 1 1 d . . .
N4 N 0.8820(3) 0.86645(19) 0.17132(17) 0.0270(6) Uani 1 1 d . . .
N5 N 0.8738(3) 1.0662(2) 0.0040(2) 0.0403(8) Uani 1 1 d . . .
P P 0.93435(8) 0.67098(6) 0.36382(5) 0.02219(16) Uani 1 1 d . . .
Cl1 Cl 0.80448(8) 0.84298(6) 0.34410(5) 0.02719(16) Uani 1 1 d . . .
Cl2 Cl 1.00707(8) 0.72150(6) 0.15984(5) 0.02917(17) Uani 1 1 d . . .
Ru Ru 0.90413(3) 0.770747(18) 0.260833(16) 0.02215(7) Uani 1 1 d . . .
O1S O 0.7125(13) 0.7797(6) 0.8088(5) 0.277(6) Uani 1 1 d U . .
C2S C 0.7248(11) 0.6959(6) 0.7961(7) 0.161(4) Uani 1 1 d U . .
H2SA H 0.6463 0.6410 0.7914 0.241 Uiso 1 1 calc R . .
H2SB H 0.7904 0.6927 0.8441 0.241 Uiso 1 1 calc R . .
C3S C 0.7602(9) 0.6974(8) 0.7106(8) 0.146(4) Uani 1 1 d U . .
H3SA H 0.8499 0.7134 0.7207 0.219 Uiso 1 1 calc R . .
H3SB H 0.7145 0.6340 0.6715 0.219 Uiso 1 1 calc R . .
C4S C 0.7272(11) 0.7711(8) 0.6720(9) 0.162(4) Uani 1 1 d U . .
H4SA H 0.7969 0.8164 0.6535 0.243 Uiso 1 1 calc R . .
H4SB H 0.6544 0.7421 0.6206 0.243 Uiso 1 1 calc R . .
C5S C 0.7017(14) 0.8147(9) 0.7360(6) 0.188(5) Uani 1 1 d U . .
H5SA H 0.7575 0.8836 0.7488 0.283 Uiso 1 1 calc R . .
H5SB H 0.6160 0.8106 0.7157 0.283 Uiso 1 1 calc R . .
C6S C 0.4366(13) 1.0215(8) 0.8027(11) 0.253(8) Uani 1 1 d DU . .
H6SA H 0.4283 0.9766 0.7512 0.380 Uiso 1 1 calc R . .
H6SB H 0.5144 1.0778 0.8136 0.380 Uiso 1 1 calc R . .
H6SC H 0.3672 1.0419 0.7918 0.380 Uiso 1 1 calc R . .
C7S C 0.437(2) 0.9710(13) 0.8840(11) 0.305(10) Uani 1 1 d DU . .
H7SA H 0.3610 0.9592 0.9043 0.458 Uiso 1 1 calc R . .
H7SB H 0.5108 1.0067 0.9333 0.458 Uiso 1 1 calc R . .
C8S C 0.440(3) 0.8746(14) 0.8382(15) 0.50(2) Uani 1 1 d DU . .
H8SA H 0.3709 0.8458 0.7842 0.752 Uiso 1 1 calc R . .
H8SB H 0.5185 0.8886 0.8218 0.752 Uiso 1 1 calc R . .
C9S C 0.427(3) 0.8055(14) 0.9029(15) 0.453(18) Uani 1 1 d DU . .
H9SA H 0.3478 0.7929 0.9185 0.679 Uiso 1 1 calc R . .
H9SB H 0.4944 0.8370 0.9572 0.679 Uiso 1 1 calc R . .
C10S C 0.4306(15) 0.7087(8) 0.8698(7) 0.235(7) Uani 1 1 d DU . .
H0SA H 0.4061 0.6957 0.8055 0.353 Uiso 1 1 calc R . .
H0SB H 0.3733 0.6574 0.8919 0.353 Uiso 1 1 calc R . .
H0SC H 0.5146 0.7113 0.8909 0.353 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'
O O 0.0106 0.0060 '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
C2 C1 Ru 136.7(3) . . ?
C3 C2 C7 115.8(3) . . ?
C3 C2 C1 124.7(3) . . ?
C7 C2 C1 119.5(3) . . ?
C4 C3 C2 121.6(4) . . ?
C3 C4 C5 121.5(4) . . ?
N1 C5 C6 121.9(4) . . ?
N1 C5 C4 121.1(4) . . ?
C6 C5 C4 117.0(4) . . ?
C7 C6 C5 121.2(4) . . ?
C6 C7 C2 123.0(4) . . ?
N2 C10 C11 125.1(3) . . ?
C10 C11 C12 120.2(3) . . ?
N3 C12 C11 122.8(4) . . ?
N3 C12 C13 122.0(3) . . ?
C11 C12 C13 115.2(3) . . ?
C14 C13 C12 120.0(3) . . ?
N2 C14 C13 125.0(3) . . ?
N4 C17 C18 124.1(3) . . ?
C17 C18 C19 120.4(3) . . ?
N5 C19 C18 122.2(3) . . ?
N5 C19 C20 122.5(3) . . ?
C18 C19 C20 115.3(3) . . ?
C21 C20 C19 120.2(3) . . ?
N4 C21 C20 124.1(3) . . ?
C29 C24 C25 108.1(3) . . ?
C29 C24 P 113.6(2) . . ?
C25 C24 P 118.0(2) . . ?
C26 C25 C24 111.3(3) . . ?
C27 C26 C25 112.7(3) . . ?
C26 C27 C28 110.8(3) . . ?
C27 C28 C29 111.1(3) . . ?
C28 C29 C24 111.6(3) . . ?
C31 C30 C35 110.8(3) . . ?
C31 C30 P 111.9(2) . . ?
C35 C30 P 113.6(2) . . ?
C32 C31 C30 112.0(3) . . ?
C33 C32 C31 110.7(3) . . ?
C32 C33 C34 110.7(3) . . ?
C33 C34 C35 111.4(3) . . ?
C34 C35 C30 111.3(3) . . ?
C41 C36 C37 109.6(3) . . ?
C41 C36 P 115.8(2) . . ?
C37 C36 P 116.7(2) . . ?
C38 C37 C36 110.4(3) . . ?
C39 C38 C37 110.7(3) . . ?
C38 C39 C40 111.2(3) . . ?
C41 C40 C39 110.9(3) . . ?
C40 C41 C36 110.7(3) . . ?
C5 N1 C8 121.4(4) . . ?
C5 N1 C9 120.3(4) . . ?
C8 N1 C9 118.3(4) . . ?
C10 N2 C14 114.6(3) . . ?
C10 N2 Ru 122.3(2) . . ?
C14 N2 Ru 123.1(2) . . ?
C12 N3 C16 121.9(4) . . ?
C12 N3 C15 120.4(3) . . ?
C16 N3 C15 116.9(4) . . ?
C21 N4 C17 115.8(3) . . ?
C21 N4 Ru 124.1(2) . . ?
C17 N4 Ru 120.0(2) . . ?
C19 N5 C23 121.4(3) . . ?
C19 N5 C22 119.7(3) . . ?
C23 N5 C22 118.8(3) . . ?
C30 P C36 100.88(14) . . ?
C30 P C24 100.99(15) . . ?
C36 P C24 108.14(15) . . ?
C30 P Ru 117.56(10) . . ?
C36 P Ru 112.85(10) . . ?
C24 P Ru 114.87(10) . . ?
C1 Ru N4 93.85(12) . . ?
C1 Ru N2 176.42(13) . . ?
N4 Ru N2 87.37(10) . . ?
C1 Ru P 88.40(10) . . ?
N4 Ru P 177.63(8) . . ?
N2 Ru P 90.42(7) . . ?
C1 Ru Cl1 95.32(11) . . ?
N4 Ru Cl1 84.92(8) . . ?
N2 Ru Cl1 88.13(7) . . ?
P Ru Cl1 94.15(3) . . ?
C1 Ru Cl2 87.22(10) . . ?
N4 Ru Cl2 84.35(8) . . ?
N2 Ru Cl2 89.56(7) . . ?
P Ru Cl2 96.51(3) . . ?
Cl1 Ru Cl2 169.11(3) . . ?
C5S O1S C2S 111.2(9) . . ?
O1S C2S C3S 102.0(8) . . ?
C4S C3S C2S 105.5(10) . . ?
C5S C4S C3S 103.5(11) . . ?
O1S C5S C4S 114.6(11) . . ?
C6S C7S C8S 96.8(10) . . ?
C9S C8S C7S 107.9(12) . . ?
C8S C9S C10S 114.9(12) . . ?
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 1.423(5) . ?
C1 Ru 1.890(3) . ?
C2 C3 1.405(5) . ?
C2 C7 1.417(5) . ?
C3 C4 1.382(5) . ?
C4 C5 1.418(6) . ?
C5 N1 1.367(5) . ?
C5 C6 1.395(6) . ?
C6 C7 1.362(5) . ?
C8 N1 1.433(6) . ?
C9 N1 1.447(6) . ?
C10 N2 1.337(4) . ?
C10 C11 1.377(5) . ?
C11 C12 1.408(5) . ?
C12 N3 1.362(5) . ?
C12 C13 1.408(5) . ?
C13 C14 1.372(5) . ?
C14 N2 1.357(4) . ?
C15 N3 1.447(5) . ?
C16 N3 1.440(6) . ?
C17 N4 1.352(4) . ?
C17 C18 1.373(4) . ?
C18 C19 1.405(5) . ?
C19 N5 1.361(4) . ?
C19 C20 1.407(5) . ?
C20 C21 1.382(4) . ?
C21 N4 1.338(4) . ?
C22 N5 1.460(5) . ?
C23 N5 1.450(5) . ?
C24 C29 1.532(5) . ?
C24 C25 1.540(4) . ?
C24 P 1.874(3) . ?
C25 C26 1.525(5) . ?
C26 C27 1.516(5) . ?
C27 C28 1.524(5) . ?
C28 C29 1.528(5) . ?
C30 C31 1.539(5) . ?
C30 C35 1.544(4) . ?
C30 P 1.867(3) . ?
C31 C32 1.531(5) . ?
C32 C33 1.521(6) . ?
C33 C34 1.523(6) . ?
C34 C35 1.526(5) . ?
C36 C41 1.534(5) . ?
C36 C37 1.541(4) . ?
C36 P 1.873(3) . ?
C37 C38 1.533(5) . ?
C38 C39 1.516(5) . ?
C39 C40 1.529(5) . ?
C40 C41 1.528(5) . ?
N2 Ru 2.338(3) . ?
N4 Ru 2.157(3) . ?
P Ru 2.3759(8) . ?
Cl1 Ru 2.4005(8) . ?
Cl2 Ru 2.4428(8) . ?
O1S C5S 1.311(11) . ?
O1S C2S 1.335(11) . ?
C2S C3S 1.505(13) . ?
C3S C4S 1.455(12) . ?
C4S C5S 1.314(13) . ?
C6S C7S 1.554(9) . ?
C7S C8S 1.593(10) . ?
C8S C9S 1.518(10) . ?
C9S C10S 1.535(10) . ?
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 C3 2.5(6) . . . . ?
Ru C1 C2 C7 -177.4(3) . . . . ?
C7 C2 C3 C4 -0.1(5) . . . . ?
C1 C2 C3 C4 180.0(4) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C3 C4 C5 N1 -177.0(4) . . . . ?
C3 C4 C5 C6 1.0(6) . . . . ?
N1 C5 C6 C7 176.6(4) . . . . ?
C4 C5 C6 C7 -1.5(6) . . . . ?
C5 C6 C7 C2 1.1(6) . . . . ?
C3 C2 C7 C6 -0.3(5) . . . . ?
C1 C2 C7 C6 179.6(3) . . . . ?
N2 C10 C11 C12 0.5(6) . . . . ?
C10 C11 C12 N3 178.9(4) . . . . ?
C10 C11 C12 C13 -0.5(6) . . . . ?
N3 C12 C13 C14 -179.3(4) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C12 C13 C14 N2 0.5(6) . . . . ?
N4 C17 C18 C19 0.7(6) . . . . ?
C17 C18 C19 N5 -178.7(4) . . . . ?
C17 C18 C19 C20 1.4(5) . . . . ?
N5 C19 C20 C21 177.6(4) . . . . ?
C18 C19 C20 C21 -2.5(5) . . . . ?
C19 C20 C21 N4 1.8(6) . . . . ?
C29 C24 C25 C26 -56.9(4) . . . . ?
P C24 C25 C26 172.4(2) . . . . ?
C24 C25 C26 C27 55.7(4) . . . . ?
C25 C26 C27 C28 -53.3(4) . . . . ?
C26 C27 C28 C29 53.9(4) . . . . ?
C27 C28 C29 C24 -58.1(4) . . . . ?
C25 C24 C29 C28 58.6(4) . . . . ?
P C24 C29 C28 -168.3(2) . . . . ?
C35 C30 C31 C32 -53.5(4) . . . . ?
P C30 C31 C32 178.6(2) . . . . ?
C30 C31 C32 C33 55.8(4) . . . . ?
C31 C32 C33 C34 -57.4(4) . . . . ?
C32 C33 C34 C35 57.8(4) . . . . ?
C33 C34 C35 C30 -55.8(4) . . . . ?
C31 C30 C35 C34 53.3(4) . . . . ?
P C30 C35 C34 -179.8(2) . . . . ?
C41 C36 C37 C38 57.9(4) . . . . ?
P C36 C37 C38 -167.9(2) . . . . ?
C36 C37 C38 C39 -57.6(4) . . . . ?
C37 C38 C39 C40 56.5(5) . . . . ?
C38 C39 C40 C41 -56.1(5) . . . . ?
C39 C40 C41 C36 56.8(4) . . . . ?
C37 C36 C41 C40 -57.7(4) . . . . ?
P C36 C41 C40 167.6(2) . . . . ?
C6 C5 N1 C8 -179.8(4) . . . . ?
C4 C5 N1 C8 -1.8(6) . . . . ?
C6 C5 N1 C9 -0.2(6) . . . . ?
C4 C5 N1 C9 177.8(4) . . . . ?
C11 C10 N2 C14 0.0(5) . . . . ?
C11 C10 N2 Ru -177.3(3) . . . . ?
C13 C14 N2 C10 -0.5(5) . . . . ?
C13 C14 N2 Ru 176.8(3) . . . . ?
C11 C12 N3 C16 176.9(5) . . . . ?
C13 C12 N3 C16 -3.8(7) . . . . ?
C11 C12 N3 C15 7.6(7) . . . . ?
C13 C12 N3 C15 -173.1(4) . . . . ?
C20 C21 N4 C17 0.4(5) . . . . ?
C20 C21 N4 Ru -175.8(3) . . . . ?
C18 C17 N4 C21 -1.6(5) . . . . ?
C18 C17 N4 Ru 174.7(3) . . . . ?
C18 C19 N5 C23 -179.6(4) . . . . ?
C20 C19 N5 C23 0.3(6) . . . . ?
C18 C19 N5 C22 4.8(6) . . . . ?
C20 C19 N5 C22 -175.3(4) . . . . ?
C31 C30 P C36 -176.2(2) . . . . ?
C35 C30 P C36 57.4(3) . . . . ?
C31 C30 P C24 -65.1(2) . . . . ?
C35 C30 P C24 168.5(2) . . . . ?
C31 C30 P Ru 60.7(2) . . . . ?
C35 C30 P Ru -65.7(2) . . . . ?
C41 C36 P C30 -178.1(2) . . . . ?
C37 C36 P C30 50.5(3) . . . . ?
C41 C36 P C24 76.4(3) . . . . ?
C37 C36 P C24 -55.0(3) . . . . ?
C41 C36 P Ru -51.8(3) . . . . ?
C37 C36 P Ru 176.8(2) . . . . ?
C29 C24 P C30 -160.3(2) . . . . ?
C25 C24 P C30 -32.1(3) . . . . ?
C29 C24 P C36 -54.9(3) . . . . ?
C25 C24 P C36 73.3(3) . . . . ?
C29 C24 P Ru 72.2(2) . . . . ?
C25 C24 P Ru -159.7(2) . . . . ?
C2 C1 Ru N4 -49.1(4) . . . . ?
C2 C1 Ru N2 -159.1(17) . . . . ?
C2 C1 Ru P 130.1(3) . . . . ?
C2 C1 Ru Cl1 36.1(3) . . . . ?
C2 C1 Ru Cl2 -133.3(3) . . . . ?
C21 N4 Ru C1 -39.8(3) . . . . ?
C17 N4 Ru C1 144.1(3) . . . . ?
C21 N4 Ru N2 136.8(3) . . . . ?
C17 N4 Ru N2 -39.2(3) . . . . ?
C21 N4 Ru P 158.3(18) . . . . ?
C17 N4 Ru P -18(2) . . . . ?
C21 N4 Ru Cl1 -134.9(3) . . . . ?
C17 N4 Ru Cl1 49.1(3) . . . . ?
C21 N4 Ru Cl2 47.0(3) . . . . ?
C17 N4 Ru Cl2 -129.1(3) . . . . ?
C10 N2 Ru C1 22(2) . . . . ?
C14 N2 Ru C1 -155.2(18) . . . . ?
C10 N2 Ru N4 -88.3(3) . . . . ?
C14 N2 Ru N4 94.6(3) . . . . ?
C10 N2 Ru P 92.6(2) . . . . ?
C14 N2 Ru P -84.5(2) . . . . ?
C10 N2 Ru Cl1 -173.3(2) . . . . ?
C14 N2 Ru Cl1 9.6(2) . . . . ?
C10 N2 Ru Cl2 -3.9(2) . . . . ?
C14 N2 Ru Cl2 179.0(2) . . . . ?
C30 P Ru C1 88.49(16) . . . . ?
C36 P Ru C1 -28.31(15) . . . . ?
C24 P Ru C1 -152.90(16) . . . . ?
C30 P Ru N4 -110(2) . . . . ?
C36 P Ru N4 134(2) . . . . ?
C24 P Ru N4 9(2) . . . . ?
C30 P Ru N2 -88.13(14) . . . . ?
C36 P Ru N2 155.07(13) . . . . ?
C24 P Ru N2 30.48(14) . . . . ?
C30 P Ru Cl1 -176.29(12) . . . . ?
C36 P Ru Cl1 66.91(11) . . . . ?
C24 P Ru Cl1 -57.68(12) . . . . ?
C30 P Ru Cl2 1.47(12) . . . . ?
C36 P Ru Cl2 -115.33(11) . . . . ?
C24 P Ru Cl2 120.08(12) . . . . ?
C5S O1S C2S C3S 17.2(16) . . . . ?
O1S C2S C3S C4S -16.8(13) . . . . ?
C2S C3S C4S C5S 10.7(14) . . . . ?
C2S O1S C5S C4S -12(2) . . . . ?
C3S C4S C5S O1S -0.5(18) . . . . ?
C6S C7S C8S C9S -174(2) . . . . ?
C7S C8S C9S C10S -179(2) . . . . ?
