# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2015

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

data_fv045
_database_code_depnum_ccdc_archive 'CCDC 1043526'
_audit_update_record             
;
2015-01-14 deposited with the CCDC.
2015-10-20 downloaded from the CCDC.
;
_audit_creation_date             2014-01-02
_audit_creation_method           
;
  Olex2 1.2
  (compiled 2013.04.25 svn.r2679, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C56 H73 Cl2 N2 P Ru'
_chemical_formula_sum            'C56 H73 Cl2 N2 P Ru'
_chemical_formula_weight         977.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C56 H73 N2 Cl2 P1 Ru1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.7833(3)
_cell_length_b                   32.7044(10)
_cell_length_c                   13.6983(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.821(3)
_cell_angle_gamma                90.00
_cell_volume                     4900.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4454
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      74.7090
_cell_measurement_theta_min      4.2290
_exptl_absorpt_coefficient_mu    4.186
_exptl_absorpt_correction_T_max  0.495
_exptl_absorpt_correction_T_min  0.297
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.1805
_exptl_crystal_size_mid          0.1219
_exptl_crystal_size_min          0.1072
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_unetI/netI     0.1376
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23338
_diffrn_reflns_theta_full        71.49
_diffrn_reflns_theta_max         71.49
_diffrn_reflns_theta_min         3.73
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 10.4839
_diffrn_measured_fraction_theta_full 0.9862
_diffrn_measured_fraction_theta_max 0.9862
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -84.00  -49.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6798 -161.0000   76.0000 35

#__ type_ start__ end____ width___ exp.time_
  2 omega  -67.00    5.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6798  117.0000  -45.0000 72

#__ type_ start__ end____ width___ exp.time_
  3 omega   19.00   93.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.6798 -117.0000 -132.0000 74

#__ type_ start__ end____ width___ exp.time_
  4 omega  -68.00  -43.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  117.0000  -45.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega -109.00  -84.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000 -161.0000   76.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega   89.00  140.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.1316 -161.0000   76.0000 51

#__ type_ start__ end____ width___ exp.time_
  7 omega   70.00  118.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  161.0000  105.0000 48

#__ type_ start__ end____ width___ exp.time_
  8 omega   46.00  117.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.1316 -117.0000 -132.0000 71

#__ type_ start__ end____ width___ exp.time_
  9 omega  114.00  139.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  117.0000  -45.0000 25

#__ type_ start__ end____ width___ exp.time_
 10 omega  -55.00   30.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000   45.0000  120.0000 85

#__ type_ start__ end____ width___ exp.time_
 11 omega -126.00  -80.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000  -90.0000 46

#__ type_ start__ end____ width___ exp.time_
 12 omega   33.00   91.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -30.0000   30.0000 58

#__ type_ start__ end____ width___ exp.time_
 13 omega   33.00   88.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -30.0000   90.0000 55

#__ type_ start__ end____ width___ exp.time_
 14 omega   37.00  138.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -61.0000 -150.0000 101

#__ type_ start__ end____ width___ exp.time_
 15 omega   37.00   91.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -30.0000  -30.0000 54
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1288598000
_diffrn_orient_matrix_UB_12      0.0005713000
_diffrn_orient_matrix_UB_13      0.0864737000
_diffrn_orient_matrix_UB_21      -0.0064708000
_diffrn_orient_matrix_UB_22      -0.0466255000
_diffrn_orient_matrix_UB_23      0.0131577000
_diffrn_orient_matrix_UB_31      0.0563276000
_diffrn_orient_matrix_UB_32      -0.0066785000
_diffrn_orient_matrix_UB_33      -0.0838522000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5667
_reflns_number_total             9380
_reflns_odcompleteness_completeness 98.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         9380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0189P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.1062
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C39(H39), C45(H45), C51(H51)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,
 H42B), C43(H43A,H43B), C44(H44A,H44B), C46(H46A,H46B), C47(H47A,H47B),
 C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C52(H52A,H52B), C53(H53A,H53B),
  C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C23(H23), C25(H25), C32(H32), C34(H34)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2556(4) 0.62983(16) 0.0816(3) 0.0162(10) Uani 1 1 d . . .
C2 C 0.2352(4) 0.59386(16) 0.0107(4) 0.0199(11) Uani 1 1 d . . .
H2 H 0.2619 0.5669 0.0337 0.024 Uiso 1 1 calc R . .
C3 C 0.1743(4) 0.60444(16) -0.0897(4) 0.0189(11) Uani 1 1 d . . .
C4 C 0.1439(4) 0.64814(16) -0.0939(4) 0.0176(11) Uani 1 1 d . . .
C5 C 0.0786(5) 0.67291(16) -0.1790(4) 0.0238(12) Uani 1 1 d . . .
H5 H 0.0447 0.6618 -0.2479 0.029 Uiso 1 1 calc R . .
C6 C 0.0640(5) 0.71415(16) -0.1613(4) 0.0236(12) Uani 1 1 d . . .
H6 H 0.0197 0.7314 -0.2186 0.028 Uiso 1 1 calc R . .
C7 C 0.1132(5) 0.72997(16) -0.0615(4) 0.0238(12) Uani 1 1 d . . .
H7 H 0.1028 0.7582 -0.0508 0.029 Uiso 1 1 calc R . .
C8 C 0.1789(5) 0.70517(16) 0.0253(4) 0.0232(12) Uani 1 1 d . . .
H8 H 0.2135 0.7166 0.0938 0.028 Uiso 1 1 calc R . .
C9 C 0.1925(4) 0.66394(15) 0.0092(4) 0.0164(11) Uani 1 1 d . . .
C10 C 0.1454(5) 0.57764(16) -0.1848(4) 0.0222(12) Uani 1 1 d . . .
C11 C 0.0623(5) 0.54506(16) -0.2021(4) 0.0244(12) Uani 1 1 d . . .
C12 C 0.0424(5) 0.51943(18) -0.2889(4) 0.0356(15) Uani 1 1 d . . .
H12 H -0.0159 0.4980 -0.3027 0.043 Uiso 1 1 calc R . .
C13 C 0.1057(6) 0.52469(18) -0.3546(4) 0.0394(16) Uani 1 1 d . . .
H13 H 0.0932 0.5065 -0.4118 0.047 Uiso 1 1 calc R . .
C14 C 0.1879(6) 0.55675(18) -0.3363(4) 0.0360(15) Uani 1 1 d . . .
H14 H 0.2330 0.5599 -0.3807 0.043 Uiso 1 1 calc R . .
C15 C 0.2064(5) 0.58437(17) -0.2550(4) 0.0274(13) Uani 1 1 d . . .
C16 C 0.2913(5) 0.62013(16) -0.2443(4) 0.0348(15) Uani 1 1 d . . .
H16A H 0.2439 0.6439 -0.2811 0.052 Uiso 1 1 calc R . .
H16B H 0.3515 0.6130 -0.2753 0.052 Uiso 1 1 calc R . .
H16C H 0.3337 0.6267 -0.1698 0.052 Uiso 1 1 calc R . .
C17 C 0.0003(5) 0.53670(16) -0.1277(4) 0.0297(13) Uani 1 1 d . . .
H17A H 0.0603 0.5267 -0.0610 0.045 Uiso 1 1 calc R . .
H17B H -0.0631 0.5159 -0.1577 0.045 Uiso 1 1 calc R . .
H17C H -0.0372 0.5619 -0.1152 0.045 Uiso 1 1 calc R . .
C18 C 0.2196(4) 0.62739(15) 0.3023(4) 0.0167(10) Uani 1 1 d . . .
C19 C 0.1480(4) 0.62518(19) 0.4412(4) 0.0294(13) Uani 1 1 d . . .
H19A H 0.1705 0.6479 0.4926 0.035 Uiso 1 1 calc R . .
H19B H 0.1274 0.6008 0.4740 0.035 Uiso 1 1 calc R . .
C20 C 0.0430(5) 0.63710(17) 0.3419(4) 0.0288(14) Uani 1 1 d . . .
H20A H -0.0205 0.6156 0.3200 0.035 Uiso 1 1 calc R . .
H20B H 0.0055 0.6632 0.3511 0.035 Uiso 1 1 calc R . .
C21 C 0.0277(4) 0.65228(16) 0.1608(4) 0.0176(11) Uani 1 1 d . . .
C22 C -0.0264(4) 0.62195(16) 0.0873(4) 0.0191(12) Uani 1 1 d . . .
C23 C -0.1067(4) 0.63339(17) -0.0110(4) 0.0234(12) Uani 1 1 d . . .
H23 H -0.1427 0.6128 -0.0619 0.028 Uiso 1 1 calc R . .
C24 C -0.1368(5) 0.67371(17) -0.0380(4) 0.0224(12) Uani 1 1 d . . .
C25 C -0.0831(4) 0.70320(15) 0.0379(4) 0.0194(11) Uani 1 1 d . . .
H25 H -0.1027 0.7311 0.0206 0.023 Uiso 1 1 calc R . .
C26 C -0.0016(5) 0.69353(17) 0.1387(4) 0.0234(12) Uani 1 1 d . . .
C27 C 0.0542(5) 0.72622(15) 0.2198(4) 0.0275(13) Uani 1 1 d . . .
H27A H 0.0464 0.7528 0.1848 0.041 Uiso 1 1 calc R . .
H27B H 0.1408 0.7201 0.2582 0.041 Uiso 1 1 calc R . .
H27C H 0.0116 0.7271 0.2691 0.041 Uiso 1 1 calc R . .
C28 C 0.0019(5) 0.57739(15) 0.1163(4) 0.0266(13) Uani 1 1 d . . .
H28A H -0.0523 0.5601 0.0597 0.040 Uiso 1 1 calc R . .
H28B H -0.0110 0.5716 0.1816 0.040 Uiso 1 1 calc R . .
H28C H 0.0871 0.5717 0.1264 0.040 Uiso 1 1 calc R . .
C29 C -0.2243(5) 0.68548(17) -0.1462(4) 0.0338(14) Uani 1 1 d . . .
H29A H -0.3084 0.6811 -0.1510 0.051 Uiso 1 1 calc R . .
H29B H -0.2084 0.6686 -0.1990 0.051 Uiso 1 1 calc R . .
H29C H -0.2129 0.7144 -0.1590 0.051 Uiso 1 1 calc R . .
C30 C 0.3605(5) 0.60207(16) 0.4785(4) 0.0181(11) Uani 1 1 d . . .
C31 C 0.4431(4) 0.62960(17) 0.5443(3) 0.0191(11) Uani 1 1 d . . .
C32 C 0.5461(5) 0.61472(16) 0.6237(4) 0.0241(12) Uani 1 1 d . . .
H32 H 0.6046 0.6335 0.6673 0.029 Uiso 1 1 calc R . .
C33 C 0.5661(5) 0.57318(17) 0.6411(4) 0.0216(12) Uani 1 1 d . . .
C34 C 0.4786(5) 0.54600(15) 0.5770(4) 0.0200(11) Uani 1 1 d . . .
H34 H 0.4908 0.5174 0.5888 0.024 Uiso 1 1 calc R . .
C35 C 0.3748(4) 0.55972(16) 0.4968(3) 0.0172(11) Uani 1 1 d . . .
C36 C 0.2775(5) 0.53002(15) 0.4354(4) 0.0224(12) Uani 1 1 d . . .
H36A H 0.3080 0.5020 0.4528 0.034 Uiso 1 1 calc R . .
H36B H 0.2558 0.5348 0.3600 0.034 Uiso 1 1 calc R . .
H36C H 0.2050 0.5338 0.4533 0.034 Uiso 1 1 calc R . .
C37 C 0.4209(5) 0.67544(15) 0.5353(4) 0.0289(13) Uani 1 1 d . . .
H37A H 0.3778 0.6837 0.5810 0.043 Uiso 1 1 calc R . .
H37B H 0.3711 0.6824 0.4622 0.043 Uiso 1 1 calc R . .
H37C H 0.4994 0.6898 0.5566 0.043 Uiso 1 1 calc R . .
C38 C 0.6796(5) 0.55763(16) 0.7268(4) 0.0307(13) Uani 1 1 d . . .
H38A H 0.7473 0.5573 0.7017 0.046 Uiso 1 1 calc R . .
H38B H 0.6652 0.5298 0.7464 0.046 Uiso 1 1 calc R . .
H38C H 0.7003 0.5756 0.7883 0.046 Uiso 1 1 calc R . .
C39 C 0.6725(4) 0.62632(16) 0.3377(3) 0.0210(11) Uani 1 1 d . . .
H39 H 0.7488 0.6250 0.3220 0.025 Uiso 1 1 calc R . .
C40 C 0.6900(5) 0.66242(16) 0.4129(4) 0.0233(12) Uani 1 1 d . . .
H40A H 0.6888 0.6884 0.3753 0.028 Uiso 1 1 calc R . .
H40B H 0.6225 0.6631 0.4394 0.028 Uiso 1 1 calc R . .
C41 C 0.8122(5) 0.65794(16) 0.5050(4) 0.0269(13) Uani 1 1 d . . .
H41A H 0.8793 0.6607 0.4784 0.032 Uiso 1 1 calc R . .
H41B H 0.8205 0.6804 0.5556 0.032 Uiso 1 1 calc R . .
C42 C 0.8258(5) 0.61735(16) 0.5623(4) 0.0343(15) Uani 1 1 d . . .
H42A H 0.9109 0.6144 0.6129 0.041 Uiso 1 1 calc R . .
H42B H 0.7712 0.6170 0.6025 0.041 Uiso 1 1 calc R . .
C43 C 0.7944(5) 0.58167(16) 0.4863(4) 0.0310(14) Uani 1 1 d . . .
H43A H 0.7941 0.5562 0.5253 0.037 Uiso 1 1 calc R . .
H43B H 0.8585 0.5790 0.4562 0.037 Uiso 1 1 calc R . .
C44 C 0.6695(5) 0.58664(15) 0.3965(4) 0.0228(12) Uani 1 1 d . . .
H44A H 0.6533 0.5630 0.3480 0.027 Uiso 1 1 calc R . .
H44B H 0.6039 0.5880 0.4251 0.027 Uiso 1 1 calc R . .
C45 C 0.5765(4) 0.68151(15) 0.1611(4) 0.0181(11) Uani 1 1 d . . .
H45 H 0.5596 0.7017 0.2088 0.022 Uiso 1 1 calc R . .
C46 C 0.4889(5) 0.69431(16) 0.0499(4) 0.0268(13) Uani 1 1 d . . .
H46A H 0.5097 0.6790 -0.0036 0.032 Uiso 1 1 calc R . .
H46B H 0.4038 0.6874 0.0409 0.032 Uiso 1 1 calc R . .
C47 C 0.4987(5) 0.74011(16) 0.0334(4) 0.0288(13) Uani 1 1 d . . .
H47A H 0.4717 0.7555 0.0832 0.035 Uiso 1 1 calc R . .
H47B H 0.4444 0.7476 -0.0389 0.035 Uiso 1 1 calc R . .
C48 C 0.6306(5) 0.75176(17) 0.0508(5) 0.0331(14) Uani 1 1 d . . .
H48A H 0.6532 0.7394 -0.0054 0.040 Uiso 1 1 calc R . .
H48B H 0.6365 0.7818 0.0460 0.040 Uiso 1 1 calc R . .
C49 C 0.7205(5) 0.73738(16) 0.1577(4) 0.0315(14) Uani 1 1 d . . .
H49A H 0.7042 0.7522 0.2141 0.038 Uiso 1 1 calc R . .
H49B H 0.8049 0.7439 0.1638 0.038 Uiso 1 1 calc R . .
C50 C 0.7094(5) 0.69095(16) 0.1723(4) 0.0245(12) Uani 1 1 d . . .
H50A H 0.7669 0.6824 0.2427 0.029 Uiso 1 1 calc R . .
H50B H 0.7298 0.6757 0.1185 0.029 Uiso 1 1 calc R . .
C51 C 0.5775(4) 0.58907(15) 0.1321(4) 0.0192(11) Uani 1 1 d . . .
H51 H 0.5320 0.5650 0.1441 0.023 Uiso 1 1 calc R . .
C52 C 0.5239(5) 0.59610(16) 0.0130(4) 0.0238(12) Uani 1 1 d . . .
H52A H 0.4391 0.6063 -0.0080 0.029 Uiso 1 1 calc R . .
H52B H 0.5726 0.6172 -0.0058 0.029 Uiso 1 1 calc R . .
C53 C 0.5241(5) 0.55670(16) -0.0464(4) 0.0271(13) Uani 1 1 d . . .
H53A H 0.4706 0.5363 -0.0316 0.033 Uiso 1 1 calc R . .
H53B H 0.4911 0.5622 -0.1230 0.033 Uiso 1 1 calc R . .
C54 C 0.6523(5) 0.53959(16) -0.0142(4) 0.0268(13) Uani 1 1 d . . .
H54A H 0.6489 0.5127 -0.0484 0.032 Uiso 1 1 calc R . .
H54B H 0.7024 0.5582 -0.0389 0.032 Uiso 1 1 calc R . .
C55 C 0.7124(5) 0.53456(16) 0.1038(4) 0.0260(13) Uani 1 1 d . . .
H55A H 0.7982 0.5257 0.1218 0.031 Uiso 1 1 calc R . .
H55B H 0.6694 0.5128 0.1269 0.031 Uiso 1 1 calc R . .
C56 C 0.7107(5) 0.57418(15) 0.1630(4) 0.0236(12) Uani 1 1 d . . .
H56A H 0.7598 0.5954 0.1452 0.028 Uiso 1 1 calc R . .
H56B H 0.7471 0.5692 0.2398 0.028 Uiso 1 1 calc R . .
Cl1 Cl 0.37105(11) 0.69907(4) 0.27209(9) 0.0227(3) Uani 1 1 d . . .
Cl2 Cl 0.36193(11) 0.55527(4) 0.23395(9) 0.0205(3) Uani 1 1 d . . .
N1 N 0.1036(4) 0.64143(12) 0.2654(3) 0.0173(10) Uani 1 1 d . . .
N2 N 0.2475(4) 0.61626(13) 0.4034(3) 0.0216(10) Uani 1 1 d . . .
P1 P 0.54475(11) 0.63126(4) 0.20791(9) 0.0179(3) Uani 1 1 d . . .
Ru1 Ru 0.34745(3) 0.628333(12) 0.22655(3) 0.01593(9) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.487(7) . ?
C1 C9 1.494(6) . ?
C1 Ru1 1.875(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.340(6) . ?
C3 C4 1.469(6) . ?
C3 C10 1.500(7) . ?
C4 C5 1.393(6) . ?
C4 C9 1.410(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.372(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.410(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(6) . ?
C10 C11 1.406(7) . ?
C10 C15 1.415(7) . ?
C11 C12 1.401(7) . ?
C11 C17 1.485(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(7) . ?
C15 C16 1.511(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N1 1.350(6) . ?
C18 N2 1.348(5) . ?
C18 Ru1 2.124(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.510(7) . ?
C19 N2 1.476(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 N1 1.477(5) . ?
C21 C22 1.387(7) . ?
C21 C26 1.398(7) . ?
C21 N1 1.424(6) . ?
C22 C23 1.379(7) . ?
C22 C28 1.515(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(7) . ?
C24 C25 1.387(7) . ?
C24 C29 1.507(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(7) . ?
C26 C27 1.506(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.385(7) . ?
C30 C35 1.407(7) . ?
C30 N2 1.424(6) . ?
C31 C32 1.382(7) . ?
C31 C37 1.519(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(7) . ?
C33 C34 1.397(7) . ?
C33 C38 1.503(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(6) . ?
C35 C36 1.500(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.530(6) . ?
C39 C44 1.534(6) . ?
C39 P1 1.861(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.528(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.520(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.515(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.536(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45 1.0000 . ?
C45 C46 1.547(7) . ?
C45 C50 1.547(6) . ?
C45 P1 1.852(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.525(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.531(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.528(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.544(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51 1.0000 . ?
C51 C52 1.532(6) . ?
C51 C56 1.544(6) . ?
C51 P1 1.852(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.525(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.514(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.513(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.533(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
Cl1 Ru1 2.3853(13) . ?
Cl2 Ru1 2.3951(13) . ?
P1 Ru1 2.4332(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C9 103.7(4) . . ?
C2 C1 Ru1 124.1(4) . . ?
C9 C1 Ru1 132.2(4) . . ?
C1 C2 H2 124.4 . . ?
C3 C2 C1 111.2(5) . . ?
C3 C2 H2 124.4 . . ?
C2 C3 C4 108.7(4) . . ?
C2 C3 C10 127.1(5) . . ?
C4 C3 C10 124.1(4) . . ?
C5 C4 C3 130.4(5) . . ?
C5 C4 C9 121.2(5) . . ?
C9 C4 C3 108.4(4) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.9(5) . . ?
C6 C5 H5 120.6 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.3(5) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.3(5) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.1(5) . . ?
C9 C8 H8 120.5 . . ?
C4 C9 C1 107.9(4) . . ?
C8 C9 C1 132.8(5) . . ?
C8 C9 C4 119.2(5) . . ?
C11 C10 C3 120.6(4) . . ?
C11 C10 C15 120.0(5) . . ?
C15 C10 C3 119.3(5) . . ?
C10 C11 C17 120.9(5) . . ?
C12 C11 C10 118.9(5) . . ?
C12 C11 C17 120.2(5) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.3(6) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.3(5) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.9(5) . . ?
C15 C14 H14 119.1 . . ?
C10 C15 C16 122.7(5) . . ?
C14 C15 C10 118.5(5) . . ?
C14 C15 C16 118.8(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 Ru1 128.0(3) . . ?
N2 C18 N1 107.6(4) . . ?
N2 C18 Ru1 124.0(3) . . ?
H19A C19 H19B 109.1 . . ?
C20 C19 H19A 111.1 . . ?
C20 C19 H19B 111.1 . . ?
N2 C19 H19A 111.1 . . ?
N2 C19 H19B 111.1 . . ?
N2 C19 C20 103.1(4) . . ?
C19 C20 H20A 111.3 . . ?
C19 C20 H20B 111.3 . . ?
H20A C20 H20B 109.2 . . ?
N1 C20 C19 102.3(4) . . ?
N1 C20 H20A 111.3 . . ?
N1 C20 H20B 111.3 . . ?
C22 C21 C26 121.5(5) . . ?
C22 C21 N1 119.9(5) . . ?
C26 C21 N1 118.1(5) . . ?
C21 C22 C28 120.1(5) . . ?
C23 C22 C21 118.5(5) . . ?
C23 C22 C28 121.4(5) . . ?
C22 C23 H23 118.8 . . ?
C22 C23 C24 122.4(5) . . ?
C24 C23 H23 118.8 . . ?
C23 C24 C25 117.6(5) . . ?
C23 C24 C29 121.4(5) . . ?
C25 C24 C29 121.0(5) . . ?
C24 C25 H25 118.7 . . ?
C24 C25 C26 122.6(5) . . ?
C26 C25 H25 118.7 . . ?
C21 C26 C27 121.4(5) . . ?
C25 C26 C21 117.2(5) . . ?
C25 C26 C27 121.4(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 121.0(5) . . ?
C31 C30 N2 120.0(5) . . ?
C35 C30 N2 117.9(5) . . ?
C30 C31 C37 122.0(5) . . ?
C32 C31 C30 118.8(5) . . ?
C32 C31 C37 119.1(5) . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.6(5) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 C34 118.5(5) . . ?
C32 C33 C38 120.8(5) . . ?
C34 C33 C38 120.7(5) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.5(5) . . ?
C35 C34 H34 119.3 . . ?
C30 C35 C36 121.4(4) . . ?
C34 C35 C30 118.3(5) . . ?
C34 C35 C36 120.2(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 H39 105.8 . . ?
C40 C39 C44 108.8(4) . . ?
C40 C39 P1 115.8(4) . . ?
C44 C39 H39 105.8 . . ?
C44 C39 P1 114.0(3) . . ?
P1 C39 H39 105.8 . . ?
C39 C40 H40A 109.8 . . ?
C39 C40 H40B 109.8 . . ?
H40A C40 H40B 108.2 . . ?
C41 C40 C39 109.4(4) . . ?
C41 C40 H40A 109.8 . . ?
C41 C40 H40B 109.8 . . ?
C40 C41 H41A 108.9 . . ?
C40 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
C42 C41 C40 113.3(4) . . ?
C42 C41 H41A 108.9 . . ?
C42 C41 H41B 108.9 . . ?
C41 C42 H42A 109.3 . . ?
C41 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 C41 111.5(4) . . ?
C43 C42 H42A 109.3 . . ?
C43 C42 H42B 109.3 . . ?
C42 C43 H43A 109.1 . . ?
C42 C43 H43B 109.1 . . ?
C42 C43 C44 112.6(5) . . ?
H43A C43 H43B 107.8 . . ?
C44 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
C39 C44 C43 108.0(4) . . ?
C39 C44 H44A 110.1 . . ?
C39 C44 H44B 110.1 . . ?
C43 C44 H44A 110.1 . . ?
C43 C44 H44B 110.1 . . ?
H44A C44 H44B 108.4 . . ?
C46 C45 H45 104.1 . . ?
C46 C45 C50 108.9(4) . . ?
C46 C45 P1 115.8(4) . . ?
C50 C45 H45 104.1 . . ?
C50 C45 P1 118.0(4) . . ?
P1 C45 H45 104.1 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C47 C46 C45 110.6(4) . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C46 C47 H47A 109.6 . . ?
C46 C47 H47B 109.6 . . ?
C46 C47 C48 110.5(4) . . ?
H47A C47 H47B 108.1 . . ?
C48 C47 H47A 109.6 . . ?
C48 C47 H47B 109.6 . . ?
C47 C48 H48A 109.2 . . ?
C47 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C49 C48 C47 112.0(4) . . ?
C49 C48 H48A 109.2 . . ?
C49 C48 H48B 109.2 . . ?
C48 C49 H49A 109.3 . . ?
C48 C49 H49B 109.3 . . ?
C48 C49 C50 111.4(5) . . ?
H49A C49 H49B 108.0 . . ?
C50 C49 H49A 109.3 . . ?
C50 C49 H49B 109.3 . . ?
C45 C50 H50A 110.0 . . ?
C45 C50 H50B 110.0 . . ?
C49 C50 C45 108.3(4) . . ?
C49 C50 H50A 110.0 . . ?
C49 C50 H50B 110.0 . . ?
H50A C50 H50B 108.4 . . ?
C52 C51 H51 105.0 . . ?
C52 C51 C56 108.3(4) . . ?
C52 C51 P1 113.3(3) . . ?
C56 C51 H51 105.0 . . ?
C56 C51 P1 118.9(4) . . ?
P1 C51 H51 105.0 . . ?
C51 C52 H52A 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C53 C52 C51 111.1(4) . . ?
C53 C52 H52A 109.4 . . ?
C53 C52 H52B 109.4 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
C54 C53 C52 110.9(4) . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C53 C54 H54A 109.3 . . ?
C53 C54 H54B 109.3 . . ?
H54A C54 H54B 107.9 . . ?
C55 C54 C53 111.8(4) . . ?
C55 C54 H54A 109.3 . . ?
C55 C54 H54B 109.3 . . ?
C54 C55 H55A 109.1 . . ?
C54 C55 H55B 109.1 . . ?
C54 C55 C56 112.4(4) . . ?
H55A C55 H55B 107.9 . . ?
C56 C55 H55A 109.1 . . ?
C56 C55 H55B 109.1 . . ?
C51 C56 H56A 109.8 . . ?
C51 C56 H56B 109.8 . . ?
C55 C56 C51 109.5(4) . . ?
C55 C56 H56A 109.8 . . ?
C55 C56 H56B 109.8 . . ?
H56A C56 H56B 108.2 . . ?
C18 N1 C20 113.0(4) . . ?
C18 N1 C21 129.2(4) . . ?
C21 N1 C20 116.7(4) . . ?
C18 N2 C19 112.6(4) . . ?
C18 N2 C30 129.4(4) . . ?
C30 N2 C19 117.5(4) . . ?
C39 P1 Ru1 111.19(15) . . ?
C45 P1 C39 102.2(2) . . ?
C45 P1 Ru1 113.27(16) . . ?
C51 P1 C39 102.0(2) . . ?
C51 P1 C45 110.8(2) . . ?
C51 P1 Ru1 115.86(17) . . ?
C1 Ru1 C18 106.44(18) . . ?
C1 Ru1 Cl1 102.52(16) . . ?
C1 Ru1 Cl2 94.30(16) . . ?
C1 Ru1 P1 94.91(13) . . ?
C18 Ru1 Cl1 85.48(14) . . ?
C18 Ru1 Cl2 90.98(14) . . ?
C18 Ru1 P1 158.56(13) . . ?
Cl1 Ru1 Cl2 163.14(5) . . ?
Cl1 Ru1 P1 88.06(5) . . ?
Cl2 Ru1 P1 89.30(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
C1 C2 C3 C4 -2.6(6) . . . . ?
C1 C2 C3 C10 174.7(4) . . . . ?
C2 C1 C9 C4 -1.4(5) . . . . ?
C2 C1 C9 C8 -178.9(5) . . . . ?
C2 C1 Ru1 C18 -102.9(4) . . . . ?
C2 C1 Ru1 Cl1 168.2(3) . . . . ?
C2 C1 Ru1 Cl2 -10.6(4) . . . . ?
C2 C1 Ru1 P1 79.1(4) . . . . ?
C2 C3 C4 C5 -177.9(5) . . . . ?
C2 C3 C4 C9 1.6(5) . . . . ?
C2 C3 C10 C11 68.1(7) . . . . ?
C2 C3 C10 C15 -109.2(6) . . . . ?
C3 C4 C5 C6 -179.2(5) . . . . ?
C3 C4 C9 C1 0.0(5) . . . . ?
C3 C4 C9 C8 177.9(4) . . . . ?
C3 C10 C11 C12 -176.8(5) . . . . ?
C3 C10 C11 C17 0.7(8) . . . . ?
C3 C10 C15 C14 173.4(5) . . . . ?
C3 C10 C15 C16 -6.0(8) . . . . ?
C4 C3 C10 C11 -115.0(6) . . . . ?
C4 C3 C10 C15 67.7(7) . . . . ?
C4 C5 C6 C7 0.0(7) . . . . ?
C5 C4 C9 C1 179.5(4) . . . . ?
C5 C4 C9 C8 -2.5(7) . . . . ?
C5 C6 C7 C8 -0.3(8) . . . . ?
C6 C7 C8 C9 -0.8(7) . . . . ?
C7 C8 C9 C1 179.5(5) . . . . ?
C7 C8 C9 C4 2.2(7) . . . . ?
C9 C1 C2 C3 2.5(5) . . . . ?
C9 C1 Ru1 C18 80.0(4) . . . . ?
C9 C1 Ru1 Cl1 -8.9(4) . . . . ?
C9 C1 Ru1 Cl2 172.3(4) . . . . ?
C9 C1 Ru1 P1 -98.0(4) . . . . ?
C9 C4 C5 C6 1.4(7) . . . . ?
C10 C3 C4 C5 4.7(8) . . . . ?
C10 C3 C4 C9 -175.8(4) . . . . ?
C10 C11 C12 C13 2.5(8) . . . . ?
C11 C10 C15 C14 -4.0(8) . . . . ?
C11 C10 C15 C16 176.6(5) . . . . ?
C11 C12 C13 C14 -2.0(9) . . . . ?
C12 C13 C14 C15 -1.5(9) . . . . ?
C13 C14 C15 C10 4.5(9) . . . . ?
C13 C14 C15 C16 -176.0(5) . . . . ?
C15 C10 C11 C12 0.6(8) . . . . ?
C15 C10 C11 C17 178.1(5) . . . . ?
C17 C11 C12 C13 -175.1(5) . . . . ?
C19 C20 N1 C18 10.2(6) . . . . ?
C19 C20 N1 C21 179.2(4) . . . . ?
C20 C19 N2 C18 9.6(6) . . . . ?
C20 C19 N2 C30 -177.3(5) . . . . ?
C21 C22 C23 C24 -1.3(7) . . . . ?
C22 C21 C26 C25 -3.1(7) . . . . ?
C22 C21 C26 C27 178.0(4) . . . . ?
C22 C21 N1 C18 76.4(7) . . . . ?
C22 C21 N1 C20 -90.6(5) . . . . ?
C22 C23 C24 C25 -0.1(7) . . . . ?
C22 C23 C24 C29 179.6(4) . . . . ?
C23 C24 C25 C26 -0.1(7) . . . . ?
C24 C25 C26 C21 1.7(7) . . . . ?
C24 C25 C26 C27 -179.4(4) . . . . ?
C26 C21 C22 C23 2.9(7) . . . . ?
C26 C21 C22 C28 -176.3(4) . . . . ?
C26 C21 N1 C18 -111.2(6) . . . . ?
C26 C21 N1 C20 81.9(6) . . . . ?
C28 C22 C23 C24 177.9(4) . . . . ?
C29 C24 C25 C26 -179.9(5) . . . . ?
C30 C31 C32 C33 -2.4(7) . . . . ?
C31 C30 C35 C34 -5.2(7) . . . . ?
C31 C30 C35 C36 171.5(4) . . . . ?
C31 C30 N2 C18 91.6(6) . . . . ?
C31 C30 N2 C19 -80.2(6) . . . . ?
C31 C32 C33 C34 -0.7(7) . . . . ?
C31 C32 C33 C38 179.1(4) . . . . ?
C32 C33 C34 C35 0.9(7) . . . . ?
C33 C34 C35 C30 2.0(7) . . . . ?
C33 C34 C35 C36 -174.7(4) . . . . ?
C35 C30 C31 C32 5.4(7) . . . . ?
C35 C30 C31 C37 -171.6(4) . . . . ?
C35 C30 N2 C18 -100.1(6) . . . . ?
C35 C30 N2 C19 88.1(5) . . . . ?
C37 C31 C32 C33 174.7(4) . . . . ?
C38 C33 C34 C35 -178.9(4) . . . . ?
C39 C40 C41 C42 -55.1(6) . . . . ?
C39 P1 Ru1 C1 -175.5(2) . . . . ?
C39 P1 Ru1 C18 9.7(4) . . . . ?
C39 P1 Ru1 Cl1 82.12(19) . . . . ?
C39 P1 Ru1 Cl2 -81.22(19) . . . . ?
C40 C39 C44 C43 -63.1(5) . . . . ?
C40 C39 P1 C45 52.3(4) . . . . ?
C40 C39 P1 C51 167.1(3) . . . . ?
C40 C39 P1 Ru1 -68.9(4) . . . . ?
C40 C41 C42 C43 49.7(6) . . . . ?
C41 C42 C43 C44 -51.6(6) . . . . ?
C42 C43 C44 C39 58.6(6) . . . . ?
C44 C39 C40 C41 61.7(5) . . . . ?
C44 C39 P1 C45 179.7(3) . . . . ?
C44 C39 P1 C51 -65.5(4) . . . . ?
C44 C39 P1 Ru1 58.6(4) . . . . ?
C45 C46 C47 C48 57.1(6) . . . . ?
C45 P1 Ru1 C1 70.0(2) . . . . ?
C45 P1 Ru1 C18 -104.8(4) . . . . ?
C45 P1 Ru1 Cl1 -32.36(18) . . . . ?
C45 P1 Ru1 Cl2 164.29(18) . . . . ?
C46 C45 C50 C49 60.8(5) . . . . ?
C46 C45 P1 C39 176.9(4) . . . . ?
C46 C45 P1 C51 68.9(4) . . . . ?
C46 C45 P1 Ru1 -63.3(4) . . . . ?
C46 C47 C48 C49 -54.0(6) . . . . ?
C47 C48 C49 C50 55.3(6) . . . . ?
C48 C49 C50 C45 -58.3(5) . . . . ?
C50 C45 C46 C47 -61.4(5) . . . . ?
C50 C45 P1 C39 45.3(4) . . . . ?
C50 C45 P1 C51 -62.8(4) . . . . ?
C50 C45 P1 Ru1 165.0(3) . . . . ?
C51 C52 C53 C54 -57.7(6) . . . . ?
C51 P1 Ru1 C1 -59.7(2) . . . . ?
C51 P1 Ru1 C18 125.5(4) . . . . ?
C51 P1 Ru1 Cl1 -162.06(18) . . . . ?
C51 P1 Ru1 Cl2 34.59(18) . . . . ?
C52 C51 C56 C55 -59.0(5) . . . . ?
C52 C51 P1 C39 -155.1(4) . . . . ?
C52 C51 P1 C45 -46.9(4) . . . . ?
C52 C51 P1 Ru1 84.0(4) . . . . ?
C52 C53 C54 C55 53.4(6) . . . . ?
C53 C54 C55 C56 -53.8(6) . . . . ?
C54 C55 C56 C51 56.7(6) . . . . ?
C56 C51 C52 C53 60.5(5) . . . . ?
C56 C51 P1 C39 -26.1(4) . . . . ?
C56 C51 P1 C45 82.1(4) . . . . ?
C56 C51 P1 Ru1 -147.0(3) . . . . ?
N1 C18 N2 C19 -3.5(6) . . . . ?
N1 C18 N2 C30 -175.6(5) . . . . ?
N1 C18 Ru1 C1 -25.0(5) . . . . ?
N1 C18 Ru1 Cl1 76.7(4) . . . . ?
N1 C18 Ru1 Cl2 -119.8(4) . . . . ?
N1 C18 Ru1 P1 149.6(3) . . . . ?
N1 C21 C22 C23 175.1(4) . . . . ?
N1 C21 C22 C28 -4.1(6) . . . . ?
N1 C21 C26 C25 -175.4(4) . . . . ?
N1 C21 C26 C27 5.6(7) . . . . ?
N2 C18 N1 C20 -4.6(6) . . . . ?
N2 C18 N1 C21 -172.0(5) . . . . ?
N2 C18 Ru1 C1 162.9(4) . . . . ?
N2 C18 Ru1 Cl1 -95.4(4) . . . . ?
N2 C18 Ru1 Cl2 68.1(4) . . . . ?
N2 C18 Ru1 P1 -22.5(7) . . . . ?
N2 C19 C20 N1 -11.0(6) . . . . ?
N2 C30 C31 C32 173.3(4) . . . . ?
N2 C30 C31 C37 -3.7(7) . . . . ?
N2 C30 C35 C34 -173.4(4) . . . . ?
N2 C30 C35 C36 3.3(6) . . . . ?
P1 C39 C40 C41 -168.4(3) . . . . ?
P1 C39 C44 C43 165.9(3) . . . . ?
P1 C45 C46 C47 162.8(3) . . . . ?
P1 C45 C50 C49 -164.6(3) . . . . ?
P1 C51 C52 C53 -165.3(3) . . . . ?
P1 C51 C56 C55 169.7(3) . . . . ?
Ru1 C1 C2 C3 -175.3(3) . . . . ?
Ru1 C1 C9 C4 176.1(3) . . . . ?
Ru1 C1 C9 C8 -1.4(8) . . . . ?
Ru1 C18 N1 C20 -177.7(4) . . . . ?
Ru1 C18 N1 C21 14.9(8) . . . . ?
Ru1 C18 N2 C19 170.0(4) . . . . ?
Ru1 C18 N2 C30 -2.1(8) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5 5 8 0.0493 -4.9969 4.9974 8.0030 0.0510 -0.0954 -0.9859
-2 -17 5 0.0484 -2.0115 -17.0043 5.0000 0.1635 0.8716 -0.4190
3 -19 -3 0.0577 2.9872 -19.0015 -3.0026 0.1144 0.8271 0.5469
5 -10 -7 0.0679 4.9933 -9.9988 -7.0030 0.0321 0.3417 0.9352
4 9 -8 0.0646 4.0064 9.0047 -8.0019 -0.1705 -0.5511 0.8365
-5 8 7 0.0505 -4.9945 7.9986 7.0027 -0.0335 -0.2485 -0.9219
0 -20 2 0.0508 -0.0135 -20.0036 1.9988 0.1597 0.9591 -0.0348
5 -14 -5 0.0673 4.9898 -14.0010 -5.0021 0.2024 0.5547 0.7940
-3 20 2 0.0535 -2.9862 20.0025 2.0020 -0.2002 -0.8870 -0.4697
1 18 -5 0.0591 1.0128 18.0053 -5.0005 -0.2916 -0.9119 0.3561
-2 -20 3 0.0525 -2.0125 -20.0027 2.9983 -0.0115 0.9851 -0.2312
3 -17 -5 0.0579 2.9894 -16.9995 -5.0037 -0.0572 0.7074 0.7015
-2 20 2 0.0572 -1.9869 20.0016 2.0027 -0.0714 -0.8934 -0.4134
0 21 -1 0.0592 0.0136 21.0027 -0.9980 -0.0725 -0.9925 -0.0558
3 18 -5 0.0594 3.0114 18.0035 -4.9993 -0.0340 -0.9247 0.4686
5 3 -8 0.0664 5.0019 3.0032 -8.0020 -0.0457 -0.2777 0.9327
-1 21 1 0.0555 -0.9865 21.0018 1.0027 -0.0284 -0.9596 -0.2799
-5 -9 8 0.0486 -5.0056 -9.0038 8.0012 0.0417 0.5575 -0.8927
-2 -20 2 0.0561 -2.0120 -20.0018 1.9976 -0.0980 0.9719 -0.1472
-1 -21 -1 0.0596 -1.0120 -21.0000 -1.0040 -0.2292 0.9725 0.1674
-4 -15 5 0.0650 -4.0088 -15.0024 4.9990 -0.0929 0.7912 -0.5448
1 21 1 0.0663 1.0120 21.0000 1.0040 0.2292 -0.9725 -0.1674
5 13 -6 0.0580 5.0072 13.0023 -5.9993 0.1339 -0.7176 0.6983
-5 -14 4 0.0577 -5.0070 -14.0005 3.9978 -0.3075 0.7378 -0.5238
1 -17 -5 0.0628 0.9909 -16.9977 -5.0050 -0.3148 0.7203 0.5890
3 19 -1 0.0643 3.0102 18.9999 -0.9964 0.3126 -0.9185 0.1262
6 13 -5 0.0594 6.0060 13.0004 -4.9980 0.3492 -0.7108 0.6706
2 20 1 0.0661 2.0106 19.9990 1.0045 0.3574 -0.9323 -0.1045
-7 -11 4 0.0561 -7.0036 -10.9985 3.9969 -0.5631 0.6107 -0.6562
0 -14 -6 0.0709 -0.0061 -13.9956 -6.0060 -0.5281 0.5736 0.5967
4 16 2 0.0674 4.0062 15.9960 2.0060 0.6988 -0.7453 -0.0494
7 8 -5 0.0607 7.0022 7.9991 -4.9980 0.4747 -0.4840 0.7601
5 11 2 0.0803 5.0023 10.9947 2.0060 0.8243 -0.5186 0.0401
-5 -11 -3 0.0820 -5.0019 -10.9937 -3.0067 -0.9108 0.5054 0.0438
0 10 7 0.0662 0.0031 9.9944 7.0061 0.6120 -0.3738 -0.6541
8 -3 -3 0.0662 7.9936 -3.0046 -2.9974 0.7691 0.0489 0.7217
4 -1 5 0.0765 3.9942 -1.0083 5.0059 0.9470 0.0870 -0.1880
-7 3 5 0.0559 -6.9953 3.0018 4.9994 -0.4674 -0.0289 -0.8333
1 -2 -9 0.0820 1.0021 -1.9927 -9.0059 -0.6508 -0.0321 0.8249
-1 11 -7 0.0741 -0.9892 11.0083 -7.0041 -0.7268 -0.5990 0.4581
0 17 -5 0.0545 0.0130 17.0061 -5.0013 -0.4211 -0.8588 0.3065
-2 19 -2 0.0494 -1.9857 19.0053 -2.0002 -0.4180 -0.8996 -0.0711
1 21 0 0.0543 1.0124 21.0009 0.0033 0.1427 -0.9857 -0.0835

####################################################################### 
# 
# 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_fv039
_database_code_depnum_ccdc_archive 'CCDC 1414653'
_audit_update_record             
;
2015-07-23 deposited with the CCDC.
2015-10-20 downloaded from the CCDC.
;
_audit_creation_date             2014-01-04
_audit_creation_method           
;
  Olex2 1.2
  (compiled 2013.04.25 svn.r2679, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C54 H68 Cl2 F N2 P Ru, C7 H8'
_chemical_formula_sum            'C61 H76 Cl2 F N2 P Ru'
_chemical_formula_weight         1059.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H10 N2 F1 Cl2 Ru1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   18.3485(7)
_cell_length_b                   16.9164(7)
_cell_length_c                   17.4629(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.428(4)
_cell_angle_gamma                90.00
_cell_volume                     5330.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.7150
_cell_measurement_theta_min      3.6500
_exptl_absorpt_coefficient_mu    3.920
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.056
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.0906
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26706
_diffrn_reflns_theta_full        70.07
_diffrn_reflns_theta_max         70.07
_diffrn_reflns_theta_min         3.58
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 10.4839
_diffrn_measured_fraction_theta_full 0.9953
_diffrn_measured_fraction_theta_max 0.9953
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -91.00  -64.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000 -142.0000   -7.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega  -96.00  -17.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  128.0000 -163.0000 79

#__ type_ start__ end____ width___ exp.time_
  3 omega -112.00  -63.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000 -142.0000  -49.0000 49

#__ type_ start__ end____ width___ exp.time_
  4 omega   46.00  119.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.1316 -142.0000  130.0000 73

#__ type_ start__ end____ width___ exp.time_
  5 omega   47.00   96.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.1316 -142.0000  173.0000 49

#__ type_ start__ end____ width___ exp.time_
  6 omega  114.00  141.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  142.0000    7.0000 27

#__ type_ start__ end____ width___ exp.time_
  7 omega   93.00  124.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  128.0000   58.0000 31

#__ type_ start__ end____ width___ exp.time_
  8 omega -114.00  -84.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6798  -57.0000   60.0000 30

#__ type_ start__ end____ width___ exp.time_
  9 omega  -68.00  -14.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6798  -57.0000   60.0000 54

#__ type_ start__ end____ width___ exp.time_
 10 omega -126.00 -101.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 11 omega -109.00  -80.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000 -120.0000 29

#__ type_ start__ end____ width___ exp.time_
 12 omega -119.00  -80.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000  120.0000 39

#__ type_ start__ end____ width___ exp.time_
 13 omega   48.00   77.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -30.0000  -30.0000 29

#__ type_ start__ end____ width___ exp.time_
 14 omega   36.00   63.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -30.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
 15 omega   81.00  109.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -94.0000  -90.0000 28

#__ type_ start__ end____ width___ exp.time_
 16 omega   81.00  177.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.1316   30.0000 -120.0000 96

#__ type_ start__ end____ width___ exp.time_
 17 omega   26.00  109.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -94.0000  -30.0000 83

#__ type_ start__ end____ width___ exp.time_
 18 omega   38.00   99.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -45.0000  -60.0000 61

#__ type_ start__ end____ width___ exp.time_
 19 omega   34.00   60.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -30.0000   60.0000 26
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0041189000
_diffrn_orient_matrix_UB_12      -0.0849832000
_diffrn_orient_matrix_UB_13      -0.0323473000
_diffrn_orient_matrix_UB_21      -0.0017873000
_diffrn_orient_matrix_UB_22      -0.0324984000
_diffrn_orient_matrix_UB_23      0.0820350000
_diffrn_orient_matrix_UB_31      -0.0852122000
_diffrn_orient_matrix_UB_32      0.0048988000
_diffrn_orient_matrix_UB_33      -0.0166353000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6286
_reflns_number_total             10093
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         10093
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0586
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0753P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1688
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C55A-C56A = C56A-C57A = C57A-C58A = C58A-C59A = C59A-C60A = C60A-C55A
 1.39 with sigma of 0.01
 C55B-C56B = C56B-C57B = C57B-C58B = C58B-C59B = C59B-C60B = C60B-C55B
 1.39 with sigma of 0.01
 C61A-C55A
 1.5 with sigma of 0.01
 C61B-C55B
 1.5 with sigma of 0.01
 C55A-C57A = C56A-C58A = C57A-C59A = C58A-C60A = C59A-C55A
 2.4 with sigma of 0.02
 C55B-C57B = C56B-C58B = C57B-C59B = C58B-C60B = C59B-C55B
 2.4 with sigma of 0.02
 C61A-C56A = C61A-C60A
 2.5 with sigma of 0.02
 C61B-C56B = C61B-C60B
 2.5 with sigma of 0.02
3. Restrained planarity
 C55A, C56A, C57A, C58A, C59A, C60A, C61A
 with sigma of 0.03
 C55B, C56B, C57B, C58B, C59B, C60B, C61B
 with sigma of 0.03
4. Uiso/Uaniso restraints and constraints
C55A \\sim C56A \\sim C57A \\sim C58A \\sim C59A \\sim C60A \\sim C61A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
C55B \\sim C56B \\sim C57B \\sim C58B \\sim C59B \\sim C60B \\sim C61B: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C55A) = Uanis(C55B)
Uanis(C56A) = Uanis(C56B)
Uanis(C57A) = Uanis(C57B)
Uanis(C58A) = Uanis(C58B)
Uanis(C59A) = Uanis(C59B)
Uanis(C60A) = Uanis(C60B)
Uanis(C61A) = Uanis(C61B)
5. Others
 Sof(C55B)=Sof(C56B)=Sof(H56B)=Sof(C57B)=Sof(H57B)=Sof(C58B)=Sof(H58B)=
 Sof(C59B)=Sof(H59B)=Sof(C60B)=Sof(H60B)=Sof(C61B)=Sof(H61D)=Sof(H61E)=
 Sof(H61F)=1-FVAR(1)
 Sof(C55A)=Sof(C56A)=Sof(H56A)=Sof(C57A)=Sof(H57A)=Sof(C58A)=Sof(H58A)=
 Sof(C59A)=Sof(H59A)=Sof(C60A)=Sof(H60A)=Sof(C61A)=Sof(H61A)=Sof(H61B)=
 Sof(H61C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C37(H37), C43(H43), C49(H49)
6.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,
 H40B), C41(H41A,H41B), C42(H42A,H42B), C44(H44A,H44B), C45(H45A,H45B),
 C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C50(H50A,H50B), C51(H51A,H51B),
  C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C14(H14),
 C15(H15), C21(H21), C23(H23), C30(H30), C32(H32), C56A(H56A), C57A(H57A),
 C58A(H58A), C59A(H59A), C60A(H60A), C56B(H56B), C57B(H57B), C58B(H58B),
 C59B(H59B), C60B(H60B)
6.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C61A(H61A,H61B,H61C),
 C61B(H61D,H61E,H61F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2581(3) 0.9388(4) 0.3526(4) 0.0462(14) Uani 1 1 d . . .
C2 C 0.2817(3) 0.8555(3) 0.3505(3) 0.0442(14) Uani 1 1 d . . .
H2 H 0.2821 0.8270 0.3037 0.053 Uiso 1 1 calc R . .
C3 C 0.3027(3) 0.8244(3) 0.4222(3) 0.0398(13) Uani 1 1 d . . .
C4 C 0.2923(3) 0.8849(3) 0.4798(3) 0.0408(13) Uani 1 1 d . . .
C5 C 0.3095(3) 0.8839(4) 0.5611(3) 0.0450(14) Uani 1 1 d . . .
H5 H 0.3287 0.8375 0.5880 0.054 Uiso 1 1 calc R . .
C6 C 0.2983(4) 0.9518(4) 0.6017(4) 0.0522(15) Uani 1 1 d . . .
H6 H 0.3109 0.9517 0.6569 0.063 Uiso 1 1 calc R . .
C7 C 0.2692(4) 1.0195(4) 0.5643(4) 0.0582(17) Uani 1 1 d . . .
H7 H 0.2600 1.0646 0.5936 0.070 Uiso 1 1 calc R . .
C8 C 0.2530(3) 1.0218(4) 0.4817(4) 0.0502(15) Uani 1 1 d . . .
H8 H 0.2345 1.0688 0.4554 0.060 Uiso 1 1 calc R . .
C9 C 0.2646(3) 0.9544(3) 0.4396(3) 0.0416(13) Uani 1 1 d . . .
C10 C 0.3313(3) 0.7442(3) 0.4386(3) 0.0402(13) Uani 1 1 d . . .
C11 C 0.3742(3) 0.7107(4) 0.3894(4) 0.0509(15) Uani 1 1 d . . .
H11 H 0.3832 0.7395 0.3454 0.061 Uiso 1 1 calc R . .
C12 C 0.4037(4) 0.6366(4) 0.4033(4) 0.0622(19) Uani 1 1 d . . .
H12 H 0.4337 0.6143 0.3699 0.075 Uiso 1 1 calc R . .
C13 C 0.3892(4) 0.5951(4) 0.4665(4) 0.0584(17) Uani 1 1 d . . .
C14 C 0.3457(4) 0.6244(4) 0.5159(4) 0.0566(17) Uani 1 1 d . . .
H14 H 0.3357 0.5941 0.5587 0.068 Uiso 1 1 calc R . .
C15 C 0.3165(3) 0.7001(4) 0.5015(4) 0.0485(15) Uani 1 1 d . . .
H15 H 0.2862 0.7220 0.5349 0.058 Uiso 1 1 calc R . .
C16 C 0.1234(3) 0.9738(3) 0.2300(3) 0.0389(12) Uani 1 1 d . . .
C17 C 0.0074(3) 0.9639(5) 0.1453(4) 0.064(2) Uani 1 1 d . . .
H17A H -0.0015 0.9409 0.0923 0.077 Uiso 1 1 calc R . .
H17B H -0.0325 1.0022 0.1498 0.077 Uiso 1 1 calc R . .
C18 C 0.0132(3) 0.8999(4) 0.2076(4) 0.064(2) Uani 1 1 d . . .
H18A H -0.0281 0.9037 0.2369 0.077 Uiso 1 1 calc R . .
H18B H 0.0130 0.8465 0.1843 0.077 Uiso 1 1 calc R . .
C19 C 0.0988(3) 0.8765(4) 0.3318(3) 0.0433(14) Uani 1 1 d . . .
C20 C 0.0828(3) 0.9152(4) 0.3969(3) 0.0452(14) Uani 1 1 d . . .
C21 C 0.0891(3) 0.8737(4) 0.4662(3) 0.0477(15) Uani 1 1 d . . .
H21 H 0.0790 0.8998 0.5113 0.057 Uiso 1 1 calc R . .
C22 C 0.1102(3) 0.7943(4) 0.4712(3) 0.0454(14) Uani 1 1 d . . .
C23 C 0.1257(3) 0.7578(4) 0.4050(3) 0.0463(14) Uani 1 1 d . . .
H23 H 0.1412 0.7042 0.4082 0.056 Uiso 1 1 calc R . .
C24 C 0.1193(3) 0.7972(3) 0.3336(3) 0.0415(13) Uani 1 1 d . . .
C25 C 0.1369(4) 0.7553(4) 0.2637(4) 0.0557(17) Uani 1 1 d . . .
H25A H 0.0915 0.7320 0.2340 0.084 Uiso 1 1 calc R . .
H25B H 0.1731 0.7134 0.2805 0.084 Uiso 1 1 calc R . .
H25C H 0.1575 0.7931 0.2307 0.084 Uiso 1 1 calc R . .
C26 C 0.0597(4) 1.0012(4) 0.3937(4) 0.0576(16) Uani 1 1 d . . .
H26A H 0.0457 1.0163 0.4432 0.086 Uiso 1 1 calc R . .
H26B H 0.0174 1.0089 0.3513 0.086 Uiso 1 1 calc R . .
H26C H 0.1012 1.0342 0.3844 0.086 Uiso 1 1 calc R . .
C27 C 0.1157(4) 0.7500(4) 0.5470(3) 0.0571(17) Uani 1 1 d . . .
H27A H 0.0659 0.7367 0.5556 0.086 Uiso 1 1 calc R . .
H27B H 0.1406 0.7832 0.5898 0.086 Uiso 1 1 calc R . .
H27C H 0.1443 0.7014 0.5447 0.086 Uiso 1 1 calc R . .
C28 C 0.0927(3) 1.0699(4) 0.1188(3) 0.0461(15) Uani 1 1 d . . .
C29 C 0.1147(3) 1.0601(4) 0.0472(3) 0.0463(14) Uani 1 1 d . . .
C30 C 0.1179(3) 1.1259(4) 0.0010(4) 0.0511(16) Uani 1 1 d . . .
H30 H 0.1349 1.1200 -0.0470 0.061 Uiso 1 1 calc R . .
C31 C 0.0967(3) 1.2010(4) 0.0227(4) 0.0550(17) Uani 1 1 d . . .
C32 C 0.0723(3) 1.2081(4) 0.0928(4) 0.0558(17) Uani 1 1 d . . .
H32 H 0.0577 1.2586 0.1082 0.067 Uiso 1 1 calc R . .
C33 C 0.0683(3) 1.1438(4) 0.1412(4) 0.0525(16) Uani 1 1 d . . .
C34 C 0.0358(4) 1.1532(4) 0.2139(4) 0.0641(19) Uani 1 1 d . . .
H34A H 0.0315 1.2096 0.2253 0.096 Uiso 1 1 calc R . .
H34B H 0.0683 1.1276 0.2576 0.096 Uiso 1 1 calc R . .
H34C H -0.0133 1.1286 0.2062 0.096 Uiso 1 1 calc R . .
C35 C 0.1312(4) 0.9795(4) 0.0171(4) 0.0606(18) Uani 1 1 d . . .
H35A H 0.1647 0.9509 0.0578 0.091 Uiso 1 1 calc R . .
H35B H 0.1546 0.9856 -0.0287 0.091 Uiso 1 1 calc R . .
H35C H 0.0849 0.9498 0.0027 0.091 Uiso 1 1 calc R . .
C36 C 0.1006(4) 1.2715(4) -0.0291(4) 0.069(2) Uani 1 1 d . . .
H36A H 0.1009 1.2536 -0.0824 0.103 Uiso 1 1 calc R . .
H36B H 0.1460 1.3014 -0.0099 0.103 Uiso 1 1 calc R . .
H36C H 0.0574 1.3055 -0.0286 0.103 Uiso 1 1 calc R . .
C37 C 0.4298(3) 0.9815(3) 0.2435(3) 0.0366(12) Uani 1 1 d . . .
H37 H 0.4107 0.9606 0.1900 0.044 Uiso 1 1 calc R . .
C38 C 0.4418(3) 0.9097(3) 0.2956(3) 0.0434(13) Uani 1 1 d . . .
H38A H 0.3934 0.8848 0.2984 0.052 Uiso 1 1 calc R . .
H38B H 0.4652 0.9258 0.3489 0.052 Uiso 1 1 calc R . .
C39 C 0.4917(3) 0.8499(3) 0.2637(4) 0.0489(15) Uani 1 1 d . . .
H39A H 0.5013 0.8044 0.2999 0.059 Uiso 1 1 calc R . .
H39B H 0.4656 0.8298 0.2128 0.059 Uiso 1 1 calc R . .
C40 C 0.5653(3) 0.8861(3) 0.2535(4) 0.0508(15) Uani 1 1 d . . .
H40A H 0.5946 0.8996 0.3052 0.061 Uiso 1 1 calc R . .
H40B H 0.5939 0.8470 0.2288 0.061 Uiso 1 1 calc R . .
C41 C 0.5537(4) 0.9591(4) 0.2042(5) 0.064(2) Uani 1 1 d . . .
H41A H 0.5292 0.9448 0.1507 0.076 Uiso 1 1 calc R . .
H41B H 0.6023 0.9832 0.2012 0.076 Uiso 1 1 calc R . .
C42 C 0.5051(3) 1.0199(3) 0.2389(5) 0.0568(18) Uani 1 1 d . . .
H42A H 0.5303 1.0360 0.2915 0.068 Uiso 1 1 calc R . .
H42B H 0.4974 1.0676 0.2055 0.068 Uiso 1 1 calc R . .
C43 C 0.3958(3) 1.1111(3) 0.3511(3) 0.0364(12) Uani 1 1 d . . .
H43 H 0.3520 1.1402 0.3636 0.044 Uiso 1 1 calc R . .
C44 C 0.4218(3) 1.0588(3) 0.4219(3) 0.0396(12) Uani 1 1 d . . .
H44A H 0.4696 1.0337 0.4174 0.048 Uiso 1 1 calc R . .
H44B H 0.3851 1.0165 0.4242 0.048 Uiso 1 1 calc R . .
C45 C 0.4315(3) 1.1082(3) 0.4966(3) 0.0418(13) Uani 1 1 d . . .
H45A H 0.3833 1.1318 0.5021 0.050 Uiso 1 1 calc R . .
H45B H 0.4482 1.0738 0.5422 0.050 Uiso 1 1 calc R . .
C46 C 0.4874(3) 1.1727(4) 0.4941(3) 0.0484(15) Uani 1 1 d . . .
H46A H 0.5366 1.1487 0.4942 0.058 Uiso 1 1 calc R . .
H46B H 0.4910 1.2058 0.5414 0.058 Uiso 1 1 calc R . .
C47 C 0.4671(4) 1.2246(4) 0.4228(4) 0.0556(17) Uani 1 1 d . . .
H47A H 0.5073 1.2634 0.4214 0.067 Uiso 1 1 calc R . .
H47B H 0.4213 1.2545 0.4262 0.067 Uiso 1 1 calc R . .
C48 C 0.4547(4) 1.1758(4) 0.3474(4) 0.0515(16) Uani 1 1 d . . .
H48A H 0.5019 1.1509 0.3404 0.062 Uiso 1 1 calc R . .
H48B H 0.4378 1.2108 0.3023 0.062 Uiso 1 1 calc R . .
C49 C 0.3566(3) 1.1240(3) 0.1824(3) 0.0357(12) Uani 1 1 d . . .
H49 H 0.4052 1.1524 0.1930 0.043 Uiso 1 1 calc R . .
C50 C 0.3513(4) 1.0863(3) 0.1009(3) 0.0474(14) Uani 1 1 d . . .
H50A H 0.3909 1.0462 0.1024 0.057 Uiso 1 1 calc R . .
H50B H 0.3029 1.0594 0.0860 0.057 Uiso 1 1 calc R . .
C51 C 0.3595(4) 1.1496(3) 0.0407(3) 0.0472(14) Uani 1 1 d . . .
H51A H 0.3553 1.1248 -0.0112 0.057 Uiso 1 1 calc R . .
H51B H 0.4092 1.1741 0.0541 0.057 Uiso 1 1 calc R . .
C52 C 0.3002(3) 1.2138(3) 0.0376(3) 0.0440(14) Uani 1 1 d . . .
H52A H 0.3087 1.2555 0.0004 0.053 Uiso 1 1 calc R . .
H52B H 0.2507 1.1905 0.0189 0.053 Uiso 1 1 calc R . .
C53 C 0.3023(3) 1.2500(3) 0.1172(3) 0.0472(14) Uani 1 1 d . . .
H53A H 0.2606 1.2876 0.1146 0.057 Uiso 1 1 calc R . .
H53B H 0.3490 1.2800 0.1322 0.057 Uiso 1 1 calc R . .
C54 C 0.2971(3) 1.1879(3) 0.1793(4) 0.0447(14) Uani 1 1 d . . .
H54A H 0.2475 1.1629 0.1682 0.054 Uiso 1 1 calc R . .
H54B H 0.3026 1.2141 0.2307 0.054 Uiso 1 1 calc R . .
C55A C 0.1730(6) 0.4803(7) 0.2319(7) 0.070(2) Uani 0.650(9) 1 d PDU A 1
C56A C 0.1575(6) 0.4028(7) 0.2082(7) 0.070(2) Uani 0.650(9) 1 d PDU A 1
H56A H 0.1260 0.3925 0.1598 0.084 Uiso 0.650(9) 1 calc PR A 1
C57A C 0.1878(7) 0.3404(8) 0.2551(8) 0.071(2) Uani 0.650(9) 1 d PDU A 1
H57A H 0.1767 0.2874 0.2392 0.085 Uiso 0.650(9) 1 calc PR A 1
C58A C 0.2341(6) 0.3561(9) 0.3251(7) 0.071(3) Uani 0.650(9) 1 d PDU A 1
H58A H 0.2557 0.3137 0.3571 0.085 Uiso 0.650(9) 1 calc PR A 1
C59A C 0.2492(6) 0.4337(10) 0.3490(7) 0.076(3) Uani 0.650(9) 1 d PDU A 1
H59A H 0.2807 0.4438 0.3974 0.091 Uiso 0.650(9) 1 calc PR A 1
C60A C 0.2189(7) 0.4966(9) 0.3031(7) 0.073(3) Uani 0.650(9) 1 d PDU A 1
H60A H 0.2292 0.5495 0.3196 0.087 Uiso 0.650(9) 1 calc PR A 1
C61A C 0.1416(7) 0.5506(7) 0.1840(7) 0.090(3) Uani 0.650(9) 1 d PDU A 1
H61A H 0.1380 0.5384 0.1286 0.135 Uiso 0.650(9) 1 calc PR A 1
H61B H 0.1742 0.5963 0.1976 0.135 Uiso 0.650(9) 1 calc PR A 1
H61C H 0.0922 0.5627 0.1948 0.135 Uiso 0.650(9) 1 calc PR A 1
C55B C 0.1584(10) 0.4228(13) 0.2042(11) 0.070(2) Uani 0.350(9) 1 d PDU A 2
C56B C 0.1797(12) 0.3553(15) 0.2481(13) 0.070(2) Uani 0.350(9) 1 d PDU A 2
H56B H 0.1705 0.3042 0.2259 0.084 Uiso 0.350(9) 1 calc PR A 2
C57B C 0.2148(12) 0.3640(17) 0.3252(13) 0.071(2) Uani 0.350(9) 1 d PDU A 2
H57B H 0.2297 0.3186 0.3562 0.085 Uiso 0.350(9) 1 calc PR A 2
C58B C 0.2281(11) 0.4392(18) 0.3569(12) 0.071(3) Uani 0.350(9) 1 d PDU A 2
H58B H 0.2523 0.4442 0.4096 0.085 Uiso 0.350(9) 1 calc PR A 2
C59B C 0.2070(13) 0.5072(16) 0.3137(12) 0.076(3) Uani 0.350(9) 1 d PDU A 2
H59B H 0.2162 0.5584 0.3356 0.091 Uiso 0.350(9) 1 calc PR A 2
C60B C 0.1718(13) 0.4968(14) 0.2371(12) 0.073(3) Uani 0.350(9) 1 d PDU A 2
H60B H 0.1563 0.5421 0.2063 0.087 Uiso 0.350(9) 1 calc PR A 2
C61B C 0.1206(11) 0.4159(13) 0.1209(11) 0.090(3) Uani 0.350(9) 1 d PDU A 2
H61D H 0.1388 0.3688 0.0976 0.135 Uiso 0.350(9) 1 calc PR A 2
H61E H 0.1313 0.4630 0.0922 0.135 Uiso 0.350(9) 1 calc PR A 2
H61F H 0.0670 0.4114 0.1184 0.135 Uiso 0.350(9) 1 calc PR A 2
F1 F 0.4182(3) 0.5203(2) 0.4795(3) 0.0853(14) Uani 1 1 d . . .
N1 N 0.0843(3) 0.9166(3) 0.2578(3) 0.0446(12) Uani 1 1 d . . .
N2 N 0.0815(2) 1.0011(3) 0.1644(3) 0.0467(11) Uani 1 1 d . . .
P1 P 0.35891(7) 1.05313(8) 0.26352(8) 0.0328(3) Uani 1 1 d . . .
Cl1 Cl 0.20556(8) 1.12319(8) 0.32406(9) 0.0479(4) Uani 1 1 d . . .
Cl2 Cl 0.25739(8) 0.90298(8) 0.17461(8) 0.0425(3) Uani 1 1 d . . .
Ru1 Ru 0.23467(2) 1.00187(3) 0.26575(2) 0.03372(12) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.476(8) . ?
C1 C9 1.524(8) . ?
C1 Ru1 1.841(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.349(7) . ?
C3 C4 1.470(8) . ?
C3 C10 1.465(8) . ?
C4 C5 1.398(8) . ?
C4 C9 1.415(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.419(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(8) . ?
C10 C11 1.387(8) . ?
C10 C15 1.394(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.369(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.374(9) . ?
C13 C14 1.370(9) . ?
C13 F1 1.376(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(8) . ?
C15 H15 0.9500 . ?
C16 N1 1.347(7) . ?
C16 N2 1.341(7) . ?
C16 Ru1 2.079(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.525(8) . ?
C17 N2 1.480(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 N1 1.462(7) . ?
C19 C20 1.390(8) . ?
C19 C24 1.391(8) . ?
C19 N1 1.440(7) . ?
C20 C21 1.387(8) . ?
C20 C26 1.513(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.396(8) . ?
C22 C23 1.384(8) . ?
C22 C27 1.509(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.400(8) . ?
C24 C25 1.497(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.392(8) . ?
C28 C33 1.408(9) . ?
C28 N2 1.446(7) . ?
C29 C30 1.382(8) . ?
C29 C35 1.510(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.401(9) . ?
C31 C32 1.382(9) . ?
C31 C36 1.507(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(8) . ?
C33 C34 1.505(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C38 1.511(7) . ?
C37 C42 1.541(8) . ?
C37 P1 1.857(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.535(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.523(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.498(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.555(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43 1.0000 . ?
C43 C44 1.525(7) . ?
C43 C48 1.549(7) . ?
C43 P1 1.839(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.531(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.503(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.514(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.536(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49 1.0000 . ?
C49 C50 1.547(7) . ?
C49 C54 1.530(7) . ?
C49 P1 1.850(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.528(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.530(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.512(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.525(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55A C56A 1.388(8) . ?
C55A C60A 1.397(9) . ?
C55A C61A 1.507(8) . ?
C56A H56A 0.9500 . ?
C56A C57A 1.389(8) . ?
C57A H57A 0.9500 . ?
C57A C58A 1.384(8) . ?
C58A H58A 0.9500 . ?
C58A C59A 1.390(8) . ?
C59A H59A 0.9500 . ?
C59A C60A 1.386(8) . ?
C60A H60A 0.9500 . ?
C61A H61A 0.9800 . ?
C61A H61B 0.9800 . ?
C61A H61C 0.9800 . ?
C55B C56B 1.392(9) . ?
C55B C60B 1.380(9) . ?
C55B C61B 1.498(9) . ?
C56B H56B 0.9500 . ?
C56B C57B 1.391(9) . ?
C57B H57B 0.9500 . ?
C57B C58B 1.390(9) . ?
C58B H58B 0.9500 . ?
C58B C59B 1.393(9) . ?
C59B H59B 0.9500 . ?
C59B C60B 1.386(9) . ?
C60B H60B 0.9500 . ?
C61B H61D 0.9800 . ?
C61B H61E 0.9800 . ?
C61B H61F 0.9800 . ?
P1 Ru1 2.4459(14) . ?
Cl1 Ru1 2.3940(14) . ?
Cl2 Ru1 2.3970(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C9 102.7(5) . . ?
C2 C1 Ru1 123.9(5) . . ?
C9 C1 Ru1 133.3(5) . . ?
C1 C2 H2 123.7 . . ?
C3 C2 C1 112.6(5) . . ?
C3 C2 H2 123.7 . . ?
C2 C3 C4 108.2(5) . . ?
C2 C3 C10 125.1(5) . . ?
C10 C3 C4 126.7(5) . . ?
C5 C4 C3 130.7(5) . . ?
C5 C4 C9 120.6(5) . . ?
C9 C4 C3 108.5(5) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.9(6) . . ?
C6 C5 H5 120.6 . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.8(6) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.7(6) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(6) . . ?
C9 C8 H8 120.3 . . ?
C4 C9 C1 107.9(5) . . ?
C8 C9 C1 132.4(5) . . ?
C8 C9 C4 119.5(5) . . ?
C11 C10 C3 118.8(5) . . ?
C11 C10 C15 118.8(5) . . ?
C15 C10 C3 122.4(5) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.1(6) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.8(6) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 F1 118.5(6) . . ?
C14 C13 C12 122.8(6) . . ?
C14 C13 F1 118.8(6) . . ?
C13 C14 H14 121.1 . . ?
C13 C14 C15 117.8(6) . . ?
C15 C14 H14 121.1 . . ?
C10 C15 H15 119.6 . . ?
C14 C15 C10 120.7(6) . . ?
C14 C15 H15 119.6 . . ?
N1 C16 Ru1 127.9(4) . . ?
N2 C16 N1 107.1(5) . . ?
N2 C16 Ru1 123.9(4) . . ?
H17A C17 H17B 109.3 . . ?
C18 C17 H17A 111.5 . . ?
C18 C17 H17B 111.5 . . ?
N2 C17 H17A 111.5 . . ?
N2 C17 H17B 111.5 . . ?
N2 C17 C18 101.5(5) . . ?
C17 C18 H18A 111.1 . . ?
C17 C18 H18B 111.1 . . ?
H18A C18 H18B 109.1 . . ?
N1 C18 C17 103.3(5) . . ?
N1 C18 H18A 111.1 . . ?
N1 C18 H18B 111.1 . . ?
C20 C19 C24 122.2(5) . . ?
C20 C19 N1 118.6(5) . . ?
C24 C19 N1 118.7(5) . . ?
C19 C20 C26 121.5(5) . . ?
C21 C20 C19 118.6(6) . . ?
C21 C20 C26 119.9(6) . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.3(6) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C27 120.4(6) . . ?
C23 C22 C21 118.3(5) . . ?
C23 C22 C27 121.3(6) . . ?
C22 C23 H23 118.8 . . ?
C22 C23 C24 122.3(6) . . ?
C24 C23 H23 118.8 . . ?
C19 C24 C23 117.3(5) . . ?
C19 C24 C25 122.3(5) . . ?
C23 C24 C25 120.4(6) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 121.0(6) . . ?
C29 C28 N2 119.5(6) . . ?
C33 C28 N2 118.5(5) . . ?
C28 C29 C35 121.9(6) . . ?
C30 C29 C28 118.6(6) . . ?
C30 C29 C35 119.5(6) . . ?
C29 C30 H30 119.0 . . ?
C29 C30 C31 121.9(6) . . ?
C31 C30 H30 119.0 . . ?
C30 C31 C36 120.7(6) . . ?
C32 C31 C30 118.0(6) . . ?
C32 C31 C36 121.3(7) . . ?
C31 C32 H32 118.9 . . ?
C31 C32 C33 122.2(6) . . ?
C33 C32 H32 118.9 . . ?
C28 C33 C34 121.5(6) . . ?
C32 C33 C28 118.1(6) . . ?
C32 C33 C34 120.3(6) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 H37 105.5 . . ?
C38 C37 C42 109.7(5) . . ?
C38 C37 P1 116.2(4) . . ?
C42 C37 H37 105.5 . . ?
C42 C37 P1 113.6(4) . . ?
P1 C37 H37 105.5 . . ?
C37 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
C37 C38 C39 110.0(5) . . ?
H38A C38 H38B 108.2 . . ?
C39 C38 H38A 109.7 . . ?
C39 C38 H38B 109.7 . . ?
C38 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 C38 112.2(5) . . ?
C40 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C39 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C41 C40 C39 111.2(5) . . ?
C41 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 C42 110.7(5) . . ?
H41A C41 H41B 108.1 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C37 C42 C41 108.9(5) . . ?
C37 C42 H42A 109.9 . . ?
C37 C42 H42B 109.9 . . ?
C41 C42 H42A 109.9 . . ?
C41 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
C44 C43 H43 104.8 . . ?
C44 C43 C48 109.0(5) . . ?
C44 C43 P1 112.3(4) . . ?
C48 C43 H43 104.8 . . ?
C48 C43 P1 119.7(4) . . ?
P1 C43 H43 104.8 . . ?
C43 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
C43 C44 C45 110.2(4) . . ?
H44A C44 H44B 108.1 . . ?
C45 C44 H44A 109.6 . . ?
C45 C44 H44B 109.6 . . ?
C44 C45 H45A 109.6 . . ?
C44 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
C46 C45 C44 110.3(5) . . ?
C46 C45 H45A 109.6 . . ?
C46 C45 H45B 109.6 . . ?
C45 C46 H46A 109.2 . . ?
C45 C46 H46B 109.2 . . ?
C45 C46 C47 112.1(5) . . ?
H46A C46 H46B 107.9 . . ?
C47 C46 H46A 109.2 . . ?
C47 C46 H46B 109.2 . . ?
C46 C47 H47A 109.3 . . ?
C46 C47 H47B 109.3 . . ?
C46 C47 C48 111.7(5) . . ?
H47A C47 H47B 107.9 . . ?
C48 C47 H47A 109.3 . . ?
C48 C47 H47B 109.3 . . ?
C43 C48 H48A 109.7 . . ?
C43 C48 H48B 109.7 . . ?
C47 C48 C43 109.9(5) . . ?
C47 C48 H48A 109.7 . . ?
C47 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
C50 C49 H49 105.9 . . ?
C50 C49 P1 115.2(4) . . ?
C54 C49 H49 105.9 . . ?
C54 C49 C50 109.5(5) . . ?
C54 C49 P1 113.8(4) . . ?
P1 C49 H49 105.9 . . ?
C49 C50 H50A 109.6 . . ?
C49 C50 H50B 109.6 . . ?
H50A C50 H50B 108.1 . . ?
C51 C50 C49 110.2(5) . . ?
C51 C50 H50A 109.6 . . ?
C51 C50 H50B 109.6 . . ?
C50 C51 H51A 109.3 . . ?
C50 C51 H51B 109.3 . . ?
C50 C51 C52 111.4(5) . . ?
H51A C51 H51B 108.0 . . ?
C52 C51 H51A 109.3 . . ?
C52 C51 H51B 109.3 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
C53 C52 C51 110.8(5) . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C52 C53 H53A 109.1 . . ?
C52 C53 H53B 109.1 . . ?
C52 C53 C54 112.4(5) . . ?
H53A C53 H53B 107.9 . . ?
C54 C53 H53A 109.1 . . ?
C54 C53 H53B 109.1 . . ?
C49 C54 H54A 109.2 . . ?
C49 C54 H54B 109.2 . . ?
C53 C54 C49 112.1(5) . . ?
C53 C54 H54A 109.2 . . ?
C53 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
C56A C55A C60A 120.7(9) . . ?
C56A C55A C61A 122.8(9) . . ?
C60A C55A C61A 116.5(9) . . ?
C55A C56A H56A 119.9 . . ?
C55A C56A C57A 120.2(10) . . ?
C57A C56A H56A 119.9 . . ?
C56A C57A H57A 120.3 . . ?
C58A C57A C56A 119.5(9) . . ?
C58A C57A H57A 120.3 . . ?
C57A C58A H58A 119.9 . . ?
C57A C58A C59A 120.2(9) . . ?
C59A C58A H58A 119.9 . . ?
C58A C59A H59A 119.5 . . ?
C60A C59A C58A 121.0(9) . . ?
C60A C59A H59A 119.5 . . ?
C55A C60A H60A 120.8 . . ?
C59A C60A C55A 118.5(10) . . ?
C59A C60A H60A 120.8 . . ?
C56B C55B C61B 120.4(13) . . ?
C60B C55B C56B 120.2(13) . . ?
C60B C55B C61B 119.4(12) . . ?
C55B C56B H56B 120.6 . . ?
C57B C56B C55B 118.8(13) . . ?
C57B C56B H56B 120.6 . . ?
C56B C57B H57B 120.0 . . ?
C58B C57B C56B 119.9(12) . . ?
C58B C57B H57B 120.0 . . ?
C57B C58B H58B 119.0 . . ?
C57B C58B C59B 121.9(12) . . ?
C59B C58B H58B 119.0 . . ?
C58B C59B H59B 121.5 . . ?
C60B C59B C58B 116.9(12) . . ?
C60B C59B H59B 121.5 . . ?
C55B C60B C59B 122.3(13) . . ?
C55B C60B H60B 118.9 . . ?
C59B C60B H60B 118.9 . . ?
C55B C61B H61D 109.5 . . ?
C55B C61B H61E 109.5 . . ?
C55B C61B H61F 109.5 . . ?
H61D C61B H61E 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
C16 N1 C18 113.5(5) . . ?
C16 N1 C19 129.6(5) . . ?
C19 N1 C18 116.6(5) . . ?
C16 N2 C17 114.0(5) . . ?
C16 N2 C28 129.1(5) . . ?
C28 N2 C17 115.7(4) . . ?
C37 P1 Ru1 117.28(17) . . ?
C43 P1 C37 109.9(3) . . ?
C43 P1 C49 104.2(2) . . ?
C43 P1 Ru1 112.27(17) . . ?
C49 P1 C37 101.5(2) . . ?
C49 P1 Ru1 110.46(17) . . ?
C1 Ru1 C16 100.7(2) . . ?
C1 Ru1 P1 98.01(17) . . ?
C1 Ru1 Cl1 100.5(2) . . ?
C1 Ru1 Cl2 95.8(2) . . ?
C16 Ru1 P1 160.69(15) . . ?
C16 Ru1 Cl1 92.33(16) . . ?
C16 Ru1 Cl2 85.46(16) . . ?
Cl1 Ru1 P1 89.04(5) . . ?
Cl1 Ru1 Cl2 163.68(5) . . ?
Cl2 Ru1 P1 87.84(5) . . ?


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

data_fv043
_database_code_depnum_ccdc_archive 'CCDC 1414654'
_audit_update_record             
;
2015-07-23 deposited with the CCDC.
2015-10-20 downloaded from the CCDC.
;
_audit_creation_date             2014-01-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C56 H73 Cl2 N2 P Ru'
_chemical_formula_sum            'C56 H73 Cl2 N2 P Ru'
_chemical_formula_weight         977.10
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C56 H73 N2 P1 Cl2 Ru1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x+1/2, -y+1/2, -z'

_cell_length_a                   14.1500(4)
_cell_length_b                   14.3631(3)
_cell_length_c                   24.5735(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4994.27(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3273
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      75.0080
_cell_measurement_theta_min      3.5540
_exptl_absorpt_coefficient_mu    4.108
_exptl_absorpt_correction_T_max  0.360
_exptl_absorpt_correction_T_min  0.193
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.2884
_exptl_crystal_size_mid          0.2005
_exptl_crystal_size_min          0.1737
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.1221
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13803
_diffrn_reflns_theta_full        68.00
_diffrn_reflns_theta_max         68.00
_diffrn_reflns_theta_min         3.60
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 10.4839
_diffrn_measured_fraction_theta_full 0.9855
_diffrn_measured_fraction_theta_max 0.9855
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   13.00   38.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.6798   65.0000  -89.0000 25

#__ type_ start__ end____ width___ exp.time_
  2 omega  115.00  165.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316   81.0000  -82.0000 50

#__ type_ start__ end____ width___ exp.time_
  3 omega   49.00  132.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -75.0000 -140.0000 83

#__ type_ start__ end____ width___ exp.time_
  4 omega  -95.00  -13.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6798  125.0000 -120.0000 82

#__ type_ start__ end____ width___ exp.time_
  5 omega -115.00  -82.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000    0.0000 33

#__ type_ start__ end____ width___ exp.time_
  6 omega -125.00  -80.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000  -60.0000 45

#__ type_ start__ end____ width___ exp.time_
  7 omega   34.00   91.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -30.0000 -120.0000 57

#__ type_ start__ end____ width___ exp.time_
  8 omega   36.00   81.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -30.0000   30.0000 45

#__ type_ start__ end____ width___ exp.time_
  9 omega   37.00   95.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -45.0000  120.0000 58
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0756682000
_diffrn_orient_matrix_UB_12      -0.0201684000
_diffrn_orient_matrix_UB_13      0.0435922000
_diffrn_orient_matrix_UB_21      0.0557317000
_diffrn_orient_matrix_UB_22      0.0866260000
_diffrn_orient_matrix_UB_23      -0.0184126000
_diffrn_orient_matrix_UB_31      -0.0550613000
_diffrn_orient_matrix_UB_32      0.0598249000
_diffrn_orient_matrix_UB_33      0.0411316000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6149
_reflns_number_total             8245
_reflns_odcompleteness_completeness 98.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     73.11
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.025(9)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    Constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         8245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      0.905
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0795
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C51(H51), C39(H39), C45(H45)
2.b Secondary CH2 refined with riding coordinates:
 C56(H56A,H56B), C52(H52A,H52B), C53(H53A,H53B), C43(H43A,H43B), C46(H46A,
 H46B), C44(H44A,H44B), C20(H20A,H20B), C50(H50A,H50B), C41(H41A,H41B),
 C54(H54A,H54B), C19(H19A,H19B), C49(H49A,H49B), C40(H40A,H40B), C47(H47A,H47B),
  C55(H55A,H55B), C48(H48A,H48B), C42(H42A,H42B)
2.c Aromatic/amide H refined with riding coordinates:
 C32(H32), C34(H34), C6(H6), C7(H7), C23(H23), C8(H8), C2(H2), C25(H25),
 C13(H13), C14(H14), C16(H16), C15(H15)
2.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C10(H10A,H10B,H10C), C37(H37A,H37B,H37C), C36(H36A,H36B,
 H36C), C28(H28A,H28B,H28C), C17(H17A,H17B,H17C), C29(H29A,H29B,H29C), C38(H38A,
 H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.22676(3) 0.77128(3) 0.240679(17) 0.02381(9) Uani 1 1 d . . .
Cl1 Cl 0.32915(10) 0.90433(9) 0.24241(7) 0.0309(3) Uani 1 1 d . . .
P1 P 0.36849(11) 0.67222(10) 0.23495(7) 0.0269(3) Uani 1 1 d . . .
Cl2 Cl 0.12375(11) 0.64660(10) 0.21469(6) 0.0279(3) Uani 1 1 d . . .
C51 C 0.4261(4) 0.6562(4) 0.3024(2) 0.0256(14) Uani 1 1 d . . .
H51 H 0.3741 0.6372 0.3276 0.031 Uiso 1 1 calc R . .
C56 C 0.5028(4) 0.5815(4) 0.3091(3) 0.0353(17) Uani 1 1 d . . .
H56A H 0.4788 0.5212 0.2954 0.042 Uiso 1 1 calc R . .
H56B H 0.5588 0.5988 0.2871 0.042 Uiso 1 1 calc R . .
N2 N 0.0361(3) 0.8798(3) 0.2491(2) 0.0298(12) Uani 1 1 d . . .
C5 C 0.2374(4) 0.7814(5) 0.4632(2) 0.0328(15) Uani 1 1 d . . .
C31 C 0.1400(4) 0.7842(5) 0.0852(2) 0.0324(16) Uani 1 1 d . . .
C27 C -0.0584(4) 0.7347(4) 0.3087(2) 0.0395(16) Uani 1 1 d . . .
H27A H -0.1105 0.7524 0.2846 0.059 Uiso 1 1 calc R . .
H27B H -0.0814 0.6908 0.3362 0.059 Uiso 1 1 calc R . .
H27C H -0.0082 0.7052 0.2873 0.059 Uiso 1 1 calc R . .
C21 C 0.0293(5) 0.8865(4) 0.3070(2) 0.0290(15) Uani 1 1 d . . .
C1 C 0.2107(4) 0.7496(4) 0.3148(2) 0.0283(15) Uani 1 1 d . . .
C39 C 0.4605(4) 0.7222(5) 0.1896(2) 0.0329(15) Uani 1 1 d . . .
H39 H 0.4904 0.7732 0.2113 0.040 Uiso 1 1 calc R . .
C52 C 0.4643(4) 0.7495(4) 0.3256(2) 0.0301(16) Uani 1 1 d . . .
H52A H 0.5207 0.7689 0.3047 0.036 Uiso 1 1 calc R . .
H52B H 0.4155 0.7984 0.3216 0.036 Uiso 1 1 calc R . .
C26 C -0.0207(5) 0.8185(5) 0.3358(2) 0.0314(15) Uani 1 1 d . . .
C32 C 0.2006(4) 0.7796(5) 0.0405(2) 0.0342(17) Uani 1 1 d . . .
H32 H 0.1982 0.7265 0.0174 0.041 Uiso 1 1 calc R . .
C34 C 0.2670(5) 0.9268(4) 0.0620(2) 0.0316(15) Uani 1 1 d . . .
H34 H 0.3095 0.9759 0.0535 0.038 Uiso 1 1 calc R . .
C53 C 0.4903(4) 0.7391(5) 0.3853(2) 0.0400(17) Uani 1 1 d . . .
H53A H 0.4332 0.7228 0.4065 0.048 Uiso 1 1 calc R . .
H53B H 0.5148 0.7991 0.3993 0.048 Uiso 1 1 calc R . .
N1 N 0.0877(3) 0.8692(4) 0.16651(19) 0.0299(13) Uani 1 1 d . . .
C43 C 0.4986(5) 0.8227(5) 0.1088(3) 0.0424(19) Uani 1 1 d . . .
H43A H 0.4720 0.8506 0.0752 0.051 Uiso 1 1 calc R . .
H43B H 0.5219 0.8740 0.1321 0.051 Uiso 1 1 calc R . .
C6 C 0.2744(5) 0.8706(5) 0.4684(2) 0.0377(16) Uani 1 1 d . . .
H6 H 0.2895 0.8936 0.5035 0.045 Uiso 1 1 calc R . .
C7 C 0.2901(5) 0.9272(5) 0.4229(3) 0.0391(19) Uani 1 1 d . . .
H7 H 0.3145 0.9882 0.4278 0.047 Uiso 1 1 calc R . .
C46 C 0.3002(3) 0.4900(3) 0.2486(2) 0.0298(15) Uani 1 1 d . . .
H46A H 0.2338 0.5116 0.2491 0.036 Uiso 1 1 calc R . .
H46B H 0.3258 0.4955 0.2860 0.036 Uiso 1 1 calc R . .
C10 C 0.2259(5) 0.7222(5) 0.51416(19) 0.0466(17) Uani 1 1 d . . .
H10A H 0.2566 0.7532 0.5449 0.070 Uiso 1 1 calc R . .
H10B H 0.2551 0.6611 0.5083 0.070 Uiso 1 1 calc R . .
H10C H 0.1585 0.7140 0.5220 0.070 Uiso 1 1 calc R . .
C22 C 0.0612(4) 0.9682(5) 0.3317(2) 0.0317(16) Uani 1 1 d . . .
C44 C 0.4211(4) 0.7700(5) 0.1387(2) 0.0344(15) Uani 1 1 d . . .
H44A H 0.3934 0.7227 0.1141 0.041 Uiso 1 1 calc R . .
H44B H 0.3704 0.8139 0.1493 0.041 Uiso 1 1 calc R . .
C37 C 0.0643(4) 0.7107(5) 0.0914(2) 0.0440(19) Uani 1 1 d . . .
H37A H 0.0185 0.7166 0.0618 0.066 Uiso 1 1 calc R . .
H37B H 0.0321 0.7190 0.1264 0.066 Uiso 1 1 calc R . .
H37C H 0.0934 0.6488 0.0902 0.066 Uiso 1 1 calc R . .
C18 C 0.1096(4) 0.8519(4) 0.2191(2) 0.0244(14) Uani 1 1 d . . .
C23 C 0.0433(4) 0.9799(5) 0.3865(3) 0.0398(18) Uani 1 1 d . . .
H23 H 0.0655 1.0347 0.4039 0.048 Uiso 1 1 calc R . .
C36 C 0.2090(4) 1.0225(4) 0.1409(2) 0.0353(16) Uani 1 1 d . . .
H36A H 0.2521 1.0156 0.1719 0.053 Uiso 1 1 calc R . .
H36B H 0.1448 1.0341 0.1543 0.053 Uiso 1 1 calc R . .
H36C H 0.2294 1.0750 0.1184 0.053 Uiso 1 1 calc R . .
C20 C -0.0414(4) 0.9209(5) 0.2168(2) 0.0389(17) Uani 1 1 d . . .
H20A H -0.0516 0.9870 0.2266 0.047 Uiso 1 1 calc R . .
H20B H -0.1011 0.8861 0.2220 0.047 Uiso 1 1 calc R . .
C50 C 0.3198(5) 0.5444(4) 0.1519(2) 0.0340(16) Uani 1 1 d . . .
H50A H 0.3595 0.5827 0.1274 0.041 Uiso 1 1 calc R . .
H50B H 0.2542 0.5682 0.1503 0.041 Uiso 1 1 calc R . .
C45 C 0.3573(4) 0.5506(4) 0.2105(2) 0.0296(15) Uani 1 1 d . . .
H45 H 0.4227 0.5242 0.2099 0.036 Uiso 1 1 calc R . .
C9 C 0.2336(5) 0.8059(4) 0.3647(2) 0.0288(14) Uani 1 1 d . . .
C11 C 0.1380(5) 0.5848(5) 0.4276(2) 0.0352(17) Uani 1 1 d . . .
C3 C 0.1753(5) 0.6602(4) 0.3915(2) 0.0282(15) Uani 1 1 d . . .
C4 C 0.2159(4) 0.7512(4) 0.4115(2) 0.0290(15) Uani 1 1 d . . .
C35 C 0.2099(4) 0.9346(4) 0.1075(2) 0.0270(15) Uani 1 1 d . . .
C33 C 0.2638(5) 0.8495(5) 0.0287(2) 0.0379(17) Uani 1 1 d . . .
C30 C 0.1491(4) 0.8601(4) 0.1198(2) 0.0280(15) Uani 1 1 d . . .
C41 C 0.6198(4) 0.7097(5) 0.1437(3) 0.048(2) Uani 1 1 d . . .
H41A H 0.6697 0.6656 0.1322 0.058 Uiso 1 1 calc R . .
H41B H 0.6488 0.7558 0.1685 0.058 Uiso 1 1 calc R . .
C8 C 0.2703(5) 0.8951(4) 0.3702(2) 0.0351(15) Uani 1 1 d . . .
H8 H 0.2816 0.9332 0.3393 0.042 Uiso 1 1 calc R . .
C2 C 0.1727(4) 0.6612(4) 0.3372(2) 0.0302(15) Uani 1 1 d . . .
H2 H 0.1493 0.6115 0.3156 0.036 Uiso 1 1 calc R . .
C25 C -0.0359(5) 0.8353(5) 0.3916(3) 0.0387(18) Uani 1 1 d . . .
H25 H -0.0683 0.7898 0.4125 0.046 Uiso 1 1 calc R . .
C54 C 0.5659(5) 0.6626(5) 0.3928(3) 0.0431(19) Uani 1 1 d . . .
H54A H 0.6253 0.6820 0.3747 0.052 Uiso 1 1 calc R . .
H54B H 0.5791 0.6539 0.4320 0.052 Uiso 1 1 calc R . .
C19 C -0.0058(5) 0.9116(6) 0.1591(3) 0.046(2) Uani 1 1 d . . .
H19A H -0.0476 0.8709 0.1372 0.056 Uiso 1 1 calc R . .
H19B H -0.0008 0.9731 0.1412 0.056 Uiso 1 1 calc R . .
C13 C 0.1483(6) 0.4352(6) 0.4729(3) 0.062(3) Uani 1 1 d . . .
H13 H 0.1811 0.3789 0.4805 0.075 Uiso 1 1 calc R . .
C49 C 0.3227(5) 0.4410(4) 0.1338(3) 0.0453(19) Uani 1 1 d . . .
H49A H 0.2963 0.4357 0.0966 0.054 Uiso 1 1 calc R . .
H49B H 0.3892 0.4197 0.1326 0.054 Uiso 1 1 calc R . .
C12 C 0.1892(5) 0.5064(6) 0.4385(3) 0.047(2) Uani 1 1 d . . .
C40 C 0.5429(4) 0.6570(5) 0.1737(3) 0.0415(18) Uani 1 1 d . . .
H40A H 0.5698 0.6284 0.2069 0.050 Uiso 1 1 calc R . .
H40B H 0.5186 0.6063 0.1502 0.050 Uiso 1 1 calc R . .
C24 C -0.0053(5) 0.9154(6) 0.4168(3) 0.046(2) Uani 1 1 d . . .
C47 C 0.3037(4) 0.3873(4) 0.2304(3) 0.0414(18) Uani 1 1 d . . .
H47A H 0.3694 0.3639 0.2326 0.050 Uiso 1 1 calc R . .
H47B H 0.2639 0.3490 0.2548 0.050 Uiso 1 1 calc R . .
C28 C 0.1140(4) 1.0416(4) 0.2996(3) 0.0360(16) Uani 1 1 d . . .
H28A H 0.1633 1.0117 0.2776 0.054 Uiso 1 1 calc R . .
H28B H 0.1431 1.0862 0.3247 0.054 Uiso 1 1 calc R . .
H28C H 0.0698 1.0743 0.2756 0.054 Uiso 1 1 calc R . .
C55 C 0.5317(5) 0.5712(5) 0.3683(3) 0.046(2) Uani 1 1 d . . .
H55A H 0.5828 0.5243 0.3711 0.055 Uiso 1 1 calc R . .
H55B H 0.4771 0.5482 0.3896 0.055 Uiso 1 1 calc R . .
C48 C 0.2674(5) 0.3791(4) 0.1717(2) 0.0447(17) Uani 1 1 d . . .
H48A H 0.2729 0.3137 0.1594 0.054 Uiso 1 1 calc R . .
H48B H 0.1998 0.3967 0.1705 0.054 Uiso 1 1 calc R . .
C42 C 0.5808(5) 0.7597(5) 0.0937(3) 0.052(2) Uani 1 1 d . . .
H42A H 0.6315 0.7973 0.0768 0.062 Uiso 1 1 calc R . .
H42B H 0.5594 0.7131 0.0667 0.062 Uiso 1 1 calc R . .
C14 C 0.0630(6) 0.4515(8) 0.4937(3) 0.082(4) Uani 1 1 d . . .
H14 H 0.0373 0.4065 0.5178 0.099 Uiso 1 1 calc R . .
C17 C 0.2823(6) 0.4926(6) 0.4168(4) 0.092(3) Uani 1 1 d . . .
H17A H 0.2777 0.4738 0.3786 0.137 Uiso 1 1 calc R . .
H17B H 0.3146 0.4438 0.4376 0.137 Uiso 1 1 calc R . .
H17C H 0.3182 0.5507 0.4195 0.137 Uiso 1 1 calc R . .
C29 C -0.0261(6) 0.9321(7) 0.4757(3) 0.071(3) Uani 1 1 d . . .
H29A H 0.0318 0.9516 0.4943 0.106 Uiso 1 1 calc R . .
H29B H -0.0498 0.8745 0.4923 0.106 Uiso 1 1 calc R . .
H29C H -0.0741 0.9810 0.4791 0.106 Uiso 1 1 calc R . .
C38 C 0.3289(5) 0.8428(5) -0.0204(3) 0.050(2) Uani 1 1 d . . .
H38A H 0.3914 0.8212 -0.0086 0.076 Uiso 1 1 calc R . .
H38B H 0.3349 0.9042 -0.0374 0.076 Uiso 1 1 calc R . .
H38C H 0.3025 0.7987 -0.0467 0.076 Uiso 1 1 calc R . .
C16 C 0.0488(6) 0.5981(7) 0.4508(4) 0.081(3) Uani 1 1 d . . .
H16 H 0.0154 0.6545 0.4448 0.098 Uiso 1 1 calc R . .
C15 C 0.0096(7) 0.5290(8) 0.4826(4) 0.099(4) Uani 1 1 d . . .
H15 H -0.0528 0.5348 0.4964 0.119 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.3985(14) . ?
Ru1 P1 2.4630(16) . ?
Ru1 Cl2 2.3956(15) . ?
Ru1 C1 1.862(5) . ?
Ru1 C18 2.091(6) . ?
P1 C51 1.860(6) . ?
P1 C39 1.857(6) . ?
P1 C45 1.853(6) . ?
C51 H51 1.0000 . ?
C51 C56 1.535(7) . ?
C51 C52 1.553(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C55 1.519(8) . ?
N2 C21 1.429(8) . ?
N2 C18 1.337(7) . ?
N2 C20 1.477(7) . ?
C5 C6 1.390(9) . ?
C5 C10 1.522(7) . ?
C5 C4 1.376(7) . ?
C31 C32 1.397(8) . ?
C31 C37 1.512(8) . ?
C31 C30 1.388(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C26 1.476(8) . ?
C21 C26 1.399(9) . ?
C21 C22 1.397(9) . ?
C1 C9 1.503(7) . ?
C1 C2 1.485(8) . ?
C39 H39 1.0000 . ?
C39 C44 1.533(8) . ?
C39 C40 1.546(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.520(7) . ?
C26 C25 1.407(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.375(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(8) . ?
C34 C33 1.380(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.545(8) . ?
N1 C18 1.351(7) . ?
N1 C30 1.445(7) . ?
N1 C19 1.467(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.521(8) . ?
C43 C42 1.519(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.398(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.403(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C45 1.512(7) . ?
C46 C47 1.543(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C22 C23 1.379(9) . ?
C22 C28 1.514(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.375(10) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C35 1.506(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.511(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C45 1.536(8) . ?
C50 C49 1.551(8) . ?
C45 H45 1.0000 . ?
C9 C4 1.415(7) . ?
C9 C8 1.389(7) . ?
C11 C3 1.496(8) . ?
C11 C12 1.366(9) . ?
C11 C16 1.398(10) . ?
C3 C4 1.510(8) . ?
C3 C2 1.334(8) . ?
C35 C30 1.406(8) . ?
C33 C38 1.521(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C40 1.518(8) . ?
C41 C42 1.525(9) . ?
C8 H8 0.9500 . ?
C2 H2 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.377(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.522(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C13 H13 0.9500 . ?
C13 C12 1.449(10) . ?
C13 C14 1.332(11) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C48 1.507(9) . ?
C12 C17 1.434(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C24 C29 1.496(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.535(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C14 H14 0.9500 . ?
C14 C15 1.371(13) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C15 1.379(11) . ?
C15 H15 0.9500 . ?

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
Cl1 Ru1 P1 88.25(5) . . ?
Cl2 Ru1 Cl1 165.42(6) . . ?
Cl2 Ru1 P1 92.77(5) . . ?
C1 Ru1 Cl1 100.93(18) . . ?
C1 Ru1 P1 93.37(17) . . ?
C1 Ru1 Cl2 93.53(18) . . ?
C1 Ru1 C18 104.1(2) . . ?
C18 Ru1 Cl1 92.43(16) . . ?
C18 Ru1 P1 162.00(17) . . ?
C18 Ru1 Cl2 82.16(16) . . ?
C51 P1 Ru1 112.2(2) . . ?
C39 P1 Ru1 112.4(2) . . ?
C39 P1 C51 105.9(3) . . ?
C45 P1 Ru1 119.6(2) . . ?
C45 P1 C51 102.1(3) . . ?
C45 P1 C39 103.3(3) . . ?
P1 C51 H51 105.2 . . ?
C56 C51 P1 119.5(4) . . ?
C56 C51 H51 105.2 . . ?
C56 C51 C52 108.5(5) . . ?
C52 C51 P1 111.9(4) . . ?
C52 C51 H51 105.2 . . ?
C51 C56 H56A 109.4 . . ?
C51 C56 H56B 109.4 . . ?
H56A C56 H56B 108.0 . . ?
C55 C56 C51 111.2(6) . . ?
C55 C56 H56A 109.4 . . ?
C55 C56 H56B 109.4 . . ?
C21 N2 C20 117.3(5) . . ?
C18 N2 C21 128.5(5) . . ?
C18 N2 C20 113.7(5) . . ?
C6 C5 C10 118.7(5) . . ?
C4 C5 C6 117.2(6) . . ?
C4 C5 C10 124.1(6) . . ?
C32 C31 C37 118.7(6) . . ?
C30 C31 C32 117.6(6) . . ?
C30 C31 C37 123.5(6) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
C26 C21 N2 119.4(6) . . ?
C22 C21 N2 117.9(6) . . ?
C22 C21 C26 122.0(6) . . ?
C9 C1 Ru1 132.9(4) . . ?
C2 C1 Ru1 123.4(4) . . ?
C2 C1 C9 103.6(5) . . ?
P1 C39 H39 105.1 . . ?
C44 C39 P1 114.1(4) . . ?
C44 C39 H39 105.1 . . ?
C44 C39 C40 109.8(5) . . ?
C40 C39 P1 116.5(5) . . ?
C40 C39 H39 105.1 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
C53 C52 C51 110.8(5) . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C21 C26 C27 121.5(5) . . ?
C21 C26 C25 116.8(6) . . ?
C25 C26 C27 121.6(6) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 C31 122.0(6) . . ?
C33 C32 H32 119.0 . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C33 C34 C35 121.6(6) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 C54 110.6(5) . . ?
H53A C53 H53B 108.1 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C18 N1 C30 127.1(5) . . ?
C18 N1 C19 113.7(5) . . ?
C30 N1 C19 118.8(5) . . ?
H43A C43 H43B 107.9 . . ?
C44 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
C42 C43 H43A 109.2 . . ?
C42 C43 H43B 109.2 . . ?
C42 C43 C44 111.9(6) . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.5(6) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 120.9(6) . . ?
C8 C7 H7 119.5 . . ?
H46A C46 H46B 108.1 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 C47 110.8(5) . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C21 C22 C28 121.1(5) . . ?
C23 C22 C21 117.9(6) . . ?
C23 C22 C28 121.0(6) . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C43 C44 C39 110.8(5) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C18 Ru1 130.0(4) . . ?
N2 C18 N1 107.1(5) . . ?
N1 C18 Ru1 121.8(4) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 C22 122.7(7) . . ?
C24 C23 H23 118.7 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
N2 C20 H20A 111.2 . . ?
N2 C20 H20B 111.2 . . ?
N2 C20 C19 102.8(5) . . ?
H20A C20 H20B 109.1 . . ?
C19 C20 H20A 111.2 . . ?
C19 C20 H20B 111.2 . . ?
H50A C50 H50B 108.4 . . ?
C45 C50 H50A 110.0 . . ?
C45 C50 H50B 110.0 . . ?
C45 C50 C49 108.4(5) . . ?
C49 C50 H50A 110.0 . . ?
C49 C50 H50B 110.0 . . ?
P1 C45 H45 106.5 . . ?
C46 C45 P1 112.8(4) . . ?
C46 C45 C50 111.2(5) . . ?
C46 C45 H45 106.5 . . ?
C50 C45 P1 112.8(4) . . ?
C50 C45 H45 106.5 . . ?
C4 C9 C1 109.0(5) . . ?
C8 C9 C1 131.0(5) . . ?
C8 C9 C4 119.9(5) . . ?
C12 C11 C3 121.7(7) . . ?
C12 C11 C16 120.8(7) . . ?
C16 C11 C3 117.5(7) . . ?
C11 C3 C4 124.6(5) . . ?
C2 C3 C11 126.2(6) . . ?
C2 C3 C4 109.0(5) . . ?
C5 C4 C9 122.5(6) . . ?
C5 C4 C3 131.0(6) . . ?
C9 C4 C3 106.5(5) . . ?
C34 C35 C36 120.9(6) . . ?
C34 C35 C30 118.0(6) . . ?
C30 C35 C36 121.0(5) . . ?
C32 C33 C34 119.0(6) . . ?
C32 C33 C38 120.9(6) . . ?
C34 C33 C38 120.1(6) . . ?
C31 C30 N1 120.1(6) . . ?
C31 C30 C35 121.5(5) . . ?
C35 C30 N1 118.0(6) . . ?
H41A C41 H41B 108.0 . . ?
C40 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
C40 C41 C42 111.5(5) . . ?
C42 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
C7 C8 H8 121.0 . . ?
C9 C8 C7 117.9(6) . . ?
C9 C8 H8 121.0 . . ?
C1 C2 H2 124.1 . . ?
C3 C2 C1 111.7(6) . . ?
C3 C2 H2 124.1 . . ?
C26 C25 H25 118.9 . . ?
C24 C25 C26 122.3(7) . . ?
C24 C25 H25 118.9 . . ?
C53 C54 H54A 109.6 . . ?
C53 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
C55 C54 C53 110.3(5) . . ?
C55 C54 H54A 109.6 . . ?
C55 C54 H54B 109.6 . . ?
N1 C19 C20 102.8(5) . . ?
N1 C19 H19A 111.2 . . ?
N1 C19 H19B 111.2 . . ?
C20 C19 H19A 111.2 . . ?
C20 C19 H19B 111.2 . . ?
H19A C19 H19B 109.1 . . ?
C12 C13 H13 121.3 . . ?
C14 C13 H13 121.3 . . ?
C14 C13 C12 117.5(8) . . ?
C50 C49 H49A 109.2 . . ?
C50 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
C48 C49 C50 111.9(5) . . ?
C48 C49 H49A 109.2 . . ?
C48 C49 H49B 109.2 . . ?
C11 C12 C13 119.0(7) . . ?
C11 C12 C17 121.9(8) . . ?
C17 C12 C13 119.1(8) . . ?
C39 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
C41 C40 C39 111.2(5) . . ?
C41 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C23 C24 C25 118.4(6) . . ?
C23 C24 C29 121.1(7) . . ?
C25 C24 C29 120.6(7) . . ?
C46 C47 H47A 109.8 . . ?
C46 C47 H47B 109.8 . . ?
H47A C47 H47B 108.2 . . ?
C48 C47 C46 109.5(5) . . ?
C48 C47 H47A 109.8 . . ?
C48 C47 H47B 109.8 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C56 C55 C54 112.3(6) . . ?
C56 C55 H55A 109.1 . . ?
C56 C55 H55B 109.1 . . ?
C54 C55 H55A 109.1 . . ?
C54 C55 H55B 109.1 . . ?
H55A C55 H55B 107.9 . . ?
C49 C48 C47 111.3(5) . . ?
C49 C48 H48A 109.4 . . ?
C49 C48 H48B 109.4 . . ?
C47 C48 H48A 109.4 . . ?
C47 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C43 C42 C41 111.2(5) . . ?
C43 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
C41 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C13 C14 H14 117.8 . . ?
C13 C14 C15 124.4(9) . . ?
C15 C14 H14 117.8 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C11 C16 H16 120.2 . . ?
C15 C16 C11 119.7(9) . . ?
C15 C16 H16 120.2 . . ?
C14 C15 C16 118.4(9) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?

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
Ru1 P1 C51 C56 167.7(4) . . . . ?
Ru1 P1 C51 C52 -64.0(5) . . . . ?
Ru1 P1 C39 C44 -38.1(6) . . . . ?
Ru1 P1 C39 C40 -167.7(4) . . . . ?
Ru1 P1 C45 C46 -65.8(5) . . . . ?
Ru1 P1 C45 C50 61.3(5) . . . . ?
Ru1 C1 C9 C4 -173.4(4) . . . . ?
Ru1 C1 C9 C8 3.7(12) . . . . ?
Ru1 C1 C2 C3 174.9(5) . . . . ?
Cl1 Ru1 P1 C51 79.4(2) . . . . ?
Cl1 Ru1 P1 C39 -39.9(2) . . . . ?
Cl1 Ru1 P1 C45 -161.2(2) . . . . ?
Cl1 Ru1 C1 C9 12.3(6) . . . . ?
Cl1 Ru1 C1 C2 -164.3(5) . . . . ?
Cl1 Ru1 C18 N2 -104.7(5) . . . . ?
Cl1 Ru1 C18 N1 89.1(5) . . . . ?
P1 Ru1 C1 C9 101.2(6) . . . . ?
P1 Ru1 C1 C2 -75.4(5) . . . . ?
P1 Ru1 C18 N2 163.5(3) . . . . ?
P1 Ru1 C18 N1 -2.8(9) . . . . ?
P1 C51 C56 C55 -172.7(5) . . . . ?
P1 C51 C52 C53 167.0(4) . . . . ?
P1 C39 C44 C43 170.6(4) . . . . ?
P1 C39 C40 C41 -171.8(5) . . . . ?
Cl2 Ru1 P1 C51 -115.2(2) . . . . ?
Cl2 Ru1 P1 C39 125.6(2) . . . . ?
Cl2 Ru1 P1 C45 4.2(2) . . . . ?
Cl2 Ru1 C1 C9 -165.8(6) . . . . ?
Cl2 Ru1 C1 C2 17.6(5) . . . . ?
Cl2 Ru1 C18 N2 88.9(5) . . . . ?
Cl2 Ru1 C18 N1 -77.3(5) . . . . ?
C51 P1 C39 C44 -161.0(5) . . . . ?
C51 P1 C39 C40 69.4(5) . . . . ?
C51 P1 C45 C46 58.6(5) . . . . ?
C51 P1 C45 C50 -174.3(4) . . . . ?
C51 C56 C55 C54 -56.8(8) . . . . ?
C51 C52 C53 C54 58.8(7) . . . . ?
C56 C51 C52 C53 -59.1(7) . . . . ?
N2 C21 C26 C27 6.4(10) . . . . ?
N2 C21 C26 C25 -171.6(6) . . . . ?
N2 C21 C22 C23 171.5(6) . . . . ?
N2 C21 C22 C28 -8.6(9) . . . . ?
N2 C20 C19 N1 -1.6(7) . . . . ?
C5 C6 C7 C8 -1.1(12) . . . . ?
C31 C32 C33 C34 -0.3(10) . . . . ?
C31 C32 C33 C38 -179.9(6) . . . . ?
C27 C26 C25 C24 -176.6(6) . . . . ?
C21 N2 C18 Ru1 20.5(9) . . . . ?
C21 N2 C18 N1 -171.8(6) . . . . ?
C21 N2 C20 C19 173.5(6) . . . . ?
C21 C26 C25 C24 1.4(11) . . . . ?
C21 C22 C23 C24 -0.9(11) . . . . ?
C1 Ru1 P1 C51 -21.5(3) . . . . ?
C1 Ru1 P1 C39 -140.7(3) . . . . ?
C1 Ru1 P1 C45 98.0(3) . . . . ?
C1 Ru1 C18 N2 -2.8(6) . . . . ?
C1 Ru1 C18 N1 -169.0(5) . . . . ?
C1 C9 C4 C5 174.7(6) . . . . ?
C1 C9 C4 C3 -3.4(7) . . . . ?
C1 C9 C8 C7 -175.8(7) . . . . ?
C39 P1 C51 C56 -69.3(5) . . . . ?
C39 P1 C51 C52 59.0(5) . . . . ?
C39 P1 C45 C46 168.4(4) . . . . ?
C39 P1 C45 C50 -64.5(5) . . . . ?
C52 C51 C56 C55 57.4(7) . . . . ?
C52 C53 C54 C55 -55.7(7) . . . . ?
C26 C21 C22 C23 1.0(10) . . . . ?
C26 C21 C22 C28 -179.1(6) . . . . ?
C26 C25 C24 C23 -1.4(11) . . . . ?
C26 C25 C24 C29 177.7(7) . . . . ?
C32 C31 C30 N1 179.4(5) . . . . ?
C32 C31 C30 C35 6.6(9) . . . . ?
C34 C35 C30 C31 -5.6(9) . . . . ?
C34 C35 C30 N1 -178.4(5) . . . . ?
C53 C54 C55 C56 54.8(8) . . . . ?
C6 C5 C4 C9 2.5(10) . . . . ?
C6 C5 C4 C3 -179.9(6) . . . . ?
C6 C7 C8 C9 0.8(11) . . . . ?
C46 C47 C48 C49 56.0(7) . . . . ?
C10 C5 C6 C7 177.6(7) . . . . ?
C10 C5 C4 C9 -175.5(6) . . . . ?
C10 C5 C4 C3 2.1(11) . . . . ?
C22 C21 C26 C27 176.8(6) . . . . ?
C22 C21 C26 C25 -1.3(10) . . . . ?
C22 C23 C24 C25 1.1(11) . . . . ?
C22 C23 C24 C29 -177.9(7) . . . . ?
C44 C39 C40 C41 56.6(8) . . . . ?
C44 C43 C42 C41 -55.0(7) . . . . ?
C37 C31 C32 C33 172.4(6) . . . . ?
C37 C31 C30 N1 3.5(9) . . . . ?
C37 C31 C30 C35 -169.2(6) . . . . ?
C18 Ru1 P1 C51 171.9(5) . . . . ?
C18 Ru1 P1 C39 52.6(6) . . . . ?
C18 Ru1 P1 C45 -68.7(6) . . . . ?
C18 Ru1 C1 C9 -83.0(6) . . . . ?
C18 Ru1 C1 C2 100.4(5) . . . . ?
C18 N2 C21 C26 -103.5(8) . . . . ?
C18 N2 C21 C22 85.8(8) . . . . ?
C18 N2 C20 C19 1.9(7) . . . . ?
C18 N1 C30 C31 103.3(8) . . . . ?
C18 N1 C30 C35 -83.7(8) . . . . ?
C18 N1 C19 C20 1.1(8) . . . . ?
C36 C35 C30 C31 171.1(6) . . . . ?
C36 C35 C30 N1 -1.8(8) . . . . ?
C20 N2 C21 C26 86.4(8) . . . . ?
C20 N2 C21 C22 -84.4(7) . . . . ?
C20 N2 C18 Ru1 -169.1(4) . . . . ?
C20 N2 C18 N1 -1.3(7) . . . . ?
C50 C49 C48 C47 -57.0(8) . . . . ?
C45 P1 C51 C56 38.5(5) . . . . ?
C45 P1 C51 C52 166.8(4) . . . . ?
C45 P1 C39 C44 92.1(5) . . . . ?
C45 P1 C39 C40 -37.5(5) . . . . ?
C45 C46 C47 C48 -57.1(7) . . . . ?
C45 C50 C49 C48 56.6(8) . . . . ?
C9 C1 C2 C3 -2.5(7) . . . . ?
C11 C3 C4 C5 8.0(11) . . . . ?
C11 C3 C4 C9 -174.1(6) . . . . ?
C11 C3 C2 C1 176.3(6) . . . . ?
C11 C16 C15 C14 4.8(16) . . . . ?
C3 C11 C12 C13 -178.8(6) . . . . ?
C3 C11 C12 C17 1.1(11) . . . . ?
C3 C11 C16 C15 177.3(8) . . . . ?
C4 C5 C6 C7 -0.5(11) . . . . ?
C4 C9 C8 C7 1.1(11) . . . . ?
C4 C3 C2 C1 0.5(8) . . . . ?
C35 C34 C33 C32 1.5(10) . . . . ?
C35 C34 C33 C38 -179.0(6) . . . . ?
C33 C34 C35 C36 -175.3(6) . . . . ?
C33 C34 C35 C30 1.4(9) . . . . ?
C30 C31 C32 C33 -3.7(9) . . . . ?
C30 N1 C18 Ru1 -18.1(9) . . . . ?
C30 N1 C18 N2 172.8(6) . . . . ?
C30 N1 C19 C20 -172.4(6) . . . . ?
C8 C9 C4 C5 -2.8(10) . . . . ?
C8 C9 C4 C3 179.1(6) . . . . ?
C2 C1 C9 C4 3.6(7) . . . . ?
C2 C1 C9 C8 -179.2(7) . . . . ?
C2 C3 C4 C5 -176.1(7) . . . . ?
C2 C3 C4 C9 1.8(8) . . . . ?
C19 N1 C18 Ru1 169.1(4) . . . . ?
C19 N1 C18 N2 0.1(8) . . . . ?
C19 N1 C30 C31 -84.2(8) . . . . ?
C19 N1 C30 C35 88.7(7) . . . . ?
C13 C14 C15 C16 -4.7(18) . . . . ?
C49 C50 C45 P1 174.5(4) . . . . ?
C49 C50 C45 C46 -57.6(7) . . . . ?
C12 C11 C3 C4 -102.3(8) . . . . ?
C12 C11 C3 C2 82.5(10) . . . . ?
C12 C11 C16 C15 -3.9(14) . . . . ?
C12 C13 C14 C15 3.2(15) . . . . ?
C40 C39 C44 C43 -56.6(7) . . . . ?
C40 C41 C42 C43 54.6(8) . . . . ?
C47 C46 C45 P1 -172.7(4) . . . . ?
C47 C46 C45 C50 59.3(7) . . . . ?
C28 C22 C23 C24 179.2(6) . . . . ?
C42 C43 C44 C39 56.5(7) . . . . ?
C42 C41 C40 C39 -55.8(8) . . . . ?
C14 C13 C12 C11 -2.0(12) . . . . ?
C14 C13 C12 C17 178.0(8) . . . . ?
C16 C11 C3 C4 76.4(9) . . . . ?
C16 C11 C3 C2 -98.7(9) . . . . ?
C16 C11 C12 C13 2.5(11) . . . . ?
C16 C11 C12 C17 -177.6(8) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6 -4 -11 0.1435 6.0000 -4.0000 -10.9999 0.0552 0.1904 -1.0221
8 3 -7 0.0933 8.0000 3.0000 -7.0000 0.2397 0.8346 -0.5489
-1 8 8 0.1025 -1.0000 8.0000 7.9999 0.1117 0.4900 0.8627
-8 -2 8 0.0913 -8.0000 -2.0000 8.0000 -0.2163 -0.7664 0.6499
-6 -7 2 0.1074 -6.0000 -7.0000 2.0000 -0.2256 -0.9776 -0.0061
7 4 -6 0.1172 7.0000 4.0000 -6.0000 0.1875 0.8471 -0.3929
4 -6 -10 0.0808 4.0000 -6.0000 -9.9999 -0.0122 -0.1127 -0.9905
4 -2 14 0.1743 4.0000 -2.0000 14.0001 0.9533 -0.2081 0.2360
-3 1 -15 0.1622 -3.0000 1.0000 -15.0000 -0.9011 0.1956 -0.3920
-7 6 -1 0.1614 -7.0000 6.0000 -1.0001 -0.6943 0.1480 0.7032
7 -6 5 0.1774 7.0000 -6.0000 5.0001 0.8687 -0.2217 -0.5387
5 8 0 0.0903 5.0000 8.0000 -0.0001 0.2170 0.9717 0.2033
-6 -7 1 0.0798 -6.0000 -7.0000 1.0000 -0.2692 -0.9592 -0.0473
-6 4 11 0.1029 -6.0000 4.0000 10.9999 -0.0552 -0.1904 1.0221
-1 -9 -6 0.0841 -1.0000 -9.0000 -5.9999 -0.1557 -0.7249 -0.7301
2 9 5 0.0973 2.0000 9.0000 4.9999 0.1878 0.7990 0.6340
3 8 -5 0.1139 3.0000 8.0000 -5.0001 -0.1523 0.9523 0.1078
-1 9 4 0.1039 -1.0000 9.0000 3.9999 -0.0828 0.6503 0.7580
-6 -3 12 0.0867 -6.0000 -3.0000 12.0000 0.1296 -0.8152 0.6445
1 -9 -3 0.0712 1.0000 -9.0000 -2.9999 0.1264 -0.6687 -0.7169
-4 -7 7 0.0763 -4.0000 -7.0000 7.0001 0.1437 -0.9582 0.0894
5 5 -10 0.1110 5.0000 5.0000 -10.0000 -0.1584 0.8959 -0.3875
2 -9 3 0.0685 2.0000 -9.0000 3.0001 0.4636 -0.7234 -0.5251
-3 -4 14 0.0738 -3.0000 -4.0000 14.0000 0.4640 -0.7715 0.5017
-1 8 -8 0.1532 -1.0000 8.0000 -8.0001 -0.5858 0.7846 0.2046
5 -7 -1 0.0781 5.0000 -7.0000 -0.9999 0.4759 -0.3093 -0.7352
-2 1 15 0.0965 -2.0000 1.0000 15.0000 0.4824 -0.3010 0.7869
3 -5 12 0.1098 3.0000 -5.0000 12.0001 0.8510 -0.4869 0.0293
8 -4 4 0.0728 8.0000 -4.0000 4.0001 0.8604 0.0257 -0.5153
4 0 14 0.0889 4.0000 0.0000 14.0000 0.9130 -0.0349 0.3556
-1 4 15 0.0901 -1.0000 4.0000 15.0000 0.4975 0.0146 0.9113
9 0 1 0.0560 9.0000 0.0000 1.0001 0.7246 0.4832 -0.4544
3 5 12 0.0586 3.0000 5.0000 12.0000 0.6493 0.3794 0.6275
-9 -1 -1 0.1502 -9.0000 -1.0000 -1.0001 -0.7044 -0.5698 0.3946

