# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_MAARSPNOH
_database_code_depnum_ccdc_archive 'CCDC 1428110'
_audit_update_record             
;
2016-02-11 deposited with the CCDC.
2017-07-10 downloaded from the CCDC.
;

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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H32 Cl2 N2 O2 P2 Ru, C H Cl3 '
_chemical_formula_sum            'C37 H33 Cl5 N2 O2 P2 Ru'
_chemical_formula_weight         877.91
_chemical_compound_source        'synthesis as described'

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


_space_group_crystal_system      Triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8067(3)
_cell_length_b                   13.5906(5)
_cell_length_c                   16.3003(7)
_cell_angle_alpha                83.2903(15)
_cell_angle_beta                 78.3035(15)
_cell_angle_gamma                72.0401(13)
_cell_volume                     1814.26(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      27.52
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       stick
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             888
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_T_max  0.955

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

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0518
_diffrn_reflns_av_uneti/neti     0.0463
_diffrn_reflns_number            30437
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.925
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             8334
_reflns_number_gt                7220
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'SAINT (Bruker, 2014); XPREP (Sheldrick, 2014)'
_computing_cell_refinement       'APEX2 (Bruker, 2014); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014); XPREP (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CRYSCALc (T. Roisnel, local program, 2015)'

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

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0595P)²+0.6551P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8334
_refine_ls_number_parameters     448
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0867
_refine_ls_wR_factor_gt          0.0802
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_restrained_S_all      0.916
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.590
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.088

# End of res file
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru -0.00284(2) 0.19712(2) 0.71846(2) 0.00808(6) Uani 1 1 d . . .
P1 P 0.24653(6) 0.19909(4) 0.66411(3) 0.00977(11) Uani 1 1 d . . .
P2 P -0.09040(6) 0.35563(4) 0.77966(3) 0.00907(11) Uani 1 1 d . . .
Cl1 Cl -0.27266(6) 0.17593(4) 0.79824(3) 0.01612(11) Uani 1 1 d . . .
Cl2 Cl -0.12892(6) 0.26840(4) 0.59774(3) 0.01305(10) Uani 1 1 d . . .
N1 N 0.1306(2) 0.12216(12) 0.81740(11) 0.0103(3) Uani 1 1 d . . .
C2 C 0.0970(2) 0.04606(15) 0.87180(13) 0.0131(4) Uani 1 1 d . . .
O3 O -0.0198(2) 0.00592(12) 0.86362(11) 0.0202(3) Uani 1 1 d . . .
H3 H -0.082(3) 0.047(2) 0.8351(18) 0.024 Uiso 1 1 d . U .
C4 C 0.1801(3) 0.00386(17) 0.93785(14) 0.0185(4) Uani 1 1 d . . .
H4 H 0.1516 -0.0494 0.9751 0.022 Uiso 1 1 calc R U .
C5 C 0.3034(3) 0.04021(18) 0.94836(14) 0.0213(5) Uani 1 1 d . . .
H5 H 0.3568 0.0160 0.9951 0.026 Uiso 1 1 calc R U .
C6 C 0.3491(3) 0.11314(17) 0.88945(14) 0.0185(4) Uani 1 1 d . . .
H6 H 0.4381 0.1365 0.8938 0.022 Uiso 1 1 calc R U .
C7 C 0.2642(2) 0.15105(15) 0.82484(13) 0.0128(4) Uani 1 1 d . . .
C8 C 0.3233(2) 0.22006(16) 0.75436(13) 0.0135(4) Uani 1 1 d . . .
H8A H 0.4433 0.2006 0.7429 0.016 Uiso 1 1 calc R U .
H8B H 0.2803 0.2936 0.7685 0.016 Uiso 1 1 calc R U .
N11 N 0.0790(2) 0.04893(12) 0.65369(11) 0.0121(3) Uani 1 1 d . . .
C12 C -0.0205(3) 0.00144(16) 0.63259(14) 0.0175(4) Uani 1 1 d . . .
O13 O -0.1796(2) 0.03284(13) 0.66080(12) 0.0249(4) Uani 1 1 d . . .
H13 H -0.208(4) 0.081(2) 0.6885(19) 0.030 Uiso 1 1 d . U .
C14 C 0.0341(3) -0.08160(17) 0.58022(16) 0.0240(5) Uani 1 1 d . . .
H14 H -0.0402 -0.1131 0.5675 0.029 Uiso 1 1 calc R U .
C15 C 0.1956(3) -0.11693(17) 0.54761(16) 0.0261(5) Uani 1 1 d . . .
H15 H 0.2353 -0.1726 0.5113 0.031 Uiso 1 1 calc R U .
C16 C 0.3007(3) -0.06961(16) 0.56870(14) 0.0207(5) Uani 1 1 d . . .
H16 H 0.4136 -0.0933 0.5471 0.025 Uiso 1 1 calc R U .
C17 C 0.2411(3) 0.01156(15) 0.62094(13) 0.0149(4) Uani 1 1 d . . .
C18 C 0.3528(2) 0.06171(15) 0.64571(14) 0.0153(4) Uani 1 1 d . . .
H18A H 0.4486 0.0562 0.6006 0.018 Uiso 1 1 calc R U .
H18B H 0.3909 0.0257 0.6974 0.018 Uiso 1 1 calc R U .
C31 C 0.3286(2) 0.26820(15) 0.57295(13) 0.0133(4) Uani 1 1 d . . .
C32 C 0.4529(3) 0.31119(16) 0.57482(15) 0.0179(4) Uani 1 1 d . . .
H32 H 0.4951 0.3056 0.6249 0.022 Uiso 1 1 calc R U .
C33 C 0.5143(3) 0.36221(18) 0.50289(16) 0.0248(5) Uani 1 1 d . . .
H33 H 0.5982 0.3920 0.5042 0.030 Uiso 1 1 calc R U .
C34 C 0.4545(3) 0.3700(2) 0.42959(17) 0.0314(6) Uani 1 1 d . . .
H34 H 0.4974 0.4049 0.3807 0.038 Uiso 1 1 calc R U .
C35 C 0.3318(3) 0.3268(2) 0.42736(16) 0.0287(6) Uani 1 1 d . . .
H35 H 0.2913 0.3318 0.3768 0.034 Uiso 1 1 calc R U .
C36 C 0.2679(3) 0.27631(18) 0.49869(14) 0.0192(4) Uani 1 1 d . . .
H36 H 0.1832 0.2474 0.4971 0.023 Uiso 1 1 calc R U .
C41 C -0.0242(2) 0.46529(14) 0.72348(13) 0.0106(4) Uani 1 1 d . . .
C42 C -0.0397(3) 0.55533(15) 0.76286(14) 0.0154(4) Uani 1 1 d . . .
H42 H -0.0836 0.5608 0.8210 0.018 Uiso 1 1 calc R U .
C43 C 0.0091(3) 0.63649(16) 0.71678(15) 0.0189(4) Uani 1 1 d . . .
H43 H 0.0005 0.6966 0.7439 0.023 Uiso 1 1 calc R U .
C44 C 0.0702(3) 0.63038(16) 0.63139(15) 0.0194(5) Uani 1 1 d . . .
H44 H 0.1052 0.6856 0.6006 0.023 Uiso 1 1 calc R U .
C45 C 0.0802(3) 0.54363(16) 0.59131(14) 0.0179(4) Uani 1 1 d . . .
H45 H 0.1197 0.5399 0.5327 0.022 Uiso 1 1 calc R U .
C46 C 0.0319(2) 0.46151(15) 0.63744(13) 0.0129(4) Uani 1 1 d . . .
H46 H 0.0375 0.4025 0.6097 0.016 Uiso 1 1 calc R U .
C47 C -0.0350(2) 0.34381(15) 0.88390(13) 0.0123(4) Uani 1 1 d . . .
C48 C -0.1067(3) 0.28319(16) 0.94630(13) 0.0160(4) Uani 1 1 d . . .
H48 H -0.1873 0.2563 0.9348 0.019 Uiso 1 1 calc R U .
C49 C -0.0609(3) 0.26228(17) 1.02441(14) 0.0210(5) Uani 1 1 d . . .
H49 H -0.1102 0.2213 1.0662 0.025 Uiso 1 1 calc R U .
C50 C 0.0574(3) 0.30117(18) 1.04187(15) 0.0238(5) Uani 1 1 d . . .
H50 H 0.0902 0.2859 1.0951 0.029 Uiso 1 1 calc R U .
C51 C 0.1268(3) 0.36193(17) 0.98143(15) 0.0213(5) Uani 1 1 d . . .
H51 H 0.2060 0.3896 0.9936 0.026 Uiso 1 1 calc R U .
C52 C 0.0818(3) 0.38289(16) 0.90302(14) 0.0157(4) Uani 1 1 d . . .
H52 H 0.1312 0.4244 0.8618 0.019 Uiso 1 1 calc R U .
C53 C -0.3101(2) 0.42271(15) 0.80335(13) 0.0120(4) Uani 1 1 d . . .
C54 C -0.4088(3) 0.42318(15) 0.74623(14) 0.0148(4) Uani 1 1 d . . .
H54 H -0.3640 0.3850 0.6974 0.018 Uiso 1 1 calc R U .
C55 C -0.5724(3) 0.47916(16) 0.76022(14) 0.0164(4) Uani 1 1 d . . .
H55 H -0.6387 0.4788 0.7210 0.020 Uiso 1 1 calc R U .
C56 C -0.6391(3) 0.53555(16) 0.83141(15) 0.0184(4) Uani 1 1 d . . .
H56 H -0.7506 0.5740 0.8409 0.022 Uiso 1 1 calc R U .
C57 C -0.5418(3) 0.53520(17) 0.88839(15) 0.0207(5) Uani 1 1 d . . .
H57 H -0.5870 0.5733 0.9373 0.025 Uiso 1 1 calc R U .
C58 C -0.3776(3) 0.47921(17) 0.87451(14) 0.0175(4) Uani 1 1 d . . .
H58 H -0.3117 0.4797 0.9139 0.021 Uiso 1 1 calc R U .
C101 C 0.5486(4) 0.7766(2) 0.8108(2) 0.0442(8) Uani 1 1 d . . .
H101 H 0.6129 0.7063 0.7912 0.053 Uiso 1 1 calc R U .
Cl11 Cl 0.65610(10) 0.86506(7) 0.76582(8) 0.0728(3) Uani 1 1 d . . .
Cl12 Cl 0.36019(10) 0.81105(6) 0.77759(5) 0.04111(17) Uani 1 1 d . . .
Cl13 Cl 0.52191(11) 0.77090(6) 0.92142(6) 0.0498(2) 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
Ru1 N1 2.1600(17) . ?
Ru1 P1 2.2024(5) . ?
Ru1 N11 2.2324(16) . ?
Ru1 P2 2.3231(5) . ?
Ru1 Cl2 2.4126(5) . ?
Ru1 Cl1 2.5499(5) . ?
P1 C31 1.808(2) . ?
P1 C8 1.823(2) . ?
P1 C18 1.842(2) . ?
P2 C47 1.837(2) . ?
P2 C41 1.844(2) . ?
P2 C53 1.848(2) . ?
N1 C2 1.346(3) . ?
N1 C7 1.381(3) . ?
C2 O3 1.339(3) . ?
C2 C4 1.392(3) . ?
O3 H3 0.82(3) . ?
C4 C5 1.371(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.374(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.509(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N11 C12 1.351(3) . ?
N11 C17 1.374(3) . ?
C12 O13 1.331(3) . ?
C12 C14 1.399(3) . ?
O13 H13 0.78(3) . ?
C14 C15 1.367(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.495(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C31 C32 1.397(3) . ?
C31 C36 1.400(3) . ?
C32 C33 1.390(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.391(3) . ?
C41 C42 1.405(3) . ?
C42 C43 1.391(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.389(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.400(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.394(3) . ?
C47 C48 1.406(3) . ?
C48 C49 1.385(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.393(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.379(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.387(3) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C58 1.391(3) . ?
C53 C54 1.395(3) . ?
C54 C55 1.392(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.390(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.384(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.396(3) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C101 Cl12 1.758(3) . ?
C101 Cl11 1.759(3) . ?
C101 Cl13 1.766(4) . ?
C101 H101 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 P1 77.10(5) . . ?
N1 Ru1 N11 90.36(6) . . ?
P1 Ru1 N11 81.68(5) . . ?
N1 Ru1 P2 92.24(5) . . ?
P1 Ru1 P2 97.910(18) . . ?
N11 Ru1 P2 177.21(4) . . ?
N1 Ru1 Cl2 173.76(5) . . ?
P1 Ru1 Cl2 98.721(19) . . ?
N11 Ru1 Cl2 84.40(5) . . ?
P2 Ru1 Cl2 92.936(17) . . ?
N1 Ru1 Cl1 94.53(5) . . ?
P1 Ru1 Cl1 171.438(19) . . ?
N11 Ru1 Cl1 96.71(5) . . ?
P2 Ru1 Cl1 84.096(17) . . ?
Cl2 Ru1 Cl1 89.463(17) . . ?
C31 P1 C8 108.50(10) . . ?
C31 P1 C18 104.10(9) . . ?
C8 P1 C18 102.75(10) . . ?
C31 P1 Ru1 132.25(7) . . ?
C8 P1 Ru1 102.91(7) . . ?
C18 P1 Ru1 102.89(7) . . ?
C47 P2 C41 105.28(9) . . ?
C47 P2 C53 101.13(9) . . ?
C41 P2 C53 97.99(9) . . ?
C47 P2 Ru1 111.69(6) . . ?
C41 P2 Ru1 119.12(7) . . ?
C53 P2 Ru1 119.15(7) . . ?
C2 N1 C7 116.42(17) . . ?
C2 N1 Ru1 125.04(13) . . ?
C7 N1 Ru1 118.51(13) . . ?
O3 C2 N1 120.34(18) . . ?
O3 C2 C4 116.37(18) . . ?
N1 C2 C4 123.28(19) . . ?
C2 O3 H3 109.8(19) . . ?
C5 C4 C2 119.1(2) . . ?
C5 C4 H4 120.5 . . ?
C2 C4 H4 120.5 . . ?
C4 C5 C6 118.9(2) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C7 C6 C5 119.3(2) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 N1 122.48(19) . . ?
C6 C7 C8 120.37(18) . . ?
N1 C7 C8 116.95(17) . . ?
C7 C8 P1 104.92(14) . . ?
C7 C8 H8A 110.8 . . ?
P1 C8 H8A 110.8 . . ?
C7 C8 H8B 110.8 . . ?
P1 C8 H8B 110.8 . . ?
H8A C8 H8B 108.8 . . ?
C12 N11 C17 116.57(18) . . ?
C12 N11 Ru1 125.01(14) . . ?
C17 N11 Ru1 117.58(13) . . ?
O13 C12 N11 120.82(19) . . ?
O13 C12 C14 115.9(2) . . ?
N11 C12 C14 123.3(2) . . ?
C12 O13 H13 114(2) . . ?
C15 C14 C12 119.2(2) . . ?
C15 C14 H14 120.4 . . ?
C12 C14 H14 120.4 . . ?
C14 C15 C16 118.6(2) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C17 C16 C15 120.0(2) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
N11 C17 C16 122.3(2) . . ?
N11 C17 C18 117.01(18) . . ?
C16 C17 C18 120.6(2) . . ?
C17 C18 P1 109.93(14) . . ?
C17 C18 H18A 109.7 . . ?
P1 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
P1 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C32 C31 C36 119.8(2) . . ?
C32 C31 P1 121.46(17) . . ?
C36 C31 P1 118.73(16) . . ?
C33 C32 C31 119.6(2) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C34 C33 C32 120.6(2) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 120.0(2) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.3(2) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C31 119.8(2) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
C46 C41 C42 118.87(18) . . ?
C46 C41 P2 118.35(15) . . ?
C42 C41 P2 122.60(15) . . ?
C43 C42 C41 120.0(2) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 C42 120.6(2) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C45 C44 C43 119.88(19) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 119.8(2) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C41 C46 C45 120.79(19) . . ?
C41 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C52 C47 C48 118.29(19) . . ?
C52 C47 P2 124.76(16) . . ?
C48 C47 P2 116.72(15) . . ?
C49 C48 C47 120.6(2) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C48 C49 C50 120.1(2) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C51 C50 C49 119.7(2) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C50 C51 C52 120.4(2) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C51 C52 C47 120.8(2) . . ?
C51 C52 H52 119.6 . . ?
C47 C52 H52 119.6 . . ?
C58 C53 C54 118.94(19) . . ?
C58 C53 P2 121.17(16) . . ?
C54 C53 P2 119.74(16) . . ?
C55 C54 C53 120.6(2) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C56 C55 C54 120.2(2) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C57 C56 C55 119.5(2) . . ?
C57 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?
C56 C57 C58 120.5(2) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
C53 C58 C57 120.3(2) . . ?
C53 C58 H58 119.8 . . ?
C57 C58 H58 119.8 . . ?
Cl12 C101 Cl11 110.10(16) . . ?
Cl12 C101 Cl13 110.64(17) . . ?
Cl11 C101 Cl13 110.9(2) . . ?
Cl12 C101 H101 108.4 . . ?
Cl11 C101 H101 108.4 . . ?
Cl13 C101 H101 108.4 . . ?

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
C7 N1 C2 O3 -173.10(18) . . . . ?
Ru1 N1 C2 O3 4.7(3) . . . . ?
C7 N1 C2 C4 6.1(3) . . . . ?
Ru1 N1 C2 C4 -176.11(16) . . . . ?
O3 C2 C4 C5 178.6(2) . . . . ?
N1 C2 C4 C5 -0.6(3) . . . . ?
C2 C4 C5 C6 -4.3(3) . . . . ?
C4 C5 C6 C7 3.5(3) . . . . ?
C5 C6 C7 N1 2.3(3) . . . . ?
C5 C6 C7 C8 -172.5(2) . . . . ?
C2 N1 C7 C6 -6.9(3) . . . . ?
Ru1 N1 C7 C6 175.12(16) . . . . ?
C2 N1 C7 C8 168.03(18) . . . . ?
Ru1 N1 C7 C8 -10.0(2) . . . . ?
C6 C7 C8 P1 152.60(17) . . . . ?
N1 C7 C8 P1 -22.4(2) . . . . ?
C31 P1 C8 C7 -174.07(13) . . . . ?
C18 P1 C8 C7 -64.25(15) . . . . ?
Ru1 P1 C8 C7 42.40(14) . . . . ?
C17 N11 C12 O13 -179.48(19) . . . . ?
Ru1 N11 C12 O13 -10.3(3) . . . . ?
C17 N11 C12 C14 -0.1(3) . . . . ?
Ru1 N11 C12 C14 169.15(17) . . . . ?
O13 C12 C14 C15 178.9(2) . . . . ?
N11 C12 C14 C15 -0.6(4) . . . . ?
C12 C14 C15 C16 0.8(4) . . . . ?
C14 C15 C16 C17 -0.5(3) . . . . ?
C12 N11 C17 C16 0.5(3) . . . . ?
Ru1 N11 C17 C16 -169.59(16) . . . . ?
C12 N11 C17 C18 -178.43(18) . . . . ?
Ru1 N11 C17 C18 11.5(2) . . . . ?
C15 C16 C17 N11 -0.2(3) . . . . ?
C15 C16 C17 C18 178.7(2) . . . . ?
N11 C17 C18 P1 -31.2(2) . . . . ?
C16 C17 C18 P1 149.92(17) . . . . ?
C31 P1 C18 C17 -105.35(15) . . . . ?
C8 P1 C18 C17 141.55(15) . . . . ?
Ru1 P1 C18 C17 34.88(15) . . . . ?
C8 P1 C31 C32 10.8(2) . . . . ?
C18 P1 C31 C32 -98.06(18) . . . . ?
Ru1 P1 C31 C32 139.33(14) . . . . ?
C8 P1 C31 C36 -170.59(17) . . . . ?
C18 P1 C31 C36 80.51(18) . . . . ?
Ru1 P1 C31 C36 -42.1(2) . . . . ?
C36 C31 C32 C33 0.4(3) . . . . ?
P1 C31 C32 C33 178.93(17) . . . . ?
C31 C32 C33 C34 -0.5(4) . . . . ?
C32 C33 C34 C35 0.1(4) . . . . ?
C33 C34 C35 C36 0.4(4) . . . . ?
C34 C35 C36 C31 -0.6(4) . . . . ?
C32 C31 C36 C35 0.2(3) . . . . ?
P1 C31 C36 C35 -178.43(18) . . . . ?
C47 P2 C41 C46 146.02(16) . . . . ?
C53 P2 C41 C46 -110.07(17) . . . . ?
Ru1 P2 C41 C46 19.81(18) . . . . ?
C47 P2 C41 C42 -38.91(19) . . . . ?
C53 P2 C41 C42 65.00(18) . . . . ?
Ru1 P2 C41 C42 -165.12(14) . . . . ?
C46 C41 C42 C43 -3.5(3) . . . . ?
P2 C41 C42 C43 -178.58(16) . . . . ?
C41 C42 C43 C44 1.4(3) . . . . ?
C42 C43 C44 C45 1.1(3) . . . . ?
C43 C44 C45 C46 -1.4(3) . . . . ?
C42 C41 C46 C45 3.3(3) . . . . ?
P2 C41 C46 C45 178.53(16) . . . . ?
C44 C45 C46 C41 -0.8(3) . . . . ?
C41 P2 C47 C52 -20.9(2) . . . . ?
C53 P2 C47 C52 -122.45(18) . . . . ?
Ru1 P2 C47 C52 109.78(17) . . . . ?
C41 P2 C47 C48 164.81(15) . . . . ?
C53 P2 C47 C48 63.25(17) . . . . ?
Ru1 P2 C47 C48 -64.52(17) . . . . ?
C52 C47 C48 C49 -0.6(3) . . . . ?
P2 C47 C48 C49 174.10(17) . . . . ?
C47 C48 C49 C50 -0.1(3) . . . . ?
C48 C49 C50 C51 1.0(3) . . . . ?
C49 C50 C51 C52 -1.2(3) . . . . ?
C50 C51 C52 C47 0.5(3) . . . . ?
C48 C47 C52 C51 0.4(3) . . . . ?
P2 C47 C52 C51 -173.82(17) . . . . ?
C47 P2 C53 C58 21.39(19) . . . . ?
C41 P2 C53 C58 -86.00(18) . . . . ?
Ru1 P2 C53 C58 144.14(15) . . . . ?
C47 P2 C53 C54 -163.20(16) . . . . ?
C41 P2 C53 C54 89.41(17) . . . . ?
Ru1 P2 C53 C54 -40.45(18) . . . . ?
C58 C53 C54 C55 -0.1(3) . . . . ?
P2 C53 C54 C55 -175.59(16) . . . . ?
C53 C54 C55 C56 0.1(3) . . . . ?
C54 C55 C56 C57 -0.3(3) . . . . ?
C55 C56 C57 C58 0.3(3) . . . . ?
C54 C53 C58 C57 0.1(3) . . . . ?
P2 C53 C58 C57 175.58(17) . . . . ?
C56 C57 C58 C53 -0.3(3) . . . . ?

#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR MAARSPNOH                                            #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# 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_MAARS800
_database_code_depnum_ccdc_archive 'CCDC 1515990'
_audit_update_record             
;
2016-11-09 deposited with the CCDC.
2017-07-10 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                              CHEMICAL_INFORMATION                          #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H36 Cl N2 O2 P2 Ru, C H4 O, Cl'
_chemical_formula_sum            'C35 H40 Cl2 N2 O3 P2 Ru'
_chemical_formula_weight         770.60
_chemical_compound_source        'synthesis as described'

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


_space_group_crystal_system      Monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.1524(5)
_cell_length_b                   14.2669(6)
_cell_length_c                   18.7481(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.965(2)
_cell_angle_gamma                90
_cell_volume                     3398.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9599
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.51
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1584
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_T_max  0.928

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

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_r_equivalents  0.0257
_diffrn_reflns_av_uneti/neti     0.0342
_diffrn_reflns_number            21377
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.704
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_reflns_number_total             7751
_reflns_number_gt                6497
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'

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

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0563P)²+1.3518P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7751
_refine_ls_number_parameters     413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.1028
_refine_ls_wR_factor_gt          0.0886
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.130



# ............... End of .RES file .............................................

#
# .HKL SHELXL file: MAARS800.hkl
#
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.23436(2) 0.77728(2) 0.58829(2) 0.01153(7) Uani 1 1 d . . . . .
Cl1 Cl 0.08290(5) 0.73365(4) 0.49248(4) 0.01951(14) Uani 1 1 d . . . . .
P1 P 0.32800(5) 0.65125(4) 0.55767(3) 0.01320(14) Uani 1 1 d . . . . .
P2 P 0.17997(5) 0.73900(5) 0.68472(4) 0.01411(14) Uani 1 1 d . . . . .
N1 N 0.15478(16) 0.90357(14) 0.59600(12) 0.0153(4) Uani 1 1 d . . . . .
N2 N 0.36703(16) 0.82238(14) 0.66900(11) 0.0135(4) Uani 1 1 d . . . . .
O1 O 0.20989(16) 0.94910(13) 0.49808(11) 0.0238(4) Uani 1 1 d . . . . .
H1 H 0.2031 0.9918 0.4663 0.036 Uiso 1 1 calc R U . . .
O2 O 0.42539(14) 0.87288(13) 0.57406(10) 0.0200(4) Uani 1 1 d . . . . .
H2B H 0.4802 0.8892 0.5623 0.030 Uiso 1 1 calc R U . . .
C1 C 0.1575(2) 0.97244(18) 0.54774(14) 0.0180(5) Uani 1 1 d . . . . .
C2 C 0.1080(2) 1.05870(18) 0.54975(16) 0.0229(6) Uani 1 1 d . . . . .
H2 H 0.1125 1.1071 0.5159 0.027 Uiso 1 1 calc R U . . .
C3 C 0.0526(2) 1.07173(19) 0.60201(16) 0.0232(6) Uani 1 1 d . . . . .
H3 H 0.0187 1.1298 0.6050 0.028 Uiso 1 1 calc R U . . .
C4 C 0.0467(2) 0.99935(19) 0.65052(15) 0.0224(6) Uani 1 1 d . . . . .
H4 H 0.0082 1.0073 0.6866 0.027 Uiso 1 1 calc R U . . .
C5 C 0.0974(2) 0.91572(18) 0.64554(14) 0.0180(5) Uani 1 1 d . . . . .
C6 C 0.0844(2) 0.8318(2) 0.69023(16) 0.0238(6) Uani 1 1 d . . . . .
H6A H 0.0121 0.8069 0.6720 0.029 Uiso 1 1 calc R U . . .
H6B H 0.0944 0.8506 0.7424 0.029 Uiso 1 1 calc R U . . .
C7 C 0.2914(2) 0.7602(2) 0.76488(15) 0.0218(6) Uani 1 1 d . . . . .
H7A H 0.2682 0.8004 0.8008 0.026 Uiso 1 1 calc R U . . .
H7B H 0.3159 0.6999 0.7894 0.026 Uiso 1 1 calc R U . . .
C8 C 0.3809(2) 0.80709(17) 0.74252(13) 0.0148(5) Uani 1 1 d . . . . .
C9 C 0.4724(2) 0.83013(19) 0.79413(14) 0.0193(5) Uani 1 1 d . . . . .
H9 H 0.4793 0.8189 0.8451 0.023 Uiso 1 1 calc R U . . .
C10 C 0.5545(2) 0.87002(19) 0.77082(15) 0.0225(6) Uani 1 1 d . . . . .
H10 H 0.6187 0.8856 0.8056 0.027 Uiso 1 1 calc R U . . .
C11 C 0.5417(2) 0.88686(19) 0.69604(15) 0.0214(6) Uani 1 1 d . . . . .
H11 H 0.5966 0.9147 0.6788 0.026 Uiso 1 1 calc R U . . .
C12 C 0.44685(19) 0.86204(17) 0.64686(14) 0.0148(5) Uani 1 1 d . . . . .
C13 C 0.1173(2) 0.63067(19) 0.70860(14) 0.0188(5) Uani 1 1 d . . . . .
C14 C 0.1965(2) 0.55009(19) 0.72079(17) 0.0273(6) Uani 1 1 d . . . . .
H14A H 0.2540 0.5629 0.7647 0.041 Uiso 1 1 calc R U . . .
H14B H 0.2250 0.5441 0.6776 0.041 Uiso 1 1 calc R U . . .
H14C H 0.1613 0.4916 0.7279 0.041 Uiso 1 1 calc R U . . .
C15 C 0.0222(2) 0.6068(2) 0.64447(17) 0.0283(6) Uani 1 1 d . . . . .
H15A H 0.0454 0.5979 0.5993 0.042 Uiso 1 1 calc R U . . .
H15B H -0.0289 0.6582 0.6373 0.042 Uiso 1 1 calc R U . . .
H15C H -0.0107 0.5490 0.6559 0.042 Uiso 1 1 calc R U . . .
C16 C 0.0823(3) 0.6470(2) 0.77951(17) 0.0290(7) Uani 1 1 d . . . . .
H16A H 0.0510 0.5894 0.7928 0.044 Uiso 1 1 calc R U . . .
H16B H 0.0302 0.6976 0.7715 0.044 Uiso 1 1 calc R U . . .
H16C H 0.1434 0.6644 0.8196 0.044 Uiso 1 1 calc R U . . .
C21 C 0.2918(2) 0.52745(17) 0.55895(14) 0.0162(5) Uani 1 1 d . . . . .
C22 C 0.1872(2) 0.5015(2) 0.52961(15) 0.0227(6) Uani 1 1 d . . . . .
H22 H 0.1361 0.5480 0.5095 0.027 Uiso 1 1 calc R U . . .
C23 C 0.1571(2) 0.4079(2) 0.52951(16) 0.0268(6) Uani 1 1 d . . . . .
H23 H 0.0854 0.3909 0.5105 0.032 Uiso 1 1 calc R U . . .
C24 C 0.2317(3) 0.3399(2) 0.55713(15) 0.0266(6) Uani 1 1 d . . . . .
H24 H 0.2112 0.2760 0.5563 0.032 Uiso 1 1 calc R U . . .
C25 C 0.3357(2) 0.36426(19) 0.58587(16) 0.0247(6) Uani 1 1 d . . . . .
H25 H 0.3866 0.3173 0.6050 0.030 Uiso 1 1 calc R U . . .
C26 C 0.3660(2) 0.45783(18) 0.58674(15) 0.0192(5) Uani 1 1 d . . . . .
H26 H 0.4377 0.4744 0.6064 0.023 Uiso 1 1 calc R U . . .
C27 C 0.46757(19) 0.64936(16) 0.60556(14) 0.0144(5) Uani 1 1 d . . . . .
C28 C 0.4969(2) 0.63118(17) 0.68165(14) 0.0179(5) Uani 1 1 d . . . . .
H28 H 0.4441 0.6195 0.7068 0.021 Uiso 1 1 calc R U . . .
C29 C 0.6018(2) 0.62999(19) 0.72067(15) 0.0214(6) Uani 1 1 d . . . . .
H29 H 0.6208 0.6172 0.7721 0.026 Uiso 1 1 calc R U . . .
C30 C 0.6788(2) 0.6476(2) 0.68392(16) 0.0245(6) Uani 1 1 d . . . . .
H30 H 0.7510 0.6459 0.7102 0.029 Uiso 1 1 calc R U . . .
C31 C 0.6512(2) 0.6675(2) 0.60942(16) 0.0240(6) Uani 1 1 d . . . . .
H31 H 0.7042 0.6811 0.5848 0.029 Uiso 1 1 calc R U . . .
C32 C 0.5461(2) 0.66786(19) 0.57036(15) 0.0198(5) Uani 1 1 d . . . . .
H32 H 0.5277 0.6809 0.5189 0.024 Uiso 1 1 calc R U . . .
C33 C 0.32952(19) 0.66652(18) 0.46100(14) 0.0165(5) Uani 1 1 d . . . . .
C34 C 0.3443(2) 0.59201(18) 0.41663(15) 0.0198(5) Uani 1 1 d . . . . .
H34 H 0.3512 0.5301 0.4359 0.024 Uiso 1 1 calc R U . . .
C35 C 0.3492(2) 0.6076(2) 0.34432(16) 0.0243(6) Uani 1 1 d . . . . .
H35 H 0.3594 0.5562 0.3146 0.029 Uiso 1 1 calc R U . . .
C36 C 0.3393(2) 0.6967(2) 0.31552(15) 0.0227(6) Uani 1 1 d . . . . .
H36 H 0.3425 0.7070 0.2661 0.027 Uiso 1 1 calc R U . . .
C37 C 0.3247(2) 0.77193(19) 0.35922(15) 0.0227(6) Uani 1 1 d . . . . .
H37 H 0.3191 0.8338 0.3398 0.027 Uiso 1 1 calc R U . . .
C38 C 0.3184(2) 0.75667(19) 0.43059(15) 0.0195(5) Uani 1 1 d . . . . .
H38 H 0.3063 0.8081 0.4595 0.023 Uiso 1 1 calc R U . . .
C101 C 0.5833(3) 0.8960(2) 0.45842(17) 0.0327(7) Uani 1 1 d . . . . .
H10A H 0.6326 0.9348 0.4401 0.049 Uiso 1 1 calc R U . . .
H10B H 0.5122 0.9034 0.4260 0.049 Uiso 1 1 calc R U . . .
H10C H 0.6045 0.8301 0.4590 0.049 Uiso 1 1 calc R U . . .
O101 O 0.58396(16) 0.92453(17) 0.53121(12) 0.0337(5) Uani 1 1 d . . . . .
H101 H 0.6433 0.9135 0.5598 0.051 Uiso 1 1 calc R U . . .
Cl11 Cl 0.80383(7) 0.90650(8) 0.62203(5) 0.0546(3) 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
Ru1 N2 2.094(2) . ?
Ru1 N1 2.107(2) . ?
Ru1 P2 2.1787(7) . ?
Ru1 P1 2.3334(6) . ?
Ru1 Cl1 2.3945(7) . ?
P1 C27 1.824(3) . ?
P1 C33 1.831(3) . ?
P1 C21 1.831(3) . ?
P2 C7 1.833(3) . ?
P2 C6 1.846(3) . ?
P2 C13 1.860(3) . ?
N1 C1 1.342(3) . ?
N1 C5 1.351(3) . ?
N2 C12 1.349(3) . ?
N2 C8 1.360(3) . ?
O1 C1 1.336(3) . ?
O1 H1 0.8400 . ?
O2 C12 1.330(3) . ?
O2 H2B 0.8400 . ?
C1 C2 1.397(4) . ?
C2 C3 1.376(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.496(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.505(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.375(4) . ?
C9 C10 1.387(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(4) . ?
C11 H11 0.9500 . ?
C13 C14 1.528(4) . ?
C13 C16 1.533(4) . ?
C13 C15 1.533(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C21 C22 1.393(4) . ?
C21 C26 1.395(4) . ?
C22 C23 1.393(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.387(4) . ?
C27 C28 1.403(4) . ?
C28 C29 1.384(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.394(4) . ?
C33 C38 1.399(4) . ?
C34 C35 1.391(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.375(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.393(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.379(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C101 O101 1.422(3) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
O101 H101 0.8400 . ?

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
N2 Ru1 N1 91.35(8) . . ?
N2 Ru1 P2 82.43(6) . . ?
N1 Ru1 P2 83.23(6) . . ?
N2 Ru1 P1 91.16(6) . . ?
N1 Ru1 P1 168.18(6) . . ?
P2 Ru1 P1 108.56(2) . . ?
N2 Ru1 Cl1 176.86(6) . . ?
N1 Ru1 Cl1 86.68(6) . . ?
P2 Ru1 Cl1 99.76(3) . . ?
P1 Ru1 Cl1 90.28(2) . . ?
C27 P1 C33 102.84(11) . . ?
C27 P1 C21 102.20(11) . . ?
C33 P1 C21 101.37(12) . . ?
C27 P1 Ru1 114.74(8) . . ?
C33 P1 Ru1 107.05(8) . . ?
C21 P1 Ru1 125.77(9) . . ?
C7 P2 C6 104.32(14) . . ?
C7 P2 C13 104.48(12) . . ?
C6 P2 C13 103.43(13) . . ?
C7 P2 Ru1 105.94(9) . . ?
C6 P2 Ru1 103.93(9) . . ?
C13 P2 Ru1 131.98(9) . . ?
C1 N1 C5 119.1(2) . . ?
C1 N1 Ru1 118.67(17) . . ?
C5 N1 Ru1 122.18(17) . . ?
C12 N2 C8 117.9(2) . . ?
C12 N2 Ru1 118.43(17) . . ?
C8 N2 Ru1 123.48(16) . . ?
C1 O1 H1 109.5 . . ?
C12 O2 H2B 109.5 . . ?
O1 C1 N1 113.3(2) . . ?
O1 C1 C2 124.5(2) . . ?
N1 C1 C2 122.2(2) . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 121.5(2) . . ?
N1 C5 C6 116.5(2) . . ?
C4 C5 C6 121.8(2) . . ?
C5 C6 P2 111.42(18) . . ?
C5 C6 H6A 109.3 . . ?
P2 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
P2 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 P2 111.25(18) . . ?
C8 C7 H7A 109.4 . . ?
P2 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
P2 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N2 C8 C9 122.6(2) . . ?
N2 C8 C7 116.3(2) . . ?
C9 C8 C7 121.0(2) . . ?
C8 C9 C10 119.2(2) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C9 C10 C11 119.2(2) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C10 C11 C12 118.6(2) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
O2 C12 N2 112.9(2) . . ?
O2 C12 C11 124.5(2) . . ?
N2 C12 C11 122.6(2) . . ?
C14 C13 C16 109.3(2) . . ?
C14 C13 C15 109.7(2) . . ?
C16 C13 C15 110.3(2) . . ?
C14 C13 P2 109.53(18) . . ?
C16 C13 P2 109.49(19) . . ?
C15 C13 P2 108.58(18) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C21 C26 118.8(2) . . ?
C22 C21 P1 119.0(2) . . ?
C26 C21 P1 122.2(2) . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 120.6(3) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C32 C27 C28 118.4(2) . . ?
C32 C27 P1 122.8(2) . . ?
C28 C27 P1 118.76(19) . . ?
C29 C28 C27 121.0(2) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 119.4(3) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C31 C30 C29 120.3(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 120.1(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C27 120.7(3) . . ?
C31 C32 H32 119.6 . . ?
C27 C32 H32 119.6 . . ?
C34 C33 C38 118.3(2) . . ?
C34 C33 P1 122.6(2) . . ?
C38 C33 P1 119.08(19) . . ?
C35 C34 C33 120.6(2) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C36 C35 C34 120.5(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 119.7(3) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C33 120.9(2) . . ?
C37 C38 H38 119.5 . . ?
C33 C38 H38 119.5 . . ?
O101 C101 H10A 109.5 . . ?
O101 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
O101 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C101 O101 H101 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
C5 N1 C1 O1 -175.0(2) . . . . ?
Ru1 N1 C1 O1 2.0(3) . . . . ?
C5 N1 C1 C2 4.0(4) . . . . ?
Ru1 N1 C1 C2 -179.10(19) . . . . ?
O1 C1 C2 C3 177.1(3) . . . . ?
N1 C1 C2 C3 -1.7(4) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C1 N1 C5 C4 -3.9(4) . . . . ?
Ru1 N1 C5 C4 179.21(19) . . . . ?
C1 N1 C5 C6 171.2(2) . . . . ?
Ru1 N1 C5 C6 -5.6(3) . . . . ?
C3 C4 C5 N1 1.8(4) . . . . ?
C3 C4 C5 C6 -173.2(3) . . . . ?
N1 C5 C6 P2 15.4(3) . . . . ?
C4 C5 C6 P2 -169.4(2) . . . . ?
C7 P2 C6 C5 93.4(2) . . . . ?
C13 P2 C6 C5 -157.5(2) . . . . ?
Ru1 P2 C6 C5 -17.4(2) . . . . ?
C6 P2 C7 C8 -102.8(2) . . . . ?
C13 P2 C7 C8 148.92(19) . . . . ?
Ru1 P2 C7 C8 6.5(2) . . . . ?
C12 N2 C8 C9 -0.2(3) . . . . ?
Ru1 N2 C8 C9 174.31(19) . . . . ?
C12 N2 C8 C7 -178.3(2) . . . . ?
Ru1 N2 C8 C7 -3.8(3) . . . . ?
P2 C7 C8 N2 -2.3(3) . . . . ?
P2 C7 C8 C9 179.5(2) . . . . ?
N2 C8 C9 C10 -0.4(4) . . . . ?
C7 C8 C9 C10 177.6(2) . . . . ?
C8 C9 C10 C11 0.9(4) . . . . ?
C9 C10 C11 C12 -0.7(4) . . . . ?
C8 N2 C12 O2 179.3(2) . . . . ?
Ru1 N2 C12 O2 4.5(3) . . . . ?
C8 N2 C12 C11 0.4(4) . . . . ?
Ru1 N2 C12 C11 -174.39(19) . . . . ?
C10 C11 C12 O2 -178.8(2) . . . . ?
C10 C11 C12 N2 0.0(4) . . . . ?
C7 P2 C13 C14 -60.4(2) . . . . ?
C6 P2 C13 C14 -169.3(2) . . . . ?
Ru1 P2 C13 C14 67.5(2) . . . . ?
C7 P2 C13 C16 59.5(2) . . . . ?
C6 P2 C13 C16 -49.5(2) . . . . ?
Ru1 P2 C13 C16 -172.67(15) . . . . ?
C7 P2 C13 C15 179.9(2) . . . . ?
C6 P2 C13 C15 71.0(2) . . . . ?
Ru1 P2 C13 C15 -52.2(2) . . . . ?
C27 P1 C21 C22 177.0(2) . . . . ?
C33 P1 C21 C22 -77.0(2) . . . . ?
Ru1 P1 C21 C22 43.9(2) . . . . ?
C27 P1 C21 C26 -4.6(2) . . . . ?
C33 P1 C21 C26 101.4(2) . . . . ?
Ru1 P1 C21 C26 -137.70(19) . . . . ?
C26 C21 C22 C23 1.3(4) . . . . ?
P1 C21 C22 C23 179.8(2) . . . . ?
C21 C22 C23 C24 -1.5(4) . . . . ?
C22 C23 C24 C25 1.0(4) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C24 C25 C26 C21 0.2(4) . . . . ?
C22 C21 C26 C25 -0.7(4) . . . . ?
P1 C21 C26 C25 -179.1(2) . . . . ?
C33 P1 C27 C32 6.8(2) . . . . ?
C21 P1 C27 C32 111.7(2) . . . . ?
Ru1 P1 C27 C32 -109.0(2) . . . . ?
C33 P1 C27 C28 -175.11(19) . . . . ?
C21 P1 C27 C28 -70.3(2) . . . . ?
Ru1 P1 C27 C28 69.0(2) . . . . ?
C32 C27 C28 C29 -1.1(4) . . . . ?
P1 C27 C28 C29 -179.3(2) . . . . ?
C27 C28 C29 C30 0.4(4) . . . . ?
C28 C29 C30 C31 1.0(4) . . . . ?
C29 C30 C31 C32 -1.6(4) . . . . ?
C30 C31 C32 C27 0.8(4) . . . . ?
C28 C27 C32 C31 0.6(4) . . . . ?
P1 C27 C32 C31 178.6(2) . . . . ?
C27 P1 C33 C34 81.9(2) . . . . ?
C21 P1 C33 C34 -23.6(2) . . . . ?
Ru1 P1 C33 C34 -156.8(2) . . . . ?
C27 P1 C33 C38 -96.2(2) . . . . ?
C21 P1 C33 C38 158.3(2) . . . . ?
Ru1 P1 C33 C38 25.0(2) . . . . ?
C38 C33 C34 C35 0.8(4) . . . . ?
P1 C33 C34 C35 -177.4(2) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C34 C35 C36 C37 0.2(4) . . . . ?
C35 C36 C37 C38 -1.1(4) . . . . ?
C36 C37 C38 C33 1.9(4) . . . . ?
C34 C33 C38 C37 -1.7(4) . . . . ?
P1 C33 C38 C37 176.5(2) . . . . ?

#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR MAARS800                                             #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# 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_MARUBIS
_database_code_depnum_ccdc_archive 'CCDC 1453001'
_audit_update_record             
;
2016-02-11 deposited with the CCDC.
2017-07-10 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                              CHEMICAL_INFORMATION                          #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C37 H34 Cl4 N2 O2 P2 Ru'
_chemical_formula_sum            'C37 H34 Cl4 N2 O2 P2 Ru'
_chemical_formula_weight         843.47
_chemical_compound_source        'synthesis as described'

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


_space_group_crystal_system      Monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.1626(13)
_cell_length_b                   17.2124(19)
_cell_length_c                   15.9415(18)
_cell_angle_alpha                90
_cell_angle_beta                 110.623(3)
_cell_angle_gamma                90
_cell_volume                     3637.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9811
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.31
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1712
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_T_max  0.950

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

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.1898
_diffrn_reflns_av_uneti/neti     0.0784
_diffrn_reflns_number            78148
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.976
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             8329
_reflns_number_gt                5909
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'SAINT (Bruker, 2014); XPREP (Sheldrick, 2014)'
_computing_cell_refinement       'APEX2 (Bruker, 2014); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014); XPREP (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CRYSCALc (T. Roisnel, local program, 2015)'

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

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0432P)²+4.6599P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8329
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1122
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.309
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.127

# End of res file

#
# .hkl SHELXL file: MARuBIS.hkl
#
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.50654(2) 0.19404(2) 0.29832(2) 0.00843(9) Uani 1 1 d . . .
Cl1 Cl 0.53270(7) 0.05158(5) 0.28559(7) 0.0158(2) Uani 1 1 d . . .
Cl2 Cl 0.32536(7) 0.16680(6) 0.20058(7) 0.0160(2) Uani 1 1 d . . .
P1 P 0.66761(7) 0.21646(5) 0.38424(7) 0.0101(2) Uani 1 1 d . . .
P2 P 0.45546(7) 0.31811(5) 0.29641(7) 0.0096(2) Uani 1 1 d . . .
N1 N 0.5005(2) 0.16173(18) 0.4279(2) 0.0106(7) Uani 1 1 d . . .
N2 N 0.5209(2) 0.22616(18) 0.1733(2) 0.0112(7) Uani 1 1 d . . .
O1 O 0.3576(2) 0.08369(17) 0.3716(2) 0.0199(7) Uani 1 1 d . . .
H1 H 0.3575 0.1051 0.3242 0.030 Uiso 1 1 calc R U .
O2 O 0.6237(2) 0.12168(17) 0.1680(2) 0.0246(7) Uani 1 1 d . . .
H2B H 0.5999 0.1039 0.2054 0.037 Uiso 1 1 calc R U .
C1 C 0.4338(3) 0.1108(2) 0.4404(3) 0.0130(8) Uani 1 1 d . . .
C2 C 0.4396(3) 0.0845(2) 0.5249(3) 0.0198(9) Uani 1 1 d . . .
H2 H 0.3914 0.0484 0.5303 0.024 Uiso 1 1 calc R U .
C3 C 0.5149(3) 0.1108(2) 0.6002(3) 0.0230(10) Uani 1 1 d . . .
H3 H 0.5197 0.0936 0.6581 0.028 Uiso 1 1 calc R U .
C4 C 0.5841(3) 0.1634(2) 0.5889(3) 0.0182(9) Uani 1 1 d . . .
H4 H 0.6364 0.1835 0.6397 0.022 Uiso 1 1 calc R U .
C5 C 0.5763(3) 0.1863(2) 0.5042(3) 0.0114(8) Uani 1 1 d . . .
C6 C 0.6558(3) 0.2381(2) 0.4923(3) 0.0117(8) Uani 1 1 d . . .
H6A H 0.7211 0.2291 0.5413 0.014 Uiso 1 1 calc R U .
H6B H 0.6367 0.2932 0.4943 0.014 Uiso 1 1 calc R U .
C7 C 0.7505(3) 0.1313(2) 0.4059(3) 0.0163(9) Uani 1 1 d . . .
C8 C 0.7458(3) 0.0753(2) 0.4677(3) 0.0227(10) Uani 1 1 d . . .
H8 H 0.7030 0.0830 0.5013 0.027 Uiso 1 1 calc R U .
C9 C 0.8041(3) 0.0080(3) 0.4799(4) 0.0334(13) Uani 1 1 d . . .
H9 H 0.8006 -0.0305 0.5215 0.040 Uiso 1 1 calc R U .
C10 C 0.8667(3) -0.0025(3) 0.4313(4) 0.0337(13) Uani 1 1 d . . .
H10 H 0.9061 -0.0485 0.4395 0.040 Uiso 1 1 calc R U .
C11 C 0.8727(3) 0.0526(3) 0.3715(3) 0.0298(12) Uani 1 1 d . . .
H11 H 0.9168 0.0449 0.3390 0.036 Uiso 1 1 calc R U .
C12 C 0.8146(3) 0.1200(2) 0.3579(3) 0.0202(9) Uani 1 1 d . . .
H12 H 0.8188 0.1580 0.3162 0.024 Uiso 1 1 calc R U .
C13 C 0.7491(3) 0.2939(2) 0.3692(3) 0.0134(8) Uani 1 1 d . . .
C14 C 0.8103(3) 0.3367(2) 0.4431(3) 0.0189(9) Uani 1 1 d . . .
H14 H 0.8084 0.3268 0.5011 0.023 Uiso 1 1 calc R U .
C15 C 0.8739(3) 0.3937(2) 0.4310(4) 0.0274(11) Uani 1 1 d . . .
H15 H 0.9160 0.4223 0.4812 0.033 Uiso 1 1 calc R U .
C16 C 0.8766(3) 0.4090(3) 0.3472(4) 0.0281(11) Uani 1 1 d . . .
H16 H 0.9193 0.4489 0.3397 0.034 Uiso 1 1 calc R U .
C17 C 0.8178(3) 0.3669(3) 0.2743(3) 0.0285(11) Uani 1 1 d . . .
H17 H 0.8208 0.3769 0.2167 0.034 Uiso 1 1 calc R U .
C18 C 0.7536(3) 0.3094(3) 0.2852(3) 0.0220(9) Uani 1 1 d . . .
H18 H 0.7126 0.2806 0.2347 0.026 Uiso 1 1 calc R U .
C21 C 0.5750(3) 0.1869(2) 0.1321(3) 0.0173(9) Uani 1 1 d . . .
C22 C 0.5876(3) 0.2123(2) 0.0538(3) 0.0202(9) Uani 1 1 d . . .
H22 H 0.6269 0.1828 0.0278 0.024 Uiso 1 1 calc R U .
C23 C 0.5428(3) 0.2799(3) 0.0146(3) 0.0211(9) Uani 1 1 d . . .
H23 H 0.5500 0.2979 -0.0392 0.025 Uiso 1 1 calc R U .
C24 C 0.4868(3) 0.3215(2) 0.0550(3) 0.0157(9) Uani 1 1 d . . .
H24 H 0.4552 0.3687 0.0289 0.019 Uiso 1 1 calc R U .
C25 C 0.4769(3) 0.2946(2) 0.1328(2) 0.0112(8) Uani 1 1 d . . .
C26 C 0.4156(3) 0.3395(2) 0.1762(2) 0.0122(8) Uani 1 1 d . . .
H26A H 0.3435 0.3260 0.1470 0.015 Uiso 1 1 calc R U .
H26B H 0.4233 0.3958 0.1677 0.015 Uiso 1 1 calc R U .
C27 C 0.3419(3) 0.3423(2) 0.3213(3) 0.0132(8) Uani 1 1 d . . .
C28 C 0.2980(3) 0.4154(2) 0.2973(3) 0.0165(9) Uani 1 1 d . . .
H28 H 0.3292 0.4524 0.2713 0.020 Uiso 1 1 calc R U .
C29 C 0.2096(3) 0.4347(3) 0.3108(3) 0.0218(10) Uani 1 1 d . . .
H29 H 0.1810 0.4849 0.2951 0.026 Uiso 1 1 calc R U .
C30 C 0.1628(3) 0.3801(3) 0.3474(3) 0.0246(10) Uani 1 1 d . . .
H30 H 0.1013 0.3926 0.3556 0.030 Uiso 1 1 calc R U .
C31 C 0.2058(3) 0.3083(3) 0.3718(3) 0.0270(10) Uani 1 1 d . . .
H31 H 0.1745 0.2715 0.3979 0.032 Uiso 1 1 calc R U .
C32 C 0.2953(3) 0.2889(2) 0.3585(3) 0.0211(10) Uani 1 1 d . . .
H32 H 0.3242 0.2388 0.3750 0.025 Uiso 1 1 calc R U .
C33 C 0.5374(3) 0.3993(2) 0.3507(3) 0.0136(8) Uani 1 1 d . . .
C34 C 0.5936(3) 0.4399(2) 0.3087(3) 0.0166(9) Uani 1 1 d . . .
H34 H 0.5872 0.4274 0.2489 0.020 Uiso 1 1 calc R U .
C35 C 0.6591(3) 0.4987(2) 0.3539(3) 0.0238(10) Uani 1 1 d . . .
H35 H 0.6962 0.5269 0.3247 0.029 Uiso 1 1 calc R U .
C36 C 0.6699(3) 0.5161(3) 0.4411(3) 0.0272(11) Uani 1 1 d . . .
H36 H 0.7156 0.5557 0.4720 0.033 Uiso 1 1 calc R U .
C37 C 0.6151(3) 0.4766(3) 0.4844(3) 0.0268(11) Uani 1 1 d . . .
H37 H 0.6231 0.4888 0.5446 0.032 Uiso 1 1 calc R U .
C38 C 0.5481(3) 0.4188(2) 0.4384(3) 0.0185(9) Uani 1 1 d . . .
H38 H 0.5091 0.3923 0.4672 0.022 Uiso 1 1 calc R U .
C51 C 0.0492(5) 0.1435(4) 0.1989(5) 0.0596(18) Uani 1 1 d . . .
H51A H 0.0196 0.1042 0.1515 0.071 Uiso 1 1 calc R U .
H51B H 0.1019 0.1723 0.1841 0.071 Uiso 1 1 calc R U .
Cl11 Cl 0.10366(11) 0.09693(9) 0.30261(11) 0.0535(4) Uani 1 1 d . . .
Cl12 Cl -0.04546(15) 0.20848(12) 0.20258(19) 0.0977(8) 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
Ru1 N2 2.146(3) . ?
Ru1 N1 2.170(3) . ?
Ru1 P1 2.2421(10) . ?
Ru1 P2 2.2515(10) . ?
Ru1 Cl1 2.4988(10) . ?
Ru1 Cl2 2.5329(10) . ?
P1 C6 1.827(4) . ?
P1 C13 1.833(4) . ?
P1 C7 1.834(4) . ?
P2 C33 1.827(4) . ?
P2 C26 1.834(4) . ?
P2 C27 1.835(4) . ?
N1 C1 1.355(5) . ?
N1 C5 1.375(5) . ?
N2 C21 1.353(5) . ?
N2 C25 1.382(5) . ?
O1 C1 1.324(5) . ?
O1 H1 0.8400 . ?
O2 C21 1.336(5) . ?
O2 H2B 0.8400 . ?
C1 C2 1.395(6) . ?
C2 C3 1.371(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.498(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C12 1.391(6) . ?
C7 C8 1.395(6) . ?
C8 C9 1.396(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.370(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.389(6) . ?
C13 C14 1.400(6) . ?
C14 C15 1.391(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.375(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.374(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.397(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C21 C22 1.392(6) . ?
C22 C23 1.366(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.501(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C32 1.382(6) . ?
C27 C28 1.396(5) . ?
C28 C29 1.383(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.373(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.398(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.392(6) . ?
C33 C34 1.397(6) . ?
C34 C35 1.390(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.385(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.392(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C51 Cl11 1.752(7) . ?
C51 Cl12 1.763(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?

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
N2 Ru1 N1 177.02(11) . . ?
N2 Ru1 P1 96.56(9) . . ?
N1 Ru1 P1 80.51(8) . . ?
N2 Ru1 P2 83.00(9) . . ?
N1 Ru1 P2 97.81(9) . . ?
P1 Ru1 P2 95.62(4) . . ?
N2 Ru1 Cl1 96.44(9) . . ?
N1 Ru1 Cl1 83.25(9) . . ?
P1 Ru1 Cl1 94.04(3) . . ?
P2 Ru1 Cl1 170.32(3) . . ?
N2 Ru1 Cl2 83.28(8) . . ?
N1 Ru1 Cl2 99.64(8) . . ?
P1 Ru1 Cl2 179.15(4) . . ?
P2 Ru1 Cl2 85.19(3) . . ?
Cl1 Ru1 Cl2 85.15(3) . . ?
C6 P1 C13 104.22(18) . . ?
C6 P1 C7 104.52(19) . . ?
C13 P1 C7 102.45(17) . . ?
C6 P1 Ru1 101.51(12) . . ?
C13 P1 Ru1 126.66(13) . . ?
C7 P1 Ru1 115.06(13) . . ?
C33 P2 C26 104.60(18) . . ?
C33 P2 C27 100.50(18) . . ?
C26 P2 C27 102.12(17) . . ?
C33 P2 Ru1 124.84(12) . . ?
C26 P2 Ru1 100.57(13) . . ?
C27 P2 Ru1 120.96(13) . . ?
C1 N1 C5 115.9(3) . . ?
C1 N1 Ru1 124.7(3) . . ?
C5 N1 Ru1 118.9(2) . . ?
C21 N2 C25 116.0(3) . . ?
C21 N2 Ru1 125.2(3) . . ?
C25 N2 Ru1 118.7(2) . . ?
C1 O1 H1 109.5 . . ?
C21 O2 H2B 109.5 . . ?
O1 C1 N1 120.9(3) . . ?
O1 C1 C2 116.1(3) . . ?
N1 C1 C2 123.0(4) . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 117.9(4) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 N1 123.2(3) . . ?
C4 C5 C6 119.4(3) . . ?
N1 C5 C6 117.3(3) . . ?
C5 C6 P1 108.6(3) . . ?
C5 C6 H6A 110.0 . . ?
P1 C6 H6A 110.0 . . ?
C5 C6 H6B 110.0 . . ?
P1 C6 H6B 110.0 . . ?
H6A C6 H6B 108.3 . . ?
C12 C7 C8 119.6(4) . . ?
C12 C7 P1 120.4(3) . . ?
C8 C7 P1 119.9(3) . . ?
C7 C8 C9 119.9(4) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 119.7(5) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 120.7(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120.4(5) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 119.6(4) . . ?
C7 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C18 C13 C14 119.0(4) . . ?
C18 C13 P1 120.7(3) . . ?
C14 C13 P1 120.3(3) . . ?
C15 C14 C13 119.5(4) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C14 120.8(4) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 119.8(5) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 120.6(4) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
O2 C21 N2 120.6(4) . . ?
O2 C21 C22 116.0(4) . . ?
N2 C21 C22 123.4(4) . . ?
C23 C22 C21 119.5(4) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 118.5(4) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C25 C24 C23 120.1(4) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 N2 122.4(4) . . ?
C24 C25 C26 120.1(3) . . ?
N2 C25 C26 117.4(3) . . ?
C25 C26 P2 111.4(3) . . ?
C25 C26 H26A 109.4 . . ?
P2 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
P2 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C32 C27 C28 118.9(4) . . ?
C32 C27 P2 121.9(3) . . ?
C28 C27 P2 119.1(3) . . ?
C29 C28 C27 121.0(4) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 119.6(4) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 119.9(4) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 120.5(4) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C27 C32 C31 120.1(4) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C38 C33 C34 118.8(4) . . ?
C38 C33 P2 119.1(3) . . ?
C34 C33 P2 122.0(3) . . ?
C35 C34 C33 120.3(4) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C34 119.9(4) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.9(4) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C36 C37 C38 119.1(4) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C37 C38 C33 120.9(4) . . ?
C37 C38 H38 119.5 . . ?
C33 C38 H38 119.5 . . ?
Cl11 C51 Cl12 110.2(4) . . ?
Cl11 C51 H51A 109.6 . . ?
Cl12 C51 H51A 109.6 . . ?
Cl11 C51 H51B 109.6 . . ?
Cl12 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?

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
C5 N1 C1 O1 179.7(3) . . . . ?
Ru1 N1 C1 O1 -8.6(5) . . . . ?
C5 N1 C1 C2 0.5(5) . . . . ?
Ru1 N1 C1 C2 172.2(3) . . . . ?
O1 C1 C2 C3 -178.7(4) . . . . ?
N1 C1 C2 C3 0.6(6) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
C2 C3 C4 C5 -1.1(6) . . . . ?
C3 C4 C5 N1 2.3(6) . . . . ?
C3 C4 C5 C6 -175.2(4) . . . . ?
C1 N1 C5 C4 -1.9(5) . . . . ?
Ru1 N1 C5 C4 -174.2(3) . . . . ?
C1 N1 C5 C6 175.6(3) . . . . ?
Ru1 N1 C5 C6 3.4(4) . . . . ?
C4 C5 C6 P1 149.3(3) . . . . ?
N1 C5 C6 P1 -28.4(4) . . . . ?
C13 P1 C6 C5 170.4(2) . . . . ?
C7 P1 C6 C5 -82.5(3) . . . . ?
Ru1 P1 C6 C5 37.5(3) . . . . ?
C6 P1 C7 C12 -148.8(3) . . . . ?
C13 P1 C7 C12 -40.3(4) . . . . ?
Ru1 P1 C7 C12 100.8(3) . . . . ?
C6 P1 C7 C8 34.4(4) . . . . ?
C13 P1 C7 C8 142.9(3) . . . . ?
Ru1 P1 C7 C8 -76.0(4) . . . . ?
C12 C7 C8 C9 -1.0(6) . . . . ?
P1 C7 C8 C9 175.8(3) . . . . ?
C7 C8 C9 C10 0.6(7) . . . . ?
C8 C9 C10 C11 0.3(7) . . . . ?
C9 C10 C11 C12 -0.7(7) . . . . ?
C8 C7 C12 C11 0.6(6) . . . . ?
P1 C7 C12 C11 -176.2(3) . . . . ?
C10 C11 C12 C7 0.3(6) . . . . ?
C6 P1 C13 C18 -162.6(3) . . . . ?
C7 P1 C13 C18 88.7(3) . . . . ?
Ru1 P1 C13 C18 -46.1(4) . . . . ?
C6 P1 C13 C14 19.6(4) . . . . ?
C7 P1 C13 C14 -89.1(3) . . . . ?
Ru1 P1 C13 C14 136.0(3) . . . . ?
C18 C13 C14 C15 0.2(6) . . . . ?
P1 C13 C14 C15 178.1(3) . . . . ?
C13 C14 C15 C16 0.7(6) . . . . ?
C14 C15 C16 C17 -1.4(7) . . . . ?
C15 C16 C17 C18 1.3(7) . . . . ?
C14 C13 C18 C17 -0.3(6) . . . . ?
P1 C13 C18 C17 -178.2(3) . . . . ?
C16 C17 C18 C13 -0.5(7) . . . . ?
C25 N2 C21 O2 177.3(3) . . . . ?
Ru1 N2 C21 O2 1.2(5) . . . . ?
C25 N2 C21 C22 0.2(6) . . . . ?
Ru1 N2 C21 C22 -175.8(3) . . . . ?
O2 C21 C22 C23 -177.9(4) . . . . ?
N2 C21 C22 C23 -0.7(6) . . . . ?
C21 C22 C23 C24 0.6(6) . . . . ?
C22 C23 C24 C25 -0.1(6) . . . . ?
C23 C24 C25 N2 -0.4(6) . . . . ?
C23 C24 C25 C26 -179.6(3) . . . . ?
C21 N2 C25 C24 0.3(5) . . . . ?
Ru1 N2 C25 C24 176.6(3) . . . . ?
C21 N2 C25 C26 179.5(3) . . . . ?
Ru1 N2 C25 C26 -4.1(4) . . . . ?
C24 C25 C26 P2 -155.8(3) . . . . ?
N2 C25 C26 P2 24.9(4) . . . . ?
C33 P2 C26 C25 99.3(3) . . . . ?
C27 P2 C26 C25 -156.3(3) . . . . ?
Ru1 P2 C26 C25 -31.1(3) . . . . ?
C33 P2 C27 C32 -129.3(4) . . . . ?
C26 P2 C27 C32 123.1(4) . . . . ?
Ru1 P2 C27 C32 12.7(4) . . . . ?
C33 P2 C27 C28 54.4(3) . . . . ?
C26 P2 C27 C28 -53.1(3) . . . . ?
Ru1 P2 C27 C28 -163.5(3) . . . . ?
C32 C27 C28 C29 0.4(6) . . . . ?
P2 C27 C28 C29 176.8(3) . . . . ?
C27 C28 C29 C30 -1.1(6) . . . . ?
C28 C29 C30 C31 1.5(7) . . . . ?
C29 C30 C31 C32 -1.3(7) . . . . ?
C28 C27 C32 C31 -0.2(6) . . . . ?
P2 C27 C32 C31 -176.4(3) . . . . ?
C30 C31 C32 C27 0.6(7) . . . . ?
C26 P2 C33 C38 154.3(3) . . . . ?
C27 P2 C33 C38 48.7(3) . . . . ?
Ru1 P2 C33 C38 -91.3(3) . . . . ?
C26 P2 C33 C34 -29.0(4) . . . . ?
C27 P2 C33 C34 -134.6(3) . . . . ?
Ru1 P2 C33 C34 85.4(3) . . . . ?
C38 C33 C34 C35 0.0(6) . . . . ?
P2 C33 C34 C35 -176.7(3) . . . . ?
C33 C34 C35 C36 1.2(6) . . . . ?
C34 C35 C36 C37 -1.1(6) . . . . ?
C35 C36 C37 C38 -0.2(7) . . . . ?
C36 C37 C38 C33 1.4(6) . . . . ?
C34 C33 C38 C37 -1.3(6) . . . . ?
P2 C33 C38 C37 175.5(3) . . . . ?

#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR MARUBIS                                              #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# 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_MAARS772
_database_code_depnum_ccdc_archive 'CCDC 1468966'
_audit_update_record             
;
2016-03-16 deposited with the CCDC.
2017-07-10 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                              CHEMICAL_INFORMATION                          #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C38 H35 N3 O3 P2 Ru), C H2 Cl2'
_chemical_formula_sum            'C77 H72 Cl2 N6 O6 P4 Ru2'
_chemical_formula_weight         1574.32
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

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


_space_group_crystal_system      Monoclinic
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'
_space_group_IT_number           7
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   16.1179(19)
_cell_length_b                   16.1688(19)
_cell_length_c                   15.2936(18)
_cell_angle_alpha                90
_cell_angle_beta                 107.190(4)
_cell_angle_gamma                90
_cell_volume                     3807.6(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9949
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      27.52
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1612
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_T_max  0.970

#----------------------------------------------------------------------------#
#                                SQUEEZE RESULTS                             #
#----------------------------------------------------------------------------#

# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.893 0.635 0.166 205 41 ' '
2 0.868 -0.001 0.450 19 4 ' '
3 0.762 0.143 0.472 6 1 ' '
4 0.898 0.373 0.673 198 40 ' '
5 0.869 0.001 0.950 20 4 ' '
_platon_squeeze_details          ?

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

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  ?
_diffrn_reflns_av_uneti/neti     0.0784
_diffrn_reflns_number            72636
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.519
_diffrn_reflns_theta_max         27.685
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_reflns_number_total             72636
_reflns_number_gt                63493
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALc (T. Roisnel, local program, 2015)'

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

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1180P)²+13.2728P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         72636
_refine_ls_number_parameters     829
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0732
_refine_ls_wR_factor_ref         0.2105
_refine_ls_wR_factor_gt          0.1982
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.301
_refine_diff_density_min         -3.850
_refine_diff_density_rms         0.186
_refine_ls_abs_structure_details 
;
Flack x determined using 6769 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.049(12)

#...............................................................................
# .RES SHELXL file: hklf5.res
# .HKL SHELXL file: hklf5.hkl
#...............................................................................



# ............... End of .HKL file .............................................
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 '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 0.31855(5) 0.25811(5) 0.45534(5) 0.0158(2) Uani 1 1 d . . . . .
P1 P 0.33273(19) 0.31638(16) 0.3295(2) 0.0173(6) Uani 1 1 d . . . . .
P2 P 0.1715(2) 0.2844(2) 0.4291(2) 0.0207(6) Uani 1 1 d . . . . .
O1 O 0.3213(6) 0.1873(5) 0.5764(7) 0.0254(19) Uani 1 1 d D . . . .
H1A H 0.374(3) 0.174(7) 0.606(9) 0.031 Uiso 1 1 d D U . . .
H1B H 0.294(6) 0.142(6) 0.550(8) 0.031 Uiso 1 1 d D U . . .
C2 C 0.3150(7) 0.4232(6) 0.2941(8) 0.019(2) Uani 1 1 d . . . . .
C3 C 0.2498(9) 0.4476(8) 0.2161(9) 0.028(3) Uani 1 1 d . . . . .
H3 H 0.2157 0.4070 0.1766 0.034 Uiso 1 1 calc R U . . .
C4 C 0.2345(9) 0.5310(8) 0.1960(10) 0.030(3) Uani 1 1 d . . . . .
H4 H 0.1892 0.5477 0.1435 0.036 Uiso 1 1 calc R U . . .
C5 C 0.2860(10) 0.5899(8) 0.2533(11) 0.037(3) Uani 1 1 d . . . . .
H5 H 0.2755 0.6471 0.2403 0.044 Uiso 1 1 calc R U . . .
C6 C 0.3529(9) 0.5653(8) 0.3297(10) 0.030(3) Uani 1 1 d . . . . .
H6 H 0.3892 0.6054 0.3680 0.036 Uiso 1 1 calc R U . . .
C7 C 0.3657(8) 0.4841(8) 0.3487(9) 0.026(3) Uani 1 1 d . . . . .
H7 H 0.4110 0.4679 0.4013 0.031 Uiso 1 1 calc R U . . .
N11 N 0.3560(6) 0.3566(6) 0.5397(7) 0.0179(19) Uani 1 1 d . . . . .
C12 C 0.3855(7) 0.4141(7) 0.5821(9) 0.023(2) Uani 1 1 d . . . . .
C13 C 0.4218(9) 0.4915(8) 0.6298(10) 0.031(3) Uani 1 1 d . . . . .
H13A H 0.4765 0.5046 0.6172 0.047 Uiso 1 1 calc R U . . .
H13B H 0.4325 0.4844 0.6959 0.047 Uiso 1 1 calc R U . . .
H13C H 0.3804 0.5367 0.6080 0.047 Uiso 1 1 calc R U . . .
C36 C 0.2918(8) 0.0726(8) 0.3958(11) 0.029(3) Uani 1 1 d . . . . .
C21 C 0.4457(8) 0.2977(8) 0.3332(9) 0.027(3) Uani 1 1 d . . . . .
H21A H 0.4470 0.2541 0.2882 0.033 Uiso 1 1 calc R U . . .
H21B H 0.4697 0.3489 0.3146 0.033 Uiso 1 1 calc R U . . .
C22 C 0.5013(8) 0.2723(9) 0.4233(10) 0.0265(12) Uani 1 1 d . . . . .
C23 C 0.5875(8) 0.2756(9) 0.4411(9) 0.0265(12) Uani 1 1 d . . . . .
H23 H 0.6117 0.2944 0.3951 0.032 Uiso 1 1 calc R U . . .
C24 C 0.6425(10) 0.2519(8) 0.5265(12) 0.0265(12) Uani 1 1 d . . . . .
H24 H 0.7036 0.2583 0.5403 0.032 Uiso 1 1 calc R U . . .
C25 C 0.6075(8) 0.2195(8) 0.5895(10) 0.0265(12) Uani 1 1 d . . . . .
H25 H 0.6439 0.1983 0.6457 0.032 Uiso 1 1 calc R U . . .
C26 C 0.5155(8) 0.2176(8) 0.5704(9) 0.0265(12) Uani 1 1 d . . . . .
N27 N 0.4633(7) 0.2424(6) 0.4856(8) 0.0161(14) Uani 1 1 d . . . . .
O28 O 0.4837(5) 0.1914(6) 0.6322(6) 0.0263(18) Uani 1 1 d D . . . .
C31 C 0.2755(8) 0.2512(6) 0.2334(9) 0.021(2) Uani 1 1 d . . . . .
H31A H 0.2136 0.2673 0.2101 0.026 Uiso 1 1 calc R U . . .
H31B H 0.3021 0.2556 0.1829 0.026 Uiso 1 1 calc R U . . .
C32 C 0.2846(7) 0.1640(7) 0.2720(9) 0.024(2) Uani 1 1 d . . . . .
C33 C 0.2796(9) 0.0992(9) 0.2125(11) 0.033(3) Uani 1 1 d . . . . .
H33 H 0.2742 0.1090 0.1498 0.039 Uiso 1 1 calc R U . . .
C34 C 0.2827(9) 0.0182(8) 0.2466(16) 0.050(5) Uani 1 1 d . . . . .
H34 H 0.2808 -0.0278 0.2074 0.060 Uiso 1 1 calc R U . . .
C35 C 0.2885(9) 0.0065(8) 0.3338(12) 0.035(3) Uani 1 1 d . . . . .
H35 H 0.2905 -0.0485 0.3559 0.042 Uiso 1 1 calc R U . . .
N37 N 0.2935(6) 0.1533(5) 0.3635(7) 0.0161(14) Uani 1 1 d . . . . .
O38 O 0.2935(7) 0.0607(6) 0.4778(8) 0.040(3) Uani 1 1 d D . . . .
C41 C 0.1398(8) 0.3900(8) 0.4531(9) 0.026(3) Uani 1 1 d . . . . .
C42 C 0.0649(8) 0.4050(9) 0.4757(10) 0.033(3) Uani 1 1 d . . . . .
H42 H 0.0301 0.3604 0.4849 0.040 Uiso 1 1 calc R U . . .
C43 C 0.0404(11) 0.4869(12) 0.4851(13) 0.052(5) Uani 1 1 d . . . . .
H43 H -0.0114 0.4973 0.5009 0.063 Uiso 1 1 calc R U . . .
C44 C 0.0904(12) 0.5533(10) 0.4717(12) 0.048(4) Uani 1 1 d . . . . .
H44 H 0.0734 0.6085 0.4789 0.058 Uiso 1 1 calc R U . . .
C45 C 0.1654(11) 0.5374(9) 0.4476(12) 0.041(4) Uani 1 1 d . . . . .
H45 H 0.2002 0.5815 0.4371 0.049 Uiso 1 1 calc R U . . .
C46 C 0.1882(9) 0.4573(8) 0.4395(10) 0.030(3) Uani 1 1 d . . . . .
H46 H 0.2400 0.4468 0.4236 0.036 Uiso 1 1 calc R U . . .
C47 C 0.1062(8) 0.2725(9) 0.3098(9) 0.026(3) Uani 1 1 d . . . . .
C48 C 0.0881(9) 0.1940(9) 0.2708(11) 0.034(3) Uani 1 1 d . . . . .
H48 H 0.1075 0.1466 0.3080 0.040 Uiso 1 1 calc R U . . .
C49 C 0.0426(9) 0.1835(11) 0.1794(11) 0.042(4) Uani 1 1 d . . . . .
H49 H 0.0294 0.1297 0.1541 0.050 Uiso 1 1 calc R U . . .
C50 C 0.0172(10) 0.2519(10) 0.1265(12) 0.040(4) Uani 1 1 d . . . . .
H50 H -0.0125 0.2452 0.0633 0.048 Uiso 1 1 calc R U . . .
C51 C 0.0334(9) 0.3321(9) 0.1625(10) 0.035(3) Uani 1 1 d . . . . .
H51 H 0.0152 0.3791 0.1243 0.042 Uiso 1 1 calc R U . . .
C52 C 0.0760(8) 0.3414(8) 0.2538(9) 0.027(3) Uani 1 1 d . . . . .
H52 H 0.0852 0.3953 0.2795 0.032 Uiso 1 1 calc R U . . .
C53 C 0.1081(8) 0.2214(10) 0.4877(10) 0.031(3) Uani 1 1 d . . . . .
C54 C 0.1433(10) 0.1993(14) 0.5757(12) 0.059(6) Uani 1 1 d . . . . .
H54 H 0.2001 0.2175 0.6080 0.071 Uiso 1 1 calc R U . . .
C55 C 0.0967(12) 0.1496(16) 0.6204(15) 0.074(7) Uani 1 1 d . . . . .
H55 H 0.1216 0.1329 0.6822 0.089 Uiso 1 1 calc R U . . .
C56 C 0.0103(13) 0.1249(14) 0.5699(18) 0.076(7) Uani 1 1 d . . . . .
H56 H -0.0202 0.0863 0.5958 0.091 Uiso 1 1 calc R U . . .
C57 C -0.0274(12) 0.1557(18) 0.4869(15) 0.082(8) Uani 1 1 d . . . . .
H57 H -0.0872 0.1453 0.4578 0.098 Uiso 1 1 calc R U . . .
C58 C 0.0197(10) 0.2027(11) 0.4425(12) 0.045(4) Uani 1 1 d . . . . .
H58 H -0.0070 0.2224 0.3822 0.054 Uiso 1 1 calc R U . . .
Ru2 Ru 0.56163(5) 0.75451(5) 0.52392(6) 0.0148(2) Uani 1 1 d . . . . .
P11 P 0.54759(19) 0.80947(17) 0.3875(2) 0.0165(5) Uani 1 1 d . . . . .
P12 P 0.70916(19) 0.7739(2) 0.5863(2) 0.0206(6) Uani 1 1 d . . . . .
O101 O 0.5589(5) 0.6893(5) 0.6484(6) 0.0223(17) Uani 1 1 d D . . . .
H10A H 0.506(3) 0.690(8) 0.654(7) 0.027 Uiso 1 1 d D U . . .
H10B H 0.565(8) 0.647(6) 0.620(10) 0.027 Uiso 1 1 d D U . . .
C102 C 0.5685(7) 0.9153(7) 0.3632(8) 0.019(2) Uani 1 1 d . . . . .
C103 C 0.5160(9) 0.9764(8) 0.3871(9) 0.029(3) Uani 1 1 d . . . . .
H103 H 0.4699 0.9608 0.4106 0.034 Uiso 1 1 calc R U . . .
C104 C 0.5329(10) 1.0594(8) 0.3758(10) 0.032(3) Uani 1 1 d . . . . .
H104 H 0.4976 1.1012 0.3902 0.039 Uiso 1 1 calc R U . . .
C105 C 0.6020(11) 1.0810(8) 0.3430(11) 0.041(4) Uani 1 1 d . . . . .
H105 H 0.6142 1.1378 0.3366 0.049 Uiso 1 1 calc R U . . .
C106 C 0.6513(10) 1.0239(10) 0.3204(11) 0.040(4) Uani 1 1 d . . . . .
H106 H 0.6973 1.0408 0.2974 0.048 Uiso 1 1 calc R U . . .
C107 C 0.6370(8) 0.9402(8) 0.3298(9) 0.025(3) Uani 1 1 d . . . . .
H107 H 0.6732 0.9002 0.3138 0.031 Uiso 1 1 calc R U . . .
N111 N 0.5284(6) 0.8553(6) 0.5830(7) 0.021(2) Uani 1 1 d . . . . .
C112 C 0.4990(7) 0.9142(7) 0.6073(9) 0.021(2) Uani 1 1 d . . . . .
C113 C 0.4627(10) 0.9893(8) 0.6319(10) 0.033(3) Uani 1 1 d . . . . .
H11A H 0.4944 1.0371 0.6186 0.050 Uiso 1 1 calc R U . . .
H11B H 0.4678 0.9882 0.6973 0.050 Uiso 1 1 calc R U . . .
H11C H 0.4013 0.9934 0.5963 0.050 Uiso 1 1 calc R U . . .
C121 C 0.4338(7) 0.7918(7) 0.3224(8) 0.021(2) Uani 1 1 d . . . . .
H12A H 0.4115 0.8410 0.2840 0.026 Uiso 1 1 calc R U . . .
H12B H 0.4304 0.7440 0.2810 0.026 Uiso 1 1 calc R U . . .
C122 C 0.3780(7) 0.7756(7) 0.3817(8) 0.017(2) Uani 1 1 d . . . . .
C123 C 0.2873(7) 0.7877(8) 0.3443(9) 0.025(2) Uani 1 1 d . . . . .
H123 H 0.2623 0.8074 0.2837 0.029 Uiso 1 1 calc R U . . .
C124 C 0.2366(9) 0.7690(9) 0.4016(11) 0.031(3) Uani 1 1 d . . . . .
H124 H 0.1756 0.7777 0.3802 0.037 Uiso 1 1 calc R U . . .
C125 C 0.2728(9) 0.7383(9) 0.4880(10) 0.028(3) Uani 1 1 d . . . . .
H125 H 0.2366 0.7241 0.5248 0.033 Uiso 1 1 calc R U . . .
C126 C 0.3643(7) 0.7275(7) 0.5228(8) 0.018(2) Uani 1 1 d . . . . .
N127 N 0.4173(7) 0.7462(6) 0.4680(8) 0.018(2) Uani 1 1 d . . . . .
O128 O 0.3953(5) 0.6981(6) 0.6023(6) 0.0265(18) Uani 1 1 d D . . . .
C131 C 0.6030(8) 0.7398(7) 0.3283(8) 0.020(2) Uani 1 1 d . . . . .
H13L H 0.5746 0.7413 0.2614 0.024 Uiso 1 1 calc R U . . .
H13M H 0.6646 0.7560 0.3407 0.024 Uiso 1 1 calc R U . . .
C132 C 0.5961(7) 0.6548(7) 0.3656(9) 0.023(2) Uani 1 1 d . . . . .
C133 C 0.6020(9) 0.5888(8) 0.3109(11) 0.033(3) Uani 1 1 d . . . . .
H133 H 0.6044 0.5973 0.2502 0.040 Uiso 1 1 calc R U . . .
C134 C 0.6043(9) 0.5076(9) 0.3471(12) 0.040(3) Uani 1 1 d . . . . .
H134 H 0.6107 0.4606 0.3125 0.048 Uiso 1 1 calc R U . . .
C135 C 0.5971(8) 0.4996(8) 0.4345(11) 0.034(3) Uani 1 1 d . . . . .
H135 H 0.5986 0.4460 0.4603 0.040 Uiso 1 1 calc R U . . .
C136 C 0.5874(8) 0.5692(9) 0.4860(11) 0.029(3) Uani 1 1 d . . . . .
N137 N 0.5837(6) 0.6472(6) 0.4489(7) 0.020(2) Uani 1 1 d . . . . .
O138 O 0.5805(7) 0.5576(6) 0.5675(9) 0.041(3) Uani 1 1 d D . . . .
C141 C 0.7482(8) 0.8771(9) 0.6267(9) 0.030(3) Uani 1 1 d . . . . .
C142 C 0.7012(9) 0.9471(8) 0.5832(10) 0.031(3) Uani 1 1 d . . . . .
H142 H 0.6479 0.9397 0.5362 0.037 Uiso 1 1 calc R U . . .
C143 C 0.7322(11) 1.0269(10) 0.6084(12) 0.045(4) Uani 1 1 d . . . . .
H143 H 0.7015 1.0743 0.5789 0.054 Uiso 1 1 calc R U . . .
C144 C 0.8140(12) 1.0346(12) 0.6825(13) 0.054(5) Uani 1 1 d . . . . .
H144 H 0.8370 1.0881 0.7008 0.064 Uiso 1 1 calc R U . . .
C145 C 0.8555(11) 0.9705(13) 0.7233(14) 0.058(5) Uani 1 1 d . . . . .
H145 H 0.9069 0.9781 0.7727 0.070 Uiso 1 1 calc R U . . .
C146 C 0.8265(10) 0.8892(13) 0.6965(13) 0.051(4) Uani 1 1 d . . . . .
H146 H 0.8598 0.8430 0.7256 0.062 Uiso 1 1 calc R U . . .
C147 C 0.7760(10) 0.7519(10) 0.5121(12) 0.0376(14) Uani 1 1 d . . . . .
C148 C 0.8124(9) 0.8157(11) 0.4714(10) 0.0376(14) Uani 1 1 d . . . . .
H148 H 0.8078 0.8715 0.4891 0.045 Uiso 1 1 calc R U . . .
C149 C 0.8545(8) 0.7987(11) 0.4064(10) 0.0376(14) Uani 1 1 d . . . . .
H149 H 0.8776 0.8421 0.3786 0.045 Uiso 1 1 calc R U . . .
C150 C 0.8622(9) 0.7149(11) 0.3825(10) 0.0376(14) Uani 1 1 d . . . . .
H150 H 0.8924 0.7030 0.3392 0.045 Uiso 1 1 calc R U . . .
C151 C 0.8284(8) 0.6504(11) 0.4186(10) 0.0376(14) Uani 1 1 d . . . . .
H151 H 0.8341 0.5950 0.4003 0.045 Uiso 1 1 calc R U . . .
C152 C 0.7837(8) 0.6689(11) 0.4851(10) 0.0376(14) Uani 1 1 d . . . . .
H152 H 0.7593 0.6253 0.5111 0.045 Uiso 1 1 calc R U . . .
C153 C 0.7622(8) 0.7151(10) 0.6920(9) 0.029(3) Uani 1 1 d . . . . .
C154 C 0.8294(9) 0.6619(10) 0.7042(10) 0.038(3) Uani 1 1 d . . . . .
H154 H 0.8513 0.6511 0.6541 0.045 Uiso 1 1 calc R U . . .
C155 C 0.8672(10) 0.6229(13) 0.7859(12) 0.052(5) Uani 1 1 d . . . . .
H155 H 0.9114 0.5828 0.7909 0.063 Uiso 1 1 calc R U . . .
C156 C 0.8394(11) 0.6435(17) 0.8622(13) 0.072(7) Uani 1 1 d . . . . .
H156 H 0.8683 0.6207 0.9206 0.086 Uiso 1 1 calc R U . . .
C157 C 0.7720(9) 0.6953(19) 0.8525(12) 0.080(9) Uani 1 1 d . . . . .
H157 H 0.7523 0.7079 0.9037 0.096 Uiso 1 1 calc R U . . .
C158 C 0.7308(9) 0.7306(14) 0.7677(13) 0.055(5) Uani 1 1 d . . . . .
H158 H 0.6816 0.7652 0.7606 0.067 Uiso 1 1 calc R U . . .
Cl11 Cl 0.0806(6) -0.0995(6) 0.5012(7) 0.124(3) Uani 1 1 d . . . . .
Cl12 Cl 0.0745(4) -0.0465(5) 0.3238(4) 0.097(2) Uani 1 1 d . . . . .
C201 C 0.1094(18) -0.0294(17) 0.4417(18) 0.087(8) Uani 1 1 d . . . . .
H20A H 0.1736 -0.0254 0.4618 0.105 Uiso 1 1 calc R U . . .
H20B H 0.0863 0.0245 0.4546 0.105 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 N11 2.027(9) . ?
Ru1 N37 2.161(9) . ?
Ru1 O1 2.166(8) . ?
Ru1 P1 2.214(3) . ?
Ru1 N27 2.254(11) . ?
Ru1 P2 2.323(3) . ?
P1 C2 1.808(11) . ?
P1 C31 1.822(12) . ?
P1 C21 1.830(12) . ?
P2 C47 1.827(14) . ?
P2 C41 1.850(13) . ?
P2 C53 1.851(14) . ?
O1 H1A 0.87(5) . ?
O1 H1B 0.88(5) . ?
C2 C7 1.390(17) . ?
C2 C3 1.392(18) . ?
C3 C4 1.389(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.39(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.39(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.348(18) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
N11 C12 1.152(16) . ?
C12 C13 1.478(17) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C36 O38 1.26(2) . ?
C36 N37 1.399(15) . ?
C36 C35 1.42(2) . ?
C21 C22 1.463(19) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.335(17) . ?
C22 N27 1.365(18) . ?
C23 C24 1.40(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.36(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.424(17) . ?
C25 H25 0.9500 . ?
C26 O28 1.275(16) . ?
C26 N27 1.381(17) . ?
C31 C32 1.519(16) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.374(18) . ?
C32 N37 1.375(16) . ?
C33 C34 1.41(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.32(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C41 C42 1.372(18) . ?
C41 C46 1.390(18) . ?
C42 C43 1.40(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.39(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.39(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.362(19) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.40(2) . ?
C47 C52 1.402(18) . ?
C48 C49 1.38(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.36(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.40(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.37(2) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.34(2) . ?
C53 C58 1.42(2) . ?
C54 C55 1.41(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.44(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.33(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.39(2) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
Ru2 N111 2.012(10) . ?
Ru2 N137 2.166(10) . ?
Ru2 O101 2.188(8) . ?
Ru2 P11 2.217(3) . ?
Ru2 N127 2.233(11) . ?
Ru2 P12 2.307(3) . ?
P11 C102 1.803(11) . ?
P11 C121 1.832(11) . ?
P11 C131 1.833(12) . ?
P12 C147 1.817(17) . ?
P12 C141 1.825(14) . ?
P12 C153 1.852(14) . ?
O101 H10A 0.87(5) . ?
O101 H10B 0.83(4) . ?
C102 C107 1.407(16) . ?
C102 C103 1.417(17) . ?
C103 C104 1.392(17) . ?
C103 H103 0.9500 . ?
C104 C105 1.40(2) . ?
C104 H104 0.9500 . ?
C105 C106 1.33(2) . ?
C105 H105 0.9500 . ?
C106 C107 1.388(19) . ?
C106 H106 0.9500 . ?
C107 H107 0.9500 . ?
N111 C112 1.171(15) . ?
C112 C113 1.445(17) . ?
C113 H11A 0.9800 . ?
C113 H11B 0.9800 . ?
C113 H11C 0.9800 . ?
C121 C122 1.478(16) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C122 N127 1.369(17) . ?
C122 C123 1.418(15) . ?
C123 C124 1.40(2) . ?
C123 H123 0.9500 . ?
C124 C125 1.37(2) . ?
C124 H124 0.9500 . ?
C125 C126 1.423(17) . ?
C125 H125 0.9500 . ?
C126 O128 1.263(15) . ?
C126 N127 1.395(16) . ?
C131 C132 1.504(16) . ?
C131 H13L 0.9900 . ?
C131 H13M 0.9900 . ?
C132 N137 1.352(17) . ?
C132 C133 1.378(18) . ?
C133 C134 1.42(2) . ?
C133 H133 0.9500 . ?
C134 C135 1.38(2) . ?
C134 H134 0.9500 . ?
C135 C136 1.41(2) . ?
C135 H135 0.9500 . ?
C136 O138 1.296(19) . ?
C136 N137 1.377(17) . ?
C141 C146 1.41(2) . ?
C141 C142 1.41(2) . ?
C142 C143 1.397(18) . ?
C142 H142 0.9500 . ?
C143 C144 1.47(2) . ?
C143 H143 0.9500 . ?
C144 C145 1.29(3) . ?
C144 H144 0.9500 . ?
C145 C146 1.42(3) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C147 C148 1.42(2) . ?
C147 C152 1.42(2) . ?
C148 C149 1.388(19) . ?
C148 H148 0.9500 . ?
C149 C150 1.42(2) . ?
C149 H149 0.9500 . ?
C150 C151 1.37(2) . ?
C150 H150 0.9500 . ?
C151 C152 1.441(19) . ?
C151 H151 0.9500 . ?
C152 H152 0.9500 . ?
C153 C154 1.35(2) . ?
C153 C158 1.42(2) . ?
C154 C155 1.37(2) . ?
C154 H154 0.9500 . ?
C155 C156 1.41(3) . ?
C155 H155 0.9500 . ?
C156 C157 1.35(3) . ?
C156 H156 0.9500 . ?
C157 C158 1.39(3) . ?
C157 H157 0.9500 . ?
C158 H158 0.9500 . ?
Cl11 C201 1.61(3) . ?
Cl12 C201 1.75(3) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?

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
N11 Ru1 N37 173.4(4) . . ?
N11 Ru1 O1 86.8(4) . . ?
N37 Ru1 O1 95.4(4) . . ?
N11 Ru1 P1 97.5(3) . . ?
N37 Ru1 P1 79.4(3) . . ?
O1 Ru1 P1 170.6(3) . . ?
N11 Ru1 N27 82.1(4) . . ?
N37 Ru1 N27 91.6(4) . . ?
O1 Ru1 N27 90.4(4) . . ?
P1 Ru1 N27 81.9(3) . . ?
N11 Ru1 P2 93.6(3) . . ?
N37 Ru1 P2 92.6(3) . . ?
O1 Ru1 P2 90.3(2) . . ?
P1 Ru1 P2 97.71(12) . . ?
N27 Ru1 P2 175.6(3) . . ?
C2 P1 C31 108.2(5) . . ?
C2 P1 C21 103.6(5) . . ?
C31 P1 C21 101.0(6) . . ?
C2 P1 Ru1 128.3(4) . . ?
C31 P1 Ru1 107.3(4) . . ?
C21 P1 Ru1 105.1(4) . . ?
C47 P2 C41 100.6(6) . . ?
C47 P2 C53 100.8(6) . . ?
C41 P2 C53 100.8(6) . . ?
C47 P2 Ru1 114.3(4) . . ?
C41 P2 Ru1 117.5(4) . . ?
C53 P2 Ru1 119.8(5) . . ?
Ru1 O1 H1A 110(8) . . ?
Ru1 O1 H1B 100(9) . . ?
H1A O1 H1B 108(8) . . ?
C7 C2 C3 118.3(11) . . ?
C7 C2 P1 118.9(9) . . ?
C3 C2 P1 122.7(9) . . ?
C4 C3 C2 120.3(12) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.4(13) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 120.2(12) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 119.3(13) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C2 122.4(12) . . ?
C6 C7 H7 118.8 . . ?
C2 C7 H7 118.8 . . ?
C12 N11 Ru1 171.1(9) . . ?
N11 C12 C13 175.6(13) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O38 C36 N37 119.8(12) . . ?
O38 C36 C35 122.3(12) . . ?
N37 C36 C35 117.9(14) . . ?
C22 C21 P1 113.8(9) . . ?
C22 C21 H21A 108.8 . . ?
P1 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
P1 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 N27 121.8(13) . . ?
C23 C22 C21 119.4(12) . . ?
N27 C22 C21 118.7(11) . . ?
C22 C23 C24 120.8(13) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 119.2(13) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 119.3(13) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
O28 C26 N27 121.8(11) . . ?
O28 C26 C25 118.6(12) . . ?
N27 C26 C25 119.7(12) . . ?
C22 N27 C26 118.9(11) . . ?
C22 N27 Ru1 117.9(8) . . ?
C26 N27 Ru1 122.1(9) . . ?
C32 C31 P1 104.8(9) . . ?
C32 C31 H31A 110.8 . . ?
P1 C31 H31A 110.8 . . ?
C32 C31 H31B 110.8 . . ?
P1 C31 H31B 110.8 . . ?
H31A C31 H31B 108.9 . . ?
C33 C32 N37 123.1(12) . . ?
C33 C32 C31 118.1(12) . . ?
N37 C32 C31 118.7(11) . . ?
C32 C33 C34 118.4(15) . . ?
C32 C33 H33 120.8 . . ?
C34 C33 H33 120.8 . . ?
C35 C34 C33 119.4(14) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 122.9(13) . . ?
C34 C35 H35 118.5 . . ?
C36 C35 H35 118.5 . . ?
C32 N37 C36 118.0(11) . . ?
C32 N37 Ru1 120.4(8) . . ?
C36 N37 Ru1 121.4(9) . . ?
C42 C41 C46 118.3(12) . . ?
C42 C41 P2 121.9(11) . . ?
C46 C41 P2 119.5(9) . . ?
C41 C42 C43 119.3(15) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C44 C43 C42 121.3(15) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C45 C44 C43 118.9(15) . . ?
C45 C44 H44 120.6 . . ?
C43 C44 H44 120.6 . . ?
C46 C45 C44 118.7(15) . . ?
C46 C45 H45 120.6 . . ?
C44 C45 H45 120.6 . . ?
C45 C46 C41 123.5(13) . . ?
C45 C46 H46 118.3 . . ?
C41 C46 H46 118.3 . . ?
C48 C47 C52 118.0(13) . . ?
C48 C47 P2 120.5(11) . . ?
C52 C47 P2 121.3(11) . . ?
C49 C48 C47 121.6(14) . . ?
C49 C48 H48 119.2 . . ?
C47 C48 H48 119.2 . . ?
C50 C49 C48 118.5(15) . . ?
C50 C49 H49 120.8 . . ?
C48 C49 H49 120.8 . . ?
C49 C50 C51 122.0(16) . . ?
C49 C50 H50 119.0 . . ?
C51 C50 H50 119.0 . . ?
C52 C51 C50 118.7(14) . . ?
C52 C51 H51 120.7 . . ?
C50 C51 H51 120.7 . . ?
C51 C52 C47 121.0(13) . . ?
C51 C52 H52 119.5 . . ?
C47 C52 H52 119.5 . . ?
C54 C53 C58 119.7(13) . . ?
C54 C53 P2 120.1(11) . . ?
C58 C53 P2 120.0(11) . . ?
C53 C54 C55 120.7(16) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C54 C55 C56 118.0(17) . . ?
C54 C55 H55 121.0 . . ?
C56 C55 H55 121.0 . . ?
C57 C56 C55 120.4(16) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C56 C57 C58 120.7(17) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C57 C58 C53 119.6(16) . . ?
C57 C58 H58 120.2 . . ?
C53 C58 H58 120.2 . . ?
N111 Ru2 N137 173.7(4) . . ?
N111 Ru2 O101 85.6(4) . . ?
N137 Ru2 O101 97.1(4) . . ?
N111 Ru2 P11 97.6(3) . . ?
N137 Ru2 P11 79.0(3) . . ?
O101 Ru2 P11 171.6(3) . . ?
N111 Ru2 N127 80.5(4) . . ?
N137 Ru2 N127 93.7(4) . . ?
O101 Ru2 N127 91.0(4) . . ?
P11 Ru2 N127 81.9(3) . . ?
N111 Ru2 P12 94.7(3) . . ?
N137 Ru2 P12 91.0(3) . . ?
O101 Ru2 P12 89.4(2) . . ?
P11 Ru2 P12 98.10(12) . . ?
N127 Ru2 P12 175.2(3) . . ?
C102 P11 C121 104.7(5) . . ?
C102 P11 C131 109.5(5) . . ?
C121 P11 C131 101.0(6) . . ?
C102 P11 Ru2 126.9(4) . . ?
C121 P11 Ru2 104.8(4) . . ?
C131 P11 Ru2 106.8(4) . . ?
C147 P12 C141 100.5(7) . . ?
C147 P12 C153 103.8(7) . . ?
C141 P12 C153 98.6(7) . . ?
C147 P12 Ru2 116.3(6) . . ?
C141 P12 Ru2 118.3(4) . . ?
C153 P12 Ru2 116.4(4) . . ?
Ru2 O101 H10A 110(8) . . ?
Ru2 O101 H10B 84(10) . . ?
H10A O101 H10B 109(8) . . ?
C107 C102 C103 119.2(11) . . ?
C107 C102 P11 124.1(9) . . ?
C103 C102 P11 116.5(8) . . ?
C104 C103 C102 119.1(12) . . ?
C104 C103 H103 120.4 . . ?
C102 C103 H103 120.4 . . ?
C103 C104 C105 119.5(13) . . ?
C103 C104 H104 120.2 . . ?
C105 C104 H104 120.2 . . ?
C106 C105 C104 121.5(12) . . ?
C106 C105 H105 119.3 . . ?
C104 C105 H105 119.3 . . ?
C105 C106 C107 121.4(13) . . ?
C105 C106 H106 119.3 . . ?
C107 C106 H106 119.3 . . ?
C106 C107 C102 119.3(12) . . ?
C106 C107 H107 120.4 . . ?
C102 C107 H107 120.4 . . ?
C112 N111 Ru2 170.8(10) . . ?
N111 C112 C113 176.4(13) . . ?
C112 C113 H11A 109.5 . . ?
C112 C113 H11B 109.5 . . ?
H11A C113 H11B 109.5 . . ?
C112 C113 H11C 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
C122 C121 P11 112.7(8) . . ?
C122 C121 H12A 109.0 . . ?
P11 C121 H12A 109.0 . . ?
C122 C121 H12B 109.0 . . ?
P11 C121 H12B 109.0 . . ?
H12A C121 H12B 107.8 . . ?
N127 C122 C123 124.3(11) . . ?
N127 C122 C121 117.5(10) . . ?
C123 C122 C121 118.0(11) . . ?
C124 C123 C122 116.2(12) . . ?
C124 C123 H123 121.9 . . ?
C122 C123 H123 121.9 . . ?
C125 C124 C123 121.5(12) . . ?
C125 C124 H124 119.3 . . ?
C123 C124 H124 119.3 . . ?
C124 C125 C126 120.3(12) . . ?
C124 C125 H125 119.8 . . ?
C126 C125 H125 119.8 . . ?
O128 C126 N127 121.4(10) . . ?
O128 C126 C125 118.6(11) . . ?
N127 C126 C125 119.9(11) . . ?
C122 N127 C126 117.7(10) . . ?
C122 N127 Ru2 118.7(8) . . ?
C126 N127 Ru2 122.5(9) . . ?
C132 C131 P11 105.9(8) . . ?
C132 C131 H13L 110.6 . . ?
P11 C131 H13L 110.6 . . ?
C132 C131 H13M 110.6 . . ?
P11 C131 H13M 110.6 . . ?
H13L C131 H13M 108.7 . . ?
N137 C132 C133 123.9(12) . . ?
N137 C132 C131 119.2(11) . . ?
C133 C132 C131 116.9(12) . . ?
C132 C133 C134 118.5(14) . . ?
C132 C133 H133 120.7 . . ?
C134 C133 H133 120.7 . . ?
C135 C134 C133 117.7(13) . . ?
C135 C134 H134 121.2 . . ?
C133 C134 H134 121.2 . . ?
C134 C135 C136 121.4(14) . . ?
C134 C135 H135 119.3 . . ?
C136 C135 H135 119.3 . . ?
O138 C136 N137 121.5(13) . . ?
O138 C136 C135 118.5(13) . . ?
N137 C136 C135 119.9(14) . . ?
C132 N137 C136 118.2(11) . . ?
C132 N137 Ru2 121.2(8) . . ?
C136 N137 Ru2 120.6(9) . . ?
C146 C141 C142 118.9(14) . . ?
C146 C141 P12 121.8(13) . . ?
C142 C141 P12 119.3(10) . . ?
C143 C142 C141 120.7(14) . . ?
C143 C142 H142 119.6 . . ?
C141 C142 H142 119.6 . . ?
C142 C143 C144 117.3(17) . . ?
C142 C143 H143 121.4 . . ?
C144 C143 H143 121.4 . . ?
C145 C144 C143 121.6(16) . . ?
C145 C144 H144 119.2 . . ?
C143 C144 H144 119.2 . . ?
C144 C145 C146 121.8(16) . . ?
C144 C145 H145 119.1 . . ?
C146 C145 H145 119.1 . . ?
C141 C146 C145 119.6(17) . . ?
C141 C146 H146 120.2 . . ?
C145 C146 H146 120.2 . . ?
C148 C147 C152 118.5(14) . . ?
C148 C147 P12 122.0(12) . . ?
C152 C147 P12 119.1(12) . . ?
C149 C148 C147 121.6(16) . . ?
C149 C148 H148 119.2 . . ?
C147 C148 H148 119.2 . . ?
C148 C149 C150 118.2(15) . . ?
C148 C149 H149 120.9 . . ?
C150 C149 H149 120.9 . . ?
C151 C150 C149 123.4(14) . . ?
C151 C150 H150 118.3 . . ?
C149 C150 H150 118.3 . . ?
C150 C151 C152 117.9(16) . . ?
C150 C151 H151 121.0 . . ?
C152 C151 H151 121.0 . . ?
C147 C152 C151 120.5(15) . . ?
C147 C152 H152 119.8 . . ?
C151 C152 H152 119.8 . . ?
C154 C153 C158 117.7(13) . . ?
C154 C153 P12 126.2(11) . . ?
C158 C153 P12 116.0(12) . . ?
C153 C154 C155 122.7(15) . . ?
C153 C154 H154 118.6 . . ?
C155 C154 H154 118.6 . . ?
C154 C155 C156 118.8(17) . . ?
C154 C155 H155 120.6 . . ?
C156 C155 H155 120.6 . . ?
C157 C156 C155 119.9(17) . . ?
C157 C156 H156 120.0 . . ?
C155 C156 H156 120.0 . . ?
C156 C157 C158 120.4(17) . . ?
C156 C157 H157 119.8 . . ?
C158 C157 H157 119.8 . . ?
C157 C158 C153 120.1(16) . . ?
C157 C158 H158 120.0 . . ?
C153 C158 H158 120.0 . . ?
Cl11 C201 Cl12 114.5(15) . . ?
Cl11 C201 H20A 108.6 . . ?
Cl12 C201 H20A 108.6 . . ?
Cl11 C201 H20B 108.6 . . ?
Cl12 C201 H20B 108.6 . . ?
H20A C201 H20B 107.6 . . ?

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 C2 C7 -167.2(9) . . . . ?
C21 P1 C2 C7 -60.5(11) . . . . ?
Ru1 P1 C2 C7 61.6(11) . . . . ?
C31 P1 C2 C3 15.7(12) . . . . ?
C21 P1 C2 C3 122.4(11) . . . . ?
Ru1 P1 C2 C3 -115.5(10) . . . . ?
C7 C2 C3 C4 -2.2(19) . . . . ?
P1 C2 C3 C4 174.8(10) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
C4 C5 C6 C7 -2(2) . . . . ?
C5 C6 C7 C2 1(2) . . . . ?
C3 C2 C7 C6 1.2(19) . . . . ?
P1 C2 C7 C6 -176.0(10) . . . . ?
C2 P1 C21 C22 120.7(10) . . . . ?
C31 P1 C21 C22 -127.3(11) . . . . ?
Ru1 P1 C21 C22 -15.8(11) . . . . ?
P1 C21 C22 C23 -164.3(11) . . . . ?
P1 C21 C22 N27 18.6(17) . . . . ?
N27 C22 C23 C24 -3(2) . . . . ?
C21 C22 C23 C24 180.0(13) . . . . ?
C22 C23 C24 C25 5(2) . . . . ?
C23 C24 C25 C26 -6(2) . . . . ?
C24 C25 C26 O28 -176.1(12) . . . . ?
C24 C25 C26 N27 5(2) . . . . ?
C23 C22 N27 C26 2(2) . . . . ?
C21 C22 N27 C26 179.4(12) . . . . ?
C23 C22 N27 Ru1 170.9(11) . . . . ?
C21 C22 N27 Ru1 -12.0(16) . . . . ?
O28 C26 N27 C22 177.9(12) . . . . ?
C25 C26 N27 C22 -3.4(19) . . . . ?
O28 C26 N27 Ru1 9.9(17) . . . . ?
C25 C26 N27 Ru1 -171.5(9) . . . . ?
C2 P1 C31 C32 -173.4(8) . . . . ?
C21 P1 C31 C32 78.1(9) . . . . ?
Ru1 P1 C31 C32 -31.6(9) . . . . ?
P1 C31 C32 C33 -154.7(10) . . . . ?
P1 C31 C32 N37 28.2(13) . . . . ?
N37 C32 C33 C34 0.8(19) . . . . ?
C31 C32 C33 C34 -176.2(11) . . . . ?
C32 C33 C34 C35 1(2) . . . . ?
C33 C34 C35 C36 0(2) . . . . ?
O38 C36 C35 C34 176.9(14) . . . . ?
N37 C36 C35 C34 -3(2) . . . . ?
C33 C32 N37 C36 -4.2(17) . . . . ?
C31 C32 N37 C36 172.8(10) . . . . ?
C33 C32 N37 Ru1 171.5(9) . . . . ?
C31 C32 N37 Ru1 -11.5(14) . . . . ?
O38 C36 N37 C32 -174.9(11) . . . . ?
C35 C36 N37 C32 5.3(16) . . . . ?
O38 C36 N37 Ru1 9.4(16) . . . . ?
C35 C36 N37 Ru1 -170.3(9) . . . . ?
C47 P2 C41 C42 81.9(12) . . . . ?
C53 P2 C41 C42 -21.4(13) . . . . ?
Ru1 P2 C41 C42 -153.4(10) . . . . ?
C47 P2 C41 C46 -91.7(11) . . . . ?
C53 P2 C41 C46 165.0(11) . . . . ?
Ru1 P2 C41 C46 32.9(12) . . . . ?
C46 C41 C42 C43 -1(2) . . . . ?
P2 C41 C42 C43 -174.3(12) . . . . ?
C41 C42 C43 C44 0(2) . . . . ?
C42 C43 C44 C45 1(3) . . . . ?
C43 C44 C45 C46 -1(3) . . . . ?
C44 C45 C46 C41 1(3) . . . . ?
C42 C41 C46 C45 0(2) . . . . ?
P2 C41 C46 C45 174.1(13) . . . . ?
C41 P2 C47 C48 -160.0(10) . . . . ?
C53 P2 C47 C48 -56.7(12) . . . . ?
Ru1 P2 C47 C48 73.1(11) . . . . ?
C41 P2 C47 C52 22.8(11) . . . . ?
C53 P2 C47 C52 126.1(11) . . . . ?
Ru1 P2 C47 C52 -104.1(10) . . . . ?
C52 C47 C48 C49 1(2) . . . . ?
P2 C47 C48 C49 -176.6(11) . . . . ?
C47 C48 C49 C50 2(2) . . . . ?
C48 C49 C50 C51 -2(2) . . . . ?
C49 C50 C51 C52 0(2) . . . . ?
C50 C51 C52 C47 2.7(19) . . . . ?
C48 C47 C52 C51 -2.9(18) . . . . ?
P2 C47 C52 C51 174.4(10) . . . . ?
C47 P2 C53 C54 166.1(16) . . . . ?
C41 P2 C53 C54 -90.8(16) . . . . ?
Ru1 P2 C53 C54 39.8(18) . . . . ?
C47 P2 C53 C58 -19.7(15) . . . . ?
C41 P2 C53 C58 83.4(15) . . . . ?
Ru1 P2 C53 C58 -145.9(12) . . . . ?
C58 C53 C54 C55 7(3) . . . . ?
P2 C53 C54 C55 -178.3(17) . . . . ?
C53 C54 C55 C56 -1(4) . . . . ?
C54 C55 C56 C57 -7(4) . . . . ?
C55 C56 C57 C58 9(4) . . . . ?
C56 C57 C58 C53 -3(4) . . . . ?
C54 C53 C58 C57 -6(3) . . . . ?
P2 C53 C58 C57 -179.9(18) . . . . ?
C121 P11 C102 C107 -126.2(10) . . . . ?
C131 P11 C102 C107 -18.5(12) . . . . ?
Ru2 P11 C102 C107 111.9(10) . . . . ?
C121 P11 C102 C103 59.3(11) . . . . ?
C131 P11 C102 C103 166.9(9) . . . . ?
Ru2 P11 C102 C103 -62.6(11) . . . . ?
C107 C102 C103 C104 0.9(19) . . . . ?
P11 C102 C103 C104 175.7(10) . . . . ?
C102 C103 C104 C105 -1(2) . . . . ?
C103 C104 C105 C106 1(2) . . . . ?
C104 C105 C106 C107 -1(3) . . . . ?
C105 C106 C107 C102 1(2) . . . . ?
C103 C102 C107 C106 -0.4(19) . . . . ?
P11 C102 C107 C106 -174.9(11) . . . . ?
C102 P11 C121 C122 -115.3(9) . . . . ?
C131 P11 C121 C122 131.0(9) . . . . ?
Ru2 P11 C121 C122 20.1(9) . . . . ?
P11 C121 C122 N127 -23.2(13) . . . . ?
P11 C121 C122 C123 159.7(9) . . . . ?
N127 C122 C123 C124 1.0(18) . . . . ?
C121 C122 C123 C124 177.8(11) . . . . ?
C122 C123 C124 C125 -2(2) . . . . ?
C123 C124 C125 C126 2(2) . . . . ?
C124 C125 C126 O128 -179.2(12) . . . . ?
C124 C125 C126 N127 -1.6(19) . . . . ?
C123 C122 N127 C126 -0.5(17) . . . . ?
C121 C122 N127 C126 -177.3(10) . . . . ?
C123 C122 N127 Ru2 -168.3(9) . . . . ?
C121 C122 N127 Ru2 14.9(13) . . . . ?
O128 C126 N127 C122 178.2(11) . . . . ?
C125 C126 N127 C122 0.7(16) . . . . ?
O128 C126 N127 Ru2 -14.4(15) . . . . ?
C125 C126 N127 Ru2 168.1(9) . . . . ?
C102 P11 C131 C132 169.8(8) . . . . ?
C121 P11 C131 C132 -80.1(8) . . . . ?
Ru2 P11 C131 C132 29.3(9) . . . . ?
P11 C131 C132 N137 -23.3(13) . . . . ?
P11 C131 C132 C133 156.0(10) . . . . ?
N137 C132 C133 C134 -7(2) . . . . ?
C131 C132 C133 C134 173.9(12) . . . . ?
C132 C133 C134 C135 3(2) . . . . ?
C133 C134 C135 C136 0(2) . . . . ?
C134 C135 C136 O138 179.7(13) . . . . ?
C134 C135 C136 N137 0.9(19) . . . . ?
C133 C132 N137 C136 7.9(18) . . . . ?
C131 C132 N137 C136 -172.9(10) . . . . ?
C133 C132 N137 Ru2 -173.4(10) . . . . ?
C131 C132 N137 Ru2 5.8(14) . . . . ?
O138 C136 N137 C132 176.5(12) . . . . ?
C135 C136 N137 C132 -4.8(17) . . . . ?
O138 C136 N137 Ru2 -2.2(16) . . . . ?
C135 C136 N137 Ru2 176.6(9) . . . . ?
C147 P12 C141 C146 -79.0(13) . . . . ?
C153 P12 C141 C146 26.8(13) . . . . ?
Ru2 P12 C141 C146 153.2(11) . . . . ?
C147 P12 C141 C142 97.2(12) . . . . ?
C153 P12 C141 C142 -156.9(11) . . . . ?
Ru2 P12 C141 C142 -30.6(12) . . . . ?
C146 C141 C142 C143 0(2) . . . . ?
P12 C141 C142 C143 -175.9(11) . . . . ?
C141 C142 C143 C144 -1(2) . . . . ?
C142 C143 C144 C145 -1(3) . . . . ?
C143 C144 C145 C146 3(3) . . . . ?
C142 C141 C146 C145 2(2) . . . . ?
P12 C141 C146 C145 177.8(14) . . . . ?
C144 C145 C146 C141 -3(3) . . . . ?
C141 P12 C147 C148 -24.5(15) . . . . ?
C153 P12 C147 C148 -126.2(13) . . . . ?
Ru2 P12 C147 C148 104.6(13) . . . . ?
C141 P12 C147 C152 163.2(12) . . . . ?
C153 P12 C147 C152 61.5(14) . . . . ?
Ru2 P12 C147 C152 -67.8(13) . . . . ?
C152 C147 C148 C149 0(2) . . . . ?
P12 C147 C148 C149 -172.2(11) . . . . ?
C147 C148 C149 C150 -1(2) . . . . ?
C148 C149 C150 C151 2(2) . . . . ?
C149 C150 C151 C152 -1(2) . . . . ?
C148 C147 C152 C151 1(2) . . . . ?
P12 C147 C152 C151 173.2(11) . . . . ?
C150 C151 C152 C147 0(2) . . . . ?
C147 P12 C153 C154 -6.2(16) . . . . ?
C141 P12 C153 C154 -109.4(14) . . . . ?
Ru2 P12 C153 C154 123.0(13) . . . . ?
C147 P12 C153 C158 171.1(13) . . . . ?
C141 P12 C153 C158 68.0(13) . . . . ?
Ru2 P12 C153 C158 -59.7(14) . . . . ?
C158 C153 C154 C155 0(2) . . . . ?
P12 C153 C154 C155 177.5(14) . . . . ?
C153 C154 C155 C156 -5(3) . . . . ?
C154 C155 C156 C157 5(3) . . . . ?
C155 C156 C157 C158 -2(4) . . . . ?
C156 C157 C158 C153 -3(4) . . . . ?
C154 C153 C158 C157 4(3) . . . . ?
P12 C153 C158 C157 -173.9(18) . . . . ?

#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR MAARS772                                             #
#----------------------------------------------------------------------------#
