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

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_pn320 #?# MeasurementCode


_audit_update_record             
;
10-July-2012
;

_chemical_name_common            '[RuCl(NO)2(PPh3)2]BF4'
_chemical_compound_source        ?



_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.07 #?# in millimeters
_exptl_crystal_size_mid          0.06 #?# in millimeters
_exptl_crystal_size_min          0.04 #?# in millimeters
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_meas      ?
_exptl_special_details           ?
_audit_creation_date             07-Sep-2012

_diffrn_ambient_temperature      173(2) #?# in K
_diffrn_source_type              'FR 591 generator'
_diffrn_source_power             3.025 #?# in kW
_diffrn_source_voltage           55.00 #?# in kV
_diffrn_source_current           55.00 #?# in mA
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  'MONTEL, graded multilayered X-ray optics'
_diffrn_radiation_collimation    0.20
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD; rotation images; thick slices'
_diffrn_detector_area_resol_mean 9
_kl_diffrn_measurement_scan_angle phi/omega-scan
_kl_diffrn_measurement_scan_step_degree 1.80
_kl_diffrn_measurement_scan_time_per_degree 60
_kl_diffrn_measurement_detector_distance 30

_diffrn_special_details          ?
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0530709
_diffrn_orient_matrix_UB_21      0.0117466
_diffrn_orient_matrix_UB_31      -0.0222244
_diffrn_orient_matrix_UB_12      -0.0431993
_diffrn_orient_matrix_UB_22      0.0403385
_diffrn_orient_matrix_UB_32      -0.0818371
_diffrn_orient_matrix_UB_13      0.0223296
_diffrn_orient_matrix_UB_23      0.0482908
_diffrn_orient_matrix_UB_33      0.0120160


_cell_length_a                   19.2204(3)
_cell_length_b                   9.9060(2)
_cell_length_c                   20.6933(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.6270(10)
_cell_angle_gamma                90.00
_cell_volume                     3490.73(11)
_cell_measurement_temperature    173(2) #?# in K
_cell_measurement_reflns_used    12357
_cell_measurement_theta_min      3.134
_cell_measurement_theta_max      27.485
_cell_special_details            ?

_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_diffrn_reflns_number            22356 #xl
_diffrn_reflns_av_R_equivalents  0.0357 #xl
_diffrn_reflns_av_sigmaI/netI    0.0422 #xl
_diffrn_reflns_limit_h_min       -24 #xl
_diffrn_reflns_limit_h_max       22 #xl
_diffrn_reflns_limit_k_min       -12 #xl
_diffrn_reflns_limit_k_max       12 #xl
_diffrn_reflns_limit_l_min       -26 #xl
_diffrn_reflns_limit_l_max       23 #xl
_diffrn_reflns_theta_min         3.15 #xl
_diffrn_reflns_theta_max         27.51 #xl
_diffrn_measured_fraction_theta_max 0.989 #xl
_diffrn_reflns_theta_full        27.51 #xl
_diffrn_measured_fraction_theta_full 0.989 #xl

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_reflns_number_total             7924 #xl
_reflns_number_gt                6007 #xl
_reflns_threshold_expression     >2sigma(I) #xl
_reflns_special_details          ?


_refine_ls_structure_factor_coef Fsqd #xl
_refine_ls_matrix_type           full #xl
_refine_ls_weighting_scheme      calc #xl
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0290P)²+2.4182P] where P=(Fo²+2Fc²)/3' #xl
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none #xl
_refine_ls_extinction_coef       ? #xl
_refine_ls_abs_structure_details ? #xl
_refine_ls_abs_structure_Flack   ? #xl
_refine_ls_number_reflns         7924 #xl
_refine_ls_number_parameters     442 #xl
_refine_ls_number_restraints     0 #xl
_refine_ls_R_factor_all          0.0552 #xl
_refine_ls_R_factor_gt           0.0347 #xl
_refine_ls_wR_factor_ref         0.0809 #xl
_refine_ls_wR_factor_gt          0.0726 #xl
_refine_ls_goodness_of_fit_ref   1.045 #xl
_refine_ls_restrained_S_all      1.045 #xl
_refine_ls_shift/su_max          0.001 #xl
_refine_ls_shift/su_mean         0.000 #xl
_refine_diff_density_max         0.828 #xl
_refine_diff_density_min         -0.527 #xl
_refine_diff_density_rms         0.073 #xl

_refine_special_details          ?


_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'


_computing_structure_refinement  
'SHELXL-97 (G. M. Sheldrick. University of Göttingen, 97-2 version)'

_computing_molecular_graphics    ?


_computing_publication_material  ?



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 0.243593(10) 0.75104(2) 0.253073(10) 0.02234(6) Uani 1 1 d . . .
Cl1 Cl 0.15707(4) 0.82393(8) 0.29727(3) 0.03859(17) Uani 1 1 d . . .
P1 P 0.12626(3) 0.65604(6) 0.15163(3) 0.02151(13) Uani 1 1 d . . .
P2 P 0.35047(3) 0.85746(6) 0.36014(3) 0.02408(14) Uani 1 1 d . . .
F1 F 0.27331(13) 0.25397(19) 0.17023(13) 0.0697(6) Uani 1 1 d . . .
F2 F 0.34586(10) 0.06609(19) 0.19707(10) 0.0611(5) Uani 1 1 d . . .
F3 F 0.27933(11) 0.1354(2) 0.08059(9) 0.0636(5) Uani 1 1 d . . .
F4 F 0.21477(10) 0.0500(2) 0.13973(10) 0.0603(5) Uani 1 1 d . . .
O1 O 0.32110(12) 0.7891(2) 0.16297(11) 0.0466(5) Uani 1 1 d . . .
O2 O 0.32320(12) 0.5023(2) 0.29181(11) 0.0458(5) Uani 1 1 d . . .
N1 N 0.29083(12) 0.7747(2) 0.19939(11) 0.0303(5) Uani 1 1 d . . .
N2 N 0.27920(12) 0.5803(2) 0.29391(11) 0.0322(5) Uani 1 1 d . . .
B1 B 0.27819(18) 0.1267(3) 0.14620(17) 0.0362(7) Uani 1 1 d . . .
C1 C 0.04004(13) 0.7616(2) 0.11341(12) 0.0239(5) Uani 1 1 d . . .
C2 C -0.03455(15) 0.7057(3) 0.08212(16) 0.0384(7) Uani 1 1 d . . .
H2 H -0.0407 0.6111 0.0850 0.046 Uiso 1 1 calc R . .
C3 C -0.10019(15) 0.7870(3) 0.04658(17) 0.0440(7) Uani 1 1 d . . .
H3 H -0.1511 0.7480 0.0249 0.053 Uiso 1 1 calc R . .
C4 C -0.09179(16) 0.9235(3) 0.04261(15) 0.0418(7) Uani 1 1 d . . .
H4 H -0.1368 0.9790 0.0182 0.050 Uiso 1 1 calc R . .
C5 C -0.01816(16) 0.9800(3) 0.07404(16) 0.0426(7) Uani 1 1 d . . .
H5 H -0.0126 1.0749 0.0715 0.051 Uiso 1 1 calc R . .
C6 C 0.04834(15) 0.8999(3) 0.10956(14) 0.0338(6) Uani 1 1 d . . .
H6 H 0.0991 0.9396 0.1310 0.041 Uiso 1 1 calc R . .
C7 C 0.09894(12) 0.4991(2) 0.17962(12) 0.0234(5) Uani 1 1 d . . .
C8 C 0.10883(14) 0.3748(2) 0.15444(14) 0.0305(6) Uani 1 1 d . . .
H8 H 0.1267 0.3701 0.1187 0.037 Uiso 1 1 calc R . .
C9 C 0.09267(15) 0.2576(3) 0.18115(16) 0.0396(7) Uani 1 1 d . . .
H9 H 0.1008 0.1725 0.1645 0.048 Uiso 1 1 calc R . .
C10 C 0.06492(16) 0.2630(3) 0.23156(17) 0.0440(7) Uani 1 1 d . . .
H10 H 0.0536 0.1820 0.2494 0.053 Uiso 1 1 calc R . .
C11 C 0.05365(16) 0.3859(3) 0.25595(16) 0.0439(7) Uani 1 1 d . . .
H11 H 0.0335 0.3896 0.2900 0.053 Uiso 1 1 calc R . .
C12 C 0.07147(15) 0.5047(3) 0.23131(14) 0.0348(6) Uani 1 1 d . . .
H12 H 0.0650 0.5893 0.2495 0.042 Uiso 1 1 calc R . .
C13 C 0.14657(13) 0.6152(2) 0.07689(12) 0.0231(5) Uani 1 1 d . . .
C14 C 0.21196(14) 0.5357(3) 0.09109(13) 0.0274(5) Uani 1 1 d . . .
H14 H 0.2440 0.5028 0.1390 0.033 Uiso 1 1 calc R . .
C15 C 0.23032(14) 0.5048(3) 0.03585(13) 0.0308(6) Uani 1 1 d . . .
H15 H 0.2742 0.4488 0.0456 0.037 Uiso 1 1 calc R . .
C16 C 0.18504(15) 0.5551(3) -0.03374(14) 0.0327(6) Uani 1 1 d . . .
H16 H 0.1982 0.5347 -0.0716 0.039 Uiso 1 1 calc R . .
C17 C 0.12089(15) 0.6347(3) -0.04791(13) 0.0332(6) Uani 1 1 d . . .
H17 H 0.0900 0.6694 -0.0956 0.040 Uiso 1 1 calc R . .
C18 C 0.10107(14) 0.6646(3) 0.00668(13) 0.0285(5) Uani 1 1 d . . .
H18 H 0.0564 0.7188 -0.0037 0.034 Uiso 1 1 calc R . .
C19 C 0.32782(13) 1.0217(2) 0.38398(12) 0.0241(5) Uani 1 1 d . . .
C20 C 0.28164(14) 1.1107(3) 0.32922(14) 0.0329(6) Uani 1 1 d . . .
H20 H 0.2606 1.0843 0.2796 0.040 Uiso 1 1 calc R . .
C21 C 0.26616(17) 1.2381(3) 0.34687(16) 0.0408(7) Uani 1 1 d . . .
H21 H 0.2348 1.2995 0.3093 0.049 Uiso 1 1 calc R . .
C22 C 0.29639(16) 1.2759(3) 0.41928(17) 0.0405(7) Uani 1 1 d . . .
H22 H 0.2853 1.3632 0.4312 0.049 Uiso 1 1 calc R . .
C23 C 0.34216(15) 1.1884(3) 0.47391(15) 0.0350(6) Uani 1 1 d . . .
H23 H 0.3628 1.2153 0.5235 0.042 Uiso 1 1 calc R . .
C24 C 0.35834(14) 1.0607(3) 0.45688(13) 0.0295(5) Uani 1 1 d . . .
H24 H 0.3901 1.0001 0.4947 0.035 Uiso 1 1 calc R . .
C25 C 0.38070(14) 0.7519(2) 0.44084(13) 0.0278(5) Uani 1 1 d . . .
C26 C 0.45907(16) 0.7250(3) 0.48689(16) 0.0427(7) Uani 1 1 d . . .
H26 H 0.4984 0.7597 0.4758 0.051 Uiso 1 1 calc R . .
C27 C 0.48043(19) 0.6476(3) 0.54915(17) 0.0555(9) Uani 1 1 d . . .
H27 H 0.5343 0.6293 0.5806 0.067 Uiso 1 1 calc R . .
C28 C 0.4231(2) 0.5973(3) 0.56524(17) 0.0522(8) Uani 1 1 d . . .
H28 H 0.4377 0.5449 0.6081 0.063 Uiso 1 1 calc R . .
C29 C 0.34511(19) 0.6226(3) 0.51957(15) 0.0445(7) Uani 1 1 d . . .
H29 H 0.3060 0.5871 0.5307 0.053 Uiso 1 1 calc R . .
C30 C 0.32359(16) 0.6996(3) 0.45753(14) 0.0359(6) Uani 1 1 d . . .
H30 H 0.2696 0.7170 0.4261 0.043 Uiso 1 1 calc R . .
C31 C 0.43703(13) 0.8798(3) 0.34733(13) 0.0285(5) Uani 1 1 d . . .
C32 C 0.47119(14) 1.0053(3) 0.35375(14) 0.0340(6) Uani 1 1 d . . .
H32 H 0.4509 1.0818 0.3671 0.041 Uiso 1 1 calc R . .
C33 C 0.53551(16) 1.0185(4) 0.34044(15) 0.0460(8) Uani 1 1 d . . .
H33 H 0.5597 1.1042 0.3456 0.055 Uiso 1 1 calc R . .
C34 C 0.56418(16) 0.9089(4) 0.32003(15) 0.0512(9) Uani 1 1 d . . .
H34 H 0.6077 0.9193 0.3104 0.061 Uiso 1 1 calc R . .
C35 C 0.53029(16) 0.7836(4) 0.31333(16) 0.0496(8) Uani 1 1 d . . .
H35 H 0.5506 0.7077 0.2995 0.059 Uiso 1 1 calc R . .
C36 C 0.46677(15) 0.7687(3) 0.32684(15) 0.0395(7) Uani 1 1 d . . .
H36 H 0.4433 0.6824 0.3222 0.047 Uiso 1 1 calc R . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 1.746(2) . ?
Ru1 N2 1.872(2) . ?
Ru1 Cl1 2.3523(6) . ?
Ru1 P1 2.4470(6) . ?
Ru1 P2 2.4534(6) . ?
P1 C1 1.803(2) . ?
P1 C13 1.808(2) . ?
P1 C7 1.819(2) . ?
P2 C19 1.810(2) . ?
P2 C31 1.816(2) . ?
P2 C25 1.822(3) . ?
F1 B1 1.374(4) . ?
F2 B1 1.375(3) . ?
F3 B1 1.371(4) . ?
F4 B1 1.389(4) . ?
O1 N1 1.155(3) . ?
O2 N2 1.162(3) . ?
C1 C6 1.385(3) . ?
C1 C2 1.386(3) . ?
C2 C3 1.386(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.368(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.384(3) . ?
C7 C12 1.396(3) . ?
C8 C9 1.382(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.392(3) . ?
C13 C14 1.394(3) . ?
C14 C15 1.378(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.385(3) . ?
C19 C24 1.396(3) . ?
C20 C21 1.384(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.371(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.384(4) . ?
C25 C30 1.394(4) . ?
C26 C27 1.388(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.375(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.383(4) . ?
C31 C36 1.394(4) . ?
C32 C33 1.392(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.370(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(4) . ?
C35 H35 0.9500 . ?
C36 H36 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
N1 Ru1 N2 102.67(10) . . ?
N1 Ru1 Cl1 151.17(7) . . ?
N2 Ru1 Cl1 106.14(7) . . ?
N1 Ru1 P1 92.87(7) . . ?
N2 Ru1 P1 92.21(6) . . ?
Cl1 Ru1 P1 85.13(2) . . ?
N1 Ru1 P2 92.99(7) . . ?
N2 Ru1 P2 90.15(6) . . ?
Cl1 Ru1 P2 87.93(2) . . ?
P1 Ru1 P2 173.05(2) . . ?
C1 P1 C13 105.89(11) . . ?
C1 P1 C7 107.04(11) . . ?
C13 P1 C7 106.85(11) . . ?
C1 P1 Ru1 116.56(8) . . ?
C13 P1 Ru1 109.96(7) . . ?
C7 P1 Ru1 110.04(7) . . ?
C19 P2 C31 106.42(11) . . ?
C19 P2 C25 106.30(11) . . ?
C31 P2 C25 106.23(11) . . ?
C19 P2 Ru1 115.19(8) . . ?
C31 P2 Ru1 111.14(8) . . ?
C25 P2 Ru1 111.02(8) . . ?
O1 N1 Ru1 178.9(2) . . ?
O2 N2 Ru1 134.78(19) . . ?
F3 B1 F1 109.6(3) . . ?
F3 B1 F2 110.0(2) . . ?
F1 B1 F2 108.8(3) . . ?
F3 B1 F4 110.8(3) . . ?
F1 B1 F4 109.4(3) . . ?
F2 B1 F4 108.2(2) . . ?
C6 C1 C2 119.3(2) . . ?
C6 C1 P1 119.46(18) . . ?
C2 C1 P1 120.97(19) . . ?
C1 C2 C3 120.4(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 119.5(2) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C8 C7 C12 119.4(2) . . ?
C8 C7 P1 122.00(19) . . ?
C12 C7 P1 118.53(19) . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 119.6(3) . . ?
C11 C12 H12 120.2 . . ?
C7 C12 H12 120.2 . . ?
C18 C13 C14 119.2(2) . . ?
C18 C13 P1 122.28(18) . . ?
C14 C13 P1 118.52(18) . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.2(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 119.8(2) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.6(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C13 120.0(2) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C20 C19 C24 119.8(2) . . ?
C20 C19 P2 119.56(18) . . ?
C24 C19 P2 120.66(19) . . ?
C21 C20 C19 120.0(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 119.9(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 119.8(2) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
C26 C25 C30 119.2(2) . . ?
C26 C25 P2 121.6(2) . . ?
C30 C25 P2 119.15(19) . . ?
C25 C26 C27 120.3(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 120.1(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 120.3(3) . . ?
C29 C30 H30 119.9 . . ?
C25 C30 H30 119.9 . . ?
C32 C31 C36 119.7(2) . . ?
C32 C31 P2 121.5(2) . . ?
C36 C31 P2 118.7(2) . . ?
C31 C32 C33 119.4(3) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 120.4(3) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 119.8(3) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C31 120.2(3) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ru1 P1 C1 -107.19(11) . . . . ?
N2 Ru1 P1 C1 150.00(11) . . . . ?
Cl1 Ru1 P1 C1 43.98(9) . . . . ?
P2 Ru1 P1 C1 40.2(2) . . . . ?
N1 Ru1 P1 C13 13.29(11) . . . . ?
N2 Ru1 P1 C13 -89.52(11) . . . . ?
Cl1 Ru1 P1 C13 164.46(8) . . . . ?
P2 Ru1 P1 C13 160.73(19) . . . . ?
N1 Ru1 P1 C7 130.72(11) . . . . ?
N2 Ru1 P1 C7 27.92(11) . . . . ?
Cl1 Ru1 P1 C7 -78.10(8) . . . . ?
P2 Ru1 P1 C7 -81.8(2) . . . . ?
N1 Ru1 P2 C19 108.87(11) . . . . ?
N2 Ru1 P2 C19 -148.44(11) . . . . ?
Cl1 Ru1 P2 C19 -42.29(9) . . . . ?
P1 Ru1 P2 C19 -38.6(2) . . . . ?
N1 Ru1 P2 C31 -12.25(12) . . . . ?
N2 Ru1 P2 C31 90.44(11) . . . . ?
Cl1 Ru1 P2 C31 -163.41(9) . . . . ?
P1 Ru1 P2 C31 -159.69(19) . . . . ?
N1 Ru1 P2 C25 -130.26(11) . . . . ?
N2 Ru1 P2 C25 -27.57(11) . . . . ?
Cl1 Ru1 P2 C25 78.58(9) . . . . ?
P1 Ru1 P2 C25 82.3(2) . . . . ?
N2 Ru1 N1 O1 84(12) . . . . ?
Cl1 Ru1 N1 O1 -94(12) . . . . ?
P1 Ru1 N1 O1 -9(12) . . . . ?
P2 Ru1 N1 O1 175(100) . . . . ?
N1 Ru1 N2 O2 3.2(3) . . . . ?
Cl1 Ru1 N2 O2 -177.8(2) . . . . ?
P1 Ru1 N2 O2 96.6(3) . . . . ?
P2 Ru1 N2 O2 -89.9(3) . . . . ?
C13 P1 C1 C6 -87.3(2) . . . . ?
C7 P1 C1 C6 158.9(2) . . . . ?
Ru1 P1 C1 C6 35.3(2) . . . . ?
C13 P1 C1 C2 87.0(2) . . . . ?
C7 P1 C1 C2 -26.7(2) . . . . ?
Ru1 P1 C1 C2 -150.37(19) . . . . ?
C6 C1 C2 C3 0.7(4) . . . . ?
P1 C1 C2 C3 -173.6(2) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C2 C1 C6 C5 -0.4(4) . . . . ?
P1 C1 C6 C5 174.0(2) . . . . ?
C4 C5 C6 C1 -0.2(4) . . . . ?
C1 P1 C7 C8 124.1(2) . . . . ?
C13 P1 C7 C8 11.0(2) . . . . ?
Ru1 P1 C7 C8 -108.34(18) . . . . ?
C1 P1 C7 C12 -59.7(2) . . . . ?
C13 P1 C7 C12 -172.76(18) . . . . ?
Ru1 P1 C7 C12 67.89(19) . . . . ?
C12 C7 C8 C9 -0.9(3) . . . . ?
P1 C7 C8 C9 175.27(19) . . . . ?
C7 C8 C9 C10 1.5(4) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C9 C10 C11 C12 -1.3(4) . . . . ?
C10 C11 C12 C7 1.9(4) . . . . ?
C8 C7 C12 C11 -0.8(4) . . . . ?
P1 C7 C12 C11 -177.1(2) . . . . ?
C1 P1 C13 C18 1.3(2) . . . . ?
C7 P1 C13 C18 115.1(2) . . . . ?
Ru1 P1 C13 C18 -125.47(19) . . . . ?
C1 P1 C13 C14 178.70(19) . . . . ?
C7 P1 C13 C14 -67.4(2) . . . . ?
Ru1 P1 C13 C14 52.0(2) . . . . ?
C18 C13 C14 C15 -1.1(4) . . . . ?
P1 C13 C14 C15 -178.62(19) . . . . ?
C13 C14 C15 C16 1.5(4) . . . . ?
C14 C15 C16 C17 -0.9(4) . . . . ?
C15 C16 C17 C18 -0.2(4) . . . . ?
C16 C17 C18 C13 0.7(4) . . . . ?
C14 C13 C18 C17 0.0(4) . . . . ?
P1 C13 C18 C17 177.43(19) . . . . ?
C31 P2 C19 C20 86.3(2) . . . . ?
C25 P2 C19 C20 -160.74(19) . . . . ?
Ru1 P2 C19 C20 -37.3(2) . . . . ?
C31 P2 C19 C24 -91.8(2) . . . . ?
C25 P2 C19 C24 21.2(2) . . . . ?
Ru1 P2 C19 C24 144.57(17) . . . . ?
C24 C19 C20 C21 0.3(4) . . . . ?
P2 C19 C20 C21 -177.8(2) . . . . ?
C19 C20 C21 C22 -0.5(4) . . . . ?
C20 C21 C22 C23 0.5(4) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C22 C23 C24 C19 0.0(4) . . . . ?
C20 C19 C24 C23 0.0(4) . . . . ?
P2 C19 C24 C23 178.11(19) . . . . ?
C19 P2 C25 C26 -101.3(2) . . . . ?
C31 P2 C25 C26 11.7(3) . . . . ?
Ru1 P2 C25 C26 132.7(2) . . . . ?
C19 P2 C25 C30 77.1(2) . . . . ?
C31 P2 C25 C30 -169.8(2) . . . . ?
Ru1 P2 C25 C30 -48.9(2) . . . . ?
C30 C25 C26 C27 -0.4(4) . . . . ?
P2 C25 C26 C27 178.0(2) . . . . ?
C25 C26 C27 C28 -0.1(5) . . . . ?
C26 C27 C28 C29 0.5(5) . . . . ?
C27 C28 C29 C30 -0.5(5) . . . . ?
C28 C29 C30 C25 0.1(4) . . . . ?
C26 C25 C30 C29 0.4(4) . . . . ?
P2 C25 C30 C29 -178.1(2) . . . . ?
C19 P2 C31 C32 -2.0(2) . . . . ?
C25 P2 C31 C32 -115.0(2) . . . . ?
Ru1 P2 C31 C32 124.10(19) . . . . ?
C19 P2 C31 C36 -178.6(2) . . . . ?
C25 P2 C31 C36 68.4(2) . . . . ?
Ru1 P2 C31 C36 -52.5(2) . . . . ?
C36 C31 C32 C33 -0.7(4) . . . . ?
P2 C31 C32 C33 -177.3(2) . . . . ?
C31 C32 C33 C34 1.0(4) . . . . ?
C32 C33 C34 C35 -0.9(4) . . . . ?
C33 C34 C35 C36 0.4(5) . . . . ?
C34 C35 C36 C31 -0.1(4) . . . . ?
C32 C31 C36 C35 0.3(4) . . . . ?
P2 C31 C36 C35 177.0(2) . . . . ?


_audit_block_code                Ru_Cl_(NO)2_(PPh3)2_BF4_pn320_gallien
_audit_creation_method           'form98_non/compatible with shelxl97-2'

_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 Cl N2 O2 P2 Ru, B F4'
_chemical_formula_sum            'C36 H30 B Cl F4 N2 O2 P2 Ru'
_chemical_formula_weight         807.89 #?# (Cohen, 1996)
_chemical_melting_point          ? #?# in K!

_cell_formula_units_Z            4 #?# adjust to _chemical_formula_[]

_exptl_crystal_density_diffrn    1.537
_exptl_crystal_F_000             1632 #?# check!
_database_code_depnum_ccdc_archive 'CCDC 985278'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_rv114

_audit_update_record             
;
5-Dec-2013
;
_chemical_name_common            '[RuCl(NO)2(PiPr3)2]BF4'
_chemical_compound_source        ?

_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.15 #?# in millimeters
_exptl_crystal_size_mid          0.09 #?# in millimeters
_exptl_crystal_size_min          0.03 #?# in millimeters
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_meas      ?
_exptl_special_details           ?
_audit_creation_date             ? #?# style: 18-Aug-1998

_diffrn_ambient_temperature      100(2) #?# in K
_diffrn_source_type              'Bruker TXS'
_diffrn_source_power             2.5 #?# in kW
_diffrn_source_voltage           50 #?# in kV
_diffrn_source_current           50 #?# in mA
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_collimation    0.8_mm
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8Venture'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_detector_area_resol_mean ?

_diffrn_special_details          ?
_diffrn_orient_matrix_type       ?
_diffrn_orient_matrix_UB_11      ?
_diffrn_orient_matrix_UB_12      ?
_diffrn_orient_matrix_UB_13      ?
_diffrn_orient_matrix_UB_21      ?
_diffrn_orient_matrix_UB_22      ?
_diffrn_orient_matrix_UB_23      ?
_diffrn_orient_matrix_UB_31      ?
_diffrn_orient_matrix_UB_32      ?
_diffrn_orient_matrix_UB_33      ?


_cell_length_a                   8.0664(6)
_cell_length_b                   12.7931(9)
_cell_length_c                   14.3849(11)
_cell_angle_alpha                114.416(4)
_cell_angle_beta                 91.746(5)
_cell_angle_gamma                91.295(5)
_cell_volume                     1350.04(17)
_cell_measurement_temperature    100(2) #?# in K
_cell_measurement_reflns_used    9922
_cell_measurement_theta_min      2.7825
_cell_measurement_theta_max      23.3145
_cell_special_details            ?

_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6304
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'

_diffrn_reflns_number            42763 #xl
_diffrn_reflns_av_R_equivalents  0.0964 #xl
_diffrn_reflns_av_sigmaI/netI    0.0592 #xl
_diffrn_reflns_limit_h_min       -9 #xl
_diffrn_reflns_limit_h_max       9 #xl
_diffrn_reflns_limit_k_min       -15 #xl
_diffrn_reflns_limit_k_max       15 #xl
_diffrn_reflns_limit_l_min       -16 #xl
_diffrn_reflns_limit_l_max       16 #xl
_diffrn_reflns_theta_min         2.86 #xl
_diffrn_reflns_theta_max         24.86 #xl
_diffrn_measured_fraction_theta_max 0.972 #xl
_diffrn_reflns_theta_full        24.86 #xl
_diffrn_measured_fraction_theta_full 0.972 #xl

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_reflns_number_total             4583 #xl
_reflns_number_gt                3522 #xl
_reflns_threshold_expression     >2sigma(I) #xl
_reflns_special_details          ?
_refine_ls_structure_factor_coef Fsqd #xl
_refine_ls_matrix_type           full #xl
_refine_ls_weighting_scheme      calc #xl
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0925P)²+13.0395P] where P=(Fo²+2Fc²)/3' #xl
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none #xl
_refine_ls_extinction_coef       ? #xl
_refine_ls_abs_structure_details ? #xl
_refine_ls_abs_structure_Flack   ? #xl
_refine_ls_number_reflns         4583 #xl
_refine_ls_number_parameters     254 #xl
_refine_ls_number_restraints     0 #xl
_refine_ls_R_factor_all          0.1002 #xl
_refine_ls_R_factor_gt           0.0724 #xl
_refine_ls_wR_factor_ref         0.2042 #xl
_refine_ls_wR_factor_gt          0.1837 #xl
_refine_ls_goodness_of_fit_ref   1.059 #xl
_refine_ls_restrained_S_all      1.059 #xl
_refine_ls_shift/su_max          0.000 #xl
_refine_ls_shift/su_mean         0.000 #xl
_refine_diff_density_max         2.149 #xl
_refine_diff_density_min         -1.466 #xl
_refine_diff_density_rms         0.162 #xl

_refine_special_details          
;
The fluorine atoms of the counterion are disordered. Thus, the atoms were
divided into two groups using the PART instruction. Both parts were refined
isotropically.
;

_computing_data_collection       'Bruker Instrument Service v3.0.27'
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  
;
Sheldrick, G. M. (2008).
Acta Cryst. A64, 112--122.
;

_computing_molecular_graphics    ?


_computing_publication_material  ?



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 0.26561(8) 0.25373(5) 0.25970(5) 0.0260(2) Uani 1 1 d . . .
Cl1 Cl 0.4176(4) 0.3465(2) 0.4188(2) 0.0640(8) Uani 1 1 d . . .
P1 P 0.3008(3) 0.43683(17) 0.24396(17) 0.0306(5) Uani 1 1 d . . .
P2 P 0.2930(3) 0.07951(17) 0.29058(16) 0.0276(5) Uani 1 1 d . . .
O1 O 0.2936(11) 0.1270(6) 0.0447(6) 0.066(2) Uani 1 1 d . . .
O2 O -0.0894(8) 0.2495(6) 0.2580(6) 0.0538(18) Uani 1 1 d . . .
N1 N 0.2855(12) 0.1765(6) 0.1290(6) 0.049(2) Uani 1 1 d . . .
N2 N 0.0449(10) 0.2681(6) 0.2866(6) 0.0420(18) Uani 1 1 d . . .
C1 C 0.1393(14) 0.4596(9) 0.1609(8) 0.055(3) Uani 1 1 d . . .
H1 H 0.0512 0.5040 0.2067 0.066 Uiso 1 1 calc R . .
C2 C 0.2043(17) 0.5338(10) 0.1067(9) 0.070(4) Uani 1 1 d . . .
H2A H 0.2589 0.6045 0.1573 0.106 Uiso 1 1 calc R . .
H2B H 0.1111 0.5532 0.0722 0.106 Uiso 1 1 calc R . .
H2C H 0.2842 0.4906 0.0562 0.106 Uiso 1 1 calc R . .
C3 C 0.0548(14) 0.3521(9) 0.0818(8) 0.058(3) Uani 1 1 d . . .
H3A H 0.0124 0.3043 0.1149 0.087 Uiso 1 1 calc R . .
H3B H 0.1346 0.3091 0.0311 0.087 Uiso 1 1 calc R . .
H3C H -0.0376 0.3729 0.0477 0.087 Uiso 1 1 calc R . .
C4 C 0.2777(12) 0.5603(7) 0.3702(7) 0.041(2) Uani 1 1 d . . .
H4 H 0.3743 0.5596 0.4152 0.050 Uiso 1 1 calc R . .
C5 C 0.1236(14) 0.5484(9) 0.4224(8) 0.058(3) Uani 1 1 d . . .
H5A H 0.1194 0.4730 0.4249 0.087 Uiso 1 1 calc R . .
H5B H 0.0252 0.5557 0.3842 0.087 Uiso 1 1 calc R . .
H5C H 0.1261 0.6088 0.4921 0.087 Uiso 1 1 calc R . .
C6 C 0.2862(14) 0.6750(8) 0.3649(8) 0.053(3) Uani 1 1 d . . .
H6A H 0.3870 0.6816 0.3311 0.080 Uiso 1 1 calc R . .
H6B H 0.2886 0.7362 0.4342 0.080 Uiso 1 1 calc R . .
H6C H 0.1886 0.6822 0.3260 0.080 Uiso 1 1 calc R . .
C7 C 0.5082(12) 0.4585(8) 0.2063(8) 0.047(2) Uani 1 1 d . . .
H7 H 0.5081 0.5308 0.1955 0.056 Uiso 1 1 calc R . .
C8 C 0.6450(12) 0.4728(10) 0.2844(10) 0.065(3) Uani 1 1 d . . .
H8A H 0.6221 0.5374 0.3489 0.098 Uiso 1 1 calc R . .
H8B H 0.7509 0.4879 0.2598 0.098 Uiso 1 1 calc R . .
H8C H 0.6511 0.4023 0.2956 0.098 Uiso 1 1 calc R . .
C9 C 0.5476(17) 0.3595(11) 0.1027(9) 0.077(4) Uani 1 1 d . . .
H9A H 0.4594 0.3515 0.0516 0.115 Uiso 1 1 calc R . .
H9B H 0.5546 0.2876 0.1112 0.115 Uiso 1 1 calc R . .
H9C H 0.6538 0.3772 0.0799 0.115 Uiso 1 1 calc R . .
C10 C 0.1391(12) -0.0363(8) 0.2179(8) 0.047(2) Uani 1 1 d . . .
H10 H 0.0455 -0.0278 0.2642 0.056 Uiso 1 1 calc R . .
C11 C 0.2021(14) -0.1575(8) 0.1894(9) 0.060(3) Uani 1 1 d . . .
H11A H 0.2505 -0.1628 0.2506 0.089 Uiso 1 1 calc R . .
H11B H 0.2868 -0.1732 0.1384 0.089 Uiso 1 1 calc R . .
H11C H 0.1094 -0.2139 0.1611 0.089 Uiso 1 1 calc R . .
C12 C 0.0628(14) -0.0316(8) 0.1215(9) 0.057(3) Uani 1 1 d . . .
H12A H 0.0222 0.0454 0.1378 0.086 Uiso 1 1 calc R . .
H12B H -0.0298 -0.0883 0.0946 0.086 Uiso 1 1 calc R . .
H12C H 0.1470 -0.0488 0.0700 0.086 Uiso 1 1 calc R . .
C13 C 0.2636(12) 0.1097(8) 0.4274(7) 0.041(2) Uani 1 1 d . . .
H13 H 0.3566 0.1632 0.4690 0.049 Uiso 1 1 calc R . .
C14 C 0.1027(14) 0.1684(10) 0.4641(8) 0.058(3) Uani 1 1 d . . .
H14A H 0.0990 0.2380 0.4515 0.086 Uiso 1 1 calc R . .
H14B H 0.0958 0.1892 0.5375 0.086 Uiso 1 1 calc R . .
H14C H 0.0089 0.1162 0.4271 0.086 Uiso 1 1 calc R . .
C15 C 0.2704(13) 0.0002(8) 0.4466(8) 0.049(2) Uani 1 1 d . . .
H15A H 0.3750 -0.0374 0.4227 0.074 Uiso 1 1 calc R . .
H15B H 0.1770 -0.0523 0.4095 0.074 Uiso 1 1 calc R . .
H15C H 0.2637 0.0205 0.5200 0.074 Uiso 1 1 calc R . .
C16 C 0.5003(11) 0.0234(8) 0.2647(7) 0.039(2) Uani 1 1 d . . .
H16 H 0.4959 -0.0531 0.2680 0.047 Uiso 1 1 calc R . .
C17 C 0.6369(12) 0.0949(9) 0.3405(8) 0.052(3) Uani 1 1 d . . .
H17A H 0.6083 0.1060 0.4096 0.078 Uiso 1 1 calc R . .
H17B H 0.6492 0.1698 0.3375 0.078 Uiso 1 1 calc R . .
H17C H 0.7416 0.0552 0.3235 0.078 Uiso 1 1 calc R . .
C18 C 0.5420(7) 0.0014(6) 0.1553(5) 0.074(4) Uani 1 1 d . . .
H18A H 0.4529 -0.0462 0.1078 0.112 Uiso 1 1 calc R . .
H18B H 0.6466 -0.0385 0.1385 0.112 Uiso 1 1 calc R . .
H18C H 0.5533 0.0749 0.1494 0.112 Uiso 1 1 calc R . .
B1 B 0.7447(7) 0.7462(6) 0.2230(5) 0.056(3) Uani 1 1 d R . .
F1 F 0.8530(7) 0.6764(6) 0.2307(5) 0.113(8) Uiso 0.51(3) 1 d PR A 1
F2 F 0.6256(7) 0.7774(6) 0.2867(5) 0.095(7) Uiso 0.51(3) 1 d PR A 1
F3 F 0.7771(7) 0.8004(6) 0.1537(5) 0.142(10) Uiso 0.51(3) 1 d PR A 1
F1B F 0.8264(7) 0.6483(6) 0.2058(5) 0.100(7) Uiso 0.49(3) 1 d PR A 2
F2B F 0.5948(7) 0.7371(6) 0.2484(5) 0.121(8) Uiso 0.49(3) 1 d PR A 2
F3B F 0.7445(7) 0.7655(6) 0.1425(5) 0.145(10) Uiso 0.49(3) 1 d PR A 2
F4 F 0.8375(7) 0.8435(6) 0.2877(5) 0.171(5) Uani 1 1 d R A .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 1.740(8) . ?
Ru1 N2 1.831(8) . ?
Ru1 Cl1 2.380(2) . ?
Ru1 P1 2.456(2) . ?
Ru1 P2 2.459(2) . ?
P1 C7 1.824(9) . ?
P1 C1 1.849(10) . ?
P1 C4 1.868(9) . ?
P2 C16 1.823(9) . ?
P2 C10 1.840(9) . ?
P2 C13 1.867(9) . ?
O1 N1 1.117(10) . ?
O2 N2 1.131(9) . ?
C1 C3 1.506(14) . ?
C1 C2 1.549(15) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C6 1.501(13) . ?
C4 C5 1.508(14) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.503(15) . ?
C7 C9 1.553(14) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.524(14) . ?
C10 C11 1.534(13) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.512(13) . ?
C13 C15 1.537(12) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.516(13) . ?
C16 C18 1.530(10) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
B1 F3B 1.2805 . ?
B1 F2B 1.2901 . ?
B1 F1 1.2972 . ?
B1 F2 1.3000 . ?
B1 F1B 1.3617 . ?
B1 F4 1.3905 . ?
B1 F3 1.4573 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N2 109.0(4) . . ?
N1 Ru1 Cl1 143.7(3) . . ?
N2 Ru1 Cl1 107.2(3) . . ?
N1 Ru1 P1 91.4(2) . . ?
N2 Ru1 P1 95.6(2) . . ?
Cl1 Ru1 P1 85.88(8) . . ?
N1 Ru1 P2 91.7(2) . . ?
N2 Ru1 P2 94.8(2) . . ?
Cl1 Ru1 P2 84.53(8) . . ?
P1 Ru1 P2 167.53(7) . . ?
C7 P1 C1 111.1(5) . . ?
C7 P1 C4 104.7(4) . . ?
C1 P1 C4 103.3(5) . . ?
C7 P1 Ru1 112.6(3) . . ?
C1 P1 Ru1 113.8(3) . . ?
C4 P1 Ru1 110.5(3) . . ?
C16 P2 C10 108.9(4) . . ?
C16 P2 C13 105.1(4) . . ?
C10 P2 C13 105.1(5) . . ?
C16 P2 Ru1 111.7(3) . . ?
C10 P2 Ru1 114.0(3) . . ?
C13 P2 Ru1 111.5(3) . . ?
O1 N1 Ru1 178.0(9) . . ?
O2 N2 Ru1 149.2(8) . . ?
C3 C1 C2 108.4(9) . . ?
C3 C1 P1 115.5(7) . . ?
C2 C1 P1 112.6(8) . . ?
C3 C1 H1 106.6 . . ?
C2 C1 H1 106.6 . . ?
P1 C1 H1 106.6 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 C4 C5 110.4(8) . . ?
C6 C4 P1 113.4(7) . . ?
C5 C4 P1 112.9(6) . . ?
C6 C4 H4 106.5 . . ?
C5 C4 H4 106.5 . . ?
P1 C4 H4 106.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C9 109.7(9) . . ?
C8 C7 P1 114.7(7) . . ?
C9 C7 P1 110.7(7) . . ?
C8 C7 H7 107.1 . . ?
C9 C7 H7 107.1 . . ?
P1 C7 H7 107.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C11 108.1(8) . . ?
C12 C10 P2 115.6(7) . . ?
C11 C10 P2 114.0(7) . . ?
C12 C10 H10 106.2 . . ?
C11 C10 H10 106.2 . . ?
P2 C10 H10 106.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C15 109.9(8) . . ?
C14 C13 P2 111.6(7) . . ?
C15 C13 P2 112.0(6) . . ?
C14 C13 H13 107.7 . . ?
C15 C13 H13 107.7 . . ?
P2 C13 H13 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 111.2(7) . . ?
C17 C16 P2 115.4(7) . . ?
C18 C16 P2 109.7(5) . . ?
C17 C16 H16 106.7 . . ?
C18 C16 H16 106.7 . . ?
P2 C16 H16 106.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F3B B1 F2B 110.5 . . ?
F3B B1 F1 117.3 . . ?
F2B B1 F1 118.6 . . ?
F3B B1 F2 122.4 . . ?
F2B B1 F2 27.6 . . ?
F1 B1 F2 119.2 . . ?
F3B B1 F1B 109.4 . . ?
F2B B1 F1B 110.5 . . ?
F1 B1 F1B 18.6 . . ?
F2 B1 F1B 120.7 . . ?
F3B B1 F4 98.0 . . ?
F2B B1 F4 116.2 . . ?
F1 B1 F4 93.4 . . ?
F2 B1 F4 89.0 . . ?
F1B B1 F4 111.6 . . ?
F3B B1 F3 18.6 . . ?
F2B B1 F3 119.8 . . ?
F1 B1 F3 117.9 . . ?
F2 B1 F3 122.2 . . ?
F1B B1 F3 116.2 . . ?
F4 B1 F3 79.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ru1 P1 C7 -66.4(5) . . . . ?
N2 Ru1 P1 C7 -175.7(4) . . . . ?
Cl1 Ru1 P1 C7 77.4(4) . . . . ?
P2 Ru1 P1 C7 37.5(5) . . . . ?
N1 Ru1 P1 C1 61.2(5) . . . . ?
N2 Ru1 P1 C1 -48.1(5) . . . . ?
Cl1 Ru1 P1 C1 -155.0(4) . . . . ?
P2 Ru1 P1 C1 165.1(5) . . . . ?
N1 Ru1 P1 C4 176.8(4) . . . . ?
N2 Ru1 P1 C4 67.5(4) . . . . ?
Cl1 Ru1 P1 C4 -39.4(3) . . . . ?
P2 Ru1 P1 C4 -79.3(5) . . . . ?
N1 Ru1 P2 C16 67.2(4) . . . . ?
N2 Ru1 P2 C16 176.5(4) . . . . ?
Cl1 Ru1 P2 C16 -76.6(3) . . . . ?
P1 Ru1 P2 C16 -36.7(5) . . . . ?
N1 Ru1 P2 C10 -56.8(5) . . . . ?
N2 Ru1 P2 C10 52.5(5) . . . . ?
Cl1 Ru1 P2 C10 159.4(4) . . . . ?
P1 Ru1 P2 C10 -160.7(5) . . . . ?
N1 Ru1 P2 C13 -175.5(4) . . . . ?
N2 Ru1 P2 C13 -66.3(4) . . . . ?
Cl1 Ru1 P2 C13 40.6(3) . . . . ?
P1 Ru1 P2 C13 80.6(5) . . . . ?
N2 Ru1 N1 O1 7(21) . . . . ?
Cl1 Ru1 N1 O1 -174(100) . . . . ?
P1 Ru1 N1 O1 -89(21) . . . . ?
P2 Ru1 N1 O1 103(21) . . . . ?
N1 Ru1 N2 O2 0.9(13) . . . . ?
Cl1 Ru1 N2 O2 -178.3(12) . . . . ?
P1 Ru1 N2 O2 94.3(13) . . . . ?
P2 Ru1 N2 O2 -92.5(13) . . . . ?
C7 P1 C1 C3 103.8(9) . . . . ?
C4 P1 C1 C3 -144.4(9) . . . . ?
Ru1 P1 C1 C3 -24.5(10) . . . . ?
C7 P1 C1 C2 -21.5(10) . . . . ?
C4 P1 C1 C2 90.3(9) . . . . ?
Ru1 P1 C1 C2 -149.9(7) . . . . ?
C7 P1 C4 C6 62.4(8) . . . . ?
C1 P1 C4 C6 -54.0(8) . . . . ?
Ru1 P1 C4 C6 -176.1(6) . . . . ?
C7 P1 C4 C5 -171.1(7) . . . . ?
C1 P1 C4 C5 72.6(8) . . . . ?
Ru1 P1 C4 C5 -49.5(8) . . . . ?
C1 P1 C7 C8 164.6(8) . . . . ?
C4 P1 C7 C8 53.7(9) . . . . ?
Ru1 P1 C7 C8 -66.4(8) . . . . ?
C1 P1 C7 C9 -70.6(9) . . . . ?
C4 P1 C7 C9 178.6(8) . . . . ?
Ru1 P1 C7 C9 58.4(8) . . . . ?
C16 P2 C10 C12 -102.6(8) . . . . ?
C13 P2 C10 C12 145.2(8) . . . . ?
Ru1 P2 C10 C12 22.9(9) . . . . ?
C16 P2 C10 C11 23.5(9) . . . . ?
C13 P2 C10 C11 -88.7(9) . . . . ?
Ru1 P2 C10 C11 149.0(7) . . . . ?
C16 P2 C13 C14 174.2(7) . . . . ?
C10 P2 C13 C14 -70.9(8) . . . . ?
Ru1 P2 C13 C14 53.0(8) . . . . ?
C16 P2 C13 C15 -62.1(8) . . . . ?
C10 P2 C13 C15 52.8(8) . . . . ?
Ru1 P2 C13 C15 176.7(6) . . . . ?
C10 P2 C16 C17 -162.6(7) . . . . ?
C13 P2 C16 C17 -50.4(8) . . . . ?
Ru1 P2 C16 C17 70.6(7) . . . . ?
C10 P2 C16 C18 70.8(7) . . . . ?
C13 P2 C16 C18 -177.0(6) . . . . ?
Ru1 P2 C16 C18 -56.0(6) . . . . ?

_audit_block_code                '[RuCl(NO)2(PiPr3)2]BF4_rv114_gallien'
_audit_creation_method           'form98_non/compatible with shelxl97-2'

_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H42 Cl N2 O2 P2 Ru, B F4'
_chemical_formula_sum            'C18 H42 B Cl F4 N2 O2 P2 Ru'
_chemical_formula_weight         603.81 #?# (Cohen, 1996)
_chemical_melting_point          ? #?# in K!

_cell_formula_units_Z            2 #?# adjust to _chemical_formula_[]

_exptl_crystal_density_diffrn    1.485
_exptl_crystal_F_000             624 #?# check!
_database_code_depnum_ccdc_archive 'CCDC 985279'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_pn390 #?# MeasurementCode


_audit_update_record             
;
15-May-2012
;

_chemical_name_common            '[RuBr(NO)2(PPh3)2]BF4'
_chemical_compound_source        ?


_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.25 #?# in millimeters
_exptl_crystal_size_mid          0.22 #?# in millimeters
_exptl_crystal_size_min          0.18 #?# in millimeters
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_meas      ?
_exptl_special_details           ?
_audit_creation_date             17-Nov-11

_diffrn_ambient_temperature      173(2) #?# in K
_diffrn_source_type              'FR 591 generator'
_diffrn_source_power             3.025 #?# in kW
_diffrn_source_voltage           55.00 #?# in kV
_diffrn_source_current           55.00 #?# in mA
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  'MONTEL, graded multilayered X-ray optics'
_diffrn_radiation_collimation    0.20
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD; rotation images; thick slices'
_diffrn_detector_area_resol_mean 9
_kl_diffrn_measurement_scan_angle phi/omega-scan

_diffrn_special_details          ?

_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0188062
_diffrn_orient_matrix_UB_12      -0.0252596
_diffrn_orient_matrix_UB_13      0.0519781
_diffrn_orient_matrix_UB_21      -0.0460021
_diffrn_orient_matrix_UB_22      0.0458260
_diffrn_orient_matrix_UB_23      0.0002215
_diffrn_orient_matrix_UB_31      -0.0301716
_diffrn_orient_matrix_UB_32      -0.0856147
_diffrn_orient_matrix_UB_33      -0.0152170


_cell_length_a                   19.2932(3)
_cell_length_b                   9.96620(10)
_cell_length_c                   20.7107(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.9370(10)
_cell_angle_gamma                90.00
_cell_volume                     3550.20(8)
_cell_measurement_temperature    173(2) #?# in K
_cell_measurement_reflns_used    14511
_cell_measurement_theta_min      3.134
_cell_measurement_theta_max      27.485
_cell_special_details            ?

_exptl_absorpt_coefficient_mu    1.714
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_diffrn_reflns_number            28118 #xl
_diffrn_reflns_av_R_equivalents  0.0359 #xl
_diffrn_reflns_av_sigmaI/netI    0.0311 #xl
_diffrn_reflns_limit_h_min       -25 #xl
_diffrn_reflns_limit_h_max       23 #xl
_diffrn_reflns_limit_k_min       -12 #xl
_diffrn_reflns_limit_k_max       12 #xl
_diffrn_reflns_limit_l_min       -26 #xl
_diffrn_reflns_limit_l_max       26 #xl
_diffrn_reflns_theta_min         3.15 #xl
_diffrn_reflns_theta_max         27.50 #xl
_diffrn_measured_fraction_theta_max 0.996 #xl
_diffrn_reflns_theta_full        27.50 #xl
_diffrn_measured_fraction_theta_full 0.996 #xl

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_reflns_number_total             8113 #xl
_reflns_number_gt                6515 #xl
_reflns_threshold_expression     >2sigma(I) #xl
_reflns_special_details          ?
#?# "A description of reflection data not covered by the other data
#?# names. It should include details of the Friedel pairs."

_refine_ls_structure_factor_coef Fsqd #xl
_refine_ls_matrix_type           full #xl
_refine_ls_weighting_scheme      calc #xl
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0313P)²+2.6960P] where P=(Fo²+2Fc²)/3' #xl
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none #xl
_refine_ls_extinction_coef       ? #xl
_refine_ls_abs_structure_details ? #xl
_refine_ls_abs_structure_Flack   ? #xl
_refine_ls_number_reflns         8113 #xl
_refine_ls_number_parameters     442 #xl
_refine_ls_number_restraints     0 #xl
_refine_ls_R_factor_all          0.0453 #xl
_refine_ls_R_factor_gt           0.0303 #xl
_refine_ls_wR_factor_ref         0.0745 #xl
_refine_ls_wR_factor_gt          0.0684 #xl
_refine_ls_goodness_of_fit_ref   1.013 #xl
_refine_ls_restrained_S_all      1.013 #xl
_refine_ls_shift/su_max          0.001 #xl
_refine_ls_shift/su_mean         0.000 #xl
_refine_diff_density_max         0.845 #xl
_refine_diff_density_min         -0.808 #xl
_refine_diff_density_rms         0.065 #xl

_refine_special_details          ?

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_structure_solution    
;
'SHELXS-97 (G. M. Sheldrick. University of Göttingen, Germany, 1997)'
;

_computing_structure_refinement  
'SHELXL-97 (G. M. Sheldrick. University of Göttingen, 97-2 version)'

_computing_molecular_graphics    ?


_computing_publication_material  ?


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 0.010507(10) 0.251527(19) 0.254512(9) 0.02519(6) Uani 1 1 d . . .
Br1 Br 0.145353(14) 0.16166(3) 0.296203(14) 0.04336(8) Uani 1 1 d . . .
P1 P 0.01029(3) 0.14497(6) 0.36122(3) 0.02777(13) Uani 1 1 d . . .
P2 P 0.02731(3) 0.34652(6) 0.15355(3) 0.02441(12) Uani 1 1 d . . .
O2 O -0.02937(13) 0.5011(2) 0.29549(11) 0.0514(5) Uani 1 1 d . . .
O1 O -0.15256(11) 0.1969(2) 0.16194(12) 0.0600(6) Uani 1 1 d . . .
N2 N 0.01037(13) 0.4194(2) 0.29305(11) 0.0371(5) Uani 1 1 d . . .
N1 N -0.08735(12) 0.2130(2) 0.19845(12) 0.0418(5) Uani 1 1 d . . .
C1 C 0.05580(13) -0.0186(2) 0.38471(12) 0.0287(5) Uani 1 1 d . . .
C2 C 0.10001(13) -0.0559(3) 0.45684(13) 0.0328(5) Uani 1 1 d . . .
H2 H 0.1074 0.0054 0.4946 0.039 Uiso 1 1 calc R . .
C3 C 0.13319(15) -0.1828(3) 0.47340(15) 0.0406(6) Uani 1 1 d . . .
H3 H 0.1633 -0.2082 0.5226 0.049 Uiso 1 1 calc R . .
C4 C 0.12279(17) -0.2719(3) 0.41907(17) 0.0451(7) Uani 1 1 d . . .
H4 H 0.1459 -0.3583 0.4308 0.054 Uiso 1 1 calc R . .
C5 C 0.07845(18) -0.2356(3) 0.34697(16) 0.0454(7) Uani 1 1 d . . .
H5 H 0.0709 -0.2975 0.3095 0.055 Uiso 1 1 calc R . .
C6 C 0.04525(15) -0.1088(3) 0.32988(14) 0.0380(6) Uani 1 1 d . . .
H6 H 0.0153 -0.0837 0.2806 0.046 Uiso 1 1 calc R . .
C7 C 0.05939(14) 0.2500(2) 0.44133(13) 0.0319(5) Uani 1 1 d . . .
C8 C 0.02670(19) 0.2740(3) 0.48773(16) 0.0493(7) Uani 1 1 d . . .
H8 H -0.0232 0.2388 0.4768 0.059 Uiso 1 1 calc R . .
C9 C 0.0671(2) 0.3499(4) 0.55048(18) 0.0644(9) Uani 1 1 d . . .
H9 H 0.0450 0.3657 0.5825 0.077 Uiso 1 1 calc R . .
C10 C 0.1393(2) 0.4020(3) 0.56586(17) 0.0594(9) Uani 1 1 d . . .
H10 H 0.1667 0.4538 0.6085 0.071 Uiso 1 1 calc R . .
C11 C 0.17192(18) 0.3795(3) 0.51993(16) 0.0509(8) Uani 1 1 d . . .
H11 H 0.2214 0.4162 0.5308 0.061 Uiso 1 1 calc R . .
C12 C 0.13236(15) 0.3028(3) 0.45751(15) 0.0417(6) Uani 1 1 d . . .
H12 H 0.1551 0.2866 0.4260 0.050 Uiso 1 1 calc R . .
C13 C -0.08897(14) 0.1233(3) 0.34767(12) 0.0337(6) Uani 1 1 d . . .
C14 C -0.11721(15) -0.0017(3) 0.35408(14) 0.0390(6) Uani 1 1 d . . .
H14 H -0.0839 -0.0777 0.3680 0.047 Uiso 1 1 calc R . .
C15 C -0.19480(16) -0.0148(4) 0.33987(15) 0.0513(8) Uani 1 1 d . . .
H15 H -0.2142 -0.0999 0.3446 0.062 Uiso 1 1 calc R . .
C16 C -0.24333(16) 0.0942(4) 0.31921(16) 0.0575(9) Uani 1 1 d . . .
H16 H -0.2962 0.0839 0.3091 0.069 Uiso 1 1 calc R . .
C17 C -0.21569(18) 0.2187(4) 0.31299(17) 0.0586(9) Uani 1 1 d . . .
H17 H -0.2493 0.2943 0.2993 0.070 Uiso 1 1 calc R . .
C18 C -0.13846(16) 0.2332(3) 0.32687(16) 0.0477(7) Uani 1 1 d . . .
H18 H -0.1195 0.3187 0.3221 0.057 Uiso 1 1 calc R . .
C19 C 0.07458(13) 0.2420(2) 0.11396(12) 0.0272(5) Uani 1 1 d . . .
C20 C 0.05992(15) 0.1044(3) 0.10727(14) 0.0370(6) Uani 1 1 d . . .
H20 H 0.0291 0.0647 0.1272 0.044 Uiso 1 1 calc R . .
C21 C 0.09071(18) 0.0260(3) 0.07119(16) 0.0475(7) Uani 1 1 d . . .
H21 H 0.0811 -0.0679 0.0668 0.057 Uiso 1 1 calc R . .
C22 C 0.13504(18) 0.0826(3) 0.04159(15) 0.0475(7) Uani 1 1 d . . .
H22 H 0.1555 0.0278 0.0167 0.057 Uiso 1 1 calc R . .
C23 C 0.14963(18) 0.2181(3) 0.04802(17) 0.0486(7) Uani 1 1 d . . .
H23 H 0.1800 0.2572 0.0274 0.058 Uiso 1 1 calc R . .
C24 C 0.11975(16) 0.2983(3) 0.08486(15) 0.0395(6) Uani 1 1 d . . .
H24 H 0.1305 0.3918 0.0899 0.047 Uiso 1 1 calc R . .
C25 C 0.08144(13) 0.5035(2) 0.18088(12) 0.0277(5) Uani 1 1 d . . .
C26 C 0.15919(14) 0.5001(3) 0.23335(14) 0.0383(6) Uani 1 1 d . . .
H26 H 0.1837 0.4166 0.2524 0.046 Uiso 1 1 calc R . .
C27 C 0.20034(16) 0.6184(3) 0.25747(16) 0.0475(7) Uani 1 1 d . . .
H27 H 0.2535 0.6156 0.2922 0.057 Uiso 1 1 calc R . .
C28 C 0.16489(18) 0.7400(3) 0.23160(17) 0.0478(7) Uani 1 1 d . . .
H28 H 0.1933 0.8210 0.2490 0.057 Uiso 1 1 calc R . .
C29 C 0.08816(18) 0.7441(3) 0.18035(17) 0.0448(7) Uani 1 1 d . . .
H29 H 0.0637 0.8282 0.1628 0.054 Uiso 1 1 calc R . .
C30 C 0.04621(15) 0.6263(3) 0.15413(14) 0.0356(6) Uani 1 1 d . . .
H30 H -0.0064 0.6297 0.1180 0.043 Uiso 1 1 calc R . .
C31 C -0.06748(13) 0.3862(2) 0.07996(12) 0.0266(5) Uani 1 1 d . . .
C32 C -0.09079(14) 0.3375(2) 0.01029(12) 0.0316(5) Uani 1 1 d . . .
H32 H -0.0560 0.2856 -0.0005 0.038 Uiso 1 1 calc R . .
C33 C -0.16511(15) 0.3652(3) -0.04343(13) 0.0374(6) Uani 1 1 d . . .
H33 H -0.1815 0.3312 -0.0910 0.045 Uiso 1 1 calc R . .
C34 C -0.21546(14) 0.4421(3) -0.02808(13) 0.0371(6) Uani 1 1 d . . .
H34 H -0.2663 0.4608 -0.0651 0.045 Uiso 1 1 calc R . .
C35 C -0.19194(13) 0.4919(3) 0.04108(13) 0.0344(6) Uani 1 1 d . . .
H35 H -0.2262 0.5465 0.0512 0.041 Uiso 1 1 calc R . .
C36 C -0.11886(13) 0.4622(2) 0.09538(13) 0.0316(5) Uani 1 1 d . . .
H36 H -0.1035 0.4936 0.1432 0.038 Uiso 1 1 calc R . .
F1 F 0.57485(11) 0.4398(2) 0.36072(10) 0.0646(5) Uani 1 1 d . . .
F2 F 0.64690(12) 0.42626(19) 0.30109(10) 0.0650(5) Uani 1 1 d . . .
F3 F 0.60428(13) 0.2391(2) 0.32931(15) 0.0832(7) Uani 1 1 d . . .
F4 F 0.69847(10) 0.3593(3) 0.41739(10) 0.0740(6) Uani 1 1 d . . .
B1 B 0.63150(18) 0.3667(3) 0.35283(18) 0.0418(7) Uani 1 1 d . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 1.753(2) . ?
Ru1 N2 1.854(2) . ?
Ru1 P2 2.4470(6) . ?
Ru1 P1 2.4537(6) . ?
Ru1 Br1 2.5062(3) . ?
P1 C1 1.811(2) . ?
P1 C13 1.818(2) . ?
P1 C7 1.823(2) . ?
P2 C19 1.807(2) . ?
P2 C31 1.816(2) . ?
P2 C25 1.823(2) . ?
O2 N2 1.135(3) . ?
O1 N1 1.148(3) . ?
C1 C6 1.389(4) . ?
C1 C2 1.394(3) . ?
C2 C3 1.389(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.375(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.388(4) . ?
C7 C12 1.394(4) . ?
C8 C9 1.397(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.387(4) . ?
C13 C14 1.390(4) . ?
C14 C15 1.395(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.369(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.384(4) . ?
C19 C20 1.394(3) . ?
C20 C21 1.387(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.374(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.387(3) . ?
C25 C26 1.398(3) . ?
C26 C27 1.382(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.376(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.377(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.390(3) . ?
C31 C36 1.395(3) . ?
C32 C33 1.387(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
F1 B1 1.383(4) . ?
F2 B1 1.370(4) . ?
F3 B1 1.378(4) . ?
F4 B1 1.377(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N2 105.75(11) . . ?
N1 Ru1 P2 92.21(7) . . ?
N2 Ru1 P2 92.59(7) . . ?
N1 Ru1 P1 93.50(7) . . ?
N2 Ru1 P1 90.11(6) . . ?
P2 Ru1 P1 172.78(2) . . ?
N1 Ru1 Br1 142.03(9) . . ?
N2 Ru1 Br1 112.20(7) . . ?
P2 Ru1 Br1 85.064(15) . . ?
P1 Ru1 Br1 87.712(16) . . ?
C1 P1 C13 106.46(12) . . ?
C1 P1 C7 106.49(11) . . ?
C13 P1 C7 106.58(12) . . ?
C1 P1 Ru1 115.68(8) . . ?
C13 P1 Ru1 110.10(8) . . ?
C7 P1 Ru1 111.04(8) . . ?
C19 P2 C31 105.54(10) . . ?
C19 P2 C25 107.45(11) . . ?
C31 P2 C25 106.93(11) . . ?
C19 P2 Ru1 117.00(8) . . ?
C31 P2 Ru1 109.18(8) . . ?
C25 P2 Ru1 110.23(8) . . ?
O2 N2 Ru1 143.0(2) . . ?
O1 N1 Ru1 175.3(2) . . ?
C6 C1 C2 119.7(2) . . ?
C6 C1 P1 119.30(18) . . ?
C2 C1 P1 120.97(19) . . ?
C3 C2 C1 119.8(2) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 120.1(2) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C8 C7 C12 119.6(2) . . ?
C8 C7 P1 121.1(2) . . ?
C12 C7 P1 119.2(2) . . ?
C7 C8 C9 120.0(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 119.9(3) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C18 C13 C14 119.5(2) . . ?
C18 C13 P1 118.9(2) . . ?
C14 C13 P1 121.5(2) . . ?
C13 C14 C15 119.5(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 120.3(3) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C24 C19 C20 119.7(2) . . ?
C24 C19 P2 120.69(19) . . ?
C20 C19 P2 119.39(19) . . ?
C21 C20 C19 119.4(3) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 C20 120.8(3) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 119.9(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C19 C24 C23 120.2(3) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C30 C25 C26 119.4(2) . . ?
C30 C25 P2 121.65(18) . . ?
C26 C25 P2 118.83(19) . . ?
C27 C26 C25 119.9(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 120.5(3) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 119.8(3) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C30 120.6(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C25 C30 C29 119.7(2) . . ?
C25 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C36 119.9(2) . . ?
C32 C31 P2 121.65(18) . . ?
C36 C31 P2 118.43(17) . . ?
C33 C32 C31 119.6(2) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C34 C33 C32 120.3(2) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 120.1(2) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 120.1(2) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C31 120.0(2) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
F2 B1 F4 110.0(3) . . ?
F2 B1 F3 107.8(3) . . ?
F4 B1 F3 109.4(3) . . ?
F2 B1 F1 109.1(2) . . ?
F4 B1 F1 111.0(3) . . ?
F3 B1 F1 109.4(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ru1 P1 C1 102.85(12) . . . . ?
N2 Ru1 P1 C1 -151.37(11) . . . . ?
P2 Ru1 P1 C1 -39.3(2) . . . . ?
Br1 Ru1 P1 C1 -39.15(8) . . . . ?
N1 Ru1 P1 C13 -17.86(13) . . . . ?
N2 Ru1 P1 C13 87.92(12) . . . . ?
P2 Ru1 P1 C13 -160.04(18) . . . . ?
Br1 Ru1 P1 C13 -159.86(10) . . . . ?
N1 Ru1 P1 C7 -135.66(12) . . . . ?
N2 Ru1 P1 C7 -29.88(11) . . . . ?
P2 Ru1 P1 C7 82.2(2) . . . . ?
Br1 Ru1 P1 C7 82.34(9) . . . . ?
N1 Ru1 P2 C19 -100.95(12) . . . . ?
N2 Ru1 P2 C19 153.17(11) . . . . ?
P1 Ru1 P2 C19 41.3(2) . . . . ?
Br1 Ru1 P2 C19 41.10(8) . . . . ?
N1 Ru1 P2 C31 18.75(12) . . . . ?
N2 Ru1 P2 C31 -87.13(11) . . . . ?
P1 Ru1 P2 C31 160.97(18) . . . . ?
Br1 Ru1 P2 C31 160.80(8) . . . . ?
N1 Ru1 P2 C25 135.93(12) . . . . ?
N2 Ru1 P2 C25 30.05(11) . . . . ?
P1 Ru1 P2 C25 -81.85(19) . . . . ?
Br1 Ru1 P2 C25 -82.02(8) . . . . ?
N1 Ru1 N2 O2 4.4(3) . . . . ?
P2 Ru1 N2 O2 97.5(3) . . . . ?
P1 Ru1 N2 O2 -89.2(3) . . . . ?
Br1 Ru1 N2 O2 -176.8(3) . . . . ?
N2 Ru1 N1 O1 15(3) . . . . ?
P2 Ru1 N1 O1 -78(3) . . . . ?
P1 Ru1 N1 O1 107(3) . . . . ?
Br1 Ru1 N1 O1 -163(3) . . . . ?
C13 P1 C1 C6 83.4(2) . . . . ?
C7 P1 C1 C6 -163.12(19) . . . . ?
Ru1 P1 C1 C6 -39.2(2) . . . . ?
C13 P1 C1 C2 -95.5(2) . . . . ?
C7 P1 C1 C2 18.0(2) . . . . ?
Ru1 P1 C1 C2 141.85(17) . . . . ?
C6 C1 C2 C3 0.0(4) . . . . ?
P1 C1 C2 C3 178.91(19) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C4 C5 C6 C1 -0.5(4) . . . . ?
C2 C1 C6 C5 0.2(4) . . . . ?
P1 C1 C6 C5 -178.8(2) . . . . ?
C1 P1 C7 C8 -99.8(2) . . . . ?
C13 P1 C7 C8 13.6(3) . . . . ?
Ru1 P1 C7 C8 133.5(2) . . . . ?
C1 P1 C7 C12 77.8(2) . . . . ?
C13 P1 C7 C12 -168.8(2) . . . . ?
Ru1 P1 C7 C12 -48.9(2) . . . . ?
C12 C7 C8 C9 -0.4(4) . . . . ?
P1 C7 C8 C9 177.1(2) . . . . ?
C7 C8 C9 C10 0.6(5) . . . . ?
C8 C9 C10 C11 -0.1(5) . . . . ?
C9 C10 C11 C12 -0.4(5) . . . . ?
C10 C11 C12 C7 0.6(4) . . . . ?
C8 C7 C12 C11 -0.1(4) . . . . ?
P1 C7 C12 C11 -177.7(2) . . . . ?
C1 P1 C13 C18 -178.1(2) . . . . ?
C7 P1 C13 C18 68.5(2) . . . . ?
Ru1 P1 C13 C18 -52.0(2) . . . . ?
C1 P1 C13 C14 -1.5(2) . . . . ?
C7 P1 C13 C14 -114.8(2) . . . . ?
Ru1 P1 C13 C14 124.63(19) . . . . ?
C18 C13 C14 C15 -0.3(4) . . . . ?
P1 C13 C14 C15 -177.0(2) . . . . ?
C13 C14 C15 C16 0.5(4) . . . . ?
C14 C15 C16 C17 -0.7(4) . . . . ?
C15 C16 C17 C18 0.8(5) . . . . ?
C14 C13 C18 C17 0.5(4) . . . . ?
P1 C13 C18 C17 177.2(2) . . . . ?
C16 C17 C18 C13 -0.7(5) . . . . ?
C31 P2 C19 C24 90.2(2) . . . . ?
C25 P2 C19 C24 -23.6(2) . . . . ?
Ru1 P2 C19 C24 -148.18(18) . . . . ?
C31 P2 C19 C20 -84.3(2) . . . . ?
C25 P2 C19 C20 161.81(19) . . . . ?
Ru1 P2 C19 C20 37.3(2) . . . . ?
C24 C19 C20 C21 -0.2(4) . . . . ?
P2 C19 C20 C21 174.4(2) . . . . ?
C19 C20 C21 C22 -0.4(4) . . . . ?
C20 C21 C22 C23 0.4(5) . . . . ?
C21 C22 C23 C24 0.3(5) . . . . ?
C20 C19 C24 C23 0.9(4) . . . . ?
P2 C19 C24 C23 -173.6(2) . . . . ?
C22 C23 C24 C19 -0.9(5) . . . . ?
C19 P2 C25 C30 121.7(2) . . . . ?
C31 P2 C25 C30 8.8(2) . . . . ?
Ru1 P2 C25 C30 -109.79(19) . . . . ?
C19 P2 C25 C26 -62.2(2) . . . . ?
C31 P2 C25 C26 -175.07(19) . . . . ?
Ru1 P2 C25 C26 66.4(2) . . . . ?
C30 C25 C26 C27 -0.7(4) . . . . ?
P2 C25 C26 C27 -176.9(2) . . . . ?
C25 C26 C27 C28 1.6(4) . . . . ?
C26 C27 C28 C29 -1.1(4) . . . . ?
C27 C28 C29 C30 -0.4(4) . . . . ?
C26 C25 C30 C29 -0.8(4) . . . . ?
P2 C25 C30 C29 175.3(2) . . . . ?
C28 C29 C30 C25 1.3(4) . . . . ?
C19 P2 C31 C32 0.4(2) . . . . ?
C25 P2 C31 C32 114.6(2) . . . . ?
Ru1 P2 C31 C32 -126.13(19) . . . . ?
C19 P2 C31 C36 177.39(19) . . . . ?
C25 P2 C31 C36 -68.4(2) . . . . ?
Ru1 P2 C31 C36 50.8(2) . . . . ?
C36 C31 C32 C33 0.1(4) . . . . ?
P2 C31 C32 C33 177.0(2) . . . . ?
C31 C32 C33 C34 0.8(4) . . . . ?
C32 C33 C34 C35 0.0(4) . . . . ?
C33 C34 C35 C36 -1.6(4) . . . . ?
C34 C35 C36 C31 2.4(4) . . . . ?
C32 C31 C36 C35 -1.6(4) . . . . ?
P2 C31 C36 C35 -178.65(19) . . . . ?

_audit_block_code                Ru_Br_(NO)2_PPh3_BF4_pn390_gallien
_audit_creation_method           'form98_non/compatible with shelxl97-2'

_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 Br N2 O2 P2 Ru, B F4'
_chemical_formula_sum            'C36 H30 B Br F4 N2 O2 P2 Ru'
_chemical_formula_weight         852.35 #?# (Cohen, 1996)
_chemical_melting_point          ? #?# in K!

_cell_formula_units_Z            4 #?# adjust to _chemical_formula_[]

_exptl_crystal_density_diffrn    1.595
_exptl_crystal_F_000             1704 #?# check!
_database_code_depnum_ccdc_archive 'CCDC 985280'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_qn031 #?# MeasurementCode

_audit_update_record             
;
18-May-2012
;

_chemical_name_common            '[RuBr(NO)2(PPh2Bn)2]BF4'
_chemical_compound_source        
;
Synthese
;

_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.044
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_meas      ?
_exptl_special_details           ?
_audit_creation_date             20-Jan-2012

_diffrn_ambient_temperature      173(2) #?# in K
_diffrn_source_type              'FR 591 generator'
_diffrn_source_power             3.025 #?# in kW
_diffrn_source_voltage           55.00 #?# in kV
_diffrn_source_current           55.00 #?# in mA
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  'MONTEL, graded multilayered X-ray optics'
_diffrn_radiation_collimation    0.20
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD; rotation images; thick slices'
_diffrn_detector_area_resol_mean 9
_kl_diffrn_measurement_scan_angle omega-scan
_kl_diffrn_measurement_scan_step_degree 1.4
_kl_diffrn_measurement_scan_time_per_degree 40
_kl_diffrn_measurement_detector_distance 30

_diffrn_special_details          ?
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0320612
_diffrn_orient_matrix_UB_21      0.0079002
_diffrn_orient_matrix_UB_31      0.0687737
_diffrn_orient_matrix_UB_12      0.0436244
_diffrn_orient_matrix_UB_22      0.0039710
_diffrn_orient_matrix_UB_32      0.0198808
_diffrn_orient_matrix_UB_13      -0.0034854
_diffrn_orient_matrix_UB_23      0.0726866
_diffrn_orient_matrix_UB_33      -0.0068704


_cell_length_a                   13.1175(2)
_cell_length_b                   20.7878(3)
_cell_length_c                   13.6911(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.1940(10)
_cell_angle_gamma                90.00
_cell_volume                     3730.61(10)
_cell_measurement_temperature    173(2) #?# in K
_cell_measurement_reflns_used    15906
_cell_measurement_theta_min      3.134
_cell_measurement_theta_max      27.485
_cell_special_details            ?


_exptl_absorpt_coefficient_mu    1.634
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

# Sheldrick, G.M. SADABS. Version 2. Multi-Scan Absorption Correction Program.
# University of G\"ottingen, Germany, 2001.
#
# \m \\times r = xxx, Tmin/Tmax = yyy

_diffrn_reflns_number            29667 #xl
_diffrn_reflns_av_R_equivalents  0.0445 #xl
_diffrn_reflns_av_sigmaI/netI    0.0409 #xl
_diffrn_reflns_limit_h_min       -17 #xl
_diffrn_reflns_limit_h_max       17 #xl
_diffrn_reflns_limit_k_min       -24 #xl
_diffrn_reflns_limit_k_max       27 #xl
_diffrn_reflns_limit_l_min       -17 #xl
_diffrn_reflns_limit_l_max       17 #xl
_diffrn_reflns_theta_min         3.14 #xl
_diffrn_reflns_theta_max         27.48 #xl
_diffrn_measured_fraction_theta_max 0.998 #xl
_diffrn_reflns_theta_full        27.48 #xl
_diffrn_measured_fraction_theta_full 0.998 #xl

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_reflns_number_total             8530 #xl
_reflns_number_gt                6420 #xl
_reflns_threshold_expression     >2sigma(I) #xl
_reflns_special_details          ?
#?# "A description of reflection data not covered by the other data
#?# names. It should include details of the Friedel pairs."

_refine_ls_structure_factor_coef Fsqd #xl
_refine_ls_matrix_type           full #xl
_refine_ls_weighting_scheme      calc #xl
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0481P)²+7.1248P] where P=(Fo²+2Fc²)/3' #xl
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none #xl
_refine_ls_extinction_coef       ? #xl
_refine_ls_abs_structure_details ? #xl
_refine_ls_abs_structure_Flack   ? #xl
_refine_ls_number_reflns         8530 #xl
_refine_ls_number_parameters     424 #xl
_refine_ls_number_restraints     0 #xl
_refine_ls_R_factor_all          0.0679 #xl
_refine_ls_R_factor_gt           0.0447 #xl
_refine_ls_wR_factor_ref         0.1163 #xl
_refine_ls_wR_factor_gt          0.1048 #xl
_refine_ls_goodness_of_fit_ref   1.037 #xl
_refine_ls_restrained_S_all      1.037 #xl
_refine_ls_shift/su_max          0.001 #xl
_refine_ls_shift/su_mean         0.000 #xl
_refine_diff_density_max         1.876 #xl
_refine_diff_density_min         -0.918 #xl
_refine_diff_density_rms         0.091 #xl

_refine_special_details          
;
The flourine atoms of the counterion are disordered.
Thus, the atoms were divided into two groups using the PART instruction.
The atoms of both parts were refined isotropically.
;

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    
;
SHELXS-97 (G. M. Sheldrick. University of Göttingen, Germany, 1997)
;

_computing_structure_refinement  
'SHELXL-97 (G. M. Sheldrick. University of Göttingen, 97-2 version)'

_computing_molecular_graphics    ?


_computing_publication_material  ?

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 0.28209(2) 0.435385(13) 0.20535(2) 0.02722(9) Uani 1 1 d . . .
Br1 Br 0.46243(3) 0.47831(2) 0.18987(3) 0.04819(13) Uani 1 1 d . . .
P1 P 0.34365(7) 0.35453(4) 0.09465(7) 0.0284(2) Uani 1 1 d . . .
P2 P 0.26302(7) 0.53225(5) 0.30131(7) 0.0309(2) Uani 1 1 d . . .
O1 O 0.0972(2) 0.46186(16) 0.0874(2) 0.0460(7) Uani 1 1 d . . .
O2 O 0.2150(3) 0.34837(15) 0.3561(2) 0.0561(8) Uani 1 1 d . . .
N1 N 0.1755(2) 0.45541(16) 0.1274(2) 0.0347(7) Uani 1 1 d . . .
N2 N 0.2568(3) 0.38125(16) 0.3023(2) 0.0381(7) Uani 1 1 d . . .
C1 C 0.2494(3) 0.29489(17) 0.0571(3) 0.0297(7) Uani 1 1 d . . .
C2 C 0.2747(3) 0.24983(18) -0.0138(3) 0.0336(8) Uani 1 1 d . . .
H2 H 0.3424 0.2483 -0.0360 0.040 Uiso 1 1 calc R . .
C3 C 0.2026(3) 0.20758(18) -0.0519(3) 0.0392(9) Uani 1 1 d . . .
H3 H 0.2198 0.1779 -0.1014 0.047 Uiso 1 1 calc R . .
C4 C 0.1048(3) 0.20870(19) -0.0173(3) 0.0421(9) Uani 1 1 d . . .
H4 H 0.0549 0.1797 -0.0434 0.050 Uiso 1 1 calc R . .
C5 C 0.0791(3) 0.25171(19) 0.0552(3) 0.0419(9) Uani 1 1 d . . .
H5 H 0.0121 0.2518 0.0791 0.050 Uiso 1 1 calc R . .
C6 C 0.1518(3) 0.29465(18) 0.0927(3) 0.0361(8) Uani 1 1 d . . .
H6 H 0.1346 0.3239 0.1428 0.043 Uiso 1 1 calc R . .
C7 C 0.4515(3) 0.30917(17) 0.1431(3) 0.0317(8) Uani 1 1 d . . .
C8 C 0.5511(3) 0.3224(2) 0.1177(3) 0.0450(10) Uani 1 1 d . . .
H8 H 0.5634 0.3557 0.0722 0.054 Uiso 1 1 calc R . .
C9 C 0.6319(3) 0.2878(2) 0.1576(3) 0.0469(10) Uani 1 1 d . . .
H9 H 0.6996 0.2975 0.1403 0.056 Uiso 1 1 calc R . .
C10 C 0.6134(3) 0.2388(2) 0.2232(3) 0.0473(10) Uani 1 1 d . . .
H10 H 0.6687 0.2143 0.2500 0.057 Uiso 1 1 calc R . .
C11 C 0.5162(4) 0.2256(2) 0.2496(3) 0.0515(11) Uani 1 1 d . . .
H11 H 0.5045 0.1921 0.2952 0.062 Uiso 1 1 calc R . .
C12 C 0.4346(3) 0.26048(19) 0.2103(3) 0.0407(9) Uani 1 1 d . . .
H12 H 0.3672 0.2512 0.2292 0.049 Uiso 1 1 calc R . .
C13 C 0.3819(3) 0.39147(18) -0.0204(3) 0.0318(8) Uani 1 1 d . . .
H131 H 0.4438 0.4179 -0.0079 0.038 Uiso 1 1 calc R . .
H132 H 0.3988 0.3572 -0.0674 0.038 Uiso 1 1 calc R . .
C14 C 0.2981(3) 0.43317(17) -0.0645(2) 0.0297(7) Uani 1 1 d . . .
C15 C 0.3033(3) 0.49975(18) -0.0555(3) 0.0346(8) Uani 1 1 d . . .
H15 H 0.3607 0.5188 -0.0226 0.042 Uiso 1 1 calc R . .
C16 C 0.2262(3) 0.53852(19) -0.0938(3) 0.0369(9) Uani 1 1 d . . .
H16 H 0.2311 0.5839 -0.0876 0.044 Uiso 1 1 calc R . .
C17 C 0.1416(3) 0.5112(2) -0.1414(3) 0.0401(9) Uani 1 1 d . . .
H17 H 0.0882 0.5378 -0.1674 0.048 Uiso 1 1 calc R . .
C18 C 0.1353(3) 0.4455(2) -0.1507(3) 0.0414(10) Uani 1 1 d . . .
H18 H 0.0773 0.4267 -0.1831 0.050 Uiso 1 1 calc R . .
C19 C 0.2132(3) 0.40633(19) -0.1132(3) 0.0372(9) Uani 1 1 d . . .
H19 H 0.2085 0.3610 -0.1207 0.045 Uiso 1 1 calc R . .
C20 C 0.1394(3) 0.54245(18) 0.3536(3) 0.0313(8) Uani 1 1 d . . .
C21 C 0.0623(3) 0.49711(19) 0.3417(3) 0.0327(8) Uani 1 1 d . . .
H21 H 0.0753 0.4577 0.3093 0.039 Uiso 1 1 calc R . .
C22 C -0.0340(3) 0.5090(2) 0.3770(3) 0.0387(9) Uani 1 1 d . . .
H22 H -0.0868 0.4781 0.3679 0.046 Uiso 1 1 calc R . .
C23 C -0.0525(3) 0.5660(2) 0.4252(3) 0.0437(10) Uani 1 1 d . . .
H23 H -0.1182 0.5742 0.4493 0.052 Uiso 1 1 calc R . .
C24 C 0.0241(3) 0.6109(2) 0.4385(3) 0.0478(10) Uani 1 1 d . . .
H24 H 0.0112 0.6497 0.4726 0.057 Uiso 1 1 calc R . .
C25 C 0.1189(3) 0.5999(2) 0.4028(3) 0.0438(10) Uani 1 1 d . . .
H25 H 0.1709 0.6313 0.4115 0.053 Uiso 1 1 calc R . .
C26 C 0.2735(3) 0.60138(18) 0.2212(3) 0.0393(9) Uani 1 1 d . . .
C27 C 0.3594(4) 0.6406(2) 0.2215(4) 0.0569(13) Uani 1 1 d . . .
H27 H 0.4153 0.6325 0.2660 0.068 Uiso 1 1 calc R . .
C28 C 0.3626(5) 0.6918(2) 0.1559(5) 0.0741(17) Uani 1 1 d . . .
H28 H 0.4207 0.7190 0.1561 0.089 Uiso 1 1 calc R . .
C29 C 0.2820(6) 0.7031(2) 0.0909(4) 0.0750(19) Uani 1 1 d . . .
H29 H 0.2855 0.7379 0.0463 0.090 Uiso 1 1 calc R . .
C30 C 0.1972(5) 0.6650(2) 0.0897(4) 0.0620(14) Uani 1 1 d . . .
H30 H 0.1423 0.6730 0.0441 0.074 Uiso 1 1 calc R . .
C31 C 0.1918(4) 0.6143(2) 0.1555(3) 0.0486(11) Uani 1 1 d . . .
H31 H 0.1322 0.5884 0.1559 0.058 Uiso 1 1 calc R . .
C32 C 0.3597(3) 0.5439(2) 0.4002(3) 0.0385(9) Uani 1 1 d . . .
H321 H 0.4281 0.5404 0.3726 0.046 Uiso 1 1 calc R . .
H322 H 0.3529 0.5881 0.4262 0.046 Uiso 1 1 calc R . .
C33 C 0.3534(3) 0.4968(2) 0.4843(3) 0.0365(9) Uani 1 1 d . . .
C34 C 0.3913(3) 0.4349(2) 0.4773(3) 0.0426(10) Uani 1 1 d . . .
H34 H 0.4220 0.4216 0.4190 0.051 Uiso 1 1 calc R . .
C35 C 0.3848(3) 0.3921(2) 0.5547(3) 0.0527(11) Uani 1 1 d . . .
H35 H 0.4079 0.3491 0.5481 0.063 Uiso 1 1 calc R . .
C36 C 0.3446(3) 0.4124(3) 0.6418(3) 0.0549(12) Uani 1 1 d . . .
H36 H 0.3419 0.3837 0.6956 0.066 Uiso 1 1 calc R . .
C37 C 0.3085(3) 0.4741(3) 0.6502(3) 0.0535(12) Uani 1 1 d . . .
H37 H 0.2814 0.4880 0.7100 0.064 Uiso 1 1 calc R . .
C38 C 0.31164(12) 0.51599(8) 0.57190(12) 0.0450(10) Uani 1 1 d . . .
H38 H 0.2851 0.5583 0.5778 0.054 Uiso 1 1 calc R . .
B1 B 0.41453(12) 0.17547(8) 0.75869(12) 0.0483(12) Uiso 1 1 d R . .
F3 F 0.34438(12) 0.13545(8) 0.79818(12) 0.0647(7) Uiso 1 1 d R A .
F1A F 0.50754(12) 0.14775(8) 0.75253(12) 0.0720(12) Uiso 0.784(6) 1 d PR A 1
F2A F 0.38360(12) 0.18566(8) 0.65946(12) 0.0779(13) Uiso 0.784(6) 1 d PR A 1
F4A F 0.41259(12) 0.23557(8) 0.79456(12) 0.0939(16) Uiso 0.784(6) 1 d PR A 1
F1B F 0.49426(12) 0.13294(8) 0.71908(12) 0.065(4) Uiso 0.216(6) 1 d PR A 2
F2B F 0.38316(12) 0.22194(8) 0.70478(12) 0.065(4) Uiso 0.216(6) 1 d PR A 2
F4B F 0.45936(12) 0.20134(8) 0.85528(12) 0.050(4) Uiso 0.216(6) 1 d PR A 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 1.776(3) . ?
Ru1 N2 1.781(3) . ?
Ru1 P1 2.4224(9) . ?
Ru1 P2 2.4225(10) . ?
Ru1 Br1 2.5446(5) . ?
P1 C7 1.806(4) . ?
P1 C1 1.812(4) . ?
P1 C13 1.840(4) . ?
P2 C20 1.810(4) . ?
P2 C26 1.816(4) . ?
P2 C32 1.835(4) . ?
O1 N1 1.153(4) . ?
O2 N2 1.158(4) . ?
C1 C6 1.387(5) . ?
C1 C2 1.398(5) . ?
C2 C3 1.379(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.391(5) . ?
C7 C8 1.392(5) . ?
C8 C9 1.376(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.367(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.508(5) . ?
C13 H131 0.9900 . ?
C13 H132 0.9900 . ?
C14 C15 1.391(5) . ?
C14 C19 1.392(5) . ?
C15 C16 1.381(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(6) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.388(5) . ?
C20 C25 1.402(5) . ?
C21 C22 1.391(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.372(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.390(6) . ?
C26 C31 1.399(6) . ?
C27 C28 1.395(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.375(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.365(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.516(6) . ?
C32 H321 0.9900 . ?
C32 H322 0.9900 . ?
C33 C34 1.383(6) . ?
C33 C38 1.396(4) . ?
C34 C35 1.388(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.372(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
B1 F2B 1.2744 . ?
B1 F4A 1.3430 . ?
B1 F1A 1.3549 . ?
B1 F3 1.3672 . ?
B1 F2A 1.4188 . ?
B1 F1B 1.4875 . ?
B1 F4B 1.5246 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N2 115.53(15) . . ?
N1 Ru1 P1 93.45(10) . . ?
N2 Ru1 P1 95.96(11) . . ?
N1 Ru1 P2 92.06(10) . . ?
N2 Ru1 P2 95.46(11) . . ?
P1 Ru1 P2 163.72(3) . . ?
N1 Ru1 Br1 125.51(11) . . ?
N2 Ru1 Br1 118.95(11) . . ?
P1 Ru1 Br1 81.83(3) . . ?
P2 Ru1 Br1 82.49(3) . . ?
C7 P1 C1 105.30(17) . . ?
C7 P1 C13 107.31(17) . . ?
C1 P1 C13 104.36(17) . . ?
C7 P1 Ru1 114.06(12) . . ?
C1 P1 Ru1 114.33(12) . . ?
C13 P1 Ru1 110.76(12) . . ?
C20 P2 C26 103.63(18) . . ?
C20 P2 C32 107.25(17) . . ?
C26 P2 C32 105.96(19) . . ?
C20 P2 Ru1 115.13(13) . . ?
C26 P2 Ru1 108.56(13) . . ?
C32 P2 Ru1 115.31(14) . . ?
O1 N1 Ru1 168.3(3) . . ?
O2 N2 Ru1 162.4(3) . . ?
C6 C1 C2 119.3(3) . . ?
C6 C1 P1 122.1(3) . . ?
C2 C1 P1 118.5(3) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 119.5(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 120.7(4) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 119.7(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 120.1(4) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C12 C7 C8 119.0(3) . . ?
C12 C7 P1 118.7(3) . . ?
C8 C7 P1 122.3(3) . . ?
C9 C8 C7 120.9(4) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 119.4(4) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 120.5(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120.4(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 119.8(4) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
C14 C13 P1 111.4(2) . . ?
C14 C13 H131 109.4 . . ?
P1 C13 H131 109.4 . . ?
C14 C13 H132 109.4 . . ?
P1 C13 H132 109.4 . . ?
H131 C13 H132 108.0 . . ?
C15 C14 C19 118.5(3) . . ?
C15 C14 C13 120.3(3) . . ?
C19 C14 C13 121.2(3) . . ?
C16 C15 C14 121.0(4) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 120.1(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 119.6(4) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 120.5(4) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 120.4(4) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C21 C20 C25 118.8(3) . . ?
C21 C20 P2 122.3(3) . . ?
C25 C20 P2 118.8(3) . . ?
C20 C21 C22 120.4(4) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 119.8(4) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 120.3(4) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C20 120.5(4) . . ?
C24 C25 H25 119.7 . . ?
C20 C25 H25 119.7 . . ?
C27 C26 C31 119.4(4) . . ?
C27 C26 P2 122.8(4) . . ?
C31 C26 P2 117.8(3) . . ?
C26 C27 C28 119.3(5) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 120.4(5) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 120.9(5) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 119.6(5) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C26 120.4(5) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
C33 C32 P2 114.7(3) . . ?
C33 C32 H321 108.6 . . ?
P2 C32 H321 108.6 . . ?
C33 C32 H322 108.6 . . ?
P2 C32 H322 108.6 . . ?
H321 C32 H322 107.6 . . ?
C34 C33 C38 118.6(4) . . ?
C34 C33 C32 121.3(4) . . ?
C38 C33 C32 120.1(3) . . ?
C33 C34 C35 120.7(4) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C34 C35 C36 119.8(5) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C37 C36 C35 120.0(5) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 120.2(4) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C33 120.7(3) . . ?
C37 C38 H38 119.7 . . ?
C33 C38 H38 119.7 . . ?
F2B B1 F4A 59.8 . . ?
F2B B1 F1A 123.9 . . ?
F4A B1 F1A 116.6 . . ?
F2B B1 F3 118.9 . . ?
F4A B1 F3 113.5 . . ?
F1A B1 F3 112.8 . . ?
F2B B1 F2A 42.1 . . ?
F4A B1 F2A 101.7 . . ?
F1A B1 F2A 103.2 . . ?
F3 B1 F2A 107.3 . . ?
F2B B1 F1B 117.1 . . ?
F4A B1 F1B 135.2 . . ?
F1A B1 F1B 22.7 . . ?
F3 B1 F1B 106.0 . . ?
F2A B1 F1B 85.3 . . ?
F2B B1 F4B 109.9 . . ?
F4A B1 F4B 50.7 . . ?
F1A B1 F4B 83.4 . . ?
F3 B1 F4B 96.6 . . ?
F2A B1 F4B 149.8 . . ?
F1B B1 F4B 105.8 . . ?

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
N1 Ru1 P1 C7 -174.19(17) . . . . ?
N2 Ru1 P1 C7 -58.06(17) . . . . ?
P2 Ru1 P1 C7 76.24(19) . . . . ?
Br1 Ru1 P1 C7 60.41(14) . . . . ?
N1 Ru1 P1 C1 -52.92(16) . . . . ?
N2 Ru1 P1 C1 63.21(17) . . . . ?
P2 Ru1 P1 C1 -162.49(16) . . . . ?
Br1 Ru1 P1 C1 -178.32(13) . . . . ?
N1 Ru1 P1 C13 64.63(17) . . . . ?
N2 Ru1 P1 C13 -179.24(17) . . . . ?
P2 Ru1 P1 C13 -44.94(19) . . . . ?
Br1 Ru1 P1 C13 -60.76(13) . . . . ?
N1 Ru1 P2 C20 56.33(17) . . . . ?
N2 Ru1 P2 C20 -59.57(17) . . . . ?
P1 Ru1 P2 C20 166.08(16) . . . . ?
Br1 Ru1 P2 C20 -178.11(13) . . . . ?
N1 Ru1 P2 C26 -59.28(18) . . . . ?
N2 Ru1 P2 C26 -175.17(19) . . . . ?
P1 Ru1 P2 C26 50.5(2) . . . . ?
Br1 Ru1 P2 C26 66.28(15) . . . . ?
N1 Ru1 P2 C32 -177.94(18) . . . . ?
N2 Ru1 P2 C32 66.17(18) . . . . ?
P1 Ru1 P2 C32 -68.2(2) . . . . ?
Br1 Ru1 P2 C32 -52.38(14) . . . . ?
N2 Ru1 N1 O1 2.2(15) . . . . ?
P1 Ru1 N1 O1 100.5(15) . . . . ?
P2 Ru1 N1 O1 -94.8(15) . . . . ?
Br1 Ru1 N1 O1 -177.1(14) . . . . ?
N1 Ru1 N2 O2 -6.1(11) . . . . ?
P1 Ru1 N2 O2 -102.8(10) . . . . ?
P2 Ru1 N2 O2 88.8(10) . . . . ?
Br1 Ru1 N2 O2 173.2(10) . . . . ?
C7 P1 C1 C6 123.4(3) . . . . ?
C13 P1 C1 C6 -123.8(3) . . . . ?
Ru1 P1 C1 C6 -2.6(4) . . . . ?
C7 P1 C1 C2 -59.9(3) . . . . ?
C13 P1 C1 C2 52.9(3) . . . . ?
Ru1 P1 C1 C2 174.1(2) . . . . ?
C6 C1 C2 C3 3.2(6) . . . . ?
P1 C1 C2 C3 -173.6(3) . . . . ?
C1 C2 C3 C4 -1.9(6) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C3 C4 C5 C6 0.7(6) . . . . ?
C2 C1 C6 C5 -2.6(6) . . . . ?
P1 C1 C6 C5 174.1(3) . . . . ?
C4 C5 C6 C1 0.7(6) . . . . ?
C1 P1 C7 C12 -48.4(3) . . . . ?
C13 P1 C7 C12 -159.2(3) . . . . ?
Ru1 P1 C7 C12 77.8(3) . . . . ?
C1 P1 C7 C8 133.4(3) . . . . ?
C13 P1 C7 C8 22.6(4) . . . . ?
Ru1 P1 C7 C8 -100.5(3) . . . . ?
C12 C7 C8 C9 0.4(6) . . . . ?
P1 C7 C8 C9 178.6(3) . . . . ?
C7 C8 C9 C10 0.6(7) . . . . ?
C8 C9 C10 C11 -1.2(7) . . . . ?
C9 C10 C11 C12 0.7(7) . . . . ?
C10 C11 C12 C7 0.4(7) . . . . ?
C8 C7 C12 C11 -0.9(6) . . . . ?
P1 C7 C12 C11 -179.1(3) . . . . ?
C7 P1 C13 C14 -177.3(3) . . . . ?
C1 P1 C13 C14 71.3(3) . . . . ?
Ru1 P1 C13 C14 -52.2(3) . . . . ?
P1 C13 C14 C15 102.2(3) . . . . ?
P1 C13 C14 C19 -76.5(4) . . . . ?
C19 C14 C15 C16 0.0(5) . . . . ?
C13 C14 C15 C16 -178.8(3) . . . . ?
C14 C15 C16 C17 0.5(6) . . . . ?
C15 C16 C17 C18 -0.5(6) . . . . ?
C16 C17 C18 C19 -0.2(6) . . . . ?
C17 C18 C19 C14 0.8(6) . . . . ?
C15 C14 C19 C18 -0.7(5) . . . . ?
C13 C14 C19 C18 178.1(3) . . . . ?
C26 P2 C20 C21 120.1(3) . . . . ?
C32 P2 C20 C21 -128.1(3) . . . . ?
Ru1 P2 C20 C21 1.7(4) . . . . ?
C26 P2 C20 C25 -56.0(3) . . . . ?
C32 P2 C20 C25 55.8(4) . . . . ?
Ru1 P2 C20 C25 -174.4(3) . . . . ?
C25 C20 C21 C22 0.8(5) . . . . ?
P2 C20 C21 C22 -175.2(3) . . . . ?
C20 C21 C22 C23 -0.8(6) . . . . ?
C21 C22 C23 C24 0.0(6) . . . . ?
C22 C23 C24 C25 0.9(7) . . . . ?
C23 C24 C25 C20 -0.8(7) . . . . ?
C21 C20 C25 C24 0.0(6) . . . . ?
P2 C20 C25 C24 176.2(3) . . . . ?
C20 P2 C26 C27 131.4(4) . . . . ?
C32 P2 C26 C27 18.7(4) . . . . ?
Ru1 P2 C26 C27 -105.7(3) . . . . ?
C20 P2 C26 C31 -49.8(4) . . . . ?
C32 P2 C26 C31 -162.6(3) . . . . ?
Ru1 P2 C26 C31 73.0(3) . . . . ?
C31 C26 C27 C28 -0.4(7) . . . . ?
P2 C26 C27 C28 178.3(4) . . . . ?
C26 C27 C28 C29 -0.6(8) . . . . ?
C27 C28 C29 C30 0.5(8) . . . . ?
C28 C29 C30 C31 0.5(8) . . . . ?
C29 C30 C31 C26 -1.5(7) . . . . ?
C27 C26 C31 C30 1.5(6) . . . . ?
P2 C26 C31 C30 -177.3(3) . . . . ?
C20 P2 C32 C33 60.7(3) . . . . ?
C26 P2 C32 C33 170.9(3) . . . . ?
Ru1 P2 C32 C33 -69.0(3) . . . . ?
P2 C32 C33 C34 78.8(4) . . . . ?
P2 C32 C33 C38 -103.2(3) . . . . ?
C38 C33 C34 C35 2.1(6) . . . . ?
C32 C33 C34 C35 -179.8(4) . . . . ?
C33 C34 C35 C36 -3.2(6) . . . . ?
C34 C35 C36 C37 1.9(7) . . . . ?
C35 C36 C37 C38 0.4(7) . . . . ?
C36 C37 C38 C33 -1.5(5) . . . . ?
C34 C33 C38 C37 0.2(5) . . . . ?
C32 C33 C38 C37 -177.9(3) . . . . ?

_audit_block_code                Ru_Br_(NO)2_P(Ph2Bn)2_BF4_qn031_gallien
_audit_creation_method           'form98_non/compatible with shelxl97-2'

_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H34 Br N2 O2 P2 Ru, B F4'
_chemical_formula_sum            'C38 H34 B Br F4 N2 O2 P2 Ru'
_chemical_formula_weight         880.40 #?# (Cohen, 1996)

_chemical_melting_point          ?

_cell_formula_units_Z            4

_exptl_crystal_density_diffrn    1.568

_exptl_crystal_F_000             1768 #?# check!
_database_code_depnum_ccdc_archive 'CCDC 985281'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_qo093 #?# MeasurementCode


_audit_update_record             
;
22-Nov-2012
;

_chemical_name_common            '[RuCl(NO)2(PPh2Bn)2]BF4'
_chemical_compound_source        ?


_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30 #?# in millimeters
_exptl_crystal_size_mid          0.27 #?# in millimeters
_exptl_crystal_size_min          0.17 #?# in millimeters
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_meas      ?
_exptl_special_details           ?
_audit_creation_date             
;
'Wed Jun 13 10:19:33 2012'
;

_diffrn_ambient_temperature      103(2) #?# in K
_diffrn_source_type              'Spellman generator'
_diffrn_source_power             2.00_kW #?# in kW
_diffrn_source_voltage           50_kV #?# in kV
_diffrn_source_current           40_mA #?# in mA
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_collimation    '0.5 mm collimator'
_diffrn_measurement_device       'CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Oxford XCalibur'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -11.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.2306   77.0000  -90.0000 104

#__ type_ start__ end____ width___ exp.time_
  2 omega  -12.00   94.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.2306   77.0000  150.0000 106

#__ type_ start__ end____ width___ exp.time_
  3 omega  -12.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.2306   77.0000   30.0000 105

;
_diffrn_detector_area_resol_mean 15.9809

_diffrn_special_details          ?
_diffrn_orient_matrix_type       ?
_diffrn_orient_matrix_UB_11      -0.0206851000
_diffrn_orient_matrix_UB_12      -0.0240146000
_diffrn_orient_matrix_UB_13      0.0308378000
_diffrn_orient_matrix_UB_21      -0.0370259000
_diffrn_orient_matrix_UB_22      0.0223261000
_diffrn_orient_matrix_UB_23      0.0169189000
_diffrn_orient_matrix_UB_31      -0.0346618000
_diffrn_orient_matrix_UB_32      -0.0094587000
_diffrn_orient_matrix_UB_33      -0.0382665000

_cell_length_a                   12.9469(4)
_cell_length_b                   20.7987(6)
_cell_length_c                   13.6465(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.274(3)
_cell_angle_gamma                90.00
_cell_volume                     3673.80(19)
_cell_measurement_temperature    103(2) #?# in K
_cell_measurement_reflns_used    7862
_cell_measurement_theta_min      4.1827
_cell_measurement_theta_max      28.7442
_cell_special_details            ?

_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95815
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_reflns_number            21238 #xl
_diffrn_reflns_av_R_equivalents  0.0435 #xl
_diffrn_reflns_av_sigmaI/netI    0.0492 #xl
_diffrn_reflns_limit_h_min       -13 #xl
_diffrn_reflns_limit_h_max       17 #xl
_diffrn_reflns_limit_k_min       -27 #xl
_diffrn_reflns_limit_k_max       27 #xl
_diffrn_reflns_limit_l_min       -15 #xl
_diffrn_reflns_limit_l_max       17 #xl
_diffrn_reflns_theta_min         4.18 #xl
_diffrn_reflns_theta_max         28.74 #xl
_diffrn_measured_fraction_theta_max 0.878 #xl
_diffrn_reflns_theta_full        25.25 #xl
_diffrn_measured_fraction_theta_full 0.995 #xl

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_reflns_number_total             8425 #xl
_reflns_number_gt                6900 #xl
_reflns_threshold_expression     >2sigma(I) #xl
_reflns_special_details          ?

_refine_ls_structure_factor_coef Fsqd #xl
_refine_ls_matrix_type           full #xl
_refine_ls_weighting_scheme      calc #xl
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0409P)²+3.1574P] where P=(Fo²+2Fc²)/3' #xl
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none #xl
_refine_ls_extinction_coef       ? #xl
_refine_ls_abs_structure_details ? #xl
_refine_ls_abs_structure_Flack   ? #xl
_refine_ls_number_reflns         8425 #xl
_refine_ls_number_parameters     470 #xl
_refine_ls_number_restraints     0 #xl
_refine_ls_R_factor_all          0.0516 #xl
_refine_ls_R_factor_gt           0.0384 #xl
_refine_ls_wR_factor_ref         0.1009 #xl
_refine_ls_wR_factor_gt          0.0908 #xl
_refine_ls_goodness_of_fit_ref   1.060 #xl
_refine_ls_restrained_S_all      1.060 #xl
_refine_ls_shift/su_max          0.001 #xl
_refine_ls_shift/su_mean         0.000 #xl
_refine_diff_density_max         1.612 #xl
_refine_diff_density_min         -0.894 #xl
_refine_diff_density_rms         0.087 #xl

_refine_special_details          ?

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  
'SHELXL-97 (G. M. Sheldrick. University of Göttingen, 97-2 version)'

_computing_molecular_graphics    ?

_computing_publication_material  ?

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 0.281450(15) 0.435677(10) 0.205118(14) 0.01659(7) Uani 1 1 d . . .
Cl1 Cl 0.45341(5) 0.47799(4) 0.18677(6) 0.03109(17) Uani 1 1 d . . .
P1 P 0.34616(5) 0.35517(3) 0.09517(5) 0.01749(14) Uani 1 1 d . . .
P2 P 0.26243(5) 0.53236(3) 0.30128(5) 0.01950(15) Uani 1 1 d . . .
F1 F 0.34604(14) 0.13146(9) 0.79576(14) 0.0402(5) Uani 1 1 d . A .
F2 F 0.51356(16) 0.14558(13) 0.7558(2) 0.0730(8) Uani 1 1 d . A .
F3 F 0.39087(18) 0.17792(15) 0.65335(18) 0.0744(8) Uani 1 1 d . A .
F4A F 0.4558(11) 0.2048(11) 0.8443(17) 0.062(9) Uani 0.203(14) 1 d P A 1
F4B F 0.4099(4) 0.23384(17) 0.7872(4) 0.0632(18) Uani 0.797(14) 1 d P A 2
O1 O 0.09515(15) 0.46037(11) 0.08662(14) 0.0286(4) Uani 1 1 d . . .
O2 O 0.21404(18) 0.34806(10) 0.35641(16) 0.0371(5) Uani 1 1 d . . .
N1 N 0.17446(17) 0.45524(11) 0.12636(16) 0.0224(5) Uani 1 1 d . . .
N2 N 0.25450(19) 0.38116(11) 0.30223(17) 0.0243(5) Uani 1 1 d . . .
B1 B 0.4176(3) 0.17258(17) 0.7532(3) 0.0304(7) Uani 1 1 d . . .
C1 C 0.2530(2) 0.29481(12) 0.05641(18) 0.0185(5) Uani 1 1 d . . .
C2 C 0.2810(2) 0.25093(13) -0.01515(19) 0.0219(5) Uani 1 1 d . . .
H2 H 0.3497 0.2505 -0.0381 0.026 Uiso 1 1 calc R . .
C3 C 0.2089(2) 0.20779(13) -0.0531(2) 0.0240(6) Uani 1 1 d . . .
H3 H 0.2279 0.1781 -0.1025 0.029 Uiso 1 1 calc R . .
C4 C 0.1090(2) 0.20816(13) -0.0187(2) 0.0268(6) Uani 1 1 d . . .
H4 H 0.0591 0.1793 -0.0457 0.032 Uiso 1 1 calc R . .
C5 C 0.0818(2) 0.25027(14) 0.0544(2) 0.0280(6) Uani 1 1 d . . .
H5 H 0.0139 0.2493 0.0793 0.034 Uiso 1 1 calc R . .
C6 C 0.1533(2) 0.29404(13) 0.0919(2) 0.0232(6) Uani 1 1 d . . .
H6 H 0.1341 0.3234 0.1416 0.028 Uiso 1 1 calc R . .
C7 C 0.4547(2) 0.31059(13) 0.14524(18) 0.0203(5) Uani 1 1 d . . .
C8 C 0.5560(2) 0.32637(15) 0.1236(2) 0.0303(7) Uani 1 1 d . . .
H8 H 0.5694 0.3617 0.0817 0.036 Uiso 1 1 calc R . .
C9 C 0.6377(2) 0.29086(16) 0.1628(2) 0.0334(7) Uani 1 1 d . . .
H9 H 0.7067 0.3017 0.1473 0.040 Uiso 1 1 calc R . .
C10 C 0.6188(2) 0.24009(15) 0.2242(2) 0.0310(7) Uani 1 1 d . . .
H10 H 0.6746 0.2156 0.2507 0.037 Uiso 1 1 calc R . .
C11 C 0.5187(3) 0.22471(15) 0.2473(2) 0.0352(7) Uani 1 1 d . . .
H11 H 0.5060 0.1899 0.2905 0.042 Uiso 1 1 calc R . .
C12 C 0.4367(2) 0.25938(14) 0.2081(2) 0.0276(6) Uani 1 1 d . . .
H12 H 0.3679 0.2482 0.2241 0.033 Uiso 1 1 calc R . .
C13 C 0.3880(2) 0.39255(13) -0.01932(19) 0.0205(5) Uani 1 1 d . . .
H131 H 0.4496 0.4196 -0.0057 0.025 Uiso 1 1 calc R . .
H132 H 0.4077 0.3586 -0.0661 0.025 Uiso 1 1 calc R . .
C14 C 0.3034(2) 0.43337(12) -0.06473(18) 0.0187(5) Uani 1 1 d . . .
C15 C 0.3067(2) 0.49987(13) -0.05413(19) 0.0214(5) Uani 1 1 d . . .
H15 H 0.3633 0.5194 -0.0201 0.026 Uiso 1 1 calc R . .
C16 C 0.2276(2) 0.53796(14) -0.0931(2) 0.0237(6) Uani 1 1 d . . .
H16 H 0.2308 0.5834 -0.0860 0.028 Uiso 1 1 calc R . .
C17 C 0.1443(2) 0.50995(14) -0.14223(19) 0.0253(6) Uani 1 1 d . . .
H17 H 0.0902 0.5360 -0.1687 0.030 Uiso 1 1 calc R . .
C18 C 0.1403(2) 0.44362(14) -0.1525(2) 0.0259(6) Uani 1 1 d . . .
H18 H 0.0830 0.4242 -0.1856 0.031 Uiso 1 1 calc R . .
C19 C 0.2192(2) 0.40590(13) -0.11495(19) 0.0233(6) Uani 1 1 d . . .
H19 H 0.2163 0.3606 -0.1233 0.028 Uiso 1 1 calc R . .
C20 C 0.1374(2) 0.54301(13) 0.35586(19) 0.0210(5) Uani 1 1 d . . .
C21 C 0.0587(2) 0.49848(13) 0.34313(18) 0.0202(5) Uani 1 1 d . . .
H21 H 0.0715 0.4593 0.3096 0.024 Uiso 1 1 calc R . .
C22 C -0.0387(2) 0.51080(14) 0.37918(19) 0.0246(6) Uani 1 1 d . . .
H22 H -0.0926 0.4803 0.3699 0.029 Uiso 1 1 calc R . .
C23 C -0.0573(2) 0.56726(15) 0.4284(2) 0.0286(6) Uani 1 1 d . . .
H23 H -0.1243 0.5759 0.4522 0.034 Uiso 1 1 calc R . .
C24 C 0.0216(2) 0.61163(15) 0.4434(2) 0.0326(7) Uani 1 1 d . . .
H24 H 0.0089 0.6501 0.4787 0.039 Uiso 1 1 calc R . .
C25 C 0.1185(2) 0.59989(14) 0.4072(2) 0.0297(6) Uani 1 1 d . . .
H25 H 0.1723 0.6304 0.4172 0.036 Uiso 1 1 calc R . .
C26 C 0.2730(2) 0.60107(14) 0.2204(2) 0.0264(6) Uani 1 1 d . . .
C27 C 0.3605(3) 0.63996(15) 0.2192(2) 0.0375(8) Uani 1 1 d . . .
H27 H 0.4174 0.6316 0.2624 0.045 Uiso 1 1 calc R . .
C28 C 0.3633(3) 0.69135(17) 0.1539(3) 0.0492(10) Uani 1 1 d . . .
H28 H 0.4219 0.7188 0.1543 0.059 Uiso 1 1 calc R . .
C29 C 0.2829(4) 0.70297(16) 0.0891(3) 0.0485(10) Uani 1 1 d . . .
H29 H 0.2870 0.7376 0.0441 0.058 Uiso 1 1 calc R . .
C30 C 0.1963(3) 0.66450(15) 0.0893(2) 0.0407(8) Uani 1 1 d . . .
H30 H 0.1406 0.6726 0.0444 0.049 Uiso 1 1 calc R . .
C31 C 0.1906(3) 0.61371(14) 0.1554(2) 0.0319(7) Uani 1 1 d . . .
H31 H 0.1305 0.5875 0.1563 0.038 Uiso 1 1 calc R . .
C32 C 0.3620(2) 0.54298(14) 0.3976(2) 0.0251(6) Uani 1 1 d . . .
H321 H 0.4307 0.5386 0.3677 0.030 Uiso 1 1 calc R . .
H322 H 0.3569 0.5873 0.4236 0.030 Uiso 1 1 calc R . .
C33 C 0.3564(2) 0.49662(14) 0.4822(2) 0.0234(6) Uani 1 1 d . . .
C34 C 0.3184(2) 0.51670(15) 0.5714(2) 0.0297(6) Uani 1 1 d . . .
H34 H 0.2934 0.5594 0.5782 0.036 Uiso 1 1 calc R . .
C35 C 0.3166(2) 0.47523(17) 0.6508(2) 0.0341(7) Uani 1 1 d . . .
H35 H 0.2930 0.4901 0.7122 0.041 Uiso 1 1 calc R . .
C36 C 0.3489(2) 0.41262(18) 0.6411(2) 0.0353(7) Uani 1 1 d . . .
H36 H 0.3459 0.3839 0.6951 0.042 Uiso 1 1 calc R . .
C37 C 0.3858(2) 0.39174(16) 0.5521(2) 0.0332(7) Uani 1 1 d . . .
H37 H 0.4070 0.3483 0.5446 0.040 Uiso 1 1 calc R . .
C38 C 0.3920(2) 0.43384(14) 0.4738(2) 0.0277(6) Uani 1 1 d . . .
H38 H 0.4206 0.4197 0.4140 0.033 Uiso 1 1 calc R . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 1.781(2) . ?
Ru1 N2 1.784(2) . ?
Ru1 P1 2.4110(7) . ?
Ru1 Cl1 2.4122(7) . ?
Ru1 P2 2.4168(7) . ?
P1 C7 1.806(3) . ?
P1 C1 1.812(3) . ?
P1 C13 1.837(3) . ?
P2 C20 1.810(3) . ?
P2 C26 1.813(3) . ?
P2 C32 1.834(3) . ?
F1 B1 1.397(4) . ?
F2 B1 1.363(4) . ?
F3 B1 1.403(4) . ?
F4A B1 1.487(15) . ?
F4B B1 1.360(5) . ?
O1 N1 1.155(3) . ?
O2 N2 1.145(3) . ?
C1 C6 1.388(4) . ?
C1 C2 1.391(4) . ?
C2 C3 1.387(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.389(4) . ?
C7 C12 1.391(4) . ?
C8 C9 1.388(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.373(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.508(4) . ?
C13 H131 0.9900 . ?
C13 H132 0.9900 . ?
C14 C15 1.391(4) . ?
C14 C19 1.397(4) . ?
C15 C16 1.391(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.385(4) . ?
C20 C25 1.400(4) . ?
C21 C22 1.388(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.377(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.392(4) . ?
C26 C31 1.396(4) . ?
C27 C28 1.392(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.372(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.507(4) . ?
C32 H321 0.9900 . ?
C32 H322 0.9900 . ?
C33 C34 1.388(4) . ?
C33 C38 1.390(4) . ?
C34 C35 1.385(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.375(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(4) . ?
C37 H37 0.9500 . ?
C38 H38 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
N1 Ru1 N2 115.52(11) . . ?
N1 Ru1 P1 93.41(7) . . ?
N2 Ru1 P1 95.58(7) . . ?
N1 Ru1 Cl1 124.14(8) . . ?
N2 Ru1 Cl1 120.34(8) . . ?
P1 Ru1 Cl1 81.63(2) . . ?
N1 Ru1 P2 92.88(7) . . ?
N2 Ru1 P2 95.83(7) . . ?
P1 Ru1 P2 163.10(2) . . ?
Cl1 Ru1 P2 81.85(2) . . ?
C7 P1 C1 105.21(12) . . ?
C7 P1 C13 107.30(12) . . ?
C1 P1 C13 104.59(12) . . ?
C7 P1 Ru1 113.55(8) . . ?
C1 P1 Ru1 115.13(9) . . ?
C13 P1 Ru1 110.38(9) . . ?
C20 P2 C26 103.54(13) . . ?
C20 P2 C32 108.12(12) . . ?
C26 P2 C32 106.29(13) . . ?
C20 P2 Ru1 115.35(9) . . ?
C26 P2 Ru1 108.37(9) . . ?
C32 P2 Ru1 114.26(10) . . ?
O1 N1 Ru1 167.2(2) . . ?
O2 N2 Ru1 163.9(2) . . ?
F4B B1 F2 116.8(4) . . ?
F4B B1 F1 112.2(3) . . ?
F2 B1 F1 110.5(3) . . ?
F4B B1 F3 103.8(4) . . ?
F2 B1 F3 105.2(3) . . ?
F1 B1 F3 107.5(3) . . ?
F4B B1 F4A 47.0(9) . . ?
F2 B1 F4A 83.0(8) . . ?
F1 B1 F4A 98.1(7) . . ?
F3 B1 F4A 147.8(12) . . ?
C6 C1 C2 119.7(2) . . ?
C6 C1 P1 121.6(2) . . ?
C2 C1 P1 118.5(2) . . ?
C3 C2 C1 120.2(2) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 119.7(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 119.8(2) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C8 C7 C12 119.0(3) . . ?
C8 C7 P1 121.9(2) . . ?
C12 C7 P1 119.1(2) . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.0(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C14 C13 P1 111.27(17) . . ?
C14 C13 H131 109.4 . . ?
P1 C13 H131 109.4 . . ?
C14 C13 H132 109.4 . . ?
P1 C13 H132 109.4 . . ?
H131 C13 H132 108.0 . . ?
C15 C14 C19 118.7(2) . . ?
C15 C14 C13 119.8(2) . . ?
C19 C14 C13 121.5(2) . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 119.6(3) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C14 120.9(3) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
C21 C20 C25 119.4(3) . . ?
C21 C20 P2 121.9(2) . . ?
C25 C20 P2 118.5(2) . . ?
C20 C21 C22 120.3(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C20 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C20 C25 H25 120.0 . . ?
C27 C26 C31 119.6(3) . . ?
C27 C26 P2 122.5(2) . . ?
C31 C26 P2 117.9(2) . . ?
C28 C27 C26 119.1(3) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C29 C28 C27 121.1(4) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C31 119.7(3) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C26 120.3(3) . . ?
C30 C31 H31 119.9 . . ?
C26 C31 H31 119.9 . . ?
C33 C32 P2 115.25(19) . . ?
C33 C32 H321 108.5 . . ?
P2 C32 H321 108.5 . . ?
C33 C32 H322 108.5 . . ?
P2 C32 H322 108.5 . . ?
H321 C32 H322 107.5 . . ?
C34 C33 C38 118.6(3) . . ?
C34 C33 C32 120.3(3) . . ?
C38 C33 C32 121.1(2) . . ?
C35 C34 C33 120.8(3) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C34 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 119.5(3) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C38 C37 C36 120.4(3) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C33 120.4(3) . . ?
C37 C38 H38 119.8 . . ?
C33 C38 H38 119.8 . . ?

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
N1 Ru1 P1 C7 -174.13(12) . . . . ?
N2 Ru1 P1 C7 -58.06(12) . . . . ?
Cl1 Ru1 P1 C7 61.85(10) . . . . ?
P2 Ru1 P1 C7 74.19(13) . . . . ?
N1 Ru1 P1 C1 -52.77(12) . . . . ?
N2 Ru1 P1 C1 63.31(12) . . . . ?
Cl1 Ru1 P1 C1 -176.78(9) . . . . ?
P2 Ru1 P1 C1 -164.44(11) . . . . ?
N1 Ru1 P1 C13 65.34(12) . . . . ?
N2 Ru1 P1 C13 -178.59(12) . . . . ?
Cl1 Ru1 P1 C13 -58.68(9) . . . . ?
P2 Ru1 P1 C13 -46.34(13) . . . . ?
N1 Ru1 P2 C20 57.00(12) . . . . ?
N2 Ru1 P2 C20 -59.03(12) . . . . ?
P1 Ru1 P2 C20 168.75(11) . . . . ?
Cl1 Ru1 P2 C20 -178.92(10) . . . . ?
N1 Ru1 P2 C26 -58.49(13) . . . . ?
N2 Ru1 P2 C26 -174.52(13) . . . . ?
P1 Ru1 P2 C26 53.26(14) . . . . ?
Cl1 Ru1 P2 C26 65.59(11) . . . . ?
N1 Ru1 P2 C32 -176.78(12) . . . . ?
N2 Ru1 P2 C32 67.19(13) . . . . ?
P1 Ru1 P2 C32 -65.03(14) . . . . ?
Cl1 Ru1 P2 C32 -52.69(10) . . . . ?
N2 Ru1 N1 O1 0.4(10) . . . . ?
P1 Ru1 N1 O1 98.2(10) . . . . ?
P2 Ru1 N1 O1 -97.5(10) . . . . ?
N1 Ru1 N2 O2 -6.4(8) . . . . ?
P1 Ru1 N2 O2 -102.8(8) . . . . ?
Cl1 Ru1 N2 O2 173.6(7) . . . . ?
P2 Ru1 N2 O2 89.7(8) . . . . ?
C7 P1 C1 C6 122.9(2) . . . . ?
C13 P1 C1 C6 -124.2(2) . . . . ?
Ru1 P1 C1 C6 -2.9(2) . . . . ?
C7 P1 C1 C2 -61.1(2) . . . . ?
C13 P1 C1 C2 51.8(2) . . . . ?
Ru1 P1 C1 C2 173.08(17) . . . . ?
C6 C1 C2 C3 1.9(4) . . . . ?
P1 C1 C2 C3 -174.1(2) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C2 C3 C4 C5 -1.4(4) . . . . ?
C3 C4 C5 C6 2.2(5) . . . . ?
C4 C5 C6 C1 -0.9(4) . . . . ?
C2 C1 C6 C5 -1.1(4) . . . . ?
P1 C1 C6 C5 174.8(2) . . . . ?
C1 P1 C7 C8 135.9(2) . . . . ?
C13 P1 C7 C8 24.9(3) . . . . ?
Ru1 P1 C7 C8 -97.3(2) . . . . ?
C1 P1 C7 C12 -44.8(2) . . . . ?
C13 P1 C7 C12 -155.8(2) . . . . ?
Ru1 P1 C7 C12 82.0(2) . . . . ?
C12 C7 C8 C9 1.1(4) . . . . ?
P1 C7 C8 C9 -179.6(2) . . . . ?
C7 C8 C9 C10 -0.6(5) . . . . ?
C8 C9 C10 C11 -0.4(5) . . . . ?
C9 C10 C11 C12 0.9(5) . . . . ?
C10 C11 C12 C7 -0.4(5) . . . . ?
C8 C7 C12 C11 -0.6(4) . . . . ?
P1 C7 C12 C11 -179.9(2) . . . . ?
C7 P1 C13 C14 -177.60(18) . . . . ?
C1 P1 C13 C14 71.0(2) . . . . ?
Ru1 P1 C13 C14 -53.4(2) . . . . ?
P1 C13 C14 C15 101.5(2) . . . . ?
P1 C13 C14 C19 -76.4(3) . . . . ?
C19 C14 C15 C16 -0.1(4) . . . . ?
C13 C14 C15 C16 -178.1(2) . . . . ?
C14 C15 C16 C17 0.5(4) . . . . ?
C15 C16 C17 C18 -0.2(4) . . . . ?
C16 C17 C18 C19 -0.6(4) . . . . ?
C17 C18 C19 C14 1.0(4) . . . . ?
C15 C14 C19 C18 -0.6(4) . . . . ?
C13 C14 C19 C18 177.2(2) . . . . ?
C26 P2 C20 C21 118.4(2) . . . . ?
C32 P2 C20 C21 -129.2(2) . . . . ?
Ru1 P2 C20 C21 0.1(3) . . . . ?
C26 P2 C20 C25 -57.7(2) . . . . ?
C32 P2 C20 C25 54.8(3) . . . . ?
Ru1 P2 C20 C25 -175.89(19) . . . . ?
C25 C20 C21 C22 1.4(4) . . . . ?
P2 C20 C21 C22 -174.6(2) . . . . ?
C20 C21 C22 C23 -0.5(4) . . . . ?
C21 C22 C23 C24 -0.9(4) . . . . ?
C22 C23 C24 C25 1.4(5) . . . . ?
C23 C24 C25 C20 -0.4(5) . . . . ?
C21 C20 C25 C24 -0.9(4) . . . . ?
P2 C20 C25 C24 175.2(2) . . . . ?
C20 P2 C26 C27 131.4(2) . . . . ?
C32 P2 C26 C27 17.6(3) . . . . ?
Ru1 P2 C26 C27 -105.6(2) . . . . ?
C20 P2 C26 C31 -50.3(2) . . . . ?
C32 P2 C26 C31 -164.1(2) . . . . ?
Ru1 P2 C26 C31 72.6(2) . . . . ?
C31 C26 C27 C28 0.9(4) . . . . ?
P2 C26 C27 C28 179.1(2) . . . . ?
C26 C27 C28 C29 -2.0(5) . . . . ?
C27 C28 C29 C30 1.6(5) . . . . ?
C28 C29 C30 C31 -0.1(5) . . . . ?
C29 C30 C31 C26 -1.0(5) . . . . ?
C27 C26 C31 C30 0.6(4) . . . . ?
P2 C26 C31 C30 -177.7(2) . . . . ?
C20 P2 C32 C33 60.1(2) . . . . ?
C26 P2 C32 C33 170.7(2) . . . . ?
Ru1 P2 C32 C33 -69.8(2) . . . . ?
P2 C32 C33 C34 -104.4(3) . . . . ?
P2 C32 C33 C38 77.8(3) . . . . ?
C38 C33 C34 C35 0.4(4) . . . . ?
C32 C33 C34 C35 -177.5(3) . . . . ?
C33 C34 C35 C36 -2.5(4) . . . . ?
C34 C35 C36 C37 1.7(4) . . . . ?
C35 C36 C37 C38 1.2(4) . . . . ?
C36 C37 C38 C33 -3.2(4) . . . . ?
C34 C33 C38 C37 2.4(4) . . . . ?
C32 C33 C38 C37 -179.7(3) . . . . ?


_audit_block_code                Ru_Cl_(NO)2_PPh2Bn_BF4_qo093_gallien
_audit_creation_method           'form98_non/compatible with shelxl97-2'

_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H34 Cl N2 O2 P2 Ru, B F4'
_chemical_formula_sum            'C38 H34 B Cl F4 N2 O2 P2 Ru'
_chemical_formula_weight         835.94 #?# (Cohen, 1996)
_chemical_melting_point          ? #?# in K!

_cell_formula_units_Z            4 #?# adjust to _chemical_formula_[]

_exptl_crystal_density_diffrn    1.511
_exptl_crystal_F_000             1696 #?# check!
_database_code_depnum_ccdc_archive 'CCDC 985283'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_qo145

_audit_update_record             
;
13-May-2013
;
_chemical_name_common            '[RuBr(NO)2(PCyp3)2]BF4'
_chemical_compound_source        ?

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.19 #?# in millimeters
_exptl_crystal_size_mid          0.17 #?# in millimeters
_exptl_crystal_size_min          0.14 #?# in millimeters
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_meas      ?
_exptl_special_details           ?
_audit_creation_date             
;
'Wed Dec 12 15:38:41 2012'
;

_diffrn_ambient_temperature      113(2) #?# in K
_diffrn_source_type              'Spellman generator'
_diffrn_source_power             2.00_kW #?# in kW
_diffrn_source_voltage           50_kV #?# in kV
_diffrn_source_current           40_mA #?# in mA
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_collimation    '0.5 mm collimator'
_diffrn_measurement_device       'CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Oxford XCalibur'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -13.00   90.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       19.2692   77.0000 -150.0000 103

#__ type_ start__ end____ width___ exp.time_
  2 omega  -11.00   92.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       19.2692   77.0000   90.0000 103

#__ type_ start__ end____ width___ exp.time_
  3 omega  -12.00   61.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       19.2692   77.0000  -30.0000 73

;
_diffrn_detector_area_resol_mean 15.9809


_diffrn_special_details          ?
_diffrn_orient_matrix_type       ?
_diffrn_orient_matrix_UB_11      0.0073242000
_diffrn_orient_matrix_UB_12      0.0091429000
_diffrn_orient_matrix_UB_13      0.0527879000
_diffrn_orient_matrix_UB_21      -0.0132418000
_diffrn_orient_matrix_UB_22      0.0543194000
_diffrn_orient_matrix_UB_23      0.0072798000
_diffrn_orient_matrix_UB_31      -0.0677837000
_diffrn_orient_matrix_UB_32      -0.0308493000
_diffrn_orient_matrix_UB_33      -0.0019142000

loop_
_reflns_scale_group_code
_reflns_scale_meas_F
? ?

_cell_length_a                   10.8145(7)
_cell_length_b                   12.3066(9)
_cell_length_c                   13.8538(9)
_cell_angle_alpha                104.889(6)
_cell_angle_beta                 91.394(5)
_cell_angle_gamma                108.105(6)
_cell_volume                     1682.7(2)
_cell_measurement_temperature    113(2) #?# in K
_cell_measurement_reflns_used    2586
_cell_measurement_theta_min      4.3046
_cell_measurement_theta_max      25.2946
_cell_special_details            ?

_exptl_absorpt_coefficient_mu    1.801
_exptl_absorpt_correction_type   multi-scan
#numerical (using crystal faces), refdelf (using DIFABS)
_exptl_absorpt_correction_T_min  0.98909
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_reflns_number            7909 #xl
_diffrn_reflns_av_R_equivalents  0.0315 #xl
_diffrn_reflns_av_sigmaI/netI    0.0724 #xl
_diffrn_reflns_limit_h_min       -7 #xl
_diffrn_reflns_limit_h_max       13 #xl
_diffrn_reflns_limit_k_min       -14 #xl
_diffrn_reflns_limit_k_max       14 #xl
_diffrn_reflns_limit_l_min       -15 #xl
_diffrn_reflns_limit_l_max       15 #xl
_diffrn_reflns_theta_min         4.31 #xl
_diffrn_reflns_theta_max         25.35 #xl
_diffrn_measured_fraction_theta_max 0.940 #xl
_diffrn_reflns_theta_full        25.25 #xl
_diffrn_measured_fraction_theta_full 0.940 #xl

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_reflns_number_total             5780 #xl
_reflns_number_gt                4679 #xl
_reflns_threshold_expression     >2sigma(I) #xl
_reflns_special_details          ?
#?# "A description of reflection data not covered by the other data
#?# names. It should include details of the Friedel pairs."

_refine_ls_structure_factor_coef Fsqd #xl
_refine_ls_matrix_type           full #xl
_refine_ls_weighting_scheme      calc #xl
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0135P)²+0.2175P] where P=(Fo²+2Fc²)/3' #xl
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none #xl
_refine_ls_extinction_coef       ? #xl
_refine_ls_abs_structure_details ? #xl
_refine_ls_abs_structure_Flack   ? #xl
_refine_ls_number_reflns         5780 #xl
_refine_ls_number_parameters     388 #xl
_refine_ls_number_restraints     0 #xl
_refine_ls_R_factor_all          0.0543 #xl
_refine_ls_R_factor_gt           0.0388 #xl
_refine_ls_wR_factor_ref         0.0816 #xl
_refine_ls_wR_factor_gt          0.0715 #xl
_refine_ls_goodness_of_fit_ref   1.060 #xl
_refine_ls_restrained_S_all      1.060 #xl
_refine_ls_shift/su_max          0.000 #xl
_refine_ls_shift/su_mean         0.000 #xl
_refine_diff_density_max         0.760 #xl
_refine_diff_density_min         -0.564 #xl
_refine_diff_density_rms         0.108 #xl

_refine_special_details          
;
C-bonded H: constr
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  
'SHELXL-97 (G. M. Sheldrick. University of Göttingen, 97-2 version)'

_computing_molecular_graphics    ?


_computing_publication_material  ?

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 0.29923(3) 0.39573(3) 0.23801(2) 0.01013(10) Uani 1 1 d . . .
Br1 Br 0.33156(4) 0.42859(3) 0.42926(3) 0.01434(11) Uani 1 1 d . . .
P1 P 0.29751(10) 0.60057(9) 0.29077(8) 0.0108(2) Uani 1 1 d . . .
P2 P 0.31683(10) 0.20225(9) 0.23830(8) 0.0108(2) Uani 1 1 d . . .
F1 F 0.7222(3) 0.7659(2) 0.1442(2) 0.0385(7) Uani 1 1 d . . .
F2 F 0.9334(2) 0.8027(2) 0.1124(2) 0.0386(7) Uani 1 1 d . . .
F3 F 0.8389(3) 0.6580(3) 0.1876(2) 0.0472(8) Uani 1 1 d . . .
F4 F 0.7787(3) 0.6324(2) 0.0225(2) 0.0496(8) Uani 1 1 d . . .
O1 O 0.4966(3) 0.4478(2) 0.1003(2) 0.0226(7) Uani 1 1 d . . .
O2 O 0.0393(3) 0.2957(2) 0.1242(2) 0.0207(7) Uani 1 1 d . . .
N1 N 0.4286(3) 0.4304(3) 0.1624(2) 0.0143(8) Uani 1 1 d . . .
N2 N 0.1349(3) 0.3342(3) 0.1794(2) 0.0145(8) Uani 1 1 d . . .
B1 B 0.8172(5) 0.7126(5) 0.1166(4) 0.0221(12) Uani 1 1 d . . .
C1 C 0.1698(4) 0.6119(3) 0.3744(3) 0.0113(9) Uani 1 1 d . . .
H1 H 0.2032 0.6066 0.4404 0.014 Uiso 1 1 calc R . .
C2 C 0.1350(4) 0.7274(3) 0.3972(3) 0.0163(9) Uani 1 1 d . . .
H2A H 0.2076 0.7959 0.4392 0.020 Uiso 1 1 calc R . .
H2B H 0.1127 0.7454 0.3346 0.020 Uiso 1 1 calc R . .
C3 C 0.0158(4) 0.6964(3) 0.4544(3) 0.0185(10) Uani 1 1 d . . .
H3A H -0.0355 0.7506 0.4548 0.022 Uiso 1 1 calc R . .
H3B H 0.0426 0.7013 0.5246 0.022 Uiso 1 1 calc R . .
C4 C -0.0638(4) 0.5678(3) 0.3956(3) 0.0215(10) Uani 1 1 d . . .
H4A H -0.1315 0.5669 0.3456 0.026 Uiso 1 1 calc R . .
H4B H -0.1075 0.5223 0.4418 0.026 Uiso 1 1 calc R . .
C5 C 0.0365(4) 0.5133(3) 0.3422(3) 0.0166(9) Uani 1 1 d . . .
H5A H 0.0367 0.4424 0.3634 0.020 Uiso 1 1 calc R . .
H5B H 0.0151 0.4896 0.2683 0.020 Uiso 1 1 calc R . .
C6 C 0.2697(4) 0.6653(3) 0.1910(3) 0.0129(9) Uani 1 1 d . . .
H6 H 0.2736 0.7490 0.2238 0.016 Uiso 1 1 calc R . .
C7 C 0.3679(4) 0.6704(3) 0.1116(3) 0.0164(9) Uani 1 1 d . . .
H7A H 0.4547 0.7296 0.1406 0.020 Uiso 1 1 calc R . .
H7B H 0.3780 0.5916 0.0829 0.020 Uiso 1 1 calc R . .
C8 C 0.3021(4) 0.7083(4) 0.0322(3) 0.0217(10) Uani 1 1 d . . .
H8A H 0.3258 0.7961 0.0501 0.026 Uiso 1 1 calc R . .
H8B H 0.3293 0.6803 -0.0348 0.026 Uiso 1 1 calc R . .
C9 C 0.1551(4) 0.6503(4) 0.0322(3) 0.0253(11) Uani 1 1 d . . .
H9A H 0.1186 0.5845 -0.0300 0.030 Uiso 1 1 calc R . .
H9B H 0.1095 0.7094 0.0361 0.030 Uiso 1 1 calc R . .
C10 C 0.1377(4) 0.6024(4) 0.1252(3) 0.0179(10) Uani 1 1 d . . .
H10A H 0.0661 0.6220 0.1613 0.022 Uiso 1 1 calc R . .
H10B H 0.1177 0.5150 0.1056 0.022 Uiso 1 1 calc R . .
C11 C 0.4526(4) 0.6983(3) 0.3679(3) 0.0124(9) Uani 1 1 d . . .
H11 H 0.4460 0.6857 0.4363 0.015 Uiso 1 1 calc R . .
C12 C 0.5769(4) 0.6735(3) 0.3321(3) 0.0141(9) Uani 1 1 d . . .
H12A H 0.5759 0.6601 0.2585 0.017 Uiso 1 1 calc R . .
H12B H 0.5853 0.6028 0.3495 0.017 Uiso 1 1 calc R . .
C13 C 0.6897(4) 0.7869(3) 0.3886(3) 0.0228(10) Uani 1 1 d . . .
H13A H 0.7356 0.7717 0.4439 0.027 Uiso 1 1 calc R . .
H13B H 0.7538 0.8121 0.3422 0.027 Uiso 1 1 calc R . .
C14 C 0.6284(4) 0.8832(4) 0.4304(4) 0.0383(14) Uani 1 1 d . . .
H14A H 0.6324 0.9011 0.5045 0.046 Uiso 1 1 calc R . .
H14B H 0.6754 0.9572 0.4128 0.046 Uiso 1 1 calc R . .
C15 C 0.4867(4) 0.8335(3) 0.3828(3) 0.0196(10) Uani 1 1 d . . .
H15A H 0.4786 0.8515 0.3177 0.023 Uiso 1 1 calc R . .
H15B H 0.4294 0.8661 0.4279 0.023 Uiso 1 1 calc R . .
C16 C 0.1945(4) 0.1277(3) 0.3104(3) 0.0104(9) Uani 1 1 d . . .
H16 H 0.2262 0.1687 0.3831 0.012 Uiso 1 1 calc R . .
C17 C 0.1676(4) -0.0066(3) 0.2967(3) 0.0156(9) Uani 1 1 d . . .
H17A H 0.1475 -0.0522 0.2249 0.019 Uiso 1 1 calc R . .
H17B H 0.2429 -0.0213 0.3267 0.019 Uiso 1 1 calc R . .
C18 C 0.0481(4) -0.0382(3) 0.3538(3) 0.0196(10) Uani 1 1 d . . .
H18A H 0.0749 -0.0162 0.4269 0.024 Uiso 1 1 calc R . .
H18B H -0.0013 -0.1245 0.3303 0.024 Uiso 1 1 calc R . .
C19 C -0.0359(4) 0.0350(3) 0.3304(3) 0.0150(9) Uani 1 1 d . . .
H19A H -0.0719 0.0689 0.3916 0.018 Uiso 1 1 calc R . .
H19B H -0.1096 -0.0158 0.2781 0.018 Uiso 1 1 calc R . .
C20 C 0.0564(4) 0.1359(3) 0.2924(3) 0.0131(9) Uani 1 1 d . . .
H20A H 0.0321 0.1236 0.2201 0.016 Uiso 1 1 calc R . .
H20B H 0.0526 0.2145 0.3307 0.016 Uiso 1 1 calc R . .
C21 C 0.4765(4) 0.2221(3) 0.3024(3) 0.0127(9) Uani 1 1 d . . .
H21 H 0.4720 0.2553 0.3757 0.015 Uiso 1 1 calc R . .
C22 C 0.5148(4) 0.1091(3) 0.2934(3) 0.0192(10) Uani 1 1 d . . .
H22A H 0.4684 0.0632 0.3384 0.023 Uiso 1 1 calc R . .
H22B H 0.4949 0.0573 0.2234 0.023 Uiso 1 1 calc R . .
C23 C 0.6617(4) 0.1589(4) 0.3255(3) 0.0226(10) Uani 1 1 d . . .
H23A H 0.6807 0.1910 0.3995 0.027 Uiso 1 1 calc R . .
H23B H 0.7035 0.0972 0.3023 0.027 Uiso 1 1 calc R . .
C24 C 0.7085(4) 0.2575(4) 0.2743(4) 0.0289(12) Uani 1 1 d . . .
H24A H 0.7248 0.2248 0.2045 0.035 Uiso 1 1 calc R . .
H24B H 0.7905 0.3185 0.3114 0.035 Uiso 1 1 calc R . .
C25 C 0.5974(4) 0.3118(3) 0.2750(3) 0.0182(10) Uani 1 1 d . . .
H25A H 0.5785 0.3217 0.2081 0.022 Uiso 1 1 calc R . .
H25B H 0.6220 0.3904 0.3255 0.022 Uiso 1 1 calc R . .
C26 C 0.2991(4) 0.0963(3) 0.1151(3) 0.0143(9) Uani 1 1 d . . .
H26 H 0.3135 0.0242 0.1270 0.017 Uiso 1 1 calc R . .
C27 C 0.3971(4) 0.1390(3) 0.0434(3) 0.0156(9) Uani 1 1 d . . .
H27A H 0.4871 0.1471 0.0680 0.019 Uiso 1 1 calc R . .
H27B H 0.3958 0.2162 0.0351 0.019 Uiso 1 1 calc R . .
C28 C 0.3468(4) 0.0390(3) -0.0557(3) 0.0173(10) Uani 1 1 d . . .
H28A H 0.3852 -0.0248 -0.0584 0.021 Uiso 1 1 calc R . .
H28B H 0.3690 0.0704 -0.1143 0.021 Uiso 1 1 calc R . .
C29 C 0.1968(4) -0.0082(4) -0.0545(3) 0.0208(10) Uani 1 1 d . . .
H29A H 0.1517 0.0108 -0.1078 0.025 Uiso 1 1 calc R . .
H29B H 0.1661 -0.0956 -0.0661 0.025 Uiso 1 1 calc R . .
C30 C 0.1680(4) 0.0536(3) 0.0498(3) 0.0177(10) Uani 1 1 d . . .
H30A H 0.1386 0.1214 0.0472 0.021 Uiso 1 1 calc R . .
H30B H 0.0998 -0.0030 0.0758 0.021 Uiso 1 1 calc R . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 1.779(3) . ?
Ru1 N2 1.780(3) . ?
Ru1 P1 2.4438(10) . ?
Ru1 P2 2.4479(10) . ?
Ru1 Br1 2.5734(5) . ?
P1 C6 1.826(4) . ?
P1 C1 1.840(4) . ?
P1 C11 1.844(4) . ?
P2 C26 1.826(4) . ?
P2 C16 1.837(4) . ?
P2 C21 1.839(4) . ?
F1 B1 1.393(6) . ?
F2 B1 1.408(5) . ?
F3 B1 1.379(6) . ?
F4 B1 1.379(5) . ?
O1 N1 1.164(4) . ?
O2 N2 1.162(4) . ?
C1 C5 1.534(5) . ?
C1 C2 1.540(5) . ?
C1 H1 1.0000 . ?
C2 C3 1.528(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.539(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.553(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C10 1.534(5) . ?
C6 C7 1.546(5) . ?
C6 H6 1.0000 . ?
C7 C8 1.539(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.527(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.542(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.535(5) . ?
C11 C15 1.544(5) . ?
C11 H11 1.0000 . ?
C12 C13 1.543(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.528(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.523(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.546(5) . ?
C16 C20 1.547(5) . ?
C16 H16 1.0000 . ?
C17 C18 1.531(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.545(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.550(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.546(5) . ?
C21 C25 1.555(5) . ?
C21 H21 1.0000 . ?
C22 C23 1.523(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.520(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.545(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C30 1.528(5) . ?
C26 C27 1.536(5) . ?
C26 H26 1.0000 . ?
C27 C28 1.541(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.545(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.540(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N2 118.83(15) . . ?
N1 Ru1 P1 93.11(10) . . ?
N2 Ru1 P1 95.05(10) . . ?
N1 Ru1 P2 95.01(10) . . ?
N2 Ru1 P2 93.95(10) . . ?
P1 Ru1 P2 163.12(4) . . ?
N1 Ru1 Br1 124.57(11) . . ?
N2 Ru1 Br1 116.60(10) . . ?
P1 Ru1 Br1 81.95(3) . . ?
P2 Ru1 Br1 81.26(3) . . ?
C6 P1 C1 106.37(18) . . ?
C6 P1 C11 108.24(18) . . ?
C1 P1 C11 104.94(18) . . ?
C6 P1 Ru1 116.56(13) . . ?
C1 P1 Ru1 110.23(12) . . ?
C11 P1 Ru1 109.82(12) . . ?
C26 P2 C16 106.69(18) . . ?
C26 P2 C21 106.82(18) . . ?
C16 P2 C21 105.34(18) . . ?
C26 P2 Ru1 116.03(13) . . ?
C16 P2 Ru1 111.14(12) . . ?
C21 P2 Ru1 110.19(12) . . ?
O1 N1 Ru1 168.7(3) . . ?
O2 N2 Ru1 166.6(3) . . ?
F4 B1 F3 111.3(4) . . ?
F4 B1 F1 110.1(4) . . ?
F3 B1 F1 109.6(4) . . ?
F4 B1 F2 108.5(4) . . ?
F3 B1 F2 109.4(4) . . ?
F1 B1 F2 107.8(4) . . ?
C5 C1 C2 103.7(3) . . ?
C5 C1 P1 116.2(3) . . ?
C2 C1 P1 117.2(3) . . ?
C5 C1 H1 106.3 . . ?
C2 C1 H1 106.3 . . ?
P1 C1 H1 106.3 . . ?
C3 C2 C1 101.7(3) . . ?
C3 C2 H2A 111.4 . . ?
C1 C2 H2A 111.4 . . ?
C3 C2 H2B 111.4 . . ?
C1 C2 H2B 111.4 . . ?
H2A C2 H2B 109.3 . . ?
C2 C3 C4 103.9(3) . . ?
C2 C3 H3A 111.0 . . ?
C4 C3 H3A 111.0 . . ?
C2 C3 H3B 111.0 . . ?
C4 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
C3 C4 C5 105.8(3) . . ?
C3 C4 H4A 110.6 . . ?
C5 C4 H4A 110.6 . . ?
C3 C4 H4B 110.6 . . ?
C5 C4 H4B 110.6 . . ?
H4A C4 H4B 108.7 . . ?
C1 C5 C4 105.4(3) . . ?
C1 C5 H5A 110.7 . . ?
C4 C5 H5A 110.7 . . ?
C1 C5 H5B 110.7 . . ?
C4 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
C10 C6 C7 102.1(3) . . ?
C10 C6 P1 115.6(3) . . ?
C7 C6 P1 116.7(3) . . ?
C10 C6 H6 107.3 . . ?
C7 C6 H6 107.3 . . ?
P1 C6 H6 107.3 . . ?
C8 C7 C6 102.2(3) . . ?
C8 C7 H7A 111.3 . . ?
C6 C7 H7A 111.3 . . ?
C8 C7 H7B 111.3 . . ?
C6 C7 H7B 111.3 . . ?
H7A C7 H7B 109.2 . . ?
C9 C8 C7 105.4(3) . . ?
C9 C8 H8A 110.7 . . ?
C7 C8 H8A 110.7 . . ?
C9 C8 H8B 110.7 . . ?
C7 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
C8 C9 C10 106.6(3) . . ?
C8 C9 H9A 110.4 . . ?
C10 C9 H9A 110.4 . . ?
C8 C9 H9B 110.4 . . ?
C10 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?
C6 C10 C9 104.6(3) . . ?
C6 C10 H10A 110.8 . . ?
C9 C10 H10A 110.8 . . ?
C6 C10 H10B 110.8 . . ?
C9 C10 H10B 110.8 . . ?
H10A C10 H10B 108.9 . . ?
C12 C11 C15 103.4(3) . . ?
C12 C11 P1 115.9(3) . . ?
C15 C11 P1 117.1(3) . . ?
C12 C11 H11 106.6 . . ?
C15 C11 H11 106.6 . . ?
P1 C11 H11 106.6 . . ?
C11 C12 C13 104.4(3) . . ?
C11 C12 H12A 110.9 . . ?
C13 C12 H12A 110.9 . . ?
C11 C12 H12B 110.9 . . ?
C13 C12 H12B 110.9 . . ?
H12A C12 H12B 108.9 . . ?
C14 C13 C12 106.9(3) . . ?
C14 C13 H13A 110.3 . . ?
C12 C13 H13A 110.3 . . ?
C14 C13 H13B 110.3 . . ?
C12 C13 H13B 110.3 . . ?
H13A C13 H13B 108.6 . . ?
C15 C14 C13 106.2(3) . . ?
C15 C14 H14A 110.5 . . ?
C13 C14 H14A 110.5 . . ?
C15 C14 H14B 110.5 . . ?
C13 C14 H14B 110.5 . . ?
H14A C14 H14B 108.7 . . ?
C14 C15 C11 103.0(3) . . ?
C14 C15 H15A 111.2 . . ?
C11 C15 H15A 111.2 . . ?
C14 C15 H15B 111.2 . . ?
C11 C15 H15B 111.2 . . ?
H15A C15 H15B 109.1 . . ?
C17 C16 C20 103.4(3) . . ?
C17 C16 P2 117.9(3) . . ?
C20 C16 P2 114.8(3) . . ?
C17 C16 H16 106.7 . . ?
C20 C16 H16 106.7 . . ?
P2 C16 H16 106.7 . . ?
C18 C17 C16 101.8(3) . . ?
C18 C17 H17A 111.4 . . ?
C16 C17 H17A 111.4 . . ?
C18 C17 H17B 111.4 . . ?
C16 C17 H17B 111.4 . . ?
H17A C17 H17B 109.3 . . ?
C17 C18 C19 105.0(3) . . ?
C17 C18 H18A 110.7 . . ?
C19 C18 H18A 110.7 . . ?
C17 C18 H18B 110.7 . . ?
C19 C18 H18B 110.7 . . ?
H18A C18 H18B 108.8 . . ?
C18 C19 C20 106.4(3) . . ?
C18 C19 H19A 110.5 . . ?
C20 C19 H19A 110.5 . . ?
C18 C19 H19B 110.5 . . ?
C20 C19 H19B 110.5 . . ?
H19A C19 H19B 108.6 . . ?
C16 C20 C19 104.7(3) . . ?
C16 C20 H20A 110.8 . . ?
C19 C20 H20A 110.8 . . ?
C16 C20 H20B 110.8 . . ?
C19 C20 H20B 110.8 . . ?
H20A C20 H20B 108.9 . . ?
C22 C21 C25 104.8(3) . . ?
C22 C21 P2 117.2(3) . . ?
C25 C21 P2 116.1(3) . . ?
C22 C21 H21 105.9 . . ?
C25 C21 H21 105.9 . . ?
P2 C21 H21 105.9 . . ?
C23 C22 C21 103.2(3) . . ?
C23 C22 H22A 111.1 . . ?
C21 C22 H22A 111.1 . . ?
C23 C22 H22B 111.1 . . ?
C21 C22 H22B 111.1 . . ?
H22A C22 H22B 109.1 . . ?
C24 C23 C22 103.3(3) . . ?
C24 C23 H23A 111.1 . . ?
C22 C23 H23A 111.1 . . ?
C24 C23 H23B 111.1 . . ?
C22 C23 H23B 111.1 . . ?
H23A C23 H23B 109.1 . . ?
C23 C24 C25 105.8(3) . . ?
C23 C24 H24A 110.6 . . ?
C25 C24 H24A 110.6 . . ?
C23 C24 H24B 110.6 . . ?
C25 C24 H24B 110.6 . . ?
H24A C24 H24B 108.7 . . ?
C24 C25 C21 105.6(3) . . ?
C24 C25 H25A 110.6 . . ?
C21 C25 H25A 110.6 . . ?
C24 C25 H25B 110.6 . . ?
C21 C25 H25B 110.6 . . ?
H25A C25 H25B 108.8 . . ?
C30 C26 C27 102.2(3) . . ?
C30 C26 P2 117.8(3) . . ?
C27 C26 P2 115.4(3) . . ?
C30 C26 H26 106.9 . . ?
C27 C26 H26 106.9 . . ?
P2 C26 H26 106.9 . . ?
C26 C27 C28 102.9(3) . . ?
C26 C27 H27A 111.2 . . ?
C28 C27 H27A 111.2 . . ?
C26 C27 H27B 111.2 . . ?
C28 C27 H27B 111.2 . . ?
H27A C27 H27B 109.1 . . ?
C27 C28 C29 104.7(3) . . ?
C27 C28 H28A 110.8 . . ?
C29 C28 H28A 110.8 . . ?
C27 C28 H28B 110.8 . . ?
C29 C28 H28B 110.8 . . ?
H28A C28 H28B 108.9 . . ?
C30 C29 C28 106.7(3) . . ?
C30 C29 H29A 110.4 . . ?
C28 C29 H29A 110.4 . . ?
C30 C29 H29B 110.4 . . ?
C28 C29 H29B 110.4 . . ?
H29A C29 H29B 108.6 . . ?
C26 C30 C29 103.9(3) . . ?
C26 C30 H30A 111.0 . . ?
C29 C30 H30A 111.0 . . ?
C26 C30 H30B 111.0 . . ?
C29 C30 H30B 111.0 . . ?
H30A C30 H30B 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ru1 P1 C6 57.82(18) . . . . ?
N2 Ru1 P1 C6 -61.50(18) . . . . ?
P2 Ru1 P1 C6 176.55(16) . . . . ?
Br1 Ru1 P1 C6 -177.69(14) . . . . ?
N1 Ru1 P1 C1 179.17(17) . . . . ?
N2 Ru1 P1 C1 59.85(17) . . . . ?
P2 Ru1 P1 C1 -62.11(19) . . . . ?
Br1 Ru1 P1 C1 -56.35(14) . . . . ?
N1 Ru1 P1 C11 -65.69(18) . . . . ?
N2 Ru1 P1 C11 174.99(17) . . . . ?
P2 Ru1 P1 C11 53.04(19) . . . . ?
Br1 Ru1 P1 C11 58.79(14) . . . . ?
N1 Ru1 P2 C26 -57.37(17) . . . . ?
N2 Ru1 P2 C26 62.06(17) . . . . ?
P1 Ru1 P2 C26 -175.85(16) . . . . ?
Br1 Ru1 P2 C26 178.38(14) . . . . ?
N1 Ru1 P2 C16 -179.48(17) . . . . ?
N2 Ru1 P2 C16 -60.05(17) . . . . ?
P1 Ru1 P2 C16 62.04(19) . . . . ?
Br1 Ru1 P2 C16 56.27(13) . . . . ?
N1 Ru1 P2 C21 64.14(17) . . . . ?
N2 Ru1 P2 C21 -176.43(17) . . . . ?
P1 Ru1 P2 C21 -54.34(19) . . . . ?
Br1 Ru1 P2 C21 -60.11(14) . . . . ?
N2 Ru1 N1 O1 5.1(15) . . . . ?
P1 Ru1 N1 O1 -92.4(15) . . . . ?
P2 Ru1 N1 O1 102.4(15) . . . . ?
Br1 Ru1 N1 O1 -174.8(14) . . . . ?
N1 Ru1 N2 O2 0.8(13) . . . . ?
P1 Ru1 N2 O2 97.2(13) . . . . ?
P2 Ru1 N2 O2 -97.1(13) . . . . ?
Br1 Ru1 N2 O2 -179.3(12) . . . . ?
C6 P1 C1 C5 83.2(3) . . . . ?
C11 P1 C1 C5 -162.2(3) . . . . ?
Ru1 P1 C1 C5 -44.0(3) . . . . ?
C6 P1 C1 C2 -40.3(3) . . . . ?
C11 P1 C1 C2 74.3(3) . . . . ?
Ru1 P1 C1 C2 -167.5(3) . . . . ?
C5 C1 C2 C3 42.7(4) . . . . ?
P1 C1 C2 C3 172.3(3) . . . . ?
C1 C2 C3 C4 -41.8(4) . . . . ?
C2 C3 C4 C5 25.3(4) . . . . ?
C2 C1 C5 C4 -27.0(4) . . . . ?
P1 C1 C5 C4 -157.2(3) . . . . ?
C3 C4 C5 C1 1.2(4) . . . . ?
C1 P1 C6 C10 -61.8(3) . . . . ?
C11 P1 C6 C10 -174.1(3) . . . . ?
Ru1 P1 C6 C10 61.6(3) . . . . ?
C1 P1 C6 C7 178.1(3) . . . . ?
C11 P1 C6 C7 65.8(3) . . . . ?
Ru1 P1 C6 C7 -58.5(3) . . . . ?
C10 C6 C7 C8 43.7(4) . . . . ?
P1 C6 C7 C8 170.7(3) . . . . ?
C6 C7 C8 C9 -34.1(4) . . . . ?
C7 C8 C9 C10 11.5(5) . . . . ?
C7 C6 C10 C9 -36.8(4) . . . . ?
P1 C6 C10 C9 -164.5(3) . . . . ?
C8 C9 C10 C6 15.9(4) . . . . ?
C6 P1 C11 C12 -87.8(3) . . . . ?
C1 P1 C11 C12 159.0(3) . . . . ?
Ru1 P1 C11 C12 40.5(3) . . . . ?
C6 P1 C11 C15 34.7(4) . . . . ?
C1 P1 C11 C15 -78.5(3) . . . . ?
Ru1 P1 C11 C15 163.0(3) . . . . ?
C15 C11 C12 C13 34.3(4) . . . . ?
P1 C11 C12 C13 163.7(3) . . . . ?
C11 C12 C13 C14 -15.1(5) . . . . ?
C12 C13 C14 C15 -10.1(5) . . . . ?
C13 C14 C15 C11 31.2(5) . . . . ?
C12 C11 C15 C14 -40.5(4) . . . . ?
P1 C11 C15 C14 -169.3(3) . . . . ?
C26 P2 C16 C17 37.4(3) . . . . ?
C21 P2 C16 C17 -75.9(3) . . . . ?
Ru1 P2 C16 C17 164.8(2) . . . . ?
C26 P2 C16 C20 -84.9(3) . . . . ?
C21 P2 C16 C20 161.8(3) . . . . ?
Ru1 P2 C16 C20 42.5(3) . . . . ?
C20 C16 C17 C18 -43.2(4) . . . . ?
P2 C16 C17 C18 -171.2(3) . . . . ?
C16 C17 C18 C19 38.2(4) . . . . ?
C17 C18 C19 C20 -18.8(4) . . . . ?
C17 C16 C20 C19 31.7(4) . . . . ?
P2 C16 C20 C19 161.5(3) . . . . ?
C18 C19 C20 C16 -8.1(4) . . . . ?
C26 P2 C21 C22 -42.5(3) . . . . ?
C16 P2 C21 C22 70.7(3) . . . . ?
Ru1 P2 C21 C22 -169.4(3) . . . . ?
C26 P2 C21 C25 82.4(3) . . . . ?
C16 P2 C21 C25 -164.4(3) . . . . ?
Ru1 P2 C21 C25 -44.5(3) . . . . ?
C25 C21 C22 C23 33.3(4) . . . . ?
P2 C21 C22 C23 163.6(3) . . . . ?
C21 C22 C23 C24 -42.1(4) . . . . ?
C22 C23 C24 C25 34.8(4) . . . . ?
C23 C24 C25 C21 -13.9(5) . . . . ?
C22 C21 C25 C24 -11.9(4) . . . . ?
P2 C21 C25 C24 -143.0(3) . . . . ?
C16 P2 C26 C30 61.5(3) . . . . ?
C21 P2 C26 C30 173.8(3) . . . . ?
Ru1 P2 C26 C30 -63.0(3) . . . . ?
C16 P2 C26 C27 -177.5(3) . . . . ?
C21 P2 C26 C27 -65.2(3) . . . . ?
Ru1 P2 C26 C27 58.1(3) . . . . ?
C30 C26 C27 C28 -44.1(4) . . . . ?
P2 C26 C27 C28 -173.2(3) . . . . ?
C26 C27 C28 C29 31.5(4) . . . . ?
C27 C28 C29 C30 -7.3(4) . . . . ?
C27 C26 C30 C29 39.4(4) . . . . ?
P2 C26 C30 C29 167.0(3) . . . . ?
C28 C29 C30 C26 -19.8(4) . . . . ?

_audit_block_code                Ru_Br_(NO)2_(PCyp3)2_BF4qo145_gallien
_audit_creation_method           'form98_non/compatible with shelxl97-2'

_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H54 Br N2 O2 P2 Ru, B F4'
_chemical_formula_sum            'C30 H54 B Br F4 N2 O2 P2 Ru'
_chemical_formula_weight         804.47 #?# (Cohen, 1996)

_chemical_melting_point          ? #?# in K!

_cell_formula_units_Z            2 #?# adjust to _chemical_formula_[]

_exptl_crystal_density_diffrn    1.588

_exptl_crystal_F_000             828 #?# check!
_database_code_depnum_ccdc_archive 'CCDC 985284'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_qq041 #?# MeasurementCode

_audit_update_record             
;
29-January-2014
;

_chemical_name_common            '[RuCl(NO)2(PCyp3)2]BF4'
_chemical_compound_source        ?

_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.157 #?# in millimeters
_exptl_crystal_size_mid          0.100 #?# in millimeters
_exptl_crystal_size_min          0.057 #?# in millimeters
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_meas      ?
_exptl_special_details           ?
_audit_creation_date             ? #?# style: 18-Aug-1998

_diffrn_ambient_temperature      293(2) #?# in K
_diffrn_source_type              'Bruker I\mS'
_diffrn_source_power             50 #?# in W
_diffrn_source_voltage           50 #?# in kV
_diffrn_source_current           1 #?# in mA
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8Quest'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_detector_area_resol_mean 10.4167

_diffrn_special_details          ?
_diffrn_orient_matrix_type       ?
_diffrn_orient_matrix_UB_11      ?
_diffrn_orient_matrix_UB_12      ?
_diffrn_orient_matrix_UB_13      ?
_diffrn_orient_matrix_UB_21      ?
_diffrn_orient_matrix_UB_22      ?
_diffrn_orient_matrix_UB_23      ?
_diffrn_orient_matrix_UB_31      ?
_diffrn_orient_matrix_UB_32      ?
_diffrn_orient_matrix_UB_33      ?


_cell_length_a                   12.664(6)
_cell_length_b                   19.479(9)
_cell_length_c                   14.921(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.23(2)
_cell_angle_gamma                90.00
_cell_volume                     3431(3)
_cell_measurement_temperature    293(2) #?# in K
_cell_measurement_reflns_used    118
_cell_measurement_theta_min      3.3379
_cell_measurement_theta_max      23.6191
_cell_special_details            ?


_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_type   multi-scan
# numerical (using crystal faces), refdelf (using DIFABS)
# multi-scan (sadabs, scalepack)
_exptl_absorpt_correction_T_min  0.6790
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'

_diffrn_reflns_number            78628 #xl
_diffrn_reflns_av_R_equivalents  0.0914 #xl
_diffrn_reflns_av_sigmaI/netI    0.0639 #xl
_diffrn_reflns_limit_h_min       -16 #xl
_diffrn_reflns_limit_h_max       15 #xl
_diffrn_reflns_limit_k_min       -25 #xl
_diffrn_reflns_limit_k_max       25 #xl
_diffrn_reflns_limit_l_min       -19 #xl
_diffrn_reflns_limit_l_max       18 #xl
_diffrn_reflns_theta_min         2.55 #xl
_diffrn_reflns_theta_max         27.61 #xl
_diffrn_measured_fraction_theta_max 0.993 #xl
_diffrn_reflns_theta_full        27.55 #xl
_diffrn_measured_fraction_theta_full 0.993 #xl

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  ?
_symmetry_Int_Tables_number      14

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_reflns_number_total             7892 #xl
_reflns_number_gt                4633 #xl
_reflns_threshold_expression     >2sigma(I) #xl
_reflns_special_details          ?
#?# "A description of reflection data not covered by the other data
#?# names. It should include details of the Friedel pairs."

_refine_ls_structure_factor_coef Fsqd #xl
_refine_ls_matrix_type           full #xl
_refine_ls_weighting_scheme      calc #xl
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0518P)²+8.5112P] where P=(Fo²+2Fc²)/3' #xl
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none #xl
_refine_ls_extinction_coef       ? #xl
_refine_ls_abs_structure_details ? #xl
_refine_ls_abs_structure_Flack   ? #xl
_refine_ls_number_reflns         7892 #xl
_refine_ls_number_parameters     377 #xl
_refine_ls_number_restraints     0 #xl
_refine_ls_R_factor_all          0.1217 #xl
_refine_ls_R_factor_gt           0.0570 #xl
_refine_ls_wR_factor_ref         0.1413 #xl
_refine_ls_wR_factor_gt          0.1155 #xl
_refine_ls_goodness_of_fit_ref   1.020 #xl
_refine_ls_restrained_S_all      1.020 #xl
_refine_ls_shift/su_max          0.001 #xl
_refine_ls_shift/su_mean         0.000 #xl
_refine_diff_density_max         1.074 #xl
_refine_diff_density_min         -0.605 #xl
_refine_diff_density_rms         0.100 #xl

_refine_special_details          
;
Three carbon atoms of the cyclohexyl rings on P2 are disordered 
,two within one ring, one within the other. One carbon atom on one of the
cyclohexyl rings on P1 is also disordered. The atoms were, thus, divided into
two groups using the PART instruction. Since anisotropic refinement leads, 
in two cases, to another split instruction three of the four atoms were refined
isotropically.
;

_computing_data_collection       'Bruker Instrument Service v3.0.21'
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  
;
Sheldrick, G. M. (2008).
Acta Cryst. A64, 112--122.
;

_computing_molecular_graphics    ?


_computing_publication_material  ?


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 0.25440(3) 0.392874(17) 0.25011(3) 0.02585(12) Uani 1 1 d . C .
Cl1 Cl 0.06821(11) 0.42040(10) 0.14946(10) 0.0670(5) Uani 1 1 d . . .
P1 P 0.18759(9) 0.40810(6) 0.38540(8) 0.0273(3) Uani 1 1 d . C .
P2 P 0.30130(9) 0.41333(6) 0.10634(8) 0.0278(3) Uani 1 1 d . . .
O1 O 0.3049(4) 0.2521(2) 0.2692(3) 0.0691(12) Uani 1 1 d . G .
O2 O 0.4887(3) 0.4174(3) 0.3668(3) 0.0699(13) Uani 1 1 d . G .
N1 N 0.2446(4) 0.2983(2) 0.2411(3) 0.0414(9) Uani 1 1 d . . .
N2 N 0.3965(3) 0.4075(2) 0.3234(3) 0.0400(10) Uani 1 1 d . . .
C1 C 0.1897(4) 0.4985(2) 0.4182(3) 0.0368(11) Uani 1 1 d . . .
H1 H 0.1790 0.5007 0.4800 0.044 Uiso 1 1 calc R . .
C2 C 0.2990(5) 0.5373(3) 0.4297(5) 0.0631(17) Uani 1 1 d . . .
H2A H 0.3590 0.5253 0.4896 0.076 Uiso 1 1 calc R . .
H2B H 0.3239 0.5273 0.3768 0.076 Uiso 1 1 calc R . .
C3 C 0.2669(6) 0.6113(3) 0.4293(6) 0.075(2) Uani 1 1 d . . .
H3A H 0.3141 0.6399 0.4059 0.090 Uiso 1 1 calc R . .
H3B H 0.2754 0.6263 0.4935 0.090 Uiso 1 1 calc R . .
C4 C 0.1455(6) 0.6157(3) 0.3634(5) 0.075(2) Uani 1 1 d . . .
H4A H 0.1402 0.6364 0.3028 0.090 Uiso 1 1 calc R . .
H4B H 0.1029 0.6437 0.3921 0.090 Uiso 1 1 calc R . .
C5 C 0.0977(5) 0.5431(3) 0.3466(4) 0.0542(15) Uani 1 1 d . . .
H5A H 0.0833 0.5285 0.2811 0.065 Uiso 1 1 calc R . .
H5B H 0.0276 0.5404 0.3589 0.065 Uiso 1 1 calc R . .
C6 C 0.0401(4) 0.3809(3) 0.3539(3) 0.0377(11) Uani 1 1 d . . .
H6 H -0.0056 0.4106 0.3011 0.045 Uiso 1 1 calc R . .
C7 C -0.0096(4) 0.3870(3) 0.4333(4) 0.0567(15) Uani 1 1 d . . .
H7A H 0.0468 0.3761 0.4957 0.068 Uiso 1 1 calc R . .
H7B H -0.0385 0.4328 0.4352 0.068 Uiso 1 1 calc R . .
C8 C -0.1047(7) 0.3346(4) 0.4043(7) 0.101(3) Uani 1 1 d . . .
H8A H -0.1003 0.3066 0.4593 0.121 Uiso 1 1 calc R . .
H8B H -0.1774 0.3578 0.3816 0.121 Uiso 1 1 calc R . .
C9 C -0.0939(6) 0.2909(4) 0.3276(6) 0.097(3) Uani 1 1 d . . .
H9A H -0.1559 0.2998 0.2675 0.117 Uiso 1 1 calc R . .
H9B H -0.0962 0.2429 0.3439 0.117 Uiso 1 1 calc R . .
C10 C 0.0156(4) 0.3070(3) 0.3175(5) 0.0575(16) Uani 1 1 d . . .
H10A H 0.0094 0.3036 0.2509 0.069 Uiso 1 1 calc R . .
H10B H 0.0747 0.2761 0.3561 0.069 Uiso 1 1 calc R . .
C11 C 0.2698(4) 0.3646(2) 0.4983(3) 0.0341(10) Uani 1 1 d . . .
H11 H 0.2266 0.3701 0.5406 0.041 Uiso 1 1 calc R A 1
C12 C 0.3887(5) 0.3913(3) 0.5547(4) 0.0647(17) Uani 1 1 d . C .
H12A H 0.4291 0.4020 0.5123 0.078 Uiso 1 1 calc R B 1
H12B H 0.3861 0.4319 0.5915 0.078 Uiso 1 1 calc R B 1
C13A C 0.4433(6) 0.3318(4) 0.6202(6) 0.084(2) Uiso 0.56(2) 1 d P C 1
H13A H 0.5248 0.3373 0.6483 0.101 Uiso 0.56(2) 1 calc PR C 1
H13B H 0.4134 0.3272 0.6713 0.101 Uiso 0.56(2) 1 calc PR C 1
C14A C 0.4142(15) 0.2766(8) 0.5593(11) 0.086(6) Uiso 0.56(2) 1 d P C 1
H14A H 0.4219 0.2343 0.5954 0.103 Uiso 0.56(2) 1 calc PR C 1
H14B H 0.4625 0.2740 0.5216 0.103 Uiso 0.56(2) 1 calc PR C 1
C15A C 0.2861(6) 0.2881(4) 0.4912(5) 0.0762(19) Uiso 0.56(2) 1 d P C 1
H15A H 0.2739 0.2747 0.4256 0.091 Uiso 0.56(2) 1 calc PR C 1
H15B H 0.2350 0.2623 0.5138 0.091 Uiso 0.56(2) 1 calc PR C 1
C13B C 0.4433(6) 0.3318(4) 0.6202(6) 0.084(2) Uiso 0.44(2) 1 d P C 2
H13C H 0.4521 0.3429 0.6859 0.101 Uiso 0.44(2) 1 calc PR C 2
H13D H 0.5176 0.3227 0.6181 0.101 Uiso 0.44(2) 1 calc PR C 2
C14B C 0.3647(14) 0.2661(7) 0.5850(11) 0.058(6) Uiso 0.44(2) 1 d P C 2
H14C H 0.4081 0.2263 0.5795 0.070 Uiso 0.44(2) 1 calc PR C 2
H14D H 0.3253 0.2554 0.6282 0.070 Uiso 0.44(2) 1 calc PR C 2
C15B C 0.2861(6) 0.2881(4) 0.4912(5) 0.0762(19) Uiso 0.44(2) 1 d P C 2
H15C H 0.2144 0.2643 0.4752 0.091 Uiso 0.44(2) 1 calc PR C 2
H15D H 0.3170 0.2784 0.4419 0.091 Uiso 0.44(2) 1 calc PR C 2
C16 C 0.2985(4) 0.5050(2) 0.0769(3) 0.0369(11) Uani 1 1 d . F .
H16 H 0.3318 0.5091 0.0272 0.044 Uiso 1 1 calc R D 1
C17 C 0.3713(5) 0.5490(3) 0.1613(4) 0.0540(15) Uani 1 1 d . . .
H17A H 0.3759 0.5285 0.2218 0.065 Uiso 1 1 calc R E 1
H17B H 0.4474 0.5537 0.1608 0.065 Uiso 1 1 calc R E 1
C18A C 0.3133(5) 0.6174(3) 0.1477(4) 0.0599(16) Uani 0.58(3) 1 d P F 1
H18A H 0.3365 0.6466 0.1055 0.072 Uiso 0.58(3) 1 calc PR F 1
H18B H 0.3293 0.6405 0.2088 0.072 Uiso 0.58(3) 1 calc PR F 1
C19A C 0.1885(11) 0.5986(9) 0.1021(16) 0.055(5) Uani 0.58(3) 1 d P F 1
H19A H 0.1587 0.5853 0.1510 0.066 Uiso 0.58(3) 1 calc PR F 1
H19B H 0.1449 0.6371 0.0663 0.066 Uiso 0.58(3) 1 calc PR F 1
C20A C 0.1837(5) 0.5406(3) 0.0375(5) 0.0679(19) Uani 0.58(3) 1 d P F 1
H20A H 0.1688 0.5569 -0.0273 0.082 Uiso 0.58(3) 1 calc PR F 1
H20B H 0.1239 0.5090 0.0361 0.082 Uiso 0.58(3) 1 calc PR F 1
C18B C 0.3133(5) 0.6174(3) 0.1477(4) 0.0599(16) Uani 0.42(3) 1 d P F 2
H18C H 0.2969 0.6291 0.2045 0.072 Uiso 0.42(3) 1 calc PR F 2
H18D H 0.3622 0.6526 0.1379 0.072 Uiso 0.42(3) 1 calc PR F 2
C19B C 0.2080(19) 0.6136(10) 0.0639(18) 0.051(5) Uani 0.42(3) 1 d P F 2
H19C H 0.2158 0.6388 0.0106 0.061 Uiso 0.42(3) 1 calc PR F 2
H19D H 0.1463 0.6336 0.0790 0.061 Uiso 0.42(3) 1 calc PR F 2
C20B C 0.1837(5) 0.5406(3) 0.0375(5) 0.0679(19) Uani 0.42(3) 1 d P F 2
H20C H 0.1499 0.5353 -0.0317 0.082 Uiso 0.42(3) 1 calc PR F 2
H20D H 0.1325 0.5217 0.0663 0.082 Uiso 0.42(3) 1 calc PR F 2
C21 C 0.4485(4) 0.3893(3) 0.1310(4) 0.0391(11) Uani 1 1 d . G .
H21 H 0.4937 0.4181 0.1852 0.047 Uiso 1 1 calc R . .
C22 C 0.4967(6) 0.4018(4) 0.0520(5) 0.085(2) Uani 1 1 d . . .
H22A H 0.4384 0.3960 -0.0111 0.102 Uiso 1 1 calc R G .
H22B H 0.5271 0.4480 0.0566 0.102 Uiso 1 1 calc R . .
C23 C 0.5881(6) 0.3500(4) 0.0680(6) 0.080(2) Uani 1 1 d . G .
H23A H 0.5750 0.3240 0.0095 0.095 Uiso 1 1 calc R . .
H23B H 0.6608 0.3729 0.0853 0.095 Uiso 1 1 calc R . .
C24 C 0.5885(6) 0.3033(4) 0.1465(6) 0.085(2) Uani 1 1 d . . .
H24A H 0.6531 0.3129 0.2045 0.102 Uiso 1 1 calc R G .
H24B H 0.5929 0.2559 0.1282 0.102 Uiso 1 1 calc R . .
C25 C 0.4811(4) 0.3154(3) 0.1632(4) 0.0507(14) Uani 1 1 d . G .
H25A H 0.4925 0.3098 0.2307 0.061 Uiso 1 1 calc R . .
H25B H 0.4227 0.2837 0.1257 0.061 Uiso 1 1 calc R . .
C26A C 0.2096(5) 0.3695(3) -0.0012(5) 0.0661(17) Uiso 0.525(13) 1 d P G 1
H26A H 0.1380 0.3852 0.0030 0.079 Uiso 0.525(13) 1 calc PR G 1
C27A C 0.1872(11) 0.3956(6) -0.0999(9) 0.065(4) Uiso 0.525(13) 1 d P G 1
H27A H 0.2538 0.4178 -0.1040 0.078 Uiso 0.525(13) 1 calc PR G 1
H27B H 0.1247 0.4279 -0.1192 0.078 Uiso 0.525(13) 1 calc PR G 1
C28A C 0.1576(12) 0.3316(6) -0.1615(9) 0.066(4) Uiso 0.525(13) 1 d P G 1
H28A H 0.2229 0.3152 -0.1746 0.080 Uiso 0.525(13) 1 calc PR G 1
H28B H 0.0966 0.3408 -0.2221 0.080 Uiso 0.525(13) 1 calc PR G 1
C29A C 0.1179(6) 0.2749(4) -0.0978(5) 0.0741(19) Uiso 0.525(13) 1 d P G 1
H29A H 0.0375 0.2786 -0.1100 0.089 Uiso 0.525(13) 1 calc PR G 1
H29B H 0.1345 0.2285 -0.1124 0.089 Uiso 0.525(13) 1 calc PR G 1
C26B C 0.2096(5) 0.3695(3) -0.0012(5) 0.0661(17) Uiso 0.475(13) 1 d P G 2
H26B H 0.2654 0.3650 -0.0323 0.079 Uiso 0.475(13) 1 calc PR G 2
C27B C 0.1258(11) 0.3945(7) -0.0769(9) 0.058(4) Uiso 0.475(13) 1 d P G 2
H27C H 0.1529 0.4319 -0.1057 0.070 Uiso 0.475(13) 1 calc PR G 2
H27D H 0.0649 0.4113 -0.0580 0.070 Uiso 0.475(13) 1 calc PR G 2
C28B C 0.0837(12) 0.3343(6) -0.1491(9) 0.057(4) Uiso 0.475(13) 1 d P G 2
H28C H 0.0018 0.3354 -0.1794 0.068 Uiso 0.475(13) 1 calc PR G 2
H28D H 0.1161 0.3376 -0.1988 0.068 Uiso 0.475(13) 1 calc PR G 2
C29B C 0.1179(6) 0.2749(4) -0.0978(5) 0.0741(19) Uiso 0.475(13) 1 d P G 2
H29C H 0.1629 0.2476 -0.1252 0.089 Uiso 0.475(13) 1 calc PR G 2
H29D H 0.0525 0.2481 -0.1000 0.089 Uiso 0.475(13) 1 calc PR G 2
C30 C 0.1880(6) 0.2939(3) 0.0054(4) 0.0691(19) Uani 1 1 d . . .
H30A H 0.1464 0.2854 0.0476 0.083 Uiso 1 1 calc R G 1
H30B H 0.2585 0.2683 0.0286 0.083 Uiso 1 1 calc R G 1
F1 F 0.8242(5) -0.0317(4) 0.1874(4) 0.153(2) Uani 1 1 d . . .
F2 F 0.6883(4) 0.0458(3) 0.1610(4) 0.1313(19) Uani 1 1 d . . .
F3 F 0.7140(4) -0.0289(3) 0.2761(4) 0.1251(18) Uani 1 1 d . . .
F4 F 0.8437(5) 0.0494(5) 0.2922(5) 0.202(4) Uani 1 1 d . . .
B1 B 0.7694(7) 0.0096(7) 0.2298(7) 0.096(3) Uani 1 1 d . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 1.758(4) . ?
Ru1 N1 1.849(4) . ?
Ru1 Cl1 2.3532(16) . ?
Ru1 P2 2.4569(16) . ?
Ru1 P1 2.4729(15) . ?
P1 C1 1.826(5) . ?
P1 C6 1.831(4) . ?
P1 C11 1.836(4) . ?
P2 C26A 1.817(7) . ?
P2 C21 1.825(5) . ?
P2 C16 1.837(5) . ?
O1 N1 1.156(5) . ?
O2 N2 1.128(5) . ?
C1 C2 1.531(7) . ?
C1 C5 1.533(7) . ?
C1 H1 0.9800 . ?
C2 C3 1.497(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.497(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.522(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C10 1.530(7) . ?
C6 C7 1.535(7) . ?
C6 H6 0.9800 . ?
C7 C8 1.517(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.472(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.481(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C15A 1.512(8) . ?
C11 C12 1.526(7) . ?
C11 H11 0.9800 . ?
C12 C13A 1.510(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13A C14A 1.370(14) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C14A C15A 1.587(16) . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C16 C20A 1.524(7) . ?
C16 C17 1.525(7) . ?
C16 H16 0.9800 . ?
C17 C18A 1.500(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18A C19A 1.522(15) . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
C19A C20A 1.472(15) . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C20A H20A 0.9700 . ?
C20A H20B 0.9700 . ?
C19B H19C 0.9700 . ?
C19B H19D 0.9700 . ?
C21 C25 1.527(7) . ?
C21 C22 1.530(7) . ?
C21 H21 0.9800 . ?
C22 C23 1.488(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.482(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.488(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26A C27A 1.485(13) . ?
C26A C30 1.509(8) . ?
C26A H26A 0.9800 . ?
C27A C28A 1.513(16) . ?
C27A H27A 0.9700 . ?
C27A H27B 0.9700 . ?
C28A C29A 1.651(14) . ?
C28A H28A 0.9700 . ?
C28A H28B 0.9700 . ?
C29A C30 1.519(8) . ?
C29A H29A 0.9700 . ?
C29A H29B 0.9700 . ?
C27B C28B 1.549(17) . ?
C27B H27C 0.9700 . ?
C27B H27D 0.9700 . ?
C28B H28C 0.9700 . ?
C28B H28D 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
F1 B1 1.360(12) . ?
F2 B1 1.357(10) . ?
F3 B1 1.374(10) . ?
F4 B1 1.310(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
N2 Ru1 N1 103.5(2) . . ?
N2 Ru1 Cl1 157.42(15) . . ?
N1 Ru1 Cl1 98.93(14) . . ?
N2 Ru1 P2 90.01(13) . . ?
N1 Ru1 P2 97.42(13) . . ?
Cl1 Ru1 P2 84.78(6) . . ?
N2 Ru1 P1 92.77(13) . . ?
N1 Ru1 P1 98.35(13) . . ?
Cl1 Ru1 P1 86.20(6) . . ?
P2 Ru1 P1 162.87(4) . . ?
C1 P1 C6 105.3(2) . . ?
C1 P1 C11 104.5(2) . . ?
C6 P1 C11 106.8(2) . . ?
C1 P1 Ru1 111.00(16) . . ?
C6 P1 Ru1 111.96(16) . . ?
C11 P1 Ru1 116.46(16) . . ?
C26A P2 C21 109.7(3) . . ?
C26A P2 C16 107.1(3) . . ?
C21 P2 C16 103.1(2) . . ?
C26A P2 Ru1 114.5(2) . . ?
C21 P2 Ru1 109.57(16) . . ?
C16 P2 Ru1 112.14(17) . . ?
O1 N1 Ru1 137.0(4) . . ?
O2 N2 Ru1 176.9(4) . . ?
C2 C1 C5 103.1(4) . . ?
C2 C1 P1 115.6(3) . . ?
C5 C1 P1 115.2(4) . . ?
C2 C1 H1 107.5 . . ?
C5 C1 H1 107.5 . . ?
P1 C1 H1 107.5 . . ?
C3 C2 C1 104.0(5) . . ?
C3 C2 H2A 111.0 . . ?
C1 C2 H2A 111.0 . . ?
C3 C2 H2B 111.0 . . ?
C1 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
C2 C3 C4 105.6(5) . . ?
C2 C3 H3A 110.6 . . ?
C4 C3 H3A 110.6 . . ?
C2 C3 H3B 110.6 . . ?
C4 C3 H3B 110.6 . . ?
H3A C3 H3B 108.7 . . ?
C3 C4 C5 107.9(5) . . ?
C3 C4 H4A 110.1 . . ?
C5 C4 H4A 110.1 . . ?
C3 C4 H4B 110.1 . . ?
C5 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
C4 C5 C1 104.8(5) . . ?
C4 C5 H5A 110.8 . . ?
C1 C5 H5A 110.8 . . ?
C4 C5 H5B 110.8 . . ?
C1 C5 H5B 110.8 . . ?
H5A C5 H5B 108.9 . . ?
C10 C6 C7 105.0(4) . . ?
C10 C6 P1 114.9(3) . . ?
C7 C6 P1 116.4(3) . . ?
C10 C6 H6 106.6 . . ?
C7 C6 H6 106.6 . . ?
P1 C6 H6 106.6 . . ?
C8 C7 C6 103.5(5) . . ?
C8 C7 H7A 111.1 . . ?
C6 C7 H7A 111.1 . . ?
C8 C7 H7B 111.1 . . ?
C6 C7 H7B 111.1 . . ?
H7A C7 H7B 109.0 . . ?
C9 C8 C7 108.8(5) . . ?
C9 C8 H8A 109.9 . . ?
C7 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C8 C9 C10 108.1(6) . . ?
C8 C9 H9A 110.1 . . ?
C10 C9 H9A 110.1 . . ?
C8 C9 H9B 110.1 . . ?
C10 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
C9 C10 C6 103.9(5) . . ?
C9 C10 H10A 111.0 . . ?
C6 C10 H10A 111.0 . . ?
C9 C10 H10B 111.0 . . ?
C6 C10 H10B 111.0 . . ?
H10A C10 H10B 109.0 . . ?
C15A C11 C12 104.0(4) . . ?
C15A C11 P1 115.9(4) . . ?
C12 C11 P1 117.9(3) . . ?
C15A C11 H11 106.0 . . ?
C12 C11 H11 106.0 . . ?
P1 C11 H11 106.0 . . ?
C13A C12 C11 103.0(5) . . ?
C13A C12 H12A 111.2 . . ?
C11 C12 H12A 111.2 . . ?
C13A C12 H12B 111.2 . . ?
C11 C12 H12B 111.2 . . ?
H12A C12 H12B 109.1 . . ?
C14A C13A C12 102.9(8) . . ?
C14A C13A H13A 111.2 . . ?
C12 C13A H13A 111.2 . . ?
C14A C13A H13B 111.2 . . ?
C12 C13A H13B 111.2 . . ?
H13A C13A H13B 109.1 . . ?
C13A C14A C15A 106.3(10) . . ?
C13A C14A H14A 110.5 . . ?
C15A C14A H14A 110.5 . . ?
C13A C14A H14B 110.5 . . ?
C15A C14A H14B 110.5 . . ?
H14A C14A H14B 108.7 . . ?
C11 C15A C14A 103.2(7) . . ?
C11 C15A H15A 111.1 . . ?
C14A C15A H15A 111.1 . . ?
C11 C15A H15B 111.1 . . ?
C14A C15A H15B 111.1 . . ?
H15A C15A H15B 109.1 . . ?
H14C C14B H14D 109.2 . . ?
C20A C16 C17 105.7(4) . . ?
C20A C16 P2 117.9(4) . . ?
C17 C16 P2 113.2(3) . . ?
C20A C16 H16 106.4 . . ?
C17 C16 H16 106.4 . . ?
P2 C16 H16 106.4 . . ?
C18A C17 C16 105.5(4) . . ?
C18A C17 H17A 110.6 . . ?
C16 C17 H17A 110.6 . . ?
C18A C17 H17B 110.6 . . ?
C16 C17 H17B 110.6 . . ?
H17A C17 H17B 108.8 . . ?
C17 C18A C19A 103.0(7) . . ?
C17 C18A H18A 111.2 . . ?
C19A C18A H18A 111.2 . . ?
C17 C18A H18B 111.2 . . ?
C19A C18A H18B 111.2 . . ?
H18A C18A H18B 109.1 . . ?
C20A C19A C18A 105.5(9) . . ?
C20A C19A H19A 110.6 . . ?
C18A C19A H19A 110.6 . . ?
C20A C19A H19B 110.6 . . ?
C18A C19A H19B 110.6 . . ?
H19A C19A H19B 108.8 . . ?
C19A C20A C16 106.8(7) . . ?
C19A C20A H20A 110.4 . . ?
C16 C20A H20A 110.4 . . ?
C19A C20A H20B 110.4 . . ?
C16 C20A H20B 110.4 . . ?
H20A C20A H20B 108.6 . . ?
H19C C19B H19D 108.4 . . ?
C25 C21 C22 104.8(4) . . ?
C25 C21 P2 116.4(3) . . ?
C22 C21 P2 117.9(4) . . ?
C25 C21 H21 105.6 . . ?
C22 C21 H21 105.6 . . ?
P2 C21 H21 105.6 . . ?
C23 C22 C21 105.8(5) . . ?
C23 C22 H22A 110.6 . . ?
C21 C22 H22A 110.6 . . ?
C23 C22 H22B 110.6 . . ?
C21 C22 H22B 110.6 . . ?
H22A C22 H22B 108.7 . . ?
C24 C23 C22 108.9(5) . . ?
C24 C23 H23A 109.9 . . ?
C22 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
C22 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C23 C24 C25 107.1(5) . . ?
C23 C24 H24A 110.3 . . ?
C25 C24 H24A 110.3 . . ?
C23 C24 H24B 110.3 . . ?
C25 C24 H24B 110.3 . . ?
H24A C24 H24B 108.6 . . ?
C24 C25 C21 104.8(5) . . ?
C24 C25 H25A 110.8 . . ?
C21 C25 H25A 110.8 . . ?
C24 C25 H25B 110.8 . . ?
C21 C25 H25B 110.8 . . ?
H25A C25 H25B 108.9 . . ?
C27A C26A C30 115.1(7) . . ?
C27A C26A P2 123.1(6) . . ?
C30 C26A P2 118.3(4) . . ?
C27A C26A H26A 96.2 . . ?
C30 C26A H26A 96.2 . . ?
P2 C26A H26A 96.2 . . ?
C26A C27A C28A 103.8(9) . . ?
C26A C27A H27A 111.0 . . ?
C28A C27A H27A 111.0 . . ?
C26A C27A H27B 111.0 . . ?
C28A C27A H27B 111.0 . . ?
H27A C27A H27B 109.0 . . ?
C27A C28A C29A 105.1(9) . . ?
C27A C28A H28A 110.7 . . ?
C29A C28A H28A 110.7 . . ?
C27A C28A H28B 110.7 . . ?
C29A C28A H28B 110.7 . . ?
H28A C28A H28B 108.8 . . ?
C30 C29A C28A 103.4(6) . . ?
C30 C29A H29A 111.1 . . ?
C28A C29A H29A 111.1 . . ?
C30 C29A H29B 111.1 . . ?
C28A C29A H29B 111.1 . . ?
H29A C29A H29B 109.0 . . ?
C28B C27B H27C 110.4 . . ?
C28B C27B H27D 110.4 . . ?
H27C C27B H27D 108.6 . . ?
C27B C28B H28C 110.3 . . ?
C27B C28B H28D 110.3 . . ?
H28C C28B H28D 108.6 . . ?
C26A C30 C29A 103.0(5) . . ?
C26A C30 H30A 111.2 . . ?
C29A C30 H30A 111.2 . . ?
C26A C30 H30B 111.2 . . ?
C29A C30 H30B 111.2 . . ?
H30A C30 H30B 109.1 . . ?
F4 B1 F2 112.5(11) . . ?
F4 B1 F1 108.9(7) . . ?
F2 B1 F1 109.2(8) . . ?
F4 B1 F3 109.4(8) . . ?
F2 B1 F3 106.2(7) . . ?
F1 B1 F3 110.5(10) . . ?

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
N2 Ru1 P1 C1 74.2(2) . . . . ?
N1 Ru1 P1 C1 178.3(2) . . . . ?
Cl1 Ru1 P1 C1 -83.17(17) . . . . ?
P2 Ru1 P1 C1 -24.8(2) . . . . ?
N2 Ru1 P1 C6 -168.5(2) . . . . ?
N1 Ru1 P1 C6 -64.4(2) . . . . ?
Cl1 Ru1 P1 C6 34.13(19) . . . . ?
P2 Ru1 P1 C6 92.5(2) . . . . ?
N2 Ru1 P1 C11 -45.2(2) . . . . ?
N1 Ru1 P1 C11 58.9(2) . . . . ?
Cl1 Ru1 P1 C11 157.39(18) . . . . ?
P2 Ru1 P1 C11 -144.3(2) . . . . ?
N2 Ru1 P2 C26A 152.7(3) . . . . ?
N1 Ru1 P2 C26A 49.1(3) . . . . ?
Cl1 Ru1 P2 C26A -49.3(2) . . . . ?
P1 Ru1 P2 C26A -107.8(3) . . . . ?
N2 Ru1 P2 C21 29.0(2) . . . . ?
N1 Ru1 P2 C21 -74.7(2) . . . . ?
Cl1 Ru1 P2 C21 -173.02(19) . . . . ?
P1 Ru1 P2 C21 128.5(2) . . . . ?
N2 Ru1 P2 C16 -84.9(2) . . . . ?
N1 Ru1 P2 C16 171.5(2) . . . . ?
Cl1 Ru1 P2 C16 73.12(17) . . . . ?
P1 Ru1 P2 C16 14.6(2) . . . . ?
N2 Ru1 N1 O1 -0.8(6) . . . . ?
Cl1 Ru1 N1 O1 176.8(5) . . . . ?
P2 Ru1 N1 O1 91.0(5) . . . . ?
P1 Ru1 N1 O1 -95.7(5) . . . . ?
N1 Ru1 N2 O2 96(8) . . . . ?
Cl1 Ru1 N2 O2 -78(9) . . . . ?
P2 Ru1 N2 O2 -1(8) . . . . ?
P1 Ru1 N2 O2 -164(8) . . . . ?
C6 P1 C1 C2 -169.0(4) . . . . ?
C11 P1 C1 C2 78.6(4) . . . . ?
Ru1 P1 C1 C2 -47.7(4) . . . . ?
C6 P1 C1 C5 -48.9(4) . . . . ?
C11 P1 C1 C5 -161.2(4) . . . . ?
Ru1 P1 C1 C5 72.4(4) . . . . ?
C5 C1 C2 C3 38.5(6) . . . . ?
P1 C1 C2 C3 165.1(4) . . . . ?
C1 C2 C3 C4 -33.2(7) . . . . ?
C2 C3 C4 C5 14.9(8) . . . . ?
C3 C4 C5 C1 9.1(7) . . . . ?
C2 C1 C5 C4 -29.0(6) . . . . ?
P1 C1 C5 C4 -155.8(4) . . . . ?
C1 P1 C6 C10 176.4(4) . . . . ?
C11 P1 C6 C10 -72.9(4) . . . . ?
Ru1 P1 C6 C10 55.7(4) . . . . ?
C1 P1 C6 C7 -60.3(5) . . . . ?
C11 P1 C6 C7 50.5(5) . . . . ?
Ru1 P1 C6 C7 179.0(4) . . . . ?
C10 C6 C7 C8 -27.5(6) . . . . ?
P1 C6 C7 C8 -155.8(5) . . . . ?
C6 C7 C8 C9 12.0(9) . . . . ?
C7 C8 C9 C10 8.7(10) . . . . ?
C8 C9 C10 C6 -25.9(9) . . . . ?
C7 C6 C10 C9 33.1(6) . . . . ?
P1 C6 C10 C9 162.3(5) . . . . ?
C1 P1 C11 C15A -177.6(4) . . . . ?
C6 P1 C11 C15A 71.2(4) . . . . ?
Ru1 P1 C11 C15A -54.7(4) . . . . ?
C1 P1 C11 C12 -53.4(5) . . . . ?
C6 P1 C11 C12 -164.6(4) . . . . ?
Ru1 P1 C11 C12 69.5(4) . . . . ?
C15A C11 C12 C13A -31.5(6) . . . . ?
P1 C11 C12 C13A -161.4(4) . . . . ?
C11 C12 C13A C14A 46.1(12) . . . . ?
C12 C13A C14A C15A -41.0(14) . . . . ?
C12 C11 C15A C14A 8.0(10) . . . . ?
P1 C11 C15A C14A 139.0(9) . . . . ?
C13A C14A C15A C11 20.9(15) . . . . ?
C26A P2 C16 C20A 55.3(5) . . . . ?
C21 P2 C16 C20A 171.1(4) . . . . ?
Ru1 P2 C16 C20A -71.2(4) . . . . ?
C26A P2 C16 C17 179.4(4) . . . . ?
C21 P2 C16 C17 -64.9(4) . . . . ?
Ru1 P2 C16 C17 52.9(4) . . . . ?
C20A C16 C17 C18A -18.3(6) . . . . ?
P2 C16 C17 C18A -148.8(4) . . . . ?
C16 C17 C18A C19A 33.5(11) . . . . ?
C17 C18A C19A C20A -36.8(17) . . . . ?
C18A C19A C20A C16 25.6(18) . . . . ?
C17 C16 C20A C19A -4.7(13) . . . . ?
P2 C16 C20A C19A 123.1(12) . . . . ?
C26A P2 C21 C25 -69.1(5) . . . . ?
C16 P2 C21 C25 177.0(4) . . . . ?
Ru1 P2 C21 C25 57.5(4) . . . . ?
C26A P2 C21 C22 56.7(6) . . . . ?
C16 P2 C21 C22 -57.2(5) . . . . ?
Ru1 P2 C21 C22 -176.7(4) . . . . ?
C25 C21 C22 C23 -21.5(8) . . . . ?
P2 C21 C22 C23 -152.8(5) . . . . ?
C21 C22 C23 C24 5.5(9) . . . . ?
C22 C23 C24 C25 13.3(9) . . . . ?
C23 C24 C25 C21 -26.5(8) . . . . ?
C22 C21 C25 C24 29.5(7) . . . . ?
P2 C21 C25 C24 161.7(5) . . . . ?
C21 P2 C26A C27A -83.9(8) . . . . ?
C16 P2 C26A C27A 27.3(8) . . . . ?
Ru1 P2 C26A C27A 152.4(7) . . . . ?
C21 P2 C26A C30 74.0(6) . . . . ?
C16 P2 C26A C30 -174.7(5) . . . . ?
Ru1 P2 C26A C30 -49.6(6) . . . . ?
C30 C26A C27A C28A -4.5(12) . . . . ?
P2 C26A C27A C28A 154.1(7) . . . . ?
C26A C27A C28A C29A 21.3(11) . . . . ?
C27A C28A C29A C30 -31.2(10) . . . . ?
C27A C26A C30 C29A -15.6(9) . . . . ?
P2 C26A C30 C29A -175.4(5) . . . . ?
C28A C29A C30 C26A 27.0(8) . . . . ?

_audit_block_code                Ru_(NO)2_Cl_(PCyp3)2_BF4_qq041_Gallien
_audit_creation_method           'form98_non/compatible with shelxl97-2'

_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H54 Cl N2 O2 P2 Ru, B F4'
_chemical_formula_sum            'C30 H54 B Cl F4 N2 O2 P2 Ru'
_chemical_formula_weight         760.02 #?# (Cohen, 1996)

_chemical_melting_point          ? #?# in K!

_cell_formula_units_Z            4 #?# adjust to _chemical_formula_[]

_exptl_crystal_density_diffrn    1.471

_exptl_crystal_F_000             1584 #?# check!
_database_code_depnum_ccdc_archive 'CCDC 985285'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_qq069 #?# MeasurementCode


_audit_update_record             
;
29-January-2014
;
_chemical_name_common            '[RuI(NO)2(PCyp3)2]BF4'
_chemical_compound_source        ?

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.226 #?# in millimeters
_exptl_crystal_size_mid          0.146 #?# in millimeters
_exptl_crystal_size_min          0.104 #?# in millimeters
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_meas      ?
_exptl_special_details           ?
_audit_creation_date             ? #?# style: 18-Aug-1998

_diffrn_ambient_temperature      200(2) #?# in K
_diffrn_source_type              'Bruker I\mS'
_diffrn_source_power             50 #?# in W
_diffrn_source_voltage           50 #?# in kV
_diffrn_source_current           1 #?# in mA
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8Quest'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_detector_area_resol_mean 10.4167


_diffrn_orient_matrix_type       ?
_diffrn_orient_matrix_UB_11      ?
_diffrn_orient_matrix_UB_12      ?
_diffrn_orient_matrix_UB_13      ?
_diffrn_orient_matrix_UB_21      ?
_diffrn_orient_matrix_UB_22      ?
_diffrn_orient_matrix_UB_23      ?
_diffrn_orient_matrix_UB_31      ?
_diffrn_orient_matrix_UB_32      ?
_diffrn_orient_matrix_UB_33      ?

loop_
_reflns_scale_group_code
_reflns_scale_meas_F
? ?

_cell_length_a                   10.4351(3)
_cell_length_b                   12.4604(4)
_cell_length_c                   14.3846(4)
_cell_angle_alpha                105.9226(12)
_cell_angle_beta                 90.8080(13)
_cell_angle_gamma                106.6948(13)
_cell_volume                     1714.00(9)
_cell_measurement_temperature    200(2) #?# in K
_cell_measurement_reflns_used    122
_cell_measurement_theta_min      2.3030
_cell_measurement_theta_max      25.0675
_cell_special_details            ?

_exptl_absorpt_coefficient_mu    1.504
_exptl_absorpt_correction_type   multi-scan
# numerical (using crystal faces), refdelf (using DIFABS)
# multi-scan (sadabs, scalepack)
_exptl_absorpt_correction_T_min  0.5016
_exptl_absorpt_correction_T_max  0.5629
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'

_diffrn_reflns_number            31068 #xl
_diffrn_reflns_av_R_equivalents  0.0272 #xl
_diffrn_reflns_av_sigmaI/netI    0.0254 #xl
_diffrn_reflns_limit_h_min       -13 #xl
_diffrn_reflns_limit_h_max       13 #xl
_diffrn_reflns_limit_k_min       -16 #xl
_diffrn_reflns_limit_k_max       16 #xl
_diffrn_reflns_limit_l_min       -18 #xl
_diffrn_reflns_limit_l_max       18 #xl
_diffrn_reflns_theta_min         2.40 #xl
_diffrn_reflns_theta_max         27.65 #xl
_diffrn_measured_fraction_theta_max 0.990 #xl
_diffrn_reflns_theta_full        27.50 #xl
_diffrn_measured_fraction_theta_full 0.990 #xl

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_reflns_number_total             7837 #xl
_reflns_number_gt                6560 #xl
_reflns_threshold_expression     >2sigma(I) #xl
_reflns_special_details          ?
#?# "A description of reflection data not covered by the other data
#?# names. It should include details of the Friedel pairs."

_refine_ls_structure_factor_coef Fsqd #xl
_refine_ls_matrix_type           full #xl
_refine_ls_weighting_scheme      calc #xl
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0443P)²+10.1411P] where P=(Fo²+2Fc²)/3' #xl
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none #xl
_refine_ls_extinction_coef       ? #xl
_refine_ls_abs_structure_details ? #xl
_refine_ls_abs_structure_Flack   ? #xl
_refine_ls_number_reflns         7837 #xl
_refine_ls_number_parameters     408 #xl
_refine_ls_number_restraints     0 #xl
_refine_ls_R_factor_all          0.0600 #xl
_refine_ls_R_factor_gt           0.0474 #xl
_refine_ls_wR_factor_ref         0.1229 #xl
_refine_ls_wR_factor_gt          0.1136 #xl
_refine_ls_goodness_of_fit_ref   1.050 #xl
_refine_ls_restrained_S_all      1.050 #xl
_refine_ls_shift/su_max          0.000 #xl
_refine_ls_shift/su_mean         0.000 #xl
_refine_diff_density_max         2.543 #xl
_refine_diff_density_min         -3.258 #xl
_refine_diff_density_rms         0.134 #xl

_refine_special_details          
;
Carbon atom C24 (within one of the cyclopentyl rings on P1) 
and flourine atom F4 are disordered.
Thus, two positions were refined for the respective atoms 
using the PART instruction. Both parts could be refined anisotropically.
;

_computing_data_collection       'Bruker Instrument Service v3.0.21'
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'


_computing_structure_refinement  
;
Sheldrick, G. M. (2008).
Acta Cryst. A64, 112--122.
;

_computing_molecular_graphics    ?


_computing_publication_material  ?


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
I1 I 0.30688(4) 0.45419(3) 0.43380(2) 0.04483(12) Uani 1 1 d . . .
Ru1 Ru 0.29351(3) 0.40719(3) 0.23642(2) 0.01816(9) Uani 1 1 d . . .
P1 P 0.29747(11) 0.61246(10) 0.26916(9) 0.0264(2) Uani 1 1 d . D .
P2 P 0.31724(10) 0.21774(9) 0.24024(8) 0.0188(2) Uani 1 1 d . . .
F1 F 0.7749(7) 0.6978(5) 0.0254(3) 0.0970(17) Uani 1 1 d . A .
F2 F 0.9363(7) 0.8131(7) 0.1317(7) 0.157(3) Uani 1 1 d . A .
F3 F 0.7328(8) 0.7886(6) 0.1713(5) 0.133(3) Uani 1 1 d . A .
F4A F 0.784(3) 0.627(2) 0.1481(16) 0.083(7) Uani 0.52(7) 1 d P A 1
F4B F 0.868(9) 0.650(2) 0.144(3) 0.149(19) Uani 0.48(7) 1 d P A 2
O1 O 0.4978(4) 0.4535(3) 0.1044(3) 0.0475(10) Uani 1 1 d . . .
O2 O 0.0305(4) 0.3060(3) 0.1241(3) 0.0414(9) Uani 1 1 d . . .
N1 N 0.4275(4) 0.4366(3) 0.1630(3) 0.0306(9) Uani 1 1 d . . .
N2 N 0.1253(4) 0.3453(3) 0.1788(3) 0.0265(8) Uani 1 1 d . . .
B1 B 0.8143(12) 0.7301(8) 0.1197(6) 0.069(2) Uani 1 1 d . . .
C1 C 0.1946(4) 0.1462(4) 0.3116(3) 0.0233(8) Uani 1 1 d . . .
H1 H 0.2240 0.1914 0.3814 0.028 Uiso 1 1 calc R . .
C2 C 0.1800(5) 0.0169(4) 0.3037(4) 0.0320(10) Uani 1 1 d . . .
H2A H 0.1635 -0.0321 0.2351 0.038 Uiso 1 1 calc R . .
H2B H 0.2608 0.0092 0.3348 0.038 Uiso 1 1 calc R . .
C3 C 0.0574(5) -0.0159(5) 0.3589(4) 0.0412(12) Uani 1 1 d . . .
H3A H 0.0138 -0.1016 0.3384 0.049 Uiso 1 1 calc R . .
H3B H 0.0836 0.0105 0.4298 0.049 Uiso 1 1 calc R . .
C4 C -0.0371(5) 0.0474(4) 0.3327(4) 0.0347(11) Uani 1 1 d . . .
H4A H -0.0776 0.0816 0.3910 0.042 Uiso 1 1 calc R . .
H4B H -0.1103 -0.0079 0.2831 0.042 Uiso 1 1 calc R . .
C5 C 0.0487(4) 0.1452(4) 0.2923(3) 0.0264(9) Uani 1 1 d . . .
H5A H 0.0235 0.1273 0.2219 0.032 Uiso 1 1 calc R . .
H5B H 0.0368 0.2218 0.3265 0.032 Uiso 1 1 calc R . .
C6 C 0.4822(4) 0.2399(4) 0.3034(3) 0.0280(9) Uani 1 1 d . . .
H6 H 0.4767 0.2749 0.3741 0.034 Uiso 1 1 calc R . .
C7 C 0.5254(5) 0.1294(5) 0.2948(5) 0.0461(14) Uani 1 1 d . . .
H7A H 0.4882 0.0919 0.3450 0.055 Uiso 1 1 calc R . .
H7B H 0.4937 0.0721 0.2299 0.055 Uiso 1 1 calc R . .
C8 C 0.6752(6) 0.1710(6) 0.3095(7) 0.068(2) Uani 1 1 d . . .
H8A H 0.7062 0.1719 0.3751 0.081 Uiso 1 1 calc R . .
H8B H 0.7120 0.1174 0.2610 0.081 Uiso 1 1 calc R . .
C9 C 0.7220(6) 0.2868(7) 0.2991(8) 0.083(3) Uani 1 1 d . . .
H9A H 0.7827 0.2877 0.2469 0.100 Uiso 1 1 calc R . .
H9B H 0.7732 0.3420 0.3604 0.100 Uiso 1 1 calc R . .
C10 C 0.6033(5) 0.3253(4) 0.2744(4) 0.0355(11) Uani 1 1 d . . .
H10A H 0.5925 0.3178 0.2042 0.043 Uiso 1 1 calc R . .
H10B H 0.6143 0.4074 0.3121 0.043 Uiso 1 1 calc R . .
C11 C 0.3039(4) 0.1101(4) 0.1216(3) 0.0231(8) Uani 1 1 d . . .
H11 H 0.3239 0.0413 0.1342 0.028 Uiso 1 1 calc R . .
C12 C 0.4016(5) 0.1501(4) 0.0508(3) 0.0306(10) Uani 1 1 d . . .
H12A H 0.4951 0.1580 0.0726 0.037 Uiso 1 1 calc R . .
H12B H 0.3977 0.2258 0.0432 0.037 Uiso 1 1 calc R . .
C13 C 0.3500(5) 0.0510(5) -0.0439(4) 0.0396(12) Uani 1 1 d . . .
H13A H 0.3717 0.0807 -0.1008 0.048 Uiso 1 1 calc R . .
H13B H 0.3912 -0.0121 -0.0472 0.048 Uiso 1 1 calc R . .
C14 C 0.1979(5) 0.0057(5) -0.0421(4) 0.0361(11) Uani 1 1 d . . .
H14A H 0.1681 -0.0806 -0.0565 0.043 Uiso 1 1 calc R . .
H14B H 0.1508 0.0271 -0.0912 0.043 Uiso 1 1 calc R . .
C15 C 0.1671(5) 0.0632(4) 0.0606(3) 0.0292(10) Uani 1 1 d . . .
H15A H 0.1294 0.1277 0.0608 0.035 Uiso 1 1 calc R . .
H15B H 0.1024 0.0052 0.0857 0.035 Uiso 1 1 calc R . .
C16 C 0.1473(5) 0.6510(5) 0.3102(4) 0.0409(12) Uani 1 1 d . . .
H16 H 0.1302 0.7011 0.2707 0.049 Uiso 1 1 calc R . .
C17 C 0.1532(6) 0.7198(6) 0.4157(5) 0.0551(17) Uani 1 1 d . . .
H17A H 0.1925 0.8047 0.4242 0.066 Uiso 1 1 calc R . .
H17B H 0.2094 0.6959 0.4573 0.066 Uiso 1 1 calc R . .
C18 C 0.0090(6) 0.6934(7) 0.4432(5) 0.0597(18) Uani 1 1 d . . .
H18A H 0.0010 0.6605 0.4989 0.072 Uiso 1 1 calc R . .
H18B H -0.0181 0.7657 0.4613 0.072 Uiso 1 1 calc R . .
C19 C -0.0771(6) 0.6071(6) 0.3565(5) 0.0498(15) Uani 1 1 d . . .
H19A H -0.1185 0.6468 0.3192 0.060 Uiso 1 1 calc R . .
H19B H -0.1495 0.5487 0.3758 0.060 Uiso 1 1 calc R . .
C20 C 0.0168(5) 0.5482(5) 0.2957(5) 0.0533(17) Uani 1 1 d . . .
H20A H -0.0193 0.5150 0.2265 0.064 Uiso 1 1 calc R . .
H20B H 0.0316 0.4854 0.3202 0.064 Uiso 1 1 calc R . .
C21 C 0.4428(4) 0.7090(4) 0.3557(4) 0.0282(9) Uani 1 1 d . . .
H21 H 0.4223 0.6968 0.4204 0.034 Uiso 1 1 calc R B 1
C22 C 0.5760(5) 0.6821(4) 0.3346(4) 0.0333(10) Uani 1 1 d . D .
H22A H 0.5794 0.6129 0.3546 0.040 Uiso 1 1 calc R C 1
H22B H 0.5888 0.6677 0.2647 0.040 Uiso 1 1 calc R C 1
C23A C 0.6826(5) 0.7936(5) 0.3962(4) 0.0421(13) Uani 0.66(4) 1 d P D 1
H23A H 0.7203 0.7783 0.4532 0.051 Uiso 0.66(4) 1 calc PR D 1
H23B H 0.7569 0.8180 0.3572 0.051 Uiso 0.66(4) 1 calc PR D 1
C24A C 0.6196(11) 0.8852(11) 0.4283(15) 0.043(3) Uani 0.66(4) 1 d P D 1
H24A H 0.6749 0.9582 0.4161 0.052 Uiso 0.66(4) 1 calc PR D 1
H24B H 0.6104 0.9013 0.4988 0.052 Uiso 0.66(4) 1 calc PR D 1
C25A C 0.4803(7) 0.8421(5) 0.3704(5) 0.0535(17) Uani 0.66(4) 1 d P D 1
H25A H 0.4852 0.8605 0.3076 0.064 Uiso 0.66(4) 1 calc PR D 1
H25B H 0.4155 0.8763 0.4080 0.064 Uiso 0.66(4) 1 calc PR D 1
C23B C 0.6826(5) 0.7936(5) 0.3962(4) 0.0421(13) Uani 0.34(4) 1 d P D 2
H23C H 0.7712 0.8036 0.3703 0.051 Uiso 0.34(4) 1 calc PR D 2
H23D H 0.6921 0.7948 0.4651 0.051 Uiso 0.34(4) 1 calc PR D 2
C24B C 0.612(2) 0.8931(16) 0.382(3) 0.037(6) Uani 0.34(4) 1 d P D 2
H24C H 0.6374 0.9627 0.4397 0.045 Uiso 0.34(4) 1 calc PR D 2
H24D H 0.6422 0.9181 0.3241 0.045 Uiso 0.34(4) 1 calc PR D 2
C25B C 0.4803(7) 0.8421(5) 0.3704(5) 0.0535(17) Uani 0.34(4) 1 d P D 2
H25C H 0.4410 0.8561 0.3135 0.064 Uiso 0.34(4) 1 calc PR D 2
H25D H 0.4406 0.8782 0.4284 0.064 Uiso 0.34(4) 1 calc PR D 2
C26 C 0.3198(6) 0.6517(5) 0.1507(4) 0.0456(14) Uani 1 1 d . . .
H26 H 0.4075 0.6417 0.1294 0.055 Uiso 1 1 calc R D .
C27 C 0.3213(7) 0.7752(5) 0.1507(5) 0.0526(15) Uani 1 1 d . D .
H27A H 0.2786 0.8114 0.2069 0.063 Uiso 1 1 calc R . .
H27B H 0.4145 0.8260 0.1535 0.063 Uiso 1 1 calc R . .
C28 C 0.2413(10) 0.7572(7) 0.0558(6) 0.080(3) Uani 1 1 d . . .
H28A H 0.1540 0.7720 0.0686 0.095 Uiso 1 1 calc R D .
H28B H 0.2916 0.8120 0.0211 0.095 Uiso 1 1 calc R . .
C29 C 0.2196(9) 0.6371(6) -0.0024(5) 0.064(2) Uani 1 1 d . D .
H29A H 0.2955 0.6304 -0.0418 0.077 Uiso 1 1 calc R . .
H29B H 0.1354 0.6083 -0.0465 0.077 Uiso 1 1 calc R . .
C30 C 0.2101(8) 0.5683(6) 0.0711(5) 0.0596(18) Uani 1 1 d . D .
H30A H 0.2288 0.4930 0.0429 0.072 Uiso 1 1 calc R . .
H30B H 0.1205 0.5529 0.0958 0.072 Uiso 1 1 calc R . .


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
I1 Ru1 2.7301(5) . ?
Ru1 N1 1.779(4) . ?
Ru1 N2 1.787(4) . ?
Ru1 P2 2.4583(11) . ?
Ru1 P1 2.4584(11) . ?
P1 C16 1.826(5) . ?
P1 C21 1.836(5) . ?
P1 C26 1.897(6) . ?
P2 C11 1.833(4) . ?
P2 C1 1.836(4) . ?
P2 C6 1.847(4) . ?
F1 B1 1.327(9) . ?
F2 B1 1.363(12) . ?
F3 B1 1.372(12) . ?
F4A B1 1.403(18) . ?
F4B B1 1.39(3) . ?
O1 N1 1.148(5) . ?
O2 N2 1.152(5) . ?
C1 C5 1.539(6) . ?
C1 C2 1.545(6) . ?
C1 H1 1.0000 . ?
C2 C3 1.530(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.528(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.549(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.543(7) . ?
C6 C10 1.545(6) . ?
C6 H6 1.0000 . ?
C7 C8 1.490(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.435(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.521(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.531(6) . ?
C11 C15 1.534(6) . ?
C11 H11 1.0000 . ?
C12 C13 1.531(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.527(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.537(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.515(8) . ?
C16 C20 1.544(8) . ?
C16 H16 1.0000 . ?
C17 C18 1.527(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.482(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.532(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.537(7) . ?
C21 C25A 1.543(7) . ?
C21 H21 1.0000 . ?
C22 C23A 1.537(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23A C24A 1.448(14) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A C25A 1.539(15) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C26 C30 1.526(8) . ?
C26 C27 1.535(8) . ?
C26 H26 1.0000 . ?
C27 C28 1.518(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.451(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.522(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N2 118.45(19) . . ?
N1 Ru1 P2 94.51(12) . . ?
N2 Ru1 P2 94.14(12) . . ?
N1 Ru1 P1 88.00(12) . . ?
N2 Ru1 P1 95.78(12) . . ?
P2 Ru1 P1 167.10(4) . . ?
N1 Ru1 I1 128.30(14) . . ?
N2 Ru1 I1 113.18(13) . . ?
P2 Ru1 I1 84.18(3) . . ?
P1 Ru1 I1 84.35(3) . . ?
C16 P1 C21 108.7(2) . . ?
C16 P1 C26 104.1(3) . . ?
C21 P1 C26 107.4(2) . . ?
C16 P1 Ru1 118.17(19) . . ?
C21 P1 Ru1 110.17(15) . . ?
C26 P1 Ru1 107.64(18) . . ?
C11 P2 C1 106.8(2) . . ?
C11 P2 C6 106.8(2) . . ?
C1 P2 C6 104.3(2) . . ?
C11 P2 Ru1 115.77(15) . . ?
C1 P2 Ru1 112.34(14) . . ?
C6 P2 Ru1 109.98(16) . . ?
O1 N1 Ru1 168.9(4) . . ?
O2 N2 Ru1 165.5(4) . . ?
F1 B1 F2 105.2(8) . . ?
F1 B1 F3 110.0(9) . . ?
F2 B1 F3 104.6(8) . . ?
F1 B1 F4B 111.2(16) . . ?
F2 B1 F4B 94(3) . . ?
F3 B1 F4B 128(3) . . ?
F1 B1 F4A 106.6(14) . . ?
F2 B1 F4A 127.1(18) . . ?
F3 B1 F4A 102.7(10) . . ?
F4B B1 F4A 35(3) . . ?
C5 C1 C2 103.3(3) . . ?
C5 C1 P2 115.9(3) . . ?
C2 C1 P2 117.5(3) . . ?
C5 C1 H1 106.5 . . ?
C2 C1 H1 106.5 . . ?
P2 C1 H1 106.5 . . ?
C3 C2 C1 102.0(4) . . ?
C3 C2 H2A 111.4 . . ?
C1 C2 H2A 111.4 . . ?
C3 C2 H2B 111.4 . . ?
C1 C2 H2B 111.4 . . ?
H2A C2 H2B 109.2 . . ?
C4 C3 C2 105.0(4) . . ?
C4 C3 H3A 110.8 . . ?
C2 C3 H3A 110.8 . . ?
C4 C3 H3B 110.8 . . ?
C2 C3 H3B 110.8 . . ?
H3A C3 H3B 108.8 . . ?
C3 C4 C5 106.9(4) . . ?
C3 C4 H4A 110.3 . . ?
C5 C4 H4A 110.3 . . ?
C3 C4 H4B 110.3 . . ?
C5 C4 H4B 110.3 . . ?
H4A C4 H4B 108.6 . . ?
C1 C5 C4 104.5(4) . . ?
C1 C5 H5A 110.8 . . ?
C4 C5 H5A 110.8 . . ?
C1 C5 H5B 110.8 . . ?
C4 C5 H5B 110.8 . . ?
H5A C5 H5B 108.9 . . ?
C7 C6 C10 104.5(4) . . ?
C7 C6 P2 116.7(4) . . ?
C10 C6 P2 115.4(3) . . ?
C7 C6 H6 106.5 . . ?
C10 C6 H6 106.5 . . ?
P2 C6 H6 106.5 . . ?
C8 C7 C6 105.5(5) . . ?
C8 C7 H7A 110.6 . . ?
C6 C7 H7A 110.6 . . ?
C8 C7 H7B 110.6 . . ?
C6 C7 H7B 110.6 . . ?
H7A C7 H7B 108.8 . . ?
C9 C8 C7 109.1(5) . . ?
C9 C8 H8A 109.9 . . ?
C7 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C8 C9 C10 110.0(5) . . ?
C8 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C9 C10 C6 103.4(5) . . ?
C9 C10 H10A 111.1 . . ?
C6 C10 H10A 111.1 . . ?
C9 C10 H10B 111.1 . . ?
C6 C10 H10B 111.1 . . ?
H10A C10 H10B 109.0 . . ?
C12 C11 C15 103.0(4) . . ?
C12 C11 P2 115.8(3) . . ?
C15 C11 P2 117.0(3) . . ?
C12 C11 H11 106.8 . . ?
C15 C11 H11 106.8 . . ?
P2 C11 H11 106.8 . . ?
C11 C12 C13 102.7(4) . . ?
C11 C12 H12A 111.2 . . ?
C13 C12 H12A 111.2 . . ?
C11 C12 H12B 111.2 . . ?
C13 C12 H12B 111.2 . . ?
H12A C12 H12B 109.1 . . ?
C14 C13 C12 105.7(4) . . ?
C14 C13 H13A 110.6 . . ?
C12 C13 H13A 110.6 . . ?
C14 C13 H13B 110.6 . . ?
C12 C13 H13B 110.6 . . ?
H13A C13 H13B 108.7 . . ?
C13 C14 C15 106.7(4) . . ?
C13 C14 H14A 110.4 . . ?
C15 C14 H14A 110.4 . . ?
C13 C14 H14B 110.4 . . ?
C15 C14 H14B 110.4 . . ?
H14A C14 H14B 108.6 . . ?
C11 C15 C14 104.3(4) . . ?
C11 C15 H15A 110.9 . . ?
C14 C15 H15A 110.9 . . ?
C11 C15 H15B 110.9 . . ?
C14 C15 H15B 110.9 . . ?
H15A C15 H15B 108.9 . . ?
C17 C16 C20 103.0(5) . . ?
C17 C16 P1 117.6(4) . . ?
C20 C16 P1 116.3(4) . . ?
C17 C16 H16 106.3 . . ?
C20 C16 H16 106.3 . . ?
P1 C16 H16 106.3 . . ?
C16 C17 C18 107.0(5) . . ?
C16 C17 H17A 110.3 . . ?
C18 C17 H17A 110.3 . . ?
C16 C17 H17B 110.3 . . ?
C18 C17 H17B 110.3 . . ?
H17A C17 H17B 108.6 . . ?
C19 C18 C17 106.6(5) . . ?
C19 C18 H18A 110.4 . . ?
C17 C18 H18A 110.4 . . ?
C19 C18 H18B 110.4 . . ?
C17 C18 H18B 110.4 . . ?
H18A C18 H18B 108.6 . . ?
C18 C19 C20 105.6(5) . . ?
C18 C19 H19A 110.6 . . ?
C20 C19 H19A 110.6 . . ?
C18 C19 H19B 110.6 . . ?
C20 C19 H19B 110.6 . . ?
H19A C19 H19B 108.8 . . ?
C19 C20 C16 102.3(5) . . ?
C19 C20 H20A 111.3 . . ?
C16 C20 H20A 111.3 . . ?
C19 C20 H20B 111.3 . . ?
C16 C20 H20B 111.3 . . ?
H20A C20 H20B 109.2 . . ?
C22 C21 C25A 103.3(4) . . ?
C22 C21 P1 115.0(3) . . ?
C25A C21 P1 118.4(4) . . ?
C22 C21 H21 106.5 . . ?
C25A C21 H21 106.5 . . ?
P1 C21 H21 106.5 . . ?
C23A C22 C21 103.4(4) . . ?
C23A C22 H22A 111.1 . . ?
C21 C22 H22A 111.1 . . ?
C23A C22 H22B 111.1 . . ?
C21 C22 H22B 111.1 . . ?
H22A C22 H22B 109.0 . . ?
C24A C23A C22 108.6(6) . . ?
C24A C23A H23A 110.0 . . ?
C22 C23A H23A 110.0 . . ?
C24A C23A H23B 110.0 . . ?
C22 C23A H23B 110.0 . . ?
H23A C23A H23B 108.4 . . ?
C23A C24A C25A 107.4(7) . . ?
C23A C24A H24A 110.2 . . ?
C25A C24A H24A 110.2 . . ?
C23A C24A H24B 110.2 . . ?
C25A C24A H24B 110.2 . . ?
H24A C24A H24B 108.5 . . ?
C24A C25A C21 101.3(7) . . ?
C24A C25A H25A 111.5 . . ?
C21 C25A H25A 111.5 . . ?
C24A C25A H25B 111.5 . . ?
C21 C25A H25B 111.5 . . ?
H25A C25A H25B 109.3 . . ?
H24C C24B H24D 108.6 . . ?
C30 C26 C27 105.4(5) . . ?
C30 C26 P1 111.3(4) . . ?
C27 C26 P1 118.1(5) . . ?
C30 C26 H26 107.2 . . ?
C27 C26 H26 107.2 . . ?
P1 C26 H26 107.2 . . ?
C28 C27 C26 104.7(5) . . ?
C28 C27 H27A 110.8 . . ?
C26 C27 H27A 110.8 . . ?
C28 C27 H27B 110.8 . . ?
C26 C27 H27B 110.8 . . ?
H27A C27 H27B 108.9 . . ?
C29 C28 C27 107.7(6) . . ?
C29 C28 H28A 110.2 . . ?
C27 C28 H28A 110.2 . . ?
C29 C28 H28B 110.2 . . ?
C27 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
C28 C29 C30 104.7(6) . . ?
C28 C29 H29A 110.8 . . ?
C30 C29 H29A 110.8 . . ?
C28 C29 H29B 110.8 . . ?
C30 C29 H29B 110.8 . . ?
H29A C29 H29B 108.9 . . ?
C29 C30 C26 101.7(6) . . ?
C29 C30 H30A 111.4 . . ?
C26 C30 H30A 111.4 . . ?
C29 C30 H30B 111.4 . . ?
C26 C30 H30B 111.4 . . ?
H30A C30 H30B 109.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ru1 P1 C16 159.1(3) . . . . ?
N2 Ru1 P1 C16 40.7(3) . . . . ?
P2 Ru1 P1 C16 -99.4(3) . . . . ?
I1 Ru1 P1 C16 -72.1(2) . . . . ?
N1 Ru1 P1 C21 -75.1(2) . . . . ?
N2 Ru1 P1 C21 166.5(2) . . . . ?
P2 Ru1 P1 C21 26.4(3) . . . . ?
I1 Ru1 P1 C21 53.65(17) . . . . ?
N1 Ru1 P1 C26 41.7(3) . . . . ?
N2 Ru1 P1 C26 -76.7(2) . . . . ?
P2 Ru1 P1 C26 143.2(3) . . . . ?
I1 Ru1 P1 C26 170.5(2) . . . . ?
N1 Ru1 P2 C11 -57.0(2) . . . . ?
N2 Ru1 P2 C11 62.0(2) . . . . ?
P1 Ru1 P2 C11 -157.8(2) . . . . ?
I1 Ru1 P2 C11 174.93(15) . . . . ?
N1 Ru1 P2 C1 179.9(2) . . . . ?
N2 Ru1 P2 C1 -61.1(2) . . . . ?
P1 Ru1 P2 C1 79.1(2) . . . . ?
I1 Ru1 P2 C1 51.83(15) . . . . ?
N1 Ru1 P2 C6 64.2(2) . . . . ?
N2 Ru1 P2 C6 -176.8(2) . . . . ?
P1 Ru1 P2 C6 -36.6(3) . . . . ?
I1 Ru1 P2 C6 -63.91(16) . . . . ?
N2 Ru1 N1 O1 15(2) . . . . ?
P2 Ru1 N1 O1 112.5(19) . . . . ?
P1 Ru1 N1 O1 -80.1(19) . . . . ?
I1 Ru1 N1 O1 -161.3(18) . . . . ?
N1 Ru1 N2 O2 1.8(14) . . . . ?
P2 Ru1 N2 O2 -95.6(14) . . . . ?
P1 Ru1 N2 O2 92.7(14) . . . . ?
I1 Ru1 N2 O2 179.0(13) . . . . ?
C11 P2 C1 C5 -82.3(4) . . . . ?
C6 P2 C1 C5 164.8(3) . . . . ?
Ru1 P2 C1 C5 45.7(3) . . . . ?
C11 P2 C1 C2 40.4(4) . . . . ?
C6 P2 C1 C2 -72.5(4) . . . . ?
Ru1 P2 C1 C2 168.4(3) . . . . ?
C5 C1 C2 C3 -42.8(5) . . . . ?
P2 C1 C2 C3 -171.7(3) . . . . ?
C1 C2 C3 C4 37.5(5) . . . . ?
C2 C3 C4 C5 -18.3(6) . . . . ?
C2 C1 C5 C4 31.5(5) . . . . ?
P2 C1 C5 C4 161.4(3) . . . . ?
C3 C4 C5 C1 -8.4(5) . . . . ?
C11 P2 C6 C7 -41.9(4) . . . . ?
C1 P2 C6 C7 71.0(4) . . . . ?
Ru1 P2 C6 C7 -168.3(4) . . . . ?
C11 P2 C6 C10 81.4(4) . . . . ?
C1 P2 C6 C10 -165.6(4) . . . . ?
Ru1 P2 C6 C10 -44.9(4) . . . . ?
C10 C6 C7 C8 26.1(7) . . . . ?
P2 C6 C7 C8 154.8(5) . . . . ?
C6 C7 C8 C9 -15.6(9) . . . . ?
C7 C8 C9 C10 -1.4(11) . . . . ?
C8 C9 C10 C6 17.6(9) . . . . ?
C7 C6 C10 C9 -26.3(7) . . . . ?
P2 C6 C10 C9 -155.8(5) . . . . ?
C1 P2 C11 C12 -178.0(3) . . . . ?
C6 P2 C11 C12 -66.7(4) . . . . ?
Ru1 P2 C11 C12 56.1(4) . . . . ?
C1 P2 C11 C15 60.3(4) . . . . ?
C6 P2 C11 C15 171.5(3) . . . . ?
Ru1 P2 C11 C15 -65.7(4) . . . . ?
C15 C11 C12 C13 -42.1(5) . . . . ?
P2 C11 C12 C13 -171.1(3) . . . . ?
C11 C12 C13 C14 32.2(5) . . . . ?
C12 C13 C14 C15 -10.0(6) . . . . ?
C12 C11 C15 C14 36.0(5) . . . . ?
P2 C11 C15 C14 164.2(3) . . . . ?
C13 C14 C15 C11 -16.1(5) . . . . ?
C21 P1 C16 C17 -19.2(6) . . . . ?
C26 P1 C16 C17 -133.5(5) . . . . ?
Ru1 P1 C16 C17 107.3(5) . . . . ?
C21 P1 C16 C20 -142.1(5) . . . . ?
C26 P1 C16 C20 103.6(5) . . . . ?
Ru1 P1 C16 C20 -15.6(6) . . . . ?
C20 C16 C17 C18 -25.2(7) . . . . ?
P1 C16 C17 C18 -154.7(5) . . . . ?
C16 C17 C18 C19 2.4(8) . . . . ?
C17 C18 C19 C20 21.9(8) . . . . ?
C18 C19 C20 C16 -37.3(7) . . . . ?
C17 C16 C20 C19 37.9(7) . . . . ?
P1 C16 C20 C19 168.1(5) . . . . ?
C16 P1 C21 C22 176.2(4) . . . . ?
C26 P1 C21 C22 -71.7(4) . . . . ?
Ru1 P1 C21 C22 45.3(4) . . . . ?
C16 P1 C21 C25A -61.1(5) . . . . ?
C26 P1 C21 C25A 51.0(5) . . . . ?
Ru1 P1 C21 C25A 168.0(4) . . . . ?
C25A C21 C22 C23A 33.3(5) . . . . ?
P1 C21 C22 C23A 163.8(4) . . . . ?
C21 C22 C23A C24A -13.6(11) . . . . ?
C22 C23A C24A C25A -11.7(16) . . . . ?
C23A C24A C25A C21 32.1(15) . . . . ?
C22 C21 C25A C24A -39.8(9) . . . . ?
P1 C21 C25A C24A -168.2(8) . . . . ?
C16 P1 C26 C30 -70.1(5) . . . . ?
C21 P1 C26 C30 174.7(4) . . . . ?
Ru1 P1 C26 C30 56.1(5) . . . . ?
C16 P1 C26 C27 52.0(5) . . . . ?
C21 P1 C26 C27 -63.2(5) . . . . ?
Ru1 P1 C26 C27 178.2(4) . . . . ?
C30 C26 C27 C28 -14.7(8) . . . . ?
P1 C26 C27 C28 -139.7(6) . . . . ?
C26 C27 C28 C29 -10.6(9) . . . . ?
C27 C28 C29 C30 32.0(10) . . . . ?
C28 C29 C30 C26 -40.2(9) . . . . ?
C27 C26 C30 C29 33.1(7) . . . . ?
P1 C26 C30 C29 162.3(5) . . . . ?


_audit_block_code                RuI(NO)2(PCyp3)2_BF4_qq069_gallien
_audit_creation_method           'form98_non/compatible with shelxl97-2'

_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H54 I N2 O2 P2 Ru, B F4'
_chemical_formula_sum            'C30 H54 B F4 I N2 O2 P2 Ru'
_chemical_formula_weight         851.47 #?# (Cohen, 1996)

_chemical_melting_point          ? #?# in K!

_cell_formula_units_Z            2 #?# adjust to _chemical_formula_[]

_exptl_crystal_density_diffrn    1.650

_exptl_crystal_F_000             864 #?# check!
_database_code_depnum_ccdc_archive 'CCDC 985286'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_qv016 #?# MeasurementCode
_audit_update_record             ? #?# further dates

_chemical_name_common            '[RuBr(NO)2(PiPr3)2]BF4'
_chemical_compound_source        ?


_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.134 #?# in millimeters
_exptl_crystal_size_mid          0.056 #?# in millimeters
_exptl_crystal_size_min          0.037 #?# in millimeters
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_meas      ?
_exptl_special_details           ?
_audit_creation_date             ? #?# style: 18-Aug-1998

_diffrn_ambient_temperature      100(2) #?# in K
_diffrn_source_type              'Bruker TXS'
_diffrn_source_power             2.5 #?# in kW
_diffrn_source_voltage           50 #?# in kV
_diffrn_source_current           50 #?# in mA
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_collimation    0.8_mm
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8Venture'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_detector_area_resol_mean 10.4167

_diffrn_special_details          ?
_diffrn_orient_matrix_type       ?
_diffrn_orient_matrix_UB_11      ?
_diffrn_orient_matrix_UB_12      ?
_diffrn_orient_matrix_UB_13      ?
_diffrn_orient_matrix_UB_21      ?
_diffrn_orient_matrix_UB_22      ?
_diffrn_orient_matrix_UB_23      ?
_diffrn_orient_matrix_UB_31      ?
_diffrn_orient_matrix_UB_32      ?
_diffrn_orient_matrix_UB_33      ?


_cell_length_a                   25.5181(9)
_cell_length_b                   15.9734(6)
_cell_length_c                   14.3915(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.204(2)
_cell_angle_gamma                90.00
_cell_volume                     5307.7(3)
_cell_measurement_temperature    100(2) #?# in K
_cell_measurement_reflns_used    118
_cell_measurement_theta_min      2.9088
_cell_measurement_theta_max      24.4774
_cell_special_details            ?

_exptl_absorpt_coefficient_mu    2.262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6843
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'

_diffrn_reflns_number            44638 #xl
_diffrn_reflns_av_R_equivalents  0.0697 #xl
_diffrn_reflns_av_sigmaI/netI    0.0416 #xl
_diffrn_reflns_limit_h_min       -33 #xl
_diffrn_reflns_limit_h_max       32 #xl
_diffrn_reflns_limit_k_min       -20 #xl
_diffrn_reflns_limit_k_max       20 #xl
_diffrn_reflns_limit_l_min       -18 #xl
_diffrn_reflns_limit_l_max       18 #xl
_diffrn_reflns_theta_min         2.74 #xl
_diffrn_reflns_theta_max         27.64 #xl
_diffrn_measured_fraction_theta_max 0.997 #xl
_diffrn_reflns_theta_full        27.51 #xl
_diffrn_measured_fraction_theta_full 0.997 #xl

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_reflns_number_total             6131 #xl
_reflns_number_gt                4973 #xl
_reflns_threshold_expression     >2sigma(I) #xl
_reflns_special_details          ?
#?# "A description of reflection data not covered by the other data
#?# names. It should include details of the Friedel pairs."

_refine_ls_structure_factor_coef Fsqd #xl
_refine_ls_matrix_type           full #xl
_refine_ls_weighting_scheme      calc #xl
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0374P)²+25.7634P] where P=(Fo²+2Fc²)/3' #xl
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none #xl
_refine_ls_extinction_coef       ? #xl
_refine_ls_abs_structure_details ? #xl
_refine_ls_abs_structure_Flack   ? #xl
_refine_ls_number_reflns         6131 #xl
_refine_ls_number_parameters     310 #xl
_refine_ls_number_restraints     0 #xl
_refine_ls_R_factor_all          0.0555 #xl
_refine_ls_R_factor_gt           0.0393 #xl
_refine_ls_wR_factor_ref         0.0949 #xl
_refine_ls_wR_factor_gt          0.0878 #xl
_refine_ls_goodness_of_fit_ref   1.046 #xl
_refine_ls_restrained_S_all      1.046 #xl
_refine_ls_shift/su_max          0.000 #xl
_refine_ls_shift/su_mean         0.000 #xl
_refine_diff_density_max         1.859 #xl
_refine_diff_density_min         -0.909 #xl
_refine_diff_density_rms         0.116 #xl

_refine_special_details          
;
counterion BF4 is diordered. Thus, the fluorine atoms were divided into
two groups using the PART instruction. These atoms were refined isotropically.
;

_computing_data_collection       'Bruker Instrument Service v3.0.21'
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'


_computing_structure_refinement  
;
Sheldrick, G. M. (2008).
Acta Cryst. A64, 112--122.
;

_computing_molecular_graphics    ?


_computing_publication_material  ?


#:----------------------------------------------------------------------------
#:---------------------TABLES AND GEOMETRICAL DATA----------------------------
#:----------------------------------------------------------------------------

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 0.5000 0.33350(2) 0.2500 0.01191(9) Uani 1 2 d S . .
Ru2 Ru 0.0000 0.37043(2) 0.2500 0.01384(10) Uani 1 2 d S . .
Br1 Br 0.5000 0.49315(3) 0.2500 0.02521(13) Uani 1 2 d S . .
Br2 Br 0.03614(7) 0.33488(12) 0.43322(13) 0.0231(3) Uani 0.50 1 d P . .
P1 P 0.39840(4) 0.35384(5) 0.21935(7) 0.01484(18) Uani 1 1 d . . .
P2 P 0.09983(4) 0.34587(5) 0.26995(7) 0.01611(18) Uani 1 1 d . . .
F1B F 0.1898(3) 0.0806(4) 0.2414(5) 0.0216(15) Uiso 0.444(9) 1 d P A 1
F2B F 0.2798(4) 0.1426(8) 0.3512(8) 0.092(3) Uiso 0.444(9) 1 d P A 1
F3B F 0.2698(5) 0.0536(7) 0.2269(9) 0.074(3) Uiso 0.444(9) 1 d P A 1
F4B F 0.2331(3) 0.1829(4) 0.1942(6) 0.0417(19) Uiso 0.444(9) 1 d P A 1
F1 F 0.1982(3) 0.0827(3) 0.2727(5) 0.0348(15) Uiso 0.556(9) 1 d P A 2
F2 F 0.2919(2) 0.0868(4) 0.3611(4) 0.0457(17) Uiso 0.556(9) 1 d P A 2
F3 F 0.2614(2) 0.0653(3) 0.1937(5) 0.0336(14) Uiso 0.556(9) 1 d P A 2
F4 F 0.2479(3) 0.1929(4) 0.2570(5) 0.0562(18) Uiso 0.556(9) 1 d P A 2
O1 O 0.47068(11) 0.21869(18) 0.0790(2) 0.0299(6) Uani 1 1 d . . .
O3 O 0.0422(6) 0.3351(10) 0.4701(7) 0.036(3) Uani 0.50 1 d P . .
O4 O -0.0065(3) 0.5448(3) 0.2107(4) 0.034(2) Uani 0.504(9) 1 d P . .
N1 N 0.48117(12) 0.2718(2) 0.1369(2) 0.0218(6) Uani 1 1 d . . .
N3 N 0.0238(3) 0.3515(5) 0.3790(7) 0.0289(19) Uani 0.50 1 d P . .
N4 N 0.0000 0.4868(3) 0.2500 0.0306(11) Uani 1 2 d S . .
B1 B 0.2468(2) 0.1104(3) 0.2626(4) 0.0293(10) Uani 1 1 d . . .
C1 C 0.35698(14) 0.2556(2) 0.2002(3) 0.0192(7) Uani 1 1 d . . .
H1 H 0.3197 0.2703 0.2035 0.023 Uiso 1 1 calc R . .
C2 C 0.34121(17) 0.2119(2) 0.0977(3) 0.0268(8) Uani 1 1 d . . .
H2A H 0.3190 0.2504 0.0416 0.040 Uiso 1 1 calc R . .
H2B H 0.3178 0.1622 0.0935 0.040 Uiso 1 1 calc R . .
H2C H 0.3767 0.1952 0.0920 0.040 Uiso 1 1 calc R . .
C3 C 0.38860(16) 0.1949(2) 0.2882(3) 0.0279(8) Uani 1 1 d . . .
H3A H 0.4020 0.2248 0.3537 0.042 Uiso 1 1 calc R . .
H3B H 0.4220 0.1710 0.2806 0.042 Uiso 1 1 calc R . .
H3C H 0.3622 0.1498 0.2867 0.042 Uiso 1 1 calc R . .
C4 C 0.39206(15) 0.4094(2) 0.3283(3) 0.0229(8) Uani 1 1 d . . .
H4 H 0.3889 0.4703 0.3109 0.028 Uiso 1 1 calc R . .
C5 C 0.44492(17) 0.4004(3) 0.4314(3) 0.0285(8) Uani 1 1 d . . .
H5A H 0.4793 0.4221 0.4254 0.043 Uiso 1 1 calc R . .
H5B H 0.4508 0.3412 0.4509 0.043 Uiso 1 1 calc R . .
H5C H 0.4386 0.4321 0.4840 0.043 Uiso 1 1 calc R . .
C6 C 0.33689(17) 0.3867(3) 0.3403(3) 0.0322(9) Uani 1 1 d . . .
H6A H 0.3031 0.3936 0.2743 0.048 Uiso 1 1 calc R . .
H6B H 0.3331 0.4235 0.3915 0.048 Uiso 1 1 calc R . .
H6C H 0.3392 0.3283 0.3628 0.048 Uiso 1 1 calc R . .
C7 C 0.36059(15) 0.4217(2) 0.1062(3) 0.0234(8) Uani 1 1 d . . .
H7 H 0.3756 0.4796 0.1283 0.028 Uiso 1 1 calc R . .
C8 C 0.29499(16) 0.4260(3) 0.0737(3) 0.0318(9) Uani 1 1 d . . .
H8A H 0.2876 0.4515 0.1288 0.048 Uiso 1 1 calc R . .
H8B H 0.2788 0.3693 0.0602 0.048 Uiso 1 1 calc R . .
H8C H 0.2768 0.4598 0.0112 0.048 Uiso 1 1 calc R . .
C9 C 0.37485(17) 0.4006(3) 0.0154(3) 0.0294(9) Uani 1 1 d . . .
H9A H 0.4163 0.4094 0.0355 0.044 Uiso 1 1 calc R . .
H9B H 0.3523 0.4369 -0.0429 0.044 Uiso 1 1 calc R . .
H9C H 0.3650 0.3419 -0.0043 0.044 Uiso 1 1 calc R . .
C19 C 0.15456(15) 0.3858(2) 0.3936(3) 0.0214(7) Uani 1 1 d . . .
H19 H 0.1457 0.3592 0.4481 0.026 Uiso 1 1 calc R . .
C20 C 0.14952(18) 0.4799(3) 0.4049(4) 0.0378(11) Uani 1 1 d . . .
H20A H 0.1091 0.4944 0.3873 0.057 Uiso 1 1 calc R . .
H20B H 0.1624 0.5094 0.3586 0.057 Uiso 1 1 calc R . .
H20C H 0.1738 0.4965 0.4759 0.057 Uiso 1 1 calc R . .
C21 C 0.21704(16) 0.3617(3) 0.4177(3) 0.0267(8) Uani 1 1 d . . .
H21A H 0.2185 0.3026 0.4008 0.040 Uiso 1 1 calc R . .
H21B H 0.2416 0.3707 0.4908 0.040 Uiso 1 1 calc R . .
H21C H 0.2310 0.3964 0.3767 0.040 Uiso 1 1 calc R . .
C22 C 0.1099(2) 0.3854(3) 0.1578(4) 0.0392(11) Uani 1 1 d . . .
H22 H 0.0843 0.3472 0.1018 0.047 Uiso 1 1 calc R . .
C23 C 0.16822(17) 0.3692(3) 0.1595(3) 0.0298(9) Uani 1 1 d . . .
H23A H 0.1798 0.3112 0.1809 0.045 Uiso 1 1 calc R . .
H23B H 0.1967 0.4075 0.2081 0.045 Uiso 1 1 calc R . .
H23C H 0.1662 0.3781 0.0907 0.045 Uiso 1 1 calc R . .
C24 C 0.0851(2) 0.4681(3) 0.1178(4) 0.0396(11) Uani 1 1 d . . .
H24A H 0.0444 0.4695 0.1066 0.059 Uiso 1 1 calc R . .
H24B H 0.0876 0.4785 0.0527 0.059 Uiso 1 1 calc R . .
H24C H 0.1068 0.5114 0.1676 0.059 Uiso 1 1 calc R . .
C25 C 0.11446(15) 0.2326(2) 0.2716(3) 0.0197(7) Uani 1 1 d . . .
H25 H 0.1532 0.2267 0.2705 0.024 Uiso 1 1 calc R . .
C26 C 0.07090(18) 0.1864(3) 0.1773(3) 0.0335(9) Uani 1 1 d . . .
H26A H 0.0668 0.2161 0.1149 0.050 Uiso 1 1 calc R . .
H26B H 0.0333 0.1842 0.1803 0.050 Uiso 1 1 calc R . .
H26C H 0.0847 0.1294 0.1761 0.050 Uiso 1 1 calc R . .
C27 C 0.11858(18) 0.1893(2) 0.3687(3) 0.0317(9) Uani 1 1 d . . .
H27A H 0.1471 0.2183 0.4291 0.048 Uiso 1 1 calc R . .
H27B H 0.1306 0.1310 0.3689 0.048 Uiso 1 1 calc R . .
H27C H 0.0807 0.1907 0.3707 0.048 Uiso 1 1 calc R . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 1.785(3) . ?
Ru1 N1 1.785(3) 2_655 ?
Ru1 P1 2.4592(8) . ?
Ru1 P1 2.4592(8) 2_655 ?
Ru1 Br1 2.5502(6) . ?
Ru2 N3 1.717(10) 2 ?
Ru2 N3 1.717(10) . ?
Ru2 N4 1.859(5) . ?
Ru2 Br2 2.4606(17) 2 ?
Ru2 Br2 2.4606(17) . ?
Ru2 P2 2.4705(9) 2 ?
Ru2 P2 2.4705(9) . ?
Br2 N3 0.754(9) . ?
P1 C1 1.846(3) . ?
P1 C7 1.850(4) . ?
P1 C4 1.868(4) . ?
P2 C25 1.845(3) . ?
P2 C19 1.846(4) . ?
P2 C22 1.850(4) . ?
F1B B1 1.433(7) . ?
F2B B1 1.298(11) . ?
F3B B1 1.299(11) . ?
F4B B1 1.462(8) . ?
F1 B1 1.380(7) . ?
F2 B1 1.445(7) . ?
F3 B1 1.399(7) . ?
F4 B1 1.321(8) . ?
O1 N1 1.138(4) . ?
O3 N3 1.218(10) . ?
O4 O4 1.034(11) 2 ?
O4 N4 1.060(6) . ?
N4 O4 1.060(6) 2 ?
C1 C2 1.523(5) . ?
C1 C3 1.524(5) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.529(5) . ?
C4 C6 1.533(5) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C9 1.536(5) . ?
C7 C8 1.536(5) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C19 C20 1.524(5) . ?
C19 C21 1.530(5) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.471(6) . ?
C22 C23 1.502(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.523(5) . ?
C25 C26 1.529(5) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N1 112.9(2) . 2_655 ?
N1 Ru1 P1 93.18(9) . . ?
N1 Ru1 P1 95.19(9) 2_655 . ?
N1 Ru1 P1 95.19(9) . 2_655 ?
N1 Ru1 P1 93.18(9) 2_655 2_655 ?
P1 Ru1 P1 164.82(4) . 2_655 ?
N1 Ru1 Br1 123.54(10) . . ?
N1 Ru1 Br1 123.54(10) 2_655 . ?
P1 Ru1 Br1 82.41(2) . . ?
P1 Ru1 Br1 82.41(2) 2_655 . ?
N3 Ru2 N3 159.8(6) 2 . ?
N3 Ru2 N4 100.1(3) 2 . ?
N3 Ru2 N4 100.1(3) . . ?
N3 Ru2 Br2 3.5(3) 2 2 ?
N3 Ru2 Br2 156.5(3) . 2 ?
N4 Ru2 Br2 103.34(5) . 2 ?
N3 Ru2 Br2 156.5(3) 2 . ?
N3 Ru2 Br2 3.5(3) . . ?
N4 Ru2 Br2 103.34(5) . . ?
Br2 Ru2 Br2 153.32(9) 2 . ?
N3 Ru2 P2 88.5(3) 2 2 ?
N3 Ru2 P2 88.3(3) . 2 ?
N4 Ru2 P2 99.14(2) . 2 ?
Br2 Ru2 P2 86.64(4) 2 2 ?
Br2 Ru2 P2 89.16(4) . 2 ?
N3 Ru2 P2 88.3(3) 2 . ?
N3 Ru2 P2 88.5(3) . . ?
N4 Ru2 P2 99.14(2) . . ?
Br2 Ru2 P2 89.16(4) 2 . ?
Br2 Ru2 P2 86.64(4) . . ?
P2 Ru2 P2 161.72(4) 2 . ?
N3 Br2 Ru2 8.0(6) . . ?
C1 P1 C7 108.44(16) . . ?
C1 P1 C4 106.27(16) . . ?
C7 P1 C4 105.16(17) . . ?
C1 P1 Ru1 114.04(11) . . ?
C7 P1 Ru1 110.50(12) . . ?
C4 P1 Ru1 111.95(11) . . ?
C25 P2 C19 105.10(16) . . ?
C25 P2 C22 104.11(19) . . ?
C19 P2 C22 113.2(2) . . ?
C25 P2 Ru2 110.49(12) . . ?
C19 P2 Ru2 112.13(12) . . ?
C22 P2 Ru2 111.30(14) . . ?
O4 O4 N4 60.8(3) 2 . ?
O1 N1 Ru1 165.3(3) . . ?
Br2 N3 O3 8.6(8) . . ?
Br2 N3 Ru2 168.5(9) . . ?
O3 N3 Ru2 176.9(12) . . ?
O4 N4 O4 58.4(7) 2 . ?
O4 N4 Ru2 150.8(3) 2 . ?
O4 N4 Ru2 150.8(3) . . ?
F2B B1 F3B 116.8(8) . . ?
F2B B1 F4 69.1(6) . . ?
F3B B1 F4 130.3(6) . . ?
F2B B1 F1 105.1(6) . . ?
F3B B1 F1 113.2(6) . . ?
F4 B1 F1 111.7(5) . . ?
F2B B1 F3 130.0(6) . . ?
F3B B1 F3 19.7(5) . . ?
F4 B1 F3 116.8(5) . . ?
F1 B1 F3 115.6(5) . . ?
F2B B1 F1B 121.1(6) . . ?
F3B B1 F1B 105.8(6) . . ?
F4 B1 F1B 111.4(5) . . ?
F1 B1 F1B 16.6(3) . . ?
F3 B1 F1B 103.4(4) . . ?
F2B B1 F2 39.4(5) . . ?
F3B B1 F2 84.2(6) . . ?
F4 B1 F2 107.0(5) . . ?
F1 B1 F2 100.9(4) . . ?
F3 B1 F2 102.6(4) . . ?
F1B B1 F2 115.8(5) . . ?
F2B B1 F4B 102.4(6) . . ?
F3B B1 F4B 107.7(6) . . ?
F4 B1 F4B 34.3(3) . . ?
F1 B1 F4B 111.0(5) . . ?
F3 B1 F4B 89.4(4) . . ?
F1B B1 F4B 101.0(5) . . ?
F2 B1 F4B 136.8(5) . . ?
C2 C1 C3 110.0(3) . . ?
C2 C1 P1 115.6(3) . . ?
C3 C1 P1 110.5(2) . . ?
C2 C1 H1 106.8 . . ?
C3 C1 H1 106.8 . . ?
P1 C1 H1 106.8 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C6 109.9(3) . . ?
C5 C4 P1 114.5(2) . . ?
C6 C4 P1 113.2(3) . . ?
C5 C4 H4 106.2 . . ?
C6 C4 H4 106.2 . . ?
P1 C4 H4 106.2 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9 C7 C8 111.9(3) . . ?
C9 C7 P1 113.3(2) . . ?
C8 C7 P1 112.7(3) . . ?
C9 C7 H7 106.1 . . ?
C8 C7 H7 106.1 . . ?
P1 C7 H7 106.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C20 C19 C21 110.6(3) . . ?
C20 C19 P2 112.4(3) . . ?
C21 C19 P2 114.8(2) . . ?
C20 C19 H19 106.2 . . ?
C21 C19 H19 106.2 . . ?
P2 C19 H19 106.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 114.8(4) . . ?
C24 C22 P2 116.8(3) . . ?
C23 C22 P2 115.5(3) . . ?
C24 C22 H22 102.1 . . ?
C23 C22 H22 102.1 . . ?
P2 C22 H22 102.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C26 109.6(3) . . ?
C27 C25 P2 113.1(3) . . ?
C26 C25 P2 113.3(3) . . ?
C27 C25 H25 106.8 . . ?
C26 C25 H25 106.8 . . ?
P2 C25 H25 106.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Ru2 Br2 N3 -160(4) 2 . . . ?
N4 Ru2 Br2 N3 24(4) . . . . ?
Br2 Ru2 Br2 N3 -156(4) 2 . . . ?
P2 Ru2 Br2 N3 -75(4) 2 . . . ?
P2 Ru2 Br2 N3 122(4) . . . . ?
N1 Ru1 P1 C1 53.46(16) . . . . ?
N1 Ru1 P1 C1 -59.91(16) 2_655 . . . ?
P1 Ru1 P1 C1 176.89(13) 2_655 . . . ?
Br1 Ru1 P1 C1 176.89(13) . . . . ?
N1 Ru1 P1 C7 -68.99(16) . . . . ?
N1 Ru1 P1 C7 177.64(16) 2_655 . . . ?
P1 Ru1 P1 C7 54.44(13) 2_655 . . . ?
Br1 Ru1 P1 C7 54.43(13) . . . . ?
N1 Ru1 P1 C4 174.16(16) . . . . ?
N1 Ru1 P1 C4 60.79(17) 2_655 . . . ?
P1 Ru1 P1 C4 -62.41(13) 2_655 . . . ?
Br1 Ru1 P1 C4 -62.41(13) . . . . ?
N3 Ru2 P2 C25 -79.5(3) 2 . . . ?
N3 Ru2 P2 C25 80.6(3) . . . . ?
N4 Ru2 P2 C25 -179.43(12) . . . . ?
Br2 Ru2 P2 C25 -76.05(13) 2 . . . ?
Br2 Ru2 P2 C25 77.59(13) . . . . ?
P2 Ru2 P2 C25 0.57(12) 2 . . . ?
N3 Ru2 P2 C19 163.7(3) 2 . . . ?
N3 Ru2 P2 C19 -36.3(3) . . . . ?
N4 Ru2 P2 C19 63.69(13) . . . . ?
Br2 Ru2 P2 C19 167.06(14) 2 . . . ?
Br2 Ru2 P2 C19 -39.30(14) . . . . ?
P2 Ru2 P2 C19 -116.31(13) 2 . . . ?
N3 Ru2 P2 C22 35.7(3) 2 . . . ?
N3 Ru2 P2 C22 -164.3(3) . . . . ?
N4 Ru2 P2 C22 -64.28(18) . . . . ?
Br2 Ru2 P2 C22 39.10(18) 2 . . . ?
Br2 Ru2 P2 C22 -167.26(18) . . . . ?
P2 Ru2 P2 C22 115.73(18) 2 . . . ?
N1 Ru1 N1 O1 4.2(10) 2_655 . . . ?
P1 Ru1 N1 O1 -92.8(11) . . . . ?
P1 Ru1 N1 O1 99.9(11) 2_655 . . . ?
Br1 Ru1 N1 O1 -175.8(10) . . . . ?
Ru2 Br2 N3 O3 -174(6) . . . . ?
N3 Ru2 N3 Br2 24(4) 2 . . . ?
N4 Ru2 N3 Br2 -156(4) . . . . ?
Br2 Ru2 N3 Br2 27(5) 2 . . . ?
P2 Ru2 N3 Br2 105(4) 2 . . . ?
P2 Ru2 N3 Br2 -57(4) . . . . ?
N3 Ru2 N3 O3 40(23) 2 . . . ?
N4 Ru2 N3 O3 -140(23) . . . . ?
Br2 Ru2 N3 O3 44(23) 2 . . . ?
Br2 Ru2 N3 O3 17(20) . . . . ?
P2 Ru2 N3 O3 121(23) 2 . . . ?
P2 Ru2 N3 O3 -41(23) . . . . ?
O4 O4 N4 Ru2 180.000(3) 2 . . . ?
N3 Ru2 N4 O4 177.9(7) 2 . . 2 ?
N3 Ru2 N4 O4 -2.1(7) . . . 2 ?
Br2 Ru2 N4 O4 176.5(7) 2 . . 2 ?
Br2 Ru2 N4 O4 -3.5(7) . . . 2 ?
P2 Ru2 N4 O4 87.8(7) 2 . . 2 ?
P2 Ru2 N4 O4 -92.2(7) . . . 2 ?
N3 Ru2 N4 O4 -2.1(7) 2 . . . ?
N3 Ru2 N4 O4 177.9(7) . . . . ?
Br2 Ru2 N4 O4 -3.5(7) 2 . . . ?
Br2 Ru2 N4 O4 176.5(7) . . . . ?
P2 Ru2 N4 O4 -92.2(7) 2 . . . ?
P2 Ru2 N4 O4 87.8(7) . . . . ?
C7 P1 C1 C2 50.4(3) . . . . ?
C4 P1 C1 C2 163.0(3) . . . . ?
Ru1 P1 C1 C2 -73.1(3) . . . . ?
C7 P1 C1 C3 176.1(3) . . . . ?
C4 P1 C1 C3 -71.3(3) . . . . ?
Ru1 P1 C1 C3 52.5(3) . . . . ?
C1 P1 C4 C5 100.6(3) . . . . ?
C7 P1 C4 C5 -144.5(3) . . . . ?
Ru1 P1 C4 C5 -24.5(3) . . . . ?
C1 P1 C4 C6 -26.5(3) . . . . ?
C7 P1 C4 C6 88.4(3) . . . . ?
Ru1 P1 C4 C6 -151.6(3) . . . . ?
C1 P1 C7 C9 -82.7(3) . . . . ?
C4 P1 C7 C9 164.0(3) . . . . ?
Ru1 P1 C7 C9 43.0(3) . . . . ?
C1 P1 C7 C8 45.7(3) . . . . ?
C4 P1 C7 C8 -67.6(3) . . . . ?
Ru1 P1 C7 C8 171.4(2) . . . . ?
C25 P2 C19 C20 179.1(3) . . . . ?
C22 P2 C19 C20 66.1(3) . . . . ?
Ru2 P2 C19 C20 -60.9(3) . . . . ?
C25 P2 C19 C21 51.6(3) . . . . ?
C22 P2 C19 C21 -61.4(3) . . . . ?
Ru2 P2 C19 C21 171.7(2) . . . . ?
C25 P2 C22 C24 162.6(4) . . . . ?
C19 P2 C22 C24 -83.8(4) . . . . ?
Ru2 P2 C22 C24 43.6(4) . . . . ?
C25 P2 C22 C23 -57.6(4) . . . . ?
C19 P2 C22 C23 56.0(4) . . . . ?
Ru2 P2 C22 C23 -176.7(3) . . . . ?
C19 P2 C25 C27 51.1(3) . . . . ?
C22 P2 C25 C27 170.3(3) . . . . ?
Ru2 P2 C25 C27 -70.1(3) . . . . ?
C19 P2 C25 C26 176.6(3) . . . . ?
C22 P2 C25 C26 -64.2(3) . . . . ?
Ru2 P2 C25 C26 55.4(3) . . . . ?

_audit_block_code                Ru_Br_(NO)2_(PiPr3)2_BF4_qv016_gallien
_audit_creation_method           'form98_non/compatible with shelxl97-2'

_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H42 Br N2 O2 P2 Ru, B F4'
_chemical_formula_sum            'C18 H42 B Br F4 N2 O2 P2 Ru'
_chemical_formula_weight         648.27 #?# (Cohen, 1996)
_chemical_melting_point          ? #?# in K!

_cell_formula_units_Z            8 #?# adjust to _chemical_formula_[]

_exptl_crystal_density_diffrn    1.623

_exptl_crystal_F_000             2640 #?# check!
_database_code_depnum_ccdc_archive 'CCDC 985287'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_qv027 #?# MeasurementCode


_audit_update_record             
;
22-Nov-2012
;

_chemical_name_common            '[RuCl(NO)2(PCy3)2]BF4'
_chemical_compound_source        ?


_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.112 #?# in millimeters
_exptl_crystal_size_mid          0.081 #?# in millimeters
_exptl_crystal_size_min          0.060 #?# in millimeters
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_meas      ?
_exptl_special_details           ?
_audit_creation_date             19-Nov-2012

_diffrn_ambient_temperature      100(2) #?# in K
_diffrn_source_type              'Bruker TXS'
_diffrn_source_power             2.5 #?# in kW
_diffrn_source_voltage           50 #?# in kV
_diffrn_source_current           50 #?# in mA
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_collimation    0.8_mm
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8Venture'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_detector_area_resol_mean 10.4167

_diffrn_special_details          ?
# 'no? crystal decay in terms of mean intensity per image'
#?# Source instability, crystal motion, degradation, formation of ice
_diffrn_orient_matrix_type       ?
_diffrn_orient_matrix_UB_11      ?
_diffrn_orient_matrix_UB_12      ?
_diffrn_orient_matrix_UB_13      ?
_diffrn_orient_matrix_UB_21      ?
_diffrn_orient_matrix_UB_22      ?
_diffrn_orient_matrix_UB_23      ?
_diffrn_orient_matrix_UB_31      ?
_diffrn_orient_matrix_UB_32      ?
_diffrn_orient_matrix_UB_33      ?


_cell_length_a                   10.1237(3)
_cell_length_b                   13.1351(4)
_cell_length_c                   16.2864(4)
_cell_angle_alpha                80.7850(10)
_cell_angle_beta                 85.1250(10)
_cell_angle_gamma                68.7460(10)
_cell_volume                     1991.49(10)
_cell_measurement_temperature    100(2) #?# in K
_cell_measurement_reflns_used    117
_cell_measurement_theta_min      4.7985
_cell_measurement_theta_max      20.7752
_cell_special_details            ?


_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7947
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'


_diffrn_reflns_number            35979 #xl
_diffrn_reflns_av_R_equivalents  0.0533 #xl
_diffrn_reflns_av_sigmaI/netI    0.0508 #xl
_diffrn_reflns_limit_h_min       -13 #xl
_diffrn_reflns_limit_h_max       13 #xl
_diffrn_reflns_limit_k_min       -17 #xl
_diffrn_reflns_limit_k_max       17 #xl
_diffrn_reflns_limit_l_min       -20 #xl
_diffrn_reflns_limit_l_max       21 #xl
_diffrn_reflns_theta_min         2.83 #xl
_diffrn_reflns_theta_max         27.49 #xl
_diffrn_measured_fraction_theta_max 0.991 #xl
_diffrn_reflns_theta_full        27.57 #xl
_diffrn_measured_fraction_theta_full 0.991 #xl

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_reflns_number_total             9180 #xl
_reflns_number_gt                7511 #xl
_reflns_threshold_expression     >2sigma(I) #xl
_reflns_special_details          ?
#?# "A description of reflection data not covered by the other data
#?# names. It should include details of the Friedel pairs."

_refine_ls_structure_factor_coef Fsqd #xl
_refine_ls_matrix_type           full #xl
_refine_ls_weighting_scheme      calc #xl
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0510P)²+3.4857P] where P=(Fo²+2Fc²)/3' #xl
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none #xl
_refine_ls_extinction_coef       ? #xl
_refine_ls_abs_structure_details ? #xl
_refine_ls_abs_structure_Flack   ? #xl
_refine_ls_number_reflns         9180 #xl
_refine_ls_number_parameters     461 #xl
_refine_ls_number_restraints     0 #xl
_refine_ls_R_factor_all          0.0608 #xl
_refine_ls_R_factor_gt           0.0431 #xl
_refine_ls_wR_factor_ref         0.1106 #xl
_refine_ls_wR_factor_gt          0.1021 #xl
_refine_ls_goodness_of_fit_ref   1.042 #xl
_refine_ls_restrained_S_all      1.042 #xl
_refine_ls_shift/su_max          0.001 #xl
_refine_ls_shift/su_mean         0.000 #xl
_refine_diff_density_max         2.727 #xl
_refine_diff_density_min         -0.814 #xl
_refine_diff_density_rms         0.106 #xl


_computing_data_collection       'Bruker Instrument Service v3.0.21'
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'


_computing_structure_refinement  
;
Sheldrick, G. M. (2008).
Acta Cryst. A64, 112--122.
;

_computing_molecular_graphics    ?


_computing_publication_material  ?

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 0.40325(2) 0.487925(19) 0.258494(14) 0.01154(8) Uani 1 1 d . . .
Cl1 Cl 0.40561(8) 0.56186(6) 0.11572(4) 0.02065(16) Uani 1 1 d . . .
P1 P 0.57681(7) 0.32346(6) 0.20712(4) 0.01133(15) Uani 1 1 d . . .
P2 P 0.27199(8) 0.67959(6) 0.28630(4) 0.01245(15) Uani 1 1 d . . .
O1 O 0.5137(3) 0.42065(19) 0.42500(14) 0.0268(5) Uani 1 1 d . . .
O2 O 0.1838(2) 0.40836(19) 0.31904(15) 0.0246(5) Uani 1 1 d . . .
N1 N 0.4693(3) 0.4477(2) 0.35836(16) 0.0170(5) Uani 1 1 d . . .
N2 N 0.2430(3) 0.4474(2) 0.26686(16) 0.0177(5) Uani 1 1 d . . .
C1 C 0.7447(3) 0.3478(2) 0.17930(18) 0.0141(6) Uani 1 1 d . . .
H1 H 0.8232 0.2754 0.1928 0.017 Uiso 1 1 calc R . .
C2 C 0.7664(4) 0.3895(3) 0.08777(19) 0.0223(7) Uani 1 1 d . . .
H2A H 0.6928 0.4627 0.0720 0.027 Uiso 1 1 calc R . .
H2B H 0.7576 0.3380 0.0522 0.027 Uiso 1 1 calc R . .
C3 C 0.9138(4) 0.3983(3) 0.0743(2) 0.0281(8) Uani 1 1 d . . .
H3A H 0.9870 0.3240 0.0868 0.034 Uiso 1 1 calc R . .
H3B H 0.9268 0.4265 0.0152 0.034 Uiso 1 1 calc R . .
C4 C 0.9337(4) 0.4752(3) 0.1297(2) 0.0252(7) Uani 1 1 d . . .
H4A H 1.0314 0.4759 0.1217 0.030 Uiso 1 1 calc R . .
H4B H 0.8670 0.5512 0.1136 0.030 Uiso 1 1 calc R . .
C5 C 0.9074(3) 0.4374(3) 0.2204(2) 0.0206(6) Uani 1 1 d . . .
H5A H 0.9138 0.4911 0.2547 0.025 Uiso 1 1 calc R . .
H5B H 0.9816 0.3652 0.2383 0.025 Uiso 1 1 calc R . .
C6 C 0.7620(3) 0.4266(3) 0.23485(18) 0.0162(6) Uani 1 1 d . . .
H6A H 0.6874 0.5002 0.2224 0.019 Uiso 1 1 calc R . .
H6B H 0.7502 0.3982 0.2940 0.019 Uiso 1 1 calc R . .
C7 C 0.5203(3) 0.2866(2) 0.11445(18) 0.0145(6) Uani 1 1 d . . .
H7 H 0.5330 0.3406 0.0665 0.017 Uiso 1 1 calc R . .
C8 C 0.6167(3) 0.1725(3) 0.0941(2) 0.0206(6) Uani 1 1 d . . .
H8A H 0.7168 0.1680 0.0905 0.025 Uiso 1 1 calc R . .
H8B H 0.6075 0.1149 0.1390 0.025 Uiso 1 1 calc R . .
C9 C 0.5764(3) 0.1523(3) 0.0115(2) 0.0225(7) Uani 1 1 d . . .
H9A H 0.5912 0.2072 -0.0340 0.027 Uiso 1 1 calc R . .
H9B H 0.6380 0.0779 -0.0005 0.027 Uiso 1 1 calc R . .
C10 C 0.4225(4) 0.1610(3) 0.0151(2) 0.0306(8) Uani 1 1 d . . .
H10A H 0.4084 0.1040 0.0589 0.037 Uiso 1 1 calc R . .
H10B H 0.3975 0.1481 -0.0389 0.037 Uiso 1 1 calc R . .
C11 C 0.3271(4) 0.2747(3) 0.0337(2) 0.0336(9) Uani 1 1 d . . .
H11A H 0.2271 0.2792 0.0368 0.040 Uiso 1 1 calc R . .
H11B H 0.3371 0.3310 -0.0121 0.040 Uiso 1 1 calc R . .
C12 C 0.3639(3) 0.2997(3) 0.1161(2) 0.0277(8) Uani 1 1 d . . .
H12A H 0.3042 0.3760 0.1247 0.033 Uiso 1 1 calc R . .
H12B H 0.3443 0.2485 0.1630 0.033 Uiso 1 1 calc R . .
C13 C 0.6283(4) 0.2003(3) 0.2867(2) 0.0266(8) Uani 1 1 d . . .
H13 H 0.6780 0.1380 0.2541 0.032 Uiso 1 1 calc R . .
C14 C 0.4990(4) 0.1751(4) 0.3261(3) 0.0488(13) Uani 1 1 d . . .
H14A H 0.4335 0.1816 0.2821 0.059 Uiso 1 1 calc R . .
H14B H 0.4479 0.2293 0.3643 0.059 Uiso 1 1 calc R . .
C15 C 0.5456(6) 0.0575(5) 0.3748(4) 0.0668(16) Uani 1 1 d . . .
H15A H 0.4616 0.0445 0.4033 0.080 Uiso 1 1 calc R . .
H15B H 0.5857 0.0032 0.3352 0.080 Uiso 1 1 calc R . .
C16 C 0.6506(5) 0.0407(4) 0.4360(3) 0.0471(12) Uani 1 1 d . . .
H16A H 0.6835 -0.0373 0.4624 0.057 Uiso 1 1 calc R . .
H16B H 0.6065 0.0876 0.4799 0.057 Uiso 1 1 calc R . .
C17 C 0.7776(5) 0.0687(4) 0.3963(3) 0.0575(15) Uani 1 1 d . . .
H17A H 0.8283 0.0162 0.3569 0.069 Uiso 1 1 calc R . .
H17B H 0.8440 0.0609 0.4401 0.069 Uiso 1 1 calc R . .
C18 C 0.7296(5) 0.1887(4) 0.3492(3) 0.0449(10) Uani 1 1 d . . .
H18A H 0.6851 0.2420 0.3890 0.054 Uiso 1 1 calc R . .
H18B H 0.8129 0.2043 0.3221 0.054 Uiso 1 1 calc R . .
C19 C 0.1595(3) 0.7621(2) 0.19793(18) 0.0137(6) Uani 1 1 d . . .
H19 H 0.2250 0.7581 0.1480 0.016 Uiso 1 1 calc R . .
C20 C 0.0524(3) 0.7119(2) 0.1789(2) 0.0185(6) Uani 1 1 d . . .
H20A H 0.1024 0.6336 0.1716 0.022 Uiso 1 1 calc R . .
H20B H -0.0167 0.7149 0.2261 0.022 Uiso 1 1 calc R . .
C21 C -0.0259(4) 0.7756(3) 0.0995(2) 0.0242(7) Uani 1 1 d . . .
H21A H 0.0420 0.7641 0.0514 0.029 Uiso 1 1 calc R . .
H21B H -0.0997 0.7460 0.0904 0.029 Uiso 1 1 calc R . .
C22 C -0.0946(4) 0.8980(3) 0.1039(2) 0.0255(7) Uani 1 1 d . . .
H22A H -0.1716 0.9105 0.1471 0.031 Uiso 1 1 calc R . .
H22B H -0.1371 0.9364 0.0499 0.031 Uiso 1 1 calc R . .
C23 C 0.0132(4) 0.9458(3) 0.1245(2) 0.0255(7) Uani 1 1 d . . .
H23A H -0.0355 1.0248 0.1301 0.031 Uiso 1 1 calc R . .
H23B H 0.0848 0.9402 0.0785 0.031 Uiso 1 1 calc R . .
C24 C 0.0871(3) 0.8846(3) 0.2053(2) 0.0217(7) Uani 1 1 d . . .
H24A H 0.0168 0.8940 0.2522 0.026 Uiso 1 1 calc R . .
H24B H 0.1585 0.9155 0.2166 0.026 Uiso 1 1 calc R . .
C25 C 0.3970(3) 0.7485(2) 0.29996(18) 0.0146(6) Uani 1 1 d . . .
H25 H 0.3400 0.8220 0.3173 0.017 Uiso 1 1 calc R . .
C26 C 0.4785(3) 0.7690(3) 0.21897(19) 0.0214(7) Uani 1 1 d . . .
H26A H 0.4108 0.8155 0.1757 0.026 Uiso 1 1 calc R . .
H26B H 0.5334 0.6979 0.1988 0.026 Uiso 1 1 calc R . .
C27 C 0.5798(4) 0.8271(3) 0.2342(2) 0.0278(8) Uani 1 1 d . . .
H27A H 0.6355 0.8363 0.1824 0.033 Uiso 1 1 calc R . .
H27B H 0.5237 0.9014 0.2486 0.033 Uiso 1 1 calc R . .
C28 C 0.6806(4) 0.7625(3) 0.3037(2) 0.0268(7) Uani 1 1 d . . .
H28A H 0.7427 0.6905 0.2875 0.032 Uiso 1 1 calc R . .
H28B H 0.7414 0.8037 0.3131 0.032 Uiso 1 1 calc R . .
C29 C 0.5984(4) 0.7437(3) 0.3834(2) 0.0255(7) Uani 1 1 d . . .
H29A H 0.5416 0.8155 0.4020 0.031 Uiso 1 1 calc R . .
H29B H 0.6653 0.6994 0.4277 0.031 Uiso 1 1 calc R . .
C30 C 0.5001(3) 0.6833(3) 0.3693(2) 0.0209(7) Uani 1 1 d . . .
H30A H 0.5575 0.6096 0.3542 0.025 Uiso 1 1 calc R . .
H30B H 0.4459 0.6727 0.4215 0.025 Uiso 1 1 calc R . .
C31 C 0.1504(3) 0.6914(3) 0.37962(19) 0.0181(6) Uani 1 1 d . . .
H31 H 0.0568 0.6987 0.3589 0.022 Uiso 1 1 calc R . .
C32 C 0.1229(4) 0.7961(3) 0.4195(2) 0.0212(7) Uani 1 1 d . . .
H32A H 0.2107 0.7915 0.4449 0.025 Uiso 1 1 calc R . .
H32B H 0.0957 0.8615 0.3762 0.025 Uiso 1 1 calc R . .
C33 C 0.0045(4) 0.8083(3) 0.4861(2) 0.0298(8) Uani 1 1 d . . .
H33A H -0.0105 0.8749 0.5122 0.036 Uiso 1 1 calc R . .
H33B H -0.0848 0.8183 0.4598 0.036 Uiso 1 1 calc R . .
C34 C 0.0402(5) 0.7083(3) 0.5523(2) 0.0368(9) Uani 1 1 d . . .
H34A H 0.1236 0.7030 0.5827 0.044 Uiso 1 1 calc R . .
H34B H -0.0405 0.7170 0.5928 0.044 Uiso 1 1 calc R . .
C35 C 0.0720(4) 0.6035(3) 0.5151(2) 0.0322(8) Uani 1 1 d . . .
H35A H -0.0152 0.6048 0.4909 0.039 Uiso 1 1 calc R . .
H35B H 0.1015 0.5395 0.5595 0.039 Uiso 1 1 calc R . .
C36 C 0.1898(4) 0.5899(3) 0.4471(2) 0.0236(7) Uani 1 1 d . . .
H36A H 0.2039 0.5230 0.4216 0.028 Uiso 1 1 calc R . .
H36B H 0.2799 0.5805 0.4723 0.028 Uiso 1 1 calc R . .
F1A F 0.197(2) 0.0245(6) 0.3419(5) 0.074(4) Uani 0.82(4) 1 d P A 1
F2A F 0.0407(8) 0.1263(8) 0.2453(13) 0.068(4) Uani 0.82(4) 1 d P A 1
F1B F 0.114(6) 0.054(4) 0.334(3) 0.057(15) Uani 0.18(4) 1 d P A 2
F2B F 0.076(5) 0.1452(19) 0.206(2) 0.048(8) Uani 0.18(4) 1 d P A 2
F3 F 0.1893(2) 0.19715(17) 0.29071(16) 0.0383(5) Uani 1 1 d . A .
F4 F 0.2781(3) 0.0534(2) 0.2173(2) 0.0694(9) Uani 1 1 d . A .
B1 B 0.1731(4) 0.1028(3) 0.2723(3) 0.0294(9) Uani 1 1 d . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 1.739(3) . ?
Ru1 N2 1.870(3) . ?
Ru1 Cl1 2.3738(7) . ?
Ru1 P1 2.4558(8) . ?
Ru1 P2 2.4792(8) . ?
P1 C13 1.844(3) . ?
P1 C1 1.847(3) . ?
P1 C7 1.850(3) . ?
P2 C25 1.847(3) . ?
P2 C19 1.851(3) . ?
P2 C31 1.862(3) . ?
O1 N1 1.162(3) . ?
O2 N2 1.158(3) . ?
C1 C2 1.530(4) . ?
C1 C6 1.542(4) . ?
C1 H1 1.0000 . ?
C2 C3 1.532(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.532(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.515(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.524(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C12 1.528(4) . ?
C7 C8 1.534(4) . ?
C7 H7 1.0000 . ?
C8 C9 1.527(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.517(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.518(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.537(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.459(5) . ?
C13 C14 1.529(5) . ?
C13 H13 1.0000 . ?
C14 C15 1.543(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.453(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.527(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.558(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.526(4) . ?
C19 C20 1.533(4) . ?
C19 H19 1.0000 . ?
C20 C21 1.531(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.514(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.525(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.525(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.530(4) . ?
C25 C26 1.535(4) . ?
C25 H25 1.0000 . ?
C26 C27 1.538(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.518(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.517(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.531(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.538(4) . ?
C31 C32 1.538(4) . ?
C31 H31 1.0000 . ?
C32 C33 1.528(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.512(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.510(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.538(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
F1A B1 1.376(7) . ?
F2A B1 1.357(7) . ?
F1B B1 1.33(3) . ?
F2B B1 1.43(2) . ?
F3 B1 1.389(4) . ?
F4 B1 1.369(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N2 103.64(12) . . ?
N1 Ru1 Cl1 154.52(9) . . ?
N2 Ru1 Cl1 101.80(8) . . ?
N1 Ru1 P1 92.69(8) . . ?
N2 Ru1 P1 99.06(8) . . ?
Cl1 Ru1 P1 81.97(3) . . ?
N1 Ru1 P2 92.11(8) . . ?
N2 Ru1 P2 95.06(8) . . ?
Cl1 Ru1 P2 86.98(3) . . ?
P1 Ru1 P2 163.58(3) . . ?
C13 P1 C1 103.68(14) . . ?
C13 P1 C7 108.20(16) . . ?
C1 P1 C7 107.82(13) . . ?
C13 P1 Ru1 113.60(12) . . ?
C1 P1 Ru1 108.93(10) . . ?
C7 P1 Ru1 113.97(9) . . ?
C25 P2 C19 107.04(13) . . ?
C25 P2 C31 107.69(14) . . ?
C19 P2 C31 105.73(14) . . ?
C25 P2 Ru1 110.38(10) . . ?
C19 P2 Ru1 111.02(9) . . ?
C31 P2 Ru1 114.60(10) . . ?
O1 N1 Ru1 179.9(3) . . ?
O2 N2 Ru1 136.5(2) . . ?
C2 C1 C6 109.8(2) . . ?
C2 C1 P1 116.2(2) . . ?
C6 C1 P1 110.0(2) . . ?
C2 C1 H1 106.8 . . ?
C6 C1 H1 106.8 . . ?
P1 C1 H1 106.8 . . ?
C1 C2 C3 109.5(3) . . ?
C1 C2 H2A 109.8 . . ?
C3 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
C3 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
C4 C3 C2 111.6(3) . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C5 C4 C3 110.6(3) . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C4 C5 C6 111.5(3) . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C5 C6 C1 111.1(2) . . ?
C5 C6 H6A 109.4 . . ?
C1 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C1 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C12 C7 C8 111.5(3) . . ?
C12 C7 P1 114.7(2) . . ?
C8 C7 P1 112.5(2) . . ?
C12 C7 H7 105.7 . . ?
C8 C7 H7 105.7 . . ?
P1 C7 H7 105.7 . . ?
C9 C8 C7 110.3(3) . . ?
C9 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C8 110.5(3) . . ?
C10 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 C11 109.9(3) . . ?
C9 C10 H10A 109.7 . . ?
C11 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
C11 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C10 C11 C12 111.7(3) . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C7 C12 C11 110.0(3) . . ?
C7 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
C7 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C18 C13 C14 111.5(3) . . ?
C18 C13 P1 119.7(3) . . ?
C14 C13 P1 111.6(2) . . ?
C18 C13 H13 104.1 . . ?
C14 C13 H13 104.1 . . ?
P1 C13 H13 104.1 . . ?
C13 C14 C15 110.2(3) . . ?
C13 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C14 111.9(5) . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 C17 111.5(4) . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C17 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 C18 111.1(4) . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C13 C18 C17 109.0(4) . . ?
C13 C18 H18A 109.9 . . ?
C17 C18 H18A 109.9 . . ?
C13 C18 H18B 109.9 . . ?
C17 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C24 C19 C20 111.1(2) . . ?
C24 C19 P2 114.8(2) . . ?
C20 C19 P2 112.2(2) . . ?
C24 C19 H19 106.0 . . ?
C20 C19 H19 106.0 . . ?
P2 C19 H19 106.0 . . ?
C21 C20 C19 110.1(2) . . ?
C21 C20 H20A 109.7 . . ?
C19 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C22 C21 C20 112.3(3) . . ?
C22 C21 H21A 109.1 . . ?
C20 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 C23 111.1(3) . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 111.1(3) . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 C19 109.7(3) . . ?
C23 C24 H24A 109.7 . . ?
C19 C24 H24A 109.7 . . ?
C23 C24 H24B 109.7 . . ?
C19 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C30 C25 C26 110.5(3) . . ?
C30 C25 P2 111.2(2) . . ?
C26 C25 P2 112.5(2) . . ?
C30 C25 H25 107.5 . . ?
C26 C25 H25 107.5 . . ?
P2 C25 H25 107.5 . . ?
C25 C26 C27 110.0(3) . . ?
C25 C26 H26A 109.7 . . ?
C27 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
C27 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C28 C27 C26 111.9(3) . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 C27 110.5(3) . . ?
C29 C28 H28A 109.6 . . ?
C27 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C28 C29 C30 110.3(3) . . ?
C28 C29 H29A 109.6 . . ?
C30 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
C30 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C25 C30 C29 111.0(3) . . ?
C25 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C25 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C36 C31 C32 109.7(3) . . ?
C36 C31 P2 115.4(2) . . ?
C32 C31 P2 113.9(2) . . ?
C36 C31 H31 105.6 . . ?
C32 C31 H31 105.6 . . ?
P2 C31 H31 105.6 . . ?
C33 C32 C31 110.2(3) . . ?
C33 C32 H32A 109.6 . . ?
C31 C32 H32A 109.6 . . ?
C33 C32 H32B 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C34 C33 C32 111.3(3) . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C35 C34 C33 111.5(3) . . ?
C35 C34 H34A 109.3 . . ?
C33 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 C36 111.6(3) . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 C31 110.5(3) . . ?
C35 C36 H36A 109.6 . . ?
C31 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
C31 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
F1B B1 F2A 77(2) . . ?
F1B B1 F4 127(2) . . ?
F2A B1 F4 113.3(8) . . ?
F1B B1 F1A 34(2) . . ?
F2A B1 F1A 109.6(4) . . ?
F4 B1 F1A 103.1(8) . . ?
F1B B1 F3 113.4(10) . . ?
F2A B1 F3 110.7(4) . . ?
F4 B1 F3 110.1(3) . . ?
F1A B1 F3 109.8(4) . . ?
F1B B1 F2B 107.7(15) . . ?
F2A B1 F2B 31.3(15) . . ?
F4 B1 F2B 90(2) . . ?
F1A B1 F2B 137.9(14) . . ?
F3 B1 F2B 102.6(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ru1 P1 C13 31.85(15) . . . . ?
N2 Ru1 P1 C13 -72.42(15) . . . . ?
Cl1 Ru1 P1 C13 -173.18(12) . . . . ?
P2 Ru1 P1 C13 138.68(14) . . . . ?
N1 Ru1 P1 C1 -83.15(13) . . . . ?
N2 Ru1 P1 C1 172.58(12) . . . . ?
Cl1 Ru1 P1 C1 71.82(10) . . . . ?
P2 Ru1 P1 C1 23.68(14) . . . . ?
N1 Ru1 P1 C7 156.42(14) . . . . ?
N2 Ru1 P1 C7 52.14(13) . . . . ?
Cl1 Ru1 P1 C7 -48.61(11) . . . . ?
P2 Ru1 P1 C7 -96.76(14) . . . . ?
N1 Ru1 P2 C25 67.48(13) . . . . ?
N2 Ru1 P2 C25 171.38(13) . . . . ?
Cl1 Ru1 P2 C25 -87.03(10) . . . . ?
P1 Ru1 P2 C25 -39.42(14) . . . . ?
N1 Ru1 P2 C19 -173.99(13) . . . . ?
N2 Ru1 P2 C19 -70.09(13) . . . . ?
Cl1 Ru1 P2 C19 31.50(10) . . . . ?
P1 Ru1 P2 C19 79.11(14) . . . . ?
N1 Ru1 P2 C31 -54.29(14) . . . . ?
N2 Ru1 P2 C31 49.61(14) . . . . ?
Cl1 Ru1 P2 C31 151.20(11) . . . . ?
P1 Ru1 P2 C31 -161.20(13) . . . . ?
N2 Ru1 N1 O1 107(100) . . . . ?
Cl1 Ru1 N1 O1 -70(100) . . . . ?
P1 Ru1 N1 O1 7(100) . . . . ?
P2 Ru1 N1 O1 -157(100) . . . . ?
N1 Ru1 N2 O2 2.3(3) . . . . ?
Cl1 Ru1 N2 O2 -179.1(3) . . . . ?
P1 Ru1 N2 O2 97.3(3) . . . . ?
P2 Ru1 N2 O2 -91.1(3) . . . . ?
C13 P1 C1 C2 143.4(3) . . . . ?
C7 P1 C1 C2 28.9(3) . . . . ?
Ru1 P1 C1 C2 -95.3(2) . . . . ?
C13 P1 C1 C6 -91.1(2) . . . . ?
C7 P1 C1 C6 154.3(2) . . . . ?
Ru1 P1 C1 C6 30.2(2) . . . . ?
C6 C1 C2 C3 58.0(3) . . . . ?
P1 C1 C2 C3 -176.4(2) . . . . ?
C1 C2 C3 C4 -58.0(4) . . . . ?
C2 C3 C4 C5 56.2(4) . . . . ?
C3 C4 C5 C6 -54.9(4) . . . . ?
C4 C5 C6 C1 56.2(3) . . . . ?
C2 C1 C6 C5 -57.7(3) . . . . ?
P1 C1 C6 C5 173.2(2) . . . . ?
C13 P1 C7 C12 87.2(3) . . . . ?
C1 P1 C7 C12 -161.2(2) . . . . ?
Ru1 P1 C7 C12 -40.2(3) . . . . ?
C13 P1 C7 C8 -41.7(3) . . . . ?
C1 P1 C7 C8 69.9(2) . . . . ?
Ru1 P1 C7 C8 -169.08(18) . . . . ?
C12 C7 C8 C9 56.3(3) . . . . ?
P1 C7 C8 C9 -173.2(2) . . . . ?
C7 C8 C9 C10 -58.2(4) . . . . ?
C8 C9 C10 C11 59.0(4) . . . . ?
C9 C10 C11 C12 -58.1(4) . . . . ?
C8 C7 C12 C11 -54.6(4) . . . . ?
P1 C7 C12 C11 176.0(3) . . . . ?
C10 C11 C12 C7 55.7(4) . . . . ?
C1 P1 C13 C18 39.9(4) . . . . ?
C7 P1 C13 C18 154.2(3) . . . . ?
Ru1 P1 C13 C18 -78.2(3) . . . . ?
C1 P1 C13 C14 172.7(3) . . . . ?
C7 P1 C13 C14 -73.0(3) . . . . ?
Ru1 P1 C13 C14 54.6(3) . . . . ?
C18 C13 C14 C15 -57.7(6) . . . . ?
P1 C13 C14 C15 165.5(4) . . . . ?
C13 C14 C15 C16 54.7(6) . . . . ?
C14 C15 C16 C17 -54.3(6) . . . . ?
C15 C16 C17 C18 55.5(6) . . . . ?
C14 C13 C18 C17 58.7(5) . . . . ?
P1 C13 C18 C17 -168.4(3) . . . . ?
C16 C17 C18 C13 -57.3(6) . . . . ?
C25 P2 C19 C24 -53.1(3) . . . . ?
C31 P2 C19 C24 61.5(2) . . . . ?
Ru1 P2 C19 C24 -173.62(19) . . . . ?
C25 P2 C19 C20 178.8(2) . . . . ?
C31 P2 C19 C20 -66.6(2) . . . . ?
Ru1 P2 C19 C20 58.3(2) . . . . ?
C24 C19 C20 C21 56.4(3) . . . . ?
P2 C19 C20 C21 -173.5(2) . . . . ?
C19 C20 C21 C22 -54.5(4) . . . . ?
C20 C21 C22 C23 54.5(4) . . . . ?
C21 C22 C23 C24 -56.0(4) . . . . ?
C22 C23 C24 C19 57.8(4) . . . . ?
C20 C19 C24 C23 -58.4(3) . . . . ?
P2 C19 C24 C23 173.0(2) . . . . ?
C19 P2 C25 C30 -177.3(2) . . . . ?
C31 P2 C25 C30 69.4(2) . . . . ?
Ru1 P2 C25 C30 -56.3(2) . . . . ?
C19 P2 C25 C26 -52.8(3) . . . . ?
C31 P2 C25 C26 -166.1(2) . . . . ?
Ru1 P2 C25 C26 68.1(2) . . . . ?
C30 C25 C26 C27 -55.5(3) . . . . ?
P2 C25 C26 C27 179.6(2) . . . . ?
C25 C26 C27 C28 55.9(4) . . . . ?
C26 C27 C28 C29 -57.0(4) . . . . ?
C27 C28 C29 C30 57.4(4) . . . . ?
C26 C25 C30 C29 57.4(3) . . . . ?
P2 C25 C30 C29 -177.1(2) . . . . ?
C28 C29 C30 C25 -58.1(4) . . . . ?
C25 P2 C31 C36 -97.8(3) . . . . ?
C19 P2 C31 C36 148.1(2) . . . . ?
Ru1 P2 C31 C36 25.5(3) . . . . ?
C25 P2 C31 C32 30.5(3) . . . . ?
C19 P2 C31 C32 -83.7(2) . . . . ?
Ru1 P2 C31 C32 153.72(19) . . . . ?
C36 C31 C32 C33 -58.1(3) . . . . ?
P2 C31 C32 C33 170.7(2) . . . . ?
C31 C32 C33 C34 57.6(4) . . . . ?
C32 C33 C34 C35 -56.0(5) . . . . ?
C33 C34 C35 C36 54.9(5) . . . . ?
C34 C35 C36 C31 -55.8(4) . . . . ?
C32 C31 C36 C35 57.1(4) . . . . ?
P2 C31 C36 C35 -172.6(2) . . . . ?


_audit_block_code                Ru_Cl_(NO)2_(PCy3)2_BF4_qv027_gallien
_audit_creation_method           'form98_non/compatible with shelxl97-2'

_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H66 Cl N2 O2 P2 Ru, B F4'
_chemical_formula_sum            'C36 H66 B Cl F4 N2 O2 P2 Ru'
_chemical_formula_weight         844.18 #?# (Cohen, 1996)
_chemical_melting_point          ? #?# in K!

_cell_formula_units_Z            2 #?# adjust to _chemical_formula_[]

_exptl_crystal_density_diffrn    1.408
_exptl_crystal_F_000             888 #?# check!
_database_code_depnum_ccdc_archive 'CCDC 985288'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_rv021

_audit_update_record             
;
21-January-2013
;
_chemical_name_common            '[RuCl(NO)2(PCyp3)2]BF4'
_chemical_compound_source        ?

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.291 #?# in millimeters
_exptl_crystal_size_mid          0.101 #?# in millimeters
_exptl_crystal_size_min          0.050 #?# in millimeters
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_meas      ?
_exptl_special_details           ?
_audit_creation_date             ? #?# style: 18-Aug-1998

_diffrn_ambient_temperature      100(2) #?# in K
_diffrn_source_type              'Bruker TXS'
_diffrn_source_power             2.5 #?# in kW
_diffrn_source_voltage           50 #?# in kV
_diffrn_source_current           50 #?# in mA
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_collimation    0.8_mm
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8Venture'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_detector_area_resol_mean 10.4167

_diffrn_special_details          ?
# 'no? crystal decay in terms of mean intensity per image'
#?# Source instability, crystal motion, degradation, formation of ice
_diffrn_orient_matrix_type       ?
_diffrn_orient_matrix_UB_11      ?
_diffrn_orient_matrix_UB_12      ?
_diffrn_orient_matrix_UB_13      ?
_diffrn_orient_matrix_UB_21      ?
_diffrn_orient_matrix_UB_22      ?
_diffrn_orient_matrix_UB_23      ?
_diffrn_orient_matrix_UB_31      ?
_diffrn_orient_matrix_UB_32      ?
_diffrn_orient_matrix_UB_33      ?


_cell_length_a                   14.3483(8)
_cell_length_b                   12.5016(7)
_cell_length_c                   19.4893(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.688(2)
_cell_angle_gamma                90.00
_cell_volume                     3348.7(3)
_cell_measurement_temperature    100(2) #?# in K
_cell_measurement_reflns_used    142
_cell_measurement_theta_min      2.9852
_cell_measurement_theta_max      23.7661
_cell_special_details            ?

_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0690
_exptl_absorpt_correction_T_max  0.7216
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'

_diffrn_reflns_number            130884 #xl
_diffrn_reflns_av_R_equivalents  0.0634 #xl
_diffrn_reflns_av_sigmaI/netI    0.0305 #xl
_diffrn_reflns_limit_h_min       -19 #xl
_diffrn_reflns_limit_h_max       19 #xl
_diffrn_reflns_limit_k_min       -17 #xl
_diffrn_reflns_limit_k_max       16 #xl
_diffrn_reflns_limit_l_min       -26 #xl
_diffrn_reflns_limit_l_max       26 #xl
_diffrn_reflns_theta_min         2.96 #xl
_diffrn_reflns_theta_max         29.16 #xl
_diffrn_measured_fraction_theta_max 0.996 #xl
_diffrn_reflns_theta_full        29.16 #xl
_diffrn_measured_fraction_theta_full 0.996 #xl

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  ?
_symmetry_Int_Tables_number      14

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_reflns_number_total             9061 #xl
_reflns_number_gt                7470 #xl
_reflns_threshold_expression     >2sigma(I) #xl
_reflns_special_details          ?
#?# "A description of reflection data not covered by the other data
#?# names. It should include details of the Friedel pairs."

_refine_ls_structure_factor_coef Fsqd #xl
_refine_ls_matrix_type           full #xl
_refine_ls_weighting_scheme      calc #xl
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0451P)²+8.2946P] where P=(Fo²+2Fc²)/3' #xl
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none #xl
_refine_ls_extinction_coef       ? #xl
_refine_ls_abs_structure_details ? #xl
_refine_ls_abs_structure_Flack   ? #xl
_refine_ls_number_reflns         9061 #xl
_refine_ls_number_parameters     398 #xl
_refine_ls_number_restraints     0 #xl
_refine_ls_R_factor_all          0.0567 #xl
_refine_ls_R_factor_gt           0.0415 #xl
_refine_ls_wR_factor_ref         0.1059 #xl
_refine_ls_wR_factor_gt          0.0985 #xl
_refine_ls_goodness_of_fit_ref   1.052 #xl
_refine_ls_restrained_S_all      1.052 #xl
_refine_ls_shift/su_max          0.001 #xl
_refine_ls_shift/su_mean         0.000 #xl
_refine_diff_density_max         2.368 #xl
_refine_diff_density_min         -0.937 #xl
_refine_diff_density_rms         0.128 #xl


_computing_data_collection       'Bruker Instrument Service v3.0.25'
_computing_cell_refinement       'APEX2 v2012.10-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'


_computing_structure_refinement  
;
Sheldrick, G. M. (2008).
Acta Cryst. A64, 112--122.
;

_computing_molecular_graphics    ?


_computing_publication_material  ?


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 0.273809(14) 0.104943(15) 0.066970(10) 0.01175(6) Uani 1 1 d . . .
Cl1 Cl 0.09956(4) 0.13185(5) 0.02899(4) 0.01948(13) Uani 1 1 d . . .
P1 P 0.23896(5) -0.08699(5) 0.06348(4) 0.01362(13) Uani 1 1 d . . .
P2 P 0.26893(5) 0.30010(5) 0.05690(3) 0.01365(13) Uani 1 1 d . . .
O1 O 0.41081(16) 0.06708(17) -0.01554(12) 0.0266(5) Uani 1 1 d . . .
O2 O 0.38580(18) 0.09151(18) 0.21708(11) 0.0324(5) Uani 1 1 d . . .
N1 N 0.34947(17) 0.08458(17) 0.01032(13) 0.0185(5) Uani 1 1 d . . .
N2 N 0.33085(18) 0.10086(18) 0.16114(13) 0.0197(5) Uani 1 1 d . . .
C1 C 0.34623(19) -0.1575(2) 0.11899(16) 0.0212(6) Uani 1 1 d . . .
H1 H 0.3548 -0.1333 0.1693 0.025 Uiso 1 1 calc R . .
C2 C 0.4405(2) -0.1289(2) 0.10163(18) 0.0260(6) Uani 1 1 d . . .
H2A H 0.4311 -0.1294 0.0493 0.031 Uiso 1 1 calc R . .
H2B H 0.4645 -0.0576 0.1209 0.031 Uiso 1 1 calc R . .
C3 C 0.5104(2) -0.2169(3) 0.13875(16) 0.0253(6) Uani 1 1 d . . .
H3A H 0.5412 -0.1989 0.1897 0.030 Uiso 1 1 calc R . .
H3B H 0.5619 -0.2279 0.1149 0.030 Uiso 1 1 calc R . .
C4 C 0.4469(3) -0.3164(3) 0.1320(3) 0.0442(10) Uani 1 1 d . . .
H4A H 0.4517 -0.3605 0.0910 0.053 Uiso 1 1 calc R . .
H4B H 0.4683 -0.3600 0.1762 0.053 Uiso 1 1 calc R . .
C5 C 0.3454(3) -0.2802(3) 0.1207(3) 0.0639(16) Uani 1 1 d . . .
H5A H 0.3204 -0.3058 0.1602 0.077 Uiso 1 1 calc R . .
H5B H 0.3031 -0.3087 0.0750 0.077 Uiso 1 1 calc R . .
C6 C 0.2113(2) -0.1337(2) -0.02929(15) 0.0187(5) Uani 1 1 d . . .
H6 H 0.2715 -0.1224 -0.0444 0.022 Uiso 1 1 calc R . .
C7 C 0.1821(2) -0.2529(2) -0.04476(17) 0.0268(6) Uani 1 1 d . . .
H7A H 0.2339 -0.2925 -0.0583 0.032 Uiso 1 1 calc R . .
H7B H 0.1713 -0.2871 -0.0019 0.032 Uiso 1 1 calc R . .
C8 C 0.0878(3) -0.2527(3) -0.1069(2) 0.0516(11) Uani 1 1 d . . .
H8A H 0.0867 -0.3135 -0.1396 0.062 Uiso 1 1 calc R . .
H8B H 0.0302 -0.2574 -0.0887 0.062 Uiso 1 1 calc R . .
C9 C 0.0892(2) -0.1472(3) -0.14463(16) 0.0287(7) Uani 1 1 d . . .
H9A H 0.0230 -0.1262 -0.1734 0.034 Uiso 1 1 calc R . .
H9B H 0.1322 -0.1507 -0.1762 0.034 Uiso 1 1 calc R . .
C10 C 0.1295(2) -0.0693(2) -0.08208(15) 0.0222(6) Uani 1 1 d . . .
H10A H 0.0784 -0.0487 -0.0596 0.027 Uiso 1 1 calc R . .
H10B H 0.1557 -0.0039 -0.0985 0.027 Uiso 1 1 calc R . .
C11 C 0.13678(19) -0.1118(2) 0.10002(14) 0.0173(5) Uani 1 1 d . . .
H11 H 0.0787 -0.0760 0.0670 0.021 Uiso 1 1 calc R . .
C12 C 0.1061(2) -0.2279(2) 0.10989(17) 0.0238(6) Uani 1 1 d . . .
H12A H 0.0698 -0.2603 0.0636 0.029 Uiso 1 1 calc R . .
H12B H 0.1631 -0.2732 0.1330 0.029 Uiso 1 1 calc R . .
C13 C 0.0411(3) -0.2118(3) 0.15868(19) 0.0358(8) Uani 1 1 d . . .
H13A H -0.0252 -0.1903 0.1304 0.043 Uiso 1 1 calc R . .
H13B H 0.0366 -0.2786 0.1848 0.043 Uiso 1 1 calc R . .
C14 C 0.0878(3) -0.1257(3) 0.2096(2) 0.0490(11) Uani 1 1 d . . .
H14A H 0.1277 -0.1571 0.2552 0.059 Uiso 1 1 calc R . .
H14B H 0.0375 -0.0793 0.2199 0.059 Uiso 1 1 calc R . .
C15 C 0.1520(2) -0.0604(3) 0.17455(15) 0.0234(6) Uani 1 1 d . . .
H15A H 0.2211 -0.0647 0.2031 0.028 Uiso 1 1 calc R . .
H15B H 0.1318 0.0156 0.1699 0.028 Uiso 1 1 calc R . .
C16 C 0.1936(2) 0.3573(2) 0.10945(16) 0.0256(6) Uani 1 1 d . . .
H16 H 0.1246 0.3435 0.0813 0.031 Uiso 1 1 calc R . .
C17 C 0.2062(2) 0.3066(2) 0.18377(16) 0.0249(6) Uani 1 1 d . . .
H17A H 0.1781 0.2337 0.1791 0.030 Uiso 1 1 calc R . .
H17B H 0.2758 0.3026 0.2113 0.030 Uiso 1 1 calc R . .
C18 C 0.1506(3) 0.3824(2) 0.22025(17) 0.0285(7) Uani 1 1 d . . .
H18A H 0.0876 0.3505 0.2206 0.034 Uiso 1 1 calc R . .
H18B H 0.1892 0.3969 0.2703 0.034 Uiso 1 1 calc R . .
C19 C 0.1343(3) 0.4860(3) 0.17592(19) 0.0381(8) Uani 1 1 d . . .
H19A H 0.1532 0.5492 0.2075 0.046 Uiso 1 1 calc R . .
H19B H 0.0651 0.4932 0.1479 0.046 Uiso 1 1 calc R . .
C20 C 0.2000(3) 0.4756(3) 0.12530(18) 0.0313(7) Uani 1 1 d . . .
H20A H 0.1744 0.5184 0.0811 0.038 Uiso 1 1 calc R . .
H20B H 0.2677 0.4978 0.1495 0.038 Uiso 1 1 calc R . .
C21 C 0.20544(19) 0.3391(2) -0.03576(14) 0.0166(5) Uani 1 1 d . . .
H21 H 0.1353 0.3207 -0.0439 0.020 Uiso 1 1 calc R . .
C22 C 0.2393(2) 0.2794(2) -0.09402(15) 0.0207(5) Uani 1 1 d . . .
H22A H 0.3060 0.2509 -0.0739 0.025 Uiso 1 1 calc R . .
H22B H 0.1950 0.2193 -0.1141 0.025 Uiso 1 1 calc R . .
C23 C 0.2368(4) 0.3635(3) -0.1518(2) 0.0551(13) Uani 1 1 d . . .
H23A H 0.3038 0.3819 -0.1521 0.066 Uiso 1 1 calc R . .
H23B H 0.2011 0.3355 -0.1996 0.066 Uiso 1 1 calc R . .
C24 C 0.1872(3) 0.4592(3) -0.13457(17) 0.0352(8) Uani 1 1 d . . .
H24A H 0.1161 0.4550 -0.1577 0.042 Uiso 1 1 calc R . .
H24B H 0.2125 0.5251 -0.1510 0.042 Uiso 1 1 calc R . .
C25 C 0.2092(3) 0.4586(2) -0.05411(16) 0.0262(6) Uani 1 1 d . . .
H25A H 0.1599 0.4999 -0.0387 0.031 Uiso 1 1 calc R . .
H25B H 0.2744 0.4891 -0.0310 0.031 Uiso 1 1 calc R . .
C26 C 0.3866(2) 0.3683(2) 0.08210(14) 0.0185(5) Uani 1 1 d . . .
H26 H 0.3740 0.4469 0.0760 0.022 Uiso 1 1 calc R . .
C27 C 0.4493(2) 0.3492(2) 0.15956(15) 0.0254(6) Uani 1 1 d . . .
H27A H 0.4246 0.3910 0.1938 0.030 Uiso 1 1 calc R . .
H27B H 0.4502 0.2724 0.1723 0.030 Uiso 1 1 calc R . .
C28 C 0.5510(2) 0.3875(2) 0.15970(17) 0.0276(6) Uani 1 1 d . . .
H28A H 0.5628 0.4611 0.1790 0.033 Uiso 1 1 calc R . .
H28B H 0.6016 0.3398 0.1896 0.033 Uiso 1 1 calc R . .
C29 C 0.5536(2) 0.3847(3) 0.08159(19) 0.0334(7) Uani 1 1 d . . .
H29A H 0.5618 0.4578 0.0646 0.040 Uiso 1 1 calc R . .
H29B H 0.6082 0.3397 0.0769 0.040 Uiso 1 1 calc R . .
C30 C 0.4560(2) 0.3373(2) 0.03819(16) 0.0221(6) Uani 1 1 d . . .
H30A H 0.4603 0.2586 0.0342 0.027 Uiso 1 1 calc R . .
H30B H 0.4344 0.3686 -0.0105 0.027 Uiso 1 1 calc R . .
F1 F 0.6945(2) 0.0206(3) 0.15181(15) 0.0705(8) Uani 1 1 d . A .
F2 F 0.6083(2) 0.0328(3) 0.22724(16) 0.0909(12) Uani 1 1 d . A .
F3A F 0.584(3) 0.1308(19) 0.1126(10) 0.092(9) Uani 0.37(4) 1 d P A 1
F3B F 0.5562(6) 0.1254(8) 0.1325(11) 0.069(4) Uani 0.63(4) 1 d P A 2
F4 F 0.6996(2) 0.1727(2) 0.2137(2) 0.0826(11) Uani 1 1 d . A .
B1 B 0.6405(3) 0.0904(3) 0.1788(2) 0.0352(8) Uani 1 1 d . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 1.775(2) . ?
Ru1 N2 1.783(2) . ?
Ru1 Cl1 2.4185(7) . ?
Ru1 P2 2.4470(7) . ?
Ru1 P1 2.4480(7) . ?
P1 C11 1.831(3) . ?
P1 C6 1.832(3) . ?
P1 C1 1.833(3) . ?
P2 C26 1.828(3) . ?
P2 C16 1.835(3) . ?
P2 C21 1.840(3) . ?
O1 N1 1.154(3) . ?
O2 N2 1.153(3) . ?
C1 C2 1.528(4) . ?
C1 C5 1.535(5) . ?
C1 H1 1.0000 . ?
C2 C3 1.524(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.524(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.479(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C10 1.546(4) . ?
C6 C7 1.554(4) . ?
C6 H6 1.0000 . ?
C7 C8 1.534(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.513(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.538(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.545(4) . ?
C11 C15 1.545(4) . ?
C11 H11 1.0000 . ?
C12 C13 1.524(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.487(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.530(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C20 1.508(4) . ?
C16 C17 1.544(4) . ?
C16 H16 1.0000 . ?
C17 C18 1.538(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.537(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.553(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C25 1.541(4) . ?
C21 C22 1.549(4) . ?
C21 H21 1.0000 . ?
C22 C23 1.533(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.480(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.508(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C30 1.537(4) . ?
C26 C27 1.538(4) . ?
C26 H26 1.0000 . ?
C27 C28 1.536(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.534(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.533(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
F1 B1 1.369(5) . ?
F2 B1 1.369(5) . ?
F3A B1 1.405(17) . ?
F3B B1 1.357(11) . ?
F4 B1 1.382(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N2 117.02(11) . . ?
N1 Ru1 Cl1 126.35(8) . . ?
N2 Ru1 Cl1 116.60(8) . . ?
N1 Ru1 P2 95.83(7) . . ?
N2 Ru1 P2 96.04(7) . . ?
Cl1 Ru1 P2 80.42(2) . . ?
N1 Ru1 P1 89.93(7) . . ?
N2 Ru1 P1 91.74(7) . . ?
Cl1 Ru1 P1 86.72(2) . . ?
P2 Ru1 P1 166.94(2) . . ?
C11 P1 C6 111.06(13) . . ?
C11 P1 C1 108.63(12) . . ?
C6 P1 C1 109.68(13) . . ?
C11 P1 Ru1 109.59(9) . . ?
C6 P1 Ru1 108.92(9) . . ?
C1 P1 Ru1 108.94(10) . . ?
C26 P2 C16 108.37(14) . . ?
C26 P2 C21 107.40(12) . . ?
C16 P2 C21 103.86(13) . . ?
C26 P2 Ru1 116.13(9) . . ?
C16 P2 Ru1 110.61(10) . . ?
C21 P2 Ru1 109.74(9) . . ?
O1 N1 Ru1 168.1(2) . . ?
O2 N2 Ru1 164.4(2) . . ?
C2 C1 C5 104.6(3) . . ?
C2 C1 P1 113.8(2) . . ?
C5 C1 P1 118.9(2) . . ?
C2 C1 H1 106.2 . . ?
C5 C1 H1 106.2 . . ?
P1 C1 H1 106.2 . . ?
C3 C2 C1 103.3(2) . . ?
C3 C2 H2A 111.1 . . ?
C1 C2 H2A 111.1 . . ?
C3 C2 H2B 111.1 . . ?
C1 C2 H2B 111.1 . . ?
H2A C2 H2B 109.1 . . ?
C2 C3 C4 104.6(3) . . ?
C2 C3 H3A 110.8 . . ?
C4 C3 H3A 110.8 . . ?
C2 C3 H3B 110.8 . . ?
C4 C3 H3B 110.8 . . ?
H3A C3 H3B 108.9 . . ?
C5 C4 C3 107.6(3) . . ?
C5 C4 H4A 110.2 . . ?
C3 C4 H4A 110.2 . . ?
C5 C4 H4B 110.2 . . ?
C3 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
C4 C5 C1 107.2(3) . . ?
C4 C5 H5A 110.3 . . ?
C1 C5 H5A 110.3 . . ?
C4 C5 H5B 110.3 . . ?
C1 C5 H5B 110.3 . . ?
H5A C5 H5B 108.5 . . ?
C10 C6 C7 105.0(2) . . ?
C10 C6 P1 113.53(19) . . ?
C7 C6 P1 117.8(2) . . ?
C10 C6 H6 106.6 . . ?
C7 C6 H6 106.6 . . ?
P1 C6 H6 106.6 . . ?
C8 C7 C6 106.2(3) . . ?
C8 C7 H7A 110.5 . . ?
C6 C7 H7A 110.5 . . ?
C8 C7 H7B 110.5 . . ?
C6 C7 H7B 110.5 . . ?
H7A C7 H7B 108.7 . . ?
C9 C8 C7 104.7(3) . . ?
C9 C8 H8A 110.8 . . ?
C7 C8 H8A 110.8 . . ?
C9 C8 H8B 110.8 . . ?
C7 C8 H8B 110.8 . . ?
H8A C8 H8B 108.9 . . ?
C8 C9 C10 102.8(3) . . ?
C8 C9 H9A 111.2 . . ?
C10 C9 H9A 111.2 . . ?
C8 C9 H9B 111.2 . . ?
C10 C9 H9B 111.2 . . ?
H9A C9 H9B 109.1 . . ?
C9 C10 C6 103.8(2) . . ?
C9 C10 H10A 111.0 . . ?
C6 C10 H10A 111.0 . . ?
C9 C10 H10B 111.0 . . ?
C6 C10 H10B 111.0 . . ?
H10A C10 H10B 109.0 . . ?
C12 C11 C15 104.0(2) . . ?
C12 C11 P1 119.7(2) . . ?
C15 C11 P1 112.50(18) . . ?
C12 C11 H11 106.6 . . ?
C15 C11 H11 106.6 . . ?
P1 C11 H11 106.6 . . ?
C13 C12 C11 101.6(2) . . ?
C13 C12 H12A 111.5 . . ?
C11 C12 H12A 111.5 . . ?
C13 C12 H12B 111.5 . . ?
C11 C12 H12B 111.5 . . ?
H12A C12 H12B 109.3 . . ?
C14 C13 C12 105.8(3) . . ?
C14 C13 H13A 110.6 . . ?
C12 C13 H13A 110.6 . . ?
C14 C13 H13B 110.6 . . ?
C12 C13 H13B 110.6 . . ?
H13A C13 H13B 108.7 . . ?
C13 C14 C15 107.6(3) . . ?
C13 C14 H14A 110.2 . . ?
C15 C14 H14A 110.2 . . ?
C13 C14 H14B 110.2 . . ?
C15 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
C14 C15 C11 104.9(2) . . ?
C14 C15 H15A 110.8 . . ?
C11 C15 H15A 110.8 . . ?
C14 C15 H15B 110.8 . . ?
C11 C15 H15B 110.8 . . ?
H15A C15 H15B 108.8 . . ?
C20 C16 C17 103.1(2) . . ?
C20 C16 P2 119.1(2) . . ?
C17 C16 P2 115.7(2) . . ?
C20 C16 H16 106.0 . . ?
C17 C16 H16 106.0 . . ?
P2 C16 H16 106.0 . . ?
C18 C17 C16 104.1(2) . . ?
C18 C17 H17A 110.9 . . ?
C16 C17 H17A 110.9 . . ?
C18 C17 H17B 110.9 . . ?
C16 C17 H17B 110.9 . . ?
H17A C17 H17B 109.0 . . ?
C19 C18 C17 105.9(2) . . ?
C19 C18 H18A 110.5 . . ?
C17 C18 H18A 110.5 . . ?
C19 C18 H18B 110.5 . . ?
C17 C18 H18B 110.5 . . ?
H18A C18 H18B 108.7 . . ?
C18 C19 C20 105.3(3) . . ?
C18 C19 H19A 110.7 . . ?
C20 C19 H19A 110.7 . . ?
C18 C19 H19B 110.7 . . ?
C20 C19 H19B 110.7 . . ?
H19A C19 H19B 108.8 . . ?
C16 C20 C19 101.5(3) . . ?
C16 C20 H20A 111.5 . . ?
C19 C20 H20A 111.5 . . ?
C16 C20 H20B 111.5 . . ?
C19 C20 H20B 111.5 . . ?
H20A C20 H20B 109.3 . . ?
C25 C21 C22 105.0(2) . . ?
C25 C21 P2 116.4(2) . . ?
C22 C21 P2 114.87(18) . . ?
C25 C21 H21 106.7 . . ?
C22 C21 H21 106.7 . . ?
P2 C21 H21 106.7 . . ?
C23 C22 C21 105.1(2) . . ?
C23 C22 H22A 110.7 . . ?
C21 C22 H22A 110.7 . . ?
C23 C22 H22B 110.7 . . ?
C21 C22 H22B 110.7 . . ?
H22A C22 H22B 108.8 . . ?
C24 C23 C22 107.4(3) . . ?
C24 C23 H23A 110.2 . . ?
C22 C23 H23A 110.2 . . ?
C24 C23 H23B 110.2 . . ?
C22 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
C23 C24 C25 105.1(3) . . ?
C23 C24 H24A 110.7 . . ?
C25 C24 H24A 110.7 . . ?
C23 C24 H24B 110.7 . . ?
C25 C24 H24B 110.7 . . ?
H24A C24 H24B 108.8 . . ?
C24 C25 C21 103.6(2) . . ?
C24 C25 H25A 111.0 . . ?
C21 C25 H25A 111.0 . . ?
C24 C25 H25B 111.0 . . ?
C21 C25 H25B 111.0 . . ?
H25A C25 H25B 109.0 . . ?
C30 C26 C27 102.6(2) . . ?
C30 C26 P2 115.39(19) . . ?
C27 C26 P2 115.21(19) . . ?
C30 C26 H26 107.7 . . ?
C27 C26 H26 107.7 . . ?
P2 C26 H26 107.7 . . ?
C28 C27 C26 103.9(2) . . ?
C28 C27 H27A 111.0 . . ?
C26 C27 H27A 111.0 . . ?
C28 C27 H27B 111.0 . . ?
C26 C27 H27B 111.0 . . ?
H27A C27 H27B 109.0 . . ?
C29 C28 C27 106.6(2) . . ?
C29 C28 H28A 110.4 . . ?
C27 C28 H28A 110.4 . . ?
C29 C28 H28B 110.4 . . ?
C27 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?
C30 C29 C28 106.1(3) . . ?
C30 C29 H29A 110.5 . . ?
C28 C29 H29A 110.5 . . ?
C30 C29 H29B 110.5 . . ?
C28 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
C29 C30 C26 103.3(2) . . ?
C29 C30 H30A 111.1 . . ?
C26 C30 H30A 111.1 . . ?
C29 C30 H30B 111.1 . . ?
C26 C30 H30B 111.1 . . ?
H30A C30 H30B 109.1 . . ?
F3B B1 F1 116.4(9) . . ?
F3B B1 F2 102.4(8) . . ?
F1 B1 F2 105.7(4) . . ?
F3B B1 F4 113.0(6) . . ?
F1 B1 F4 109.2(3) . . ?
F2 B1 F4 109.5(4) . . ?
F3B B1 F3A 26.4(15) . . ?
F1 B1 F3A 96.8(13) . . ?
F2 B1 F3A 127(2) . . ?
F4 B1 F3A 107.2(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ru1 P1 C11 -167.31(12) . . . . ?
N2 Ru1 P1 C11 75.66(12) . . . . ?
Cl1 Ru1 P1 C11 -40.89(9) . . . . ?
P2 Ru1 P1 C11 -50.95(15) . . . . ?
N1 Ru1 P1 C6 -45.64(12) . . . . ?
N2 Ru1 P1 C6 -162.67(12) . . . . ?
Cl1 Ru1 P1 C6 80.79(10) . . . . ?
P2 Ru1 P1 C6 70.72(14) . . . . ?
N1 Ru1 P1 C1 73.96(13) . . . . ?
N2 Ru1 P1 C1 -43.06(13) . . . . ?
Cl1 Ru1 P1 C1 -159.61(10) . . . . ?
P2 Ru1 P1 C1 -169.68(13) . . . . ?
N1 Ru1 P2 C26 -56.47(13) . . . . ?
N2 Ru1 P2 C26 61.56(13) . . . . ?
Cl1 Ru1 P2 C26 177.59(10) . . . . ?
P1 Ru1 P2 C26 -172.22(13) . . . . ?
N1 Ru1 P2 C16 179.52(14) . . . . ?
N2 Ru1 P2 C16 -62.45(14) . . . . ?
Cl1 Ru1 P2 C16 53.58(12) . . . . ?
P1 Ru1 P2 C16 63.77(16) . . . . ?
N1 Ru1 P2 C21 65.52(12) . . . . ?
N2 Ru1 P2 C21 -176.45(12) . . . . ?
Cl1 Ru1 P2 C21 -60.42(9) . . . . ?
P1 Ru1 P2 C21 -50.23(14) . . . . ?
N2 Ru1 N1 O1 7.8(10) . . . . ?
Cl1 Ru1 N1 O1 -170.0(10) . . . . ?
P2 Ru1 N1 O1 107.7(10) . . . . ?
P1 Ru1 N1 O1 -84.1(10) . . . . ?
N1 Ru1 N2 O2 -5.8(8) . . . . ?
Cl1 Ru1 N2 O2 172.2(8) . . . . ?
P2 Ru1 N2 O2 -105.5(8) . . . . ?
P1 Ru1 N2 O2 85.0(8) . . . . ?
C11 P1 C1 C2 -170.6(2) . . . . ?
C6 P1 C1 C2 67.8(3) . . . . ?
Ru1 P1 C1 C2 -51.3(2) . . . . ?
C11 P1 C1 C5 65.5(4) . . . . ?
C6 P1 C1 C5 -56.1(4) . . . . ?
Ru1 P1 C1 C5 -175.2(3) . . . . ?
C5 C1 C2 C3 -33.9(4) . . . . ?
P1 C1 C2 C3 -165.2(2) . . . . ?
C1 C2 C3 C4 34.6(3) . . . . ?
C2 C3 C4 C5 -22.4(4) . . . . ?
C3 C4 C5 C1 1.1(5) . . . . ?
C2 C1 C5 C4 20.5(5) . . . . ?
P1 C1 C5 C4 148.8(3) . . . . ?
C11 P1 C6 C10 66.9(2) . . . . ?
C1 P1 C6 C10 -173.0(2) . . . . ?
Ru1 P1 C6 C10 -53.9(2) . . . . ?
C11 P1 C6 C7 -56.4(2) . . . . ?
C1 P1 C6 C7 63.6(2) . . . . ?
Ru1 P1 C6 C7 -177.22(19) . . . . ?
C10 C6 C7 C8 2.0(3) . . . . ?
P1 C6 C7 C8 129.5(3) . . . . ?
C6 C7 C8 C9 23.4(4) . . . . ?
C7 C8 C9 C10 -39.7(4) . . . . ?
C8 C9 C10 C6 40.9(3) . . . . ?
C7 C6 C10 C9 -26.1(3) . . . . ?
P1 C6 C10 C9 -156.2(2) . . . . ?
C6 P1 C11 C12 64.9(2) . . . . ?
C1 P1 C11 C12 -55.8(3) . . . . ?
Ru1 P1 C11 C12 -174.69(19) . . . . ?
C6 P1 C11 C15 -172.50(19) . . . . ?
C1 P1 C11 C15 66.8(2) . . . . ?
Ru1 P1 C11 C15 -52.1(2) . . . . ?
C15 C11 C12 C13 38.6(3) . . . . ?
P1 C11 C12 C13 165.2(2) . . . . ?
C11 C12 C13 C14 -38.0(4) . . . . ?
C12 C13 C14 C15 22.9(4) . . . . ?
C13 C14 C15 C11 1.8(4) . . . . ?
C12 C11 C15 C14 -25.2(3) . . . . ?
P1 C11 C15 C14 -156.3(3) . . . . ?
C26 P2 C16 C20 37.0(3) . . . . ?
C21 P2 C16 C20 -77.0(3) . . . . ?
Ru1 P2 C16 C20 165.3(2) . . . . ?
C26 P2 C16 C17 -86.8(3) . . . . ?
C21 P2 C16 C17 159.2(2) . . . . ?
Ru1 P2 C16 C17 41.6(3) . . . . ?
C20 C16 C17 C18 37.9(3) . . . . ?
P2 C16 C17 C18 169.7(2) . . . . ?
C16 C17 C18 C19 -15.5(4) . . . . ?
C17 C18 C19 C20 -11.8(4) . . . . ?
C17 C16 C20 C19 -44.7(3) . . . . ?
P2 C16 C20 C19 -174.5(2) . . . . ?
C18 C19 C20 C16 35.1(4) . . . . ?
C26 P2 C21 C25 -44.1(2) . . . . ?
C16 P2 C21 C25 70.5(2) . . . . ?
Ru1 P2 C21 C25 -171.18(18) . . . . ?
C26 P2 C21 C22 79.1(2) . . . . ?
C16 P2 C21 C22 -166.3(2) . . . . ?
Ru1 P2 C21 C22 -48.0(2) . . . . ?
C25 C21 C22 C23 -13.2(4) . . . . ?
P2 C21 C22 C23 -142.3(3) . . . . ?
C21 C22 C23 C24 -10.0(5) . . . . ?
C22 C23 C24 C25 29.9(5) . . . . ?
C23 C24 C25 C21 -37.8(4) . . . . ?
C22 C21 C25 C24 31.1(3) . . . . ?
P2 C21 C25 C24 159.3(2) . . . . ?
C16 P2 C26 C30 -174.7(2) . . . . ?
C21 P2 C26 C30 -63.1(2) . . . . ?
Ru1 P2 C26 C30 60.2(2) . . . . ?
C16 P2 C26 C27 66.0(2) . . . . ?
C21 P2 C26 C27 177.6(2) . . . . ?
Ru1 P2 C26 C27 -59.2(2) . . . . ?
C30 C26 C27 C28 38.6(3) . . . . ?
P2 C26 C27 C28 164.8(2) . . . . ?
C26 C27 C28 C29 -21.5(3) . . . . ?
C27 C28 C29 C30 -4.0(3) . . . . ?
C28 C29 C30 C26 27.9(3) . . . . ?
C27 C26 C30 C29 -41.1(3) . . . . ?
P2 C26 C30 C29 -167.2(2) . . . . ?


_audit_block_code                Ru_Cl_(NO)2_(PCyp3)2_BF4_rv021_Gallien
_audit_creation_method           'form98_non/compatible with shelxl97-2'

_chemical_name_systematic        ?
_chemical_formula_moiety         '2(P C30 H54)Cl 2(N O) Ru, B F4'
_chemical_formula_sum            'C30 H54 B Cl F4 N2 O2 P2 Ru'
_chemical_formula_weight         760.02 #?# (Cohen, 1996)
_chemical_melting_point          ? #?# in K!

_cell_formula_units_Z            4 #?# adjust to _chemical_formula_[]

_exptl_crystal_density_diffrn    1.508
_exptl_crystal_F_000             1584 #?# check!


_database_code_depnum_ccdc_archive 'CCDC 985289'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_qo129

_audit_update_record             
;
11-February-2014
;
_chemical_name_common            '[RuI(NO)2(PCy3)2]BF4'
_chemical_compound_source        ?

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30 #?# in millimeters
_exptl_crystal_size_mid          0.11 #?# in millimeters
_exptl_crystal_size_min          0.04 #?# in millimeters
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_meas      ?
_exptl_special_details           ?
_audit_creation_date             
;
'Tue Jul 31 14:57:41 2012'
;

_diffrn_ambient_temperature      173(2) #?# in K
_diffrn_source_type              'Spellman generator'
_diffrn_source_power             2.00 #?# in kW
_diffrn_source_voltage           50 #?# in kV
_diffrn_source_current           40 #?# in mA
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_collimation    '0.5 mm collimator'
_diffrn_measurement_device       'CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Oxford XCalibur'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -85.00   27.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2931    0.0000   90.0000 112

#__ type_ start__ end____ width___ exp.time_
  2 omega   52.00   88.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       21.2306  179.0000 -180.0000 36

#__ type_ start__ end____ width___ exp.time_
  3 omega   36.00   83.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       21.2306 -141.0000   91.0000 47

;
_diffrn_detector_area_resol_mean 15.9809

_diffrn_special_details          ?
_diffrn_orient_matrix_type       ?
_diffrn_orient_matrix_UB_11      0.0086780000
_diffrn_orient_matrix_UB_12      -0.0289340000
_diffrn_orient_matrix_UB_13      0.0121541000
_diffrn_orient_matrix_UB_21      0.0026995000
_diffrn_orient_matrix_UB_22      -0.0174164000
_diffrn_orient_matrix_UB_23      -0.0205925000
_diffrn_orient_matrix_UB_31      0.0481835000
_diffrn_orient_matrix_UB_32      0.0060404000
_diffrn_orient_matrix_UB_33      -0.0010329000


_cell_length_a                   29.645(3)
_cell_length_b                   14.4732(9)
_cell_length_c                   20.678(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8872.1(17)
_cell_measurement_temperature    173(2) #?# in K
_cell_measurement_reflns_used    7914
_cell_measurement_theta_min      4.1974
_cell_measurement_theta_max      26.3141
_cell_special_details            ?

_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87127
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_diffrn_reflns_number            29769 #xl
_diffrn_reflns_av_R_equivalents  0.0402 #xl
_diffrn_reflns_av_sigmaI/netI    0.0464 #xl
_diffrn_reflns_limit_h_min       -9 #xl
_diffrn_reflns_limit_h_max       18 #xl
_diffrn_reflns_limit_k_min       -25 #xl
_diffrn_reflns_limit_k_max       11 #xl
_diffrn_reflns_limit_l_min       -34 #xl
_diffrn_reflns_limit_l_max       37 #xl
_diffrn_reflns_theta_min         4.20 #xl
_diffrn_reflns_theta_max         26.31 #xl
_diffrn_measured_fraction_theta_max 0.992 #xl
_diffrn_reflns_theta_full        26.31 #xl
_diffrn_measured_fraction_theta_full 0.992 #xl

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P ca21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_Int_Tables_number      29

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_reflns_number_total             11453 #xl
_reflns_number_gt                9784 #xl
_reflns_threshold_expression     >2sigma(I) #xl
_reflns_special_details          ?

_refine_ls_structure_factor_coef Fsqd #xl
_refine_ls_matrix_type           full #xl
_refine_ls_weighting_scheme      calc #xl
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1002P)²+25.2846P] where P=(Fo²+2Fc²)/3' #xl
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none #xl
_refine_ls_extinction_coef       ? #xl
_refine_ls_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881' #xl
_refine_ls_abs_structure_Flack   0.13(3) #xl
_refine_ls_number_reflns         11453 #xl
_refine_ls_number_parameters     803 #xl
_refine_ls_number_restraints     1 #xl
_refine_ls_R_factor_all          0.0684 #xl
_refine_ls_R_factor_gt           0.0557 #xl
_refine_ls_wR_factor_ref         0.1667 #xl
_refine_ls_wR_factor_gt          0.1532 #xl
_refine_ls_goodness_of_fit_ref   1.062 #xl
_refine_ls_restrained_S_all      1.062 #xl
_refine_ls_shift/su_max          0.001 #xl
_refine_ls_shift/su_mean         0.000 #xl
_refine_diff_density_max         2.364 #xl
_refine_diff_density_min         -1.178 #xl
_refine_diff_density_rms         0.152 #xl

_refine_special_details          
;
The counterions are heavily disordered and there thus refined only 
isotropically.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'


_computing_structure_refinement  
'SHELXL-97 (G. M. Sheldrick. University of Göttingen, 97-2 version)'

_computing_molecular_graphics    ?

_computing_publication_material  ?


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
I1 I 0.50035(2) 0.33888(4) 0.55085(5) 0.03406(17) Uani 1 1 d . . .
I2 I 0.384665(19) 1.13611(4) 0.54651(4) 0.03280(17) Uani 1 1 d . . .
Ru1 Ru 0.50405(2) 0.49989(5) 0.61878(4) 0.01918(17) Uani 1 1 d . . .
Ru2 Ru 0.37236(2) 0.99216(4) 0.46303(4) 0.02010(16) Uani 1 1 d . . .
N1 N 0.5045(2) 0.6090(5) 0.5799(4) 0.0205(16) Uani 1 1 d . . .
N2 N 0.5074(3) 0.4884(5) 0.7048(5) 0.0251(19) Uani 1 1 d . . .
N3 N 0.3656(3) 1.0075(6) 0.3777(4) 0.0295(19) Uani 1 1 d . . .
N4 N 0.3709(3) 0.8775(5) 0.4954(4) 0.0222(17) Uani 1 1 d . . .
O1 O 0.5068(2) 0.6846(5) 0.5623(4) 0.0340(19) Uani 1 1 d . . .
O2 O 0.5109(3) 0.5005(5) 0.7602(4) 0.0316(17) Uani 1 1 d . . .
O3 O 0.3595(3) 1.0045(6) 0.3226(4) 0.043(2) Uani 1 1 d . . .
O4 O 0.3681(2) 0.7988(5) 0.5005(4) 0.0391(19) Uani 1 1 d . . .
P1 P 0.42074(8) 0.49071(15) 0.61424(13) 0.0192(5) Uani 1 1 d . . .
P2 P 0.58692(8) 0.49365(16) 0.60344(12) 0.0213(5) Uani 1 1 d . . .
P3 P 0.45533(8) 0.99916(14) 0.45639(14) 0.0193(5) Uani 1 1 d . . .
P4 P 0.29006(8) 1.00715(17) 0.48339(14) 0.0243(5) Uani 1 1 d . . .
C1 C 0.3948(3) 0.5032(6) 0.5337(5) 0.024(2) Uani 1 1 d . . .
H1 H 0.3664 0.5396 0.5398 0.028 Uiso 1 1 calc R . .
C2 C 0.4247(3) 0.5583(7) 0.4836(5) 0.031(2) Uani 1 1 d . . .
H2A H 0.4343 0.6176 0.5031 0.037 Uiso 1 1 calc R . .
H2B H 0.4522 0.5221 0.4737 0.037 Uiso 1 1 calc R . .
C3 C 0.3991(4) 0.5776(7) 0.4207(6) 0.033(3) Uani 1 1 d . . .
H3A H 0.3717 0.6145 0.4299 0.040 Uiso 1 1 calc R . .
H3B H 0.4184 0.6132 0.3906 0.040 Uiso 1 1 calc R . .
C4 C 0.3861(5) 0.4859(8) 0.3905(6) 0.045(3) Uani 1 1 d . . .
H4A H 0.4138 0.4506 0.3802 0.054 Uiso 1 1 calc R . .
H4B H 0.3698 0.4974 0.3495 0.054 Uiso 1 1 calc R . .
C5 C 0.3559(4) 0.4277(8) 0.4360(6) 0.040(3) Uani 1 1 d . . .
H5A H 0.3273 0.4608 0.4444 0.048 Uiso 1 1 calc R . .
H5B H 0.3486 0.3679 0.4152 0.048 Uiso 1 1 calc R . .
C6 C 0.3811(3) 0.4108(7) 0.5004(5) 0.031(2) Uani 1 1 d . . .
H6A H 0.4085 0.3736 0.4919 0.037 Uiso 1 1 calc R . .
H6B H 0.3614 0.3750 0.5299 0.037 Uiso 1 1 calc R . .
C7 C 0.3949(3) 0.5853(7) 0.6600(5) 0.023(2) Uani 1 1 d . . .
H7 H 0.3617 0.5733 0.6594 0.028 Uiso 1 1 calc R . .
C8 C 0.4085(3) 0.5893(7) 0.7313(5) 0.029(2) Uani 1 1 d . . .
H8A H 0.4044 0.5275 0.7509 0.035 Uiso 1 1 calc R . .
H8B H 0.4408 0.6058 0.7345 0.035 Uiso 1 1 calc R . .
C9 C 0.3805(3) 0.6599(7) 0.7688(5) 0.029(2) Uani 1 1 d . . .
H9A H 0.3485 0.6404 0.7693 0.034 Uiso 1 1 calc R . .
H9B H 0.3912 0.6625 0.8142 0.034 Uiso 1 1 calc R . .
C10 C 0.3844(3) 0.7551(7) 0.7384(5) 0.030(2) Uani 1 1 d . . .
H10A H 0.3632 0.7976 0.7605 0.036 Uiso 1 1 calc R . .
H10B H 0.4153 0.7788 0.7451 0.036 Uiso 1 1 calc R . .
C11 C 0.3740(4) 0.7547(7) 0.6667(6) 0.035(3) Uani 1 1 d . . .
H11A H 0.3804 0.8167 0.6486 0.042 Uiso 1 1 calc R . .
H11B H 0.3415 0.7419 0.6604 0.042 Uiso 1 1 calc R . .
C12 C 0.4014(4) 0.6831(6) 0.6302(5) 0.031(2) Uani 1 1 d . . .
H12A H 0.4337 0.7001 0.6318 0.037 Uiso 1 1 calc R . .
H12B H 0.3919 0.6823 0.5843 0.037 Uiso 1 1 calc R . .
C13 C 0.3974(3) 0.3826(6) 0.6481(5) 0.0227(19) Uani 1 1 d . . .
H13 H 0.3999 0.3349 0.6132 0.027 Uiso 1 1 calc R . .
C14 C 0.4227(3) 0.3429(6) 0.7081(5) 0.026(2) Uani 1 1 d . . .
H14A H 0.4553 0.3365 0.6982 0.032 Uiso 1 1 calc R . .
H14B H 0.4195 0.3857 0.7452 0.032 Uiso 1 1 calc R . .
C15 C 0.4031(3) 0.2490(7) 0.7255(6) 0.030(2) Uani 1 1 d . . .
H15A H 0.4185 0.2250 0.7645 0.037 Uiso 1 1 calc R . .
H15B H 0.4088 0.2052 0.6896 0.037 Uiso 1 1 calc R . .
C16 C 0.3518(4) 0.2544(7) 0.7384(6) 0.037(3) Uani 1 1 d . . .
H16A H 0.3400 0.1913 0.7457 0.044 Uiso 1 1 calc R . .
H16B H 0.3465 0.2908 0.7782 0.044 Uiso 1 1 calc R . .
C17 C 0.3267(3) 0.2983(8) 0.6830(6) 0.038(3) Uani 1 1 d . . .
H17A H 0.2947 0.3060 0.6952 0.045 Uiso 1 1 calc R . .
H17B H 0.3279 0.2566 0.6451 0.045 Uiso 1 1 calc R . .
C18 C 0.3461(3) 0.3916(7) 0.6643(5) 0.029(2) Uani 1 1 d . . .
H18A H 0.3420 0.4357 0.7005 0.035 Uiso 1 1 calc R . .
H18B H 0.3297 0.4161 0.6263 0.035 Uiso 1 1 calc R . .
C19 C 0.6016(4) 0.4871(7) 0.5172(5) 0.027(2) Uani 1 1 d . . .
H19 H 0.5955 0.4220 0.5035 0.033 Uiso 1 1 calc R . .
C20 C 0.6526(4) 0.5046(8) 0.5041(6) 0.038(3) Uani 1 1 d . . .
H20A H 0.6601 0.5695 0.5146 0.046 Uiso 1 1 calc R . .
H20B H 0.6710 0.4639 0.5321 0.046 Uiso 1 1 calc R . .
C21 C 0.6637(4) 0.4854(9) 0.4331(7) 0.047(3) Uani 1 1 d . . .
H21A H 0.6582 0.4193 0.4238 0.056 Uiso 1 1 calc R . .
H21B H 0.6961 0.4980 0.4255 0.056 Uiso 1 1 calc R . .
C22 C 0.6356(4) 0.5444(9) 0.3868(6) 0.046(3) Uani 1 1 d . . .
H22A H 0.6424 0.5262 0.3417 0.055 Uiso 1 1 calc R . .
H22B H 0.6439 0.6102 0.3921 0.055 Uiso 1 1 calc R . .
C23 C 0.5846(4) 0.5327(8) 0.3993(6) 0.037(2) Uani 1 1 d . . .
H23A H 0.5754 0.4694 0.3872 0.044 Uiso 1 1 calc R . .
H23B H 0.5677 0.5767 0.3718 0.044 Uiso 1 1 calc R . .
C24 C 0.5727(3) 0.5503(7) 0.4716(5) 0.026(2) Uani 1 1 d . . .
H24A H 0.5402 0.5374 0.4787 0.031 Uiso 1 1 calc R . .
H24B H 0.5783 0.6159 0.4823 0.031 Uiso 1 1 calc R . .
C25 C 0.6179(3) 0.4002(7) 0.6429(6) 0.030(2) Uani 1 1 d . . .
H25 H 0.6498 0.4220 0.6462 0.036 Uiso 1 1 calc R . .
C26 C 0.6198(5) 0.3077(8) 0.6057(7) 0.051(3) Uani 1 1 d . . .
H26A H 0.6311 0.3189 0.5614 0.061 Uiso 1 1 calc R . .
H26B H 0.5890 0.2816 0.6024 0.061 Uiso 1 1 calc R . .
C27 C 0.6519(5) 0.2351(9) 0.6411(7) 0.052(3) Uani 1 1 d . . .
H27A H 0.6507 0.1752 0.6181 0.062 Uiso 1 1 calc R . .
H27B H 0.6834 0.2576 0.6399 0.062 Uiso 1 1 calc R . .
C28 C 0.6374(4) 0.2216(9) 0.7106(7) 0.050(4) Uani 1 1 d . . .
H28A H 0.6073 0.1921 0.7116 0.060 Uiso 1 1 calc R . .
H28B H 0.6589 0.1798 0.7326 0.060 Uiso 1 1 calc R . .
C29 C 0.6356(5) 0.3103(11) 0.7454(7) 0.060(4) Uani 1 1 d . . .
H29A H 0.6663 0.3370 0.7475 0.072 Uiso 1 1 calc R . .
H29B H 0.6253 0.2993 0.7903 0.072 Uiso 1 1 calc R . .
C30 C 0.6027(4) 0.3822(9) 0.7116(6) 0.048(3) Uani 1 1 d . . .
H30A H 0.5716 0.3573 0.7113 0.058 Uiso 1 1 calc R . .
H30B H 0.6026 0.4408 0.7362 0.058 Uiso 1 1 calc R . .
C31 C 0.6132(3) 0.6043(8) 0.6344(5) 0.032(2) Uani 1 1 d . . .
H31 H 0.6125 0.6474 0.5966 0.038 Uiso 1 1 calc R . .
C32 C 0.5857(4) 0.6535(9) 0.6869(7) 0.046(3) Uani 1 1 d . . .
H32A H 0.5540 0.6596 0.6724 0.055 Uiso 1 1 calc R . .
H32B H 0.5859 0.6158 0.7268 0.055 Uiso 1 1 calc R . .
C33 C 0.6047(7) 0.7494(11) 0.7018(8) 0.077(5) Uani 1 1 d . . .
H33A H 0.6023 0.7890 0.6629 0.092 Uiso 1 1 calc R . .
H33B H 0.5869 0.7783 0.7369 0.092 Uiso 1 1 calc R . .
C34 C 0.6524(6) 0.7422(13) 0.7215(8) 0.080(6) Uani 1 1 d . . .
H34A H 0.6542 0.7078 0.7628 0.096 Uiso 1 1 calc R . .
H34B H 0.6645 0.8050 0.7291 0.096 Uiso 1 1 calc R . .
C35 C 0.6810(5) 0.6940(11) 0.6714(11) 0.083(6) Uani 1 1 d . . .
H35A H 0.7119 0.6856 0.6885 0.099 Uiso 1 1 calc R . .
H35B H 0.6829 0.7331 0.6322 0.099 Uiso 1 1 calc R . .
C36 C 0.6613(4) 0.5988(10) 0.6529(7) 0.053(3) Uani 1 1 d . . .
H36A H 0.6788 0.5730 0.6164 0.063 Uiso 1 1 calc R . .
H36B H 0.6645 0.5562 0.6901 0.063 Uiso 1 1 calc R . .
C37 C 0.2621(4) 0.9001(7) 0.4509(5) 0.031(2) Uani 1 1 d . . .
H37 H 0.2640 0.8523 0.4857 0.037 Uiso 1 1 calc R . .
C38 C 0.2831(4) 0.8575(8) 0.3908(6) 0.040(3) Uani 1 1 d . . .
H38A H 0.2795 0.9003 0.3539 0.047 Uiso 1 1 calc R . .
H38B H 0.3158 0.8482 0.3981 0.047 Uiso 1 1 calc R . .
C39 C 0.2614(5) 0.7662(9) 0.3749(7) 0.055(4) Uani 1 1 d . . .
H39A H 0.2667 0.7224 0.4108 0.066 Uiso 1 1 calc R . .
H39B H 0.2757 0.7404 0.3355 0.066 Uiso 1 1 calc R . .
C40 C 0.2107(5) 0.7758(10) 0.3636(8) 0.060(4) Uani 1 1 d . . .
H40A H 0.2051 0.8138 0.3247 0.072 Uiso 1 1 calc R . .
H40B H 0.1972 0.7140 0.3566 0.072 Uiso 1 1 calc R . .
C41 C 0.1895(5) 0.8209(10) 0.4220(8) 0.064(4) Uani 1 1 d . . .
H41A H 0.1938 0.7804 0.4600 0.077 Uiso 1 1 calc R . .
H41B H 0.1567 0.8272 0.4145 0.077 Uiso 1 1 calc R . .
C42 C 0.2094(4) 0.9171(9) 0.4371(8) 0.054(4) Uani 1 1 d . . .
H42A H 0.1946 0.9445 0.4754 0.064 Uiso 1 1 calc R . .
H42B H 0.2053 0.9593 0.3998 0.064 Uiso 1 1 calc R . .
C43 C 0.2773(4) 1.0143(7) 0.5711(5) 0.027(2) Uani 1 1 d . . .
H43 H 0.2888 1.0758 0.5858 0.033 Uiso 1 1 calc R . .
C44 C 0.3030(4) 0.9425(8) 0.6103(5) 0.037(3) Uani 1 1 d . . .
H44A H 0.3357 0.9487 0.6016 0.044 Uiso 1 1 calc R . .
H44B H 0.2935 0.8799 0.5966 0.044 Uiso 1 1 calc R . .
C45 C 0.2945(5) 0.9537(10) 0.6839(7) 0.055(3) Uani 1 1 d . . .
H45A H 0.3094 1.0107 0.6995 0.066 Uiso 1 1 calc R . .
H45B H 0.3078 0.9006 0.7073 0.066 Uiso 1 1 calc R . .
C46 C 0.2421(5) 0.9591(14) 0.6989(7) 0.068(4) Uani 1 1 d . . .
H46A H 0.2281 0.8983 0.6901 0.082 Uiso 1 1 calc R . .
H46B H 0.2377 0.9734 0.7453 0.082 Uiso 1 1 calc R . .
C47 C 0.2194(5) 1.0307(12) 0.6593(8) 0.066(4) Uani 1 1 d . . .
H47A H 0.2316 1.0922 0.6708 0.079 Uiso 1 1 calc R . .
H47B H 0.1867 1.0307 0.6691 0.079 Uiso 1 1 calc R . .
C48 C 0.2264(4) 1.0133(10) 0.5871(7) 0.052(4) Uani 1 1 d . . .
H48A H 0.2108 1.0618 0.5617 0.062 Uiso 1 1 calc R . .
H48B H 0.2133 0.9528 0.5751 0.062 Uiso 1 1 calc R . .
C49 C 0.2613(3) 1.1090(7) 0.4480(6) 0.033(2) Uani 1 1 d . . .
H49 H 0.2282 1.0968 0.4525 0.040 Uiso 1 1 calc R . .
C50 C 0.2708(4) 1.1160(8) 0.3721(6) 0.042(3) Uani 1 1 d . . .
H50A H 0.3027 1.1331 0.3644 0.050 Uiso 1 1 calc R . .
H50B H 0.2650 1.0556 0.3513 0.050 Uiso 1 1 calc R . .
C51 C 0.2401(4) 1.1882(10) 0.3441(8) 0.057(4) Uani 1 1 d . . .
H51A H 0.2083 1.1685 0.3494 0.068 Uiso 1 1 calc R . .
H51B H 0.2462 1.1947 0.2972 0.068 Uiso 1 1 calc R . .
C52 C 0.2473(4) 1.2824(8) 0.3780(8) 0.056(4) Uani 1 1 d . . .
H52A H 0.2781 1.3052 0.3685 0.067 Uiso 1 1 calc R . .
H52B H 0.2255 1.3279 0.3605 0.067 Uiso 1 1 calc R . .
C53 C 0.2413(4) 1.2752(8) 0.4485(8) 0.052(4) Uani 1 1 d . . .
H53A H 0.2092 1.2619 0.4577 0.063 Uiso 1 1 calc R . .
H53B H 0.2486 1.3356 0.4683 0.063 Uiso 1 1 calc R . .
C54 C 0.2695(4) 1.2028(7) 0.4795(7) 0.045(3) Uani 1 1 d . . .
H54A H 0.2622 1.1993 0.5262 0.054 Uiso 1 1 calc R . .
H54B H 0.3018 1.2195 0.4754 0.054 Uiso 1 1 calc R . .
C55 C 0.4788(3) 0.9095(6) 0.4020(5) 0.024(2) Uani 1 1 d . . .
H55 H 0.5115 0.9242 0.3966 0.029 Uiso 1 1 calc R . .
C56 C 0.4584(4) 0.9079(7) 0.3332(5) 0.031(2) Uani 1 1 d . . .
H56A H 0.4263 0.8888 0.3353 0.037 Uiso 1 1 calc R . .
H56B H 0.4598 0.9704 0.3139 0.037 Uiso 1 1 calc R . .
C57 C 0.4848(4) 0.8399(7) 0.2911(6) 0.033(2) Uani 1 1 d . . .
H57A H 0.5164 0.8615 0.2872 0.040 Uiso 1 1 calc R . .
H57B H 0.4716 0.8388 0.2472 0.040 Uiso 1 1 calc R . .
C58 C 0.4846(4) 0.7409(7) 0.3190(5) 0.031(2) Uani 1 1 d . . .
H58A H 0.4535 0.7162 0.3190 0.037 Uiso 1 1 calc R . .
H58B H 0.5036 0.7001 0.2918 0.037 Uiso 1 1 calc R . .
C59 C 0.5032(3) 0.7427(7) 0.3886(6) 0.030(2) Uani 1 1 d . . .
H59A H 0.5017 0.6798 0.4072 0.037 Uiso 1 1 calc R . .
H59B H 0.5352 0.7620 0.3878 0.037 Uiso 1 1 calc R . .
C60 C 0.4763(3) 0.8092(6) 0.4313(5) 0.027(2) Uani 1 1 d . . .
H60A H 0.4890 0.8093 0.4756 0.032 Uiso 1 1 calc R . .
H60B H 0.4445 0.7888 0.4339 0.032 Uiso 1 1 calc R . .
C61 C 0.4891(3) 0.9789(6) 0.5309(5) 0.023(2) Uani 1 1 d . . .
H61 H 0.5156 0.9410 0.5171 0.028 Uiso 1 1 calc R . .
C62 C 0.5087(3) 1.0644(7) 0.5644(6) 0.032(3) Uani 1 1 d . . .
H62A H 0.5251 1.1028 0.5326 0.039 Uiso 1 1 calc R . .
H62B H 0.4839 1.1021 0.5829 0.039 Uiso 1 1 calc R . .
C63 C 0.5407(4) 1.0342(8) 0.6181(6) 0.039(3) Uani 1 1 d . . .
H63A H 0.5663 1.0001 0.5987 0.047 Uiso 1 1 calc R . .
H63B H 0.5530 1.0897 0.6398 0.047 Uiso 1 1 calc R . .
C64 C 0.5187(4) 0.9747(8) 0.6671(6) 0.042(3) Uani 1 1 d . . .
H64A H 0.4955 1.0110 0.6903 0.051 Uiso 1 1 calc R . .
H64B H 0.5415 0.9544 0.6991 0.051 Uiso 1 1 calc R . .
C65 C 0.4970(4) 0.8911(8) 0.6371(6) 0.041(3) Uani 1 1 d . . .
H65A H 0.4804 0.8562 0.6707 0.049 Uiso 1 1 calc R . .
H65B H 0.5206 0.8502 0.6191 0.049 Uiso 1 1 calc R . .
C66 C 0.4637(3) 0.9201(7) 0.5820(5) 0.026(2) Uani 1 1 d . . .
H66A H 0.4509 0.8642 0.5613 0.032 Uiso 1 1 calc R . .
H66B H 0.4385 0.9564 0.6005 0.032 Uiso 1 1 calc R . .
C67 C 0.4747(3) 1.1107(6) 0.4243(5) 0.025(2) Uani 1 1 d . . .
H67 H 0.4767 1.1528 0.4625 0.030 Uiso 1 1 calc R . .
C68 C 0.5223(4) 1.1070(6) 0.3958(6) 0.032(2) Uani 1 1 d . . .
H68A H 0.5219 1.0707 0.3552 0.038 Uiso 1 1 calc R . .
H68B H 0.5427 1.0756 0.4266 0.038 Uiso 1 1 calc R . .
C69 C 0.5402(4) 1.2059(7) 0.3818(6) 0.040(3) Uani 1 1 d . . .
H69A H 0.5431 1.2403 0.4229 0.048 Uiso 1 1 calc R . .
H69B H 0.5704 1.2019 0.3618 0.048 Uiso 1 1 calc R . .
C70 C 0.5084(4) 1.2582(8) 0.3365(6) 0.038(3) Uani 1 1 d . . .
H70A H 0.5090 1.2290 0.2932 0.046 Uiso 1 1 calc R . .
H70B H 0.5189 1.3228 0.3318 0.046 Uiso 1 1 calc R . .
C71 C 0.4599(4) 1.2577(6) 0.3626(6) 0.032(2) Uani 1 1 d . . .
H71A H 0.4588 1.2937 0.4033 0.039 Uiso 1 1 calc R . .
H71B H 0.4398 1.2883 0.3309 0.039 Uiso 1 1 calc R . .
C72 C 0.44273(19) 1.1606(4) 0.3754(3) 0.027(2) Uani 1 1 d . . .
H72A H 0.4417 1.1255 0.3343 0.032 Uiso 1 1 calc R . .
H72B H 0.4118 1.1634 0.3933 0.032 Uiso 1 1 calc R . .
B1 B 0.22984(19) 0.6136(4) 0.0357(3) 0.125(10) Uiso 1 1 d R . .
F1 F 0.22084(19) 0.5632(4) 0.0886(3) 0.230(10) Uiso 1 1 d R . .
F2 F 0.22631(19) 0.7157(4) 0.0758(3) 0.374(19) Uiso 1 1 d R . .
F3 F 0.19572(19) 0.6617(4) 0.0255(3) 0.177(7) Uiso 1 1 d R . .
F4 F 0.27082(19) 0.6550(4) 0.0423(3) 0.125(4) Uiso 1 1 d R . .
B2 B 0.38283(19) 0.1616(4) -0.0017(3) 0.122(10) Uiso 1 1 d R . .
F5 F 0.42374(19) 0.1822(4) 0.0078(3) 0.128(4) Uiso 1 1 d R . .
F6 F 0.40565(19) 0.0761(4) -0.0228(3) 0.221(9) Uiso 1 1 d R . .
F7 F 0.37861(19) 0.2065(4) -0.0686(3) 0.216(9) Uiso 1 1 d R . .
F8 F 0.35308(19) 0.1181(4) -0.0191(3) 0.215(9) Uiso 1 1 d R . .


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
I1 Ru1 2.7231(10) . ?
I2 Ru2 2.7301(10) . ?
Ru1 N1 1.772(8) . ?
Ru1 N2 1.789(9) . ?
Ru1 P1 2.475(2) . ?
Ru1 P2 2.479(3) . ?
Ru2 N4 1.790(7) . ?
Ru2 N3 1.791(9) . ?
Ru2 P3 2.466(2) . ?
Ru2 P4 2.485(3) . ?
N1 O1 1.155(10) . ?
N2 O2 1.163(12) . ?
N3 O3 1.154(13) . ?
N4 O4 1.148(10) . ?
P1 C7 1.832(9) . ?
P1 C1 1.843(10) . ?
P1 C13 1.848(9) . ?
P2 C25 1.826(10) . ?
P2 C19 1.839(11) . ?
P2 C31 1.893(10) . ?
P3 C67 1.837(9) . ?
P3 C55 1.852(10) . ?
P3 C61 1.860(10) . ?
P4 C49 1.853(11) . ?
P4 C43 1.856(11) . ?
P4 C37 1.882(10) . ?
C1 C6 1.558(13) . ?
C1 C2 1.582(14) . ?
C1 H1 1.0000 . ?
C2 C3 1.531(14) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.517(15) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.548(17) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.547(15) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.530(13) . ?
C7 C12 1.556(14) . ?
C7 H7 1.0000 . ?
C8 C9 1.527(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.519(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.515(16) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.517(14) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.561(13) . ?
C13 C18 1.563(13) . ?
C13 H13 1.0000 . ?
C14 C15 1.522(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.544(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.507(17) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.518(14) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.556(15) . ?
C19 C24 1.569(14) . ?
C19 H19 1.0000 . ?
C20 C21 1.529(18) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.531(17) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.541(17) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.556(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.513(17) . ?
C25 C26 1.546(16) . ?
C25 H25 1.0000 . ?
C26 C27 1.595(16) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.513(19) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.47(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.589(17) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.479(16) . ?
C31 C32 1.533(16) . ?
C31 H31 1.0000 . ?
C32 C33 1.529(19) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.47(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.51(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.543(19) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.519(16) . ?
C37 C42 1.607(16) . ?
C37 H37 1.0000 . ?
C38 C39 1.507(16) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.53(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.51(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.544(18) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.522(14) . ?
C43 C48 1.545(16) . ?
C43 H43 1.0000 . ?
C44 C45 1.551(16) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.59(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.48(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.53(2) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C54 1.527(16) . ?
C49 C50 1.598(17) . ?
C49 H49 1.0000 . ?
C50 C51 1.502(14) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.55(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.47(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.486(15) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.546(14) . ?
C55 C60 1.576(12) . ?
C55 H55 1.0000 . ?
C56 C57 1.531(14) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.544(15) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.540(16) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.530(14) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.532(12) . ?
C61 C66 1.554(13) . ?
C61 H61 1.0000 . ?
C62 C63 1.526(15) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.480(17) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.505(15) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.564(14) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.530(14) . ?
C67 C72 1.562(12) . ?
C67 H67 1.0000 . ?
C68 C69 1.555(14) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.528(16) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.536(16) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.517(11) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
B1 F3 1.2456 . ?
B1 F1 1.3409 . ?
B1 F4 1.3617 . ?
B1 F2 1.6975 . ?
F2 F3 1.5862 . ?
F2 F4 1.7292 . ?
B2 F8 1.1422 . ?
B2 F5 1.2643 . ?
B2 F6 1.4761 . ?
B2 F7 1.5334 . ?
F5 F6 1.7456 . ?
F6 F8 1.6745 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N2 122.3(4) . . ?
N1 Ru1 P1 92.2(2) . . ?
N2 Ru1 P1 95.1(3) . . ?
N1 Ru1 P2 88.1(2) . . ?
N2 Ru1 P2 93.9(3) . . ?
P1 Ru1 P2 169.16(9) . . ?
N1 Ru1 I1 121.9(3) . . ?
N2 Ru1 I1 115.8(3) . . ?
P1 Ru1 I1 83.93(6) . . ?
P2 Ru1 I1 86.71(6) . . ?
N4 Ru2 N3 118.8(4) . . ?
N4 Ru2 P3 94.7(3) . . ?
N3 Ru2 P3 93.0(3) . . ?
N4 Ru2 P4 89.7(3) . . ?
N3 Ru2 P4 92.6(3) . . ?
P3 Ru2 P4 170.12(9) . . ?
N4 Ru2 I2 118.3(3) . . ?
N3 Ru2 I2 122.9(3) . . ?
P3 Ru2 I2 82.56(6) . . ?
P4 Ru2 I2 87.56(7) . . ?
O1 N1 Ru1 170.9(8) . . ?
O2 N2 Ru1 165.9(8) . . ?
O3 N3 Ru2 170.3(8) . . ?
O4 N4 Ru2 163.1(8) . . ?
C7 P1 C1 102.6(4) . . ?
C7 P1 C13 106.3(5) . . ?
C1 P1 C13 105.6(4) . . ?
C7 P1 Ru1 111.0(3) . . ?
C1 P1 Ru1 116.5(3) . . ?
C13 P1 Ru1 113.9(3) . . ?
C25 P2 C19 106.0(5) . . ?
C25 P2 C31 105.6(5) . . ?
C19 P2 C31 105.9(5) . . ?
C25 P2 Ru1 117.9(3) . . ?
C19 P2 Ru1 111.2(4) . . ?
C31 P2 Ru1 109.5(3) . . ?
C67 P3 C55 106.2(4) . . ?
C67 P3 C61 105.6(4) . . ?
C55 P3 C61 101.0(4) . . ?
C67 P3 Ru2 111.5(3) . . ?
C55 P3 Ru2 112.3(3) . . ?
C61 P3 Ru2 119.0(3) . . ?
C49 P4 C43 104.3(5) . . ?
C49 P4 C37 108.1(5) . . ?
C43 P4 C37 107.8(5) . . ?
C49 P4 Ru2 117.0(3) . . ?
C43 P4 Ru2 111.7(3) . . ?
C37 P4 Ru2 107.4(4) . . ?
C6 C1 C2 106.8(8) . . ?
C6 C1 P1 115.1(6) . . ?
C2 C1 P1 114.0(6) . . ?
C6 C1 H1 106.8 . . ?
C2 C1 H1 106.8 . . ?
P1 C1 H1 106.8 . . ?
C3 C2 C1 111.7(8) . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 C2 108.4(9) . . ?
C4 C3 H3A 110.0 . . ?
C2 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
C2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
C3 C4 C5 111.9(11) . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 C4 109.3(9) . . ?
C6 C5 H5A 109.8 . . ?
C4 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
C5 C6 C1 111.8(8) . . ?
C5 C6 H6A 109.3 . . ?
C1 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
C1 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
C8 C7 C12 108.3(8) . . ?
C8 C7 P1 114.5(7) . . ?
C12 C7 P1 115.1(7) . . ?
C8 C7 H7 106.1 . . ?
C12 C7 H7 106.1 . . ?
P1 C7 H7 106.1 . . ?
C9 C8 C7 111.9(8) . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 110.8(9) . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C9 112.8(9) . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C10 C11 C12 112.4(9) . . ?
C10 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 C7 111.0(9) . . ?
C11 C12 H12A 109.4 . . ?
C7 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C7 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C18 109.2(8) . . ?
C14 C13 P1 115.6(7) . . ?
C18 C13 P1 112.0(6) . . ?
C14 C13 H13 106.5 . . ?
C18 C13 H13 106.5 . . ?
P1 C13 H13 106.5 . . ?
C15 C14 C13 109.4(8) . . ?
C15 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C14 C15 C16 111.9(8) . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C15 112.0(9) . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 C18 112.4(9) . . ?
C16 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 C13 110.4(8) . . ?
C17 C18 H18A 109.6 . . ?
C13 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
C13 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C24 109.4(8) . . ?
C20 C19 P2 113.0(8) . . ?
C24 C19 P2 115.0(6) . . ?
C20 C19 H19 106.2 . . ?
C24 C19 H19 106.2 . . ?
P2 C19 H19 106.2 . . ?
C21 C20 C19 110.3(10) . . ?
C21 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C22 112.5(9) . . ?
C20 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 C23 111.6(10) . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 111.5(10) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 C19 110.9(8) . . ?
C23 C24 H24A 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 108.0 . . ?
C30 C25 C26 109.1(10) . . ?
C30 C25 P2 113.4(7) . . ?
C26 C25 P2 116.0(8) . . ?
C30 C25 H25 105.8 . . ?
C26 C25 H25 105.8 . . ?
P2 C25 H25 105.8 . . ?
C25 C26 C27 111.4(10) . . ?
C25 C26 H26A 109.3 . . ?
C27 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
C27 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C28 C27 C26 110.6(10) . . ?
C28 C27 H27A 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C29 C28 C27 111.2(11) . . ?
C29 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C28 C29 C30 112.2(12) . . ?
C28 C29 H29A 109.2 . . ?
C30 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
C30 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C25 C30 C29 110.1(9) . . ?
C25 C30 H30A 109.6 . . ?
C29 C30 H30A 109.6 . . ?
C25 C30 H30B 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.2 . . ?
C36 C31 C32 110.8(10) . . ?
C36 C31 P2 116.0(9) . . ?
C32 C31 P2 114.4(7) . . ?
C36 C31 H31 104.7 . . ?
C32 C31 H31 104.7 . . ?
P2 C31 H31 104.7 . . ?
C33 C32 C31 111.6(11) . . ?
C33 C32 H32A 109.3 . . ?
C31 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C34 C33 C32 110.2(14) . . ?
C34 C33 H33A 109.6 . . ?
C32 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C33 C34 C35 112.4(13) . . ?
C33 C34 H34A 109.1 . . ?
C35 C34 H34A 109.1 . . ?
C33 C34 H34B 109.1 . . ?
C35 C34 H34B 109.1 . . ?
H34A C34 H34B 107.9 . . ?
C34 C35 C36 111.7(13) . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C31 C36 C35 112.4(12) . . ?
C31 C36 H36A 109.1 . . ?
C35 C36 H36A 109.1 . . ?
C31 C36 H36B 109.1 . . ?
C35 C36 H36B 109.1 . . ?
H36A C36 H36B 107.9 . . ?
C38 C37 C42 108.4(10) . . ?
C38 C37 P4 116.5(8) . . ?
C42 C37 P4 111.4(8) . . ?
C38 C37 H37 106.7 . . ?
C42 C37 H37 106.7 . . ?
P4 C37 H37 106.7 . . ?
C39 C38 C37 111.1(10) . . ?
C39 C38 H38A 109.4 . . ?
C37 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
C37 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C38 C39 C40 112.0(12) . . ?
C38 C39 H39A 109.2 . . ?
C40 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
C40 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C41 C40 C39 109.1(12) . . ?
C41 C40 H40A 109.9 . . ?
C39 C40 H40A 109.9 . . ?
C41 C40 H40B 109.9 . . ?
C39 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
C40 C41 C42 113.1(12) . . ?
C40 C41 H41A 109.0 . . ?
C42 C41 H41A 109.0 . . ?
C40 C41 H41B 109.0 . . ?
C42 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C41 C42 C37 105.6(11) . . ?
C41 C42 H42A 110.6 . . ?
C37 C42 H42A 110.6 . . ?
C41 C42 H42B 110.6 . . ?
C37 C42 H42B 110.6 . . ?
H42A C42 H42B 108.7 . . ?
C44 C43 C48 111.7(9) . . ?
C44 C43 P4 112.4(7) . . ?
C48 C43 P4 114.0(8) . . ?
C44 C43 H43 106.0 . . ?
C48 C43 H43 106.0 . . ?
P4 C43 H43 106.0 . . ?
C43 C44 C45 111.7(9) . . ?
C43 C44 H44A 109.3 . . ?
C45 C44 H44A 109.3 . . ?
C43 C44 H44B 109.3 . . ?
C45 C44 H44B 109.3 . . ?
H44A C44 H44B 107.9 . . ?
C44 C45 C46 110.9(12) . . ?
C44 C45 H45A 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 108.0 . . ?
C47 C46 C45 111.8(12) . . ?
C47 C46 H46A 109.3 . . ?
C45 C46 H46A 109.3 . . ?
C47 C46 H46B 109.3 . . ?
C45 C46 H46B 109.3 . . ?
H46A C46 H46B 107.9 . . ?
C46 C47 C48 111.3(12) . . ?
C46 C47 H47A 109.4 . . ?
C48 C47 H47A 109.4 . . ?
C46 C47 H47B 109.4 . . ?
C48 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
C47 C48 C43 109.8(12) . . ?
C47 C48 H48A 109.7 . . ?
C43 C48 H48A 109.7 . . ?
C47 C48 H48B 109.7 . . ?
C43 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
C54 C49 C50 109.5(10) . . ?
C54 C49 P4 117.8(8) . . ?
C50 C49 P4 110.9(8) . . ?
C54 C49 H49 105.9 . . ?
C50 C49 H49 105.9 . . ?
P4 C49 H49 105.9 . . ?
C51 C50 C49 108.5(11) . . ?
C51 C50 H50A 110.0 . . ?
C49 C50 H50A 110.0 . . ?
C51 C50 H50B 110.0 . . ?
C49 C50 H50B 110.0 . . ?
H50A C50 H50B 108.4 . . ?
C50 C51 C52 110.8(11) . . ?
C50 C51 H51A 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 108.1 . . ?
C53 C52 C51 111.6(11) . . ?
C53 C52 H52A 109.3 . . ?
C51 C52 H52A 109.3 . . ?
C53 C52 H52B 109.3 . . ?
C51 C52 H52B 109.3 . . ?
H52A C52 H52B 108.0 . . ?
C52 C53 C54 114.2(12) . . ?
C52 C53 H53A 108.7 . . ?
C54 C53 H53A 108.7 . . ?
C52 C53 H53B 108.7 . . ?
C54 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
C53 C54 C49 110.7(11) . . ?
C53 C54 H54A 109.5 . . ?
C49 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C49 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
C56 C55 C60 108.8(8) . . ?
C56 C55 P3 115.1(7) . . ?
C60 C55 P3 113.2(7) . . ?
C56 C55 H55 106.4 . . ?
C60 C55 H55 106.4 . . ?
P3 C55 H55 106.4 . . ?
C57 C56 C55 109.4(8) . . ?
C57 C56 H56A 109.8 . . ?
C55 C56 H56A 109.8 . . ?
C57 C56 H56B 109.8 . . ?
C55 C56 H56B 109.8 . . ?
H56A C56 H56B 108.2 . . ?
C56 C57 C58 112.5(9) . . ?
C56 C57 H57A 109.1 . . ?
C58 C57 H57A 109.1 . . ?
C56 C57 H57B 109.1 . . ?
C58 C57 H57B 109.1 . . ?
H57A C57 H57B 107.8 . . ?
C59 C58 C57 109.4(8) . . ?
C59 C58 H58A 109.8 . . ?
C57 C58 H58A 109.8 . . ?
C59 C58 H58B 109.8 . . ?
C57 C58 H58B 109.8 . . ?
H58A C58 H58B 108.2 . . ?
C60 C59 C58 111.4(8) . . ?
C60 C59 H59A 109.3 . . ?
C58 C59 H59A 109.3 . . ?
C60 C59 H59B 109.3 . . ?
C58 C59 H59B 109.3 . . ?
H59A C59 H59B 108.0 . . ?
C59 C60 C55 109.5(8) . . ?
C59 C60 H60A 109.8 . . ?
C55 C60 H60A 109.8 . . ?
C59 C60 H60B 109.8 . . ?
C55 C60 H60B 109.8 . . ?
H60A C60 H60B 108.2 . . ?
C62 C61 C66 108.6(9) . . ?
C62 C61 P3 116.8(7) . . ?
C66 C61 P3 112.9(6) . . ?
C62 C61 H61 105.9 . . ?
C66 C61 H61 105.9 . . ?
P3 C61 H61 105.9 . . ?
C63 C62 C61 109.5(8) . . ?
C63 C62 H62A 109.8 . . ?
C61 C62 H62A 109.8 . . ?
C63 C62 H62B 109.8 . . ?
C61 C62 H62B 109.8 . . ?
H62A C62 H62B 108.2 . . ?
C64 C63 C62 113.0(10) . . ?
C64 C63 H63A 109.0 . . ?
C62 C63 H63A 109.0 . . ?
C64 C63 H63B 109.0 . . ?
C62 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
C63 C64 C65 111.9(10) . . ?
C63 C64 H64A 109.2 . . ?
C65 C64 H64A 109.2 . . ?
C63 C64 H64B 109.2 . . ?
C65 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
C64 C65 C66 110.8(10) . . ?
C64 C65 H65A 109.5 . . ?
C66 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C66 C65 H65B 109.5 . . ?
H65A C65 H65B 108.1 . . ?
C61 C66 C65 109.6(8) . . ?
C61 C66 H66A 109.8 . . ?
C65 C66 H66A 109.8 . . ?
C61 C66 H66B 109.8 . . ?
C65 C66 H66B 109.8 . . ?
H66A C66 H66B 108.2 . . ?
C68 C67 C72 109.0(8) . . ?
C68 C67 P3 113.3(6) . . ?
C72 C67 P3 116.8(6) . . ?
C68 C67 H67 105.6 . . ?
C72 C67 H67 105.6 . . ?
P3 C67 H67 105.6 . . ?
C67 C68 C69 110.7(8) . . ?
C67 C68 H68A 109.5 . . ?
C69 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C69 C68 H68B 109.5 . . ?
H68A C68 H68B 108.1 . . ?
C70 C69 C68 111.1(9) . . ?
C70 C69 H69A 109.4 . . ?
C68 C69 H69A 109.4 . . ?
C70 C69 H69B 109.4 . . ?
C68 C69 H69B 109.4 . . ?
H69A C69 H69B 108.0 . . ?
C69 C70 C71 111.0(10) . . ?
C69 C70 H70A 109.4 . . ?
C71 C70 H70A 109.4 . . ?
C69 C70 H70B 109.4 . . ?
C71 C70 H70B 109.4 . . ?
H70A C70 H70B 108.0 . . ?
C72 C71 C70 112.2(8) . . ?
C72 C71 H71A 109.2 . . ?
C70 C71 H71A 109.2 . . ?
C72 C71 H71B 109.2 . . ?
C70 C71 H71B 109.2 . . ?
H71A C71 H71B 107.9 . . ?
C71 C72 C67 109.7(7) . . ?
C71 C72 H72A 109.7 . . ?
C67 C72 H72A 109.7 . . ?
C71 C72 H72B 109.7 . . ?
C67 C72 H72B 109.7 . . ?
H72A C72 H72B 108.2 . . ?
F3 B1 F1 106.3 . . ?
F3 B1 F4 119.7 . . ?
F1 B1 F4 109.6 . . ?
F3 B1 F2 63.0 . . ?
F1 B1 F2 93.6 . . ?
F4 B1 F2 67.8 . . ?
F3 F2 B1 44.4 . . ?
F3 F2 F4 85.6 . . ?
B1 F2 F4 46.8 . . ?
B1 F3 F2 72.5 . . ?
B1 F4 F2 65.4 . . ?
F8 B2 F5 156.9 . . ?
F8 B2 F6 78.4 . . ?
F5 B2 F6 78.7 . . ?
F8 B2 F7 83.4 . . ?
F5 B2 F7 96.8 . . ?
F6 B2 F7 97.2 . . ?
B2 F5 F6 56.0 . . ?
B2 F6 F8 41.9 . . ?
B2 F6 F5 45.3 . . ?
F8 F6 F5 87.1 . . ?
B2 F8 F6 59.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ru1 N1 O1 15(4) . . . . ?
P1 Ru1 N1 O1 113(4) . . . . ?
P2 Ru1 N1 O1 -78(4) . . . . ?
I1 Ru1 N1 O1 -163(4) . . . . ?
N1 Ru1 N2 O2 -5(3) . . . . ?
P1 Ru1 N2 O2 -101(3) . . . . ?
P2 Ru1 N2 O2 85(3) . . . . ?
I1 Ru1 N2 O2 173(3) . . . . ?
N4 Ru2 N3 O3 11(5) . . . . ?
P3 Ru2 N3 O3 108(5) . . . . ?
P4 Ru2 N3 O3 -80(5) . . . . ?
I2 Ru2 N3 O3 -169(5) . . . . ?
N3 Ru2 N4 O4 -2(3) . . . . ?
P3 Ru2 N4 O4 -98(2) . . . . ?
P4 Ru2 N4 O4 91(2) . . . . ?
I2 Ru2 N4 O4 178(100) . . . . ?
N1 Ru1 P1 C7 -61.7(4) . . . . ?
N2 Ru1 P1 C7 61.0(4) . . . . ?
P2 Ru1 P1 C7 -153.0(5) . . . . ?
I1 Ru1 P1 C7 176.4(4) . . . . ?
N1 Ru1 P1 C1 55.2(4) . . . . ?
N2 Ru1 P1 C1 177.8(4) . . . . ?
P2 Ru1 P1 C1 -36.2(6) . . . . ?
I1 Ru1 P1 C1 -66.7(3) . . . . ?
N1 Ru1 P1 C13 178.4(5) . . . . ?
N2 Ru1 P1 C13 -58.9(4) . . . . ?
P2 Ru1 P1 C13 87.1(6) . . . . ?
I1 Ru1 P1 C13 56.5(4) . . . . ?
N1 Ru1 P2 C25 171.7(5) . . . . ?
N2 Ru1 P2 C25 49.5(5) . . . . ?
P1 Ru1 P2 C25 -96.6(6) . . . . ?
I1 Ru1 P2 C25 -66.2(4) . . . . ?
N1 Ru1 P2 C19 -65.6(4) . . . . ?
N2 Ru1 P2 C19 172.1(4) . . . . ?
P1 Ru1 P2 C19 26.1(6) . . . . ?
I1 Ru1 P2 C19 56.5(4) . . . . ?
N1 Ru1 P2 C31 51.0(5) . . . . ?
N2 Ru1 P2 C31 -71.2(5) . . . . ?
P1 Ru1 P2 C31 142.8(6) . . . . ?
I1 Ru1 P2 C31 173.2(4) . . . . ?
N4 Ru2 P3 C67 -179.7(5) . . . . ?
N3 Ru2 P3 C67 61.1(5) . . . . ?
P4 Ru2 P3 C67 -63.5(7) . . . . ?
I2 Ru2 P3 C67 -61.8(4) . . . . ?
N4 Ru2 P3 C55 61.2(4) . . . . ?
N3 Ru2 P3 C55 -58.0(4) . . . . ?
P4 Ru2 P3 C55 177.5(6) . . . . ?
I2 Ru2 P3 C55 179.2(3) . . . . ?
N4 Ru2 P3 C61 -56.4(4) . . . . ?
N3 Ru2 P3 C61 -175.6(4) . . . . ?
P4 Ru2 P3 C61 59.9(6) . . . . ?
I2 Ru2 P3 C61 61.6(3) . . . . ?
N4 Ru2 P4 C49 -169.7(5) . . . . ?
N3 Ru2 P4 C49 -51.0(5) . . . . ?
P3 Ru2 P4 C49 73.6(7) . . . . ?
I2 Ru2 P4 C49 71.9(4) . . . . ?
N4 Ru2 P4 C43 70.1(4) . . . . ?
N3 Ru2 P4 C43 -171.1(4) . . . . ?
P3 Ru2 P4 C43 -46.6(7) . . . . ?
I2 Ru2 P4 C43 -48.3(4) . . . . ?
N4 Ru2 P4 C37 -48.0(4) . . . . ?
N3 Ru2 P4 C37 70.8(4) . . . . ?
P3 Ru2 P4 C37 -164.6(6) . . . . ?
I2 Ru2 P4 C37 -166.3(4) . . . . ?
C7 P1 C1 C6 -139.1(7) . . . . ?
C13 P1 C1 C6 -28.0(8) . . . . ?
Ru1 P1 C1 C6 99.5(7) . . . . ?
C7 P1 C1 C2 96.9(8) . . . . ?
C13 P1 C1 C2 -152.0(7) . . . . ?
Ru1 P1 C1 C2 -24.5(8) . . . . ?
C6 C1 C2 C3 59.2(11) . . . . ?
P1 C1 C2 C3 -172.5(7) . . . . ?
C1 C2 C3 C4 -60.7(13) . . . . ?
C2 C3 C4 C5 59.6(14) . . . . ?
C3 C4 C5 C6 -58.2(14) . . . . ?
C4 C5 C6 C1 57.5(13) . . . . ?
C2 C1 C6 C5 -57.2(11) . . . . ?
P1 C1 C6 C5 175.1(8) . . . . ?
C1 P1 C7 C8 176.9(7) . . . . ?
C13 P1 C7 C8 66.3(9) . . . . ?
Ru1 P1 C7 C8 -58.0(8) . . . . ?
C1 P1 C7 C12 -56.6(8) . . . . ?
C13 P1 C7 C12 -167.2(7) . . . . ?
Ru1 P1 C7 C12 68.5(8) . . . . ?
C12 C7 C8 C9 58.8(11) . . . . ?
P1 C7 C8 C9 -171.3(7) . . . . ?
C7 C8 C9 C10 -56.6(12) . . . . ?
C8 C9 C10 C11 52.2(12) . . . . ?
C9 C10 C11 C12 -52.3(12) . . . . ?
C10 C11 C12 C7 55.0(12) . . . . ?
C8 C7 C12 C11 -57.5(11) . . . . ?
P1 C7 C12 C11 172.9(7) . . . . ?
C7 P1 C13 C14 -86.4(8) . . . . ?
C1 P1 C13 C14 165.1(7) . . . . ?
Ru1 P1 C13 C14 36.1(8) . . . . ?
C7 P1 C13 C18 39.6(8) . . . . ?
C1 P1 C13 C18 -69.0(8) . . . . ?
Ru1 P1 C13 C18 162.0(6) . . . . ?
C18 C13 C14 C15 59.1(10) . . . . ?
P1 C13 C14 C15 -173.6(7) . . . . ?
C13 C14 C15 C16 -56.9(11) . . . . ?
C14 C15 C16 C17 53.9(12) . . . . ?
C15 C16 C17 C18 -53.1(12) . . . . ?
C16 C17 C18 C13 56.0(12) . . . . ?
C14 C13 C18 C17 -58.6(11) . . . . ?
P1 C13 C18 C17 172.1(8) . . . . ?
C25 P2 C19 C20 -63.3(8) . . . . ?
C31 P2 C19 C20 48.6(8) . . . . ?
Ru1 P2 C19 C20 167.4(6) . . . . ?
C25 P2 C19 C24 170.1(7) . . . . ?
C31 P2 C19 C24 -78.0(8) . . . . ?
Ru1 P2 C19 C24 40.8(8) . . . . ?
C24 C19 C20 C21 -58.1(11) . . . . ?
P2 C19 C20 C21 172.4(8) . . . . ?
C19 C20 C21 C22 57.8(14) . . . . ?
C20 C21 C22 C23 -55.0(15) . . . . ?
C21 C22 C23 C24 52.9(14) . . . . ?
C22 C23 C24 C19 -54.7(12) . . . . ?
C20 C19 C24 C23 56.9(11) . . . . ?
P2 C19 C24 C23 -174.6(7) . . . . ?
C19 P2 C25 C30 -168.0(9) . . . . ?
C31 P2 C25 C30 79.9(9) . . . . ?
Ru1 P2 C25 C30 -42.8(10) . . . . ?
C19 P2 C25 C26 -40.5(10) . . . . ?
C31 P2 C25 C26 -152.6(8) . . . . ?
Ru1 P2 C25 C26 84.7(9) . . . . ?
C30 C25 C26 C27 -56.4(14) . . . . ?
P2 C25 C26 C27 174.0(9) . . . . ?
C25 C26 C27 C28 55.1(15) . . . . ?
C26 C27 C28 C29 -55.1(15) . . . . ?
C27 C28 C29 C30 57.4(15) . . . . ?
C26 C25 C30 C29 56.9(14) . . . . ?
P2 C25 C30 C29 -172.1(10) . . . . ?
C28 C29 C30 C25 -59.0(16) . . . . ?
C25 P2 C31 C36 28.9(11) . . . . ?
C19 P2 C31 C36 -83.3(10) . . . . ?
Ru1 P2 C31 C36 156.7(8) . . . . ?
C25 P2 C31 C32 -102.1(9) . . . . ?
C19 P2 C31 C32 145.7(9) . . . . ?
Ru1 P2 C31 C32 25.8(10) . . . . ?
C36 C31 C32 C33 55.7(16) . . . . ?
P2 C31 C32 C33 -170.8(10) . . . . ?
C31 C32 C33 C34 -57.1(17) . . . . ?
C32 C33 C34 C35 56(2) . . . . ?
C33 C34 C35 C36 -54(2) . . . . ?
C32 C31 C36 C35 -52.8(16) . . . . ?
P2 C31 C36 C35 174.6(11) . . . . ?
C34 C35 C36 C31 52(2) . . . . ?
C49 P4 C37 C38 93.4(9) . . . . ?
C43 P4 C37 C38 -154.3(8) . . . . ?
Ru2 P4 C37 C38 -33.8(9) . . . . ?
C49 P4 C37 C42 -31.7(10) . . . . ?
C43 P4 C37 C42 80.6(9) . . . . ?
Ru2 P4 C37 C42 -158.8(8) . . . . ?
C42 C37 C38 C39 -60.7(12) . . . . ?
P4 C37 C38 C39 172.8(8) . . . . ?
C37 C38 C39 C40 58.6(15) . . . . ?
C38 C39 C40 C41 -55.2(16) . . . . ?
C39 C40 C41 C42 58.5(16) . . . . ?
C40 C41 C42 C37 -60.6(15) . . . . ?
C38 C37 C42 C41 59.9(13) . . . . ?
P4 C37 C42 C41 -170.7(10) . . . . ?
C49 P4 C43 C44 -172.9(8) . . . . ?
C37 P4 C43 C44 72.2(9) . . . . ?
Ru2 P4 C43 C44 -45.6(9) . . . . ?
C49 P4 C43 C48 58.8(9) . . . . ?
C37 P4 C43 C48 -56.1(9) . . . . ?
Ru2 P4 C43 C48 -173.9(7) . . . . ?
C48 C43 C44 C45 -54.3(14) . . . . ?
P4 C43 C44 C45 176.2(9) . . . . ?
C43 C44 C45 C46 50.5(15) . . . . ?
C44 C45 C46 C47 -52.5(18) . . . . ?
C45 C46 C47 C48 57(2) . . . . ?
C46 C47 C48 C43 -59.7(18) . . . . ?
C44 C43 C48 C47 57.8(14) . . . . ?
P4 C43 C48 C47 -173.5(10) . . . . ?
C43 P4 C49 C54 50.1(10) . . . . ?
C37 P4 C49 C54 164.7(8) . . . . ?
Ru2 P4 C49 C54 -73.9(9) . . . . ?
C43 P4 C49 C50 177.4(7) . . . . ?
C37 P4 C49 C50 -68.0(9) . . . . ?
Ru2 P4 C49 C50 53.4(8) . . . . ?
C54 C49 C50 C51 -58.7(12) . . . . ?
P4 C49 C50 C51 169.6(8) . . . . ?
C49 C50 C51 C52 57.5(14) . . . . ?
C50 C51 C52 C53 -55.7(14) . . . . ?
C51 C52 C53 C54 53.9(14) . . . . ?
C52 C53 C54 C49 -55.4(14) . . . . ?
C50 C49 C54 C53 56.4(13) . . . . ?
P4 C49 C54 C53 -175.7(9) . . . . ?
C67 P3 C55 C56 -68.8(8) . . . . ?
C61 P3 C55 C56 -178.8(7) . . . . ?
Ru2 P3 C55 C56 53.4(8) . . . . ?
C67 P3 C55 C60 165.2(7) . . . . ?
C61 P3 C55 C60 55.2(7) . . . . ?
Ru2 P3 C55 C60 -72.6(7) . . . . ?
C60 C55 C56 C57 -59.2(10) . . . . ?
P3 C55 C56 C57 172.6(7) . . . . ?
C55 C56 C57 C58 58.5(12) . . . . ?
C56 C57 C58 C59 -56.1(12) . . . . ?
C57 C58 C59 C60 56.3(11) . . . . ?
C58 C59 C60 C55 -59.2(11) . . . . ?
C56 C55 C60 C59 60.0(10) . . . . ?
P3 C55 C60 C59 -170.7(7) . . . . ?
C67 P3 C61 C62 23.9(8) . . . . ?
C55 P3 C61 C62 134.3(8) . . . . ?
Ru2 P3 C61 C62 -102.3(7) . . . . ?
C67 P3 C61 C66 150.8(6) . . . . ?
C55 P3 C61 C66 -98.7(7) . . . . ?
Ru2 P3 C61 C66 24.6(7) . . . . ?
C66 C61 C62 C63 59.3(11) . . . . ?
P3 C61 C62 C63 -171.8(8) . . . . ?
C61 C62 C63 C64 -58.3(13) . . . . ?
C62 C63 C64 C65 55.6(14) . . . . ?
C63 C64 C65 C66 -54.1(14) . . . . ?
C62 C61 C66 C65 -59.1(10) . . . . ?
P3 C61 C66 C65 169.7(7) . . . . ?
C64 C65 C66 C61 56.4(12) . . . . ?
C55 P3 C67 C68 -35.9(9) . . . . ?
C61 P3 C67 C68 70.8(8) . . . . ?
Ru2 P3 C67 C68 -158.5(7) . . . . ?
C55 P3 C67 C72 92.1(7) . . . . ?
C61 P3 C67 C72 -161.2(6) . . . . ?
Ru2 P3 C67 C72 -30.5(7) . . . . ?
C72 C67 C68 C69 59.0(11) . . . . ?
P3 C67 C68 C69 -169.1(8) . . . . ?
C67 C68 C69 C70 -56.8(13) . . . . ?
C68 C69 C70 C71 53.5(13) . . . . ?
C69 C70 C71 C72 -55.1(12) . . . . ?
C70 C71 C72 C67 57.7(10) . . . . ?
C68 C67 C72 C71 -59.4(9) . . . . ?
P3 C67 C72 C71 170.6(6) . . . . ?
F1 B1 F2 F3 -106.4 . . . . ?
F4 B1 F2 F3 143.9 . . . . ?
F3 B1 F2 F4 -143.9 . . . . ?
F1 B1 F2 F4 109.7 . . . . ?
F1 B1 F3 F2 85.7 . . . . ?
F4 B1 F3 F2 -38.9 . . . . ?
F4 F2 F3 B1 25.5 . . . . ?
F3 B1 F4 F2 37.2 . . . . ?
F1 B1 F4 F2 -85.8 . . . . ?
F3 F2 F4 B1 -24.4 . . . . ?
F8 B2 F5 F6 -6.8 . . . . ?
F7 B2 F5 F6 -96.1 . . . . ?
F5 B2 F6 F8 -177.3 . . . . ?
F7 B2 F6 F8 -81.7 . . . . ?
F8 B2 F6 F5 177.3 . . . . ?
F7 B2 F6 F5 95.5 . . . . ?
B2 F5 F6 F8 1.8 . . . . ?
F5 B2 F8 F6 6.8 . . . . ?
F7 B2 F8 F6 98.8 . . . . ?
F5 F6 F8 B2 -1.9 . . . . ?

_audit_block_code                Ru_I_(NO)2_(PCy3)2_BF4_qo129_gallien
_audit_creation_method           'form98_non/compatible with shelxl97-2'

_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H66 I N2 O2 P2 Ru, B F4'
_chemical_formula_sum            'C36 H66 B F4 I N2 O2 P2 Ru'
_chemical_formula_weight         935.63 #?# (Cohen, 1996)
_chemical_melting_point          ? #?# in K!

_cell_formula_units_Z            8 #?# adjust to _chemical_formula_[]

_exptl_crystal_density_diffrn    1.401
#?# include sigma (s) from: s(rho)=s(V)/V*rho
_exptl_crystal_F_000             3840 #?# check!
_database_code_depnum_ccdc_archive 'CCDC 986283'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_qq031

_audit_update_record             
;
11-February-2014
;
_chemical_name_common            '[RuBr(NO)2(PCy3)2]BF4_EtOH_0.5(H2O)'
_chemical_compound_source        ?

_exptl_crystal_description       block #?# e.g.: needle, 
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.109 #?# in millimeters
_exptl_crystal_size_mid          0.105 #?# in millimeters
_exptl_crystal_size_min          0.088 #?# in millimeters
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_meas      ?
_exptl_special_details           ?
_audit_creation_date             ? #?# style: 18-Aug-1998

_diffrn_ambient_temperature      293(2) #?# in K
_diffrn_source_type              'Bruker I\mS'
_diffrn_source_power             50 #?# in W
_diffrn_source_voltage           50 #?# in kV
_diffrn_source_current           1 #?# in mA
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8Quest'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_detector_area_resol_mean 10.4167


_cell_length_a                   10.152(4)
_cell_length_b                   13.095(5)
_cell_length_c                   18.857(7)
_cell_angle_alpha                95.262(14)
_cell_angle_beta                 102.251(18)
_cell_angle_gamma                109.874(19)
_cell_volume                     2267.0(15)
_cell_measurement_temperature    293(2) #?# in K
_cell_measurement_reflns_used    134
_cell_measurement_theta_min      2.2541
_cell_measurement_theta_max      22.5473
_cell_special_details            ?

_exptl_absorpt_coefficient_mu    1.351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5860
_exptl_absorpt_correction_T_max  0.6463
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'

_diffrn_reflns_number            60261 #xl
_diffrn_reflns_av_R_equivalents  0.0861 #xl
_diffrn_reflns_av_sigmaI/netI    0.0551 #xl
_diffrn_reflns_limit_h_min       -12 #xl
_diffrn_reflns_limit_h_max       12 #xl
_diffrn_reflns_limit_k_min       -15 #xl
_diffrn_reflns_limit_k_max       16 #xl
_diffrn_reflns_limit_l_min       -23 #xl
_diffrn_reflns_limit_l_max       23 #xl
_diffrn_reflns_theta_min         2.37 #xl
_diffrn_reflns_theta_max         25.71 #xl
_diffrn_measured_fraction_theta_max 0.991 #xl
_diffrn_reflns_theta_full        25.80 #xl
_diffrn_measured_fraction_theta_full 0.991 #xl


_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_reflns_number_total             8641 #xl
_reflns_number_gt                6360 #xl
_reflns_threshold_expression     >2sigma(I) #xl
_reflns_special_details          ?
#?# "A description of reflection data not covered by the other data
#?# names. It should include details of the Friedel pairs."

_refine_ls_structure_factor_coef Fsqd #xl
_refine_ls_matrix_type           full #xl
_refine_ls_weighting_scheme      calc #xl
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0894P)²+9.9866P] where P=(Fo²+2Fc²)/3' #xl
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none #xl
_refine_ls_extinction_coef       ? #xl
_refine_ls_abs_structure_details ? #xl
_refine_ls_abs_structure_Flack   ? #xl
_refine_ls_number_reflns         8641 #xl
_refine_ls_number_parameters     432 #xl
_refine_ls_number_restraints     0 #xl
_refine_ls_R_factor_all          0.0977 #xl
_refine_ls_R_factor_gt           0.0656 #xl
_refine_ls_wR_factor_ref         0.1868 #xl
_refine_ls_wR_factor_gt          0.1685 #xl
_refine_ls_goodness_of_fit_ref   1.064 #xl
_refine_ls_restrained_S_all      1.064 #xl
_refine_ls_shift/su_max          0.001 #xl
_refine_ls_shift/su_mean         0.000 #xl
_refine_diff_density_max         1.274 #xl
_refine_diff_density_min         -1.396 #xl
_refine_diff_density_rms         0.138 #xl

_refine_special_details          
;
The counterion and one of the cyclohexyl rings on P2 (C32-C36) are disordered. 
Thus, the disordered atoms were divided into two groups using the PART 
instruction. The atoms of both parts were refined only isotropically.
;



_computing_data_collection       'Bruker Instrument Service v3.0.21'
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'


_computing_structure_refinement  
;
Sheldrick, G. M. (2008).
Acta Cryst. A64, 112--122.
;

_computing_molecular_graphics    ?


_computing_publication_material  ?


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 0.47651(5) 0.48906(4) 0.26842(3) 0.02461(16) Uani 1 1 d . B .
Br2 Br 0.53994(8) 0.56741(6) 0.40311(4) 0.0434(2) Uani 1 1 d . . .
P1 P 0.32555(17) 0.32464(12) 0.30728(8) 0.0241(3) Uani 1 1 d . . .
P2 P 0.59659(18) 0.68024(12) 0.25011(9) 0.0277(4) Uani 1 1 d . . .
F1 F 0.7034(9) 0.1989(7) 0.2319(4) 0.122(2) Uiso 0.56(2) 1 d P A 1
F2 F 0.8434(14) 0.0996(11) 0.2420(10) 0.095(4) Uiso 0.56(2) 1 d P A 1
F3 F 0.6149(16) 0.0143(11) 0.2129(8) 0.103(5) Uiso 0.56(2) 1 d P A 1
F4 F 0.703(2) 0.0994(15) 0.3241(11) 0.140(7) Uiso 0.56(2) 1 d P A 1
F1B F 0.7034(9) 0.1989(7) 0.2319(4) 0.122(2) Uiso 0.44(2) 1 d P A 2
F2B F 0.691(4) 0.033(2) 0.1831(18) 0.190(13) Uiso 0.44(2) 1 d P A 2
F3B F 0.8713(17) 0.1207(13) 0.2839(12) 0.089(5) Uiso 0.44(2) 1 d P A 2
F4B F 0.616(2) 0.0465(15) 0.2729(11) 0.108(7) Uiso 0.44(2) 1 d P A 2
O1 O 0.3004(7) 0.4386(5) 0.1192(3) 0.0689(18) Uani 1 1 d . B .
O2 O 0.6618(6) 0.3981(4) 0.2177(3) 0.0542(14) Uani 1 1 d . B .
N1 N 0.3668(7) 0.4561(4) 0.1777(3) 0.0430(15) Uani 1 1 d . . .
N2 N 0.6250(6) 0.4407(4) 0.2616(3) 0.0360(13) Uani 1 1 d . . .
B1 B 0.7287(15) 0.1065(11) 0.2546(7) 0.076(3) Uiso 1 1 d . . .
C1 C 0.4224(6) 0.2841(5) 0.3876(3) 0.0270(13) Uani 1 1 d . . .
H1 H 0.4273 0.3341 0.4310 0.032 Uiso 1 1 calc R . .
C2 C 0.5813(7) 0.2992(6) 0.3901(4) 0.0373(15) Uani 1 1 d . . .
H2A H 0.5834 0.2501 0.3490 0.045 Uiso 1 1 calc R . .
H2B H 0.6343 0.3745 0.3857 0.045 Uiso 1 1 calc R . .
C3 C 0.6541(8) 0.2739(6) 0.4630(4) 0.0449(18) Uani 1 1 d . . .
H3A H 0.7518 0.2798 0.4628 0.054 Uiso 1 1 calc R . .
H3B H 0.6605 0.3278 0.5038 0.054 Uiso 1 1 calc R . .
C4 C 0.5692(9) 0.1592(6) 0.4740(4) 0.0495(19) Uani 1 1 d . . .
H4A H 0.5707 0.1050 0.4358 0.059 Uiso 1 1 calc R . .
H4B H 0.6150 0.1467 0.5213 0.059 Uiso 1 1 calc R . .
C5 C 0.4144(8) 0.1446(6) 0.4712(4) 0.0435(17) Uani 1 1 d . . .
H5A H 0.4126 0.1941 0.5122 0.052 Uiso 1 1 calc R . .
H5B H 0.3618 0.0696 0.4763 0.052 Uiso 1 1 calc R . .
C6 C 0.3393(7) 0.1684(5) 0.3986(4) 0.0355(15) Uani 1 1 d . . .
H6A H 0.3335 0.1148 0.3578 0.043 Uiso 1 1 calc R . .
H6B H 0.2413 0.1613 0.3992 0.043 Uiso 1 1 calc R . .
C7 C 0.2406(7) 0.2010(5) 0.2345(3) 0.0333(14) Uani 1 1 d . . .
H7 H 0.2001 0.1397 0.2594 0.040 Uiso 1 1 calc R . .
C8 C 0.3516(8) 0.1732(6) 0.2016(4) 0.0484(19) Uani 1 1 d . . .
H8A H 0.4312 0.1741 0.2409 0.058 Uiso 1 1 calc R . .
H8B H 0.3904 0.2283 0.1727 0.058 Uiso 1 1 calc R . .
C9 C 0.2801(11) 0.0585(7) 0.1520(5) 0.064(2) Uani 1 1 d . . .
H9A H 0.3502 0.0433 0.1291 0.077 Uiso 1 1 calc R . .
H9B H 0.2500 0.0027 0.1819 0.077 Uiso 1 1 calc R . .
C10 C 0.1499(10) 0.0525(7) 0.0928(4) 0.059(2) Uani 1 1 d . . .
H10A H 0.1020 -0.0224 0.0654 0.071 Uiso 1 1 calc R . .
H10B H 0.1826 0.1004 0.0587 0.071 Uiso 1 1 calc R . .
C11 C 0.0406(9) 0.0864(7) 0.1243(5) 0.061(2) Uani 1 1 d . . .
H11A H -0.0358 0.0880 0.0841 0.073 Uiso 1 1 calc R . .
H11B H -0.0033 0.0323 0.1526 0.073 Uiso 1 1 calc R . .
C12 C 0.1136(8) 0.1995(6) 0.1736(4) 0.0485(19) Uani 1 1 d . . .
H12A H 0.0438 0.2170 0.1954 0.058 Uiso 1 1 calc R . .
H12B H 0.1484 0.2551 0.1443 0.058 Uiso 1 1 calc R . .
C13 C 0.1694(7) 0.3470(5) 0.3316(3) 0.0298(13) Uani 1 1 d . . .
H13 H 0.0860 0.2773 0.3138 0.036 Uiso 1 1 calc R . .
C14 C 0.1850(8) 0.3799(6) 0.4138(4) 0.0391(16) Uani 1 1 d . . .
H14A H 0.2040 0.3239 0.4400 0.047 Uiso 1 1 calc R . .
H14B H 0.2664 0.4491 0.4335 0.047 Uiso 1 1 calc R . .
C15 C 0.0471(9) 0.3922(7) 0.4255(4) 0.0507(19) Uani 1 1 d . . .
H15A H -0.0321 0.3211 0.4097 0.061 Uiso 1 1 calc R . .
H15B H 0.0601 0.4152 0.4777 0.061 Uiso 1 1 calc R . .
C16 C 0.0075(9) 0.4743(7) 0.3842(5) 0.056(2) Uani 1 1 d . . .
H16A H 0.0814 0.5472 0.4039 0.067 Uiso 1 1 calc R . .
H16B H -0.0837 0.4760 0.3913 0.067 Uiso 1 1 calc R . .
C17 C -0.0068(8) 0.4464(7) 0.3024(4) 0.051(2) Uani 1 1 d . . .
H17A H -0.0247 0.5042 0.2780 0.061 Uiso 1 1 calc R . .
H17B H -0.0888 0.3779 0.2813 0.061 Uiso 1 1 calc R . .
C18 C 0.1319(8) 0.4343(6) 0.2895(4) 0.0422(17) Uani 1 1 d . . .
H18A H 0.2119 0.5049 0.3060 0.051 Uiso 1 1 calc R . .
H18B H 0.1187 0.4123 0.2371 0.051 Uiso 1 1 calc R . .
C19 C 0.7546(7) 0.7613(5) 0.3275(4) 0.0340(14) Uani 1 1 d . B .
H19 H 0.7155 0.7624 0.3707 0.041 Uiso 1 1 calc R . .
C20 C 0.8263(8) 0.8824(5) 0.3224(5) 0.0475(18) Uani 1 1 d . . .
H20A H 0.7533 0.9151 0.3116 0.057 Uiso 1 1 calc R B .
H20B H 0.8744 0.8883 0.2828 0.057 Uiso 1 1 calc R . .
C21 C 0.9371(9) 0.9439(6) 0.3957(5) 0.059(2) Uani 1 1 d . B .
H21A H 0.9838 1.0207 0.3922 0.070 Uiso 1 1 calc R . .
H21B H 0.8875 0.9414 0.4345 0.070 Uiso 1 1 calc R . .
C22 C 1.0506(8) 0.8937(7) 0.4151(5) 0.057(2) Uani 1 1 d . . .
H22A H 1.1061 0.9018 0.3785 0.068 Uiso 1 1 calc R B .
H22B H 1.1168 0.9322 0.4626 0.068 Uiso 1 1 calc R . .
C23 C 0.9798(9) 0.7731(7) 0.4178(5) 0.056(2) Uani 1 1 d . B .
H23A H 0.9340 0.7662 0.4583 0.067 Uiso 1 1 calc R . .
H23B H 1.0539 0.7413 0.4275 0.067 Uiso 1 1 calc R . .
C24 C 0.8665(8) 0.7085(6) 0.3464(4) 0.0462(18) Uani 1 1 d . . .
H24A H 0.9133 0.7075 0.3067 0.055 Uiso 1 1 calc R B .
H24B H 0.8191 0.6329 0.3520 0.055 Uiso 1 1 calc R . .
C25 C 0.4717(7) 0.7549(5) 0.2426(3) 0.0311(14) Uani 1 1 d . B .
H25 H 0.5186 0.8240 0.2263 0.037 Uiso 1 1 calc R . .
C26 C 0.4384(8) 0.7859(6) 0.3153(4) 0.0408(16) Uani 1 1 d . . .
H26A H 0.3912 0.7193 0.3332 0.049 Uiso 1 1 calc R B .
H26B H 0.5282 0.8292 0.3520 0.049 Uiso 1 1 calc R . .
C27 C 0.3397(9) 0.8524(7) 0.3043(4) 0.052(2) Uani 1 1 d . B .
H27A H 0.3165 0.8684 0.3504 0.063 Uiso 1 1 calc R . .
H27B H 0.3909 0.9221 0.2910 0.063 Uiso 1 1 calc R . .
C28 C 0.2000(9) 0.7904(7) 0.2446(5) 0.060(2) Uani 1 1 d . . .
H28A H 0.1437 0.7244 0.2601 0.072 Uiso 1 1 calc R B .
H28B H 0.1428 0.8365 0.2372 0.072 Uiso 1 1 calc R . .
C29 C 0.2319(9) 0.7593(7) 0.1741(5) 0.058(2) Uani 1 1 d . B .
H29A H 0.2802 0.8256 0.1563 0.070 Uiso 1 1 calc R . .
H29B H 0.1416 0.7170 0.1374 0.070 Uiso 1 1 calc R . .
C30 C 0.3279(8) 0.6912(6) 0.1839(4) 0.0463(18) Uani 1 1 d . . .
H30A H 0.3480 0.6732 0.1373 0.056 Uiso 1 1 calc R B .
H30B H 0.2771 0.6226 0.1986 0.056 Uiso 1 1 calc R . .
C31 C 0.6511(10) 0.6836(6) 0.1624(4) 0.051(2) Uani 0.594(14) 1 d P B 1
H31 H 0.5648 0.6384 0.1230 0.062 Uiso 0.594(14) 1 calc PR B 1
C32 C 0.7069(18) 0.7966(11) 0.1425(8) 0.043(3) Uiso 0.594(14) 1 d P B 1
H32A H 0.8087 0.8347 0.1677 0.052 Uiso 0.594(14) 1 calc PR B 1
H32B H 0.6532 0.8402 0.1568 0.052 Uiso 0.594(14) 1 calc PR B 1
C33 C 0.684(2) 0.7786(15) 0.0506(10) 0.070(5) Uiso 0.594(14) 1 d P B 1
H33A H 0.5897 0.7244 0.0240 0.083 Uiso 0.594(14) 1 calc PR B 1
H33B H 0.7006 0.8472 0.0318 0.083 Uiso 0.594(14) 1 calc PR B 1
C34 C 0.8156(19) 0.7324(12) 0.0504(9) 0.054(4) Uiso 0.594(14) 1 d P B 1
H34A H 0.8258 0.7208 0.0006 0.065 Uiso 0.594(14) 1 calc PR B 1
H34B H 0.9064 0.7865 0.0811 0.065 Uiso 0.594(14) 1 calc PR B 1
C35 C 0.785(2) 0.6303(13) 0.0780(9) 0.058(4) Uiso 0.594(14) 1 d P B 1
H35A H 0.8638 0.6047 0.0785 0.070 Uiso 0.594(14) 1 calc PR B 1
H35B H 0.6974 0.5751 0.0451 0.070 Uiso 0.594(14) 1 calc PR B 1
C36 C 0.7630(15) 0.6427(12) 0.1568(8) 0.055(4) Uiso 0.594(14) 1 d P B 1
H36A H 0.7397 0.5714 0.1722 0.066 Uiso 0.594(14) 1 calc PR B 1
H36B H 0.8535 0.6926 0.1904 0.066 Uiso 0.594(14) 1 calc PR B 1
C31B C 0.6511(10) 0.6836(6) 0.1624(4) 0.051(2) Uani 0.406(14) 1 d P B 2
H31B H 0.7565 0.7057 0.1803 0.062 Uiso 0.406(14) 1 calc PR B 2
C32B C 0.640(2) 0.7841(13) 0.1236(9) 0.026(4) Uiso 0.406(14) 1 d P B 2
H32C H 0.6574 0.8483 0.1596 0.032 Uiso 0.406(14) 1 calc PR B 2
H32D H 0.5457 0.7645 0.0891 0.032 Uiso 0.406(14) 1 calc PR B 2
C33B C 0.776(3) 0.8067(18) 0.0786(13) 0.057(6) Uiso 0.406(14) 1 d P B 2
H33C H 0.7860 0.8707 0.0550 0.068 Uiso 0.406(14) 1 calc PR B 2
H33D H 0.8680 0.8192 0.1132 0.068 Uiso 0.406(14) 1 calc PR B 2
C34B C 0.737(3) 0.714(2) 0.0268(14) 0.066(7) Uiso 0.406(14) 1 d P B 2
H34C H 0.8125 0.7241 0.0011 0.079 Uiso 0.406(14) 1 calc PR B 2
H34D H 0.6492 0.7072 -0.0091 0.079 Uiso 0.406(14) 1 calc PR B 2
C35B C 0.709(3) 0.5998(18) 0.0558(12) 0.050(5) Uiso 0.406(14) 1 d P B 2
H35C H 0.6611 0.5396 0.0140 0.059 Uiso 0.406(14) 1 calc PR B 2
H35D H 0.8016 0.5958 0.0789 0.059 Uiso 0.406(14) 1 calc PR B 2
C36B C 0.6151(9) 0.5839(6) 0.1119(4) 0.065(7) Uiso 0.406(14) 1 d P B 2
H36C H 0.5135 0.5583 0.0854 0.078 Uiso 0.406(14) 1 calc PR B 2
H36D H 0.6288 0.5275 0.1394 0.078 Uiso 0.406(14) 1 calc PR B 2
C38 C 0.9481(9) 0.3933(6) 0.0679(4) 0.109(4) Uiso 1 1 d R . .
H38A H 0.9312 0.4132 0.0200 0.163 Uiso 1 1 calc R . .
H38B H 1.0133 0.3543 0.0713 0.163 Uiso 1 1 calc R . .
H38C H 0.9902 0.4589 0.1050 0.163 Uiso 1 1 calc R . .
C37 C 0.8045(9) 0.3196(6) 0.0799(4) 0.166(7) Uiso 1 1 d R . .
H37A H 0.8126 0.3406 0.1318 0.199 Uiso 1 1 calc R . .
H37B H 0.8067 0.2459 0.0743 0.199 Uiso 1 1 calc R . .
O3 O 0.6420(9) 0.3038(6) 0.0388(4) 0.193(6) Uiso 1 1 d R . .
H3 H 0.6404 0.3622 0.0271 0.289 Uiso 1 1 calc R . .
O91 O 0.6493(9) 0.1215(6) -0.0020(4) 0.138(7) Uiso 0.50 1 d PR . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 1.756(6) . ?
Ru1 N2 1.845(6) . ?
Ru1 P1 2.4585(17) . ?
Ru1 P2 2.4769(18) . ?
Ru1 Br2 2.5092(12) . ?
P1 C7 1.841(6) . ?
P1 C13 1.846(6) . ?
P1 C1 1.848(6) . ?
P2 C25 1.837(6) . ?
P2 C19 1.842(7) . ?
P2 C31 1.852(7) . ?
F1 B1 1.405(14) . ?
F2 B1 1.266(17) . ?
F3 B1 1.380(19) . ?
F4 B1 1.39(2) . ?
F2B B1 1.48(3) . ?
F3B B1 1.38(2) . ?
F4B B1 1.29(2) . ?
O1 N1 1.120(8) . ?
O2 N2 1.151(7) . ?
C1 C6 1.521(8) . ?
C1 C2 1.547(8) . ?
C2 C3 1.538(9) . ?
C3 C4 1.514(11) . ?
C4 C5 1.507(11) . ?
C5 C6 1.533(9) . ?
C7 C8 1.524(10) . ?
C7 C12 1.527(10) . ?
C8 C9 1.540(10) . ?
C9 C10 1.513(12) . ?
C10 C11 1.533(12) . ?
C11 C12 1.521(10) . ?
C13 C14 1.531(9) . ?
C13 C18 1.554(9) . ?
C14 C15 1.521(10) . ?
C15 C16 1.496(11) . ?
C16 C17 1.517(11) . ?
C17 C18 1.536(9) . ?
C19 C24 1.518(10) . ?
C19 C20 1.525(9) . ?
C20 C21 1.531(11) . ?
C21 C22 1.508(12) . ?
C22 C23 1.507(12) . ?
C23 C24 1.525(11) . ?
C25 C26 1.532(9) . ?
C25 C30 1.539(9) . ?
C26 C27 1.531(10) . ?
C27 C28 1.520(12) . ?
C28 C29 1.488(12) . ?
C29 C30 1.524(10) . ?
C31 C36 1.428(15) . ?
C31 C32 1.509(15) . ?
C32 C33 1.68(2) . ?
C33 C34 1.64(2) . ?
C34 C35 1.44(2) . ?
C35 C36 1.55(2) . ?
C32B C33B 1.73(3) . ?
C33B C34B 1.37(3) . ?
C34B C35B 1.59(3) . ?
C35B C36B 1.55(2) . ?
C38 C37 1.5269 . ?
C37 O3 1.6005 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N2 104.1(3) . . ?
N1 Ru1 P1 94.64(18) . . ?
N2 Ru1 P1 96.68(16) . . ?
N1 Ru1 P2 89.75(18) . . ?
N2 Ru1 P2 97.16(16) . . ?
P1 Ru1 P2 163.99(5) . . ?
N1 Ru1 Br2 153.0(2) . . ?
N2 Ru1 Br2 102.83(19) . . ?
P1 Ru1 Br2 82.27(5) . . ?
P2 Ru1 Br2 86.84(5) . . ?
C7 P1 C13 103.5(3) . . ?
C7 P1 C1 106.4(3) . . ?
C13 P1 C1 107.2(3) . . ?
C7 P1 Ru1 114.2(2) . . ?
C13 P1 Ru1 110.5(2) . . ?
C1 P1 Ru1 114.22(19) . . ?
C25 P2 C19 106.4(3) . . ?
C25 P2 C31 104.8(3) . . ?
C19 P2 C31 109.8(4) . . ?
C25 P2 Ru1 111.0(2) . . ?
C19 P2 Ru1 112.5(2) . . ?
C31 P2 Ru1 112.0(2) . . ?
O1 N1 Ru1 177.3(6) . . ?
O2 N2 Ru1 139.3(6) . . ?
F2 B1 F4B 138.8(15) . . ?
F2 B1 F3B 33.5(8) . . ?
F4B B1 F3B 128.2(15) . . ?
F2 B1 F3 106.7(13) . . ?
F4B B1 F3 51.8(10) . . ?
F3B B1 F3 129.7(13) . . ?
F2 B1 F4 121.0(15) . . ?
F4B B1 F4 49.9(10) . . ?
F3B B1 F4 90.1(13) . . ?
F3 B1 F4 100.3(13) . . ?
F2 B1 F1 112.3(12) . . ?
F4B B1 F1 107.9(13) . . ?
F3B B1 F1 116.2(12) . . ?
F3 B1 F1 107.0(11) . . ?
F4 B1 F1 108.1(12) . . ?
F2 B1 F2B 70.9(14) . . ?
F4B B1 F2B 93.4(17) . . ?
F3B B1 F2B 102.7(16) . . ?
F3 B1 F2B 41.9(13) . . ?
F4 B1 F2B 138.2(18) . . ?
F1 B1 F2B 101.5(15) . . ?
C6 C1 C2 110.5(5) . . ?
C6 C1 P1 112.9(4) . . ?
C2 C1 P1 115.3(4) . . ?
C3 C2 C1 110.2(5) . . ?
C4 C3 C2 111.2(6) . . ?
C5 C4 C3 111.3(6) . . ?
C4 C5 C6 111.3(6) . . ?
C1 C6 C5 110.7(5) . . ?
C8 C7 C12 110.6(6) . . ?
C8 C7 P1 112.2(5) . . ?
C12 C7 P1 116.3(5) . . ?
C7 C8 C9 110.1(6) . . ?
C10 C9 C8 110.9(7) . . ?
C9 C10 C11 112.7(7) . . ?
C12 C11 C10 111.2(7) . . ?
C11 C12 C7 110.3(7) . . ?
C14 C13 C18 109.3(5) . . ?
C14 C13 P1 116.2(4) . . ?
C18 C13 P1 109.8(4) . . ?
C15 C14 C13 110.3(6) . . ?
C16 C15 C14 112.6(6) . . ?
C15 C16 C17 111.7(6) . . ?
C16 C17 C18 110.6(6) . . ?
C17 C18 C13 111.1(6) . . ?
C24 C19 C20 111.2(6) . . ?
C24 C19 P2 114.5(5) . . ?
C20 C19 P2 115.0(5) . . ?
C19 C20 C21 109.3(7) . . ?
C22 C21 C20 111.3(6) . . ?
C23 C22 C21 110.2(6) . . ?
C22 C23 C24 112.7(7) . . ?
C19 C24 C23 110.0(6) . . ?
C26 C25 C30 108.9(6) . . ?
C26 C25 P2 114.3(4) . . ?
C30 C25 P2 112.1(4) . . ?
C27 C26 C25 110.5(6) . . ?
C28 C27 C26 111.8(7) . . ?
C29 C28 C27 110.7(7) . . ?
C28 C29 C30 111.4(7) . . ?
C29 C30 C25 111.0(6) . . ?
C36 C31 C32 102.8(9) . . ?
C36 C31 P2 116.8(8) . . ?
C32 C31 P2 115.0(6) . . ?
C31 C32 C33 107.2(11) . . ?
C34 C33 C32 96.1(13) . . ?
C35 C34 C33 110.0(13) . . ?
C34 C35 C36 112.2(13) . . ?
C31 C36 C35 113.5(12) . . ?
C34B C33B C32B 107(2) . . ?
C33B C34B C35B 117(2) . . ?
C36B C35B C34B 113.6(16) . . ?
C38 C37 O3 129.7 . . ?


_audit_block_code                Ru_Br_2NO_2PCy3_BF4_H2O_EtOH_qq031_gallien
_audit_creation_method           'form98_non/compatible with shelxl97-2'

_chemical_name_systematic        ?
_chemical_formula_moiety         
;
'C36 H66 Br O2 N2 P2 Ru,B F4),0.5(H2 O),C2 H6 O'
;
_chemical_formula_sum            'C38 H73 B Br F4 N2 O3.50 P2 Ru'
_chemical_formula_weight         943.71 #?# (Cohen, 1996)
_chemical_melting_point          ? #?# in K!

_cell_formula_units_Z            2 #?# adjust to _chemical_formula_[]

_exptl_crystal_density_diffrn    1.383
#?# include sigma (s) from: s(rho)=s(V)/V*rho
_exptl_crystal_F_000             986 #?# check!




_database_code_depnum_ccdc_archive 'CCDC 986284'
