#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/97/1519751.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_1519751
loop_
_publ_author_name
'Butler, Ian R.'
'Horton, Peter N.'
'Hursthouse, Michael B.'
'Coles, Simon J.'
_publ_section_title
;
 C96 H216 Cl7 P8 Ru3
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              1104
_journal_year                    2005
_chemical_formula_sum            'C96 H216 Cl7 P8 Ru3'
_chemical_formula_weight         2169.81
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 119.17(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.086(7)
_cell_length_b                   14.184(3)
_cell_length_c                   26.639(5)
_cell_measurement_reflns_used    11342
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     11576(5)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0763
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            50708
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.9660
_exptl_absorpt_correction_T_min  0.7045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            'Pale Orange'
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             4652
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.462
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         13201
_refine_ls_number_restraints     300
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0692P)²+18.6779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1385
_reflns_number_gt                9239
_reflns_number_total             13201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-1104.cif
_cod_data_source_block           2005src0352
_cod_depositor_comments
;
Citation :
Butler, Ian R. and Horton, Peter N. and Hursthouse, Michael B. and 
Coles, Simon J. (2005) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/1104)

More at:
http://ecrystals.chem.soton.ac.uk/1104/
;
_cod_original_cell_volume        11575(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1519751
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C1 C 0.09906(12) 0.3649(3) 0.41328(15) 0.0220(8) Uani 1 1 d U . .
H1A H 0.1184 0.4162 0.4376 0.026 Uiso 1 1 calc R . .
H1B H 0.0687 0.3849 0.4005 0.026 Uiso 1 1 calc R . .
C2 C 0.10819(12) 0.2786(3) 0.45117(15) 0.0251(8) Uani 1 1 d U . .
H2A H 0.1370 0.2522 0.4606 0.030 Uiso 1 1 calc R . .
H2B H 0.0858 0.2298 0.4299 0.030 Uiso 1 1 calc R . .
C3 C 0.10773(16) 0.3025(3) 0.50654(18) 0.0402(11) Uani 1 1 d U . .
H3A H 0.1259 0.3594 0.5236 0.048 Uiso 1 1 calc R . .
H3B H 0.0775 0.3184 0.4970 0.048 Uiso 1 1 calc R . .
C4 C 0.1240(2) 0.2259(4) 0.5507(2) 0.0607(15) Uani 1 1 d U . .
H4A H 0.1073 0.1681 0.5338 0.091 Uiso 1 1 calc R . .
H4B H 0.1205 0.2451 0.5835 0.091 Uiso 1 1 calc R . .
H4C H 0.1549 0.2141 0.5637 0.091 Uiso 1 1 calc R . .
C5 C 0.16312(10) 0.3215(2) 0.37792(14) 0.0195(7) Uani 1 1 d U . .
H5A H 0.1645 0.2521 0.3825 0.023 Uiso 1 1 calc R . .
H5B H 0.1717 0.3362 0.3485 0.023 Uiso 1 1 calc R . .
C6 C 0.19794(11) 0.3634(3) 0.43477(16) 0.0249(8) Uani 1 1 d U . .
H6A H 0.1911 0.4305 0.4369 0.030 Uiso 1 1 calc R . .
H6B H 0.1976 0.3298 0.4671 0.030 Uiso 1 1 calc R . .
C7 C 0.24307(12) 0.3560(3) 0.44064(17) 0.0308(9) Uani 1 1 d U . .
H7A H 0.2487 0.2894 0.4353 0.037 Uiso 1 1 calc R . .
H7B H 0.2438 0.3936 0.4098 0.037 Uiso 1 1 calc R . .
C8 C 0.27897(12) 0.3901(3) 0.49839(17) 0.0337(10) Uani 1 1 d U . .
H8A H 0.2728 0.4549 0.5049 0.051 Uiso 1 1 calc R . .
H8B H 0.3070 0.3882 0.4987 0.051 Uiso 1 1 calc R . .
H8C H 0.2804 0.3492 0.5289 0.051 Uiso 1 1 calc R . .
C9 C 0.11006(12) 0.4843(2) 0.33609(16) 0.0225(8) Uani 1 1 d U . .
H9A H 0.1408 0.5033 0.3610 0.027 Uiso 1 1 calc R . .
H9B H 0.1037 0.4918 0.2958 0.027 Uiso 1 1 calc R . .
C10 C 0.08135(12) 0.5539(2) 0.34622(16) 0.0261(8) Uani 1 1 d U . .
H10A H 0.0504 0.5352 0.3227 0.031 Uiso 1 1 calc R . .
H10B H 0.0888 0.5515 0.3871 0.031 Uiso 1 1 calc R . .
C11 C 0.08706(13) 0.6542(3) 0.33096(18) 0.0311(9) Uani 1 1 d U . .
H11A H 0.1178 0.6736 0.3559 0.037 Uiso 1 1 calc R . .
H11B H 0.0812 0.6555 0.2907 0.037 Uiso 1 1 calc R . .
C12 C 0.05746(15) 0.7245(3) 0.33764(19) 0.0353(10) Uani 1 1 d U . .
H12A H 0.0270 0.7103 0.3098 0.053 Uiso 1 1 calc R . .
H12B H 0.0646 0.7883 0.3308 0.053 Uiso 1 1 calc R . .
H12C H 0.0615 0.7204 0.3767 0.053 Uiso 1 1 calc R . .
C13 C 0.11237(11) 0.0831(3) 0.36631(15) 0.0224(8) Uani 1 1 d U . .
H13A H 0.1355 0.0370 0.3728 0.027 Uiso 1 1 calc R . .
H13B H 0.1264 0.1344 0.3947 0.027 Uiso 1 1 calc R . .
C14 C 0.08010(12) 0.0340(3) 0.38063(16) 0.0251(8) Uani 1 1 d U . .
H14A H 0.0573 0.0794 0.3765 0.030 Uiso 1 1 calc R . .
H14B H 0.0656 -0.0183 0.3531 0.030 Uiso 1 1 calc R . .
C15 C 0.10288(12) -0.0048(3) 0.44137(16) 0.0290(9) Uani 1 1 d U . .
H15A H 0.1250 -0.0514 0.4447 0.035 Uiso 1 1 calc R . .
H15B H 0.1185 0.0474 0.4684 0.035 Uiso 1 1 calc R . .
C16 C 0.07272(14) -0.0510(3) 0.45914(19) 0.0398(11) Uani 1 1 d U . .
H16A H 0.0505 -0.0056 0.4556 0.060 Uiso 1 1 calc R . .
H16B H 0.0895 -0.0721 0.4991 0.060 Uiso 1 1 calc R . .
H16C H 0.0585 -0.1053 0.4342 0.060 Uiso 1 1 calc R . .
C17 C 0.06022(11) 0.0367(2) 0.24818(15) 0.0223(8) Uani 1 1 d U . .
H17A H 0.0348 0.0274 0.2542 0.027 Uiso 1 1 calc R . .
H17B H 0.0488 0.0555 0.2076 0.027 Uiso 1 1 calc R . .
C18 C 0.08364(12) -0.0580(3) 0.25747(16) 0.0281(9) Uani 1 1 d U . .
H18A H 0.1088 -0.0502 0.2506 0.034 Uiso 1 1 calc R . .
H18B H 0.0951 -0.0780 0.2979 0.034 Uiso 1 1 calc R . .
C19 C 0.05348(13) -0.1345(3) 0.21762(16) 0.0295(9) Uani 1 1 d U . .
H19A H 0.0678 -0.1966 0.2312 0.035 Uiso 1 1 calc R . .
H19B H 0.0262 -0.1350 0.2201 0.035 Uiso 1 1 calc R . .
C20 C 0.04200(17) -0.1219(3) 0.15566(18) 0.0491(13) Uani 1 1 d U . .
H20A H 0.0254 -0.0633 0.1408 0.074 Uiso 1 1 calc R . .
H20B H 0.0243 -0.1753 0.1330 0.074 Uiso 1 1 calc R . .
H20C H 0.0688 -0.1187 0.1529 0.074 Uiso 1 1 calc R . .
C21 C 0.14301(11) 0.1309(3) 0.28708(16) 0.0236(8) Uani 1 1 d U . .
H21A H 0.1349 0.1017 0.2494 0.028 Uiso 1 1 calc R . .
H21B H 0.1513 0.1969 0.2852 0.028 Uiso 1 1 calc R . .
C22 C 0.18413(12) 0.0803(3) 0.33233(17) 0.0339(10) Uani 1 1 d U . .
H22A H 0.1792 0.0113 0.3285 0.041 Uiso 1 1 calc R . .
H22B H 0.1899 0.0990 0.3712 0.041 Uiso 1 1 calc R . .
C23 C 0.22434(15) 0.1047(5) 0.3253(2) 0.0670(17) Uani 1 1 d U . .
H23A H 0.2211 0.0748 0.2898 0.080 Uiso 1 1 calc R . .
H23B H 0.2257 0.1738 0.3213 0.080 Uiso 1 1 calc R . .
C24 C 0.26662(17) 0.0709(5) 0.3766(3) 0.0771(19) Uani 1 1 d U . .
H24A H 0.2696 0.0993 0.4119 0.116 Uiso 1 1 calc R . .
H24B H 0.2914 0.0896 0.3715 0.116 Uiso 1 1 calc R . .
H24C H 0.2660 0.0021 0.3794 0.116 Uiso 1 1 calc R . .
C25 C 0.07081(12) 0.2285(3) 0.15596(15) 0.0243(8) Uani 1 1 d U B .
H25A H 0.0992 0.2246 0.1565 0.029 Uiso 1 1 calc R . .
H25B H 0.0669 0.1684 0.1718 0.029 Uiso 1 1 calc R . .
C26 C 0.03507(12) 0.2338(3) 0.09305(15) 0.0235(8) Uani 1 1 d U . .
H26A H 0.0070 0.2502 0.0912 0.028 Uiso 1 1 calc R . .
H26B H 0.0423 0.2843 0.0734 0.028 Uiso 1 1 calc R . .
C27 C 0.03015(13) 0.1413(3) 0.06209(16) 0.0299(9) Uani 1 1 d U . .
H27A H 0.0226 0.0911 0.0816 0.036 Uiso 1 1 calc R . .
H27B H 0.0585 0.1245 0.0647 0.036 Uiso 1 1 calc R . .
C28 C -0.00482(15) 0.1450(3) -0.00105(18) 0.0407(11) Uani 1 1 d U . .
H28A H -0.0329 0.1618 -0.0040 0.061 Uiso 1 1 calc R . .
H28B H -0.0072 0.0832 -0.0188 0.061 Uiso 1 1 calc R . .
H28C H 0.0032 0.1925 -0.0210 0.061 Uiso 1 1 calc R . .
C29 C 0.04023(12) 0.4176(3) 0.15620(16) 0.0243(8) Uani 1 1 d U B .
H29A H 0.0439 0.4155 0.1217 0.029 Uiso 1 1 calc R . .
H29B H 0.0094 0.4014 0.1437 0.029 Uiso 1 1 calc R . .
C30 C 0.04791(13) 0.5184(3) 0.17820(17) 0.0295(9) Uani 1 1 d U . .
H30A H 0.0795 0.5329 0.1960 0.035 Uiso 1 1 calc R . .
H30B H 0.0393 0.5245 0.2083 0.035 Uiso 1 1 calc R . .
C31 C 0.02239(15) 0.5897(3) 0.13075(19) 0.0376(10) Uani 1 1 d U . .
H31A H 0.0252 0.6526 0.1484 0.045 Uiso 1 1 calc R . .
H31B H -0.0089 0.5722 0.1113 0.045 Uiso 1 1 calc R . .
C32 C 0.03728(19) 0.5967(4) 0.0858(2) 0.0625(16) Uani 1 1 d U . .
H32A H 0.0684 0.6129 0.1047 0.094 Uiso 1 1 calc R . .
H32B H 0.0204 0.6457 0.0577 0.094 Uiso 1 1 calc R . .
H32C H 0.0327 0.5360 0.0661 0.094 Uiso 1 1 calc R . .
C33 C 0.13026(12) 0.3701(3) 0.22813(16) 0.0245(8) Uani 1 1 d U B .
H33A H 0.1356 0.4250 0.2537 0.029 Uiso 1 1 calc R . .
H33B H 0.1517 0.3208 0.2511 0.029 Uiso 1 1 calc R . .
C34 C 0.13947(13) 0.4007(3) 0.17933(18) 0.0358(10) Uani 1 1 d DU . .
H34A H 0.1390 0.3445 0.1569 0.043 Uiso 1 1 calc R A 1
H34B H 0.1162 0.4442 0.1530 0.043 Uiso 1 1 calc R A 1
C35 C 0.1832(4) 0.4490(14) 0.2029(6) 0.068(4) Uani 0.55(2) 1 d PDU B 1
H35A H 0.1934 0.4290 0.1757 0.081 Uiso 0.55(2) 1 calc PR B 1
H35B H 0.1751 0.5161 0.1937 0.081 Uiso 0.55(2) 1 calc PR B 1
C36 C 0.2169(3) 0.4533(14) 0.2483(4) 0.064(5) Uani 0.55(2) 1 d PDU B 1
H36A H 0.2120 0.4284 0.2790 0.096 Uiso 0.55(2) 1 calc PR B 1
H36B H 0.2264 0.5191 0.2566 0.096 Uiso 0.55(2) 1 calc PR B 1
H36C H 0.2394 0.4158 0.2459 0.096 Uiso 0.55(2) 1 calc PR B 1
C135 C 0.1880(3) 0.3990(15) 0.1988(5) 0.042(4) Uani 0.45(2) 1 d PDU B 2
H35C H 0.1897 0.3635 0.1679 0.050 Uiso 0.45(2) 1 calc PR B 2
H35D H 0.1946 0.4652 0.1940 0.050 Uiso 0.45(2) 1 calc PR B 2
C136 C 0.2203(4) 0.3736(18) 0.2422(6) 0.070(6) Uani 0.45(2) 1 d PDU B 2
H36D H 0.2127 0.3624 0.2726 0.105 Uiso 0.45(2) 1 calc PR B 2
H36E H 0.2427 0.4227 0.2546 0.105 Uiso 0.45(2) 1 calc PR B 2
H36F H 0.2314 0.3152 0.2345 0.105 Uiso 0.45(2) 1 calc PR B 2
P1 P 0.10564(3) 0.35656(6) 0.34853(4) 0.0180(2) Uani 1 1 d . . .
P2 P 0.09287(3) 0.13447(6) 0.29405(4) 0.0180(2) Uani 1 1 d . . .
P3 P 0.07517(3) 0.32441(7) 0.20632(4) 0.0194(2) Uani 1 1 d . . .
Cl1 Cl 0.0000 0.40303(8) 0.2500 0.0188(3) Uani 1 2 d S . .
Cl2 Cl 0.01153(3) 0.21361(6) 0.31608(3) 0.01821(18) Uani 1 1 d . . .
Ru1 Ru 0.054123(9) 0.274413(19) 0.271188(12) 0.01563(9) Uani 1 1 d . . .
C41 C 0.20818(12) -0.1165(3) 0.57459(17) 0.0286(9) Uani 1 1 d U D .
H41A H 0.2342 -0.0754 0.5894 0.034 Uiso 1 1 calc R . .
H41B H 0.1872 -0.0937 0.5356 0.034 Uiso 1 1 calc R . .
C42 C 0.18739(14) -0.1032(3) 0.61303(18) 0.0351(10) Uani 1 1 d U . .
H42A H 0.1607 -0.1424 0.5980 0.042 Uiso 1 1 calc R . .
H42B H 0.2080 -0.1257 0.6523 0.042 Uiso 1 1 calc R . .
C43 C 0.17560(15) -0.0016(3) 0.61618(19) 0.0396(11) Uani 1 1 d U . .
H43A H 0.1568 0.0221 0.5767 0.048 Uiso 1 1 calc R . .
H43B H 0.2026 0.0367 0.6337 0.048 Uiso 1 1 calc R . .
C44 C 0.15210(16) 0.0118(4) 0.6507(2) 0.0508(13) Uani 1 1 d U . .
H44A H 0.1247 -0.0239 0.6328 0.076 Uiso 1 1 calc R . .
H44B H 0.1457 0.0789 0.6515 0.076 Uiso 1 1 calc R . .
H44C H 0.1707 -0.0108 0.6901 0.076 Uiso 1 1 calc R . .
C45 C 0.17768(13) -0.3084(3) 0.55545(17) 0.0325(9) Uani 1 1 d U D .
H45A H 0.1849 -0.3751 0.5531 0.039 Uiso 1 1 calc R . .
H45B H 0.1733 -0.3024 0.5893 0.039 Uiso 1 1 calc R . .
C46 C 0.13450(13) -0.2850(3) 0.50158(18) 0.0330(9) Uani 1 1 d U . .
H46A H 0.1327 -0.2160 0.4952 0.040 Uiso 1 1 calc R . .
H46B H 0.1340 -0.3155 0.4679 0.040 Uiso 1 1 calc R . .
C47 C 0.09521(14) -0.3172(3) 0.50599(19) 0.0360(10) Uani 1 1 d U . .
H47A H 0.0684 -0.2979 0.4707 0.043 Uiso 1 1 calc R . .
H47B H 0.0952 -0.2849 0.5390 0.043 Uiso 1 1 calc R . .
C48 C 0.09369(16) -0.4231(3) 0.5137(2) 0.0468(12) Uani 1 1 d U . .
H48A H 0.0944 -0.4559 0.4818 0.070 Uiso 1 1 calc R . .
H48B H 0.0667 -0.4394 0.5142 0.070 Uiso 1 1 calc R . .
H48C H 0.1189 -0.4423 0.5501 0.070 Uiso 1 1 calc R . .
C49 C 0.26318(14) -0.2694(3) 0.64214(18) 0.0403(11) Uani 1 1 d U D .
H49A H 0.2467 -0.2759 0.6634 0.048 Uiso 1 1 calc R . .
H49B H 0.2754 -0.3321 0.6416 0.048 Uiso 1 1 calc R . .
C50 C 0.30121(15) -0.2012(4) 0.6753(2) 0.0577(15) Uani 1 1 d DU . .
H50A H 0.3102 -0.1797 0.6473 0.069 Uiso 1 1 calc R C 1
H50B H 0.2882 -0.1455 0.6837 0.069 Uiso 1 1 calc R C 1
C51 C 0.3435(5) -0.2206(19) 0.7306(6) 0.066(7) Uani 0.328(11) 1 d PDU D 1
H51A H 0.3426 -0.2899 0.7343 0.079 Uiso 0.328(11) 1 calc PR D 1
H51B H 0.3658 -0.2098 0.7187 0.079 Uiso 0.328(11) 1 calc PR D 1
C52 C 0.3621(4) -0.1952(10) 0.7801(5) 0.040(4) Uani 0.328(11) 1 d PDU D 1
H52A H 0.3730 -0.1308 0.7824 0.060 Uiso 0.328(11) 1 calc PR D 1
H52B H 0.3866 -0.2375 0.8028 0.060 Uiso 0.328(11) 1 calc PR D 1
H52C H 0.3417 -0.1965 0.7954 0.060 Uiso 0.328(11) 1 calc PR D 1
C151 C 0.3293(4) -0.2449(9) 0.7352(4) 0.077(5) Uani 0.672(11) 1 d PDU D 2
H51C H 0.3311 -0.3131 0.7287 0.093 Uiso 0.672(11) 1 calc PR D 2
H51D H 0.3591 -0.2193 0.7496 0.093 Uiso 0.672(11) 1 calc PR D 2
C152 C 0.3220(4) -0.2395(8) 0.7742(4) 0.101(5) Uani 0.672(11) 1 d PDU D 2
H52D H 0.3490 -0.2495 0.8104 0.151 Uiso 0.672(11) 1 calc PR D 2
H52E H 0.3006 -0.2877 0.7699 0.151 Uiso 0.672(11) 1 calc PR D 2
H52F H 0.3103 -0.1768 0.7744 0.151 Uiso 0.672(11) 1 calc PR D 2
P41 P 0.22477(3) -0.23555(7) 0.56778(4) 0.0276(2) Uani 1 1 d . . .
Cl41 Cl 0.20851(3) -0.38881(7) 0.46209(5) 0.0350(2) Uani 1 1 d . . .
Cl42 Cl 0.18959(3) -0.15793(7) 0.43393(4) 0.0328(2) Uani 1 1 d . . .
Ru41 Ru 0.2500 -0.2500 0.5000 0.02445(12) Uani 1 2 d S . .
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'
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'
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
C2 C1 P1 119.1(3) . .
C2 C1 H1A 107.6 . .
P1 C1 H1A 107.6 . .
C2 C1 H1B 107.6 . .
P1 C1 H1B 107.6 . .
H1A C1 H1B 107.0 . .
C1 C2 C3 111.5(3) . .
C1 C2 H2A 109.3 . .
C3 C2 H2A 109.3 . .
C1 C2 H2B 109.3 . .
C3 C2 H2B 109.3 . .
H2A C2 H2B 108.0 . .
C4 C3 C2 114.8(4) . .
C4 C3 H3A 108.6 . .
C2 C3 H3A 108.6 . .
C4 C3 H3B 108.6 . .
C2 C3 H3B 108.6 . .
H3A C3 H3B 107.5 . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C6 C5 P1 119.8(3) . .
C6 C5 H5A 107.4 . .
P1 C5 H5A 107.4 . .
C6 C5 H5B 107.4 . .
P1 C5 H5B 107.4 . .
H5A C5 H5B 106.9 . .
C7 C6 C5 111.4(3) . .
C7 C6 H6A 109.3 . .
C5 C6 H6A 109.3 . .
C7 C6 H6B 109.3 . .
C5 C6 H6B 109.3 . .
H6A C6 H6B 108.0 . .
C8 C7 C6 113.1(3) . .
C8 C7 H7A 109.0 . .
C6 C7 H7A 109.0 . .
C8 C7 H7B 109.0 . .
C6 C7 H7B 109.0 . .
H7A C7 H7B 107.8 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 C9 P1 118.6(3) . .
C10 C9 H9A 107.7 . .
P1 C9 H9A 107.7 . .
C10 C9 H9B 107.7 . .
P1 C9 H9B 107.7 . .
H9A C9 H9B 107.1 . .
C11 C10 C9 112.0(3) . .
C11 C10 H10A 109.2 . .
C9 C10 H10A 109.2 . .
C11 C10 H10B 109.2 . .
C9 C10 H10B 109.2 . .
H10A C10 H10B 107.9 . .
C12 C11 C10 113.5(3) . .
C12 C11 H11A 108.9 . .
C10 C11 H11A 108.9 . .
C12 C11 H11B 108.9 . .
C10 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 P2 119.8(2) . .
C14 C13 H13A 107.4 . .
P2 C13 H13A 107.4 . .
C14 C13 H13B 107.4 . .
P2 C13 H13B 107.4 . .
H13A C13 H13B 106.9 . .
C15 C14 C13 111.3(3) . .
C15 C14 H14A 109.4 . .
C13 C14 H14A 109.4 . .
C15 C14 H14B 109.4 . .
C13 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
C16 C15 C14 114.1(3) . .
C16 C15 H15A 108.7 . .
C14 C15 H15A 108.7 . .
C16 C15 H15B 108.7 . .
C14 C15 H15B 108.7 . .
H15A C15 H15B 107.6 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 P2 116.4(2) . .
C18 C17 H17A 108.2 . .
P2 C17 H17A 108.2 . .
C18 C17 H17B 108.2 . .
P2 C17 H17B 108.2 . .
H17A C17 H17B 107.4 . .
C19 C18 C17 112.1(3) . .
C19 C18 H18A 109.2 . .
C17 C18 H18A 109.2 . .
C19 C18 H18B 109.2 . .
C17 C18 H18B 109.2 . .
H18A C18 H18B 107.9 . .
C20 C19 C18 113.7(3) . .
C20 C19 H19A 108.8 . .
C18 C19 H19A 108.8 . .
C20 C19 H19B 108.8 . .
C18 C19 H19B 108.8 . .
H19A C19 H19B 107.7 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 P2 120.5(3) . .
C22 C21 H21A 107.2 . .
P2 C21 H21A 107.2 . .
C22 C21 H21B 107.2 . .
P2 C21 H21B 107.2 . .
H21A C21 H21B 106.8 . .
C21 C22 C23 111.3(4) . .
C21 C22 H22A 109.4 . .
C23 C22 H22A 109.4 . .
C21 C22 H22B 109.4 . .
C23 C22 H22B 109.4 . .
H22A C22 H22B 108.0 . .
C24 C23 C22 111.6(4) . .
C24 C23 H23A 109.3 . .
C22 C23 H23A 109.3 . .
C24 C23 H23B 109.3 . .
C22 C23 H23B 109.3 . .
H23A C23 H23B 108.0 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 P3 119.2(3) . .
C26 C25 H25A 107.5 . .
P3 C25 H25A 107.5 . .
C26 C25 H25B 107.5 . .
P3 C25 H25B 107.5 . .
H25A C25 H25B 107.0 . .
C27 C26 C25 111.6(3) . .
C27 C26 H26A 109.3 . .
C25 C26 H26A 109.3 . .
C27 C26 H26B 109.3 . .
C25 C26 H26B 109.3 . .
H26A C26 H26B 108.0 . .
C26 C27 C28 112.8(3) . .
C26 C27 H27A 109.0 . .
C28 C27 H27A 109.0 . .
C26 C27 H27B 109.0 . .
C28 C27 H27B 109.0 . .
H27A C27 H27B 107.8 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 P3 117.6(3) . .
C30 C29 H29A 107.9 . .
P3 C29 H29A 107.9 . .
C30 C29 H29B 107.9 . .
P3 C29 H29B 107.9 . .
H29A C29 H29B 107.2 . .
C29 C30 C31 112.5(3) . .
C29 C30 H30A 109.1 . .
C31 C30 H30A 109.1 . .
C29 C30 H30B 109.1 . .
C31 C30 H30B 109.1 . .
H30A C30 H30B 107.8 . .
C30 C31 C32 114.0(4) . .
C30 C31 H31A 108.7 . .
C32 C31 H31A 108.7 . .
C30 C31 H31B 108.7 . .
C32 C31 H31B 108.7 . .
H31A C31 H31B 107.6 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 P3 116.8(3) . .
C34 C33 H33A 108.1 . .
P3 C33 H33A 108.1 . .
C34 C33 H33B 108.1 . .
P3 C33 H33B 108.1 . .
H33A C33 H33B 107.3 . .
C35 C34 C33 111.4(6) . .
C135 C34 C33 111.6(6) . .
C35 C34 H34A 109.3 . .
C135 C34 H34A 83.2 . .
C33 C34 H34A 109.3 . .
C35 C34 H34B 109.3 . .
C135 C34 H34B 130.6 . .
C33 C34 H34B 109.3 . .
H34A C34 H34B 108.0 . .
C36 C35 C34 137.3(12) . .
C36 C35 H35A 102.8 . .
C34 C35 H35A 102.8 . .
C36 C35 H35B 102.8 . .
C34 C35 H35B 102.8 . .
H35A C35 H35B 105.0 . .
C136 C135 C34 134.4(12) . .
C136 C135 H35C 103.6 . .
C34 C135 H35C 103.6 . .
C136 C135 H35D 103.6 . .
C34 C135 H35D 103.6 . .
H35C C135 H35D 105.3 . .
C135 C136 H36D 109.5 . .
C135 C136 H36E 109.5 . .
H36D C136 H36E 109.5 . .
C135 C136 H36F 109.5 . .
H36D C136 H36F 109.5 . .
H36E C136 H36F 109.5 . .
C5 P1 C1 103.25(16) . .
C5 P1 C9 99.78(16) . .
C1 P1 C9 99.35(17) . .
C5 P1 Ru1 117.77(12) . .
C1 P1 Ru1 117.94(12) . .
C9 P1 Ru1 115.65(12) . .
C17 P2 C13 100.92(17) . .
C17 P2 C21 103.12(17) . .
C13 P2 C21 101.86(16) . .
C17 P2 Ru1 112.17(12) . .
C13 P2 Ru1 118.93(12) . .
C21 P2 Ru1 117.45(12) . .
C33 P3 C29 101.55(17) . .
C33 P3 C25 100.90(17) . .
C29 P3 C25 102.04(17) . .
C33 P3 Ru1 122.92(12) . .
C29 P3 Ru1 114.80(12) . .
C25 P3 Ru1 111.86(13) . .
Ru1 Cl1 Ru1 85.86(4) 2 .
Ru1 Cl2 Ru1 86.00(3) . 2
P1 Ru1 P3 96.75(4) . .
P1 Ru1 P2 95.45(4) . .
P3 Ru1 P2 95.72(4) . .
P1 Ru1 Cl2 98.05(4) . .
P3 Ru1 Cl2 163.80(3) . .
P2 Ru1 Cl2 89.40(3) . .
P1 Ru1 Cl1 90.65(4) . .
P3 Ru1 Cl1 95.31(3) . .
P2 Ru1 Cl1 166.67(3) . .
Cl2 Ru1 Cl1 77.99(3) . .
P1 Ru1 Cl2 168.32(3) . 2
P3 Ru1 Cl2 83.99(4) . 2
P2 Ru1 Cl2 96.08(4) . 2
Cl2 Ru1 Cl2 80.18(4) . 2
Cl1 Ru1 Cl2 77.68(3) . 2
C42 C41 P41 117.4(3) . .
C42 C41 H41A 108.0 . .
P41 C41 H41A 108.0 . .
C42 C41 H41B 108.0 . .
P41 C41 H41B 108.0 . .
H41A C41 H41B 107.2 . .
C43 C42 C41 112.7(4) . .
C43 C42 H42A 109.0 . .
C41 C42 H42A 109.0 . .
C43 C42 H42B 109.0 . .
C41 C42 H42B 109.0 . .
H42A C42 H42B 107.8 . .
C42 C43 C44 113.4(4) . .
C42 C43 H43A 108.9 . .
C44 C43 H43A 108.9 . .
C42 C43 H43B 108.9 . .
C44 C43 H43B 108.9 . .
H43A C43 H43B 107.7 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C46 C45 P41 116.0(3) . .
C46 C45 H45A 108.3 . .
P41 C45 H45A 108.3 . .
C46 C45 H45B 108.3 . .
P41 C45 H45B 108.3 . .
H45A C45 H45B 107.4 . .
C47 C46 C45 112.7(3) . .
C47 C46 H46A 109.1 . .
C45 C46 H46A 109.1 . .
C47 C46 H46B 109.1 . .
C45 C46 H46B 109.1 . .
H46A C46 H46B 107.8 . .
C46 C47 C48 113.8(4) . .
C46 C47 H47A 108.8 . .
C48 C47 H47A 108.8 . .
C46 C47 H47B 108.8 . .
C48 C47 H47B 108.8 . .
H47A C47 H47B 107.7 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C50 C49 P41 115.6(3) . .
C50 C49 H49A 108.4 . .
P41 C49 H49A 108.4 . .
C50 C49 H49B 108.4 . .
P41 C49 H49B 108.4 . .
H49A C49 H49B 107.4 . .
C51 C50 C49 127.4(11) . .
C49 C50 C151 106.3(7) . .
C51 C50 H50A 105.4 . .
C49 C50 H50A 105.4 . .
C151 C50 H50A 128.9 . .
C51 C50 H50B 105.4 . .
C49 C50 H50B 105.4 . .
C151 C50 H50B 102.7 . .
H50A C50 H50B 106.0 . .
C52 C51 C50 139(2) . .
C52 C51 H51A 102.3 . .
C50 C51 H51A 102.3 . .
C52 C51 H51B 102.3 . .
C50 C51 H51B 102.3 . .
H51A C51 H51B 104.9 . .
C152 C151 C50 125.3(9) . .
C152 C151 H51C 106.0 . .
C50 C151 H51C 106.0 . .
C152 C151 H51D 106.0 . .
C50 C151 H51D 106.0 . .
H51C C151 H51D 106.3 . .
C151 C152 H52D 109.5 . .
C151 C152 H52E 109.5 . .
H52D C152 H52E 109.5 . .
C151 C152 H52F 109.5 . .
H52D C152 H52F 109.5 . .
H52E C152 H52F 109.5 . .
C41 P41 C49 103.7(2) . .
C41 P41 C45 103.62(18) . .
C49 P41 C45 99.7(2) . .
C41 P41 Ru41 114.26(13) . .
C49 P41 Ru41 116.62(15) . .
C45 P41 Ru41 116.83(14) . .
Cl41 Ru41 Cl41 180.00(5) . 7_546
Cl41 Ru41 P41 90.95(4) . .
Cl41 Ru41 P41 89.05(4) 7_546 .
Cl41 Ru41 P41 89.05(4) . 7_546
Cl41 Ru41 P41 90.95(4) 7_546 7_546
P41 Ru41 P41 180.0 . 7_546
Cl41 Ru41 Cl42 90.01(4) . .
Cl41 Ru41 Cl42 89.99(4) 7_546 .
P41 Ru41 Cl42 89.27(4) . .
P41 Ru41 Cl42 90.73(4) 7_546 .
Cl41 Ru41 Cl42 89.99(4) . 7_546
Cl41 Ru41 Cl42 90.01(4) 7_546 7_546
P41 Ru41 Cl42 90.73(4) . 7_546
P41 Ru41 Cl42 89.27(4) 7_546 7_546
Cl42 Ru41 Cl42 180.00(5) . 7_546
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.519(5) .
C1 P1 1.852(4) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.521(5) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.495(6) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.528(5) .
C5 P1 1.841(3) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.517(5) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.516(5) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.525(5) .
C9 P1 1.862(4) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.519(5) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.512(5) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.528(5) .
C13 P2 1.849(4) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.516(5) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.504(5) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.530(5) .
C17 P2 1.834(3) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.527(5) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.507(6) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.534(5) .
C21 P2 1.858(4) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.550(6) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.523(7) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.529(5) .
C25 P3 1.864(4) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.515(5) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.525(5) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.519(5) .
C29 P3 1.854(4) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.523(5) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.526(6) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.546(5) .
C33 P3 1.844(4) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.511(10) .
C34 C135 1.519(10) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.211(11) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C135 C136 1.215(12) .
C135 H35C 0.9900 .
C135 H35D 0.9900 .
C136 H36D 0.9800 .
C136 H36E 0.9800 .
C136 H36F 0.9800 .
P1 Ru1 2.2889(12) .
P2 Ru1 2.3134(10) .
P3 Ru1 2.2976(10) .
Cl1 Ru1 2.4915(10) 2
Cl1 Ru1 2.4915(10) .
Cl2 Ru1 2.4797(10) .
Cl2 Ru1 2.4967(13) 2
Ru1 Cl2 2.4967(13) 2
C41 C42 1.531(5) .
C41 P41 1.823(4) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.513(6) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.517(6) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C46 1.531(5) .
C45 P41 1.837(4) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.510(5) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.520(6) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C50 1.533(7) .
C49 P41 1.835(4) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C51 1.521(12) .
C50 C151 1.538(10) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.208(14) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C151 C152 1.188(11) .
C151 H51C 0.9900 .
C151 H51D 0.9900 .
C152 H52D 0.9800 .
C152 H52E 0.9800 .
C152 H52F 0.9800 .
P41 Ru41 2.3758(12) .
Cl41 Ru41 2.3626(10) .
Cl42 Ru41 2.3787(12) .
Ru41 Cl41 2.3626(11) 7_546
Ru41 P41 2.3758(12) 7_546
Ru41 Cl42 2.3787(12) 7_546
