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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_FO3762
#TrackingRef 'jacs.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H9 N4, C2 F3 O2'
_chemical_formula_sum            'C15 H9 F3 N4 O2'
_chemical_formula_weight         334.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_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'

_cell_length_a                   13.6042(8)
_cell_length_b                   6.9560(6)
_cell_length_c                   16.6210(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.634(4)
_cell_angle_gamma                90.00
_cell_volume                     1462.06(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    9652
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      27.45

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             680
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           ?

_diffrn_ambient_temperature      183(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9652
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         27.45
_reflns_number_total             3308
_reflns_number_gt                2023
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0929P)²+0.9169P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3308
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0759
_refine_ls_wR_factor_ref         0.2196
_refine_ls_wR_factor_gt          0.1943
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.012

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
N1 N 0.55113(18) 0.3308(4) 0.16116(14) 0.0362(6) Uani 1 1 d . . .
N3 N 0.2741(2) 0.2801(4) -0.13208(16) 0.0391(6) Uani 1 1 d . . .
N4 N 0.38551(19) 0.1816(4) -0.18983(16) 0.0390(6) Uani 1 1 d . . .
N2 N 0.69123(18) 0.2214(4) 0.08864(15) 0.0377(6) Uani 1 1 d . . .
C1 C 0.4831(2) 0.3876(5) 0.19640(19) 0.0403(7) Uani 1 1 d . . .
H1A H 0.5101 0.4157 0.2566 0.048 Uiso 1 1 calc R . .
C2 C 0.3742(2) 0.4091(5) 0.15112(19) 0.0407(7) Uani 1 1 d . . .
H2A H 0.3292 0.4486 0.1802 0.049 Uiso 1 1 calc R . .
C3 C 0.3339(2) 0.3721(4) 0.06421(18) 0.0370(7) Uani 1 1 d . . .
H3A H 0.2604 0.3847 0.0317 0.044 Uiso 1 1 calc R . .
C4 C 0.4037(2) 0.3151(4) 0.02414(17) 0.0315(6) Uani 1 1 d . . .
C5 C 0.3732(2) 0.2713(4) -0.06572(17) 0.0330(6) Uani 1 1 d . . .
C13 C 0.2851(2) 0.2254(5) -0.2048(2) 0.0441(8) Uani 1 1 d . . .
H13A H 0.2292 0.2185 -0.2597 0.053 Uiso 1 1 calc R . .
C6 C 0.4430(2) 0.2101(4) -0.10207(17) 0.0330(6) Uani 1 1 d . . .
C7 C 0.5530(2) 0.1874(4) -0.05333(17) 0.0322(6) Uani 1 1 d . . .
C8 C 0.6286(2) 0.1268(4) -0.08762(19) 0.0373(7) Uani 1 1 d . . .
H8A H 0.6079 0.0954 -0.1472 0.045 Uiso 1 1 calc R . .
C9 C 0.7324(2) 0.1142(4) -0.0334(2) 0.0393(7) Uani 1 1 d . . .
H9A H 0.7848 0.0720 -0.0545 0.047 Uiso 1 1 calc R . .
C10 C 0.7598(2) 0.1643(5) 0.0534(2) 0.0406(7) Uani 1 1 d . . .
H10A H 0.8324 0.1573 0.0898 0.049 Uiso 1 1 calc R . .
C11 C 0.5877(2) 0.2319(4) 0.03563(17) 0.0313(6) Uani 1 1 d . . .
C12 C 0.5125(2) 0.2945(4) 0.07479(17) 0.0310(6) Uani 1 1 d . . .
F1 F -0.0742(6) 0.3580(13) -0.0631(5) 0.150(4) Uani 0.700(6) 1 d P A 1
F2 F -0.1120(3) 0.6315(11) -0.1142(3) 0.1221(18) Uani 0.700(6) 1 d P A 1
F3 F -0.1599(3) 0.3878(15) -0.2023(4) 0.113(3) Uani 0.700(6) 1 d P A 1
F1A F -0.0961(11) 0.207(2) -0.1384(11) 0.137(6) Uani 0.300(6) 1 d P A 2
F2A F -0.161(2) 0.483(4) -0.2091(19) 0.176(11) Uiso 0.300(6) 1 d P A 2
F3A F -0.0947(9) 0.460(4) -0.0739(11) 0.113(3) Uani 0.300(6) 1 d P A 2
O1 O 0.09334(19) 0.3528(4) -0.10954(15) 0.0604(7) Uani 1 1 d . . .
O2 O 0.0203(2) 0.5939(5) -0.20050(16) 0.0670(8) Uani 1 1 d . . .
C14 C -0.0791(5) 0.4381(14) -0.1325(5) 0.1221(18) Uani 1 1 d . . .
C15 C 0.0219(2) 0.4652(6) -0.1488(2) 0.0525(9) Uani 1 1 d . A .
H1N4 H 0.414(3) 0.153(6) -0.237(3) 0.066(11) Uiso 1 1 d . . .
H1N3 H 0.210(3) 0.312(5) -0.128(2) 0.047(9) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.325(4) . ?
N1 C12 1.358(3) . ?
N3 C13 1.327(4) . ?
N3 C5 1.393(3) . ?
N3 H1N3 0.93(4) . ?
N4 C13 1.330(4) . ?
N4 C6 1.392(4) . ?
N4 H1N4 1.01(4) . ?
N2 C10 1.332(4) . ?
N2 C11 1.361(3) . ?
C1 C2 1.401(4) . ?
C1 H1A 0.9500 . ?
C2 C3 1.367(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.404(4) . ?
C3 H3A 0.9500 . ?
C4 C12 1.414(4) . ?
C4 C5 1.428(4) . ?
C5 C6 1.368(4) . ?
C13 H13A 0.9500 . ?
C6 C7 1.424(4) . ?
C7 C11 1.411(4) . ?
C7 C8 1.412(4) . ?
C8 C9 1.369(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.394(4) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C12 1.466(4) . ?
F1 C14 1.260(10) . ?
F2 C14 1.484(10) . ?
F3 C14 1.318(8) . ?
F1A C14 1.624(16) . ?
F2A C14 1.39(3) . ?
F3A C14 1.080(16) . ?
O1 C15 1.230(4) . ?
O2 C15 1.235(5) . ?
C14 C15 1.507(7) . ?

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
C1 N1 C12 117.5(2) . . ?
C13 N3 C5 107.9(3) . . ?
C13 N3 H1N3 124(2) . . ?
C5 N3 H1N3 128(2) . . ?
C13 N4 C6 107.8(3) . . ?
C13 N4 H1N4 124(2) . . ?
C6 N4 H1N4 128(2) . . ?
C10 N2 C11 117.2(2) . . ?
N1 C1 C2 124.6(3) . . ?
N1 C1 H1A 117.7 . . ?
C2 C1 H1A 117.7 . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 H2A 120.7 . . ?
C1 C2 H2A 120.7 . . ?
C2 C3 C4 118.5(3) . . ?
C2 C3 H3A 120.8 . . ?
C4 C3 H3A 120.8 . . ?
C3 C4 C12 119.3(3) . . ?
C3 C4 C5 124.8(2) . . ?
C12 C4 C5 116.0(3) . . ?
C6 C5 N3 106.9(3) . . ?
C6 C5 C4 123.2(2) . . ?
N3 C5 C4 129.9(3) . . ?
N3 C13 N4 110.4(3) . . ?
N3 C13 H13A 124.8 . . ?
N4 C13 H13A 124.8 . . ?
C5 C6 N4 107.1(2) . . ?
C5 C6 C7 122.6(3) . . ?
N4 C6 C7 130.3(3) . . ?
C11 C7 C8 118.5(2) . . ?
C11 C7 C6 116.6(3) . . ?
C8 C7 C6 124.9(3) . . ?
C9 C8 C7 118.8(3) . . ?
C9 C8 H8A 120.6 . . ?
C7 C8 H8A 120.6 . . ?
C8 C9 C10 118.9(3) . . ?
C8 C9 H9A 120.6 . . ?
C10 C9 H9A 120.6 . . ?
N2 C10 C9 124.4(3) . . ?
N2 C10 H10A 117.8 . . ?
C9 C10 H10A 117.8 . . ?
N2 C11 C7 122.2(3) . . ?
N2 C11 C12 117.0(2) . . ?
C7 C11 C12 120.8(2) . . ?
N1 C12 C4 121.5(3) . . ?
N1 C12 C11 117.6(2) . . ?
C4 C12 C11 120.9(2) . . ?
F3A C14 F1 36.8(14) . . ?
F3A C14 F3 116.9(8) . . ?
F1 C14 F3 115.6(8) . . ?
F3A C14 F2A 115.9(15) . . ?
F1 C14 F2A 133.9(12) . . ?
F3 C14 F2A 28.5(11) . . ?
F3A C14 F2 61.0(13) . . ?
F1 C14 F2 97.6(7) . . ?
F3 C14 F2 101.8(7) . . ?
F2A C14 F2 77.5(12) . . ?
F3A C14 C15 129.8(9) . . ?
F1 C14 C15 118.5(6) . . ?
F3 C14 C15 113.2(5) . . ?
F2A C14 C15 106.6(11) . . ?
F2 C14 C15 106.7(6) . . ?
F3A C14 F1A 97.0(15) . . ?
F1 C14 F1A 64.9(8) . . ?
F3 C14 F1A 68.2(8) . . ?
F2A C14 F1A 96.7(13) . . ?
F2 C14 F1A 149.7(6) . . ?
C15 C14 F1A 103.4(6) . . ?
O1 C15 O2 129.6(3) . . ?
O1 C15 C14 114.8(4) . . ?
O2 C15 C14 115.6(4) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.066
_database_code_depnum_ccdc_archive 'CCDC 893729'
#######################################################################
#
#                 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_FO3947
#TrackingRef 'jacs.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H14 N4, 1.5(H2 O)'
_chemical_formula_sum            'C20 H17 N4 O1.50'
_chemical_formula_weight         337.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   11.2481(3)
_cell_length_b                   12.1858(5)
_cell_length_c                   12.4532(6)
_cell_angle_alpha                79.993(2)
_cell_angle_beta                 86.406(2)
_cell_angle_gamma                85.159(2)
_cell_volume                     1672.95(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    11572
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             708
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           ?

_diffrn_ambient_temperature      183(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11572
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         27.48
_reflns_number_total             7621
_reflns_number_gt                5013
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0552P)²+0.4933P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7621
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1337
_refine_ls_wR_factor_gt          0.1149
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1A N -0.76526(12) 0.60143(13) 0.95611(13) 0.0209(3) Uani 1 1 d . . .
N2A N -0.79783(14) 0.52921(13) 0.76917(13) 0.0251(4) Uani 1 1 d . . .
N3A N -1.20595(12) 0.69246(13) 0.97904(13) 0.0221(4) Uani 1 1 d . . .
N4A N -1.22805(13) 0.63659(14) 0.82006(14) 0.0258(4) Uani 1 1 d . . .
C1A C -0.74592(16) 0.63389(16) 1.04909(16) 0.0236(4) Uani 1 1 d . . .
H1AA H -0.6659 0.6294 1.0708 0.028 Uiso 1 1 calc R . .
C2A C -0.83638(16) 0.67438(16) 1.11704(16) 0.0233(4) Uani 1 1 d . . .
H2AA H -0.8182 0.6956 1.1837 0.028 Uiso 1 1 calc R . .
C3A C -0.95193(16) 0.68295(15) 1.08590(15) 0.0213(4) Uani 1 1 d . . .
H3AA H -1.0149 0.7101 1.1310 0.026 Uiso 1 1 calc R . .
C4A C -0.97669(15) 0.65124(14) 0.98679(15) 0.0178(4) Uani 1 1 d . . .
C5A C -1.09254(15) 0.65677(15) 0.94180(15) 0.0198(4) Uani 1 1 d . . .
C13A C -1.28161(16) 0.67816(16) 0.90274(17) 0.0262(4) Uani 1 1 d . . .
H13A H -1.3653 0.6964 0.9085 0.031 Uiso 1 1 calc R . .
C6A C -1.10841(15) 0.62263(15) 0.84417(15) 0.0208(4) Uani 1 1 d . . .
C7A C -1.01135(16) 0.57712(15) 0.78145(15) 0.0217(4) Uani 1 1 d . . .
C8A C -1.02420(18) 0.53637(17) 0.68409(16) 0.0288(5) Uani 1 1 d . . .
H8AA H -1.1005 0.5389 0.6547 0.035 Uiso 1 1 calc R . .
C9A C -0.92506(19) 0.49321(18) 0.63272(17) 0.0328(5) Uani 1 1 d . . .
H9A H -0.9314 0.4644 0.5673 0.039 Uiso 1 1 calc R . .
C10A C -0.81366(18) 0.49175(17) 0.67750(17) 0.0299(5) Uani 1 1 d . . .
H10A H -0.7454 0.4622 0.6401 0.036 Uiso 1 1 calc R . .
C11A C -0.89624(16) 0.57099(15) 0.82146(15) 0.0201(4) Uani 1 1 d . . .
C12A C -0.87872(15) 0.60924(14) 0.92401(15) 0.0178(4) Uani 1 1 d . . .
C14A C -1.24508(16) 0.73222(16) 1.08069(17) 0.0254(4) Uani 1 1 d . . .
H14A H -1.2144 0.6773 1.1428 0.030 Uiso 1 1 calc R . .
H14B H -1.3334 0.7358 1.0879 0.030 Uiso 1 1 calc R . .
C15A C -1.20444(15) 0.84575(16) 1.08839(17) 0.0241(4) Uani 1 1 d . . .
C16A C -1.19332(18) 0.92827(18) 0.99729(19) 0.0331(5) Uani 1 1 d . . .
H16A H -1.2094 0.9133 0.9275 0.040 Uiso 1 1 calc R . .
C17A C -1.1590(2) 1.03222(19) 1.0072(2) 0.0439(6) Uani 1 1 d . . .
H17A H -1.1513 1.0883 0.9443 0.053 Uiso 1 1 calc R . .
C18A C -1.1360(2) 1.05455(19) 1.1088(2) 0.0437(6) Uani 1 1 d . . .
H18A H -1.1135 1.1263 1.1157 0.052 Uiso 1 1 calc R . .
C19A C -1.14556(18) 0.97313(19) 1.2000(2) 0.0367(5) Uani 1 1 d . . .
H19A H -1.1288 0.9883 1.2696 0.044 Uiso 1 1 calc R . .
C20A C -1.17987(16) 0.86869(17) 1.18968(17) 0.0287(5) Uani 1 1 d . . .
H20A H -1.1866 0.8125 1.2525 0.034 Uiso 1 1 calc R . .
N1B N 0.37404(12) 0.20418(13) 0.50507(13) 0.0211(3) Uani 1 1 d . . .
N2B N 0.48362(13) 0.22181(13) 0.68748(13) 0.0243(4) Uani 1 1 d . . .
N3B N 0.37379(12) -0.20401(13) 0.65227(13) 0.0209(3) Uani 1 1 d . . .
N4B N 0.44944(13) -0.18164(13) 0.80932(13) 0.0252(4) Uani 1 1 d . . .
C1B C 0.32874(15) 0.19702(16) 0.41122(16) 0.0229(4) Uani 1 1 d . . .
H1BA H 0.3145 0.2638 0.3602 0.028 Uiso 1 1 calc R . .
C2B C 0.30082(15) 0.09658(16) 0.38319(15) 0.0220(4) Uani 1 1 d . . .
H2BA H 0.2706 0.0954 0.3139 0.026 Uiso 1 1 calc R . .
C3B C 0.31738(14) -0.00024(16) 0.45668(15) 0.0197(4) Uani 1 1 d . . .
H3BA H 0.2975 -0.0691 0.4393 0.024 Uiso 1 1 calc R . .
C4B C 0.36431(14) 0.00314(15) 0.55858(15) 0.0181(4) Uani 1 1 d . . .
C5B C 0.38825(14) -0.09048(15) 0.64390(15) 0.0179(4) Uani 1 1 d . . .
C13B C 0.41124(15) -0.25208(16) 0.75238(16) 0.0247(4) Uani 1 1 d . . .
H13B H 0.4100 -0.3299 0.7791 0.030 Uiso 1 1 calc R . .
C6B C 0.43532(14) -0.08010(15) 0.74069(15) 0.0197(4) Uani 1 1 d . . .
C7B C 0.46944(14) 0.02541(15) 0.76039(15) 0.0198(4) Uani 1 1 d . . .
C8B C 0.52484(15) 0.03865(17) 0.85426(16) 0.0247(4) Uani 1 1 d . . .
H8BA H 0.5393 -0.0233 0.9109 0.030 Uiso 1 1 calc R . .
C9B C 0.55809(17) 0.14237(18) 0.86355(17) 0.0293(5) Uani 1 1 d . . .
H9B H 0.5951 0.1536 0.9269 0.035 Uiso 1 1 calc R . .
C10B C 0.53635(17) 0.23096(17) 0.77782(17) 0.0275(5) Uani 1 1 d . . .
H10B H 0.5607 0.3021 0.7845 0.033 Uiso 1 1 calc R . .
C11B C 0.44980(14) 0.11910(15) 0.67869(15) 0.0191(4) Uani 1 1 d . . .
C12B C 0.39351(14) 0.10928(15) 0.57805(15) 0.0181(4) Uani 1 1 d . . .
C14B C 0.33950(15) -0.26703(16) 0.57076(17) 0.0233(4) Uani 1 1 d . . .
H14C H 0.3535 -0.3478 0.5993 0.028 Uiso 1 1 calc R . .
H14D H 0.3919 -0.2497 0.5041 0.028 Uiso 1 1 calc R . .
C15B C 0.21062(15) -0.24303(15) 0.54004(16) 0.0220(4) Uani 1 1 d . . .
C16B C 0.12462(15) -0.19766(17) 0.60762(17) 0.0254(4) Uani 1 1 d . . .
H16B H 0.1456 -0.1825 0.6760 0.030 Uiso 1 1 calc R . .
C17B C 0.00773(17) -0.17426(19) 0.57552(18) 0.0328(5) Uani 1 1 d . . .
H17B H -0.0509 -0.1430 0.6221 0.039 Uiso 1 1 calc R . .
C18B C -0.02363(17) -0.1962(2) 0.47635(18) 0.0354(5) Uani 1 1 d . . .
H18B H -0.1034 -0.1794 0.4542 0.042 Uiso 1 1 calc R . .
C19B C 0.06169(18) -0.2429(2) 0.40939(18) 0.0363(5) Uani 1 1 d . . .
H19B H 0.0403 -0.2586 0.3413 0.044 Uiso 1 1 calc R . .
C20B C 0.17818(17) -0.26706(18) 0.44115(17) 0.0300(5) Uani 1 1 d . . .
H20B H 0.2361 -0.3001 0.3952 0.036 Uiso 1 1 calc R . .
O1W O -0.38186(13) 0.50280(13) 0.73154(12) 0.0372(4) Uani 1 1 d . . .
O2W O -0.40121(13) 0.55533(12) 0.51038(12) 0.0373(4) Uani 1 1 d . . .
O3W O -0.54792(12) 0.47096(13) 0.90856(14) 0.0409(4) Uani 1 1 d . . .
H1W1 H -0.3317 0.5425 0.7557 0.061 Uiso 1 1 d . . .
H2W1 H -0.3951 0.5204 0.6517 0.061 Uiso 1 1 d . . .
H1W2 H -0.4129 0.6291 0.4804 0.061 Uiso 1 1 d . . .
H1W3 H -0.6185 0.4990 0.9026 0.061 Uiso 1 1 d . . .
H2W3 H -0.5109 0.4835 0.8551 0.061 Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1A C1A 1.323(2) . ?
N1A C12A 1.352(2) . ?
N2A C10A 1.328(3) . ?
N2A C11A 1.356(2) . ?
N3A C13A 1.357(2) . ?
N3A C5A 1.391(2) . ?
N3A C14A 1.462(2) . ?
N4A C13A 1.316(3) . ?
N4A C6A 1.387(2) . ?
C1A C2A 1.396(3) . ?
C1A H1AA 0.9500 . ?
C2A C3A 1.370(3) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.406(3) . ?
C3A H3AA 0.9500 . ?
C4A C12A 1.422(2) . ?
C4A C5A 1.442(2) . ?
C5A C6A 1.378(3) . ?
C13A H13A 0.9500 . ?
C6A C7A 1.432(3) . ?
C7A C8A 1.407(3) . ?
C7A C11A 1.408(3) . ?
C8A C9A 1.363(3) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.401(3) . ?
C9A H9A 0.9500 . ?
C10A H10A 0.9500 . ?
C11A C12A 1.463(3) . ?
C14A C15A 1.513(3) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.386(3) . ?
C15A C20A 1.387(3) . ?
C16A C17A 1.382(3) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.384(3) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.377(3) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.390(3) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
N1B C1B 1.323(2) . ?
N1B C12B 1.352(2) . ?
N2B C10B 1.330(2) . ?
N2B C11B 1.363(2) . ?
N3B C13B 1.358(2) . ?
N3B C5B 1.392(2) . ?
N3B C14B 1.462(2) . ?
N4B C13B 1.318(3) . ?
N4B C6B 1.379(2) . ?
C1B C2B 1.395(3) . ?
C1B H1BA 0.9500 . ?
C2B C3B 1.369(3) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.413(3) . ?
C3B H3BA 0.9500 . ?
C4B C12B 1.425(3) . ?
C4B C5B 1.437(2) . ?
C5B C6B 1.376(3) . ?
C13B H13B 0.9500 . ?
C6B C7B 1.437(3) . ?
C7B C8B 1.398(3) . ?
C7B C11B 1.403(3) . ?
C8B C9B 1.374(3) . ?
C8B H8BA 0.9500 . ?
C9B C10B 1.397(3) . ?
C9B H9B 0.9500 . ?
C10B H10B 0.9500 . ?
C11B C12B 1.466(3) . ?
C14B C15B 1.514(2) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.385(3) . ?
C15B C20B 1.391(3) . ?
C16B C17B 1.390(3) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.381(3) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.383(3) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.385(3) . ?
C19B H19B 0.9500 . ?
C20B H20B 0.9500 . ?
O1W H1W1 0.8723 . ?
O1W H2W1 0.9975 . ?
O2W H1W2 0.9131 . ?
O3W H1W3 0.8394 . ?
O3W H2W3 0.7618 . ?

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
C1A N1A C12A 118.39(15) . . ?
C10A N2A C11A 117.25(17) . . ?
C13A N3A C5A 106.07(16) . . ?
C13A N3A C14A 123.69(15) . . ?
C5A N3A C14A 130.17(15) . . ?
C13A N4A C6A 104.27(16) . . ?
N1A C1A C2A 123.68(16) . . ?
N1A C1A H1AA 118.2 . . ?
C2A C1A H1AA 118.2 . . ?
C3A C2A C1A 118.79(18) . . ?
C3A C2A H2AA 120.6 . . ?
C1A C2A H2AA 120.6 . . ?
C2A C3A C4A 119.59(17) . . ?
C2A C3A H3AA 120.2 . . ?
C4A C3A H3AA 120.2 . . ?
C3A C4A C12A 117.47(15) . . ?
C3A C4A C5A 126.38(16) . . ?
C12A C4A C5A 116.15(16) . . ?
C6A C5A N3A 105.50(15) . . ?
C6A C5A C4A 122.31(16) . . ?
N3A C5A C4A 132.19(17) . . ?
N4A C13A N3A 113.61(16) . . ?
N4A C13A H13A 123.2 . . ?
N3A C13A H13A 123.2 . . ?
C5A C6A N4A 110.55(16) . . ?
C5A C6A C7A 122.30(16) . . ?
N4A C6A C7A 127.13(17) . . ?
C8A C7A C11A 118.25(18) . . ?
C8A C7A C6A 124.24(17) . . ?
C11A C7A C6A 117.51(17) . . ?
C9A C8A C7A 118.74(19) . . ?
C9A C8A H8AA 120.6 . . ?
C7A C8A H8AA 120.6 . . ?
C8A C9A C10A 119.24(19) . . ?
C8A C9A H9A 120.4 . . ?
C10A C9A H9A 120.4 . . ?
N2A C10A C9A 123.86(19) . . ?
N2A C10A H10A 118.1 . . ?
C9A C10A H10A 118.1 . . ?
N2A C11A C7A 122.67(17) . . ?
N2A C11A C12A 117.00(16) . . ?
C7A C11A C12A 120.32(16) . . ?
N1A C12A C4A 122.06(16) . . ?
N1A C12A C11A 116.57(15) . . ?
C4A C12A C11A 121.37(15) . . ?
N3A C14A C15A 114.10(15) . . ?
N3A C14A H14A 108.7 . . ?
C15A C14A H14A 108.7 . . ?
N3A C14A H14B 108.7 . . ?
C15A C14A H14B 108.7 . . ?
H14A C14A H14B 107.6 . . ?
C16A C15A C20A 119.04(19) . . ?
C16A C15A C14A 121.80(19) . . ?
C20A C15A C14A 119.15(18) . . ?
C17A C16A C15A 120.5(2) . . ?
C17A C16A H16A 119.7 . . ?
C15A C16A H16A 119.7 . . ?
C16A C17A C18A 119.9(2) . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C19A C18A C17A 120.3(2) . . ?
C19A C18A H18A 119.9 . . ?
C17A C18A H18A 119.9 . . ?
C18A C19A C20A 119.6(2) . . ?
C18A C19A H19A 120.2 . . ?
C20A C19A H19A 120.2 . . ?
C15A C20A C19A 120.6(2) . . ?
C15A C20A H20A 119.7 . . ?
C19A C20A H20A 119.7 . . ?
C1B N1B C12B 118.33(16) . . ?
C10B N2B C11B 117.34(17) . . ?
C13B N3B C5B 105.66(15) . . ?
C13B N3B C14B 123.84(16) . . ?
C5B N3B C14B 130.16(15) . . ?
C13B N4B C6B 103.23(16) . . ?
N1B C1B C2B 123.46(18) . . ?
N1B C1B H1BA 118.3 . . ?
C2B C1B H1BA 118.3 . . ?
C3B C2B C1B 119.25(18) . . ?
C3B C2B H2BA 120.4 . . ?
C1B C2B H2BA 120.4 . . ?
C2B C3B C4B 119.44(17) . . ?
C2B C3B H3BA 120.3 . . ?
C4B C3B H3BA 120.3 . . ?
C3B C4B C12B 117.01(16) . . ?
C3B C4B C5B 126.43(17) . . ?
C12B C4B C5B 116.54(16) . . ?
C6B C5B N3B 104.99(15) . . ?
C6B C5B C4B 122.79(16) . . ?
N3B C5B C4B 132.22(17) . . ?
N4B C13B N3B 114.34(17) . . ?
N4B C13B H13B 122.8 . . ?
N3B C13B H13B 122.8 . . ?
C5B C6B N4B 111.77(16) . . ?
C5B C6B C7B 121.55(17) . . ?
N4B C6B C7B 126.60(17) . . ?
C8B C7B C11B 118.57(17) . . ?
C8B C7B C6B 123.60(17) . . ?
C11B C7B C6B 117.78(17) . . ?
C9B C8B C7B 119.16(19) . . ?
C9B C8B H8BA 120.4 . . ?
C7B C8B H8BA 120.4 . . ?
C8B C9B C10B 118.57(19) . . ?
C8B C9B H9B 120.7 . . ?
C10B C9B H9B 120.7 . . ?
N2B C10B C9B 124.06(18) . . ?
N2B C10B H10B 118.0 . . ?
C9B C10B H10B 118.0 . . ?
N2B C11B C7B 122.30(17) . . ?
N2B C11B C12B 117.01(16) . . ?
C7B C11B C12B 120.68(16) . . ?
N1B C12B C4B 122.46(16) . . ?
N1B C12B C11B 117.00(16) . . ?
C4B C12B C11B 120.52(16) . . ?
N3B C14B C15B 114.22(15) . . ?
N3B C14B H14C 108.7 . . ?
C15B C14B H14C 108.7 . . ?
N3B C14B H14D 108.7 . . ?
C15B C14B H14D 108.7 . . ?
H14C C14B H14D 107.6 . . ?
C16B C15B C20B 119.33(17) . . ?
C16B C15B C14B 121.74(18) . . ?
C20B C15B C14B 118.93(17) . . ?
C15B C16B C17B 120.13(19) . . ?
C15B C16B H16B 119.9 . . ?
C17B C16B H16B 119.9 . . ?
C18B C17B C16B 120.36(19) . . ?
C18B C17B H17B 119.8 . . ?
C16B C17B H17B 119.8 . . ?
C17B C18B C19B 119.63(18) . . ?
C17B C18B H18B 120.2 . . ?
C19B C18B H18B 120.2 . . ?
C18B C19B C20B 120.3(2) . . ?
C18B C19B H19B 119.8 . . ?
C20B C19B H19B 119.8 . . ?
C19B C20B C15B 120.22(19) . . ?
C19B C20B H20B 119.9 . . ?
C15B C20B H20B 119.9 . . ?
H1W1 O1W H2W1 116.3 . . ?
H1W3 O3W H2W3 111.8 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.051
_database_code_depnum_ccdc_archive 'CCDC 893730'
#######################################################################
#
#                 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_FO3958
#TrackingRef 'jacs.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H21 N4, Br, 2(H2 O)'
_chemical_formula_sum            'C27 H25 Br N4 O2'
_chemical_formula_weight         517.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

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

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

_cell_length_a                   13.9804(8)
_cell_length_b                   14.0396(6)
_cell_length_c                   14.3866(9)
_cell_angle_alpha                65.191(2)
_cell_angle_beta                 74.784(3)
_cell_angle_gamma                72.977(3)
_cell_volume                     2419.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    16704
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      27.45

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_absorpt_coefficient_mu    1.731
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           ?

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16704
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_sigmaI/netI    0.1301
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         27.45
_reflns_number_total             10849
_reflns_number_gt                6120
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1675P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10849
_refine_ls_number_parameters     612
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1632
_refine_ls_R_factor_gt           0.0919
_refine_ls_wR_factor_ref         0.2818
_refine_ls_wR_factor_gt          0.2356
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.36055(5) 0.62605(5) 0.47852(6) 0.0323(2) Uani 1 1 d . . .
Br2 Br -0.37225(6) 0.11286(5) 0.51675(6) 0.0361(2) Uani 1 1 d . . .
N1A N -0.0604(4) 0.0999(4) 0.5559(5) 0.0310(13) Uani 1 1 d . . .
N2A N -0.0257(5) 0.0267(4) 0.7488(5) 0.0324(13) Uani 1 1 d . . .
N3A N 0.2950(4) 0.1533(4) 0.4410(4) 0.0263(12) Uani 1 1 d . . .
N4A N 0.3177(5) 0.1099(4) 0.5988(5) 0.0311(14) Uani 1 1 d . . .
C1A C -0.0785(5) 0.1321(5) 0.4610(6) 0.0323(16) Uani 1 1 d . . .
H1AA H -0.1440 0.1326 0.4531 0.039 Uiso 1 1 calc R . .
C2A C -0.0082(5) 0.1657(5) 0.3709(6) 0.0328(16) Uani 1 1 d . . .
H2AA H -0.0253 0.1870 0.3043 0.039 Uiso 1 1 calc R . .
C3A C 0.0864(5) 0.1671(5) 0.3816(6) 0.0281(15) Uani 1 1 d . . .
H3AA H 0.1362 0.1896 0.3223 0.034 Uiso 1 1 calc R . .
C4A C 0.1083(5) 0.1347(4) 0.4824(5) 0.0260(14) Uani 1 1 d . . .
C5A C 0.2041(5) 0.1326(5) 0.5046(5) 0.0280(15) Uani 1 1 d . . .
C6A C 0.2175(5) 0.1029(5) 0.6065(5) 0.0268(14) Uani 1 1 d . . .
C7A C 0.1422(6) 0.0699(5) 0.6932(5) 0.0291(15) Uani 1 1 d . . .
C8A C 0.1509(6) 0.0375(5) 0.7991(6) 0.0364(17) Uani 1 1 d . . .
H8AA H 0.2090 0.0435 0.8169 0.044 Uiso 1 1 calc R . .
C9A C 0.0741(6) -0.0026(6) 0.8753(6) 0.0414(19) Uani 1 1 d . . .
H9AA H 0.0804 -0.0274 0.9463 0.050 Uiso 1 1 calc R . .
C10A C -0.0141(6) -0.0069(6) 0.8482(6) 0.0409(18) Uani 1 1 d . . .
H10A H -0.0667 -0.0343 0.9018 0.049 Uiso 1 1 calc R . .
C11A C 0.0498(5) 0.0647(5) 0.6730(6) 0.0292(15) Uani 1 1 d . . .
C12A C 0.0325(5) 0.1006(5) 0.5683(5) 0.0274(14) Uani 1 1 d . . .
C13A C 0.3616(6) 0.1385(5) 0.5008(6) 0.0311(16) Uani 1 1 d . . .
H13A H 0.4298 0.1472 0.4763 0.037 Uiso 1 1 calc R . .
C14A C 0.3255(5) 0.1718(5) 0.3296(5) 0.0304(15) Uani 1 1 d . . .
H14A H 0.2977 0.1236 0.3143 0.036 Uiso 1 1 calc R . .
H14B H 0.4004 0.1518 0.3145 0.036 Uiso 1 1 calc R . .
C15A C 0.2912(5) 0.2858(5) 0.2578(5) 0.0280(14) Uani 1 1 d . . .
C16A C 0.3070(5) 0.3732(5) 0.2727(6) 0.0317(15) Uani 1 1 d . . .
H16A H 0.3365 0.3611 0.3302 0.038 Uiso 1 1 calc R . .
C17A C 0.2792(6) 0.4766(6) 0.2027(6) 0.0354(17) Uani 1 1 d . . .
H17A H 0.2906 0.5353 0.2120 0.043 Uiso 1 1 calc R . .
C18A C 0.2349(5) 0.4957(5) 0.1192(5) 0.0335(16) Uani 1 1 d . . .
H18A H 0.2140 0.5672 0.0733 0.040 Uiso 1 1 calc R . .
C19A C 0.2212(6) 0.4110(6) 0.1030(6) 0.0396(18) Uani 1 1 d . . .
H19A H 0.1940 0.4241 0.0438 0.048 Uiso 1 1 calc R . .
C20A C 0.2474(5) 0.3058(5) 0.1731(5) 0.0307(15) Uani 1 1 d . . .
H20A H 0.2352 0.2480 0.1630 0.037 Uiso 1 1 calc R . .
C21A C 0.3716(6) 0.0928(5) 0.6829(6) 0.0336(16) Uani 1 1 d . A .
H21A H 0.3284 0.1348 0.7250 0.040 Uiso 1 1 calc R . .
H21B H 0.4347 0.1207 0.6511 0.040 Uiso 1 1 calc R . .
C22A C 0.3983(6) -0.0231(6) 0.7536(6) 0.0350(17) Uani 1 1 d . . .
C23A C 0.3947(6) -0.1069(5) 0.7333(6) 0.0364(17) Uani 1 1 d . A .
H23A H 0.3735 -0.0944 0.6709 0.044 Uiso 1 1 calc R . .
C24A C 0.4217(6) -0.2129(6) 0.8029(7) 0.047(2) Uani 1 1 d . . .
H24A H 0.4177 -0.2712 0.7879 0.056 Uiso 1 1 calc R A .
C25A C 0.4537(9) -0.2319(7) 0.8919(7) 0.066(3) Uani 1 1 d . A .
H25A H 0.4539 -0.2985 0.9490 0.079 Uiso 0.62(2) 1 calc PR A 1
H25C H 0.4966 -0.2978 0.9260 0.079 Uiso 0.38(2) 1 calc PR A 2
C26A C 0.4881(15) -0.1435(12) 0.8948(14) 0.061(5) Uiso 0.62(2) 1 d P A 1
H26A H 0.5304 -0.1575 0.9431 0.073 Uiso 0.62(2) 1 calc PR A 1
C27A C 0.4583(12) -0.0399(11) 0.8266(11) 0.047(4) Uiso 0.62(2) 1 d P A 1
H27A H 0.4777 0.0185 0.8286 0.056 Uiso 0.62(2) 1 calc PR A 1
C26C C 0.422(2) -0.1545(18) 0.928(2) 0.053(7) Uiso 0.38(2) 1 d P A 2
H26C H 0.4180 -0.1703 1.0000 0.064 Uiso 0.38(2) 1 calc PR A 2
C27C C 0.3948(17) -0.0471(15) 0.8591(16) 0.035(5) Uiso 0.38(2) 1 d P A 2
H27C H 0.3738 0.0094 0.8848 0.042 Uiso 0.38(2) 1 calc PR A 2
N1B N -0.0566(5) 0.2822(4) 0.7501(5) 0.0312(13) Uani 1 1 d . . .
N2B N 0.0413(4) 0.3559(4) 0.5566(5) 0.0279(13) Uani 1 1 d . . .
N3B N -0.3504(4) 0.3167(4) 0.5941(4) 0.0263(12) Uani 1 1 d . . .
N4B N -0.2750(4) 0.3925(4) 0.4363(4) 0.0243(12) Uani 1 1 d . . .
C1B C -0.1024(6) 0.2414(5) 0.8475(6) 0.0355(17) Uani 1 1 d . . .
H1BA H -0.0680 0.2283 0.9019 0.043 Uiso 1 1 calc R . .
C2B C -0.2002(6) 0.2164(5) 0.8748(6) 0.0366(17) Uani 1 1 d . . .
H2BA H -0.2294 0.1861 0.9454 0.044 Uiso 1 1 calc R . .
C3B C -0.2513(6) 0.2370(5) 0.7964(6) 0.0326(16) Uani 1 1 d . . .
H3BA H -0.3160 0.2198 0.8124 0.039 Uiso 1 1 calc R . .
C4B C -0.2073(5) 0.2835(5) 0.6927(5) 0.0264(14) Uani 1 1 d . . .
C5B C -0.2531(5) 0.3173(5) 0.6026(5) 0.0263(14) Uani 1 1 d . . .
C6B C -0.2055(5) 0.3636(5) 0.5020(5) 0.0249(14) Uani 1 1 d . . .
C7B C -0.1029(5) 0.3803(4) 0.4804(5) 0.0225(13) Uani 1 1 d . . .
C8B C -0.0476(5) 0.4238(5) 0.3806(6) 0.0302(15) Uani 1 1 d . . .
H8BA H -0.0772 0.4474 0.3202 0.036 Uiso 1 1 calc R . .
C9B C 0.0496(5) 0.4310(5) 0.3731(6) 0.0311(16) Uani 1 1 d . . .
H9BA H 0.0885 0.4595 0.3067 0.037 Uiso 1 1 calc R . .
C10B C 0.0913(5) 0.3979(5) 0.4599(6) 0.0312(16) Uani 1 1 d . . .
H10B H 0.1589 0.4047 0.4519 0.037 Uiso 1 1 calc R . .
C11B C -0.0556(5) 0.3476(5) 0.5669(5) 0.0262(14) Uani 1 1 d . . .
C12B C -0.1081(5) 0.3038(5) 0.6724(5) 0.0272(14) Uani 1 1 d . . .
C13B C -0.3595(5) 0.3623(5) 0.4941(5) 0.0259(14) Uani 1 1 d . . .
H13B H -0.4187 0.3718 0.4678 0.031 Uiso 1 1 calc R . .
C14B C -0.4316(5) 0.2710(5) 0.6749(5) 0.0281(14) Uani 1 1 d . . .
H14C H -0.4027 0.1968 0.7186 0.034 Uiso 1 1 calc R . .
H14D H -0.4830 0.2672 0.6413 0.034 Uiso 1 1 calc R . .
C15B C -0.4832(5) 0.3348(5) 0.7439(5) 0.0273(14) Uani 1 1 d . . .
C16B C -0.5563(6) 0.2919(6) 0.8276(6) 0.0409(18) Uani 1 1 d . . .
H16B H -0.5709 0.2255 0.8392 0.049 Uiso 1 1 calc R . .
C17B C -0.6077(7) 0.3466(6) 0.8939(6) 0.047(2) Uani 1 1 d . . .
H17B H -0.6578 0.3179 0.9502 0.056 Uiso 1 1 calc R . .
C18B C -0.5852(6) 0.4431(6) 0.8773(6) 0.0384(18) Uani 1 1 d . . .
H18B H -0.6181 0.4793 0.9237 0.046 Uiso 1 1 calc R . .
C19B C -0.5168(6) 0.4852(6) 0.7953(6) 0.0387(18) Uani 1 1 d . . .
H19B H -0.5033 0.5521 0.7837 0.046 Uiso 1 1 calc R . .
C20B C -0.4647(5) 0.4328(5) 0.7261(6) 0.0326(16) Uani 1 1 d . . .
H20B H -0.4175 0.4645 0.6679 0.039 Uiso 1 1 calc R . .
C21B C -0.2671(6) 0.4578(5) 0.3244(5) 0.0299(15) Uani 1 1 d . . .
H21C H -0.2323 0.5160 0.3091 0.036 Uiso 1 1 calc R . .
H21D H -0.3364 0.4917 0.3074 0.036 Uiso 1 1 calc R . .
C22B C -0.2106(5) 0.3961(5) 0.2539(5) 0.0283(14) Uani 1 1 d . . .
C23B C -0.1390(5) 0.4380(6) 0.1700(5) 0.0315(15) Uani 1 1 d . . .
H23B H -0.1226 0.5036 0.1581 0.038 Uiso 1 1 calc R . .
C24B C -0.0910(6) 0.3830(6) 0.1028(6) 0.0359(17) Uani 1 1 d . . .
H24B H -0.0430 0.4128 0.0445 0.043 Uiso 1 1 calc R . .
C25B C -0.1116(6) 0.2890(6) 0.1193(6) 0.0373(17) Uani 1 1 d . . .
H25B H -0.0767 0.2514 0.0745 0.045 Uiso 1 1 calc R . .
C26B C -0.1858(6) 0.2464(6) 0.2041(6) 0.0343(16) Uani 1 1 d . . .
H26B H -0.2020 0.1810 0.2149 0.041 Uiso 1 1 calc R . .
C27B C -0.2342(5) 0.2990(5) 0.2704(6) 0.0302(15) Uani 1 1 d . . .
H27B H -0.2835 0.2699 0.3274 0.036 Uiso 1 1 calc R . .
O1W O 0.1666(4) 0.3040(4) 0.7083(5) 0.0552(16) Uani 1 1 d . . .
O2W O 0.1003(8) 0.2934(8) -0.0821(7) 0.023(3) Uiso 0.56(3) 1 d P B 1
O2WA O 0.1382(12) 0.2493(13) -0.0597(10) 0.035(4) Uiso 0.44(3) 1 d P B 2
O3W O -0.2365(5) 0.0349(5) 0.7033(6) 0.0625(18) Uani 1 1 d . . .
O4W O -0.3265(12) -0.0204(12) 0.9212(12) 0.118(6) Uiso 0.74(2) 1 d P C 1
O4WA O -0.263(2) -0.092(2) 0.9134(19) 0.057(9) Uiso 0.26(2) 1 d P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1A C1A 1.314(10) . ?
N1A C12A 1.361(9) . ?
N2A C10A 1.344(10) . ?
N2A C11A 1.350(9) . ?
N3A C13A 1.345(9) . ?
N3A C5A 1.386(9) . ?
N3A C14A 1.475(9) . ?
N4A C13A 1.319(9) . ?
N4A C6A 1.405(9) . ?
N4A C21A 1.491(9) . ?
C1A C2A 1.399(11) . ?
C1A H1AA 0.9500 . ?
C2A C3A 1.379(9) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.414(9) . ?
C3A H3AA 0.9500 . ?
C4A C12A 1.410(10) . ?
C4A C5A 1.446(9) . ?
C5A C6A 1.395(10) . ?
C6A C7A 1.409(10) . ?
C7A C8A 1.424(10) . ?
C7A C11A 1.425(10) . ?
C8A C9A 1.374(11) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.411(11) . ?
C9A H9AA 0.9500 . ?
C10A H10A 0.9500 . ?
C11A C12A 1.437(10) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.511(9) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C20A 1.393(10) . ?
C15A C16A 1.417(9) . ?
C16A C17A 1.386(10) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.385(11) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.376(10) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.401(10) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
C21A C22A 1.508(9) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A C23A 1.342(10) . ?
C22A C27C 1.40(2) . ?
C22A C27A 1.415(16) . ?
C23A C24A 1.408(10) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.362(13) . ?
C24A H24A 0.9500 . ?
C25A C26C 1.31(2) . ?
C25A C26A 1.477(19) . ?
C25A H25A 0.9500 . ?
C25A H25C 0.9500 . ?
C26A C27A 1.38(2) . ?
C26A H26A 0.9500 . ?
C27A H27A 0.9500 . ?
C26C C27C 1.42(3) . ?
C26C H26C 0.9500 . ?
C27C H27C 0.9500 . ?
N1B C1B 1.332(9) . ?
N1B C12B 1.367(9) . ?
N2B C10B 1.346(9) . ?
N2B C11B 1.358(8) . ?
N3B C13B 1.331(9) . ?
N3B C5B 1.400(8) . ?
N3B C14B 1.469(8) . ?
N4B C13B 1.322(8) . ?
N4B C6B 1.391(9) . ?
N4B C21B 1.474(9) . ?
C1B C2B 1.425(10) . ?
C1B H1BA 0.9500 . ?
C2B C3B 1.376(10) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.402(10) . ?
C3B H3BA 0.9500 . ?
C4B C12B 1.428(9) . ?
C4B C5B 1.434(9) . ?
C5B C6B 1.385(9) . ?
C6B C7B 1.454(9) . ?
C7B C11B 1.405(9) . ?
C7B C8B 1.410(10) . ?
C8B C9B 1.365(10) . ?
C8B H8BA 0.9500 . ?
C9B C10B 1.360(10) . ?
C9B H9BA 0.9500 . ?
C10B H10B 0.9500 . ?
C11B C12B 1.454(10) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.517(9) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C20B 1.379(9) . ?
C15B C16B 1.400(10) . ?
C16B C17B 1.397(11) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.388(11) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.346(11) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.408(10) . ?
C19B H19B 0.9500 . ?
C20B H20B 0.9500 . ?
C21B C22B 1.523(9) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B C23B 1.385(10) . ?
C22B C27B 1.404(9) . ?
C23B C24B 1.401(10) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.343(10) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.417(11) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.369(10) . ?
C26B H26B 0.9500 . ?
C27B H27B 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
C1A N1A C12A 118.2(6) . . ?
C10A N2A C11A 118.8(7) . . ?
C13A N3A C5A 108.4(6) . . ?
C13A N3A C14A 122.1(6) . . ?
C5A N3A C14A 128.9(6) . . ?
C13A N4A C6A 109.8(6) . . ?
C13A N4A C21A 121.6(6) . . ?
C6A N4A C21A 128.6(6) . . ?
N1A C1A C2A 124.7(7) . . ?
N1A C1A H1AA 117.6 . . ?
C2A C1A H1AA 117.6 . . ?
C3A C2A C1A 118.0(7) . . ?
C3A C2A H2AA 121.0 . . ?
C1A C2A H2AA 121.0 . . ?
C2A C3A C4A 118.9(7) . . ?
C2A C3A H3AA 120.5 . . ?
C4A C3A H3AA 120.5 . . ?
C12A C4A C3A 118.6(6) . . ?
C12A C4A C5A 116.9(6) . . ?
C3A C4A C5A 124.6(7) . . ?
N3A C5A C6A 107.5(6) . . ?
N3A C5A C4A 132.0(6) . . ?
C6A C5A C4A 120.5(6) . . ?
C5A C6A N4A 104.9(6) . . ?
C5A C6A C7A 123.3(6) . . ?
N4A C6A C7A 131.7(6) . . ?
C6A C7A C8A 126.4(7) . . ?
C6A C7A C11A 116.8(6) . . ?
C8A C7A C11A 116.7(7) . . ?
C9A C8A C7A 119.3(7) . . ?
C9A C8A H8AA 120.4 . . ?
C7A C8A H8AA 120.4 . . ?
C8A C9A C10A 120.0(7) . . ?
C8A C9A H9AA 120.0 . . ?
C10A C9A H9AA 120.0 . . ?
N2A C10A C9A 121.9(7) . . ?
N2A C10A H10A 119.1 . . ?
C9A C10A H10A 119.1 . . ?
N2A C11A C7A 123.2(6) . . ?
N2A C11A C12A 116.3(6) . . ?
C7A C11A C12A 120.5(6) . . ?
N1A C12A C4A 121.5(6) . . ?
N1A C12A C11A 116.7(6) . . ?
C4A C12A C11A 121.8(6) . . ?
N4A C13A N3A 109.4(6) . . ?
N4A C13A H13A 125.3 . . ?
N3A C13A H13A 125.3 . . ?
N3A C14A C15A 114.6(5) . . ?
N3A C14A H14A 108.6 . . ?
C15A C14A H14A 108.6 . . ?
N3A C14A H14B 108.6 . . ?
C15A C14A H14B 108.6 . . ?
H14A C14A H14B 107.6 . . ?
C20A C15A C16A 119.1(6) . . ?
C20A C15A C14A 120.1(6) . . ?
C16A C15A C14A 120.7(6) . . ?
C17A C16A C15A 119.4(7) . . ?
C17A C16A H16A 120.3 . . ?
C15A C16A H16A 120.3 . . ?
C18A C17A C16A 121.0(7) . . ?
C18A C17A H17A 119.5 . . ?
C16A C17A H17A 119.5 . . ?
C19A C18A C17A 120.0(6) . . ?
C19A C18A H18A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C18A C19A C20A 120.4(7) . . ?
C18A C19A H19A 119.8 . . ?
C20A C19A H19A 119.8 . . ?
C15A C20A C19A 120.1(7) . . ?
C15A C20A H20A 119.9 . . ?
C19A C20A H20A 119.9 . . ?
N4A C21A C22A 113.8(5) . . ?
N4A C21A H21A 108.8 . . ?
C22A C21A H21A 108.8 . . ?
N4A C21A H21B 108.8 . . ?
C22A C21A H21B 108.8 . . ?
H21A C21A H21B 107.7 . . ?
C23A C22A C27C 113.4(10) . . ?
C23A C22A C27A 119.1(8) . . ?
C27C C22A C27A 37.3(9) . . ?
C23A C22A C21A 124.6(6) . . ?
C27C C22A C21A 118.7(9) . . ?
C27A C22A C21A 113.4(8) . . ?
C22A C23A C24A 121.2(7) . . ?
C22A C23A H23A 119.4 . . ?
C24A C23A H23A 119.4 . . ?
C25A C24A C23A 119.9(8) . . ?
C25A C24A H24A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C26C C25A C24A 116.5(13) . . ?
C26C C25A C26A 39.0(12) . . ?
C24A C25A C26A 116.3(10) . . ?
C26C C25A H25A 108.3 . . ?
C24A C25A H25A 121.8 . . ?
C26A C25A H25A 121.8 . . ?
C26C C25A H25C 121.8 . . ?
C24A C25A H25C 121.8 . . ?
C26A C25A H25C 108.5 . . ?
H25A C25A H25C 36.9 . . ?
C27A C26A C25A 119.4(14) . . ?
C27A C26A H26A 120.3 . . ?
C25A C26A H26A 120.3 . . ?
C26A C27A C22A 118.4(12) . . ?
C26A C27A H27A 120.8 . . ?
C22A C27A H27A 120.8 . . ?
C25A C26C C27C 119(2) . . ?
C25A C26C H26C 120.3 . . ?
C27C C26C H26C 120.3 . . ?
C22A C27C C26C 120.8(17) . . ?
C22A C27C H27C 119.6 . . ?
C26C C27C H27C 119.6 . . ?
C1B N1B C12B 117.7(6) . . ?
C10B N2B C11B 117.8(6) . . ?
C13B N3B C5B 108.1(6) . . ?
C13B N3B C14B 122.1(6) . . ?
C5B N3B C14B 129.7(6) . . ?
C13B N4B C6B 107.7(6) . . ?
C13B N4B C21B 123.0(6) . . ?
C6B N4B C21B 128.8(5) . . ?
N1B C1B C2B 123.7(7) . . ?
N1B C1B H1BA 118.2 . . ?
C2B C1B H1BA 118.2 . . ?
C3B C2B C1B 118.5(7) . . ?
C3B C2B H2BA 120.8 . . ?
C1B C2B H2BA 120.8 . . ?
C2B C3B C4B 119.6(7) . . ?
C2B C3B H3BA 120.2 . . ?
C4B C3B H3BA 120.2 . . ?
C3B C4B C12B 118.1(6) . . ?
C3B C4B C5B 126.7(6) . . ?
C12B C4B C5B 115.2(6) . . ?
C6B C5B N3B 105.8(6) . . ?
C6B C5B C4B 123.7(6) . . ?
N3B C5B C4B 130.5(6) . . ?
C5B C6B N4B 107.5(6) . . ?
C5B C6B C7B 121.5(6) . . ?
N4B C6B C7B 130.9(6) . . ?
C11B C7B C8B 118.5(6) . . ?
C11B C7B C6B 116.2(6) . . ?
C8B C7B C6B 125.3(6) . . ?
C9B C8B C7B 118.2(7) . . ?
C9B C8B H8BA 120.9 . . ?
C7B C8B H8BA 120.9 . . ?
C10B C9B C8B 120.6(7) . . ?
C10B C9B H9BA 119.7 . . ?
C8B C9B H9BA 119.7 . . ?
N2B C10B C9B 123.2(6) . . ?
N2B C10B H10B 118.4 . . ?
C9B C10B H10B 118.4 . . ?
N2B C11B C7B 121.8(6) . . ?
N2B C11B C12B 116.5(6) . . ?
C7B C11B C12B 121.8(6) . . ?
N1B C12B C4B 122.3(6) . . ?
N1B C12B C11B 116.2(6) . . ?
C4B C12B C11B 121.4(6) . . ?
N4B C13B N3B 110.9(6) . . ?
N4B C13B H13B 124.6 . . ?
N3B C13B H13B 124.6 . . ?
N3B C14B C15B 113.5(5) . . ?
N3B C14B H14C 108.9 . . ?
C15B C14B H14C 108.9 . . ?
N3B C14B H14D 108.9 . . ?
C15B C14B H14D 108.9 . . ?
H14C C14B H14D 107.7 . . ?
C20B C15B C16B 119.4(6) . . ?
C20B C15B C14B 123.7(6) . . ?
C16B C15B C14B 116.9(6) . . ?
C17B C16B C15B 120.1(7) . . ?
C17B C16B H16B 119.9 . . ?
C15B C16B H16B 119.9 . . ?
C18B C17B C16B 119.7(7) . . ?
C18B C17B H17B 120.1 . . ?
C16B C17B H17B 120.1 . . ?
C19B C18B C17B 119.9(7) . . ?
C19B C18B H18B 120.1 . . ?
C17B C18B H18B 120.1 . . ?
C18B C19B C20B 121.8(7) . . ?
C18B C19B H19B 119.1 . . ?
C20B C19B H19B 119.1 . . ?
C15B C20B C19B 119.0(7) . . ?
C15B C20B H20B 120.5 . . ?
C19B C20B H20B 120.5 . . ?
N4B C21B C22B 114.8(5) . . ?
N4B C21B H21C 108.6 . . ?
C22B C21B H21C 108.6 . . ?
N4B C21B H21D 108.6 . . ?
C22B C21B H21D 108.6 . . ?
H21C C21B H21D 107.5 . . ?
C23B C22B C27B 119.6(6) . . ?
C23B C22B C21B 120.1(6) . . ?
C27B C22B C21B 120.3(6) . . ?
C22B C23B C24B 119.6(6) . . ?
C22B C23B H23B 120.2 . . ?
C24B C23B H23B 120.2 . . ?
C25B C24B C23B 121.2(7) . . ?
C25B C24B H24B 119.4 . . ?
C23B C24B H24B 119.4 . . ?
C24B C25B C26B 119.5(7) . . ?
C24B C25B H25B 120.2 . . ?
C26B C25B H25B 120.2 . . ?
C27B C26B C25B 120.3(7) . . ?
C27B C26B H26B 119.8 . . ?
C25B C26B H26B 119.8 . . ?
C26B C27B C22B 119.8(7) . . ?
C26B C27B H27B 120.1 . . ?
C22B C27B H27B 120.1 . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.458
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.190
_database_code_depnum_ccdc_archive 'CCDC 893731'
#######################################################################
#
#                 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_FO3797
#TrackingRef 'jacs.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C49 H56 N8 Ru), 4(F6 P), C3 H6 O, 3(C2 H6 O), H2 O'
_chemical_formula_sum            'C53.50 H70 F12 N8 O2.50 P2 Ru'
_chemical_formula_weight         1256.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'

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

_cell_length_a                   40.0363(6)
_cell_length_b                   12.1313(3)
_cell_length_c                   12.4471(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6045.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    32336
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2596
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           ?

_diffrn_ambient_temperature      183(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32336
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         27.48
_reflns_number_total             13558
_reflns_number_gt                10095
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1167P)²+1.9205P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_number_reflns         13558
_refine_ls_number_parameters     716
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.1864
_refine_ls_wR_factor_gt          0.1687
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.079
_refine_ls_shift/su_mean         0.001

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 0.636862(9) 0.44717(3) 0.09989(4) 0.02526(11) Uani 1 1 d . . .
N1 N 0.59223(11) 0.3812(3) 0.0470(4) 0.0272(9) Uani 1 1 d . . .
N2 N 0.65223(11) 0.3817(3) -0.0452(4) 0.0252(9) Uani 1 1 d . . .
N3 N 0.54991(12) 0.2093(4) -0.2852(4) 0.0352(11) Uani 1 1 d . . .
H3 H 0.5283 0.2002 -0.2762 0.042 Uiso 1 1 calc R . .
N4 N 0.59967(12) 0.2082(4) -0.3635(4) 0.0347(11) Uani 1 1 d . . .
N5 N 0.64322(11) 0.3065(4) 0.1896(4) 0.0284(10) Uani 1 1 d . . .
N6 N 0.62026(11) 0.4952(4) 0.2488(4) 0.0284(10) Uani 1 1 d . . .
N7 N 0.68123(12) 0.5257(4) 0.1335(3) 0.0273(10) Uani 1 1 d . . .
N8 N 0.63010(11) 0.5976(4) 0.0254(4) 0.0278(10) Uani 1 1 d . . .
C1 C 0.56270(12) 0.3813(4) 0.0949(6) 0.0318(10) Uani 1 1 d . . .
H1A H 0.5614 0.4082 0.1665 0.038 Uiso 1 1 calc R . .
C2 C 0.53355(15) 0.3444(5) 0.0466(5) 0.0393(14) Uani 1 1 d . . .
H2A H 0.5129 0.3492 0.0841 0.047 Uiso 1 1 calc R . .
C3 C 0.53435(14) 0.3019(5) -0.0532(5) 0.0394(14) Uani 1 1 d . . .
H3A H 0.5144 0.2767 -0.0865 0.047 Uiso 1 1 calc R . .
C4 C 0.56516(13) 0.2951(4) -0.1076(4) 0.0303(12) Uani 1 1 d . . .
C5 C 0.57152(13) 0.2525(5) -0.2125(5) 0.0313(12) Uani 1 1 d . . .
C6 C 0.60239(14) 0.2490(4) -0.2606(4) 0.0302(12) Uani 1 1 d . . .
C7 C 0.63117(13) 0.2909(5) -0.2072(5) 0.0299(12) Uani 1 1 d . . .
C8 C 0.66413(14) 0.2903(5) -0.2487(5) 0.0324(12) Uani 1 1 d . . .
H8A H 0.6686 0.2616 -0.3182 0.039 Uiso 1 1 calc R . .
C9 C 0.68901(15) 0.3314(5) -0.1873(5) 0.0383(14) Uani 1 1 d . . .
H9A H 0.7114 0.3281 -0.2125 0.046 Uiso 1 1 calc R . .
C10 C 0.68239(14) 0.3787(5) -0.0875(5) 0.0318(12) Uani 1 1 d . . .
H10A H 0.7004 0.4100 -0.0483 0.038 Uiso 1 1 calc R . .
C11 C 0.62655(15) 0.3368(4) -0.1047(4) 0.0252(12) Uani 1 1 d . . .
C12 C 0.59401(13) 0.3368(4) -0.0533(4) 0.0249(10) Uani 1 1 d . . .
C13 C 0.56740(17) 0.1834(5) -0.3727(5) 0.0415(16) Uani 1 1 d . . .
C14 C 0.65591(16) 0.2102(5) 0.1539(5) 0.0379(14) Uani 1 1 d . . .
H14A H 0.6655 0.2075 0.0841 0.046 Uiso 1 1 calc R . .
C15 C 0.65544(15) 0.1152(4) 0.2158(5) 0.0357(13) Uani 1 1 d . . .
H15A H 0.6654 0.0500 0.1883 0.043 Uiso 1 1 calc R . .
C16 C 0.64087(14) 0.1128(4) 0.3160(5) 0.0323(12) Uani 1 1 d . . .
C17 C 0.62857(14) 0.2130(5) 0.3538(5) 0.0305(12) Uani 1 1 d . . .
H17A H 0.6188 0.2167 0.4233 0.037 Uiso 1 1 calc R . .
C18 C 0.63034(14) 0.3072(5) 0.2914(5) 0.0259(12) Uani 1 1 d . . .
C19 C 0.61900(13) 0.4169(4) 0.3257(5) 0.0266(11) Uani 1 1 d . . .
C20 C 0.60902(14) 0.4428(4) 0.4318(5) 0.0286(11) Uani 1 1 d . . .
H20A H 0.6082 0.3859 0.4842 0.034 Uiso 1 1 calc R . .
C21 C 0.60057(14) 0.5475(4) 0.4605(5) 0.0302(12) Uani 1 1 d . . .
C22 C 0.60305(15) 0.6280(5) 0.3791(5) 0.0359(13) Uani 1 1 d . . .
H22A H 0.5980 0.7026 0.3954 0.043 Uiso 1 1 calc R . .
C23 C 0.61262(15) 0.6003(5) 0.2773(5) 0.0358(13) Uani 1 1 d . . .
H23A H 0.6140 0.6567 0.2244 0.043 Uiso 1 1 calc R . .
C24 C 0.63787(17) 0.0075(5) 0.3819(6) 0.0432(16) Uani 1 1 d . . .
C25 C 0.6539(3) 0.0221(7) 0.4890(7) 0.079(3) Uani 1 1 d . . .
H25A H 0.6395 0.0677 0.5346 0.119 Uiso 1 1 calc R . .
H25B H 0.6756 0.0583 0.4801 0.119 Uiso 1 1 calc R . .
H25C H 0.6571 -0.0501 0.5227 0.119 Uiso 1 1 calc R . .
C26 C 0.6528(3) -0.0924(6) 0.3228(7) 0.064(2) Uani 1 1 d . . .
H26A H 0.6498 -0.1587 0.3668 0.097 Uiso 1 1 calc R . .
H26B H 0.6767 -0.0800 0.3104 0.097 Uiso 1 1 calc R . .
H26C H 0.6414 -0.1022 0.2538 0.097 Uiso 1 1 calc R . .
C27 C 0.5997(2) -0.0175(7) 0.3963(8) 0.068(3) Uani 1 1 d . . .
H27A H 0.5886 0.0468 0.4281 0.103 Uiso 1 1 calc R . .
H27B H 0.5969 -0.0812 0.4438 0.103 Uiso 1 1 calc R . .
H27C H 0.5897 -0.0336 0.3262 0.103 Uiso 1 1 calc R . .
C28 C 0.59021(16) 0.5772(5) 0.5742(5) 0.0391(15) Uani 1 1 d . . .
C29 C 0.6207(2) 0.5624(11) 0.6487(8) 0.095(4) Uani 1 1 d . . .
H29A H 0.6403 0.5963 0.6156 0.142 Uiso 1 1 calc R . .
H29B H 0.6248 0.4836 0.6599 0.142 Uiso 1 1 calc R . .
H29C H 0.6162 0.5978 0.7180 0.142 Uiso 1 1 calc R . .
C30 C 0.5761(2) 0.6915(6) 0.5851(8) 0.081(3) Uani 1 1 d . . .
H30A H 0.5599 0.7047 0.5276 0.121 Uiso 1 1 calc R . .
H30B H 0.5942 0.7456 0.5799 0.121 Uiso 1 1 calc R . .
H30C H 0.5650 0.6988 0.6549 0.121 Uiso 1 1 calc R . .
C31 C 0.5628(2) 0.4993(7) 0.6164(7) 0.072(3) Uani 1 1 d . . .
H31A H 0.5422 0.5108 0.5752 0.109 Uiso 1 1 calc R . .
H31B H 0.5586 0.5149 0.6924 0.109 Uiso 1 1 calc R . .
H31C H 0.5701 0.4227 0.6084 0.109 Uiso 1 1 calc R . .
C32 C 0.70618(14) 0.4821(5) 0.1891(5) 0.0334(13) Uani 1 1 d . . .
H32A H 0.7044 0.4077 0.2121 0.040 Uiso 1 1 calc R . .
C33 C 0.73476(15) 0.5407(5) 0.2152(5) 0.0338(13) Uani 1 1 d . . .
H33A H 0.7524 0.5051 0.2527 0.041 Uiso 1 1 calc R . .
C34 C 0.73788(14) 0.6508(5) 0.1868(5) 0.0340(13) Uani 1 1 d . . .
C35 C 0.71144(14) 0.6949(4) 0.1282(4) 0.0323(13) Uani 1 1 d . . .
H35A H 0.7124 0.7698 0.1061 0.039 Uiso 1 1 calc R . .
C36 C 0.68379(11) 0.6321(4) 0.1014(6) 0.0290(10) Uani 1 1 d . . .
C37 C 0.65495(14) 0.6735(4) 0.0378(4) 0.0282(11) Uani 1 1 d . . .
C38 C 0.65264(14) 0.7793(5) -0.0040(5) 0.0330(12) Uani 1 1 d . . .
H38A H 0.6704 0.8300 0.0060 0.040 Uiso 1 1 calc R . .
C39 C 0.62421(15) 0.8112(5) -0.0608(4) 0.0314(12) Uani 1 1 d . A .
C40 C 0.59934(15) 0.7331(5) -0.0732(5) 0.0365(13) Uani 1 1 d . . .
H40A H 0.5796 0.7509 -0.1119 0.044 Uiso 1 1 calc R . .
C41 C 0.60316(14) 0.6286(5) -0.0294(5) 0.0323(12) Uani 1 1 d . . .
H41A H 0.5857 0.5766 -0.0390 0.039 Uiso 1 1 calc R . .
C42 C 0.76784(16) 0.7223(6) 0.2176(6) 0.0444(15) Uani 1 1 d . . .
C43 C 0.79460(17) 0.6547(6) 0.2820(6) 0.0516(18) Uani 1 1 d . . .
H43A H 0.7852 0.6324 0.3514 0.077 Uiso 1 1 calc R . .
H43B H 0.8144 0.7006 0.2939 0.077 Uiso 1 1 calc R . .
H43C H 0.8009 0.5890 0.2409 0.077 Uiso 1 1 calc R . .
C44 C 0.7557(2) 0.8140(7) 0.2892(7) 0.062(2) Uani 1 1 d . . .
H44A H 0.7409 0.8626 0.2483 0.093 Uiso 1 1 calc R . .
H44B H 0.7748 0.8563 0.3157 0.093 Uiso 1 1 calc R . .
H44C H 0.7435 0.7827 0.3502 0.093 Uiso 1 1 calc R . .
C45 C 0.78409(17) 0.7665(6) 0.1165(8) 0.062(2) Uani 1 1 d . . .
H45A H 0.7669 0.7979 0.0694 0.094 Uiso 1 1 calc R . .
H45B H 0.7956 0.7063 0.0790 0.094 Uiso 1 1 calc R . .
H45C H 0.8003 0.8237 0.1356 0.094 Uiso 1 1 calc R . .
C46 C 0.62083(16) 0.9272(5) -0.1078(6) 0.0405(15) Uani 1 1 d . . .
C47 C 0.5871(3) 0.9383(11) -0.1775(11) 0.040(3) Uiso 0.50 1 d P A 1
H47A H 0.5904 0.9044 -0.2481 0.061 Uiso 0.50 1 calc PR A 1
H47B H 0.5815 1.0164 -0.1865 0.061 Uiso 0.50 1 calc PR A 1
H47C H 0.5688 0.9007 -0.1401 0.061 Uiso 0.50 1 calc PR A 1
C47A C 0.6120(5) 0.9219(18) -0.2212(17) 0.083(6) Uiso 0.50 1 d P A 2
H47D H 0.6322 0.9089 -0.2639 0.124 Uiso 0.50 1 calc PR A 2
H47E H 0.6017 0.9917 -0.2431 0.124 Uiso 0.50 1 calc PR A 2
H47F H 0.5962 0.8615 -0.2328 0.124 Uiso 0.50 1 calc PR A 2
C48 C 0.6467(5) 0.9457(14) -0.1883(16) 0.064(4) Uiso 0.50 1 d P A 1
H48A H 0.6688 0.9393 -0.1545 0.096 Uiso 0.50 1 calc PR A 1
H48B H 0.6442 1.0196 -0.2189 0.096 Uiso 0.50 1 calc PR A 1
H48C H 0.6446 0.8905 -0.2454 0.096 Uiso 0.50 1 calc PR A 1
C48A C 0.6536(4) 0.9940(14) -0.1030(14) 0.059(4) Uiso 0.50 1 d P A 2
H48D H 0.6686 0.9611 -0.0496 0.088 Uiso 0.50 1 calc PR A 2
H48E H 0.6486 1.0703 -0.0826 0.088 Uiso 0.50 1 calc PR A 2
H48F H 0.6644 0.9929 -0.1737 0.088 Uiso 0.50 1 calc PR A 2
C49 C 0.6220(4) 1.0090(13) -0.0244(13) 0.052(3) Uiso 0.50 1 d P A 1
H49A H 0.6426 1.0003 0.0170 0.078 Uiso 0.50 1 calc PR A 1
H49B H 0.6027 0.9997 0.0233 0.078 Uiso 0.50 1 calc PR A 1
H49C H 0.6214 1.0826 -0.0567 0.078 Uiso 0.50 1 calc PR A 1
C49A C 0.5986(4) 0.9889(16) -0.0252(15) 0.066(4) Uiso 0.50 1 d P A 2
H49D H 0.6113 1.0010 0.0411 0.099 Uiso 0.50 1 calc PR A 2
H49E H 0.5787 0.9446 -0.0094 0.099 Uiso 0.50 1 calc PR A 2
H49F H 0.5917 1.0601 -0.0551 0.099 Uiso 0.50 1 calc PR A 2
P1 P 0.71570(5) 0.4003(2) -0.51304(18) 0.0606(5) Uani 1 1 d . . .
F11 F 0.74014(11) 0.5007(4) -0.5309(4) 0.0709(12) Uani 1 1 d . . .
F12 F 0.68833(12) 0.4590(5) -0.5879(4) 0.0825(16) Uani 1 1 d . . .
F13 F 0.69081(15) 0.3000(6) -0.4963(5) 0.104(2) Uani 1 1 d . . .
F14 F 0.73121(11) 0.3410(4) -0.6143(4) 0.0649(12) Uani 1 1 d . . .
F15 F 0.70039(13) 0.4585(4) -0.4096(5) 0.0911(17) Uani 1 1 d . . .
F16 F 0.74273(16) 0.3421(5) -0.4396(4) 0.0918(17) Uani 1 1 d . . .
P2 P 0.50542(5) 0.31095(18) 0.37381(16) 0.0529(5) Uani 1 1 d . . .
F21 F 0.47579(14) 0.3837(5) 0.4233(5) 0.0935(18) Uani 1 1 d . B .
F22 F 0.53466(14) 0.2410(5) 0.3221(7) 0.115(2) Uani 1 1 d . B .
F23 F 0.4902(3) 0.3357(11) 0.2576(10) 0.104(4) Uiso 0.569(13) 1 d P B 1
F24 F 0.5289(3) 0.4148(9) 0.3593(10) 0.085(3) Uiso 0.569(13) 1 d P B 1
F25 F 0.5169(3) 0.2911(9) 0.4925(9) 0.087(3) Uiso 0.569(13) 1 d P B 1
F26 F 0.4820(2) 0.2051(8) 0.3816(9) 0.080(3) Uiso 0.569(13) 1 d P B 1
F23A F 0.5174(4) 0.4108(14) 0.3008(16) 0.106(6) Uiso 0.431(13) 1 d P B 2
F24A F 0.5309(5) 0.3441(17) 0.4631(17) 0.129(7) Uiso 0.431(13) 1 d P B 2
F25A F 0.4979(5) 0.2063(16) 0.4490(18) 0.130(7) Uiso 0.431(13) 1 d P B 2
F26A F 0.4817(4) 0.2590(15) 0.2868(13) 0.102(6) Uiso 0.431(13) 1 d P B 2
O1EA O 0.48252(12) 0.1712(4) 0.7545(4) 0.0545(13) Uani 1 1 d . . .
H1EH H 0.4812 0.1035 0.7413 0.082 Uiso 1 1 calc R . .
C1EA C 0.4685(2) 0.3517(6) 0.6982(7) 0.058(2) Uani 1 1 d . . .
H1EA H 0.4485 0.3967 0.6861 0.087 Uiso 1 1 calc R . .
H1EB H 0.4854 0.3698 0.6442 0.087 Uiso 1 1 calc R . .
H1EC H 0.4774 0.3667 0.7701 0.087 Uiso 1 1 calc R . .
C2EA C 0.4593(2) 0.2294(7) 0.6893(7) 0.062(2) Uani 1 1 d . . .
H2EA H 0.4362 0.2168 0.7150 0.075 Uiso 1 1 calc R . .
H2EB H 0.4609 0.2045 0.6137 0.075 Uiso 1 1 calc R . .
O1AW O 0.71327(17) -0.0232(6) 0.0774(6) 0.0305(17) Uiso 0.50 1 d P C 1
C2AA C 0.7306(3) 0.0422(9) 0.0584(10) 0.033(2) Uiso 0.50 1 d P C 1
C3AA C 0.7391(4) 0.0942(13) -0.0498(13) 0.060(4) Uiso 0.50 1 d P C 1
H3AA H 0.7274 0.0544 -0.1071 0.090 Uiso 0.50 1 calc PR C 1
H3AB H 0.7632 0.0902 -0.0619 0.090 Uiso 0.50 1 calc PR C 1
H3AC H 0.7320 0.1715 -0.0499 0.090 Uiso 0.50 1 calc PR C 1
C1AA C 0.7485(4) 0.0997(13) 0.1590(14) 0.056(4) Uiso 0.50 1 d P C 1
H1AA H 0.7415 0.0630 0.2254 0.084 Uiso 0.50 1 calc PR C 1
H1AB H 0.7422 0.1777 0.1620 0.084 Uiso 0.50 1 calc PR C 1
H1AC H 0.7728 0.0938 0.1512 0.084 Uiso 0.50 1 calc PR C 1
O1WA O 0.7490(3) 0.0876(9) 0.0800(11) 0.067(3) Uiso 0.50 1 d P D 2
O1EB O 0.4760(3) -0.0430(8) 0.6986(9) 0.053(2) Uiso 0.50 1 d PD . .
H1EG H 0.4578 -0.0248 0.7272 0.080 Uiso 0.50 1 calc PR . .
C1EB C 0.5011(5) -0.0666(18) 0.6344(17) 0.100(7) Uiso 0.50 1 d PD . .
H1ED H 0.5097 -0.0704 0.5607 0.150 Uiso 0.50 1 calc PR . .
H1EE H 0.5042 -0.1380 0.6698 0.150 Uiso 0.50 1 calc PR . .
H1EF H 0.5132 -0.0095 0.6742 0.150 Uiso 0.50 1 calc PR . .
C2EB C 0.4737(6) -0.046(2) 0.632(2) 0.094(7) Uiso 0.50 1 d P . .
H2EC H 0.4682 0.0255 0.5980 0.112 Uiso 0.50 1 calc PR . .
H2ED H 0.4590 -0.1059 0.6067 0.112 Uiso 0.50 1 calc PR . .
H13 H 0.5653(18) 0.143(6) -0.436(7) 0.06(2) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N5 2.055(4) . ?
Ru1 N6 2.053(5) . ?
Ru1 N2 2.067(4) . ?
Ru1 N1 2.066(5) . ?
Ru1 N7 2.059(5) . ?
Ru1 N8 2.065(4) . ?
N1 C1 1.324(7) . ?
N1 C12 1.361(7) . ?
N2 C10 1.318(7) . ?
N2 C11 1.379(7) . ?
N3 C13 1.333(8) . ?
N3 C5 1.358(7) . ?
N3 H3 0.8800 . ?
N4 C13 1.331(8) . ?
N4 C6 1.378(7) . ?
N5 C14 1.349(7) . ?
N5 C18 1.368(8) . ?
N6 C19 1.349(7) . ?
N6 C23 1.359(7) . ?
N7 C32 1.326(7) . ?
N7 C36 1.355(6) . ?
N8 C41 1.330(7) . ?
N8 C37 1.364(7) . ?
C1 C2 1.387(8) . ?
C1 H1A 0.9500 . ?
C2 C3 1.345(9) . ?
C2 H2A 0.9500 . ?
C3 C4 1.410(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.426(8) . ?
C4 C12 1.431(8) . ?
C5 C6 1.374(8) . ?
C6 C7 1.425(8) . ?
C7 C11 1.404(8) . ?
C7 C8 1.417(8) . ?
C8 C9 1.351(9) . ?
C8 H8A 0.9500 . ?
C9 C10 1.393(8) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C12 1.451(8) . ?
C13 H13 0.94(8) . ?
C14 C15 1.387(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.378(8) . ?
C15 H15A 0.9500 . ?
C16 C17 1.393(8) . ?
C16 C24 1.522(8) . ?
C17 C18 1.383(8) . ?
C17 H17A 0.9500 . ?
C18 C19 1.470(7) . ?
C19 C20 1.415(8) . ?
C20 C21 1.362(7) . ?
C20 H20A 0.9500 . ?
C21 C22 1.411(8) . ?
C21 C28 1.518(8) . ?
C22 C23 1.366(9) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C25 1.490(12) . ?
C24 C26 1.539(10) . ?
C24 C27 1.570(11) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.504(9) . ?
C28 C31 1.540(10) . ?
C28 C29 1.542(11) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.386(8) . ?
C32 H32A 0.9500 . ?
C33 C34 1.388(8) . ?
C33 H33A 0.9500 . ?
C34 C35 1.392(8) . ?
C34 C42 1.529(8) . ?
C35 C36 1.384(7) . ?
C35 H35A 0.9500 . ?
C36 C37 1.487(8) . ?
C37 C38 1.389(8) . ?
C38 C39 1.394(8) . ?
C38 H38A 0.9500 . ?
C39 C40 1.384(9) . ?
C39 C46 1.530(8) . ?
C40 C41 1.388(8) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
C42 C44 1.506(10) . ?
C42 C45 1.516(11) . ?
C42 C43 1.569(10) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C49 1.436(17) . ?
C46 C48 1.46(2) . ?
C46 C47A 1.46(2) . ?
C46 C48A 1.543(17) . ?
C46 C49A 1.553(19) . ?
C46 C47 1.611(14) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
P1 F11 1.579(5) . ?
P1 F14 1.578(5) . ?
P1 F13 1.586(6) . ?
P1 F16 1.583(6) . ?
P1 F15 1.592(6) . ?
P1 F12 1.605(6) . ?
P2 F24A 1.56(2) . ?
P2 F25 1.566(11) . ?
P2 F26A 1.573(16) . ?
P2 F22 1.583(6) . ?
P2 F24 1.582(11) . ?
P2 F23A 1.588(18) . ?
P2 F26 1.594(10) . ?
P2 F23 1.598(12) . ?
P2 F21 1.602(5) . ?
P2 F25A 1.61(2) . ?
O1EA C2EA 1.421(9) . ?
O1EA H1EH 0.8400 . ?
C1EA C2EA 1.533(11) . ?
C1EA H1EA 0.9800 . ?
C1EA H1EB 0.9800 . ?
C1EA H1EC 0.9800 . ?
C2EA H2EA 0.9900 . ?
C2EA H2EB 0.9900 . ?
O1AW C2AA 1.080(13) . ?
C2AA C3AA 1.53(2) . ?
C2AA C1AA 1.60(2) . ?
C3AA H3AA 0.9800 . ?
C3AA H3AB 0.9800 . ?
C3AA H3AC 0.9800 . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
O1EB C2EB 0.83(2) . ?
O1EB H1EG 0.8400 . ?
C1EB C2EB 1.13(3) . ?
C1EB H1ED 0.9800 . ?
C1EB H1EE 0.9800 . ?
C1EB H1EF 0.9800 . ?
C2EB H2EC 0.9900 . ?
C2EB H2ED 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
N5 Ru1 N6 77.60(17) . . ?
N5 Ru1 N2 96.81(17) . . ?
N6 Ru1 N2 173.80(17) . . ?
N5 Ru1 N1 87.63(17) . . ?
N6 Ru1 N1 96.76(17) . . ?
N2 Ru1 N1 80.21(17) . . ?
N5 Ru1 N7 99.62(18) . . ?
N6 Ru1 N7 87.99(18) . . ?
N2 Ru1 N7 95.65(17) . . ?
N1 Ru1 N7 172.08(17) . . ?
N5 Ru1 N8 173.76(18) . . ?
N6 Ru1 N8 96.43(18) . . ?
N2 Ru1 N8 89.24(18) . . ?
N1 Ru1 N8 94.93(17) . . ?
N7 Ru1 N8 78.18(17) . . ?
C1 N1 C12 117.4(5) . . ?
C1 N1 Ru1 128.9(4) . . ?
C12 N1 Ru1 113.6(4) . . ?
C10 N2 C11 117.3(5) . . ?
C10 N2 Ru1 129.2(4) . . ?
C11 N2 Ru1 113.5(4) . . ?
C13 N3 C5 107.5(5) . . ?
C13 N3 H3 126.2 . . ?
C5 N3 H3 126.2 . . ?
C13 N4 C6 103.8(5) . . ?
C14 N5 C18 116.9(5) . . ?
C14 N5 Ru1 125.9(4) . . ?
C18 N5 Ru1 116.8(4) . . ?
C19 N6 C23 117.9(5) . . ?
C19 N6 Ru1 116.9(4) . . ?
C23 N6 Ru1 125.1(4) . . ?
C32 N7 C36 118.5(5) . . ?
C32 N7 Ru1 124.9(4) . . ?
C36 N7 Ru1 116.5(3) . . ?
C41 N8 C37 117.3(5) . . ?
C41 N8 Ru1 125.9(4) . . ?
C37 N8 Ru1 116.7(4) . . ?
N1 C1 C2 123.8(6) . . ?
N1 C1 H1A 118.1 . . ?
C2 C1 H1A 118.1 . . ?
C3 C2 C1 120.3(6) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C2 C3 C4 119.2(6) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C5 C4 C3 128.1(5) . . ?
C5 C4 C12 114.6(5) . . ?
C3 C4 C12 117.3(5) . . ?
N3 C5 C6 105.7(5) . . ?
N3 C5 C4 129.5(5) . . ?
C6 C5 C4 124.8(5) . . ?
N4 C6 C5 110.2(5) . . ?
N4 C6 C7 128.8(5) . . ?
C5 C6 C7 120.8(5) . . ?
C11 C7 C8 117.1(5) . . ?
C11 C7 C6 117.3(5) . . ?
C8 C7 C6 125.5(5) . . ?
C9 C8 C7 118.6(5) . . ?
C9 C8 H8A 120.7 . . ?
C7 C8 H8A 120.7 . . ?
C8 C9 C10 121.1(5) . . ?
C8 C9 H9A 119.5 . . ?
C10 C9 H9A 119.5 . . ?
N2 C10 C9 122.8(5) . . ?
N2 C10 H10A 118.6 . . ?
C9 C10 H10A 118.6 . . ?
N2 C11 C7 123.1(5) . . ?
N2 C11 C12 115.6(5) . . ?
C7 C11 C12 121.2(5) . . ?
N1 C12 C4 122.1(5) . . ?
N1 C12 C11 116.8(5) . . ?
C4 C12 C11 121.1(5) . . ?
N4 C13 N3 112.7(5) . . ?
N4 C13 H13 106(5) . . ?
N3 C13 H13 140(5) . . ?
N5 C14 C15 122.1(5) . . ?
N5 C14 H14A 118.9 . . ?
C15 C14 H14A 118.9 . . ?
C14 C15 C16 121.8(5) . . ?
C14 C15 H15A 119.1 . . ?
C16 C15 H15A 119.1 . . ?
C15 C16 C17 115.9(5) . . ?
C15 C16 C24 122.6(5) . . ?
C17 C16 C24 121.5(6) . . ?
C18 C17 C16 120.9(5) . . ?
C18 C17 H17A 119.6 . . ?
C16 C17 H17A 119.6 . . ?
N5 C18 C17 122.3(5) . . ?
N5 C18 C19 113.0(5) . . ?
C17 C18 C19 124.7(5) . . ?
N6 C19 C20 121.1(5) . . ?
N6 C19 C18 114.8(5) . . ?
C20 C19 C18 124.0(5) . . ?
C21 C20 C19 121.4(5) . . ?
C21 C20 H20A 119.3 . . ?
C19 C20 H20A 119.3 . . ?
C20 C21 C22 116.1(5) . . ?
C20 C21 C28 122.2(5) . . ?
C22 C21 C28 121.6(5) . . ?
C23 C22 C21 121.1(5) . . ?
C23 C22 H22A 119.5 . . ?
C21 C22 H22A 119.5 . . ?
N6 C23 C22 122.4(6) . . ?
N6 C23 H23A 118.8 . . ?
C22 C23 H23A 118.8 . . ?
C25 C24 C16 110.4(6) . . ?
C25 C24 C26 110.7(6) . . ?
C16 C24 C26 111.9(6) . . ?
C25 C24 C27 109.8(7) . . ?
C16 C24 C27 107.5(5) . . ?
C26 C24 C27 106.3(6) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C21 113.9(6) . . ?
C30 C28 C31 105.5(6) . . ?
C21 C28 C31 111.5(6) . . ?
C30 C28 C29 110.5(7) . . ?
C21 C28 C29 108.5(6) . . ?
C31 C28 C29 106.6(7) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N7 C32 C33 122.7(5) . . ?
N7 C32 H32A 118.7 . . ?
C33 C32 H32A 118.7 . . ?
C34 C33 C32 120.6(5) . . ?
C34 C33 H33A 119.7 . . ?
C32 C33 H33A 119.7 . . ?
C33 C34 C35 115.8(5) . . ?
C33 C34 C42 123.5(5) . . ?
C35 C34 C42 120.7(5) . . ?
C36 C35 C34 121.6(5) . . ?
C36 C35 H35A 119.2 . . ?
C34 C35 H35A 119.2 . . ?
N7 C36 C35 120.9(5) . . ?
N7 C36 C37 114.8(4) . . ?
C35 C36 C37 124.3(4) . . ?
N8 C37 C38 122.2(5) . . ?
N8 C37 C36 113.5(4) . . ?
C38 C37 C36 124.3(5) . . ?
C39 C38 C37 120.1(5) . . ?
C39 C38 H38A 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C40 C39 C38 117.0(5) . . ?
C40 C39 C46 121.6(5) . . ?
C38 C39 C46 121.4(5) . . ?
C41 C40 C39 120.2(6) . . ?
C41 C40 H40A 119.9 . . ?
C39 C40 H40A 119.9 . . ?
N8 C41 C40 123.3(5) . . ?
N8 C41 H41A 118.4 . . ?
C40 C41 H41A 118.4 . . ?
C44 C42 C45 111.6(6) . . ?
C44 C42 C34 108.3(6) . . ?
C45 C42 C34 109.2(6) . . ?
C44 C42 C43 107.7(6) . . ?
C45 C42 C43 108.4(6) . . ?
C34 C42 C43 111.6(5) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C49 C46 C48 111.6(10) . . ?
C49 C46 C47A 137.6(12) . . ?
C48 C46 C47A 60.9(12) . . ?
C49 C46 C48A 65.3(9) . . ?
C48 C46 C48A 48.9(9) . . ?
C47A C46 C48A 105.5(12) . . ?
C49 C46 C39 110.8(8) . . ?
C48 C46 C39 109.9(8) . . ?
C47A C46 C39 110.6(10) . . ?
C48A C46 C39 113.1(8) . . ?
C49 C46 C49A 37.5(8) . . ?
C48 C46 C49A 142.0(11) . . ?
C47A C46 C49A 121.6(12) . . ?
C48A C46 C49A 102.0(10) . . ?
C39 C46 C49A 103.9(9) . . ?
C49 C46 C47 111.0(9) . . ?
C48 C46 C47 102.3(10) . . ?
C47A C46 C47 43.8(10) . . ?
C48A C46 C47 133.7(9) . . ?
C39 C46 C47 110.9(6) . . ?
C49A C46 C47 80.5(9) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C47A H47D 109.5 . . ?
C46 C47A H47E 109.5 . . ?
H47D C47A H47E 109.5 . . ?
C46 C47A H47F 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C48A H48D 109.5 . . ?
C46 C48A H48E 109.5 . . ?
H48D C48A H48E 109.5 . . ?
C46 C48A H48F 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C49A H49D 109.5 . . ?
C46 C49A H49E 109.5 . . ?
H49D C49A H49E 109.5 . . ?
C46 C49A H49F 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
F11 P1 F14 89.7(3) . . ?
F11 P1 F13 179.2(4) . . ?
F14 P1 F13 90.2(3) . . ?
F11 P1 F16 90.1(3) . . ?
F14 P1 F16 89.4(3) . . ?
F13 P1 F16 90.7(3) . . ?
F11 P1 F15 90.6(3) . . ?
F14 P1 F15 179.0(3) . . ?
F13 P1 F15 89.6(3) . . ?
F16 P1 F15 89.7(3) . . ?
F11 P1 F12 89.9(3) . . ?
F14 P1 F12 90.4(3) . . ?
F13 P1 F12 89.3(3) . . ?
F16 P1 F12 179.8(4) . . ?
F15 P1 F12 90.5(3) . . ?
F24A P2 F25 34.5(7) . . ?
F24A P2 F26A 171.2(9) . . ?
F25 P2 F26A 140.0(8) . . ?
F24A P2 F22 86.8(8) . . ?
F25 P2 F22 94.8(5) . . ?
F26A P2 F22 87.2(6) . . ?
F24A P2 F24 59.2(9) . . ?
F25 P2 F24 93.2(6) . . ?
F26A P2 F24 126.8(8) . . ?
F22 P2 F24 86.7(5) . . ?
F24A P2 F23A 90.8(10) . . ?
F25 P2 F23A 124.6(8) . . ?
F26A P2 F23A 95.4(9) . . ?
F22 P2 F23A 87.3(7) . . ?
F24 P2 F23A 31.6(6) . . ?
F24A P2 F26 123.3(9) . . ?
F25 P2 F26 89.5(6) . . ?
F26A P2 F26 50.4(7) . . ?
F22 P2 F26 91.6(4) . . ?
F24 P2 F26 176.9(6) . . ?
F23A P2 F26 145.8(8) . . ?
F24A P2 F23 147.7(10) . . ?
F25 P2 F23 174.2(6) . . ?
F26A P2 F23 38.9(6) . . ?
F22 P2 F23 90.8(5) . . ?
F24 P2 F23 88.5(6) . . ?
F23A P2 F23 56.9(8) . . ?
F26 P2 F23 89.0(6) . . ?
F24A P2 F21 93.9(7) . . ?
F25 P2 F21 86.5(5) . . ?
F26A P2 F21 92.2(6) . . ?
F22 P2 F21 178.5(4) . . ?
F24 P2 F21 92.5(5) . . ?
F23A P2 F21 91.3(6) . . ?
F26 P2 F21 89.1(4) . . ?
F23 P2 F21 87.9(5) . . ?
F24A P2 F25A 84.9(11) . . ?
F25 P2 F25A 52.0(8) . . ?
F26A P2 F25A 88.3(10) . . ?
F22 P2 F25A 87.3(8) . . ?
F24 P2 F25A 143.9(9) . . ?
F23A P2 F25A 173.3(10) . . ?
F26 P2 F25A 38.4(7) . . ?
F23 P2 F25A 127.2(9) . . ?
F21 P2 F25A 94.1(7) . . ?
C2EA O1EA H1EH 109.5 . . ?
C2EA C1EA H1EA 109.5 . . ?
C2EA C1EA H1EB 109.5 . . ?
H1EA C1EA H1EB 109.5 . . ?
C2EA C1EA H1EC 109.5 . . ?
H1EA C1EA H1EC 109.5 . . ?
H1EB C1EA H1EC 109.5 . . ?
O1EA C2EA C1EA 106.4(7) . . ?
O1EA C2EA H2EA 110.4 . . ?
C1EA C2EA H2EA 110.4 . . ?
O1EA C2EA H2EB 110.4 . . ?
C1EA C2EA H2EB 110.4 . . ?
H2EA C2EA H2EB 108.6 . . ?
O1AW C2AA C3AA 129.7(12) . . ?
O1AW C2AA C1AA 115.9(12) . . ?
C3AA C2AA C1AA 114.3(11) . . ?
C2AA C3AA H3AA 109.5 . . ?
C2AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
C2AA C3AA H3AC 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
C2AA C1AA H1AA 109.5 . . ?
C2AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
C2AA C1AA H1AC 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C2EB O1EB H1EG 109.4 . . ?
C2EB C1EB H1ED 109.6 . . ?
C2EB C1EB H1EE 109.4 . . ?
H1ED C1EB H1EE 109.5 . . ?
C2EB C1EB H1EF 109.4 . . ?
H1ED C1EB H1EF 109.5 . . ?
H1EE C1EB H1EF 109.5 . . ?
O1EB C2EB C1EB 83(2) . . ?
O1EB C2EB H2EC 114.8 . . ?
C1EB C2EB H2EC 114.7 . . ?
O1EB C2EB H2ED 114.9 . . ?
C1EB C2EB H2ED 114.8 . . ?
H2EC C2EB H2ED 111.9 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.507
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.107
_database_code_depnum_ccdc_archive 'CCDC 893732'
#######################################################################
#
#                 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_FO3949
#TrackingRef 'jacs.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H62 N8 Ru, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C58 H65 F12 N9 P2 Ru'
_chemical_formula_weight         1279.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'

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

_cell_length_a                   38.6452(8)
_cell_length_b                   11.8866(2)
_cell_length_c                   12.7938(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5877.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    26981
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.49

_exptl_crystal_description       prism
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2632
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           ?

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26981
_diffrn_reflns_av_R_equivalents  0.1153
_diffrn_reflns_av_sigmaI/netI    0.0837
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         27.49
_reflns_number_total             9804
_reflns_number_gt                8354
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELTL/PC
_computing_publication_material  SHELXL-97

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0687P)²+12.5854P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_number_reflns         9804
_refine_ls_number_parameters     740
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.1446
_refine_ls_wR_factor_gt          0.1364
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.630087(9) 0.45080(3) 0.17296(4) 0.01120(10) Uani 1 1 d . . .
N1 N 0.58514(12) 0.5240(4) 0.2271(4) 0.0134(10) Uani 1 1 d . . .
N2 N 0.64690(12) 0.5151(4) 0.3133(3) 0.0115(9) Uani 1 1 d . . .
N3 N 0.54366(13) 0.6824(4) 0.5648(4) 0.0191(10) Uani 1 1 d . . .
N4 N 0.59735(13) 0.6852(4) 0.6295(4) 0.0214(11) Uani 1 1 d . . .
N5 N 0.63745(11) 0.5929(4) 0.0833(3) 0.0113(9) Uani 1 1 d . . .
N6 N 0.61171(12) 0.3995(4) 0.0301(3) 0.0119(9) Uani 1 1 d . . .
N7 N 0.67517(12) 0.3694(4) 0.1355(4) 0.0143(10) Uani 1 1 d . . .
N8 N 0.62426(11) 0.2994(4) 0.2494(4) 0.0132(9) Uani 1 1 d . . .
C1 C 0.55508(13) 0.5342(4) 0.1770(6) 0.0174(10) Uani 1 1 d . . .
H1A H 0.5535 0.5073 0.1072 0.021 Uiso 1 1 calc R . .
C2 C 0.52607(15) 0.5821(5) 0.2218(5) 0.0210(13) Uani 1 1 d . . .
H2A H 0.5054 0.5902 0.1824 0.025 Uiso 1 1 calc R . .
C3 C 0.52737(14) 0.6175(5) 0.3226(5) 0.0185(12) Uani 1 1 d . . .
H3A H 0.5073 0.6484 0.3542 0.022 Uiso 1 1 calc R . .
C4 C 0.55813(14) 0.6089(5) 0.3806(4) 0.0148(11) Uani 1 1 d . . .
C5 C 0.56497(14) 0.6434(5) 0.4864(4) 0.0144(11) Uani 1 1 d . . .
C13 C 0.56458(16) 0.7045(5) 0.6482(4) 0.0218(14) Uani 1 1 d . . .
H13A H 0.5562 0.7314 0.7134 0.026 Uiso 1 1 calc R . .
C6 C 0.59786(15) 0.6447(5) 0.5293(4) 0.0173(12) Uani 1 1 d . . .
C7 C 0.62729(14) 0.6036(5) 0.4736(4) 0.0152(11) Uani 1 1 d . . .
C8 C 0.66137(15) 0.5993(5) 0.5122(5) 0.0184(12) Uani 1 1 d . . .
H8A H 0.6665 0.6263 0.5804 0.022 Uiso 1 1 calc R . .
C9 C 0.68693(16) 0.5560(5) 0.4510(5) 0.0234(13) Uani 1 1 d . . .
H9A H 0.7101 0.5542 0.4759 0.028 Uiso 1 1 calc R . .
C10 C 0.67906(15) 0.5140(5) 0.3508(4) 0.0176(12) Uani 1 1 d . . .
H10A H 0.6972 0.4841 0.3089 0.021 Uiso 1 1 calc R . .
C11 C 0.62095(17) 0.5599(5) 0.3724(5) 0.0147(13) Uani 1 1 d . . .
C12 C 0.58734(15) 0.5640(5) 0.3274(4) 0.0138(11) Uani 1 1 d . . .
C14 C 0.50575(15) 0.6887(6) 0.5721(5) 0.0236(13) Uani 1 1 d . . .
H14A H 0.4985 0.6590 0.6409 0.028 Uiso 1 1 calc R . .
H14B H 0.4956 0.6396 0.5176 0.028 Uiso 1 1 calc R . .
C15 C 0.49130(14) 0.8052(5) 0.5593(5) 0.0230(13) Uani 1 1 d . . .
C16 C 0.4721(2) 0.8518(7) 0.6382(6) 0.043(2) Uani 1 1 d . . .
H16A H 0.4686 0.8109 0.7012 0.052 Uiso 1 1 calc R . .
C17 C 0.4578(3) 0.9574(8) 0.6272(9) 0.071(3) Uani 1 1 d . . .
H17A H 0.4437 0.9874 0.6815 0.086 Uiso 1 1 calc R . .
C18 C 0.4636(2) 1.0188(7) 0.5390(9) 0.063(3) Uani 1 1 d . . .
H18A H 0.4539 1.0919 0.5322 0.075 Uiso 1 1 calc R . .
C19 C 0.4833(2) 0.9757(6) 0.4608(7) 0.0409(19) Uani 1 1 d . . .
H19A H 0.4877 1.0197 0.4003 0.049 Uiso 1 1 calc R . .
C20 C 0.49694(19) 0.8689(6) 0.4679(6) 0.0334(16) Uani 1 1 d . . .
H20A H 0.5100 0.8386 0.4118 0.040 Uiso 1 1 calc R . .
C21 C 0.64950(16) 0.6912(5) 0.1181(4) 0.0192(13) Uani 1 1 d . . .
H21A H 0.6570 0.6958 0.1886 0.023 Uiso 1 1 calc R . .
C22 C 0.65163(16) 0.7856(5) 0.0572(5) 0.0226(14) Uani 1 1 d . . .
H22A H 0.6604 0.8535 0.0861 0.027 Uiso 1 1 calc R . .
C23 C 0.64103(15) 0.7828(5) -0.0468(5) 0.0173(12) Uani 1 1 d . . .
C24 C 0.62919(13) 0.6795(5) -0.0837(5) 0.0183(12) Uani 1 1 d . . .
H24A H 0.6221 0.6731 -0.1545 0.022 Uiso 1 1 calc R . .
C25 C 0.62749(15) 0.5864(6) -0.0199(5) 0.0134(12) Uani 1 1 d . . .
C26 C 0.61428(13) 0.4745(5) -0.0505(4) 0.0121(11) Uani 1 1 d . . .
C27 C 0.60629(14) 0.4450(5) -0.1521(4) 0.0146(11) Uani 1 1 d . . .
H27A H 0.6086 0.4992 -0.2062 0.018 Uiso 1 1 calc R . .
C28 C 0.59478(14) 0.3364(5) -0.1768(4) 0.0153(12) Uani 1 1 d . . .
C29 C 0.59107(14) 0.2632(5) -0.0932(5) 0.0184(12) Uani 1 1 d . . .
H29A H 0.5825 0.1893 -0.1049 0.022 Uiso 1 1 calc R . .
C30 C 0.59968(16) 0.2967(5) 0.0075(5) 0.0180(13) Uani 1 1 d . . .
H30A H 0.5969 0.2443 0.0629 0.022 Uiso 1 1 calc R . .
C31 C 0.64279(19) 0.8879(6) -0.1173(5) 0.0274(15) Uani 1 1 d . . .
C32 C 0.6730(3) 0.8746(8) -0.1883(8) 0.0661(17) Uani 1 1 d . . .
H32A H 0.6790 0.9478 -0.2185 0.099 Uiso 1 1 calc R . .
H32B H 0.6671 0.8219 -0.2445 0.099 Uiso 1 1 calc R . .
H32C H 0.6928 0.8453 -0.1487 0.099 Uiso 1 1 calc R . .
C33 C 0.6483(3) 0.9958(8) -0.0542(8) 0.0661(17) Uani 1 1 d . . .
H33A H 0.6501 1.0600 -0.1020 0.099 Uiso 1 1 calc R . .
H33B H 0.6697 0.9894 -0.0135 0.099 Uiso 1 1 calc R . .
H33C H 0.6287 1.0070 -0.0068 0.099 Uiso 1 1 calc R . .
C34 C 0.6092(3) 0.9010(8) -0.1768(8) 0.0661(17) Uani 1 1 d . . .
H34A H 0.6105 0.9675 -0.2219 0.099 Uiso 1 1 calc R . .
H34B H 0.5900 0.9100 -0.1272 0.099 Uiso 1 1 calc R . .
H34C H 0.6052 0.8340 -0.2197 0.099 Uiso 1 1 calc R . .
C35 C 0.58814(16) 0.2980(5) -0.2879(5) 0.0213(13) Uani 1 1 d . . .
C36 C 0.55971(18) 0.2099(6) -0.2947(5) 0.0288(15) Uani 1 1 d . . .
H36A H 0.5385 0.2397 -0.2633 0.043 Uiso 1 1 calc R . .
H36B H 0.5669 0.1421 -0.2569 0.043 Uiso 1 1 calc R . .
H36C H 0.5554 0.1912 -0.3681 0.043 Uiso 1 1 calc R . .
C37 C 0.62227(16) 0.2429(7) -0.3258(8) 0.0413(17) Uani 1 1 d . . .
H37A H 0.6412 0.2973 -0.3199 0.062 Uiso 1 1 calc R . .
H37B H 0.6198 0.2196 -0.3989 0.062 Uiso 1 1 calc R . .
H37C H 0.6274 0.1770 -0.2825 0.062 Uiso 1 1 calc R . .
C38 C 0.5793(2) 0.3963(6) -0.3596(5) 0.0393(19) Uani 1 1 d . . .
H38A H 0.5583 0.4335 -0.3343 0.059 Uiso 1 1 calc R . .
H38B H 0.5754 0.3684 -0.4307 0.059 Uiso 1 1 calc R . .
H38C H 0.5985 0.4502 -0.3598 0.059 Uiso 1 1 calc R . .
C39 C 0.70060(15) 0.4117(5) 0.0763(5) 0.0170(12) Uani 1 1 d . . .
H39A H 0.6985 0.4872 0.0527 0.020 Uiso 1 1 calc R . .
C40 C 0.72949(16) 0.3521(5) 0.0478(5) 0.0197(13) Uani 1 1 d . . .
H40A H 0.7465 0.3859 0.0043 0.024 Uiso 1 1 calc R . .
C41 C 0.73393(14) 0.2427(5) 0.0823(4) 0.0189(13) Uani 1 1 d . . .
C42 C 0.70757(14) 0.1979(5) 0.1454(4) 0.0168(12) Uani 1 1 d . . .
H42A H 0.7095 0.1234 0.1715 0.020 Uiso 1 1 calc R . .
C43 C 0.67870(12) 0.2618(4) 0.1698(6) 0.0160(10) Uani 1 1 d . . .
C44 C 0.64998(14) 0.2230(5) 0.2367(4) 0.0152(11) Uani 1 1 d . . .
C45 C 0.64843(14) 0.1174(5) 0.2830(5) 0.0149(11) Uani 1 1 d . . .
H45A H 0.6665 0.0647 0.2707 0.018 Uiso 1 1 calc R . .
C46 C 0.62063(15) 0.0875(5) 0.3476(5) 0.0166(12) Uani 1 1 d . . .
C47 C 0.59485(15) 0.1685(5) 0.3604(5) 0.0181(12) Uani 1 1 d . . .
H47A H 0.5754 0.1530 0.4036 0.022 Uiso 1 1 calc R . .
C48 C 0.59746(15) 0.2710(5) 0.3105(5) 0.0181(13) Uani 1 1 d . . .
H48A H 0.5794 0.3241 0.3199 0.022 Uiso 1 1 calc R . .
C49 C 0.76527(16) 0.1712(6) 0.0510(5) 0.0246(14) Uani 1 1 d . . .
C50 C 0.79218(17) 0.2392(6) -0.0105(6) 0.0314(16) Uani 1 1 d . . .
H50A H 0.8118 0.1907 -0.0282 0.047 Uiso 1 1 calc R . .
H50B H 0.8002 0.3024 0.0322 0.047 Uiso 1 1 calc R . .
H50C H 0.7817 0.2679 -0.0749 0.047 Uiso 1 1 calc R . .
C51 C 0.78257(16) 0.1258(6) 0.1495(5) 0.0303(17) Uani 1 1 d . . .
H51A H 0.7666 0.0749 0.1857 0.045 Uiso 1 1 calc R . .
H51B H 0.7885 0.1886 0.1958 0.045 Uiso 1 1 calc R . .
H51C H 0.8036 0.0849 0.1304 0.045 Uiso 1 1 calc R . .
C52 C 0.75182(19) 0.0741(6) -0.0185(6) 0.0337(17) Uani 1 1 d . . .
H52A H 0.7345 0.0305 0.0203 0.051 Uiso 1 1 calc R . .
H52B H 0.7712 0.0250 -0.0379 0.051 Uiso 1 1 calc R . .
H52C H 0.7412 0.1052 -0.0818 0.051 Uiso 1 1 calc R . .
C53 C 0.61828(16) -0.0293(5) 0.3964(5) 0.0187(12) Uani 1 1 d . . .
C54 C 0.6157(3) -0.1172(7) 0.3137(7) 0.065(3) Uani 1 1 d . . .
H54A H 0.6326 -0.1012 0.2584 0.098 Uiso 1 1 calc R . .
H54B H 0.5924 -0.1170 0.2841 0.098 Uiso 1 1 calc R . .
H54C H 0.6206 -0.1912 0.3442 0.098 Uiso 1 1 calc R . .
C55 C 0.5865(3) -0.0405(7) 0.4675(9) 0.076(4) Uani 1 1 d . . .
H55A H 0.5839 -0.1190 0.4895 0.114 Uiso 1 1 calc R . .
H55B H 0.5657 -0.0169 0.4291 0.114 Uiso 1 1 calc R . .
H55C H 0.5894 0.0074 0.5292 0.114 Uiso 1 1 calc R . .
C56 C 0.6497(3) -0.0517(9) 0.4645(10) 0.084(5) Uani 1 1 d . . .
H56A H 0.6704 -0.0565 0.4205 0.126 Uiso 1 1 calc R . .
H56B H 0.6465 -0.1228 0.5021 0.126 Uiso 1 1 calc R . .
H56C H 0.6524 0.0098 0.5149 0.126 Uiso 1 1 calc R . .
P1 P 0.48956(4) 0.32956(15) 0.41950(13) 0.0218(3) Uani 1 1 d . . .
F11 F 0.45832(16) 0.3067(5) 0.4959(5) 0.0743(19) Uani 1 1 d . . .
F12 F 0.52051(12) 0.3520(4) 0.3395(4) 0.0485(12) Uani 1 1 d . . .
F13 F 0.46612(14) 0.4100(4) 0.3487(5) 0.0627(16) Uani 1 1 d . . .
F14 F 0.51376(14) 0.2492(4) 0.4848(4) 0.0604(15) Uani 1 1 d . . .
F15 F 0.50148(14) 0.4357(4) 0.4867(3) 0.0478(13) Uani 1 1 d . . .
F16 F 0.47773(11) 0.2229(3) 0.3504(3) 0.0358(10) Uani 1 1 d . . .
P2 P 0.71730(5) 0.5042(2) -0.22061(14) 0.0337(4) Uani 1 1 d . . .
F21 F 0.74836(15) 0.5655(5) -0.2809(4) 0.0720(18) Uani 1 1 d . . .
F22 F 0.68669(11) 0.4434(4) -0.1602(4) 0.0494(12) Uani 1 1 d . . .
F23 F 0.70523(13) 0.4453(5) -0.3281(5) 0.0684(16) Uani 1 1 d . . .
F24 F 0.72909(13) 0.5636(4) -0.1133(3) 0.0442(11) Uani 1 1 d . . .
F25 F 0.74266(11) 0.4007(4) -0.1972(3) 0.0404(11) Uani 1 1 d . . .
F26 F 0.69284(13) 0.6110(5) -0.2447(3) 0.0563(15) Uani 1 1 d . . .
N1AA N 0.7155(2) 0.8973(7) 0.2208(8) 0.064(2) Uani 1 1 d . . .
C1AA C 0.7554(3) 0.7815(8) 0.0930(9) 0.073(3) Uani 1 1 d . . .
H1A1 H 0.7468 0.7903 0.0214 0.110 Uiso 1 1 calc R . .
H1A2 H 0.7550 0.7017 0.1123 0.110 Uiso 1 1 calc R . .
H1A3 H 0.7791 0.8098 0.0974 0.110 Uiso 1 1 calc R . .
C2AA C 0.7330(2) 0.8459(7) 0.1657(11) 0.059(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N7 2.050(5) . ?
Ru1 N6 2.054(5) . ?
Ru1 N2 2.057(5) . ?
Ru1 N8 2.060(5) . ?
Ru1 N5 2.062(5) . ?
Ru1 N1 2.063(5) . ?
N1 C1 1.333(7) . ?
N1 C12 1.371(7) . ?
N2 C10 1.332(7) . ?
N2 C11 1.364(8) . ?
N3 C13 1.364(8) . ?
N3 C5 1.378(7) . ?
N3 C14 1.470(7) . ?
N4 C13 1.309(8) . ?
N4 C6 1.370(8) . ?
N5 C21 1.334(7) . ?
N5 C25 1.377(8) . ?
N6 C30 1.339(8) . ?
N6 C26 1.366(7) . ?
N7 C39 1.339(7) . ?
N7 C43 1.359(7) . ?
N8 C48 1.340(8) . ?
N8 C44 1.356(7) . ?
C1 C2 1.382(8) . ?
C1 H1A 0.9500 . ?
C2 C3 1.357(9) . ?
C2 H2A 0.9500 . ?
C3 C4 1.405(8) . ?
C3 H3A 0.9500 . ?
C4 C12 1.422(8) . ?
C4 C5 1.439(8) . ?
C5 C6 1.384(8) . ?
C13 H13A 0.9500 . ?
C6 C7 1.428(8) . ?
C7 C8 1.407(8) . ?
C7 C11 1.417(9) . ?
C8 C9 1.361(8) . ?
C8 H8A 0.9500 . ?
C9 C10 1.409(8) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C12 1.422(9) . ?
C14 C15 1.502(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.369(9) . ?
C15 C20 1.410(9) . ?
C16 C17 1.379(11) . ?
C16 H16A 0.9500 . ?
C17 C18 1.364(13) . ?
C17 H17A 0.9500 . ?
C18 C19 1.356(12) . ?
C18 H18A 0.9500 . ?
C19 C20 1.377(11) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.368(8) . ?
C21 H21A 0.9500 . ?
C22 C23 1.393(9) . ?
C22 H22A 0.9500 . ?
C23 C24 1.393(9) . ?
C23 C31 1.542(9) . ?
C24 C25 1.377(9) . ?
C24 H24A 0.9500 . ?
C25 C26 1.477(8) . ?
C26 C27 1.382(8) . ?
C27 C28 1.401(8) . ?
C27 H27A 0.9500 . ?
C28 C29 1.386(8) . ?
C28 C35 1.515(8) . ?
C29 C30 1.389(8) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C32 1.488(12) . ?
C31 C34 1.513(13) . ?
C31 C33 1.530(13) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.520(9) . ?
C35 C38 1.524(9) . ?
C35 C37 1.550(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.372(8) . ?
C39 H39A 0.9500 . ?
C40 C41 1.384(9) . ?
C40 H40A 0.9500 . ?
C41 C42 1.404(8) . ?
C41 C49 1.533(8) . ?
C42 C43 1.385(7) . ?
C42 H42A 0.9500 . ?
C43 C44 1.476(8) . ?
C44 C45 1.389(8) . ?
C45 C46 1.401(8) . ?
C45 H45A 0.9500 . ?
C46 C47 1.395(8) . ?
C46 C53 1.525(8) . ?
C47 C48 1.380(9) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 C51 1.525(9) . ?
C49 C50 1.535(9) . ?
C49 C52 1.546(10) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.490(10) . ?
C53 C56 1.516(11) . ?
C53 C55 1.535(11) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
P1 F14 1.577(5) . ?
P1 F11 1.577(5) . ?
P1 F15 1.595(4) . ?
P1 F12 1.596(4) . ?
P1 F13 1.599(5) . ?
P1 F16 1.612(4) . ?
P2 F22 1.587(5) . ?
P2 F25 1.601(5) . ?
P2 F21 1.602(6) . ?
P2 F24 1.610(5) . ?
P2 F23 1.612(6) . ?
P2 F26 1.613(5) . ?
N1AA C2AA 1.151(13) . ?
C1AA C2AA 1.483(16) . ?
C1AA H1A1 0.9800 . ?
C1AA H1A2 0.9800 . ?
C1AA H1A3 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
N7 Ru1 N6 86.89(18) . . ?
N7 Ru1 N2 96.37(18) . . ?
N6 Ru1 N2 175.28(18) . . ?
N7 Ru1 N8 77.99(18) . . ?
N6 Ru1 N8 97.22(18) . . ?
N2 Ru1 N8 86.82(18) . . ?
N7 Ru1 N5 98.01(18) . . ?
N6 Ru1 N5 78.20(18) . . ?
N2 Ru1 N5 97.93(18) . . ?
N8 Ru1 N5 174.15(19) . . ?
N7 Ru1 N1 173.48(18) . . ?
N6 Ru1 N1 97.64(17) . . ?
N2 Ru1 N1 79.41(18) . . ?
N8 Ru1 N1 96.72(18) . . ?
N5 Ru1 N1 87.55(17) . . ?
C1 N1 C12 118.2(5) . . ?
C1 N1 Ru1 127.7(4) . . ?
C12 N1 Ru1 114.1(4) . . ?
C10 N2 C11 119.3(5) . . ?
C10 N2 Ru1 127.3(4) . . ?
C11 N2 Ru1 113.4(4) . . ?
C13 N3 C5 106.2(5) . . ?
C13 N3 C14 122.1(5) . . ?
C5 N3 C14 131.2(5) . . ?
C13 N4 C6 104.3(5) . . ?
C21 N5 C25 117.8(5) . . ?
C21 N5 Ru1 125.5(4) . . ?
C25 N5 Ru1 116.6(4) . . ?
C30 N6 C26 117.3(5) . . ?
C30 N6 Ru1 125.6(4) . . ?
C26 N6 Ru1 116.9(4) . . ?
C39 N7 C43 117.5(5) . . ?
C39 N7 Ru1 125.4(4) . . ?
C43 N7 Ru1 117.0(4) . . ?
C48 N8 C44 117.8(5) . . ?
C48 N8 Ru1 125.5(4) . . ?
C44 N8 Ru1 116.6(4) . . ?
N1 C1 C2 123.0(7) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C3 C2 C1 119.5(6) . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 H2A 120.3 . . ?
C2 C3 C4 120.7(5) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C3 C4 C12 116.5(5) . . ?
C3 C4 C5 129.2(5) . . ?
C12 C4 C5 114.3(5) . . ?
N3 C5 C6 104.9(5) . . ?
N3 C5 C4 132.1(5) . . ?
C6 C5 C4 123.0(5) . . ?
N4 C13 N3 113.4(5) . . ?
N4 C13 H13A 123.3 . . ?
N3 C13 H13A 123.3 . . ?
N4 C6 C5 111.2(5) . . ?
N4 C6 C7 126.8(5) . . ?
C5 C6 C7 122.0(5) . . ?
C8 C7 C11 118.0(5) . . ?
C8 C7 C6 125.6(5) . . ?
C11 C7 C6 116.3(5) . . ?
C9 C8 C7 119.4(5) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C8 C9 C10 120.1(6) . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
N2 C10 C9 121.7(5) . . ?
N2 C10 H10A 119.1 . . ?
C9 C10 H10A 119.1 . . ?
N2 C11 C7 121.5(6) . . ?
N2 C11 C12 117.4(6) . . ?
C7 C11 C12 121.0(6) . . ?
N1 C12 C4 121.9(5) . . ?
N1 C12 C11 115.1(5) . . ?
C4 C12 C11 123.0(5) . . ?
N3 C14 C15 114.3(5) . . ?
N3 C14 H14A 108.7 . . ?
C15 C14 H14A 108.7 . . ?
N3 C14 H14B 108.7 . . ?
C15 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C16 C15 C20 118.5(6) . . ?
C16 C15 C14 119.6(6) . . ?
C20 C15 C14 121.9(6) . . ?
C15 C16 C17 120.7(8) . . ?
C15 C16 H16A 119.6 . . ?
C17 C16 H16A 119.6 . . ?
C18 C17 C16 120.3(8) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C19 C18 C17 120.0(7) . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C18 C19 C20 121.0(7) . . ?
C18 C19 H19A 119.5 . . ?
C20 C19 H19A 119.5 . . ?
C19 C20 C15 119.4(7) . . ?
C19 C20 H20A 120.3 . . ?
C15 C20 H20A 120.3 . . ?
N5 C21 C22 123.3(5) . . ?
N5 C21 H21A 118.3 . . ?
C22 C21 H21A 118.3 . . ?
C21 C22 C23 120.4(6) . . ?
C21 C22 H22A 119.8 . . ?
C23 C22 H22A 119.8 . . ?
C22 C23 C24 116.2(5) . . ?
C22 C23 C31 121.8(6) . . ?
C24 C23 C31 122.1(5) . . ?
C25 C24 C23 121.6(6) . . ?
C25 C24 H24A 119.2 . . ?
C23 C24 H24A 119.2 . . ?
N5 C25 C24 120.6(6) . . ?
N5 C25 C26 113.7(5) . . ?
C24 C25 C26 125.6(6) . . ?
N6 C26 C27 121.9(5) . . ?
N6 C26 C25 114.3(5) . . ?
C27 C26 C25 123.8(5) . . ?
C26 C27 C28 121.1(5) . . ?
C26 C27 H27A 119.5 . . ?
C28 C27 H27A 119.5 . . ?
C29 C28 C27 116.0(5) . . ?
C29 C28 C35 121.1(5) . . ?
C27 C28 C35 122.8(5) . . ?
C28 C29 C30 120.7(5) . . ?
C28 C29 H29A 119.7 . . ?
C30 C29 H29A 119.7 . . ?
N6 C30 C29 123.0(5) . . ?
N6 C30 H30A 118.5 . . ?
C29 C30 H30A 118.5 . . ?
C32 C31 C34 112.2(7) . . ?
C32 C31 C33 107.5(7) . . ?
C34 C31 C33 107.4(7) . . ?
C32 C31 C23 107.8(6) . . ?
C34 C31 C23 109.9(6) . . ?
C33 C31 C23 112.1(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C28 C35 C36 112.5(5) . . ?
C28 C35 C38 111.8(5) . . ?
C36 C35 C38 109.4(5) . . ?
C28 C35 C37 106.1(5) . . ?
C36 C35 C37 107.9(5) . . ?
C38 C35 C37 109.1(6) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N7 C39 C40 123.6(5) . . ?
N7 C39 H39A 118.2 . . ?
C40 C39 H39A 118.2 . . ?
C39 C40 C41 120.1(5) . . ?
C39 C40 H40A 119.9 . . ?
C41 C40 H40A 119.9 . . ?
C40 C41 C42 116.7(5) . . ?
C40 C41 C49 122.4(5) . . ?
C42 C41 C49 120.9(5) . . ?
C43 C42 C41 120.4(5) . . ?
C43 C42 H42A 119.8 . . ?
C41 C42 H42A 119.8 . . ?
N7 C43 C42 121.6(5) . . ?
N7 C43 C44 113.9(5) . . ?
C42 C43 C44 124.4(5) . . ?
N8 C44 C45 121.5(5) . . ?
N8 C44 C43 114.3(5) . . ?
C45 C44 C43 124.2(5) . . ?
C44 C45 C46 120.9(5) . . ?
C44 C45 H45A 119.5 . . ?
C46 C45 H45A 119.5 . . ?
C47 C46 C45 116.2(5) . . ?
C47 C46 C53 122.5(5) . . ?
C45 C46 C53 121.2(5) . . ?
C48 C47 C46 120.2(5) . . ?
C48 C47 H47A 119.9 . . ?
C46 C47 H47A 119.9 . . ?
N8 C48 C47 123.3(6) . . ?
N8 C48 H48A 118.4 . . ?
C47 C48 H48A 118.4 . . ?
C51 C49 C41 109.0(5) . . ?
C51 C49 C50 108.2(5) . . ?
C41 C49 C50 112.2(5) . . ?
C51 C49 C52 111.0(6) . . ?
C41 C49 C52 107.4(5) . . ?
C50 C49 C52 109.1(6) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C56 109.7(8) . . ?
C54 C53 C46 110.5(6) . . ?
C56 C53 C46 110.3(5) . . ?
C54 C53 C55 107.9(8) . . ?
C56 C53 C55 106.6(8) . . ?
C46 C53 C55 111.7(6) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
F14 P1 F11 91.2(4) . . ?
F14 P1 F15 91.3(3) . . ?
F11 P1 F15 91.3(3) . . ?
F14 P1 F12 89.8(3) . . ?
F11 P1 F12 178.5(3) . . ?
F15 P1 F12 89.8(3) . . ?
F14 P1 F13 177.4(4) . . ?
F11 P1 F13 91.2(4) . . ?
F15 P1 F13 89.8(3) . . ?
F12 P1 F13 87.8(3) . . ?
F14 P1 F16 89.0(2) . . ?
F11 P1 F16 89.3(3) . . ?
F15 P1 F16 179.3(3) . . ?
F12 P1 F16 89.5(2) . . ?
F13 P1 F16 89.9(2) . . ?
F22 P2 F25 90.9(3) . . ?
F22 P2 F21 179.6(3) . . ?
F25 P2 F21 88.9(3) . . ?
F22 P2 F24 89.7(3) . . ?
F25 P2 F24 90.3(3) . . ?
F21 P2 F24 89.9(3) . . ?
F22 P2 F23 90.1(3) . . ?
F25 P2 F23 90.2(3) . . ?
F21 P2 F23 90.2(3) . . ?
F24 P2 F23 179.5(3) . . ?
F22 P2 F26 90.8(3) . . ?
F25 P2 F26 178.1(3) . . ?
F21 P2 F26 89.4(3) . . ?
F24 P2 F26 89.0(3) . . ?
F23 P2 F26 90.5(2) . . ?
C2AA C1AA H1A1 109.5 . . ?
C2AA C1AA H1A2 109.5 . . ?
H1A1 C1AA H1A2 109.5 . . ?
C2AA C1AA H1A3 109.5 . . ?
H1A1 C1AA H1A3 109.5 . . ?
H1A2 C1AA H1A3 109.5 . . ?
N1AA C2AA C1AA 178.9(11) . . ?

_diffrn_measured_fraction_theta_max 0.926
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.937
_refine_diff_density_max         0.745
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.106



_database_code_depnum_ccdc_archive 'CCDC 893733'
#######################################################################
#
#                 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_FO4012
#TrackingRef 'angew.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C63 H69 N8 Ru, 3(F6 P), 5(C H Cl3)'
_chemical_formula_sum            'C68 H74 Cl15 F18 N8 P3 Ru'
_chemical_formula_weight         2071.08

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

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

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

_cell_length_a                   13.0496(5)
_cell_length_b                   17.8884(6)
_cell_length_c                   20.1331(7)
_cell_angle_alpha                105.144(2)
_cell_angle_beta                 101.312(2)
_cell_angle_gamma                101.134(2)
_cell_volume                     4297.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    29924
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      27.45

_exptl_crystal_description       prism
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2088
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_type   NONE
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29924
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0914
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.86
_diffrn_reflns_theta_max         27.45
_reflns_number_total             19232
_reflns_number_gt                12542
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1016P)²+13.1582P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19232
_refine_ls_number_parameters     1029
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.0766
_refine_ls_wR_factor_ref         0.2124
_refine_ls_wR_factor_gt          0.1813
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.69208(3) 0.30383(2) 0.77307(2) 0.01951(12) Uani 1 1 d . . .
N1 N 0.6624(3) 0.2189(2) 0.6755(2) 0.0196(9) Uani 1 1 d . . .
N2 N 0.8029(3) 0.2405(2) 0.7958(2) 0.0219(9) Uani 1 1 d . . .
N3 N 0.8180(4) 0.0005(3) 0.5641(2) 0.0271(10) Uani 1 1 d . . .
N4 N 0.9254(4) 0.0116(3) 0.6656(3) 0.0262(10) Uani 1 1 d . . .
N5 N 0.7914(3) 0.3827(3) 0.7401(2) 0.0212(9) Uani 1 1 d . . .
N6 N 0.5854(3) 0.3625(2) 0.7340(2) 0.0212(9) Uani 1 1 d . . .
N7 N 0.7182(4) 0.3803(3) 0.8744(2) 0.0229(9) Uani 1 1 d . . .
N8 N 0.5846(3) 0.2396(2) 0.8128(2) 0.0213(9) Uani 1 1 d . . .
C1 C 0.5861(4) 0.2080(3) 0.6165(3) 0.0251(11) Uani 1 1 d . . .
H1A H 0.5376 0.2414 0.6186 0.030 Uiso 1 1 calc R . .
C2 C 0.5742(4) 0.1502(3) 0.5523(3) 0.0252(11) Uani 1 1 d . . .
H2A H 0.5181 0.1441 0.5118 0.030 Uiso 1 1 calc R . .
C3 C 0.6442(4) 0.1018(3) 0.5478(3) 0.0253(11) Uani 1 1 d . . .
H3A H 0.6385 0.0633 0.5037 0.030 Uiso 1 1 calc R . .
C4 C 0.7239(4) 0.1098(3) 0.6086(3) 0.0230(11) Uani 1 1 d . . .
C5 C 0.7991(4) 0.0620(3) 0.6153(3) 0.0256(11) Uani 1 1 d . . .
C6 C 0.8679(4) 0.0695(3) 0.6796(3) 0.0253(11) Uani 1 1 d . . .
C7 C 0.8748(4) 0.1292(3) 0.7453(3) 0.0249(11) Uani 1 1 d . . .
C8 C 0.9427(4) 0.1424(3) 0.8135(3) 0.0289(12) Uani 1 1 d . . .
H8A H 0.9891 0.1087 0.8205 0.035 Uiso 1 1 calc R . .
C9 C 0.9402(4) 0.2044(3) 0.8690(3) 0.0280(12) Uani 1 1 d . . .
H9A H 0.9871 0.2151 0.9148 0.034 Uiso 1 1 calc R . .
C10 C 0.8698(4) 0.2521(3) 0.8591(3) 0.0266(11) Uani 1 1 d . . .
H10A H 0.8691 0.2944 0.8989 0.032 Uiso 1 1 calc R . .
C11 C 0.8058(4) 0.1793(3) 0.7389(3) 0.0223(10) Uani 1 1 d . . .
C12 C 0.7294(4) 0.1690(3) 0.6723(3) 0.0218(10) Uani 1 1 d . . .
C13 C 0.8942(5) -0.0266(3) 0.5966(3) 0.0284(12) Uani 1 1 d . . .
H13A H 0.9227 -0.0682 0.5734 0.034 Uiso 1 1 calc R . .
C14 C 0.7737(5) -0.0270(3) 0.4860(3) 0.0305(12) Uani 1 1 d . . .
H14A H 0.6937 -0.0426 0.4746 0.037 Uiso 1 1 calc R . .
H14B H 0.7977 -0.0750 0.4651 0.037 Uiso 1 1 calc R . .
C15 C 0.8096(5) 0.0374(3) 0.4523(3) 0.0276(12) Uani 1 1 d . . .
C16 C 0.7500(5) 0.0309(4) 0.3851(3) 0.0332(13) Uani 1 1 d . . .
H16A H 0.6882 -0.0129 0.3613 0.040 Uiso 1 1 calc R . .
C17 C 0.7798(5) 0.0879(4) 0.3522(3) 0.0358(14) Uani 1 1 d . . .
H17A H 0.7389 0.0829 0.3059 0.043 Uiso 1 1 calc R . .
C18 C 0.8694(5) 0.1519(4) 0.3870(3) 0.0369(14) Uani 1 1 d . . .
H18A H 0.8898 0.1909 0.3646 0.044 Uiso 1 1 calc R . .
C19 C 0.9294(6) 0.1593(4) 0.4541(3) 0.0394(15) Uani 1 1 d . . .
H19A H 0.9909 0.2034 0.4779 0.047 Uiso 1 1 calc R . .
C20 C 0.8993(5) 0.1017(3) 0.4867(3) 0.0322(13) Uani 1 1 d . . .
H20A H 0.9406 0.1066 0.5328 0.039 Uiso 1 1 calc R . .
C21 C 1.0107(5) -0.0053(3) 0.7150(3) 0.0307(12) Uani 1 1 d . . .
H21A H 1.0571 0.0460 0.7495 0.037 Uiso 1 1 calc R . .
H21B H 1.0565 -0.0312 0.6875 0.037 Uiso 1 1 calc R . .
C22 C 0.9673(5) -0.0592(3) 0.7559(3) 0.0269(11) Uani 1 1 d . . .
C23 C 0.8652(5) -0.0675(4) 0.7673(3) 0.0350(13) Uani 1 1 d . . .
H23A H 0.8182 -0.0392 0.7487 0.042 Uiso 1 1 calc R . .
C24 C 0.8309(5) -0.1171(4) 0.8061(3) 0.0404(15) Uani 1 1 d . . .
H24A H 0.7602 -0.1236 0.8132 0.048 Uiso 1 1 calc R . .
C25 C 0.9005(6) -0.1568(4) 0.8343(3) 0.0426(16) Uani 1 1 d . . .
H25A H 0.8782 -0.1895 0.8619 0.051 Uiso 1 1 calc R . .
C26 C 1.0023(5) -0.1494(4) 0.8225(3) 0.0379(15) Uani 1 1 d . . .
H26A H 1.0492 -0.1777 0.8412 0.045 Uiso 1 1 calc R . .
C27 C 1.0360(5) -0.1008(3) 0.7836(3) 0.0314(13) Uani 1 1 d . . .
H27A H 1.1061 -0.0957 0.7756 0.038 Uiso 1 1 calc R . .
C28 C 0.8994(4) 0.3945(3) 0.7488(3) 0.0254(11) Uani 1 1 d . . .
H28A H 0.9351 0.3622 0.7706 0.030 Uiso 1 1 calc R . .
C29 C 0.9599(4) 0.4513(3) 0.7274(3) 0.0258(11) Uani 1 1 d . . .
H29A H 1.0354 0.4567 0.7343 0.031 Uiso 1 1 calc R . .
C30 C 0.9128(4) 0.5006(3) 0.6960(3) 0.0250(11) Uani 1 1 d . . .
C31 C 0.8016(4) 0.4888(3) 0.6872(3) 0.0251(11) Uani 1 1 d . . .
H31A H 0.7654 0.5212 0.6656 0.030 Uiso 1 1 calc R . .
C32 C 0.7423(4) 0.4306(3) 0.7092(3) 0.0219(10) Uani 1 1 d . . .
C33 C 0.6250(4) 0.4163(3) 0.7019(3) 0.0222(10) Uani 1 1 d . . .
C34 C 0.5580(4) 0.4511(3) 0.6643(3) 0.0243(11) Uani 1 1 d . . .
H34A H 0.5881 0.4874 0.6419 0.029 Uiso 1 1 calc R . .
C35 C 0.4465(4) 0.4339(3) 0.6588(3) 0.0236(11) Uani 1 1 d . . .
C36 C 0.4089(4) 0.3803(3) 0.6936(3) 0.0258(11) Uani 1 1 d . . .
H36A H 0.3343 0.3669 0.6924 0.031 Uiso 1 1 calc R . .
C37 C 0.4791(4) 0.3467(3) 0.7296(3) 0.0241(11) Uani 1 1 d . . .
H37A H 0.4506 0.3105 0.7526 0.029 Uiso 1 1 calc R . .
C38 C 0.9743(4) 0.5639(3) 0.6701(3) 0.0280(12) Uani 1 1 d . . .
C39 C 0.9315(6) 0.5415(5) 0.5890(3) 0.0491(18) Uani 1 1 d . . .
H39A H 0.9432 0.4894 0.5663 0.074 Uiso 1 1 calc R . .
H39B H 0.9701 0.5824 0.5721 0.074 Uiso 1 1 calc R . .
H39C H 0.8540 0.5385 0.5769 0.074 Uiso 1 1 calc R . .
C40 C 1.0955(5) 0.5694(4) 0.6882(3) 0.0351(13) Uani 1 1 d . . .
H40A H 1.1236 0.5833 0.7399 0.053 Uiso 1 1 calc R . .
H40B H 1.1332 0.6108 0.6714 0.053 Uiso 1 1 calc R . .
H40C H 1.1075 0.5176 0.6648 0.053 Uiso 1 1 calc R . .
C41 C 0.9593(5) 0.6464(4) 0.7061(4) 0.0372(14) Uani 1 1 d . . .
H41A H 0.9821 0.6587 0.7580 0.056 Uiso 1 1 calc R . .
H41B H 0.8829 0.6460 0.6916 0.056 Uiso 1 1 calc R . .
H41C H 1.0033 0.6873 0.6917 0.056 Uiso 1 1 calc R . .
C42 C 0.3727(4) 0.4741(3) 0.6202(3) 0.0284(12) Uani 1 1 d . . .
C43 C 0.3820(6) 0.5557(4) 0.6729(4) 0.0459(16) Uani 1 1 d . . .
H43A H 0.4578 0.5869 0.6893 0.069 Uiso 1 1 calc R . .
H43B H 0.3566 0.5478 0.7139 0.069 Uiso 1 1 calc R . .
H43C H 0.3378 0.5845 0.6494 0.069 Uiso 1 1 calc R . .
C44 C 0.4076(5) 0.4853(5) 0.5545(4) 0.0443(16) Uani 1 1 d . . .
H44A H 0.4107 0.4336 0.5241 0.066 Uiso 1 1 calc R . .
H44B H 0.4792 0.5231 0.5695 0.066 Uiso 1 1 calc R . .
H44C H 0.3553 0.5065 0.5277 0.066 Uiso 1 1 calc R . .
C45 C 0.2547(5) 0.4243(4) 0.5950(4) 0.0374(14) Uani 1 1 d . . .
H45A H 0.2505 0.3700 0.5656 0.056 Uiso 1 1 calc R . .
H45B H 0.2109 0.4495 0.5668 0.056 Uiso 1 1 calc R . .
H45C H 0.2273 0.4214 0.6364 0.056 Uiso 1 1 calc R . .
C46 C 0.7941(4) 0.4510(3) 0.9054(3) 0.0256(11) Uani 1 1 d . . .
H46A H 0.8448 0.4662 0.8803 0.031 Uiso 1 1 calc R . .
C47 C 0.8015(4) 0.5017(3) 0.9715(3) 0.0262(11) Uani 1 1 d . . .
H47A H 0.8571 0.5503 0.9908 0.031 Uiso 1 1 calc R . .
C48 C 0.7285(4) 0.4829(3) 1.0106(3) 0.0247(11) Uani 1 1 d . . .
C49 C 0.6507(4) 0.4097(3) 0.9785(3) 0.0238(11) Uani 1 1 d . . .
H49A H 0.5987 0.3940 1.0027 0.029 Uiso 1 1 calc R . .
C50 C 0.6475(4) 0.3594(3) 0.9124(3) 0.0211(10) Uani 1 1 d . . .
C51 C 0.5716(4) 0.2791(3) 0.8768(3) 0.0216(10) Uani 1 1 d . . .
C52 C 0.4944(4) 0.2454(3) 0.9065(3) 0.0254(11) Uani 1 1 d . . .
H52A H 0.4873 0.2750 0.9513 0.030 Uiso 1 1 calc R . .
C53 C 0.4269(4) 0.1683(3) 0.8712(3) 0.0247(11) Uani 1 1 d . . .
C54 C 0.4438(4) 0.1279(3) 0.8072(3) 0.0245(11) Uani 1 1 d . . .
H54A H 0.4022 0.0745 0.7821 0.029 Uiso 1 1 calc R . .
C57 C 0.8341(5) 0.6081(4) 1.1122(3) 0.0401(15) Uani 1 1 d . . .
H57A H 0.8979 0.5869 1.1190 0.060 Uiso 1 1 calc R . .
H57B H 0.8321 0.6434 1.1579 0.060 Uiso 1 1 calc R . .
H57C H 0.8376 0.6384 1.0782 0.060 Uiso 1 1 calc R . .
C55 C 0.5219(4) 0.1654(3) 0.7796(3) 0.0248(11) Uani 1 1 d . . .
H55A H 0.5308 0.1368 0.7351 0.030 Uiso 1 1 calc R . .
C58 C 0.6320(5) 0.5733(4) 1.0741(3) 0.0371(14) Uani 1 1 d . . .
H58A H 0.6330 0.6010 1.0380 0.056 Uiso 1 1 calc R . .
H58B H 0.6342 0.6114 1.1196 0.056 Uiso 1 1 calc R . .
H58C H 0.5657 0.5298 1.0589 0.056 Uiso 1 1 calc R . .
C59 C 0.7256(5) 0.4923(4) 1.1370(3) 0.0376(14) Uani 1 1 d . . .
H59A H 0.7851 0.4663 1.1405 0.056 Uiso 1 1 calc R . .
H59B H 0.6564 0.4516 1.1213 0.056 Uiso 1 1 calc R . .
H59C H 0.7315 0.5296 1.1837 0.056 Uiso 1 1 calc R . .
C56 C 0.7316(5) 0.5383(3) 1.0831(3) 0.0293(12) Uani 1 1 d . . .
C60 C 0.3399(5) 0.1328(3) 0.9029(3) 0.0285(12) Uani 1 1 d . . .
C61 C 0.2568(5) 0.1838(4) 0.9043(3) 0.0392(14) Uani 1 1 d . . .
H61A H 0.2252 0.1830 0.8557 0.059 Uiso 1 1 calc R . .
H61B H 0.2931 0.2391 0.9340 0.059 Uiso 1 1 calc R . .
H61C H 0.1995 0.1615 0.9240 0.059 Uiso 1 1 calc R . .
C62 C 0.2806(6) 0.0468(4) 0.8581(4) 0.0430(16) Uani 1 1 d . . .
H62A H 0.2499 0.0451 0.8091 0.065 Uiso 1 1 calc R . .
H62B H 0.2224 0.0269 0.8783 0.065 Uiso 1 1 calc R . .
H62C H 0.3315 0.0130 0.8582 0.065 Uiso 1 1 calc R . .
C63 C 0.3914(5) 0.1345(4) 0.9789(3) 0.0381(15) Uani 1 1 d . . .
H63A H 0.4456 0.1034 0.9777 0.057 Uiso 1 1 calc R . .
H63B H 0.3353 0.1112 0.9990 0.057 Uiso 1 1 calc R . .
H63C H 0.4263 0.1901 1.0086 0.057 Uiso 1 1 calc R . .
P1 P 0.54676(12) -0.05656(8) 0.66292(7) 0.0253(3) Uani 1 1 d . . .
F11 F 0.5931(3) -0.1151(2) 0.70154(19) 0.0378(8) Uani 1 1 d . . .
F12 F 0.6193(3) -0.0745(2) 0.60699(17) 0.0350(8) Uani 1 1 d . . .
F13 F 0.4497(3) -0.1304(2) 0.61052(17) 0.0367(8) Uani 1 1 d . . .
F14 F 0.5014(3) 0.0019(2) 0.62271(18) 0.0366(8) Uani 1 1 d . . .
F15 F 0.6436(3) 0.0172(2) 0.71391(17) 0.0348(8) Uani 1 1 d . . .
F16 F 0.4745(3) -0.0387(2) 0.71754(17) 0.0326(7) Uani 1 1 d . . .
P2 P 1.04736(12) 0.64873(9) 0.92432(8) 0.0295(3) Uani 1 1 d . . .
F21 F 1.1077(3) 0.6413(3) 0.8630(2) 0.0646(13) Uani 1 1 d . . .
F22 F 1.0424(3) 0.7365(2) 0.9257(3) 0.0582(12) Uani 1 1 d . . .
F23 F 1.0498(4) 0.5593(2) 0.9240(2) 0.0607(12) Uani 1 1 d . . .
F24 F 0.9863(3) 0.6552(2) 0.98649(19) 0.0479(10) Uani 1 1 d . . .
F25 F 1.1614(3) 0.6844(2) 0.98295(18) 0.0412(9) Uani 1 1 d . . .
F26 F 0.9318(3) 0.6128(2) 0.86634(19) 0.0444(9) Uani 1 1 d . . .
P3 P 1.1471(2) 0.20172(12) 0.67139(11) 0.0662(7) Uani 1 1 d . . .
F31 F 1.1188(5) 0.1853(3) 0.7365(3) 0.0899(19) Uani 1 1 d . A .
F33 F 1.0182(4) 0.2124(3) 0.6541(3) 0.0820(16) Uani 1 1 d . A .
F34 F 1.0972(3) 0.1107(2) 0.6229(2) 0.0481(9) Uani 1 1 d . A .
F36 F 1.1508(5) 0.2254(3) 0.6016(4) 0.0952(19) Uani 1 1 d . A .
F32 F 1.1808(5) 0.2969(4) 0.7117(3) 0.0625(18) Uiso 0.761(8) 1 d P A 1
F35 F 1.2599(6) 0.1928(4) 0.6781(4) 0.078(2) Uiso 0.761(8) 1 d P A 1
F32A F 1.2511(13) 0.2685(9) 0.7443(8) 0.044(5) Uiso 0.239(8) 1 d P A 2
F35A F 1.2171(13) 0.1315(9) 0.7223(8) 0.046(5) Uiso 0.239(8) 1 d P A 2
Cl1A Cl 0.73400(17) 0.69970(12) 0.93196(10) 0.0572(5) Uani 1 1 d . . .
C1CL C 0.6990(5) 0.6169(4) 0.8546(3) 0.0375(14) Uani 1 1 d . . .
H1CA H 0.7569 0.5877 0.8574 0.045 Uiso 1 1 calc R . .
Cl2A Cl 0.69070(13) 0.64902(10) 0.77867(8) 0.0415(4) Uani 1 1 d . . .
Cl3A Cl 0.57614(14) 0.55120(10) 0.84938(9) 0.0452(4) Uani 1 1 d . . .
Cl1B Cl 0.62844(17) -0.30485(12) 0.61820(11) 0.0619(5) Uani 1 1 d . . .
Cl2B Cl 0.84216(14) -0.23318(11) 0.61057(11) 0.0523(4) Uani 1 1 d . . .
C2CL C 0.7068(5) -0.2292(4) 0.5949(3) 0.0347(13) Uani 1 1 d . . .
H2CA H 0.7034 -0.1760 0.6249 0.042 Uiso 1 1 calc R . .
Cl3B Cl 0.65660(15) -0.23775(11) 0.50444(9) 0.0463(4) Uani 1 1 d . . .
Cl1C Cl 0.79845(16) 0.33566(11) 0.43602(9) 0.0496(4) Uani 1 1 d . . .
Cl2C Cl 0.83190(12) 0.29689(9) 0.56787(8) 0.0369(3) Uani 1 1 d . . .
Cl3C Cl 0.63341(13) 0.33487(10) 0.51242(9) 0.0442(4) Uani 1 1 d . . .
C3CL C 0.7360(5) 0.2897(3) 0.4906(3) 0.0327(13) Uani 1 1 d . . .
H3CA H 0.7025 0.2317 0.4635 0.039 Uiso 1 1 calc R . .
Cl1D Cl 1.1301(2) 0.94881(18) 1.02724(13) 0.0877(8) Uani 1 1 d . . .
Cl2D Cl 1.3027(2) 0.90205(16) 0.97234(12) 0.0767(7) Uani 1 1 d . . .
Cl3D Cl 1.30297(17) 0.91716(14) 1.11859(11) 0.0661(6) Uani 1 1 d . . .
C4CL C 1.2222(6) 0.8908(4) 1.0312(4) 0.0472(17) Uani 1 1 d . . .
H4CA H 1.1811 0.8333 1.0165 0.057 Uiso 1 1 calc R . .
Cl1E Cl 1.5038(4) 1.2462(3) 1.1989(3) 0.0863(19) Uiso 0.622(12) 1 d P B 1
Cl1F Cl 1.5465(7) 1.2679(5) 1.1771(4) 0.083(3) Uiso 0.378(12) 1 d P B 2
Cl2E Cl 1.71578(19) 1.20522(16) 1.22025(13) 0.0760(6) Uani 1 1 d . B .
Cl3E Cl 1.51472(18) 1.09160(12) 1.13615(10) 0.0615(5) Uani 1 1 d . B .
C5CL C 1.5754(7) 1.1794(5) 1.2073(4) 0.060(2) Uani 1 1 d . . .
H5CA H 1.5636 1.1653 1.2506 0.073 Uiso 0.761(8) 1 calc PR A 1
H5CB H 1.5534 1.1775 1.2518 0.073 Uiso 0.239(8) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N6 2.056(4) . ?
Ru1 N8 2.056(4) . ?
Ru1 N5 2.057(4) . ?
Ru1 N2 2.056(4) . ?
Ru1 N1 2.057(4) . ?
Ru1 N7 2.059(4) . ?
N1 C1 1.334(7) . ?
N1 C12 1.363(7) . ?
N2 C10 1.337(7) . ?
N2 C11 1.375(7) . ?
N3 C13 1.323(7) . ?
N3 C5 1.395(7) . ?
N3 C14 1.476(7) . ?
N4 C13 1.318(7) . ?
N4 C6 1.395(7) . ?
N4 C21 1.473(7) . ?
N5 C28 1.354(7) . ?
N5 C32 1.365(6) . ?
N6 C37 1.342(7) . ?
N6 C33 1.368(6) . ?
N7 C46 1.352(7) . ?
N7 C50 1.368(7) . ?
N8 C55 1.333(7) . ?
N8 C51 1.359(7) . ?
C1 C2 1.388(8) . ?
C1 H1A 0.9500 . ?
C2 C3 1.373(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.398(8) . ?
C3 H3A 0.9500 . ?
C4 C12 1.413(7) . ?
C4 C5 1.430(7) . ?
C5 C6 1.380(8) . ?
C6 C7 1.441(8) . ?
C7 C11 1.399(7) . ?
C7 C8 1.415(8) . ?
C8 C9 1.364(8) . ?
C8 H8A 0.9500 . ?
C9 C10 1.390(8) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C12 1.449(7) . ?
C13 H13A 0.9500 . ?
C14 C15 1.526(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.385(8) . ?
C15 C20 1.386(8) . ?
C16 C17 1.390(8) . ?
C16 H16A 0.9500 . ?
C17 C18 1.382(9) . ?
C17 H17A 0.9500 . ?
C18 C19 1.380(9) . ?
C18 H18A 0.9500 . ?
C19 C20 1.395(8) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.521(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.383(8) . ?
C22 C27 1.395(8) . ?
C23 C24 1.395(8) . ?
C23 H23A 0.9500 . ?
C24 C25 1.381(9) . ?
C24 H24A 0.9500 . ?
C25 C26 1.383(10) . ?
C25 H25A 0.9500 . ?
C26 C27 1.381(8) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 C29 1.375(7) . ?
C28 H28A 0.9500 . ?
C29 C30 1.380(8) . ?
C29 H29A 0.9500 . ?
C30 C31 1.393(8) . ?
C30 C38 1.524(7) . ?
C31 C32 1.395(7) . ?
C31 H31A 0.9500 . ?
C32 C33 1.473(7) . ?
C33 C34 1.387(7) . ?
C34 C35 1.403(7) . ?
C34 H34A 0.9500 . ?
C35 C36 1.398(7) . ?
C35 C42 1.521(7) . ?
C36 C37 1.381(7) . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9500 . ?
C38 C40 1.530(8) . ?
C38 C41 1.533(8) . ?
C38 C39 1.533(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.531(9) . ?
C42 C45 1.533(8) . ?
C42 C44 1.530(8) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.374(8) . ?
C46 H46A 0.9500 . ?
C47 C48 1.397(7) . ?
C47 H47A 0.9500 . ?
C48 C49 1.396(7) . ?
C48 C56 1.524(8) . ?
C49 C50 1.386(7) . ?
C49 H49A 0.9500 . ?
C50 C51 1.481(7) . ?
C51 C52 1.388(7) . ?
C52 C53 1.398(7) . ?
C52 H52A 0.9500 . ?
C53 C54 1.385(8) . ?
C53 C60 1.522(7) . ?
C54 C55 1.397(7) . ?
C54 H54A 0.9500 . ?
C57 C56 1.534(8) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C55 H55A 0.9500 . ?
C58 C56 1.548(8) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C56 1.528(8) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C62 1.523(8) . ?
C60 C63 1.537(8) . ?
C60 C61 1.545(9) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
P1 F15 1.591(3) . ?
P1 F16 1.594(3) . ?
P1 F11 1.597(4) . ?
P1 F13 1.601(3) . ?
P1 F14 1.610(3) . ?
P1 F12 1.617(3) . ?
P2 F22 1.576(4) . ?
P2 F21 1.580(4) . ?
P2 F25 1.602(4) . ?
P2 F23 1.603(4) . ?
P2 F24 1.602(4) . ?
P2 F26 1.610(4) . ?
P3 F35 1.495(8) . ?
P3 F31 1.514(5) . ?
P3 F36 1.576(6) . ?
P3 F34 1.593(4) . ?
P3 F32 1.612(6) . ?
P3 F33 1.707(6) . ?
P3 F32A 1.760(16) . ?
P3 F35A 2.053(16) . ?
F31 F35A 1.770(17) . ?
Cl1A C1CL 1.756(7) . ?
C1CL Cl3A 1.762(6) . ?
C1CL Cl2A 1.759(6) . ?
C1CL H1CA 1.0000 . ?
Cl1B C2CL 1.756(6) . ?
Cl2B C2CL 1.750(7) . ?
C2CL Cl3B 1.765(6) . ?
C2CL H2CA 1.0000 . ?
Cl1C C3CL 1.764(6) . ?
Cl2C C3CL 1.752(6) . ?
Cl3C C3CL 1.761(6) . ?
C3CL H3CA 1.0000 . ?
Cl1D C4CL 1.736(8) . ?
Cl2D C4CL 1.756(7) . ?
Cl3D C4CL 1.754(7) . ?
C4CL H4CA 1.0000 . ?
Cl1E C5CL 1.675(9) . ?
Cl1F C5CL 1.915(12) . ?
Cl2E C5CL 1.749(9) . ?
Cl3E C5CL 1.745(9) . ?
C5CL H5CA 1.0000 . ?
C5CL H5CB 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Ru1 N8 94.94(16) . . ?
N6 Ru1 N5 78.98(16) . . ?
N8 Ru1 N5 171.34(17) . . ?
N6 Ru1 N2 170.62(17) . . ?
N8 Ru1 N2 90.97(16) . . ?
N5 Ru1 N2 95.87(16) . . ?
N6 Ru1 N1 92.83(16) . . ?
N8 Ru1 N1 97.21(16) . . ?
N5 Ru1 N1 89.31(16) . . ?
N2 Ru1 N1 79.18(16) . . ?
N6 Ru1 N7 90.18(17) . . ?
N8 Ru1 N7 78.26(17) . . ?
N5 Ru1 N7 95.48(17) . . ?
N2 Ru1 N7 98.15(17) . . ?
N1 Ru1 N7 174.76(16) . . ?
C1 N1 C12 117.8(5) . . ?
C1 N1 Ru1 127.2(4) . . ?
C12 N1 Ru1 114.9(3) . . ?
C10 N2 C11 117.8(5) . . ?
C10 N2 Ru1 127.1(4) . . ?
C11 N2 Ru1 115.1(3) . . ?
C13 N3 C5 107.8(5) . . ?
C13 N3 C14 122.9(5) . . ?
C5 N3 C14 129.0(5) . . ?
C13 N4 C6 107.9(5) . . ?
C13 N4 C21 122.8(5) . . ?
C6 N4 C21 129.2(5) . . ?
C28 N5 C32 117.3(4) . . ?
C28 N5 Ru1 127.2(3) . . ?
C32 N5 Ru1 115.4(3) . . ?
C37 N6 C33 117.2(4) . . ?
C37 N6 Ru1 126.4(3) . . ?
C33 N6 Ru1 115.9(3) . . ?
C46 N7 C50 117.0(4) . . ?
C46 N7 Ru1 126.6(4) . . ?
C50 N7 Ru1 116.3(3) . . ?
C55 N8 C51 117.5(4) . . ?
C55 N8 Ru1 126.1(3) . . ?
C51 N8 Ru1 116.2(3) . . ?
N1 C1 C2 123.0(5) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C3 C2 C1 119.5(5) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C2 C3 C4 119.4(5) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C3 C4 C12 117.6(5) . . ?
C3 C4 C5 127.4(5) . . ?
C12 C4 C5 115.0(5) . . ?
C6 C5 N3 106.6(5) . . ?
C6 C5 C4 122.9(5) . . ?
N3 C5 C4 130.5(5) . . ?
C5 C6 N4 106.6(5) . . ?
C5 C6 C7 123.1(5) . . ?
N4 C6 C7 130.2(5) . . ?
C11 C7 C8 117.9(5) . . ?
C11 C7 C6 114.5(5) . . ?
C8 C7 C6 127.6(5) . . ?
C9 C8 C7 118.7(5) . . ?
C9 C8 H8A 120.6 . . ?
C7 C8 H8A 120.6 . . ?
C8 C9 C10 120.6(5) . . ?
C8 C9 H9A 119.7 . . ?
C10 C9 H9A 119.7 . . ?
N2 C10 C9 122.4(5) . . ?
N2 C10 H10A 118.8 . . ?
C9 C10 H10A 118.8 . . ?
N2 C11 C7 122.5(5) . . ?
N2 C11 C12 114.9(5) . . ?
C7 C11 C12 122.6(5) . . ?
N1 C12 C4 122.5(5) . . ?
N1 C12 C11 115.8(5) . . ?
C4 C12 C11 121.7(5) . . ?
N4 C13 N3 111.0(5) . . ?
N4 C13 H13A 124.5 . . ?
N3 C13 H13A 124.5 . . ?
N3 C14 C15 112.4(5) . . ?
N3 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
N3 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C20 119.3(5) . . ?
C16 C15 C14 118.5(5) . . ?
C20 C15 C14 122.2(5) . . ?
C15 C16 C17 120.6(6) . . ?
C15 C16 H16A 119.7 . . ?
C17 C16 H16A 119.7 . . ?
C18 C17 C16 119.7(6) . . ?
C18 C17 H17A 120.2 . . ?
C16 C17 H17A 120.2 . . ?
C17 C18 C19 120.5(6) . . ?
C17 C18 H18A 119.8 . . ?
C19 C18 H18A 119.8 . . ?
C18 C19 C20 119.6(6) . . ?
C18 C19 H19A 120.2 . . ?
C20 C19 H19A 120.2 . . ?
C15 C20 C19 120.4(6) . . ?
C15 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
N4 C21 C22 113.7(4) . . ?
N4 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
N4 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C27 119.5(5) . . ?
C23 C22 C21 123.2(5) . . ?
C27 C22 C21 117.3(5) . . ?
C22 C23 C24 120.4(6) . . ?
C22 C23 H23A 119.8 . . ?
C24 C23 H23A 119.8 . . ?
C25 C24 C23 119.5(6) . . ?
C25 C24 H24A 120.3 . . ?
C23 C24 H24A 120.3 . . ?
C26 C25 C24 120.4(6) . . ?
C26 C25 H25A 119.8 . . ?
C24 C25 H25A 119.8 . . ?
C25 C26 C27 120.1(6) . . ?
C25 C26 H26A 119.9 . . ?
C27 C26 H26A 119.9 . . ?
C26 C27 C22 120.1(6) . . ?
C26 C27 H27A 120.0 . . ?
C22 C27 H27A 120.0 . . ?
N5 C28 C29 123.0(5) . . ?
N5 C28 H28A 118.5 . . ?
C29 C28 H28A 118.5 . . ?
C28 C29 C30 121.1(5) . . ?
C28 C29 H29A 119.4 . . ?
C30 C29 H29A 119.4 . . ?
C29 C30 C31 116.1(5) . . ?
C29 C30 C38 124.0(5) . . ?
C31 C30 C38 119.9(5) . . ?
C32 C31 C30 121.5(5) . . ?
C32 C31 H31A 119.2 . . ?
C30 C31 H31A 119.2 . . ?
N5 C32 C31 121.0(5) . . ?
N5 C32 C33 115.3(4) . . ?
C31 C32 C33 123.7(4) . . ?
N6 C33 C34 121.7(5) . . ?
N6 C33 C32 113.9(4) . . ?
C34 C33 C32 124.4(4) . . ?
C33 C34 C35 121.3(5) . . ?
C33 C34 H34A 119.4 . . ?
C35 C34 H34A 119.4 . . ?
C36 C35 C34 115.7(5) . . ?
C36 C35 C42 122.4(5) . . ?
C34 C35 C42 121.9(5) . . ?
C37 C36 C35 120.6(5) . . ?
C37 C36 H36A 119.7 . . ?
C35 C36 H36A 119.7 . . ?
N6 C37 C36 123.5(5) . . ?
N6 C37 H37A 118.3 . . ?
C36 C37 H37A 118.3 . . ?
C40 C38 C41 107.9(5) . . ?
C40 C38 C30 111.1(5) . . ?
C41 C38 C30 110.1(5) . . ?
C40 C38 C39 108.8(5) . . ?
C41 C38 C39 109.9(5) . . ?
C30 C38 C39 109.1(5) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C35 C42 C43 106.9(5) . . ?
C35 C42 C45 111.9(5) . . ?
C43 C42 C45 109.9(5) . . ?
C35 C42 C44 110.6(5) . . ?
C43 C42 C44 110.1(5) . . ?
C45 C42 C44 107.5(5) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N7 C46 C47 123.2(5) . . ?
N7 C46 H46A 118.4 . . ?
C47 C46 H46A 118.4 . . ?
C46 C47 C48 121.0(5) . . ?
C46 C47 H47A 119.5 . . ?
C48 C47 H47A 119.5 . . ?
C49 C48 C47 115.5(5) . . ?
C49 C48 C56 121.6(5) . . ?
C47 C48 C56 122.8(5) . . ?
C50 C49 C48 121.7(5) . . ?
C50 C49 H49A 119.1 . . ?
C48 C49 H49A 119.1 . . ?
N7 C50 C49 121.5(5) . . ?
N7 C50 C51 113.7(4) . . ?
C49 C50 C51 124.9(5) . . ?
N8 C51 C52 122.1(5) . . ?
N8 C51 C50 114.7(4) . . ?
C52 C51 C50 123.2(5) . . ?
C51 C52 C53 120.6(5) . . ?
C51 C52 H52A 119.7 . . ?
C53 C52 H52A 119.7 . . ?
C54 C53 C52 116.5(5) . . ?
C54 C53 C60 123.1(5) . . ?
C52 C53 C60 120.3(5) . . ?
C53 C54 C55 120.2(5) . . ?
C53 C54 H54A 119.9 . . ?
C55 C54 H54A 119.9 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N8 C55 C54 123.0(5) . . ?
N8 C55 H55A 118.5 . . ?
C54 C55 H55A 118.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C48 C56 C59 111.0(5) . . ?
C48 C56 C57 111.7(5) . . ?
C59 C56 C57 109.2(5) . . ?
C48 C56 C58 107.9(5) . . ?
C59 C56 C58 108.5(5) . . ?
C57 C56 C58 108.5(5) . . ?
C53 C60 C62 111.6(5) . . ?
C53 C60 C63 109.7(5) . . ?
C62 C60 C63 109.2(5) . . ?
C53 C60 C61 108.1(5) . . ?
C62 C60 C61 108.2(5) . . ?
C63 C60 C61 110.0(5) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
F15 P1 F16 90.61(18) . . ?
F15 P1 F11 90.41(19) . . ?
F16 P1 F11 90.61(19) . . ?
F15 P1 F13 179.1(2) . . ?
F16 P1 F13 90.08(18) . . ?
F11 P1 F13 90.2(2) . . ?
F15 P1 F14 89.69(19) . . ?
F16 P1 F14 90.58(19) . . ?
F11 P1 F14 178.8(2) . . ?
F13 P1 F14 89.71(19) . . ?
F15 P1 F12 89.62(18) . . ?
F16 P1 F12 179.5(2) . . ?
F11 P1 F12 89.81(19) . . ?
F13 P1 F12 89.68(18) . . ?
F14 P1 F12 89.00(19) . . ?
F22 P2 F21 91.1(3) . . ?
F22 P2 F25 89.7(2) . . ?
F21 P2 F25 90.1(2) . . ?
F22 P2 F23 178.4(3) . . ?
F21 P2 F23 90.4(3) . . ?
F25 P2 F23 90.8(2) . . ?
F22 P2 F24 89.6(2) . . ?
F21 P2 F24 179.4(3) . . ?
F25 P2 F24 89.9(2) . . ?
F23 P2 F24 88.9(2) . . ?
F22 P2 F26 90.4(2) . . ?
F21 P2 F26 90.8(2) . . ?
F25 P2 F26 179.1(2) . . ?
F23 P2 F26 89.0(2) . . ?
F24 P2 F26 89.2(2) . . ?
F35 P3 F31 104.1(4) . . ?
F35 P3 F36 89.4(4) . . ?
F31 P3 F36 166.3(4) . . ?
F35 P3 F34 91.7(3) . . ?
F31 P3 F34 93.3(3) . . ?
F36 P3 F34 88.6(3) . . ?
F35 P3 F32 96.1(4) . . ?
F31 P3 F32 90.7(3) . . ?
F36 P3 F32 85.5(3) . . ?
F34 P3 F32 170.1(3) . . ?
F35 P3 F33 173.4(4) . . ?
F31 P3 F33 82.4(3) . . ?
F36 P3 F33 84.2(3) . . ?
F34 P3 F33 86.8(3) . . ?
F32 P3 F33 84.8(3) . . ?
F35 P3 F32A 61.2(6) . . ?
F31 P3 F32A 74.9(6) . . ?
F36 P3 F32A 110.6(6) . . ?
F34 P3 F32A 145.4(6) . . ?
F32 P3 F32A 44.5(5) . . ?
F33 P3 F32A 122.5(6) . . ?
F35 P3 F35A 53.3(5) . . ?
F31 P3 F35A 57.1(5) . . ?
F36 P3 F35A 135.9(5) . . ?
F34 P3 F35A 72.2(5) . . ?
F32 P3 F35A 117.4(5) . . ?
F33 P3 F35A 131.9(5) . . ?
F32A P3 F35A 74.1(7) . . ?
P3 F31 F35A 76.9(6) . . ?
F31 F35A P3 45.9(4) . . ?
Cl1A C1CL Cl3A 110.0(3) . . ?
Cl1A C1CL Cl2A 110.3(4) . . ?
Cl3A C1CL Cl2A 111.3(4) . . ?
Cl1A C1CL H1CA 108.4 . . ?
Cl3A C1CL H1CA 108.4 . . ?
Cl2A C1CL H1CA 108.4 . . ?
Cl2B C2CL Cl1B 110.8(3) . . ?
Cl2B C2CL Cl3B 109.5(3) . . ?
Cl1B C2CL Cl3B 111.0(3) . . ?
Cl2B C2CL H2CA 108.5 . . ?
Cl1B C2CL H2CA 108.5 . . ?
Cl3B C2CL H2CA 108.5 . . ?
Cl2C C3CL Cl3C 110.8(3) . . ?
Cl2C C3CL Cl1C 110.4(3) . . ?
Cl3C C3CL Cl1C 109.6(3) . . ?
Cl2C C3CL H3CA 108.7 . . ?
Cl3C C3CL H3CA 108.7 . . ?
Cl1C C3CL H3CA 108.7 . . ?
Cl1D C4CL Cl3D 110.3(4) . . ?
Cl1D C4CL Cl2D 110.4(4) . . ?
Cl3D C4CL Cl2D 110.6(4) . . ?
Cl1D C4CL H4CA 108.5 . . ?
Cl3D C4CL H4CA 108.5 . . ?
Cl2D C4CL H4CA 108.5 . . ?
Cl1E C5CL Cl3E 108.0(5) . . ?
Cl1E C5CL Cl2E 120.7(6) . . ?
Cl3E C5CL Cl2E 110.9(5) . . ?
Cl1E C5CL Cl1F 27.0(3) . . ?
Cl3E C5CL Cl1F 108.2(5) . . ?
Cl2E C5CL Cl1F 97.6(5) . . ?
Cl1E C5CL H5CA 105.3 . . ?
Cl3E C5CL H5CA 105.3 . . ?
Cl2E C5CL H5CA 105.3 . . ?
Cl1F C5CL H5CA 128.7 . . ?
Cl1E C5CL H5CB 89.7 . . ?
Cl3E C5CL H5CB 113.0 . . ?
Cl2E C5CL H5CB 113.0 . . ?
Cl1F C5CL H5CB 113.0 . . ?
H5CA C5CL H5CB 15.8 . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         2.712
_refine_diff_density_min         -1.715
_refine_diff_density_rms         0.137



_database_code_depnum_ccdc_archive 'CCDC 765499'
#######################################################################
#
#                 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_dp1002

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C63 H68 Ag Cl N8 Ru, 1.28(C4 H8 O),
6.53(C H Cl3), 2(Cl)
;
_chemical_formula_sum            'C74.63 H84.73 Ag Cl22.58 N8 O1.28 Ru'
_chemical_formula_weight         2123.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  -C2yc


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

_cell_length_a                   50.774(6)
_cell_length_b                   14.405(2)
_cell_length_c                   32.847(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 127.021(6)
_cell_angle_gamma                90.00
_cell_volume                     19181(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    179
_cell_measurement_theta_min      6.00
_cell_measurement_theta_max      20.00

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8589
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       
;
φ- and ω-rotations with 1.20 ° and 144 sec per frame
;
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            146294
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         26.37
_reflns_number_total             19551
_reflns_number_gt                14145
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Bruker-Nonius, 2002)'
_computing_cell_refinement       'EVALCCD (Duisenberg, 2003)'
_computing_data_reduction        'EVALCCD (Duisenberg, 2003)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc.
and is
not relevant to the choice of reflections for refinement. R-factors
based
on F² are statistically about twice as large as those based on F,
and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0888P)²+158.1058P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19551
_refine_ls_number_parameters     1159
_refine_ls_number_restraints     422
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1858
_refine_ls_wR_factor_gt          0.1614
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.850262(9) 0.20089(3) 0.959458(13) 0.02059(11) Uani 1 1 d . . .
Ag1 Ag 0.775308(10) 0.00591(3) 0.631730(14) 0.03286(12) Uani 1 1 d . . .
Cl1 Cl 0.75091(4) -0.04342(12) 0.54887(5) 0.0443(4) Uani 1 1 d . . .
N1 N 0.84348(9) 0.0798(3) 0.92043(14) 0.0224(8) Uani 1 1 d . . .
N2 N 0.80385(10) -0.0068(3) 0.74512(15) 0.0268(9) Uani 1 1 d . . .
N3 N 0.80495(11) 0.1354(3) 0.72536(15) 0.0285(9) Uani 1 1 d . . .
N4 N 0.84165(9) 0.2535(3) 0.89421(14) 0.0210(8) Uani 1 1 d . . .
N5 N 0.85892(11) 0.3272(3) 0.99507(15) 0.0267(9) Uani 1 1 d . . .
N6 N 0.89972(10) 0.2175(3) 0.99517(15) 0.0267(9) Uani 1 1 d . . .
N7 N 0.85629(10) 0.1336(3) 1.01952(14) 0.0237(9) Uani 1 1 d . . .
N8 N 0.80213(10) 0.1897(3) 0.93439(14) 0.0231(8) Uani 1 1 d . . .
C1 C 0.83396(11) 0.0930(3) 0.87199(17) 0.0212(10) Uani 1 1 d . . .
C2 C 0.84605(12) -0.0073(4) 0.93656(19) 0.0277(11) Uani 1 1 d . . .
H2A H 0.8532 -0.0173 0.9704 0.033 Uiso 1 1 calc R . .
C3 C 0.83857(14) -0.0839(4) 0.9054(2) 0.0328(12) Uani 1 1 d . . .
H3A H 0.8406 -0.1448 0.9181 0.039 Uiso 1 1 calc R . .
C4 C 0.82817(13) -0.0715(4) 0.8561(2) 0.0287(11) Uani 1 1 d . . .
H4A H 0.8226 -0.1235 0.8345 0.034 Uiso 1 1 calc R . .
C5 C 0.81595(12) 0.0454(4) 0.78873(18) 0.0244(10) Uani 1 1 d . . .
C6 C 0.81687(12) 0.1358(4) 0.77638(17) 0.0247(10) Uani 1 1 d . . .
C7 C 0.83045(13) 0.3058(4) 0.80319(19) 0.0283(11) Uani 1 1 d . . .
H7A H 0.8266 0.3246 0.7723 0.034 Uiso 1 1 calc R . .
C8 C 0.83961(13) 0.3696(4) 0.8403(2) 0.0315(12) Uani 1 1 d . . .
H8A H 0.8427 0.4328 0.8357 0.038 Uiso 1 1 calc R . .
C9 C 0.84446(13) 0.3416(4) 0.88524(19) 0.0270(11) Uani 1 1 d . . .
H9A H 0.8500 0.3871 0.9102 0.032 Uiso 1 1 calc R . .
C10 C 0.83366(11) 0.1876(3) 0.85811(17) 0.0214(10) Uani 1 1 d . . .
C11 C 0.82587(12) 0.0185(3) 0.83837(18) 0.0230(10) Uani 1 1 d . . .
C12 C 0.82678(12) 0.2118(4) 0.81098(18) 0.0243(10) Uani 1 1 d . . .
C13 C 0.79791(13) -0.1074(4) 0.7387(2) 0.0298(11) Uani 1 1 d . . .
H13A H 0.7823 -0.1217 0.7018 0.036 Uiso 1 1 calc R . .
H13B H 0.7873 -0.1262 0.7547 0.036 Uiso 1 1 calc R . .
C14 C 0.82901(13) -0.1638(4) 0.76170(19) 0.0304(11) Uani 1 1 d . . .
C15 C 0.83040(15) -0.2524(4) 0.7793(2) 0.0405(14) Uani 1 1 d . . .
H15A H 0.8126 -0.2754 0.7786 0.049 Uiso 1 1 calc R . .
C16 C 0.85767(17) -0.3071(5) 0.7980(3) 0.0510(16) Uani 1 1 d . . .
H16A H 0.8587 -0.3676 0.8103 0.061 Uiso 1 1 calc R . .
C17 C 0.88372(16) -0.2742(5) 0.7989(3) 0.0524(18) Uani 1 1 d . . .
H17A H 0.9024 -0.3125 0.8115 0.063 Uiso 1 1 calc R . .
C18 C 0.88248(16) -0.1866(5) 0.7815(3) 0.0499(16) Uani 1 1 d . . .
H18A H 0.9003 -0.1642 0.7821 0.060 Uiso 1 1 calc R . .
C19 C 0.85512(14) -0.1307(5) 0.7631(2) 0.0389(13) Uani 1 1 d . . .
H19A H 0.8543 -0.0697 0.7513 0.047 Uiso 1 1 calc R . .
C20 C 0.79698(12) 0.0480(4) 0.70645(19) 0.0285(11) Uani 1 1 d . . .
C21 C 0.79989(14) 0.2155(4) 0.69360(19) 0.0326(12) Uani 1 1 d . . .
H21A H 0.7890 0.2656 0.6991 0.039 Uiso 1 1 calc R . .
H21B H 0.7848 0.1971 0.6573 0.039 Uiso 1 1 calc R . .
C22 C 0.83117(15) 0.2533(4) 0.7043(2) 0.0335(12) Uani 1 1 d . . .
C23 C 0.86208(14) 0.2196(4) 0.7416(2) 0.0366(13) Uani 1 1 d . . .
H23A H 0.8644 0.1688 0.7620 0.044 Uiso 1 1 calc R . .
C24 C 0.89001(17) 0.2583(5) 0.7500(3) 0.0514(17) Uani 1 1 d . . .
H24A H 0.9112 0.2342 0.7759 0.062 Uiso 1 1 calc R . .
C25 C 0.8867(2) 0.3322(6) 0.7204(4) 0.073(3) Uani 1 1 d . . .
H25A H 0.9057 0.3598 0.7262 0.088 Uiso 1 1 calc R . .
C26 C 0.8557(2) 0.3659(6) 0.6824(4) 0.074(3) Uani 1 1 d . . .
H26A H 0.8535 0.4154 0.6614 0.089 Uiso 1 1 calc R . .
C27 C 0.82808(19) 0.3282(5) 0.6746(3) 0.0530(18) Uani 1 1 d . . .
H27A H 0.8069 0.3531 0.6491 0.064 Uiso 1 1 calc R . .
C28 C 0.83608(16) 0.3828(4) 0.9910(2) 0.0382(13) Uani 1 1 d . . .
H28A H 0.8138 0.3624 0.9710 0.046 Uiso 1 1 calc R . .
C29 C 0.8438(2) 0.4684(5) 1.0149(2) 0.0495(17) Uani 1 1 d . . .
H29A H 0.8268 0.5057 1.0106 0.059 Uiso 1 1 calc R . .
C30 C 0.8760(2) 0.4998(5) 1.0450(3) 0.0535(19) Uani 1 1 d . . .
C31 C 0.89939(18) 0.4407(5) 1.0501(2) 0.0456(16) Uani 1 1 d . . .
H31A H 0.9219 0.4589 1.0711 0.055 Uiso 1 1 calc R . .
C32 C 0.89072(14) 0.3558(4) 1.02512(18) 0.0314(12) Uani 1 1 d . . .
C33 C 0.91393(13) 0.2928(4) 1.02654(19) 0.0305(11) Uani 1 1 d . . .
C34 C 0.94809(14) 0.3062(4) 1.0569(2) 0.0403(14) Uani 1 1 d . . .
H34A H 0.9575 0.3585 1.0789 0.048 Uiso 1 1 calc R . .
C35 C 0.96847(14) 0.2439(5) 1.0552(2) 0.0441(15) Uani 1 1 d . . .
C36 C 0.95296(14) 0.1703(5) 1.0212(2) 0.0399(14) Uani 1 1 d . . .
H36A H 0.9657 0.1272 1.0178 0.048 Uiso 1 1 calc R . .
C37 C 0.91924(13) 0.1597(4) 0.9923(2) 0.0316(12) Uani 1 1 d . . .
H37A H 0.9094 0.1089 0.9693 0.038 Uiso 1 1 calc R . .
C38 C 0.8854(3) 0.5946(6) 1.0715(4) 0.088(3) Uani 1 1 d U . .
C39 C 0.8945(4) 0.6574(7) 1.0482(4) 0.115(4) Uani 1 1 d U . .
H39A H 0.9167 0.6422 1.0592 0.173 Uiso 1 1 calc R . .
H39B H 0.8943 0.7211 1.0585 0.173 Uiso 1 1 calc R . .
H39C H 0.8788 0.6520 1.0110 0.173 Uiso 1 1 calc R . .
C40 C 0.8530(3) 0.6449(8) 1.0594(5) 0.113(4) Uani 1 1 d U . .
H40A H 0.8592 0.7052 1.0767 0.169 Uiso 1 1 calc R . .
H40B H 0.8433 0.6060 1.0718 0.169 Uiso 1 1 calc R . .
H40C H 0.8369 0.6541 1.0226 0.169 Uiso 1 1 calc R . .
C41 C 0.9057(3) 0.5824(7) 1.1267(4) 0.108(3) Uani 1 1 d U . .
H41A H 0.9281 0.5640 1.1394 0.162 Uiso 1 1 calc R . .
H41B H 0.8961 0.5339 1.1350 0.162 Uiso 1 1 calc R . .
H41C H 0.9067 0.6409 1.1427 0.162 Uiso 1 1 calc R . .
C42 C 1.00576(17) 0.2546(6) 1.0893(4) 0.076(2) Uani 1 1 d U . .
C43 C 1.0204(2) 0.1678(8) 1.1212(5) 0.116(4) Uani 1 1 d U . .
H43A H 1.0158 0.1665 1.1463 0.174 Uiso 1 1 calc R . .
H43B H 1.0443 0.1673 1.1389 0.174 Uiso 1 1 calc R . .
H43C H 1.0105 0.1131 1.0990 0.174 Uiso 1 1 calc R . .
C44 C 1.0171(2) 0.2536(8) 1.0548(5) 0.102(3) Uani 1 1 d U . .
H44A H 1.0109 0.3122 1.0360 0.153 Uiso 1 1 calc R . .
H44B H 1.0065 0.2019 1.0307 0.153 Uiso 1 1 calc R . .
H44C H 1.0411 0.2461 1.0760 0.153 Uiso 1 1 calc R . .
C45 C 1.0176(2) 0.3418(8) 1.1189(5) 0.119(4) Uani 1 1 d U . .
H45A H 1.0097 0.3947 1.0956 0.179 Uiso 1 1 calc R . .
H45B H 1.0417 0.3419 1.1419 0.179 Uiso 1 1 calc R . .
H45C H 1.0091 0.3465 1.1389 0.179 Uiso 1 1 calc R . .
C46 C 0.88522(13) 0.1037(4) 1.06135(19) 0.0318(12) Uani 1 1 d . . .
H46A H 0.9049 0.1215 1.0661 0.038 Uiso 1 1 calc R . .
C47 C 0.88760(13) 0.0486(4) 1.0976(2) 0.0350(13) Uani 1 1 d . . .
H47A H 0.9087 0.0291 1.1266 0.042 Uiso 1 1 calc R . .
C48 C 0.85936(13) 0.0210(4) 1.09230(19) 0.0297(11) Uani 1 1 d . . .
C49 C 0.82950(12) 0.0552(4) 1.04996(18) 0.0269(11) Uani 1 1 d . . .
H49A H 0.8096 0.0408 1.0455 0.032 Uiso 1 1 calc R . .
C50 C 0.82831(11) 0.1105(3) 1.01387(16) 0.0213(10) Uani 1 1 d . . .
C51 C 0.79769(12) 0.1464(3) 0.96688(17) 0.0231(10) Uani 1 1 d . . .
C52 C 0.76673(12) 0.1388(3) 0.95581(17) 0.0239(10) Uani 1 1 d . . .
H52A H 0.7645 0.1092 0.9795 0.029 Uiso 1 1 calc R . .
C53 C 0.73871(12) 0.1743(3) 0.91027(17) 0.0235(10) Uani 1 1 d . . .
C54 C 0.74378(12) 0.2157(4) 0.87712(18) 0.0260(11) Uani 1 1 d . . .
H54A H 0.7255 0.2396 0.8454 0.031 Uiso 1 1 calc R . .
C55 C 0.77505(13) 0.2224(4) 0.89000(18) 0.0276(11) Uani 1 1 d . . .
H55A H 0.7777 0.2512 0.8666 0.033 Uiso 1 1 calc R . .
C56 C 0.86108(15) -0.0418(5) 1.1312(2) 0.0440(14) Uani 1 1 d U . .
C57 C 0.8937(2) -0.0950(7) 1.1629(4) 0.087(3) Uani 1 1 d U . .
H57A H 0.8964 -0.1306 1.1402 0.130 Uiso 1 1 calc R . .
H57B H 0.8936 -0.1376 1.1861 0.130 Uiso 1 1 calc R . .
H57C H 0.9120 -0.0510 1.1827 0.130 Uiso 1 1 calc R . .
C58 C 0.8571(2) 0.0190(6) 1.1653(3) 0.063(2) Uani 1 1 d U . .
H58A H 0.8367 0.0551 1.1441 0.095 Uiso 1 1 calc R . .
H58B H 0.8759 0.0614 1.1850 0.095 Uiso 1 1 calc R . .
H58C H 0.8561 -0.0204 1.1886 0.095 Uiso 1 1 calc R . .
C59 C 0.83290(18) -0.1112(5) 1.1050(3) 0.0540(17) Uani 1 1 d U . .
H59A H 0.8332 -0.1467 1.0799 0.081 Uiso 1 1 calc R . .
H59B H 0.8119 -0.0780 1.0878 0.081 Uiso 1 1 calc R . .
H59C H 0.8354 -0.1535 1.1305 0.081 Uiso 1 1 calc R . .
C60 C 0.70485(12) 0.1680(4) 0.89884(18) 0.0267(11) Uani 1 1 d . . .
C61 C 0.70568(13) 0.2212(4) 0.9399(2) 0.0318(12) Uani 1 1 d . . .
H61A H 0.7214 0.1916 0.9731 0.048 Uiso 1 1 calc R . .
H61B H 0.6837 0.2205 0.9317 0.048 Uiso 1 1 calc R . .
H61C H 0.7124 0.2855 0.9412 0.048 Uiso 1 1 calc R . .
C62 C 0.69658(14) 0.0664(4) 0.9001(2) 0.0364(13) Uani 1 1 d . . .
H62A H 0.7138 0.0395 0.9334 0.055 Uiso 1 1 calc R . .
H62B H 0.6953 0.0317 0.8733 0.055 Uiso 1 1 calc R . .
H62C H 0.6753 0.0629 0.8944 0.055 Uiso 1 1 calc R . .
C63 C 0.67773(13) 0.2098(5) 0.8467(2) 0.0397(14) Uani 1 1 d . . .
H63A H 0.6767 0.1759 0.8199 0.060 Uiso 1 1 calc R . .
H63B H 0.6827 0.2753 0.8459 0.060 Uiso 1 1 calc R . .
H63C H 0.6564 0.2050 0.8408 0.060 Uiso 1 1 calc R . .
Cl2 Cl 0.24714(3) 0.21829(10) 0.22683(6) 0.0379(3) Uani 1 1 d . . .
Cl3 Cl 0.0000 1.0000 0.0000 0.0550(6) Uani 1 2 d S . .
Cl4 Cl 1.01855(8) 0.3828(3) 0.31543(13) 0.0552(9) Uani 0.50 1 d P A 1
C100 C 0.29784(16) -0.1238(5) 0.3665(3) 0.0542(18) Uani 1 1 d D . .
H10A H 0.2839 -0.1609 0.3344 0.065 Uiso 1 1 calc R . .
Cl11 Cl 0.28637(5) -0.00703(14) 0.35161(9) 0.0682(5) Uani 1 1 d D . .
Cl12 Cl 0.29115(5) -0.1648(2) 0.41007(8) 0.0790(6) Uani 1 1 d D . .
Cl13 Cl 0.33931(5) -0.1374(2) 0.39076(10) 0.0825(7) Uani 1 1 d D . .
C200 C 0.06652(18) 0.9284(6) 0.1149(3) 0.061(2) Uani 1 1 d . . .
H20A H 0.0434 0.9377 0.0836 0.074 Uiso 1 1 calc R . .
Cl21 Cl 0.09285(5) 1.0064(2) 0.11319(10) 0.0887(8) Uani 1 1 d . . .
Cl22 Cl 0.06807(7) 0.95242(19) 0.16882(10) 0.0886(8) Uani 1 1 d . . .
Cl23 Cl 0.07836(8) 0.8147(2) 0.11570(9) 0.0989(9) Uani 1 1 d . . .
C300 C 0.26666(14) 0.0084(4) 0.2029(2) 0.0351(12) Uani 1 1 d . . .
H30A H 0.2647 0.0645 0.2189 0.042 Uiso 1 1 calc R . .
Cl31 Cl 0.25546(4) -0.08851(11) 0.22091(6) 0.0410(3) Uani 1 1 d . . .
Cl32 Cl 0.30790(4) -0.00088(11) 0.22468(6) 0.0414(3) Uani 1 1 d . . .
Cl33 Cl 0.24072(4) 0.02426(12) 0.13569(6) 0.0479(4) Uani 1 1 d . . .
C400 C 0.0502(3) 0.8523(8) 0.4904(5) 0.099(3) Uani 1 1 d U . .
H40D H 0.0414 0.8933 0.5044 0.119 Uiso 1 1 calc R . .
Cl41 Cl 0.06551(10) 0.9223(3) 0.46503(18) 0.1404(15) Uani 1 1 d . . .
Cl42 Cl 0.08255(9) 0.7876(3) 0.5397(2) 0.1580(19) Uani 1 1 d . . .
Cl43 Cl 0.01806(10) 0.7818(3) 0.44245(19) 0.1558(18) Uani 1 1 d . . .
C500 C 1.0798(4) 0.3140(11) 0.3056(6) 0.066(4) Uani 0.533(6) 1 d PU B 2
H500 H 1.0608 0.3402 0.3035 0.079 Uiso 0.533(6) 1 calc PR B 2
Cl51 Cl 1.11145(9) 0.2934(3) 0.37054(14) 0.0673(13) Uani 0.533(6) 1 d PU B 2
Cl52 Cl 1.0663(2) 0.2106(6) 0.2716(3) 0.101(3) Uani 0.533(6) 1 d PU B 2
Cl53 Cl 1.08623(13) 0.3808(4) 0.27545(17) 0.0977(19) Uani 0.533(6) 1 d PU B 2
C600 C 0.9707(4) 0.5469(11) 0.3093(6) 0.059(5) Uani 0.383(6) 1 d PDU C 1
H600 H 0.9904 0.5055 0.3242 0.071 Uiso 0.383(6) 1 calc PR C 1
Cl61 Cl 0.97313(18) 0.6359(6) 0.2766(3) 0.096(3) Uani 0.383(6) 1 d PDU C 1
Cl62 Cl 0.9700(3) 0.5885(7) 0.3575(4) 0.149(4) Uani 0.383(6) 1 d PDU C 1
Cl63 Cl 0.93462(18) 0.4813(5) 0.2677(3) 0.106(3) Uani 0.383(6) 1 d PDU C 1
C610 C 1.0494(4) 0.2721(10) 0.2905(6) 0.059(5) Uani 0.423(8) 1 d PDU D 3
H610 H 1.0336 0.3145 0.2616 0.071 Uiso 0.423(8) 1 calc PR D 3
Cl64 Cl 1.0809(3) 0.3299(7) 0.3428(3) 0.156(4) Uani 0.423(8) 1 d PDU D 3
Cl65 Cl 1.0571(4) 0.1747(8) 0.2711(6) 0.134(5) Uani 0.423(8) 1 d PDU D 3
Cl66 Cl 1.0322(3) 0.2217(9) 0.3206(5) 0.187(5) Uani 0.423(8) 1 d PDU D 3
C700 C 0.9426(5) 0.4998(12) 0.9481(7) 0.073(8) Uani 0.293(7) 1 d PDU E 1
H700 H 0.9655 0.5230 0.9642 0.088 Uiso 0.293(7) 1 calc PR E 1
Cl71 Cl 0.9392(3) 0.3826(6) 0.9417(3) 0.089(3) Uani 0.293(7) 1 d PDU E 1
Cl72 Cl 0.9130(2) 0.5584(8) 0.8937(4) 0.111(4) Uani 0.293(7) 1 d PDU E 1
Cl73 Cl 0.9288(5) 0.5212(12) 0.9851(7) 0.170(7) Uani 0.293(7) 1 d PDU E 1
O600 O 0.9769(5) 0.4766(16) 0.9839(8) 0.213(7) Uani 0.707(7) 1 d PDU E 2
C601 C 0.9532(7) 0.524(2) 0.9909(9) 0.187(7) Uani 0.707(7) 1 d PDU E 2
H60A H 0.9595 0.5901 1.0007 0.225 Uiso 0.707(7) 1 calc PR E 2
H60B H 0.9531 0.4927 1.0175 0.225 Uiso 0.707(7) 1 calc PR E 2
C602 C 0.9193(5) 0.517(2) 0.9386(10) 0.179(7) Uani 0.707(7) 1 d PDU E 2
H60C H 0.9093 0.5791 0.9263 0.215 Uiso 0.707(7) 1 calc PR E 2
H60D H 0.9043 0.4779 0.9413 0.215 Uiso 0.707(7) 1 calc PR E 2
C603 C 0.9251(6) 0.469(2) 0.8990(9) 0.205(7) Uani 0.707(7) 1 d PDU E 2
H60E H 0.9072 0.4247 0.8757 0.246 Uiso 0.707(7) 1 calc PR E 2
H60F H 0.9266 0.5166 0.8788 0.246 Uiso 0.707(7) 1 calc PR E 2
C604 C 0.9577(7) 0.420(2) 0.9359(10) 0.205(7) Uani 0.707(7) 1 d PDU E 2
H60G H 0.9541 0.3566 0.9430 0.246 Uiso 0.707(7) 1 calc PR E 2
H60H H 0.9700 0.4156 0.9212 0.246 Uiso 0.707(7) 1 calc PR E 2
O900 O 1.0249(2) 0.5092(7) 0.3599(3) 0.066(3) Uani 0.568(11) 1 d PDU F 2
C901 C 1.0091(4) 0.5847(11) 0.3709(5) 0.083(5) Uani 0.568(11) 1 d PDU F 2
H90A H 1.0061 0.5638 0.3965 0.099 Uiso 0.568(11) 1 calc PR F 2
H90B H 1.0227 0.6418 0.3833 0.099 Uiso 0.568(11) 1 calc PR F 2
C902 C 0.9768(4) 0.6007(15) 0.3206(6) 0.094(5) Uani 0.568(11) 1 d PDU F 2
H90C H 0.9705 0.6671 0.3165 0.113 Uiso 0.568(11) 1 calc PR F 2
H90D H 0.9593 0.5632 0.3176 0.113 Uiso 0.568(11) 1 calc PR F 2
C903 C 0.9812(4) 0.5703(14) 0.2785(6) 0.086(5) Uani 0.568(11) 1 d PDU F 2
H90E H 0.9600 0.5489 0.2470 0.104 Uiso 0.568(11) 1 calc PR F 2
H90F H 0.9898 0.6222 0.2698 0.104 Uiso 0.568(11) 1 calc PR F 2
C904 C 1.0061(3) 0.4910(10) 0.3040(5) 0.066(4) Uani 0.568(11) 1 d PDU F 2
H90G H 0.9947 0.4302 0.2947 0.080 Uiso 0.568(11) 1 calc PR F 2
H90H H 1.0210 0.4916 0.2940 0.080 Uiso 0.568(11) 1 calc PR F 2
C800 C 1.0095(5) -0.0984(13) 0.3325(10) 0.169(17) Uani 0.395(7) 1 d PDU G 2
H800 H 1.0088 -0.1077 0.3621 0.203 Uiso 0.395(7) 1 calc PR G 2
Cl81 Cl 1.0368(2) -0.1748(9) 0.3383(4) 0.157(5) Uani 0.395(7) 1 d PDU G 2
Cl82 Cl 1.0197(3) 0.0144(9) 0.3329(5) 0.169(5) Uani 0.395(7) 1 d PDU G 2
Cl83 Cl 0.9715(3) -0.1306(10) 0.2775(4) 0.161(5) Uani 0.395(7) 1 d PDU G 2
C900 C 0.7645(4) 0.7331(11) 0.0413(7) 0.078(5) Uani 0.50 1 d PDU . .
H900 H 0.7765 0.7646 0.0752 0.093 Uiso 0.50 1 calc PR . .
Cl91 Cl 0.7933(2) 0.6751(7) 0.0400(4) 0.187(4) Uani 0.50 1 d PD . .
Cl92 Cl 0.7370(2) 0.6591(9) 0.0373(3) 0.180(4) Uani 0.50 1 d PD . .
Cl93 Cl 0.7419(4) 0.8161(11) -0.0039(7) 0.274(7) Uani 0.50 1 d PDU . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N6 2.047(4) . ?
Ru1 N7 2.049(4) . ?
Ru1 N4 2.056(4) . ?
Ru1 N5 2.062(4) . ?
Ru1 N8 2.062(4) . ?
Ru1 N1 2.067(4) . ?
Ag1 C20 2.086(5) . ?
Ag1 Cl1 2.3210(13) . ?
N1 C2 1.337(7) . ?
N1 C1 1.370(6) . ?
N2 C20 1.351(7) . ?
N2 C5 1.390(6) . ?
N2 C13 1.470(7) . ?
N3 C20 1.353(7) . ?
N3 C6 1.398(6) . ?
N3 C21 1.471(7) . ?
N4 C9 1.330(7) . ?
N4 C10 1.375(6) . ?
N5 C28 1.349(7) . ?
N5 C32 1.354(7) . ?
N6 C37 1.340(7) . ?
N6 C33 1.366(7) . ?
N7 C46 1.342(6) . ?
N7 C50 1.359(6) . ?
N8 C55 1.350(6) . ?
N8 C51 1.367(6) . ?
C1 C11 1.411(7) . ?
C1 C10 1.435(7) . ?
C2 C3 1.393(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.378(7) . ?
C3 H3A 0.9500 . ?
C4 C11 1.398(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.373(7) . ?
C5 C11 1.440(7) . ?
C6 C12 1.433(7) . ?
C7 C8 1.367(7) . ?
C7 C12 1.411(7) . ?
C7 H7A 0.9500 . ?
C8 C9 1.400(7) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C12 1.410(6) . ?
C13 C14 1.512(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.384(8) . ?
C14 C15 1.386(9) . ?
C15 C16 1.375(9) . ?
C15 H15A 0.9500 . ?
C16 C17 1.388(10) . ?
C16 H16A 0.9500 . ?
C17 C18 1.370(10) . ?
C17 H17A 0.9500 . ?
C18 C19 1.390(9) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C21 C22 1.507(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.373(8) . ?
C22 C27 1.397(8) . ?
C23 C24 1.388(9) . ?
C23 H23A 0.9500 . ?
C24 C25 1.382(10) . ?
C24 H24A 0.9500 . ?
C25 C26 1.377(12) . ?
C25 H25A 0.9500 . ?
C26 C27 1.379(11) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 C29 1.386(9) . ?
C28 H28A 0.9500 . ?
C29 C30 1.380(11) . ?
C29 H29A 0.9500 . ?
C30 C31 1.389(10) . ?
C30 C38 1.533(10) . ?
C31 C32 1.388(8) . ?
C31 H31A 0.9500 . ?
C32 C33 1.466(8) . ?
C33 C34 1.399(8) . ?
C34 C35 1.396(9) . ?
C34 H34A 0.9500 . ?
C35 C36 1.390(9) . ?
C35 C42 1.519(9) . ?
C36 C37 1.378(8) . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9500 . ?
C38 C39 1.429(14) . ?
C38 C41 1.459(13) . ?
C38 C40 1.615(16) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C45 1.477(14) . ?
C42 C43 1.508(14) . ?
C42 C44 1.550(15) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.375(8) . ?
C46 H46A 0.9500 . ?
C47 C48 1.394(8) . ?
C47 H47A 0.9500 . ?
C48 C49 1.392(7) . ?
C48 C56 1.523(7) . ?
C49 C50 1.399(7) . ?
C49 H49A 0.9500 . ?
C50 C51 1.476(6) . ?
C51 C52 1.388(7) . ?
C52 C53 1.400(7) . ?
C52 H52A 0.9500 . ?
C53 C54 1.395(7) . ?
C53 C60 1.525(7) . ?
C54 C55 1.378(7) . ?
C54 H54A 0.9500 . ?
C55 H55A 0.9500 . ?
C56 C59 1.518(10) . ?
C56 C58 1.528(10) . ?
C56 C57 1.530(10) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.529(7) . ?
C60 C62 1.531(8) . ?
C60 C63 1.534(7) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C100 Cl11 1.750(8) . ?
C100 Cl13 1.757(7) . ?
C100 Cl12 1.760(7) . ?
C100 H10A 1.0000 . ?
C200 Cl23 1.739(9) . ?
C200 Cl22 1.759(8) . ?
C200 Cl21 1.773(9) . ?
C200 H20A 1.0000 . ?
C300 Cl31 1.740(6) . ?
C300 Cl32 1.764(6) . ?
C300 Cl33 1.778(6) . ?
C300 H30A 1.0000 . ?
C400 Cl42 1.728(13) . ?
C400 Cl43 1.755(11) . ?
C400 Cl41 1.761(13) . ?
C400 H40D 1.0000 . ?
C500 Cl53 1.550(18) . ?
C500 Cl52 1.737(18) . ?
C500 Cl51 1.759(17) . ?
C500 H500 1.0000 . ?
C600 Cl62 1.716(15) . ?
C600 Cl61 1.722(15) . ?
C600 Cl63 1.761(14) . ?
C600 H600 1.0000 . ?
C610 Cl65 1.679(14) . ?
C610 Cl64 1.702(14) . ?
C610 Cl66 1.819(14) . ?
C610 H610 1.0000 . ?
C700 Cl71 1.697(16) . ?
C700 Cl72 1.712(16) . ?
C700 Cl73 1.762(17) . ?
C700 H700 1.0000 . ?
O600 C604 1.500(17) . ?
O600 C601 1.516(17) . ?
C601 C602 1.538(19) . ?
C601 H60A 0.9900 . ?
C601 H60B 0.9900 . ?
C602 C603 1.65(3) . ?
C602 H60C 0.9900 . ?
C602 H60D 0.9900 . ?
C603 C604 1.517(19) . ?
C603 H60E 0.9900 . ?
C603 H60F 0.9900 . ?
C604 H60G 0.9900 . ?
C604 H60H 0.9900 . ?
O900 C904 1.496(13) . ?
O900 C901 1.518(14) . ?
C901 C902 1.487(16) . ?
C901 H90A 0.9900 . ?
C901 H90B 0.9900 . ?
C902 C903 1.59(2) . ?
C902 H90C 0.9900 . ?
C902 H90D 0.9900 . ?
C903 C904 1.528(17) . ?
C903 H90E 0.9900 . ?
C903 H90F 0.9900 . ?
C904 H90G 0.9900 . ?
C904 H90H 0.9900 . ?
C800 Cl81 1.690(17) . ?
C800 Cl82 1.704(17) . ?
C800 Cl83 1.733(17) . ?
C800 H800 1.0000 . ?
C900 Cl92 1.696(14) . ?
C900 Cl93 1.703(14) . ?
C900 Cl91 1.706(15) . ?
C900 H900 1.0000 . ?
Cl91 Cl93 1.437(19) 7_665 ?
Cl92 Cl93 1.97(2) 7_665 ?
Cl93 C900 1.28(2) 7_665 ?
Cl93 Cl91 1.437(19) 7_665 ?
Cl93 Cl92 1.97(2) 7_665 ?
Cl93 Cl93 2.03(3) 7_665 ?

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
N6 Ru1 N7 94.76(16) . . ?
N6 Ru1 N4 88.39(15) . . ?
N7 Ru1 N4 172.93(16) . . ?
N6 Ru1 N5 78.64(17) . . ?
N7 Ru1 N5 90.79(16) . . ?
N4 Ru1 N5 96.04(16) . . ?
N6 Ru1 N8 170.98(15) . . ?
N7 Ru1 N8 78.55(16) . . ?
N4 Ru1 N8 98.94(15) . . ?
N5 Ru1 N8 95.28(17) . . ?
N6 Ru1 N1 98.21(16) . . ?
N7 Ru1 N1 94.04(16) . . ?
N4 Ru1 N1 79.23(16) . . ?
N5 Ru1 N1 174.45(16) . . ?
N8 Ru1 N1 88.37(16) . . ?
C20 Ag1 Cl1 178.98(17) . . ?
C2 N1 C1 118.2(4) . . ?
C2 N1 Ru1 127.3(3) . . ?
C1 N1 Ru1 114.4(3) . . ?
C20 N2 C5 110.9(4) . . ?
C20 N2 C13 121.8(4) . . ?
C5 N2 C13 127.3(4) . . ?
C20 N3 C6 110.4(4) . . ?
C20 N3 C21 121.9(4) . . ?
C6 N3 C21 127.7(4) . . ?
C9 N4 C10 118.8(4) . . ?
C9 N4 Ru1 126.8(3) . . ?
C10 N4 Ru1 114.3(3) . . ?
C28 N5 C32 117.9(5) . . ?
C28 N5 Ru1 126.2(4) . . ?
C32 N5 Ru1 115.8(4) . . ?
C37 N6 C33 118.0(5) . . ?
C37 N6 Ru1 126.2(4) . . ?
C33 N6 Ru1 115.7(4) . . ?
C46 N7 C50 118.1(4) . . ?
C46 N7 Ru1 125.1(3) . . ?
C50 N7 Ru1 116.5(3) . . ?
C55 N8 C51 117.6(4) . . ?
C55 N8 Ru1 126.5(3) . . ?
C51 N8 Ru1 115.9(3) . . ?
N1 C1 C11 122.4(4) . . ?
N1 C1 C10 115.5(4) . . ?
C11 C1 C10 122.1(4) . . ?
N1 C2 C3 122.2(5) . . ?
N1 C2 H2A 118.9 . . ?
C3 C2 H2A 118.9 . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C3 C4 C11 119.1(5) . . ?
C3 C4 H4A 120.4 . . ?
C11 C4 H4A 120.4 . . ?
C6 C5 N2 106.3(4) . . ?
C6 C5 C11 122.6(4) . . ?
N2 C5 C11 131.1(5) . . ?
C5 C6 N3 106.4(4) . . ?
C5 C6 C12 123.2(4) . . ?
N3 C6 C12 130.2(5) . . ?
C8 C7 C12 119.7(5) . . ?
C8 C7 H7A 120.2 . . ?
C12 C7 H7A 120.2 . . ?
C7 C8 C9 119.7(5) . . ?
C7 C8 H8A 120.2 . . ?
C9 C8 H8A 120.2 . . ?
N4 C9 C8 122.3(5) . . ?
N4 C9 H9A 118.8 . . ?
C8 C9 H9A 118.8 . . ?
N4 C10 C12 121.8(4) . . ?
N4 C10 C1 116.1(4) . . ?
C12 C10 C1 122.1(4) . . ?
C4 C11 C1 117.8(4) . . ?
C4 C11 C5 127.3(5) . . ?
C1 C11 C5 114.9(4) . . ?
C10 C12 C7 117.6(4) . . ?
C10 C12 C6 114.8(5) . . ?
C7 C12 C6 127.6(4) . . ?
N2 C13 C14 113.3(4) . . ?
N2 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
N2 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C19 C14 C15 119.8(6) . . ?
C19 C14 C13 121.5(5) . . ?
C15 C14 C13 118.6(5) . . ?
C16 C15 C14 119.8(6) . . ?
C16 C15 H15A 120.1 . . ?
C14 C15 H15A 120.1 . . ?
C15 C16 C17 120.4(7) . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
C18 C17 C16 120.0(6) . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C17 C18 C19 119.9(6) . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C14 C19 C18 120.0(6) . . ?
C14 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
N2 C20 N3 106.0(4) . . ?
N2 C20 Ag1 126.2(4) . . ?
N3 C20 Ag1 127.6(4) . . ?
N3 C21 C22 114.1(4) . . ?
N3 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
N3 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C23 C22 C27 118.9(6) . . ?
C23 C22 C21 123.9(5) . . ?
C27 C22 C21 117.2(5) . . ?
C22 C23 C24 121.1(6) . . ?
C22 C23 H23A 119.5 . . ?
C24 C23 H23A 119.5 . . ?
C25 C24 C23 119.5(7) . . ?
C25 C24 H24A 120.3 . . ?
C23 C24 H24A 120.3 . . ?
C26 C25 C24 119.9(7) . . ?
C26 C25 H25A 120.1 . . ?
C24 C25 H25A 120.1 . . ?
C25 C26 C27 120.5(7) . . ?
C25 C26 H26A 119.7 . . ?
C27 C26 H26A 119.7 . . ?
C26 C27 C22 120.0(6) . . ?
C26 C27 H27A 120.0 . . ?
C22 C27 H27A 120.0 . . ?
N5 C28 C29 122.7(6) . . ?
N5 C28 H28A 118.7 . . ?
C29 C28 H28A 118.7 . . ?
C30 C29 C28 120.4(7) . . ?
C30 C29 H29A 119.8 . . ?
C28 C29 H29A 119.8 . . ?
C29 C30 C31 116.4(6) . . ?
C29 C30 C38 122.0(8) . . ?
C31 C30 C38 121.6(8) . . ?
C32 C31 C30 121.6(6) . . ?
C32 C31 H31A 119.2 . . ?
C30 C31 H31A 119.2 . . ?
N5 C32 C31 121.0(6) . . ?
N5 C32 C33 114.7(5) . . ?
C31 C32 C33 124.3(5) . . ?
N6 C33 C34 120.9(5) . . ?
N6 C33 C32 114.7(5) . . ?
C34 C33 C32 124.4(5) . . ?
C35 C34 C33 120.9(6) . . ?
C35 C34 H34A 119.6 . . ?
C33 C34 H34A 119.6 . . ?
C36 C35 C34 116.6(5) . . ?
C36 C35 C42 121.4(7) . . ?
C34 C35 C42 122.0(6) . . ?
C37 C36 C35 120.4(6) . . ?
C37 C36 H36A 119.8 . . ?
C35 C36 H36A 119.8 . . ?
N6 C37 C36 123.2(5) . . ?
N6 C37 H37A 118.4 . . ?
C36 C37 H37A 118.4 . . ?
C39 C38 C41 121.8(10) . . ?
C39 C38 C30 110.6(7) . . ?
C41 C38 C30 110.1(8) . . ?
C39 C38 C40 101.2(10) . . ?
C41 C38 C40 102.3(8) . . ?
C30 C38 C40 109.6(9) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C45 C42 C43 114.4(9) . . ?
C45 C42 C35 113.8(7) . . ?
C43 C42 C35 107.5(7) . . ?
C45 C42 C44 107.9(9) . . ?
C43 C42 C44 104.8(9) . . ?
C35 C42 C44 107.9(8) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N7 C46 C47 122.9(5) . . ?
N7 C46 H46A 118.5 . . ?
C47 C46 H46A 118.5 . . ?
C46 C47 C48 120.6(5) . . ?
C46 C47 H47A 119.7 . . ?
C48 C47 H47A 119.7 . . ?
C49 C48 C47 116.3(5) . . ?
C49 C48 C56 121.7(5) . . ?
C47 C48 C56 121.9(5) . . ?
C48 C49 C50 120.9(5) . . ?
C48 C49 H49A 119.5 . . ?
C50 C49 H49A 119.5 . . ?
N7 C50 C49 121.1(4) . . ?
N7 C50 C51 114.4(4) . . ?
C49 C50 C51 124.5(4) . . ?
N8 C51 C52 121.6(4) . . ?
N8 C51 C50 114.3(4) . . ?
C52 C51 C50 124.1(4) . . ?
C51 C52 C53 120.9(5) . . ?
C51 C52 H52A 119.6 . . ?
C53 C52 H52A 119.6 . . ?
C54 C53 C52 116.3(5) . . ?
C54 C53 C60 122.9(4) . . ?
C52 C53 C60 120.7(4) . . ?
C55 C54 C53 120.7(4) . . ?
C55 C54 H54A 119.7 . . ?
C53 C54 H54A 119.7 . . ?
N8 C55 C54 122.9(5) . . ?
N8 C55 H55A 118.6 . . ?
C54 C55 H55A 118.6 . . ?
C59 C56 C48 110.9(5) . . ?
C59 C56 C58 107.3(6) . . ?
C48 C56 C58 108.0(6) . . ?
C59 C56 C57 108.7(7) . . ?
C48 C56 C57 111.1(5) . . ?
C58 C56 C57 110.8(7) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C53 C60 C61 109.0(4) . . ?
C53 C60 C62 109.7(4) . . ?
C61 C60 C62 108.5(4) . . ?
C53 C60 C63 111.9(4) . . ?
C61 C60 C63 108.5(4) . . ?
C62 C60 C63 109.2(5) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Cl11 C100 Cl13 109.9(4) . . ?
Cl11 C100 Cl12 110.8(4) . . ?
Cl13 C100 Cl12 111.0(4) . . ?
Cl11 C100 H10A 108.3 . . ?
Cl13 C100 H10A 108.3 . . ?
Cl12 C100 H10A 108.3 . . ?
Cl23 C200 Cl22 111.4(4) . . ?
Cl23 C200 Cl21 109.7(4) . . ?
Cl22 C200 Cl21 109.2(5) . . ?
Cl23 C200 H20A 108.8 . . ?
Cl22 C200 H20A 108.8 . . ?
Cl21 C200 H20A 108.8 . . ?
Cl31 C300 Cl32 110.7(3) . . ?
Cl31 C300 Cl33 112.1(3) . . ?
Cl32 C300 Cl33 108.9(3) . . ?
Cl31 C300 H30A 108.4 . . ?
Cl32 C300 H30A 108.4 . . ?
Cl33 C300 H30A 108.4 . . ?
Cl42 C400 Cl43 111.9(7) . . ?
Cl42 C400 Cl41 108.1(6) . . ?
Cl43 C400 Cl41 110.1(7) . . ?
Cl42 C400 H40D 108.9 . . ?
Cl43 C400 H40D 108.9 . . ?
Cl41 C400 H40D 108.9 . . ?
Cl53 C500 Cl52 106.0(10) . . ?
Cl53 C500 Cl51 119.3(10) . . ?
Cl52 C500 Cl51 110.8(9) . . ?
Cl53 C500 H500 106.7 . . ?
Cl52 C500 H500 106.7 . . ?
Cl51 C500 H500 106.7 . . ?
Cl62 C600 Cl61 111.3(10) . . ?
Cl62 C600 Cl63 108.1(10) . . ?
Cl61 C600 Cl63 110.4(9) . . ?
Cl62 C600 H600 109.0 . . ?
Cl61 C600 H600 109.0 . . ?
Cl63 C600 H600 109.0 . . ?
Cl65 C610 Cl64 120.0(11) . . ?
Cl65 C610 Cl66 99.8(10) . . ?
Cl64 C610 Cl66 96.4(9) . . ?
Cl65 C610 H610 112.8 . . ?
Cl64 C610 H610 112.8 . . ?
Cl66 C610 H610 112.8 . . ?
Cl71 C700 Cl72 113.6(13) . . ?
Cl71 C700 Cl73 101.8(12) . . ?
Cl72 C700 Cl73 99.8(12) . . ?
Cl71 C700 H700 113.4 . . ?
Cl72 C700 H700 113.4 . . ?
Cl73 C700 H700 113.4 . . ?
C604 O600 C601 109.5(17) . . ?
O600 C601 C602 104.9(15) . . ?
O600 C601 H60A 110.8 . . ?
C602 C601 H60A 110.8 . . ?
O600 C601 H60B 110.8 . . ?
C602 C601 H60B 110.8 . . ?
H60A C601 H60B 108.8 . . ?
C601 C602 C603 107.3(13) . . ?
C601 C602 H60C 110.3 . . ?
C603 C602 H60C 110.3 . . ?
C601 C602 H60D 110.3 . . ?
C603 C602 H60D 110.3 . . ?
H60C C602 H60D 108.5 . . ?
C604 C603 C602 101.2(14) . . ?
C604 C603 H60E 111.5 . . ?
C602 C603 H60E 111.5 . . ?
C604 C603 H60F 111.5 . . ?
C602 C603 H60F 111.5 . . ?
H60E C603 H60F 109.4 . . ?
O600 C604 C603 106.9(16) . . ?
O600 C604 H60G 110.3 . . ?
C603 C604 H60G 110.3 . . ?
O600 C604 H60H 110.3 . . ?
C603 C604 H60H 110.3 . . ?
H60G C604 H60H 108.6 . . ?
C904 O900 C901 112.2(9) . . ?
C902 C901 O900 103.6(10) . . ?
C902 C901 H90A 111.0 . . ?
O900 C901 H90A 111.0 . . ?
C902 C901 H90B 111.0 . . ?
O900 C901 H90B 111.0 . . ?
H90A C901 H90B 109.0 . . ?
C901 C902 C903 106.5(12) . . ?
C901 C902 H90C 110.4 . . ?
C903 C902 H90C 110.4 . . ?
C901 C902 H90D 110.4 . . ?
C903 C902 H90D 110.4 . . ?
H90C C902 H90D 108.6 . . ?
C904 C903 C902 103.4(11) . . ?
C904 C903 H90E 111.1 . . ?
C902 C903 H90E 111.1 . . ?
C904 C903 H90F 111.1 . . ?
C902 C903 H90F 111.1 . . ?
H90E C903 H90F 109.0 . . ?
O900 C904 C903 104.4(10) . . ?
O900 C904 H90G 110.9 . . ?
C903 C904 H90G 110.9 . . ?
O900 C904 H90H 110.9 . . ?
C903 C904 H90H 110.9 . . ?
H90G C904 H90H 108.9 . . ?
Cl81 C800 Cl82 113.2(15) . . ?
Cl81 C800 Cl83 105.4(12) . . ?
Cl82 C800 Cl83 114.0(15) . . ?
Cl81 C800 H800 108.0 . . ?
Cl82 C800 H800 108.0 . . ?
Cl83 C800 H800 108.0 . . ?
Cl92 C900 Cl93 106.6(11) . . ?
Cl92 C900 Cl91 111.5(10) . . ?
Cl93 C900 Cl91 117.3(13) . . ?
Cl92 C900 H900 107.0 . . ?
Cl93 C900 H900 107.0 . . ?
Cl91 C900 H900 107.0 . . ?
Cl93 Cl91 C900 47.0(10) 7_665 . ?
C900 Cl93 Cl91 77.6(13) 7_665 7_665 ?
C900 Cl93 C900 95.6(15) 7_665 . ?
Cl91 Cl93 C900 129.1(13) 7_665 . ?
C900 Cl93 Cl92 58.4(10) 7_665 7_665 ?
Cl91 Cl93 Cl92 110.2(11) 7_665 7_665 ?
C900 Cl93 Cl92 107.9(11) . 7_665 ?
C900 Cl93 Cl93 56.7(12) 7_665 7_665 ?
Cl91 Cl93 Cl93 113.3(16) 7_665 7_665 ?
Cl92 Cl93 Cl93 85.9(12) 7_665 7_665 ?

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
N6 Ru1 N1 C2 90.2(4) . . . . ?
N7 Ru1 N1 C2 -5.2(4) . . . . ?
N4 Ru1 N1 C2 176.9(4) . . . . ?
N8 Ru1 N1 C2 -83.6(4) . . . . ?
N6 Ru1 N1 C1 -92.8(3) . . . . ?
N7 Ru1 N1 C1 171.8(3) . . . . ?
N4 Ru1 N1 C1 -6.0(3) . . . . ?
N8 Ru1 N1 C1 93.4(3) . . . . ?
N6 Ru1 N4 C9 -73.6(4) . . . . ?
N5 Ru1 N4 C9 4.8(4) . . . . ?
N8 Ru1 N4 C9 101.1(4) . . . . ?
N1 Ru1 N4 C9 -172.3(4) . . . . ?
N6 Ru1 N4 C10 103.3(3) . . . . ?
N5 Ru1 N4 C10 -178.3(3) . . . . ?
N8 Ru1 N4 C10 -82.0(3) . . . . ?
N1 Ru1 N4 C10 4.6(3) . . . . ?
N6 Ru1 N5 C28 176.1(4) . . . . ?
N7 Ru1 N5 C28 -89.2(4) . . . . ?
N4 Ru1 N5 C28 89.0(4) . . . . ?
N8 Ru1 N5 C28 -10.6(4) . . . . ?
N6 Ru1 N5 C32 -3.8(3) . . . . ?
N7 Ru1 N5 C32 90.9(4) . . . . ?
N4 Ru1 N5 C32 -90.9(4) . . . . ?
N8 Ru1 N5 C32 169.5(3) . . . . ?
N7 Ru1 N6 C37 92.6(4) . . . . ?
N4 Ru1 N6 C37 -81.1(4) . . . . ?
N5 Ru1 N6 C37 -177.6(4) . . . . ?
N1 Ru1 N6 C37 -2.2(4) . . . . ?
N7 Ru1 N6 C33 -84.2(4) . . . . ?
N4 Ru1 N6 C33 102.2(4) . . . . ?
N5 Ru1 N6 C33 5.7(3) . . . . ?
N1 Ru1 N6 C33 -178.9(3) . . . . ?
N6 Ru1 N7 C46 -9.0(5) . . . . ?
N5 Ru1 N7 C46 -87.7(4) . . . . ?
N8 Ru1 N7 C46 177.1(5) . . . . ?
N1 Ru1 N7 C46 89.6(4) . . . . ?
N6 Ru1 N7 C50 177.4(4) . . . . ?
N5 Ru1 N7 C50 98.8(4) . . . . ?
N8 Ru1 N7 C50 3.5(3) . . . . ?
N1 Ru1 N7 C50 -84.0(4) . . . . ?
N7 Ru1 N8 C55 178.4(4) . . . . ?
N4 Ru1 N8 C55 -8.4(4) . . . . ?
N5 Ru1 N8 C55 88.6(4) . . . . ?
N1 Ru1 N8 C55 -87.2(4) . . . . ?
N7 Ru1 N8 C51 -0.2(3) . . . . ?
N4 Ru1 N8 C51 173.1(3) . . . . ?
N5 Ru1 N8 C51 -89.9(4) . . . . ?
N1 Ru1 N8 C51 94.3(3) . . . . ?
C2 N1 C1 C11 2.0(7) . . . . ?
Ru1 N1 C1 C11 -175.3(3) . . . . ?
C2 N1 C1 C10 -176.3(4) . . . . ?
Ru1 N1 C1 C10 6.4(5) . . . . ?
C1 N1 C2 C3 -1.7(7) . . . . ?
Ru1 N1 C2 C3 175.2(4) . . . . ?
N1 C2 C3 C4 0.1(8) . . . . ?
C2 C3 C4 C11 1.2(8) . . . . ?
C20 N2 C5 C6 -0.7(6) . . . . ?
C13 N2 C5 C6 -179.3(5) . . . . ?
C20 N2 C5 C11 178.6(5) . . . . ?
C13 N2 C5 C11 0.0(8) . . . . ?
N2 C5 C6 N3 0.5(5) . . . . ?
C11 C5 C6 N3 -178.8(4) . . . . ?
N2 C5 C6 C12 177.4(4) . . . . ?
C11 C5 C6 C12 -1.9(8) . . . . ?
C20 N3 C6 C5 -0.2(6) . . . . ?
C21 N3 C6 C5 177.6(5) . . . . ?
C20 N3 C6 C12 -176.8(5) . . . . ?
C21 N3 C6 C12 1.0(9) . . . . ?
C12 C7 C8 C9 -1.6(8) . . . . ?
C10 N4 C9 C8 -0.1(7) . . . . ?
Ru1 N4 C9 C8 176.7(4) . . . . ?
C7 C8 C9 N4 2.5(8) . . . . ?
C9 N4 C10 C12 -3.3(7) . . . . ?
Ru1 N4 C10 C12 179.6(3) . . . . ?
C9 N4 C10 C1 174.5(4) . . . . ?
Ru1 N4 C10 C1 -2.7(5) . . . . ?
N1 C1 C10 N4 -2.5(6) . . . . ?
C11 C1 C10 N4 179.2(4) . . . . ?
N1 C1 C10 C12 175.3(4) . . . . ?
C11 C1 C10 C12 -3.0(7) . . . . ?
C3 C4 C11 C1 -0.9(7) . . . . ?
C3 C4 C11 C5 179.2(5) . . . . ?
N1 C1 C11 C4 -0.7(7) . . . . ?
C10 C1 C11 C4 177.5(4) . . . . ?
N1 C1 C11 C5 179.1(4) . . . . ?
C10 C1 C11 C5 -2.7(7) . . . . ?
C6 C5 C11 C4 -175.1(5) . . . . ?
N2 C5 C11 C4 5.8(9) . . . . ?
C6 C5 C11 C1 5.1(7) . . . . ?
N2 C5 C11 C1 -174.1(5) . . . . ?
N4 C10 C12 C7 4.0(7) . . . . ?
C1 C10 C12 C7 -173.6(4) . . . . ?
N4 C10 C12 C6 -176.2(4) . . . . ?
C1 C10 C12 C6 6.1(7) . . . . ?
C8 C7 C12 C10 -1.5(7) . . . . ?
C8 C7 C12 C6 178.8(5) . . . . ?
C5 C6 C12 C10 -3.8(7) . . . . ?
N3 C6 C12 C10 172.3(5) . . . . ?
C5 C6 C12 C7 175.9(5) . . . . ?
N3 C6 C12 C7 -8.0(9) . . . . ?
C20 N2 C13 C14 103.0(5) . . . . ?
C5 N2 C13 C14 -78.5(6) . . . . ?
N2 C13 C14 C19 -32.4(7) . . . . ?
N2 C13 C14 C15 150.9(5) . . . . ?
C19 C14 C15 C16 -0.2(8) . . . . ?
C13 C14 C15 C16 176.6(5) . . . . ?
C14 C15 C16 C17 -0.5(10) . . . . ?
C15 C16 C17 C18 0.5(10) . . . . ?
C16 C17 C18 C19 0.0(10) . . . . ?
C15 C14 C19 C18 0.7(8) . . . . ?
C13 C14 C19 C18 -175.9(5) . . . . ?
C17 C18 C19 C14 -0.7(10) . . . . ?
C5 N2 C20 N3 0.6(6) . . . . ?
C13 N2 C20 N3 179.2(4) . . . . ?
C5 N2 C20 Ag1 -175.5(3) . . . . ?
C13 N2 C20 Ag1 3.1(7) . . . . ?
C6 N3 C20 N2 -0.2(6) . . . . ?
C21 N3 C20 N2 -178.1(4) . . . . ?
C6 N3 C20 Ag1 175.8(4) . . . . ?
C21 N3 C20 Ag1 -2.2(7) . . . . ?
C20 N3 C21 C22 -105.6(6) . . . . ?
C6 N3 C21 C22 76.8(6) . . . . ?
N3 C21 C22 C23 -2.6(8) . . . . ?
N3 C21 C22 C27 178.5(5) . . . . ?
C27 C22 C23 C24 -0.3(9) . . . . ?
C21 C22 C23 C24 -179.1(6) . . . . ?
C22 C23 C24 C25 0.1(11) . . . . ?
C23 C24 C25 C26 -0.9(13) . . . . ?
C24 C25 C26 C27 1.9(14) . . . . ?
C25 C26 C27 C22 -2.1(13) . . . . ?
C23 C22 C27 C26 1.2(10) . . . . ?
C21 C22 C27 C26 -179.9(7) . . . . ?
C32 N5 C28 C29 2.2(8) . . . . ?
Ru1 N5 C28 C29 -177.7(4) . . . . ?
N5 C28 C29 C30 -0.9(9) . . . . ?
C28 C29 C30 C31 -1.0(9) . . . . ?
C28 C29 C30 C38 179.2(6) . . . . ?
C29 C30 C31 C32 1.7(9) . . . . ?
C38 C30 C31 C32 -178.5(6) . . . . ?
C28 N5 C32 C31 -1.4(7) . . . . ?
Ru1 N5 C32 C31 178.5(4) . . . . ?
C28 N5 C32 C33 -178.5(4) . . . . ?
Ru1 N5 C32 C33 1.4(6) . . . . ?
C30 C31 C32 N5 -0.5(9) . . . . ?
C30 C31 C32 C33 176.3(5) . . . . ?
C37 N6 C33 C34 -3.5(7) . . . . ?
Ru1 N6 C33 C34 173.5(4) . . . . ?
C37 N6 C33 C32 176.3(5) . . . . ?
Ru1 N6 C33 C32 -6.7(6) . . . . ?
N5 C32 C33 N6 3.5(6) . . . . ?
C31 C32 C33 N6 -173.5(5) . . . . ?
N5 C32 C33 C34 -176.7(5) . . . . ?
C31 C32 C33 C34 6.3(8) . . . . ?
N6 C33 C34 C35 1.2(8) . . . . ?
C32 C33 C34 C35 -178.6(5) . . . . ?
C33 C34 C35 C36 1.6(9) . . . . ?
C33 C34 C35 C42 -177.5(7) . . . . ?
C34 C35 C36 C37 -2.1(9) . . . . ?
C42 C35 C36 C37 177.1(7) . . . . ?
C33 N6 C37 C36 3.2(8) . . . . ?
Ru1 N6 C37 C36 -173.5(4) . . . . ?
C35 C36 C37 N6 -0.3(9) . . . . ?
C29 C30 C38 C39 -109.4(11) . . . . ?
C31 C30 C38 C39 70.8(12) . . . . ?
C29 C30 C38 C41 113.2(10) . . . . ?
C31 C30 C38 C41 -66.6(11) . . . . ?
C29 C30 C38 C40 1.4(11) . . . . ?
C31 C30 C38 C40 -178.4(7) . . . . ?
C36 C35 C42 C45 173.9(9) . . . . ?
C34 C35 C42 C45 -7.1(13) . . . . ?
C36 C35 C42 C43 -58.3(11) . . . . ?
C34 C35 C42 C43 120.7(9) . . . . ?
C36 C35 C42 C44 54.2(10) . . . . ?
C34 C35 C42 C44 -126.7(8) . . . . ?
C50 N7 C46 C47 2.1(8) . . . . ?
Ru1 N7 C46 C47 -171.4(4) . . . . ?
N7 C46 C47 C48 -0.1(9) . . . . ?
C46 C47 C48 C49 -2.4(8) . . . . ?
C46 C47 C48 C56 178.7(6) . . . . ?
C47 C48 C49 C50 3.0(8) . . . . ?
C56 C48 C49 C50 -178.1(5) . . . . ?
C46 N7 C50 C49 -1.5(7) . . . . ?
Ru1 N7 C50 C49 172.5(4) . . . . ?
C46 N7 C50 C51 179.9(4) . . . . ?
Ru1 N7 C50 C51 -6.0(5) . . . . ?
C48 C49 C50 N7 -1.1(8) . . . . ?
C48 C49 C50 C51 177.3(5) . . . . ?
C55 N8 C51 C52 -2.2(7) . . . . ?
Ru1 N8 C51 C52 176.4(4) . . . . ?
C55 N8 C51 C50 178.5(4) . . . . ?
Ru1 N8 C51 C50 -2.9(5) . . . . ?
N7 C50 C51 N8 5.8(6) . . . . ?
C49 C50 C51 N8 -172.8(5) . . . . ?
N7 C50 C51 C52 -173.5(4) . . . . ?
C49 C50 C51 C52 8.0(8) . . . . ?
N8 C51 C52 C53 1.0(7) . . . . ?
C50 C51 C52 C53 -179.7(5) . . . . ?
C51 C52 C53 C54 0.8(7) . . . . ?
C51 C52 C53 C60 -178.4(5) . . . . ?
C52 C53 C54 C55 -1.4(7) . . . . ?
C60 C53 C54 C55 177.8(5) . . . . ?
C51 N8 C55 C54 1.6(7) . . . . ?
Ru1 N8 C55 C54 -176.9(4) . . . . ?
C53 C54 C55 N8 0.2(8) . . . . ?
C49 C48 C56 C59 40.0(8) . . . . ?
C47 C48 C56 C59 -141.2(6) . . . . ?
C49 C48 C56 C58 -77.2(7) . . . . ?
C47 C48 C56 C58 101.6(7) . . . . ?
C49 C48 C56 C57 161.0(7) . . . . ?
C47 C48 C56 C57 -20.2(10) . . . . ?
C54 C53 C60 C61 -118.4(5) . . . . ?
C52 C53 C60 C61 60.8(6) . . . . ?
C54 C53 C60 C62 123.0(5) . . . . ?
C52 C53 C60 C62 -57.8(6) . . . . ?
C54 C53 C60 C63 1.6(7) . . . . ?
C52 C53 C60 C63 -179.2(5) . . . . ?
C604 O600 C601 C602 -15(3) . . . . ?
O600 C601 C602 C603 -5(3) . . . . ?
C601 C602 C603 C604 22(3) . . . . ?
C601 O600 C604 C603 31(4) . . . . ?
C602 C603 C604 O600 -31(3) . . . . ?
C904 O900 C901 C902 9.7(19) . . . . ?
O900 C901 C902 C903 -25(2) . . . . ?
C901 C902 C903 C904 32(2) . . . . ?
C901 O900 C904 C903 10.6(17) . . . . ?
C902 C903 C904 O900 -25.1(18) . . . . ?
Cl92 C900 Cl91 Cl93 62.6(13) . . . 7_665 ?
Cl93 C900 Cl91 Cl93 -60.7(18) . . . 7_665 ?
Cl93 C900 Cl92 Cl93 81.6(16) . . . 7_665 ?
Cl91 C900 Cl92 Cl93 -47.5(10) . . . 7_665 ?
Cl92 C900 Cl93 C900 -79.6(15) . . . 7_665 ?
Cl91 C900 Cl93 C900 46.1(14) . . . 7_665 ?
Cl92 C900 Cl93 Cl91 -1(2) . . . 7_665 ?
Cl91 C900 Cl93 Cl91 124.7(15) . . . 7_665 ?
Cl92 C900 Cl93 Cl92 -138.1(9) . . . 7_665 ?
Cl91 C900 Cl93 Cl92 -12.4(17) . . . 7_665 ?
Cl92 C900 Cl93 Cl93 -79.6(15) . . . 7_665 ?
Cl91 C900 Cl93 Cl93 46.1(14) . . . 7_665 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.097
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.123

#===END OF ALL DATA

_database_code_depnum_ccdc_archive 'CCDC 796734'
