#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/59/2205953.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2205953
loop_
_publ_author_name
'Cowley, Andrew R.'
'Dilworth, Jonathan R.'
'Maresca von Beckh W., Carlo A.'
_publ_section_title
;
 Dichlorotris(triphenylphosphine)ruthenium(II) dichloromethane
 hemisolvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1237
_journal_page_last               m1239
_journal_paper_doi               10.1107/S1600536805016272
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ru Cl2 (C18 H15 P)3] , 0.5C H2 Cl2'
_chemical_formula_moiety         'C54 H45 Cl2 P3 Ru , 0.5C H2 Cl2'
_chemical_formula_sum            'C54.5 H46 Cl3 P3 Ru'
_chemical_formula_weight         1001.31
_chemical_name_systematic
;
Dichlorotris(triphenylphosphine)ruthenium(II) dichloromethane hemisolvate
;
_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
_cell_angle_beta                 107.5681(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.2083(2)
_cell_length_b                   12.84460(10)
_cell_length_c                   33.9272(5)
_cell_measurement_reflns_used    17441
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      5.0
_cell_volume                     9226.57(18)
_computing_cell_refinement       'DENZO and SCALEPACK'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            17441
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         5.107
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(DENZO and SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            purple-brown
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4104
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.76
_refine_diff_density_min         -1.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         6083
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.0005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial (Watkin, 1994; Prince, 1982).
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] where Ai
are the Chebychev coefficients 0.437 0.688E-01 0.160 and x = Fcalc/Fmax.
Method, part 2, Robust Weighting (Prince, 1982). W =
[weight]*[1-(deltaF/6*sigmaF)²]²
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0777
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0412
_reflns_number_gt                6083
_reflns_number_total             10441
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            hb6207.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C54.50 H46 Cl3 P3 Ru1'
_cod_database_code               2205953
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_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_type_symbol
Ru1 0.775455(13) -0.12420(2) 0.118831(8) 0.0156 Uani 1.0000 Ru
Cl1 0.82062(4) -0.18547(8) 0.18806(3) 0.0225 Uani 1.0000 Cl
Cl2 0.71825(4) -0.12677(9) 0.04738(3) 0.0286 Uani 1.0000 Cl
P1 0.67803(4) -0.12197(8) 0.13763(3) 0.0170 Uani 1.0000 P
P2 0.79616(5) 0.04418(7) 0.11854(3) 0.0183 Uani 1.0000 P
P3 0.86747(4) -0.18753(8) 0.10621(3) 0.0185 Uani 1.0000 P
C1 0.65610(18) -0.2584(3) 0.14161(11) 0.0215 Uani 1.0000 C
C2 0.6878(2) -0.3382(3) 0.12885(13) 0.0251 Uani 1.0000 C
C3 0.6658(2) -0.4400(3) 0.12618(15) 0.0327 Uani 1.0000 C
C4 0.6119(2) -0.4626(3) 0.13678(14) 0.0318 Uani 1.0000 C
C5 0.57960(19) -0.3843(4) 0.15002(13) 0.0299 Uani 1.0000 C
C6 0.60135(19) -0.2830(3) 0.15204(13) 0.0262 Uani 1.0000 C
C7 0.68439(18) -0.0651(3) 0.18829(11) 0.0220 Uani 1.0000 C
C8 0.69975(19) -0.1256(4) 0.22389(12) 0.0283 Uani 1.0000 C
C9 0.7116(3) -0.0785(4) 0.26248(13) 0.0428 Uani 1.0000 C
C10 0.7082(2) 0.0290(4) 0.26578(14) 0.0423 Uani 1.0000 C
C11 0.6924(2) 0.0890(4) 0.23038(14) 0.0328 Uani 1.0000 C
C12 0.68043(19) 0.0428(3) 0.19190(12) 0.0255 Uani 1.0000 C
C13 0.59868(17) -0.0829(3) 0.10429(11) 0.0193 Uani 1.0000 C
C14 0.57985(18) -0.1250(4) 0.06433(12) 0.0301 Uani 1.0000 C
C15 0.5188(2) -0.1096(4) 0.03881(13) 0.0405 Uani 1.0000 C
C16 0.4751(2) -0.0551(4) 0.05218(15) 0.0420 Uani 1.0000 C
C17 0.4931(2) -0.0157(4) 0.09183(17) 0.0414 Uani 1.0000 C
C18 0.5553(2) -0.0277(3) 0.11781(14) 0.0301 Uani 1.0000 C
C19 0.72758(17) 0.1308(3) 0.10889(12) 0.0222 Uani 1.0000 C
C20 0.67111(19) 0.1063(3) 0.07843(13) 0.0270 Uani 1.0000 C
C21 0.61850(19) 0.1703(4) 0.07249(14) 0.0324 Uani 1.0000 C
C22 0.6206(2) 0.2566(4) 0.09678(16) 0.0393 Uani 1.0000 C
C23 0.6755(2) 0.2819(3) 0.12672(16) 0.0363 Uani 1.0000 C
C24 0.72886(19) 0.2215(3) 0.13245(13) 0.0277 Uani 1.0000 C
C25 0.84676(17) 0.1040(3) 0.16634(12) 0.0217 Uani 1.0000 C
C26 0.84022(18) 0.0704(3) 0.20377(12) 0.0250 Uani 1.0000 C
C27 0.8708(2) 0.1208(4) 0.24050(13) 0.0345 Uani 1.0000 C
C28 0.9091(2) 0.2054(4) 0.24021(16) 0.0442 Uani 1.0000 C
C29 0.9165(2) 0.2397(4) 0.20337(16) 0.0416 Uani 1.0000 C
C30 0.8852(2) 0.1904(3) 0.16658(14) 0.0303 Uani 1.0000 C
C31 0.83186(18) 0.0890(3) 0.07931(12) 0.0214 Uani 1.0000 C
C32 0.8972(2) 0.0854(3) 0.08688(13) 0.0295 Uani 1.0000 C
C33 0.9245(2) 0.1236(4) 0.05824(15) 0.0394 Uani 1.0000 C
C34 0.8874(2) 0.1626(4) 0.02092(16) 0.0416 Uani 1.0000 C
C35 0.8222(2) 0.1631(4) 0.01210(14) 0.0376 Uani 1.0000 C
C36 0.79494(19) 0.1269(4) 0.04112(12) 0.0282 Uani 1.0000 C
C37 0.89276(18) -0.1568(3) 0.06048(12) 0.0224 Uani 1.0000 C
C38 0.8486(2) -0.1444(4) 0.02180(13) 0.0323 Uani 1.0000 C
C39 0.8675(2) -0.1226(4) -0.01271(13) 0.0359 Uani 1.0000 C
C40 0.9296(2) -0.1117(4) -0.00982(14) 0.0417 Uani 1.0000 C
C41 0.9740(2) -0.1186(5) 0.02893(17) 0.0552 Uani 1.0000 C
C42 0.9561(2) -0.1401(5) 0.06367(15) 0.0440 Uani 1.0000 C
C43 0.94259(17) -0.1839(3) 0.14762(11) 0.0209 Uani 1.0000 C
C44 0.95713(18) -0.0994(3) 0.17480(12) 0.0235 Uani 1.0000 C
C45 1.0165(2) -0.0900(4) 0.20395(13) 0.0297 Uani 1.0000 C
C46 1.0612(2) -0.1662(4) 0.20716(13) 0.0350 Uani 1.0000 C
C47 1.0473(2) -0.2513(4) 0.18098(15) 0.0386 Uani 1.0000 C
C48 0.9888(2) -0.2605(3) 0.15141(14) 0.0318 Uani 1.0000 C
C49 0.84951(18) -0.3283(3) 0.10039(12) 0.0223 Uani 1.0000 C
C50 0.8574(2) -0.3899(3) 0.13559(13) 0.0267 Uani 1.0000 C
C51 0.8413(2) -0.4943(4) 0.13162(14) 0.0331 Uani 1.0000 C
C52 0.8165(2) -0.5394(3) 0.09296(15) 0.0363 Uani 1.0000 C
C53 0.8078(2) -0.4782(4) 0.05796(14) 0.0378 Uani 1.0000 C
C54 0.8242(2) -0.3729(4) 0.06187(12) 0.0306 Uani 1.0000 C
Cl61 1.02310(13) -0.51128(15) 0.21487(8) 0.1049 Uani 1.0000 Cl
C62 1.0000 -0.4347(8) 0.2500 0.0865 Uani 1.0000 C
H2 0.725(2) -0.325(3) 0.1222(13) 0.026(11) Uiso 1.0000 H
H50 0.877(2) -0.359(4) 0.1621(15) 0.032(12) Uiso 1.0000 H
H3 0.6889 -0.4967 0.1166 0.0401 Uiso 1.0000 H
H4 0.5961 -0.5359 0.1349 0.0375 Uiso 1.0000 H
H5 0.5409 -0.4011 0.1580 0.0356 Uiso 1.0000 H
H6 0.5776 -0.2263 0.1611 0.0325 Uiso 1.0000 H
H8 0.7023 -0.2031 0.2218 0.0345 Uiso 1.0000 H
H9 0.7227 -0.1224 0.2880 0.0506 Uiso 1.0000 H
H10 0.7170 0.0626 0.2935 0.0499 Uiso 1.0000 H
H11 0.6897 0.1664 0.2325 0.0400 Uiso 1.0000 H
H12 0.6688 0.0871 0.1665 0.0314 Uiso 1.0000 H
H14 0.6105 -0.1661 0.0542 0.0352 Uiso 1.0000 H
H15 0.5062 -0.1386 0.0101 0.0469 Uiso 1.0000 H
H16 0.4312 -0.0444 0.0334 0.0473 Uiso 1.0000 H
H17 0.4615 0.0219 0.1022 0.0489 Uiso 1.0000 H
H18 0.5682 0.0036 0.1461 0.0363 Uiso 1.0000 H
H20 0.6685 0.0429 0.0609 0.0328 Uiso 1.0000 H
H21 0.5786 0.1531 0.0502 0.0377 Uiso 1.0000 H
H22 0.5822 0.3009 0.0926 0.0487 Uiso 1.0000 H
H23 0.6770 0.3445 0.1445 0.0453 Uiso 1.0000 H
H24 0.7691 0.2425 0.1537 0.0327 Uiso 1.0000 H
H26 0.8129 0.0087 0.2042 0.0282 Uiso 1.0000 H
H27 0.8652 0.0960 0.2671 0.0406 Uiso 1.0000 H
H28 0.9315 0.2417 0.2667 0.0505 Uiso 1.0000 H
H29 0.9446 0.3004 0.2033 0.0487 Uiso 1.0000 H
H30 0.8901 0.2168 0.1400 0.0362 Uiso 1.0000 H
H32 0.9246 0.0548 0.1133 0.0367 Uiso 1.0000 H
H33 0.9715 0.1229 0.0646 0.0502 Uiso 1.0000 H
H34 0.9074 0.1904 0.0003 0.0543 Uiso 1.0000 H
H35 0.7950 0.1896 -0.0152 0.0465 Uiso 1.0000 H
H36 0.7479 0.1279 0.0346 0.0346 Uiso 1.0000 H
H38 0.8025 -0.1514 0.0188 0.0400 Uiso 1.0000 H
H39 0.8348 -0.1146 -0.0402 0.0432 Uiso 1.0000 H
H40 0.9430 -0.0992 -0.0350 0.0540 Uiso 1.0000 H
H41 1.0197 -0.1077 0.0317 0.0699 Uiso 1.0000 H
H42 0.9889 -0.1438 0.0913 0.0537 Uiso 1.0000 H
H44 0.9244 -0.0448 0.1733 0.0283 Uiso 1.0000 H
H45 1.0266 -0.0278 0.2225 0.0357 Uiso 1.0000 H
H46 1.1036 -0.1602 0.2283 0.0397 Uiso 1.0000 H
H47 1.0798 -0.3068 0.1834 0.0436 Uiso 1.0000 H
H48 0.9796 -0.3224 0.1326 0.0367 Uiso 1.0000 H
H51 0.8476 -0.5378 0.1570 0.0407 Uiso 1.0000 H
H52 0.8051 -0.6149 0.0903 0.0439 Uiso 1.0000 H
H53 0.7897 -0.5096 0.0299 0.0429 Uiso 1.0000 H
H54 0.8175 -0.3293 0.0365 0.0353 Uiso 1.0000 H
H62 1.0362 -0.3898 0.2654 0.1098 Uiso 1.0000 H
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C   ' 0.0033 0.0016 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 International_Tables_Vol_IV_Table_2.2B
'Cl  ' 0.1484 0.1585 International_Tables_Vol_IV_Table_2.2B
'P   ' 0.1023 0.0942 International_Tables_Vol_IV_Table_2.2B
'Ru  ' -1.2594 0.8363 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P3 Ru1 P2 . . 98.27(4) yes
P3 Ru1 P1 . . 160.12(4) yes
P2 Ru1 P1 . . 101.08(4) yes
P3 Ru1 Cl2 . . 92.05(3) yes
P2 Ru1 Cl2 . . 93.27(4) yes
P1 Ru1 Cl2 . . 91.36(3) yes
P3 Ru1 Cl1 . . 86.29(3) yes
P2 Ru1 Cl1 . . 107.46(4) yes
P1 Ru1 Cl1 . . 83.63(3) yes
Cl2 Ru1 Cl1 . . 159.24(4) yes
C13 P1 C7 . . 104.73(17) no
C13 P1 C1 . . 94.51(17) no
C7 P1 C1 . . 104.97(18) no
C13 P1 Ru1 . . 126.89(12) no
C7 P1 Ru1 . . 115.31(12) no
C1 P1 Ru1 . . 106.55(13) no
C31 P2 C25 . . 103.05(18) no
C31 P2 C19 . . 101.39(17) no
C25 P2 C19 . . 99.07(17) no
C31 P2 Ru1 . . 116.49(13) no
C25 P2 Ru1 . . 118.48(13) no
C19 P2 Ru1 . . 115.55(13) no
C49 P3 C43 . . 102.95(18) no
C49 P3 C37 . . 103.29(17) no
C43 P3 C37 . . 101.65(17) no
C49 P3 Ru1 . . 100.72(12) no
C43 P3 Ru1 . . 119.46(12) no
C37 P3 Ru1 . . 125.45(13) no
C6 C1 C2 . . 118.3(4) no
C6 C1 P1 . . 120.2(3) no
C2 C1 P1 . . 120.9(3) no
H2 C2 C3 . . 118(3) no
H2 C2 C1 . . 121(3) no
C3 C2 C1 . . 121.0(4) no
H3 C3 C4 . . 120.114 no
H3 C3 C2 . . 120.114 no
C4 C3 C2 . . 119.8(4) no
H4 C4 C5 . . 119.779 no
H4 C4 C3 . . 119.780 no
C5 C4 C3 . . 120.4(4) no
H5 C5 C6 . . 120.302 no
H5 C5 C4 . . 120.302 no
C6 C5 C4 . . 119.4(4) no
H6 C6 C5 . . 119.462 no
H6 C6 C1 . . 119.463 no
C5 C6 C1 . . 121.1(4) no
C12 C7 C8 . . 119.0(4) no
C12 C7 P1 . . 119.2(3) no
C8 C7 P1 . . 121.4(3) no
H8 C8 C9 . . 119.976 no
H8 C8 C7 . . 119.976 no
C9 C8 C7 . . 120.0(4) no
H9 C9 C10 . . 119.728 no
H9 C9 C8 . . 119.727 no
C10 C9 C8 . . 120.5(4) no
H10 C10 C11 . . 120.324 no
H10 C10 C9 . . 120.324 no
C11 C10 C9 . . 119.4(4) no
H11 C11 C12 . . 119.757 no
H11 C11 C10 . . 119.757 no
C12 C11 C10 . . 120.5(4) no
H12 C12 C11 . . 119.712 no
H12 C12 C7 . . 119.712 no
C11 C12 C7 . . 120.6(4) no
C18 C13 C14 . . 119.0(4) no
C18 C13 P1 . . 124.5(3) no
C14 C13 P1 . . 116.0(3) no
H14 C14 C15 . . 119.991 no
H14 C14 C13 . . 119.991 no
C15 C14 C13 . . 120.0(4) no
H15 C15 C16 . . 119.345 no
H15 C15 C14 . . 119.345 no
C16 C15 C14 . . 121.3(4) no
H16 C16 C17 . . 120.599 no
H16 C16 C15 . . 120.599 no
C17 C16 C15 . . 118.8(4) no
H17 C17 C18 . . 119.599 no
H17 C17 C16 . . 119.599 no
C18 C17 C16 . . 120.8(4) no
H18 C18 C13 . . 119.998 no
H18 C18 C17 . . 119.997 no
C13 C18 C17 . . 120.0(4) no
C24 C19 C20 . . 117.7(4) no
C24 C19 P2 . . 121.8(3) no
C20 C19 P2 . . 120.4(3) no
H20 C20 C21 . . 119.976 no
H20 C20 C19 . . 119.976 no
C21 C20 C19 . . 120.0(4) no
H21 C21 C22 . . 119.544 no
H21 C21 C20 . . 119.544 no
C22 C21 C20 . . 120.9(4) no
H22 C22 C23 . . 120.058 no
H22 C22 C21 . . 120.057 no
C23 C22 C21 . . 119.9(4) no
H23 C23 C24 . . 119.833 no
H23 C23 C22 . . 119.833 no
C24 C23 C22 . . 120.3(4) no
H24 C24 C23 . . 119.469 no
H24 C24 C19 . . 119.469 no
C23 C24 C19 . . 121.1(4) no
C30 C25 C26 . . 118.2(4) no
C30 C25 P2 . . 123.1(3) no
C26 C25 P2 . . 118.1(3) no
H26 C26 C27 . . 119.394 no
H26 C26 C25 . . 119.394 no
C27 C26 C25 . . 121.2(4) no
H27 C27 C28 . . 120.112 no
H27 C27 C26 . . 120.111 no
C28 C27 C26 . . 119.8(4) no
H28 C28 C29 . . 120.056 no
H28 C28 C27 . . 120.055 no
C29 C28 C27 . . 119.9(4) no
H29 C29 C30 . . 119.791 no
H29 C29 C28 . . 119.791 no
C30 C29 C28 . . 120.4(4) no
H30 C30 C29 . . 119.774 no
H30 C30 C25 . . 119.774 no
C29 C30 C25 . . 120.5(4) no
C36 C31 C32 . . 118.0(4) no
C36 C31 P2 . . 121.4(3) no
C32 C31 P2 . . 120.6(3) no
H32 C32 C33 . . 119.615 no
H32 C32 C31 . . 119.615 no
C33 C32 C31 . . 120.8(4) no
H33 C33 C34 . . 119.781 no
H33 C33 C32 . . 119.781 no
C34 C33 C32 . . 120.4(4) no
H34 C34 C35 . . 120.145 no
H34 C34 C33 . . 120.145 no
C35 C34 C33 . . 119.7(4) no
H35 C35 C36 . . 120.082 no
H35 C35 C34 . . 120.082 no
C36 C35 C34 . . 119.8(4) no
H36 C36 C35 . . 119.419 no
H36 C36 C31 . . 119.419 no
C35 C36 C31 . . 121.2(4) no
C42 C37 C38 . . 117.6(4) no
C42 C37 P3 . . 121.6(3) no
C38 C37 P3 . . 120.7(3) no
H38 C38 C39 . . 119.586 no
H38 C38 C37 . . 119.586 no
C39 C38 C37 . . 120.8(4) no
H39 C39 C40 . . 119.367 no
H39 C39 C38 . . 119.366 no
C40 C39 C38 . . 121.3(4) no
H40 C40 C41 . . 120.771 no
H40 C40 C39 . . 120.770 no
C41 C40 C39 . . 118.5(4) no
H41 C41 C42 . . 119.433 no
H41 C41 C40 . . 119.433 no
C42 C41 C40 . . 121.1(4) no
H42 C42 C41 . . 119.752 no
H42 C42 C37 . . 119.752 no
C41 C42 C37 . . 120.5(4) no
C48 C43 C44 . . 117.9(3) no
C48 C43 P3 . . 121.8(3) no
C44 C43 P3 . . 120.1(3) no
H44 C44 C45 . . 119.480 no
H44 C44 C43 . . 119.479 no
C45 C44 C43 . . 121.0(4) no
H45 C45 C46 . . 119.991 no
H45 C45 C44 . . 119.991 no
C46 C45 C44 . . 120.0(4) no
H46 C46 C47 . . 120.138 no
H46 C46 C45 . . 120.138 no
C47 C46 C45 . . 119.7(4) no
H47 C47 C48 . . 119.636 no
H47 C47 C46 . . 119.637 no
C48 C47 C46 . . 120.7(4) no
H48 C48 C47 . . 119.733 no
H48 C48 C43 . . 119.733 no
C47 C48 C43 . . 120.5(4) no
C54 C49 C50 . . 118.9(4) no
C54 C49 P3 . . 121.3(3) no
C50 C49 P3 . . 119.6(3) no
H50 C50 C51 . . 121(3) no
H50 C50 C49 . . 118(3) no
C51 C50 C49 . . 120.2(4) no
H51 C51 C52 . . 119.539 no
H51 C51 C50 . . 119.539 no
C52 C51 C50 . . 120.9(4) no
H52 C52 C53 . . 120.460 no
H52 C52 C51 . . 120.460 no
C53 C52 C51 . . 119.1(4) no
H53 C53 C54 . . 119.943 no
H53 C53 C52 . . 119.944 no
C54 C53 C52 . . 120.1(4) no
H54 C54 C49 . . 119.615 no
H54 C54 C53 . . 119.615 no
C49 C54 C53 . . 120.8(4) no
H62 C62 Cl61 . 5_755 109.069 no
H62 C62 Cl61 . . 109.070 no
Cl61 C62 Cl61 5_755 . 111.1(6) no
H62 C62 H62 . 5_755 109.463 no
Cl61 C62 H62 5_755 5_755 109.070 no
Cl61 C62 H62 . 5_755 109.069 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 P3 . 2.3557(9) yes
Ru1 P2 . 2.2118(10) yes
Ru1 P1 . 2.4334(9) yes
Ru1 Cl2 . 2.3732(9) yes
Ru1 Cl1 . 2.3916(9) yes
P1 C13 . 1.853(4) no
P1 C7 . 1.834(4) no
P1 C1 . 1.835(4) no
P2 C31 . 1.836(4) no
P2 C25 . 1.839(4) no
P2 C19 . 1.834(4) no
P3 C49 . 1.850(4) no
P3 C43 . 1.829(4) no
P3 C37 . 1.845(4) no
C1 C6 . 1.401(5) no
C1 C2 . 1.384(6) no
C2 H2 . 0.94(4) yes
C2 C3 . 1.389(6) no
C3 H3 . 1.000 no
C3 C4 . 1.379(6) no
C4 H4 . 1.000 no
C4 C5 . 1.387(6) no
C5 H5 . 1.000 no
C5 C6 . 1.383(6) no
C6 H6 . 1.000 no
C7 C12 . 1.396(6) no
C7 C8 . 1.389(6) no
C8 H8 . 1.000 no
C8 C9 . 1.393(6) no
C9 H9 . 1.000 no
C9 C10 . 1.390(7) no
C10 H10 . 1.000 no
C10 C11 . 1.380(7) no
C11 H11 . 1.000 no
C11 C12 . 1.385(6) no
C12 H12 . 1.000 no
C13 C18 . 1.381(5) no
C13 C14 . 1.401(5) no
C14 H14 . 1.000 no
C14 C15 . 1.384(6) no
C15 H15 . 1.000 no
C15 C16 . 1.379(7) no
C16 H16 . 1.000 no
C16 C17 . 1.379(7) no
C17 H17 . 1.000 no
C17 C18 . 1.405(6) no
C18 H18 . 1.000 no
C19 C24 . 1.409(6) no
C19 C20 . 1.399(6) no
C20 H20 . 1.000 no
C20 C21 . 1.392(6) no
C21 H21 . 1.000 no
C21 C22 . 1.374(7) no
C22 H22 . 1.000 no
C22 C23 . 1.370(7) no
C23 H23 . 1.000 no
C23 C24 . 1.380(6) no
C24 H24 . 1.000 no
C25 C30 . 1.399(5) no
C25 C26 . 1.389(6) no
C26 H26 . 1.000 no
C26 C27 . 1.387(6) no
C27 H27 . 1.000 no
C27 C28 . 1.382(7) no
C28 H28 . 1.000 no
C28 C29 . 1.381(7) no
C29 H29 . 1.000 no
C29 C30 . 1.385(6) no
C30 H30 . 1.000 no
C31 C36 . 1.395(6) no
C31 C32 . 1.396(6) no
C32 H32 . 1.000 no
C32 C33 . 1.381(6) no
C33 H33 . 1.000 no
C33 C34 . 1.380(7) no
C34 H34 . 1.000 no
C34 C35 . 1.387(7) no
C35 H35 . 1.000 no
C35 C36 . 1.383(6) no
C36 H36 . 1.000 no
C37 C42 . 1.395(6) no
C37 C38 . 1.391(6) no
C38 H38 . 1.000 no
C38 C39 . 1.387(6) no
C39 H39 . 1.000 no
C39 C40 . 1.361(6) no
C40 H40 . 1.000 no
C40 C41 . 1.387(7) no
C41 H41 . 1.000 no
C41 C42 . 1.380(6) no
C42 H42 . 1.000 no
C43 C48 . 1.399(6) no
C43 C44 . 1.398(5) no
C44 H44 . 1.000 no
C44 C45 . 1.395(5) no
C45 H45 . 1.000 no
C45 C46 . 1.375(6) no
C46 H46 . 1.000 no
C46 C47 . 1.383(7) no
C47 H47 . 1.000 no
C47 C48 . 1.386(6) no
C48 H48 . 1.000 no
C49 C54 . 1.382(6) no
C49 C50 . 1.398(6) no
C50 H50 . 0.96(5) yes
C50 C51 . 1.384(6) no
C51 H51 . 1.000 no
C51 C52 . 1.387(7) no
C52 H52 . 1.000 no
C52 C53 . 1.388(7) no
C53 H53 . 1.000 no
C53 C54 . 1.396(6) no
C54 H54 . 1.000 no
Cl61 C62 . 1.738(6) no
C62 H62 . 1.000 no
C62 H62 5_755 1.000 no
