# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_rupm1
_database_code_depnum_ccdc_archive 'CCDC 1052545'
_audit_update_record             
;
2015-05-07 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;

_audit_creation_date             2014-12-04T13:06:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
(OC-6-12)-dichlorobis{[4-(tetrahydro-1,4-oxazino-?N)methyl]diphenylphosphine-?P}ruthenium(II)
_chemical_formula_sum            'C34 H40 Cl2 N2 O2 P2 Ru'
_chemical_formula_weight         742.59

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

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

_cell_length_a                   11.7180(3)
_cell_length_b                   10.6960(3)
_cell_length_c                   13.4140(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.386(2)
_cell_angle_gamma                90
_cell_volume                     1628.54(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    761
_cell_measurement_theta_min      2.8055
_cell_measurement_theta_max      28.6135

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

_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_description       block
_exptl_crystal_colour            yellow-orange

_exptl_crystal_density_diffrn    1.514
_exptl_crystal_F_000             764
_exptl_special_details           
;
 ?
;

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


_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_min  0.57884
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

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

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_number            13237
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.812
_diffrn_reflns_theta_max         27.462
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             3718
_reflns_number_gt                3147
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'


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

_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0325P)²+1.0523P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3718
_refine_ls_number_parameters     196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0703
_refine_ls_wR_factor_gt          0.0656
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.078

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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 -0.09520(19) 0.1399(2) -0.18363(16) 0.0187(4) Uani 1 1 d . . . . .
H1A H -0.1473 0.1299 -0.2517 0.022 Uiso 1 1 calc R U . . .
H1B H -0.0629 0.2239 -0.1768 0.022 Uiso 1 1 calc R U . . .
C11 C 0.10915(18) 0.1003(2) -0.18393(17) 0.0191(4) Uani 1 1 d . . . . .
H11A H 0.1381 0.1653 -0.1336 0.023 Uiso 1 1 calc R U . . .
H11B H 0.0891 0.1387 -0.2515 0.023 Uiso 1 1 calc R U . . .
C12 C 0.20457(19) 0.0047(2) -0.17938(17) 0.0211(4) Uani 1 1 d . . . . .
H12B H 0.2730 0.0453 -0.1934 0.025 Uiso 1 1 calc R U . . .
H12A H 0.2277 -0.0302 -0.1106 0.025 Uiso 1 1 calc R U . . .
C13 C 0.0661(2) -0.1529(2) -0.23061(18) 0.0224(5) Uani 1 1 d . . . . .
H13B H 0.0873 -0.1885 -0.1620 0.027 Uiso 1 1 calc R U . . .
H13A H 0.0405 -0.2205 -0.2792 0.027 Uiso 1 1 calc R U . . .
C14 C -0.03394(19) -0.0612(2) -0.23842(16) 0.0193(4) Uani 1 1 d . . . . .
H14A H -0.0566 -0.0272 -0.3076 0.023 Uiso 1 1 calc R U . . .
H14B H -0.1016 -0.1044 -0.2254 0.023 Uiso 1 1 calc R U . . .
C31 C -0.31083(18) 0.0314(2) -0.14629(17) 0.0178(4) Uani 1 1 d . . . . .
C32 C -0.3784(2) 0.0802(2) -0.23838(18) 0.0226(5) Uani 1 1 d . . . . .
H32 H -0.3497 0.1471 -0.2693 0.027 Uiso 1 1 calc R U . . .
C33 C -0.4882(2) 0.0300(2) -0.2845(2) 0.0275(5) Uani 1 1 d . . . . .
H33 H -0.5325 0.0628 -0.3462 0.033 Uiso 1 1 calc R U . . .
C34A C -0.5313(2) -0.0689(2) -0.2384(2) 0.0285(5) Uani 1 1 d . . . . .
H34 H -0.6050 -0.1024 -0.2690 0.034 Uiso 1 1 calc R U . . .
C34 C -0.4648(2) -0.1180(2) -0.1467(2) 0.0272(5) Uani 1 1 d . . . . .
H35 H -0.4943 -0.1841 -0.1156 0.033 Uiso 1 1 calc R U . . .
C35 C -0.35404(19) -0.0692(2) -0.10093(18) 0.0211(4) Uani 1 1 d . . . . .
H36 H -0.3090 -0.1038 -0.0402 0.025 Uiso 1 1 calc R U . . .
C21 C -0.22539(19) 0.25709(19) -0.04812(16) 0.0172(4) Uani 1 1 d . . . . .
C22 C -0.1662(2) 0.3696(2) -0.05464(18) 0.0218(5) Uani 1 1 d . . . . .
H22 H -0.0998 0.3695 -0.0808 0.026 Uiso 1 1 calc R U . . .
C23 C -0.2060(2) 0.4813(2) -0.02230(18) 0.0246(5) Uani 1 1 d . . . . .
H23 H -0.1667 0.5554 -0.0281 0.030 Uiso 1 1 calc R U . . .
C24 C -0.3031(2) 0.4831(2) 0.01830(17) 0.0246(5) Uani 1 1 d . . . . .
H24 H -0.3282 0.5578 0.0415 0.030 Uiso 1 1 calc R U . . .
C25 C -0.3634(2) 0.3725(2) 0.02429(18) 0.0257(5) Uani 1 1 d . . . . .
H25 H -0.4295 0.3734 0.0509 0.031 Uiso 1 1 calc R U . . .
C26 C -0.3254(2) 0.2608(2) -0.00921(17) 0.0210(4) Uani 1 1 d . . . . .
H26 H -0.3670 0.1876 -0.0057 0.025 Uiso 1 1 calc R U . . .
N1 N 0.00110(15) 0.04271(17) -0.16301(13) 0.0161(3) Uani 1 1 d . . . . .
O1 O 0.16701(14) -0.09359(15) -0.25158(12) 0.0237(3) Uani 1 1 d . . . . .
Ru1 Ru 0.0000 0.0000 0.0000 0.01331(7) Uani 1 2 d S . P . .
Cl1 Cl 0.08548(4) 0.20524(4) 0.04293(4) 0.01781(11) Uani 1 1 d . . . . .
P1 P -0.17158(5) 0.10566(5) -0.08244(4) 0.01473(11) Uani 1 1 d . . . . .



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

_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 N1 1.508(3) . ?
C1 P1 1.839(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C11 N1 1.496(3) . ?
C11 C12 1.505(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O1 1.423(3) . ?
C12 H12B 0.9700 . ?
C12 H12A 0.9700 . ?
C13 O1 1.430(3) . ?
C13 C14 1.512(3) . ?
C13 H13B 0.9700 . ?
C13 H13A 0.9700 . ?
C14 N1 1.491(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C31 C35 1.392(3) . ?
C31 C32 1.393(3) . ?
C31 P1 1.825(2) . ?
C32 C33 1.390(3) . ?
C32 H32 0.9300 . ?
C33 C34A 1.382(4) . ?
C33 H33 0.9300 . ?
C34A C34 1.386(4) . ?
C34A H34 0.9300 . ?
C34 C35 1.392(3) . ?
C34 H35 0.9300 . ?
C35 H36 0.9300 . ?
C21 C26 1.397(3) . ?
C21 C22 1.402(3) . ?
C21 P1 1.838(2) . ?
C22 C23 1.390(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.379(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.390(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.389(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
N1 Ru1 2.2370(17) . ?
Ru1 N1 2.2370(17) 3 ?
Ru1 P1 2.3319(5) . ?
Ru1 P1 2.3319(5) 3 ?
Ru1 Cl1 2.4223(5) 3 ?
Ru1 Cl1 2.4223(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 P1 101.93(13) . . ?
N1 C1 H1A 111.4 . . ?
P1 C1 H1A 111.4 . . ?
N1 C1 H1B 111.4 . . ?
P1 C1 H1B 111.4 . . ?
H1A C1 H1B 109.2 . . ?
N1 C11 C12 111.57(17) . . ?
N1 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
N1 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
O1 C12 C11 111.91(18) . . ?
O1 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
O1 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
H12B C12 H12A 107.9 . . ?
O1 C13 C14 111.29(18) . . ?
O1 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
O1 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
H13B C13 H13A 108.0 . . ?
N1 C14 C13 111.02(17) . . ?
N1 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
N1 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C35 C31 C32 119.3(2) . . ?
C35 C31 P1 120.73(17) . . ?
C32 C31 P1 119.86(17) . . ?
C33 C32 C31 120.6(2) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34A C33 C32 119.9(2) . . ?
C34A C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34A C34 119.9(2) . . ?
C33 C34A H34 120.0 . . ?
C34 C34A H34 120.0 . . ?
C34A C34 C35 120.5(2) . . ?
C34A C34 H35 119.8 . . ?
C35 C34 H35 119.8 . . ?
C34 C35 C31 119.8(2) . . ?
C34 C35 H36 120.1 . . ?
C31 C35 H36 120.1 . . ?
C26 C21 C22 118.2(2) . . ?
C26 C21 P1 119.37(16) . . ?
C22 C21 P1 122.34(17) . . ?
C23 C22 C21 120.6(2) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 120.6(2) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.4(2) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 120.4(2) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C21 120.8(2) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C14 N1 C11 106.44(16) . . ?
C14 N1 C1 108.79(16) . . ?
C11 N1 C1 108.15(16) . . ?
C14 N1 Ru1 116.33(13) . . ?
C11 N1 Ru1 118.57(13) . . ?
C1 N1 Ru1 97.71(11) . . ?
C12 O1 C13 108.97(16) . . ?
N1 Ru1 N1 180.0 3 . ?
N1 Ru1 P1 110.42(5) 3 . ?
N1 Ru1 P1 69.58(5) . . ?
N1 Ru1 P1 69.59(5) 3 3 ?
N1 Ru1 P1 110.42(5) . 3 ?
P1 Ru1 P1 180.0 . 3 ?
N1 Ru1 Cl1 86.84(5) 3 3 ?
N1 Ru1 Cl1 93.16(5) . 3 ?
P1 Ru1 Cl1 93.989(18) . 3 ?
P1 Ru1 Cl1 86.011(18) 3 3 ?
N1 Ru1 Cl1 93.16(5) 3 . ?
N1 Ru1 Cl1 86.84(5) . . ?
P1 Ru1 Cl1 86.011(18) . . ?
P1 Ru1 Cl1 93.990(18) 3 . ?
Cl1 Ru1 Cl1 180.0 3 . ?
C31 P1 C21 100.29(10) . . ?
C31 P1 C1 106.41(10) . . ?
C21 P1 C1 105.65(10) . . ?
C31 P1 Ru1 125.21(7) . . ?
C21 P1 Ru1 128.13(7) . . ?
C1 P1 Ru1 85.76(7) . . ?


loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C11 C12 O1 58.8(2) . . . . ?
O1 C13 C14 N1 -60.4(2) . . . . ?
C35 C31 C32 C33 0.5(3) . . . . ?
P1 C31 C32 C33 -175.73(17) . . . . ?
C31 C32 C33 C34A 0.4(3) . . . . ?
C32 C33 C34A C34 -0.3(3) . . . . ?
C33 C34A C34 C35 -0.6(3) . . . . ?
C34A C34 C35 C31 1.4(3) . . . . ?
C32 C31 C35 C34 -1.3(3) . . . . ?
P1 C31 C35 C34 174.81(17) . . . . ?
C26 C21 C22 C23 0.5(3) . . . . ?
P1 C21 C22 C23 -176.23(17) . . . . ?
C21 C22 C23 C24 1.1(3) . . . . ?
C22 C23 C24 C25 -1.7(4) . . . . ?
C23 C24 C25 C26 0.7(4) . . . . ?
C24 C25 C26 C21 0.9(3) . . . . ?
C22 C21 C26 C25 -1.5(3) . . . . ?
P1 C21 C26 C25 175.38(17) . . . . ?
C13 C14 N1 C11 56.1(2) . . . . ?
C13 C14 N1 C1 172.43(17) . . . . ?
C13 C14 N1 Ru1 -78.51(19) . . . . ?
C12 C11 N1 C14 -55.4(2) . . . . ?
C12 C11 N1 C1 -172.15(17) . . . . ?
C12 C11 N1 Ru1 78.0(2) . . . . ?
P1 C1 N1 C14 101.41(16) . . . . ?
P1 C1 N1 C11 -143.36(14) . . . . ?
P1 C1 N1 Ru1 -19.84(12) . . . . ?
C11 C12 O1 C13 -58.8(2) . . . . ?
C14 C13 O1 C12 59.5(2) . . . . ?
C35 C31 P1 C21 -110.49(18) . . . . ?
C32 C31 P1 C21 65.64(19) . . . . ?
C35 C31 P1 C1 139.68(18) . . . . ?
C32 C31 P1 C1 -44.2(2) . . . . ?
C35 C31 P1 Ru1 43.2(2) . . . . ?
C32 C31 P1 Ru1 -140.71(15) . . . . ?
C26 C21 P1 C31 42.22(19) . . . . ?
C22 C21 P1 C31 -141.07(19) . . . . ?
C26 C21 P1 C1 152.65(17) . . . . ?
C22 C21 P1 C1 -30.6(2) . . . . ?
C26 C21 P1 Ru1 -110.33(17) . . . . ?
C22 C21 P1 Ru1 66.4(2) . . . . ?
N1 C1 P1 C31 -106.64(14) . . . . ?
N1 C1 P1 C21 147.35(13) . . . . ?
N1 C1 P1 Ru1 18.87(12) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# 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_rupm1a
_database_code_depnum_ccdc_archive 'CCDC 1052546'
_audit_update_record             
;
2015-05-07 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;

_audit_creation_date             2015-03-14T06:35:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
(OC-6-33)-bis(acetonitrile)dichlorobis{[4-(tetrahydro-1,4-oxazino)methyl]diphenylphosphine-?P}ruthenium(II)
_chemical_formula_moiety         'C38 H46 Cl2 N4 O2 P2 Ru, 2(C2 H3 N)'
_chemical_formula_sum            'C42 H52 Cl2 N6 O2 P2 Ru'
_chemical_formula_weight         906.8

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   11.7701(3)
_cell_length_b                   15.4658(4)
_cell_length_c                   23.8880(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.725(2)
_cell_angle_gamma                90
_cell_volume                     4257.69(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_wavelength     0.71073
_cell_measurement_reflns_used    4757
_cell_measurement_theta_max      31.82
_cell_measurement_theta_min      3.02

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

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             1880

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

_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_min  0.97827
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_shelx_estimated_absorpt_T_min   0.887
_shelx_estimated_absorpt_T_max   0.97

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_unetI/netI     0.039
_diffrn_reflns_number            9470
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.024
_diffrn_reflns_theta_max         31.893
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.822
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.822
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.822
_diffrn_orient_matrix_UB_11      -0.0608788000
_diffrn_orient_matrix_UB_12      -0.0006239000
_diffrn_orient_matrix_UB_13      -0.0018016000
_diffrn_orient_matrix_UB_21      0.0008781000
_diffrn_orient_matrix_UB_22      0.0450350000
_diffrn_orient_matrix_UB_23      0.0056853000
_diffrn_orient_matrix_UB_31      -0.0089236000
_diffrn_orient_matrix_UB_32      0.0086529000
_diffrn_orient_matrix_UB_33      -0.0297416000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -91.00    9.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.2777  -77.0000 -150.0000 100

#__ type_ start__ end____ width___ exp.time_
  2 omega   35.00  107.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       23.0277  178.0000  120.0000 72

;
_reflns_Friedel_coverage         0
_reflns_number_total             6038
_reflns_number_gt                5071
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
'CrysalisPro  Version 1.171.33.66 (Agilent Technologies, 2010)'
_computing_cell_refinement       
'CrysalisPro  Version 1.171.33.66 (Agilent Technologies, 2010)'
_computing_data_reduction        
'CrysalisPro  Version 1.171.33.66 (Agilent Technologies, 2010)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²+7.7969P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6038
_refine_ls_number_parameters     252
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1053
_refine_ls_wR_factor_gt          0.0978
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.11
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.088

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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_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 0.5 0.60650(2) 0.75 0.01667(7) Uani 1 2 d S T P . .
P1 P 0.48571(5) 0.60934(3) 0.84694(2) 0.01554(11) Uani 1 1 d . . . . .
Cl1 Cl 0.64986(6) 0.71670(4) 0.76798(2) 0.03181(15) Uani 1 1 d . . . . .
N4 N 0.3742(2) 0.51817(14) 0.73269(8) 0.0288(5) Uani 1 1 d . . . . .
C21 C 0.35445(19) 0.55580(15) 0.85905(9) 0.0192(4) Uani 1 1 d . . . . .
C31 C 0.60459(19) 0.56047(14) 0.89835(9) 0.0175(4) Uani 1 1 d . . . . .
C22 C 0.2544(2) 0.60180(17) 0.86241(11) 0.0262(5) Uani 1 1 d . . . . .
H22 H 0.2559 0.6619 0.8624 0.031 Uiso 1 1 calc R U . . .
C26 C 0.3489(2) 0.46533(15) 0.85739(9) 0.0230(5) Uani 1 1 d . . . . .
H26 H 0.4146 0.4335 0.8546 0.028 Uiso 1 1 calc R U . . .
C34 C 0.7957(2) 0.50289(15) 0.97951(10) 0.0229(4) Uani 1 1 d . . . . .
H34 H 0.8591 0.4842 1.0067 0.028 Uiso 1 1 calc R U . . .
C32 C 0.7182(2) 0.57874(15) 0.89213(9) 0.0204(4) Uani 1 1 d . . . . .
H32 H 0.7302 0.6102 0.8607 0.025 Uiso 1 1 calc R U . . .
C25 C 0.2459(2) 0.42264(18) 0.85996(10) 0.0291(5) Uani 1 1 d . . . . .
H25 H 0.2431 0.3626 0.8587 0.035 Uiso 1 1 calc R U . . .
C36 C 0.5884(2) 0.51217(15) 0.94561(9) 0.0198(4) Uani 1 1 d . . . . .
H36 H 0.5137 0.4991 0.9502 0.024 Uiso 1 1 calc R U . . .
C33 C 0.8128(2) 0.55018(15) 0.93255(10) 0.0229(4) Uani 1 1 d . . . . .
H33 H 0.8878 0.5628 0.9281 0.028 Uiso 1 1 calc R U . . .
C23 C 0.1523(2) 0.5590(2) 0.86575(12) 0.0349(6) Uani 1 1 d . . . . .
H23 H 0.0866 0.5904 0.8689 0.042 Uiso 1 1 calc R U . . .
C24 C 0.1480(2) 0.4693(2) 0.86433(12) 0.0346(6) Uani 1 1 d . . . . .
H24 H 0.0794 0.4407 0.8663 0.042 Uiso 1 1 calc R U . . .
C41 C 0.2931(3) 0.47511(19) 0.72131(11) 0.0382(7) Uani 1 1 d . . . . .
C42 C 0.1853(3) 0.4246(2) 0.70521(14) 0.0523(9) Uani 1 1 d . . . . .
H42A H 0.1227 0.4555 0.7163 0.079 Uiso 1 1 calc R U . . .
H42B H 0.1949 0.3697 0.7243 0.079 Uiso 1 1 calc R U . . .
H42C H 0.1681 0.4158 0.6646 0.079 Uiso 1 1 calc R U . . .
N1 N 0.47759(15) 0.72081(12) 0.93812(7) 0.0168(3) Uani 1 1 d . . . . .
C1 C 0.4801(2) 0.71929(14) 0.87698(9) 0.0183(4) Uani 1 1 d . . . . .
H1A H 0.5472 0.7516 0.871 0.022 Uiso 1 1 calc R U . . .
H1B H 0.4114 0.7485 0.8561 0.022 Uiso 1 1 calc R U . . .
C35 C 0.6839(2) 0.48345(16) 0.98595(10) 0.0228(4) Uani 1 1 d . . . . .
H35 H 0.6726 0.4512 1.0172 0.027 Uiso 1 1 calc R U . . .
C11 C 0.59216(18) 0.73722(15) 0.97422(9) 0.0192(4) Uani 1 1 d . . . . .
H11A H 0.6192 0.7941 0.9659 0.023 Uiso 1 1 calc R U . . .
H11B H 0.6473 0.6948 0.966 0.023 Uiso 1 1 calc R U . . .
O1 O 0.50251(14) 0.79233(11) 1.05051(7) 0.0235(3) Uani 1 1 d . . . . .
C14 C 0.39616(19) 0.78528(15) 0.95219(9) 0.0200(4) Uani 1 1 d . . . . .
H14A H 0.3195 0.7758 0.9289 0.024 Uiso 1 1 calc R U . . .
H14B H 0.4214 0.8429 0.9444 0.024 Uiso 1 1 calc R U . . .
C13 C 0.39160(19) 0.77725(16) 1.01494(9) 0.0218(4) Uani 1 1 d . . . . .
H13A H 0.3363 0.8187 1.0242 0.026 Uiso 1 1 calc R U . . .
H13B H 0.3651 0.7198 1.0223 0.026 Uiso 1 1 calc R U . . .
C12 C 0.5848(2) 0.73203(16) 1.03661(9) 0.0226(4) Uani 1 1 d . . . . .
H12A H 0.5626 0.6739 1.0452 0.027 Uiso 1 1 calc R U . . .
H12B H 0.6607 0.7438 1.0601 0.027 Uiso 1 1 calc R U . . .
N1A N 0.3713(4) 0.3157(3) 0.6511(2) 0.0880(13) Uani 1 1 d . . . . .
C1A C 0.4573(4) 0.2821(3) 0.6716(2) 0.0729(13) Uani 1 1 d . . . . .
C2A C 0.5601(5) 0.2398(5) 0.6872(3) 0.104(2) Uani 1 1 d . . . . .
H2A1 H 0.5712 0.2024 0.6567 0.157 Uiso 1 1 calc R U . . .
H2A2 H 0.5595 0.206 0.7208 0.157 Uiso 1 1 calc R U . . .
H2A3 H 0.6222 0.281 0.695 0.157 Uiso 1 1 calc R U . . .



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

_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 N4 1.996(2) . ?
Ru1 N4 1.996(2) 2_656 ?
Ru1 P1 2.3561(5) . ?
Ru1 P1 2.3562(5) 2_656 ?
Ru1 Cl1 2.4274(6) 2_656 ?
Ru1 Cl1 2.4274(6) . ?
P1 C31 1.827(2) . ?
P1 C21 1.827(2) . ?
P1 C1 1.852(2) . ?
N4 C41 1.150(4) . ?
C21 C22 1.392(3) . ?
C21 C26 1.401(3) . ?
C31 C36 1.399(3) . ?
C31 C32 1.403(3) . ?
C22 C23 1.389(4) . ?
C26 C25 1.392(3) . ?
C34 C33 1.388(3) . ?
C34 C35 1.389(3) . ?
C32 C33 1.390(3) . ?
C25 C24 1.382(4) . ?
C36 C35 1.396(3) . ?
C23 C24 1.388(4) . ?
C41 C42 1.473(4) . ?
N1 C1 1.467(3) . ?
N1 C11 1.468(3) . ?
N1 C14 1.469(3) . ?
C11 C12 1.512(3) . ?
O1 C13 1.425(3) . ?
O1 C12 1.432(3) . ?
C14 C13 1.516(3) . ?
N1A C1A 1.155(6) . ?
C1A C2A 1.359(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
N4 Ru1 N4 93.59(14) . 2_656 ?
N4 Ru1 P1 91.04(6) . . ?
N4 Ru1 P1 90.42(6) 2_656 . ?
N4 Ru1 P1 90.42(6) . 2_656 ?
N4 Ru1 P1 91.04(6) 2_656 2_656 ?
P1 Ru1 P1 177.86(3) . 2_656 ?
N4 Ru1 Cl1 87.82(7) . 2_656 ?
N4 Ru1 Cl1 177.96(6) 2_656 2_656 ?
P1 Ru1 Cl1 88.075(19) . 2_656 ?
P1 Ru1 Cl1 90.425(19) 2_656 2_656 ?
N4 Ru1 Cl1 177.96(6) . . ?
N4 Ru1 Cl1 87.82(7) 2_656 . ?
P1 Ru1 Cl1 90.43(2) . . ?
P1 Ru1 Cl1 88.07(2) 2_656 . ?
Cl1 Ru1 Cl1 90.81(4) 2_656 . ?
C31 P1 C21 105.24(10) . . ?
C31 P1 C1 101.68(10) . . ?
C21 P1 C1 104.87(10) . . ?
C31 P1 Ru1 117.06(7) . . ?
C21 P1 Ru1 112.25(7) . . ?
C1 P1 Ru1 114.41(7) . . ?
C41 N4 Ru1 172.2(3) . . ?
C22 C21 C26 118.5(2) . . ?
C22 C21 P1 122.01(18) . . ?
C26 C21 P1 118.96(17) . . ?
C36 C31 C32 118.8(2) . . ?
C36 C31 P1 123.51(17) . . ?
C32 C31 P1 117.47(16) . . ?
C23 C22 C21 120.8(2) . . ?
C25 C26 C21 120.5(2) . . ?
C33 C34 C35 120.0(2) . . ?
C33 C32 C31 120.6(2) . . ?
C24 C25 C26 120.2(2) . . ?
C35 C36 C31 120.3(2) . . ?
C34 C33 C32 120.1(2) . . ?
C24 C23 C22 120.2(3) . . ?
C25 C24 C23 119.8(2) . . ?
N4 C41 C42 176.5(4) . . ?
C1 N1 C11 112.72(17) . . ?
C1 N1 C14 112.62(17) . . ?
C11 N1 C14 108.21(16) . . ?
N1 C1 P1 114.20(15) . . ?
C34 C35 C36 120.2(2) . . ?
N1 C11 C12 109.90(17) . . ?
C13 O1 C12 109.66(16) . . ?
N1 C14 C13 109.06(18) . . ?
O1 C13 C14 111.35(17) . . ?
O1 C12 C11 111.76(19) . . ?
N1A C1A C2A 171.0(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C31 P1 C21 C22 134.62(19) . . . . ?
C1 P1 C21 C22 27.8(2) . . . . ?
Ru1 P1 C21 C22 -96.99(18) . . . . ?
C31 P1 C21 C26 -53.97(19) . . . . ?
C1 P1 C21 C26 -160.79(17) . . . . ?
Ru1 P1 C21 C26 74.41(18) . . . . ?
C21 P1 C31 C36 -16.0(2) . . . . ?
C1 P1 C31 C36 93.11(19) . . . . ?
Ru1 P1 C31 C36 -141.47(16) . . . . ?
C21 P1 C31 C32 169.28(17) . . . . ?
C1 P1 C31 C32 -81.59(18) . . . . ?
Ru1 P1 C31 C32 43.83(19) . . . . ?
C26 C21 C22 C23 1.9(3) . . . . ?
P1 C21 C22 C23 173.3(2) . . . . ?
C22 C21 C26 C25 -1.0(3) . . . . ?
P1 C21 C26 C25 -172.70(17) . . . . ?
C36 C31 C32 C33 -0.7(3) . . . . ?
P1 C31 C32 C33 174.24(17) . . . . ?
C21 C26 C25 C24 -0.2(3) . . . . ?
C32 C31 C36 C35 0.5(3) . . . . ?
P1 C31 C36 C35 -174.12(17) . . . . ?
C35 C34 C33 C32 0.5(3) . . . . ?
C31 C32 C33 C34 0.2(3) . . . . ?
C21 C22 C23 C24 -1.6(4) . . . . ?
C26 C25 C24 C23 0.5(4) . . . . ?
C22 C23 C24 C25 0.4(4) . . . . ?
C11 N1 C1 P1 98.68(19) . . . . ?
C14 N1 C1 P1 -138.53(16) . . . . ?
C31 P1 C1 N1 -49.67(17) . . . . ?
C21 P1 C1 N1 59.76(17) . . . . ?
Ru1 P1 C1 N1 -176.82(12) . . . . ?
C33 C34 C35 C36 -0.7(4) . . . . ?
C31 C36 C35 C34 0.2(3) . . . . ?
C1 N1 C11 C12 -176.26(18) . . . . ?
C14 N1 C11 C12 58.5(2) . . . . ?
C1 N1 C14 C13 175.25(18) . . . . ?
C11 N1 C14 C13 -59.5(2) . . . . ?
C12 O1 C13 C14 -58.4(2) . . . . ?
N1 C14 C13 O1 60.5(2) . . . . ?
C13 O1 C12 C11 57.1(2) . . . . ?
N1 C11 C12 O1 -58.1(2) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# 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_rupm3
_database_code_depnum_ccdc_archive 'CCDC 1052556'
_audit_update_record             
;
2015-05-07 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;

_audit_creation_date             2014-11-05T12:39:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
'(OC-6-12)-dichlorobis{tris-[4-(tetrahydro-1,4-oxazino-?N)methyl]phosphine-?P} ruthenium(II)'
_chemical_formula_moiety         'C30 H60 Cl2 N6 O6 P2 Ru'
_chemical_formula_sum            'C30 H60 Cl2 N6 O6 P2 Ru'
_chemical_formula_weight         834.755
_chemical_compound_source        'synthesis as described'

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

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

_cell_length_a                   10.2331(1)
_cell_length_b                   17.3721(2)
_cell_length_c                   10.6544(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.496(1)
_cell_angle_gamma                90
_cell_volume                     1892.24(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    132
_cell_measurement_reflns_used    13497
_cell_measurement_theta_min      4.859
_cell_measurement_theta_max      71.007
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow-orange
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             876
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    5.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
        (compiled Dec  3 2012,18:21:49)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.61988
_exptl_absorpt_correction_T_max  1

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

_diffrn_ambient_temperature      132
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector_area_resol_mean 10.3756
_diffrn_orient_matrix_ub_11      -0.0496509
_diffrn_orient_matrix_ub_12      -0.0510174
_diffrn_orient_matrix_ub_13      0.1061469
_diffrn_orient_matrix_ub_21      0.0790089
_diffrn_orient_matrix_ub_22      -0.0683393
_diffrn_orient_matrix_ub_23      -0.0490306
_diffrn_orient_matrix_ub_31      0.1182828
_diffrn_orient_matrix_ub_32      0.0242595
_diffrn_orient_matrix_ub_33      0.0853924
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_number            27311
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.873
_diffrn_reflns_theta_max         71.322
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_coverage         0
_reflns_number_total             3657
_reflns_number_gt                3284
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
        (compiled Dec  3 2012,18:21:49)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
        (compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
        (compiled Dec  3 2012,18:21:49)
;
_computing_structure_solution    'SHELXS-2008 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0321P)²+1.1855P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3657
_refine_ls_number_parameters     214
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0659
_refine_ls_wR_factor_gt          0.0625
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.062

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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 0.0181 0.0091 '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'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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 0.2464(2) -0.07493(12) 0.0420(2) 0.0231(4) Uani 1 1 d . . . . .
H1A H 0.2884 -0.124 0.0594 0.028 Uiso 1 1 calc R U . . .
H1B H 0.3122 -0.0348 0.0406 0.028 Uiso 1 1 calc R U . . .
C2 C 0.1312(2) -0.18124(11) -0.1408(2) 0.0233(4) Uani 1 1 d . . . . .
H2A H 0.2169 -0.2051 -0.1321 0.028 Uiso 1 1 calc R U . . .
H2B H 0.0752 -0.2054 -0.0811 0.028 Uiso 1 1 calc R U . . .
C3 C 0.2444(2) -0.04366(12) -0.2352(2) 0.0232(4) Uani 1 1 d . . . . .
H3A H 0.1853 -0.0305 -0.3055 0.028 Uiso 1 1 calc R U . . .
H3B H 0.2887 0.0033 -0.2084 0.028 Uiso 1 1 calc R U . . .
C11 C 0.0972(2) -0.13095(12) 0.1898(2) 0.0238(4) Uani 1 1 d . . . . .
H11A H 0.1716 -0.1599 0.224 0.029 Uiso 1 1 calc R U . . .
H11B H 0.0541 -0.1617 0.1241 0.029 Uiso 1 1 calc R U . . .
C12 C 0.0031(2) -0.11555(12) 0.2923(2) 0.0268(5) Uani 1 1 d . . . . .
H12A H -0.0712 -0.0865 0.2582 0.032 Uiso 1 1 calc R U . . .
H12B H -0.0291 -0.164 0.324 0.032 Uiso 1 1 calc R U . . .
C13 C 0.1136(2) -0.00174(12) 0.3471(2) 0.0258(5) Uani 1 1 d . . . . .
H13A H 0.1586 0.026 0.4152 0.031 Uiso 1 1 calc R U . . .
H13B H 0.0401 0.0294 0.317 0.031 Uiso 1 1 calc R U . . .
C14 C 0.2058(2) -0.01300(12) 0.2420(2) 0.0247(4) Uani 1 1 d . . . . .
H14A H 0.2334 0.0369 0.2119 0.03 Uiso 1 1 calc R U . . .
H14B H 0.283 -0.0403 0.2739 0.03 Uiso 1 1 calc R U . . .
C21 C 0.1356(2) -0.26031(13) -0.3277(2) 0.0283(5) Uani 1 1 d . . . . .
H21A H 0.1125 -0.3071 -0.2842 0.034 Uiso 1 1 calc R U . . .
H21B H 0.2301 -0.2555 -0.3237 0.034 Uiso 1 1 calc R U . . .
C22 C 0.0860(2) -0.26416(14) -0.4627(2) 0.0321(5) Uani 1 1 d . . . . .
H22A H 0.1138 -0.2184 -0.5065 0.039 Uiso 1 1 calc R U . . .
H22B H 0.124 -0.3085 -0.5027 0.039 Uiso 1 1 calc R U . . .
C23 C -0.1119(2) -0.20604(13) -0.4110(2) 0.0265(5) Uani 1 1 d . . . . .
H23A H -0.2063 -0.2115 -0.4161 0.032 Uiso 1 1 calc R U . . .
H23B H -0.0898 -0.1586 -0.453 0.032 Uiso 1 1 calc R U . . .
C24 C -0.0652(2) -0.20176(12) -0.2750(2) 0.0253(4) Uani 1 1 d . . . . .
H24A H -0.1052 -0.158 -0.235 0.03 Uiso 1 1 calc R U . . .
H24B H -0.0904 -0.2481 -0.2314 0.03 Uiso 1 1 calc R U . . .
C31 C 0.3666(2) -0.08221(16) -0.4118(2) 0.0346(6) Uani 1 1 d . . . . .
H31A H 0.3995 -0.0302 -0.4211 0.042 Uiso 1 1 calc R U . . .
H31B H 0.2854 -0.0867 -0.4617 0.042 Uiso 1 1 calc R U . . .
C32 C 0.4652(3) -0.13909(18) -0.4583(2) 0.0445(7) Uani 1 1 d . . . . .
H32A H 0.4293 -0.1907 -0.4546 0.053 Uiso 1 1 calc R U . . .
H32B H 0.4822 -0.1279 -0.5453 0.053 Uiso 1 1 calc R U . . .
C33 C 0.5599(2) -0.15180(14) -0.2571(2) 0.0303(5) Uani 1 1 d . . . . .
H33A H 0.6415 -0.15 -0.2073 0.036 Uiso 1 1 calc R U . . .
H33B H 0.5243 -0.2033 -0.2507 0.036 Uiso 1 1 calc R U . . .
C34 C 0.4646(2) -0.09451(13) -0.2051(2) 0.0255(5) Uani 1 1 d . . . . .
H34A H 0.4487 -0.107 -0.1183 0.031 Uiso 1 1 calc R U . . .
H34B H 0.5014 -0.0431 -0.2074 0.031 Uiso 1 1 calc R U . . .
N1 N 0.14332(17) -0.05727(10) 0.13548(16) 0.0216(4) Uani 1 1 d . . . . .
N2 N 0.07694(17) -0.19368(10) -0.26778(16) 0.0217(4) Uani 1 1 d . . . . .
N3 N 0.34230(17) -0.09696(10) -0.27979(16) 0.0231(4) Uani 1 1 d . . . . .
O1 O 0.06640(16) -0.07306(9) 0.39349(14) 0.0302(4) Uani 1 1 d . . . . .
O2 O -0.05371(15) -0.26975(9) -0.47366(15) 0.0301(4) Uani 1 1 d . . . . .
O3 O 0.58461(16) -0.13574(11) -0.38480(16) 0.0406(4) Uani 1 1 d . . . . .
Ru1 Ru 0 0 0 0.01693(7) Uani 1 2 d S . P . .
P1 P 0.14574(5) -0.07757(3) -0.10528(5) 0.01904(12) Uani 1 1 d . . . . .
Cl1 Cl 0.16004(5) 0.10279(3) -0.00915(5) 0.02255(12) Uani 1 1 d . . . . .



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

_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 N1 1.513(3) . ?
C1 P1 1.839(2) . ?
C1 H1A 0.97 . ?
C1 H1B 0.97 . ?
C2 N2 1.456(3) . ?
C2 P1 1.845(2) . ?
C2 H2A 0.97 . ?
C2 H2B 0.97 . ?
C3 N3 1.459(2) . ?
C3 P1 1.845(2) . ?
C3 H3A 0.97 . ?
C3 H3B 0.97 . ?
C11 N1 1.490(3) . ?
C11 C12 1.512(3) . ?
C11 H11A 0.97 . ?
C11 H11B 0.97 . ?
C12 O1 1.437(3) . ?
C12 H12A 0.97 . ?
C12 H12B 0.97 . ?
C13 O1 1.426(3) . ?
C13 C14 1.508(3) . ?
C13 H13A 0.97 . ?
C13 H13B 0.97 . ?
C14 N1 1.492(3) . ?
C14 H14A 0.97 . ?
C14 H14B 0.97 . ?
C21 N2 1.463(3) . ?
C21 C22 1.506(3) . ?
C21 H21A 0.97 . ?
C21 H21B 0.97 . ?
C22 O2 1.432(3) . ?
C22 H22A 0.97 . ?
C22 H22B 0.97 . ?
C23 O2 1.435(2) . ?
C23 C24 1.507(3) . ?
C23 H23A 0.97 . ?
C23 H23B 0.97 . ?
C24 N2 1.460(3) . ?
C24 H24A 0.97 . ?
C24 H24B 0.97 . ?
C31 N3 1.462(3) . ?
C31 C32 1.511(3) . ?
C31 H31A 0.97 . ?
C31 H31B 0.97 . ?
C32 O3 1.424(3) . ?
C32 H32A 0.97 . ?
C32 H32B 0.97 . ?
C33 O3 1.423(3) . ?
C33 C34 1.515(3) . ?
C33 H33A 0.97 . ?
C33 H33B 0.97 . ?
C34 N3 1.455(3) . ?
C34 H34A 0.97 . ?
C34 H34B 0.97 . ?
N1 Ru1 2.2450(17) . ?
Ru1 N1 2.2450(17) 3 ?
Ru1 P1 2.3332(5) 3 ?
Ru1 P1 2.3332(5) . ?
Ru1 Cl1 2.4278(4) . ?
Ru1 Cl1 2.4278(4) 3 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 P1 100.75(13) . . ?
N1 C1 H1A 111.6 . . ?
P1 C1 H1A 111.6 . . ?
N1 C1 H1B 111.6 . . ?
P1 C1 H1B 111.6 . . ?
H1A C1 H1B 109.4 . . ?
N2 C2 P1 111.07(14) . . ?
N2 C2 H2A 109.4 . . ?
P1 C2 H2A 109.4 . . ?
N2 C2 H2B 109.4 . . ?
P1 C2 H2B 109.4 . . ?
H2A C2 H2B 108 . . ?
N3 C3 P1 116.60(14) . . ?
N3 C3 H3A 108.1 . . ?
P1 C3 H3A 108.1 . . ?
N3 C3 H3B 108.1 . . ?
P1 C3 H3B 108.1 . . ?
H3A C3 H3B 107.3 . . ?
N1 C11 C12 110.56(16) . . ?
N1 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
O1 C12 C11 110.63(18) . . ?
O1 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
O1 C13 C14 112.16(17) . . ?
O1 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
O1 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
N1 C14 C13 111.75(18) . . ?
N1 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
N1 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
N2 C21 C22 108.92(18) . . ?
N2 C21 H21A 109.9 . . ?
C22 C21 H21A 109.9 . . ?
N2 C21 H21B 109.9 . . ?
C22 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
O2 C22 C21 112.01(19) . . ?
O2 C22 H22A 109.2 . . ?
C21 C22 H22A 109.2 . . ?
O2 C22 H22B 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
O2 C23 C24 111.39(18) . . ?
O2 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
O2 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108 . . ?
N2 C24 C23 109.18(17) . . ?
N2 C24 H24A 109.8 . . ?
C23 C24 H24A 109.8 . . ?
N2 C24 H24B 109.8 . . ?
C23 C24 H24B 109.8 . . ?
H24A C24 H24B 108.3 . . ?
N3 C31 C32 110.2(2) . . ?
N3 C31 H31A 109.6 . . ?
C32 C31 H31A 109.6 . . ?
N3 C31 H31B 109.6 . . ?
C32 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
O3 C32 C31 111.2(2) . . ?
O3 C32 H32A 109.4 . . ?
C31 C32 H32A 109.4 . . ?
O3 C32 H32B 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108 . . ?
O3 C33 C34 111.41(19) . . ?
O3 C33 H33A 109.3 . . ?
C34 C33 H33A 109.3 . . ?
O3 C33 H33B 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H33A C33 H33B 108 . . ?
N3 C34 C33 109.43(18) . . ?
N3 C34 H34A 109.8 . . ?
C33 C34 H34A 109.8 . . ?
N3 C34 H34B 109.8 . . ?
C33 C34 H34B 109.8 . . ?
H34A C34 H34B 108.2 . . ?
C11 N1 C14 106.26(16) . . ?
C11 N1 C1 108.84(15) . . ?
C14 N1 C1 108.52(16) . . ?
C11 N1 Ru1 114.91(13) . . ?
C14 N1 Ru1 120.48(13) . . ?
C1 N1 Ru1 96.94(12) . . ?
C2 N2 C24 113.72(16) . . ?
C2 N2 C21 112.07(17) . . ?
C24 N2 C21 109.12(16) . . ?
C34 N3 C3 112.94(17) . . ?
C34 N3 C31 110.06(17) . . ?
C3 N3 C31 110.51(17) . . ?
C13 O1 C12 109.56(16) . . ?
C22 O2 C23 110.04(16) . . ?
C33 O3 C32 109.52(18) . . ?
N1 Ru1 N1 180 . 3 ?
N1 Ru1 P1 111.11(5) . 3 ?
N1 Ru1 P1 68.89(5) 3 3 ?
N1 Ru1 P1 68.89(5) . . ?
N1 Ru1 P1 111.11(5) 3 . ?
P1 Ru1 P1 180 3 . ?
N1 Ru1 Cl1 85.92(4) . . ?
N1 Ru1 Cl1 94.08(4) 3 . ?
P1 Ru1 Cl1 92.346(16) 3 . ?
P1 Ru1 Cl1 87.655(16) . . ?
N1 Ru1 Cl1 94.08(4) . 3 ?
N1 Ru1 Cl1 85.92(4) 3 3 ?
P1 Ru1 Cl1 87.655(16) 3 3 ?
P1 Ru1 Cl1 92.345(16) . 3 ?
Cl1 Ru1 Cl1 180 . 3 ?
C1 P1 C2 103.68(10) . . ?
C1 P1 C3 109.12(10) . . ?
C2 P1 C3 101.51(9) . . ?
C1 P1 Ru1 85.49(7) . . ?
C2 P1 Ru1 127.95(7) . . ?
C3 P1 Ru1 123.95(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C11 C12 O1 -61.8(2) . . . . ?
O1 C13 C14 N1 57.3(2) . . . . ?
N2 C21 C22 O2 -58.4(2) . . . . ?
O2 C23 C24 N2 58.9(2) . . . . ?
N3 C31 C32 O3 -57.6(3) . . . . ?
O3 C33 C34 N3 58.8(2) . . . . ?
C12 C11 N1 C14 58.2(2) . . . . ?
C12 C11 N1 C1 174.86(17) . . . . ?
C12 C11 N1 Ru1 -77.72(19) . . . . ?
C13 C14 N1 C11 -55.9(2) . . . . ?
C13 C14 N1 C1 -172.83(17) . . . . ?
C13 C14 N1 Ru1 76.98(19) . . . . ?
P1 C1 N1 C11 94.59(16) . . . . ?
P1 C1 N1 C14 -150.17(13) . . . . ?
P1 C1 N1 Ru1 -24.75(11) . . . . ?
P1 C2 N2 C24 -92.09(18) . . . . ?
P1 C2 N2 C21 143.56(15) . . . . ?
C23 C24 N2 C2 174.16(17) . . . . ?
C23 C24 N2 C21 -59.9(2) . . . . ?
C22 C21 N2 C2 -173.72(18) . . . . ?
C22 C21 N2 C24 59.4(2) . . . . ?
C33 C34 N3 C3 179.57(17) . . . . ?
C33 C34 N3 C31 -56.4(2) . . . . ?
P1 C3 N3 C34 -83.8(2) . . . . ?
P1 C3 N3 C31 152.47(17) . . . . ?
C32 C31 N3 C34 56.2(3) . . . . ?
C32 C31 N3 C3 -178.4(2) . . . . ?
C14 C13 O1 C12 -57.1(2) . . . . ?
C11 C12 O1 C13 59.2(2) . . . . ?
C21 C22 O2 C23 56.8(2) . . . . ?
C24 C23 O2 C22 -56.8(2) . . . . ?
C34 C33 O3 C32 -59.6(3) . . . . ?
C31 C32 O3 C33 58.8(3) . . . . ?
N1 C1 P1 C2 -104.36(13) . . . . ?
N1 C1 P1 C3 148.08(12) . . . . ?
N1 C1 P1 Ru1 23.65(11) . . . . ?
N2 C2 P1 C1 -168.35(14) . . . . ?
N2 C2 P1 C3 -55.18(16) . . . . ?
N2 C2 P1 Ru1 96.65(14) . . . . ?
N3 C3 P1 C1 74.93(18) . . . . ?
N3 C3 P1 C2 -34.09(18) . . . . ?
N3 C3 P1 Ru1 172.57(12) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# 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_rupp1
_database_code_depnum_ccdc_archive 'CCDC 1052557'
_audit_update_record             
;
2015-05-07 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;

_audit_creation_date             2015-03-17T11:28:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
'(OC-6-12)-dichlorobis{{1-[4-ethyl(tetrahydro-1,4-diazino-\kN1)]methyl}diphenylphosphine-\kP}ruthenium(II) dimethanolate dihydrate'

_chemical_formula_moiety         'C38 H50 Cl2 N4 P2 Ru, 2(C H4 O), 2(H2 O)'
_chemical_formula_sum            'C40 H62 Cl2 N4 O4 P2 Ru'
_chemical_formula_weight         896.84
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.716(3)
_cell_length_b                   10.533(1)
_cell_length_c                   15.764(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.084(9)
_cell_angle_gamma                90
_cell_volume                     4269.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4920
_cell_measurement_theta_min      3.0581
_cell_measurement_theta_max      36.7842

_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1880
_exptl_special_details           
;
The crystallization procedure were repeated several times. It was impossible
to obtain better crystals. The main structural problem was process of losing 
solvent molecules (water and methanol) during X-ray measurements. 
;

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

_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
        (compiled Apr 28 2010,14:27:37)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.87129
_exptl_absorpt_correction_T_max  1.0000

_shelx_estimated_absorpt_T_min   0.75
_shelx_estimated_absorpt_T_max   0.888

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

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 8.3359
_diffrn_orient_matrix_ub_11      0.0275852
_diffrn_orient_matrix_ub_12      -0.0021012
_diffrn_orient_matrix_ub_13      -0.0001156
_diffrn_orient_matrix_ub_21      -0.0007622
_diffrn_orient_matrix_ub_22      -0.0142973
_diffrn_orient_matrix_ub_23      -0.0439024
_diffrn_orient_matrix_ub_31      0.0006713
_diffrn_orient_matrix_ub_32      0.0658431
_diffrn_orient_matrix_ub_33      -0.0095542
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0973
_diffrn_reflns_av_unetI/netI     0.1187
_diffrn_reflns_number            19269
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.064
_diffrn_reflns_theta_max         36.871
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.645
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.645
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.645
_reflns_Friedel_coverage         0
_reflns_number_total             6956
_reflns_number_gt                3809
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
        (compiled Apr 28 2010,14:27:37)
;
_computing_cell_refinement       
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
        (compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction        
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
        (compiled Apr 28 2010,14:27:37)
;
_computing_structure_solution    'SHELXS-2008 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_atom_sites_solution_hydrogens   mixed

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

_refine_special_details          
;
The overall ruthenium complex is properly determined and refined, 
disordered methanol molecule is refined in two positions.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1577P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6956
_refine_ls_number_parameters     271
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1713
_refine_ls_R_factor_gt           0.0971
_refine_ls_wR_factor_ref         0.2634
_refine_ls_wR_factor_gt          0.2263
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         6.759
_refine_diff_density_min         -1.397
_refine_diff_density_rms         0.242

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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 0.2198(2) 0.4024(6) 0.6384(4) 0.0234(12) Uani 1 1 d . . . . .
H1A H 0.2139 0.4041 0.699 0.028 Uiso 1 1 calc R U . . .
H1B H 0.2106 0.4841 0.6141 0.028 Uiso 1 1 calc R U . . .
C11 C 0.1788(2) 0.1985(6) 0.6600(4) 0.0238(12) Uani 1 1 d . . . . .
H11A H 0.1623 0.2382 0.708 0.029 Uiso 1 1 calc R U . . .
H11B H 0.2112 0.161 0.6801 0.029 Uiso 1 1 calc R U . . .
C12 C 0.1437(2) 0.0946(6) 0.6254(4) 0.0276(14) Uani 1 1 d . . . . .
H12A H 0.1601 0.0533 0.5778 0.033 Uiso 1 1 calc R U . . .
H12B H 0.138 0.0314 0.669 0.033 Uiso 1 1 calc R U . . .
C13 C 0.1040(2) 0.2433(6) 0.5311(4) 0.0231(12) Uani 1 1 d . . . . .
H13A H 0.0715 0.2801 0.511 0.028 Uiso 1 1 calc R U . . .
H13B H 0.1203 0.2013 0.4837 0.028 Uiso 1 1 calc R U . . .
C14 C 0.1393(2) 0.3470(6) 0.5644(4) 0.0244(13) Uani 1 1 d . . . . .
H14A H 0.1452 0.408 0.5195 0.029 Uiso 1 1 calc R U . . .
H14B H 0.1222 0.3911 0.6102 0.029 Uiso 1 1 calc R U . . .
C15 C 0.0571(3) 0.0534(8) 0.5664(5) 0.0362(17) Uani 1 1 d . . . . .
H15A H 0.0735 0.0043 0.5222 0.043 Uiso 1 1 calc R U . . .
H15B H 0.0267 0.0948 0.5416 0.043 Uiso 1 1 calc R U . . .
C16 C 0.0401(3) -0.0358(8) 0.6371(5) 0.0409(18) Uani 1 1 d . . . . .
H16A H 0.0695 -0.0839 0.6575 0.061 Uiso 1 1 calc R U . . .
H16B H 0.0139 -0.0928 0.6154 0.061 Uiso 1 1 calc R U . . .
H16C H 0.0262 0.013 0.6828 0.061 Uiso 1 1 calc R U . . .
C21 C 0.3140(2) 0.2791(6) 0.7096(4) 0.0224(12) Uani 1 1 d . . . . .
C22 C 0.3497(3) 0.1817(6) 0.7002(4) 0.0272(14) Uani 1 1 d . . . . .
H22 H 0.3574 0.1511 0.6465 0.033 Uiso 1 1 calc R U . . .
C23 C 0.3740(3) 0.1298(7) 0.7726(4) 0.0342(15) Uani 1 1 d . . . . .
H23 H 0.3986 0.0656 0.7672 0.041 Uiso 1 1 calc R U . . .
C24 C 0.3613(3) 0.1744(7) 0.8524(4) 0.0389(18) Uani 1 1 d . . . . .
H24 H 0.3776 0.1401 0.9004 0.047 Uiso 1 1 calc R U . . .
C25 C 0.3252(3) 0.2687(7) 0.8612(4) 0.0359(17) Uani 1 1 d . . . . .
H25 H 0.3165 0.297 0.9149 0.043 Uiso 1 1 calc R U . . .
C26 C 0.3013(3) 0.3221(6) 0.7896(4) 0.0273(14) Uani 1 1 d . . . . .
H26 H 0.2769 0.3864 0.7955 0.033 Uiso 1 1 calc R U . . .
C31 C 0.3238(2) 0.5077(6) 0.6186(4) 0.0228(12) Uani 1 1 d . . . . .
C32 C 0.3762(3) 0.5084(6) 0.6461(4) 0.0275(14) Uani 1 1 d . . . . .
H32 H 0.3918 0.4331 0.664 0.033 Uiso 1 1 calc R U . . .
C33 C 0.4046(3) 0.6192(7) 0.6468(4) 0.0303(14) Uani 1 1 d . . . . .
H33 H 0.4392 0.6178 0.6649 0.036 Uiso 1 1 calc R U . . .
C34 C 0.3824(3) 0.7322(6) 0.6211(4) 0.0315(15) Uani 1 1 d . . . . .
H34 H 0.4017 0.8068 0.6224 0.038 Uiso 1 1 calc R U . . .
C35 C 0.3314(3) 0.7338(6) 0.5934(4) 0.0299(14) Uani 1 1 d . . . . .
H35 H 0.3163 0.8098 0.5755 0.036 Uiso 1 1 calc R U . . .
C36 C 0.3022(3) 0.6235(6) 0.5919(4) 0.0251(13) Uani 1 1 d . . . . .
H36 H 0.2677 0.6262 0.5728 0.03 Uiso 1 1 calc R U . . .
N1 N 0.19032(18) 0.2969(5) 0.5961(3) 0.0185(10) Uani 1 1 d . . . . .
N11 N 0.0935(2) 0.1497(5) 0.5978(3) 0.0272(12) Uani 1 1 d . . . . .
P1 P 0.28715(6) 0.35873(14) 0.61511(9) 0.0187(3) Uani 1 1 d . . . . .
Cl1 Cl 0.23194(6) 0.45601(13) 0.43817(9) 0.0221(3) Uani 1 1 d . . . . .
Ru1 Ru 0.25 0.25 0.5 0.01590(18) Uani 1 2 d S . P . .
O1W O 0.0278(3) 0.3138(10) 0.6828(4) 0.088(3) Uani 1 1 d D . . . .
H1W H 0.051(4) 0.255(10) 0.667(8) 0.132 Uiso 1 1 d D U . . .
H2W H 0.008(5) 0.317(15) 0.629(5) 0.132 Uiso 1 1 d D U . . .
O1MA O 0.0210(8) 0.5105(13) 0.5857(9) 0.059(5) Uani 0.61(4) 1 d . . P A 1
H1MA H 0.0043 0.4832 0.5448 0.089 Uiso 0.61(4) 1 calc R U P A 1
C1MA C -0.0012(11) 0.622(3) 0.6135(17) 0.070(7) Uani 0.61(4) 1 d . . P A 1
H1M1 H 0.0155 0.6481 0.6656 0.105 Uiso 0.61(4) 1 calc R U P A 1
H1M2 H -0.0376 0.6087 0.6227 0.105 Uiso 0.61(4) 1 calc R U P A 1
H1M3 H 0.003 0.6869 0.5714 0.105 Uiso 0.61(4) 1 calc R U P A 1
O1MB O -0.0163(16) 0.500(2) 0.5776(12) 0.067(10) Uani 0.39(4) 1 d . . P A 2
H1MB H 0.0048 0.5256 0.5431 0.101 Uiso 0.39(4) 1 calc R U P A 2
C1MB C -0.0178(13) 0.572(3) 0.6354(18) 0.051(8) Uani 0.39(4) 1 d . . P A 2
H1M4 H 0.017 0.5889 0.6557 0.077 Uiso 0.39(4) 1 calc R U P A 2
H1M5 H -0.0376 0.5352 0.6801 0.077 Uiso 0.39(4) 1 calc R U P A 2
H1M6 H -0.0338 0.6498 0.6171 0.077 Uiso 0.39(4) 1 calc R U P A 2



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

_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 N1 1.494(8) . ?
C1 P1 1.836(6) . ?
C1 H1A 0.97 . ?
C1 H1B 0.97 . ?
C11 N1 1.478(8) . ?
C11 C12 1.513(9) . ?
C11 H11A 0.97 . ?
C11 H11B 0.97 . ?
C12 N11 1.473(8) . ?
C12 H12A 0.97 . ?
C12 H12B 0.97 . ?
C13 N11 1.469(8) . ?
C13 C14 1.508(9) . ?
C13 H13A 0.97 . ?
C13 H13B 0.97 . ?
C14 N1 1.492(8) . ?
C14 H14A 0.97 . ?
C14 H14B 0.97 . ?
C15 N11 1.461(9) . ?
C15 C16 1.528(9) . ?
C15 H15A 0.97 . ?
C15 H15B 0.97 . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C16 H16C 0.96 . ?
C21 C26 1.384(8) . ?
C21 C22 1.386(9) . ?
C21 P1 1.834(6) . ?
C22 C23 1.403(9) . ?
C22 H22 0.93 . ?
C23 C24 1.387(10) . ?
C23 H23 0.93 . ?
C24 C25 1.369(11) . ?
C24 H24 0.93 . ?
C25 C26 1.393(10) . ?
C25 H25 0.93 . ?
C26 H26 0.93 . ?
C31 C36 1.402(9) . ?
C31 C32 1.406(9) . ?
C31 P1 1.831(6) . ?
C32 C33 1.377(9) . ?
C32 H32 0.93 . ?
C33 C34 1.378(10) . ?
C33 H33 0.93 . ?
C34 C35 1.375(10) . ?
C34 H34 0.93 . ?
C35 C36 1.383(9) . ?
C35 H35 0.93 . ?
C36 H36 0.93 . ?
N1 Ru1 2.232(4) . ?
P1 Ru1 2.3348(15) . ?
Cl1 Ru1 2.4201(14) . ?
Ru1 N1 2.232(4) 7_556 ?
Ru1 P1 2.3348(15) 7_556 ?
Ru1 Cl1 2.4201(14) 7_556 ?
O1W H1W 0.898(10) . ?
O1W H2W 0.99(2) . ?
O1MA C1MA 1.38(2) . ?
O1MA H1MA 0.82 . ?
C1MA H1M1 0.96 . ?
C1MA H1M2 0.96 . ?
C1MA H1M3 0.96 . ?
O1MB C1MB 1.18(4) . ?
O1MB H1MB 0.82 . ?
C1MB H1M4 0.96 . ?
C1MB H1M5 0.96 . ?
C1MB H1M6 0.96 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 P1 101.4(4) . . ?
N1 C1 H1A 111.5 . . ?
P1 C1 H1A 111.5 . . ?
N1 C1 H1B 111.5 . . ?
P1 C1 H1B 111.5 . . ?
H1A C1 H1B 109.3 . . ?
N1 C11 C12 112.8(5) . . ?
N1 C11 H11A 109 . . ?
C12 C11 H11A 109 . . ?
N1 C11 H11B 109 . . ?
C12 C11 H11B 109 . . ?
H11A C11 H11B 107.8 . . ?
N11 C12 C11 109.6(5) . . ?
N11 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
N11 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
N11 C13 C14 110.8(5) . . ?
N11 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
N11 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
N1 C14 C13 112.3(5) . . ?
N1 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
N1 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
N11 C15 C16 111.7(6) . . ?
N11 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
N11 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C26 C21 C22 120.5(6) . . ?
C26 C21 P1 119.9(5) . . ?
C22 C21 P1 119.4(5) . . ?
C21 C22 C23 119.2(6) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 119.8(7) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 120.6(6) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 120.1(6) . . ?
C24 C25 H25 120 . . ?
C26 C25 H25 120 . . ?
C21 C26 C25 119.8(7) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C36 C31 C32 117.4(6) . . ?
C36 C31 P1 122.3(5) . . ?
C32 C31 P1 120.2(5) . . ?
C33 C32 C31 120.7(6) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 120.9(6) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C35 C34 C33 119.4(6) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 120.6(6) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 120.9(6) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C11 N1 C14 106.8(4) . . ?
C11 N1 C1 108.9(5) . . ?
C14 N1 C1 108.8(5) . . ?
C11 N1 Ru1 117.1(4) . . ?
C14 N1 Ru1 117.6(3) . . ?
C1 N1 Ru1 96.8(3) . . ?
C15 N11 C13 110.4(5) . . ?
C15 N11 C12 112.3(6) . . ?
C13 N11 C12 107.7(4) . . ?
C31 P1 C21 100.4(3) . . ?
C31 P1 C1 105.5(3) . . ?
C21 P1 C1 107.1(3) . . ?
C31 P1 Ru1 130.31(19) . . ?
C21 P1 Ru1 123.3(2) . . ?
C1 P1 Ru1 84.5(2) . . ?
N1 Ru1 N1 180 7_556 . ?
N1 Ru1 P1 111.08(13) 7_556 . ?
N1 Ru1 P1 68.92(13) . . ?
N1 Ru1 P1 68.92(13) 7_556 7_556 ?
N1 Ru1 P1 111.08(13) . 7_556 ?
P1 Ru1 P1 180 . 7_556 ?
N1 Ru1 Cl1 93.11(14) 7_556 . ?
N1 Ru1 Cl1 86.89(14) . . ?
P1 Ru1 Cl1 86.89(5) . . ?
P1 Ru1 Cl1 93.11(5) 7_556 . ?
N1 Ru1 Cl1 86.89(14) 7_556 7_556 ?
N1 Ru1 Cl1 93.11(14) . 7_556 ?
P1 Ru1 Cl1 93.11(5) . 7_556 ?
P1 Ru1 Cl1 86.89(5) 7_556 7_556 ?
Cl1 Ru1 Cl1 180 . 7_556 ?
H1W O1W H2W 97(4) . . ?
C1MA O1MA H1MA 109.5 . . ?
O1MA C1MA H1M1 109.5 . . ?
O1MA C1MA H1M2 109.5 . . ?
H1M1 C1MA H1M2 109.5 . . ?
O1MA C1MA H1M3 109.5 . . ?
H1M1 C1MA H1M3 109.5 . . ?
H1M2 C1MA H1M3 109.5 . . ?
C1MB O1MB H1MB 109.5 . . ?
O1MB C1MB H1M4 109.5 . . ?
O1MB C1MB H1M5 109.5 . . ?
H1M4 C1MB H1M5 109.5 . . ?
O1MB C1MB H1M6 109.5 . . ?
H1M4 C1MB H1M6 109.5 . . ?
H1M5 C1MB H1M6 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C11 C12 N11 -61.0(6) . . . . ?
N11 C13 C14 N1 59.5(6) . . . . ?
C26 C21 C22 C23 -2.1(9) . . . . ?
P1 C21 C22 C23 173.7(5) . . . . ?
C21 C22 C23 C24 1.4(10) . . . . ?
C22 C23 C24 C25 0.2(10) . . . . ?
C23 C24 C25 C26 -1.0(10) . . . . ?
C22 C21 C26 C25 1.2(9) . . . . ?
P1 C21 C26 C25 -174.5(5) . . . . ?
C24 C25 C26 C21 0.4(10) . . . . ?
C36 C31 C32 C33 0.3(8) . . . . ?
P1 C31 C32 C33 178.2(5) . . . . ?
C31 C32 C33 C34 0.3(9) . . . . ?
C32 C33 C34 C35 -0.8(10) . . . . ?
C33 C34 C35 C36 0.5(10) . . . . ?
C34 C35 C36 C31 0.2(9) . . . . ?
C32 C31 C36 C35 -0.6(8) . . . . ?
P1 C31 C36 C35 -178.4(4) . . . . ?
C12 C11 N1 C14 56.1(6) . . . . ?
C12 C11 N1 C1 173.4(5) . . . . ?
C12 C11 N1 Ru1 -78.2(6) . . . . ?
C13 C14 N1 C11 -55.0(6) . . . . ?
C13 C14 N1 C1 -172.4(4) . . . . ?
C13 C14 N1 Ru1 79.0(5) . . . . ?
P1 C1 N1 C11 96.1(4) . . . . ?
P1 C1 N1 C14 -147.8(4) . . . . ?
P1 C1 N1 Ru1 -25.6(3) . . . . ?
C16 C15 N11 C13 -172.9(6) . . . . ?
C16 C15 N11 C12 66.9(7) . . . . ?
C14 C13 N11 C15 176.9(5) . . . . ?
C14 C13 N11 C12 -60.2(6) . . . . ?
C11 C12 N11 C15 -178.0(5) . . . . ?
C11 C12 N11 C13 60.2(6) . . . . ?
C36 C31 P1 C21 -145.7(5) . . . . ?
C32 C31 P1 C21 36.5(5) . . . . ?
C36 C31 P1 C1 -34.5(5) . . . . ?
C32 C31 P1 C1 147.7(4) . . . . ?
C36 C31 P1 Ru1 61.5(5) . . . . ?
C32 C31 P1 Ru1 -116.3(4) . . . . ?
C26 C21 P1 C31 71.7(5) . . . . ?
C22 C21 P1 C31 -104.0(5) . . . . ?
C26 C21 P1 C1 -38.2(6) . . . . ?
C22 C21 P1 C1 146.1(5) . . . . ?
C26 C21 P1 Ru1 -133.0(4) . . . . ?
C22 C21 P1 Ru1 51.3(6) . . . . ?
N1 C1 P1 C31 154.7(4) . . . . ?
N1 C1 P1 C21 -98.9(4) . . . . ?
N1 C1 P1 Ru1 24.4(3) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# 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_rupp1a
_database_code_depnum_ccdc_archive 'CCDC 1052562'
_audit_update_record             
;
2015-05-07 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;

_audit_creation_date             2014-11-18T15:08:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
(OC-6-33)-bis(acetonitrile)dichlorobis{{1-[4-ethyl(tetrahydro-1,4-diazino)]methyl}diphenylphosphine-?P}ruthenium(II)
_chemical_formula_moiety         'C42 H56 Cl2 N6 P2 Ru, C H Cl3'
_chemical_formula_sum            'C43 H57 Cl5 N6 P2 Ru'
_chemical_formula_weight         998.233

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/m'
_symmetry_Int_Tables_number      11
_chemical_absolute_configuration ?
_symmetry_space_group_name_Hall  '-P 2yb'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   9.2987(6)
_cell_length_b                   25.238(2)
_cell_length_c                   10.4915(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.394(5)
_cell_angle_gamma                90
_cell_volume                     2421.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13059
_cell_measurement_temperature    293(2)
_cell_measurement_theta_min      2.8114
_cell_measurement_theta_max      36.7920

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

_exptl_crystal_density_diffrn    1.369
_exptl_crystal_F_000             1032
_exptl_crystal_description       needles
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05

_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_min  0.88546
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;



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

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_number            26561
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.8114
_diffrn_reflns_theta_max         36.7920
_diffrn_orient_matrix_UB_11      0.0365698000
_diffrn_orient_matrix_UB_12      0.0169795000
_diffrn_orient_matrix_UB_13      0.0493506000
_diffrn_orient_matrix_UB_21      0.0121339000
_diffrn_orient_matrix_UB_22      -0.0217848000
_diffrn_orient_matrix_UB_23      0.0434155000
_diffrn_orient_matrix_UB_31      0.0673055000
_diffrn_orient_matrix_UB_32      -0.0052927000
_diffrn_orient_matrix_UB_33      -0.0203748000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -74.00   70.75   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -79.0000    0.0000 193

#__ type_ start__ end____ width___ exp.time_
  2 omega  -74.00   70.75   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -79.0000   90.0000 193

#__ type_ start__ end____ width___ exp.time_
  3 omega  -74.00   70.75   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -79.0000  180.0000 193

#__ type_ start__ end____ width___ exp.time_
  4 omega  -74.00   70.75   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -79.0000  270.0000 193

#__ type_ start__ end____ width___ exp.time_
  5 omega  -54.00   27.75   0.7500   40.0000
omega____ theta____ kappa____ phi______ frames
    -       48.0000  -79.0000   45.0000 109

;
_diffrn_measurement_method       'ω scans'

_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.604
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.604
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.604
_reflns_Friedel_coverage         0
_reflns_number_total             7510
_reflns_number_gt                6265
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_structure_solution    'SHELXS-2008 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0421P)²+2.8496P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7510
_refine_ls_number_parameters     276
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1054
_refine_ls_wR_factor_gt          0.0989
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.098

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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'
N N 0.0061 0.0033 '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_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 0.7167(2) 0.86279(9) 0.6930(2) 0.0179(4) Uani 1 1 d . . . . .
H1A H 0.6858 0.8445 0.7648 0.022 Uiso 1 1 calc R U . . .
H1B H 0.8146 0.8505 0.6885 0.022 Uiso 1 1 calc R U . . .
N1 N 0.72435(19) 0.91971(8) 0.72220(17) 0.0166(4) Uani 1 1 d . . . . .
N11 N 0.7877(2) 1.00582(8) 0.90633(19) 0.0205(4) Uani 1 1 d . . . . .
C11 C 0.6268(2) 0.93357(10) 0.8124(2) 0.0208(5) Uani 1 1 d . . . . .
H11A H 0.6525 0.9127 0.8909 0.025 Uiso 1 1 calc R U . . .
H11B H 0.5268 0.9251 0.7734 0.025 Uiso 1 1 calc R U . . .
C12 C 0.6376(2) 0.99164(10) 0.8461(2) 0.0217(5) Uani 1 1 d . . . . .
H12A H 0.608 1.0125 0.7681 0.026 Uiso 1 1 calc R U . . .
H12B H 0.5718 0.9998 0.9054 0.026 Uiso 1 1 calc R U . . .
C13 C 0.8861(2) 0.99219(10) 0.8172(2) 0.0208(5) Uani 1 1 d . . . . .
H13A H 0.986 1.0005 0.857 0.025 Uiso 1 1 calc R U . . .
H13B H 0.8612 1.0131 0.7387 0.025 Uiso 1 1 calc R U . . .
C14 C 0.8744(2) 0.93378(10) 0.7834(2) 0.0213(5) Uani 1 1 d . . . . .
H14A H 0.9408 0.9254 0.7248 0.026 Uiso 1 1 calc R U . . .
H14B H 0.903 0.913 0.8616 0.026 Uiso 1 1 calc R U . . .
C15 C 0.8005(3) 1.06210(10) 0.9382(2) 0.0268(5) Uani 1 1 d . . . . .
H15A H 0.7535 1.0825 0.8639 0.032 Uiso 1 1 calc R U . . .
H15B H 0.903 1.0718 0.9562 0.032 Uiso 1 1 calc R U . . .
C16 C 0.7316(3) 1.07609(13) 1.0540(3) 0.0358(7) Uani 1 1 d . . . . .
H16A H 0.7426 1.1134 1.0712 0.054 Uiso 1 1 calc R U . . .
H16B H 0.779 1.0565 1.1283 0.054 Uiso 1 1 calc R U . . .
H16C H 0.6296 1.0672 1.036 0.054 Uiso 1 1 calc R U . . .
C21 C 0.4278(2) 0.88112(9) 0.5460(2) 0.0167(4) Uani 1 1 d . . . . .
C22 C 0.4128(2) 0.93371(9) 0.5039(2) 0.0190(4) Uani 1 1 d . . . . .
H22 H 0.4845 0.9491 0.4645 0.023 Uiso 1 1 calc R U . . .
C23 C 0.2909(3) 0.96325(10) 0.5207(2) 0.0229(5) Uani 1 1 d . . . . .
H23 H 0.2822 0.9984 0.4937 0.028 Uiso 1 1 calc R U . . .
C24 C 0.1828(3) 0.94029(10) 0.5777(2) 0.0245(5) Uani 1 1 d . . . . .
H24 H 0.1012 0.9599 0.5885 0.029 Uiso 1 1 calc R U . . .
C25 C 0.1967(3) 0.88765(10) 0.6187(2) 0.0232(5) Uani 1 1 d . . . . .
H25 H 0.1238 0.8721 0.6563 0.028 Uiso 1 1 calc R U . . .
C26 C 0.3184(2) 0.85846(9) 0.6036(2) 0.0180(4) Uani 1 1 d . . . . .
H26 H 0.3274 0.8235 0.6321 0.022 Uiso 1 1 calc R U . . .
C31 C 0.6700(2) 0.87309(9) 0.4114(2) 0.0174(4) Uani 1 1 d . . . . .
C32 C 0.8174(3) 0.88570(11) 0.4238(2) 0.0274(5) Uani 1 1 d . . . . .
H32 H 0.8788 0.8816 0.5036 0.033 Uiso 1 1 calc R U . . .
C33 C 0.8742(3) 0.90438(13) 0.3183(3) 0.0354(7) Uani 1 1 d . . . . .
H33 H 0.973 0.9128 0.3284 0.042 Uiso 1 1 calc R U . . .
C34 C 0.7846(3) 0.91061(12) 0.1980(3) 0.0326(6) Uani 1 1 d . . . . .
H34 H 0.8222 0.9237 0.1279 0.039 Uiso 1 1 calc R U . . .
C35 C 0.6393(3) 0.89712(12) 0.1845(3) 0.0320(6) Uani 1 1 d . . . . .
H35 H 0.5787 0.9005 0.1041 0.038 Uiso 1 1 calc R U . . .
C36 C 0.5818(3) 0.87843(11) 0.2897(2) 0.0256(5) Uani 1 1 d . . . . .
H36 H 0.4833 0.8694 0.2787 0.031 Uiso 1 1 calc R U . . .
P1 P 0.59368(6) 0.84288(2) 0.54185(5) 0.01413(12) Uani 1 1 d . . . . .
Cl1 Cl 0.84354(8) 0.75 0.59649(7) 0.01974(16) Uani 1 2 d S T P . .
Cl2 Cl 0.53731(8) 0.75 0.75177(7) 0.01833(15) Uani 1 2 d S T P . .
Ru1 Ru 0.57925(3) 0.75 0.52897(2) 0.01330(7) Uani 1 2 d S T P . .
Cl3C Cl 0.99516(12) 1.19300(3) 0.99707(9) 0.0542(2) Uani 1 1 d . . . . .
Cl4C Cl 0.80575(15) 1.25 1.14173(13) 0.0590(3) Uani 1 2 d S T P . .
C1C C 0.9758(6) 1.25 1.0904(4) 0.0436(11) Uani 1 2 d S T P . .
H1C H 1.0537 1.25 1.167 0.052 Uiso 1 2 calc R U P . .
C41 C 0.2423(4) 0.75 0.4173(3) 0.0221(7) Uani 1 2 d S T P . .
N4 N 0.3637(3) 0.75 0.4604(2) 0.0179(5) Uani 1 2 d S T P . .
C42 C 0.0854(4) 0.75 0.3655(4) 0.0407(11) Uani 1 2 d S T P . .
H42A H 0.0663 0.7713 0.2884 0.061 Uiso 0.5 1 calc R U P . .
H42C H 0.0337 0.7644 0.429 0.061 Uiso 0.5 1 calc R U P . .
H42B H 0.0531 0.7144 0.3451 0.061 Uiso 0.5 1 calc R U P . .
C51 C 0.6262(4) 0.75 0.2397(3) 0.0278(8) Uani 1 2 d S T P . .
N5 N 0.6112(3) 0.75 0.3446(3) 0.0191(5) Uani 1 2 d S T P . .
C52 C 0.6449(7) 0.75 0.1037(4) 0.0510(13) Uani 1 2 d S T P . .
H52C H 0.555 0.7604 0.0494 0.076 Uiso 0.5 1 calc R U P . .
H52B H 0.6713 0.7151 0.0799 0.076 Uiso 0.5 1 calc R U P . .
H52A H 0.7208 0.7745 0.0929 0.076 Uiso 0.5 1 calc R U P . .



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

_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 N1 1.468(3) . ?
C1 P1 1.850(2) . ?
N1 C11 1.467(3) . ?
N1 C14 1.470(3) . ?
N11 C15 1.459(3) . ?
N11 C13 1.462(3) . ?
N11 C12 1.469(3) . ?
C11 C12 1.507(3) . ?
C13 C14 1.515(3) . ?
C15 C16 1.514(4) . ?
C21 C26 1.396(3) . ?
C21 C22 1.398(3) . ?
C21 P1 1.827(2) . ?
C22 C23 1.394(3) . ?
C23 C24 1.386(4) . ?
C24 C25 1.395(4) . ?
C25 C26 1.383(3) . ?
C31 C32 1.390(3) . ?
C31 C36 1.394(3) . ?
C31 P1 1.818(2) . ?
C32 C33 1.392(4) . ?
C33 C34 1.391(4) . ?
C34 C35 1.376(4) . ?
C35 C36 1.393(4) . ?
P1 Ru1 2.3505(6) . ?
Cl1 Ru1 2.4317(8) . ?
Cl2 Ru1 2.4382(8) . ?
Ru1 N4 2.004(3) . ?
Ru1 N5 2.009(3) . ?
Ru1 P1 2.3504(6) 4_575 ?
Cl3C C1C 1.768(3) . ?
Cl4C C1C 1.760(6) . ?
C1C Cl3C 1.768(3) 4_585 ?
C41 N4 1.138(4) . ?
C41 C42 1.462(5) . ?
C51 N5 1.134(4) . ?
C51 C52 1.468(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 P1 116.36(14) . . ?
C11 N1 C1 110.86(18) . . ?
C11 N1 C14 108.01(17) . . ?
C1 N1 C14 109.50(17) . . ?
C15 N11 C13 110.0(2) . . ?
C15 N11 C12 111.55(19) . . ?
C13 N11 C12 108.85(17) . . ?
N1 C11 C12 111.1(2) . . ?
N11 C12 C11 110.85(19) . . ?
N11 C13 C14 110.6(2) . . ?
N1 C14 C13 111.07(19) . . ?
N11 C15 C16 112.5(2) . . ?
C26 C21 C22 119.1(2) . . ?
C26 C21 P1 118.59(17) . . ?
C22 C21 P1 122.04(18) . . ?
C23 C22 C21 120.3(2) . . ?
C24 C23 C22 120.0(2) . . ?
C23 C24 C25 119.8(2) . . ?
C26 C25 C24 120.3(2) . . ?
C25 C26 C21 120.4(2) . . ?
C32 C31 C36 118.1(2) . . ?
C32 C31 P1 122.51(17) . . ?
C36 C31 P1 119.00(18) . . ?
C31 C32 C33 120.8(2) . . ?
C34 C33 C32 120.6(3) . . ?
C35 C34 C33 118.8(2) . . ?
C34 C35 C36 120.8(2) . . ?
C35 C36 C31 120.8(2) . . ?
C31 P1 C21 104.03(10) . . ?
C31 P1 C1 105.44(10) . . ?
C21 P1 C1 103.32(10) . . ?
C31 P1 Ru1 113.63(8) . . ?
C21 P1 Ru1 119.24(8) . . ?
C1 P1 Ru1 109.89(7) . . ?
N4 Ru1 N5 88.10(11) . . ?
N4 Ru1 P1 93.650(14) . 4_575 ?
N5 Ru1 P1 92.206(15) . 4_575 ?
N4 Ru1 P1 93.649(14) . . ?
N5 Ru1 P1 92.207(15) . . ?
P1 Ru1 P1 171.59(3) 4_575 . ?
N4 Ru1 Cl1 175.98(8) . . ?
N5 Ru1 Cl1 87.88(8) . . ?
P1 Ru1 Cl1 86.505(14) 4_575 . ?
P1 Ru1 Cl1 86.506(14) . . ?
N4 Ru1 Cl2 91.22(8) . . ?
N5 Ru1 Cl2 179.32(8) . . ?
P1 Ru1 Cl2 87.836(15) 4_575 . ?
P1 Ru1 Cl2 87.836(15) . . ?
Cl1 Ru1 Cl2 92.80(3) . . ?
Cl4C C1C Cl3C 110.87(19) . . ?
Cl4C C1C Cl3C 110.87(19) . 4_585 ?
Cl3C C1C Cl3C 109.0(2) . 4_585 ?
N4 C41 C42 178.4(4) . . ?
C41 N4 Ru1 177.6(3) . . ?
N5 C51 C52 179.8(4) . . ?
C51 N5 Ru1 178.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C1 N1 C11 96.92(19) . . . . ?
P1 C1 N1 C14 -144.01(17) . . . . ?
C1 N1 C11 C12 178.22(17) . . . . ?
C14 N1 C11 C12 58.2(2) . . . . ?
C15 N11 C12 C11 179.3(2) . . . . ?
C13 N11 C12 C11 57.8(3) . . . . ?
N1 C11 C12 N11 -59.4(2) . . . . ?
C15 N11 C13 C14 179.86(18) . . . . ?
C12 N11 C13 C14 -57.7(2) . . . . ?
C11 N1 C14 C13 -58.2(2) . . . . ?
C1 N1 C14 C13 -179.04(19) . . . . ?
N11 C13 C14 N1 59.5(2) . . . . ?
C13 N11 C15 C16 -165.7(2) . . . . ?
C12 N11 C15 C16 73.5(3) . . . . ?
C26 C21 C22 C23 0.8(3) . . . . ?
P1 C21 C22 C23 -173.47(17) . . . . ?
C21 C22 C23 C24 -1.0(3) . . . . ?
C22 C23 C24 C25 0.3(4) . . . . ?
C23 C24 C25 C26 0.5(4) . . . . ?
C24 C25 C26 C21 -0.7(3) . . . . ?
C22 C21 C26 C25 0.1(3) . . . . ?
P1 C21 C26 C25 174.52(17) . . . . ?
C36 C31 C32 C33 1.6(4) . . . . ?
P1 C31 C32 C33 174.2(2) . . . . ?
C31 C32 C33 C34 -0.3(5) . . . . ?
C32 C33 C34 C35 -1.1(5) . . . . ?
C33 C34 C35 C36 1.1(5) . . . . ?
C34 C35 C36 C31 0.2(4) . . . . ?
C32 C31 C36 C35 -1.6(4) . . . . ?
P1 C31 C36 C35 -174.4(2) . . . . ?
C32 C31 P1 C21 134.1(2) . . . . ?
C36 C31 P1 C21 -53.4(2) . . . . ?
C32 C31 P1 C1 25.7(2) . . . . ?
C36 C31 P1 C1 -161.7(2) . . . . ?
C32 C31 P1 Ru1 -94.7(2) . . . . ?
C36 C31 P1 Ru1 77.9(2) . . . . ?
C26 C21 P1 C31 158.96(17) . . . . ?
C22 C21 P1 C31 -26.8(2) . . . . ?
C26 C21 P1 C1 -91.10(18) . . . . ?
C22 C21 P1 C1 83.17(19) . . . . ?
C26 C21 P1 Ru1 31.13(19) . . . . ?
C22 C21 P1 Ru1 -154.60(15) . . . . ?
N1 C1 P1 C31 63.76(19) . . . . ?
N1 C1 P1 C21 -45.13(19) . . . . ?
N1 C1 P1 Ru1 -173.41(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1A Cl2 0.97 2.75 3.412(2) 126.2 .
C1 H1B Cl1 0.97 2.74 3.309(2) 117.7 .
C26 H26 Cl2 0.93 2.82 3.593(2) 141.5 .
C26 H26 N4 0.93 2.65 3.187(3) 117.5 .
C1C H1C Cl1 0.98 2.49 3.409(4) 155.6 3_777
C42 H42C Cl1 0.96 2.73 3.591(4) 149.2 1_455

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
