#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/32/7013273.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_7013273
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_sum            'C81 H66 Cl4 Co2 F6 N O4 P5 Ru'
_chemical_formula_weight         1746.93
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.121(3)
_cell_angle_beta                 76.244(2)
_cell_angle_gamma                73.405(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7464(7)
_cell_length_b                   17.3929(10)
_cell_length_c                   21.8925(13)
_cell_measurement_reflns_used    884
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      21.20
_cell_measurement_theta_min      10.21
_cell_volume                     4003.4(4)
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART-1K CCD Diffractometer'
_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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            46232
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.00
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.892
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.209
_refine_diff_density_min         -1.511
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     941
_refine_ls_number_reflns         19669
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0525
_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)+(0.0670P)²+8.4945P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1486
_reflns_number_gt                15526
_reflns_number_total             19669
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b306089f.txt
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7013273
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.51820(2) 0.671222(16) 0.347651(13) 0.01354(7) Uani 1 1 d . . .
Co1 Co 0.80027(4) 0.91761(3) 0.19554(2) 0.01745(11) Uani 1 1 d . . .
Co2 Co 0.66406(4) 0.96898(3) 0.11256(2) 0.01771(11) Uani 1 1 d . . .
P1 P 0.59104(8) 0.57584(5) 0.28479(4) 0.01695(18) Uani 1 1 d . . .
P2 P 0.31491(8) 0.71355(6) 0.33697(4) 0.01662(17) Uani 1 1 d . . .
P3 P 0.68427(8) 0.98850(6) 0.26786(4) 0.01730(18) Uani 1 1 d . . .
P4 P 0.53788(8) 1.06436(6) 0.15876(5) 0.01776(18) Uani 1 1 d . . .
N1 N 0.5676(3) 0.76348(18) 0.26896(14) 0.0169(6) Uani 1 1 d . . .
C2 C 0.6163(3) 0.8112(2) 0.22881(17) 0.0162(6) Uani 1 1 d . . .
C3 C 0.6824(3) 0.8665(2) 0.18404(17) 0.0166(6) Uani 1 1 d . . .
C4 C 0.7793(3) 0.8635(2) 0.13399(17) 0.0183(7) Uani 1 1 d . . .
C5 C 0.5300(3) 1.0255(2) 0.24805(18) 0.0199(7) Uani 1 1 d . . .
H5A H 0.4886 0.9800 0.2650 0.024 Uiso 1 1 calc R . .
H5B H 0.4852 1.0697 0.2682 0.024 Uiso 1 1 calc R . .
C6 C 0.8880(3) 0.8278(3) 0.2453(2) 0.0272(8) Uani 1 1 d . . .
O6 O 0.9392(3) 0.7658(2) 0.27496(18) 0.0441(8) Uani 1 1 d . . .
C7 C 0.9110(4) 0.9738(3) 0.1457(2) 0.0267(8) Uani 1 1 d . . .
O7 O 0.9808(3) 1.0067(2) 0.10909(17) 0.0443(8) Uani 1 1 d . . .
C8 C 0.7459(4) 1.0285(2) 0.04159(19) 0.0261(8) Uani 1 1 d . . .
O8 O 0.8018(3) 1.0636(2) -0.00353(16) 0.0425(8) Uani 1 1 d . . .
C9 C 0.5574(4) 0.9457(2) 0.07831(19) 0.0246(8) Uani 1 1 d . . .
O9 O 0.4889(3) 0.9262(2) 0.06078(16) 0.0396(8) Uani 1 1 d . . .
C11 C 0.8612(3) 0.8052(2) 0.09915(17) 0.0191(7) Uani 1 1 d . . .
C12 C 0.8533(4) 0.7223(3) 0.1167(2) 0.0345(10) Uani 1 1 d . . .
H12 H 0.7941 0.7038 0.1505 0.041 Uiso 1 1 calc R . .
C13 C 0.9340(5) 0.6667(3) 0.0837(3) 0.0464(13) Uani 1 1 d . . .
H13 H 0.9284 0.6113 0.0960 0.056 Uiso 1 1 calc R . .
C14 C 1.0220(4) 0.6935(3) 0.0331(2) 0.0372(10) Uani 1 1 d . . .
H14 H 1.0758 0.6565 0.0113 0.045 Uiso 1 1 calc R . .
C15 C 1.0293(3) 0.7758(3) 0.0152(2) 0.0301(9) Uani 1 1 d . . .
H15 H 1.0879 0.7942 -0.0190 0.036 Uiso 1 1 calc R . .
C16 C 0.9502(3) 0.8315(3) 0.04775(19) 0.0242(8) Uani 1 1 d . . .
H16 H 0.9566 0.8868 0.0352 0.029 Uiso 1 1 calc R . .
C21 C 0.4913(3) 0.5995(2) 0.45070(17) 0.0203(7) Uani 1 1 d . . .
H21 H 0.4391 0.5599 0.4706 0.024 Uiso 1 1 calc R . .
C22 C 0.6167(3) 0.5800(2) 0.42584(17) 0.0188(7) Uani 1 1 d . . .
H22 H 0.6649 0.5243 0.4243 0.023 Uiso 1 1 calc R . .
C23 C 0.6613(3) 0.6536(2) 0.40590(18) 0.0207(7) Uani 1 1 d . . .
H23 H 0.7450 0.6576 0.3884 0.025 Uiso 1 1 calc R . .
C24 C 0.5632(4) 0.7196(2) 0.41938(18) 0.0227(8) Uani 1 1 d . . .
H24 H 0.5680 0.7772 0.4125 0.027 Uiso 1 1 calc R . .
C25 C 0.4591(3) 0.6872(2) 0.44735(18) 0.0227(7) Uani 1 1 d . . .
H25 H 0.3801 0.7180 0.4638 0.027 Uiso 1 1 calc R . .
C31 C 0.6036(4) 0.6065(2) 0.19539(18) 0.0231(7) Uani 1 1 d . . .
C32 C 0.6801(4) 0.5521(3) 0.1595(2) 0.0350(10) Uani 1 1 d . . .
H32 H 0.7252 0.5013 0.1810 0.042 Uiso 1 1 calc R . .
C33 C 0.6884(6) 0.5744(3) 0.0917(2) 0.0481(13) Uani 1 1 d . . .
H33 H 0.7396 0.5387 0.0680 0.058 Uiso 1 1 calc R . .
C34 C 0.6204(6) 0.6499(3) 0.0594(2) 0.0491(14) Uani 1 1 d . . .
H34 H 0.6254 0.6641 0.0142 0.059 Uiso 1 1 calc R . .
C35 C 0.5459(5) 0.7036(3) 0.0940(2) 0.0383(10) Uani 1 1 d . . .
H35 H 0.5014 0.7544 0.0721 0.046 Uiso 1 1 calc R . .
C36 C 0.5370(4) 0.6821(3) 0.1617(2) 0.0275(8) Uani 1 1 d . . .
H36 H 0.4859 0.7187 0.1848 0.033 Uiso 1 1 calc R . .
C41 C 0.7489(3) 0.5255(2) 0.29310(18) 0.0208(7) Uani 1 1 d . . .
C42 C 0.7967(4) 0.4395(2) 0.3078(2) 0.0283(8) Uani 1 1 d . . .
H42 H 0.7467 0.4036 0.3147 0.034 Uiso 1 1 calc R . .
C43 C 0.9178(4) 0.4069(3) 0.3124(2) 0.0348(10) Uani 1 1 d . . .
H43 H 0.9479 0.3495 0.3227 0.042 Uiso 1 1 calc R . .
C44 C 0.9945(4) 0.4592(3) 0.3019(2) 0.0376(10) Uani 1 1 d . . .
H44 H 1.0755 0.4370 0.3051 0.045 Uiso 1 1 calc R . .
C45 C 0.9490(4) 0.5451(3) 0.2866(2) 0.0355(10) Uani 1 1 d . . .
H45 H 1.0000 0.5805 0.2792 0.043 Uiso 1 1 calc R . .
C46 C 0.8270(3) 0.5781(3) 0.2824(2) 0.0277(8) Uani 1 1 d . . .
H46 H 0.7972 0.6356 0.2723 0.033 Uiso 1 1 calc R . .
C51 C 0.5158(3) 0.4890(2) 0.30974(18) 0.0208(7) Uani 1 1 d . . .
C52 C 0.5169(3) 0.4345(2) 0.37302(19) 0.0227(7) Uani 1 1 d . . .
H52 H 0.5620 0.4395 0.4006 0.027 Uiso 1 1 calc R . .
C53 C 0.4510(4) 0.3728(2) 0.3949(2) 0.0278(8) Uani 1 1 d . . .
H53 H 0.4537 0.3362 0.4366 0.033 Uiso 1 1 calc R . .
C54 C 0.3817(4) 0.3660(2) 0.3548(2) 0.0293(9) Uani 1 1 d . . .
H54 H 0.3365 0.3255 0.3698 0.035 Uiso 1 1 calc R . .
C55 C 0.3797(4) 0.4190(3) 0.2926(2) 0.0316(9) Uani 1 1 d . . .
H55 H 0.3327 0.4143 0.2659 0.038 Uiso 1 1 calc R . .
C56 C 0.4475(3) 0.4800(2) 0.2693(2) 0.0251(8) Uani 1 1 d . . .
H56 H 0.4470 0.5146 0.2268 0.030 Uiso 1 1 calc R . .
C61 C 0.2633(3) 0.7271(3) 0.26064(19) 0.0246(8) Uani 1 1 d . . .
C62 C 0.2265(4) 0.6660(3) 0.2469(2) 0.0365(10) Uani 1 1 d . . .
H62 H 0.2227 0.6154 0.2782 0.044 Uiso 1 1 calc R . .
C63 C 0.1955(5) 0.6813(5) 0.1853(3) 0.0591(17) Uani 1 1 d . . .
H63 H 0.1704 0.6408 0.1760 0.071 Uiso 1 1 calc R . .
C64 C 0.2019(5) 0.7568(5) 0.1381(3) 0.0628(18) Uani 1 1 d . . .
H64 H 0.1816 0.7661 0.0973 0.075 Uiso 1 1 calc R . .
C65 C 0.2380(5) 0.8176(4) 0.1513(2) 0.0527(14) Uani 1 1 d . . .
H65 H 0.2418 0.8681 0.1197 0.063 Uiso 1 1 calc R . .
C66 C 0.2688(4) 0.8031(3) 0.2124(2) 0.0370(10) Uani 1 1 d . . .
H66 H 0.2934 0.8440 0.2213 0.044 Uiso 1 1 calc R . .
C71 C 0.2256(3) 0.6477(2) 0.40299(18) 0.0196(7) Uani 1 1 d . . .
C72 C 0.1533(4) 0.6771(3) 0.45546(19) 0.0264(8) Uani 1 1 d . . .
H72 H 0.1438 0.7324 0.4547 0.032 Uiso 1 1 calc R . .
C73 C 0.0957(4) 0.6243(3) 0.5087(2) 0.0333(9) Uani 1 1 d . . .
H73 H 0.0476 0.6447 0.5430 0.040 Uiso 1 1 calc R . .
C74 C 0.1097(4) 0.5418(3) 0.5110(2) 0.0314(9) Uani 1 1 d . . .
H74 H 0.0718 0.5066 0.5467 0.038 Uiso 1 1 calc R . .
C75 C 0.1813(4) 0.5119(3) 0.4591(2) 0.0307(9) Uani 1 1 d . . .
H75 H 0.1899 0.4568 0.4598 0.037 Uiso 1 1 calc R . .
C76 C 0.2397(3) 0.5641(2) 0.4064(2) 0.0248(8) Uani 1 1 d . . .
H76 H 0.2893 0.5430 0.3728 0.030 Uiso 1 1 calc R . .
C81 C 0.2427(3) 0.8182(2) 0.34740(18) 0.0200(7) Uani 1 1 d . . .
C82 C 0.3061(3) 0.8684(2) 0.35742(18) 0.0211(7) Uani 1 1 d . . .
H82 H 0.3881 0.8490 0.3590 0.025 Uiso 1 1 calc R . .
C83 C 0.2478(3) 0.9474(2) 0.3651(2) 0.0269(8) Uani 1 1 d . . .
H83 H 0.2910 0.9803 0.3720 0.032 Uiso 1 1 calc R . .
C84 C 0.1263(4) 0.9772(3) 0.3626(2) 0.0302(9) Uani 1 1 d . . .
H84 H 0.0878 1.0300 0.3676 0.036 Uiso 1 1 calc R . .
C85 C 0.0614(4) 0.9278(3) 0.3525(2) 0.0313(9) Uani 1 1 d . . .
H85 H -0.0205 0.9476 0.3509 0.038 Uiso 1 1 calc R . .
C86 C 0.1192(3) 0.8489(2) 0.3447(2) 0.0272(8) Uani 1 1 d . . .
H86 H 0.0757 0.8163 0.3378 0.033 Uiso 1 1 calc R . .
C91 C 0.7266(3) 1.0810(2) 0.27034(18) 0.0207(7) Uani 1 1 d . . .
C92 C 0.8481(3) 1.0833(2) 0.25451(19) 0.0244(8) Uani 1 1 d . . .
H92 H 0.9044 1.0398 0.2409 0.029 Uiso 1 1 calc R . .
C93 C 0.8863(4) 1.1497(3) 0.2589(2) 0.0311(9) Uani 1 1 d . . .
H93 H 0.9675 1.1505 0.2484 0.037 Uiso 1 1 calc R . .
C94 C 0.8025(4) 1.2148(3) 0.2788(2) 0.0335(9) Uani 1 1 d . . .
H94 H 0.8276 1.2596 0.2814 0.040 Uiso 1 1 calc R . .
C95 C 0.6812(4) 1.2134(3) 0.2949(2) 0.0347(10) Uani 1 1 d . . .
H95 H 0.6252 1.2576 0.3078 0.042 Uiso 1 1 calc R . .
C96 C 0.6435(3) 1.1463(3) 0.2919(2) 0.0283(8) Uani 1 1 d . . .
H96 H 0.5626 1.1447 0.3043 0.034 Uiso 1 1 calc R . .
C101 C 0.6585(3) 0.9351(2) 0.35573(18) 0.0207(7) Uani 1 1 d . . .
C102 C 0.7545(4) 0.8781(3) 0.3852(2) 0.0266(8) Uani 1 1 d . . .
H102 H 0.8283 0.8641 0.3594 0.032 Uiso 1 1 calc R . .
C103 C 0.7407(4) 0.8424(3) 0.4524(2) 0.0331(9) Uani 1 1 d . . .
H103 H 0.8058 0.8055 0.4713 0.040 Uiso 1 1 calc R . .
C104 C 0.6318(4) 0.8611(3) 0.4915(2) 0.0336(10) Uani 1 1 d . . .
H104 H 0.6229 0.8365 0.5364 0.040 Uiso 1 1 calc R . .
C105 C 0.5354(4) 0.9170(3) 0.4630(2) 0.0317(9) Uani 1 1 d . . .
H105 H 0.4613 0.9293 0.4891 0.038 Uiso 1 1 calc R . .
C106 C 0.5487(3) 0.9546(3) 0.39613(19) 0.0254(8) Uani 1 1 d . . .
H106 H 0.4841 0.9932 0.3779 0.030 Uiso 1 1 calc R . .
C111 C 0.5637(3) 1.1685(2) 0.14266(19) 0.0224(7) Uani 1 1 d . . .
C112 C 0.6783(4) 1.1844(3) 0.1186(2) 0.0319(9) Uani 1 1 d . . .
H112 H 0.7412 1.1434 0.1057 0.038 Uiso 1 1 calc R . .
C113 C 0.6992(5) 1.2609(3) 0.1138(3) 0.0445(12) Uani 1 1 d . . .
H113 H 0.7761 1.2706 0.0983 0.053 Uiso 1 1 calc R . .
C114 C 0.6052(5) 1.3230(3) 0.1322(3) 0.0479(13) Uani 1 1 d . . .
H114 H 0.6191 1.3745 0.1285 0.057 Uiso 1 1 calc R . .
C115 C 0.4901(4) 1.3081(3) 0.1562(2) 0.0391(11) Uani 1 1 d . . .
H115 H 0.4271 1.3497 0.1683 0.047 Uiso 1 1 calc R . .
C116 C 0.4701(4) 1.2312(3) 0.1618(2) 0.0289(8) Uani 1 1 d . . .
H116 H 0.3937 1.2210 0.1786 0.035 Uiso 1 1 calc R . .
C121 C 0.3841(3) 1.0864(2) 0.14376(18) 0.0202(7) Uani 1 1 d . . .
C122 C 0.3550(4) 1.1424(3) 0.0845(2) 0.0303(9) Uani 1 1 d . . .
H122 H 0.4119 1.1704 0.0558 0.036 Uiso 1 1 calc R . .
C123 C 0.2421(4) 1.1569(3) 0.0678(2) 0.0377(11) Uani 1 1 d . . .
H123 H 0.2230 1.1947 0.0285 0.045 Uiso 1 1 calc R . .
C124 C 0.1583(4) 1.1144(3) 0.1105(2) 0.0357(10) Uani 1 1 d . . .
H124 H 0.0821 1.1245 0.1001 0.043 Uiso 1 1 calc R . .
C125 C 0.1872(4) 1.0571(3) 0.1684(2) 0.0325(9) Uani 1 1 d . . .
H125 H 0.1314 1.0274 0.1961 0.039 Uiso 1 1 calc R . .
C126 C 0.2996(3) 1.0435(3) 0.18563(19) 0.0250(8) Uani 1 1 d . . .
H126 H 0.3180 1.0058 0.2251 0.030 Uiso 1 1 calc R . .
P5 P 0.20558(8) 0.20260(6) 0.33621(5) 0.0226(2) Uani 1 1 d . . .
F1 F 0.2154(3) 0.28328(16) 0.27505(14) 0.0411(6) Uani 1 1 d . . .
F2 F 0.2545(2) 0.14371(16) 0.28783(13) 0.0348(6) Uani 1 1 d . . .
F3 F 0.1953(3) 0.12282(16) 0.39721(13) 0.0395(6) Uani 1 1 d . . .
F4 F 0.1570(2) 0.26170(16) 0.38454(14) 0.0384(6) Uani 1 1 d . . .
F5 F 0.3415(2) 0.19342(17) 0.34441(14) 0.0383(6) Uani 1 1 d . . .
F6 F 0.0699(2) 0.21096(16) 0.32770(15) 0.0397(6) Uani 1 1 d . . .
C131 C 0.8775(5) 0.1231(4) 0.4509(4) 0.0633(17) Uani 1 1 d . . .
H13A H 0.9141 0.1124 0.4890 0.076 Uiso 1 1 calc R . .
H13B H 0.9400 0.1292 0.4128 0.076 Uiso 1 1 calc R . .
Cl1 Cl 0.76843(16) 0.21660(10) 0.44327(8) 0.0646(4) Uani 1 1 d . . .
Cl2 Cl 0.82073(16) 0.03683(10) 0.45846(9) 0.0706(5) Uani 1 1 d . . .
C132 C 0.0797(12) 1.3398(8) 0.1499(7) 0.0887(7) Uiso 0.67 1 d P . .
Cl3 Cl -0.0645(3) 1.3660(2) 0.13258(17) 0.0887(7) Uiso 0.67 1 d P A .
Cl41 Cl 0.1630(9) 1.3695(7) 0.0787(5) 0.0887(7) Uiso 0.220(3) 1 d P A 1
Cl42 Cl 0.1698(4) 1.4124(3) 0.1082(3) 0.0887(7) Uiso 0.450(3) 1 d P A 2
C133 C 0.2749(13) 1.5141(14) 0.0593(6) 0.0807(15) Uiso 0.33 1 d PD . .
Cl51 Cl 0.2339(10) 1.5030(7) 0.1426(5) 0.0807(15) Uiso 0.180(2) 1 d PD B 1
Cl61 Cl 0.4125(9) 1.5227(7) 0.0284(6) 0.0807(15) Uiso 0.180(2) 1 d PD . 1
Cl52 Cl 0.1799(11) 1.4653(9) 0.1194(6) 0.0807(15) Uiso 0.150(2) 1 d PD B 3
Cl62 Cl 0.3894(11) 1.5500(9) 0.0687(7) 0.0807(15) Uiso 0.150(2) 1 d PD B 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
N1 Ru1 C21 157.14(13) . . ?
N1 Ru1 C25 122.63(13) . . ?
C21 Ru1 C25 38.26(14) . . ?
N1 Ru1 C22 131.99(12) . . ?
C21 Ru1 C22 37.72(13) . . ?
C25 Ru1 C22 62.68(14) . . ?
N1 Ru1 C24 94.05(13) . . ?
C21 Ru1 C24 63.12(14) . . ?
C25 Ru1 C24 37.22(14) . . ?
C22 Ru1 C24 62.12(13) . . ?
N1 Ru1 C23 98.50(12) . . ?
C21 Ru1 C23 63.08(13) . . ?
C25 Ru1 C23 62.52(14) . . ?
C22 Ru1 C23 37.15(13) . . ?
C24 Ru1 C23 37.25(14) . . ?
N1 Ru1 P2 94.33(8) . . ?
C21 Ru1 P2 96.03(10) . . ?
C25 Ru1 P2 86.49(10) . . ?
C22 Ru1 P2 132.73(10) . . ?
C24 Ru1 P2 113.63(10) . . ?
C23 Ru1 P2 148.66(10) . . ?
N1 Ru1 P1 90.09(9) . . ?
C21 Ru1 P1 107.63(10) . . ?
C25 Ru1 P1 145.88(10) . . ?
C22 Ru1 P1 89.03(10) . . ?
C24 Ru1 P1 144.04(10) . . ?
C23 Ru1 P1 106.82(10) . . ?
P2 Ru1 P1 101.61(3) . . ?
C7 Co1 C6 102.64(19) . . ?
C7 Co1 C3 138.27(16) . . ?
C6 Co1 C3 99.34(16) . . ?
C7 Co1 C4 100.39(16) . . ?
C6 Co1 C4 97.62(16) . . ?
C3 Co1 C4 41.34(14) . . ?
C7 Co1 P3 108.80(13) . . ?
C6 Co1 P3 103.70(13) . . ?
C3 Co1 P3 99.71(11) . . ?
C4 Co1 P3 138.60(11) . . ?
C7 Co1 Co2 94.88(13) . . ?
C6 Co1 Co2 145.75(13) . . ?
C3 Co1 Co2 50.50(10) . . ?
C4 Co1 Co2 49.87(10) . . ?
P3 Co1 Co2 98.01(3) . . ?
C8 Co2 C9 102.44(18) . . ?
C8 Co2 C4 102.37(16) . . ?
C9 Co2 C4 103.34(16) . . ?
C8 Co2 C3 142.94(16) . . ?
C9 Co2 C3 96.30(15) . . ?
C4 Co2 C3 41.64(14) . . ?
C8 Co2 P4 104.18(13) . . ?
C9 Co2 P4 98.17(13) . . ?
C4 Co2 P4 141.06(11) . . ?
C3 Co2 P4 104.42(11) . . ?
C8 Co2 Co1 104.28(13) . . ?
C9 Co2 Co1 146.38(12) . . ?
C4 Co2 Co1 51.05(11) . . ?
C3 Co2 Co1 50.29(10) . . ?
P4 Co2 Co1 94.70(3) . . ?
C51 P1 C31 102.38(17) . . ?
C51 P1 C41 104.43(17) . . ?
C31 P1 C41 99.82(17) . . ?
C51 P1 Ru1 115.19(12) . . ?
C31 P1 Ru1 123.34(13) . . ?
C41 P1 Ru1 109.25(12) . . ?
C61 P2 C81 98.07(18) . . ?
C61 P2 C71 106.90(17) . . ?
C81 P2 C71 102.20(17) . . ?
C61 P2 Ru1 122.36(13) . . ?
C81 P2 Ru1 113.72(12) . . ?
C71 P2 Ru1 111.17(12) . . ?
C91 P3 C101 100.31(17) . . ?
C91 P3 C5 105.77(17) . . ?
C101 P3 C5 102.32(16) . . ?
C91 P3 Co1 118.01(12) . . ?
C101 P3 Co1 120.50(13) . . ?
C5 P3 Co1 108.06(12) . . ?
C121 P4 C111 102.96(17) . . ?
C121 P4 C5 105.79(16) . . ?
C111 P4 C5 101.63(17) . . ?
C121 P4 Co2 113.16(12) . . ?
C111 P4 Co2 122.36(12) . . ?
C5 P4 Co2 109.30(13) . . ?
C2 N1 Ru1 166.8(3) . . ?
N1 C2 C3 175.0(4) . . ?
C4 C3 C2 137.4(3) . . ?
C4 C3 Co1 70.2(2) . . ?
C2 C3 Co1 131.0(3) . . ?
C4 C3 Co2 68.5(2) . . ?
C2 C3 Co2 141.4(3) . . ?
Co1 C3 Co2 79.21(13) . . ?
C3 C4 C11 140.4(3) . . ?
C3 C4 Co2 69.8(2) . . ?
C11 C4 Co2 137.1(3) . . ?
C3 C4 Co1 68.5(2) . . ?
C11 C4 Co1 133.3(3) . . ?
Co2 C4 Co1 79.08(14) . . ?
P4 C5 P3 109.10(18) . . ?
O6 C6 Co1 173.1(4) . . ?
O7 C7 Co1 173.3(4) . . ?
O8 C8 Co2 177.2(4) . . ?
O9 C9 Co2 174.9(4) . . ?
C12 C11 C16 118.6(4) . . ?
C12 C11 C4 121.0(3) . . ?
C16 C11 C4 120.4(3) . . ?
C11 C12 C13 120.4(4) . . ?
C14 C13 C12 120.4(4) . . ?
C15 C14 C13 119.3(4) . . ?
C14 C15 C16 120.9(4) . . ?
C15 C16 C11 120.4(4) . . ?
C22 C21 C25 106.8(3) . . ?
C22 C21 Ru1 72.1(2) . . ?
C25 C21 Ru1 71.5(2) . . ?
C23 C22 C21 109.1(3) . . ?
C23 C22 Ru1 72.3(2) . . ?
C21 C22 Ru1 70.2(2) . . ?
C22 C23 C24 107.3(3) . . ?
C22 C23 Ru1 70.58(19) . . ?
C24 C23 Ru1 70.9(2) . . ?
C25 C24 C23 108.7(3) . . ?
C25 C24 Ru1 70.7(2) . . ?
C23 C24 Ru1 71.9(2) . . ?
C24 C25 C21 108.0(3) . . ?
C24 C25 Ru1 72.0(2) . . ?
C21 C25 Ru1 70.2(2) . . ?
C36 C31 C32 118.7(4) . . ?
C36 C31 P1 121.6(3) . . ?
C32 C31 P1 119.7(3) . . ?
C33 C32 C31 120.0(4) . . ?
C34 C33 C32 120.3(5) . . ?
C35 C34 C33 120.2(4) . . ?
C34 C35 C36 120.1(4) . . ?
C35 C36 C31 120.8(4) . . ?
C42 C41 C46 118.2(4) . . ?
C42 C41 P1 124.8(3) . . ?
C46 C41 P1 117.0(3) . . ?
C43 C42 C41 120.9(4) . . ?
C44 C43 C42 120.7(4) . . ?
C43 C44 C45 119.4(4) . . ?
C44 C45 C46 120.1(4) . . ?
C45 C46 C41 120.7(4) . . ?
C56 C51 C52 118.6(3) . . ?
C56 C51 P1 121.4(3) . . ?
C52 C51 P1 119.7(3) . . ?
C53 C52 C51 120.5(4) . . ?
C54 C53 C52 120.1(4) . . ?
C55 C54 C53 120.0(4) . . ?
C54 C55 C56 120.7(4) . . ?
C51 C56 C55 120.0(4) . . ?
C62 C61 C66 119.3(4) . . ?
C62 C61 P2 124.2(3) . . ?
C66 C61 P2 116.3(3) . . ?
C61 C62 C63 119.4(5) . . ?
C64 C63 C62 120.5(5) . . ?
C65 C64 C63 120.4(5) . . ?
C64 C65 C66 119.5(5) . . ?
C65 C66 C61 120.8(5) . . ?
C76 C71 C72 118.1(3) . . ?
C76 C71 P2 120.7(3) . . ?
C72 C71 P2 120.7(3) . . ?
C73 C72 C71 120.6(4) . . ?
C74 C73 C72 120.5(4) . . ?
C73 C74 C75 119.3(4) . . ?
C76 C75 C74 120.3(4) . . ?
C75 C76 C71 121.2(4) . . ?
C82 C81 C86 118.7(3) . . ?
C82 C81 P2 122.4(3) . . ?
C86 C81 P2 118.8(3) . . ?
C81 C82 C83 120.6(3) . . ?
C84 C83 C82 120.4(4) . . ?
C83 C84 C85 119.7(4) . . ?
C86 C85 C84 120.1(4) . . ?
C85 C86 C81 120.5(4) . . ?
C92 C91 C96 118.7(3) . . ?
C92 C91 P3 118.3(3) . . ?
C96 C91 P3 122.8(3) . . ?
C93 C92 C91 120.9(4) . . ?
C94 C93 C92 119.6(4) . . ?
C93 C94 C95 120.3(4) . . ?
C96 C95 C94 120.1(4) . . ?
C95 C96 C91 120.4(4) . . ?
C102 C101 C106 118.0(4) . . ?
C102 C101 P3 119.4(3) . . ?
C106 C101 P3 122.4(3) . . ?
C103 C102 C101 120.7(4) . . ?
C104 C103 C102 120.8(4) . . ?
C103 C104 C105 119.2(4) . . ?
C106 C105 C104 120.6(4) . . ?
C105 C106 C101 120.6(4) . . ?
C112 C111 C116 118.8(4) . . ?
C112 C111 P4 121.3(3) . . ?
C116 C111 P4 119.5(3) . . ?
C113 C112 C111 120.6(4) . . ?
C112 C113 C114 120.1(4) . . ?
C113 C114 C115 120.0(4) . . ?
C116 C115 C114 119.7(4) . . ?
C115 C116 C111 120.8(4) . . ?
C126 C121 C122 119.2(3) . . ?
C126 C121 P4 122.5(3) . . ?
C122 C121 P4 118.0(3) . . ?
C123 C122 C121 120.8(4) . . ?
C124 C123 C122 119.3(4) . . ?
C125 C124 C123 120.4(4) . . ?
C124 C125 C126 120.4(4) . . ?
C121 C126 C125 119.9(4) . . ?
F3 P5 F2 90.21(14) . . ?
F3 P5 F1 179.66(18) . . ?
F2 P5 F1 90.12(15) . . ?
F3 P5 F5 90.14(15) . . ?
F2 P5 F5 89.65(14) . . ?
F1 P5 F5 89.94(15) . . ?
F3 P5 F4 89.91(15) . . ?
F2 P5 F4 179.78(16) . . ?
F1 P5 F4 89.76(15) . . ?
F5 P5 F4 90.17(14) . . ?
F3 P5 F6 89.69(15) . . ?
F2 P5 F6 89.79(14) . . ?
F1 P5 F6 90.23(15) . . ?
F5 P5 F6 179.41(15) . . ?
F4 P5 F6 90.39(14) . . ?
Cl1 C131 Cl2 113.7(4) . . ?
Cl41 C132 Cl3 104.4(8) . . ?
Cl41 C132 Cl42 39.7(5) . . ?
Cl3 C132 Cl42 116.6(8) . . ?
Cl61 C133 Cl52 148.4(14) . . ?
Cl61 C133 Cl62 37.5(6) . . ?
Cl52 C133 Cl62 126.5(10) . . ?
Cl61 C133 Cl51 116.1(9) . . ?
Cl52 C133 Cl51 44.9(6) . . ?
Cl62 C133 Cl51 83.0(8) . . ?
C133 Cl61 Cl61 148.7(12) . 2_685 ?
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 2.036(3) . ?
Ru1 C21 2.193(3) . ?
Ru1 C25 2.210(4) . ?
Ru1 C22 2.218(3) . ?
Ru1 C24 2.227(3) . ?
Ru1 C23 2.240(3) . ?
Ru1 P2 2.3343(9) . ?
Ru1 P1 2.3420(9) . ?
Co1 C7 1.788(4) . ?
Co1 C6 1.790(4) . ?
Co1 C3 1.946(3) . ?
Co1 C4 1.968(4) . ?
Co1 P3 2.2719(10) . ?
Co1 Co2 2.4846(7) . ?
Co2 C8 1.796(4) . ?
Co2 C9 1.797(4) . ?
Co2 C4 1.935(4) . ?
Co2 C3 1.952(3) . ?
Co2 P4 2.2228(11) . ?
P1 C51 1.834(4) . ?
P1 C31 1.835(4) . ?
P1 C41 1.836(4) . ?
P2 C61 1.834(4) . ?
P2 C81 1.838(4) . ?
P2 C71 1.843(4) . ?
P3 C91 1.833(4) . ?
P3 C101 1.839(4) . ?
P3 C5 1.848(4) . ?
P4 C121 1.823(4) . ?
P4 C111 1.830(4) . ?
P4 C5 1.839(4) . ?
N1 C2 1.162(4) . ?
C2 C3 1.393(5) . ?
C3 C4 1.382(5) . ?
C4 C11 1.460(5) . ?
C6 O6 1.144(5) . ?
C7 O7 1.141(5) . ?
C8 O8 1.145(5) . ?
C9 O9 1.139(5) . ?
C11 C12 1.391(5) . ?
C11 C16 1.397(5) . ?
C12 C13 1.399(6) . ?
C13 C14 1.383(7) . ?
C14 C15 1.378(6) . ?
C15 C16 1.388(6) . ?
C21 C22 1.426(5) . ?
C21 C25 1.443(5) . ?
C22 C23 1.421(5) . ?
C23 C24 1.427(5) . ?
C24 C25 1.416(5) . ?
C31 C36 1.395(6) . ?
C31 C32 1.407(6) . ?
C32 C33 1.395(6) . ?
C33 C34 1.389(7) . ?
C34 C35 1.374(7) . ?
C35 C36 1.394(6) . ?
C41 C42 1.397(5) . ?
C41 C46 1.404(5) . ?
C42 C43 1.388(6) . ?
C43 C44 1.386(6) . ?
C44 C45 1.391(7) . ?
C45 C46 1.397(6) . ?
C51 C56 1.397(5) . ?
C51 C52 1.403(5) . ?
C52 C53 1.395(5) . ?
C53 C54 1.382(6) . ?
C54 C55 1.377(6) . ?
C55 C56 1.400(6) . ?
C61 C62 1.392(6) . ?
C61 C66 1.407(6) . ?
C62 C63 1.402(7) . ?
C63 C64 1.393(9) . ?
C64 C65 1.378(9) . ?
C65 C66 1.393(7) . ?
C71 C76 1.393(5) . ?
C71 C72 1.404(5) . ?
C72 C73 1.396(6) . ?
C73 C74 1.383(6) . ?
C74 C75 1.395(6) . ?
C75 C76 1.388(6) . ?
C81 C82 1.392(5) . ?
C81 C86 1.404(5) . ?
C82 C83 1.395(5) . ?
C83 C84 1.380(6) . ?
C84 C85 1.395(6) . ?
C85 C86 1.391(6) . ?
C91 C92 1.396(5) . ?
C91 C96 1.401(5) . ?
C92 C93 1.390(5) . ?
C93 C94 1.385(6) . ?
C94 C95 1.389(6) . ?
C95 C96 1.386(6) . ?
C101 C102 1.401(5) . ?
C101 C106 1.401(5) . ?
C102 C103 1.390(6) . ?
C103 C104 1.377(7) . ?
C104 C105 1.389(6) . ?
C105 C106 1.389(6) . ?
C111 C112 1.395(5) . ?
C111 C116 1.402(5) . ?
C112 C113 1.386(6) . ?
C113 C114 1.392(7) . ?
C114 C115 1.394(7) . ?
C115 C116 1.386(6) . ?
C121 C126 1.389(5) . ?
C121 C122 1.397(5) . ?
C122 C123 1.391(6) . ?
C123 C124 1.385(6) . ?
C124 C125 1.383(6) . ?
C125 C126 1.393(5) . ?
P5 F3 1.595(3) . ?
P5 F2 1.605(3) . ?
P5 F1 1.606(3) . ?
P5 F5 1.606(2) . ?
P5 F4 1.607(3) . ?
P5 F6 1.608(3) . ?
C131 Cl1 1.746(6) . ?
C131 Cl2 1.755(6) . ?
C132 Cl41 1.642(16) . ?
C132 Cl3 1.724(13) . ?
C132 Cl42 1.763(14) . ?
C133 Cl61 1.625(9) . ?
C133 Cl52 1.679(9) . ?
C133 Cl62 1.713(9) . ?
C133 Cl51 1.733(9) . ?
Cl61 Cl61 2.21(2) 2_685 ?
