# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Murray Baker'
_publ_contact_author_email       MVB@CYLLENE.UWA.EDU.AU

_publ_section_title              
;
A new binding geometry for an ortho-xylyl-linked
bis(NHC)cyclophane: a ruthenium(II) complex with a chelating (?1-NHC)2:
?6-arene ligand
;
loop_
_publ_author_name
'Murray Baker'
'David Brown'
'Rosenani A. Haque'
'Brian W. Skelton'
'Allan H. White'

# Attachment 'Baker_combined_cifs.cif'

data_rh494
_database_code_depnum_ccdc_archive 'CCDC 729839'

_audit_creation_date             2009-04-28T14:17:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C22 H20 Cl1 N4 Ru, F6 P'
_chemical_formula_sum            'C22 H20 Cl F6 N4 P Ru'
_chemical_formula_weight         621.91

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P_1_21/c_1
_symmetry_space_group_name_Hall  -p_2ybc
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.9815(6)
_cell_length_b                   13.6028(8)
_cell_length_c                   15.4744(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.0160(10)
_cell_angle_gamma                90
_cell_volume                     2302.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      28.94

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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240
_exptl_special_details           
;
?
;

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

_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS; Sheldrick, 1996
;
_exptl_absorpt_correction_T_min  .80
_exptl_absorpt_correction_T_max  .89

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

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_standards_number         0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  .019
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_number            17962
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_full        27.75
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.94
_reflns_number_total             5735
_reflns_number_gt                5150
_reflns_threshold_expression     I>2\s(I)

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

_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_structure_solution    xtal
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    OrtepII
_computing_publication_material  WinGX

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0336P)^2^+2.3346P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5735
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0715
_refine_ls_wR_factor_gt          0.0689
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.076

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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
Ru Ru 0.767725(14) 0.638556(12) 0.485189(10) 0.01849(5) Uani 1 1 d . . .
Cl Cl 0.97293(4) 0.67187(4) 0.44533(3) 0.02458(11) Uani 1 1 d . . .
C11 C 0.87902(19) 0.95902(16) 0.56039(14) 0.0238(4) Uani 1 1 d . . .
C12 C 0.93327(19) 0.91168(16) 0.63465(14) 0.0248(4) Uani 1 1 d . . .
C13 C 0.9609(2) 0.96663(18) 0.71056(15) 0.0320(5) Uani 1 1 d . . .
H13 H 0.9999 0.9356 0.7606 0.038 Uiso 1 1 calc R . .
C14 C 0.9317(2) 1.06592(19) 0.71340(16) 0.0371(6) Uani 1 1 d . . .
H14 H 0.95 1.1021 0.7654 0.045 Uiso 1 1 calc R . .
C15 C 0.8762(2) 1.11201(18) 0.64102(17) 0.0358(6) Uani 1 1 d . . .
H15 H 0.8549 1.1796 0.6434 0.043 Uiso 1 1 calc R . .
C16 C 0.8516(2) 1.05934(17) 0.56440(16) 0.0296(5) Uani 1 1 d . . .
H16 H 0.8156 1.0919 0.5142 0.035 Uiso 1 1 calc R . .
C1 C 0.85205(18) 0.90677(16) 0.47397(13) 0.0224(4) Uani 1 1 d . . .
H1A H 0.8663 0.9529 0.4264 0.027 Uiso 1 1 calc R . .
H1B H 0.9094 0.851 0.4708 0.027 Uiso 1 1 calc R . .
N21 N 0.72546(16) 0.86962(12) 0.46130(11) 0.0206(3) Uani 1 1 d . . .
C22 C 0.69179(18) 0.77424(15) 0.46519(12) 0.0188(4) Uani 1 1 d . . .
N23 N 0.56679(15) 0.77653(13) 0.45217(11) 0.0221(3) Uani 1 1 d . . .
C24 C 0.5247(2) 0.87151(16) 0.43836(15) 0.0274(4) Uani 1 1 d . . .
H24 H 0.442 0.8916 0.4271 0.033 Uiso 1 1 calc R . .
C25 C 0.6237(2) 0.92971(17) 0.44405(14) 0.0268(4) Uani 1 1 d . . .
H25 H 0.6242 0.9991 0.4375 0.032 Uiso 1 1 calc R . .
C2 C 0.49377(19) 0.68694(16) 0.45756(14) 0.0251(4) Uani 1 1 d . . .
H2A H 0.4329 0.6817 0.4067 0.03 Uiso 1 1 calc R . .
H2B H 0.45 0.6874 0.5108 0.03 Uiso 1 1 calc R . .
C31 C 0.6329(2) 0.55474(16) 0.53812(14) 0.0264(4) Uani 1 1 d . . .
C32 C 0.58294(19) 0.60187(16) 0.45938(13) 0.0226(4) Uani 1 1 d . . .
C33 C 0.63288(19) 0.57756(16) 0.37870(13) 0.0251(4) Uani 1 1 d . . .
H33 H 0.5954 0.6025 0.3255 0.03 Uiso 1 1 calc R . .
C34 C 0.7349(2) 0.51811(17) 0.37864(15) 0.0293(5) Uani 1 1 d . . .
H34 H 0.7724 0.5083 0.3262 0.035 Uiso 1 1 calc R . .
C35 C 0.7850(2) 0.47088(17) 0.45696(17) 0.0320(5) Uani 1 1 d . . .
H35 H 0.8552 0.4302 0.4561 0.038 Uiso 1 1 calc R . .
C36 C 0.7309(2) 0.48470(17) 0.53354(16) 0.0312(5) Uani 1 1 d . . .
H36 H 0.7586 0.4478 0.5835 0.037 Uiso 1 1 calc R . .
C3 C 0.6014(2) 0.58691(19) 0.62726(14) 0.0322(5) Uani 1 1 d . . .
H3A H 0.5226 0.6228 0.623 0.039 Uiso 1 1 calc R . .
H3B H 0.5946 0.5292 0.6655 0.039 Uiso 1 1 calc R . .
N41 N 0.70128(17) 0.65150(14) 0.66177(11) 0.0260(4) Uani 1 1 d . . .
C42 C 0.78727(18) 0.68512(15) 0.61053(13) 0.0215(4) Uani 1 1 d . . .
N43 N 0.85972(16) 0.74404(13) 0.66308(11) 0.0224(4) Uani 1 1 d . . .
C44 C 0.8200(2) 0.74602(17) 0.74614(13) 0.0289(5) Uani 1 1 d . . .
H44 H 0.8563 0.7817 0.7945 0.035 Uiso 1 1 calc R . .
C45 C 0.7209(2) 0.68808(18) 0.74509(14) 0.0313(5) Uani 1 1 d . . .
H45 H 0.6736 0.6749 0.7923 0.038 Uiso 1 1 calc R . .
C4 C 0.96374(19) 0.80312(16) 0.63771(14) 0.0240(4) Uani 1 1 d . . .
H4A H 0.9854 0.7815 0.5799 0.029 Uiso 1 1 calc R . .
H4B H 1.0355 0.792 0.6799 0.029 Uiso 1 1 calc R . .
P P 0.33696(6) 0.81146(5) 0.69765(4) 0.02902(13) Uani 1 1 d . . .
F1 F 0.43602(18) 0.74482(15) 0.75137(13) 0.0658(5) Uani 1 1 d . . .
F2 F 0.2605(2) 0.81680(19) 0.77983(13) 0.0776(7) Uani 1 1 d . . .
F3 F 0.23863(16) 0.88032(14) 0.64572(12) 0.0563(5) Uani 1 1 d . . .
F4 F 0.4131(2) 0.80969(19) 0.61618(14) 0.0868(8) Uani 1 1 d . . .
F5 F 0.2632(2) 0.71767(15) 0.66595(17) 0.0925(8) Uani 1 1 d . . .
F6 F 0.40926(18) 0.90696(14) 0.73119(14) 0.0661(5) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru 0.02068(9) 0.01663(9) 0.01769(8) 0.00034(6) -0.00099(6) -0.00187(6)
Cl 0.0216(2) 0.0262(3) 0.0260(2) 0.00063(19) 0.00206(17) 0.00129(19)
C11 0.0222(10) 0.0218(10) 0.0280(10) -0.0026(8) 0.0060(8) -0.0052(8)
C12 0.0239(10) 0.0234(11) 0.0276(10) -0.0033(8) 0.0041(8) -0.0085(8)
C13 0.0364(12) 0.0328(13) 0.0269(11) -0.0037(9) 0.0033(9) -0.0126(10)
C14 0.0492(15) 0.0308(13) 0.0332(12) -0.0130(10) 0.0144(11) -0.0175(11)
C15 0.0434(14) 0.0216(11) 0.0448(14) -0.0082(10) 0.0178(11) -0.0074(10)
C16 0.0310(11) 0.0226(11) 0.0362(12) -0.0011(9) 0.0093(9) -0.0042(9)
C1 0.0224(9) 0.0216(10) 0.0235(10) 0.0017(8) 0.0035(7) -0.0022(8)
N21 0.0223(8) 0.0195(9) 0.0200(8) 0.0007(6) 0.0021(6) -0.0009(6)
C22 0.0223(9) 0.0202(10) 0.0138(8) -0.0003(7) 0.0018(7) -0.0010(7)
N23 0.0209(8) 0.0226(9) 0.0227(8) -0.0003(7) 0.0022(6) -0.0009(7)
C24 0.0260(10) 0.0261(11) 0.0301(11) 0.0002(9) 0.0020(8) 0.0051(8)
C25 0.0302(11) 0.0205(10) 0.0298(11) 0.0011(8) 0.0023(8) 0.0041(8)
C2 0.0221(10) 0.0266(11) 0.0264(10) -0.0008(8) 0.0017(8) -0.0046(8)
C31 0.0295(11) 0.0222(11) 0.0268(10) 0.0028(8) -0.0019(8) -0.0112(8)
C32 0.0228(10) 0.0210(10) 0.0236(10) -0.0018(8) -0.0007(7) -0.0061(8)
C33 0.0258(10) 0.0267(11) 0.0219(9) -0.0035(8) -0.0034(8) -0.0059(8)
C34 0.0309(11) 0.0260(11) 0.0304(11) -0.0101(9) 0.0004(9) -0.0035(9)
C35 0.0313(12) 0.0182(11) 0.0449(13) -0.0048(9) -0.0063(10) -0.0004(9)
C36 0.0355(12) 0.0201(11) 0.0359(12) 0.0069(9) -0.0093(9) -0.0086(9)
C3 0.0358(12) 0.0376(13) 0.0228(10) 0.0036(9) 0.0008(9) -0.0175(10)
N41 0.0297(9) 0.0285(10) 0.0194(8) 0.0024(7) 0.0004(7) -0.0090(7)
C42 0.0241(10) 0.0195(10) 0.0202(9) 0.0035(8) -0.0008(7) -0.0022(8)
N43 0.0255(9) 0.0216(9) 0.0194(8) 0.0003(7) -0.0017(6) -0.0036(7)
C44 0.0369(12) 0.0314(12) 0.0177(9) -0.0011(8) -0.0017(8) -0.0051(9)
C45 0.0393(12) 0.0373(13) 0.0174(10) 0.0020(9) 0.0029(8) -0.0066(10)
C4 0.0224(10) 0.0252(11) 0.0239(10) -0.0005(8) -0.0009(7) -0.0051(8)
P 0.0311(3) 0.0304(3) 0.0250(3) -0.0011(2) -0.0009(2) -0.0014(2)
F1 0.0588(11) 0.0666(13) 0.0698(12) 0.0092(10) -0.0075(9) 0.0296(10)
F2 0.0770(14) 0.1014(18) 0.0599(12) 0.0313(12) 0.0362(11) 0.0262(13)
F3 0.0445(9) 0.0580(11) 0.0627(11) 0.0266(9) -0.0156(8) -0.0031(8)
F4 0.1138(19) 0.0978(18) 0.0559(12) -0.0012(12) 0.0486(13) 0.0223(15)
F5 0.120(2) 0.0424(12) 0.1059(18) 0.0034(12) -0.0442(15) -0.0303(12)
F6 0.0626(12) 0.0500(11) 0.0807(13) -0.0176(10) -0.0222(10) -0.0122(9)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
Ru C42 2.034(2) . ?
Ru C22 2.038(2) . ?
Ru C31 2.091(2) . ?
Ru C32 2.094(2) . ?
Ru C36 2.271(2) . ?
Ru C33 2.274(2) . ?
Ru C34 2.330(2) . ?
Ru C35 2.333(2) . ?
Ru Cl 2.4304(5) . ?
C11 C16 1.400(3) . ?
C11 C12 1.404(3) . ?
C11 C1 1.521(3) . ?
C12 C13 1.403(3) . ?
C12 C4 1.514(3) . ?
C13 C14 1.390(4) . ?
C13 H13 0.95 . ?
C14 C15 1.378(4) . ?
C14 H14 0.95 . ?
C15 C16 1.391(3) . ?
C15 H15 0.95 . ?
C16 H16 0.95 . ?
C1 N21 1.476(3) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
N21 C22 1.352(3) . ?
N21 C25 1.392(3) . ?
C22 N23 1.370(3) . ?
N23 C24 1.382(3) . ?
N23 C2 1.465(3) . ?
C24 C25 1.341(3) . ?
C24 H24 0.95 . ?
C25 H25 0.95 . ?
C2 C32 1.515(3) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C31 C32 1.442(3) . ?
C31 C36 1.444(3) . ?
C31 C3 1.516(3) . ?
C32 C33 1.445(3) . ?
C33 C34 1.382(3) . ?
C33 H33 0.95 . ?
C34 C35 1.438(3) . ?
C34 H34 0.95 . ?
C35 C36 1.384(4) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C3 N41 1.469(3) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
N41 C42 1.364(3) . ?
N41 C45 1.381(3) . ?
C42 N43 1.350(3) . ?
N43 C44 1.393(3) . ?
N43 C4 1.478(3) . ?
C44 C45 1.343(3) . ?
C44 H44 0.95 . ?
C45 H45 0.95 . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
P F5 1.567(2) . ?
P F4 1.5730(19) . ?
P F6 1.5860(19) . ?
P F2 1.5859(19) . ?
P F3 1.5928(17) . ?
P F1 1.5931(18) . ?

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
C42 Ru C22 82.56(8) . . ?
C42 Ru C31 79.37(8) . . ?
C22 Ru C31 105.01(9) . . ?
C42 Ru C32 106.01(8) . . ?
C22 Ru C32 79.05(8) . . ?
C31 Ru C32 40.32(8) . . ?
C42 Ru C36 88.84(8) . . ?
C22 Ru C36 143.38(8) . . ?
C31 Ru C36 38.38(9) . . ?
C32 Ru C36 69.26(8) . . ?
C42 Ru C33 144.34(8) . . ?
C22 Ru C33 89.34(8) . . ?
C31 Ru C33 69.30(8) . . ?
C32 Ru C33 38.36(8) . . ?
C36 Ru C33 77.24(8) . . ?
C42 Ru C34 152.96(8) . . ?
C22 Ru C34 119.57(8) . . ?
C31 Ru C34 79.79(8) . . ?
C32 Ru C34 67.05(8) . . ?
C36 Ru C34 64.15(9) . . ?
C33 Ru C34 34.91(8) . . ?
C42 Ru C35 118.65(8) . . ?
C22 Ru C35 153.63(8) . . ?
C31 Ru C35 67.19(9) . . ?
C32 Ru C35 79.90(8) . . ?
C36 Ru C35 34.95(9) . . ?
C33 Ru C35 64.29(8) . . ?
C34 Ru C35 35.92(8) . . ?
C42 Ru Cl 99.27(6) . . ?
C22 Ru Cl 99.71(6) . . ?
C31 Ru Cl 154.79(7) . . ?
C32 Ru Cl 154.24(6) . . ?
C36 Ru Cl 116.81(6) . . ?
C33 Ru Cl 116.34(6) . . ?
C34 Ru Cl 92.35(6) . . ?
C35 Ru Cl 92.43(6) . . ?
C16 C11 C12 119.2(2) . . ?
C16 C11 C1 117.9(2) . . ?
C12 C11 C1 122.80(19) . . ?
C13 C12 C11 119.1(2) . . ?
C13 C12 C4 117.5(2) . . ?
C11 C12 C4 123.36(19) . . ?
C14 C13 C12 120.7(2) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 119.8(2) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 120.9(2) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
N21 C1 C11 112.68(16) . . ?
N21 C1 H1A 109.1 . . ?
C11 C1 H1A 109.1 . . ?
N21 C1 H1B 109.1 . . ?
C11 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
C22 N21 C25 110.73(17) . . ?
C22 N21 C1 125.51(17) . . ?
C25 N21 C1 123.76(18) . . ?
N21 C22 N23 104.24(17) . . ?
N21 C22 Ru 140.01(15) . . ?
N23 C22 Ru 115.74(14) . . ?
C22 N23 C24 111.17(17) . . ?
C22 N23 C2 121.26(17) . . ?
C24 N23 C2 127.51(18) . . ?
C25 C24 N23 106.46(19) . . ?
C25 C24 H24 126.8 . . ?
N23 C24 H24 126.8 . . ?
C24 C25 N21 107.38(19) . . ?
C24 C25 H25 126.3 . . ?
N21 C25 H25 126.3 . . ?
N23 C2 C32 106.28(16) . . ?
N23 C2 H2A 110.5 . . ?
C32 C2 H2A 110.5 . . ?
N23 C2 H2B 110.5 . . ?
C32 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
C32 C31 C36 118.8(2) . . ?
C32 C31 C3 122.7(2) . . ?
C36 C31 C3 117.8(2) . . ?
C32 C31 Ru 69.94(12) . . ?
C36 C31 Ru 77.55(13) . . ?
C3 C31 Ru 115.15(14) . . ?
C31 C32 C33 118.9(2) . . ?
C31 C32 C2 123.58(19) . . ?
C33 C32 C2 116.89(18) . . ?
C31 C32 Ru 69.74(12) . . ?
C33 C32 Ru 77.57(12) . . ?
C2 C32 Ru 115.83(14) . . ?
C34 C33 C32 120.2(2) . . ?
C34 C33 Ru 74.77(12) . . ?
C32 C33 Ru 64.07(11) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
Ru C33 H33 134.6 . . ?
C33 C34 C35 120.8(2) . . ?
C33 C34 Ru 70.32(12) . . ?
C35 C34 Ru 72.16(12) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
Ru C34 H34 130.6 . . ?
C36 C35 C34 120.0(2) . . ?
C36 C35 Ru 70.05(13) . . ?
C34 C35 Ru 71.92(13) . . ?
C36 C35 H35 120 . . ?
C34 C35 H35 120 . . ?
Ru C35 H35 130.6 . . ?
C35 C36 C31 120.6(2) . . ?
C35 C36 Ru 75.00(13) . . ?
C31 C36 Ru 64.07(12) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
Ru C36 H36 134.6 . . ?
N41 C3 C31 106.29(17) . . ?
N41 C3 H3A 110.5 . . ?
C31 C3 H3A 110.5 . . ?
N41 C3 H3B 110.5 . . ?
C31 C3 H3B 110.5 . . ?
H3A C3 H3B 108.7 . . ?
C42 N41 C45 111.27(18) . . ?
C42 N41 C3 121.47(18) . . ?
C45 N41 C3 127.24(19) . . ?
N43 C42 N41 104.49(17) . . ?
N43 C42 Ru 140.05(15) . . ?
N41 C42 Ru 115.42(14) . . ?
C42 N43 C44 110.58(18) . . ?
C42 N43 C4 126.25(17) . . ?
C44 N43 C4 123.11(17) . . ?
C45 C44 N43 107.24(19) . . ?
C45 C44 H44 126.4 . . ?
N43 C44 H44 126.4 . . ?
C44 C45 N41 106.41(19) . . ?
C44 C45 H45 126.8 . . ?
N41 C45 H45 126.8 . . ?
N43 C4 C12 111.41(17) . . ?
N43 C4 H4A 109.3 . . ?
C12 C4 H4A 109.3 . . ?
N43 C4 H4B 109.3 . . ?
C12 C4 H4B 109.3 . . ?
H4A C4 H4B 108 . . ?
F5 P F4 91.91(15) . . ?
F5 P F6 178.66(15) . . ?
F4 P F6 89.36(14) . . ?
F5 P F2 89.57(16) . . ?
F4 P F2 178.25(15) . . ?
F6 P F2 89.15(13) . . ?
F5 P F3 90.67(11) . . ?
F4 P F3 89.39(12) . . ?
F6 P F3 88.93(10) . . ?
F2 P F3 89.67(11) . . ?
F5 P F1 90.63(12) . . ?
F4 P F1 91.30(13) . . ?
F6 P F1 89.76(11) . . ?
F2 P F1 89.60(11) . . ?
F3 P F1 178.51(12) . . ?

#===END

data_rh216
_database_code_depnum_ccdc_archive 'CCDC 730740'

_audit_creation_date             2009-05-06T09:17:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
;
?
;
_chemical_formula_sum            'C56 H49 Ag Cl5 P3'
_chemical_formula_moiety         'C54 H45 Ag Cl1 P3, 2(C H2 Cl2)'
_chemical_formula_weight         1099.98

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P_1_21/n_1
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                   11.1040(9)
_cell_length_b                   22.759(2)
_cell_length_c                   20.404(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.486(2)
_cell_angle_gamma                90
_cell_volume                     5146.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9551
_cell_measurement_theta_min      2.14
_cell_measurement_theta_max      35.4

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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.24
_exptl_crystal_density_diffrn    1.42
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2248
_exptl_special_details           
;
Bruker SMART CCD diffractometer
;

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

_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_T_max  0.829

_exptl_absorpt_process_details   
;
SADABS; Sheldrick, 1996
;

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

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  .047
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_number            105264
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         37.57
_diffrn_reflns_theta_full        37.57
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_reflns_number_total             26910
_reflns_number_gt                18011
_reflns_threshold_expression     I>2\s(I)

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

_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_structure_solution    xtal
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0483P)^2^+3.5121P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         26910
_refine_ls_number_parameters     586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1136
_refine_ls_wR_factor_gt          0.0942
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.449
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.104

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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'
Cl Cl 0.1484 0.1585 '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'

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
Ag1 Ag 0.614369(11) 0.232838(5) 0.030052(6) 0.01769(3) Uani 1 1 d . . .
Cl1 Cl 0.71719(4) 0.30926(2) 0.11015(2) 0.02682(9) Uani 1 1 d . . .
P1 P 0.53903(4) 0.308346(19) -0.05194(2) 0.01743(7) Uani 1 1 d . . .
C111 C 0.44345(16) 0.28169(8) -0.12120(8) 0.0221(3) Uani 1 1 d . . .
C112 C 0.4710(2) 0.22722(9) -0.14685(10) 0.0335(4) Uani 1 1 d . . .
H112 H 0.5359 0.205 -0.1271 0.04 Uiso 1 1 calc R . .
C113 C 0.4046(3) 0.20482(12) -0.20109(12) 0.0444(6) Uani 1 1 d . . .
H113 H 0.4252 0.1677 -0.2186 0.053 Uiso 1 1 calc R . .
C114 C 0.3090(2) 0.23615(13) -0.22954(10) 0.0442(6) Uani 1 1 d . . .
H114 H 0.2632 0.2207 -0.2665 0.053 Uiso 1 1 calc R . .
C115 C 0.2802(2) 0.29006(13) -0.20407(11) 0.0422(5) Uani 1 1 d . . .
H115 H 0.2136 0.3115 -0.2233 0.051 Uiso 1 1 calc R . .
C116 C 0.34762(18) 0.31348(10) -0.15041(9) 0.0312(4) Uani 1 1 d . . .
H116 H 0.3281 0.3511 -0.1338 0.037 Uiso 1 1 calc R . .
C121 C 0.44706(15) 0.36276(7) -0.01282(8) 0.0200(3) Uani 1 1 d . . .
C122 C 0.38756(16) 0.34506(8) 0.04186(9) 0.0232(3) Uani 1 1 d . . .
H122 H 0.3977 0.306 0.0577 0.028 Uiso 1 1 calc R . .
C123 C 0.31361(18) 0.38358(9) 0.07358(10) 0.0310(4) Uani 1 1 d . . .
H123 H 0.2728 0.3707 0.1106 0.037 Uiso 1 1 calc R . .
C124 C 0.29948(19) 0.44046(10) 0.05137(12) 0.0351(4) Uani 1 1 d . . .
H124 H 0.2487 0.4669 0.073 0.042 Uiso 1 1 calc R . .
C125 C 0.3595(2) 0.45915(9) -0.00263(13) 0.0378(5) Uani 1 1 d . . .
H125 H 0.3502 0.4985 -0.0177 0.045 Uiso 1 1 calc R . .
C126 C 0.43338(19) 0.42055(8) -0.03468(11) 0.0303(4) Uani 1 1 d . . .
H126 H 0.4745 0.4336 -0.0715 0.036 Uiso 1 1 calc R . .
C131 C 0.65010(15) 0.35341(7) -0.09120(8) 0.0198(3) Uani 1 1 d . . .
C132 C 0.64992(18) 0.36061(9) -0.15914(9) 0.0277(4) Uani 1 1 d . . .
H132 H 0.592 0.3405 -0.187 0.033 Uiso 1 1 calc R . .
C133 C 0.7345(2) 0.39718(10) -0.18616(10) 0.0341(4) Uani 1 1 d . . .
H133 H 0.734 0.402 -0.2324 0.041 Uiso 1 1 calc R . .
C134 C 0.81903(19) 0.42641(9) -0.14580(11) 0.0322(4) Uani 1 1 d . . .
H134 H 0.8753 0.4521 -0.1642 0.039 Uiso 1 1 calc R . .
C135 C 0.82180(18) 0.41819(9) -0.07848(10) 0.0299(4) Uani 1 1 d . . .
H135 H 0.8812 0.4376 -0.0509 0.036 Uiso 1 1 calc R . .
C136 C 0.73808(17) 0.38167(8) -0.05102(9) 0.0255(3) Uani 1 1 d . . .
H136 H 0.7408 0.376 -0.0048 0.031 Uiso 1 1 calc R . .
P2 P 0.46704(4) 0.174259(19) 0.09049(2) 0.01755(7) Uani 1 1 d . . .
C211 C 0.53319(15) 0.11681(7) 0.14386(8) 0.0203(3) Uani 1 1 d . . .
C212 C 0.61031(17) 0.07588(8) 0.11732(9) 0.0270(3) Uani 1 1 d . . .
H212 H 0.6237 0.0771 0.0718 0.032 Uiso 1 1 calc R . .
C213 C 0.66751(19) 0.03354(10) 0.15685(11) 0.0328(4) Uani 1 1 d . . .
H213 H 0.719 0.0056 0.1381 0.039 Uiso 1 1 calc R . .
C214 C 0.65015(19) 0.03161(10) 0.22318(11) 0.0338(4) Uani 1 1 d . . .
H214 H 0.6902 0.0027 0.2502 0.041 Uiso 1 1 calc R . .
C215 C 0.5746(2) 0.07168(10) 0.25012(10) 0.0354(5) Uani 1 1 d . . .
H215 H 0.5628 0.0704 0.2958 0.042 Uiso 1 1 calc R . .
C216 C 0.51510(18) 0.11414(9) 0.21085(9) 0.0280(4) Uani 1 1 d . . .
H216 H 0.4622 0.1413 0.2298 0.034 Uiso 1 1 calc R . .
C221 C 0.35878(15) 0.13596(7) 0.03467(8) 0.0200(3) Uani 1 1 d . . .
C222 C 0.33164(18) 0.07655(8) 0.03959(10) 0.0283(4) Uani 1 1 d . . .
H222 H 0.3684 0.0537 0.0743 0.034 Uiso 1 1 calc R . .
C223 C 0.2506(2) 0.05050(10) -0.00632(12) 0.0361(5) Uani 1 1 d . . .
H223 H 0.2337 0.0097 -0.0033 0.043 Uiso 1 1 calc R . .
C224 C 0.19469(19) 0.08325(10) -0.05612(11) 0.0337(4) Uani 1 1 d . . .
H224 H 0.1386 0.0652 -0.0869 0.04 Uiso 1 1 calc R . .
C225 C 0.22039(19) 0.14251(10) -0.06120(10) 0.0329(4) Uani 1 1 d . . .
H225 H 0.1818 0.1653 -0.0954 0.039 Uiso 1 1 calc R . .
C226 C 0.30264(18) 0.16861(9) -0.01626(9) 0.0277(4) Uani 1 1 d . . .
H226 H 0.3209 0.2092 -0.0203 0.033 Uiso 1 1 calc R . .
C231 C 0.37392(15) 0.21529(7) 0.14523(8) 0.0196(3) Uani 1 1 d . . .
C232 C 0.25013(16) 0.20601(9) 0.14898(9) 0.0255(3) Uani 1 1 d . . .
H232 H 0.2101 0.1771 0.1221 0.031 Uiso 1 1 calc R . .
C233 C 0.18541(19) 0.23914(10) 0.19218(10) 0.0321(4) Uani 1 1 d . . .
H233 H 0.1011 0.2331 0.1942 0.038 Uiso 1 1 calc R . .
C234 C 0.2437(2) 0.28085(10) 0.23221(10) 0.0321(4) Uani 1 1 d . . .
H234 H 0.1993 0.3031 0.2619 0.039 Uiso 1 1 calc R . .
C235 C 0.3663(2) 0.29018(9) 0.22899(9) 0.0308(4) Uani 1 1 d . . .
H235 H 0.4062 0.3185 0.2568 0.037 Uiso 1 1 calc R . .
C236 C 0.43133(18) 0.25807(8) 0.18494(9) 0.0250(3) Uani 1 1 d . . .
H236 H 0.5151 0.2653 0.1819 0.03 Uiso 1 1 calc R . .
P3 P 0.79265(4) 0.178148(19) -0.00492(2) 0.01707(7) Uani 1 1 d . . .
C311 C 0.90818(15) 0.22756(8) -0.03218(9) 0.0222(3) Uani 1 1 d . . .
C312 C 0.8990(2) 0.25092(9) -0.09556(11) 0.0329(4) Uani 1 1 d . . .
H312 H 0.8358 0.2385 -0.1259 0.039 Uiso 1 1 calc R . .
C313 C 0.9822(3) 0.29228(11) -0.11436(14) 0.0495(7) Uani 1 1 d . . .
H313 H 0.9773 0.3071 -0.1579 0.059 Uiso 1 1 calc R . .
C314 C 1.0720(3) 0.31188(11) -0.06984(17) 0.0551(8) Uani 1 1 d . . .
H314 H 1.1279 0.3407 -0.0826 0.066 Uiso 1 1 calc R . .
C315 C 1.0807(2) 0.28978(12) -0.00715(17) 0.0507(7) Uani 1 1 d . . .
H315 H 1.1427 0.3033 0.0233 0.061 Uiso 1 1 calc R . .
C316 C 0.99924(19) 0.24766(10) 0.01199(12) 0.0347(4) Uani 1 1 d . . .
H316 H 1.0058 0.2325 0.0555 0.042 Uiso 1 1 calc R . .
C321 C 0.87379(15) 0.13557(8) 0.05954(8) 0.0206(3) Uani 1 1 d . . .
C322 C 0.86760(18) 0.15461(9) 0.12423(9) 0.0288(4) Uani 1 1 d . . .
H322 H 0.8207 0.1881 0.1337 0.035 Uiso 1 1 calc R . .
C323 C 0.9302(2) 0.12450(11) 0.17473(10) 0.0363(5) Uani 1 1 d . . .
H323 H 0.9262 0.1377 0.2187 0.044 Uiso 1 1 calc R . .
C324 C 0.9983(2) 0.07538(10) 0.16167(10) 0.0350(4) Uani 1 1 d . . .
H324 H 1.0405 0.0548 0.1965 0.042 Uiso 1 1 calc R . .
C325 C 1.0044(2) 0.05645(9) 0.09757(10) 0.0334(4) Uani 1 1 d . . .
H325 H 1.0509 0.0227 0.0884 0.04 Uiso 1 1 calc R . .
C326 C 0.94297(18) 0.08643(8) 0.04653(9) 0.0267(3) Uani 1 1 d . . .
H326 H 0.9482 0.0733 0.0026 0.032 Uiso 1 1 calc R . .
C331 C 0.76425(16) 0.12643(7) -0.07254(8) 0.0205(3) Uani 1 1 d . . .
C332 C 0.85059(19) 0.11010(8) -0.11598(9) 0.0263(3) Uani 1 1 d . . .
H332 H 0.9294 0.1264 -0.1112 0.032 Uiso 1 1 calc R . .
C333 C 0.8222(2) 0.07022(9) -0.16616(9) 0.0358(5) Uani 1 1 d . . .
H333 H 0.8816 0.0592 -0.1954 0.043 Uiso 1 1 calc R . .
C334 C 0.7073(3) 0.04652(9) -0.17348(10) 0.0402(5) Uani 1 1 d . . .
H334 H 0.6881 0.0193 -0.2078 0.048 Uiso 1 1 calc R . .
C335 C 0.6203(2) 0.06238(9) -0.13097(11) 0.0379(5) Uani 1 1 d . . .
H335 H 0.5416 0.046 -0.136 0.045 Uiso 1 1 calc R . .
C336 C 0.64856(19) 0.10243(8) -0.08083(9) 0.0275(4) Uani 1 1 d . . .
H336 H 0.5886 0.1135 -0.052 0.033 Uiso 1 1 calc R . .
Cl11 Cl 0.63245(6) 0.40013(3) 0.26314(3) 0.04831(15) Uani 1 1 d . . .
Cl12 Cl 0.50980(10) 0.48948(3) 0.18269(3) 0.0660(2) Uani 1 1 d . . .
C1 C 0.5817(3) 0.42167(12) 0.18302(12) 0.0486(6) Uani 1 1 d . . .
H1A H 0.6514 0.4238 0.1551 0.058 Uiso 1 1 calc R . .
H1B H 0.5251 0.3917 0.1641 0.058 Uiso 1 1 calc R . .
Cl21 Cl 1.05207(6) 0.40911(3) 0.18187(3) 0.04875(15) Uani 1 1 d . . .
Cl22 Cl 0.88902(7) 0.47403(3) 0.09212(4) 0.05486(17) Uani 1 1 d . . .
C2 C 0.9638(2) 0.40659(11) 0.10701(13) 0.0432(5) Uani 1 1 d . . .
H2A H 1.0162 0.398 0.0706 0.052 Uiso 1 1 calc R . .
H2B H 0.9036 0.3746 0.1087 0.052 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.01841(5) 0.01779(5) 0.01689(5) 0.00041(4) 0.00133(3) 0.00093(4)
Cl1 0.0353(2) 0.0257(2) 0.01877(16) -0.00327(14) -0.00385(15) -0.00486(16)
P1 0.02015(18) 0.01703(17) 0.01496(16) 0.00087(13) -0.00012(13) 0.00106(14)
C111 0.0229(7) 0.0267(8) 0.0164(6) 0.0008(6) 0.0000(5) -0.0028(6)
C112 0.0420(11) 0.0294(10) 0.0282(9) -0.0063(7) -0.0057(8) 0.0002(8)
C113 0.0591(16) 0.0407(13) 0.0333(11) -0.0151(9) 0.0017(10) -0.0096(11)
C114 0.0429(12) 0.0684(17) 0.0208(8) -0.0064(10) -0.0026(8) -0.0228(12)
C115 0.0311(11) 0.0668(16) 0.0272(9) 0.0007(10) -0.0103(8) -0.0037(10)
C116 0.0262(9) 0.0428(11) 0.0238(8) -0.0003(8) -0.0045(7) 0.0026(8)
C121 0.0195(7) 0.0192(7) 0.0211(7) -0.0004(5) -0.0008(5) 0.0010(5)
C122 0.0246(8) 0.0224(8) 0.0227(7) -0.0010(6) 0.0030(6) 0.0020(6)
C123 0.0281(9) 0.0346(10) 0.0309(9) -0.0066(8) 0.0066(7) 0.0040(8)
C124 0.0281(9) 0.0300(10) 0.0473(12) -0.0129(9) 0.0033(8) 0.0067(8)
C125 0.0362(11) 0.0201(9) 0.0572(14) 0.0000(9) 0.0041(10) 0.0075(8)
C126 0.0321(10) 0.0219(8) 0.0372(10) 0.0057(7) 0.0049(8) 0.0052(7)
C131 0.0213(7) 0.0196(7) 0.0186(6) 0.0020(5) 0.0018(5) 0.0015(6)
C132 0.0282(9) 0.0348(10) 0.0201(7) 0.0036(7) 0.0011(6) -0.0037(7)
C133 0.0357(10) 0.0425(12) 0.0249(8) 0.0082(8) 0.0077(8) -0.0013(9)
C134 0.0327(10) 0.0279(9) 0.0374(10) 0.0048(8) 0.0124(8) -0.0020(8)
C135 0.0277(9) 0.0262(9) 0.0361(10) -0.0030(7) 0.0047(7) -0.0052(7)
C136 0.0274(8) 0.0241(8) 0.0249(8) -0.0009(6) 0.0014(6) -0.0033(7)
P2 0.01889(18) 0.01725(17) 0.01670(16) 0.00081(13) 0.00266(14) -0.00031(14)
C211 0.0199(7) 0.0200(7) 0.0210(7) 0.0021(5) 0.0029(5) -0.0016(6)
C212 0.0287(9) 0.0272(9) 0.0254(8) 0.0030(7) 0.0050(7) 0.0067(7)
C213 0.0312(10) 0.0319(10) 0.0358(10) 0.0055(8) 0.0059(8) 0.0117(8)
C214 0.0306(10) 0.0329(10) 0.0379(10) 0.0141(8) 0.0005(8) 0.0055(8)
C215 0.0398(11) 0.0415(11) 0.0251(9) 0.0126(8) 0.0043(8) 0.0085(9)
C216 0.0312(9) 0.0316(9) 0.0216(7) 0.0055(7) 0.0059(7) 0.0058(7)
C221 0.0204(7) 0.0194(7) 0.0205(7) -0.0013(5) 0.0032(5) -0.0007(5)
C222 0.0302(9) 0.0218(8) 0.0325(9) 0.0001(7) -0.0026(7) -0.0032(7)
C223 0.0361(11) 0.0259(9) 0.0455(12) -0.0093(8) -0.0053(9) -0.0046(8)
C224 0.0285(9) 0.0378(11) 0.0342(10) -0.0142(8) -0.0037(8) 0.0006(8)
C225 0.0295(9) 0.0408(11) 0.0274(9) -0.0014(8) -0.0056(7) 0.0011(8)
C226 0.0299(9) 0.0272(9) 0.0254(8) 0.0016(7) -0.0023(7) -0.0021(7)
C231 0.0223(7) 0.0185(7) 0.0184(6) 0.0019(5) 0.0037(5) 0.0019(6)
C232 0.0219(8) 0.0306(9) 0.0246(8) -0.0006(7) 0.0046(6) 0.0011(7)
C233 0.0255(9) 0.0408(11) 0.0308(9) 0.0010(8) 0.0088(7) 0.0053(8)
C234 0.0399(11) 0.0331(10) 0.0244(8) -0.0003(7) 0.0099(8) 0.0106(8)
C235 0.0426(11) 0.0273(9) 0.0231(8) -0.0052(7) 0.0064(7) -0.0004(8)
C236 0.0293(9) 0.0247(8) 0.0214(7) -0.0025(6) 0.0048(6) -0.0028(6)
P3 0.01697(17) 0.01833(18) 0.01590(16) 0.00003(13) 0.00082(13) 0.00160(14)
C311 0.0198(7) 0.0203(7) 0.0271(8) -0.0005(6) 0.0069(6) 0.0012(6)
C312 0.0435(12) 0.0246(8) 0.0318(9) 0.0036(7) 0.0127(8) 0.0006(8)
C313 0.0681(18) 0.0307(11) 0.0536(15) 0.0100(10) 0.0351(14) -0.0003(11)
C314 0.0478(15) 0.0311(11) 0.091(2) -0.0040(13) 0.0393(15) -0.0115(10)
C315 0.0287(11) 0.0405(13) 0.084(2) -0.0123(13) 0.0119(12) -0.0113(9)
C316 0.0240(9) 0.0349(10) 0.0451(12) -0.0022(9) 0.0016(8) -0.0052(8)
C321 0.0205(7) 0.0220(7) 0.0191(7) 0.0014(5) -0.0014(5) 0.0012(6)
C322 0.0325(9) 0.0329(9) 0.0204(7) -0.0032(7) -0.0030(7) 0.0069(7)
C323 0.0440(12) 0.0435(12) 0.0201(8) 0.0007(8) -0.0069(8) 0.0067(9)
C324 0.0381(11) 0.0374(11) 0.0282(9) 0.0097(8) -0.0086(8) 0.0028(9)
C325 0.0375(11) 0.0291(9) 0.0329(10) 0.0057(8) -0.0046(8) 0.0112(8)
C326 0.0313(9) 0.0262(8) 0.0223(7) 0.0019(6) -0.0016(7) 0.0070(7)
C331 0.0251(8) 0.0186(7) 0.0174(6) 0.0007(5) -0.0023(5) 0.0025(6)
C332 0.0342(9) 0.0241(8) 0.0206(7) -0.0004(6) 0.0019(6) 0.0076(7)
C333 0.0621(15) 0.0254(9) 0.0199(8) -0.0021(7) 0.0020(8) 0.0122(9)
C334 0.0698(16) 0.0227(9) 0.0262(9) -0.0041(7) -0.0140(10) 0.0033(10)
C335 0.0478(13) 0.0262(9) 0.0374(11) 0.0000(8) -0.0148(9) -0.0081(9)
C336 0.0328(9) 0.0237(8) 0.0252(8) 0.0014(6) -0.0052(7) -0.0037(7)
Cl11 0.0553(4) 0.0435(3) 0.0443(3) 0.0031(3) -0.0120(3) 0.0019(3)
Cl12 0.1268(7) 0.0388(3) 0.0319(3) 0.0031(2) 0.0015(4) 0.0216(4)
C1 0.0655(17) 0.0444(14) 0.0347(11) -0.0095(10) -0.0061(11) 0.0147(12)
Cl21 0.0434(3) 0.0542(4) 0.0479(3) 0.0090(3) -0.0030(3) 0.0013(3)
Cl22 0.0639(4) 0.0468(3) 0.0510(4) -0.0089(3) -0.0205(3) 0.0084(3)
C2 0.0395(12) 0.0381(12) 0.0513(14) -0.0123(10) -0.0033(10) -0.0042(10)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
Ag1 P3 2.4797(4) . ?
Ag1 P2 2.4940(4) . ?
Ag1 P1 2.5064(5) . ?
Ag1 Cl1 2.6026(5) . ?
P1 C111 1.8190(17) . ?
P1 C121 1.8202(17) . ?
P1 C131 1.8261(17) . ?
C111 C112 1.387(3) . ?
C111 C116 1.391(3) . ?
C112 C113 1.389(3) . ?
C112 H112 0.95 . ?
C113 C114 1.377(4) . ?
C113 H113 0.95 . ?
C114 C115 1.378(4) . ?
C114 H114 0.95 . ?
C115 C116 1.394(3) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
C121 C122 1.390(2) . ?
C121 C126 1.394(2) . ?
C122 C123 1.388(3) . ?
C122 H122 0.95 . ?
C123 C124 1.377(3) . ?
C123 H123 0.95 . ?
C124 C125 1.389(3) . ?
C124 H124 0.95 . ?
C125 C126 1.392(3) . ?
C125 H125 0.95 . ?
C126 H126 0.95 . ?
C131 C136 1.394(2) . ?
C131 C132 1.396(2) . ?
C132 C133 1.394(3) . ?
C132 H132 0.95 . ?
C133 C134 1.381(3) . ?
C133 H133 0.95 . ?
C134 C135 1.385(3) . ?
C134 H134 0.95 . ?
C135 C136 1.390(3) . ?
C135 H135 0.95 . ?
C136 H136 0.95 . ?
P2 C231 1.8245(17) . ?
P2 C211 1.8268(17) . ?
P2 C221 1.8264(17) . ?
C211 C216 1.395(2) . ?
C211 C212 1.397(2) . ?
C212 C213 1.386(3) . ?
C212 H212 0.95 . ?
C213 C214 1.379(3) . ?
C213 H213 0.95 . ?
C214 C215 1.377(3) . ?
C214 H214 0.95 . ?
C215 C216 1.395(3) . ?
C215 H215 0.95 . ?
C216 H216 0.95 . ?
C221 C222 1.390(2) . ?
C221 C226 1.393(3) . ?
C222 C223 1.391(3) . ?
C222 H222 0.95 . ?
C223 C224 1.377(3) . ?
C223 H223 0.95 . ?
C224 C225 1.384(3) . ?
C224 H224 0.95 . ?
C225 C226 1.388(3) . ?
C225 H225 0.95 . ?
C226 H226 0.95 . ?
C231 C236 1.396(3) . ?
C231 C232 1.397(2) . ?
C232 C233 1.393(3) . ?
C232 H232 0.95 . ?
C233 C234 1.387(3) . ?
C233 H233 0.95 . ?
C234 C235 1.384(3) . ?
C234 H234 0.95 . ?
C235 C236 1.393(3) . ?
C235 H235 0.95 . ?
C236 H236 0.95 . ?
P3 C311 1.8184(17) . ?
P3 C331 1.8263(17) . ?
P3 C321 1.8265(17) . ?
C311 C316 1.390(3) . ?
C311 C312 1.396(3) . ?
C312 C313 1.389(3) . ?
C312 H312 0.95 . ?
C313 C314 1.382(5) . ?
C313 H313 0.95 . ?
C314 C315 1.372(5) . ?
C314 H314 0.95 . ?
C315 C316 1.390(3) . ?
C315 H315 0.95 . ?
C316 H316 0.95 . ?
C321 C326 1.391(2) . ?
C321 C322 1.395(2) . ?
C322 C323 1.388(3) . ?
C322 H322 0.95 . ?
C323 C324 1.385(3) . ?
C323 H323 0.95 . ?
C324 C325 1.383(3) . ?
C324 H324 0.95 . ?
C325 C326 1.389(3) . ?
C325 H325 0.95 . ?
C326 H326 0.95 . ?
C331 C336 1.397(3) . ?
C331 C332 1.395(2) . ?
C332 C333 1.390(3) . ?
C332 H332 0.95 . ?
C333 C334 1.385(4) . ?
C333 H333 0.95 . ?
C334 C335 1.385(4) . ?
C334 H334 0.95 . ?
C335 C336 1.392(3) . ?
C335 H335 0.95 . ?
C336 H336 0.95 . ?
Cl11 C1 1.766(3) . ?
Cl12 C1 1.737(3) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
Cl21 C2 1.765(3) . ?
Cl22 C2 1.763(3) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?

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
P3 Ag1 P2 115.664(16) . . ?
P3 Ag1 P1 113.079(15) . . ?
P2 Ag1 P1 119.620(15) . . ?
P3 Ag1 Cl1 100.879(16) . . ?
P2 Ag1 Cl1 108.824(16) . . ?
P1 Ag1 Cl1 94.408(16) . . ?
C111 P1 C121 104.56(8) . . ?
C111 P1 C131 102.96(8) . . ?
C121 P1 C131 102.84(8) . . ?
C111 P1 Ag1 116.43(6) . . ?
C121 P1 Ag1 110.31(6) . . ?
C131 P1 Ag1 118.10(6) . . ?
C112 C111 C116 118.93(18) . . ?
C112 C111 P1 117.37(15) . . ?
C116 C111 P1 123.68(15) . . ?
C111 C112 C113 120.7(2) . . ?
C111 C112 H112 119.7 . . ?
C113 C112 H112 119.7 . . ?
C114 C113 C112 120.3(2) . . ?
C114 C113 H113 119.9 . . ?
C112 C113 H113 119.9 . . ?
C113 C114 C115 119.5(2) . . ?
C113 C114 H114 120.2 . . ?
C115 C114 H114 120.2 . . ?
C114 C115 C116 120.7(2) . . ?
C114 C115 H115 119.6 . . ?
C116 C115 H115 119.6 . . ?
C111 C116 C115 119.9(2) . . ?
C111 C116 H116 120.1 . . ?
C115 C116 H116 120.1 . . ?
C122 C121 C126 118.83(16) . . ?
C122 C121 P1 117.48(13) . . ?
C126 C121 P1 123.68(14) . . ?
C123 C122 C121 120.98(17) . . ?
C123 C122 H122 119.5 . . ?
C121 C122 H122 119.5 . . ?
C124 C123 C122 119.93(19) . . ?
C124 C123 H123 120 . . ?
C122 C123 H123 120 . . ?
C123 C124 C125 119.89(19) . . ?
C123 C124 H124 120.1 . . ?
C125 C124 H124 120.1 . . ?
C124 C125 C126 120.29(19) . . ?
C124 C125 H125 119.9 . . ?
C126 C125 H125 119.9 . . ?
C125 C126 C121 120.06(19) . . ?
C125 C126 H126 120 . . ?
C121 C126 H126 120 . . ?
C136 C131 C132 119.25(16) . . ?
C136 C131 P1 117.98(13) . . ?
C132 C131 P1 122.77(14) . . ?
C133 C132 C131 120.19(18) . . ?
C133 C132 H132 119.9 . . ?
C131 C132 H132 119.9 . . ?
C134 C133 C132 120.11(18) . . ?
C134 C133 H133 119.9 . . ?
C132 C133 H133 119.9 . . ?
C133 C134 C135 119.98(18) . . ?
C133 C134 H134 120 . . ?
C135 C134 H134 120 . . ?
C134 C135 C136 120.36(19) . . ?
C134 C135 H135 119.8 . . ?
C136 C135 H135 119.8 . . ?
C135 C136 C131 120.06(17) . . ?
C135 C136 H136 120 . . ?
C131 C136 H136 120 . . ?
C231 P2 C211 102.93(8) . . ?
C231 P2 C221 104.48(8) . . ?
C211 P2 C221 104.82(8) . . ?
C231 P2 Ag1 116.25(6) . . ?
C211 P2 Ag1 115.17(5) . . ?
C221 P2 Ag1 111.93(5) . . ?
C216 C211 C212 118.62(16) . . ?
C216 C211 P2 122.59(14) . . ?
C212 C211 P2 118.69(13) . . ?
C213 C212 C211 120.55(17) . . ?
C213 C212 H212 119.7 . . ?
C211 C212 H212 119.7 . . ?
C214 C213 C212 120.45(19) . . ?
C214 C213 H213 119.8 . . ?
C212 C213 H213 119.8 . . ?
C215 C214 C213 119.72(18) . . ?
C215 C214 H214 120.1 . . ?
C213 C214 H214 120.1 . . ?
C214 C215 C216 120.54(18) . . ?
C214 C215 H215 119.7 . . ?
C216 C215 H215 119.7 . . ?
C211 C216 C215 120.10(18) . . ?
C211 C216 H216 119.9 . . ?
C215 C216 H216 119.9 . . ?
C222 C221 C226 118.91(17) . . ?
C222 C221 P2 123.81(14) . . ?
C226 C221 P2 117.27(13) . . ?
C221 C222 C223 119.99(19) . . ?
C221 C222 H222 120 . . ?
C223 C222 H222 120 . . ?
C224 C223 C222 120.7(2) . . ?
C224 C223 H223 119.7 . . ?
C222 C223 H223 119.7 . . ?
C223 C224 C225 119.80(19) . . ?
C223 C224 H224 120.1 . . ?
C225 C224 H224 120.1 . . ?
C224 C225 C226 119.87(19) . . ?
C224 C225 H225 120.1 . . ?
C226 C225 H225 120.1 . . ?
C225 C226 C221 120.74(18) . . ?
C225 C226 H226 119.6 . . ?
C221 C226 H226 119.6 . . ?
C236 C231 C232 119.32(16) . . ?
C236 C231 P2 117.17(13) . . ?
C232 C231 P2 123.52(14) . . ?
C233 C232 C231 120.01(18) . . ?
C233 C232 H232 120 . . ?
C231 C232 H232 120 . . ?
C234 C233 C232 120.21(19) . . ?
C234 C233 H233 119.9 . . ?
C232 C233 H233 119.9 . . ?
C235 C234 C233 120.16(18) . . ?
C235 C234 H234 119.9 . . ?
C233 C234 H234 119.9 . . ?
C234 C235 C236 120.00(19) . . ?
C234 C235 H235 120 . . ?
C236 C235 H235 120 . . ?
C235 C236 C231 120.28(18) . . ?
C235 C236 H236 119.9 . . ?
C231 C236 H236 119.9 . . ?
C311 P3 C331 105.07(8) . . ?
C311 P3 C321 102.83(8) . . ?
C331 P3 C321 104.89(8) . . ?
C311 P3 Ag1 111.59(6) . . ?
C331 P3 Ag1 115.89(6) . . ?
C321 P3 Ag1 115.25(6) . . ?
C316 C311 C312 118.96(18) . . ?
C316 C311 P3 120.26(15) . . ?
C312 C311 P3 120.39(15) . . ?
C313 C312 C311 120.1(2) . . ?
C313 C312 H312 119.9 . . ?
C311 C312 H312 119.9 . . ?
C314 C313 C312 120.2(2) . . ?
C314 C313 H313 119.9 . . ?
C312 C313 H313 119.9 . . ?
C315 C314 C313 120.1(2) . . ?
C315 C314 H314 120 . . ?
C313 C314 H314 120 . . ?
C314 C315 C316 120.3(3) . . ?
C314 C315 H315 119.9 . . ?
C316 C315 H315 119.9 . . ?
C311 C316 C315 120.3(2) . . ?
C311 C316 H316 119.8 . . ?
C315 C316 H316 119.8 . . ?
C326 C321 C322 119.32(16) . . ?
C326 C321 P3 122.89(13) . . ?
C322 C321 P3 117.78(13) . . ?
C323 C322 C321 119.86(18) . . ?
C323 C322 H322 120.1 . . ?
C321 C322 H322 120.1 . . ?
C322 C323 C324 120.68(19) . . ?
C322 C323 H323 119.7 . . ?
C324 C323 H323 119.7 . . ?
C325 C324 C323 119.51(18) . . ?
C325 C324 H324 120.2 . . ?
C323 C324 H324 120.2 . . ?
C324 C325 C326 120.40(19) . . ?
C324 C325 H325 119.8 . . ?
C326 C325 H325 119.8 . . ?
C325 C326 C321 120.23(18) . . ?
C325 C326 H326 119.9 . . ?
C321 C326 H326 119.9 . . ?
C336 C331 C332 118.77(17) . . ?
C336 C331 P3 117.32(14) . . ?
C332 C331 P3 123.91(14) . . ?
C333 C332 C331 120.5(2) . . ?
C333 C332 H332 119.7 . . ?
C331 C332 H332 119.7 . . ?
C332 C333 C334 120.0(2) . . ?
C332 C333 H333 120 . . ?
C334 C333 H333 120 . . ?
C335 C334 C333 120.26(19) . . ?
C335 C334 H334 119.9 . . ?
C333 C334 H334 119.9 . . ?
C334 C335 C336 119.8(2) . . ?
C334 C335 H335 120.1 . . ?
C336 C335 H335 120.1 . . ?
C335 C336 C331 120.6(2) . . ?
C335 C336 H336 119.7 . . ?
C331 C336 H336 119.7 . . ?
Cl12 C1 Cl11 111.77(14) . . ?
Cl12 C1 H1A 109.3 . . ?
Cl11 C1 H1A 109.3 . . ?
Cl12 C1 H1B 109.3 . . ?
Cl11 C1 H1B 109.3 . . ?
H1A C1 H1B 107.9 . . ?
Cl22 C2 Cl21 110.61(13) . . ?
Cl22 C2 H2A 109.5 . . ?
Cl21 C2 H2A 109.5 . . ?
Cl22 C2 H2B 109.5 . . ?
Cl21 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?

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