# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ndb


# start Validation Reply Form
_vrf_THETM01_I                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Given that the data was collected at room temperature and 
with poor quality of crystal, no reflections were observed above 
40 degrees two-theta.
;
_vrf_PLAT023_I                   
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..      19.69 Deg. 
RESPONSE: Given that the data was collected at room temperature and 
with poor quality of crystal, no reflections were observed above 
40 degrees two-theta.
;
# end Validation Reply Form



_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H43 N3 O3 P2 Ru'
_chemical_formula_weight         944.92

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.4162(4)
_cell_length_b                   21.7789(9)
_cell_length_c                   20.2709(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.932(3)
_cell_angle_gamma                90.00
_cell_volume                     4554.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3418
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      17.33

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1944
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9728
_exptl_absorpt_correction_T_max  0.9817
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27127
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         19.69
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_reflns_number_total             4047
_reflns_number_gt                2796
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX-II (BRUKER-NONIUS, 2003)'
_computing_cell_refinement       
; 
  APEX-II(BRUKER-NONIUS, 2003) 
;
_computing_data_reduction        APEX-II
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'Bruker SHELXTL'

_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     
'calc w=1/[σ²(Fo²)+(0.0755P)²+8.1851P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4047
_refine_ls_number_parameters     568
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1506
_refine_ls_wR_factor_gt          0.1281
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.40937(7) 0.25623(3) 0.37878(4) 0.0467(3) Uani 1 1 d . . .
H1 H 0.5110 0.2344 0.4158 0.070 Uiso 1 1 d R . .
P1 P 0.4691(2) 0.35292(10) 0.42908(11) 0.0441(6) Uani 1 1 d . . .
P2 P 0.3671(2) 0.15301(10) 0.35086(12) 0.0503(7) Uani 1 1 d . . .
O1 O 0.2697(6) 0.2560(3) 0.4437(3) 0.0565(16) Uani 1 1 d . . .
O2 O 0.0646(7) 0.2561(4) 0.5135(4) 0.095(2) Uani 1 1 d . . .
O3 O 0.6122(8) 0.2519(3) 0.2897(4) 0.086(2) Uani 1 1 d . . .
N1 N 0.1236(7) 0.2883(3) 0.3498(4) 0.058(2) Uani 1 1 d . . .
N3 N 0.2349(8) 0.2928(3) 0.3160(4) 0.056(2) Uani 1 1 d . . .
N2 N 0.0604(10) 0.3954(5) 0.2080(5) 0.097(3) Uani 1 1 d . . .
C1 C 0.2078(10) 0.3155(4) 0.2577(5) 0.059(3) Uani 1 1 d . . .
C2 C 0.0733(10) 0.3362(6) 0.2292(5) 0.065(3) Uani 1 1 d . . .
C3 C -0.0326(14) 0.2967(6) 0.2211(5) 0.091(4) Uani 1 1 d . . .
H3 H -0.0256 0.2566 0.2368 0.109 Uiso 1 1 calc R . .
C4 C -0.1532(12) 0.3202(8) 0.1876(6) 0.102(4) Uani 1 1 d . . .
H4 H -0.2268 0.2956 0.1815 0.122 Uiso 1 1 calc R . .
C5 C -0.1575(16) 0.3798(9) 0.1649(7) 0.117(5) Uani 1 1 d . . .
H5 H -0.2338 0.3956 0.1419 0.141 Uiso 1 1 calc R . .
C6 C -0.0478(15) 0.4160(7) 0.1763(7) 0.117(5) Uani 1 1 d . . .
H6 H -0.0516 0.4563 0.1608 0.141 Uiso 1 1 calc R . .
C7 C 0.3041(10) 0.3298(4) 0.2122(5) 0.055(3) Uani 1 1 d . . .
C8 C 0.2727(10) 0.3194(5) 0.1439(6) 0.071(3) Uani 1 1 d . . .
H8 H 0.1950 0.3002 0.1276 0.085 Uiso 1 1 calc R . .
C9 C 0.3568(15) 0.3376(5) 0.1006(6) 0.090(4) Uani 1 1 d . . .
H9 H 0.3350 0.3311 0.0551 0.108 Uiso 1 1 calc R . .
C10 C 0.4738(13) 0.3655(5) 0.1248(7) 0.086(4) Uani 1 1 d . . .
H10 H 0.5298 0.3786 0.0957 0.103 Uiso 1 1 calc R . .
C11 C 0.5050(10) 0.3733(5) 0.1911(7) 0.079(3) Uani 1 1 d . . .
H11 H 0.5852 0.3899 0.2077 0.094 Uiso 1 1 calc R . .
C12 C 0.4196(10) 0.3570(4) 0.2348(5) 0.061(3) Uani 1 1 d . . .
H12 H 0.4414 0.3647 0.2801 0.074 Uiso 1 1 calc R . .
C13 C 0.1544(10) 0.2708(4) 0.4121(5) 0.054(3) Uani 1 1 d . . .
C14 C 0.0420(11) 0.2640(4) 0.4472(5) 0.058(3) Uani 1 1 d . . .
C15 C -0.0565(14) 0.2477(6) 0.5340(7) 0.104(4) Uani 1 1 d . . .
H15 H -0.0709 0.2424 0.5779 0.124 Uiso 1 1 calc R . .
C16 C -0.1433(13) 0.2484(6) 0.4844(8) 0.107(4) Uani 1 1 d . . .
H16 H -0.2318 0.2437 0.4854 0.129 Uiso 1 1 calc R . .
C17 C -0.0825(12) 0.2576(5) 0.4264(6) 0.090(4) Uani 1 1 d . . .
H17 H -0.1229 0.2588 0.3825 0.108 Uiso 1 1 calc R . .
C18 C 0.5295(10) 0.2566(4) 0.3228(5) 0.055(3) Uani 1 1 d . . .
C19 C 0.3276(8) 0.4021(4) 0.4313(5) 0.046(2) Uani 1 1 d . . .
C20 C 0.2611(10) 0.4262(4) 0.3738(5) 0.058(3) Uani 1 1 d . . .
H20 H 0.2932 0.4200 0.3337 0.069 Uiso 1 1 calc R . .
C21 C 0.1482(10) 0.4593(4) 0.3738(6) 0.068(3) Uani 1 1 d . . .
H21 H 0.1052 0.4754 0.3343 0.081 Uiso 1 1 calc R . .
C22 C 0.1010(11) 0.4679(6) 0.4318(8) 0.098(4) Uani 1 1 d . . .
H22 H 0.0244 0.4897 0.4322 0.118 Uiso 1 1 calc R . .
C23 C 0.1649(13) 0.4448(6) 0.4901(6) 0.108(4) Uani 1 1 d . . .
H23 H 0.1316 0.4508 0.5299 0.130 Uiso 1 1 calc R . .
C24 C 0.2789(11) 0.4125(5) 0.4897(5) 0.075(3) Uani 1 1 d . . .
H24 H 0.3231 0.3978 0.5295 0.091 Uiso 1 1 calc R . .
C25 C 0.5403(8) 0.3492(4) 0.5158(4) 0.044(2) Uani 1 1 d . . .
C26 C 0.5120(9) 0.3018(5) 0.5554(5) 0.062(3) Uani 1 1 d . . .
H26 H 0.4583 0.2705 0.5366 0.074 Uiso 1 1 calc R . .
C27 C 0.5601(10) 0.2987(4) 0.6220(6) 0.070(3) Uani 1 1 d . . .
H27 H 0.5384 0.2655 0.6472 0.084 Uiso 1 1 calc R . .
C28 C 0.6396(10) 0.3438(5) 0.6515(5) 0.074(3) Uani 1 1 d . . .
H28 H 0.6722 0.3420 0.6966 0.088 Uiso 1 1 calc R . .
C29 C 0.6694(10) 0.3915(5) 0.6129(6) 0.078(3) Uani 1 1 d . . .
H29 H 0.7226 0.4229 0.6319 0.094 Uiso 1 1 calc R . .
C30 C 0.6220(9) 0.3941(4) 0.5461(5) 0.061(3) Uani 1 1 d . . .
H30 H 0.6455 0.4268 0.5208 0.073 Uiso 1 1 calc R . .
C31 C 0.5830(8) 0.4018(4) 0.3927(4) 0.044(2) Uani 1 1 d . . .
C32 C 0.5686(10) 0.4646(5) 0.3835(5) 0.066(3) Uani 1 1 d . . .
H32 H 0.4959 0.4843 0.3952 0.080 Uiso 1 1 calc R . .
C33 C 0.6621(14) 0.4980(5) 0.3570(6) 0.085(3) Uani 1 1 d . . .
H33 H 0.6533 0.5403 0.3522 0.101 Uiso 1 1 calc R . .
C34 C 0.7677(14) 0.4690(7) 0.3377(5) 0.093(4) Uani 1 1 d . . .
H34 H 0.8272 0.4913 0.3171 0.111 Uiso 1 1 calc R . .
C35 C 0.7856(11) 0.4086(7) 0.3485(5) 0.085(3) Uani 1 1 d . . .
H35 H 0.8600 0.3897 0.3377 0.102 Uiso 1 1 calc R . .
C36 C 0.6930(11) 0.3740(5) 0.3759(5) 0.067(3) Uani 1 1 d . . .
H36 H 0.7055 0.3321 0.3827 0.081 Uiso 1 1 calc R . .
C37 C 0.5107(10) 0.1090(4) 0.3362(5) 0.056(3) Uani 1 1 d . . .
C38 C 0.6318(11) 0.1235(5) 0.3682(5) 0.078(3) Uani 1 1 d . . .
H38 H 0.6415 0.1567 0.3974 0.094 Uiso 1 1 calc R . .
C39 C 0.7389(12) 0.0900(6) 0.3579(6) 0.098(4) Uani 1 1 d . . .
H39 H 0.8198 0.1006 0.3803 0.117 Uiso 1 1 calc R . .
C40 C 0.7278(15) 0.0411(6) 0.3148(7) 0.098(4) Uani 1 1 d . . .
H40 H 0.8006 0.0188 0.3074 0.117 Uiso 1 1 calc R . .
C41 C 0.6074(16) 0.0258(5) 0.2828(6) 0.096(4) Uani 1 1 d . . .
H41 H 0.5982 -0.0073 0.2536 0.115 Uiso 1 1 calc R . .
C42 C 0.4991(11) 0.0595(5) 0.2936(5) 0.081(3) Uani 1 1 d . . .
H42 H 0.4179 0.0484 0.2719 0.097 Uiso 1 1 calc R . .
C43 C 0.3007(10) 0.1049(4) 0.4114(4) 0.059(2) Uani 1 1 d U . .
C44 C 0.3574(11) 0.0532(5) 0.4389(6) 0.096(3) Uani 1 1 d U . .
H44 H 0.4362 0.0404 0.4269 0.116 Uiso 1 1 calc R . .
C45 C 0.2988(14) 0.0182(7) 0.4855(8) 0.136(5) Uani 1 1 d U . .
H45 H 0.3403 -0.0168 0.5040 0.163 Uiso 1 1 calc R . .
C46 C 0.1857(14) 0.0346(7) 0.5033(7) 0.120(5) Uani 1 1 d U . .
H46 H 0.1487 0.0109 0.5339 0.144 Uiso 1 1 calc R . .
C47 C 0.1235(12) 0.0859(6) 0.4770(6) 0.103(4) Uani 1 1 d U . .
H47 H 0.0443 0.0973 0.4895 0.123 Uiso 1 1 calc R . .
C48 C 0.1794(10) 0.1211(5) 0.4313(5) 0.083(3) Uani 1 1 d U . .
H48 H 0.1365 0.1560 0.4133 0.100 Uiso 1 1 calc R . .
C49 C 0.2519(9) 0.1401(4) 0.2748(5) 0.057(2) Uani 1 1 d U . .
C50 C 0.1344(10) 0.1113(5) 0.2726(5) 0.081(3) Uani 1 1 d U . .
H50 H 0.1106 0.0935 0.3109 0.097 Uiso 1 1 calc R . .
C51 C 0.0513(11) 0.1087(5) 0.2131(6) 0.096(4) Uani 1 1 d U . .
H51 H -0.0280 0.0889 0.2122 0.116 Uiso 1 1 calc R . .
C52 C 0.0812(13) 0.1340(5) 0.1565(6) 0.101(4) Uani 1 1 d U . .
H52 H 0.0236 0.1316 0.1172 0.121 Uiso 1 1 calc R . .
C53 C 0.1970(12) 0.1628(5) 0.1579(5) 0.092(3) Uani 1 1 d U . .
H53 H 0.2188 0.1803 0.1190 0.110 Uiso 1 1 calc R . .
C54 C 0.2835(10) 0.1666(4) 0.2163(5) 0.071(3) Uani 1 1 d U . .
H54 H 0.3623 0.1868 0.2165 0.086 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 H1 1.2999 . ?
Ru1 C18 1.801(10) . ?
Ru1 O1 2.093(6) . ?
Ru1 N3 2.218(8) . ?
Ru1 P2 2.345(2) . ?
Ru1 P1 2.385(2) . ?
Ru1 H1 1.2999 . ?
P1 C25 1.813(9) . ?
P1 C31 1.824(9) . ?
P1 C19 1.827(9) . ?
P2 C43 1.821(9) . ?
P2 C37 1.836(10) . ?
P2 C49 1.840(9) . ?
O1 C13 1.321(11) . ?
O2 C14 1.342(10) . ?
O2 C15 1.394(13) . ?
O3 C18 1.168(9) . ?
N1 C13 1.316(11) . ?
N1 N3 1.430(10) . ?
N3 C1 1.277(10) . ?
N2 C6 1.298(13) . ?
N2 C2 1.360(12) . ?
C1 C7 1.486(12) . ?
C1 C2 1.508(13) . ?
C2 C3 1.390(14) . ?
C3 C4 1.436(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(17) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.363(12) . ?
C7 C8 1.396(12) . ?
C8 C9 1.381(13) . ?
C8 H8 0.9300 . ?
C9 C10 1.389(15) . ?
C9 H9 0.9300 . ?
C10 C11 1.349(14) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(12) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.459(13) . ?
C14 C17 1.315(13) . ?
C15 C16 1.257(15) . ?
C15 H15 0.9300 . ?
C16 C17 1.425(15) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C19 C24 1.370(11) . ?
C19 C20 1.376(11) . ?
C20 C21 1.379(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.350(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.370(14) . ?
C22 H22 0.9300 . ?
C23 C24 1.380(13) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.363(11) . ?
C25 C30 1.383(11) . ?
C26 C27 1.376(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.369(13) . ?
C27 H27 0.9300 . ?
C28 C29 1.363(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.376(12) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.379(12) . ?
C31 C32 1.385(12) . ?
C32 C33 1.382(13) . ?
C32 H32 0.9300 . ?
C33 C34 1.371(15) . ?
C33 H33 0.9300 . ?
C34 C35 1.343(15) . ?
C34 H34 0.9300 . ?
C35 C36 1.398(13) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.374(12) . ?
C37 C42 1.376(12) . ?
C38 C39 1.373(13) . ?
C38 H38 0.9300 . ?
C39 C40 1.372(15) . ?
C39 H39 0.9300 . ?
C40 C41 1.372(15) . ?
C40 H40 0.9300 . ?
C41 C42 1.387(14) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.354(13) . ?
C43 C48 1.423(13) . ?
C44 C45 1.416(15) . ?
C44 H44 0.9300 . ?
C45 C46 1.328(17) . ?
C45 H45 0.9300 . ?
C46 C47 1.363(16) . ?
C46 H46 0.9300 . ?
C47 C48 1.390(14) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.370(12) . ?
C49 C54 1.401(12) . ?
C50 C51 1.387(14) . ?
C50 H50 0.9300 . ?
C51 C52 1.347(15) . ?
C51 H51 0.9300 . ?
C52 C53 1.357(15) . ?
C52 H52 0.9300 . ?
C53 C54 1.388(13) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1 Ru1 C18 77.5 . . ?
H1 Ru1 O1 102.6 . . ?
C18 Ru1 O1 179.9(4) . . ?
H1 Ru1 N3 179.5 . . ?
C18 Ru1 N3 102.8(4) . . ?
O1 Ru1 N3 77.1(3) . . ?
H1 Ru1 P2 84.3 . . ?
C18 Ru1 P2 88.6(3) . . ?
O1 Ru1 P2 91.47(16) . . ?
N3 Ru1 P2 95.41(18) . . ?
H1 Ru1 P1 86.1 . . ?
C18 Ru1 P1 95.9(3) . . ?
O1 Ru1 P1 84.04(16) . . ?
N3 Ru1 P1 94.17(18) . . ?
P2 Ru1 P1 168.24(8) . . ?
H1 Ru1 H1 0.0 . . ?
C18 Ru1 H1 77.5 . . ?
O1 Ru1 H1 102.6 . . ?
N3 Ru1 H1 179.5 . . ?
P2 Ru1 H1 84.3 . . ?
P1 Ru1 H1 86.1 . . ?
C25 P1 C31 102.5(4) . . ?
C25 P1 C19 103.0(4) . . ?
C31 P1 C19 103.9(4) . . ?
C25 P1 Ru1 115.0(3) . . ?
C31 P1 Ru1 119.2(3) . . ?
C19 P1 Ru1 111.4(3) . . ?
C43 P2 C37 101.6(4) . . ?
C43 P2 C49 102.2(4) . . ?
C37 P2 C49 103.7(4) . . ?
C43 P2 Ru1 117.7(3) . . ?
C37 P2 Ru1 114.2(3) . . ?
C49 P2 Ru1 115.4(3) . . ?
C13 O1 Ru1 111.0(5) . . ?
C14 O2 C15 106.0(8) . . ?
C13 N1 N3 112.0(8) . . ?
C1 N3 N1 112.3(8) . . ?
C1 N3 Ru1 136.9(7) . . ?
N1 N3 Ru1 110.7(6) . . ?
C6 N2 C2 121.7(11) . . ?
N3 C1 C7 125.0(10) . . ?
N3 C1 C2 123.1(9) . . ?
C7 C1 C2 111.8(9) . . ?
N2 C2 C3 120.5(10) . . ?
N2 C2 C1 116.8(10) . . ?
C3 C2 C1 122.7(11) . . ?
C2 C3 C4 117.6(11) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 H3 121.2 . . ?
C5 C4 C3 118.7(12) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 119.7(13) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
N2 C6 C5 121.8(13) . . ?
N2 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C12 C7 C8 118.6(9) . . ?
C12 C7 C1 121.5(10) . . ?
C8 C7 C1 119.7(10) . . ?
C9 C8 C7 120.1(10) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 120.2(11) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 119.1(11) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 121.1(10) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C7 C12 C11 120.7(10) . . ?
C7 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
N1 C13 O1 128.4(8) . . ?
N1 C13 C14 113.1(10) . . ?
O1 C13 C14 118.4(9) . . ?
C17 C14 O2 109.7(9) . . ?
C17 C14 C13 132.6(10) . . ?
O2 C14 C13 117.3(10) . . ?
C16 C15 O2 109.9(11) . . ?
C16 C15 H15 125.1 . . ?
O2 C15 H15 125.1 . . ?
C15 C16 C17 108.1(11) . . ?
C15 C16 H16 126.0 . . ?
C17 C16 H16 126.0 . . ?
C14 C17 C16 106.3(10) . . ?
C14 C17 H17 126.9 . . ?
C16 C17 H17 126.9 . . ?
O3 C18 Ru1 173.6(9) . . ?
C24 C19 C20 117.8(8) . . ?
C24 C19 P1 121.0(8) . . ?
C20 C19 P1 121.1(8) . . ?
C19 C20 C21 122.0(9) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C22 C21 C20 119.1(10) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 120.6(10) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C24 119.9(10) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C19 C24 C23 120.7(10) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C30 116.3(8) . . ?
C26 C25 P1 120.7(7) . . ?
C30 C25 P1 122.9(7) . . ?
C25 C26 C27 122.4(9) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 H26 118.8 . . ?
C28 C27 C26 120.7(9) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 117.9(9) . . ?
C29 C28 H28 121.0 . . ?
C27 C28 H28 121.0 . . ?
C28 C29 C30 121.1(9) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C25 121.5(9) . . ?
C29 C30 H30 119.2 . . ?
C25 C30 H30 119.2 . . ?
C36 C31 C32 118.5(8) . . ?
C36 C31 P1 116.9(7) . . ?
C32 C31 P1 124.5(8) . . ?
C33 C32 C31 120.2(10) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 120.3(11) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 120.3(11) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 120.3(11) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 120.3(10) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 C42 118.2(9) . . ?
C38 C37 P2 121.3(8) . . ?
C42 C37 P2 120.5(9) . . ?
C39 C38 C37 121.2(10) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C40 C39 C38 120.7(11) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C41 C40 C39 118.7(11) . . ?
C41 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
C40 C41 C42 120.5(11) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C37 C42 C41 120.7(11) . . ?
C37 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C44 C43 C48 116.3(10) . . ?
C44 C43 P2 124.8(8) . . ?
C48 C43 P2 118.9(8) . . ?
C43 C44 C45 121.2(11) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C46 C45 C44 121.2(13) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C45 C46 C47 120.3(13) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C46 C47 C48 119.5(13) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C47 C48 C43 121.5(11) . . ?
C47 C48 H48 119.2 . . ?
C43 C48 H48 119.2 . . ?
C50 C49 C54 118.4(9) . . ?
C50 C49 P2 125.0(8) . . ?
C54 C49 P2 116.4(7) . . ?
C49 C50 C51 119.6(11) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C52 C51 C50 122.4(12) . . ?
C52 C51 H51 118.8 . . ?
C50 C51 H51 118.8 . . ?
C51 C52 C53 118.7(11) . . ?
C51 C52 H52 120.6 . . ?
C53 C52 H52 120.6 . . ?
C52 C53 C54 121.1(11) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 H53 119.5 . . ?
C53 C54 C49 119.8(10) . . ?
C53 C54 H54 120.1 . . ?
C49 C54 H54 120.1 . . ?

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
H1 Ru1 P1 C25 -35.2 . . . . ?
C18 Ru1 P1 C25 -112.2(4) . . . . ?
O1 Ru1 P1 C25 67.9(3) . . . . ?
N3 Ru1 P1 C25 144.4(4) . . . . ?
P2 Ru1 P1 C25 -0.1(6) . . . . ?
H1 Ru1 P1 C31 87.1 . . . . ?
C18 Ru1 P1 C31 10.1(5) . . . . ?
O1 Ru1 P1 C31 -169.8(4) . . . . ?
N3 Ru1 P1 C31 -93.3(4) . . . . ?
P2 Ru1 P1 C31 122.2(5) . . . . ?
H1 Ru1 P1 C19 -151.9 . . . . ?
C18 Ru1 P1 C19 131.0(5) . . . . ?
O1 Ru1 P1 C19 -48.9(4) . . . . ?
N3 Ru1 P1 C19 27.7(4) . . . . ?
P2 Ru1 P1 C19 -116.8(5) . . . . ?
H1 Ru1 P2 C43 77.0 . . . . ?
C18 Ru1 P2 C43 154.6(5) . . . . ?
O1 Ru1 P2 C43 -25.5(4) . . . . ?
N3 Ru1 P2 C43 -102.6(4) . . . . ?
P1 Ru1 P2 C43 41.8(6) . . . . ?
H1 Ru1 P2 C37 -42.1 . . . . ?
C18 Ru1 P2 C37 35.5(4) . . . . ?
O1 Ru1 P2 C37 -144.5(4) . . . . ?
N3 Ru1 P2 C37 138.3(4) . . . . ?
P1 Ru1 P2 C37 -77.3(5) . . . . ?
H1 Ru1 P2 C49 -162.1 . . . . ?
C18 Ru1 P2 C49 -84.5(5) . . . . ?
O1 Ru1 P2 C49 95.5(4) . . . . ?
N3 Ru1 P2 C49 18.3(4) . . . . ?
P1 Ru1 P2 C49 162.7(5) . . . . ?
H1 Ru1 O1 C13 -173.3 . . . . ?
C18 Ru1 O1 C13 41(100) . . . . ?
N3 Ru1 O1 C13 6.4(5) . . . . ?
P2 Ru1 O1 C13 -88.8(5) . . . . ?
P1 Ru1 O1 C13 102.1(5) . . . . ?
C13 N1 N3 C1 -173.5(8) . . . . ?
C13 N1 N3 Ru1 7.8(8) . . . . ?
H1 Ru1 N3 C1 -144.2 . . . . ?
C18 Ru1 N3 C1 -6.0(9) . . . . ?
O1 Ru1 N3 C1 174.0(9) . . . . ?
P2 Ru1 N3 C1 -95.7(9) . . . . ?
P1 Ru1 N3 C1 91.1(9) . . . . ?
H1 Ru1 N3 N1 34.0 . . . . ?
C18 Ru1 N3 N1 172.3(5) . . . . ?
O1 Ru1 N3 N1 -7.8(5) . . . . ?
P2 Ru1 N3 N1 82.5(5) . . . . ?
P1 Ru1 N3 N1 -90.7(5) . . . . ?
N1 N3 C1 C7 175.7(8) . . . . ?
Ru1 N3 C1 C7 -6.1(15) . . . . ?
N1 N3 C1 C2 1.3(12) . . . . ?
Ru1 N3 C1 C2 179.5(7) . . . . ?
C6 N2 C2 C3 -4.3(17) . . . . ?
C6 N2 C2 C1 172.5(11) . . . . ?
N3 C1 C2 N2 123.4(10) . . . . ?
C7 C1 C2 N2 -51.7(12) . . . . ?
N3 C1 C2 C3 -59.9(14) . . . . ?
C7 C1 C2 C3 125.1(10) . . . . ?
N2 C2 C3 C4 2.4(15) . . . . ?
C1 C2 C3 C4 -174.2(9) . . . . ?
C2 C3 C4 C5 0.6(17) . . . . ?
C3 C4 C5 C6 -2(2) . . . . ?
C2 N2 C6 C5 3(2) . . . . ?
C4 C5 C6 N2 0(2) . . . . ?
N3 C1 C7 C12 -42.4(14) . . . . ?
C2 C1 C7 C12 132.5(9) . . . . ?
N3 C1 C7 C8 142.3(9) . . . . ?
C2 C1 C7 C8 -42.7(12) . . . . ?
C12 C7 C8 C9 -1.1(14) . . . . ?
C1 C7 C8 C9 174.2(9) . . . . ?
C7 C8 C9 C10 0.9(15) . . . . ?
C8 C9 C10 C11 1.4(16) . . . . ?
C9 C10 C11 C12 -3.5(16) . . . . ?
C8 C7 C12 C11 -0.9(14) . . . . ?
C1 C7 C12 C11 -176.1(9) . . . . ?
C10 C11 C12 C7 3.3(15) . . . . ?
N3 N1 C13 O1 -2.5(12) . . . . ?
N3 N1 C13 C14 -178.2(7) . . . . ?
Ru1 O1 C13 N1 -4.6(11) . . . . ?
Ru1 O1 C13 C14 170.8(6) . . . . ?
C15 O2 C14 C17 -3.3(12) . . . . ?
C15 O2 C14 C13 -177.1(9) . . . . ?
N1 C13 C14 C17 18.6(15) . . . . ?
O1 C13 C14 C17 -157.5(11) . . . . ?
N1 C13 C14 O2 -169.4(8) . . . . ?
O1 C13 C14 O2 14.4(12) . . . . ?
C14 O2 C15 C16 2.0(15) . . . . ?
O2 C15 C16 C17 0.0(17) . . . . ?
O2 C14 C17 C16 3.3(13) . . . . ?
C13 C14 C17 C16 175.8(10) . . . . ?
C15 C16 C17 C14 -2.1(16) . . . . ?
H1 Ru1 C18 O3 32.5 . . . . ?
O1 Ru1 C18 O3 178(100) . . . . ?
N3 Ru1 C18 O3 -147(8) . . . . ?
P2 Ru1 C18 O3 -52(8) . . . . ?
P1 Ru1 C18 O3 117(8) . . . . ?
C25 P1 C19 C24 -17.6(8) . . . . ?
C31 P1 C19 C24 -124.3(8) . . . . ?
Ru1 P1 C19 C24 106.2(7) . . . . ?
C25 P1 C19 C20 167.1(7) . . . . ?
C31 P1 C19 C20 60.5(8) . . . . ?
Ru1 P1 C19 C20 -69.0(7) . . . . ?
C24 C19 C20 C21 -0.7(13) . . . . ?
P1 C19 C20 C21 174.7(7) . . . . ?
C19 C20 C21 C22 -0.5(14) . . . . ?
C20 C21 C22 C23 0.8(17) . . . . ?
C21 C22 C23 C24 0(2) . . . . ?
C20 C19 C24 C23 1.7(15) . . . . ?
P1 C19 C24 C23 -173.7(9) . . . . ?
C22 C23 C24 C19 -1.5(19) . . . . ?
C31 P1 C25 C26 -157.3(7) . . . . ?
C19 P1 C25 C26 95.1(7) . . . . ?
Ru1 P1 C25 C26 -26.3(8) . . . . ?
C31 P1 C25 C30 24.6(8) . . . . ?
C19 P1 C25 C30 -83.1(8) . . . . ?
Ru1 P1 C25 C30 155.5(6) . . . . ?
C30 C25 C26 C27 0.9(13) . . . . ?
P1 C25 C26 C27 -177.4(7) . . . . ?
C25 C26 C27 C28 -0.1(15) . . . . ?
C26 C27 C28 C29 -0.1(15) . . . . ?
C27 C28 C29 C30 -0.5(16) . . . . ?
C28 C29 C30 C25 1.4(15) . . . . ?
C26 C25 C30 C29 -1.5(13) . . . . ?
P1 C25 C30 C29 176.7(7) . . . . ?
C25 P1 C31 C36 82.1(7) . . . . ?
C19 P1 C31 C36 -170.9(7) . . . . ?
Ru1 P1 C31 C36 -46.2(8) . . . . ?
C25 P1 C31 C32 -95.3(8) . . . . ?
C19 P1 C31 C32 11.7(9) . . . . ?
Ru1 P1 C31 C32 136.3(7) . . . . ?
C36 C31 C32 C33 1.0(14) . . . . ?
P1 C31 C32 C33 178.4(7) . . . . ?
C31 C32 C33 C34 2.0(16) . . . . ?
C32 C33 C34 C35 -4.4(18) . . . . ?
C33 C34 C35 C36 3.7(17) . . . . ?
C32 C31 C36 C35 -1.6(13) . . . . ?
P1 C31 C36 C35 -179.2(7) . . . . ?
C34 C35 C36 C31 -0.7(15) . . . . ?
C43 P2 C37 C38 -98.2(8) . . . . ?
C49 P2 C37 C38 156.0(8) . . . . ?
Ru1 P2 C37 C38 29.6(9) . . . . ?
C43 P2 C37 C42 80.5(8) . . . . ?
C49 P2 C37 C42 -25.3(9) . . . . ?
Ru1 P2 C37 C42 -151.6(7) . . . . ?
C42 C37 C38 C39 0.4(16) . . . . ?
P2 C37 C38 C39 179.2(8) . . . . ?
C37 C38 C39 C40 0.4(18) . . . . ?
C38 C39 C40 C41 -0.8(19) . . . . ?
C39 C40 C41 C42 0.3(19) . . . . ?
C38 C37 C42 C41 -0.8(15) . . . . ?
P2 C37 C42 C41 -179.6(8) . . . . ?
C40 C41 C42 C37 0.5(17) . . . . ?
C37 P2 C43 C44 4.4(10) . . . . ?
C49 P2 C43 C44 111.4(9) . . . . ?
Ru1 P2 C43 C44 -121.1(9) . . . . ?
C37 P2 C43 C48 -174.4(8) . . . . ?
C49 P2 C43 C48 -67.4(8) . . . . ?
Ru1 P2 C43 C48 60.1(8) . . . . ?
C48 C43 C44 C45 -0.9(17) . . . . ?
P2 C43 C44 C45 -179.8(10) . . . . ?
C43 C44 C45 C46 1(2) . . . . ?
C44 C45 C46 C47 0(2) . . . . ?
C45 C46 C47 C48 0(2) . . . . ?
C46 C47 C48 C43 -0.2(18) . . . . ?
C44 C43 C48 C47 0.7(15) . . . . ?
P2 C43 C48 C47 179.6(8) . . . . ?
C43 P2 C49 C50 11.8(9) . . . . ?
C37 P2 C49 C50 117.2(8) . . . . ?
Ru1 P2 C49 C50 -117.2(8) . . . . ?
C43 P2 C49 C54 -173.9(7) . . . . ?
C37 P2 C49 C54 -68.6(7) . . . . ?
Ru1 P2 C49 C54 57.1(7) . . . . ?
C54 C49 C50 C51 0.5(14) . . . . ?
P2 C49 C50 C51 174.7(7) . . . . ?
C49 C50 C51 C52 -0.3(17) . . . . ?
C50 C51 C52 C53 0.1(18) . . . . ?
C51 C52 C53 C54 -0.2(18) . . . . ?
C52 C53 C54 C49 0.5(15) . . . . ?
C50 C49 C54 C53 -0.6(13) . . . . ?
P2 C49 C54 C53 -175.3(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        19.69
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.078
_database_code_depnum_ccdc_archive 'CCDC 917920'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mono

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H25 Cl2 N3 O4 Ru S2'
_chemical_formula_weight         619.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.779(2)
_cell_length_b                   12.7157(16)
_cell_length_c                   14.1337(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.491(2)
_cell_angle_gamma                90.00
_cell_volume                     2804.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9963
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      28.26

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8080
_exptl_absorpt_correction_T_max  0.9048
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'

_exptl_special_details           
; 
Solvent molecules, could not be identified as they were
disordered significantly, were SQUEEZE'd out using 
PLATON. Accordingly, the density and the 
formula reported in the CIF 
file and the table does not account for the solvation
Methanol and chloroform were used during reaction and
for crystallization.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'APEX II'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52979
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_reflns_number_total             6418
_reflns_number_gt                6070
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX-II (BRUKER-NONIUS, 2003)'
_computing_cell_refinement       
; 
  APEX-II(BRUKER-NONIUS, 2003) 
;
_computing_data_reduction        APEX-II
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'Bruker SHELXTL'

_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     
'calc w=1/[σ²(Fo²)+(0.0000P)²+10.7822P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6418
_refine_ls_number_parameters     302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.0957
_refine_ls_wR_factor_gt          0.0950
_refine_ls_goodness_of_fit_ref   1.319
_refine_ls_restrained_S_all      1.319
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.304239(18) 0.40553(2) 0.24192(2) 0.01537(7) Uani 1 1 d . . .
Cl1 Cl 0.26859(6) 0.46204(7) 0.07673(6) 0.02190(18) Uani 1 1 d . . .
Cl2 Cl 0.43406(6) 0.32740(8) 0.20425(7) 0.0272(2) Uani 1 1 d . . .
S1 S 0.37643(6) 0.55974(7) 0.27656(6) 0.01944(18) Uani 1 1 d . . .
S2 S 0.32457(6) 0.35153(7) 0.39483(6) 0.02041(18) Uani 1 1 d . . .
O1 O 0.08659(16) 0.4620(2) 0.40202(18) 0.0210(5) Uani 1 1 d . . .
O2 O 0.1853(2) 0.7140(2) 0.4281(2) 0.0308(6) Uani 1 1 d . . .
O3 O 0.32367(19) 0.6489(2) 0.3058(2) 0.0328(7) Uani 1 1 d . . .
O4 O 0.3266(2) 0.4348(2) 0.4688(2) 0.0314(7) Uani 1 1 d . . .
N1 N 0.18475(18) 0.4576(2) 0.2568(2) 0.0163(6) Uani 1 1 d . . .
N2 N 0.2282(2) 0.2767(2) 0.1957(2) 0.0187(6) Uani 1 1 d . . .
N3 N 0.16856(19) 0.5494(2) 0.3053(2) 0.0170(6) Uani 1 1 d . . .
H3 H 0.2213 0.5820 0.3189 0.026 Uiso 1 1 d R . .
C1 C 0.1195(2) 0.4033(3) 0.2159(3) 0.0184(7) Uani 1 1 d . . .
C2 C 0.1432(2) 0.2994(3) 0.1805(2) 0.0183(7) Uani 1 1 d . . .
C3 C 0.0831(3) 0.2279(3) 0.1366(3) 0.0248(8) Uani 1 1 d . . .
H3A H 0.0241 0.2459 0.1243 0.030 Uiso 1 1 calc R . .
C4 C 0.1108(3) 0.1298(3) 0.1112(3) 0.0289(9) Uani 1 1 d . . .
H4 H 0.0710 0.0795 0.0814 0.035 Uiso 1 1 calc R . .
C5 C 0.1969(3) 0.1061(3) 0.1298(3) 0.0279(9) Uani 1 1 d . . .
H5 H 0.2168 0.0386 0.1145 0.034 Uiso 1 1 calc R . .
C6 C 0.2541(3) 0.1815(3) 0.1708(3) 0.0237(8) Uani 1 1 d . . .
H6 H 0.3135 0.1653 0.1817 0.028 Uiso 1 1 calc R . .
C7 C 0.0296(2) 0.4388(3) 0.1982(2) 0.0183(7) Uani 1 1 d . . .
C8 C 0.0077(3) 0.5203(3) 0.1339(3) 0.0266(8) Uani 1 1 d . . .
H8 H 0.0509 0.5552 0.1056 0.032 Uiso 1 1 calc R . .
C9 C -0.0772(3) 0.5506(4) 0.1110(3) 0.0317(9) Uani 1 1 d . . .
H9 H -0.0921 0.6063 0.0668 0.038 Uiso 1 1 calc R . .
C10 C -0.1401(3) 0.5004(4) 0.1520(3) 0.0319(9) Uani 1 1 d . . .
H10 H -0.1981 0.5216 0.1361 0.038 Uiso 1 1 calc R . .
C11 C -0.1189(2) 0.4191(4) 0.2165(3) 0.0291(9) Uani 1 1 d . . .
H11 H -0.1623 0.3851 0.2452 0.035 Uiso 1 1 calc R . .
C12 C -0.0344(2) 0.3875(3) 0.2388(3) 0.0234(8) Uani 1 1 d . . .
H12 H -0.0199 0.3308 0.2819 0.028 Uiso 1 1 calc R . .
C13 C 0.1272(2) 0.5398(3) 0.3847(2) 0.0175(7) Uani 1 1 d . . .
C14 C 0.1350(2) 0.6319(3) 0.4475(3) 0.0197(7) Uani 1 1 d . . .
C15 C 0.1840(3) 0.7849(3) 0.5015(3) 0.0378(10) Uani 1 1 d . . .
H15 H 0.2136 0.8502 0.5069 0.045 Uiso 1 1 calc R . .
C16 C 0.1353(3) 0.7487(3) 0.5643(3) 0.0330(10) Uani 1 1 d . . .
H16 H 0.1244 0.7832 0.6209 0.040 Uiso 1 1 calc R . .
C17 C 0.1027(3) 0.6488(3) 0.5302(3) 0.0262(8) Uani 1 1 d . . .
H17 H 0.0661 0.6035 0.5593 0.031 Uiso 1 1 calc R . .
C18 C 0.4259(3) 0.6083(4) 0.1808(3) 0.0355(10) Uani 1 1 d . . .
H18A H 0.4674 0.5567 0.1644 0.053 Uiso 1 1 calc R . .
H18B H 0.4554 0.6745 0.2000 0.053 Uiso 1 1 calc R . .
H18C H 0.3822 0.6207 0.1251 0.053 Uiso 1 1 calc R . .
C19 C 0.4696(3) 0.5514(4) 0.3639(3) 0.0400(11) Uani 1 1 d . . .
H19A H 0.4529 0.5349 0.4263 0.060 Uiso 1 1 calc R . .
H19B H 0.5000 0.6189 0.3676 0.060 Uiso 1 1 calc R . .
H19C H 0.5072 0.4959 0.3459 0.060 Uiso 1 1 calc R . .
C20 C 0.4152(3) 0.2701(4) 0.4288(3) 0.0396(11) Uani 1 1 d . . .
H20A H 0.4113 0.2077 0.3876 0.059 Uiso 1 1 calc R . .
H20B H 0.4171 0.2483 0.4956 0.059 Uiso 1 1 calc R . .
H20C H 0.4675 0.3092 0.4219 0.059 Uiso 1 1 calc R . .
C21 C 0.2429(3) 0.2628(3) 0.4161(3) 0.0297(9) Uani 1 1 d . . .
H21A H 0.1875 0.2992 0.4068 0.045 Uiso 1 1 calc R . .
H21B H 0.2550 0.2365 0.4818 0.045 Uiso 1 1 calc R . .
H21C H 0.2409 0.2037 0.3713 0.045 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.038(3) . ?
Ru1 N2 2.078(3) . ?
Ru1 S2 2.2451(9) . ?
Ru1 S1 2.2843(10) . ?
Ru1 Cl2 2.4060(10) . ?
Ru1 Cl1 2.4281(9) . ?
S1 O3 1.501(3) . ?
S1 C18 1.770(4) . ?
S1 C19 1.777(4) . ?
S2 O4 1.485(3) . ?
S2 C21 1.772(4) . ?
S2 C20 1.774(4) . ?
O1 C13 1.222(4) . ?
O2 C14 1.363(4) . ?
O2 C15 1.377(5) . ?
N1 C1 1.302(4) . ?
N1 N3 1.397(4) . ?
N2 C6 1.340(5) . ?
N2 C2 1.359(5) . ?
N3 C13 1.384(4) . ?
N3 H3 0.9244 . ?
C1 C7 1.474(5) . ?
C1 C2 1.480(5) . ?
C2 C3 1.391(5) . ?
C3 C4 1.387(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.378(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.388(5) . ?
C7 C12 1.395(5) . ?
C8 C9 1.386(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.463(5) . ?
C14 C17 1.360(5) . ?
C15 C16 1.338(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.428(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

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 N2 77.81(12) . . ?
N1 Ru1 S2 90.16(8) . . ?
N2 Ru1 S2 93.19(8) . . ?
N1 Ru1 S1 97.98(8) . . ?
N2 Ru1 S1 172.14(9) . . ?
S2 Ru1 S1 93.46(3) . . ?
N1 Ru1 Cl2 171.01(9) . . ?
N2 Ru1 Cl2 94.33(9) . . ?
S2 Ru1 Cl2 94.67(4) . . ?
S1 Ru1 Cl2 89.31(4) . . ?
N1 Ru1 Cl1 85.21(8) . . ?
N2 Ru1 Cl1 83.67(8) . . ?
S2 Ru1 Cl1 174.87(3) . . ?
S1 Ru1 Cl1 89.40(3) . . ?
Cl2 Ru1 Cl1 89.62(3) . . ?
O3 S1 C18 105.8(2) . . ?
O3 S1 C19 106.8(2) . . ?
C18 S1 C19 98.0(2) . . ?
O3 S1 Ru1 115.36(12) . . ?
C18 S1 Ru1 113.45(15) . . ?
C19 S1 Ru1 115.65(16) . . ?
O4 S2 C21 105.99(19) . . ?
O4 S2 C20 107.0(2) . . ?
C21 S2 C20 99.2(2) . . ?
O4 S2 Ru1 116.42(12) . . ?
C21 S2 Ru1 110.71(14) . . ?
C20 S2 Ru1 115.71(16) . . ?
C14 O2 C15 106.0(3) . . ?
C1 N1 N3 118.1(3) . . ?
C1 N1 Ru1 117.7(2) . . ?
N3 N1 Ru1 124.1(2) . . ?
C6 N2 C2 118.8(3) . . ?
C6 N2 Ru1 127.6(3) . . ?
C2 N2 Ru1 113.1(2) . . ?
C13 N3 N1 117.8(3) . . ?
C13 N3 H3 112.9 . . ?
N1 N3 H3 104.6 . . ?
N1 C1 C7 126.2(3) . . ?
N1 C1 C2 113.6(3) . . ?
C7 C1 C2 120.0(3) . . ?
N2 C2 C3 121.6(3) . . ?
N2 C2 C1 115.4(3) . . ?
C3 C2 C1 123.0(3) . . ?
C4 C3 C2 118.9(4) . . ?
C4 C3 H3A 120.5 . . ?
C2 C3 H3A 120.5 . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 119.5(4) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
N2 C6 C5 122.1(4) . . ?
N2 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C8 C7 C12 119.5(3) . . ?
C8 C7 C1 118.7(3) . . ?
C12 C7 C1 121.6(3) . . ?
C9 C8 C7 120.0(4) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C8 120.2(4) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 120.3(4) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C7 120.2(4) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
O1 C13 N3 123.9(3) . . ?
O1 C13 C14 121.7(3) . . ?
N3 C13 C14 114.4(3) . . ?
C17 C14 O2 110.8(3) . . ?
C17 C14 C13 129.7(4) . . ?
O2 C14 C13 119.3(3) . . ?
C16 C15 O2 110.4(4) . . ?
C16 C15 H15 124.8 . . ?
O2 C15 H15 124.8 . . ?
C15 C16 C17 107.2(4) . . ?
C15 C16 H16 126.4 . . ?
C17 C16 H16 126.4 . . ?
C14 C17 C16 105.6(4) . . ?
C14 C17 H17 127.2 . . ?
C16 C17 H17 127.2 . . ?
S1 C18 H18A 109.5 . . ?
S1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
S1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S1 C19 H19A 109.5 . . ?
S1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
S1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S2 C20 H20A 109.5 . . ?
S2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
S2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
S2 C21 H21A 109.5 . . ?
S2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
S2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ru1 S1 O3 4.08(17) . . . . ?
N2 Ru1 S1 O3 61.1(7) . . . . ?
S2 Ru1 S1 O3 -86.57(15) . . . . ?
Cl2 Ru1 S1 O3 178.79(15) . . . . ?
Cl1 Ru1 S1 O3 89.17(15) . . . . ?
N1 Ru1 S1 C18 -118.2(2) . . . . ?
N2 Ru1 S1 C18 -61.1(7) . . . . ?
S2 Ru1 S1 C18 151.16(18) . . . . ?
Cl2 Ru1 S1 C18 56.52(18) . . . . ?
Cl1 Ru1 S1 C18 -33.10(18) . . . . ?
N1 Ru1 S1 C19 129.7(2) . . . . ?
N2 Ru1 S1 C19 -173.3(7) . . . . ?
S2 Ru1 S1 C19 39.0(2) . . . . ?
Cl2 Ru1 S1 C19 -55.6(2) . . . . ?
Cl1 Ru1 S1 C19 -145.2(2) . . . . ?
N1 Ru1 S2 O4 -64.82(17) . . . . ?
N2 Ru1 S2 O4 -142.62(17) . . . . ?
S1 Ru1 S2 O4 33.18(15) . . . . ?
Cl2 Ru1 S2 O4 122.77(15) . . . . ?
Cl1 Ru1 S2 O4 -90.6(4) . . . . ?
N1 Ru1 S2 C21 56.28(18) . . . . ?
N2 Ru1 S2 C21 -21.51(18) . . . . ?
S1 Ru1 S2 C21 154.29(16) . . . . ?
Cl2 Ru1 S2 C21 -116.13(16) . . . . ?
Cl1 Ru1 S2 C21 30.6(4) . . . . ?
N1 Ru1 S2 C20 168.2(2) . . . . ?
N2 Ru1 S2 C20 90.4(2) . . . . ?
S1 Ru1 S2 C20 -93.8(2) . . . . ?
Cl2 Ru1 S2 C20 -4.2(2) . . . . ?
Cl1 Ru1 S2 C20 142.4(4) . . . . ?
N2 Ru1 N1 C1 -13.5(3) . . . . ?
S2 Ru1 N1 C1 -106.7(3) . . . . ?
S1 Ru1 N1 C1 159.8(3) . . . . ?
Cl2 Ru1 N1 C1 15.9(7) . . . . ?
Cl1 Ru1 N1 C1 71.1(3) . . . . ?
N2 Ru1 N1 N3 168.7(3) . . . . ?
S2 Ru1 N1 N3 75.4(2) . . . . ?
S1 Ru1 N1 N3 -18.1(3) . . . . ?
Cl2 Ru1 N1 N3 -162.0(4) . . . . ?
Cl1 Ru1 N1 N3 -106.8(2) . . . . ?
N1 Ru1 N2 C6 -174.9(3) . . . . ?
S2 Ru1 N2 C6 -85.4(3) . . . . ?
S1 Ru1 N2 C6 126.9(6) . . . . ?
Cl2 Ru1 N2 C6 9.5(3) . . . . ?
Cl1 Ru1 N2 C6 98.7(3) . . . . ?
N1 Ru1 N2 C2 12.6(2) . . . . ?
S2 Ru1 N2 C2 102.1(2) . . . . ?
S1 Ru1 N2 C2 -45.6(8) . . . . ?
Cl2 Ru1 N2 C2 -163.0(2) . . . . ?
Cl1 Ru1 N2 C2 -73.9(2) . . . . ?
C1 N1 N3 C13 63.8(4) . . . . ?
Ru1 N1 N3 C13 -118.3(3) . . . . ?
N3 N1 C1 C7 13.4(5) . . . . ?
Ru1 N1 C1 C7 -164.6(3) . . . . ?
N3 N1 C1 C2 -170.5(3) . . . . ?
Ru1 N1 C1 C2 11.5(4) . . . . ?
C6 N2 C2 C3 -2.5(5) . . . . ?
Ru1 N2 C2 C3 170.7(3) . . . . ?
C6 N2 C2 C1 176.0(3) . . . . ?
Ru1 N2 C2 C1 -10.8(4) . . . . ?
N1 C1 C2 N2 -0.1(5) . . . . ?
C7 C1 C2 N2 176.3(3) . . . . ?
N1 C1 C2 C3 178.4(3) . . . . ?
C7 C1 C2 C3 -5.2(5) . . . . ?
N2 C2 C3 C4 2.5(6) . . . . ?
C1 C2 C3 C4 -175.9(4) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C3 C4 C5 C6 -1.8(6) . . . . ?
C2 N2 C6 C5 0.4(5) . . . . ?
Ru1 N2 C6 C5 -171.8(3) . . . . ?
C4 C5 C6 N2 1.8(6) . . . . ?
N1 C1 C7 C8 66.2(5) . . . . ?
C2 C1 C7 C8 -109.7(4) . . . . ?
N1 C1 C7 C12 -118.6(4) . . . . ?
C2 C1 C7 C12 65.5(5) . . . . ?
C12 C7 C8 C9 0.4(6) . . . . ?
C1 C7 C8 C9 175.7(4) . . . . ?
C7 C8 C9 C10 0.2(6) . . . . ?
C8 C9 C10 C11 0.0(7) . . . . ?
C9 C10 C11 C12 -0.7(6) . . . . ?
C10 C11 C12 C7 1.3(6) . . . . ?
C8 C7 C12 C11 -1.2(6) . . . . ?
C1 C7 C12 C11 -176.3(3) . . . . ?
N1 N3 C13 O1 -17.9(5) . . . . ?
N1 N3 C13 C14 162.7(3) . . . . ?
C15 O2 C14 C17 -0.1(4) . . . . ?
C15 O2 C14 C13 -176.5(3) . . . . ?
O1 C13 C14 C17 0.5(6) . . . . ?
N3 C13 C14 C17 179.9(4) . . . . ?
O1 C13 C14 O2 176.1(3) . . . . ?
N3 C13 C14 O2 -4.5(5) . . . . ?
C14 O2 C15 C16 0.1(5) . . . . ?
O2 C15 C16 C17 0.0(5) . . . . ?
O2 C14 C17 C16 0.1(4) . . . . ?
C13 C14 C17 C16 176.0(4) . . . . ?
C15 C16 C17 C14 -0.1(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.531
_refine_diff_density_min         -1.225
_refine_diff_density_rms         0.099


# SQUEEZE RESULTS (APPEND TO CIF)
# 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 0.500 -0.149 0.342 447 132 ' '
_platon_squeeze_details          
;
Solvent molecules, could not be identified as they were
disordered significantly, were SQUEEZE'd out using 
PLATON. Accordingly, the density and the formula reported in the CIF 
file and the table does not account for the solvation
Methanol and chloroform were used during reaction and
for crystallization.
;
_database_code_depnum_ccdc_archive 'CCDC 917921'
