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

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  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.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_cmpnd_1b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H33 Cl2 Ir N O2 P, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C32.50 H34 Cl3 Ir N O2 P'
_chemical_formula_weight         800.13
_chemical_absolute_configuration rmad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'

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

_cell_length_a                   17.7988(7)
_cell_length_b                   22.9780(10)
_cell_length_c                   7.6967(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3147.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7478
_cell_measurement_theta_min      2.288
_cell_measurement_theta_max      28.207

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.048
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1580
_exptl_absorpt_coefficient_mu    4.578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   
; 
 SADABS: Area-Detector Absorption Correction. (1996)  Bruker-AXS 
 within SAINT+ package, v. 6.45.                    
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_decay_%        0
_diffrn_reflns_number            34329
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         28.30
_reflns_number_total             7578
_reflns_number_gt                7339
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART v. 5.611 (Bruker AXS, 2000)'
_computing_cell_refinement       'SAINT+ v. 6.45 (Bruker AXS, 2003)'
_computing_data_reduction        'SAINT+ v. 6.45 (Bruker AXS, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, SHELXTLv6.12, BrukerAXS'

_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.

 Hydrogen atoms of the CH2Cl2 solvent molecule have not been observed nor modelled.

;

_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)+(0.0153P)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    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   -0.003(4)
_refine_ls_number_reflns         7578
_refine_ls_number_parameters     386
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_ref         0.0533
_refine_ls_wR_factor_gt          0.0529
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.004
_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
Ir Ir 0.782709(7) 0.145705(6) 0.401871(17) 0.01693(4) Uani 1 1 d . . .
Cl1 Cl 0.68634(5) 0.10438(4) 0.22100(13) 0.0254(2) Uani 1 1 d . . .
Cl2 Cl 0.86491(5) 0.15526(4) 0.15578(11) 0.0230(2) Uani 1 1 d . . .
N1 N 0.67195(17) 0.26160(14) 0.4688(4) 0.0222(7) Uani 1 1 d . . .
P P 0.73936(5) 0.23524(4) 0.34530(12) 0.01656(19) Uani 1 1 d . . .
O1 O 0.79771(13) 0.28919(11) 0.3651(3) 0.0189(5) Uani 1 1 d . . .
O2 O 0.71353(14) 0.24036(10) 0.1437(3) 0.0177(5) Uani 1 1 d . . .
C1 C 0.7868(3) 0.1553(2) 0.6817(5) 0.0378(11) Uani 1 1 d . . .
C2 C 0.7472(3) 0.1039(2) 0.6389(5) 0.0400(12) Uani 1 1 d . . .
C3 C 0.7993(3) 0.06356(19) 0.5566(5) 0.0353(11) Uani 1 1 d . . .
C4 C 0.8686(2) 0.0913(2) 0.5441(5) 0.0318(10) Uani 1 1 d . . .
C5 C 0.8617(2) 0.1496(2) 0.6146(5) 0.0319(9) Uani 1 1 d . . .
C6 C 0.7595(4) 0.2055(3) 0.7879(6) 0.080(2) Uani 1 1 d . . .
H6A H 0.7843 0.2413 0.7488 0.120 Uiso 1 1 calc R . .
H6B H 0.7713 0.1987 0.9106 0.120 Uiso 1 1 calc R . .
H6C H 0.7050 0.2095 0.7738 0.120 Uiso 1 1 calc R . .
C7 C 0.6678(3) 0.0872(3) 0.6905(9) 0.085(3) Uani 1 1 d . . .
H7A H 0.6416 0.0707 0.5899 0.127 Uiso 1 1 calc R . .
H7B H 0.6409 0.1218 0.7310 0.127 Uiso 1 1 calc R . .
H7C H 0.6696 0.0583 0.7840 0.127 Uiso 1 1 calc R . .
C8 C 0.7799(4) 0.0028(2) 0.4939(7) 0.0628(17) Uani 1 1 d . . .
H8A H 0.7373 0.0049 0.4137 0.094 Uiso 1 1 calc R . .
H8B H 0.7666 -0.0216 0.5936 0.094 Uiso 1 1 calc R . .
H8C H 0.8234 -0.0140 0.4340 0.094 Uiso 1 1 calc R . .
C9 C 0.9404(3) 0.0670(3) 0.4715(7) 0.0529(15) Uani 1 1 d . . .
H9A H 0.9619 0.0947 0.3887 0.079 Uiso 1 1 calc R . .
H9B H 0.9300 0.0301 0.4121 0.079 Uiso 1 1 calc R . .
H9C H 0.9761 0.0602 0.5663 0.079 Uiso 1 1 calc R . .
C10 C 0.9246(3) 0.1926(2) 0.6405(8) 0.069(2) Uani 1 1 d . . .
H10A H 0.9635 0.1860 0.5526 0.103 Uiso 1 1 calc R . .
H10B H 0.9462 0.1875 0.7566 0.103 Uiso 1 1 calc R . .
H10C H 0.9050 0.2322 0.6290 0.103 Uiso 1 1 calc R . .
C11 C 0.6585(2) 0.32333(17) 0.5066(6) 0.0295(9) Uani 1 1 d . . .
H11A H 0.7047 0.3455 0.4860 0.044 Uiso 1 1 calc R . .
H11B H 0.6432 0.3277 0.6282 0.044 Uiso 1 1 calc R . .
H11C H 0.6185 0.3380 0.4307 0.044 Uiso 1 1 calc R . .
C12 C 0.6058(2) 0.22452(19) 0.4969(5) 0.0287(9) Uani 1 1 d . . .
H12A H 0.6187 0.1840 0.4711 0.043 Uiso 1 1 calc R . .
H12B H 0.5650 0.2372 0.4203 0.043 Uiso 1 1 calc R . .
H12C H 0.5896 0.2277 0.6182 0.043 Uiso 1 1 calc R . .
C13 C 0.8432(2) 0.30728(16) 0.2275(5) 0.0195(7) Uani 1 1 d . . .
C14 C 0.9218(2) 0.30088(17) 0.2503(5) 0.0240(8) Uani 1 1 d . . .
H14 H 0.9412 0.2844 0.3542 0.029 Uiso 1 1 calc R . .
C15 C 0.9690(2) 0.31848(17) 0.1225(6) 0.0276(9) Uani 1 1 d . . .
H15 H 1.0217 0.3155 0.1394 0.033 Uiso 1 1 calc R . .
C16 C 0.9410(2) 0.34124(16) -0.0363(5) 0.0239(8) Uani 1 1 d . . .
C17 C 0.9900(2) 0.3576(2) -0.1741(5) 0.0315(9) Uani 1 1 d . . .
H17 H 1.0427 0.3542 -0.1585 0.038 Uiso 1 1 calc R . .
C18 C 0.9628(2) 0.37783(19) -0.3271(6) 0.0340(10) Uani 1 1 d . . .
H18 H 0.9964 0.3881 -0.4180 0.041 Uiso 1 1 calc R . .
C19 C 0.8841(2) 0.38360(19) -0.3512(5) 0.0299(9) Uani 1 1 d . . .
H19 H 0.8651 0.3975 -0.4589 0.036 Uiso 1 1 calc R . .
C20 C 0.8357(2) 0.36941(17) -0.2213(5) 0.0245(9) Uani 1 1 d . . .
H20 H 0.7832 0.3736 -0.2399 0.029 Uiso 1 1 calc R . .
C21 C 0.86187(19) 0.34832(17) -0.0574(4) 0.0202(8) Uani 1 1 d . . .
C22 C 0.81205(19) 0.33329(15) 0.0818(5) 0.0174(7) Uani 1 1 d . . .
C23 C 0.68301(19) 0.29359(15) 0.0900(5) 0.0180(7) Uani 1 1 d . . .
C24 C 0.72930(18) 0.34065(15) 0.0670(4) 0.0170(7) Uani 1 1 d . . .
C25 C 0.6950(2) 0.39626(17) 0.0323(5) 0.0202(8) Uani 1 1 d . . .
C26 C 0.7362(2) 0.44910(17) 0.0298(5) 0.0250(9) Uani 1 1 d . . .
H26 H 0.7889 0.4483 0.0489 0.030 Uiso 1 1 calc R . .
C27 C 0.7014(2) 0.50113(19) 0.0004(6) 0.0338(10) Uani 1 1 d . . .
H27 H 0.7298 0.5361 0.0011 0.041 Uiso 1 1 calc R . .
C28 C 0.6237(3) 0.50304(19) -0.0307(7) 0.0418(12) Uani 1 1 d . . .
H28 H 0.5998 0.5393 -0.0520 0.050 Uiso 1 1 calc R . .
C29 C 0.5825(3) 0.4530(2) -0.0306(7) 0.0439(13) Uani 1 1 d . . .
H29 H 0.5302 0.4549 -0.0537 0.053 Uiso 1 1 calc R . .
C30 C 0.6162(2) 0.39813(17) 0.0031(5) 0.0252(9) Uani 1 1 d . . .
C31 C 0.5729(2) 0.34713(19) 0.0127(5) 0.0266(9) Uani 1 1 d . . .
H31 H 0.5208 0.3486 -0.0140 0.032 Uiso 1 1 calc R . .
C32 C 0.6050(2) 0.29542(17) 0.0600(5) 0.0213(8) Uani 1 1 d . . .
H32 H 0.5752 0.2614 0.0725 0.026 Uiso 1 1 calc R . .
Cl3 Cl 0.0487(5) 0.4979(5) -0.0200(12) 0.255(5) Uani 0.50 1 d P . .
Cl4 Cl -0.0517(6) 0.4633(4) 0.2609(11) 0.228(5) Uani 0.50 1 d P . .
C100 C 0.0294(8) 0.5110(5) 0.184(2) 0.054(3) Uani 0.50 1 d P . .


_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
Ir C2 2.156(4) . ?
Ir C5 2.160(4) . ?
Ir C1 2.166(4) . ?
Ir P 2.2401(10) . ?
Ir C3 2.251(4) . ?
Ir C4 2.258(4) . ?
Ir Cl2 2.4034(9) . ?
Ir Cl1 2.4045(9) . ?
N1 C11 1.468(5) . ?
N1 C12 1.470(5) . ?
N1 P 1.646(3) . ?
P O2 1.623(2) . ?
P O1 1.624(3) . ?
O1 C13 1.397(4) . ?
O2 C23 1.401(4) . ?
C1 C2 1.414(7) . ?
C1 C5 1.435(6) . ?
C1 C6 1.496(6) . ?
C2 C3 1.456(6) . ?
C2 C7 1.518(6) . ?
C3 C4 1.391(6) . ?
C3 C8 1.516(6) . ?
C4 C5 1.450(6) . ?
C4 C9 1.503(6) . ?
C5 C10 1.507(6) . ?
C13 C22 1.387(5) . ?
C13 C14 1.417(5) . ?
C14 C15 1.355(5) . ?
C15 C16 1.419(6) . ?
C16 C17 1.424(5) . ?
C16 C21 1.427(5) . ?
C17 C18 1.355(6) . ?
C18 C19 1.419(6) . ?
C19 C20 1.360(5) . ?
C20 C21 1.429(5) . ?
C21 C22 1.433(5) . ?
C22 C24 1.487(5) . ?
C23 C24 1.371(5) . ?
C23 C32 1.409(5) . ?
C24 C25 1.442(5) . ?
C25 C26 1.419(5) . ?
C25 C30 1.421(5) . ?
C26 C27 1.365(6) . ?
C27 C28 1.405(6) . ?
C28 C29 1.364(6) . ?
C29 C30 1.420(6) . ?
C30 C31 1.404(5) . ?
C31 C32 1.368(6) . ?
Cl3 C100 1.638(16) . ?
Cl3 Cl3 1.738(19) 2_565 ?
Cl3 C100 2.110(15) 2_565 ?
Cl3 Cl4 2.338(12) 2_565 ?
Cl4 C100 0.923(13) 2_565 ?
Cl4 C100 1.905(14) . ?
Cl4 Cl3 2.338(12) 2_565 ?
C100 Cl4 0.923(13) 2_565 ?
C100 C100 1.16(2) 2_565 ?
C100 Cl3 2.110(15) 2_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Ir C5 64.38(17) . . ?
C2 Ir C1 38.19(18) . . ?
C5 Ir C1 38.74(17) . . ?
C2 Ir P 118.21(14) . . ?
C5 Ir P 109.51(13) . . ?
C1 Ir P 96.41(11) . . ?
C2 Ir C3 38.50(17) . . ?
C5 Ir C3 63.12(17) . . ?
C1 Ir C3 63.56(16) . . ?
P Ir C3 156.64(12) . . ?
C2 Ir C4 62.71(16) . . ?
C5 Ir C4 38.25(16) . . ?
C1 Ir C4 63.35(15) . . ?
P Ir C4 146.74(12) . . ?
C3 Ir C4 35.94(16) . . ?
C2 Ir Cl2 152.35(13) . . ?
C5 Ir Cl2 101.40(11) . . ?
C1 Ir Cl2 138.91(15) . . ?
P Ir Cl2 88.43(3) . . ?
C3 Ir Cl2 114.44(12) . . ?
C4 Ir Cl2 91.18(11) . . ?
C2 Ir Cl1 96.01(13) . . ?
C5 Ir Cl1 156.83(12) . . ?
C1 Ir Cl1 129.78(15) . . ?
P Ir Cl1 90.26(3) . . ?
C3 Ir Cl1 93.94(11) . . ?
C4 Ir Cl1 123.00(12) . . ?
Cl2 Ir Cl1 90.80(3) . . ?
C11 N1 C12 113.6(3) . . ?
C11 N1 P 126.1(3) . . ?
C12 N1 P 117.1(3) . . ?
O2 P O1 102.46(13) . . ?
O2 P N1 108.60(15) . . ?
O1 P N1 97.53(15) . . ?
O2 P Ir 110.49(9) . . ?
O1 P Ir 117.54(9) . . ?
N1 P Ir 118.47(12) . . ?
C13 O1 P 121.8(2) . . ?
C23 O2 P 117.1(2) . . ?
C2 C1 C5 107.6(4) . . ?
C2 C1 C6 127.6(5) . . ?
C5 C1 C6 124.7(5) . . ?
C2 C1 Ir 70.5(2) . . ?
C5 C1 Ir 70.4(2) . . ?
C6 C1 Ir 127.6(3) . . ?
C1 C2 C3 108.4(4) . . ?
C1 C2 C7 127.9(5) . . ?
C3 C2 C7 123.1(5) . . ?
C1 C2 Ir 71.3(2) . . ?
C3 C2 Ir 74.3(2) . . ?
C7 C2 Ir 127.4(3) . . ?
C4 C3 C2 107.7(4) . . ?
C4 C3 C8 126.9(5) . . ?
C2 C3 C8 125.4(5) . . ?
C4 C3 Ir 72.3(2) . . ?
C2 C3 Ir 67.2(2) . . ?
C8 C3 Ir 125.0(3) . . ?
C3 C4 C5 108.8(4) . . ?
C3 C4 C9 127.6(4) . . ?
C5 C4 C9 123.7(4) . . ?
C3 C4 Ir 71.8(2) . . ?
C5 C4 Ir 67.2(2) . . ?
C9 C4 Ir 127.0(3) . . ?
C1 C5 C4 107.3(4) . . ?
C1 C5 C10 125.6(5) . . ?
C4 C5 C10 126.3(4) . . ?
C1 C5 Ir 70.9(2) . . ?
C4 C5 Ir 74.5(2) . . ?
C10 C5 Ir 127.6(3) . . ?
C22 C13 O1 120.6(3) . . ?
C22 C13 C14 122.7(4) . . ?
O1 C13 C14 116.6(3) . . ?
C15 C14 C13 119.4(4) . . ?
C14 C15 C16 121.2(3) . . ?
C15 C16 C17 121.6(4) . . ?
C15 C16 C21 119.1(3) . . ?
C17 C16 C21 119.3(4) . . ?
C18 C17 C16 121.3(4) . . ?
C17 C18 C19 119.8(4) . . ?
C20 C19 C18 120.5(4) . . ?
C19 C20 C21 121.6(4) . . ?
C16 C21 C20 117.5(3) . . ?
C16 C21 C22 119.9(3) . . ?
C20 C21 C22 122.7(3) . . ?
C13 C22 C21 117.4(3) . . ?
C13 C22 C24 120.5(3) . . ?
C21 C22 C24 121.9(3) . . ?
C24 C23 O2 119.6(3) . . ?
C24 C23 C32 123.2(3) . . ?
O2 C23 C32 117.2(3) . . ?
C23 C24 C25 117.9(3) . . ?
C23 C24 C22 119.7(3) . . ?
C25 C24 C22 122.4(3) . . ?
C26 C25 C30 118.9(4) . . ?
C26 C25 C24 122.8(3) . . ?
C30 C25 C24 118.3(3) . . ?
C27 C26 C25 121.1(4) . . ?
C26 C27 C28 120.2(4) . . ?
C29 C28 C27 120.2(4) . . ?
C28 C29 C30 121.5(4) . . ?
C31 C30 C29 121.3(4) . . ?
C31 C30 C25 120.5(4) . . ?
C29 C30 C25 118.1(4) . . ?
C32 C31 C30 120.7(3) . . ?
C31 C32 C23 118.8(4) . . ?
C100 Cl3 Cl3 77.3(6) . 2_565 ?
Cl3 Cl3 C100 49.2(5) 2_565 2_565 ?
Cl3 Cl3 Cl4 90.1(5) 2_565 2_565 ?
C100 Cl3 Cl4 50.4(4) 2_565 2_565 ?
C100 Cl4 Cl3 58.6(5) . 2_565 ?
Cl4 C100 C100 131.7(17) 2_565 2_565 ?
Cl4 C100 Cl3 129.7(15) 2_565 . ?
C100 C100 Cl3 96.3(6) 2_565 . ?
Cl4 C100 Cl4 119.8(17) 2_565 . ?
Cl3 C100 Cl4 110.5(9) . . ?
Cl4 C100 Cl3 145.2(13) 2_565 2_565 ?
C100 C100 Cl3 50.5(5) 2_565 2_565 ?
Cl3 C100 Cl3 53.5(7) . 2_565 ?
Cl4 C100 Cl3 71.0(5) . 2_565 ?

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
C11 N1 P O2 -81.4(3) . . . . ?
C12 N1 P O2 77.0(3) . . . . ?
C11 N1 P O1 24.5(3) . . . . ?
C12 N1 P O1 -177.1(3) . . . . ?
C11 N1 P Ir 151.6(3) . . . . ?
C12 N1 P Ir -50.0(3) . . . . ?
C2 Ir P O2 -135.89(18) . . . . ?
C5 Ir P O2 153.42(16) . . . . ?
C1 Ir P O2 -169.05(18) . . . . ?
C3 Ir P O2 -139.5(3) . . . . ?
C4 Ir P O2 141.6(2) . . . . ?
Cl2 Ir P O2 51.87(11) . . . . ?
Cl1 Ir P O2 -38.93(11) . . . . ?
C2 Ir P O1 107.07(18) . . . . ?
C5 Ir P O1 36.38(16) . . . . ?
C1 Ir P O1 73.91(18) . . . . ?
C3 Ir P O1 103.5(3) . . . . ?
C4 Ir P O1 24.6(2) . . . . ?
Cl2 Ir P O1 -65.17(11) . . . . ?
Cl1 Ir P O1 -155.97(11) . . . . ?
C2 Ir P N1 -9.7(2) . . . . ?
C5 Ir P N1 -80.43(18) . . . . ?
C1 Ir P N1 -42.9(2) . . . . ?
C3 Ir P N1 -13.4(3) . . . . ?
C4 Ir P N1 -92.2(2) . . . . ?
Cl2 Ir P N1 178.02(14) . . . . ?
Cl1 Ir P N1 87.23(14) . . . . ?
O2 P O1 C13 -33.0(3) . . . . ?
N1 P O1 C13 -144.0(3) . . . . ?
Ir P O1 C13 88.3(3) . . . . ?
O1 P O2 C23 -55.8(3) . . . . ?
N1 P O2 C23 46.7(3) . . . . ?
Ir P O2 C23 178.2(2) . . . . ?
C5 Ir C1 C2 -117.8(4) . . . . ?
P Ir C1 C2 128.8(2) . . . . ?
C3 Ir C1 C2 -38.6(2) . . . . ?
C4 Ir C1 C2 -78.9(3) . . . . ?
Cl2 Ir C1 C2 -136.2(2) . . . . ?
Cl1 Ir C1 C2 33.1(3) . . . . ?
C2 Ir C1 C5 117.8(4) . . . . ?
P Ir C1 C5 -113.4(2) . . . . ?
C3 Ir C1 C5 79.2(3) . . . . ?
C4 Ir C1 C5 38.9(3) . . . . ?
Cl2 Ir C1 C5 -18.4(3) . . . . ?
Cl1 Ir C1 C5 150.9(2) . . . . ?
C2 Ir C1 C6 -122.9(7) . . . . ?
C5 Ir C1 C6 119.2(7) . . . . ?
P Ir C1 C6 5.8(6) . . . . ?
C3 Ir C1 C6 -161.5(6) . . . . ?
C4 Ir C1 C6 158.1(6) . . . . ?
Cl2 Ir C1 C6 100.8(5) . . . . ?
Cl1 Ir C1 C6 -89.9(6) . . . . ?
C5 C1 C2 C3 4.6(4) . . . . ?
C6 C1 C2 C3 -171.4(4) . . . . ?
Ir C1 C2 C3 65.5(3) . . . . ?
C5 C1 C2 C7 175.8(4) . . . . ?
C6 C1 C2 C7 -0.3(7) . . . . ?
Ir C1 C2 C7 -123.3(5) . . . . ?
C5 C1 C2 Ir -60.9(3) . . . . ?
C6 C1 C2 Ir 123.0(4) . . . . ?
C5 Ir C2 C1 37.9(3) . . . . ?
P Ir C2 C1 -61.5(3) . . . . ?
C3 Ir C2 C1 116.2(4) . . . . ?
C4 Ir C2 C1 80.8(3) . . . . ?
Cl2 Ir C2 C1 101.6(4) . . . . ?
Cl1 Ir C2 C1 -155.0(2) . . . . ?
C5 Ir C2 C3 -78.3(3) . . . . ?
C1 Ir C2 C3 -116.2(4) . . . . ?
P Ir C2 C3 -177.7(2) . . . . ?
C4 Ir C2 C3 -35.4(2) . . . . ?
Cl2 Ir C2 C3 -14.6(5) . . . . ?
Cl1 Ir C2 C3 88.8(2) . . . . ?
C5 Ir C2 C7 161.8(6) . . . . ?
C1 Ir C2 C7 123.9(7) . . . . ?
P Ir C2 C7 62.4(6) . . . . ?
C3 Ir C2 C7 -119.9(7) . . . . ?
C4 Ir C2 C7 -155.3(6) . . . . ?
Cl2 Ir C2 C7 -134.5(5) . . . . ?
Cl1 Ir C2 C7 -31.2(6) . . . . ?
C1 C2 C3 C4 -2.3(4) . . . . ?
C7 C2 C3 C4 -174.0(4) . . . . ?
Ir C2 C3 C4 61.3(3) . . . . ?
C1 C2 C3 C8 178.7(4) . . . . ?
C7 C2 C3 C8 7.0(6) . . . . ?
Ir C2 C3 C8 -117.7(4) . . . . ?
C1 C2 C3 Ir -63.6(3) . . . . ?
C7 C2 C3 Ir 124.7(4) . . . . ?
C2 Ir C3 C4 -118.6(4) . . . . ?
C5 Ir C3 C4 -36.8(3) . . . . ?
C1 Ir C3 C4 -80.4(3) . . . . ?
P Ir C3 C4 -113.5(3) . . . . ?
Cl2 Ir C3 C4 54.0(3) . . . . ?
Cl1 Ir C3 C4 146.6(2) . . . . ?
C5 Ir C3 C2 81.9(3) . . . . ?
C1 Ir C3 C2 38.3(3) . . . . ?
P Ir C3 C2 5.1(5) . . . . ?
C4 Ir C3 C2 118.6(4) . . . . ?
Cl2 Ir C3 C2 172.6(2) . . . . ?
Cl1 Ir C3 C2 -94.7(3) . . . . ?
C2 Ir C3 C8 118.3(6) . . . . ?
C5 Ir C3 C8 -159.9(5) . . . . ?
C1 Ir C3 C8 156.6(5) . . . . ?
P Ir C3 C8 123.4(4) . . . . ?
C4 Ir C3 C8 -123.1(6) . . . . ?
Cl2 Ir C3 C8 -69.1(5) . . . . ?
Cl1 Ir C3 C8 23.5(5) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C8 C3 C4 C5 178.0(4) . . . . ?
Ir C3 C4 C5 57.2(3) . . . . ?
C2 C3 C4 C9 178.8(4) . . . . ?
C8 C3 C4 C9 -2.2(7) . . . . ?
Ir C3 C4 C9 -123.1(4) . . . . ?
C2 C3 C4 Ir -58.1(3) . . . . ?
C8 C3 C4 Ir 120.9(4) . . . . ?
C2 Ir C4 C3 37.9(3) . . . . ?
C5 Ir C4 C3 120.4(4) . . . . ?
C1 Ir C4 C3 81.0(3) . . . . ?
P Ir C4 C3 138.5(2) . . . . ?
Cl2 Ir C4 C3 -132.6(3) . . . . ?
Cl1 Ir C4 C3 -40.9(3) . . . . ?
C2 Ir C4 C5 -82.4(3) . . . . ?
C1 Ir C4 C5 -39.4(3) . . . . ?
P Ir C4 C5 18.1(4) . . . . ?
C3 Ir C4 C5 -120.4(4) . . . . ?
Cl2 Ir C4 C5 107.1(2) . . . . ?
Cl1 Ir C4 C5 -161.2(2) . . . . ?
C2 Ir C4 C9 161.7(5) . . . . ?
C5 Ir C4 C9 -115.9(5) . . . . ?
C1 Ir C4 C9 -155.2(5) . . . . ?
P Ir C4 C9 -97.7(4) . . . . ?
C3 Ir C4 C9 123.8(6) . . . . ?
Cl2 Ir C4 C9 -8.8(4) . . . . ?
Cl1 Ir C4 C9 82.9(4) . . . . ?
C2 C1 C5 C4 -5.2(4) . . . . ?
C6 C1 C5 C4 171.0(4) . . . . ?
Ir C1 C5 C4 -66.2(3) . . . . ?
C2 C1 C5 C10 -175.9(4) . . . . ?
C6 C1 C5 C10 0.3(7) . . . . ?
Ir C1 C5 C10 123.1(4) . . . . ?
C2 C1 C5 Ir 61.0(3) . . . . ?
C6 C1 C5 Ir -122.8(4) . . . . ?
C3 C4 C5 C1 3.8(4) . . . . ?
C9 C4 C5 C1 -176.0(4) . . . . ?
Ir C4 C5 C1 63.7(3) . . . . ?
C3 C4 C5 C10 174.4(4) . . . . ?
C9 C4 C5 C10 -5.4(7) . . . . ?
Ir C4 C5 C10 -125.6(4) . . . . ?
C3 C4 C5 Ir -59.9(3) . . . . ?
C9 C4 C5 Ir 120.3(4) . . . . ?
C2 Ir C5 C1 -37.3(3) . . . . ?
P Ir C5 C1 75.4(3) . . . . ?
C3 Ir C5 C1 -80.4(3) . . . . ?
C4 Ir C5 C1 -115.0(4) . . . . ?
Cl2 Ir C5 C1 167.8(2) . . . . ?
Cl1 Ir C5 C1 -71.7(4) . . . . ?
C2 Ir C5 C4 77.7(3) . . . . ?
C1 Ir C5 C4 115.0(4) . . . . ?
P Ir C5 C4 -169.6(2) . . . . ?
C3 Ir C5 C4 34.6(2) . . . . ?
Cl2 Ir C5 C4 -77.2(2) . . . . ?
Cl1 Ir C5 C4 43.3(4) . . . . ?
C2 Ir C5 C10 -158.1(5) . . . . ?
C1 Ir C5 C10 -120.7(6) . . . . ?
P Ir C5 C10 -45.4(5) . . . . ?
C3 Ir C5 C10 158.8(5) . . . . ?
C4 Ir C5 C10 124.2(6) . . . . ?
Cl2 Ir C5 C10 47.0(5) . . . . ?
Cl1 Ir C5 C10 167.5(4) . . . . ?
P O1 C13 C22 68.2(4) . . . . ?
P O1 C13 C14 -115.5(3) . . . . ?
C22 C13 C14 C15 -2.8(6) . . . . ?
O1 C13 C14 C15 -179.0(3) . . . . ?
C13 C14 C15 C16 -2.3(6) . . . . ?
C14 C15 C16 C17 -177.3(4) . . . . ?
C14 C15 C16 C21 3.2(6) . . . . ?
C15 C16 C17 C18 178.2(4) . . . . ?
C21 C16 C17 C18 -2.3(6) . . . . ?
C16 C17 C18 C19 0.6(7) . . . . ?
C17 C18 C19 C20 0.6(7) . . . . ?
C18 C19 C20 C21 -0.1(6) . . . . ?
C15 C16 C21 C20 -177.8(3) . . . . ?
C17 C16 C21 C20 2.7(6) . . . . ?
C15 C16 C21 C22 0.9(5) . . . . ?
C17 C16 C21 C22 -178.6(4) . . . . ?
C19 C20 C21 C16 -1.6(6) . . . . ?
C19 C20 C21 C22 179.7(4) . . . . ?
O1 C13 C22 C21 -177.3(3) . . . . ?
C14 C13 C22 C21 6.7(5) . . . . ?
O1 C13 C22 C24 -2.0(5) . . . . ?
C14 C13 C22 C24 -178.0(3) . . . . ?
C16 C21 C22 C13 -5.7(5) . . . . ?
C20 C21 C22 C13 173.0(3) . . . . ?
C16 C21 C22 C24 179.1(3) . . . . ?
C20 C21 C22 C24 -2.2(6) . . . . ?
P O2 C23 C24 73.9(4) . . . . ?
P O2 C23 C32 -106.9(3) . . . . ?
O2 C23 C24 C25 -172.6(3) . . . . ?
C32 C23 C24 C25 8.2(6) . . . . ?
O2 C23 C24 C22 6.2(5) . . . . ?
C32 C23 C24 C22 -173.0(4) . . . . ?
C13 C22 C24 C23 -52.5(5) . . . . ?
C21 C22 C24 C23 122.5(4) . . . . ?
C13 C22 C24 C25 126.2(4) . . . . ?
C21 C22 C24 C25 -58.7(5) . . . . ?
C23 C24 C25 C26 171.2(4) . . . . ?
C22 C24 C25 C26 -7.6(6) . . . . ?
C23 C24 C25 C30 -7.4(5) . . . . ?
C22 C24 C25 C30 173.8(4) . . . . ?
C30 C25 C26 C27 0.1(6) . . . . ?
C24 C25 C26 C27 -178.4(4) . . . . ?
C25 C26 C27 C28 -1.0(7) . . . . ?
C26 C27 C28 C29 0.5(8) . . . . ?
C27 C28 C29 C30 1.0(8) . . . . ?
C28 C29 C30 C31 176.4(5) . . . . ?
C28 C29 C30 C25 -1.8(7) . . . . ?
C26 C25 C30 C31 -177.0(4) . . . . ?
C24 C25 C30 C31 1.7(6) . . . . ?
C26 C25 C30 C29 1.2(6) . . . . ?
C24 C25 C30 C29 179.9(4) . . . . ?
C29 C30 C31 C32 -174.3(4) . . . . ?
C25 C30 C31 C32 3.8(6) . . . . ?
C30 C31 C32 C23 -3.4(6) . . . . ?
C24 C23 C32 C31 -2.8(6) . . . . ?
O2 C23 C32 C31 178.0(3) . . . . ?
Cl3 Cl3 C100 Cl4 -135.4(19) 2_565 . . 2_565 ?
C100 Cl3 C100 Cl4 -164(3) 2_565 . . 2_565 ?
Cl3 Cl3 C100 C100 28.6(14) 2_565 . . 2_565 ?
Cl4 Cl3 C100 C100 164(3) 2_565 . . 2_565 ?
Cl3 Cl3 C100 Cl4 44.9(10) 2_565 . . . ?
C100 Cl3 C100 Cl4 16.2(8) 2_565 . . . ?
Cl4 Cl3 C100 Cl4 -180(2) 2_565 . . . ?
C100 Cl3 C100 Cl3 -28.6(14) 2_565 . . 2_565 ?
Cl4 Cl3 C100 Cl3 135.4(19) 2_565 . . 2_565 ?
C100 Cl4 C100 Cl4 130(4) 2_565 . . 2_565 ?
Cl3 Cl4 C100 Cl4 143.4(16) 2_565 . . 2_565 ?
Cl3 Cl4 C100 C100 13(2) 2_565 . . 2_565 ?
C100 Cl4 C100 Cl3 -50.2(18) 2_565 . . . ?
Cl3 Cl4 C100 Cl3 -36.8(9) 2_565 . . . ?
C100 Cl4 C100 Cl3 -13(2) 2_565 . . 2_565 ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.289
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.106
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/hexane'
_database_code_depnum_ccdc_archive 'CCDC 1014595'
#######################################################################
#
#                 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_cmpnd_2c

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H21 Cl N O Ru, F6 Sb, C H2 Cl2'
_chemical_formula_sum            'C17 H23 Cl3 F6 N O Ru Sb'
_chemical_formula_weight         700.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'
Sb Sb -0.5866 1.5461 '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                   11.0410(10)
_cell_length_b                   11.4271(11)
_cell_length_c                   12.2760(10)
_cell_angle_alpha                62.5660(10)
_cell_angle_beta                 64.0080(10)
_cell_angle_gamma                61.4100(10)
_cell_volume                     1158.95(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1632
_cell_measurement_theta_min      2.209
_cell_measurement_theta_max      23.995

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.047
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             680
_exptl_absorpt_coefficient_mu    2.220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.448
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   
; 
 SADABS: Area-Detector Absorption Correction. (1996)  Bruker-AXS 
 within SAINT+ package, v. 6.45.                    
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(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 SMART APEX CCD system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_decay_%        0
_diffrn_reflns_number            8882
_diffrn_reflns_av_R_equivalents  0.1079
_diffrn_reflns_av_sigmaI/netI    0.1477
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         24.99
_reflns_number_total             4051
_reflns_number_gt                2943
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART v. 5.611 (Bruker AXS, 2000)'
_computing_cell_refinement       'SAINT+ v. 6.45 (Bruker AXS, 2003)'
_computing_data_reduction        'SAINT+ v. 6.45 (Bruker AXS, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, SHELXTLv6.12, BrukerAXS'

_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.

 Hydrogen atoms bounded to carbon atoms have been located and refined with a 
 riding model.
 
 Hydroxyl H atom has been observed in Fourier difference maps. Its coordinates 
 have been freely refined; and its thermal parameter has been fixed to be 1.2 
 times the Ueq of the oxygen atom.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4051
_refine_ls_number_parameters     277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1355
_refine_ls_wR_factor_gt          0.1210
_refine_ls_goodness_of_fit_ref   0.844
_refine_ls_restrained_S_all      0.844
_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
Ru Ru 0.67261(6) 0.65502(6) 0.80794(6) 0.01722(19) Uani 1 1 d . . .
Cl1 Cl 0.59600(19) 0.5858(2) 1.03975(18) 0.0212(4) Uani 1 1 d . . .
O1 O 0.6933(6) 0.4504(5) 0.8311(5) 0.0201(12) Uani 1 1 d . . .
H1 H 0.609(8) 0.448(8) 0.873(8) 0.024 Uiso 1 1 d . . .
N1 N 0.8810(7) 0.5281(7) 0.8329(6) 0.0191(14) Uani 1 1 d . . .
C1 C 0.6409(8) 0.7375(8) 0.6185(8) 0.0217(18) Uani 1 1 d . . .
C2 C 0.5042(9) 0.7651(8) 0.7105(8) 0.0247(19) Uani 1 1 d . . .
H2 H 0.4343 0.7351 0.7163 0.030 Uiso 1 1 calc R . .
C3 C 0.4718(9) 0.8366(8) 0.7931(8) 0.028(2) Uani 1 1 d . . .
H3 H 0.3795 0.8567 0.8525 0.034 Uiso 1 1 calc R . .
C4 C 0.5777(9) 0.8787(8) 0.7872(8) 0.0257(19) Uani 1 1 d . . .
C5 C 0.7106(9) 0.8526(8) 0.6966(8) 0.028(2) Uani 1 1 d . . .
H5 H 0.7804 0.8827 0.6910 0.033 Uiso 1 1 calc R . .
C6 C 0.7442(9) 0.7807(8) 0.6113(7) 0.0225(18) Uani 1 1 d . . .
H6 H 0.8357 0.7628 0.5505 0.027 Uiso 1 1 calc R . .
C7 C 0.6670(9) 0.6637(9) 0.5293(8) 0.0238(19) Uani 1 1 d . . .
H7 H 0.6068 0.6025 0.5758 0.029 Uiso 1 1 calc R . .
C8 C 0.8235(9) 0.5701(10) 0.4894(9) 0.034(2) Uani 1 1 d . . .
H8A H 0.8844 0.6283 0.4396 0.052 Uiso 1 1 calc R . .
H8B H 0.8320 0.5211 0.4373 0.052 Uiso 1 1 calc R . .
H8C H 0.8545 0.5010 0.5658 0.052 Uiso 1 1 calc R . .
C9 C 0.6141(9) 0.7757(9) 0.4134(8) 0.032(2) Uani 1 1 d . . .
H9A H 0.5131 0.8321 0.4423 0.047 Uiso 1 1 calc R . .
H9B H 0.6232 0.7300 0.3580 0.047 Uiso 1 1 calc R . .
H9C H 0.6719 0.8368 0.3656 0.047 Uiso 1 1 calc R . .
C10 C 0.5448(10) 0.9472(9) 0.8829(9) 0.036(2) Uani 1 1 d . . .
H10A H 0.6349 0.9401 0.8869 0.055 Uiso 1 1 calc R . .
H10B H 0.4934 0.8990 0.9676 0.055 Uiso 1 1 calc R . .
H10C H 0.4851 1.0464 0.8558 0.055 Uiso 1 1 calc R . .
C11 C 0.9760(8) 0.5779(8) 0.8233(7) 0.0197(17) Uani 1 1 d . . .
H11 H 0.9510 0.6766 0.7999 0.024 Uiso 1 1 calc R . .
C12 C 1.1073(9) 0.4908(9) 0.8464(8) 0.0252(19) Uani 1 1 d . . .
H12 H 1.1714 0.5280 0.8406 0.030 Uiso 1 1 calc R . .
C13 C 1.1442(8) 0.3454(9) 0.8788(8) 0.028(2) Uani 1 1 d . . .
H13 H 1.2347 0.2824 0.8940 0.034 Uiso 1 1 calc R . .
C14 C 1.0480(8) 0.2958(8) 0.8882(8) 0.0234(18) Uani 1 1 d . . .
H14 H 1.0720 0.1978 0.9088 0.028 Uiso 1 1 calc R . .
C15 C 0.9158(8) 0.3885(8) 0.8675(7) 0.0192(17) Uani 1 1 d . . .
C16 C 0.8007(8) 0.3361(8) 0.8938(9) 0.0264(19) Uani 1 1 d . . .
H16A H 0.8431 0.2564 0.8607 0.032 Uiso 1 1 calc R . .
H16B H 0.7563 0.3031 0.9870 0.032 Uiso 1 1 calc R . .
C100 C 0.7253(9) 0.2398(9) 0.5599(9) 0.034(2) Uani 1 1 d . . .
H10D H 0.8267 0.2234 0.5462 0.041 Uiso 1 1 calc R . .
H10E H 0.7203 0.1522 0.5670 0.041 Uiso 1 1 calc R . .
Cl10 Cl 0.6665(2) 0.3766(2) 0.4285(2) 0.0343(5) Uani 1 1 d . . .
Cl20 Cl 0.6173(3) 0.2817(2) 0.7048(2) 0.0366(6) Uani 1 1 d . . .
Sb1 Sb 1.06050(5) 0.96841(6) 0.74011(5) 0.02221(18) Uani 1 1 d . . .
F1 F 0.8856(5) 0.9864(6) 0.8707(5) 0.0478(15) Uani 1 1 d . . .
F2 F 1.2322(5) 0.9535(5) 0.6062(5) 0.0337(12) Uani 1 1 d . . .
F3 F 1.1341(6) 1.0026(6) 0.8292(6) 0.0475(15) Uani 1 1 d . . .
F4 F 0.9848(6) 0.9320(6) 0.6536(6) 0.0459(15) Uani 1 1 d . . .
F5 F 1.1346(5) 0.7753(5) 0.8239(5) 0.0345(12) Uani 1 1 d . . .
F6 F 0.9913(5) 1.1624(5) 0.6553(5) 0.0336(12) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru N1 2.122(6) . ?
Ru O1 2.130(5) . ?
Ru C5 2.168(8) . ?
Ru C6 2.176(8) . ?
Ru C4 2.183(8) . ?
Ru C2 2.189(8) . ?
Ru C1 2.190(8) . ?
Ru C3 2.204(8) . ?
Ru Cl1 2.428(2) . ?
O1 C16 1.448(9) . ?
O1 H1 0.85(8) . ?
N1 C15 1.344(9) . ?
N1 C11 1.357(9) . ?
C1 C6 1.401(11) . ?
C1 C2 1.425(11) . ?
C1 C7 1.528(11) . ?
C2 C3 1.409(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.428(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(12) . ?
C4 C10 1.526(11) . ?
C5 C6 1.438(11) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C9 1.530(11) . ?
C7 C8 1.530(11) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.376(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.403(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.368(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.506(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C100 Cl10 1.757(9) . ?
C100 Cl20 1.787(9) . ?
C100 H10D 0.9900 . ?
C100 H10E 0.9900 . ?
Sb1 F3 1.868(5) . ?
Sb1 F5 1.875(5) . ?
Sb1 F4 1.875(5) . ?
Sb1 F6 1.879(5) . ?
Sb1 F2 1.883(5) . ?
Sb1 F1 1.884(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru O1 76.4(2) . . ?
N1 Ru C5 97.8(3) . . ?
O1 Ru C5 152.9(3) . . ?
N1 Ru C6 96.0(3) . . ?
O1 Ru C6 114.8(3) . . ?
C5 Ru C6 38.7(3) . . ?
N1 Ru C4 122.9(3) . . ?
O1 Ru C4 160.5(3) . . ?
C5 Ru C4 37.3(3) . . ?
C6 Ru C4 68.8(3) . . ?
N1 Ru C2 156.8(3) . . ?
O1 Ru C2 94.7(3) . . ?
C5 Ru C2 80.3(3) . . ?
C6 Ru C2 68.0(3) . . ?
C4 Ru C2 68.3(3) . . ?
N1 Ru C1 119.8(3) . . ?
O1 Ru C1 91.2(3) . . ?
C5 Ru C1 68.5(3) . . ?
C6 Ru C1 37.4(3) . . ?
C4 Ru C1 81.3(3) . . ?
C2 Ru C1 38.0(3) . . ?
N1 Ru C3 160.5(3) . . ?
O1 Ru C3 122.6(3) . . ?
C5 Ru C3 67.6(3) . . ?
C6 Ru C3 80.6(3) . . ?
C4 Ru C3 38.0(3) . . ?
C2 Ru C3 37.4(3) . . ?
C1 Ru C3 68.2(3) . . ?
N1 Ru Cl1 84.09(18) . . ?
O1 Ru Cl1 86.30(15) . . ?
C5 Ru Cl1 119.8(2) . . ?
C6 Ru Cl1 158.4(2) . . ?
C4 Ru Cl1 92.9(2) . . ?
C2 Ru Cl1 117.1(2) . . ?
C1 Ru Cl1 154.7(2) . . ?
C3 Ru Cl1 92.1(2) . . ?
C16 O1 Ru 114.9(4) . . ?
C16 O1 H1 113(6) . . ?
Ru O1 H1 103(5) . . ?
C15 N1 C11 118.8(7) . . ?
C15 N1 Ru 116.6(5) . . ?
C11 N1 Ru 124.5(5) . . ?
C6 C1 C2 119.4(8) . . ?
C6 C1 C7 122.7(7) . . ?
C2 C1 C7 117.9(7) . . ?
C6 C1 Ru 70.7(5) . . ?
C2 C1 Ru 71.0(5) . . ?
C7 C1 Ru 131.7(5) . . ?
C3 C2 C1 120.7(8) . . ?
C3 C2 Ru 71.9(5) . . ?
C1 C2 Ru 71.0(5) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
Ru C2 H2 130.0 . . ?
C2 C3 C4 119.9(8) . . ?
C2 C3 Ru 70.7(4) . . ?
C4 C3 Ru 70.2(5) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
Ru C3 H3 131.9 . . ?
C5 C4 C3 119.3(8) . . ?
C5 C4 C10 121.3(8) . . ?
C3 C4 C10 119.4(8) . . ?
C5 C4 Ru 70.8(5) . . ?
C3 C4 Ru 71.8(5) . . ?
C10 C4 Ru 127.7(6) . . ?
C4 C5 C6 121.1(8) . . ?
C4 C5 Ru 71.9(5) . . ?
C6 C5 Ru 71.0(5) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
Ru C5 H5 130.3 . . ?
C1 C6 C5 119.5(8) . . ?
C1 C6 Ru 71.8(5) . . ?
C5 C6 Ru 70.4(5) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
Ru C6 H6 130.0 . . ?
C1 C7 C9 108.2(7) . . ?
C1 C7 C8 113.4(7) . . ?
C9 C7 C8 111.7(7) . . ?
C1 C7 H7 107.8 . . ?
C9 C7 H7 107.8 . . ?
C8 C7 H7 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 122.4(7) . . ?
N1 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C13 118.3(8) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C14 C13 C12 119.0(7) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 120.0(8) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
N1 C15 C14 121.4(7) . . ?
N1 C15 C16 117.3(7) . . ?
C14 C15 C16 121.1(7) . . ?
O1 C16 C15 108.4(6) . . ?
O1 C16 H16A 110.0 . . ?
C15 C16 H16A 110.0 . . ?
O1 C16 H16B 110.0 . . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
Cl10 C100 Cl20 111.0(4) . . ?
Cl10 C100 H10D 109.4 . . ?
Cl20 C100 H10D 109.4 . . ?
Cl10 C100 H10E 109.4 . . ?
Cl20 C100 H10E 109.4 . . ?
H10D C100 H10E 108.0 . . ?
F3 Sb1 F5 89.1(2) . . ?
F3 Sb1 F4 178.9(3) . . ?
F5 Sb1 F4 90.2(2) . . ?
F3 Sb1 F6 89.7(2) . . ?
F5 Sb1 F6 178.3(2) . . ?
F4 Sb1 F6 91.0(2) . . ?
F3 Sb1 F2 91.5(2) . . ?
F5 Sb1 F2 89.6(2) . . ?
F4 Sb1 F2 89.3(2) . . ?
F6 Sb1 F2 89.2(2) . . ?
F3 Sb1 F1 89.6(3) . . ?
F5 Sb1 F1 91.5(2) . . ?
F4 Sb1 F1 89.5(3) . . ?
F6 Sb1 F1 89.6(2) . . ?
F2 Sb1 F1 178.4(2) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.238
_refine_diff_density_min         -1.923
_refine_diff_density_rms         0.172
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane / hexane'
_chemical_compound_source        'Synthesis on the lab.'
_database_code_depnum_ccdc_archive 'CCDC 1014596'
#######################################################################
#
#                 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_cmpnd_3b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H24 Cl Ir N O ,Sb F6'
_chemical_formula_sum            'C17 H24 Cl F6 Ir N O Sb'
_chemical_formula_weight         721.77
_chemical_absolute_configuration rmad


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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   8.0156(4)
_cell_length_b                   12.8917(7)
_cell_length_c                   20.3840(10)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     2106.37(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5866
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      28.08

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.062
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_max          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    2.276
_exptl_crystal_F_000             1360
_exptl_absorpt_coefficient_mu    7.780
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4804
_exptl_absorpt_correction_T_max  0.6448
_exptl_absorpt_process_details   
;
Absorption correction based on crystal faces indexing has
been processed with SADABS program.
SADABS: Area-Detector Absorption Correction. (1996)  Bruker-AXS 
 within SAINT+ package, v. 6.45.  
;

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 0.00 0.0300
-1.00 0.00 0.00 0.0300
0.00 1.00 0.00 0.0440
0.00 -1.00 0.00 0.0440
0.00 0.00 1.00 0.0530
0.00 0.00 -1.00 0.0530

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω rotations with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_decay_%        0
_diffrn_reflns_number            21576
_diffrn_reflns_av_R_equivalents  0.1301
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         28.60
_reflns_number_total             5160
_reflns_number_gt                4668
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART v. 5.611 (Bruker AXS, 2000)'
_computing_cell_refinement       'SAINT+ v. 6.45 (Bruker AXS, 2003)'
_computing_data_reduction        'SAINT+ v. 6.45 (Bruker AXS, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, SHELXTLv6.12, BrukerAXS'

_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.

 Hydrogen atom bonded to O(1) atom has been located on Fourier difference map,
 and refined with a restraint in O-H distance. Its isotropic thermal parameter
 has been contrained to be 1.2 times the Ueq of O(1).

 SbF6 counterion has been found to be disordered. Two sets of positions have been 
 defined for four fluorine atoms, with complementary occupancy factors (0.55/0.45(2)).
 Sb-F bond lengths in the minority part have been restrained to be similar.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+27.3967P] 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   0.049(14)
_refine_ls_number_reflns         5160
_refine_ls_number_parameters     242
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.1282
_refine_ls_wR_factor_gt          0.1246
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_restrained_S_all      1.171
_refine_ls_shift/su_max          0.004
_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
Ir Ir 0.15821(6) -0.08783(4) 0.88445(3) 0.02007(12) Uani 1 1 d . . .
Cl1 Cl -0.0949(4) -0.1799(3) 0.8777(2) 0.0322(8) Uani 1 1 d . . .
N1 N 0.0148(14) 0.0477(7) 0.8737(6) 0.027(3) Uani 1 1 d . . .
O1 O 0.1102(12) -0.0736(7) 0.7787(5) 0.027(2) Uani 1 1 d D . .
H1 H 0.029(13) -0.103(11) 0.761(7) 0.033 Uiso 1 1 d D . .
C1 C 0.3838(16) -0.1768(11) 0.8852(8) 0.029(3) Uani 1 1 d . . .
C2 C 0.4301(17) -0.0690(11) 0.8925(7) 0.029(3) Uani 1 1 d . . .
C3 C 0.3487(19) -0.0341(9) 0.9502(7) 0.027(3) Uani 1 1 d . . .
C4 C 0.2571(16) -0.1168(10) 0.9780(7) 0.024(3) Uani 1 1 d . . .
C5 C 0.281(2) -0.2084(11) 0.9421(7) 0.031(3) Uani 1 1 d . . .
C6 C 0.4447(10) -0.2482(5) 0.8320(4) 0.047(5) Uani 1 1 d . . .
H6A H 0.3992 -0.3179 0.8391 0.070 Uiso 1 1 calc R . .
H6B H 0.5669 -0.2512 0.8330 0.070 Uiso 1 1 calc R . .
H6C H 0.4078 -0.2221 0.7893 0.070 Uiso 1 1 calc R . .
C7 C 0.5362(10) -0.0093(5) 0.8473(4) 0.051(5) Uani 1 1 d R . .
H7A H 0.5732 -0.0541 0.8113 0.076 Uiso 1 1 d R . .
H7B H 0.6337 0.0168 0.8712 0.076 Uiso 1 1 d R . .
H7C H 0.4727 0.0492 0.8295 0.076 Uiso 1 1 d R . .
C8 C 0.3642(10) 0.0740(5) 0.9777(4) 0.050(5) Uani 1 1 d R . .
H8A H 0.3001 0.0791 1.0185 0.075 Uiso 1 1 d R . .
H8B H 0.3209 0.1241 0.9458 0.075 Uiso 1 1 d R . .
H8C H 0.4819 0.0892 0.9866 0.075 Uiso 1 1 d R . .
C9 C 0.1664(10) -0.1133(5) 1.0430(4) 0.042(4) Uani 1 1 d R . .
H9A H 0.1720 -0.0427 1.0606 0.063 Uiso 1 1 d R . .
H9B H 0.2190 -0.1615 1.0739 0.063 Uiso 1 1 d R . .
H9C H 0.0495 -0.1330 1.0365 0.063 Uiso 1 1 d R . .
C10 C 0.2162(10) -0.3125(5) 0.9530(4) 0.050(5) Uani 1 1 d R . .
H10A H 0.2520 -0.3582 0.9173 0.075 Uiso 1 1 d R . .
H10B H 0.0940 -0.3094 0.9540 0.075 Uiso 1 1 d R . .
H10C H 0.2576 -0.3395 0.9949 0.075 Uiso 1 1 d R . .
C11 C -0.0552(17) 0.0902(12) 0.9247(7) 0.030(3) Uani 1 1 d . . .
H11 H -0.0360 0.0609 0.9668 0.036 Uiso 1 1 calc R . .
C12 C -0.160(2) 0.1794(11) 0.9194(9) 0.043(4) Uani 1 1 d . . .
H12 H -0.2090 0.2102 0.9570 0.051 Uiso 1 1 calc R . .
C13 C -0.185(2) 0.2170(11) 0.8605(9) 0.043(4) Uani 1 1 d . . .
H13 H -0.2548 0.2761 0.8555 0.051 Uiso 1 1 calc R . .
C14 C -0.111(2) 0.1718(11) 0.8039(10) 0.042(4) Uani 1 1 d . . .
H14 H -0.1266 0.2009 0.7615 0.051 Uiso 1 1 calc R . .
C15 C -0.0163(17) 0.0840(11) 0.8132(6) 0.024(3) Uani 1 1 d . . .
C16 C 0.069(2) 0.0289(11) 0.7593(7) 0.030(3) Uani 1 1 d . . .
H16 H -0.0094 0.0250 0.7210 0.036 Uiso 1 1 calc R . .
C17 C 0.229(2) 0.0834(13) 0.7372(8) 0.040(4) Uani 1 1 d . . .
H17A H 0.2785 0.0449 0.7007 0.060 Uiso 1 1 calc R . .
H17B H 0.3076 0.0861 0.7738 0.060 Uiso 1 1 calc R . .
H17C H 0.2022 0.1541 0.7229 0.060 Uiso 1 1 calc R . .
Sb1 Sb 0.30031(14) 0.37346(8) 0.85558(5) 0.0380(3) Uani 1 1 d D . .
F1 F 0.434(2) 0.3998(16) 0.9273(6) 0.151(9) Uani 1 1 d . A .
F2 F 0.1692(16) 0.3484(8) 0.7833(6) 0.067(3) Uani 1 1 d . A .
F3A F 0.251(3) 0.2478(15) 0.8853(11) 0.057(6) Uiso 0.549(18) 1 d P A 1
F4A F 0.322(3) 0.5098(15) 0.8203(9) 0.056(6) Uiso 0.549(18) 1 d P A 1
F5A F 0.492(3) 0.3378(17) 0.8147(11) 0.063(7) Uiso 0.549(18) 1 d P A 1
F6A F 0.092(3) 0.425(2) 0.8860(13) 0.084(7) Uiso 0.549(18) 1 d P A 1
F3B F 0.185(3) 0.2851(16) 0.9149(10) 0.045(6) Uiso 0.451(18) 1 d PD A 2
F4B F 0.439(4) 0.458(3) 0.8043(16) 0.098(12) Uiso 0.451(18) 1 d PD A 2
F5B F 0.419(3) 0.2527(18) 0.8304(13) 0.066(8) Uiso 0.451(18) 1 d PD A 2
F6B F 0.168(4) 0.484(2) 0.8838(15) 0.089(9) Uiso 0.451(18) 1 d PD 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
Ir C4 2.098(14) . ?
Ir N1 2.102(10) . ?
Ir C1 2.141(13) . ?
Ir C3 2.147(15) . ?
Ir C5 2.181(14) . ?
Ir O1 2.196(9) . ?
Ir C2 2.199(14) . ?
Ir Cl1 2.355(3) . ?
N1 C11 1.302(17) . ?
N1 C15 1.342(17) . ?
O1 C16 1.419(17) . ?
C1 C2 1.446(19) . ?
C1 C5 1.48(2) . ?
C1 C6 1.504(15) . ?
C2 C3 1.419(19) . ?
C2 C7 1.471(15) . ?
C3 C4 1.413(18) . ?
C3 C8 1.507(14) . ?
C4 C5 1.401(19) . ?
C4 C9 1.512(15) . ?
C5 C10 1.455(16) . ?
C11 C12 1.43(2) . ?
C12 C13 1.31(2) . ?
C13 C14 1.42(2) . ?
C14 C15 1.38(2) . ?
C15 C16 1.476(19) . ?
C16 C17 1.53(2) . ?
Sb1 F3A 1.773(19) . ?
Sb1 F5A 1.81(2) . ?
Sb1 F2 1.839(11) . ?
Sb1 F1 1.846(12) . ?
Sb1 F6B 1.87(2) . ?
Sb1 F4B 1.88(2) . ?
Sb1 F5B 1.89(2) . ?
Sb1 F6A 1.90(2) . ?
Sb1 F3B 1.899(18) . ?
Sb1 F4A 1.908(19) . ?

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
C4 Ir N1 116.7(5) . . ?
C4 Ir C1 65.1(6) . . ?
N1 Ir C1 155.2(5) . . ?
C4 Ir C3 38.9(5) . . ?
N1 Ir C3 100.7(4) . . ?
C1 Ir C3 64.4(5) . . ?
C4 Ir C5 38.2(5) . . ?
N1 Ir C5 153.4(5) . . ?
C1 Ir C5 40.1(6) . . ?
C3 Ir C5 64.8(5) . . ?
C4 Ir O1 166.5(4) . . ?
N1 Ir O1 74.5(4) . . ?
C1 Ir O1 101.5(5) . . ?
C3 Ir O1 135.2(5) . . ?
C5 Ir O1 131.8(5) . . ?
C4 Ir C2 65.0(5) . . ?
N1 Ir C2 117.3(5) . . ?
C1 Ir C2 38.9(5) . . ?
C3 Ir C2 38.1(5) . . ?
C5 Ir C2 66.0(5) . . ?
O1 Ir C2 103.7(4) . . ?
C4 Ir Cl1 106.8(4) . . ?
N1 Ir Cl1 86.7(3) . . ?
C1 Ir Cl1 117.3(4) . . ?
C3 Ir Cl1 144.3(4) . . ?
C5 Ir Cl1 93.4(4) . . ?
O1 Ir Cl1 80.4(3) . . ?
C2 Ir Cl1 156.1(4) . . ?
C11 N1 C15 120.4(12) . . ?
C11 N1 Ir 120.1(10) . . ?
C15 N1 Ir 119.2(10) . . ?
C16 O1 Ir 113.2(8) . . ?
C2 C1 C5 109.1(12) . . ?
C2 C1 C6 125.3(13) . . ?
C5 C1 C6 125.3(12) . . ?
C2 C1 Ir 72.7(8) . . ?
C5 C1 Ir 71.4(8) . . ?
C6 C1 Ir 126.6(9) . . ?
C3 C2 C1 105.8(12) . . ?
C3 C2 C7 128.2(12) . . ?
C1 C2 C7 126.0(12) . . ?
C3 C2 Ir 69.0(8) . . ?
C1 C2 Ir 68.4(8) . . ?
C7 C2 Ir 125.7(8) . . ?
C4 C3 C2 109.3(11) . . ?
C4 C3 C8 126.3(11) . . ?
C2 C3 C8 124.3(12) . . ?
C4 C3 Ir 68.7(8) . . ?
C2 C3 Ir 72.9(8) . . ?
C8 C3 Ir 126.1(8) . . ?
C5 C4 C3 110.9(12) . . ?
C5 C4 C9 123.2(12) . . ?
C3 C4 C9 125.3(11) . . ?
C5 C4 Ir 74.1(8) . . ?
C3 C4 Ir 72.5(8) . . ?
C9 C4 Ir 127.6(8) . . ?
C4 C5 C10 130.5(13) . . ?
C4 C5 C1 104.6(12) . . ?
C10 C5 C1 124.8(12) . . ?
C4 C5 Ir 67.7(8) . . ?
C10 C5 Ir 125.4(9) . . ?
C1 C5 Ir 68.5(8) . . ?
N1 C11 C12 122.1(15) . . ?
C13 C12 C11 117.3(16) . . ?
C12 C13 C14 121.8(15) . . ?
C15 C14 C13 117.0(16) . . ?
N1 C15 C14 121.2(14) . . ?
N1 C15 C16 115.5(12) . . ?
C14 C15 C16 123.2(13) . . ?
O1 C16 C15 110.4(12) . . ?
O1 C16 C17 108.2(12) . . ?
C15 C16 C17 112.6(12) . . ?
F3A Sb1 F5A 96.5(10) . . ?
F3A Sb1 F2 89.2(8) . . ?
F5A Sb1 F2 94.2(8) . . ?
F3A Sb1 F1 91.5(9) . . ?
F5A Sb1 F1 85.2(10) . . ?
F2 Sb1 F1 179.0(6) . . ?
F3A Sb1 F6B 117.8(12) . . ?
F5A Sb1 F6B 145.0(13) . . ?
F2 Sb1 F6B 93.3(11) . . ?
F1 Sb1 F6B 86.9(13) . . ?
F3A Sb1 F4B 148.7(13) . . ?
F5A Sb1 F4B 52.4(13) . . ?
F2 Sb1 F4B 89.6(12) . . ?
F1 Sb1 F4B 89.4(12) . . ?
F6B Sb1 F4B 93.5(15) . . ?
F3A Sb1 F5B 56.8(11) . . ?
F5A Sb1 F5B 40.6(10) . . ?
F2 Sb1 F5B 85.7(9) . . ?
F1 Sb1 F5B 94.3(11) . . ?
F6B Sb1 F5B 174.5(13) . . ?
F4B Sb1 F5B 91.9(14) . . ?
F3A Sb1 F6A 90.8(11) . . ?
F5A Sb1 F6A 170.4(11) . . ?
F2 Sb1 F6A 79.7(9) . . ?
F1 Sb1 F6A 100.8(11) . . ?
F6B Sb1 F6A 30.0(11) . . ?
F4B Sb1 F6A 119.8(14) . . ?
F5B Sb1 F6A 144.7(12) . . ?
F3A Sb1 F3B 29.2(8) . . ?
F5A Sb1 F3B 123.6(10) . . ?
F2 Sb1 F3B 97.3(8) . . ?
F1 Sb1 F3B 83.6(8) . . ?
F6B Sb1 F3B 89.2(12) . . ?
F4B Sb1 F3B 172.4(13) . . ?
F5B Sb1 F3B 85.5(11) . . ?
F6A Sb1 F3B 64.9(11) . . ?
F3A Sb1 F4A 172.4(9) . . ?
F5A Sb1 F4A 89.0(9) . . ?
F2 Sb1 F4A 85.0(7) . . ?
F1 Sb1 F4A 94.3(8) . . ?
F6B Sb1 F4A 57.7(12) . . ?
F4B Sb1 F4A 36.6(12) . . ?
F5B Sb1 F4A 127.5(10) . . ?
F6A Sb1 F4A 83.2(10) . . ?
F3B Sb1 F4A 146.9(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 Ir N1 C11 -22.7(12) . . . . ?
C1 Ir N1 C11 -110.6(15) . . . . ?
C3 Ir N1 C11 -60.3(11) . . . . ?
C5 Ir N1 C11 -6.5(17) . . . . ?
O1 Ir N1 C11 165.5(11) . . . . ?
C2 Ir N1 C11 -96.8(11) . . . . ?
Cl1 Ir N1 C11 84.5(10) . . . . ?
C4 Ir N1 C15 163.5(10) . . . . ?
C1 Ir N1 C15 75.6(16) . . . . ?
C3 Ir N1 C15 125.9(10) . . . . ?
C5 Ir N1 C15 179.6(11) . . . . ?
O1 Ir N1 C15 -8.4(10) . . . . ?
C2 Ir N1 C15 89.3(11) . . . . ?
Cl1 Ir N1 C15 -89.4(10) . . . . ?
C4 Ir O1 C16 -126.0(19) . . . . ?
N1 Ir O1 C16 21.2(9) . . . . ?
C1 Ir O1 C16 -133.6(10) . . . . ?
C3 Ir O1 C16 -68.5(11) . . . . ?
C5 Ir O1 C16 -163.6(10) . . . . ?
C2 Ir O1 C16 -93.7(10) . . . . ?
Cl1 Ir O1 C16 110.3(9) . . . . ?
C4 Ir C1 C2 -80.4(9) . . . . ?
N1 Ir C1 C2 19.7(18) . . . . ?
C3 Ir C1 C2 -37.3(8) . . . . ?
C5 Ir C1 C2 -117.8(11) . . . . ?
O1 Ir C1 C2 97.6(8) . . . . ?
Cl1 Ir C1 C2 -177.3(7) . . . . ?
C4 Ir C1 C5 37.4(8) . . . . ?
N1 Ir C1 C5 137.5(12) . . . . ?
C3 Ir C1 C5 80.5(8) . . . . ?
O1 Ir C1 C5 -144.6(7) . . . . ?
C2 Ir C1 C5 117.8(11) . . . . ?
Cl1 Ir C1 C5 -59.5(8) . . . . ?
C4 Ir C1 C6 158.0(13) . . . . ?
N1 Ir C1 C6 -101.9(13) . . . . ?
C3 Ir C1 C6 -158.8(14) . . . . ?
C5 Ir C1 C6 120.6(14) . . . . ?
O1 Ir C1 C6 -23.9(12) . . . . ?
C2 Ir C1 C6 -121.6(17) . . . . ?
Cl1 Ir C1 C6 61.2(13) . . . . ?
C5 C1 C2 C3 -3.4(15) . . . . ?
C6 C1 C2 C3 -177.8(12) . . . . ?
Ir C1 C2 C3 59.1(9) . . . . ?
C5 C1 C2 C7 178.2(11) . . . . ?
C6 C1 C2 C7 4(2) . . . . ?
Ir C1 C2 C7 -119.3(12) . . . . ?
C5 C1 C2 Ir -62.5(9) . . . . ?
C6 C1 C2 Ir 123.1(14) . . . . ?
C4 Ir C2 C3 -37.1(7) . . . . ?
N1 Ir C2 C3 71.4(8) . . . . ?
C1 Ir C2 C3 -117.7(11) . . . . ?
C5 Ir C2 C3 -79.2(8) . . . . ?
O1 Ir C2 C3 150.8(7) . . . . ?
Cl1 Ir C2 C3 -111.8(10) . . . . ?
C4 Ir C2 C1 80.7(9) . . . . ?
N1 Ir C2 C1 -170.8(9) . . . . ?
C3 Ir C2 C1 117.7(11) . . . . ?
C5 Ir C2 C1 38.6(9) . . . . ?
O1 Ir C2 C1 -91.4(9) . . . . ?
Cl1 Ir C2 C1 6.0(15) . . . . ?
C4 Ir C2 C7 -159.8(13) . . . . ?
N1 Ir C2 C7 -51.3(12) . . . . ?
C1 Ir C2 C7 119.6(15) . . . . ?
C3 Ir C2 C7 -122.7(14) . . . . ?
C5 Ir C2 C7 158.1(13) . . . . ?
O1 Ir C2 C7 28.1(11) . . . . ?
Cl1 Ir C2 C7 125.6(9) . . . . ?
C1 C2 C3 C4 0.5(15) . . . . ?
C7 C2 C3 C4 178.9(12) . . . . ?
Ir C2 C3 C4 59.3(10) . . . . ?
C1 C2 C3 C8 178.8(12) . . . . ?
C7 C2 C3 C8 -3(2) . . . . ?
Ir C2 C3 C8 -122.4(13) . . . . ?
C1 C2 C3 Ir -58.8(9) . . . . ?
C7 C2 C3 Ir 119.6(12) . . . . ?
N1 Ir C3 C4 119.6(8) . . . . ?
C1 Ir C3 C4 -81.4(9) . . . . ?
C5 Ir C3 C4 -36.8(8) . . . . ?
O1 Ir C3 C4 -161.7(7) . . . . ?
C2 Ir C3 C4 -119.5(10) . . . . ?
Cl1 Ir C3 C4 20.3(10) . . . . ?
C4 Ir C3 C2 119.5(10) . . . . ?
N1 Ir C3 C2 -120.9(7) . . . . ?
C1 Ir C3 C2 38.0(8) . . . . ?
C5 Ir C3 C2 82.6(8) . . . . ?
O1 Ir C3 C2 -42.3(9) . . . . ?
Cl1 Ir C3 C2 139.8(7) . . . . ?
C4 Ir C3 C8 -120.1(14) . . . . ?
N1 Ir C3 C8 -0.5(11) . . . . ?
C1 Ir C3 C8 158.4(13) . . . . ?
C5 Ir C3 C8 -157.0(13) . . . . ?
O1 Ir C3 C8 78.2(12) . . . . ?
C2 Ir C3 C8 120.4(14) . . . . ?
Cl1 Ir C3 C8 -99.8(10) . . . . ?
C2 C3 C4 C5 2.8(17) . . . . ?
C8 C3 C4 C5 -175.5(12) . . . . ?
Ir C3 C4 C5 64.7(11) . . . . ?
C2 C3 C4 C9 174.1(11) . . . . ?
C8 C3 C4 C9 -4(2) . . . . ?
Ir C3 C4 C9 -124.0(12) . . . . ?
C2 C3 C4 Ir -61.9(10) . . . . ?
C8 C3 C4 Ir 119.9(13) . . . . ?
N1 Ir C4 C5 168.4(8) . . . . ?
C1 Ir C4 C5 -39.2(9) . . . . ?
C3 Ir C4 C5 -118.6(12) . . . . ?
O1 Ir C4 C5 -47(2) . . . . ?
C2 Ir C4 C5 -82.3(9) . . . . ?
Cl1 Ir C4 C5 73.6(9) . . . . ?
N1 Ir C4 C3 -73.0(8) . . . . ?
C1 Ir C4 C3 79.4(8) . . . . ?
C5 Ir C4 C3 118.6(12) . . . . ?
O1 Ir C4 C3 71(2) . . . . ?
C2 Ir C4 C3 36.3(7) . . . . ?
Cl1 Ir C4 C3 -167.8(7) . . . . ?
N1 Ir C4 C9 48.4(11) . . . . ?
C1 Ir C4 C9 -159.2(12) . . . . ?
C3 Ir C4 C9 121.4(13) . . . . ?
C5 Ir C4 C9 -120.0(14) . . . . ?
O1 Ir C4 C9 -167.3(13) . . . . ?
C2 Ir C4 C9 157.8(12) . . . . ?
Cl1 Ir C4 C9 -46.4(10) . . . . ?
C3 C4 C5 C10 178.1(13) . . . . ?
C9 C4 C5 C10 7(2) . . . . ?
Ir C4 C5 C10 -118.2(15) . . . . ?
C3 C4 C5 C1 -4.7(17) . . . . ?
C9 C4 C5 C1 -176.2(11) . . . . ?
Ir C4 C5 C1 58.9(9) . . . . ?
C3 C4 C5 Ir -63.6(11) . . . . ?
C9 C4 C5 Ir 124.8(12) . . . . ?
C2 C1 C5 C4 5.0(16) . . . . ?
C6 C1 C5 C4 179.4(12) . . . . ?
Ir C1 C5 C4 -58.4(10) . . . . ?
C2 C1 C5 C10 -177.6(12) . . . . ?
C6 C1 C5 C10 -3(2) . . . . ?
Ir C1 C5 C10 119.0(13) . . . . ?
C2 C1 C5 Ir 63.4(10) . . . . ?
C6 C1 C5 Ir -122.2(13) . . . . ?
N1 Ir C5 C4 -23.7(16) . . . . ?
C1 Ir C5 C4 117.0(12) . . . . ?
C3 Ir C5 C4 37.5(8) . . . . ?
O1 Ir C5 C4 166.7(7) . . . . ?
C2 Ir C5 C4 79.6(9) . . . . ?
Cl1 Ir C5 C4 -113.1(8) . . . . ?
C4 Ir C5 C10 124.7(16) . . . . ?
N1 Ir C5 C10 101.0(13) . . . . ?
C1 Ir C5 C10 -118.3(14) . . . . ?
C3 Ir C5 C10 162.2(14) . . . . ?
O1 Ir C5 C10 -68.6(14) . . . . ?
C2 Ir C5 C10 -155.7(13) . . . . ?
Cl1 Ir C5 C10 11.7(11) . . . . ?
C4 Ir C5 C1 -117.0(12) . . . . ?
N1 Ir C5 C1 -140.7(10) . . . . ?
C3 Ir C5 C1 -79.5(8) . . . . ?
O1 Ir C5 C1 49.7(9) . . . . ?
C2 Ir C5 C1 -37.4(7) . . . . ?
Cl1 Ir C5 C1 129.9(7) . . . . ?
C15 N1 C11 C12 -3(2) . . . . ?
Ir N1 C11 C12 -177.1(12) . . . . ?
N1 C11 C12 C13 1(3) . . . . ?
C11 C12 C13 C14 0(3) . . . . ?
C12 C13 C14 C15 2(3) . . . . ?
C11 N1 C15 C14 5(2) . . . . ?
Ir N1 C15 C14 179.3(11) . . . . ?
C11 N1 C15 C16 -179.3(13) . . . . ?
Ir N1 C15 C16 -5.5(16) . . . . ?
C13 C14 C15 N1 -5(2) . . . . ?
C13 C14 C15 C16 -179.7(14) . . . . ?
Ir O1 C16 C15 -29.9(14) . . . . ?
Ir O1 C16 C17 93.8(11) . . . . ?
N1 C15 C16 O1 23.5(17) . . . . ?
C14 C15 C16 O1 -161.3(14) . . . . ?
N1 C15 C16 C17 -97.5(15) . . . . ?
C14 C15 C16 C17 77.6(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        28.60
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         2.674
_refine_diff_density_min         -3.204
_refine_diff_density_rms         0.271
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
_chemical_compound_source        'synthesis in the lab'
_database_code_depnum_ccdc_archive 'CCDC 1014597'
#######################################################################
#
#                 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_cmpnd_4a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H39 N2 O3 P Rh, 2(F6 Sb)'
_chemical_formula_sum            'C38 H39 F12 N2 O3 P Rh Sb2'
_chemical_formula_weight         1177.09
_chemical_absolute_configuration rmad

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2'
_symmetry_space_group_name_Hall  'C 2y'

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

_cell_length_a                   32.966(2)
_cell_length_b                   12.6937(8)
_cell_length_c                   23.6444(15)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 124.2590(10)
_cell_angle_gamma                90.000(5)
_cell_volume                     8177.5(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    48455
_cell_measurement_theta_min      1.25
_cell_measurement_theta_max      27.2

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.056
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4600
_exptl_absorpt_coefficient_mu    1.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   
;
 SADABS: Area-Detector Absorption Correction (1996) Bruker-AXS
 within SAINT+ package, v. 6.45.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_decay_%        0
_diffrn_reflns_number            48455
_diffrn_reflns_av_R_equivalents  0.1124
_diffrn_reflns_av_sigmaI/netI    0.1572
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.25
_diffrn_reflns_theta_max         27.20
_reflns_number_total             17876
_reflns_number_gt                11574
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART v. 5.611 (Bruker AXS, 2000)'
_computing_cell_refinement       'SAINT+ v. 5.65 (Bruker AXS, 2003)'
_computing_data_reduction        'SAINT+ v. 5.65 (Bruker AXS, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP program, SHELXTL v.6.12, Bruker2000'
_computing_publication_material  'XCIF program, SHELXTL v 6.12, BrukerAXS'

_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.

Several crystals were tested before selecting the one used for data collection. 
In general, they were slightly twinned samples with highly irregular mosaic
 structure. Eventually, a very weak diffracting crystal was selected.

 Asymetric unit contains two metal complexes and four SbF6 counterions. Due to the 
 large number of independent atoms, compared to unique reflexions 
 with I/sigma >2, most of the atoms have been refined with isotropic thermal 
 parameters.
 
 Hydrogen atoms have been calculated and refined, riding to their bounded 
 carbon atoms. Position of the hydrogen toms bounded to O1 and O51 atoms have 
 been calculated with XHYDEX program. Distance OH have been fixed to the mean 
 distance observed in the Cambridge Structural Data Base for these transition 
 metal complexes.  

 The highest residual density peak and the deepest hole are located within 
 1 A around antimony atoms. They have no chemical sence.
;

_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)+(0.0627P)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    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   0.00(3)
_refine_ls_number_reflns         17876
_refine_ls_number_parameters     671
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0736
_refine_ls_wR_factor_ref         0.1574
_refine_ls_wR_factor_gt          0.1367
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.024
_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
Rh1 Rh 0.85992(4) 0.08555(7) 0.67978(5) 0.0186(2) Uani 1 1 d . . .
P1 P 0.85491(12) 0.1181(2) 0.77018(15) 0.0183(7) Uani 1 1 d . . .
N2 N 0.8318(4) 0.2264(8) 0.7715(5) 0.022(2) Uani 1 1 d . . .
N1 N 0.9121(4) -0.0329(8) 0.7379(5) 0.021(2) Uani 1 1 d . . .
O1 O 0.9284(3) 0.1678(7) 0.7276(4) 0.031(2) Uani 1 1 d . . .
O2 O 0.8239(3) 0.0394(6) 0.7841(4) 0.020(2) Uiso 1 1 d . . .
O3 O 0.9095(3) 0.1043(6) 0.8369(4) 0.0192(18) Uiso 1 1 d . . .
C1 C 0.7909(4) 0.0230(10) 0.6008(6) 0.019(3) Uiso 1 1 d . . .
C2 C 0.7864(4) 0.1352(10) 0.5990(6) 0.018(2) Uiso 1 1 d . . .
C3 C 0.8199(5) 0.1784(10) 0.5877(6) 0.022(3) Uiso 1 1 d . . .
C4 C 0.8423(5) 0.0933(11) 0.5753(6) 0.030(3) Uiso 1 1 d . . .
C5 C 0.8242(5) -0.0013(10) 0.5819(6) 0.022(3) Uiso 1 1 d . . .
C6 C 0.7593(5) -0.0508(12) 0.6051(7) 0.038(4) Uiso 1 1 d . . .
H6A H 0.7281 -0.0572 0.5602 0.057 Uiso 1 1 calc R . .
H6B H 0.7529 -0.0253 0.6386 0.057 Uiso 1 1 calc R . .
H6C H 0.7753 -0.1198 0.6195 0.057 Uiso 1 1 calc R . .
C7 C 0.7494(5) 0.1937(10) 0.6035(7) 0.028(3) Uiso 1 1 d . . .
H7A H 0.7611 0.2655 0.6196 0.043 Uiso 1 1 calc R . .
H7B H 0.7441 0.1579 0.6356 0.043 Uiso 1 1 calc R . .
H7C H 0.7184 0.1964 0.5582 0.043 Uiso 1 1 calc R . .
C8 C 0.8263(6) 0.2929(11) 0.5787(8) 0.040(4) Uiso 1 1 d . . .
H8A H 0.8110 0.3078 0.5300 0.060 Uiso 1 1 calc R . .
H8B H 0.8614 0.3096 0.6043 0.060 Uiso 1 1 calc R . .
H8C H 0.8107 0.3360 0.5958 0.060 Uiso 1 1 calc R . .
C9 C 0.8803(5) 0.1097(11) 0.5595(7) 0.041(4) Uiso 1 1 d . . .
H9A H 0.8989 0.0445 0.5686 0.061 Uiso 1 1 calc R . .
H9B H 0.9027 0.1663 0.5885 0.061 Uiso 1 1 calc R . .
H9C H 0.8639 0.1291 0.5113 0.061 Uiso 1 1 calc R . .
C10 C 0.8364(5) -0.1066(10) 0.5716(7) 0.027(3) Uiso 1 1 d . . .
H10A H 0.8145 -0.1258 0.5232 0.041 Uiso 1 1 calc R . .
H10B H 0.8325 -0.1571 0.5995 0.041 Uiso 1 1 calc R . .
H10C H 0.8705 -0.1078 0.5851 0.041 Uiso 1 1 calc R . .
C11 C 0.9003(4) -0.1313(9) 0.7397(6) 0.017(3) Uiso 1 1 d . . .
H11 H 0.8665 -0.1485 0.7174 0.020 Uiso 1 1 calc R . .
C12 C 0.9337(5) -0.2090(11) 0.7717(7) 0.028(3) Uiso 1 1 d . . .
H12 H 0.9241 -0.2801 0.7701 0.034 Uiso 1 1 calc R . .
C13 C 0.9824(6) -0.1808(12) 0.8067(8) 0.041(4) Uiso 1 1 d . . .
H13 H 1.0072 -0.2330 0.8300 0.050 Uiso 1 1 calc R . .
C14 C 0.9952(5) -0.0793(11) 0.8080(7) 0.034(3) Uiso 1 1 d . . .
H14 H 1.0288 -0.0598 0.8329 0.040 Uiso 1 1 calc R . .
C15 C 0.9588(5) -0.0033(10) 0.7728(6) 0.024(3) Uiso 1 1 d . . .
C16 C 0.9711(5) 0.1051(11) 0.7735(7) 0.036(3) Uiso 1 1 d . . .
H16 H 1.0035 0.1324 0.8010 0.043 Uiso 1 1 calc R . .
C18 C 0.8387(5) 0.3240(10) 0.7464(7) 0.029(3) Uiso 1 1 d . . .
H18A H 0.8090 0.3673 0.7265 0.044 Uiso 1 1 calc R . .
H18B H 0.8449 0.3086 0.7113 0.044 Uiso 1 1 calc R . .
H18C H 0.8667 0.3622 0.7843 0.044 Uiso 1 1 calc R . .
C19 C 0.8105(5) 0.2472(10) 0.8100(6) 0.025(3) Uiso 1 1 d . . .
H19A H 0.8288 0.3038 0.8430 0.037 Uiso 1 1 calc R . .
H19B H 0.8121 0.1832 0.8344 0.037 Uiso 1 1 calc R . .
H19C H 0.7761 0.2685 0.7785 0.037 Uiso 1 1 calc R . .
C20 C 0.8432(4) -0.0528(9) 0.8233(6) 0.018(3) Uiso 1 1 d . . .
C21 C 0.8215(5) -0.1471(9) 0.7880(7) 0.023(3) Uiso 1 1 d . . .
H21 H 0.7951 -0.1470 0.7410 0.028 Uiso 1 1 calc R . .
C22 C 0.8393(5) -0.2362(10) 0.8225(6) 0.023(3) Uiso 1 1 d . . .
H22 H 0.8245 -0.3005 0.7995 0.028 Uiso 1 1 calc R . .
C23 C 0.8783(5) -0.2404(10) 0.8899(7) 0.029(3) Uiso 1 1 d . . .
C24 C 0.9014(5) -0.3331(11) 0.9249(7) 0.032(3) Uiso 1 1 d . . .
H24 H 0.8874 -0.3980 0.9020 0.038 Uiso 1 1 calc R . .
C25 C 0.9416(5) -0.3371(12) 0.9879(7) 0.040(4) Uiso 1 1 d . . .
H25 H 0.9557 -0.4032 1.0084 0.048 Uiso 1 1 calc R . .
C26 C 0.9632(6) -0.2450(11) 1.0239(8) 0.041(4) Uiso 1 1 d . . .
H26 H 0.9917 -0.2472 1.0694 0.050 Uiso 1 1 calc R . .
C27 C 0.9424(5) -0.1494(10) 0.9923(6) 0.023(3) Uiso 1 1 d . . .
H27 H 0.9571 -0.0856 1.0162 0.028 Uiso 1 1 calc R . .
C28 C 0.8999(5) -0.1459(10) 0.9252(7) 0.025(3) Uiso 1 1 d . . .
C29 C 0.8799(4) -0.0466(10) 0.8911(6) 0.020(3) Uiso 1 1 d . . .
C30 C 0.9140(5) 0.1291(10) 0.8991(6) 0.026(3) Uiso 1 1 d . . .
C31 C 0.8987(5) 0.0564(10) 0.9245(6) 0.022(3) Uiso 1 1 d . . .
C32 C 0.8985(4) 0.0862(9) 0.9840(5) 0.015(2) Uiso 1 1 d . . .
C33 C 0.8787(4) 0.0250(9) 1.0106(6) 0.016(3) Uiso 1 1 d . . .
H33 H 0.8653 -0.0422 0.9914 0.019 Uiso 1 1 calc R . .
C34 C 0.8782(4) 0.0606(9) 1.0643(6) 0.018(3) Uiso 1 1 d . . .
H34 H 0.8646 0.0167 1.0822 0.022 Uiso 1 1 calc R . .
C35 C 0.8971(4) 0.1604(8) 1.0950(5) 0.014(2) Uiso 1 1 d . . .
H35 H 0.8970 0.1836 1.1331 0.016 Uiso 1 1 calc R . .
C36 C 0.9149(5) 0.2197(10) 1.0674(6) 0.024(3) Uiso 1 1 d . . .
H36 H 0.9264 0.2881 1.0859 0.028 Uiso 1 1 calc R . .
C37 C 0.9180(4) 0.1892(9) 1.0133(6) 0.017(3) Uiso 1 1 d . . .
C38 C 0.9360(5) 0.2553(10) 0.9849(7) 0.027(3) Uiso 1 1 d . . .
H38 H 0.9501 0.3214 1.0057 0.033 Uiso 1 1 calc R . .
C39 C 0.9337(5) 0.2266(10) 0.9286(6) 0.026(3) Uiso 1 1 d . . .
H39 H 0.9455 0.2724 0.9091 0.031 Uiso 1 1 calc R . .
Rh51 Rh 0.64804(4) 0.13705(7) 0.81204(4) 0.0174(2) Uani 1 1 d . . .
P51 P 0.65748(12) 0.1844(3) 0.72527(15) 0.0195(7) Uani 1 1 d . . .
N52 N 0.6785(4) 0.2981(8) 0.7258(5) 0.022(2) Uani 1 1 d . . .
N51 N 0.5981(4) 0.0247(7) 0.7476(5) 0.018(2) Uani 1 1 d . . .
O51 O 0.5797(3) 0.2217(6) 0.7585(4) 0.022(2) Uani 1 1 d . . .
O52 O 0.6903(3) 0.1148(6) 0.7092(4) 0.0208(19) Uiso 1 1 d . . .
O53 O 0.6031(3) 0.1666(6) 0.6572(4) 0.0201(19) Uiso 1 1 d . . .
C51 C 0.6558(4) 0.1363(10) 0.9102(6) 0.020(3) Uiso 1 1 d . . .
C52 C 0.6829(5) 0.2222(9) 0.9073(6) 0.021(3) Uiso 1 1 d . . .
C53 C 0.7196(5) 0.1804(10) 0.9022(6) 0.021(3) Uiso 1 1 d . . .
C54 C 0.7131(4) 0.0686(9) 0.8961(6) 0.020(3) Uiso 1 1 d . . .
C55 C 0.6749(5) 0.0419(10) 0.9044(6) 0.022(3) Uiso 1 1 d . . .
C56 C 0.6143(5) 0.1488(11) 0.9188(7) 0.032(3) Uiso 1 1 d . . .
H56A H 0.5911 0.0905 0.8959 0.048 Uiso 1 1 calc R . .
H56B H 0.5975 0.2157 0.8985 0.048 Uiso 1 1 calc R . .
H56C H 0.6273 0.1483 0.9676 0.048 Uiso 1 1 calc R . .
C57 C 0.6744(5) 0.3345(10) 0.9170(7) 0.030(3) Uiso 1 1 d . . .
H57A H 0.6822 0.3439 0.9633 0.045 Uiso 1 1 calc R . .
H57B H 0.6399 0.3528 0.8834 0.045 Uiso 1 1 calc R . .
H57C H 0.6955 0.3803 0.9107 0.045 Uiso 1 1 calc R . .
C58 C 0.7601(5) 0.2383(10) 0.9080(6) 0.023(3) Uiso 1 1 d . . .
H58A H 0.7549 0.3141 0.9090 0.034 Uiso 1 1 calc R . .
H58B H 0.7614 0.2219 0.8686 0.034 Uiso 1 1 calc R . .
H58C H 0.7911 0.2176 0.9502 0.034 Uiso 1 1 calc R . .
C59 C 0.7476(5) -0.0077(10) 0.8965(6) 0.027(3) Uiso 1 1 d . . .
H59A H 0.7737 -0.0257 0.9439 0.040 Uiso 1 1 calc R . .
H59B H 0.7622 0.0242 0.8741 0.040 Uiso 1 1 calc R . .
H59C H 0.7298 -0.0716 0.8718 0.040 Uiso 1 1 calc R . .
C60 C 0.6594(5) -0.0626(10) 0.9097(6) 0.026(3) Uiso 1 1 d . . .
H60A H 0.6748 -0.0802 0.9580 0.039 Uiso 1 1 calc R . .
H60B H 0.6693 -0.1142 0.8889 0.039 Uiso 1 1 calc R . .
H60C H 0.6236 -0.0639 0.8858 0.039 Uiso 1 1 calc R . .
C61 C 0.6097(5) -0.0755(10) 0.7430(7) 0.029(3) Uiso 1 1 d . . .
H61 H 0.6434 -0.0948 0.7674 0.035 Uiso 1 1 calc R . .
C62 C 0.5747(5) -0.1505(11) 0.7042(7) 0.028(3) Uiso 1 1 d . . .
H62 H 0.5842 -0.2212 0.7045 0.034 Uiso 1 1 calc R . .
C63 C 0.5259(5) -0.1233(10) 0.6652(7) 0.027(3) Uiso 1 1 d . . .
H63 H 0.5011 -0.1738 0.6378 0.033 Uiso 1 1 calc R . .
C64 C 0.5146(5) -0.0202(9) 0.6673(6) 0.024(3) Uiso 1 1 d . . .
H64 H 0.4813 0.0018 0.6403 0.029 Uiso 1 1 calc R . .
C65 C 0.5508(4) 0.0522(9) 0.7081(6) 0.019(3) Uiso 1 1 d . . .
C66 C 0.5383(5) 0.1621(10) 0.7092(6) 0.027(3) Uiso 1 1 d . . .
H66 H 0.5061 0.1902 0.6803 0.032 Uiso 1 1 calc R . .
C68 C 0.6771(5) 0.3851(11) 0.7655(7) 0.034(3) Uiso 1 1 d . . .
H68A H 0.7099 0.4159 0.7948 0.052 Uiso 1 1 calc R . .
H68B H 0.6664 0.3584 0.7940 0.052 Uiso 1 1 calc R . .
H68C H 0.6541 0.4390 0.7342 0.052 Uiso 1 1 calc R . .
C69 C 0.6868(5) 0.3335(10) 0.6744(7) 0.030(3) Uiso 1 1 d . . .
H69A H 0.6613 0.3840 0.6436 0.045 Uiso 1 1 calc R . .
H69B H 0.6858 0.2729 0.6480 0.045 Uiso 1 1 calc R . .
H69C H 0.7191 0.3675 0.6972 0.045 Uiso 1 1 calc R . .
C70 C 0.6745(4) 0.0144(10) 0.6821(6) 0.018(3) Uiso 1 1 d . . .
C71 C 0.7039(5) -0.0715(9) 0.7227(6) 0.020(3) Uiso 1 1 d . . .
H71 H 0.7332 -0.0586 0.7664 0.024 Uiso 1 1 calc R . .
C72 C 0.6911(5) -0.1698(10) 0.7007(7) 0.025(3) Uiso 1 1 d . . .
H72 H 0.7117 -0.2265 0.7282 0.030 Uiso 1 1 calc R . .
C73 C 0.6473(5) -0.1906(9) 0.6370(6) 0.021(3) Uiso 1 1 d . . .
C74 C 0.6312(5) -0.2955(10) 0.6162(7) 0.030(3) Uiso 1 1 d . . .
H74 H 0.6507 -0.3531 0.6439 0.036 Uiso 1 1 calc R . .
C75 C 0.5875(5) -0.3119(10) 0.5561(6) 0.027(3) Uiso 1 1 d . . .
H75 H 0.5764 -0.3821 0.5419 0.033 Uiso 1 1 calc R . .
C76 C 0.5581(5) -0.2275(9) 0.5138(6) 0.021(3) Uiso 1 1 d . . .
H76 H 0.5271 -0.2411 0.4726 0.025 Uiso 1 1 calc R . .
C77 C 0.5738(4) -0.1299(9) 0.5318(6) 0.017(3) Uiso 1 1 d . . .
H77 H 0.5543 -0.0741 0.5018 0.020 Uiso 1 1 calc R . .
C78 C 0.6191(5) -0.1050(9) 0.5949(6) 0.020(3) Uiso 1 1 d . . .
C79 C 0.6343(4) -0.0013(9) 0.6155(6) 0.019(3) Uiso 1 1 d . . .
C80 C 0.5940(4) 0.1718(9) 0.5926(6) 0.015(3) Uiso 1 1 d . . .
C81 C 0.6105(4) 0.0902(9) 0.5726(6) 0.018(2) Uiso 1 1 d . . .
C82 C 0.6052(4) 0.1021(9) 0.5085(6) 0.017(2) Uiso 1 1 d . . .
C83 C 0.6259(4) 0.0295(8) 0.4868(5) 0.012(2) Uiso 1 1 d . . .
H83 H 0.6419 -0.0317 0.5133 0.014 Uiso 1 1 calc R . .
C84 C 0.6231(5) 0.0464(10) 0.4283(6) 0.023(3) Uiso 1 1 d . . .
H84 H 0.6366 -0.0038 0.4136 0.027 Uiso 1 1 calc R . .
C85 C 0.6004(4) 0.1377(10) 0.3890(6) 0.023(3) Uiso 1 1 d . . .
H85 H 0.5994 0.1494 0.3485 0.027 Uiso 1 1 calc R . .
C86 C 0.5799(4) 0.2093(9) 0.4088(6) 0.019(3) Uiso 1 1 d . . .
H86 H 0.5638 0.2698 0.3815 0.023 Uiso 1 1 calc R . .
C87 C 0.5824(4) 0.1939(9) 0.4693(6) 0.019(3) Uiso 1 1 d . . .
C88 C 0.5644(5) 0.2680(10) 0.4923(7) 0.028(3) Uiso 1 1 d . . .
H88 H 0.5470 0.3268 0.4640 0.033 Uiso 1 1 calc R . .
C89 C 0.5708(4) 0.2600(9) 0.5538(6) 0.021(3) Uiso 1 1 d . . .
H89 H 0.5595 0.3137 0.5698 0.025 Uiso 1 1 calc R . .
Sb1 Sb 0.73162(3) 0.64466(7) 0.88523(4) 0.0238(2) Uani 1 1 d . . .
F1 F 0.7693(3) 0.5311(6) 0.9376(4) 0.053(3) Uani 1 1 d . . .
F2 F 0.6934(3) 0.7579(6) 0.8331(4) 0.037(2) Uani 1 1 d . . .
F3 F 0.7221(3) 0.6827(6) 0.9526(4) 0.040(2) Uani 1 1 d . . .
F4 F 0.7416(3) 0.6081(6) 0.8190(4) 0.039(2) Uani 1 1 d . . .
F5 F 0.7865(3) 0.7301(7) 0.9266(4) 0.042(2) Uani 1 1 d . . .
F6 F 0.6767(3) 0.5604(6) 0.8459(4) 0.0326(19) Uani 1 1 d . . .
Sb2 Sb 0.77284(3) 0.59614(7) 0.62461(4) 0.0265(2) Uani 1 1 d . . .
F7 F 0.8150(3) 0.7075(7) 0.6673(5) 0.051(3) Uani 1 1 d . . .
F8 F 0.7318(4) 0.4827(8) 0.5814(4) 0.073(3) Uani 1 1 d . . .
F9 F 0.7739(3) 0.6232(8) 0.5479(4) 0.060(3) Uani 1 1 d . . .
F10 F 0.7724(3) 0.5686(8) 0.7002(4) 0.054(3) Uani 1 1 d . . .
F11 F 0.7214(4) 0.6854(8) 0.5902(6) 0.071(3) Uani 1 1 d . . .
F12 F 0.8263(3) 0.5085(7) 0.6579(5) 0.056(3) Uani 1 1 d . . .
Sb3 Sb 0.97824(4) 0.45286(7) 0.80773(5) 0.0290(2) Uani 1 1 d . . .
F13 F 1.0221(4) 0.4714(8) 0.9001(5) 0.085(4) Uani 1 1 d . . .
F14 F 0.9349(3) 0.4229(10) 0.7152(4) 0.077(4) Uani 1 1 d . . .
F15 F 0.9318(3) 0.5161(7) 0.8132(4) 0.0498(16) Uani 1 1 d . . .
F16 F 1.0279(3) 0.3894(7) 0.8053(4) 0.0498(16) Uani 1 1 d . . .
F17 F 0.9932(4) 0.5810(7) 0.7872(6) 0.075(3) Uani 1 1 d . . .
F18 F 0.9617(4) 0.3215(6) 0.8249(5) 0.057(3) Uani 1 1 d . . .
Sb4 Sb 0.53159(3) 0.50992(6) 0.66794(4) 0.0247(2) Uani 1 1 d . . .
F19 F 0.5034(3) 0.6369(7) 0.6631(6) 0.071(3) Uani 1 1 d . . .
F20 F 0.5577(4) 0.3784(7) 0.6711(5) 0.054(3) Uani 1 1 d . . .
F21 F 0.4786(3) 0.4401(6) 0.6581(4) 0.040(2) Uani 1 1 d . . .
F22 F 0.5854(3) 0.5752(7) 0.6787(4) 0.040(2) Uani 1 1 d . . .
F23 F 0.4994(4) 0.5075(8) 0.5737(4) 0.070(3) Uani 1 1 d . . .
F24 F 0.5620(3) 0.5019(8) 0.7615(4) 0.055(3) Uani 1 1 d . . .
H1 H 0.9231 0.2313 0.7042 0.066 Uiso 1 1 d . . .
H51 H 0.5847 0.2863 0.7809 0.066 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
Rh1 N1 2.108(10) . ?
Rh1 C1 2.124(12) . ?
Rh1 O1 2.143(9) . ?
Rh1 C3 2.153(12) . ?
Rh1 C2 2.169(11) . ?
Rh1 C4 2.198(13) . ?
Rh1 C5 2.211(12) . ?
Rh1 P1 2.273(3) . ?
P1 N2 1.580(11) . ?
P1 O2 1.592(9) . ?
P1 O3 1.601(8) . ?
N2 C18 1.446(15) . ?
N2 C19 1.453(15) . ?
N1 C11 1.317(14) . ?
N1 C15 1.328(15) . ?
O1 C16 1.438(16) . ?
O2 C20 1.404(14) . ?
O3 C30 1.429(14) . ?
C1 C5 1.432(17) . ?
C1 C2 1.430(16) . ?
C1 C6 1.449(17) . ?
C2 C3 1.385(16) . ?
C2 C7 1.484(17) . ?
C3 C4 1.430(18) . ?
C3 C8 1.500(18) . ?
C4 C5 1.388(17) . ?
C4 C9 1.509(18) . ?
C5 C10 1.456(16) . ?
C11 C12 1.351(17) . ?
C12 C13 1.376(19) . ?
C13 C14 1.350(19) . ?
C14 C15 1.392(18) . ?
C15 C16 1.431(17) . ?
C20 C29 1.361(15) . ?
C20 C21 1.404(16) . ?
C21 C22 1.322(16) . ?
C22 C23 1.375(17) . ?
C23 C24 1.393(18) . ?
C23 C28 1.404(18) . ?
C24 C25 1.325(18) . ?
C25 C26 1.38(2) . ?
C26 C27 1.387(18) . ?
C27 C28 1.407(17) . ?
C28 C29 1.440(17) . ?
C29 C31 1.473(17) . ?
C30 C31 1.344(17) . ?
C30 C39 1.390(17) . ?
C31 C32 1.459(16) . ?
C32 C33 1.376(15) . ?
C32 C37 1.449(15) . ?
C33 C34 1.356(15) . ?
C34 C35 1.418(15) . ?
C35 C36 1.331(16) . ?
C36 C37 1.393(16) . ?
C37 C38 1.401(17) . ?
C38 C39 1.339(17) . ?
Rh51 N51 2.060(10) . ?
Rh51 C54 2.122(12) . ?
Rh51 O51 2.149(8) . ?
Rh51 C52 2.156(12) . ?
Rh51 C53 2.180(12) . ?
Rh51 C51 2.188(11) . ?
Rh51 C55 2.199(12) . ?
Rh51 P51 2.321(3) . ?
P51 N52 1.598(11) . ?
P51 O52 1.600(8) . ?
P51 O53 1.614(8) . ?
N52 C69 1.459(15) . ?
N52 C68 1.466(16) . ?
N51 C65 1.335(14) . ?
N51 C61 1.350(15) . ?
O51 C66 1.416(15) . ?
O52 C70 1.389(14) . ?
O53 C80 1.385(13) . ?
C51 C55 1.396(16) . ?
C51 C52 1.435(17) . ?
C51 C56 1.498(16) . ?
C52 C53 1.389(17) . ?
C52 C57 1.494(17) . ?
C53 C54 1.430(16) . ?
C53 C58 1.460(17) . ?
C54 C55 1.419(17) . ?
C54 C59 1.492(16) . ?
C55 C60 1.452(17) . ?
C61 C62 1.374(17) . ?
C62 C63 1.374(17) . ?
C63 C64 1.369(16) . ?
C64 C65 1.380(16) . ?
C65 C66 1.459(17) . ?
C70 C79 1.388(15) . ?
C70 C71 1.416(16) . ?
C71 C72 1.326(16) . ?
C72 C73 1.407(17) . ?
C73 C78 1.411(16) . ?
C73 C74 1.415(17) . ?
C74 C75 1.355(17) . ?
C75 C76 1.413(17) . ?
C76 C77 1.318(16) . ?
C77 C78 1.431(16) . ?
C78 C79 1.396(16) . ?
C79 C81 1.447(16) . ?
C80 C81 1.370(15) . ?
C80 C89 1.375(16) . ?
C81 C82 1.432(15) . ?
C82 C83 1.404(15) . ?
C82 C87 1.414(15) . ?
C83 C84 1.349(15) . ?
C84 C85 1.408(17) . ?
C85 C86 1.364(16) . ?
C86 C87 1.397(16) . ?
C87 C88 1.378(17) . ?
C88 C89 1.350(16) . ?
Sb1 F4 1.832(7) . ?
Sb1 F6 1.842(7) . ?
Sb1 F5 1.848(8) . ?
Sb1 F1 1.850(7) . ?
Sb1 F2 1.851(7) . ?
Sb1 F3 1.852(7) . ?
Sb2 F11 1.808(10) . ?
Sb2 F10 1.830(8) . ?
Sb2 F7 1.835(8) . ?
Sb2 F8 1.841(9) . ?
Sb2 F12 1.844(8) . ?
Sb2 F9 1.866(8) . ?
Sb3 F15 1.795(9) . ?
Sb3 F13 1.833(9) . ?
Sb3 F17 1.843(9) . ?
Sb3 F16 1.854(9) . ?
Sb3 F14 1.858(8) . ?
Sb3 F18 1.869(8) . ?
Sb4 F19 1.831(8) . ?
Sb4 F22 1.841(8) . ?
Sb4 F24 1.847(8) . ?
Sb4 F23 1.851(8) . ?
Sb4 F21 1.852(8) . ?
Sb4 F20 1.861(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Rh1 C1 112.5(4) . . ?
N1 Rh1 O1 76.8(4) . . ?
C1 Rh1 O1 159.2(4) . . ?
N1 Rh1 C3 149.3(4) . . ?
C1 Rh1 C3 64.7(5) . . ?
O1 Rh1 C3 97.5(4) . . ?
N1 Rh1 C2 151.4(4) . . ?
C1 Rh1 C2 38.9(4) . . ?
O1 Rh1 C2 130.3(4) . . ?
C3 Rh1 C2 37.4(4) . . ?
N1 Rh1 C4 111.5(4) . . ?
C1 Rh1 C4 63.5(5) . . ?
O1 Rh1 C4 96.0(4) . . ?
C3 Rh1 C4 38.4(5) . . ?
C2 Rh1 C4 62.6(5) . . ?
N1 Rh1 C5 94.9(4) . . ?
C1 Rh1 C5 38.5(4) . . ?
O1 Rh1 C5 125.3(4) . . ?
C3 Rh1 C5 63.4(4) . . ?
C2 Rh1 C5 63.3(4) . . ?
C4 Rh1 C5 36.7(5) . . ?
N1 Rh1 P1 88.9(3) . . ?
C1 Rh1 P1 106.7(3) . . ?
O1 Rh1 P1 91.6(2) . . ?
C3 Rh1 P1 121.6(3) . . ?
C2 Rh1 P1 98.0(3) . . ?
C4 Rh1 P1 159.3(4) . . ?
C5 Rh1 P1 142.9(3) . . ?
N2 P1 O2 99.7(5) . . ?
N2 P1 O3 111.3(5) . . ?
O2 P1 O3 103.0(4) . . ?
N2 P1 Rh1 117.9(4) . . ?
O2 P1 Rh1 118.4(3) . . ?
O3 P1 Rh1 105.7(3) . . ?
C18 N2 C19 110.2(10) . . ?
C18 N2 P1 123.3(9) . . ?
C19 N2 P1 125.4(8) . . ?
C11 N1 C15 120.6(11) . . ?
C11 N1 Rh1 123.3(8) . . ?
C15 N1 Rh1 116.0(8) . . ?
C16 O1 Rh1 114.9(8) . . ?
C20 O2 P1 123.6(7) . . ?
C30 O3 P1 113.4(7) . . ?
C5 C1 C2 106.9(11) . . ?
C5 C1 C6 126.4(12) . . ?
C2 C1 C6 125.4(12) . . ?
C5 C1 Rh1 74.0(7) . . ?
C2 C1 Rh1 72.2(7) . . ?
C6 C1 Rh1 129.5(9) . . ?
C3 C2 C1 108.7(11) . . ?
C3 C2 C7 126.3(12) . . ?
C1 C2 C7 124.9(11) . . ?
C3 C2 Rh1 70.7(7) . . ?
C1 C2 Rh1 68.9(7) . . ?
C7 C2 Rh1 129.7(8) . . ?
C2 C3 C4 107.4(11) . . ?
C2 C3 C8 127.0(12) . . ?
C4 C3 C8 124.9(12) . . ?
C2 C3 Rh1 71.9(7) . . ?
C4 C3 Rh1 72.5(7) . . ?
C8 C3 Rh1 128.2(9) . . ?
C5 C4 C3 109.0(11) . . ?
C5 C4 C9 128.1(13) . . ?
C3 C4 C9 122.9(12) . . ?
C5 C4 Rh1 72.1(7) . . ?
C3 C4 Rh1 69.1(7) . . ?
C9 C4 Rh1 123.6(9) . . ?
C4 C5 C1 107.6(11) . . ?
C4 C5 C10 126.8(12) . . ?
C1 C5 C10 125.6(11) . . ?
C4 C5 Rh1 71.1(7) . . ?
C1 C5 Rh1 67.5(7) . . ?
C10 C5 Rh1 126.8(9) . . ?
N1 C11 C12 123.2(12) . . ?
C11 C12 C13 117.1(14) . . ?
C14 C13 C12 120.3(15) . . ?
C13 C14 C15 119.8(14) . . ?
N1 C15 C14 118.8(12) . . ?
N1 C15 C16 120.1(12) . . ?
C14 C15 C16 121.1(12) . . ?
C15 C16 O1 111.9(12) . . ?
C29 C20 C21 124.6(12) . . ?
C29 C20 O2 120.1(11) . . ?
C21 C20 O2 115.3(10) . . ?
C22 C21 C20 117.5(12) . . ?
C21 C22 C23 123.3(13) . . ?
C22 C23 C24 124.3(13) . . ?
C22 C23 C28 119.1(12) . . ?
C24 C23 C28 116.4(13) . . ?
C25 C24 C23 124.5(14) . . ?
C24 C25 C26 120.1(15) . . ?
C25 C26 C27 118.7(15) . . ?
C26 C27 C28 120.8(13) . . ?
C23 C28 C27 119.5(12) . . ?
C23 C28 C29 119.7(12) . . ?
C27 C28 C29 120.7(12) . . ?
C20 C29 C28 115.6(12) . . ?
C20 C29 C31 120.6(11) . . ?
C28 C29 C31 123.7(11) . . ?
C31 C30 C39 125.0(12) . . ?
C31 C30 O3 117.5(11) . . ?
C39 C30 O3 117.5(11) . . ?
C30 C31 C32 117.3(11) . . ?
C30 C31 C29 121.3(11) . . ?
C32 C31 C29 121.2(11) . . ?
C33 C32 C37 119.1(10) . . ?
C33 C32 C31 123.8(11) . . ?
C37 C32 C31 117.0(10) . . ?
C34 C33 C32 120.0(11) . . ?
C33 C34 C35 122.9(11) . . ?
C36 C35 C34 116.3(11) . . ?
C35 C36 C37 125.0(12) . . ?
C36 C37 C38 123.0(11) . . ?
C36 C37 C32 116.6(11) . . ?
C38 C37 C32 120.3(11) . . ?
C39 C38 C37 120.8(12) . . ?
C38 C39 C30 119.4(13) . . ?
N51 Rh51 C54 112.0(4) . . ?
N51 Rh51 O51 76.9(3) . . ?
C54 Rh51 O51 158.0(4) . . ?
N51 Rh51 C52 148.6(4) . . ?
C54 Rh51 C52 64.1(5) . . ?
O51 Rh51 C52 97.5(4) . . ?
N51 Rh51 C53 150.8(4) . . ?
C54 Rh51 C53 38.8(4) . . ?
O51 Rh51 C53 130.4(4) . . ?
C52 Rh51 C53 37.4(4) . . ?
N51 Rh51 C51 110.5(4) . . ?
C54 Rh51 C51 63.3(4) . . ?
O51 Rh51 C51 94.9(4) . . ?
C52 Rh51 C51 38.6(4) . . ?
C53 Rh51 C51 63.1(4) . . ?
N51 Rh51 C55 93.5(4) . . ?
C54 Rh51 C55 38.3(4) . . ?
O51 Rh51 C55 124.2(4) . . ?
C52 Rh51 C55 63.8(4) . . ?
C53 Rh51 C55 63.8(5) . . ?
C51 Rh51 C55 37.1(4) . . ?
N51 Rh51 P51 88.5(3) . . ?
C54 Rh51 P51 111.5(3) . . ?
O51 Rh51 P51 88.1(2) . . ?
C52 Rh51 P51 122.4(3) . . ?
C53 Rh51 P51 100.9(3) . . ?
C51 Rh51 P51 161.0(3) . . ?
C55 Rh51 P51 147.2(3) . . ?
N52 P51 O52 98.8(5) . . ?
N52 P51 O53 111.5(5) . . ?
O52 P51 O53 101.9(4) . . ?
N52 P51 Rh51 120.0(4) . . ?
O52 P51 Rh51 120.8(3) . . ?
O53 P51 Rh51 102.6(3) . . ?
C69 N52 C68 112.9(10) . . ?
C69 N52 P51 123.8(9) . . ?
C68 N52 P51 121.0(9) . . ?
C65 N51 C61 117.6(11) . . ?
C65 N51 Rh51 117.9(8) . . ?
C61 N51 Rh51 124.5(9) . . ?
C66 O51 Rh51 115.1(7) . . ?
C70 O52 P51 119.2(7) . . ?
C80 O53 P51 121.5(7) . . ?
C55 C51 C52 108.7(10) . . ?
C55 C51 C56 126.9(12) . . ?
C52 C51 C56 124.4(12) . . ?
C55 C51 Rh51 71.9(7) . . ?
C52 C51 Rh51 69.5(7) . . ?
C56 C51 Rh51 124.9(8) . . ?
C53 C52 C51 108.1(11) . . ?
C53 C52 C57 128.6(12) . . ?
C51 C52 C57 122.9(12) . . ?
C53 C52 Rh51 72.3(7) . . ?
C51 C52 Rh51 71.9(7) . . ?
C57 C52 Rh51 127.1(9) . . ?
C52 C53 C54 107.3(11) . . ?
C52 C53 C58 126.6(11) . . ?
C54 C53 C58 125.9(12) . . ?
C52 C53 Rh51 70.4(7) . . ?
C54 C53 Rh51 68.4(7) . . ?
C58 C53 Rh51 130.3(9) . . ?
C55 C54 C53 108.6(11) . . ?
C55 C54 C59 125.3(11) . . ?
C53 C54 C59 124.8(11) . . ?
C55 C54 Rh51 73.8(7) . . ?
C53 C54 Rh51 72.8(7) . . ?
C59 C54 Rh51 129.5(9) . . ?
C51 C55 C54 107.0(11) . . ?
C51 C55 C60 125.1(11) . . ?
C54 C55 C60 127.8(11) . . ?
C51 C55 Rh51 71.0(7) . . ?
C54 C55 Rh51 67.9(7) . . ?
C60 C55 Rh51 128.5(9) . . ?
N51 C61 C62 122.4(13) . . ?
C61 C62 C63 120.1(13) . . ?
C64 C63 C62 117.1(13) . . ?
C63 C64 C65 121.1(13) . . ?
N51 C65 C64 121.6(11) . . ?
N51 C65 C66 118.0(11) . . ?
C64 C65 C66 120.4(12) . . ?
O51 C66 C65 111.9(11) . . ?
C79 C70 O52 121.6(11) . . ?
C79 C70 C71 120.8(11) . . ?
O52 C70 C71 117.3(10) . . ?
C72 C71 C70 120.9(12) . . ?
C71 C72 C73 120.3(12) . . ?
C78 C73 C72 118.9(11) . . ?
C78 C73 C74 120.7(12) . . ?
C72 C73 C74 120.4(12) . . ?
C75 C74 C73 118.6(13) . . ?
C74 C75 C76 121.8(13) . . ?
C77 C76 C75 119.8(12) . . ?
C76 C77 C78 122.2(12) . . ?
C79 C78 C73 121.0(11) . . ?
C79 C78 C77 122.1(11) . . ?
C73 C78 C77 116.9(11) . . ?
C70 C79 C78 117.2(11) . . ?
C70 C79 C81 118.3(11) . . ?
C78 C79 C81 124.5(11) . . ?
C81 C80 C89 124.5(11) . . ?
C81 C80 O53 117.6(10) . . ?
C89 C80 O53 117.9(10) . . ?
C80 C81 C82 116.6(11) . . ?
C80 C81 C79 121.9(10) . . ?
C82 C81 C79 121.4(10) . . ?
C83 C82 C87 119.2(10) . . ?
C83 C82 C81 121.6(10) . . ?
C87 C82 C81 119.0(10) . . ?
C84 C83 C82 120.2(10) . . ?
C83 C84 C85 120.8(12) . . ?
C86 C85 C84 120.2(11) . . ?
C85 C86 C87 120.1(11) . . ?
C88 C87 C86 121.1(11) . . ?
C88 C87 C82 119.4(11) . . ?
C86 C87 C82 119.5(11) . . ?
C89 C88 C87 122.3(12) . . ?
C88 C89 C80 118.0(12) . . ?
F4 Sb1 F6 91.1(3) . . ?
F4 Sb1 F5 90.4(4) . . ?
F6 Sb1 F5 178.4(3) . . ?
F4 Sb1 F1 89.9(4) . . ?
F6 Sb1 F1 89.1(4) . . ?
F5 Sb1 F1 90.8(4) . . ?
F4 Sb1 F2 90.5(3) . . ?
F6 Sb1 F2 90.4(4) . . ?
F5 Sb1 F2 89.7(4) . . ?
F1 Sb1 F2 179.4(4) . . ?
F4 Sb1 F3 179.3(4) . . ?
F6 Sb1 F3 89.5(3) . . ?
F5 Sb1 F3 88.9(4) . . ?
F1 Sb1 F3 90.2(4) . . ?
F2 Sb1 F3 89.4(3) . . ?
F11 Sb2 F10 92.2(5) . . ?
F11 Sb2 F7 89.6(5) . . ?
F10 Sb2 F7 91.7(4) . . ?
F11 Sb2 F8 91.7(5) . . ?
F10 Sb2 F8 89.1(4) . . ?
F7 Sb2 F8 178.4(5) . . ?
F11 Sb2 F12 177.5(5) . . ?
F10 Sb2 F12 89.9(4) . . ?
F7 Sb2 F12 89.1(4) . . ?
F8 Sb2 F12 89.6(5) . . ?
F11 Sb2 F9 88.4(5) . . ?
F10 Sb2 F9 179.4(5) . . ?
F7 Sb2 F9 88.3(4) . . ?
F8 Sb2 F9 90.8(4) . . ?
F12 Sb2 F9 89.4(4) . . ?
F15 Sb3 F13 89.4(5) . . ?
F15 Sb3 F17 89.4(4) . . ?
F13 Sb3 F17 93.0(5) . . ?
F15 Sb3 F16 177.9(4) . . ?
F13 Sb3 F16 88.5(5) . . ?
F17 Sb3 F16 90.2(4) . . ?
F15 Sb3 F14 93.2(4) . . ?
F13 Sb3 F14 175.5(5) . . ?
F17 Sb3 F14 90.7(5) . . ?
F16 Sb3 F14 88.9(4) . . ?
F15 Sb3 F18 91.1(4) . . ?
F13 Sb3 F18 89.2(5) . . ?
F17 Sb3 F18 177.7(5) . . ?
F16 Sb3 F18 89.4(4) . . ?
F14 Sb3 F18 87.1(5) . . ?
F19 Sb4 F22 91.6(4) . . ?
F19 Sb4 F24 92.2(5) . . ?
F22 Sb4 F24 91.6(3) . . ?
F19 Sb4 F23 90.7(5) . . ?
F22 Sb4 F23 91.7(4) . . ?
F24 Sb4 F23 175.6(4) . . ?
F19 Sb4 F21 90.3(4) . . ?
F22 Sb4 F21 178.1(4) . . ?
F24 Sb4 F21 87.8(4) . . ?
F23 Sb4 F21 88.8(4) . . ?
F19 Sb4 F20 177.7(4) . . ?
F22 Sb4 F20 90.6(4) . . ?
F24 Sb4 F20 88.6(4) . . ?
F23 Sb4 F20 88.4(4) . . ?
F21 Sb4 F20 87.6(4) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         4.439
_refine_diff_density_min         -1.340
_refine_diff_density_rms         0.200

# start Validation Reply Form
_vrf_PLAT201_cmpnd_4a            
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) 80 Why ? 
RESPONSE: A very weak diffracting crystal was selected. 
Due to the limited quality of data and the large number of
parameters to be refined, most of the atoms have been isotropically
refined.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane / hexane'
_chemical_compound_source        'Synthesis in the lab'
_database_code_depnum_ccdc_archive 'CCDC 1014598'
#######################################################################
#
#                 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_cmpnd_5c

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H41 N2 O3 P Ru,2(F6 Sb), C H2 Cl2'
_chemical_formula_sum            'C40 H43 Cl2 F12 N2 O3 P Ru Sb2'
_chemical_formula_weight         1274.20
_chemical_absolute_configuration rmad

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_Symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   12.4981(13)
_cell_length_b                   18.5920(19)
_cell_length_c                   20.181(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4689.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19054
_cell_measurement_theta_min      2.202
_cell_measurement_theta_max      28.452

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.070
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2496
_exptl_absorpt_coefficient_mu    1.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7564
_exptl_absorpt_correction_T_max  0.8924
_exptl_absorpt_process_details   
; 
 SADABS: Area-Detector Absorption Correction. (1996)  Bruker-AXS 
 within SAINT+ package, v. 6.45.                    
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(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 SMART APEX CCD system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_decay_%        0
_diffrn_reflns_number            44256
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         28.77
_reflns_number_total             11461
_reflns_number_gt                10675
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART in APEX2 (Bruker AXS,2008)'
_computing_cell_refinement       'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_data_reduction        'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'

_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.

 Hydrogen atom of the alcohol has been observed in Fourier difference map. 
 The O-H distance has been restrained in the refinement.
;

_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)+(0.0352P)²+6.8635P] 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   0.013(17)
_refine_ls_number_reflns         11461
_refine_ls_number_parameters     578
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0849
_refine_ls_wR_factor_gt          0.0820
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.089
_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
Ru Ru 0.58343(3) 0.471547(17) 0.900408(15) 0.02271(7) Uani 1 1 d . . .
P P 0.74219(9) 0.45285(6) 0.84639(5) 0.0239(2) Uani 1 1 d . . .
O1 O 0.5720(3) 0.56330(16) 0.83909(14) 0.0269(6) Uani 1 1 d D . .
O3 O 0.8342(3) 0.51132(17) 0.86065(14) 0.0279(6) Uani 1 1 d . . .
O2 O 0.7194(2) 0.46214(17) 0.76721(14) 0.0264(6) Uani 1 1 d . . .
N1 N 0.5077(3) 0.4327(2) 0.81538(17) 0.0264(7) Uani 1 1 d . . .
N2 N 0.8104(3) 0.3799(2) 0.86173(18) 0.0302(8) Uani 1 1 d . . .
C1 C 0.6565(4) 0.4918(3) 1.0014(2) 0.0306(10) Uani 1 1 d . . .
C2 C 0.5649(4) 0.5338(2) 0.99317(19) 0.0290(9) Uani 1 1 d . . .
H2 H 0.5713 0.5845 0.9972 0.035 Uiso 1 1 calc R . .
C3 C 0.4632(4) 0.5044(2) 0.9791(2) 0.0287(9) Uani 1 1 d . . .
H3 H 0.4025 0.5350 0.9757 0.034 Uiso 1 1 calc R . .
C4 C 0.4518(4) 0.4290(3) 0.9701(2) 0.0321(10) Uani 1 1 d . . .
C5 C 0.5471(4) 0.3872(2) 0.9712(2) 0.0307(10) Uani 1 1 d . . .
H5 H 0.5433 0.3375 0.9602 0.037 Uiso 1 1 calc R . .
C6 C 0.6457(4) 0.4167(3) 0.9878(2) 0.0306(10) Uani 1 1 d . . .
H6 H 0.7068 0.3865 0.9903 0.037 Uiso 1 1 calc R . .
C7 C 0.7616(4) 0.5228(3) 1.0231(2) 0.0369(11) Uani 1 1 d . . .
H7A H 0.7565 0.5754 1.0242 0.055 Uiso 1 1 calc R . .
H7B H 0.8177 0.5085 0.9917 0.055 Uiso 1 1 calc R . .
H7C H 0.7794 0.5048 1.0673 0.055 Uiso 1 1 calc R . .
C8 C 0.3455(4) 0.3928(3) 0.9553(3) 0.0387(11) Uani 1 1 d . . .
H8 H 0.3551 0.3622 0.9150 0.046 Uiso 1 1 calc R . .
C9 C 0.2547(4) 0.4455(4) 0.9416(3) 0.0550(16) Uani 1 1 d . . .
H9A H 0.2481 0.4792 0.9787 0.083 Uiso 1 1 calc R . .
H9B H 0.1875 0.4189 0.9364 0.083 Uiso 1 1 calc R . .
H9C H 0.2700 0.4722 0.9008 0.083 Uiso 1 1 calc R . .
C10 C 0.3186(5) 0.3428(3) 1.0140(3) 0.0540(16) Uani 1 1 d . . .
H10A H 0.3796 0.3111 1.0229 0.081 Uiso 1 1 calc R . .
H10B H 0.2557 0.3138 1.0030 0.081 Uiso 1 1 calc R . .
H10C H 0.3035 0.3719 1.0534 0.081 Uiso 1 1 calc R . .
C11 C 0.4847(4) 0.3623(2) 0.8054(2) 0.0308(9) Uani 1 1 d . . .
H11 H 0.4988 0.3289 0.8399 0.037 Uiso 1 1 calc R . .
C12 C 0.4414(4) 0.3375(3) 0.7467(2) 0.0355(10) Uani 1 1 d . . .
H12 H 0.4256 0.2879 0.7412 0.043 Uiso 1 1 calc R . .
C13 C 0.4211(4) 0.3862(3) 0.6958(2) 0.0364(10) Uani 1 1 d . . .
H13 H 0.3919 0.3704 0.6549 0.044 Uiso 1 1 calc R . .
C14 C 0.4443(4) 0.4578(3) 0.7062(2) 0.0328(10) Uani 1 1 d . . .
H14 H 0.4309 0.4921 0.6722 0.039 Uiso 1 1 calc R . .
C15 C 0.4872(4) 0.4798(2) 0.7663(2) 0.0271(9) Uani 1 1 d . . .
C16 C 0.5092(4) 0.5587(2) 0.7784(2) 0.0325(10) Uani 1 1 d . . .
H16 H 0.5525 0.5781 0.7408 0.039 Uiso 1 1 calc R . .
C17 C 0.4074(5) 0.6016(3) 0.7844(3) 0.0550(17) Uani 1 1 d . . .
H17A H 0.3642 0.5825 0.8209 0.083 Uiso 1 1 calc R . .
H17B H 0.3669 0.5981 0.7429 0.083 Uiso 1 1 calc R . .
H17C H 0.4249 0.6521 0.7932 0.083 Uiso 1 1 calc R . .
C18 C 0.7547(4) 0.3116(3) 0.8658(3) 0.0378(11) Uani 1 1 d . . .
H18A H 0.7650 0.2848 0.8245 0.057 Uiso 1 1 calc R . .
H18B H 0.6781 0.3202 0.8728 0.057 Uiso 1 1 calc R . .
H18C H 0.7833 0.2836 0.9030 0.057 Uiso 1 1 calc R . .
C19 C 0.9270(4) 0.3720(3) 0.8539(2) 0.0404(11) Uani 1 1 d . . .
H19A H 0.9568 0.3490 0.8936 0.061 Uiso 1 1 calc R . .
H19B H 0.9595 0.4195 0.8480 0.061 Uiso 1 1 calc R . .
H19C H 0.9421 0.3421 0.8151 0.061 Uiso 1 1 calc R . .
C20 C 0.8103(3) 0.4568(2) 0.72630(19) 0.0255(9) Uani 1 1 d . . .
C21 C 0.8241(4) 0.3920(2) 0.6897(2) 0.0290(9) Uani 1 1 d . . .
H21 H 0.7701 0.3560 0.6895 0.035 Uiso 1 1 calc R . .
C22 C 0.9161(4) 0.3828(2) 0.6550(2) 0.0318(9) Uani 1 1 d . . .
H22 H 0.9258 0.3400 0.6300 0.038 Uiso 1 1 calc R . .
C23 C 0.9979(4) 0.4354(3) 0.6554(2) 0.0299(10) Uani 1 1 d . . .
C24 C 1.0978(4) 0.4236(3) 0.6235(2) 0.0362(11) Uani 1 1 d . . .
H24 H 1.1093 0.3802 0.5997 0.043 Uiso 1 1 calc R . .
C25 C 1.1768(4) 0.4734(3) 0.6267(2) 0.0401(12) Uani 1 1 d . . .
H25 H 1.2434 0.4643 0.6056 0.048 Uiso 1 1 calc R . .
C26 C 1.1613(4) 0.5384(3) 0.6609(2) 0.0384(11) Uani 1 1 d . . .
H26 H 1.2175 0.5728 0.6626 0.046 Uiso 1 1 calc R . .
C27 C 1.0657(4) 0.5527(3) 0.6919(2) 0.0340(10) Uani 1 1 d . . .
H27 H 1.0564 0.5969 0.7149 0.041 Uiso 1 1 calc R . .
C28 C 0.9809(4) 0.5022(3) 0.6898(2) 0.0290(9) Uani 1 1 d . . .
C29 C 0.8814(4) 0.5128(2) 0.7244(2) 0.0262(9) Uani 1 1 d . . .
C30 C 0.8327(4) 0.5776(2) 0.8275(2) 0.0270(9) Uani 1 1 d . . .
C31 C 0.8569(3) 0.5804(2) 0.7607(2) 0.0256(9) Uani 1 1 d . . .
C32 C 0.8511(3) 0.6490(3) 0.7287(2) 0.0281(9) Uani 1 1 d . . .
C33 C 0.8626(4) 0.6573(3) 0.6589(2) 0.0322(10) Uani 1 1 d . . .
H33 H 0.8747 0.6161 0.6320 0.039 Uiso 1 1 calc R . .
C34 C 0.8565(4) 0.7232(3) 0.6301(3) 0.0405(12) Uani 1 1 d . . .
H34 H 0.8640 0.7275 0.5834 0.049 Uiso 1 1 calc R . .
C35 C 0.8393(4) 0.7845(3) 0.6680(3) 0.0416(12) Uani 1 1 d . . .
H35 H 0.8365 0.8302 0.6470 0.050 Uiso 1 1 calc R . .
C36 C 0.8261(4) 0.7797(3) 0.7364(3) 0.0375(11) Uani 1 1 d . . .
H36 H 0.8146 0.8220 0.7619 0.045 Uiso 1 1 calc R . .
C37 C 0.8300(4) 0.7118(3) 0.7675(2) 0.0304(10) Uani 1 1 d . . .
C38 C 0.8118(4) 0.7043(3) 0.8365(3) 0.0362(11) Uani 1 1 d . . .
H38 H 0.7997 0.7460 0.8626 0.043 Uiso 1 1 calc R . .
C39 C 0.8114(4) 0.6391(3) 0.8656(2) 0.0347(10) Uani 1 1 d . . .
H39 H 0.7969 0.6349 0.9116 0.042 Uiso 1 1 calc R . .
Sb1 Sb 0.56577(3) 0.242111(17) 0.556026(15) 0.03762(8) Uani 1 1 d . . .
F1 F 0.4770(3) 0.32193(17) 0.55051(16) 0.0574(9) Uani 1 1 d . . .
F2 F 0.6487(3) 0.15804(16) 0.56094(17) 0.0500(8) Uani 1 1 d . . .
F3 F 0.4542(2) 0.19084(16) 0.59975(16) 0.0456(7) Uani 1 1 d . . .
F4 F 0.6782(4) 0.2891(2) 0.5130(2) 0.0728(12) Uani 1 1 d . . .
F5 F 0.6155(3) 0.27220(17) 0.63838(15) 0.0501(8) Uani 1 1 d . . .
F6 F 0.5129(4) 0.20926(19) 0.47497(16) 0.0644(11) Uani 1 1 d . . .
Sb2 Sb 0.02017(2) 0.855460(17) 0.425863(16) 0.03265(8) Uani 1 1 d . . .
F7 F -0.0006(4) 0.9252(2) 0.4920(2) 0.0832(14) Uani 1 1 d . . .
F8 F 0.0436(4) 0.7853(3) 0.3634(3) 0.1008(18) Uani 1 1 d . . .
F9 F -0.0583(3) 0.78842(18) 0.4761(2) 0.0600(10) Uani 1 1 d . . .
F10 F 0.0998(3) 0.92014(19) 0.37440(15) 0.0484(8) Uani 1 1 d . . .
F11 F -0.1042(3) 0.8865(3) 0.3861(2) 0.0878(16) Uani 1 1 d . . .
F12 F 0.1453(3) 0.8290(2) 0.4706(2) 0.0741(13) Uani 1 1 d . . .
C100 C 0.1013(6) 0.6688(4) 0.8850(4) 0.074(2) Uani 1 1 d . . .
H10D H 0.1545 0.6851 0.9181 0.089 Uiso 1 1 calc R . .
H10E H 0.0323 0.6922 0.8956 0.089 Uiso 1 1 calc R . .
Cl1 Cl 0.08655(19) 0.57727(11) 0.89132(16) 0.1098(10) Uani 1 1 d . . .
Cl2 Cl 0.14315(17) 0.69651(11) 0.80544(13) 0.0824(6) Uani 1 1 d . . .
H1 H 0.564(4) 0.607(2) 0.852(3) 0.039(15) Uiso 1 1 d 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
Ru N1 2.088(4) . ?
Ru O1 2.112(3) . ?
Ru C5 2.170(4) . ?
Ru C6 2.182(4) . ?
Ru C2 2.213(4) . ?
Ru C1 2.264(4) . ?
Ru C3 2.271(4) . ?
Ru P 2.2905(12) . ?
Ru C4 2.304(4) . ?
P O3 1.609(3) . ?
P N2 1.631(4) . ?
P O2 1.632(3) . ?
O1 C16 1.457(5) . ?
O3 C30 1.402(5) . ?
O2 C20 1.408(5) . ?
N1 C15 1.345(6) . ?
N1 C11 1.356(6) . ?
N2 C18 1.451(6) . ?
N2 C19 1.473(6) . ?
C1 C2 1.395(7) . ?
C1 C6 1.429(7) . ?
C1 C7 1.501(7) . ?
C2 C3 1.412(7) . ?
C3 C4 1.422(6) . ?
C4 C5 1.422(7) . ?
C4 C8 1.518(7) . ?
C5 C6 1.390(7) . ?
C8 C9 1.525(8) . ?
C8 C10 1.543(8) . ?
C11 C12 1.381(7) . ?
C12 C13 1.393(7) . ?
C13 C14 1.378(7) . ?
C14 C15 1.389(6) . ?
C15 C16 1.512(6) . ?
C16 C17 1.506(8) . ?
C20 C29 1.368(6) . ?
C20 C21 1.425(6) . ?
C21 C22 1.356(7) . ?
C22 C23 1.415(7) . ?
C23 C24 1.421(7) . ?
C23 C28 1.439(6) . ?
C24 C25 1.355(8) . ?
C25 C26 1.405(8) . ?
C26 C27 1.375(7) . ?
C27 C28 1.417(6) . ?
C28 C29 1.441(6) . ?
C29 C31 1.487(6) . ?
C30 C31 1.384(6) . ?
C30 C39 1.403(6) . ?
C31 C32 1.431(6) . ?
C32 C33 1.425(6) . ?
C32 C37 1.430(7) . ?
C33 C34 1.358(7) . ?
C34 C35 1.389(8) . ?
C35 C36 1.393(8) . ?
C36 C37 1.411(7) . ?
C37 C38 1.417(7) . ?
C38 C39 1.346(7) . ?
Sb1 F1 1.856(3) . ?
Sb1 F5 1.860(3) . ?
Sb1 F6 1.867(3) . ?
Sb1 F4 1.869(4) . ?
Sb1 F2 1.878(3) . ?
Sb1 F3 1.906(3) . ?
Sb2 F8 1.837(4) . ?
Sb2 F11 1.841(4) . ?
Sb2 F12 1.871(4) . ?
Sb2 F10 1.875(3) . ?
Sb2 F7 1.879(4) . ?
Sb2 F9 1.882(3) . ?
C100 Cl1 1.716(7) . ?
C100 Cl2 1.766(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru O1 76.53(13) . . ?
N1 Ru C5 101.31(16) . . ?
O1 Ru C5 162.86(15) . . ?
N1 Ru C6 131.66(17) . . ?
O1 Ru C6 151.10(16) . . ?
C5 Ru C6 37.26(18) . . ?
N1 Ru C2 145.94(16) . . ?
O1 Ru C2 93.81(14) . . ?
C5 Ru C2 78.42(17) . . ?
C6 Ru C2 66.25(17) . . ?
N1 Ru C1 168.41(16) . . ?
O1 Ru C1 114.85(15) . . ?
C5 Ru C1 67.18(17) . . ?
C6 Ru C1 37.44(18) . . ?
C2 Ru C1 36.28(17) . . ?
N1 Ru C3 111.58(16) . . ?
O1 Ru C3 98.50(14) . . ?
C5 Ru C3 66.16(16) . . ?
C6 Ru C3 78.23(17) . . ?
C2 Ru C3 36.70(17) . . ?
C1 Ru C3 65.96(17) . . ?
N1 Ru P 87.08(11) . . ?
O1 Ru P 84.38(9) . . ?
C5 Ru P 112.62(13) . . ?
C6 Ru P 90.29(13) . . ?
C2 Ru P 124.93(13) . . ?
C1 Ru P 95.98(13) . . ?
C3 Ru P 161.30(12) . . ?
N1 Ru C4 93.40(16) . . ?
O1 Ru C4 125.94(16) . . ?
C5 Ru C4 36.92(17) . . ?
C6 Ru C4 66.43(18) . . ?
C2 Ru C4 65.71(17) . . ?
C1 Ru C4 78.21(17) . . ?
C3 Ru C4 36.21(16) . . ?
P Ru C4 148.94(13) . . ?
O3 P N2 98.89(19) . . ?
O3 P O2 103.20(16) . . ?
N2 P O2 111.41(18) . . ?
O3 P Ru 115.58(12) . . ?
N2 P Ru 119.23(14) . . ?
O2 P Ru 107.37(12) . . ?
C16 O1 Ru 118.7(3) . . ?
C30 O3 P 119.9(3) . . ?
C20 O2 P 115.2(3) . . ?
C15 N1 C11 118.5(4) . . ?
C15 N1 Ru 117.8(3) . . ?
C11 N1 Ru 123.5(3) . . ?
C18 N2 C19 113.1(4) . . ?
C18 N2 P 119.2(3) . . ?
C19 N2 P 125.4(3) . . ?
C2 C1 C6 116.5(4) . . ?
C2 C1 C7 122.5(4) . . ?
C6 C1 C7 120.9(4) . . ?
C2 C1 Ru 69.9(2) . . ?
C6 C1 Ru 68.1(2) . . ?
C7 C1 Ru 132.8(3) . . ?
C1 C2 C3 123.1(4) . . ?
C1 C2 Ru 73.9(2) . . ?
C3 C2 Ru 73.9(2) . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 Ru 69.4(2) . . ?
C4 C3 Ru 73.2(2) . . ?
C3 C4 C5 117.0(4) . . ?
C3 C4 C8 123.3(4) . . ?
C5 C4 C8 119.6(4) . . ?
C3 C4 Ru 70.6(3) . . ?
C5 C4 Ru 66.4(2) . . ?
C8 C4 Ru 131.1(3) . . ?
C6 C5 C4 122.0(4) . . ?
C6 C5 Ru 71.8(3) . . ?
C4 C5 Ru 76.7(3) . . ?
C5 C6 C1 121.1(4) . . ?
C5 C6 Ru 70.9(3) . . ?
C1 C6 Ru 74.4(3) . . ?
C4 C8 C9 113.8(4) . . ?
C4 C8 C10 107.9(5) . . ?
C9 C8 C10 111.4(5) . . ?
N1 C11 C12 122.2(4) . . ?
C11 C12 C13 119.1(4) . . ?
C14 C13 C12 118.6(4) . . ?
C13 C14 C15 119.8(4) . . ?
N1 C15 C14 121.7(4) . . ?
N1 C15 C16 118.5(4) . . ?
C14 C15 C16 119.8(4) . . ?
O1 C16 C17 110.9(4) . . ?
O1 C16 C15 106.9(3) . . ?
C17 C16 C15 111.9(5) . . ?
C29 C20 O2 119.1(4) . . ?
C29 C20 C21 123.4(4) . . ?
O2 C20 C21 117.5(4) . . ?
C22 C21 C20 118.5(4) . . ?
C21 C22 C23 121.5(4) . . ?
C22 C23 C24 121.7(4) . . ?
C22 C23 C28 119.5(4) . . ?
C24 C23 C28 118.7(5) . . ?
C25 C24 C23 120.9(5) . . ?
C24 C25 C26 120.7(5) . . ?
C27 C26 C25 120.6(5) . . ?
C26 C27 C28 120.6(5) . . ?
C27 C28 C23 118.5(4) . . ?
C27 C28 C29 122.7(4) . . ?
C23 C28 C29 118.6(4) . . ?
C20 C29 C28 118.1(4) . . ?
C20 C29 C31 119.8(4) . . ?
C28 C29 C31 122.1(4) . . ?
C31 C30 O3 119.7(4) . . ?
C31 C30 C39 122.9(4) . . ?
O3 C30 C39 117.3(4) . . ?
C30 C31 C32 117.5(4) . . ?
C30 C31 C29 119.5(4) . . ?
C32 C31 C29 122.9(4) . . ?
C33 C32 C37 118.1(4) . . ?
C33 C32 C31 122.5(4) . . ?
C37 C32 C31 119.4(4) . . ?
C34 C33 C32 121.0(5) . . ?
C33 C34 C35 120.9(5) . . ?
C34 C35 C36 120.8(5) . . ?
C35 C36 C37 119.6(5) . . ?
C36 C37 C38 121.3(5) . . ?
C36 C37 C32 119.6(4) . . ?
C38 C37 C32 119.1(4) . . ?
C39 C38 C37 121.2(5) . . ?
C38 C39 C30 119.7(4) . . ?
F1 Sb1 F5 90.72(15) . . ?
F1 Sb1 F6 89.86(16) . . ?
F5 Sb1 F6 177.87(16) . . ?
F1 Sb1 F4 92.72(19) . . ?
F5 Sb1 F4 91.31(18) . . ?
F6 Sb1 F4 90.72(19) . . ?
F1 Sb1 F2 176.74(16) . . ?
F5 Sb1 F2 91.08(15) . . ?
F6 Sb1 F2 88.24(16) . . ?
F4 Sb1 F2 89.95(18) . . ?
F1 Sb1 F3 89.44(15) . . ?
F5 Sb1 F3 88.92(15) . . ?
F6 Sb1 F3 89.03(17) . . ?
F4 Sb1 F3 177.82(17) . . ?
F2 Sb1 F3 87.88(14) . . ?
F8 Sb2 F11 93.3(3) . . ?
F8 Sb2 F12 90.6(2) . . ?
F11 Sb2 F12 176.1(2) . . ?
F8 Sb2 F10 89.4(2) . . ?
F11 Sb2 F10 90.35(16) . . ?
F12 Sb2 F10 89.54(15) . . ?
F8 Sb2 F7 177.9(3) . . ?
F11 Sb2 F7 88.6(3) . . ?
F12 Sb2 F7 87.4(2) . . ?
F10 Sb2 F7 91.37(18) . . ?
F8 Sb2 F9 89.0(2) . . ?
F11 Sb2 F9 90.12(16) . . ?
F12 Sb2 F9 90.09(16) . . ?
F10 Sb2 F9 178.41(17) . . ?
F7 Sb2 F9 90.16(19) . . ?
Cl1 C100 Cl2 112.9(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ru P O3 143.76(16) . . . . ?
O1 Ru P O3 67.01(15) . . . . ?
C5 Ru P O3 -115.20(19) . . . . ?
C6 Ru P O3 -84.54(19) . . . . ?
C2 Ru P O3 -23.72(19) . . . . ?
C1 Ru P O3 -47.46(18) . . . . ?
C3 Ru P O3 -32.9(4) . . . . ?
C4 Ru P O3 -124.5(3) . . . . ?
N1 Ru P N2 -98.59(19) . . . . ?
O1 Ru P N2 -175.34(19) . . . . ?
C5 Ru P N2 2.5(2) . . . . ?
C6 Ru P N2 33.1(2) . . . . ?
C2 Ru P N2 93.9(2) . . . . ?
C1 Ru P N2 70.2(2) . . . . ?
C3 Ru P N2 84.7(4) . . . . ?
C4 Ru P N2 -6.9(3) . . . . ?
N1 Ru P O2 29.23(16) . . . . ?
O1 Ru P O2 -47.51(15) . . . . ?
C5 Ru P O2 130.28(19) . . . . ?
C6 Ru P O2 160.94(18) . . . . ?
C2 Ru P O2 -138.24(18) . . . . ?
C1 Ru P O2 -161.98(18) . . . . ?
C3 Ru P O2 -147.4(4) . . . . ?
C4 Ru P O2 121.0(3) . . . . ?
N1 Ru O1 C16 8.6(3) . . . . ?
C5 Ru O1 C16 -76.1(6) . . . . ?
C6 Ru O1 C16 177.3(3) . . . . ?
C2 Ru O1 C16 -138.3(3) . . . . ?
C1 Ru O1 C16 -169.1(3) . . . . ?
C3 Ru O1 C16 -101.7(3) . . . . ?
P Ru O1 C16 96.9(3) . . . . ?
C4 Ru O1 C16 -75.8(3) . . . . ?
N2 P O3 C30 151.4(3) . . . . ?
O2 P O3 C30 36.8(3) . . . . ?
Ru P O3 C30 -80.1(3) . . . . ?
O3 P O2 C20 53.7(3) . . . . ?
N2 P O2 C20 -51.5(4) . . . . ?
Ru P O2 C20 176.2(3) . . . . ?
O1 Ru N1 C15 -1.0(3) . . . . ?
C5 Ru N1 C15 161.6(3) . . . . ?
C6 Ru N1 C15 -173.7(3) . . . . ?
C2 Ru N1 C15 75.6(4) . . . . ?
C1 Ru N1 C15 168.4(7) . . . . ?
C3 Ru N1 C15 92.9(3) . . . . ?
P Ru N1 C15 -85.9(3) . . . . ?
C4 Ru N1 C15 125.2(3) . . . . ?
O1 Ru N1 C11 174.5(4) . . . . ?
C5 Ru N1 C11 -22.9(4) . . . . ?
C6 Ru N1 C11 1.8(4) . . . . ?
C2 Ru N1 C11 -108.9(4) . . . . ?
C1 Ru N1 C11 -16.1(10) . . . . ?
C3 Ru N1 C11 -91.5(4) . . . . ?
P Ru N1 C11 89.6(3) . . . . ?
C4 Ru N1 C11 -59.3(4) . . . . ?
O3 P N2 C18 170.0(3) . . . . ?
O2 P N2 C18 -82.0(4) . . . . ?
Ru P N2 C18 43.9(4) . . . . ?
O3 P N2 C19 -28.1(4) . . . . ?
O2 P N2 C19 79.9(4) . . . . ?
Ru P N2 C19 -154.1(3) . . . . ?
N1 Ru C1 C2 -109.0(8) . . . . ?
O1 Ru C1 C2 59.5(3) . . . . ?
C5 Ru C1 C2 -101.8(3) . . . . ?
C6 Ru C1 C2 -131.3(4) . . . . ?
C3 Ru C1 C2 -28.8(3) . . . . ?
P Ru C1 C2 146.1(2) . . . . ?
C4 Ru C1 C2 -64.8(3) . . . . ?
N1 Ru C1 C6 22.2(9) . . . . ?
O1 Ru C1 C6 -169.2(3) . . . . ?
C5 Ru C1 C6 29.4(3) . . . . ?
C2 Ru C1 C6 131.3(4) . . . . ?
C3 Ru C1 C6 102.4(3) . . . . ?
P Ru C1 C6 -82.6(3) . . . . ?
C4 Ru C1 C6 66.5(3) . . . . ?
N1 Ru C1 C7 134.8(7) . . . . ?
O1 Ru C1 C7 -56.6(5) . . . . ?
C5 Ru C1 C7 142.0(5) . . . . ?
C6 Ru C1 C7 112.6(6) . . . . ?
C2 Ru C1 C7 -116.2(6) . . . . ?
C3 Ru C1 C7 -145.0(5) . . . . ?
P Ru C1 C7 29.9(5) . . . . ?
C4 Ru C1 C7 179.0(5) . . . . ?
C6 C1 C2 C3 6.5(6) . . . . ?
C7 C1 C2 C3 -173.6(4) . . . . ?
Ru C1 C2 C3 57.7(4) . . . . ?
C6 C1 C2 Ru -51.2(3) . . . . ?
C7 C1 C2 Ru 128.6(4) . . . . ?
N1 Ru C2 C1 160.2(3) . . . . ?
O1 Ru C2 C1 -128.4(3) . . . . ?
C5 Ru C2 C1 67.1(3) . . . . ?
C6 Ru C2 C1 29.9(3) . . . . ?
C3 Ru C2 C1 132.5(4) . . . . ?
P Ru C2 C1 -42.6(3) . . . . ?
C4 Ru C2 C1 103.6(3) . . . . ?
N1 Ru C2 C3 27.7(4) . . . . ?
O1 Ru C2 C3 99.1(3) . . . . ?
C5 Ru C2 C3 -65.5(3) . . . . ?
C6 Ru C2 C3 -102.6(3) . . . . ?
C1 Ru C2 C3 -132.5(4) . . . . ?
P Ru C2 C3 -175.1(2) . . . . ?
C4 Ru C2 C3 -28.9(3) . . . . ?
C1 C2 C3 C4 -2.5(6) . . . . ?
Ru C2 C3 C4 55.2(4) . . . . ?
C1 C2 C3 Ru -57.7(4) . . . . ?
N1 Ru C3 C2 -163.8(2) . . . . ?
O1 Ru C3 C2 -85.0(3) . . . . ?
C5 Ru C3 C2 103.0(3) . . . . ?
C6 Ru C3 C2 65.9(3) . . . . ?
C1 Ru C3 C2 28.5(3) . . . . ?
P Ru C3 C2 12.7(5) . . . . ?
C4 Ru C3 C2 131.9(4) . . . . ?
N1 Ru C3 C4 64.4(3) . . . . ?
O1 Ru C3 C4 143.2(3) . . . . ?
C5 Ru C3 C4 -28.8(3) . . . . ?
C6 Ru C3 C4 -66.0(3) . . . . ?
C2 Ru C3 C4 -131.9(4) . . . . ?
C1 Ru C3 C4 -103.3(3) . . . . ?
P Ru C3 C4 -119.2(4) . . . . ?
C2 C3 C4 C5 -4.4(6) . . . . ?
Ru C3 C4 C5 49.0(3) . . . . ?
C2 C3 C4 C8 179.6(4) . . . . ?
Ru C3 C4 C8 -127.0(4) . . . . ?
C2 C3 C4 Ru -53.4(3) . . . . ?
N1 Ru C4 C3 -122.9(3) . . . . ?
O1 Ru C4 C3 -47.1(3) . . . . ?
C5 Ru C4 C3 132.8(4) . . . . ?
C6 Ru C4 C3 102.7(3) . . . . ?
C2 Ru C4 C3 29.2(3) . . . . ?
C1 Ru C4 C3 65.2(3) . . . . ?
P Ru C4 C3 147.1(2) . . . . ?
N1 Ru C4 C5 104.4(3) . . . . ?
O1 Ru C4 C5 -179.8(2) . . . . ?
C6 Ru C4 C5 -30.1(3) . . . . ?
C2 Ru C4 C5 -103.5(3) . . . . ?
C1 Ru C4 C5 -67.6(3) . . . . ?
C3 Ru C4 C5 -132.8(4) . . . . ?
P Ru C4 C5 14.4(4) . . . . ?
N1 Ru C4 C8 -5.1(5) . . . . ?
O1 Ru C4 C8 70.7(5) . . . . ?
C5 Ru C4 C8 -109.5(5) . . . . ?
C6 Ru C4 C8 -139.6(5) . . . . ?
C2 Ru C4 C8 146.9(5) . . . . ?
C1 Ru C4 C8 -177.1(5) . . . . ?
C3 Ru C4 C8 117.7(6) . . . . ?
P Ru C4 C8 -95.1(5) . . . . ?
C3 C4 C5 C6 7.3(6) . . . . ?
C8 C4 C5 C6 -176.5(4) . . . . ?
Ru C4 C5 C6 58.3(4) . . . . ?
C3 C4 C5 Ru -51.0(4) . . . . ?
C8 C4 C5 Ru 125.2(4) . . . . ?
N1 Ru C5 C6 149.0(3) . . . . ?
O1 Ru C5 C6 -130.1(5) . . . . ?
C2 Ru C5 C6 -65.8(3) . . . . ?
C1 Ru C5 C6 -29.6(3) . . . . ?
C3 Ru C5 C6 -102.3(3) . . . . ?
P Ru C5 C6 57.4(3) . . . . ?
C4 Ru C5 C6 -130.6(4) . . . . ?
N1 Ru C5 C4 -80.5(3) . . . . ?
O1 Ru C5 C4 0.5(7) . . . . ?
C6 Ru C5 C4 130.6(4) . . . . ?
C2 Ru C5 C4 64.8(3) . . . . ?
C1 Ru C5 C4 101.0(3) . . . . ?
C3 Ru C5 C4 28.3(3) . . . . ?
P Ru C5 C4 -172.0(2) . . . . ?
C4 C5 C6 C1 -3.3(7) . . . . ?
Ru C5 C6 C1 57.3(4) . . . . ?
C4 C5 C6 Ru -60.6(4) . . . . ?
C2 C1 C6 C5 -3.6(6) . . . . ?
C7 C1 C6 C5 176.5(4) . . . . ?
Ru C1 C6 C5 -55.6(4) . . . . ?
C2 C1 C6 Ru 52.1(3) . . . . ?
C7 C1 C6 Ru -127.8(4) . . . . ?
N1 Ru C6 C5 -42.6(3) . . . . ?
O1 Ru C6 C5 152.2(3) . . . . ?
C2 Ru C6 C5 102.5(3) . . . . ?
C1 Ru C6 C5 131.6(4) . . . . ?
C3 Ru C6 C5 65.9(3) . . . . ?
P Ru C6 C5 -129.0(3) . . . . ?
C4 Ru C6 C5 29.8(3) . . . . ?
N1 Ru C6 C1 -174.2(3) . . . . ?
O1 Ru C6 C1 20.6(5) . . . . ?
C5 Ru C6 C1 -131.6(4) . . . . ?
C2 Ru C6 C1 -29.1(3) . . . . ?
C3 Ru C6 C1 -65.6(3) . . . . ?
P Ru C6 C1 99.5(3) . . . . ?
C4 Ru C6 C1 -101.7(3) . . . . ?
C3 C4 C8 C9 8.0(7) . . . . ?
C5 C4 C8 C9 -167.9(4) . . . . ?
Ru C4 C8 C9 -84.6(5) . . . . ?
C3 C4 C8 C10 -116.1(5) . . . . ?
C5 C4 C8 C10 68.0(5) . . . . ?
Ru C4 C8 C10 151.3(4) . . . . ?
C15 N1 C11 C12 0.1(7) . . . . ?
Ru N1 C11 C12 -175.3(4) . . . . ?
N1 C11 C12 C13 0.4(7) . . . . ?
C11 C12 C13 C14 -0.5(7) . . . . ?
C12 C13 C14 C15 0.2(8) . . . . ?
C11 N1 C15 C14 -0.5(6) . . . . ?
Ru N1 C15 C14 175.2(3) . . . . ?
C11 N1 C15 C16 177.8(4) . . . . ?
Ru N1 C15 C16 -6.4(5) . . . . ?
C13 C14 C15 N1 0.4(7) . . . . ?
C13 C14 C15 C16 -178.0(5) . . . . ?
Ru O1 C16 C17 109.0(4) . . . . ?
Ru O1 C16 C15 -13.3(5) . . . . ?
N1 C15 C16 O1 12.4(6) . . . . ?
C14 C15 C16 O1 -169.2(4) . . . . ?
N1 C15 C16 C17 -109.2(5) . . . . ?
C14 C15 C16 C17 69.2(6) . . . . ?
P O2 C20 C29 -74.4(4) . . . . ?
P O2 C20 C21 104.5(4) . . . . ?
C29 C20 C21 C22 5.1(7) . . . . ?
O2 C20 C21 C22 -173.7(4) . . . . ?
C20 C21 C22 C23 0.8(7) . . . . ?
C21 C22 C23 C24 174.9(4) . . . . ?
C21 C22 C23 C28 -3.9(7) . . . . ?
C22 C23 C24 C25 -177.3(4) . . . . ?
C28 C23 C24 C25 1.6(7) . . . . ?
C23 C24 C25 C26 -0.9(7) . . . . ?
C24 C25 C26 C27 0.1(7) . . . . ?
C25 C26 C27 C28 -0.1(7) . . . . ?
C26 C27 C28 C23 0.9(7) . . . . ?
C26 C27 C28 C29 176.4(4) . . . . ?
C22 C23 C28 C27 177.3(4) . . . . ?
C24 C23 C28 C27 -1.6(6) . . . . ?
C22 C23 C28 C29 1.6(6) . . . . ?
C24 C23 C28 C29 -177.3(4) . . . . ?
O2 C20 C29 C28 171.4(4) . . . . ?
C21 C20 C29 C28 -7.4(6) . . . . ?
O2 C20 C29 C31 -5.4(6) . . . . ?
C21 C20 C29 C31 175.8(4) . . . . ?
C27 C28 C29 C20 -171.6(4) . . . . ?
C23 C28 C29 C20 3.9(6) . . . . ?
C27 C28 C29 C31 5.1(7) . . . . ?
C23 C28 C29 C31 -179.4(4) . . . . ?
P O3 C30 C31 -71.5(5) . . . . ?
P O3 C30 C39 111.7(4) . . . . ?
O3 C30 C31 C32 178.1(4) . . . . ?
C39 C30 C31 C32 -5.3(7) . . . . ?
O3 C30 C31 C29 1.7(6) . . . . ?
C39 C30 C31 C29 178.3(4) . . . . ?
C20 C29 C31 C30 54.2(6) . . . . ?
C28 C29 C31 C30 -122.5(5) . . . . ?
C20 C29 C31 C32 -122.0(5) . . . . ?
C28 C29 C31 C32 61.3(6) . . . . ?
C30 C31 C32 C33 -172.8(4) . . . . ?
C29 C31 C32 C33 3.4(7) . . . . ?
C30 C31 C32 C37 5.4(6) . . . . ?
C29 C31 C32 C37 -178.3(4) . . . . ?
C37 C32 C33 C34 1.7(7) . . . . ?
C31 C32 C33 C34 180.0(4) . . . . ?
C32 C33 C34 C35 0.3(7) . . . . ?
C33 C34 C35 C36 -1.1(8) . . . . ?
C34 C35 C36 C37 -0.2(8) . . . . ?
C35 C36 C37 C38 -176.9(5) . . . . ?
C35 C36 C37 C32 2.1(7) . . . . ?
C33 C32 C37 C36 -2.9(7) . . . . ?
C31 C32 C37 C36 178.8(4) . . . . ?
C33 C32 C37 C38 176.2(4) . . . . ?
C31 C32 C37 C38 -2.1(7) . . . . ?
C36 C37 C38 C39 177.4(5) . . . . ?
C32 C37 C38 C39 -1.7(7) . . . . ?
C37 C38 C39 C30 2.0(8) . . . . ?
C31 C30 C39 C38 1.6(7) . . . . ?
O3 C30 C39 C38 178.3(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.538
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.100





_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane / hexane'
_chemical_compound_source        'Synthesis in the lab.'
_database_code_depnum_ccdc_archive 'CCDC 1014599'
