#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/32/7013274.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_7013274
loop_
_publ_author_name
'Richard L. Cordiner'
'Deborah Corcoran'
'Dmitri S. Yufit'
'Andrés E. Goeta'
'Judith A. K. Howard'
'Paul J. Low'
_publ_section_title
;
 Cyanoacetylenes and cyanoacetylides: versatile ligands in
 organometallic chemistry
;
_journal_issue                   18
_journal_name_full               'Dalton Trans.'
_journal_page_first              3541
_journal_page_last               3549
_journal_paper_doi               10.1039/b306089f
_journal_year                    2003
_chemical_formula_moiety         C85H70P4N1Ru2,PF6,3CH2Cl2
_chemical_formula_sum            'C88 H76 Cl6 F6 N P5 Ru2'
_chemical_formula_weight         1831.19
_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                 112.92(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1761(5)
_cell_length_b                   45.8822(17)
_cell_length_c                   14.4799(6)
_cell_measurement_reflns_used    2847
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.71
_cell_volume                     8062.7(8)
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.864
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'Bruker SMART-1K CCD Difractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            61477
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  0.9043
_exptl_absorpt_correction_T_min  0.8436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (1998)'
_exptl_crystal_colour            'light green-yellow'
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3720
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.819
_refine_diff_density_min         -1.499
_refine_diff_density_rms         0.087
_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     968
_refine_ls_number_reflns         16576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0300P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                14038
_reflns_number_total             16576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b306089f.txt
_cod_data_source_block           7
_cod_original_cell_volume        8062.9(5)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7013274
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 0.87344(2) 0.070074(5) 0.309608(19) 0.01401(7) Uani 1 1 d . . .
Ru2 Ru 1.10642(2) 0.187563(5) 0.07312(2) 0.01580(7) Uani 1 1 d . . .
F1 F 0.53811(19) 0.04800(5) 0.51358(17) 0.0347(5) Uani 1 1 d . . .
F2 F 0.45262(19) 0.07176(5) 0.60020(16) 0.0317(5) Uani 1 1 d . . .
F3 F 0.46392(19) 0.09270(5) 0.46236(16) 0.0345(5) Uani 1 1 d . . .
F4 F 0.64993(19) 0.08684(5) 0.52933(17) 0.0371(6) Uani 1 1 d . . .
F5 F 0.6390(2) 0.06608(5) 0.66781(16) 0.0379(6) Uani 1 1 d . . .
F6 F 0.5647(2) 0.11069(5) 0.61748(19) 0.0408(6) Uani 1 1 d . . .
N1 N 0.9163(3) 0.09506(7) 0.2175(2) 0.0186(6) Uani 0.50 1 d P . .
N1A N 1.0188(3) 0.15636(7) 0.1063(2) 0.0203(7) Uani 0.50 1 d P . .
P1 P 0.68944(7) 0.072411(18) 0.20126(6) 0.01429(17) Uani 1 1 d . . .
P2 P 0.92279(7) 0.027406(18) 0.25134(6) 0.01514(17) Uani 1 1 d . . .
P3 P 0.95391(8) 0.208796(18) -0.05122(6) 0.01776(18) Uani 1 1 d . . .
P4 P 1.15426(7) 0.152848(18) -0.01981(6) 0.01624(18) Uani 1 1 d . . .
P5 P 0.55165(8) 0.07930(2) 0.56540(7) 0.0230(2) Uani 1 1 d . . .
C2 C 0.9469(3) 0.11400(8) 0.1775(3) 0.0211(7) Uani 1 1 d . . .
C3 C 0.9822(3) 0.13670(8) 0.1375(3) 0.0227(8) Uani 1 1 d . . .
C4 C 1.0188(3) 0.15636(7) 0.1063(2) 0.0203(7) Uani 0.50 1 d P . .
C4A C 0.9163(3) 0.09506(7) 0.2175(2) 0.0186(6) Uani 0.50 1 d P . .
C11 C 1.2279(4) 0.19150(8) 0.2309(3) 0.0311(9) Uani 1 1 d . . .
H11A H 1.2425 0.1766 0.2848 0.037 Uiso 1 1 calc R . .
C12 C 1.1519(3) 0.21528(8) 0.2108(3) 0.0281(9) Uani 1 1 d . . .
H12A H 1.1038 0.2199 0.2479 0.034 Uiso 1 1 calc R . .
C13 C 1.1638(3) 0.23226(8) 0.1333(3) 0.0250(8) Uani 1 1 d . . .
H13A H 1.1241 0.2509 0.1057 0.030 Uiso 1 1 calc R . .
C14 C 1.2447(3) 0.21920(8) 0.1048(3) 0.0261(8) Uani 1 1 d . . .
H14A H 1.2730 0.2271 0.0550 0.031 Uiso 1 1 calc R . .
C15 C 1.2847(3) 0.19422(8) 0.1661(3) 0.0297(9) Uani 1 1 d . . .
H15A H 1.3460 0.1813 0.1663 0.036 Uiso 1 1 calc R . .
C21 C 0.8403(3) 0.09357(9) 0.4314(3) 0.0318(9) Uani 1 1 d . . .
H21A H 0.7739 0.1057 0.4220 0.038 Uiso 1 1 calc R . .
C22 C 0.9400(4) 0.10380(8) 0.4300(3) 0.0315(9) Uani 1 1 d . . .
H22A H 0.9572 0.1245 0.4200 0.038 Uiso 1 1 calc R . .
C23 C 1.0155(3) 0.08001(9) 0.4535(3) 0.0275(8) Uani 1 1 d . . .
H23A H 1.0948 0.0811 0.4632 0.033 Uiso 1 1 calc R . .
C24 C 0.9602(3) 0.05517(8) 0.4683(2) 0.0258(8) Uani 1 1 d . . .
H24A H 0.9939 0.0355 0.4897 0.031 Uiso 1 1 calc R . .
C25 C 0.8525(3) 0.06316(9) 0.4550(3) 0.0276(9) Uani 1 1 d . . .
H25A H 0.7966 0.0503 0.4654 0.033 Uiso 1 1 calc R . .
C31 C 0.6033(3) 0.04270(7) 0.2145(2) 0.0168(7) Uani 1 1 d . . .
C32 C 0.5659(3) 0.02092(7) 0.1414(3) 0.0200(7) Uani 1 1 d . . .
H32A H 0.5786 0.0228 0.0815 0.024 Uiso 1 1 calc R . .
C33 C 0.5100(3) -0.00356(8) 0.1553(3) 0.0254(8) Uani 1 1 d . . .
H33A H 0.4854 -0.0182 0.1049 0.030 Uiso 1 1 calc R . .
C34 C 0.4905(3) -0.00658(8) 0.2422(3) 0.0236(8) Uani 1 1 d . . .
H34A H 0.4523 -0.0231 0.2516 0.028 Uiso 1 1 calc R . .
C35 C 0.5275(3) 0.01496(8) 0.3154(3) 0.0212(7) Uani 1 1 d . . .
H35A H 0.5137 0.0131 0.3748 0.025 Uiso 1 1 calc R . .
C36 C 0.5840(3) 0.03894(7) 0.3027(2) 0.0188(7) Uani 1 1 d . . .
H36A H 0.6103 0.0531 0.3544 0.023 Uiso 1 1 calc R . .
C41 C 0.6301(3) 0.10662(7) 0.2259(2) 0.0185(7) Uani 1 1 d . . .
C42 C 0.5447(3) 0.10854(8) 0.2593(3) 0.0221(7) Uani 1 1 d . . .
H42A H 0.5097 0.0913 0.2683 0.026 Uiso 1 1 calc R . .
C43 C 0.5101(3) 0.13551(8) 0.2796(3) 0.0282(8) Uani 1 1 d . . .
H43A H 0.4530 0.1366 0.3041 0.034 Uiso 1 1 calc R . .
C44 C 0.5582(3) 0.16074(8) 0.2646(3) 0.0283(9) Uani 1 1 d . . .
H44A H 0.5339 0.1791 0.2782 0.034 Uiso 1 1 calc R . .
C45 C 0.6422(3) 0.15925(8) 0.2295(3) 0.0300(9) Uani 1 1 d . . .
H45A H 0.6747 0.1766 0.2181 0.036 Uiso 1 1 calc R . .
C46 C 0.6788(3) 0.13233(8) 0.2112(3) 0.0248(8) Uani 1 1 d . . .
H46A H 0.7374 0.1314 0.1885 0.030 Uiso 1 1 calc R . .
C51 C 0.6376(3) 0.07619(6) 0.0640(2) 0.0151(7) Uani 1 1 d . . .
C52 C 0.5238(3) 0.08084(8) 0.0121(3) 0.0215(7) Uani 1 1 d . . .
H52A H 0.4774 0.0818 0.0485 0.026 Uiso 1 1 calc R . .
C53 C 0.4786(3) 0.08404(8) -0.0909(3) 0.0248(8) Uani 1 1 d . . .
H53A H 0.4018 0.0874 -0.1249 0.030 Uiso 1 1 calc R . .
C54 C 0.5459(3) 0.08230(8) -0.1447(3) 0.0251(8) Uani 1 1 d . . .
H54A H 0.5150 0.0842 -0.2157 0.030 Uiso 1 1 calc R . .
C55 C 0.6579(3) 0.07786(7) -0.0948(3) 0.0217(8) Uani 1 1 d . . .
H55A H 0.7035 0.0767 -0.1318 0.026 Uiso 1 1 calc R . .
C56 C 0.7048(3) 0.07501(7) 0.0096(2) 0.0174(7) Uani 1 1 d . . .
H56A H 0.7820 0.0723 0.0433 0.021 Uiso 1 1 calc R . .
C61 C 0.8619(3) -0.00694(7) 0.2708(2) 0.0177(7) Uani 1 1 d . . .
C62 C 0.8030(3) -0.00750(7) 0.3324(3) 0.0203(7) Uani 1 1 d . . .
H62A H 0.7910 0.0102 0.3607 0.024 Uiso 1 1 calc R . .
C63 C 0.7613(3) -0.03330(8) 0.3534(3) 0.0268(8) Uani 1 1 d . . .
H63A H 0.7205 -0.0331 0.3950 0.032 Uiso 1 1 calc R . .
C64 C 0.7793(3) -0.05924(8) 0.3136(3) 0.0284(9) Uani 1 1 d . . .
H64A H 0.7512 -0.0770 0.3280 0.034 Uiso 1 1 calc R . .
C65 C 0.8385(3) -0.05938(8) 0.2526(3) 0.0299(9) Uani 1 1 d . . .
H65A H 0.8518 -0.0773 0.2262 0.036 Uiso 1 1 calc R . .
C66 C 0.8787(3) -0.03345(8) 0.2298(3) 0.0234(8) Uani 1 1 d . . .
H66A H 0.9174 -0.0337 0.1865 0.028 Uiso 1 1 calc R . .
C71 C 1.0727(3) 0.02055(7) 0.3180(2) 0.0182(7) Uani 1 1 d . . .
C72 C 1.1164(3) -0.00708(8) 0.3521(3) 0.0224(8) Uani 1 1 d . . .
H72A H 1.0684 -0.0232 0.3431 0.027 Uiso 1 1 calc R . .
C73 C 1.2297(3) -0.01105(9) 0.3989(3) 0.0284(9) Uani 1 1 d . . .
H73A H 1.2585 -0.0300 0.4201 0.034 Uiso 1 1 calc R . .
C74 C 1.3005(3) 0.01217(10) 0.4148(3) 0.0314(9) Uani 1 1 d . . .
H74A H 1.3777 0.0093 0.4476 0.038 Uiso 1 1 calc R . .
C75 C 1.2585(3) 0.03970(9) 0.3829(3) 0.0299(9) Uani 1 1 d . . .
H75A H 1.3073 0.0558 0.3940 0.036 Uiso 1 1 calc R . .
C76 C 1.1459(3) 0.04399(8) 0.3348(3) 0.0240(8) Uani 1 1 d . . .
H76A H 1.1181 0.0630 0.3131 0.029 Uiso 1 1 calc R . .
C81 C 0.9067(3) 0.02507(7) 0.1196(2) 0.0172(7) Uani 1 1 d . . .
C82 C 0.8163(3) 0.01118(7) 0.0476(3) 0.0202(7) Uani 1 1 d . . .
H82A H 0.7641 0.0016 0.0675 0.024 Uiso 1 1 calc R . .
C83 C 0.8016(3) 0.01119(8) -0.0527(3) 0.0249(8) Uani 1 1 d . . .
H83A H 0.7406 0.0012 -0.1006 0.030 Uiso 1 1 calc R . .
C84 C 0.8758(3) 0.02579(8) -0.0835(3) 0.0284(9) Uani 1 1 d . . .
H84A H 0.8651 0.0260 -0.1523 0.034 Uiso 1 1 calc R . .
C85 C 0.9652(3) 0.03988(8) -0.0128(3) 0.0269(8) Uani 1 1 d . . .
H85A H 1.0161 0.0498 -0.0334 0.032 Uiso 1 1 calc R . .
C86 C 0.9813(3) 0.03966(7) 0.0883(3) 0.0202(7) Uani 1 1 d . . .
H86A H 1.0431 0.0494 0.1361 0.024 Uiso 1 1 calc R . .
C91 C 0.8208(3) 0.19137(7) -0.1241(3) 0.0204(7) Uani 1 1 d . . .
C92 C 0.7984(4) 0.16289(9) -0.1091(4) 0.0467(13) Uani 1 1 d . . .
H92A H 0.8541 0.1511 -0.0623 0.056 Uiso 1 1 calc R . .
C93 C 0.6946(4) 0.15125(11) -0.1623(5) 0.0647(17) Uani 1 1 d . . .
H93A H 0.6808 0.1314 -0.1526 0.078 Uiso 1 1 calc R . .
C94 C 0.6118(4) 0.16791(9) -0.2283(3) 0.0383(10) Uani 1 1 d . . .
H94A H 0.5407 0.1598 -0.2629 0.046 Uiso 1 1 calc R . .
C95 C 0.6327(3) 0.19632(9) -0.2439(3) 0.0316(9) Uani 1 1 d . . .
H95A H 0.5759 0.2080 -0.2897 0.038 Uiso 1 1 calc R . .
C96 C 0.7364(3) 0.20796(9) -0.1929(3) 0.0337(9) Uani 1 1 d . . .
H96A H 0.7505 0.2276 -0.2051 0.040 Uiso 1 1 calc R . .
C101 C 0.8986(3) 0.23784(7) 0.0042(3) 0.0217(7) Uani 1 1 d . . .
C102 C 0.8790(3) 0.23031(8) 0.0895(3) 0.0286(9) Uani 1 1 d . . .
H10A H 0.8981 0.2114 0.1177 0.034 Uiso 1 1 calc R . .
C103 C 0.8317(4) 0.25018(9) 0.1334(3) 0.0361(10) Uani 1 1 d . . .
H10B H 0.8195 0.2448 0.1916 0.043 Uiso 1 1 calc R . .
C104 C 0.8026(4) 0.27759(9) 0.0929(3) 0.0394(10) Uani 1 1 d . . .
H10C H 0.7707 0.2912 0.1234 0.047 Uiso 1 1 calc R . .
C105 C 0.8198(4) 0.28535(9) 0.0073(3) 0.0388(10) Uani 1 1 d . . .
H10D H 0.7995 0.3042 -0.0209 0.047 Uiso 1 1 calc R . .
C106 C 0.8673(3) 0.26537(8) -0.0376(3) 0.0297(9) Uani 1 1 d . . .
H10E H 0.8780 0.2706 -0.0966 0.036 Uiso 1 1 calc R . .
C111 C 0.9879(3) 0.22671(7) -0.1488(3) 0.0222(8) Uani 1 1 d . . .
C112 C 0.9521(3) 0.21496(9) -0.2457(3) 0.0303(9) Uani 1 1 d . . .
H11B H 0.9020 0.1990 -0.2637 0.036 Uiso 1 1 calc R . .
C113 C 0.9896(4) 0.22656(10) -0.3158(3) 0.0394(11) Uani 1 1 d . . .
H11C H 0.9643 0.2186 -0.3815 0.047 Uiso 1 1 calc R . .
C114 C 1.0634(4) 0.24957(10) -0.2906(3) 0.0370(10) Uani 1 1 d . . .
H11D H 1.0893 0.2572 -0.3384 0.044 Uiso 1 1 calc R . .
C115 C 1.0991(3) 0.26131(8) -0.1953(3) 0.0302(9) Uani 1 1 d . . .
H11E H 1.1495 0.2771 -0.1776 0.036 Uiso 1 1 calc R . .
C116 C 1.0616(3) 0.25014(8) -0.1252(3) 0.0256(8) Uani 1 1 d . . .
H11F H 1.0864 0.2585 -0.0601 0.031 Uiso 1 1 calc R . .
C121 C 1.0550(3) 0.13704(7) -0.1369(3) 0.0214(7) Uani 1 1 d . . .
C122 C 1.0543(4) 0.14305(9) -0.2312(3) 0.0318(9) Uani 1 1 d . . .
H12B H 1.1065 0.1563 -0.2376 0.038 Uiso 1 1 calc R . .
C123 C 0.9779(4) 0.12984(10) -0.3159(3) 0.0400(11) Uani 1 1 d . . .
H12C H 0.9782 0.1343 -0.3799 0.048 Uiso 1 1 calc R . .
C124 C 0.9015(4) 0.11031(11) -0.3087(3) 0.0404(11) Uani 1 1 d . . .
H12D H 0.8487 0.1016 -0.3672 0.048 Uiso 1 1 calc R . .
C125 C 0.9030(4) 0.10358(12) -0.2152(3) 0.0493(13) Uani 1 1 d . . .
H12E H 0.8517 0.0899 -0.2093 0.059 Uiso 1 1 calc R . .
C126 C 0.9789(4) 0.11672(11) -0.1296(3) 0.0414(11) Uani 1 1 d . . .
H12F H 0.9792 0.1119 -0.0657 0.050 Uiso 1 1 calc R . .
C131 C 1.2086(3) 0.11891(7) 0.0494(2) 0.0176(7) Uani 1 1 d . . .
C132 C 1.2304(3) 0.11633(8) 0.1511(3) 0.0213(7) Uani 1 1 d . . .
H13B H 1.2183 0.1326 0.1862 0.026 Uiso 1 1 calc R . .
C133 C 1.2696(3) 0.09049(8) 0.2022(3) 0.0263(8) Uani 1 1 d . . .
H13C H 1.2842 0.0892 0.2717 0.032 Uiso 1 1 calc R . .
C134 C 1.2875(3) 0.06640(8) 0.1520(3) 0.0285(9) Uani 1 1 d . . .
H13D H 1.3132 0.0486 0.1868 0.034 Uiso 1 1 calc R . .
C135 C 1.2676(3) 0.06857(8) 0.0517(3) 0.0293(9) Uani 1 1 d . . .
H13E H 1.2804 0.0522 0.0172 0.035 Uiso 1 1 calc R . .
C136 C 1.2290(3) 0.09459(8) 0.0003(3) 0.0248(8) Uani 1 1 d . . .
H13F H 1.2162 0.0959 -0.0689 0.030 Uiso 1 1 calc R . .
C141 C 1.2678(3) 0.16566(7) -0.0532(3) 0.0205(7) Uani 1 1 d . . .
C142 C 1.2508(3) 0.19097(8) -0.1115(3) 0.0272(8) Uani 1 1 d . . .
H14B H 1.1810 0.2003 -0.1350 0.033 Uiso 1 1 calc R . .
C143 C 1.3351(4) 0.20248(9) -0.1353(3) 0.0344(10) Uani 1 1 d . . .
H14C H 1.3226 0.2196 -0.1752 0.041 Uiso 1 1 calc R . .
C144 C 1.4375(4) 0.18905(10) -0.1010(4) 0.0435(11) Uani 1 1 d . . .
H14D H 1.4951 0.1969 -0.1175 0.052 Uiso 1 1 calc R . .
C145 C 1.4555(4) 0.16412(10) -0.0424(4) 0.0389(10) Uani 1 1 d . . .
H14E H 1.5256 0.1549 -0.0186 0.047 Uiso 1 1 calc R . .
C146 C 1.3710(3) 0.15255(9) -0.0183(3) 0.0297(9) Uani 1 1 d . . .
H14F H 1.3841 0.1356 0.0222 0.036 Uiso 1 1 calc R . .
C1S C 0.1646(4) 0.34058(10) 0.0352(4) 0.0441(11) Uiso 1 1 d . . .
H1SA H 0.1547 0.3587 -0.0044 0.053 Uiso 1 1 calc R . .
H1SB H 0.1922 0.3459 0.1070 0.053 Uiso 1 1 calc R . .
Cl1 Cl 0.03661(11) 0.32249(3) 0.00055(9) 0.0491(3) Uani 1 1 d . . .
Cl2 Cl 0.26150(12) 0.31795(4) 0.01389(11) 0.0711(5) Uani 1 1 d . . .
C2S C 0.3017(4) 0.12776(11) 0.5345(4) 0.0490(12) Uiso 1 1 d . . .
H2SA H 0.3152 0.1066 0.5461 0.059 Uiso 1 1 calc R . .
H2SB H 0.3722 0.1372 0.5423 0.059 Uiso 1 1 calc R . .
Cl3 Cl 0.25562(16) 0.14206(3) 0.62410(13) 0.0715(5) Uani 1 1 d . . .
Cl4 Cl 0.20404(11) 0.13354(3) 0.41086(11) 0.0560(3) Uani 1 1 d . . .
C3SA C 0.9824(13) 0.1925(3) 0.4281(10) 0.071(4) Uiso 0.50 1 d P A 1
H3SA H 0.9442 0.1848 0.4637 0.085 Uiso 0.50 1 d P B 1
H3SB H 1.0664 0.1878 0.4765 0.085 Uiso 0.50 1 d P C 1
Cl5A Cl 0.9761(8) 0.23202(12) 0.4286(4) 0.0318(13) Uiso 0.25 1 d P A 1
Cl5B Cl 0.9310(8) 0.22815(17) 0.4181(6) 0.072(2) Uiso 0.25 1 d P A 1
Cl6A Cl 0.95352(18) 0.17906(4) 0.31331(15) 0.0678(5) Uiso 0.80 1 d P A 1
C3SB C 1.0293(10) 0.1982(2) 0.4280(8) 0.048(3) Uiso 0.50 1 d P D 2
H3SC H 1.0412 0.1897 0.4900 0.058 Uiso 0.50 1 d P E 2
H3SD H 1.0991 0.1944 0.4157 0.058 Uiso 0.50 1 d P F 2
Cl5C Cl 1.0139(7) 0.23518(13) 0.4314(5) 0.0384(15) Uiso 0.25 1 d P D 2
Cl5D Cl 1.0399(8) 0.2379(2) 0.4127(7) 0.086(3) Uiso 0.25 1 d P D 2
Cl6B Cl 0.9086(6) 0.18424(16) 0.3402(5) 0.0582(17) Uiso 0.20 1 d P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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
N1 Ru1 C24 134.12(14) . . ?
N1 Ru1 C23 98.80(13) . . ?
C24 Ru1 C23 36.81(14) . . ?
N1 Ru1 C22 89.78(13) . . ?
C24 Ru1 C22 61.52(14) . . ?
C23 Ru1 C22 37.12(15) . . ?
N1 Ru1 C25 150.96(13) . . ?
C24 Ru1 C25 36.45(14) . . ?
C23 Ru1 C25 61.35(14) . . ?
C22 Ru1 C25 61.47(14) . . ?
N1 Ru1 C21 116.06(14) . . ?
C24 Ru1 C21 61.26(14) . . ?
C23 Ru1 C21 61.34(15) . . ?
C22 Ru1 C21 36.43(16) . . ?
C25 Ru1 C21 37.08(15) . . ?
N1 Ru1 P1 90.84(9) . . ?
C24 Ru1 P1 133.58(10) . . ?
C23 Ru1 P1 153.38(11) . . ?
C22 Ru1 P1 118.94(12) . . ?
C25 Ru1 P1 99.37(10) . . ?
C21 Ru1 P1 92.13(11) . . ?
N1 Ru1 P2 92.83(9) . . ?
C24 Ru1 P2 90.69(10) . . ?
C23 Ru1 P2 105.00(11) . . ?
C22 Ru1 P2 141.74(12) . . ?
C25 Ru1 P2 112.00(11) . . ?
C21 Ru1 P2 148.85(11) . . ?
P1 Ru1 P2 99.20(3) . . ?
N1A Ru2 C15 121.44(14) . . ?
N1A Ru2 C11 93.62(14) . . ?
C15 Ru2 C11 37.02(15) . . ?
N1A Ru2 C14 155.79(13) . . ?
C15 Ru2 C14 37.12(14) . . ?
C11 Ru2 C14 62.21(14) . . ?
N1A Ru2 C12 99.86(13) . . ?
C15 Ru2 C12 61.99(15) . . ?
C11 Ru2 C12 37.37(15) . . ?
C14 Ru2 C12 62.22(14) . . ?
N1A Ru2 C13 134.18(13) . . ?
C15 Ru2 C13 61.50(14) . . ?
C11 Ru2 C13 61.87(14) . . ?
C14 Ru2 C13 36.91(14) . . ?
C12 Ru2 C13 37.06(13) . . ?
N1A Ru2 P4 87.74(9) . . ?
C15 Ru2 P4 89.09(10) . . ?
C11 Ru2 P4 113.60(11) . . ?
C14 Ru2 P4 100.42(10) . . ?
C12 Ru2 P4 149.87(11) . . ?
C13 Ru2 P4 136.49(10) . . ?
N1A Ru2 P3 94.57(10) . . ?
C15 Ru2 P3 143.17(11) . . ?
C11 Ru2 P3 144.96(11) . . ?
C14 Ru2 P3 106.05(10) . . ?
C12 Ru2 P3 107.59(11) . . ?
C13 Ru2 P3 88.66(10) . . ?
P4 Ru2 P3 100.73(3) . . ?
C2 N1 Ru1 166.9(3) . . ?
C3 N1A Ru2 169.8(3) . . ?
C31 P1 C51 101.46(15) . . ?
C31 P1 C41 106.59(16) . . ?
C51 P1 C41 96.99(14) . . ?
C31 P1 Ru1 114.95(11) . . ?
C51 P1 Ru1 125.77(11) . . ?
C41 P1 Ru1 108.52(11) . . ?
C81 P2 C61 103.18(15) . . ?
C81 P2 C71 101.51(15) . . ?
C61 P2 C71 102.37(15) . . ?
C81 P2 Ru1 119.37(10) . . ?
C61 P2 Ru1 117.79(11) . . ?
C71 P2 Ru1 110.21(11) . . ?
C111 P3 C91 102.54(16) . . ?
C111 P3 C101 105.51(16) . . ?
C91 P3 C101 96.53(16) . . ?
C111 P3 Ru2 112.79(12) . . ?
C91 P3 Ru2 127.22(12) . . ?
C101 P3 Ru2 109.52(12) . . ?
C141 P4 C131 103.30(16) . . ?
C141 P4 C121 104.06(16) . . ?
C131 P4 C121 98.90(15) . . ?
C141 P4 Ru2 111.40(11) . . ?
C131 P4 Ru2 113.60(11) . . ?
C121 P4 Ru2 123.21(12) . . ?
F1 P5 F5 90.18(13) . . ?
F1 P5 F6 179.72(15) . . ?
F5 P5 F6 89.89(14) . . ?
F1 P5 F2 89.89(13) . . ?
F5 P5 F2 90.37(13) . . ?
F6 P5 F2 89.83(13) . . ?
F1 P5 F4 89.86(13) . . ?
F5 P5 F4 90.18(13) . . ?
F6 P5 F4 90.42(13) . . ?
F2 P5 F4 179.39(14) . . ?
F1 P5 F3 89.97(13) . . ?
F5 P5 F3 179.82(17) . . ?
F6 P5 F3 89.96(14) . . ?
F2 P5 F3 89.73(13) . . ?
F4 P5 F3 89.72(13) . . ?
N1 C2 C3 176.1(4) . . ?
N1A C3 C2 176.4(4) . . ?
C15 C11 C12 107.9(3) . . ?
C15 C11 Ru2 71.5(2) . . ?
C12 C11 Ru2 71.8(2) . . ?
C13 C12 C11 107.1(3) . . ?
C13 C12 Ru2 71.49(19) . . ?
C11 C12 Ru2 70.9(2) . . ?
C14 C13 C12 108.9(3) . . ?
C14 C13 Ru2 71.2(2) . . ?
C12 C13 Ru2 71.4(2) . . ?
C13 C14 C15 107.3(3) . . ?
C13 C14 Ru2 71.9(2) . . ?
C15 C14 Ru2 71.2(2) . . ?
C11 C15 C14 108.8(4) . . ?
C11 C15 Ru2 71.5(2) . . ?
C14 C15 Ru2 71.6(2) . . ?
C22 C21 C25 108.1(4) . . ?
C22 C21 Ru1 71.4(2) . . ?
C25 C21 Ru1 71.4(2) . . ?
C21 C22 C23 108.1(3) . . ?
C21 C22 Ru1 72.2(2) . . ?
C23 C22 Ru1 71.4(2) . . ?
C24 C23 C22 107.5(4) . . ?
C24 C23 Ru1 71.6(2) . . ?
C22 C23 Ru1 71.4(2) . . ?
C25 C24 C23 108.8(3) . . ?
C25 C24 Ru1 72.2(2) . . ?
C23 C24 Ru1 71.6(2) . . ?
C24 C25 C21 107.6(3) . . ?
C24 C25 Ru1 71.3(2) . . ?
C21 C25 Ru1 71.5(2) . . ?
C32 C31 C36 117.7(3) . . ?
C32 C31 P1 120.2(2) . . ?
C36 C31 P1 121.7(3) . . ?
C31 C32 C33 121.0(3) . . ?
C34 C33 C32 120.3(3) . . ?
C33 C34 C35 119.1(3) . . ?
C36 C35 C34 120.8(3) . . ?
C35 C36 C31 121.1(3) . . ?
C42 C41 C46 118.8(3) . . ?
C42 C41 P1 125.5(3) . . ?
C46 C41 P1 115.6(3) . . ?
C43 C42 C41 120.4(3) . . ?
C44 C43 C42 120.5(4) . . ?
C43 C44 C45 119.8(3) . . ?
C44 C45 C46 120.0(3) . . ?
C45 C46 C41 120.5(3) . . ?
C56 C51 C52 118.8(3) . . ?
C56 C51 P1 123.8(3) . . ?
C52 C51 P1 117.4(2) . . ?
C53 C52 C51 120.9(3) . . ?
C52 C53 C54 119.8(3) . . ?
C55 C54 C53 119.9(3) . . ?
C54 C55 C56 120.8(3) . . ?
C51 C56 C55 119.7(3) . . ?
C62 C61 C66 118.2(3) . . ?
C62 C61 P2 120.0(3) . . ?
C66 C61 P2 121.8(3) . . ?
C63 C62 C61 121.6(3) . . ?
C64 C63 C62 119.7(4) . . ?
C63 C64 C65 120.0(3) . . ?
C64 C65 C66 120.4(3) . . ?
C65 C66 C61 120.1(3) . . ?
C72 C71 C76 118.2(3) . . ?
C72 C71 P2 123.0(3) . . ?
C76 C71 P2 118.8(3) . . ?
C73 C72 C71 120.5(3) . . ?
C74 C73 C72 120.6(4) . . ?
C73 C74 C75 119.7(4) . . ?
C74 C75 C76 120.5(4) . . ?
C75 C76 C71 120.6(3) . . ?
C82 C81 C86 118.6(3) . . ?
C82 C81 P2 121.5(3) . . ?
C86 C81 P2 119.7(3) . . ?
C83 C82 C81 120.8(3) . . ?
C82 C83 C84 120.4(4) . . ?
C85 C84 C83 119.2(3) . . ?
C84 C85 C86 120.8(3) . . ?
C85 C86 C81 120.2(3) . . ?
C92 C91 C96 118.0(4) . . ?
C92 C91 P3 122.5(3) . . ?
C96 C91 P3 119.3(3) . . ?
C91 C92 C93 120.3(4) . . ?
C94 C93 C92 121.1(4) . . ?
C95 C94 C93 119.4(4) . . ?
C94 C95 C96 120.0(4) . . ?
C95 C96 C91 121.2(4) . . ?
C106 C101 C102 118.8(3) . . ?
C106 C101 P3 124.5(3) . . ?
C102 C101 P3 116.4(3) . . ?
C103 C102 C101 120.7(4) . . ?
C104 C103 C102 120.3(4) . . ?
C103 C104 C105 119.8(4) . . ?
C104 C105 C106 120.2(4) . . ?
C101 C106 C105 120.1(4) . . ?
C116 C111 C112 118.2(3) . . ?
C116 C111 P3 120.7(3) . . ?
C112 C111 P3 120.7(3) . . ?
C113 C112 C111 120.3(4) . . ?
C114 C113 C112 120.7(4) . . ?
C115 C114 C113 119.4(4) . . ?
C114 C115 C116 120.5(4) . . ?
C115 C116 C111 121.0(4) . . ?
C122 C121 C126 118.3(3) . . ?
C122 C121 P4 123.9(3) . . ?
C126 C121 P4 117.7(3) . . ?
C123 C122 C121 120.5(4) . . ?
C124 C123 C122 121.0(4) . . ?
C123 C124 C125 119.1(4) . . ?
C124 C125 C126 120.4(4) . . ?
C125 C126 C121 120.5(4) . . ?
C132 C131 C136 117.8(3) . . ?
C132 C131 P4 121.7(3) . . ?
C136 C131 P4 120.5(3) . . ?
C133 C132 C131 121.2(3) . . ?
C132 C133 C134 120.3(3) . . ?
C135 C134 C133 119.5(3) . . ?
C134 C135 C136 120.3(3) . . ?
C135 C136 C131 120.8(3) . . ?
C146 C141 C142 118.8(3) . . ?
C146 C141 P4 123.2(3) . . ?
C142 C141 P4 117.9(3) . . ?
C143 C142 C141 120.6(4) . . ?
C144 C143 C142 120.2(4) . . ?
C143 C144 C145 119.7(4) . . ?
C144 C145 C146 120.2(4) . . ?
C141 C146 C145 120.5(4) . . ?
Cl2 C1S Cl1 110.5(3) . . ?
Cl3 C2S Cl4 111.5(3) . . ?
Cl6A C3SA Cl5B 109.4(8) . . ?
Cl6A C3SA Cl5A 112.4(8) . . ?
Cl5B C3SA Cl5A 18.7(3) . . ?
Cl5B Cl5A C3SA 74.8(12) . . ?
Cl5A Cl5B C3SA 86.6(12) . . ?
Cl5C C3SB Cl6B 107.7(7) . . ?
Cl5C C3SB Cl5D 16.5(4) . . ?
Cl6B C3SB Cl5D 111.7(7) . . ?
Cl5D Cl5C C3SB 96.3(15) . . ?
Cl5C Cl5D C3SB 67.1(14) . . ?
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 N1 1.999(3) . ?
Ru1 C24 2.238(3) . ?
Ru1 C23 2.239(4) . ?
Ru1 C22 2.239(4) . ?
Ru1 C25 2.250(3) . ?
Ru1 C21 2.250(4) . ?
Ru1 P1 2.3213(9) . ?
Ru1 P2 2.3225(9) . ?
Ru2 N1A 2.011(3) . ?
Ru2 C15 2.228(4) . ?
Ru2 C11 2.229(4) . ?
Ru2 C14 2.233(4) . ?
Ru2 C12 2.241(3) . ?
Ru2 C13 2.241(3) . ?
Ru2 P4 2.3250(9) . ?
Ru2 P3 2.3262(9) . ?
F1 P5 1.598(2) . ?
F2 P5 1.609(2) . ?
F3 P5 1.612(2) . ?
F4 P5 1.611(2) . ?
F5 P5 1.601(2) . ?
F6 P5 1.604(2) . ?
N1 C2 1.198(5) . ?
N1A C3 1.192(5) . ?
P1 C31 1.832(3) . ?
P1 C51 1.841(3) . ?
P1 C41 1.850(3) . ?
P2 C81 1.839(3) . ?
P2 C61 1.839(3) . ?
P2 C71 1.856(4) . ?
P3 C111 1.835(4) . ?
P3 C91 1.840(4) . ?
P3 C101 1.845(4) . ?
P4 C141 1.839(4) . ?
P4 C131 1.839(3) . ?
P4 C121 1.840(4) . ?
C2 C3 1.359(5) . ?
C11 C15 1.415(6) . ?
C11 C12 1.432(6) . ?
C12 C13 1.424(5) . ?
C13 C14 1.417(5) . ?
C14 C15 1.420(5) . ?
C21 C22 1.403(6) . ?
C21 C25 1.431(6) . ?
C22 C23 1.425(6) . ?
C23 C24 1.414(5) . ?
C24 C25 1.403(6) . ?
C31 C32 1.398(5) . ?
C31 C36 1.407(4) . ?
C32 C33 1.399(5) . ?
C33 C34 1.386(5) . ?
C34 C35 1.391(5) . ?
C35 C36 1.380(5) . ?
C41 C42 1.390(5) . ?
C41 C46 1.398(5) . ?
C42 C43 1.389(5) . ?
C43 C44 1.377(5) . ?
C44 C45 1.388(6) . ?
C45 C46 1.388(5) . ?
C51 C56 1.396(5) . ?
C51 C52 1.408(5) . ?
C52 C53 1.382(5) . ?
C53 C54 1.393(5) . ?
C54 C55 1.382(5) . ?
C55 C56 1.398(5) . ?
C61 C62 1.393(5) . ?
C61 C66 1.408(5) . ?
C62 C63 1.388(5) . ?
C63 C64 1.383(6) . ?
C64 C65 1.388(6) . ?
C65 C66 1.392(5) . ?
C71 C72 1.401(5) . ?
C71 C76 1.401(5) . ?
C72 C73 1.390(5) . ?
C73 C74 1.375(6) . ?
C74 C75 1.384(6) . ?
C75 C76 1.386(5) . ?
C81 C82 1.394(5) . ?
C81 C86 1.403(5) . ?
C82 C83 1.388(5) . ?
C83 C84 1.395(5) . ?
C84 C85 1.384(6) . ?
C85 C86 1.395(5) . ?
C91 C92 1.375(5) . ?
C91 C96 1.396(5) . ?
C92 C93 1.388(6) . ?
C93 C94 1.370(7) . ?
C94 C95 1.369(6) . ?
C95 C96 1.383(6) . ?
C101 C106 1.392(5) . ?
C101 C102 1.401(5) . ?
C102 C103 1.389(5) . ?
C103 C104 1.378(6) . ?
C104 C105 1.391(6) . ?
C105 C106 1.404(5) . ?
C111 C116 1.399(5) . ?
C111 C112 1.401(5) . ?
C112 C113 1.397(5) . ?
C113 C114 1.385(6) . ?
C114 C115 1.382(6) . ?
C115 C116 1.389(5) . ?
C121 C122 1.388(5) . ?
C121 C126 1.403(6) . ?
C122 C123 1.387(6) . ?
C123 C124 1.382(7) . ?
C124 C125 1.382(6) . ?
C125 C126 1.390(6) . ?
C131 C132 1.391(5) . ?
C131 C136 1.405(5) . ?
C132 C133 1.386(5) . ?
C133 C134 1.392(5) . ?
C134 C135 1.377(6) . ?
C135 C136 1.394(5) . ?
C141 C146 1.390(5) . ?
C141 C142 1.402(5) . ?
C142 C143 1.389(5) . ?
C143 C144 1.388(6) . ?
C144 C145 1.388(6) . ?
C145 C146 1.395(6) . ?
C1S Cl2 1.763(5) . ?
C1S Cl1 1.768(5) . ?
C2S Cl3 1.760(5) . ?
C2S Cl4 1.771(5) . ?
C3SA Cl6A 1.672(14) . ?
C3SA Cl5B 1.754(16) . ?
C3SA Cl5A 1.814(15) . ?
Cl5A Cl5B 0.581(9) . ?
C3SB Cl5C 1.709(12) . ?
C3SB Cl6B 1.727(14) . ?
C3SB Cl5D 1.844(14) . ?
Cl5C Cl5D 0.528(11) . ?
