# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lgr148abs
_database_code_depnum_ccdc_archive 'CCDC 1434226'
_audit_update_record             
;
2015-10-29 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;

_audit_creation_date             2013-02-01T11:25:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C66 H111 Cl6 O3 P3 Ru3'
_chemical_formula_sum            'C66 H111 Cl6 O3 P3 Ru3'
_chemical_formula_weight         1561.37
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6622(2)
_cell_length_b                   17.9372(4)
_cell_length_c                   19.9486(3)
_cell_angle_alpha                94.962(1)
_cell_angle_beta                 103.272(1)
_cell_angle_gamma                98.0424(7)
_cell_volume                     3648.80(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    65816
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      27.49
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1620
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_T_max  0.913

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'Omega + Phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.091
_diffrn_reflns_number            65816
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             16676
_reflns_number_gt                10903
_reflns_threshold_expression     >2σ(I)
_diffrn_reflns_reduction_process 
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0641P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         16671
_refine_ls_number_parameters     742
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1103
_refine_ls_wR_factor_gt          0.1263
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.321
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.095

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3648(4) 0.1539(2) 0.3701(2) 0.0495(9) Uani 1 1 d . . . . .
H1 H 0.2993 0.1733 0.3409 0.059 Uiso 1 1 calc R . . . .
C2 C 0.3337(4) 0.1104(2) 0.4213(2) 0.0581(11) Uani 1 1 d . . . . .
C3 C 0.4367(4) 0.0812(2) 0.4641(3) 0.0654(13) Uani 1 1 d . . . . .
H3 H 0.4188 0.0519 0.4981 0.079 Uiso 1 1 calc R . . . .
C4 C 0.5630(4) 0.0954(2) 0.4562(2) 0.0631(12) Uani 1 1 d . . . . .
H4 H 0.6282 0.0749 0.4846 0.076 Uiso 1 1 calc R . . . .
C5 C 0.5956(4) 0.1407(2) 0.4055(2) 0.0475(9) Uani 1 1 d . . . . .
C6 C 0.4947(4) 0.1685(2) 0.36228(18) 0.0434(9) Uani 1 1 d . . . . .
H6 H 0.5129 0.1971 0.3279 0.052 Uiso 1 1 calc R . . . .
C7 C 0.1961(4) 0.0959(3) 0.4299(3) 0.0846(16) Uani 1 1 d . . . . .
H7A H 0.1957 0.1130 0.4768 0.127 Uiso 1 1 calc GR . . . .
H7B H 0.1628 0.0425 0.4198 0.127 Uiso 1 1 calc GR . . . .
H7C H 0.1421 0.1229 0.3986 0.127 Uiso 1 1 calc GR . . . .
C8 C 0.7343(4) 0.1590(3) 0.3965(2) 0.0618(11) Uani 1 1 d . . . . .
H8 H 0.7637 0.2138 0.4085 0.074 Uiso 1 1 calc R . . . .
C9 C 0.8305(6) 0.1184(5) 0.4438(4) 0.140(3) Uani 1 1 d . . . . .
H9A H 0.8437 0.1399 0.4911 0.210 Uiso 1 1 calc GR . . . .
H9B H 0.9124 0.1246 0.4309 0.210 Uiso 1 1 calc GR . . . .
H9C H 0.7955 0.0654 0.4389 0.210 Uiso 1 1 calc GR . . . .
C10 C 0.7358(6) 0.1387(4) 0.3219(3) 0.113(2) Uani 1 1 d . . . . .
H10A H 0.7112 0.0848 0.3096 0.170 Uiso 1 1 calc GR . . . .
H10B H 0.8220 0.1543 0.3159 0.170 Uiso 1 1 calc GR . . . .
H10C H 0.6750 0.1640 0.2926 0.170 Uiso 1 1 calc GR . . . .
C11 C 0.4760(3) 0.3662(2) 0.38314(19) 0.0415(8) Uani 1 1 d . . . . .
H11 H 0.4270 0.3320 0.3416 0.050 Uiso 1 1 calc R . . . .
C12 C 0.6210(4) 0.3700(2) 0.3860(2) 0.0504(10) Uani 1 1 d . . . . .
H12A H 0.6719 0.4048 0.4261 0.060 Uiso 1 1 calc R . . . .
H12B H 0.6447 0.3202 0.3917 0.060 Uiso 1 1 calc R . . . .
C13 C 0.6542(5) 0.3959(3) 0.3212(2) 0.0637(12) Uani 1 1 d . . . . .
H13A H 0.7471 0.3981 0.3251 0.076 Uiso 1 1 calc R . . . .
H13B H 0.6075 0.3596 0.2814 0.076 Uiso 1 1 calc R . . . .
C14 C 0.6181(4) 0.4724(3) 0.3104(3) 0.0731(14) Uani 1 1 d . . . . .
H14A H 0.6333 0.4859 0.2665 0.088 Uiso 1 1 calc R . . . .
H14B H 0.6737 0.5098 0.3470 0.088 Uiso 1 1 calc R . . . .
C15 C 0.4753(5) 0.4744(3) 0.3102(3) 0.0861(17) Uani 1 1 d . . . . .
H15A H 0.4589 0.5262 0.3086 0.103 Uiso 1 1 calc R . . . .
H15B H 0.4195 0.4438 0.2689 0.103 Uiso 1 1 calc R . . . .
C16 C 0.4405(4) 0.4450(2) 0.3740(3) 0.0650(13) Uani 1 1 d . . . . .
H16A H 0.3475 0.4428 0.3697 0.078 Uiso 1 1 calc R . . . .
H16B H 0.4866 0.4800 0.4149 0.078 Uiso 1 1 calc R . . . .
C17 C 0.2687(4) 0.3341(3) 0.4592(2) 0.0604(12) Uani 1 1 d . . . . .
H17 H 0.2460 0.2920 0.4848 0.072 Uiso 1 1 calc R . . . .
C18 C 0.1706(4) 0.3110(3) 0.3906(2) 0.0605(11) Uani 1 1 d . . . . .
H18A H 0.1775 0.2600 0.3728 0.073 Uiso 1 1 calc R . . . .
H18B H 0.1911 0.3448 0.3578 0.073 Uiso 1 1 calc R . . . .
C19 C 0.0306(5) 0.3128(4) 0.3959(3) 0.102(2) Uani 1 1 d . . . . .
H19A H -0.0227 0.3140 0.3497 0.122 Uiso 1 1 calc R . . . .
H19B H -0.0012 0.2658 0.4117 0.122 Uiso 1 1 calc R . . . .
C20 C 0.0105(6) 0.3738(5) 0.4402(4) 0.118(2) Uani 1 1 d . . . . .
H20A H -0.0748 0.3608 0.4495 0.142 Uiso 1 1 calc R . . . .
H20B H 0.0085 0.4180 0.4155 0.142 Uiso 1 1 calc R . . . .
C21 C 0.1073(6) 0.3949(4) 0.5069(3) 0.108(2) Uani 1 1 d . . . . .
H21A H 0.0890 0.3587 0.5383 0.129 Uiso 1 1 calc R . . . .
H21B H 0.0972 0.4443 0.5269 0.129 Uiso 1 1 calc R . . . .
C22 C 0.2485(5) 0.3978(4) 0.5026(3) 0.122(3) Uani 1 1 d . . . . .
H22A H 0.2760 0.4442 0.4846 0.146 Uiso 1 1 calc R . . . .
H22B H 0.3032 0.3994 0.5490 0.146 Uiso 1 1 calc R . . . .
C23 C 0.0363(4) 0.1341(2) 0.02061(18) 0.0509(10) Uani 1 1 d . . . . .
H23 H -0.0242 0.1599 -0.0050 0.061 Uiso 1 1 calc R . . . .
C24 C -0.0055(4) 0.0801(2) 0.0618(2) 0.0536(10) Uani 1 1 d . . . . .
C25 C 0.0905(4) 0.0397(2) 0.0971(2) 0.0566(11) Uani 1 1 d . . . . .
H25 H 0.0654 0.0021 0.1229 0.068 Uiso 1 1 calc R . . . .
C26 C 0.2179(4) 0.0545(2) 0.0942(2) 0.0553(10) Uani 1 1 d . . . . .
H26 H 0.2771 0.0264 0.1176 0.066 Uiso 1 1 calc R . . . .
C27 C 0.2626(4) 0.1122(2) 0.05602(19) 0.0453(9) Uani 1 1 d . . . . .
C28 C 0.1678(4) 0.1496(2) 0.01773(18) 0.0466(9) Uani 1 1 d . . . . .
H28 H 0.1926 0.1852 -0.0100 0.056 Uiso 1 1 calc R . . . .
C29 C -0.1434(4) 0.0649(3) 0.0689(3) 0.0844(17) Uani 1 1 d . . . . .
H29A H -0.1952 0.0954 0.0403 0.127 Uiso 1 1 calc GR . . . .
H29B H -0.1448 0.0774 0.1164 0.127 Uiso 1 1 calc GR . . . .
H29C H -0.1787 0.0122 0.0543 0.127 Uiso 1 1 calc GR . . . .
C30 C 0.4041(4) 0.1303(3) 0.0525(3) 0.0638(12) Uani 1 1 d . . . . .
H30 H 0.4317 0.1852 0.0652 0.077 Uiso 1 1 calc R . . . .
C31 C 0.4983(5) 0.0906(4) 0.1038(4) 0.113(2) Uani 1 1 d . . . . .
H31A H 0.4975 0.1079 0.1506 0.170 Uiso 1 1 calc GR . . . .
H31B H 0.5852 0.1026 0.0977 0.170 Uiso 1 1 calc GR . . . .
H31C H 0.4702 0.0366 0.0949 0.170 Uiso 1 1 calc GR . . . .
C32 C 0.4142(6) 0.1121(4) -0.0214(3) 0.114(2) Uani 1 1 d . . . . .
H32A H 0.3924 0.0583 -0.0348 0.171 Uiso 1 1 calc GR . . . .
H32B H 0.5019 0.1293 -0.0245 0.171 Uiso 1 1 calc GR . . . .
H32C H 0.3548 0.1372 -0.0518 0.171 Uiso 1 1 calc GR . . . .
C33 C 0.1611(4) 0.3451(3) 0.0668(3) 0.0671(12) Uani 1 1 d . U . . .
H33 H 0.1138 0.3188 0.0210 0.081 Uiso 1 1 calc R . . . .
C34 C 0.3041(4) 0.3479(3) 0.0706(3) 0.0774(14) Uani 1 1 d . U . . .
H34A H 0.3240 0.2968 0.0679 0.093 Uiso 1 1 calc R . . . .
H34B H 0.3553 0.3755 0.1146 0.093 Uiso 1 1 calc R . . . .
C35 C 0.3404(6) 0.3877(4) 0.0099(4) 0.1053(18) Uani 1 1 d . U . . .
H35A H 0.4330 0.3896 0.0131 0.126 Uiso 1 1 calc R . . . .
H35B H 0.2927 0.3582 -0.0338 0.126 Uiso 1 1 calc R . . . .
C36 C 0.3114(6) 0.4617(4) 0.0108(4) 0.120(2) Uani 1 1 d . U . . .
H36A H 0.3321 0.4836 -0.0289 0.144 Uiso 1 1 calc R . . . .
H36B H 0.3654 0.4926 0.0524 0.144 Uiso 1 1 calc R . . . .
C37 C 0.1671(6) 0.4629(4) 0.0088(4) 0.123(2) Uani 1 1 d . U . . .
H37A H 0.1130 0.4366 -0.0351 0.148 Uiso 1 1 calc R . . . .
H37B H 0.1517 0.5150 0.0124 0.148 Uiso 1 1 calc R . . . .
C38 C 0.1294(5) 0.4239(3) 0.0695(4) 0.0964(17) Uani 1 1 d . U . . .
H38A H 0.1771 0.4530 0.1134 0.116 Uiso 1 1 calc R . . . .
H38B H 0.0367 0.4220 0.0661 0.116 Uiso 1 1 calc R . . . .
C39 C -0.0619(4) 0.2958(3) 0.1254(2) 0.0677(12) Uani 1 1 d . U . . .
H39 H -0.0928 0.2506 0.1450 0.081 Uiso 1 1 calc R . . . .
C40 C -0.1494(4) 0.2840(4) 0.0545(3) 0.0867(15) Uani 1 1 d . U . . .
H40A H -0.1393 0.2370 0.0300 0.104 Uiso 1 1 calc R . . . .
H40B H -0.1253 0.3252 0.0290 0.104 Uiso 1 1 calc R . . . .
C41 C -0.2938(6) 0.2807(6) 0.0579(4) 0.145(2) Uani 1 1 d . U . . .
H41A H -0.3452 0.2856 0.0120 0.174 Uiso 1 1 calc R . . . .
H41B H -0.3246 0.2310 0.0692 0.174 Uiso 1 1 calc R . . . .
C42 C -0.3180(7) 0.3353(6) 0.1052(5) 0.161(3) Uani 1 1 d . U . . .
H42A H -0.4090 0.3244 0.1065 0.193 Uiso 1 1 calc R . . . .
H42B H -0.3034 0.3846 0.0892 0.193 Uiso 1 1 calc R . . . .
C43 C -0.2394(7) 0.3388(6) 0.1730(5) 0.160(3) Uani 1 1 d . U . . .
H43A H -0.2575 0.2911 0.1912 0.192 Uiso 1 1 calc R . . . .
H43B H -0.2583 0.3788 0.2031 0.192 Uiso 1 1 calc R . . . .
C44 C -0.0863(7) 0.3555(5) 0.1705(4) 0.148(3) Uani 1 1 d . U . . .
H44A H -0.0675 0.4039 0.1534 0.177 Uiso 1 1 calc R . . . .
H44B H -0.0305 0.3578 0.2167 0.177 Uiso 1 1 calc R . . . .
C45 C -0.2943(4) 0.1369(2) -0.33103(18) 0.0475(9) Uani 1 1 d . . . . .
H45 H -0.3500 0.1691 -0.3503 0.057 Uiso 1 1 calc R . . . .
C46 C -0.3428(4) 0.0762(2) -0.2988(2) 0.0496(9) Uani 1 1 d . . . . .
C47 C -0.2530(4) 0.0273(2) -0.2725(2) 0.0535(10) Uani 1 1 d . . . . .
H47 H -0.2827 -0.0143 -0.2523 0.064 Uiso 1 1 calc R . . . .
C48 C -0.1262(4) 0.0392(2) -0.2759(2) 0.0548(11) Uani 1 1 d . . . . .
H48 H -0.0721 0.0053 -0.2587 0.066 Uiso 1 1 calc R . . . .
C49 C -0.0746(4) 0.1023(2) -0.30501(19) 0.0479(9) Uani 1 1 d . . . . .
C50 C -0.1621(4) 0.1496(2) -0.33452(18) 0.0467(9) Uani 1 1 d . . . . .
H50 H -0.1325 0.1897 -0.3566 0.056 Uiso 1 1 calc R . . . .
C51 C -0.4823(4) 0.0635(3) -0.2938(3) 0.0779(15) Uani 1 1 d . . . . .
H51A H -0.5205 0.1077 -0.3047 0.117 Uiso 1 1 calc GR . . . .
H51B H -0.4855 0.0542 -0.2475 0.117 Uiso 1 1 calc GR . . . .
H51C H -0.5301 0.0205 -0.3260 0.117 Uiso 1 1 calc GR . . . .
C52 C 0.0674(4) 0.1188(3) -0.3080(2) 0.0691(13) Uani 1 1 d . . . . .
H52 H 0.1019 0.1711 -0.2866 0.083 Uiso 1 1 calc R . . . .
C53 C 0.1542(6) 0.0660(4) -0.2666(4) 0.131(3) Uani 1 1 d . . . . .
H53A H 0.1455 0.0694 -0.2196 0.196 Uiso 1 1 calc GR . . . .
H53B H 0.2439 0.0819 -0.2667 0.196 Uiso 1 1 calc GR . . . .
H53C H 0.1262 0.0145 -0.2881 0.196 Uiso 1 1 calc GR . . . .
C54 C 0.0812(6) 0.1134(5) -0.3813(3) 0.133(3) Uani 1 1 d . . . . .
H54A H 0.0491 0.0625 -0.4035 0.199 Uiso 1 1 calc GR . . . .
H54B H 0.1716 0.1268 -0.3813 0.199 Uiso 1 1 calc GR . . . .
H54C H 0.0317 0.1476 -0.4061 0.199 Uiso 1 1 calc GR . . . .
C55 C -0.1399(4) 0.3379(2) -0.2571(2) 0.0460(9) Uani 1 1 d . . . . .
H55 H -0.1916 0.3188 -0.3043 0.055 Uiso 1 1 calc R . . . .
C56 C 0.0032(4) 0.3348(2) -0.2566(2) 0.0571(11) Uani 1 1 d . . . . .
H56A H 0.0584 0.3550 -0.2110 0.068 Uiso 1 1 calc R . . . .
H56B H 0.0143 0.2825 -0.2662 0.068 Uiso 1 1 calc R . . . .
C57 C 0.0443(5) 0.3811(3) -0.3113(3) 0.0789(15) Uani 1 1 d . . . . .
H57A H 0.1352 0.3791 -0.3101 0.095 Uiso 1 1 calc R . . . .
H57B H -0.0079 0.3592 -0.3570 0.095 Uiso 1 1 calc R . . . .
C58 C 0.0267(5) 0.4615(3) -0.2981(4) 0.0939(19) Uani 1 1 d . . . . .
H58A H 0.0508 0.4894 -0.3340 0.113 Uiso 1 1 calc R . . . .
H58B H 0.0839 0.4844 -0.2539 0.113 Uiso 1 1 calc R . . . .
C59 C -0.1138(5) 0.4667(3) -0.2973(3) 0.0868(17) Uani 1 1 d . . . . .
H59A H -0.1702 0.4486 -0.3430 0.104 Uiso 1 1 calc R . . . .
H59B H -0.1217 0.5193 -0.2860 0.104 Uiso 1 1 calc R . . . .
C60 C -0.1571(5) 0.4191(3) -0.2437(3) 0.0698(13) Uani 1 1 d . . . . .
H60A H -0.1061 0.4404 -0.1976 0.084 Uiso 1 1 calc R . . . .
H60B H -0.2482 0.4212 -0.2455 0.084 Uiso 1 1 calc R . . . .
C61 C -0.3565(4) 0.2891(3) -0.1920(2) 0.0612(11) Uani 1 1 d . U . . .
H61 H -0.3897 0.2421 -0.1756 0.073 Uiso 1 1 calc R . . . .
C62 C -0.4523(4) 0.2877(4) -0.2585(3) 0.0814(15) Uani 1 1 d . U . . .
H62A H -0.4524 0.2426 -0.2889 0.098 Uiso 1 1 calc R . . . .
H62B H -0.4272 0.3316 -0.2806 0.098 Uiso 1 1 calc R . . . .
C63 C -0.5916(6) 0.2884(5) -0.2478(4) 0.128(2) Uani 1 1 d . U . . .
H63A H -0.6454 0.3017 -0.2898 0.154 Uiso 1 1 calc R . . . .
H63B H -0.6277 0.2372 -0.2423 0.154 Uiso 1 1 calc R . . . .
C64 C -0.6025(6) 0.3362(5) -0.1929(4) 0.143(2) Uani 1 1 d . U . . .
H64A H -0.6895 0.3231 -0.1858 0.172 Uiso 1 1 calc R . . . .
H64B H -0.5940 0.3875 -0.2051 0.172 Uiso 1 1 calc R . . . .
C65 C -0.5062(6) 0.3354(5) -0.1262(3) 0.140(2) Uani 1 1 d . U . . .
H65A H -0.5249 0.2877 -0.1081 0.168 Uiso 1 1 calc R . . . .
H65B H -0.5128 0.3761 -0.0925 0.168 Uiso 1 1 calc R . . . .
C66 C -0.3628(6) 0.3457(5) -0.1378(3) 0.124(2) Uani 1 1 d . U . . .
H66A H -0.3400 0.3959 -0.1504 0.149 Uiso 1 1 calc R . . . .
H66B H -0.3008 0.3406 -0.0951 0.149 Uiso 1 1 calc R . . . .
O1 O 0.5206(3) 0.38567(16) 0.52280(14) 0.0586(7) Uani 1 1 d . . . . .
H1A H 0.5801 0.3670 0.5454 0.088 Uiso 1 1 calc GR . . . .
O2 O 0.1822(3) 0.33679(17) 0.20444(15) 0.0659(8) Uani 1 1 d . . . . .
H2 H 0.2452 0.3180 0.2229 0.099 Uiso 1 1 calc GR . . . .
O3 O -0.1046(3) 0.30902(17) -0.12373(14) 0.0629(8) Uani 1 1 d . . . . .
H3A H -0.0525 0.2809 -0.1098 0.094 Uiso 1 1 calc GR . . . .
P1 P 0.43790(9) 0.32543(5) 0.45866(5) 0.0367(2) Uani 1 1 d . . . . .
P2 P 0.10935(9) 0.28765(5) 0.13150(5) 0.0370(2) Uani 1 1 d . . . . .
P3 P -0.19473(9) 0.27314(5) -0.19919(4) 0.0364(2) Uani 1 1 d . . . . .
Cl1 Cl 0.70138(10) 0.27062(6) 0.54103(5) 0.0577(3) Uani 1 1 d . . . . .
Cl2 Cl 0.40992(11) 0.21507(8) 0.57252(5) 0.0676(3) Uani 1 1 d . . . . .
Cl3 Cl 0.36551(9) 0.22242(6) 0.20362(5) 0.0563(3) Uani 1 1 d . . . . .
Cl4 Cl 0.07321(10) 0.15490(6) 0.22887(5) 0.0533(2) Uani 1 1 d . . . . .
Cl5 Cl 0.04204(10) 0.18237(7) -0.14539(5) 0.0616(3) Uani 1 1 d . . . . .
Cl6 Cl -0.25655(11) 0.12651(6) -0.12615(5) 0.0548(3) Uani 1 1 d . . . . .
Ru1 Ru 0.49158(3) 0.20446(2) 0.47046(2) 0.03631(9) Uani 1 1 d . . . . .
Ru2 Ru 0.15657(3) 0.16460(2) 0.12635(2) 0.03573(9) Uani 1 1 d . . . . .
Ru3 Ru -0.17124(3) 0.14678(2) -0.22603(2) 0.03632(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 H1 0.9300 . ?
C1 C2 1.409(6) . ?
C1 C6 1.419(5) . ?
C1 Ru1 2.182(4) . ?
C2 C3 1.421(6) . ?
C2 C7 1.505(6) . ?
C2 Ru1 2.192(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(6) . ?
C3 Ru1 2.192(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.425(6) . ?
C4 Ru1 2.216(4) . ?
C5 C6 1.396(5) . ?
C5 C8 1.525(5) . ?
C5 Ru1 2.230(4) . ?
C6 H6 0.9300 . ?
C6 Ru1 2.207(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8 0.9800 . ?
C8 C9 1.534(7) . ?
C8 C10 1.505(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11 0.9800 . ?
C11 C12 1.526(5) . ?
C11 C16 1.528(5) . ?
C11 P1 1.833(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.512(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.497(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.527(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.521(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17 0.9800 . ?
C17 C18 1.503(6) . ?
C17 C22 1.444(7) . ?
C17 P1 1.834(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.525(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.417(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.467(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.521(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23 0.9300 . ?
C23 C24 1.413(6) . ?
C23 C28 1.407(5) . ?
C23 Ru2 2.181(4) . ?
C24 C25 1.426(6) . ?
C24 C29 1.499(6) . ?
C24 Ru2 2.202(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.363(6) . ?
C25 Ru2 2.236(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.429(5) . ?
C26 Ru2 2.252(4) . ?
C27 C28 1.407(5) . ?
C27 C30 1.517(6) . ?
C27 Ru2 2.220(4) . ?
C28 H28 0.9300 . ?
C28 Ru2 2.193(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30 0.9800 . ?
C30 C31 1.556(7) . ?
C30 C32 1.514(7) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33 0.9800 . ?
C33 C34 1.503(6) . ?
C33 C38 1.497(6) . ?
C33 P2 1.851(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.553(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.404(8) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.532(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.553(7) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39 0.9800 . ?
C39 C40 1.485(6) . ?
C39 C44 1.429(8) . ?
C39 P2 1.829(4) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.549(8) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.393(11) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.409(10) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.630(9) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45 0.9300 . ?
C45 C46 1.408(5) . ?
C45 C50 1.415(5) . ?
C45 Ru3 2.179(3) . ?
C46 C47 1.430(5) . ?
C46 C51 1.500(5) . ?
C46 Ru3 2.207(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.356(6) . ?
C47 Ru3 2.231(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.417(6) . ?
C48 Ru3 2.256(4) . ?
C49 C50 1.412(5) . ?
C49 C52 1.517(6) . ?
C49 Ru3 2.222(4) . ?
C50 H50 0.9300 . ?
C50 Ru3 2.193(3) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52 0.9800 . ?
C52 C53 1.570(7) . ?
C52 C54 1.501(7) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55 0.9800 . ?
C55 C56 1.532(5) . ?
C55 C60 1.502(6) . ?
C55 P3 1.839(4) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C57 1.532(6) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.489(8) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.517(7) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.536(6) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 H61 0.9800 . ?
C61 C62 1.473(6) . ?
C61 C66 1.438(7) . ?
C61 P3 1.823(4) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.549(7) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.369(9) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C65 1.484(8) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.585(8) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
O1 H1A 0.8200 . ?
O1 P1 1.600(3) . ?
O2 H2 0.8200 . ?
O2 P2 1.602(3) . ?
O3 H3A 0.8200 . ?
O3 P3 1.612(3) . ?
P1 Ru1 2.3379(9) . ?
P2 Ru2 2.3304(9) . ?
P3 Ru3 2.3445(10) . ?
Cl1 Ru1 2.4323(10) . ?
Cl2 Ru1 2.3943(10) . ?
Cl3 Ru2 2.4320(10) . ?
Cl4 Ru2 2.4198(9) . ?
Cl5 Ru3 2.4296(10) . ?
Cl6 Ru3 2.4072(9) . ?

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
C2 C1 H1 119.5 . . ?
C2 C1 C6 121.0(4) . . ?
C2 C1 Ru1 71.6(2) . . ?
C6 C1 H1 119.5 . . ?
C6 C1 Ru1 72.1(2) . . ?
Ru1 C1 H1 129.3 . . ?
C1 C2 C3 117.5(4) . . ?
C1 C2 C7 120.8(4) . . ?
C1 C2 Ru1 70.8(2) . . ?
C3 C2 C7 121.7(4) . . ?
C3 C2 Ru1 71.1(2) . . ?
C7 C2 Ru1 128.9(3) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 Ru1 71.1(2) . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.4 . . ?
C4 C3 Ru1 72.7(2) . . ?
Ru1 C3 H3 129.4 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(4) . . ?
C3 C4 Ru1 70.8(2) . . ?
C5 C4 H4 119.3 . . ?
C5 C4 Ru1 71.9(2) . . ?
Ru1 C4 H4 130.9 . . ?
C4 C5 C8 122.8(4) . . ?
C4 C5 Ru1 70.8(2) . . ?
C6 C5 C4 117.8(4) . . ?
C6 C5 C8 119.4(3) . . ?
C6 C5 Ru1 70.8(2) . . ?
C8 C5 Ru1 130.1(3) . . ?
C1 C6 H6 119.5 . . ?
C1 C6 Ru1 70.2(2) . . ?
C5 C6 C1 121.0(3) . . ?
C5 C6 H6 119.5 . . ?
C5 C6 Ru1 72.6(2) . . ?
Ru1 C6 H6 130.4 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8 108.1 . . ?
C5 C8 C9 112.5(4) . . ?
C9 C8 H8 108.1 . . ?
C10 C8 C5 110.1(4) . . ?
C10 C8 H8 108.1 . . ?
C10 C8 C9 110.0(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11 107.6 . . ?
C12 C11 C16 108.5(3) . . ?
C12 C11 P1 110.1(2) . . ?
C16 C11 H11 107.6 . . ?
C16 C11 P1 115.3(3) . . ?
P1 C11 H11 107.6 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 C11 111.9(3) . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 C12 110.8(4) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C13 C14 C15 112.0(4) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 C14 112.0(4) . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C11 C16 H16A 109.3 . . ?
C11 C16 H16B 109.3 . . ?
C15 C16 C11 111.7(4) . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 H17 101.1 . . ?
C18 C17 P1 115.4(3) . . ?
C22 C17 H17 101.1 . . ?
C22 C17 C18 116.6(4) . . ?
C22 C17 P1 117.3(4) . . ?
P1 C17 H17 101.1 . . ?
C17 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C17 C18 C19 112.7(4) . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
C18 C19 H19A 108.1 . . ?
C18 C19 H19B 108.1 . . ?
H19A C19 H19B 107.3 . . ?
C20 C19 C18 116.8(5) . . ?
C20 C19 H19A 108.1 . . ?
C20 C19 H19B 108.1 . . ?
C19 C20 H20A 108.2 . . ?
C19 C20 H20B 108.2 . . ?
C19 C20 C21 116.4(5) . . ?
H20A C20 H20B 107.4 . . ?
C21 C20 H20A 108.2 . . ?
C21 C20 H20B 108.2 . . ?
C20 C21 H21A 108.6 . . ?
C20 C21 H21B 108.6 . . ?
C20 C21 C22 114.6(5) . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C17 C22 C21 113.6(5) . . ?
C17 C22 H22A 108.9 . . ?
C17 C22 H22B 108.9 . . ?
C21 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C24 C23 H23 119.4 . . ?
C24 C23 Ru2 72.0(2) . . ?
C28 C23 H23 119.4 . . ?
C28 C23 C24 121.2(4) . . ?
C28 C23 Ru2 71.7(2) . . ?
Ru2 C23 H23 129.3 . . ?
C23 C24 C25 116.8(4) . . ?
C23 C24 C29 122.6(4) . . ?
C23 C24 Ru2 70.4(2) . . ?
C25 C24 C29 120.6(4) . . ?
C25 C24 Ru2 72.5(2) . . ?
C29 C24 Ru2 127.4(3) . . ?
C24 C25 H25 119.0 . . ?
C24 C25 Ru2 70.0(2) . . ?
C26 C25 C24 122.0(4) . . ?
C26 C25 H25 119.0 . . ?
C26 C25 Ru2 73.0(2) . . ?
Ru2 C25 H25 130.9 . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.6(4) . . ?
C25 C26 Ru2 71.7(2) . . ?
C27 C26 H26 119.2 . . ?
C27 C26 Ru2 70.2(2) . . ?
Ru2 C26 H26 132.1 . . ?
C26 C27 C30 122.6(4) . . ?
C26 C27 Ru2 72.6(2) . . ?
C28 C27 C26 117.0(4) . . ?
C28 C27 C30 120.2(4) . . ?
C28 C27 Ru2 70.4(2) . . ?
C30 C27 Ru2 130.4(3) . . ?
C23 C28 H28 119.4 . . ?
C23 C28 Ru2 70.8(2) . . ?
C27 C28 C23 121.2(4) . . ?
C27 C28 H28 119.4 . . ?
C27 C28 Ru2 72.5(2) . . ?
Ru2 C28 H28 130.0 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30 107.3 . . ?
C27 C30 C31 113.5(4) . . ?
C31 C30 H30 107.3 . . ?
C32 C30 C27 109.8(4) . . ?
C32 C30 H30 107.3 . . ?
C32 C30 C31 111.4(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 H33 106.6 . . ?
C34 C33 P2 111.3(3) . . ?
C38 C33 H33 106.6 . . ?
C38 C33 C34 109.8(4) . . ?
C38 C33 P2 115.4(3) . . ?
P2 C33 H33 106.6 . . ?
C33 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
C33 C34 C35 110.0(4) . . ?
H34A C34 H34B 108.2 . . ?
C35 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
C34 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 C34 111.9(5) . . ?
C36 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
C35 C36 C37 111.8(5) . . ?
H36A C36 H36B 107.9 . . ?
C37 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
C36 C37 H37A 109.6 . . ?
C36 C37 H37B 109.6 . . ?
C36 C37 C38 110.3(5) . . ?
H37A C37 H37B 108.1 . . ?
C38 C37 H37A 109.6 . . ?
C38 C37 H37B 109.6 . . ?
C33 C38 C37 109.8(5) . . ?
C33 C38 H38A 109.7 . . ?
C33 C38 H38B 109.7 . . ?
C37 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C40 C39 H39 102.1 . . ?
C40 C39 P2 116.4(3) . . ?
C44 C39 H39 102.1 . . ?
C44 C39 C40 114.2(5) . . ?
C44 C39 P2 116.6(4) . . ?
P2 C39 H39 102.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 C41 110.6(5) . . ?
H40A C40 H40B 108.1 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C40 C41 H41A 108.3 . . ?
C40 C41 H41B 108.3 . . ?
H41A C41 H41B 107.4 . . ?
C42 C41 C40 116.0(7) . . ?
C42 C41 H41A 108.3 . . ?
C42 C41 H41B 108.3 . . ?
C41 C42 H42A 108.8 . . ?
C41 C42 H42B 108.8 . . ?
C41 C42 C43 113.7(8) . . ?
H42A C42 H42B 107.7 . . ?
C43 C42 H42A 108.8 . . ?
C43 C42 H42B 108.8 . . ?
C42 C43 H43A 109.9 . . ?
C42 C43 H43B 109.9 . . ?
C42 C43 C44 108.7(7) . . ?
H43A C43 H43B 108.3 . . ?
C44 C43 H43A 109.9 . . ?
C44 C43 H43B 109.9 . . ?
C39 C44 C43 108.5(7) . . ?
C39 C44 H44A 110.0 . . ?
C39 C44 H44B 110.0 . . ?
C43 C44 H44A 110.0 . . ?
C43 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
C46 C45 H45 119.5 . . ?
C46 C45 C50 121.0(3) . . ?
C46 C45 Ru3 72.3(2) . . ?
C50 C45 H45 119.5 . . ?
C50 C45 Ru3 71.7(2) . . ?
Ru3 C45 H45 128.9 . . ?
C45 C46 C47 116.5(3) . . ?
C45 C46 C51 121.1(4) . . ?
C45 C46 Ru3 70.2(2) . . ?
C47 C46 C51 122.4(4) . . ?
C47 C46 Ru3 72.1(2) . . ?
C51 C46 Ru3 128.7(3) . . ?
C46 C47 H47 118.7 . . ?
C46 C47 Ru3 70.3(2) . . ?
C48 C47 C46 122.7(4) . . ?
C48 C47 H47 118.7 . . ?
C48 C47 Ru3 73.4(2) . . ?
Ru3 C47 H47 130.4 . . ?
C47 C48 H48 119.3 . . ?
C47 C48 C49 121.3(4) . . ?
C47 C48 Ru3 71.4(2) . . ?
C49 C48 H48 119.3 . . ?
C49 C48 Ru3 70.2(2) . . ?
Ru3 C48 H48 132.1 . . ?
C48 C49 C52 122.9(4) . . ?
C48 C49 Ru3 72.9(2) . . ?
C50 C49 C48 117.5(4) . . ?
C50 C49 C52 119.6(4) . . ?
C50 C49 Ru3 70.3(2) . . ?
C52 C49 Ru3 129.4(3) . . ?
C45 C50 H50 119.6 . . ?
C45 C50 Ru3 70.6(2) . . ?
C49 C50 C45 120.9(3) . . ?
C49 C50 H50 119.6 . . ?
C49 C50 Ru3 72.5(2) . . ?
Ru3 C50 H50 130.0 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52 107.5 . . ?
C49 C52 C53 113.1(4) . . ?
C53 C52 H52 107.5 . . ?
C54 C52 C49 111.7(4) . . ?
C54 C52 H52 107.5 . . ?
C54 C52 C53 109.3(5) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 H55 106.9 . . ?
C56 C55 P3 110.1(2) . . ?
C60 C55 H55 106.9 . . ?
C60 C55 C56 109.4(3) . . ?
C60 C55 P3 116.2(3) . . ?
P3 C55 H55 106.9 . . ?
C55 C56 H56A 109.6 . . ?
C55 C56 H56B 109.6 . . ?
H56A C56 H56B 108.1 . . ?
C57 C56 C55 110.2(3) . . ?
C57 C56 H56A 109.6 . . ?
C57 C56 H56B 109.6 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 108.1 . . ?
C58 C57 C56 110.7(4) . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C57 C58 H58A 109.4 . . ?
C57 C58 H58B 109.4 . . ?
C57 C58 C59 111.1(4) . . ?
H58A C58 H58B 108.0 . . ?
C59 C58 H58A 109.4 . . ?
C59 C58 H58B 109.4 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 C60 110.5(4) . . ?
H59A C59 H59B 108.1 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C55 C60 C59 111.4(4) . . ?
C55 C60 H60A 109.3 . . ?
C55 C60 H60B 109.3 . . ?
C59 C60 H60A 109.3 . . ?
C59 C60 H60B 109.3 . . ?
H60A C60 H60B 108.0 . . ?
C62 C61 H61 102.0 . . ?
C62 C61 P3 115.2(3) . . ?
C66 C61 H61 102.0 . . ?
C66 C61 C62 115.0(4) . . ?
C66 C61 P3 117.3(4) . . ?
P3 C61 H61 102.0 . . ?
C61 C62 H62A 109.4 . . ?
C61 C62 H62B 109.4 . . ?
C61 C62 C63 111.4(4) . . ?
H62A C62 H62B 108.0 . . ?
C63 C62 H62A 109.4 . . ?
C63 C62 H62B 109.4 . . ?
C62 C63 H63A 108.1 . . ?
C62 C63 H63B 108.1 . . ?
H63A C63 H63B 107.3 . . ?
C64 C63 C62 116.8(6) . . ?
C64 C63 H63A 108.1 . . ?
C64 C63 H63B 108.1 . . ?
C63 C64 H64A 108.4 . . ?
C63 C64 H64B 108.4 . . ?
C63 C64 C65 115.7(6) . . ?
H64A C64 H64B 107.4 . . ?
C65 C64 H64A 108.4 . . ?
C65 C64 H64B 108.4 . . ?
C64 C65 H65A 109.7 . . ?
C64 C65 H65B 109.7 . . ?
C64 C65 C66 110.0(5) . . ?
H65A C65 H65B 108.2 . . ?
C66 C65 H65A 109.7 . . ?
C66 C65 H65B 109.7 . . ?
C61 C66 C65 109.5(6) . . ?
C61 C66 H66A 109.8 . . ?
C61 C66 H66B 109.8 . . ?
C65 C66 H66A 109.8 . . ?
C65 C66 H66B 109.8 . . ?
H66A C66 H66B 108.2 . . ?
P1 O1 H1A 109.5 . . ?
P2 O2 H2 109.5 . . ?
P3 O3 H3A 109.5 . . ?
C11 P1 C17 108.46(18) . . ?
C11 P1 Ru1 114.36(12) . . ?
C17 P1 Ru1 115.28(17) . . ?
O1 P1 C11 103.50(18) . . ?
O1 P1 C17 102.75(18) . . ?
O1 P1 Ru1 111.25(11) . . ?
C33 P2 Ru2 115.29(15) . . ?
C39 P2 C33 106.2(2) . . ?
C39 P2 Ru2 115.81(18) . . ?
O2 P2 C33 103.8(2) . . ?
O2 P2 C39 102.5(2) . . ?
O2 P2 Ru2 111.88(11) . . ?
C55 P3 Ru3 114.07(13) . . ?
C61 P3 C55 108.22(19) . . ?
C61 P3 Ru3 116.31(17) . . ?
O3 P3 C55 103.12(18) . . ?
O3 P3 C61 102.20(19) . . ?
O3 P3 Ru3 111.50(12) . . ?
C1 Ru1 C2 37.58(15) . . ?
C1 Ru1 C3 67.16(17) . . ?
C1 Ru1 C4 78.77(16) . . ?
C1 Ru1 C5 67.45(14) . . ?
C1 Ru1 C6 37.73(14) . . ?
C1 Ru1 P1 94.09(11) . . ?
C1 Ru1 Cl1 150.73(11) . . ?
C1 Ru1 Cl2 121.43(11) . . ?
C2 Ru1 C3 37.84(16) . . ?
C2 Ru1 C4 67.36(17) . . ?
C2 Ru1 C5 80.72(15) . . ?
C2 Ru1 C6 68.05(15) . . ?
C2 Ru1 P1 114.93(12) . . ?
C2 Ru1 Cl1 159.33(13) . . ?
C2 Ru1 Cl2 91.19(12) . . ?
C3 Ru1 C4 36.57(16) . . ?
C3 Ru1 C5 67.24(15) . . ?
C3 Ru1 C6 78.94(16) . . ?
C3 Ru1 P1 151.49(12) . . ?
C3 Ru1 Cl1 121.50(13) . . ?
C3 Ru1 Cl2 87.64(13) . . ?
C4 Ru1 C5 37.38(15) . . ?
C4 Ru1 P1 164.24(12) . . ?
C4 Ru1 Cl1 93.88(13) . . ?
C4 Ru1 Cl2 111.41(12) . . ?
C5 Ru1 P1 126.88(10) . . ?
C5 Ru1 Cl1 89.45(11) . . ?
C5 Ru1 Cl2 148.33(10) . . ?
C6 Ru1 C4 66.17(15) . . ?
C6 Ru1 C5 36.65(13) . . ?
C6 Ru1 P1 99.61(10) . . ?
C6 Ru1 Cl1 113.43(10) . . ?
C6 Ru1 Cl2 158.66(10) . . ?
P1 Ru1 Cl1 85.51(4) . . ?
P1 Ru1 Cl2 84.32(4) . . ?
Cl2 Ru1 Cl1 87.71(4) . . ?
C23 Ru2 C24 37.61(15) . . ?
C23 Ru2 C25 66.38(16) . . ?
C23 Ru2 C26 77.92(16) . . ?
C23 Ru2 C27 67.70(15) . . ?
C23 Ru2 C28 37.52(14) . . ?
C23 Ru2 P2 92.55(11) . . ?
C23 Ru2 Cl3 148.55(11) . . ?
C23 Ru2 Cl4 123.88(11) . . ?
C24 Ru2 C25 37.48(16) . . ?
C24 Ru2 C26 66.41(16) . . ?
C24 Ru2 C27 80.84(15) . . ?
C24 Ru2 P2 113.29(13) . . ?
C24 Ru2 Cl3 162.08(13) . . ?
C24 Ru2 Cl4 92.88(11) . . ?
C25 Ru2 C26 35.36(15) . . ?
C25 Ru2 P2 149.93(12) . . ?
C25 Ru2 Cl3 124.67(12) . . ?
C25 Ru2 Cl4 88.66(11) . . ?
C26 Ru2 P2 163.92(11) . . ?
C26 Ru2 Cl3 96.73(12) . . ?
C26 Ru2 Cl4 110.16(11) . . ?
C27 Ru2 C25 66.31(15) . . ?
C27 Ru2 C26 37.26(14) . . ?
C27 Ru2 P2 127.04(10) . . ?
C27 Ru2 Cl3 89.15(11) . . ?
C27 Ru2 Cl4 146.35(10) . . ?
C28 Ru2 C24 67.95(14) . . ?
C28 Ru2 C25 77.92(15) . . ?
C28 Ru2 C26 65.89(14) . . ?
C28 Ru2 C27 37.16(13) . . ?
C28 Ru2 P2 98.68(10) . . ?
C28 Ru2 Cl3 111.90(11) . . ?
C28 Ru2 Cl4 160.59(11) . . ?
P2 Ru2 Cl3 84.60(4) . . ?
P2 Ru2 Cl4 85.89(3) . . ?
Cl4 Ru2 Cl3 87.24(4) . . ?
C45 Ru3 C46 37.44(14) . . ?
C45 Ru3 C47 66.35(15) . . ?
C45 Ru3 C48 78.03(15) . . ?
C45 Ru3 C49 67.91(14) . . ?
C45 Ru3 C50 37.75(13) . . ?
C45 Ru3 P3 93.65(11) . . ?
C45 Ru3 Cl5 149.77(11) . . ?
C45 Ru3 Cl6 123.26(10) . . ?
C46 Ru3 C47 37.60(15) . . ?
C46 Ru3 C48 66.44(15) . . ?
C46 Ru3 C49 80.62(14) . . ?
C46 Ru3 P3 114.77(11) . . ?
C46 Ru3 Cl5 160.27(11) . . ?
C46 Ru3 Cl6 93.41(10) . . ?
C47 Ru3 C48 35.19(14) . . ?
C47 Ru3 P3 151.59(11) . . ?
C47 Ru3 Cl5 122.69(11) . . ?
C47 Ru3 Cl6 90.51(10) . . ?
C48 Ru3 P3 163.76(11) . . ?
C48 Ru3 Cl5 95.27(12) . . ?
C48 Ru3 Cl6 112.33(11) . . ?
C49 Ru3 C47 65.79(15) . . ?
C49 Ru3 C48 36.89(14) . . ?
C49 Ru3 P3 127.00(11) . . ?
C49 Ru3 Cl5 88.93(11) . . ?
C49 Ru3 Cl6 148.24(11) . . ?
C50 Ru3 C46 67.89(14) . . ?
C50 Ru3 C47 77.74(14) . . ?
C50 Ru3 C48 65.82(14) . . ?
C50 Ru3 C49 37.29(14) . . ?
C50 Ru3 P3 99.07(11) . . ?
C50 Ru3 Cl5 112.58(11) . . ?
C50 Ru3 Cl6 160.64(11) . . ?
P3 Ru3 Cl5 84.89(4) . . ?
P3 Ru3 Cl6 83.91(3) . . ?
Cl6 Ru3 Cl5 86.69(4) . . ?
# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lgr2-20
_database_code_depnum_ccdc_archive 'CCDC 1434227'
_audit_update_record             
;
2015-10-29 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;

_audit_creation_date             2013-05-30T10:39:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H25 Cl2 O1 P1 Ru1'
_chemical_formula_sum            'C22 H25 Cl2 O1 P1 Ru1'
_chemical_formula_weight         508.36
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.3655(2)
_cell_length_b                   12.2369(2)
_cell_length_c                   17.5309(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.160(1)
_cell_angle_gamma                90
_cell_volume                     2195.29(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    38779
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      29.01
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.04
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_T_max  0.892

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'Omega + Phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_number            38779
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         29.01
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_reflns_number_total             5675
_reflns_number_gt                3585
_reflns_threshold_expression     >2σ(I)
_diffrn_reflns_reduction_process 
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0354P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5675
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.0878
_refine_ls_wR_factor_gt          0.0764
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.112

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_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 0.2193(3) 0.7981(3) 0.85923(18) 0.0518(7) Uani 1 1 d . . .
H1 H 0.1411 0.78 0.828 0.062 Uiso 1 1 calc R . .
C2 C 0.2162(3) 0.8440(2) 0.93113(16) 0.0461(7) Uani 1 1 d . . .
C3 C 0.3388(3) 0.8718(3) 0.97713(17) 0.0521(7) Uani 1 1 d . . .
H3 H 0.3398 0.9031 1.0255 0.063 Uiso 1 1 calc R . .
C4 C 0.4555(3) 0.8529(3) 0.9509(2) 0.0593(9) Uani 1 1 d . . .
H4 H 0.5336 0.8709 0.9822 0.071 Uiso 1 1 calc R . .
C5 C 0.4587(3) 0.8068(3) 0.8774(2) 0.0628(9) Uani 1 1 d . . .
C6 C 0.3395(3) 0.7779(3) 0.8319(2) 0.0621(9) Uani 1 1 d . . .
H6 H 0.339 0.7455 0.7839 0.075 Uiso 1 1 calc R . .
C7 C 0.5867(4) 0.7880(4) 0.8496(3) 0.0999(15) Uani 1 1 d . . .
H7A H 0.6377 0.7363 0.8829 0.15 Uiso 1 1 calc R . .
H7B H 0.6334 0.8558 0.8502 0.15 Uiso 1 1 calc R . .
H7C H 0.5706 0.7597 0.7978 0.15 Uiso 1 1 calc R . .
C8 C 0.0912(3) 0.8641(3) 0.96451(19) 0.0589(9) Uani 1 1 d . . .
H8 H 0.0919 0.9409 0.9804 0.071 Uiso 1 1 calc R . .
C9 C -0.0327(4) 0.8454(5) 0.9099(3) 0.1079(17) Uani 1 1 d . . .
H9A H -0.0387 0.7698 0.8951 0.162 Uiso 1 1 calc R . .
H9B H -0.0332 0.8899 0.8647 0.162 Uiso 1 1 calc R . .
H9C H -0.1058 0.8644 0.9346 0.162 Uiso 1 1 calc R . .
C10 C 0.0931(4) 0.7957(5) 1.0362(3) 0.120(2) Uani 1 1 d . . .
H10A H 0.0186 0.8135 1.0601 0.18 Uiso 1 1 calc R . .
H10B H 0.1716 0.8104 1.0717 0.18 Uiso 1 1 calc R . .
H10C H 0.0902 0.7197 1.0225 0.18 Uiso 1 1 calc R . .
C11 C 0.0419(3) 0.9910(3) 0.72765(16) 0.0456(7) Uani 1 1 d . . .
C12 C -0.0107(3) 0.9015(3) 0.68536(18) 0.0575(8) Uani 1 1 d . . .
H12 H 0.043 0.8542 0.6632 0.069 Uiso 1 1 calc R . .
C13 C -0.1447(4) 0.8832(4) 0.6763(2) 0.0781(12) Uani 1 1 d . . .
H13 H -0.1807 0.8239 0.6472 0.094 Uiso 1 1 calc R . .
C14 C -0.2241(4) 0.9513(4) 0.7097(3) 0.0895(15) Uani 1 1 d . . .
H14 H -0.3135 0.9379 0.7035 0.107 Uiso 1 1 calc R . .
C15 C -0.1724(4) 1.0385(4) 0.7519(3) 0.0842(13) Uani 1 1 d . . .
H15 H -0.2267 1.0845 0.7746 0.101 Uiso 1 1 calc R . .
C16 C -0.0402(3) 1.0595(3) 0.7612(2) 0.0636(9) Uani 1 1 d . . .
H16 H -0.0058 1.1196 0.7899 0.076 Uiso 1 1 calc R . .
C17 C 0.2705(3) 0.9772(3) 0.65589(17) 0.0533(8) Uani 1 1 d . . .
C18 C 0.2053(4) 1.0193(3) 0.5872(2) 0.0766(11) Uani 1 1 d . . .
H18 H 0.1329 1.0642 0.5872 0.092 Uiso 1 1 calc R . .
C19 C 0.2486(5) 0.9941(4) 0.5178(2) 0.0944(14) Uani 1 1 d . . .
H19 H 0.2063 1.0235 0.4716 0.113 Uiso 1 1 calc R . .
C20 C 0.3539(5) 0.9258(4) 0.5179(3) 0.0917(15) Uani 1 1 d . . .
H20 H 0.3819 0.9086 0.4715 0.11 Uiso 1 1 calc R . .
C21 C 0.4170(4) 0.8835(4) 0.5847(2) 0.0835(13) Uani 1 1 d . . .
H21 H 0.4872 0.8363 0.5842 0.1 Uiso 1 1 calc R . .
C22 C 0.3766(3) 0.9109(3) 0.6545(2) 0.0670(10) Uani 1 1 d . . .
H22 H 0.4222 0.8838 0.7006 0.08 Uiso 1 1 calc R . .
Cl1 Cl 0.50195(7) 1.06318(7) 0.82850(5) 0.0603(2) Uani 1 1 d . . .
Cl2 Cl 0.24491(7) 1.11410(7) 0.91576(4) 0.0563(2) Uani 1 1 d . . .
O1 O 0.21924(19) 1.14784(17) 0.74044(12) 0.0554(5) Uani 1 1 d . . .
H1A H 0.2416 1.1735 0.7837 0.083 Uiso 1 1 calc R . .
P1 P 0.21666(7) 1.01720(6) 0.74578(4) 0.04264(18) Uani 1 1 d . . .
Ru1 Ru 0.32680(2) 0.95144(2) 0.861745(13) 0.04089(9) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
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
C1 C2 1.385(4) . ?
C1 C6 1.426(4) . ?
C1 Ru1 2.179(3) . ?
C1 H1 0.93 . ?
C2 C3 1.433(4) . ?
C2 C8 1.524(4) . ?
C2 Ru1 2.229(3) . ?
C3 C4 1.380(4) . ?
C3 Ru1 2.231(3) . ?
C3 H3 0.93 . ?
C4 C5 1.411(5) . ?
C4 Ru1 2.238(3) . ?
C4 H4 0.93 . ?
C5 C6 1.405(5) . ?
C5 C7 1.502(4) . ?
C5 Ru1 2.226(3) . ?
C6 Ru1 2.196(3) . ?
C6 H6 0.93 . ?
C7 H7A 0.96 . ?
C7 H7B 0.96 . ?
C7 H7C 0.96 . ?
C8 C9 1.493(5) . ?
C8 C10 1.508(5) . ?
C8 H8 0.98 . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C11 C12 1.385(4) . ?
C11 C16 1.390(4) . ?
C11 P1 1.817(3) . ?
C12 C13 1.392(5) . ?
C12 H12 0.93 . ?
C13 C14 1.366(6) . ?
C13 H13 0.93 . ?
C14 C15 1.360(6) . ?
C14 H14 0.93 . ?
C15 C16 1.378(5) . ?
C15 H15 0.93 . ?
C16 H16 0.93 . ?
C17 C22 1.371(5) . ?
C17 C18 1.382(5) . ?
C17 P1 1.820(3) . ?
C18 C19 1.397(5) . ?
C18 H18 0.93 . ?
C19 C20 1.374(6) . ?
C19 H19 0.93 . ?
C20 C21 1.350(6) . ?
C20 H20 0.93 . ?
C21 C22 1.397(5) . ?
C21 H21 0.93 . ?
C22 H22 0.93 . ?
Cl1 Ru1 2.4171(8) . ?
Cl2 Ru1 2.4156(8) . ?
O1 P1 1.602(2) . ?
O1 H1A 0.82 . ?
P1 Ru1 2.3120(8) . ?

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
C2 C1 C6 121.6(3) . . ?
C2 C1 Ru1 73.64(17) . . ?
C6 C1 Ru1 71.61(18) . . ?
C2 C1 H1 119.2 . . ?
C6 C1 H1 119.2 . . ?
Ru1 C1 H1 127.7 . . ?
C1 C2 C3 117.5(3) . . ?
C1 C2 C8 124.0(3) . . ?
C3 C2 C8 118.5(3) . . ?
C1 C2 Ru1 69.76(17) . . ?
C3 C2 Ru1 71.34(17) . . ?
C8 C2 Ru1 131.0(2) . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 Ru1 72.31(18) . . ?
C2 C3 Ru1 71.16(16) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
Ru1 C3 H3 129.7 . . ?
C3 C4 C5 121.4(3) . . ?
C3 C4 Ru1 71.72(17) . . ?
C5 C4 Ru1 71.12(18) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
Ru1 C4 H4 130.6 . . ?
C6 C5 C4 118.2(3) . . ?
C6 C5 C7 121.3(4) . . ?
C4 C5 C7 120.6(3) . . ?
C6 C5 Ru1 70.29(18) . . ?
C4 C5 Ru1 72.05(18) . . ?
C7 C5 Ru1 129.7(3) . . ?
C5 C6 C1 120.2(3) . . ?
C5 C6 Ru1 72.66(19) . . ?
C1 C6 Ru1 70.35(18) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
Ru1 C6 H6 129.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C10 110.2(3) . . ?
C9 C8 C2 115.2(3) . . ?
C10 C8 C2 109.4(3) . . ?
C9 C8 H8 107.2 . . ?
C10 C8 H8 107.2 . . ?
C2 C8 H8 107.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 119.2(3) . . ?
C12 C11 P1 122.0(2) . . ?
C16 C11 P1 118.7(2) . . ?
C11 C12 C13 119.3(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 120.7(4) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C13 120.0(4) . . ?
C15 C14 H14 120 . . ?
C13 C14 H14 120 . . ?
C14 C15 C16 120.6(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 120.1(4) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C22 C17 C18 119.2(3) . . ?
C22 C17 P1 122.1(3) . . ?
C18 C17 P1 118.7(3) . . ?
C17 C18 C19 119.7(4) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 119.9(4) . . ?
C20 C19 H19 120 . . ?
C18 C19 H19 120 . . ?
C21 C20 C19 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 119.8(4) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 120.7(4) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
P1 O1 H1A 109.5 . . ?
O1 P1 C11 101.03(13) . . ?
O1 P1 C17 101.97(13) . . ?
C11 P1 C17 103.62(14) . . ?
O1 P1 Ru1 112.84(8) . . ?
C11 P1 Ru1 115.55(10) . . ?
C17 P1 Ru1 119.43(12) . . ?
C1 Ru1 C6 38.03(12) . . ?
C1 Ru1 C5 67.68(13) . . ?
C6 Ru1 C5 37.04(13) . . ?
C1 Ru1 C2 36.60(11) . . ?
C6 Ru1 C2 67.34(12) . . ?
C5 Ru1 C2 79.79(11) . . ?
C1 Ru1 C3 66.21(11) . . ?
C6 Ru1 C3 78.25(12) . . ?
C5 Ru1 C3 66.19(12) . . ?
C2 Ru1 C3 37.50(10) . . ?
C1 Ru1 C4 78.23(12) . . ?
C6 Ru1 C4 66.00(13) . . ?
C5 Ru1 C4 36.83(12) . . ?
C2 Ru1 C4 66.56(11) . . ?
C3 Ru1 C4 35.97(11) . . ?
C1 Ru1 P1 95.89(8) . . ?
C6 Ru1 P1 99.63(10) . . ?
C5 Ru1 P1 126.36(10) . . ?
C2 Ru1 P1 117.42(7) . . ?
C3 Ru1 P1 153.88(8) . . ?
C4 Ru1 P1 163.18(9) . . ?
C1 Ru1 Cl2 120.46(8) . . ?
C6 Ru1 Cl2 158.17(9) . . ?
C5 Ru1 Cl2 148.62(10) . . ?
C2 Ru1 Cl2 91.66(8) . . ?
C3 Ru1 Cl2 88.68(8) . . ?
C4 Ru1 Cl2 112.20(10) . . ?
P1 Ru1 Cl2 84.42(3) . . ?
C1 Ru1 Cl1 152.07(8) . . ?
C6 Ru1 Cl1 114.45(9) . . ?
C5 Ru1 Cl1 90.53(9) . . ?
C2 Ru1 Cl1 159.51(8) . . ?
C3 Ru1 Cl1 122.02(8) . . ?
C4 Ru1 Cl1 94.95(9) . . ?
P1 Ru1 Cl1 82.86(3) . . ?
Cl2 Ru1 Cl1 87.29(3) . . ?

# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lgr2044b
_database_code_depnum_ccdc_archive 'CCDC 1434228'
_audit_update_record             
;
2015-10-29 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;
_audit_creation_date             
;
'Tue Mar 04 19:35:45 2014'
;
_audit_creation_method           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H23 Cl2 F2 O P Ru'
_chemical_formula_sum            'C22 H23 Cl2 F2 O P Ru'
_chemical_formula_weight         544.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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'

_symmetry_space_group_name_H-M_alt 'P 1 21/c 1'
_cell_length_a                   13.0912(3)
_cell_length_b                   11.0395(2)
_cell_length_c                   16.0317(4)
_cell_angle_alpha                90.0
_cell_angle_beta                 95.422(2)
_cell_angle_gamma                90.0
_cell_volume                     2306.54(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8038
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0090
_cell_measurement_theta_min      3.6950
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.839
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19215
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.796
_diffrn_reflns_theta_min         3.408
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -78.00   98.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -        9.6643    0.0000  150.0000 176

#__ type_ start__ end____ width___ exp.time_
  2 omega  -84.00   15.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.8987  -38.0000  -90.0000 99

#__ type_ start__ end____ width___ exp.time_
  3 omega  -65.00   -9.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -        9.6643  -38.0000    0.0000 56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0054027000
_diffrn_orient_matrix_UB_12      0.0490990000
_diffrn_orient_matrix_UB_13      -0.0286159000
_diffrn_orient_matrix_UB_21      0.0344707000
_diffrn_orient_matrix_UB_22      -0.0286283000
_diffrn_orient_matrix_UB_23      -0.0253208000
_diffrn_orient_matrix_UB_31      -0.0417713000
_diffrn_orient_matrix_UB_32      -0.0299814000
_diffrn_orient_matrix_UB_33      -0.0226863000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4096
_reflns_number_total             5279
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         5279
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0359P)²+1.7663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0898
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C12(H12), C13(H13), C15(H15), C16(H16),
 C18(H18), C19(H19), C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.55010(2) 0.60200(2) 0.16343(2) 0.03646(9) Uani 1 1 d . . . . .
Cl1 Cl 0.43323(7) 0.44348(9) 0.19618(7) 0.0663(3) Uani 1 1 d . . . . .
Cl2 Cl 0.66043(6) 0.44256(8) 0.12446(5) 0.0542(2) Uani 1 1 d . . . . .
P1 P 0.62986(6) 0.56581(7) 0.29517(5) 0.03951(18) Uani 1 1 d . . . . .
F1 F 0.4764(3) 0.8639(3) 0.56283(18) 0.1197(11) Uani 1 1 d . . . . .
F2 F 1.07755(17) 0.6202(3) 0.3722(2) 0.1063(10) Uani 1 1 d . . . . .
O1 O 0.6140(2) 0.4297(2) 0.32669(15) 0.0577(6) Uani 1 1 d . . . . .
H1 H 0.5742 0.3940 0.2926 0.087 Uiso 1 1 calc GR . . . .
C1 C 0.6130(2) 0.7272(3) 0.0736(2) 0.0509(8) Uani 1 1 d . . . . .
C2 C 0.5221(2) 0.6754(3) 0.0327(2) 0.0483(7) Uani 1 1 d . . . . .
H2 H 0.5241 0.6384 -0.0193 0.058 Uiso 1 1 calc R . . . .
C3 C 0.4308(2) 0.6797(3) 0.0694(2) 0.0474(7) Uani 1 1 d . . . . .
H3 H 0.3725 0.6445 0.0419 0.057 Uiso 1 1 calc R . . . .
C4 C 0.4239(3) 0.7369(3) 0.1484(2) 0.0536(8) Uani 1 1 d . . . . .
C5 C 0.5126(3) 0.7907(3) 0.1872(2) 0.0575(9) Uani 1 1 d . . . . .
H5 H 0.5098 0.8304 0.2381 0.069 Uiso 1 1 calc R . . . .
C6 C 0.6063(3) 0.7859(3) 0.1505(2) 0.0558(9) Uani 1 1 d . . . . .
H6 H 0.6644 0.8220 0.1776 0.067 Uiso 1 1 calc R . . . .
C7 C 0.7117(3) 0.7194(4) 0.0332(3) 0.0806(13) Uani 1 1 d . . . . .
H7A H 0.7677 0.7435 0.0727 0.121 Uiso 1 1 calc GR . . . .
H7B H 0.7084 0.7722 -0.0146 0.121 Uiso 1 1 calc GR . . . .
H7C H 0.7222 0.6376 0.0156 0.121 Uiso 1 1 calc GR . . . .
C8 C 0.3195(3) 0.7418(5) 0.1840(3) 0.0838(13) Uani 1 1 d . . . . .
H8 H 0.2859 0.6632 0.1733 0.101 Uiso 1 1 calc R . . . .
C9 C 0.2535(4) 0.8384(6) 0.1353(3) 0.114(2) Uani 1 1 d . . . . .
H9A H 0.2828 0.9170 0.1470 0.171 Uiso 1 1 calc GR . . . .
H9B H 0.1851 0.8362 0.1523 0.171 Uiso 1 1 calc GR . . . .
H9C H 0.2514 0.8223 0.0763 0.171 Uiso 1 1 calc GR . . . .
C10 C 0.3231(5) 0.7659(10) 0.2743(4) 0.192(4) Uani 1 1 d . . . . .
H10A H 0.3664 0.7072 0.3043 0.288 Uiso 1 1 calc GR . . . .
H10B H 0.2551 0.7607 0.2918 0.288 Uiso 1 1 calc GR . . . .
H10C H 0.3501 0.8457 0.2858 0.288 Uiso 1 1 calc GR . . . .
C11 C 0.5835(2) 0.6568(3) 0.37794(18) 0.0436(7) Uani 1 1 d . . . . .
C12 C 0.6218(3) 0.7717(3) 0.3947(2) 0.0557(8) Uani 1 1 d . . . . .
H12 H 0.6728 0.8021 0.3638 0.067 Uiso 1 1 calc R . . . .
C13 C 0.5856(3) 0.8420(4) 0.4563(3) 0.0718(11) Uani 1 1 d . . . . .
H13 H 0.6113 0.9195 0.4675 0.086 Uiso 1 1 calc R . . . .
C14 C 0.5110(4) 0.7948(4) 0.5004(3) 0.0750(12) Uani 1 1 d . . . . .
C15 C 0.4710(3) 0.6832(4) 0.4864(3) 0.0777(13) Uani 1 1 d . . . . .
H15 H 0.4208 0.6537 0.5185 0.093 Uiso 1 1 calc R . . . .
C16 C 0.5062(3) 0.6140(3) 0.4235(2) 0.0599(9) Uani 1 1 d . . . . .
H16 H 0.4778 0.5380 0.4115 0.072 Uiso 1 1 calc R . . . .
C17 C 0.7675(2) 0.5850(3) 0.31595(19) 0.0417(7) Uani 1 1 d . . . . .
C18 C 0.8301(2) 0.6081(3) 0.2534(2) 0.0499(8) Uani 1 1 d . . . . .
H18 H 0.8017 0.6150 0.1982 0.060 Uiso 1 1 calc R . . . .
C19 C 0.9355(3) 0.6213(3) 0.2720(3) 0.0639(10) Uani 1 1 d . . . . .
H19 H 0.9781 0.6379 0.2302 0.077 Uiso 1 1 calc R . . . .
C20 C 0.9745(3) 0.6090(3) 0.3536(3) 0.0667(11) Uani 1 1 d . . . . .
C21 C 0.9159(3) 0.5860(3) 0.4169(3) 0.0673(11) Uani 1 1 d . . . . .
H21 H 0.9453 0.5785 0.4717 0.081 Uiso 1 1 calc R . . . .
C22 C 0.8114(3) 0.5738(3) 0.3980(2) 0.0547(9) Uani 1 1 d . . . . .
H22 H 0.7698 0.5580 0.4407 0.066 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4147(9) . ?
Ru1 Cl2 2.3970(8) . ?
Ru1 P1 2.3009(8) . ?
Ru1 C1 2.211(3) . ?
Ru1 C2 2.245(3) . ?
Ru1 C3 2.237(3) . ?
Ru1 C4 2.220(3) . ?
Ru1 C5 2.182(3) . ?
Ru1 C6 2.176(3) . ?
P1 O1 1.605(2) . ?
P1 C11 1.814(3) . ?
P1 C17 1.814(3) . ?
F1 C14 1.369(4) . ?
F2 C20 1.359(4) . ?
O1 H1 0.8200 . ?
C1 C2 1.424(4) . ?
C1 C6 1.402(5) . ?
C1 C7 1.502(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.427(5) . ?
C4 C5 1.396(5) . ?
C4 C8 1.531(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.411(5) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8 0.9800 . ?
C8 C9 1.538(6) . ?
C8 C10 1.469(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.381(5) . ?
C11 C16 1.387(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.362(6) . ?
C14 C15 1.350(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.379(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.377(5) . ?
C17 C22 1.390(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.392(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.365(6) . ?
C20 C21 1.353(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(5) . ?
C22 H22 0.9300 . ?

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
Cl2 Ru1 Cl1 86.23(4) . . ?
P1 Ru1 Cl1 85.21(3) . . ?
P1 Ru1 Cl2 83.07(3) . . ?
C1 Ru1 Cl1 151.36(9) . . ?
C1 Ru1 Cl2 91.07(9) . . ?
C1 Ru1 P1 122.80(9) . . ?
C1 Ru1 C2 37.27(12) . . ?
C1 Ru1 C3 66.45(12) . . ?
C1 Ru1 C4 80.16(12) . . ?
C2 Ru1 Cl1 114.44(9) . . ?
C2 Ru1 Cl2 94.08(9) . . ?
C2 Ru1 P1 160.01(8) . . ?
C3 Ru1 Cl1 90.47(9) . . ?
C3 Ru1 Cl2 120.36(9) . . ?
C3 Ru1 P1 155.89(9) . . ?
C3 Ru1 C2 35.90(11) . . ?
C4 Ru1 Cl1 91.69(10) . . ?
C4 Ru1 Cl2 157.65(9) . . ?
C4 Ru1 P1 118.97(9) . . ?
C4 Ru1 C2 66.57(12) . . ?
C4 Ru1 C3 37.33(12) . . ?
C5 Ru1 Cl1 119.76(11) . . ?
C5 Ru1 Cl2 153.85(11) . . ?
C5 Ru1 P1 95.49(9) . . ?
C5 Ru1 C1 67.69(13) . . ?
C5 Ru1 C2 78.38(13) . . ?
C5 Ru1 C3 66.25(12) . . ?
C5 Ru1 C4 36.97(13) . . ?
C6 Ru1 Cl1 157.51(11) . . ?
C6 Ru1 Cl2 116.26(11) . . ?
C6 Ru1 P1 96.96(9) . . ?
C6 Ru1 C1 37.26(13) . . ?
C6 Ru1 C2 66.49(12) . . ?
C6 Ru1 C3 78.40(12) . . ?
C6 Ru1 C4 67.60(13) . . ?
C6 Ru1 C5 37.79(14) . . ?
O1 P1 Ru1 112.99(9) . . ?
O1 P1 C11 103.06(14) . . ?
O1 P1 C17 101.96(14) . . ?
C11 P1 Ru1 114.92(10) . . ?
C11 P1 C17 101.31(14) . . ?
C17 P1 Ru1 120.34(11) . . ?
P1 O1 H1 109.5 . . ?
C2 C1 Ru1 72.68(18) . . ?
C2 C1 C7 119.6(3) . . ?
C6 C1 Ru1 70.01(18) . . ?
C6 C1 C2 118.1(3) . . ?
C6 C1 C7 122.3(3) . . ?
C7 C1 Ru1 129.4(2) . . ?
Ru1 C2 H2 131.4 . . ?
C1 C2 Ru1 70.04(17) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 Ru1 71.72(18) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
Ru1 C3 H3 130.4 . . ?
C2 C3 Ru1 72.38(17) . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.6(3) . . ?
C4 C3 Ru1 70.70(17) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 Ru1 71.97(18) . . ?
C3 C4 C8 118.7(3) . . ?
C5 C4 Ru1 70.03(18) . . ?
C5 C4 C3 117.6(3) . . ?
C5 C4 C8 123.6(4) . . ?
C8 C4 Ru1 131.7(3) . . ?
Ru1 C5 H5 129.2 . . ?
C4 C5 Ru1 73.00(19) . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(3) . . ?
C6 C5 Ru1 70.86(18) . . ?
C6 C5 H5 119.4 . . ?
Ru1 C6 H6 128.7 . . ?
C1 C6 Ru1 72.73(18) . . ?
C1 C6 C5 120.9(3) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 Ru1 71.35(18) . . ?
C5 C6 H6 119.6 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8 107.7 . . ?
C4 C8 C9 108.3(4) . . ?
C9 C8 H8 107.7 . . ?
C10 C8 C4 115.2(4) . . ?
C10 C8 H8 107.7 . . ?
C10 C8 C9 109.8(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P1 120.7(2) . . ?
C12 C11 C16 118.7(3) . . ?
C16 C11 P1 120.5(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 121.0 . . ?
C14 C13 C12 118.0(4) . . ?
C14 C13 H13 121.0 . . ?
C13 C14 F1 118.0(4) . . ?
C15 C14 F1 118.6(4) . . ?
C15 C14 C13 123.3(4) . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C16 118.4(4) . . ?
C16 C15 H15 120.8 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.5(4) . . ?
C15 C16 H16 119.7 . . ?
C18 C17 P1 122.5(2) . . ?
C18 C17 C22 119.0(3) . . ?
C22 C17 P1 118.5(3) . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 121.0 . . ?
C20 C19 C18 117.9(4) . . ?
C20 C19 H19 121.0 . . ?
F2 C20 C19 118.3(4) . . ?
C21 C20 F2 118.3(4) . . ?
C21 C20 C19 123.3(4) . . ?
C20 C21 H21 120.8 . . ?
C20 C21 C22 118.4(3) . . ?
C22 C21 H21 120.8 . . ?
C17 C22 H22 119.6 . . ?
C21 C22 C17 120.7(4) . . ?
C21 C22 H22 119.6 . . ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo010
_database_code_depnum_ccdc_archive 'CCDC 1434229'
_audit_update_record             
;
2015-10-29 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;

_audit_creation_date             2013-01-28T14:39:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C17 H23 Cl2 O1 P1 Ru1'
_chemical_formula_sum            'C17 H23 Cl2 O1 P1 Ru1'
_chemical_formula_weight         446.29
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.6118(1)
_cell_length_b                   12.0417(2)
_cell_length_c                   17.5332(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.723(1)
_cell_angle_gamma                90
_cell_volume                     1885.22(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    18725
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      29.5
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_T_max  0.778

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'Omega + Phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_number            18725
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.74
_diffrn_reflns_theta_max         29.5
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.964
_reflns_number_total             5072
_reflns_number_gt                3572
_reflns_threshold_expression     >2σ(I)
_diffrn_reflns_reduction_process 
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0316P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5072
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.063
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0767
_refine_ls_wR_factor_gt          0.0703
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_restrained_S_all      0.963
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.092

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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_
_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 0.9347(3) 0.2680(2) 1.34265(17) 0.0511(7) Uani 1 1 d . . .
H1 H 1.013 0.3189 1.3573 0.061 Uiso 1 1 calc R . .
C2 C 0.9473(3) 0.1720(3) 1.39127(16) 0.0510(7) Uani 1 1 d . . .
C3 C 0.8299(3) 0.0964(2) 1.36696(17) 0.0493(7) Uani 1 1 d . . .
H3 H 0.8358 0.0323 1.3976 0.059 Uiso 1 1 calc R . .
C4 C 0.7018(3) 0.1165(2) 1.29587(18) 0.0471(7) Uani 1 1 d . . .
H4 H 0.6267 0.063 1.2797 0.057 Uiso 1 1 calc R . .
C5 C 0.6823(3) 0.2129(2) 1.24847(16) 0.0447(6) Uani 1 1 d . . .
C6 C 0.8057(3) 0.2877(2) 1.27258(17) 0.0499(7) Uani 1 1 d . . .
H6 H 0.8009 0.3509 1.2413 0.06 Uiso 1 1 calc R . .
C7 C 1.0874(4) 0.1496(3) 1.46477(18) 0.0748(11) Uani 1 1 d . . .
H7A H 1.0712 0.1692 1.5139 0.112 Uiso 1 1 calc R . .
H7B H 1.1683 0.193 1.4609 0.112 Uiso 1 1 calc R . .
H7C H 1.1121 0.0721 1.4664 0.112 Uiso 1 1 calc R . .
C8 C 0.5401(3) 0.2394(3) 1.1758(2) 0.0653(9) Uani 1 1 d . . .
H8 H 0.5696 0.2694 1.1321 0.078 Uiso 1 1 calc R . .
C9 C 0.4564(5) 0.3311(5) 1.2019(3) 0.130(2) Uani 1 1 d . . .
H9A H 0.4341 0.3062 1.2481 0.195 Uiso 1 1 calc R . .
H9B H 0.3648 0.348 1.1571 0.195 Uiso 1 1 calc R . .
H9C H 0.5177 0.3964 1.2167 0.195 Uiso 1 1 calc R . .
C10 C 0.4418(4) 0.1394(4) 1.1417(3) 0.1120(18) Uani 1 1 d . . .
H10A H 0.3896 0.1205 1.1772 0.168 Uiso 1 1 calc R . .
H10B H 0.5027 0.0778 1.1384 0.168 Uiso 1 1 calc R . .
H10C H 0.3706 0.1563 1.0879 0.168 Uiso 1 1 calc R . .
C11 C 0.7658(3) 0.2315(2) 1.05745(14) 0.0409(6) Uani 1 1 d . . .
C12 C 0.7350(4) 0.3440(3) 1.04267(18) 0.0591(8) Uani 1 1 d . . .
H12 H 0.8015 0.3971 1.0744 0.071 Uiso 1 1 calc R . .
C13 C 0.6036(5) 0.3757(4) 0.9797(2) 0.0837(13) Uani 1 1 d . . .
H13 H 0.582 0.4507 0.9691 0.1 Uiso 1 1 calc R . .
C14 C 0.5056(5) 0.2975(6) 0.9333(2) 0.1045(18) Uani 1 1 d . . .
H14 H 0.4173 0.3196 0.8917 0.125 Uiso 1 1 calc R . .
C15 C 0.5366(4) 0.1879(5) 0.9476(2) 0.0978(14) Uani 1 1 d . . .
H15 H 0.4698 0.1354 0.9151 0.117 Uiso 1 1 calc R . .
C16 C 0.6661(3) 0.1532(3) 1.00966(19) 0.0651(9) Uani 1 1 d . . .
H16 H 0.6862 0.0779 1.0193 0.078 Uiso 1 1 calc R . .
C17 C 1.0133(3) 0.0882(3) 1.09315(17) 0.0516(7) Uani 1 1 d . . .
H17A H 1.0251 0.1222 1.0464 0.077 Uiso 1 1 calc R . .
H17B H 0.9487 0.0248 1.0756 0.077 Uiso 1 1 calc R . .
H17C H 1.1093 0.065 1.1314 0.077 Uiso 1 1 calc R . .
O1 O 1.0409(2) 0.29177(17) 1.15452(11) 0.0550(5) Uani 1 1 d . . .
H1W H 1.0708 0.3237 1.1958 0.083 Uiso 1 1 d R . .
P1 P 0.93201(7) 0.18681(5) 1.14197(4) 0.03417(15) Uani 1 1 d . . .
Cl1 Cl 1.15110(7) 0.06899(6) 1.29771(4) 0.04818(17) Uani 1 1 d . . .
Cl2 Cl 0.81673(7) -0.04937(5) 1.19156(4) 0.04637(16) Uani 1 1 d . . .
Ru1 Ru 0.89530(2) 0.127913(15) 1.258687(11) 0.03088(7) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
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
C1 C6 1.405(4) . ?
C1 C2 1.415(4) . ?
C1 Ru1 2.178(3) . ?
C1 H1 0.93 . ?
C2 C3 1.388(4) . ?
C2 C7 1.504(4) . ?
C2 Ru1 2.253(2) . ?
C3 C4 1.412(4) . ?
C3 Ru1 2.242(3) . ?
C3 H3 0.93 . ?
C4 C5 1.400(4) . ?
C4 Ru1 2.191(3) . ?
C4 H4 0.93 . ?
C5 C6 1.423(4) . ?
C5 C8 1.517(4) . ?
C5 Ru1 2.236(2) . ?
C6 Ru1 2.158(3) . ?
C6 H6 0.93 . ?
C7 H7A 0.96 . ?
C7 H7B 0.96 . ?
C7 H7C 0.96 . ?
C8 C10 1.511(5) . ?
C8 C9 1.532(5) . ?
C8 H8 0.98 . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C11 C16 1.384(4) . ?
C11 C12 1.390(4) . ?
C11 P1 1.813(2) . ?
C12 C13 1.389(5) . ?
C12 H12 0.93 . ?
C13 C14 1.367(7) . ?
C13 H13 0.93 . ?
C14 C15 1.356(7) . ?
C14 H14 0.93 . ?
C15 C16 1.381(5) . ?
C15 H15 0.93 . ?
C16 H16 0.93 . ?
C17 P1 1.802(3) . ?
C17 H17A 0.96 . ?
C17 H17B 0.96 . ?
C17 H17C 0.96 . ?
O1 P1 1.6034(19) . ?
O1 H1W 0.7757 . ?
P1 Ru1 2.3130(6) . ?
Cl1 Ru1 2.4024(6) . ?
Cl2 Ru1 2.4197(6) . ?

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
C6 C1 C2 121.0(3) . . ?
C6 C1 Ru1 70.32(15) . . ?
C2 C1 Ru1 74.26(16) . . ?
C6 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
Ru1 C1 H1 128.1 . . ?
C3 C2 C1 118.2(3) . . ?
C3 C2 C7 120.9(3) . . ?
C1 C2 C7 120.9(3) . . ?
C3 C2 Ru1 71.57(15) . . ?
C1 C2 Ru1 68.54(14) . . ?
C7 C2 Ru1 128.9(2) . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 Ru1 72.44(15) . . ?
C4 C3 Ru1 69.47(15) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
Ru1 C3 H3 130.8 . . ?
C5 C4 C3 123.2(3) . . ?
C5 C4 Ru1 73.34(15) . . ?
C3 C4 Ru1 73.41(15) . . ?
C5 C4 H4 118.4 . . ?
C3 C4 H4 118.4 . . ?
Ru1 C4 H4 127 . . ?
C4 C5 C6 115.8(2) . . ?
C4 C5 C8 123.6(3) . . ?
C6 C5 C8 120.6(3) . . ?
C4 C5 Ru1 69.81(15) . . ?
C6 C5 Ru1 68.16(14) . . ?
C8 C5 Ru1 132.60(18) . . ?
C1 C6 C5 121.5(3) . . ?
C1 C6 Ru1 71.87(15) . . ?
C5 C6 Ru1 74.10(15) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
Ru1 C6 H6 126.8 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C8 C5 113.7(3) . . ?
C10 C8 C9 111.8(3) . . ?
C5 C8 C9 108.1(3) . . ?
C10 C8 H8 107.7 . . ?
C5 C8 H8 107.7 . . ?
C9 C8 H8 107.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 120.0(3) . . ?
C16 C11 P1 119.7(2) . . ?
C12 C11 P1 120.3(2) . . ?
C13 C12 C11 119.0(3) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C14 C13 C12 120.5(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 120.3(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.8(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C11 119.4(4) . . ?
C15 C16 H16 120.3 . . ?
C11 C16 H16 120.3 . . ?
P1 C17 H17A 109.5 . . ?
P1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
P1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P1 O1 H1W 121.1 . . ?
O1 P1 C17 102.06(13) . . ?
O1 P1 C11 102.19(12) . . ?
C17 P1 C11 102.31(13) . . ?
O1 P1 Ru1 115.21(7) . . ?
C17 P1 Ru1 116.94(10) . . ?
C11 P1 Ru1 115.94(9) . . ?
C6 Ru1 C1 37.81(10) . . ?
C6 Ru1 C4 66.69(10) . . ?
C1 Ru1 C4 78.58(11) . . ?
C6 Ru1 C5 37.74(10) . . ?
C1 Ru1 C5 67.95(11) . . ?
C4 Ru1 C5 36.85(10) . . ?
C6 Ru1 C3 78.87(10) . . ?
C1 Ru1 C3 65.93(11) . . ?
C4 Ru1 C3 37.12(10) . . ?
C5 Ru1 C3 67.06(10) . . ?
C6 Ru1 C2 67.60(11) . . ?
C1 Ru1 C2 37.20(11) . . ?
C4 Ru1 C2 66.19(11) . . ?
C5 Ru1 C2 79.73(10) . . ?
C3 Ru1 C2 35.99(11) . . ?
C6 Ru1 P1 91.40(7) . . ?
C1 Ru1 P1 108.37(8) . . ?
C4 Ru1 P1 134.98(8) . . ?
C5 Ru1 P1 102.93(7) . . ?
C3 Ru1 P1 169.58(8) . . ?
C2 Ru1 P1 142.41(8) . . ?
C6 Ru1 Cl1 129.81(8) . . ?
C1 Ru1 Cl1 97.63(8) . . ?
C4 Ru1 Cl1 142.06(8) . . ?
C5 Ru1 Cl1 165.52(8) . . ?
C3 Ru1 Cl1 106.67(8) . . ?
C2 Ru1 Cl1 87.88(8) . . ?
P1 Ru1 Cl1 82.38(2) . . ?
C6 Ru1 Cl2 140.87(8) . . ?
C1 Ru1 Cl2 163.14(8) . . ?
C4 Ru1 Cl2 86.72(8) . . ?
C5 Ru1 Cl2 104.67(8) . . ?
C3 Ru1 Cl2 97.33(8) . . ?
C2 Ru1 Cl2 128.31(8) . . ?
P1 Ru1 Cl2 87.85(2) . . ?
Cl1 Ru1 Cl2 88.87(2) . . ?

# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_om007
_database_code_depnum_ccdc_archive 'CCDC 1434230'
_audit_update_record             
;
2015-10-29 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;

_audit_creation_date             2013-01-11T10:03:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H29 Cl2 O1 P1 Ru1'
_chemical_formula_sum            'C20 H29 Cl2 O1 P1 Ru1'
_chemical_formula_weight         488.37
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.9144(2)
_cell_length_b                   14.5667(3)
_cell_length_c                   13.3764(3)
_cell_angle_alpha                90
_cell_angle_beta                 117.086(1)
_cell_angle_gamma                90
_cell_volume                     2240.38(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    19656
_cell_measurement_theta_min      3.28
_cell_measurement_theta_max      29
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_T_max  0.725

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'Omega + Phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_number            19656
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.28
_diffrn_reflns_theta_max         29
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.977
_reflns_number_total             5827
_reflns_number_gt                4126
_reflns_threshold_expression     >2σ(I)
_diffrn_reflns_reduction_process 
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0646P)²+2.3930P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5827
_refine_ls_number_parameters     227
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1358
_refine_ls_wR_factor_gt          0.1225
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.088

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.65542(2) 0.64554(2) 0.12703(2) 0.04795(12) Uani 1 1 d . . . . .
Cl1 Cl 0.74802(12) 0.57493(8) 0.02373(11) 0.0781(3) Uani 1 1 d . . . . .
Cl2 Cl 0.51958(11) 0.70984(9) -0.04991(8) 0.0785(3) Uani 1 1 d . . . . .
P1 P 0.76522(9) 0.77370(7) 0.14032(9) 0.0572(3) Uani 1 1 d . . . . .
O1 O 0.8160(3) 0.7729(2) 0.0509(3) 0.0784(9) Uani 1 1 d . . . . .
H1 H 0.7904 0.7282 0.0095 0.118 Uiso 1 1 calc GR . . . .
C1 C 0.6412(3) 0.6802(3) 0.2786(3) 0.0557(9) Uani 1 1 d . . . . .
H1A H 0.6543 0.7354 0.3173 0.067 Uiso 1 1 calc R . . . .
C2 C 0.5292(3) 0.6605(3) 0.1934(3) 0.0635(11) Uani 1 1 d . . . . .
C3 C 0.5112(4) 0.5715(4) 0.1434(4) 0.0726(13) Uani 1 1 d . . . . .
H3 H 0.4366 0.5547 0.0910 0.087 Uiso 1 1 calc R . . . .
C4 C 0.6007(4) 0.5100(3) 0.1703(3) 0.0671(11) Uani 1 1 d . . . . .
H4 H 0.5856 0.4526 0.1361 0.080 Uiso 1 1 calc R . . . .
C5 C 0.7170(4) 0.5335(3) 0.2505(3) 0.0589(9) Uani 1 1 d . . . . .
C6 C 0.7350(3) 0.6179(3) 0.3069(3) 0.0533(8) Uani 1 1 d . . . . .
H6 H 0.8086 0.6329 0.3630 0.064 Uiso 1 1 calc R . . . .
C7 C 0.4338(4) 0.7297(5) 0.1588(4) 0.0945(18) Uani 1 1 d . . . . .
H7A H 0.4631 0.7847 0.2021 0.142 Uiso 1 1 calc R . . . .
H7B H 0.3717 0.7054 0.1715 0.142 Uiso 1 1 calc R . . . .
H7C H 0.4052 0.7436 0.0805 0.142 Uiso 1 1 calc R . . . .
C8 C 0.8140(5) 0.4650(3) 0.2750(5) 0.0830(14) Uani 1 1 d . . . . .
H8 H 0.7978 0.4352 0.2037 0.100 Uiso 1 1 calc R . . . .
C9 C 0.8078(7) 0.3912(5) 0.3517(7) 0.125(3) Uani 1 1 d . . . . .
H9A H 0.8442 0.4129 0.4278 0.188 Uiso 1 1 calc R . . . .
H9B H 0.8475 0.3372 0.3460 0.188 Uiso 1 1 calc R . . . .
H9C H 0.7279 0.3766 0.3300 0.188 Uiso 1 1 calc R . . . .
C10 C 0.9338(5) 0.5075(5) 0.3196(7) 0.119(2) Uani 1 1 d . . . . .
H10A H 0.9309 0.5593 0.2740 0.178 Uiso 1 1 calc R . . . .
H10B H 0.9874 0.4628 0.3175 0.178 Uiso 1 1 calc R . . . .
H10C H 0.9590 0.5272 0.3957 0.178 Uiso 1 1 calc R . . . .
C11 C 0.8932(4) 0.7937(3) 0.2701(4) 0.0655(11) Uani 1 1 d . . . . .
C12 C 0.9994(5) 0.7639(4) 0.2813(5) 0.0898(15) Uani 1 1 d . . . . .
H12 H 1.0036 0.7328 0.2225 0.108 Uiso 1 1 calc R . . . .
C13 C 1.0999(5) 0.7804(5) 0.3800(7) 0.114(2) Uani 1 1 d . . . . .
H13 H 1.1707 0.7573 0.3887 0.137 Uiso 1 1 calc R . . . .
C14 C 1.0953(5) 0.8298(5) 0.4635(6) 0.101(2) Uani 1 1 d . . . . .
H14 H 1.1637 0.8433 0.5277 0.122 Uiso 1 1 calc R . . . .
C15 C 0.9897(6) 0.8608(5) 0.4547(5) 0.104(2) Uani 1 1 d . . . . .
H15 H 0.9865 0.8919 0.5139 0.125 Uiso 1 1 calc R . . . .
C16 C 0.8881(5) 0.8442(4) 0.3549(4) 0.0840(15) Uani 1 1 d . . . . .
H16 H 0.8172 0.8672 0.3460 0.101 Uiso 1 1 calc R . . . .
C17 C 0.6873(5) 0.8819(4) 0.1145(6) 0.0944(16) Uani 1 1 d . U . . .
H17A H 0.6118 0.8737 0.0502 0.113 Uiso 1 1 calc R . . . .
H17B H 0.6739 0.8949 0.1788 0.113 Uiso 1 1 calc R . . . .
C18 C 0.7418(6) 0.9622(4) 0.0937(7) 0.1142(19) Uani 1 1 d . U . . .
H18A H 0.7533 0.9504 0.0281 0.137 Uiso 1 1 calc R . . . .
H18B H 0.8180 0.9703 0.1571 0.137 Uiso 1 1 calc R . . . .
C19 C 0.6758(8) 1.0501(5) 0.0755(8) 0.143(3) Uani 1 1 d D U . . .
H19A H 0.7156 1.0989 0.0575 0.172 Uiso 1 1 calc R . . . .
H19B H 0.5986 1.0434 0.0134 0.172 Uiso 1 1 calc R . . . .
C20 C 0.6679(12) 1.0720(9) 0.1755(11) 0.214(5) Uani 1 1 d D U . . .
H20A H 0.5959 1.1032 0.1566 0.322 Uiso 1 1 calc R . . . .
H20B H 0.7318 1.1109 0.2220 0.322 Uiso 1 1 calc R . . . .
H20C H 0.6707 1.0165 0.2154 0.322 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4295(11) . ?
Ru1 Cl2 2.4032(11) . ?
Ru1 P1 2.3017(10) . ?
Ru1 C1 2.176(3) . ?
Ru1 C2 2.193(4) . ?
Ru1 C3 2.247(4) . ?
Ru1 C4 2.260(4) . ?
Ru1 C5 2.197(4) . ?
Ru1 C6 2.181(3) . ?
P1 O1 1.604(3) . ?
P1 C11 1.794(4) . ?
P1 C17 1.816(6) . ?
O1 H1 0.8200 . ?
C1 H1A 0.9300 . ?
C1 C2 1.404(5) . ?
C1 C6 1.420(6) . ?
C2 C3 1.428(7) . ?
C2 C7 1.494(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.435(6) . ?
C5 C6 1.405(6) . ?
C5 C8 1.515(6) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8 0.9800 . ?
C8 C9 1.513(8) . ?
C8 C10 1.514(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.380(7) . ?
C11 C16 1.378(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.353(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.403(8) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.456(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.494(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.424(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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
Cl2 Ru1 Cl1 86.13(5) . . ?
P1 Ru1 Cl1 86.67(4) . . ?
P1 Ru1 Cl2 84.70(4) . . ?
C1 Ru1 Cl1 154.16(11) . . ?
C1 Ru1 Cl2 119.58(11) . . ?
C1 Ru1 P1 92.87(12) . . ?
C1 Ru1 C2 37.49(15) . . ?
C1 Ru1 C3 66.14(16) . . ?
C1 Ru1 C4 78.19(16) . . ?
C1 Ru1 C5 68.13(15) . . ?
C1 Ru1 C6 38.04(15) . . ?
C2 Ru1 Cl1 157.12(13) . . ?
C2 Ru1 Cl2 90.94(11) . . ?
C2 Ru1 P1 115.68(13) . . ?
C2 Ru1 C3 37.49(17) . . ?
C2 Ru1 C4 66.81(17) . . ?
C2 Ru1 C5 81.43(16) . . ?
C3 Ru1 Cl1 119.79(14) . . ?
C3 Ru1 Cl2 90.99(12) . . ?
C3 Ru1 P1 152.91(15) . . ?
C3 Ru1 C4 35.51(18) . . ?
C4 Ru1 Cl1 93.91(12) . . ?
C4 Ru1 Cl2 114.80(12) . . ?
C4 Ru1 P1 160.49(12) . . ?
C5 Ru1 Cl1 90.54(11) . . ?
C5 Ru1 Cl2 151.87(11) . . ?
C5 Ru1 P1 123.02(11) . . ?
C5 Ru1 C3 66.60(17) . . ?
C5 Ru1 C4 37.53(16) . . ?
C6 Ru1 Cl1 116.26(11) . . ?
C6 Ru1 Cl2 157.61(11) . . ?
C6 Ru1 P1 95.76(11) . . ?
C6 Ru1 C2 68.62(15) . . ?
C6 Ru1 C3 78.40(15) . . ?
C6 Ru1 C4 66.50(15) . . ?
C6 Ru1 C5 37.44(15) . . ?
O1 P1 Ru1 112.52(13) . . ?
O1 P1 C11 102.3(2) . . ?
O1 P1 C17 104.1(3) . . ?
C11 P1 Ru1 118.05(16) . . ?
C11 P1 C17 103.3(3) . . ?
C17 P1 Ru1 114.9(2) . . ?
P1 O1 H1 109.5 . . ?
Ru1 C1 H1A 130.5 . . ?
C2 C1 Ru1 71.9(2) . . ?
C2 C1 H1A 119.2 . . ?
C2 C1 C6 121.6(4) . . ?
C6 C1 Ru1 71.2(2) . . ?
C6 C1 H1A 119.2 . . ?
C1 C2 Ru1 70.6(2) . . ?
C1 C2 C3 117.0(4) . . ?
C1 C2 C7 120.9(4) . . ?
C3 C2 Ru1 73.3(2) . . ?
C3 C2 C7 122.1(4) . . ?
C7 C2 Ru1 127.0(3) . . ?
Ru1 C3 H3 132.3 . . ?
C2 C3 Ru1 69.2(2) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 Ru1 72.8(2) . . ?
C4 C3 C2 122.1(4) . . ?
C4 C3 H3 119.0 . . ?
Ru1 C4 H4 132.8 . . ?
C3 C4 Ru1 71.7(3) . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(4) . . ?
C5 C4 Ru1 68.9(2) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 Ru1 73.6(2) . . ?
C4 C5 C8 119.1(4) . . ?
C6 C5 Ru1 70.6(2) . . ?
C6 C5 C4 118.1(4) . . ?
C6 C5 C8 122.8(4) . . ?
C8 C5 Ru1 129.2(3) . . ?
Ru1 C6 H6 129.9 . . ?
C1 C6 Ru1 70.8(2) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 Ru1 71.9(2) . . ?
C5 C6 C1 120.2(4) . . ?
C5 C6 H6 119.9 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8 107.0 . . ?
C9 C8 C5 108.7(5) . . ?
C9 C8 H8 107.0 . . ?
C9 C8 C10 112.5(6) . . ?
C10 C8 C5 114.3(4) . . ?
C10 C8 H8 107.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P1 119.1(4) . . ?
C16 C11 P1 121.0(4) . . ?
C16 C11 C12 119.8(5) . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.1(6) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.3(6) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.9(6) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.8(6) . . ?
C16 C15 H15 120.6 . . ?
C11 C16 C15 120.0(6) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
P1 C17 H17A 108.0 . . ?
P1 C17 H17B 108.0 . . ?
H17A C17 H17B 107.2 . . ?
C18 C17 P1 117.4(5) . . ?
C18 C17 H17A 108.0 . . ?
C18 C17 H17B 108.0 . . ?
C17 C18 H18A 108.4 . . ?
C17 C18 H18B 108.4 . . ?
C17 C18 C19 115.5(6) . . ?
H18A C18 H18B 107.5 . . ?
C19 C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
C18 C19 H19A 110.0 . . ?
C18 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
C20 C19 C18 108.5(8) . . ?
C20 C19 H19A 110.0 . . ?
C20 C19 H19B 110.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lgr149aabs
_database_code_depnum_ccdc_archive 'CCDC 1434231'
_audit_update_record             
;
2015-10-29 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;

_audit_creation_date             2013-03-07T11:15:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H31 Cl2 O1 P1 Ru1'
_chemical_formula_sum            'C22 H31 Cl2 O1 P1 Ru1'
_chemical_formula_weight         514.41
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   6.8441(1)
_cell_length_b                   9.1456(2)
_cell_length_c                   36.4541(9)
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_volume                     2281.79(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    16623
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      27.47
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_T_max  0.907

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'Omega + Phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0799
_diffrn_reflns_number            16623
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.79
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_reflns_number_total             5013
_reflns_number_gt                3876
_reflns_threshold_expression     >2σ(I)
_diffrn_reflns_reduction_process 
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0180P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5013
_refine_ls_number_parameters     248
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0614
_refine_ls_wR_factor_gt          0.0545
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_restrained_S_all      0.886
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
'Flack H D (1983); 2027 Friedel pairs, Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.075

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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_
_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 0.7989(5) 0.5705(4) 0.82770(9) 0.0424(8) Uani 1 1 d . . .
H1 H 0.8724 0.5282 0.8091 0.051 Uiso 1 1 calc R . .
C2 C 0.6305(5) 0.6486(4) 0.81899(9) 0.0535(10) Uani 1 1 d . . .
C3 C 0.5253(5) 0.7186(4) 0.84782(10) 0.0543(10) Uani 1 1 d . . .
H3 H 0.4152 0.7744 0.8426 0.065 Uiso 1 1 calc R . .
C4 C 0.5887(5) 0.7029(3) 0.88397(10) 0.0482(9) Uani 1 1 d . . .
H4 H 0.5175 0.7474 0.9026 0.058 Uiso 1 1 calc R . .
C5 C 0.7567(5) 0.6221(3) 0.89322(9) 0.0419(9) Uani 1 1 d . . .
C6 C 0.8591(4) 0.5551(3) 0.86437(8) 0.0396(7) Uani 1 1 d . . .
H6 H 0.9692 0.4993 0.8696 0.048 Uiso 1 1 calc R . .
C7 C 0.5562(7) 0.6621(5) 0.78012(10) 0.0889(15) Uani 1 1 d . . .
H7A H 0.5945 0.5773 0.7663 0.133 Uiso 1 1 calc R . .
H7B H 0.6106 0.748 0.769 0.133 Uiso 1 1 calc R . .
H7C H 0.4163 0.6694 0.7803 0.133 Uiso 1 1 calc R . .
C8 C 0.8415(6) 0.6138(4) 0.93166(9) 0.0578(10) Uani 1 1 d . . .
H8 H 0.9084 0.5197 0.9342 0.069 Uiso 1 1 calc R . .
C9 C 0.6892(8) 0.6246(6) 0.96160(10) 0.115(2) Uani 1 1 d . . .
H9A H 0.608 0.7084 0.9573 0.173 Uiso 1 1 calc R . .
H9B H 0.7528 0.6344 0.9849 0.173 Uiso 1 1 calc R . .
H9C H 0.6103 0.5379 0.9616 0.173 Uiso 1 1 calc R . .
C10 C 0.9905(6) 0.7333(5) 0.93622(11) 0.0823(14) Uani 1 1 d . . .
H10A H 0.9269 0.8267 0.9349 0.123 Uiso 1 1 calc R . .
H10B H 1.0863 0.7261 0.9171 0.123 Uiso 1 1 calc R . .
H10C H 1.0534 0.7233 0.9596 0.123 Uiso 1 1 calc R . .
C11 C 0.7149(5) 0.1785(3) 0.91271(8) 0.0422(8) Uani 1 1 d . . .
C12 C 0.5792(7) 0.1158(4) 0.93585(10) 0.0660(11) Uani 1 1 d . . .
H12 H 0.453 0.0979 0.9276 0.079 Uiso 1 1 calc R . .
C13 C 0.6311(9) 0.0796(5) 0.97140(12) 0.0913(16) Uani 1 1 d . . .
H13 H 0.5392 0.0375 0.987 0.11 Uiso 1 1 calc R . .
C14 C 0.8132(10) 0.1048(6) 0.98355(12) 0.0960(18) Uani 1 1 d . . .
H14 H 0.8466 0.0799 1.0075 0.115 Uiso 1 1 calc R . .
C15 C 0.9509(8) 0.1671(4) 0.96096(11) 0.0750(13) Uani 1 1 d . . .
H15 H 1.0767 0.1841 0.9696 0.09 Uiso 1 1 calc R . .
C16 C 0.9020(6) 0.2045(4) 0.92534(9) 0.0540(10) Uani 1 1 d . . .
H16 H 0.9946 0.2468 0.91 0.065 Uiso 1 1 calc R . .
C17 C 0.8375(5) 0.1651(3) 0.83738(8) 0.0369(7) Uani 1 1 d . . .
H17 H 0.9544 0.2247 0.8416 0.044 Uiso 1 1 calc R . .
C18 C 0.8921(5) 0.0056(3) 0.84521(8) 0.0492(8) Uani 1 1 d . . .
H18A H 0.9403 -0.0021 0.8702 0.059 Uiso 1 1 calc R . .
H18B H 0.7758 -0.0545 0.8433 0.059 Uiso 1 1 calc R . .
C19 C 1.0466(6) -0.0531(3) 0.81906(9) 0.0580(9) Uani 1 1 d . . .
H19A H 1.0658 -0.1566 0.8237 0.07 Uiso 1 1 calc R . .
H19B H 1.1695 -0.0036 0.8237 0.07 Uiso 1 1 calc R . .
C20 C 0.9895(5) -0.0316(3) 0.77919(9) 0.0596(10) Uani 1 1 d . . .
H20A H 1.0962 -0.0624 0.7635 0.071 Uiso 1 1 calc R . .
H20B H 0.8767 -0.0918 0.7736 0.071 Uiso 1 1 calc R . .
C21 C 0.9417(6) 0.1265(4) 0.77158(9) 0.0556(9) Uani 1 1 d . . .
H21A H 0.9002 0.1367 0.7463 0.067 Uiso 1 1 calc R . .
H21B H 1.0582 0.1854 0.775 0.067 Uiso 1 1 calc R . .
C22 C 0.7809(5) 0.1823(4) 0.79682(8) 0.0475(9) Uani 1 1 d . . .
H22A H 0.6615 0.1283 0.7921 0.057 Uiso 1 1 calc R . .
H22B H 0.7561 0.2846 0.7916 0.057 Uiso 1 1 calc R . .
O1 O 0.4652(3) 0.1285(2) 0.85834(7) 0.0519(6) Uani 1 1 d . . .
H1A H 0.3754 0.1759 0.8494 0.078 Uiso 1 1 calc R . .
P1 P 0.64502(12) 0.23503(8) 0.86704(2) 0.0348(2) Uani 1 1 d . . .
Cl1 Cl 0.32780(13) 0.42312(10) 0.90820(2) 0.0537(2) Uani 1 1 d . . .
Cl2 Cl 0.30896(13) 0.39152(11) 0.81835(2) 0.0568(3) Uani 1 1 d . . .
Ru1 Ru 0.55770(3) 0.48047(2) 0.860739(6) 0.03288(8) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
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
C1 C2 1.393(5) . ?
C1 C6 1.406(4) . ?
C1 Ru1 2.204(3) . ?
C1 H1 0.93 . ?
C2 C3 1.426(5) . ?
C2 C7 1.510(4) . ?
C2 Ru1 2.220(3) . ?
C3 C4 1.395(5) . ?
C3 Ru1 2.239(3) . ?
C3 H3 0.93 . ?
C4 C5 1.408(5) . ?
C4 Ru1 2.214(3) . ?
C4 H4 0.93 . ?
C5 C6 1.405(4) . ?
C5 C8 1.519(4) . ?
C5 Ru1 2.221(3) . ?
C6 Ru1 2.177(3) . ?
C6 H6 0.93 . ?
C7 H7A 0.96 . ?
C7 H7B 0.96 . ?
C7 H7C 0.96 . ?
C8 C10 1.504(5) . ?
C8 C9 1.512(6) . ?
C8 H8 0.98 . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C11 C16 1.382(5) . ?
C11 C12 1.379(5) . ?
C11 P1 1.808(3) . ?
C12 C13 1.384(5) . ?
C12 H12 0.93 . ?
C13 C14 1.343(7) . ?
C13 H13 0.93 . ?
C14 C15 1.375(6) . ?
C14 H14 0.93 . ?
C15 C16 1.384(5) . ?
C15 H15 0.93 . ?
C16 H16 0.93 . ?
C17 C18 1.533(4) . ?
C17 C22 1.537(4) . ?
C17 P1 1.820(3) . ?
C17 H17 0.98 . ?
C18 C19 1.522(4) . ?
C18 H18A 0.97 . ?
C18 H18B 0.97 . ?
C19 C20 1.518(4) . ?
C19 H19A 0.97 . ?
C19 H19B 0.97 . ?
C20 C21 1.508(4) . ?
C20 H20A 0.97 . ?
C20 H20B 0.97 . ?
C21 C22 1.523(4) . ?
C21 H21A 0.97 . ?
C21 H21B 0.97 . ?
C22 H22A 0.97 . ?
C22 H22B 0.97 . ?
O1 P1 1.601(2) . ?
O1 H1A 0.82 . ?
P1 Ru1 2.3342(8) . ?
Cl1 Ru1 2.3966(8) . ?
Cl2 Ru1 2.4389(9) . ?

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
C2 C1 C6 120.7(3) . . ?
C2 C1 Ru1 72.29(19) . . ?
C6 C1 Ru1 70.26(17) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
Ru1 C1 H1 130.5 . . ?
C1 C2 C3 118.7(3) . . ?
C1 C2 C7 122.3(4) . . ?
C3 C2 C7 119.0(4) . . ?
C1 C2 Ru1 71.00(18) . . ?
C3 C2 Ru1 72.09(18) . . ?
C7 C2 Ru1 128.6(2) . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 Ru1 70.76(18) . . ?
C2 C3 Ru1 70.62(19) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
Ru1 C3 H3 131.1 . . ?
C3 C4 C5 122.3(3) . . ?
C3 C4 Ru1 72.74(19) . . ?
C5 C4 Ru1 71.78(18) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
Ru1 C4 H4 129.2 . . ?
C6 C5 C4 117.2(3) . . ?
C6 C5 C8 118.6(3) . . ?
C4 C5 C8 124.0(3) . . ?
C6 C5 Ru1 69.67(17) . . ?
C4 C5 Ru1 71.20(18) . . ?
C8 C5 Ru1 134.2(2) . . ?
C1 C6 C5 121.5(3) . . ?
C1 C6 Ru1 72.30(18) . . ?
C5 C6 Ru1 73.10(18) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
Ru1 C6 H6 127.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C8 C9 109.9(3) . . ?
C10 C8 C5 109.0(3) . . ?
C9 C8 C5 113.5(3) . . ?
C10 C8 H8 108.1 . . ?
C9 C8 H8 108.1 . . ?
C5 C8 H8 108.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 119.5(3) . . ?
C16 C11 P1 120.2(3) . . ?
C12 C11 P1 120.3(3) . . ?
C11 C12 C13 120.0(5) . . ?
C11 C12 H12 120 . . ?
C13 C12 H12 120 . . ?
C14 C13 C12 120.4(5) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.7(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 119.9(5) . . ?
C14 C15 H15 120 . . ?
C16 C15 H15 120 . . ?
C15 C16 C11 119.6(4) . . ?
C15 C16 H16 120.2 . . ?
C11 C16 H16 120.2 . . ?
C18 C17 C22 109.7(2) . . ?
C18 C17 P1 113.6(2) . . ?
C22 C17 P1 110.7(2) . . ?
C18 C17 H17 107.5 . . ?
C22 C17 H17 107.5 . . ?
P1 C17 H17 107.5 . . ?
C19 C18 C17 112.9(3) . . ?
C19 C18 H18A 109 . . ?
C17 C18 H18A 109 . . ?
C19 C18 H18B 109 . . ?
C17 C18 H18B 109 . . ?
H18A C18 H18B 107.8 . . ?
C18 C19 C20 112.0(3) . . ?
C18 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C21 C20 C19 110.9(3) . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108 . . ?
C20 C21 C22 111.5(3) . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108 . . ?
C21 C22 C17 111.4(3) . . ?
C21 C22 H22A 109.3 . . ?
C17 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C17 C22 H22B 109.3 . . ?
H22A C22 H22B 108 . . ?
P1 O1 H1A 109.5 . . ?
O1 P1 C11 102.22(14) . . ?
O1 P1 C17 103.00(13) . . ?
C11 P1 C17 104.78(14) . . ?
O1 P1 Ru1 111.65(9) . . ?
C11 P1 Ru1 115.67(10) . . ?
C17 P1 Ru1 117.69(10) . . ?
C6 Ru1 C1 37.44(11) . . ?
C6 Ru1 C4 66.28(12) . . ?
C1 Ru1 C4 78.09(13) . . ?
C6 Ru1 C2 67.17(12) . . ?
C1 Ru1 C2 36.70(12) . . ?
C4 Ru1 C2 66.69(14) . . ?
C6 Ru1 C5 37.23(11) . . ?
C1 Ru1 C5 67.29(12) . . ?
C4 Ru1 C5 37.01(12) . . ?
C2 Ru1 C5 79.87(12) . . ?
C6 Ru1 C3 78.56(12) . . ?
C1 Ru1 C3 66.15(13) . . ?
C4 Ru1 C3 36.50(12) . . ?
C2 Ru1 C3 37.29(13) . . ?
C5 Ru1 C3 66.78(12) . . ?
C6 Ru1 P1 93.03(8) . . ?
C1 Ru1 P1 102.79(9) . . ?
C4 Ru1 P1 145.24(10) . . ?
C2 Ru1 P1 132.53(11) . . ?
C5 Ru1 P1 110.57(9) . . ?
C3 Ru1 P1 168.92(10) . . ?
C6 Ru1 Cl1 130.30(8) . . ?
C1 Ru1 Cl1 165.54(9) . . ?
C4 Ru1 Cl1 89.31(10) . . ?
C2 Ru1 Cl1 142.54(11) . . ?
C5 Ru1 Cl1 98.36(9) . . ?
C3 Ru1 Cl1 107.44(10) . . ?
P1 Ru1 Cl1 83.49(3) . . ?
C6 Ru1 Cl2 143.57(8) . . ?
C1 Ru1 Cl2 107.54(9) . . ?
C4 Ru1 Cl2 128.01(10) . . ?
C2 Ru1 Cl2 87.32(9) . . ?
C5 Ru1 Cl2 163.78(9) . . ?
C3 Ru1 Cl2 97.01(10) . . ?
P1 Ru1 Cl2 85.43(3) . . ?
Cl1 Ru1 Cl2 85.76(3) . . ?

# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo009
_database_code_depnum_ccdc_archive 'CCDC 1434232'

_audit_update_record             
;
2015-10-29 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;

_audit_creation_date             2013-01-11T09:38:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H29 Cl2 O1 P1 Ru1'
_chemical_formula_sum            'C20 H29 Cl2 O1 P1 Ru1'
_chemical_formula_weight         488.37
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.8668(3)
_cell_length_b                   12.4679(2)
_cell_length_c                   13.8511(2)
_cell_angle_alpha                90
_cell_angle_beta                 117.497(1)
_cell_angle_gamma                90
_cell_volume                     2124.20(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    17108
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      29
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_special_details           ?

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_T_max  0.889

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'Omega + Phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_number            17108
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         29
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.892
_reflns_number_total             5043
_reflns_number_gt                3515
_reflns_threshold_expression     >2σ(I)
_diffrn_reflns_reduction_process 
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0291P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5043
_refine_ls_number_parameters     229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0758
_refine_ls_wR_factor_gt          0.0679
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_restrained_S_all      0.961
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.66
_refine_diff_density_rms         0.103

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_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 0.3694(2) 0.6983(2) 0.2140(2) 0.0360(6) Uani 1 1 d . . .
H1 H 0.3634 0.7614 0.1759 0.043 Uiso 1 1 calc R . .
C2 C 0.4708(2) 0.6672(2) 0.2970(2) 0.0393(6) Uani 1 1 d . . .
C3 C 0.4777(2) 0.5675(2) 0.3496(2) 0.0417(7) Uani 1 1 d . . .
H3 H 0.545 0.5433 0.4022 0.05 Uiso 1 1 calc R . .
C4 C 0.3864(2) 0.5060(2) 0.3243(2) 0.0401(7) Uani 1 1 d . . .
H4 H 0.3932 0.4415 0.3607 0.048 Uiso 1 1 calc R . .
C5 C 0.2814(2) 0.5394(2) 0.2431(2) 0.0340(6) Uani 1 1 d . . .
C6 C 0.2756(2) 0.6350(2) 0.18728(19) 0.0338(6) Uani 1 1 d . . .
H6 H 0.209 0.6572 0.1318 0.041 Uiso 1 1 calc R . .
C7 C 0.5700(3) 0.7350(3) 0.3276(3) 0.0604(9) Uani 1 1 d . . .
H7A H 0.6189 0.6989 0.3071 0.091 Uiso 1 1 calc R . .
H7B H 0.6054 0.7469 0.4048 0.091 Uiso 1 1 calc R . .
H7C H 0.5491 0.8027 0.2906 0.091 Uiso 1 1 calc R . .
C8 C 0.1835(2) 0.4702(2) 0.2190(3) 0.0486(7) Uani 1 1 d . . .
H8 H 0.192 0.4436 0.2891 0.058 Uiso 1 1 calc R . .
C9 C 0.1827(4) 0.3741(4) 0.1539(5) 0.120(2) Uani 1 1 d . . .
H9A H 0.1224 0.3288 0.1425 0.18 Uiso 1 1 calc R . .
H9B H 0.2493 0.3349 0.1927 0.18 Uiso 1 1 calc R . .
H9C H 0.176 0.3968 0.0849 0.18 Uiso 1 1 calc R . .
C10 C 0.0760(3) 0.5277(3) 0.1653(4) 0.1009(16) Uani 1 1 d . . .
H10A H 0.0658 0.5576 0.0974 0.151 Uiso 1 1 calc R . .
H10B H 0.0753 0.5842 0.212 0.151 Uiso 1 1 calc R . .
H10C H 0.0185 0.478 0.1523 0.151 Uiso 1 1 calc R . .
C11 C 0.1140(2) 0.8256(2) 0.2097(2) 0.0344(6) Uani 1 1 d . . .
C12 C 0.0141(2) 0.8054(2) 0.2059(3) 0.0467(7) Uani 1 1 d . . .
H12 H 0.0108 0.7858 0.269 0.056 Uiso 1 1 calc R . .
C13 C -0.0808(3) 0.8143(3) 0.1088(3) 0.0608(9) Uani 1 1 d . . .
H13 H -0.1474 0.8004 0.1073 0.073 Uiso 1 1 calc R . .
C14 C -0.0772(3) 0.8435(3) 0.0143(3) 0.0605(10) Uani 1 1 d . . .
H14 H -0.1413 0.8508 -0.0503 0.073 Uiso 1 1 calc R . .
C15 C 0.0215(3) 0.8618(2) 0.0161(2) 0.0505(8) Uani 1 1 d . . .
H15 H 0.0244 0.8803 -0.0475 0.061 Uiso 1 1 calc R . .
C16 C 0.1163(2) 0.8525(2) 0.1130(2) 0.0419(7) Uani 1 1 d . . .
H16 H 0.1828 0.8644 0.1137 0.05 Uiso 1 1 calc R . .
C17 C 0.2900(2) 0.9627(2) 0.3579(2) 0.0384(6) Uani 1 1 d . . .
C18 C 0.3514(3) 0.9860(3) 0.4804(2) 0.0555(8) Uani 1 1 d . . .
H18A H 0.4052 0.9314 0.5157 0.083 Uiso 1 1 calc R . .
H18B H 0.3012 0.9866 0.5101 0.083 Uiso 1 1 calc R . .
H18C H 0.3865 1.0546 0.4919 0.083 Uiso 1 1 calc R . .
C19 C 0.3667(3) 0.9751(3) 0.3076(3) 0.0539(8) Uani 1 1 d . . .
H19A H 0.3967 1.0462 0.3213 0.081 Uiso 1 1 calc R . .
H19B H 0.3273 0.9633 0.2305 0.081 Uiso 1 1 calc R . .
H19C H 0.4245 0.9236 0.3393 0.081 Uiso 1 1 calc R . .
C20 C 0.1959(3) 1.0436(3) 0.3060(3) 0.0613(9) Uani 1 1 d . . .
H20A H 0.2243 1.1152 0.322 0.092 Uiso 1 1 calc R . .
H20B H 0.1458 1.0328 0.335 0.092 Uiso 1 1 calc R . .
H20C H 0.159 1.0332 0.2286 0.092 Uiso 1 1 calc R . .
Cl1 Cl 0.27198(7) 0.59427(6) 0.47033(6) 0.04853(19) Uani 1 1 d . . .
Cl2 Cl 0.48906(6) 0.74454(6) 0.52997(5) 0.04758(19) Uani 1 1 d . . .
O1 O 0.18918(18) 0.81708(16) 0.42439(16) 0.0436(5) Uani 1 1 d . . .
H1O H 0.204(3) 0.763(3) 0.449(3) 0.065 Uiso 1 1 d . . .
P1 P 0.23811(5) 0.82158(5) 0.33929(5) 0.02964(15) Uani 1 1 d . . .
Ru1 Ru 0.351170(17) 0.671585(16) 0.361222(15) 0.02859(7) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
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
C1 C2 1.399(4) . ?
C1 C6 1.417(4) . ?
C1 Ru1 2.193(2) . ?
C1 H1 0.93 . ?
C2 C3 1.422(4) . ?
C2 C7 1.499(4) . ?
C2 Ru1 2.215(3) . ?
C3 C4 1.380(4) . ?
C3 Ru1 2.246(3) . ?
C3 H3 0.93 . ?
C4 C5 1.430(4) . ?
C4 Ru1 2.235(3) . ?
C4 H4 0.93 . ?
C5 C6 1.402(4) . ?
C5 C8 1.510(4) . ?
C5 Ru1 2.207(2) . ?
C6 Ru1 2.186(2) . ?
C6 H6 0.93 . ?
C7 H7A 0.96 . ?
C7 H7B 0.96 . ?
C7 H7C 0.96 . ?
C8 C9 1.497(4) . ?
C8 C10 1.505(5) . ?
C8 H8 0.98 . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C11 C12 1.383(4) . ?
C11 C16 1.395(4) . ?
C11 P1 1.826(3) . ?
C12 C13 1.385(5) . ?
C12 H12 0.93 . ?
C13 C14 1.382(5) . ?
C13 H13 0.93 . ?
C14 C15 1.376(5) . ?
C14 H14 0.93 . ?
C15 C16 1.383(4) . ?
C15 H15 0.93 . ?
C16 H16 0.93 . ?
C17 C19 1.526(4) . ?
C17 C18 1.534(4) . ?
C17 C20 1.539(4) . ?
C17 P1 1.873(3) . ?
C18 H18A 0.96 . ?
C18 H18B 0.96 . ?
C18 H18C 0.96 . ?
C19 H19A 0.96 . ?
C19 H19B 0.96 . ?
C19 H19C 0.96 . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
Cl1 Ru1 2.4395(7) . ?
Cl2 Ru1 2.4124(7) . ?
O1 P1 1.6098(19) . ?
O1 H1O 0.74(4) . ?
P1 Ru1 2.3680(7) . ?

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
C2 C1 C6 120.9(2) . . ?
C2 C1 Ru1 72.39(15) . . ?
C6 C1 Ru1 70.87(13) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
Ru1 C1 H1 129.7 . . ?
C1 C2 C3 117.9(3) . . ?
C1 C2 C7 121.3(3) . . ?
C3 C2 C7 120.8(3) . . ?
C1 C2 Ru1 70.62(15) . . ?
C3 C2 Ru1 72.60(15) . . ?
C7 C2 Ru1 129.16(19) . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 Ru1 71.61(15) . . ?
C2 C3 Ru1 70.25(15) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
Ru1 C3 H3 131.8 . . ?
C3 C4 C5 121.3(3) . . ?
C3 C4 Ru1 72.52(16) . . ?
C5 C4 Ru1 70.15(14) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
Ru1 C4 H4 130.7 . . ?
C6 C5 C4 117.4(2) . . ?
C6 C5 C8 123.1(2) . . ?
C4 C5 C8 119.5(2) . . ?
C6 C5 Ru1 70.60(14) . . ?
C4 C5 Ru1 72.30(15) . . ?
C8 C5 Ru1 129.18(18) . . ?
C5 C6 C1 121.1(2) . . ?
C5 C6 Ru1 72.17(14) . . ?
C1 C6 Ru1 71.36(13) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
Ru1 C6 H6 129.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C10 110.7(3) . . ?
C9 C8 C5 110.2(3) . . ?
C10 C8 C5 114.9(3) . . ?
C9 C8 H8 106.8 . . ?
C10 C8 H8 106.8 . . ?
C5 C8 H8 106.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 118.2(3) . . ?
C12 C11 P1 120.4(2) . . ?
C16 C11 P1 121.4(2) . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 119.7(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C11 121.3(3) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
C19 C17 C18 109.7(3) . . ?
C19 C17 C20 109.8(2) . . ?
C18 C17 C20 108.1(2) . . ?
C19 C17 P1 109.69(19) . . ?
C18 C17 P1 108.20(19) . . ?
C20 C17 P1 111.3(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P1 O1 H1O 104(3) . . ?
O1 P1 C11 101.28(12) . . ?
O1 P1 C17 101.34(11) . . ?
C11 P1 C17 103.74(12) . . ?
O1 P1 Ru1 110.88(8) . . ?
C11 P1 Ru1 114.55(8) . . ?
C17 P1 Ru1 122.33(10) . . ?
C6 Ru1 C1 37.77(10) . . ?
C6 Ru1 C5 37.23(9) . . ?
C1 Ru1 C5 67.86(10) . . ?
C6 Ru1 C2 67.62(10) . . ?
C1 Ru1 C2 36.99(10) . . ?
C5 Ru1 C2 80.61(10) . . ?
C6 Ru1 C4 66.36(10) . . ?
C1 Ru1 C4 78.25(10) . . ?
C5 Ru1 C4 37.55(10) . . ?
C2 Ru1 C4 66.55(10) . . ?
C6 Ru1 C3 78.10(10) . . ?
C1 Ru1 C3 65.95(10) . . ?
C5 Ru1 C3 66.73(10) . . ?
C2 Ru1 C3 37.15(10) . . ?
C4 Ru1 C3 35.87(10) . . ?
C6 Ru1 P1 94.08(7) . . ?
C1 Ru1 P1 96.56(7) . . ?
C5 Ru1 P1 117.21(7) . . ?
C2 Ru1 P1 122.82(8) . . ?
C4 Ru1 P1 154.41(8) . . ?
C3 Ru1 P1 159.97(8) . . ?
C6 Ru1 Cl2 155.33(7) . . ?
C1 Ru1 Cl2 117.62(7) . . ?
C5 Ru1 Cl2 151.66(7) . . ?
C2 Ru1 Cl2 89.60(7) . . ?
C4 Ru1 Cl2 114.28(7) . . ?
C3 Ru1 Cl2 89.50(7) . . ?
P1 Ru1 Cl2 90.47(2) . . ?
C6 Ru1 Cl1 118.44(7) . . ?
C1 Ru1 Cl1 156.09(7) . . ?
C5 Ru1 Cl1 89.75(7) . . ?
C2 Ru1 Cl1 150.88(8) . . ?
C4 Ru1 Cl1 89.15(7) . . ?
C3 Ru1 Cl1 113.94(8) . . ?
P1 Ru1 Cl1 86.03(2) . . ?
Cl2 Ru1 Cl1 86.04(3) . . ?

# END of CIF

