#------------------------------------------------------------------------------
#$Date: 2016-03-22 13:48:10 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178978 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/01/4120115.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_4120115
loop_
_publ_author_name
'R. Kashif M. Khan'
'Sebastian Torker'
'Amir H. Hoveyda'
_publ_section_title
;
 Readily Accessible and Easily Modifiable Ru-Based Catalysts for Efficient
 and Z-Selective Ring-Opening Metathesis Polymerization and
 Ring-Opening/Cross-Metathesis
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10258
_journal_page_last               10261
_journal_paper_doi               10.1021/ja404208a
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C37 H42 N2 O3 Ru, 0.5(C6 H6), C H2 Cl2'
_chemical_formula_sum            'C41 H47 Cl2 N2 O3 Ru'
_chemical_formula_weight         787.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.4020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6694(3)
_cell_length_b                   21.5135(7)
_cell_length_c                   20.3017(7)
_cell_measurement_reflns_used    9339
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.32
_cell_measurement_theta_min      3.02
_cell_volume                     3711.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa DUO CCD diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42474
_diffrn_reflns_theta_full        66.58
_diffrn_reflns_theta_max         66.58
_diffrn_reflns_theta_min         3.02
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\uS'
_exptl_absorpt_coefficient_mu    5.060
_exptl_absorpt_correction_T_max  0.6316
_exptl_absorpt_correction_T_min  0.1950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G.M. (2008). SADABS v2008/1. Bruker AXS Inc. Madison, WI USA.
;
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       na
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0277
_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)+(0.0328P)²+4.1377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0700
_reflns_number_gt                6527
_reflns_number_total             6532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja404208a_si_001.cif
_cod_data_source_block           C41H47Cl2N2O3Ru
_cod_database_code               4120115
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ru1 Ru 0.076779(16) 0.191329(6) 0.226665(7) 0.01141(6) Uani 1 1 d .
O1 O 0.01121(16) 0.14681(6) 0.13796(7) 0.0150(3) Uani 1 1 d .
O2 O 0.21239(16) 0.23967(6) 0.17634(7) 0.0168(3) Uani 1 1 d .
O3 O 0.19288(17) 0.23552(6) 0.32076(7) 0.0182(3) Uani 1 1 d .
N1 N -0.2592(2) 0.20961(8) 0.21709(9) 0.0169(3) Uani 1 1 d .
N2 N -0.1982(2) 0.12592(8) 0.27604(9) 0.0171(3) Uani 1 1 d .
C1 C -0.1384(2) 0.17317(9) 0.24550(9) 0.0141(4) Uani 1 1 d .
C2 C -0.4137(3) 0.18404(12) 0.22174(13) 0.0276(5) Uani 1 1 d .
H2A H -0.4688 0.1670 0.1781 0.033 Uiso 1 1 calc R
H2B H -0.4811 0.2158 0.2373 0.033 Uiso 1 1 calc R
C3 C -0.3688(2) 0.13287(11) 0.27364(11) 0.0224(5) Uani 1 1 d .
H3A H -0.3901 0.1454 0.3179 0.027 Uiso 1 1 calc R
H3B H -0.4260 0.0938 0.2591 0.027 Uiso 1 1 calc R
C4 C -0.2356(2) 0.26884(9) 0.18801(10) 0.0148(4) Uani 1 1 d .
C5 C -0.2478(2) 0.27487(10) 0.11889(10) 0.0169(4) Uani 1 1 d .
C6 C -0.2173(2) 0.33321(10) 0.09404(11) 0.0200(4) Uani 1 1 d .
H6A H -0.2244 0.3381 0.0470 0.024 Uiso 1 1 calc R
C7 C -0.1772(2) 0.38400(10) 0.13561(12) 0.0219(5) Uani 1 1 d .
C8 C -0.1722(2) 0.37682(10) 0.20419(11) 0.0210(4) Uani 1 1 d .
H8A H -0.1472 0.4117 0.2331 0.025 Uiso 1 1 calc R
C9 C -0.2028(2) 0.32019(10) 0.23127(10) 0.0174(4) Uani 1 1 d .
C10 C -0.2931(3) 0.22088(10) 0.07180(11) 0.0228(5) Uani 1 1 d .
H10A H -0.2268 0.1850 0.0880 0.034 Uiso 1 1 calc R
H10B H -0.2780 0.2323 0.0268 0.034 Uiso 1 1 calc R
H10C H -0.4038 0.2103 0.0700 0.034 Uiso 1 1 calc R
C11 C -0.1402(3) 0.44617(11) 0.10784(14) 0.0319(5) Uani 1 1 d .
H11A H -0.0288 0.4560 0.1241 0.048 Uiso 1 1 calc R
H11B H -0.2054 0.4784 0.1228 0.048 Uiso 1 1 calc R
H11C H -0.1623 0.4444 0.0586 0.048 Uiso 1 1 calc R
C12 C -0.2045(3) 0.31364(11) 0.30495(11) 0.0261(5) Uani 1 1 d .
H12A H -0.1725 0.3530 0.3279 0.039 Uiso 1 1 calc R
H12B H -0.1312 0.2808 0.3243 0.039 Uiso 1 1 calc R
H12C H -0.3109 0.3029 0.3106 0.039 Uiso 1 1 calc R
C13 C -0.1113(2) 0.07667(9) 0.31372(10) 0.0163(4) Uani 1 1 d .
C14 C -0.0490(2) 0.08531(10) 0.38207(11) 0.0186(4) Uani 1 1 d .
C15 C 0.0339(3) 0.03630(11) 0.41739(11) 0.0231(5) Uani 1 1 d .
H15A H 0.0763 0.0412 0.4639 0.028 Uiso 1 1 calc R
C16 C 0.0564(3) -0.01966(11) 0.38637(12) 0.0246(5) Uani 1 1 d .
C17 C -0.0073(3) -0.02648(10) 0.31832(12) 0.0242(5) Uani 1 1 d .
H17A H 0.0079 -0.0645 0.2967 0.029 Uiso 1 1 calc R
C18 C -0.0925(2) 0.02081(10) 0.28105(11) 0.0196(4) Uani 1 1 d .
C19 C -0.0651(3) 0.14673(10) 0.41572(11) 0.0239(5) Uani 1 1 d .
H19A H -0.0040 0.1458 0.4618 0.036 Uiso 1 1 calc R
H19B H -0.1761 0.1543 0.4166 0.036 Uiso 1 1 calc R
H19C H -0.0257 0.1801 0.3906 0.036 Uiso 1 1 calc R
C20 C 0.1484(3) -0.07199(13) 0.42508(15) 0.0399(6) Uani 1 1 d .
H20A H 0.1905 -0.0584 0.4712 0.060 Uiso 1 1 calc R
H20B H 0.2354 -0.0838 0.4033 0.060 Uiso 1 1 calc R
H20C H 0.0790 -0.1078 0.4259 0.060 Uiso 1 1 calc R
C21 C -0.1579(3) 0.01362(11) 0.20735(11) 0.0264(5) Uani 1 1 d .
H21A H -0.1325 -0.0279 0.1927 0.040 Uiso 1 1 calc R
H21B H -0.1116 0.0452 0.1823 0.040 Uiso 1 1 calc R
H21C H -0.2724 0.0189 0.1989 0.040 Uiso 1 1 calc R
C22 C 0.0915(2) 0.16908(9) 0.09277(10) 0.0159(4) Uani 1 1 d .
C23 C 0.0721(3) 0.14536(10) 0.02801(10) 0.0192(4) Uani 1 1 d .
H23A H -0.0015 0.1129 0.0140 0.023 Uiso 1 1 calc R
C24 C 0.1610(3) 0.16935(11) -0.01646(10) 0.0238(5) Uani 1 1 d .
H24A H 0.1480 0.1530 -0.0607 0.029 Uiso 1 1 calc R
C25 C 0.2678(3) 0.21674(11) 0.00342(11) 0.0249(5) Uani 1 1 d .
H25A H 0.3278 0.2327 -0.0272 0.030 Uiso 1 1 calc R
C26 C 0.2876(3) 0.24119(10) 0.06822(11) 0.0218(4) Uani 1 1 d .
H26A H 0.3612 0.2737 0.0817 0.026 Uiso 1 1 calc R
C27 C 0.1998(2) 0.21799(9) 0.11316(10) 0.0165(4) Uani 1 1 d .
C28 C 0.1734(2) 0.12379(9) 0.27153(10) 0.0143(4) Uani 1 1 d .
H28A H 0.1544 0.0832 0.2533 0.017 Uiso 1 1 calc R
C29 C 0.2795(2) 0.13338(9) 0.33541(10) 0.0144(4) Uani 1 1 d .
C30 C 0.3675(2) 0.08619(10) 0.37208(10) 0.0180(4) Uani 1 1 d .
H30A H 0.3555 0.0445 0.3563 0.022 Uiso 1 1 calc R
C31 C 0.4723(2) 0.09942(11) 0.43137(11) 0.0220(5) Uani 1 1 d .
H31A H 0.5319 0.0671 0.4563 0.026 Uiso 1 1 calc R
C32 C 0.4892(3) 0.16054(11) 0.45391(11) 0.0233(5) Uani 1 1 d .
H32A H 0.5629 0.1698 0.4939 0.028 Uiso 1 1 calc R
C33 C 0.4006(3) 0.20862(11) 0.41916(11) 0.0210(4) Uani 1 1 d .
H33A H 0.4122 0.2501 0.4354 0.025 Uiso 1 1 calc R
C34 C 0.2947(2) 0.19440(9) 0.36029(10) 0.0161(4) Uani 1 1 d .
C35 C 0.2089(3) 0.30406(9) 0.32510(11) 0.0217(5) Uani 1 1 d .
H35A H 0.1230 0.3213 0.2896 0.026 Uiso 1 1 calc R
C36 C 0.1804(3) 0.32909(10) 0.39148(11) 0.0211(4) Uani 1 1 d .
H36A H 0.0792 0.3137 0.3994 0.032 Uiso 1 1 calc R
H36B H 0.1786 0.3746 0.3901 0.032 Uiso 1 1 calc R
H36C H 0.2650 0.3151 0.4279 0.032 Uiso 1 1 calc R
C37 C 0.3606(3) 0.32446(11) 0.30704(12) 0.0264(5) Uani 1 1 d .
H37A H 0.3693 0.3066 0.2635 0.040 Uiso 1 1 calc R
H37B H 0.4490 0.3102 0.3416 0.040 Uiso 1 1 calc R
H37C H 0.3626 0.3699 0.3042 0.040 Uiso 1 1 calc R
C1S C 0.2610(3) 1.02602(11) 0.12842(11) 0.0279(5) Uani 1 1 d .
H1S1 H 0.2214 1.0665 0.1413 0.033 Uiso 1 1 calc R
H1S2 H 0.3338 1.0342 0.0975 0.033 Uiso 1 1 calc R
Cl1 Cl 0.36469(7) 0.98766(3) 0.20166(3) 0.03234(14) Uani 1 1 d .
Cl2 Cl 0.10155(7) 0.98093(3) 0.08678(3) 0.02819(13) Uani 1 1 d .
C2S C 0.5127(3) 0.93596(11) 0.00465(12) 0.0292(5) Uani 1 1 d .
H2S H 0.5219 0.8920 0.0081 0.035 Uiso 1 1 calc R
C3S C 0.6342(3) 0.97341(12) 0.03731(12) 0.0307(5) Uani 1 1 d .
H3S H 0.7265 0.9550 0.0629 0.037 Uiso 1 1 calc R
C4S C 0.6215(3) 1.03774(11) 0.03276(12) 0.0279(5) Uani 1 1 d .
H4S H 0.7046 1.0634 0.0553 0.034 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C28 Ru1 O2 114.28(7) .
C28 Ru1 C1 95.82(8) .
O2 Ru1 C1 149.24(7) .
C28 Ru1 O1 95.04(7) .
O2 Ru1 O1 83.17(5) .
C1 Ru1 O1 88.24(7) .
C28 Ru1 O3 79.89(7) .
O2 Ru1 O3 90.26(6) .
C1 Ru1 O3 101.63(7) .
O1 Ru1 O3 169.26(6) .
C22 O1 Ru1 110.30(12) .
C27 O2 Ru1 111.20(12) .
C34 O3 C35 123.94(16) .
C34 O3 Ru1 110.94(11) .
C35 O3 Ru1 120.32(12) .
C1 N1 C4 122.10(17) .
C1 N1 C2 113.43(17) .
C4 N1 C2 124.41(17) .
C1 N2 C13 126.54(17) .
C1 N2 C3 112.48(17) .
C13 N2 C3 120.66(16) .
N1 C1 N2 107.42(17) .
N1 C1 Ru1 118.55(14) .
N2 C1 Ru1 133.54(15) .
N1 C2 C3 101.75(17) .
N1 C2 H2A 111.4 .
C3 C2 H2A 111.4 .
N1 C2 H2B 111.4 .
C3 C2 H2B 111.4 .
H2A C2 H2B 109.3 .
N2 C3 C2 102.35(17) .
N2 C3 H3A 111.3 .
C2 C3 H3A 111.3 .
N2 C3 H3B 111.3 .
C2 C3 H3B 111.3 .
H3A C3 H3B 109.2 .
C5 C4 C9 121.50(19) .
C5 C4 N1 120.56(18) .
C9 C4 N1 117.93(18) .
C4 C5 C6 117.74(19) .
C4 C5 C10 121.75(19) .
C6 C5 C10 120.51(19) .
C7 C6 C5 122.2(2) .
C7 C6 H6A 118.9 .
C5 C6 H6A 118.9 .
C6 C7 C8 118.5(2) .
C6 C7 C11 121.2(2) .
C8 C7 C11 120.3(2) .
C9 C8 C7 121.6(2) .
C9 C8 H8A 119.2 .
C7 C8 H8A 119.2 .
C8 C9 C4 118.36(19) .
C8 C9 C12 121.2(2) .
C4 C9 C12 120.47(19) .
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 .
C7 C11 H11A 109.5 .
C7 C11 H11B 109.5 .
H11A C11 H11B 109.5 .
C7 C11 H11C 109.5 .
H11A C11 H11C 109.5 .
H11B C11 H11C 109.5 .
C9 C12 H12A 109.5 .
C9 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
C9 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
C18 C13 C14 121.77(19) .
C18 C13 N2 118.79(19) .
C14 C13 N2 119.44(19) .
C15 C14 C13 118.0(2) .
C15 C14 C19 121.0(2) .
C13 C14 C19 120.95(19) .
C16 C15 C14 121.8(2) .
C16 C15 H15A 119.1 .
C14 C15 H15A 119.1 .
C15 C16 C17 118.6(2) .
C15 C16 C20 121.2(2) .
C17 C16 C20 120.3(2) .
C18 C17 C16 121.8(2) .
C18 C17 H17A 119.1 .
C16 C17 H17A 119.1 .
C17 C18 C13 118.1(2) .
C17 C18 C21 121.5(2) .
C13 C18 C21 120.3(2) .
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 .
C16 C20 H20A 109.5 .
C16 C20 H20B 109.5 .
H20A C20 H20B 109.5 .
C16 C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
C18 C21 H21A 109.5 .
C18 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
C18 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
O1 C22 C23 122.17(19) .
O1 C22 C27 117.90(18) .
C23 C22 C27 119.93(19) .
C22 C23 C24 119.8(2) .
C22 C23 H23A 120.1 .
C24 C23 H23A 120.1 .
C25 C24 C23 120.5(2) .
C25 C24 H24A 119.8 .
C23 C24 H24A 119.8 .
C24 C25 C26 120.3(2) .
C24 C25 H25A 119.9 .
C26 C25 H25A 119.9 .
C27 C26 C25 120.1(2) .
C27 C26 H26A 119.9 .
C25 C26 H26A 119.9 .
O2 C27 C26 123.22(19) .
O2 C27 C22 117.33(17) .
C26 C27 C22 119.46(19) .
C29 C28 Ru1 118.69(14) .
C29 C28 H28A 120.7 .
Ru1 C28 H28A 120.7 .
C30 C29 C34 119.12(19) .
C30 C29 C28 123.92(19) .
C34 C29 C28 116.96(18) .
C31 C30 C29 120.6(2) .
C31 C30 H30A 119.7 .
C29 C30 H30A 119.7 .
C30 C31 C32 119.2(2) .
C30 C31 H31A 120.4 .
C32 C31 H31A 120.4 .
C31 C32 C33 121.6(2) .
C31 C32 H32A 119.2 .
C33 C32 H32A 119.2 .
C34 C33 C32 118.4(2) .
C34 C33 H33A 120.8 .
C32 C33 H33A 120.8 .
O3 C34 C33 126.41(18) .
O3 C34 C29 112.60(17) .
C33 C34 C29 120.98(19) .
O3 C35 C37 110.68(18) .
O3 C35 C36 112.12(17) .
C37 C35 C36 114.73(19) .
O3 C35 H35A 106.2 .
C37 C35 H35A 106.2 .
C36 C35 H35A 106.2 .
C35 C36 H36A 109.5 .
C35 C36 H36B 109.5 .
H36A C36 H36B 109.5 .
C35 C36 H36C 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
C35 C37 H37A 109.5 .
C35 C37 H37B 109.5 .
H37A C37 H37B 109.5 .
C35 C37 H37C 109.5 .
H37A C37 H37C 109.5 .
H37B C37 H37C 109.5 .
Cl2 C1S Cl1 111.35(13) .
Cl2 C1S H1S1 109.4 .
Cl1 C1S H1S1 109.4 .
Cl2 C1S H1S2 109.4 .
Cl1 C1S H1S2 109.4 .
H1S1 C1S H1S2 108.0 .
C4S C2S C3S 120.2(2) 3_675
C4S C2S H2S 119.9 3_675
C3S C2S H2S 119.9 .
C2S C3S C4S 120.3(2) .
C2S C3S H3S 119.9 .
C4S C3S H3S 119.9 .
C2S C4S C3S 119.5(2) 3_675
C2S C4S H4S 120.3 3_675
C3S C4S H4S 120.3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C28 1.828(2) .
Ru1 O2 1.9956(14) .
Ru1 C1 2.015(2) .
Ru1 O1 2.0196(13) .
Ru1 O3 2.1922(14) .
O1 C22 1.345(2) .
O2 C27 1.349(2) .
O3 C34 1.388(2) .
O3 C35 1.482(2) .
N1 C1 1.344(3) .
N1 C4 1.436(3) .
N1 C2 1.468(3) .
N2 C1 1.347(3) .
N2 C13 1.431(3) .
N2 C3 1.478(3) .
C2 C3 1.520(3) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.392(3) .
C4 C9 1.405(3) .
C5 C6 1.397(3) .
C5 C10 1.506(3) .
C6 C7 1.382(3) .
C6 H6A 0.9500 .
C7 C8 1.393(3) .
C7 C11 1.511(3) .
C8 C9 1.384(3) .
C8 H8A 0.9500 .
C9 C12 1.505(3) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
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 C18 1.398(3) .
C13 C14 1.398(3) .
C14 C15 1.393(3) .
C14 C19 1.507(3) .
C15 C16 1.390(3) .
C15 H15A 0.9500 .
C16 C17 1.390(3) .
C16 C20 1.508(3) .
C17 C18 1.390(3) .
C17 H17A 0.9500 .
C18 C21 1.500(3) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.389(3) .
C22 C27 1.417(3) .
C23 C24 1.397(3) .
C23 H23A 0.9500 .
C24 C25 1.383(4) .
C24 H24A 0.9500 .
C25 C26 1.396(3) .
C25 H25A 0.9500 .
C26 C27 1.391(3) .
C26 H26A 0.9500 .
C28 C29 1.449(3) .
C28 H28A 0.9500 .
C29 C30 1.394(3) .
C29 C34 1.403(3) .
C30 C31 1.387(3) .
C30 H30A 0.9500 .
C31 C32 1.391(3) .
C31 H31A 0.9500 .
C32 C33 1.394(3) .
C32 H32A 0.9500 .
C33 C34 1.389(3) .
C33 H33A 0.9500 .
C35 C37 1.499(3) .
C35 C36 1.516(3) .
C35 H35A 1.0000 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C1S Cl2 1.762(2) .
C1S Cl1 1.781(2) .
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
C2S C4S 1.379(4) 3_675
C2S C3S 1.386(4) .
C2S H2S 0.9500 .
C3S C4S 1.390(3) .
C3S H3S 0.9500 .
C4S C2S 1.379(4) 3_675
C4S H4S 0.9500 .
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
C28 Ru1 O1 C22 -111.65(13) . .
O2 Ru1 O1 C22 2.25(12) . .
C1 Ru1 O1 C22 152.66(13) . .
O3 Ru1 O1 C22 -50.4(3) . .
C28 Ru1 O2 C27 89.54(14) . .
C1 Ru1 O2 C27 -77.75(18) . .
O1 Ru1 O2 C27 -2.92(12) . .
O3 Ru1 O2 C27 168.56(12) . .
C28 Ru1 O3 C34 8.80(13) . .
O2 Ru1 O3 C34 -105.84(13) . .
C1 Ru1 O3 C34 102.73(13) . .
O1 Ru1 O3 C34 -53.7(3) . .
C28 Ru1 O3 C35 165.22(16) . .
O2 Ru1 O3 C35 50.58(15) . .
C1 Ru1 O3 C35 -100.86(15) . .
O1 Ru1 O3 C35 102.7(3) . .
C4 N1 C1 N2 171.42(17) . .
C2 N1 C1 N2 -6.0(2) . .
C4 N1 C1 Ru1 -15.6(2) . .
C2 N1 C1 Ru1 167.01(15) . .
C13 N2 C1 N1 -178.72(18) . .
C3 N2 C1 N1 -5.2(2) . .
C13 N2 C1 Ru1 9.7(3) . .
C3 N2 C1 Ru1 -176.74(16) . .
C28 Ru1 C1 N1 -175.08(16) . .
O2 Ru1 C1 N1 -6.7(2) . .
O1 Ru1 C1 N1 -80.20(15) . .
O3 Ru1 C1 N1 104.08(15) . .
C28 Ru1 C1 N2 -4.3(2) . .
O2 Ru1 C1 N2 164.09(15) . .
O1 Ru1 C1 N2 90.61(19) . .
O3 Ru1 C1 N2 -85.1(2) . .
C1 N1 C2 C3 13.9(2) . .
C4 N1 C2 C3 -163.49(19) . .
C1 N2 C3 C2 13.4(2) . .
C13 N2 C3 C2 -172.67(19) . .
N1 C2 C3 N2 -15.1(2) . .
C1 N1 C4 C5 99.0(2) . .
C2 N1 C4 C5 -83.8(3) . .
C1 N1 C4 C9 -82.1(2) . .
C2 N1 C4 C9 95.0(2) . .
C9 C4 C5 C6 3.7(3) . .
N1 C4 C5 C6 -177.52(18) . .
C9 C4 C5 C10 -176.01(19) . .
N1 C4 C5 C10 2.8(3) . .
C4 C5 C6 C7 -0.4(3) . .
C10 C5 C6 C7 179.25(19) . .
C5 C6 C7 C8 -2.1(3) . .
C5 C6 C7 C11 178.2(2) . .
C6 C7 C8 C9 1.4(3) . .
C11 C7 C8 C9 -178.8(2) . .
C7 C8 C9 C4 1.7(3) . .
C7 C8 C9 C12 -177.1(2) . .
C5 C4 C9 C8 -4.3(3) . .
N1 C4 C9 C8 176.87(18) . .
C5 C4 C9 C12 174.52(19) . .
N1 C4 C9 C12 -4.3(3) . .
C1 N2 C13 C18 -94.2(2) . .
C3 N2 C13 C18 92.7(2) . .
C1 N2 C13 C14 86.4(3) . .
C3 N2 C13 C14 -86.7(2) . .
C18 C13 C14 C15 0.2(3) . .
N2 C13 C14 C15 179.56(18) . .
C18 C13 C14 C19 177.53(19) . .
N2 C13 C14 C19 -3.1(3) . .
C13 C14 C15 C16 0.5(3) . .
C19 C14 C15 C16 -176.9(2) . .
C14 C15 C16 C17 -0.5(3) . .
C14 C15 C16 C20 179.2(2) . .
C15 C16 C17 C18 -0.3(3) . .
C20 C16 C17 C18 -179.9(2) . .
C16 C17 C18 C13 0.9(3) . .
C16 C17 C18 C21 178.7(2) . .
C14 C13 C18 C17 -0.8(3) . .
N2 C13 C18 C17 179.75(18) . .
C14 C13 C18 C21 -178.69(19) . .
N2 C13 C18 C21 1.9(3) . .
Ru1 O1 C22 C23 178.24(15) . .
Ru1 O1 C22 C27 -1.2(2) . .
O1 C22 C23 C24 -178.64(18) . .
C27 C22 C23 C24 0.8(3) . .
C22 C23 C24 C25 -0.3(3) . .
C23 C24 C25 C26 -0.1(3) . .
C24 C25 C26 C27 -0.1(3) . .
Ru1 O2 C27 C26 -176.67(16) . .
Ru1 O2 C27 C22 3.1(2) . .
C25 C26 C27 O2 -179.61(19) . .
C25 C26 C27 C22 0.6(3) . .
O1 C22 C27 O2 -1.3(3) . .
C23 C22 C27 O2 179.22(17) . .
O1 C22 C27 C26 178.51(18) . .
C23 C22 C27 C26 -1.0(3) . .
O2 Ru1 C28 C29 79.38(16) . .
C1 Ru1 C28 C29 -107.11(15) . .
O1 Ru1 C28 C29 164.15(15) . .
O3 Ru1 C28 C29 -6.30(14) . .
Ru1 C28 C29 C30 -175.69(15) . .
Ru1 C28 C29 C34 3.1(2) . .
C34 C29 C30 C31 -1.9(3) . .
C28 C29 C30 C31 176.91(19) . .
C29 C30 C31 C32 -0.2(3) . .
C30 C31 C32 C33 1.6(3) . .
C31 C32 C33 C34 -0.8(3) . .
C35 O3 C34 C33 16.6(3) . .
Ru1 O3 C34 C33 171.98(18) . .
C35 O3 C34 C29 -164.66(18) . .
Ru1 O3 C34 C29 -9.3(2) . .
C32 C33 C34 O3 177.31(19) . .
C32 C33 C34 C29 -1.4(3) . .
C30 C29 C34 O3 -176.15(17) . .
C28 C29 C34 O3 5.0(3) . .
C30 C29 C34 C33 2.7(3) . .
C28 C29 C34 C33 -176.20(19) . .
C34 O3 C35 C37 62.6(2) . .
Ru1 O3 C35 C37 -90.67(19) . .
C34 O3 C35 C36 -66.9(3) . .
Ru1 O3 C35 C36 139.84(15) . .
C4S C2S C3S C4S 0.2(4) 3_675 .
C2S C3S C4S C2S -0.2(4) . 3_675
