#------------------------------------------------------------------------------
#$Date: 2022-04-19 17:22:03 +0300 (Tue, 19 Apr 2022) $
#$Revision: 274567 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/89/1558977.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_1558977
loop_
_publ_author_name
'Huang, Fanping'
'Zheng, Xuejuan'
'Lin, Xinlei'
'Ding, Lin-Ting'
'Zhuo, Qingde'
'Wen, Ting-Bin'
'Zhang, Hong'
'Xia, Haiping'
_publ_section_title
;
 Extension of Simmons--Smith Reaction to Metal-Carbynes: Efficient
 Synthesis of Metallacyclopropenes with σ-Aromaticity
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03215H
_journal_year                    2020
_chemical_formula_moiety         'C69 H59 Cl O4 P3 Ru, Cl'
_chemical_formula_sum            'C69 H59 Cl2 O4 P3 Ru'
_chemical_formula_weight         1217.04
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-08-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-29 deposited with the CCDC.	2020-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                95.726(3)
_cell_angle_beta                 110.761(3)
_cell_angle_gamma                102.104(3)
_cell_formula_units_Z            4
_cell_length_a                   18.0079(6)
_cell_length_b                   18.6935(7)
_cell_length_c                   24.9721(9)
_cell_measurement_reflns_used    12931
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      28.02880
_cell_measurement_theta_min      1.8950
_cell_volume                     7545.1(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.00(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Goniometer Xcalibur, detector: Sapphire3 (Gemini ultra Mo)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            66266
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.569
_exptl_absorpt_coefficient_mu    0.381
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1427
_refine_ls_number_reflns         26546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0386P)²+19.0424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1355
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20267
_reflns_number_total             26546
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc03215h2.cif
_cod_data_source_block           7
_cod_depositor_comments
;

2022-04-19
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C138 H118 Cl4 O8 P6 Ru2'
_cod_original_formula_weight         2434.08
_cod_original_formula_moiety         '2(C69 H59 Cl O4 P3 Ru), 2(Cl)'
_cod_original_formula_units_Z            2
_cod_database_code               1558977
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.894
_shelx_estimated_absorpt_t_min   0.863
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C9(H9a,H9b), C11(H11a,H11b), C77(H77a,H77b), C78(H78a,H78b),
 C80(H80a,H80b)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23),
 C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32),
  C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41),
 C42(H42), C43(H43), C44(H44), C45(H45), C47(H47), C48(H48), C49(H49), C50(H50),
  C51(H51), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C59(H59),
 C60(H60), C61(H61), C62(H62), C63(H63), C65(H65), C66(H66), C67(H67), C68(H68),
  C69(H69), C70(H70), C72(H72), C86(H86), C87(H87), C88(H88), C89(H89),
 C90(H90), C92(H92), C93(H93), C94(H94), C95(H95), C96(H96), C98(H98), C99(H99),
  C100(H100), C101(H101), C102(H102), C104(H104), C105(H105), C106(H106),
 C107(H107), C108(H108), C110(H110), C111(H111), C112(H112), C113(H113),
 C114(H114), C116(H116), C117(H117), C118(H118), C119(H119), C120(H120),
 C122(H122), C123(H123), C124(H124), C125(H125), C126(H126), C128(H128),
 C129(H129), C130(H130), C131(H131), C132(H132), C134(H134), C135(H135),
 C136(H136), C137(H137), C138(H138)
2.c Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C15(H15a,H15b,H15c), C82(H82a,H82b,H82c), C84(H84a,H84b,
 H84c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.96227(2) 0.34482(2) 0.22665(2) 0.01498(8) Uani 1 1 d . . . . .
Cl1 Cl 1.05633(7) 0.47292(6) 0.27494(5) 0.0237(2) Uani 1 1 d . . . . .
P1 P 0.95824(7) 0.32920(7) 0.32091(5) 0.0188(2) Uani 1 1 d . . . . .
P2 P 0.97078(7) 0.36535(6) 0.13424(5) 0.0177(2) Uani 1 1 d . . . . .
P3 P 1.14131(7) 0.19178(6) 0.25288(5) 0.0189(3) Uani 1 1 d . . . . .
O1 O 0.5783(2) 0.0590(2) 0.13185(15) 0.0402(9) Uani 1 1 d . . . . .
O2 O 0.6940(2) 0.1181(2) 0.20686(14) 0.0416(10) Uani 1 1 d . . . . .
O3 O 0.5937(3) 0.1317(3) 0.01608(17) 0.0610(13) Uani 1 1 d . . . . .
O4 O 0.6401(2) 0.0330(2) 0.03913(15) 0.0454(10) Uani 1 1 d . . . . .
C1 C 1.0634(2) 0.3065(2) 0.25085(18) 0.0178(9) Uani 1 1 d . . . . .
H1 H 1.1149 0.3389 0.2726 0.021 Uiso 1 1 calc R . . . .
C2 C 1.0557(2) 0.2312(2) 0.23477(18) 0.0170(9) Uani 1 1 d . . . . .
C3 C 0.9738(2) 0.1897(2) 0.20101(18) 0.0179(9) Uani 1 1 d . . . . .
H3 H 0.9591 0.1389 0.1860 0.021 Uiso 1 1 calc R . . . .
C4 C 0.9182(2) 0.2318(2) 0.19253(17) 0.0167(9) Uani 1 1 d . . . . .
C5 C 0.8324(2) 0.2028(2) 0.16214(17) 0.0165(9) Uani 1 1 d . . . . .
C6 C 0.7884(3) 0.2550(3) 0.16078(18) 0.0203(10) Uani 1 1 d . . . . .
C7 C 0.8381(3) 0.3252(3) 0.18912(18) 0.0201(10) Uani 1 1 d . . . . .
C8 C 0.8541(3) 0.4001(3) 0.2048(2) 0.0258(11) Uani 1 1 d . . . . .
H8A H 0.8404 0.4189 0.2367 0.031 Uiso 1 1 calc R . . . .
H8B H 0.8467 0.4292 0.1741 0.031 Uiso 1 1 calc R . . . .
C9 C 0.7776(2) 0.1269(3) 0.1307(2) 0.0235(10) Uani 1 1 d . . . . .
H9A H 0.7867 0.0905 0.1557 0.028 Uiso 1 1 calc R . . . .
H9B H 0.7871 0.1111 0.0960 0.028 Uiso 1 1 calc R . . . .
C10 C 0.6886(3) 0.1369(3) 0.11422(19) 0.0247(11) Uani 1 1 d . . . . .
C11 C 0.6975(3) 0.2230(3) 0.1271(2) 0.0315(12) Uani 1 1 d . . . . .
H11A H 0.6790 0.2419 0.0911 0.038 Uiso 1 1 calc R . . . .
H11B H 0.6664 0.2344 0.1500 0.038 Uiso 1 1 calc R . . . .
C12 C 0.6466(3) 0.0990(3) 0.1507(2) 0.0247(11) Uani 1 1 d . . . . .
C13 C 0.6585(3) 0.0869(4) 0.2469(2) 0.0470(15) Uani 1 1 d . . . . .
H13A H 0.6481 0.0336 0.2394 0.071 Uiso 1 1 calc GR . . . .
H13B H 0.6078 0.1001 0.2410 0.071 Uiso 1 1 calc GR . . . .
H13C H 0.6965 0.1066 0.2864 0.071 Uiso 1 1 calc GR . . . .
C14 C 0.6340(3) 0.1021(3) 0.0503(2) 0.0342(13) Uani 1 1 d . . . . .
C15 C 0.5925(4) -0.0096(4) -0.0196(2) 0.064(2) Uani 1 1 d . . . . .
H15A H 0.6221 0.0028 -0.0442 0.096 Uiso 1 1 calc GR . . . .
H15B H 0.5404 0.0020 -0.0347 0.096 Uiso 1 1 calc GR . . . .
H15C H 0.5836 -0.0619 -0.0188 0.096 Uiso 1 1 calc GR . . . .
C16 C 0.8708(3) 0.3576(3) 0.3285(2) 0.0242(10) Uani 1 1 d . . . . .
C17 C 0.8788(3) 0.4338(3) 0.3437(2) 0.0335(12) Uani 1 1 d . . . . .
H17 H 0.9299 0.4677 0.3548 0.040 Uiso 1 1 calc R . . . .
C18 C 0.8116(4) 0.4589(3) 0.3424(3) 0.0450(15) Uani 1 1 d . . . . .
H18 H 0.8178 0.5095 0.3531 0.054 Uiso 1 1 calc R . . . .
C19 C 0.7366(4) 0.4101(4) 0.3255(3) 0.0581(19) Uani 1 1 d . . . . .
H19 H 0.6914 0.4275 0.3242 0.070 Uiso 1 1 calc R . . . .
C20 C 0.7269(4) 0.3348(4) 0.3102(3) 0.0547(17) Uani 1 1 d . . . . .
H20 H 0.6754 0.3014 0.2988 0.066 Uiso 1 1 calc R . . . .
C21 C 0.7940(3) 0.3090(3) 0.3119(3) 0.0384(13) Uani 1 1 d . . . . .
H21 H 0.7874 0.2581 0.3018 0.046 Uiso 1 1 calc R . . . .
C22 C 1.0430(3) 0.3844(3) 0.38799(19) 0.0226(10) Uani 1 1 d . . . . .
C23 C 1.0281(3) 0.3987(3) 0.4386(2) 0.0378(13) Uani 1 1 d . . . . .
H23 H 0.9748 0.3829 0.4373 0.045 Uiso 1 1 calc R . . . .
C24 C 1.0910(4) 0.4357(3) 0.4905(2) 0.0418(14) Uani 1 1 d . . . . .
H24 H 1.0801 0.4450 0.5238 0.050 Uiso 1 1 calc R . . . .
C25 C 1.1699(3) 0.4590(3) 0.4930(2) 0.0403(14) Uani 1 1 d . . . . .
H25 H 1.2121 0.4841 0.5282 0.048 Uiso 1 1 calc R . . . .
C26 C 1.1868(3) 0.4458(3) 0.4451(2) 0.0311(12) Uani 1 1 d . . . . .
H26 H 1.2406 0.4615 0.4476 0.037 Uiso 1 1 calc R . . . .
C27 C 1.1232(3) 0.4084(3) 0.3912(2) 0.0276(11) Uani 1 1 d . . . . .
H27 H 1.1349 0.3998 0.3581 0.033 Uiso 1 1 calc R . . . .
C28 C 0.9493(3) 0.2354(2) 0.33838(19) 0.0195(10) Uani 1 1 d . . . . .
C29 C 1.0057(3) 0.2218(3) 0.3883(2) 0.0280(11) Uani 1 1 d . . . . .
H29 H 1.0505 0.2606 0.4127 0.034 Uiso 1 1 calc R . . . .
C30 C 0.9968(3) 0.1514(3) 0.4024(2) 0.0329(12) Uani 1 1 d . . . . .
H30 H 1.0353 0.1435 0.4361 0.040 Uiso 1 1 calc R . . . .
C31 C 0.9310(3) 0.0934(3) 0.3668(2) 0.0349(12) Uani 1 1 d . . . . .
H31 H 0.9238 0.0468 0.3771 0.042 Uiso 1 1 calc R . . . .
C32 C 0.8761(3) 0.1044(3) 0.3160(2) 0.0301(11) Uani 1 1 d . . . . .
H32 H 0.8328 0.0648 0.2911 0.036 Uiso 1 1 calc R . . . .
C33 C 0.8852(3) 0.1747(3) 0.3016(2) 0.0246(11) Uani 1 1 d . . . . .
H33 H 0.8479 0.1815 0.2669 0.030 Uiso 1 1 calc R . . . .
C34 C 0.9509(2) 0.4510(2) 0.10814(19) 0.0191(10) Uani 1 1 d . . . . .
C35 C 0.9514(3) 0.5122(3) 0.1448(2) 0.0243(11) Uani 1 1 d . . . . .
H35 H 0.9624 0.5108 0.1839 0.029 Uiso 1 1 calc R . . . .
C36 C 0.9355(3) 0.5759(3) 0.1234(2) 0.0261(11) Uani 1 1 d . . . . .
H36 H 0.9357 0.6165 0.1483 0.031 Uiso 1 1 calc R . . . .
C37 C 0.9193(3) 0.5789(3) 0.0655(2) 0.0300(12) Uani 1 1 d . . . . .
H37 H 0.9071 0.6209 0.0512 0.036 Uiso 1 1 calc R . . . .
C38 C 0.9211(3) 0.5198(3) 0.0289(2) 0.0268(11) Uani 1 1 d . . . . .
H38 H 0.9122 0.5225 -0.0098 0.032 Uiso 1 1 calc R . . . .
C39 C 0.9365(3) 0.4562(3) 0.04991(19) 0.0243(11) Uani 1 1 d . . . . .
H39 H 0.9372 0.4162 0.0249 0.029 Uiso 1 1 calc R . . . .
C40 C 1.0699(3) 0.3704(3) 0.1280(2) 0.0230(10) Uani 1 1 d . . . . .
C41 C 1.0777(3) 0.3453(3) 0.0762(2) 0.0280(11) Uani 1 1 d . . . . .
H41 H 1.0308 0.3218 0.0431 0.034 Uiso 1 1 calc R . . . .
C42 C 1.1554(3) 0.3550(3) 0.0736(2) 0.0380(13) Uani 1 1 d . . . . .
H42 H 1.1603 0.3370 0.0392 0.046 Uiso 1 1 calc R . . . .
C43 C 1.2248(3) 0.3915(3) 0.1221(3) 0.0398(14) Uani 1 1 d . . . . .
H43 H 1.2766 0.3987 0.1204 0.048 Uiso 1 1 calc R . . . .
C44 C 1.2176(3) 0.4173(3) 0.1732(2) 0.0335(12) Uani 1 1 d . . . . .
H44 H 1.2645 0.4423 0.2057 0.040 Uiso 1 1 calc R . . . .
C45 C 1.1411(3) 0.4062(2) 0.1765(2) 0.0237(10) Uani 1 1 d . . . . .
H45 H 1.1372 0.4228 0.2115 0.028 Uiso 1 1 calc R . . . .
C46 C 0.8953(3) 0.2930(3) 0.07321(19) 0.0249(11) Uani 1 1 d . . . . .
C47 C 0.8174(3) 0.3017(3) 0.0437(2) 0.0328(12) Uani 1 1 d . . . . .
H47 H 0.8049 0.3461 0.0527 0.039 Uiso 1 1 calc R . . . .
C48 C 0.7573(3) 0.2434(4) 0.0003(2) 0.0507(17) Uani 1 1 d . . . . .
H48 H 0.7048 0.2490 -0.0189 0.061 Uiso 1 1 calc R . . . .
C49 C 0.7754(5) 0.1785(4) -0.0139(3) 0.060(2) Uani 1 1 d . . . . .
H49 H 0.7360 0.1409 -0.0437 0.072 Uiso 1 1 calc R . . . .
C50 C 0.8522(5) 0.1691(3) 0.0163(3) 0.0541(18) Uani 1 1 d . . . . .
H50 H 0.8642 0.1245 0.0074 0.065 Uiso 1 1 calc R . . . .
C51 C 0.9109(4) 0.2251(3) 0.0591(2) 0.0355(13) Uani 1 1 d . . . . .
H51 H 0.9622 0.2178 0.0794 0.043 Uiso 1 1 calc R . . . .
C52 C 1.1489(3) 0.1545(3) 0.1861(2) 0.0226(10) Uani 1 1 d . . . . .
C53 C 1.1350(3) 0.1946(3) 0.1418(2) 0.0342(12) Uani 1 1 d . . . . .
H53 H 1.1231 0.2402 0.1471 0.041 Uiso 1 1 calc R . . . .
C54 C 1.1387(4) 0.1668(3) 0.0889(2) 0.0453(15) Uani 1 1 d . . . . .
H54 H 1.1302 0.1939 0.0590 0.054 Uiso 1 1 calc R . . . .
C55 C 1.1551(4) 0.0989(4) 0.0819(3) 0.0495(16) Uani 1 1 d . . . . .
H55 H 1.1570 0.0797 0.0467 0.059 Uiso 1 1 calc R . . . .
C56 C 1.1687(4) 0.0588(3) 0.1260(3) 0.0505(16) Uani 1 1 d . . . . .
H56 H 1.1797 0.0128 0.1205 0.061 Uiso 1 1 calc R . . . .
C57 C 1.1662(3) 0.0866(3) 0.1788(2) 0.0367(13) Uani 1 1 d . . . . .
H57 H 1.1760 0.0597 0.2088 0.044 Uiso 1 1 calc R . . . .
C58 C 1.1327(3) 0.1180(3) 0.2934(2) 0.0232(10) Uani 1 1 d . . . . .
C59 C 1.0584(3) 0.0774(3) 0.2912(2) 0.0322(12) Uani 1 1 d . . . . .
H59 H 1.0104 0.0905 0.2711 0.039 Uiso 1 1 calc R . . . .
C60 C 1.0548(3) 0.0167(3) 0.3191(3) 0.0417(14) Uani 1 1 d . . . . .
H60 H 1.0041 -0.0106 0.3172 0.050 Uiso 1 1 calc R . . . .
C61 C 1.1240(4) -0.0033(3) 0.3490(3) 0.0443(15) Uani 1 1 d . . . . .
H61 H 1.1212 -0.0443 0.3671 0.053 Uiso 1 1 calc R . . . .
C62 C 1.1990(4) 0.0389(4) 0.3519(3) 0.0597(19) Uani 1 1 d . . . . .
H62 H 1.2472 0.0270 0.3734 0.072 Uiso 1 1 calc R . . . .
C63 C 1.2031(3) 0.0978(3) 0.3237(3) 0.0501(16) Uani 1 1 d . . . . .
H63 H 1.2537 0.1245 0.3250 0.060 Uiso 1 1 calc R . . . .
C64 C 1.2310(3) 0.2639(2) 0.29711(19) 0.0196(10) Uani 1 1 d . . . . .
C65 C 1.2841(3) 0.3015(3) 0.2744(2) 0.0252(11) Uani 1 1 d . . . . .
H65 H 1.2758 0.2870 0.2355 0.030 Uiso 1 1 calc R . . . .
C66 C 1.3500(3) 0.3610(3) 0.3099(2) 0.0327(12) Uani 1 1 d . . . . .
H66 H 1.3861 0.3862 0.2948 0.039 Uiso 1 1 calc R . . . .
C67 C 1.3618(3) 0.3828(3) 0.3678(2) 0.0321(12) Uani 1 1 d . . . . .
H67 H 1.4055 0.4230 0.3913 0.038 Uiso 1 1 calc R . . . .
C68 C 1.3093(3) 0.3453(3) 0.3903(2) 0.0308(12) Uani 1 1 d . . . . .
H68 H 1.3182 0.3596 0.4293 0.037 Uiso 1 1 calc R . . . .
C69 C 1.2435(3) 0.2864(3) 0.3556(2) 0.0285(11) Uani 1 1 d . . . . .
H69 H 1.2075 0.2618 0.3709 0.034 Uiso 1 1 calc R . . . .
Ru2 Ru 0.44971(2) 0.37098(2) 0.72352(2) 0.01582(8) Uani 1 1 d . . . . .
Cl2 Cl 0.54561(7) 0.49823(6) 0.76746(5) 0.0249(3) Uani 1 1 d . . . . .
P4 P 0.45274(7) 0.36272(7) 0.82076(5) 0.0216(3) Uani 1 1 d . . . . .
P5 P 0.45579(7) 0.38304(6) 0.63004(5) 0.0176(2) Uani 1 1 d . . . . .
P6 P 0.62833(7) 0.21827(6) 0.74675(5) 0.0190(2) Uani 1 1 d . . . . .
O5 O 0.1077(2) 0.0843(3) 0.54707(19) 0.0652(14) Uani 1 1 d . . . . .
O6 O 0.0296(2) 0.1246(2) 0.58829(15) 0.0432(10) Uani 1 1 d . . . . .
O7 O 0.1449(2) 0.0913(2) 0.70634(16) 0.0420(9) Uani 1 1 d . . . . .
O8 O 0.1440(2) 0.2109(2) 0.72243(16) 0.0395(9) Uani 1 1 d . . . . .
C70 C 0.5499(3) 0.3329(2) 0.74235(17) 0.0178(9) Uani 1 1 d . . . . .
H70 H 0.6020 0.3661 0.7584 0.021 Uiso 1 1 calc R . . . .
C71 C 0.5416(2) 0.2562(2) 0.73131(18) 0.0177(9) Uani 1 1 d . . . . .
C72 C 0.4583(3) 0.2139(2) 0.70654(18) 0.0188(10) Uani 1 1 d . . . . .
H72 H 0.4428 0.1621 0.6973 0.023 Uiso 1 1 calc R . . . .
C73 C 0.4024(3) 0.2559(2) 0.69739(18) 0.0190(10) Uani 1 1 d . . . . .
C74 C 0.3156(3) 0.2274(2) 0.67147(18) 0.0197(10) Uani 1 1 d . . . . .
C75 C 0.2748(3) 0.2830(2) 0.66570(19) 0.0200(10) Uani 1 1 d . . . . .
C76 C 0.3256(3) 0.3532(3) 0.68794(19) 0.0239(11) Uani 1 1 d . . . . .
C77 C 0.3431(3) 0.4274(3) 0.6994(2) 0.0271(11) Uani 1 1 d . . . . .
H77A H 0.3314 0.4505 0.7310 0.033 Uiso 1 1 calc R . . . .
H77B H 0.3348 0.4530 0.6667 0.033 Uiso 1 1 calc R . . . .
C78 C 0.2559(3) 0.1516(3) 0.6476(2) 0.0277(11) Uani 1 1 d . . . . .
H78A H 0.2692 0.1180 0.6746 0.033 Uiso 1 1 calc R . . . .
H78B H 0.2554 0.1302 0.6104 0.033 Uiso 1 1 calc R . . . .
C79 C 0.1716(3) 0.1681(3) 0.6404(2) 0.0260(11) Uani 1 1 d . . . . .
C80 C 0.1827(3) 0.2511(3) 0.6333(2) 0.0265(11) Uani 1 1 d . . . . .
H80A H 0.1654 0.2554 0.5926 0.032 Uiso 1 1 calc R . . . .
H80B H 0.1522 0.2754 0.6510 0.032 Uiso 1 1 calc R . . . .
C81 C 0.1011(3) 0.1191(3) 0.5864(2) 0.0325(12) Uani 1 1 d . . . . .
C82 C -0.0443(3) 0.0856(4) 0.5387(2) 0.0535(17) Uani 1 1 d . . . . .
H82A H -0.0394 0.0987 0.5037 0.080 Uiso 1 1 calc GR . . . .
H82B H -0.0907 0.0991 0.5429 0.080 Uiso 1 1 calc GR . . . .
H82C H -0.0518 0.0328 0.5366 0.080 Uiso 1 1 calc GR . . . .
C83 C 0.1521(3) 0.1521(3) 0.6936(2) 0.0284(11) Uani 1 1 d . . . . .
C84 C 0.1231(4) 0.2007(4) 0.7732(3) 0.0562(17) Uani 1 1 d . . . . .
H84A H 0.0712 0.1642 0.7611 0.084 Uiso 1 1 calc GR . . . .
H84B H 0.1194 0.2472 0.7907 0.084 Uiso 1 1 calc GR . . . .
H84C H 0.1651 0.1840 0.8010 0.084 Uiso 1 1 calc GR . . . .
C85 C 0.3792(3) 0.4055(3) 0.8374(2) 0.0303(12) Uani 1 1 d . . . . .
C86 C 0.3896(4) 0.4809(3) 0.8373(2) 0.0403(14) Uani 1 1 d . . . . .
H86 H 0.4331 0.5079 0.8296 0.048 Uiso 1 1 calc R . . . .
C87 C 0.3342(4) 0.5167(4) 0.8489(3) 0.0572(18) Uani 1 1 d . . . . .
H87 H 0.3399 0.5670 0.8477 0.069 Uiso 1 1 calc R . . . .
C88 C 0.2720(4) 0.4771(4) 0.8619(2) 0.0483(17) Uani 1 1 d . . . . .
H88 H 0.2351 0.5010 0.8691 0.058 Uiso 1 1 calc R . . . .
C89 C 0.2627(3) 0.4031(4) 0.8645(2) 0.0498(17) Uani 1 1 d . . . . .
H89 H 0.2210 0.3775 0.8746 0.060 Uiso 1 1 calc R . . . .
C90 C 0.3154(3) 0.3665(3) 0.8520(2) 0.0393(14) Uani 1 1 d . . . . .
H90 H 0.3088 0.3161 0.8533 0.047 Uiso 1 1 calc R . . . .
C91 C 0.5470(3) 0.4092(3) 0.8851(2) 0.0269(11) Uani 1 1 d . . . . .
C92 C 0.6246(3) 0.4221(3) 0.8833(2) 0.0287(11) Uani 1 1 d . . . . .
H92 H 0.6297 0.4120 0.8477 0.034 Uiso 1 1 calc R . . . .
C93 C 0.6944(3) 0.4499(3) 0.9336(2) 0.0372(13) Uani 1 1 d . . . . .
H93 H 0.7463 0.4580 0.9321 0.045 Uiso 1 1 calc R . . . .
C94 C 0.6867(3) 0.4654(4) 0.9862(2) 0.0486(16) Uani 1 1 d . . . . .
H94 H 0.7335 0.4847 1.0201 0.058 Uiso 1 1 calc R . . . .
C95 C 0.6102(4) 0.4524(4) 0.9887(2) 0.0523(17) Uani 1 1 d . . . . .
H95 H 0.6054 0.4622 1.0244 0.063 Uiso 1 1 calc R . . . .
C96 C 0.5403(3) 0.4247(3) 0.9381(2) 0.0426(15) Uani 1 1 d . . . . .
H96 H 0.4885 0.4166 0.9398 0.051 Uiso 1 1 calc R . . . .
C97 C 0.4303(3) 0.2692(3) 0.83816(19) 0.0271(11) Uani 1 1 d . . . . .
C98 C 0.3552(3) 0.2180(3) 0.8066(2) 0.0333(12) Uani 1 1 d . . . . .
H98 H 0.3167 0.2307 0.7755 0.040 Uiso 1 1 calc R . . . .
C99 C 0.3360(4) 0.1483(3) 0.8203(2) 0.0411(14) Uani 1 1 d . . . . .
H99 H 0.2851 0.1149 0.7985 0.049 Uiso 1 1 calc R . . . .
C100 C 0.3919(4) 0.1285(3) 0.8658(2) 0.0432(14) Uani 1 1 d . . . . .
H100 H 0.3790 0.0819 0.8753 0.052 Uiso 1 1 calc R . . . .
C101 C 0.4676(4) 0.1780(3) 0.8976(2) 0.0454(15) Uani 1 1 d . . . . .
H101 H 0.5056 0.1647 0.9287 0.054 Uiso 1 1 calc R . . . .
C102 C 0.4874(3) 0.2473(3) 0.8836(2) 0.0333(12) Uani 1 1 d . . . . .
H102 H 0.5392 0.2797 0.9046 0.040 Uiso 1 1 calc R . . . .
C103 C 0.4411(2) 0.4686(2) 0.60088(18) 0.0180(9) Uani 1 1 d . . . . .
C104 C 0.4311(3) 0.4689(3) 0.54240(19) 0.0227(10) Uani 1 1 d . . . . .
H104 H 0.4345 0.4276 0.5202 0.027 Uiso 1 1 calc R . . . .
C105 C 0.4162(3) 0.5300(3) 0.5178(2) 0.0243(11) Uani 1 1 d . . . . .
H105 H 0.4084 0.5294 0.4789 0.029 Uiso 1 1 calc R . . . .
C106 C 0.4130(3) 0.5928(3) 0.5515(2) 0.0295(11) Uani 1 1 d . . . . .
H106 H 0.4019 0.6337 0.5348 0.035 Uiso 1 1 calc R . . . .
C107 C 0.4264(3) 0.5939(3) 0.6094(2) 0.0268(11) Uani 1 1 d . . . . .
H107 H 0.4257 0.6362 0.6320 0.032 Uiso 1 1 calc R . . . .
C108 C 0.4409(3) 0.5325(2) 0.6344(2) 0.0214(10) Uani 1 1 d . . . . .
H108 H 0.4504 0.5341 0.6736 0.026 Uiso 1 1 calc R . . . .
C109 C 0.5542(3) 0.3804(3) 0.6235(2) 0.0228(10) Uani 1 1 d . . . . .
C110 C 0.5633(3) 0.3312(3) 0.5822(2) 0.0335(12) Uani 1 1 d . . . . .
H110 H 0.5177 0.2951 0.5555 0.040 Uiso 1 1 calc R . . . .
C111 C 0.6404(4) 0.3362(4) 0.5809(3) 0.0454(15) Uani 1 1 d . . . . .
H111 H 0.6467 0.3014 0.5546 0.054 Uiso 1 1 calc R . . . .
C112 C 0.7080(4) 0.3917(4) 0.6178(3) 0.0491(17) Uani 1 1 d . . . . .
H112 H 0.7591 0.3956 0.6156 0.059 Uiso 1 1 calc R . . . .
C113 C 0.6990(3) 0.4412(4) 0.6581(3) 0.0451(15) Uani 1 1 d . . . . .
H113 H 0.7444 0.4788 0.6833 0.054 Uiso 1 1 calc R . . . .
C114 C 0.6225(3) 0.4357(3) 0.6616(2) 0.0322(12) Uani 1 1 d . . . . .
H114 H 0.6173 0.4690 0.6894 0.039 Uiso 1 1 calc R . . . .
C115 C 0.3737(3) 0.3111(2) 0.57225(19) 0.0213(10) Uani 1 1 d . . . . .
C116 C 0.2996(3) 0.3264(3) 0.5418(2) 0.0279(11) Uani 1 1 d . . . . .
H116 H 0.2946 0.3746 0.5488 0.033 Uiso 1 1 calc R . . . .
C117 C 0.2334(3) 0.2725(3) 0.5016(2) 0.0424(14) Uani 1 1 d . . . . .
H117 H 0.1844 0.2842 0.4818 0.051 Uiso 1 1 calc R . . . .
C118 C 0.2402(4) 0.2009(4) 0.4908(2) 0.0497(17) Uani 1 1 d . . . . .
H118 H 0.1959 0.1643 0.4632 0.060 Uiso 1 1 calc R . . . .
C119 C 0.3116(4) 0.1837(3) 0.5206(3) 0.0507(17) Uani 1 1 d . . . . .
H119 H 0.3159 0.1353 0.5132 0.061 Uiso 1 1 calc R . . . .
C120 C 0.3786(3) 0.2378(3) 0.5621(2) 0.0330(12) Uani 1 1 d . . . . .
H120 H 0.4264 0.2251 0.5831 0.040 Uiso 1 1 calc R . . . .
C121 C 0.6464(3) 0.1870(3) 0.6830(2) 0.0279(11) Uani 1 1 d . . . . .
C122 C 0.5808(4) 0.1461(4) 0.6338(2) 0.0549(17) Uani 1 1 d . . . . .
H122 H 0.5270 0.1419 0.6308 0.066 Uiso 1 1 calc R . . . .
C123 C 0.5966(5) 0.1111(4) 0.5884(3) 0.077(2) Uani 1 1 d . . . . .
H123 H 0.5532 0.0821 0.5552 0.092 Uiso 1 1 calc R . . . .
C124 C 0.6771(5) 0.1196(4) 0.5928(3) 0.070(2) Uani 1 1 d . . . . .
H124 H 0.6873 0.0965 0.5624 0.084 Uiso 1 1 calc R . . . .
C125 C 0.7397(4) 0.1605(4) 0.6399(3) 0.063(2) Uani 1 1 d . . . . .
H125 H 0.7933 0.1669 0.6419 0.076 Uiso 1 1 calc R . . . .
C126 C 0.7256(4) 0.1933(3) 0.6858(3) 0.0440(14) Uani 1 1 d . . . . .
H126 H 0.7700 0.2202 0.7193 0.053 Uiso 1 1 calc R . . . .
C127 C 0.6144(3) 0.1375(3) 0.7791(2) 0.0243(11) Uani 1 1 d . . . . .
C128 C 0.5610(3) 0.1252(3) 0.8075(2) 0.0330(12) Uani 1 1 d . . . . .
H128 H 0.5316 0.1597 0.8108 0.040 Uiso 1 1 calc R . . . .
C129 C 0.5512(3) 0.0621(3) 0.8309(2) 0.0395(13) Uani 1 1 d . . . . .
H129 H 0.5150 0.0540 0.8499 0.047 Uiso 1 1 calc R . . . .
C130 C 0.5936(4) 0.0116(3) 0.8265(2) 0.0446(15) Uani 1 1 d . . . . .
H130 H 0.5861 -0.0311 0.8422 0.054 Uiso 1 1 calc R . . . .
C131 C 0.6474(5) 0.0229(3) 0.7991(3) 0.064(2) Uani 1 1 d . . . . .
H131 H 0.6769 -0.0117 0.7966 0.076 Uiso 1 1 calc R . . . .
C132 C 0.6578(4) 0.0853(3) 0.7755(3) 0.0497(16) Uani 1 1 d . . . . .
H132 H 0.6944 0.0929 0.7569 0.060 Uiso 1 1 calc R . . . .
C133 C 0.7185(3) 0.2887(3) 0.7949(2) 0.0222(10) Uani 1 1 d . . . . .
C134 C 0.7569(3) 0.3442(3) 0.7736(2) 0.0293(11) Uani 1 1 d . . . . .
H134 H 0.7362 0.3445 0.7338 0.035 Uiso 1 1 calc R . . . .
C135 C 0.8254(3) 0.3990(3) 0.8104(3) 0.0372(13) Uani 1 1 d . . . . .
H135 H 0.8515 0.4356 0.7956 0.045 Uiso 1 1 calc R . . . .
C136 C 0.8546(3) 0.3988(3) 0.8687(3) 0.0422(15) Uani 1 1 d . . . . .
H136 H 0.9006 0.4360 0.8938 0.051 Uiso 1 1 calc R . . . .
C137 C 0.8172(3) 0.3446(3) 0.8913(2) 0.0446(15) Uani 1 1 d . . . . .
H137 H 0.8377 0.3456 0.9313 0.054 Uiso 1 1 calc R . . . .
C138 C 0.7486(3) 0.2880(3) 0.8542(2) 0.0336(12) Uani 1 1 d . . . . .
H138 H 0.7235 0.2507 0.8690 0.040 Uiso 1 1 calc R . . . .
Cl3 Cl 0.60836(9) 0.19935(9) 0.35458(7) 0.0541(4) Uani 1 1 d . . . . .
Cl4 Cl 1.13866(11) 0.24282(10) -0.07557(8) 0.0765(6) 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'
Cl Cl 0.1484 0.1585 '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'
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
P1 Ru1 Cl1 87.68(4) . . ?
P1 Ru1 P2 177.59(4) . . ?
P2 Ru1 Cl1 89.93(4) . . ?
C1 Ru1 Cl1 87.30(12) . . ?
C1 Ru1 P1 86.69(12) . . ?
C1 Ru1 P2 92.87(12) . . ?
C1 Ru1 C4 75.73(17) . . ?
C1 Ru1 C7 149.93(18) . . ?
C1 Ru1 C8 174.30(17) . . ?
C4 Ru1 Cl1 162.89(12) . . ?
C4 Ru1 P1 93.43(12) . . ?
C4 Ru1 P2 88.76(12) . . ?
C4 Ru1 C8 109.91(16) . . ?
C7 Ru1 Cl1 122.69(13) . . ?
C7 Ru1 P1 92.08(12) . . ?
C7 Ru1 P2 89.48(12) . . ?
C7 Ru1 C4 74.36(17) . . ?
C7 Ru1 C8 35.61(17) . . ?
C8 Ru1 Cl1 87.10(12) . . ?
C8 Ru1 P1 92.02(13) . . ?
C8 Ru1 P2 88.18(13) . . ?
C16 P1 Ru1 110.00(15) . . ?
C16 P1 C22 101.0(2) . . ?
C16 P1 C28 105.4(2) . . ?
C22 P1 Ru1 119.80(16) . . ?
C28 P1 Ru1 117.90(14) . . ?
C28 P1 C22 100.6(2) . . ?
C34 P2 Ru1 119.09(15) . . ?
C40 P2 Ru1 117.00(15) . . ?
C40 P2 C34 99.5(2) . . ?
C46 P2 Ru1 111.92(15) . . ?
C46 P2 C34 101.7(2) . . ?
C46 P2 C40 105.6(2) . . ?
C2 P3 C52 108.4(2) . . ?
C2 P3 C58 113.2(2) . . ?
C58 P3 C52 108.5(2) . . ?
C64 P3 C2 107.7(2) . . ?
C64 P3 C52 111.2(2) . . ?
C64 P3 C58 107.9(2) . . ?
C12 O2 C13 116.4(4) . . ?
C14 O4 C15 117.5(5) . . ?
C2 C1 Ru1 119.4(3) . . ?
C1 C2 P3 123.1(3) . . ?
C1 C2 C3 113.4(4) . . ?
C3 C2 P3 123.5(3) . . ?
C4 C3 C2 113.2(4) . . ?
C3 C4 Ru1 118.2(3) . . ?
C3 C4 C5 124.1(4) . . ?
C5 C4 Ru1 117.8(3) . . ?
C4 C5 C9 134.2(4) . . ?
C6 C5 C4 113.9(4) . . ?
C6 C5 C9 112.0(4) . . ?
C5 C6 C7 112.6(4) . . ?
C5 C6 C11 112.8(4) . . ?
C7 C6 C11 134.5(4) . . ?
C6 C7 Ru1 121.4(3) . . ?
C8 C7 Ru1 83.8(3) . . ?
C8 C7 C6 154.4(4) . . ?
C7 C8 Ru1 60.5(2) . . ?
C5 C9 C10 104.0(4) . . ?
C9 C10 C11 106.8(3) . . ?
C12 C10 C9 111.3(4) . . ?
C12 C10 C11 109.1(4) . . ?
C12 C10 C14 106.6(4) . . ?
C14 C10 C9 111.6(4) . . ?
C14 C10 C11 111.5(4) . . ?
C6 C11 C10 103.0(4) . . ?
O1 C12 O2 123.6(5) . . ?
O1 C12 C10 125.0(4) . . ?
O2 C12 C10 111.4(4) . . ?
O3 C14 O4 125.0(5) . . ?
O3 C14 C10 125.9(5) . . ?
O4 C14 C10 109.1(4) . . ?
C17 C16 P1 118.3(4) . . ?
C21 C16 P1 122.9(4) . . ?
C21 C16 C17 118.1(4) . . ?
C18 C17 C16 120.5(5) . . ?
C19 C18 C17 120.3(5) . . ?
C18 C19 C20 120.3(5) . . ?
C19 C20 C21 119.8(6) . . ?
C16 C21 C20 120.8(5) . . ?
C23 C22 P1 119.3(4) . . ?
C27 C22 P1 122.2(4) . . ?
C27 C22 C23 118.3(4) . . ?
C24 C23 C22 121.0(5) . . ?
C25 C24 C23 120.1(5) . . ?
C26 C25 C24 120.7(5) . . ?
C25 C26 C27 120.4(5) . . ?
C22 C27 C26 119.5(5) . . ?
C29 C28 P1 121.6(3) . . ?
C29 C28 C33 117.2(4) . . ?
C33 C28 P1 121.2(3) . . ?
C30 C29 C28 121.3(4) . . ?
C31 C30 C29 120.1(5) . . ?
C32 C31 C30 119.9(5) . . ?
C31 C32 C33 120.0(5) . . ?
C32 C33 C28 121.3(4) . . ?
C35 C34 P2 122.1(4) . . ?
C35 C34 C39 118.1(4) . . ?
C39 C34 P2 119.8(3) . . ?
C34 C35 C36 120.5(4) . . ?
C37 C36 C35 120.3(5) . . ?
C38 C37 C36 120.1(5) . . ?
C37 C38 C39 119.7(4) . . ?
C38 C39 C34 121.2(4) . . ?
C41 C40 P2 123.5(4) . . ?
C45 C40 P2 117.9(3) . . ?
C45 C40 C41 118.3(4) . . ?
C40 C41 C42 120.6(5) . . ?
C43 C42 C41 119.7(5) . . ?
C44 C43 C42 120.0(5) . . ?
C43 C44 C45 120.5(5) . . ?
C44 C45 C40 120.8(5) . . ?
C47 C46 P2 120.0(4) . . ?
C47 C46 C51 118.2(4) . . ?
C51 C46 P2 121.4(4) . . ?
C46 C47 C48 119.9(5) . . ?
C49 C48 C47 120.5(6) . . ?
C48 C49 C50 119.7(5) . . ?
C51 C50 C49 120.3(6) . . ?
C50 C51 C46 121.4(6) . . ?
C53 C52 P3 118.4(3) . . ?
C53 C52 C57 120.5(5) . . ?
C57 C52 P3 121.0(4) . . ?
C52 C53 C54 120.1(5) . . ?
C55 C54 C53 118.8(6) . . ?
C54 C55 C56 121.0(5) . . ?
C55 C56 C57 120.3(5) . . ?
C52 C57 C56 119.2(5) . . ?
C59 C58 P3 122.6(3) . . ?
C59 C58 C63 119.0(5) . . ?
C63 C58 P3 118.2(4) . . ?
C58 C59 C60 120.1(5) . . ?
C61 C60 C59 121.1(5) . . ?
C60 C61 C62 118.5(5) . . ?
C63 C62 C61 120.9(5) . . ?
C62 C63 C58 120.5(5) . . ?
C65 C64 P3 122.0(3) . . ?
C65 C64 C69 119.8(4) . . ?
C69 C64 P3 118.0(4) . . ?
C64 C65 C66 119.7(4) . . ?
C67 C66 C65 119.9(5) . . ?
C68 C67 C66 120.3(5) . . ?
C67 C68 C69 120.4(5) . . ?
C68 C69 C64 119.8(5) . . ?
P4 Ru2 Cl2 86.67(4) . . ?
P5 Ru2 Cl2 90.54(4) . . ?
P5 Ru2 P4 176.41(4) . . ?
C70 Ru2 Cl2 86.87(13) . . ?
C70 Ru2 P4 89.60(12) . . ?
C70 Ru2 P5 87.99(12) . . ?
C70 Ru2 C73 76.26(17) . . ?
C70 Ru2 C76 150.57(19) . . ?
C70 Ru2 C77 173.02(18) . . ?
C73 Ru2 Cl2 162.91(12) . . ?
C73 Ru2 P4 90.51(12) . . ?
C73 Ru2 P5 91.50(12) . . ?
C73 Ru2 C77 109.54(17) . . ?
C76 Ru2 Cl2 122.53(14) . . ?
C76 Ru2 P4 93.35(13) . . ?
C76 Ru2 P5 90.06(13) . . ?
C76 Ru2 C73 74.44(18) . . ?
C76 Ru2 C77 35.12(17) . . ?
C77 Ru2 Cl2 87.48(12) . . ?
C77 Ru2 P4 94.16(13) . . ?
C77 Ru2 P5 87.98(13) . . ?
C85 P4 Ru2 112.60(16) . . ?
C85 P4 C91 100.1(2) . . ?
C85 P4 C97 103.8(2) . . ?
C91 P4 Ru2 119.85(17) . . ?
C97 P4 Ru2 117.71(15) . . ?
C97 P4 C91 100.2(2) . . ?
C103 P5 Ru2 119.67(14) . . ?
C109 P5 Ru2 116.00(15) . . ?
C109 P5 C103 99.4(2) . . ?
C115 P5 Ru2 110.73(15) . . ?
C115 P5 C103 101.5(2) . . ?
C115 P5 C109 107.9(2) . . ?
C71 P6 C121 113.8(2) . . ?
C71 P6 C127 111.0(2) . . ?
C71 P6 C133 108.7(2) . . ?
C127 P6 C121 105.1(2) . . ?
C133 P6 C121 107.8(2) . . ?
C133 P6 C127 110.4(2) . . ?
C81 O6 C82 117.4(4) . . ?
C83 O8 C84 117.0(4) . . ?
C71 C70 Ru2 119.9(3) . . ?
C70 C71 P6 122.3(3) . . ?
C70 C71 C72 112.6(4) . . ?
C72 C71 P6 125.1(3) . . ?
C73 C72 C71 114.3(4) . . ?
C72 C73 Ru2 116.9(3) . . ?
C72 C73 C74 125.4(4) . . ?
C74 C73 Ru2 117.7(3) . . ?
C73 C74 C78 136.2(4) . . ?
C75 C74 C73 112.7(4) . . ?
C75 C74 C78 111.1(4) . . ?
C74 C75 C80 111.3(4) . . ?
C76 C75 C74 114.0(4) . . ?
C76 C75 C80 134.6(4) . . ?
C75 C76 Ru2 121.2(3) . . ?
C77 C76 Ru2 83.8(3) . . ?
C77 C76 C75 154.9(4) . . ?
C76 C77 Ru2 61.1(3) . . ?
C74 C78 C79 103.0(4) . . ?
C80 C79 C78 105.2(4) . . ?
C81 C79 C78 112.2(4) . . ?
C81 C79 C80 109.1(4) . . ?
C81 C79 C83 107.7(4) . . ?
C83 C79 C78 109.0(4) . . ?
C83 C79 C80 113.9(4) . . ?
C75 C80 C79 101.7(4) . . ?
O5 C81 O6 124.2(5) . . ?
O5 C81 C79 126.1(5) . . ?
O6 C81 C79 109.6(4) . . ?
O7 C83 O8 125.0(5) . . ?
O7 C83 C79 122.0(5) . . ?
O8 C83 C79 113.0(4) . . ?
C86 C85 P4 117.2(4) . . ?
C86 C85 C90 119.2(5) . . ?
C90 C85 P4 123.6(4) . . ?
C85 C86 C87 119.8(6) . . ?
C88 C87 C86 119.7(6) . . ?
C87 C88 C89 121.4(6) . . ?
C88 C89 C90 119.8(6) . . ?
C89 C90 C85 120.0(6) . . ?
C92 C91 P4 122.4(4) . . ?
C96 C91 P4 118.3(4) . . ?
C96 C91 C92 119.0(4) . . ?
C93 C92 C91 120.8(5) . . ?
C94 C93 C92 119.5(5) . . ?
C95 C94 C93 120.4(5) . . ?
C94 C95 C96 120.0(5) . . ?
C91 C96 C95 120.3(5) . . ?
C98 C97 P4 120.7(4) . . ?
C98 C97 C102 117.5(5) . . ?
C102 C97 P4 121.8(4) . . ?
C99 C98 C97 121.6(5) . . ?
C100 C99 C98 120.0(5) . . ?
C99 C100 C101 119.7(6) . . ?
C100 C101 C102 120.4(5) . . ?
C101 C102 C97 120.7(5) . . ?
C104 C103 P5 118.2(3) . . ?
C108 C103 P5 123.0(3) . . ?
C108 C103 C104 118.9(4) . . ?
C105 C104 C103 120.4(4) . . ?
C104 C105 C106 119.9(4) . . ?
C107 C106 C105 119.7(4) . . ?
C106 C107 C108 120.7(4) . . ?
C107 C108 C103 120.2(4) . . ?
C110 C109 P5 125.4(4) . . ?
C114 C109 P5 115.4(4) . . ?
C114 C109 C110 119.1(4) . . ?
C111 C110 C109 119.9(5) . . ?
C112 C111 C110 121.1(5) . . ?
C113 C112 C111 119.2(5) . . ?
C112 C113 C114 120.7(6) . . ?
C109 C114 C113 120.0(5) . . ?
C116 C115 P5 119.6(3) . . ?
C116 C115 C120 117.7(4) . . ?
C120 C115 P5 122.3(4) . . ?
C117 C116 C115 122.0(5) . . ?
C116 C117 C118 119.6(5) . . ?
C119 C118 C117 119.9(5) . . ?
C118 C119 C120 120.8(6) . . ?
C115 C120 C119 120.0(5) . . ?
C122 C121 P6 119.2(4) . . ?
C122 C121 C126 119.4(5) . . ?
C126 C121 P6 120.7(4) . . ?
C121 C122 C123 118.6(6) . . ?
C124 C123 C122 120.0(6) . . ?
C125 C124 C123 120.8(6) . . ?
C124 C125 C126 120.1(6) . . ?
C125 C126 C121 121.0(6) . . ?
C128 C127 P6 121.9(4) . . ?
C128 C127 C132 118.4(5) . . ?
C132 C127 P6 119.7(4) . . ?
C129 C128 C127 120.0(5) . . ?
C130 C129 C128 120.6(5) . . ?
C129 C130 C131 120.4(6) . . ?
C130 C131 C132 119.7(5) . . ?
C131 C132 C127 120.8(6) . . ?
C134 C133 P6 120.6(4) . . ?
C134 C133 C138 120.0(5) . . ?
C138 C133 P6 119.4(4) . . ?
C135 C134 C133 120.9(5) . . ?
C136 C135 C134 119.2(5) . . ?
C135 C136 C137 121.2(5) . . ?
C136 C137 C138 120.0(5) . . ?
C133 C138 C137 118.6(5) . . ?
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 Cl1 2.5163(11) . ?
Ru1 P1 2.4251(12) . ?
Ru1 P2 2.4288(12) . ?
Ru1 C1 2.012(4) . ?
Ru1 C4 2.068(4) . ?
Ru1 C7 2.028(4) . ?
Ru1 C8 2.316(4) . ?
P1 C16 1.827(4) . ?
P1 C22 1.839(4) . ?
P1 C28 1.836(5) . ?
P2 C34 1.844(5) . ?
P2 C40 1.830(4) . ?
P2 C46 1.830(4) . ?
P3 C2 1.782(4) . ?
P3 C52 1.804(5) . ?
P3 C58 1.802(5) . ?
P3 C64 1.781(4) . ?
O1 C12 1.195(5) . ?
O2 C12 1.322(5) . ?
O2 C13 1.468(6) . ?
O3 C14 1.176(6) . ?
O4 C14 1.331(7) . ?
O4 C15 1.453(6) . ?
C1 C2 1.388(6) . ?
C2 C3 1.412(6) . ?
C3 C4 1.373(6) . ?
C4 C5 1.412(6) . ?
C5 C6 1.375(6) . ?
C5 C9 1.498(6) . ?
C6 C7 1.378(6) . ?
C6 C11 1.503(6) . ?
C7 C8 1.356(6) . ?
C9 C10 1.565(6) . ?
C10 C11 1.572(7) . ?
C10 C12 1.515(7) . ?
C10 C14 1.533(6) . ?
C16 C17 1.400(7) . ?
C16 C21 1.380(7) . ?
C17 C18 1.377(7) . ?
C18 C19 1.356(8) . ?
C19 C20 1.379(8) . ?
C20 C21 1.380(7) . ?
C22 C23 1.394(7) . ?
C22 C27 1.390(6) . ?
C23 C24 1.376(7) . ?
C24 C25 1.371(8) . ?
C25 C26 1.347(7) . ?
C26 C27 1.413(6) . ?
C28 C29 1.388(6) . ?
C28 C33 1.399(6) . ?
C29 C30 1.387(7) . ?
C30 C31 1.376(7) . ?
C31 C32 1.370(7) . ?
C32 C33 1.387(7) . ?
C34 C35 1.389(6) . ?
C34 C39 1.401(6) . ?
C35 C36 1.395(7) . ?
C36 C37 1.379(7) . ?
C37 C38 1.376(7) . ?
C38 C39 1.389(7) . ?
C40 C41 1.397(6) . ?
C40 C45 1.391(6) . ?
C41 C42 1.398(7) . ?
C42 C43 1.379(8) . ?
C43 C44 1.377(7) . ?
C44 C45 1.381(6) . ?
C46 C47 1.387(7) . ?
C46 C51 1.393(7) . ?
C47 C48 1.404(7) . ?
C48 C49 1.364(9) . ?
C49 C50 1.380(9) . ?
C50 C51 1.367(7) . ?
C52 C53 1.376(7) . ?
C52 C57 1.380(7) . ?
C53 C54 1.402(7) . ?
C54 C55 1.369(8) . ?
C55 C56 1.374(9) . ?
C56 C57 1.386(8) . ?
C58 C59 1.373(7) . ?
C58 C63 1.377(7) . ?
C59 C60 1.390(7) . ?
C60 C61 1.358(8) . ?
C61 C62 1.386(8) . ?
C62 C63 1.369(8) . ?
C64 C65 1.383(6) . ?
C64 C69 1.401(6) . ?
C65 C66 1.392(6) . ?
C66 C67 1.389(7) . ?
C67 C68 1.372(7) . ?
C68 C69 1.379(6) . ?
Ru2 Cl2 2.5015(11) . ?
Ru2 P4 2.4308(12) . ?
Ru2 P5 2.4057(12) . ?
Ru2 C70 1.997(4) . ?
Ru2 C73 2.082(4) . ?
Ru2 C76 2.030(4) . ?
Ru2 C77 2.306(5) . ?
P4 C85 1.825(5) . ?
P4 C91 1.840(4) . ?
P4 C97 1.840(5) . ?
P5 C103 1.852(5) . ?
P5 C109 1.846(4) . ?
P5 C115 1.828(4) . ?
P6 C71 1.783(4) . ?
P6 C121 1.801(5) . ?
P6 C127 1.795(5) . ?
P6 C133 1.795(4) . ?
O5 C81 1.177(6) . ?
O6 C81 1.331(6) . ?
O6 C82 1.442(6) . ?
O7 C83 1.203(6) . ?
O8 C83 1.316(6) . ?
O8 C84 1.462(7) . ?
C70 C71 1.400(6) . ?
C71 C72 1.416(6) . ?
C72 C73 1.374(6) . ?
C73 C74 1.418(6) . ?
C74 C75 1.385(6) . ?
C74 C78 1.502(6) . ?
C75 C76 1.363(6) . ?
C75 C80 1.517(6) . ?
C76 C77 1.334(7) . ?
C78 C79 1.563(6) . ?
C79 C80 1.559(7) . ?
C79 C81 1.524(6) . ?
C79 C83 1.532(7) . ?
C85 C86 1.384(7) . ?
C85 C90 1.408(8) . ?
C86 C87 1.404(8) . ?
C87 C88 1.366(9) . ?
C88 C89 1.370(9) . ?
C89 C90 1.381(7) . ?
C91 C92 1.384(7) . ?
C91 C96 1.379(7) . ?
C92 C93 1.381(6) . ?
C93 C94 1.377(7) . ?
C94 C95 1.372(8) . ?
C95 C96 1.386(7) . ?
C97 C98 1.385(7) . ?
C97 C102 1.398(7) . ?
C98 C99 1.385(7) . ?
C99 C100 1.368(8) . ?
C100 C101 1.379(8) . ?
C101 C102 1.383(8) . ?
C103 C104 1.407(6) . ?
C103 C108 1.389(6) . ?
C104 C105 1.382(6) . ?
C105 C106 1.398(7) . ?
C106 C107 1.376(7) . ?
C107 C108 1.389(6) . ?
C109 C110 1.390(7) . ?
C109 C114 1.388(7) . ?
C110 C111 1.386(7) . ?
C111 C112 1.375(9) . ?
C112 C113 1.374(8) . ?
C113 C114 1.393(7) . ?
C115 C116 1.388(6) . ?
C115 C120 1.393(7) . ?
C116 C117 1.375(7) . ?
C117 C118 1.377(8) . ?
C118 C119 1.362(9) . ?
C119 C120 1.395(7) . ?
C121 C122 1.377(7) . ?
C121 C126 1.382(7) . ?
C122 C123 1.398(9) . ?
C123 C124 1.387(10) . ?
C124 C125 1.325(9) . ?
C125 C126 1.374(8) . ?
C127 C128 1.380(7) . ?
C127 C132 1.386(7) . ?
C128 C129 1.374(7) . ?
C129 C130 1.352(7) . ?
C130 C131 1.364(8) . ?
C131 C132 1.366(8) . ?
C133 C134 1.381(7) . ?
C133 C138 1.387(7) . ?
C134 C135 1.376(7) . ?
C135 C136 1.363(8) . ?
C136 C137 1.376(8) . ?
C137 C138 1.395(7) . ?
