#------------------------------------------------------------------------------
#$Date: 2025-07-30 08:51:54 +0300 (Wed, 30 Jul 2025) $
#$Revision: 301408 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/84/4518441.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_4518441
loop_
_publ_author_name
'Gupta, Saswata'
'Sabbasani, Venkata R.'
'Su, Siyuan'
'Wink, Donald J.'
'Lee, Daesung'
_publ_section_title
;
 Alkene-Chelated Ruthenium Alkylidenes: A Missing Link to New Catalysts
;
_journal_issue                   4
_journal_name_full               'ACS Catalysis'
_journal_page_first              1977
_journal_page_last               1987
_journal_paper_doi               10.1021/acscatal.0c04972
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C37.5 H39 Cl5 N3 O2 Ru'
_chemical_formula_weight         842.03
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_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                 92.134(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.5436(12)
_cell_length_b                   16.2686(10)
_cell_length_c                   25.2292(14)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.4767
_cell_measurement_theta_min      2.2561
_cell_volume                     8016.0(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  CCD
_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  0.0842
_diffrn_reflns_av_sigmaI/netI    0.0985
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            60908
_diffrn_reflns_theta_full        24.27
_diffrn_reflns_theta_max         24.27
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.9502
_exptl_absorpt_correction_T_min  0.6859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.928
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.879
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         12846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.879
_refine_ls_R_factor_all          0.1990
_refine_ls_R_factor_gt           0.1476
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3100
_refine_ls_wR_factor_ref         0.3245
_reflns_number_gt                8422
_reflns_number_total             12846
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs0c04972_si_014.cif
_cod_data_source_block           Compound13p'
_cod_depositor_comments
;
Adding full bibliography for 4518430--4518444.cif.

2025-07-29
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C75 H78 Cl10 N6 O4 Ru2'
_cod_original_formula_weight         1684.07
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_Hall     'P -2yn'
_cod_database_code               4518441
_publ_contact_phone              312-413-7383
_publ_contact_fax                312-996-0431
_publ_contact_email              dwink@uic.edu
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.66771(5) 0.71406(6) 0.16468(4) 0.0343(3) Uani 1 1 d . . .
Cl1 Cl 0.78180(16) 0.7601(2) 0.17557(14) 0.0558(9) Uani 1 1 d . . .
Cl2 Cl 0.7058(2) 0.5916(2) 0.12429(16) 0.0760(12) Uani 1 1 d . . .
C1 C 0.7674(6) 0.6088(7) 0.2624(5) 0.040(3) Uani 1 1 d . . .
H1A H 0.7476 0.5542 0.2620 0.048 Uiso 1 1 calc R . .
H1B H 0.7889 0.6183 0.2289 0.048 Uiso 1 1 calc R . .
O2 O 0.8156(4) 0.6169(5) 0.3049(4) 0.051(2) Uani 1 1 d . . .
C3 C 0.7960(6) 0.6823(9) 0.3383(5) 0.059(4) Uani 1 1 d . . .
H3C H 0.8300 0.7257 0.3389 0.071 Uiso 1 1 calc R . .
H3D H 0.7903 0.6631 0.3742 0.071 Uiso 1 1 calc R . .
C4 C 0.7285(6) 0.7126(8) 0.3140(5) 0.046(3) Uani 1 1 d . . .
H4 H 0.7019 0.7542 0.3280 0.055 Uiso 1 1 calc R . .
C5 C 0.7133(5) 0.6725(6) 0.2713(4) 0.028(3) Uani 1 1 d . . .
C6 C 0.6547(5) 0.6801(6) 0.2333(4) 0.028(3) Uani 1 1 d . . .
C7 C 0.5932(5) 0.6421(6) 0.2518(4) 0.028(3) Uani 1 1 d . . .
N8 N 0.5319(4) 0.6237(5) 0.2209(4) 0.028(2) Uani 1 1 d . . .
C9 C 0.5241(7) 0.6388(7) 0.1692(5) 0.044(3) Uani 1 1 d . . .
O9 O 0.5696(4) 0.6729(5) 0.1442(3) 0.040(2) Uani 1 1 d . . .
C10 C 0.4612(6) 0.6106(9) 0.1372(5) 0.054(4) Uani 1 1 d . . .
C11 C 0.4845(6) 0.5864(7) 0.2556(5) 0.034(3) Uani 1 1 d . . .
C12 C 0.4170(6) 0.5583(8) 0.2474(5) 0.053(4) Uani 1 1 d . . .
H69 H 0.3946 0.5637 0.2144 0.064 Uiso 1 1 calc R . .
C13 C 0.3855(7) 0.5232(8) 0.2882(6) 0.060(4) Uani 1 1 d . . .
H70 H 0.3414 0.5025 0.2826 0.072 Uiso 1 1 calc R . .
C14 C 0.4166(7) 0.5170(9) 0.3380(6) 0.063(4) Uani 1 1 d . . .
H71 H 0.3935 0.4930 0.3655 0.076 Uiso 1 1 calc R . .
C15 C 0.4816(7) 0.5464(8) 0.3468(5) 0.053(4) Uani 1 1 d . . .
H72 H 0.5028 0.5435 0.3803 0.064 Uiso 1 1 calc R . .
C16 C 0.5156(6) 0.5807(7) 0.3043(4) 0.033(3) Uani 1 1 d . . .
C17 C 0.5826(5) 0.6149(6) 0.3022(4) 0.030(3) Uani 1 1 d . . .
H66 H 0.6143 0.6181 0.3305 0.036 Uiso 1 1 calc R . .
C20 C 0.6297(5) 0.8301(7) 0.1638(4) 0.035(3) Uani 1 1 d . . .
N21 N 0.6466(5) 0.8801(6) 0.1217(4) 0.050(3) Uani 1 1 d . . .
C22 C 0.6019(8) 0.9526(9) 0.1182(6) 0.076(5) Uani 1 1 d . . .
H43A H 0.5683 0.9474 0.0891 0.091 Uiso 1 1 calc R . .
H43B H 0.6282 1.0024 0.1135 0.091 Uiso 1 1 calc R . .
C23 C 0.5675(7) 0.9526(7) 0.1714(6) 0.062(4) Uani 1 1 d . . .
H23A H 0.5867 0.9947 0.1948 0.074 Uiso 1 1 calc R . .
H23B H 0.5185 0.9608 0.1669 0.074 Uiso 1 1 calc R . .
N25 N 0.5841(5) 0.8681(6) 0.1917(4) 0.042(3) Uani 1 1 d . . .
C31 C 0.6971(7) 0.8688(8) 0.0825(5) 0.046(3) Uani 1 1 d . . .
C32 C 0.6820(9) 0.8203(10) 0.0397(6) 0.080(5) Uani 1 1 d . . .
C33 C 0.7333(11) 0.8172(12) 0.0002(6) 0.103(6) Uani 1 1 d . . .
H58 H 0.7256 0.7841 -0.0295 0.123 Uiso 1 1 calc R . .
C34 C 0.7925(11) 0.8606(11) 0.0047(7) 0.097(6) Uani 1 1 d . . .
C35 C 0.8035(8) 0.9062(8) 0.0488(5) 0.067(4) Uani 1 1 d . . .
H60 H 0.8441 0.9357 0.0524 0.080 Uiso 1 1 calc R . .
C36 C 0.7574(7) 0.9114(8) 0.0890(5) 0.050(3) Uani 1 1 d . . .
C37 C 0.6149(10) 0.7722(13) 0.0315(7) 0.128(8) Uani 1 1 d . . .
H57A H 0.5891 0.7755 0.0631 0.192 Uiso 1 1 calc R . .
H57B H 0.6249 0.7158 0.0241 0.192 Uiso 1 1 calc R . .
H57C H 0.5886 0.7954 0.0023 0.192 Uiso 1 1 calc R . .
C38 C 0.8426(13) 0.8552(14) -0.0388(9) 0.179(13) Uani 1 1 d . . .
H30G H 0.8325 0.8970 -0.0647 0.269 Uiso 1 1 calc R . .
H30H H 0.8393 0.8021 -0.0552 0.269 Uiso 1 1 calc R . .
H30I H 0.8882 0.8631 -0.0241 0.269 Uiso 1 1 calc R . .
C39 C 0.7744(7) 0.9623(7) 0.1358(5) 0.059(4) Uani 1 1 d . . .
H62A H 0.7459 0.9468 0.1643 0.089 Uiso 1 1 calc R . .
H62B H 0.7667 1.0192 0.1272 0.089 Uiso 1 1 calc R . .
H62C H 0.8216 0.9543 0.1464 0.089 Uiso 1 1 calc R . .
C41 C 0.5624(6) 0.8465(6) 0.2435(4) 0.033(3) Uani 1 1 d . . .
C42 C 0.6051(6) 0.8638(7) 0.2863(5) 0.040(3) Uani 1 1 d . . .
C43 C 0.5805(6) 0.8418(7) 0.3360(5) 0.045(3) Uani 1 1 d . . .
H49 H 0.6078 0.8536 0.3660 0.055 Uiso 1 1 calc R . .
C44 C 0.5184(7) 0.8038(8) 0.3429(5) 0.045(3) Uani 1 1 d . . .
C45 C 0.4772(6) 0.7924(7) 0.2989(5) 0.044(3) Uani 1 1 d . . .
H52 H 0.4342 0.7689 0.3027 0.053 Uiso 1 1 calc R . .
C46 C 0.4973(6) 0.8151(7) 0.2473(5) 0.038(3) Uani 1 1 d . . .
C47 C 0.6730(6) 0.9061(8) 0.2806(6) 0.060(4) Uani 1 1 d . . .
C48 C 0.4954(8) 0.7798(10) 0.3963(5) 0.078(5) Uani 1 1 d . . .
H49A H 0.4544 0.8092 0.4040 0.117 Uiso 1 1 calc R . .
H48A H 0.5306 0.7928 0.4226 0.117 Uiso 1 1 calc R . .
H51C H 0.4864 0.7218 0.3969 0.117 Uiso 1 1 calc R . .
C49 C 0.4471(6) 0.8081(9) 0.2018(5) 0.056(4) Uani 1 1 d . . .
H102 H 0.4711 0.7996 0.1697 0.083 Uiso 1 1 calc R . .
H100 H 0.4206 0.8577 0.1989 0.083 Uiso 1 1 calc R . .
H54C H 0.4172 0.7623 0.2075 0.083 Uiso 1 1 calc R . .
Ru51 Ru 0.33088(5) 0.22942(5) 0.32867(3) 0.0309(3) Uani 1 1 d . . .
Cl51 Cl 0.28571(18) 0.3486(2) 0.36923(13) 0.0588(10) Uani 1 1 d . . .
C51 C 0.2346(6) 0.3415(7) 0.2321(5) 0.044(3) Uani 1 1 d . . .
H51A H 0.2116 0.3292 0.2646 0.053 Uiso 1 1 calc R . .
H50A H 0.2546 0.3960 0.2353 0.053 Uiso 1 1 calc R . .
Cl52 Cl 0.21940(15) 0.1778(2) 0.31184(13) 0.0532(9) Uani 1 1 d . . .
O52 O 0.1881(4) 0.3383(5) 0.1886(4) 0.056(2) Uani 1 1 d . . .
C53 C 0.2073(7) 0.2740(9) 0.1548(5) 0.059(4) Uani 1 1 d . . .
H53A H 0.2143 0.2945 0.1193 0.070 Uiso 1 1 calc R . .
H53B H 0.1724 0.2316 0.1529 0.070 Uiso 1 1 calc R . .
C54 C 0.2728(6) 0.2411(8) 0.1791(5) 0.047(3) Uani 1 1 d . . .
H54 H 0.2982 0.1990 0.1646 0.056 Uiso 1 1 calc R . .
C55 C 0.2894(5) 0.2788(7) 0.2229(4) 0.034(3) Uani 1 1 d . . .
C56 C 0.3469(5) 0.2670(6) 0.2617(4) 0.030(3) Uani 1 1 d . . .
C57 C 0.4093(6) 0.3048(6) 0.2443(4) 0.033(3) Uani 1 1 d . . .
N58 N 0.4694(4) 0.3192(5) 0.2768(4) 0.032(2) Uani 1 1 d . . .
C59 C 0.4738(6) 0.3060(7) 0.3299(5) 0.039(3) Uani 1 1 d . . .
O59 O 0.4253(4) 0.2735(4) 0.3534(3) 0.0354(19) Uani 1 1 d . . .
C60 C 0.5351(6) 0.3284(8) 0.3633(5) 0.058(4) Uani 1 1 d . . .
H34A H 0.5482 0.3840 0.3558 0.087 Uiso 1 1 calc R . .
H34B H 0.5722 0.2920 0.3557 0.087 Uiso 1 1 calc R . .
H34C H 0.5247 0.3237 0.4001 0.087 Uiso 1 1 calc R . .
C61 C 0.5190(6) 0.3568(7) 0.2441(6) 0.046(3) Uani 1 1 d . . .
C62 C 0.5864(7) 0.3815(8) 0.2560(6) 0.061(4) Uani 1 1 d . . .
H31 H 0.6058 0.3738 0.2899 0.073 Uiso 1 1 calc R . .
C63 C 0.6218(8) 0.4157(11) 0.2184(8) 0.080(5) Uani 1 1 d . . .
H30 H 0.6664 0.4330 0.2263 0.096 Uiso 1 1 calc R . .
C64 C 0.5937(9) 0.4270(9) 0.1662(9) 0.090(6) Uani 1 1 d . . .
H29 H 0.6195 0.4514 0.1403 0.108 Uiso 1 1 calc R . .
C65 C 0.5278(9) 0.4015(8) 0.1544(6) 0.073(5) Uani 1 1 d . . .
H28 H 0.5087 0.4082 0.1203 0.088 Uiso 1 1 calc R . .
C66 C 0.4896(6) 0.3651(7) 0.1942(6) 0.045(3) Uani 1 1 d . . .
C67 C 0.4210(6) 0.3334(7) 0.1949(5) 0.044(3) Uani 1 1 d . . .
H32 H 0.3897 0.3325 0.1663 0.052 Uiso 1 1 calc R . .
C70 C 0.3670(6) 0.1148(6) 0.3273(4) 0.029(3) Uani 1 1 d . . .
N71 N 0.4114(5) 0.0741(5) 0.2952(3) 0.035(2) Uani 1 1 d . . .
C72 C 0.4290(7) -0.0103(7) 0.3142(5) 0.053(4) Uani 1 1 d . . .
H4A H 0.4781 -0.0191 0.3154 0.063 Uiso 1 1 calc R . .
H4B H 0.4072 -0.0519 0.2918 0.063 Uiso 1 1 calc R . .
C73 C 0.4007(6) -0.0108(7) 0.3694(4) 0.040(3) Uani 1 1 d . . .
H3A H 0.3722 -0.0587 0.3747 0.048 Uiso 1 1 calc R . .
H3B H 0.4372 -0.0096 0.3965 0.048 Uiso 1 1 calc R . .
N74 N 0.3600(5) 0.0655(6) 0.3696(3) 0.038(2) Uani 1 1 d . . .
C81 C 0.4309(6) 0.0969(7) 0.2431(5) 0.036(3) Uani 1 1 d . . .
C82 C 0.3890(6) 0.0818(7) 0.2006(5) 0.036(3) Uani 1 1 d . . .
C83 C 0.4115(8) 0.1011(9) 0.1516(6) 0.067(4) Uani 1 1 d . . .
H8 H 0.3835 0.0901 0.1219 0.080 Uiso 1 1 calc R . .
C84 C 0.4778(8) 0.1381(9) 0.1448(6) 0.062(4) Uani 1 1 d . . .
C85 C 0.5170(7) 0.1511(8) 0.1888(6) 0.050(3) Uani 1 1 d . . .
H10 H 0.5594 0.1761 0.1853 0.060 Uiso 1 1 calc R . .
C86 C 0.4978(6) 0.1293(7) 0.2386(5) 0.041(3) Uani 1 1 d . . .
C87 C 0.3207(7) 0.0434(8) 0.2074(5) 0.063(4) Uani 1 1 d . . .
H87A H 0.3261 -0.0065 0.2274 0.095 Uiso 1 1 calc R . .
H87B H 0.2999 0.0314 0.1732 0.095 Uiso 1 1 calc R . .
H87C H 0.2920 0.0807 0.2260 0.095 Uiso 1 1 calc R . .
C88 C 0.4994(9) 0.1605(11) 0.0895(6) 0.109(7) Uani 1 1 d . . .
H13A H 0.4956 0.2189 0.0846 0.163 Uiso 1 1 calc R . .
H13B H 0.4702 0.1329 0.0637 0.163 Uiso 1 1 calc R . .
H13C H 0.5459 0.1438 0.0851 0.163 Uiso 1 1 calc R . .
C89 C 0.5473(6) 0.1369(7) 0.2848(5) 0.053(4) Uani 1 1 d . . .
H12A H 0.5738 0.0875 0.2882 0.079 Uiso 1 1 calc R . .
H12B H 0.5226 0.1456 0.3165 0.079 Uiso 1 1 calc R . .
H12C H 0.5772 0.1827 0.2793 0.079 Uiso 1 1 calc R . .
C91 C 0.3227(7) 0.0852(7) 0.4158(4) 0.043(3) Uani 1 1 d . . .
C92 C 0.3561(8) 0.1319(8) 0.4553(5) 0.059(4) Uani 1 1 d . . .
C93 C 0.3177(11) 0.1485(10) 0.5001(6) 0.084(5) Uani 1 1 d . . .
H17 H 0.3384 0.1792 0.5273 0.100 Uiso 1 1 calc R . .
C94 C 0.2527(11) 0.1228(11) 0.5061(6) 0.081(5) Uani 1 1 d . . .
C95 C 0.2228(8) 0.0751(10) 0.4661(6) 0.076(5) Uani 1 1 d . . .
H19 H 0.1783 0.0565 0.4697 0.091 Uiso 1 1 calc R . .
C96 C 0.2571(7) 0.0538(8) 0.4203(5) 0.055(4) Uani 1 1 d . . .
C97 C 0.4286(8) 0.1576(10) 0.4547(6) 0.077(5) Uani 1 1 d . . .
H30A H 0.4574 0.1127 0.4662 0.115 Uiso 1 1 calc R . .
H30B H 0.4359 0.2035 0.4782 0.115 Uiso 1 1 calc R . .
H30C H 0.4396 0.1733 0.4194 0.115 Uiso 1 1 calc R . .
C98 C 0.2160(12) 0.1373(14) 0.5555(7) 0.145(9) Uani 1 1 d . . .
H30D H 0.2195 0.0893 0.5776 0.218 Uiso 1 1 calc R . .
H30E H 0.1687 0.1486 0.5469 0.218 Uiso 1 1 calc R . .
H30F H 0.2360 0.1834 0.5740 0.218 Uiso 1 1 calc R . .
C99 C 0.2246(7) -0.0025(9) 0.3794(5) 0.062(4) Uani 1 1 d . . .
H99A H 0.2388 0.0131 0.3448 0.093 Uiso 1 1 calc R . .
H99B H 0.1757 0.0015 0.3806 0.093 Uiso 1 1 calc R . .
H99C H 0.2385 -0.0581 0.3867 0.093 Uiso 1 1 calc R . .
C100 C 0.8548(11) 0.1121(13) 0.9932(7) 0.122(7) Uani 1 1 d . . .
H80A H 0.8462 0.1579 0.9692 0.147 Uiso 1 1 calc R . .
H80B H 0.8246 0.0673 0.9824 0.147 Uiso 1 1 calc R . .
Cl92 Cl 0.9391(3) 0.0810(5) 0.9899(3) 0.162(2) Uani 1 1 d . . .
Cl93 Cl 0.8384(3) 0.1413(3) 1.0572(2) 0.134(2) Uani 1 1 d . . .
C101 C 0.6417(16) 0.137(3) 0.9444(13) 0.37(4) Uani 1 1 d . . .
H10C H 0.6304 0.1100 0.9109 0.450 Uiso 1 1 calc R . .
H10D H 0.6804 0.1725 0.9384 0.450 Uiso 1 1 calc R . .
Cl94 Cl 0.6673(7) 0.0692(13) 0.9832(6) 0.397(11) Uani 1 1 d . . .
Cl95 Cl 0.5744(5) 0.1992(11) 0.9578(4) 0.367(10) Uani 1 1 d . . .
C102 C 0.6512(13) 0.101(2) 0.4473(10) 0.221(17) Uani 1 1 d . . .
H10A H 0.6968 0.0774 0.4512 0.266 Uiso 1 1 calc R . .
H10B H 0.6541 0.1477 0.4239 0.266 Uiso 1 1 calc R . .
Cl97 Cl 0.6307(6) 0.1330(7) 0.5029(3) 0.266 Uani 1 1 d . . .
Cl96 Cl 0.5995(4) 0.0291(5) 0.4161(3) 0.188 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 0.0000 0.0000 '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'
Cl Cl 0.1484 0.1585 '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'
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
C6 Ru1 C20 103.1(4) . . ?
C6 Ru1 O9 88.8(4) . . ?
C20 Ru1 O9 87.9(4) . . ?
C6 Ru1 Cl1 98.5(3) . . ?
C20 Ru1 Cl1 92.9(3) . . ?
O9 Ru1 Cl1 172.2(2) . . ?
C6 Ru1 Cl2 102.0(3) . . ?
C20 Ru1 Cl2 153.9(3) . . ?
O9 Ru1 Cl2 85.6(2) . . ?
Cl1 Ru1 Cl2 90.38(13) . . ?
O2 C1 C5 106.1(9) . . ?
O2 C1 H1A 110.5 . . ?
C5 C1 H1A 110.5 . . ?
O2 C1 H1B 110.5 . . ?
C5 C1 H1B 110.5 . . ?
H1A C1 H1B 108.7 . . ?
C1 O2 C3 109.6(9) . . ?
O2 C3 C4 104.7(10) . . ?
O2 C3 H3C 110.8 . . ?
C4 C3 H3C 110.8 . . ?
O2 C3 H3D 110.8 . . ?
C4 C3 H3D 110.8 . . ?
H3C C3 H3D 108.9 . . ?
C5 C4 C3 110.1(11) . . ?
C5 C4 H4 125.0 . . ?
C3 C4 H4 125.0 . . ?
C4 C5 C6 130.8(10) . . ?
C4 C5 C1 109.5(10) . . ?
C6 C5 C1 119.7(10) . . ?
C7 C6 C5 113.0(9) . . ?
C7 C6 Ru1 125.2(8) . . ?
C5 C6 Ru1 120.4(7) . . ?
C17 C7 N8 106.5(9) . . ?
C17 C7 C6 126.4(9) . . ?
N8 C7 C6 127.1(9) . . ?
C9 N8 C11 128.6(10) . . ?
C9 N8 C7 123.7(9) . . ?
C11 N8 C7 107.6(8) . . ?
O9 C9 N8 121.6(11) . . ?
O9 C9 C10 116.5(11) . . ?
N8 C9 C10 121.8(11) . . ?
C9 O9 Ru1 133.6(8) . . ?
C16 C11 C12 119.9(11) . . ?
C16 C11 N8 107.8(9) . . ?
C12 C11 N8 132.3(11) . . ?
C13 C12 C11 118.7(13) . . ?
C13 C12 H69 120.6 . . ?
C11 C12 H69 120.6 . . ?
C12 C13 C14 121.8(13) . . ?
C12 C13 H70 119.1 . . ?
C14 C13 H70 119.1 . . ?
C13 C14 C15 119.9(12) . . ?
C13 C14 H71 120.1 . . ?
C15 C14 H71 120.1 . . ?
C14 C15 C16 118.8(12) . . ?
C14 C15 H72 120.6 . . ?
C16 C15 H72 120.6 . . ?
C11 C16 C15 120.8(11) . . ?
C11 C16 C17 108.7(9) . . ?
C15 C16 C17 130.5(11) . . ?
C7 C17 C16 109.4(9) . . ?
C7 C17 H66 125.3 . . ?
C16 C17 H66 125.3 . . ?
N25 C20 N21 108.7(9) . . ?
N25 C20 Ru1 133.6(9) . . ?
N21 C20 Ru1 117.1(8) . . ?
C20 N21 C31 130.0(10) . . ?
C20 N21 C22 110.9(9) . . ?
C31 N21 C22 119.0(9) . . ?
N21 C22 C23 103.3(10) . . ?
N21 C22 H43A 111.1 . . ?
C23 C22 H43A 111.1 . . ?
N21 C22 H43B 111.1 . . ?
C23 C22 H43B 111.1 . . ?
H43A C22 H43B 109.1 . . ?
N25 C23 C22 101.8(10) . . ?
N25 C23 H23A 111.4 . . ?
C22 C23 H23A 111.4 . . ?
N25 C23 H23B 111.4 . . ?
C22 C23 H23B 111.4 . . ?
H23A C23 H23B 109.3 . . ?
C20 N25 C41 127.1(9) . . ?
C20 N25 C23 113.1(10) . . ?
C41 N25 C23 118.0(9) . . ?
C32 C31 C36 123.3(13) . . ?
C32 C31 N21 119.1(13) . . ?
C36 C31 N21 117.5(11) . . ?
C31 C32 C33 115.6(15) . . ?
C31 C32 C37 124.1(15) . . ?
C33 C32 C37 120.2(15) . . ?
C34 C33 C32 122.5(15) . . ?
C34 C33 H58 118.8 . . ?
C32 C33 H58 118.8 . . ?
C33 C34 C35 117.7(14) . . ?
C33 C34 C38 119.1(16) . . ?
C35 C34 C38 123.1(18) . . ?
C34 C35 C36 123.4(15) . . ?
C34 C35 H60 118.3 . . ?
C36 C35 H60 118.3 . . ?
C35 C36 C31 117.4(12) . . ?
C35 C36 C39 119.3(13) . . ?
C31 C36 C39 123.3(12) . . ?
C32 C37 H57A 109.5 . . ?
C32 C37 H57B 109.5 . . ?
H57A C37 H57B 109.5 . . ?
C32 C37 H57C 109.5 . . ?
H57A C37 H57C 109.5 . . ?
H57B C37 H57C 109.5 . . ?
C34 C38 H30G 109.5 . . ?
C34 C38 H30H 109.5 . . ?
H30G C38 H30H 109.5 . . ?
C34 C38 H30I 109.5 . . ?
H30G C38 H30I 109.5 . . ?
H30H C38 H30I 109.5 . . ?
C36 C39 H62A 109.5 . . ?
C36 C39 H62B 109.5 . . ?
H62A C39 H62B 109.5 . . ?
C36 C39 H62C 109.5 . . ?
H62A C39 H62C 109.5 . . ?
H62B C39 H62C 109.5 . . ?
C42 C41 C46 124.0(11) . . ?
C42 C41 N25 118.4(11) . . ?
C46 C41 N25 117.3(11) . . ?
C41 C42 C43 115.5(11) . . ?
C41 C42 C47 122.2(11) . . ?
C43 C42 C47 122.2(12) . . ?
C44 C43 C42 124.1(12) . . ?
C44 C43 H49 118.0 . . ?
C42 C43 H49 118.0 . . ?
C45 C44 C43 117.0(11) . . ?
C45 C44 C48 120.9(13) . . ?
C43 C44 C48 122.0(13) . . ?
C44 C45 C46 122.4(11) . . ?
C44 C45 H52 118.8 . . ?
C46 C45 H52 118.8 . . ?
C41 C46 C45 116.6(11) . . ?
C41 C46 C49 124.0(11) . . ?
C45 C46 C49 119.3(11) . . ?
C44 C48 H49A 109.5 . . ?
C44 C48 H48A 109.5 . . ?
H49A C48 H48A 109.5 . . ?
C44 C48 H51C 109.5 . . ?
H49A C48 H51C 109.5 . . ?
H48A C48 H51C 109.5 . . ?
C46 C49 H102 109.5 . . ?
C46 C49 H100 109.5 . . ?
H102 C49 H100 109.5 . . ?
C46 C49 H54C 109.5 . . ?
H102 C49 H54C 109.5 . . ?
H100 C49 H54C 109.5 . . ?
C56 Ru51 C70 102.9(4) . . ?
C56 Ru51 O59 89.0(4) . . ?
C70 Ru51 O59 91.0(4) . . ?
C56 Ru51 Cl52 98.1(3) . . ?
C70 Ru51 Cl52 89.4(3) . . ?
O59 Ru51 Cl52 172.7(2) . . ?
C56 Ru51 Cl51 101.7(3) . . ?
C70 Ru51 Cl51 155.1(3) . . ?
O59 Ru51 Cl51 85.9(2) . . ?
Cl52 Ru51 Cl51 90.72(12) . . ?
O52 C51 C55 107.4(9) . . ?
O52 C51 H51A 110.2 . . ?
C55 C51 H51A 110.2 . . ?
O52 C51 H50A 110.2 . . ?
C55 C51 H50A 110.2 . . ?
H51A C51 H50A 108.5 . . ?
C53 O52 C51 108.8(9) . . ?
O52 C53 C54 105.1(10) . . ?
O52 C53 H53A 110.7 . . ?
C54 C53 H53A 110.7 . . ?
O52 C53 H53B 110.7 . . ?
C54 C53 H53B 110.7 . . ?
H53A C53 H53B 108.8 . . ?
C55 C54 C53 111.3(11) . . ?
C55 C54 H54 124.3 . . ?
C53 C54 H54 124.3 . . ?
C54 C55 C56 131.7(10) . . ?
C54 C55 C51 107.2(10) . . ?
C56 C55 C51 121.0(10) . . ?
C57 C56 C55 111.8(9) . . ?
C57 C56 Ru51 126.5(8) . . ?
C55 C56 Ru51 120.2(7) . . ?
C67 C57 N58 107.9(10) . . ?
C67 C57 C56 126.6(10) . . ?
N58 C57 C56 125.5(9) . . ?
C59 N58 C57 124.2(9) . . ?
C59 N58 C61 128.1(10) . . ?
C57 N58 C61 107.5(9) . . ?
O59 C59 N58 120.9(9) . . ?
O59 C59 C60 116.3(11) . . ?
N58 C59 C60 122.8(12) . . ?
C59 O59 Ru51 133.6(7) . . ?
C59 C60 H34A 109.5 . . ?
C59 C60 H34B 109.5 . . ?
H34A C60 H34B 109.5 . . ?
C59 C60 H34C 109.5 . . ?
H34A C60 H34C 109.5 . . ?
H34B C60 H34C 109.5 . . ?
C66 C61 C62 121.9(13) . . ?
C66 C61 N58 107.5(10) . . ?
C62 C61 N58 130.6(13) . . ?
C63 C62 C61 118.8(15) . . ?
C63 C62 H31 120.6 . . ?
C61 C62 H31 120.6 . . ?
C62 C63 C64 121.7(15) . . ?
C62 C63 H30 119.1 . . ?
C64 C63 H30 119.1 . . ?
C65 C64 C63 119.3(15) . . ?
C65 C64 H29 120.4 . . ?
C63 C64 H29 120.4 . . ?
C64 C65 C66 119.4(16) . . ?
C64 C65 H28 120.3 . . ?
C66 C65 H28 120.3 . . ?
C61 C66 C65 118.8(13) . . ?
C61 C66 C67 108.1(11) . . ?
C65 C66 C67 133.0(14) . . ?
C57 C67 C66 109.0(11) . . ?
C57 C67 H32 125.5 . . ?
C66 C67 H32 125.5 . . ?
N74 C70 N71 105.3(9) . . ?
N74 C70 Ru51 119.8(7) . . ?
N71 C70 Ru51 133.6(7) . . ?
C70 N71 C81 127.6(9) . . ?
C70 N71 C72 113.4(9) . . ?
C81 N71 C72 117.9(9) . . ?
N71 C72 C73 102.2(9) . . ?
N71 C72 H4A 111.3 . . ?
C73 C72 H4A 111.3 . . ?
N71 C72 H4B 111.3 . . ?
C73 C72 H4B 111.3 . . ?
H4A C72 H4B 109.2 . . ?
N74 C73 C72 102.4(8) . . ?
N74 C73 H3A 111.3 . . ?
C72 C73 H3A 111.3 . . ?
N74 C73 H3B 111.3 . . ?
C72 C73 H3B 111.3 . . ?
H3A C73 H3B 109.2 . . ?
C70 N74 C91 125.5(9) . . ?
C70 N74 C73 115.4(9) . . ?
C91 N74 C73 118.8(9) . . ?
C82 C81 C86 122.6(11) . . ?
C82 C81 N71 120.5(11) . . ?
C86 C81 N71 116.7(11) . . ?
C81 C82 C83 118.2(12) . . ?
C81 C82 C87 120.4(11) . . ?
C83 C82 C87 121.4(12) . . ?
C82 C83 C84 121.6(13) . . ?
C82 C83 H8 119.2 . . ?
C84 C83 H8 119.2 . . ?
C85 C84 C83 117.0(12) . . ?
C85 C84 C88 123.7(15) . . ?
C83 C84 C88 119.3(16) . . ?
C84 C85 C86 123.4(13) . . ?
C84 C85 H10 118.3 . . ?
C86 C85 H10 118.3 . . ?
C85 C86 C81 117.0(12) . . ?
C85 C86 C89 120.2(12) . . ?
C81 C86 C89 122.7(11) . . ?
C82 C87 H87A 109.5 . . ?
C82 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C82 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C84 C88 H13A 109.5 . . ?
C84 C88 H13B 109.5 . . ?
H13A C88 H13B 109.5 . . ?
C84 C88 H13C 109.5 . . ?
H13A C88 H13C 109.5 . . ?
H13B C88 H13C 109.5 . . ?
C86 C89 H12A 109.5 . . ?
C86 C89 H12B 109.5 . . ?
H12A C89 H12B 109.5 . . ?
C86 C89 H12C 109.5 . . ?
H12A C89 H12C 109.5 . . ?
H12B C89 H12C 109.5 . . ?
C96 C91 C92 123.5(12) . . ?
C96 C91 N74 118.9(11) . . ?
C92 C91 N74 117.6(12) . . ?
C91 C92 C93 115.4(15) . . ?
C91 C92 C97 124.7(13) . . ?
C93 C92 C97 119.7(14) . . ?
C94 C93 C92 124.3(16) . . ?
C94 C93 H17 117.9 . . ?
C92 C93 H17 117.9 . . ?
C93 C94 C95 117.6(15) . . ?
C93 C94 C98 122.2(19) . . ?
C95 C94 C98 120.0(19) . . ?
C94 C95 C96 122.6(15) . . ?
C94 C95 H19 118.7 . . ?
C96 C95 H19 118.7 . . ?
C91 C96 C95 116.6(13) . . ?
C91 C96 C99 122.5(12) . . ?
C95 C96 C99 120.9(14) . . ?
C92 C97 H30A 109.5 . . ?
C92 C97 H30B 109.5 . . ?
H30A C97 H30B 109.5 . . ?
C92 C97 H30C 109.5 . . ?
H30A C97 H30C 109.5 . . ?
H30B C97 H30C 109.5 . . ?
C94 C98 H30D 109.5 . . ?
C94 C98 H30E 109.5 . . ?
H30D C98 H30E 109.5 . . ?
C94 C98 H30F 109.5 . . ?
H30D C98 H30F 109.5 . . ?
H30E C98 H30F 109.5 . . ?
C96 C99 H99A 109.5 . . ?
C96 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C96 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
Cl93 C100 Cl92 109.6(11) . . ?
Cl93 C100 H80A 109.7 . . ?
Cl92 C100 H80A 109.7 . . ?
Cl93 C100 H80B 109.7 . . ?
Cl92 C100 H80B 109.7 . . ?
H80A C100 H80B 108.2 . . ?
Cl94 C101 Cl95 122.2(18) . . ?
Cl94 C101 H10C 106.8 . . ?
Cl95 C101 H10C 106.8 . . ?
Cl94 C101 H10D 106.8 . . ?
Cl95 C101 H10D 106.8 . . ?
H10C C101 H10D 106.6 . . ?
Cl97 C102 Cl96 118.3(14) . . ?
Cl97 C102 H10A 107.7 . . ?
Cl96 C102 H10A 107.7 . . ?
Cl97 C102 H10B 107.7 . . ?
Cl96 C102 H10B 107.7 . . ?
H10A C102 H10B 107.1 . . ?
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
Ru1 C6 1.843(10) . ?
Ru1 C20 2.028(11) . ?
Ru1 O9 2.078(8) . ?
Ru1 Cl1 2.358(3) . ?
Ru1 Cl2 2.370(3) . ?
C1 O2 1.405(13) . ?
C1 C5 1.503(14) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
O2 C3 1.419(16) . ?
C3 C4 1.516(16) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C4 C5 1.284(15) . ?
C4 H4 0.9300 . ?
C5 C6 1.472(15) . ?
C6 C7 1.445(14) . ?
C7 C17 1.370(14) . ?
C7 N8 1.435(13) . ?
N8 C9 1.331(14) . ?
N8 C11 1.432(13) . ?
C9 O9 1.241(13) . ?
C9 C10 1.517(17) . ?
C11 C16 1.354(15) . ?
C11 C12 1.404(16) . ?
C12 C13 1.346(17) . ?
C12 H69 0.9300 . ?
C13 C14 1.379(18) . ?
C13 H70 0.9300 . ?
C14 C15 1.366(18) . ?
C14 H71 0.9300 . ?
C15 C16 1.397(15) . ?
C15 H72 0.9300 . ?
C16 C17 1.427(14) . ?
C17 H66 0.9300 . ?
C20 N25 1.311(13) . ?
C20 N21 1.389(14) . ?
N21 C31 1.433(14) . ?
N21 C22 1.469(15) . ?
C22 C23 1.522(17) . ?
C22 H43A 0.9700 . ?
C22 H43B 0.9700 . ?
C23 N25 1.498(14) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
N25 C41 1.434(13) . ?
C31 C32 1.362(18) . ?
C31 C36 1.372(17) . ?
C32 C33 1.44(2) . ?
C32 C37 1.53(2) . ?
C33 C34 1.36(2) . ?
C33 H58 0.9300 . ?
C34 C35 1.35(2) . ?
C34 C38 1.50(2) . ?
C35 C36 1.384(17) . ?
C35 H60 0.9300 . ?
C36 C39 1.469(16) . ?
C37 H57A 0.9600 . ?
C37 H57B 0.9600 . ?
C37 H57C 0.9600 . ?
C38 H30G 0.9600 . ?
C38 H30H 0.9600 . ?
C38 H30I 0.9600 . ?
C39 H62A 0.9600 . ?
C39 H62B 0.9600 . ?
C39 H62C 0.9600 . ?
C41 C42 1.369(16) . ?
C41 C46 1.377(15) . ?
C42 C43 1.405(16) . ?
C42 C47 1.507(16) . ?
C43 C44 1.379(16) . ?
C43 H49 0.9300 . ?
C44 C45 1.361(17) . ?
C44 C48 1.488(16) . ?
C45 C46 1.422(16) . ?
C45 H52 0.9300 . ?
C46 C49 1.487(16) . ?
C48 H49A 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H51C 0.9600 . ?
C49 H102 0.9600 . ?
C49 H100 0.9600 . ?
C49 H54C 0.9600 . ?
Ru51 C56 1.833(11) . ?
Ru51 C70 1.995(10) . ?
Ru51 O59 2.055(7) . ?
Ru51 Cl52 2.359(3) . ?
Ru51 Cl51 2.378(3) . ?
C51 O52 1.401(13) . ?
C51 C55 1.503(15) . ?
C51 H51A 0.9700 . ?
C51 H50A 0.9700 . ?
O52 C53 1.410(15) . ?
C53 C54 1.497(16) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.295(15) . ?
C54 H54 0.9300 . ?
C55 C56 1.476(15) . ?
C56 C57 1.449(14) . ?
C57 C67 1.357(15) . ?
C57 N58 1.427(13) . ?
N58 C59 1.356(14) . ?
N58 C61 1.433(14) . ?
C59 O59 1.254(13) . ?
C59 C60 1.485(15) . ?
C60 H34A 0.9600 . ?
C60 H34B 0.9600 . ?
C60 H34C 0.9600 . ?
C61 C66 1.373(17) . ?
C61 C62 1.397(17) . ?
C62 C63 1.318(19) . ?
C62 H31 0.9300 . ?
C63 C64 1.42(2) . ?
C63 H30 0.9300 . ?
C64 C65 1.37(2) . ?
C64 H29 0.9300 . ?
C65 C66 1.404(17) . ?
C65 H28 0.9300 . ?
C66 C67 1.437(16) . ?
C67 H32 0.9300 . ?
C70 N74 1.345(12) . ?
C70 N71 1.378(13) . ?
N71 C81 1.431(13) . ?
N71 C72 1.491(14) . ?
C72 C73 1.517(15) . ?
C72 H4A 0.9700 . ?
C72 H4B 0.9700 . ?
C73 N74 1.473(13) . ?
C73 H3A 0.9700 . ?
C73 H3B 0.9700 . ?
N74 C91 1.436(14) . ?
C81 C82 1.348(15) . ?
C81 C86 1.418(16) . ?
C82 C83 1.363(17) . ?
C82 C87 1.490(16) . ?
C83 C84 1.446(19) . ?
C83 H8 0.9300 . ?
C84 C85 1.340(19) . ?
C84 C88 1.518(18) . ?
C85 C86 1.371(16) . ?
C85 H10 0.9300 . ?
C86 C89 1.491(17) . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 H13A 0.9600 . ?
C88 H13B 0.9600 . ?
C88 H13C 0.9600 . ?
C89 H12A 0.9600 . ?
C89 H12B 0.9600 . ?
C89 H12C 0.9600 . ?
C91 C96 1.387(17) . ?
C91 C92 1.396(18) . ?
C92 C93 1.41(2) . ?
C92 C97 1.478(19) . ?
C93 C94 1.35(2) . ?
C93 H17 0.9300 . ?
C94 C95 1.39(2) . ?
C94 C98 1.48(2) . ?
C95 C96 1.401(18) . ?
C95 H19 0.9300 . ?
C96 C99 1.503(18) . ?
C97 H30A 0.9600 . ?
C97 H30B 0.9600 . ?
C97 H30C 0.9600 . ?
C98 H30D 0.9600 . ?
C98 H30E 0.9600 . ?
C98 H30F 0.9600 . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C100 Cl93 1.726(18) . ?
C100 Cl92 1.73(2) . ?
C100 H80A 0.9700 . ?
C100 H80B 0.9700 . ?
C101 Cl94 1.55(3) . ?
C101 Cl95 1.70(3) . ?
C101 H10C 0.9700 . ?
C101 H10D 0.9700 . ?
C102 Cl97 1.57(2) . ?
C102 Cl96 1.71(2) . ?
C102 H10A 0.9700 . ?
C102 H10B 0.9700 . ?
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
C5 C1 O2 C3 -1.7(12) . . . . ?
C1 O2 C3 C4 2.6(12) . . . . ?
O2 C3 C4 C5 -2.6(14) . . . . ?
C3 C4 C5 C6 -178.5(10) . . . . ?
C3 C4 C5 C1 1.6(13) . . . . ?
O2 C1 C5 C4 0.0(13) . . . . ?
O2 C1 C5 C6 -179.9(8) . . . . ?
C4 C5 C6 C7 -78.4(15) . . . . ?
C1 C5 C6 C7 101.5(11) . . . . ?
C4 C5 C6 Ru1 114.2(12) . . . . ?
C1 C5 C6 Ru1 -65.9(11) . . . . ?
C20 Ru1 C6 C7 87.2(9) . . . . ?
O9 Ru1 C6 C7 -0.3(9) . . . . ?
Cl1 Ru1 C6 C7 -177.8(8) . . . . ?
Cl2 Ru1 C6 C7 -85.6(9) . . . . ?
C20 Ru1 C6 C5 -107.0(8) . . . . ?
O9 Ru1 C6 C5 165.4(8) . . . . ?
Cl1 Ru1 C6 C5 -12.1(8) . . . . ?
Cl2 Ru1 C6 C5 80.2(8) . . . . ?
C5 C6 C7 C17 12.0(15) . . . . ?
Ru1 C6 C7 C17 178.6(8) . . . . ?
C5 C6 C7 N8 -166.3(9) . . . . ?
Ru1 C6 C7 N8 0.4(15) . . . . ?
C17 C7 N8 C9 -177.6(10) . . . . ?
C6 C7 N8 C9 0.9(16) . . . . ?
C17 C7 N8 C11 1.4(11) . . . . ?
C6 C7 N8 C11 180.0(10) . . . . ?
C11 N8 C9 O9 178.9(10) . . . . ?
C7 N8 C9 O9 -2.2(17) . . . . ?
C11 N8 C9 C10 -5.0(17) . . . . ?
C7 N8 C9 C10 173.8(10) . . . . ?
N8 C9 O9 Ru1 2.4(17) . . . . ?
C10 C9 O9 Ru1 -173.9(8) . . . . ?
C6 Ru1 O9 C9 -1.0(11) . . . . ?
C20 Ru1 O9 C9 -104.2(11) . . . . ?
Cl1 Ru1 O9 C9 160.1(13) . . . . ?
Cl2 Ru1 O9 C9 101.1(10) . . . . ?
C9 N8 C11 C16 177.6(10) . . . . ?
C7 N8 C11 C16 -1.4(11) . . . . ?
C9 N8 C11 C12 -2.8(19) . . . . ?
C7 N8 C11 C12 178.2(12) . . . . ?
C16 C11 C12 C13 -2.4(18) . . . . ?
N8 C11 C12 C13 178.1(12) . . . . ?
C11 C12 C13 C14 2(2) . . . . ?
C12 C13 C14 C15 -1(2) . . . . ?
C13 C14 C15 C16 -1(2) . . . . ?
C12 C11 C16 C15 0.6(17) . . . . ?
N8 C11 C16 C15 -179.8(10) . . . . ?
C12 C11 C16 C17 -178.8(10) . . . . ?
N8 C11 C16 C17 0.8(12) . . . . ?
C14 C15 C16 C11 1.3(18) . . . . ?
C14 C15 C16 C17 -179.5(12) . . . . ?
N8 C7 C17 C16 -1.0(11) . . . . ?
C6 C7 C17 C16 -179.5(10) . . . . ?
C11 C16 C17 C7 0.1(13) . . . . ?
C15 C16 C17 C7 -179.2(12) . . . . ?
C6 Ru1 C20 N25 -25.3(12) . . . . ?
O9 Ru1 C20 N25 63.0(11) . . . . ?
Cl1 Ru1 C20 N25 -124.8(11) . . . . ?
Cl2 Ru1 C20 N25 138.5(9) . . . . ?
C6 Ru1 C20 N21 164.8(8) . . . . ?
O9 Ru1 C20 N21 -106.9(8) . . . . ?
Cl1 Ru1 C20 N21 65.4(8) . . . . ?
Cl2 Ru1 C20 N21 -31.4(13) . . . . ?
N25 C20 N21 C31 175.1(12) . . . . ?
Ru1 C20 N21 C31 -12.6(17) . . . . ?
N25 C20 N21 C22 -7.6(14) . . . . ?
Ru1 C20 N21 C22 164.7(9) . . . . ?
C20 N21 C22 C23 14.0(15) . . . . ?
C31 N21 C22 C23 -168.3(12) . . . . ?
N21 C22 C23 N25 -14.1(14) . . . . ?
N21 C20 N25 C41 -167.0(11) . . . . ?
Ru1 C20 N25 C41 22.5(18) . . . . ?
N21 C20 N25 C23 -2.7(14) . . . . ?
Ru1 C20 N25 C23 -173.2(9) . . . . ?
C22 C23 N25 C20 11.0(15) . . . . ?
C22 C23 N25 C41 176.9(11) . . . . ?
C20 N21 C31 C32 81.8(17) . . . . ?
C22 N21 C31 C32 -95.4(16) . . . . ?
C20 N21 C31 C36 -101.4(15) . . . . ?
C22 N21 C31 C36 81.4(15) . . . . ?
C36 C31 C32 C33 -1(2) . . . . ?
N21 C31 C32 C33 175.4(13) . . . . ?
C36 C31 C32 C37 -179.9(15) . . . . ?
N21 C31 C32 C37 -3(2) . . . . ?
C31 C32 C33 C34 -1(3) . . . . ?
C37 C32 C33 C34 177.8(19) . . . . ?
C32 C33 C34 C35 2(3) . . . . ?
C32 C33 C34 C38 -178.8(19) . . . . ?
C33 C34 C35 C36 -1(3) . . . . ?
C38 C34 C35 C36 180.0(19) . . . . ?
C34 C35 C36 C31 -1(2) . . . . ?
C34 C35 C36 C39 179.5(15) . . . . ?
C32 C31 C36 C35 2(2) . . . . ?
N21 C31 C36 C35 -174.4(11) . . . . ?
C32 C31 C36 C39 -178.6(13) . . . . ?
N21 C31 C36 C39 4.8(18) . . . . ?
C20 N25 C41 C42 75.6(15) . . . . ?
C23 N25 C41 C42 -88.1(13) . . . . ?
C20 N25 C41 C46 -109.2(13) . . . . ?
C23 N25 C41 C46 87.1(13) . . . . ?
C46 C41 C42 C43 4.5(16) . . . . ?
N25 C41 C42 C43 179.4(9) . . . . ?
C46 C41 C42 C47 -173.6(11) . . . . ?
N25 C41 C42 C47 1.2(16) . . . . ?
C41 C42 C43 C44 1.2(17) . . . . ?
C47 C42 C43 C44 179.3(11) . . . . ?
C42 C43 C44 C45 -4.5(18) . . . . ?
C42 C43 C44 C48 178.4(11) . . . . ?
C43 C44 C45 C46 2.5(17) . . . . ?
C48 C44 C45 C46 179.7(11) . . . . ?
C42 C41 C46 C45 -6.3(16) . . . . ?
N25 C41 C46 C45 178.8(9) . . . . ?
C42 C41 C46 C49 170.3(11) . . . . ?
N25 C41 C46 C49 -4.6(16) . . . . ?
C44 C45 C46 C41 2.6(16) . . . . ?
C44 C45 C46 C49 -174.2(11) . . . . ?
C55 C51 O52 C53 4.2(13) . . . . ?
C51 O52 C53 C54 -3.9(13) . . . . ?
O52 C53 C54 C55 2.1(15) . . . . ?
C53 C54 C55 C56 177.6(11) . . . . ?
C53 C54 C55 C51 0.4(14) . . . . ?
O52 C51 C55 C54 -2.8(13) . . . . ?
O52 C51 C55 C56 179.7(9) . . . . ?
C54 C55 C56 C57 80.1(16) . . . . ?
C51 C55 C56 C57 -103.0(11) . . . . ?
C54 C55 C56 Ru51 -112.6(13) . . . . ?
C51 C55 C56 Ru51 64.2(13) . . . . ?
C70 Ru51 C56 C57 -86.8(10) . . . . ?
O59 Ru51 C56 C57 3.9(9) . . . . ?
Cl52 Ru51 C56 C57 -178.0(9) . . . . ?
Cl51 Ru51 C56 C57 89.5(9) . . . . ?
C70 Ru51 C56 C55 107.9(8) . . . . ?
O59 Ru51 C56 C55 -161.3(8) . . . . ?
Cl52 Ru51 C56 C55 16.7(8) . . . . ?
Cl51 Ru51 C56 C55 -75.7(8) . . . . ?
C55 C56 C57 C67 -13.0(16) . . . . ?
Ru51 C56 C57 C67 -179.3(9) . . . . ?
C55 C56 C57 N58 166.3(10) . . . . ?
Ru51 C56 C57 N58 0.0(15) . . . . ?
C67 C57 N58 C59 173.2(10) . . . . ?
C56 C57 N58 C59 -6.2(16) . . . . ?
C67 C57 N58 C61 -1.1(12) . . . . ?
C56 C57 N58 C61 179.5(10) . . . . ?
C57 N58 C59 O59 5.6(16) . . . . ?
C61 N58 C59 O59 178.7(10) . . . . ?
C57 N58 C59 C60 -174.6(10) . . . . ?
C61 N58 C59 C60 -1.5(17) . . . . ?
N58 C59 O59 Ru51 0.8(16) . . . . ?
C60 C59 O59 Ru51 -179.0(7) . . . . ?
C56 Ru51 O59 C59 -4.9(10) . . . . ?
C70 Ru51 O59 C59 98.0(10) . . . . ?
Cl52 Ru51 O59 C59 -169.3(13) . . . . ?
Cl51 Ru51 O59 C59 -106.7(10) . . . . ?
C59 N58 C61 C66 -173.6(10) . . . . ?
C57 N58 C61 C66 0.4(12) . . . . ?
C59 N58 C61 C62 7.7(19) . . . . ?
C57 N58 C61 C62 -178.3(12) . . . . ?
C66 C61 C62 C63 2(2) . . . . ?
N58 C61 C62 C63 -179.5(13) . . . . ?
C61 C62 C63 C64 -1(2) . . . . ?
C62 C63 C64 C65 0(2) . . . . ?
C63 C64 C65 C66 0(2) . . . . ?
C62 C61 C66 C65 -1.8(18) . . . . ?
N58 C61 C66 C65 179.3(10) . . . . ?
C62 C61 C66 C67 179.3(11) . . . . ?
N58 C61 C66 C67 0.4(13) . . . . ?
C64 C65 C66 C61 0.7(19) . . . . ?
C64 C65 C66 C67 179.3(13) . . . . ?
N58 C57 C67 C66 1.4(13) . . . . ?
C56 C57 C67 C66 -179.2(10) . . . . ?
C61 C66 C67 C57 -1.1(14) . . . . ?
C65 C66 C67 C57 -179.9(13) . . . . ?
C56 Ru51 C70 N74 -175.9(8) . . . . ?
O59 Ru51 C70 N74 94.9(9) . . . . ?
Cl52 Ru51 C70 N74 -77.7(8) . . . . ?
Cl51 Ru51 C70 N74 12.6(15) . . . . ?
C56 Ru51 C70 N71 18.8(11) . . . . ?
O59 Ru51 C70 N71 -70.3(11) . . . . ?
Cl52 Ru51 C70 N71 117.0(11) . . . . ?
Cl51 Ru51 C70 N71 -152.7(7) . . . . ?
N74 C70 N71 C81 174.0(10) . . . . ?
Ru51 C70 N71 C81 -19.2(17) . . . . ?
N74 C70 N71 C72 6.5(12) . . . . ?
Ru51 C70 N71 C72 173.2(9) . . . . ?
C70 N71 C72 C73 -11.2(13) . . . . ?
C81 N71 C72 C73 179.9(10) . . . . ?
N71 C72 C73 N74 10.6(11) . . . . ?
N71 C70 N74 C91 174.8(10) . . . . ?
Ru51 C70 N74 C91 5.8(15) . . . . ?
N71 C70 N74 C73 1.5(12) . . . . ?
Ru51 C70 N74 C73 -167.5(7) . . . . ?
C72 C73 N74 C70 -8.2(12) . . . . ?
C72 C73 N74 C91 178.0(10) . . . . ?
C70 N71 C81 C82 -78.8(14) . . . . ?
C72 N71 C81 C82 88.3(13) . . . . ?
C70 N71 C81 C86 106.2(12) . . . . ?
C72 N71 C81 C86 -86.7(13) . . . . ?
C86 C81 C82 C83 -2.1(17) . . . . ?
N71 C81 C82 C83 -176.8(10) . . . . ?
C86 C81 C82 C87 176.5(11) . . . . ?
N71 C81 C82 C87 1.9(16) . . . . ?
C81 C82 C83 C84 -1.2(18) . . . . ?
C87 C82 C83 C84 -179.8(12) . . . . ?
C82 C83 C84 C85 1.4(19) . . . . ?
C82 C83 C84 C88 -178.2(13) . . . . ?
C83 C84 C85 C86 1.7(19) . . . . ?
C88 C84 C85 C86 -178.7(12) . . . . ?
C84 C85 C86 C81 -4.7(18) . . . . ?
C84 C85 C86 C89 173.0(11) . . . . ?
C82 C81 C86 C85 5.0(16) . . . . ?
N71 C81 C86 C85 179.8(10) . . . . ?
C82 C81 C86 C89 -172.7(10) . . . . ?
N71 C81 C86 C89 2.2(15) . . . . ?
C70 N74 C91 C96 100.1(14) . . . . ?
C73 N74 C91 C96 -86.8(14) . . . . ?
C70 N74 C91 C92 -83.2(14) . . . . ?
C73 N74 C91 C92 89.9(13) . . . . ?
C96 C91 C92 C93 -2.5(19) . . . . ?
N74 C91 C92 C93 -179.1(11) . . . . ?
C96 C91 C92 C97 172.2(13) . . . . ?
N74 C91 C92 C97 -4.4(19) . . . . ?
C91 C92 C93 C94 0(2) . . . . ?
C97 C92 C93 C94 -175.3(16) . . . . ?
C92 C93 C94 C95 2(3) . . . . ?
C92 C93 C94 C98 176.0(16) . . . . ?
C93 C94 C95 C96 -1(2) . . . . ?
C98 C94 C95 C96 -174.9(16) . . . . ?
C92 C91 C96 C95 3.6(19) . . . . ?
N74 C91 C96 C95 -179.9(11) . . . . ?
C92 C91 C96 C99 -174.3(12) . . . . ?
N74 C91 C96 C99 2.2(18) . . . . ?
C94 C95 C96 C91 -2(2) . . . . ?
C94 C95 C96 C99 176.0(14) . . . . ?
