# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
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#                                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
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data_3s

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H24 Ir N4 S2, F6 P'
_chemical_formula_sum            'C34 H24 F6 Ir N4 P S2'
_chemical_formula_weight         889.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1

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

_cell_length_a                   9.6280(8)
_cell_length_b                   12.2606(10)
_cell_length_c                   13.9602(12)
_cell_angle_alpha                94.621(4)
_cell_angle_beta                 103.208(4)
_cell_angle_gamma                95.953(4)
_cell_volume                     1586.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9951
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      35.26

_exptl_crystal_description       Block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             868
_exptl_absorpt_coefficient_mu    4.459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3481
_exptl_absorpt_correction_T_max  0.5544
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(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 APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43407
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         29.30
_reflns_number_total             8611
_reflns_number_gt                8283
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0167P)^2^+1.2498P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8611
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0183
_refine_ls_wR_factor_ref         0.0498
_refine_ls_wR_factor_gt          0.0473
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_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
Ir1 Ir 0.688365(8) 0.787114(6) 0.750361(5) 0.01169(3) Uani 1 1 d . . .
N1 N 0.6617(2) 0.84714(15) 0.60943(14) 0.0161(3) Uani 1 1 d . . .
N2 N 0.5391(2) 0.65758(14) 0.65051(13) 0.0150(3) Uani 1 1 d . . .
C1 C 0.7415(3) 0.93561(18) 0.58944(17) 0.0206(4) Uani 1 1 d . . .
H1A H 0.8203 0.9718 0.6398 0.025 Uiso 1 1 calc R . .
C2 C 0.7121(3) 0.9753(2) 0.49800(19) 0.0278(5) Uani 1 1 d . . .
H2A H 0.7709 1.0368 0.4850 0.033 Uiso 1 1 calc R . .
C3 C 0.5956(3) 0.9237(2) 0.4259(2) 0.0322(6) Uani 1 1 d . . .
H3A H 0.5720 0.9507 0.3631 0.039 Uiso 1 1 calc R . .
C4 C 0.5135(3) 0.8327(2) 0.44564(19) 0.0271(5) Uani 1 1 d . . .
H4A H 0.4335 0.7962 0.3964 0.033 Uiso 1 1 calc R . .
C5 C 0.5495(2) 0.79546(18) 0.53820(16) 0.0180(4) Uani 1 1 d . . .
C6 C 0.4740(2) 0.69528(17) 0.56425(15) 0.0160(4) Uani 1 1 d . . .
C7 C 0.3461(2) 0.64219(19) 0.50399(17) 0.0205(4) Uani 1 1 d . . .
H7A H 0.3011 0.6719 0.4457 0.025 Uiso 1 1 calc R . .
C8 C 0.2847(3) 0.5450(2) 0.53006(18) 0.0230(5) Uani 1 1 d . . .
H8A H 0.1947 0.5091 0.4916 0.028 Uiso 1 1 calc R . .
C9 C 0.3561(3) 0.50119(19) 0.61255(17) 0.0207(4) Uani 1 1 d . . .
H9A H 0.3185 0.4324 0.6291 0.025 Uiso 1 1 calc R . .
C10 C 0.4839(2) 0.55840(17) 0.67160(16) 0.0158(4) Uani 1 1 d . . .
C11 C 0.5639(2) 0.50454(16) 0.75452(16) 0.0163(4) Uani 1 1 d . . .
C12 C 0.6884(3) 0.46097(18) 0.74457(17) 0.0195(4) Uani 1 1 d . . .
H12A H 0.7275 0.4746 0.6894 0.023 Uiso 1 1 calc R . .
C13 C 0.7554(3) 0.39769(19) 0.81505(18) 0.0234(5) Uani 1 1 d . . .
H13A H 0.8384 0.3657 0.8070 0.028 Uiso 1 1 calc R . .
C14 C 0.7010(3) 0.38116(19) 0.89752(19) 0.0253(5) Uani 1 1 d . . .
H14A H 0.7479 0.3390 0.9465 0.030 Uiso 1 1 calc R . .
C15 C 0.5790(3) 0.4258(2) 0.90842(18) 0.0252(5) Uani 1 1 d . . .
H15A H 0.5430 0.4154 0.9654 0.030 Uiso 1 1 calc R . .
C16 C 0.5089(3) 0.48594(19) 0.83618(18) 0.0218(4) Uani 1 1 d . . .
H16A H 0.4231 0.5144 0.8427 0.026 Uiso 1 1 calc R . .
N3 N 0.5262(2) 0.87654(15) 0.77430(14) 0.0164(3) Uani 1 1 d . . .
C17 C 0.3835(2) 0.8436(2) 0.74481(18) 0.0225(5) Uani 1 1 d . . .
H17A H 0.3515 0.7715 0.7116 0.027 Uiso 1 1 calc R . .
C18 C 0.2821(3) 0.9099(2) 0.7608(2) 0.0318(6) Uani 1 1 d . . .
H18A H 0.1824 0.8844 0.7378 0.038 Uiso 1 1 calc R . .
C19 C 0.3281(3) 1.0147(2) 0.8111(2) 0.0332(6) Uani 1 1 d . . .
H19A H 0.2601 1.0618 0.8232 0.040 Uiso 1 1 calc R . .
C20 C 0.4734(3) 1.0495(2) 0.8431(2) 0.0271(5) Uani 1 1 d . . .
H20A H 0.5064 1.1206 0.8782 0.033 Uiso 1 1 calc R . .
C21 C 0.5722(2) 0.97991(18) 0.82379(17) 0.0187(4) Uani 1 1 d . . .
C22 C 0.7264(2) 1.00381(17) 0.84975(17) 0.0188(4) Uani 1 1 d . . .
C23 C 0.8056(2) 0.92449(17) 0.82402(16) 0.0152(4) Uani 1 1 d . . .
C24 C 0.9556(2) 0.96179(18) 0.85513(17) 0.0204(4) Uani 1 1 d . . .
H24A H 1.0281 0.9182 0.8451 0.025 Uiso 1 1 calc R . .
C25 C 0.9841(3) 1.0673(2) 0.9010(2) 0.0255(5) Uani 1 1 d . . .
H25A H 1.0784 1.1051 0.9259 0.031 Uiso 1 1 calc R . .
S1 S 0.83179(7) 1.12376(5) 0.90876(5) 0.02624(12) Uani 1 1 d . . .
N4 N 0.8634(2) 0.70745(14) 0.74621(13) 0.0142(3) Uani 1 1 d . . .
C26 C 0.9215(2) 0.69515(18) 0.66735(16) 0.0181(4) Uani 1 1 d . . .
H26A H 0.8814 0.7273 0.6092 0.022 Uiso 1 1 calc R . .
C27 C 1.0373(3) 0.6376(2) 0.66826(18) 0.0235(5) Uani 1 1 d . . .
H27A H 1.0756 0.6294 0.6115 0.028 Uiso 1 1 calc R . .
C28 C 1.0972(3) 0.5915(2) 0.75376(19) 0.0254(5) Uani 1 1 d . . .
H28A H 1.1761 0.5505 0.7557 0.031 Uiso 1 1 calc R . .
C29 C 1.0410(3) 0.60584(19) 0.83518(18) 0.0221(4) Uani 1 1 d . . .
H29A H 1.0828 0.5764 0.8945 0.026 Uiso 1 1 calc R . .
C30 C 0.9230(2) 0.66346(17) 0.83093(16) 0.0161(4) Uani 1 1 d . . .
C31 C 0.8464(2) 0.68083(17) 0.90671(15) 0.0159(4) Uani 1 1 d . . .
C32 C 0.7239(2) 0.73215(17) 0.88456(15) 0.0148(4) Uani 1 1 d . . .
C33 C 0.6638(2) 0.74382(18) 0.96878(16) 0.0187(4) Uani 1 1 d . . .
H33A H 0.5796 0.7778 0.9689 0.022 Uiso 1 1 calc R . .
C34 C 0.7396(3) 0.70123(19) 1.04888(17) 0.0219(5) Uani 1 1 d . . .
H34A H 0.7136 0.7022 1.1106 0.026 Uiso 1 1 calc R . .
S2 S 0.88674(6) 0.64585(4) 1.02656(4) 0.02040(11) Uani 1 1 d . . .
P1 P -0.03215(8) 0.75037(6) 0.38434(5) 0.02666(13) Uani 1 1 d . . .
F10 F -0.1270(3) 0.6974(2) 0.27907(14) 0.0623(6) Uani 1 1 d . . .
F11 F -0.0088(2) 0.62869(14) 0.41389(14) 0.0441(4) Uani 1 1 d . . .
F12 F 0.1105(2) 0.7578(2) 0.34485(15) 0.0577(6) Uani 1 1 d . . .
F13 F -0.17303(19) 0.74202(15) 0.42763(15) 0.0427(4) Uani 1 1 d . . .
F14 F -0.0555(2) 0.87073(16) 0.35664(17) 0.0536(5) Uani 1 1 d . . .
F15 F 0.0625(2) 0.79831(15) 0.49237(13) 0.0453(5) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ir1 0.01236(4) 0.01065(4) 0.01175(4) 0.00131(3) 0.00244(3) 0.00095(3)
N1 0.0174(9) 0.0160(8) 0.0161(8) 0.0044(7) 0.0046(7) 0.0041(7)
N2 0.0157(8) 0.0136(8) 0.0154(8) 0.0006(6) 0.0036(7) 0.0025(6)
C1 0.0227(11) 0.0184(10) 0.0219(11) 0.0060(8) 0.0071(9) 0.0013(8)
C2 0.0323(13) 0.0237(11) 0.0290(13) 0.0125(10) 0.0085(11) 0.0009(10)
C3 0.0397(15) 0.0335(14) 0.0234(12) 0.0162(11) 0.0040(11) 0.0030(11)
C4 0.0289(13) 0.0285(12) 0.0212(11) 0.0072(9) -0.0007(10) 0.0029(10)
C5 0.0198(10) 0.0181(10) 0.0164(10) 0.0031(8) 0.0037(8) 0.0045(8)
C6 0.0177(10) 0.0156(9) 0.0143(9) 0.0000(7) 0.0031(8) 0.0034(8)
C7 0.0194(11) 0.0237(11) 0.0163(10) -0.0003(8) 0.0000(8) 0.0045(8)
C8 0.0183(11) 0.0243(11) 0.0227(11) -0.0039(9) 0.0013(9) -0.0016(9)
C9 0.0197(11) 0.0181(10) 0.0219(11) -0.0014(8) 0.0037(9) -0.0031(8)
C10 0.0163(10) 0.0140(9) 0.0178(10) 0.0014(7) 0.0053(8) 0.0018(7)
C11 0.0183(10) 0.0115(9) 0.0170(10) 0.0007(7) 0.0013(8) -0.0006(7)
C12 0.0221(11) 0.0168(10) 0.0192(10) -0.0020(8) 0.0051(9) 0.0027(8)
C13 0.0244(12) 0.0191(10) 0.0248(11) -0.0023(9) 0.0010(9) 0.0079(9)
C14 0.0315(13) 0.0165(10) 0.0247(12) 0.0040(9) -0.0013(10) 0.0040(9)
C15 0.0289(13) 0.0250(11) 0.0224(11) 0.0079(9) 0.0075(10) -0.0001(9)
C16 0.0195(11) 0.0239(11) 0.0232(11) 0.0069(9) 0.0063(9) 0.0022(9)
N3 0.0151(9) 0.0171(8) 0.0175(8) 0.0016(7) 0.0042(7) 0.0031(7)
C17 0.0162(11) 0.0244(11) 0.0261(12) -0.0026(9) 0.0065(9) 0.0002(8)
C18 0.0198(12) 0.0339(14) 0.0420(16) -0.0035(12) 0.0107(11) 0.0036(10)
C19 0.0249(13) 0.0302(13) 0.0463(16) -0.0058(12) 0.0129(12) 0.0097(10)
C20 0.0245(12) 0.0218(11) 0.0348(14) -0.0055(10) 0.0075(10) 0.0073(9)
C21 0.0177(10) 0.0171(10) 0.0214(10) 0.0000(8) 0.0048(8) 0.0041(8)
C22 0.0193(11) 0.0148(9) 0.0200(10) -0.0010(8) 0.0017(8) 0.0011(8)
C23 0.0154(10) 0.0136(9) 0.0160(9) 0.0011(7) 0.0033(8) 0.0007(7)
C24 0.0185(11) 0.0170(10) 0.0249(11) -0.0002(8) 0.0056(9) -0.0009(8)
C25 0.0205(12) 0.0192(11) 0.0336(13) -0.0025(9) 0.0039(10) -0.0024(9)
S1 0.0242(3) 0.0145(2) 0.0356(3) -0.0065(2) 0.0017(2) 0.0012(2)
N4 0.0142(8) 0.0133(8) 0.0144(8) 0.0000(6) 0.0025(6) 0.0011(6)
C26 0.0181(10) 0.0185(10) 0.0171(10) -0.0013(8) 0.0045(8) 0.0015(8)
C27 0.0226(12) 0.0238(11) 0.0256(12) -0.0013(9) 0.0088(9) 0.0054(9)
C28 0.0197(11) 0.0248(12) 0.0315(13) 0.0012(10) 0.0032(10) 0.0092(9)
C29 0.0207(11) 0.0199(10) 0.0239(11) 0.0033(9) 0.0000(9) 0.0057(8)
C30 0.0175(10) 0.0129(9) 0.0160(10) 0.0012(7) 0.0006(8) 0.0005(7)
C31 0.0183(10) 0.0139(9) 0.0137(9) 0.0023(7) 0.0006(8) 0.0001(7)
C32 0.0164(10) 0.0127(9) 0.0132(9) 0.0005(7) 0.0014(8) -0.0027(7)
C33 0.0196(11) 0.0191(10) 0.0164(10) 0.0005(8) 0.0043(8) -0.0016(8)
C34 0.0256(12) 0.0216(11) 0.0173(10) 0.0017(8) 0.0064(9) -0.0045(9)
S2 0.0252(3) 0.0181(2) 0.0149(2) 0.00471(19) -0.0010(2) -0.0002(2)
P1 0.0272(3) 0.0292(3) 0.0231(3) 0.0045(2) 0.0038(3) 0.0053(3)
F10 0.0709(15) 0.0766(15) 0.0263(9) -0.0007(10) -0.0162(10) 0.0161(12)
F11 0.0524(11) 0.0300(9) 0.0432(10) 0.0022(7) -0.0046(8) 0.0111(8)
F12 0.0439(11) 0.0978(17) 0.0463(11) 0.0294(11) 0.0249(9) 0.0289(11)
F13 0.0334(9) 0.0371(9) 0.0605(12) 0.0072(8) 0.0184(9) 0.0008(7)
F14 0.0500(12) 0.0388(10) 0.0796(15) 0.0312(10) 0.0203(11) 0.0104(9)
F15 0.0534(11) 0.0423(10) 0.0303(9) -0.0011(7) 0.0037(8) -0.0213(8)

_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
Ir1 C23 1.991(2) . ?
Ir1 C32 2.010(2) . ?
Ir1 N4 2.0430(18) . ?
Ir1 N3 2.0703(18) . ?
Ir1 N1 2.1260(18) . ?
Ir1 N2 2.1875(18) . ?
N1 C1 1.349(3) . ?
N1 C5 1.350(3) . ?
N2 C10 1.358(3) . ?
N2 C6 1.364(3) . ?
C1 C2 1.382(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.380(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.383(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.386(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.475(3) . ?
C6 C7 1.386(3) . ?
C7 C8 1.387(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.379(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.396(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.480(3) . ?
C11 C16 1.387(3) . ?
C11 C12 1.392(3) . ?
C12 C13 1.387(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.390(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.380(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.389(3) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
N3 C17 1.349(3) . ?
N3 C21 1.372(3) . ?
C17 C18 1.378(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.391(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.378(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.398(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.438(3) . ?
C22 C23 1.371(3) . ?
C22 S1 1.728(2) . ?
C23 C24 1.424(3) . ?
C24 C25 1.369(3) . ?
C24 H24A 0.9500 . ?
C25 S1 1.706(3) . ?
C25 H25A 0.9500 . ?
N4 C26 1.349(3) . ?
N4 C30 1.370(3) . ?
C26 C27 1.378(3) . ?
C26 H26A 0.9500 . ?
C27 C28 1.392(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.372(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.391(3) . ?
C29 H29A 0.9500 . ?
C30 C31 1.436(3) . ?
C31 C32 1.379(3) . ?
C31 S2 1.728(2) . ?
C32 C33 1.428(3) . ?
C33 C34 1.363(3) . ?
C33 H33A 0.9500 . ?
C34 S2 1.712(3) . ?
C34 H34A 0.9500 . ?
P1 F14 1.5808(19) . ?
P1 F10 1.589(2) . ?
P1 F12 1.590(2) . ?
P1 F15 1.6028(19) . ?
P1 F13 1.6035(19) . ?
P1 F11 1.6040(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 Ir1 C32 83.77(8) . . ?
C23 Ir1 N4 93.88(8) . . ?
C32 Ir1 N4 80.11(8) . . ?
C23 Ir1 N3 79.98(8) . . ?
C32 Ir1 N3 94.13(8) . . ?
N4 Ir1 N3 172.06(7) . . ?
C23 Ir1 N1 94.62(8) . . ?
C32 Ir1 N1 177.24(7) . . ?
N4 Ir1 N1 97.80(7) . . ?
N3 Ir1 N1 87.78(7) . . ?
C23 Ir1 N2 169.01(8) . . ?
C32 Ir1 N2 105.69(7) . . ?
N4 Ir1 N2 93.30(7) . . ?
N3 Ir1 N2 93.53(7) . . ?
N1 Ir1 N2 76.15(7) . . ?
C1 N1 C5 119.24(19) . . ?
C1 N1 Ir1 124.83(16) . . ?
C5 N1 Ir1 115.76(14) . . ?
C10 N2 C6 118.02(19) . . ?
C10 N2 Ir1 128.39(15) . . ?
C6 N2 Ir1 111.91(13) . . ?
N1 C1 C2 122.0(2) . . ?
N1 C1 H1A 119.0 . . ?
C2 C1 H1A 119.0 . . ?
C3 C2 C1 118.6(2) . . ?
C3 C2 H2A 120.7 . . ?
C1 C2 H2A 120.7 . . ?
C2 C3 C4 119.7(2) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C3 C4 C5 119.1(2) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
N1 C5 C4 121.3(2) . . ?
N1 C5 C6 115.61(18) . . ?
C4 C5 C6 123.1(2) . . ?
N2 C6 C7 122.3(2) . . ?
N2 C6 C5 115.80(19) . . ?
C7 C6 C5 121.9(2) . . ?
C6 C7 C8 119.0(2) . . ?
C6 C7 H7A 120.5 . . ?
C8 C7 H7A 120.5 . . ?
C9 C8 C7 119.1(2) . . ?
C9 C8 H8A 120.5 . . ?
C7 C8 H8A 120.5 . . ?
C8 C9 C10 119.7(2) . . ?
C8 C9 H9A 120.1 . . ?
C10 C9 H9A 120.1 . . ?
N2 C10 C9 121.4(2) . . ?
N2 C10 C11 120.27(19) . . ?
C9 C10 C11 118.15(19) . . ?
C16 C11 C12 119.6(2) . . ?
C16 C11 C10 121.3(2) . . ?
C12 C11 C10 118.72(19) . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
C12 C13 C14 119.8(2) . . ?
C12 C13 H13A 120.1 . . ?
C14 C13 H13A 120.1 . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C16 120.0(2) . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C11 C16 C15 120.2(2) . . ?
C11 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C17 N3 C21 118.48(19) . . ?
C17 N3 Ir1 126.48(16) . . ?
C21 N3 Ir1 115.02(15) . . ?
N3 C17 C18 122.9(2) . . ?
N3 C17 H17A 118.6 . . ?
C18 C17 H17A 118.6 . . ?
C17 C18 C19 118.9(2) . . ?
C17 C18 H18A 120.5 . . ?
C19 C18 H18A 120.5 . . ?
C20 C19 C18 119.2(2) . . ?
C20 C19 H19A 120.4 . . ?
C18 C19 H19A 120.4 . . ?
C19 C20 C21 119.8(2) . . ?
C19 C20 H20A 120.1 . . ?
C21 C20 H20A 120.1 . . ?
N3 C21 C20 120.8(2) . . ?
N3 C21 C22 112.22(19) . . ?
C20 C21 C22 127.0(2) . . ?
C23 C22 C21 118.4(2) . . ?
C23 C22 S1 112.85(17) . . ?
C21 C22 S1 128.69(17) . . ?
C22 C23 C24 111.02(19) . . ?
C22 C23 Ir1 114.31(16) . . ?
C24 C23 Ir1 134.65(16) . . ?
C25 C24 C23 112.7(2) . . ?
C25 C24 H24A 123.7 . . ?
C23 C24 H24A 123.7 . . ?
C24 C25 S1 112.70(19) . . ?
C24 C25 H25A 123.7 . . ?
S1 C25 H25A 123.7 . . ?
C25 S1 C22 90.75(11) . . ?
C26 N4 C30 119.11(19) . . ?
C26 N4 Ir1 125.01(15) . . ?
C30 N4 Ir1 115.87(14) . . ?
N4 C26 C27 122.2(2) . . ?
N4 C26 H26A 118.9 . . ?
C27 C26 H26A 118.9 . . ?
C26 C27 C28 118.9(2) . . ?
C26 C27 H27A 120.5 . . ?
C28 C27 H27A 120.5 . . ?
C29 C28 C27 119.3(2) . . ?
C29 C28 H28A 120.3 . . ?
C27 C28 H28A 120.3 . . ?
C28 C29 C30 120.0(2) . . ?
C28 C29 H29A 120.0 . . ?
C30 C29 H29A 120.0 . . ?
N4 C30 C29 120.4(2) . . ?
N4 C30 C31 112.27(19) . . ?
C29 C30 C31 127.3(2) . . ?
C32 C31 C30 118.20(19) . . ?
C32 C31 S2 113.22(16) . . ?
C30 C31 S2 128.58(17) . . ?
C31 C32 C33 110.33(19) . . ?
C31 C32 Ir1 113.25(15) . . ?
C33 C32 Ir1 135.91(17) . . ?
C34 C33 C32 113.1(2) . . ?
C34 C33 H33A 123.4 . . ?
C32 C33 H33A 123.4 . . ?
C33 C34 S2 112.86(18) . . ?
C33 C34 H34A 123.6 . . ?
S2 C34 H34A 123.6 . . ?
C34 S2 C31 90.45(11) . . ?
F14 P1 F10 91.40(13) . . ?
F14 P1 F12 90.18(11) . . ?
F10 P1 F12 91.70(13) . . ?
F14 P1 F15 91.12(12) . . ?
F10 P1 F15 177.35(12) . . ?
F12 P1 F15 89.13(12) . . ?
F14 P1 F13 90.86(10) . . ?
F10 P1 F13 89.85(12) . . ?
F12 P1 F13 178.11(11) . . ?
F15 P1 F13 89.28(11) . . ?
F14 P1 F11 179.23(12) . . ?
F10 P1 F11 89.17(11) . . ?
F12 P1 F11 90.33(12) . . ?
F15 P1 F11 88.30(10) . . ?
F13 P1 F11 88.62(10) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        29.30
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.121
_database_code_depnum_ccdc_archive 'CCDC 949190'
#######################################################################
#
#                 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_global
_audit_creation_date             12-05-14
_audit_creation_method           CRYSTALS_ver_14.23

_oxford_structure_analysis_title 'ab056_123k_0ma in P2(1)/n'
_chemical_name_systematic        ?
_chemical_melting_point          ?


_cell_length_a                   8.5217(8)
_cell_length_b                   5.3745(5)
_cell_length_c                   12.8745(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.203(4)
_cell_angle_gamma                90
_cell_volume                     569.01(9)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C12 H12 N2 S2 
# Dc =      1.45 Fooo =    260.00 Mu =      4.39 M =    124.19
# Found Formula = C12 H12 N2 S2 
# Dc =      1.45 FOOO =    260.00 Mu =      4.39 M =    124.19

_chemical_formula_sum            'C12 H12 N2 S2'
_chemical_formula_moiety         'C12 H12 N2 S2'
_chemical_compound_source        ?
_chemical_formula_weight         248.37


_cell_measurement_reflns_used    2874
_cell_measurement_theta_min      3
_cell_measurement_theta_max      33
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.080
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_max          0.190

_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             260
_exptl_absorpt_coefficient_mu    0.439

# Sheldrick geometric approximatio 0.94 0.97 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.97
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       '\f & \w scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      123
_diffrn_reflns_number            8091
_reflns_number_total             1891
_diffrn_reflns_av_R_equivalents  0.029
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 1891 
# Theoretical number of reflections is about 3786 


_diffrn_reflns_theta_min         3.310
_diffrn_reflns_theta_max         31.495
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        31.495
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_reflns_limit_h_min              -12
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              7
_reflns_limit_l_min              0
_reflns_limit_l_max              18

_oxford_diffrn_Wilson_B_factor   1.27
_oxford_diffrn_Wilson_scale      11.64

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.24
_refine_diff_density_max         0.38


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         1424
_refine_ls_number_restraints     0
_refine_ls_number_parameters     73
_oxford_refine_ls_R_factor_ref   0.0275
_refine_ls_wR_factor_ref         0.0385
_refine_ls_goodness_of_fit_ref   1.0768
_refine_ls_shift/su_max          0.0006060
_refine_ls_shift/su_mean         0.0000569


# The values computed from all data 
_oxford_reflns_number_all        1890
_refine_ls_R_factor_all          0.0369
_refine_ls_wR_factor_all         0.0580

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                1556
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_gt          0.0401

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F) + ( 0.00P)^2^ + 0.01P] 
 ,where P=(max(Fo,0) + 2Fc)/3 
;

# start Validation Reply Form
_vrf_PLAT962_I                   
;
PROBLEM: Number of Input Relections with Sigma(Fo\^2) =  0          2      
RESPONSE: Careful testing showed that none of the sigmas are zero
;
# end Validation Reply Form

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
N1 N -0.01432(14) 0.26271(19) 0.08540(8) 0.0153 1.0000 Uani . . . . . .
C1 C 0.05485(15) 0.0945(2) 0.03317(9) 0.0136 1.0000 Uani . . . . . .
C2 C 0.21984(15) 0.0928(2) 0.03947(9) 0.0149 1.0000 Uani . . . . . .
C3 C 0.32102(15) 0.2740(2) 0.10037(10) 0.0143 1.0000 Uani . . . . . .
C4 C 0.25049(15) 0.4522(2) 0.15225(9) 0.0158 1.0000 Uani . . . . . .
C5 C 0.08415(16) 0.4366(2) 0.14219(9) 0.0165 1.0000 Uani . . . . . .
C6 C 0.61521(17) 0.5263(3) 0.18025(11) 0.0227 1.0000 Uani . . . . . .
S1 S 0.52823(4) 0.25368(6) 0.10691(3) 0.0174 1.0000 Uani . . . . . .
H21 H 0.2630 -0.0322 0.0032 0.0194 1.0000 Uiso R . . . . .
H41 H 0.3119 0.5829 0.1932 0.0201 1.0000 Uiso R . . . . .
H51 H 0.0345 0.5582 0.1791 0.0195 1.0000 Uiso R . . . . .
H63 H 0.5660 0.6768 0.1448 0.0341 1.0000 Uiso R . . . . .
H62 H 0.7287 0.5243 0.1818 0.0350 1.0000 Uiso R . . . . .
H61 H 0.6037 0.5206 0.2528 0.0345 1.0000 Uiso R . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0162(5) 0.0157(5) 0.0139(4) -0.0016(4) 0.0040(4) 0.0008(4)
C1 0.0151(6) 0.0134(5) 0.0122(5) -0.0002(4) 0.0034(4) 0.0003(4)
C2 0.0145(6) 0.0152(6) 0.0153(5) -0.0022(4) 0.0043(4) 0.0002(4)
C3 0.0144(5) 0.0155(6) 0.0127(5) 0.0015(4) 0.0030(4) 0.0001(4)
C4 0.0165(6) 0.0147(6) 0.0152(5) -0.0021(4) 0.0021(4) -0.0009(4)
C5 0.0184(6) 0.0157(6) 0.0154(5) -0.0024(4) 0.0046(4) 0.0015(5)
C6 0.0180(6) 0.0247(7) 0.0242(6) -0.0062(5) 0.0033(5) -0.0053(5)
S1 0.01361(15) 0.01830(16) 0.02004(16) -0.00338(12) 0.00377(11) -0.00065(12)

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.2994(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 . C1 . 1.3507(15) yes
N1 . C5 . 1.3379(16) yes
C1 . C1 2_555 1.489(2) yes
C1 . C2 . 1.3870(17) yes
C2 . C3 . 1.3970(17) yes
C2 . H21 . 0.946 no
C3 . C4 . 1.3911(17) yes
C3 . S1 . 1.7490(13) yes
C4 . C5 . 1.3918(18) yes
C4 . H41 . 0.949 no
C5 . H51 . 0.968 no
C6 . S1 . 1.7944(14) yes
C6 . H63 . 0.969 no
C6 . H62 . 0.962 no
C6 . H61 . 0.965 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 . N1 . C5 . 116.52(11) yes
C1 2_555 C1 . N1 . 116.87(13) yes
C1 2_555 C1 . C2 . 120.22(13) yes
N1 . C1 . C2 . 122.91(11) yes
C1 . C2 . C3 . 119.68(11) yes
C1 . C2 . H21 . 119.7 no
C3 . C2 . H21 . 120.6 no
C2 . C3 . C4 . 117.94(11) yes
C2 . C3 . S1 . 116.76(9) yes
C4 . C3 . S1 . 125.28(10) yes
C3 . C4 . C5 . 118.14(11) yes
C3 . C4 . H41 . 122.1 no
C5 . C4 . H41 . 119.8 no
C4 . C5 . N1 . 124.78(12) yes
C4 . C5 . H51 . 118.6 no
N1 . C5 . H51 . 116.6 no
S1 . C6 . H63 . 111.4 no
S1 . C6 . H62 . 106.1 no
H63 . C6 . H62 . 109.1 no
S1 . C6 . H61 . 110.5 no
H63 . C6 . H61 . 109.9 no
H62 . C6 . H61 . 109.7 no
C6 . S1 . C3 . 104.30(6) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 14/05/12 at 14:08:14
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  63,X'S) H   (  62,X'S) H   (  61,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 14/05/12 at 14:08:14
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
_database_code_depnum_ccdc_archive 'CCDC 949191'
#######################################################################
#
#                 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_ab60

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C30 H24 Ir N4 S4), 2(F6 P), C H2 Cl2'
_chemical_formula_sum            'C61 H50 Cl2 F12 Ir2 N8 P2 S8'
_chemical_formula_weight         1896.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  -P2ybc

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

_cell_length_a                   9.3688(3)
_cell_length_b                   14.4939(5)
_cell_length_c                   24.5780(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.535(2)
_cell_angle_gamma                90.00
_cell_volume                     3336.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9249
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      31.56

_exptl_crystal_description       Block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1852
_exptl_absorpt_coefficient_mu    4.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3053
_exptl_absorpt_correction_T_max  0.6649
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(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 APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            113585
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.55
_diffrn_reflns_theta_max         31.00
_reflns_number_total             10602
_reflns_number_gt                9581
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0029P)^2^+10.2642P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10602
_refine_ls_number_parameters     578
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0541
_refine_ls_wR_factor_gt          0.0519
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.002

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
Ir1 Ir 0.721818(7) 0.606943(5) 0.287611(3) 0.01849(1) Uani 1 1 d . . .
S1 S 0.52778(6) 0.24542(4) 0.43422(2) 0.03996(13) Uani 1 1 d . A .
S2 S 1.25263(5) 0.47496(5) 0.45465(2) 0.04317(15) Uani 1 1 d . . .
S3 S 0.94506(6) 0.80024(4) 0.17710(2) 0.04148(14) Uani 1 1 d . . .
S4 S 0.28520(6) 0.71664(5) 0.24759(3) 0.02647(14) Uani 0.8067(12) 1 d P A 1
N1 N 0.65533(15) 0.48261(11) 0.32551(6) 0.0204(3) Uani 1 1 d . A .
N2 N 0.89930(15) 0.57051(10) 0.33825(6) 0.0171(3) Uani 1 1 d . A .
N3 N 0.82020(16) 0.54859(12) 0.22201(6) 0.0241(3) Uani 1 1 d . A .
N4 N 0.6222(2) 0.68418(15) 0.34779(9) 0.0231(5) Uani 0.8067(12) 1 d PU A 1
C1 C 0.5304(2) 0.43893(14) 0.31619(8) 0.0273(4) Uani 1 1 d . . .
H1A H 0.4705 0.4598 0.2869 0.033 Uiso 1 1 calc R A .
C2 C 0.4843(2) 0.36559(15) 0.34676(8) 0.0316(5) Uani 1 1 d . A .
H2A H 0.3956 0.3365 0.3383 0.038 Uiso 1 1 calc R . .
C3 C 0.5702(2) 0.33477(13) 0.39040(8) 0.0272(4) Uani 1 1 d . . .
C4 C 0.70202(19) 0.37839(12) 0.39952(7) 0.0222(4) Uani 1 1 d . A .
H4A H 0.7641 0.3582 0.4283 0.027 Uiso 1 1 calc R . .
C5 C 0.74173(17) 0.45069(12) 0.36671(7) 0.0176(3) Uani 1 1 d . . .
C6 C 0.88121(17) 0.49799(11) 0.37259(6) 0.0164(3) Uani 1 1 d . A .
C7 C 0.98820(18) 0.46983(12) 0.40879(7) 0.0197(3) Uani 1 1 d . . .
H7A H 0.9721 0.4201 0.4330 0.024 Uiso 1 1 calc R A .
C8 C 1.12020(18) 0.51504(14) 0.40949(7) 0.0234(4) Uani 1 1 d . A .
C9 C 1.13802(19) 0.58788(14) 0.37344(8) 0.0252(4) Uani 1 1 d . . .
H9A H 1.2266 0.6197 0.3724 0.030 Uiso 1 1 calc R A .
C10 C 1.02569(18) 0.61342(13) 0.33924(7) 0.0218(4) Uani 1 1 d . A .
H10A H 1.0388 0.6639 0.3152 0.026 Uiso 1 1 calc R . .
C11 C 0.3498(3) 0.21418(18) 0.41197(12) 0.0502(6) Uani 1 1 d . . .
H11A H 0.2860 0.2672 0.4162 0.075 Uiso 1 1 calc R A .
H11B H 0.3161 0.1626 0.4340 0.075 Uiso 1 1 calc R . .
H11C H 0.3502 0.1957 0.3736 0.075 Uiso 1 1 calc R . .
C12 C 1.3983(2) 0.5524(3) 0.44183(12) 0.0662(9) Uani 1 1 d U . .
H12A H 1.4158 0.5539 0.4027 0.099 Uiso 1 1 calc R . .
H12B H 1.4844 0.5310 0.4615 0.099 Uiso 1 1 calc R . .
H12C H 1.3738 0.6145 0.4543 0.099 Uiso 1 1 calc R . .
C13 C 0.8234(2) 0.45832(16) 0.21008(8) 0.0317(5) Uani 1 1 d . . .
H13A H 0.7777 0.4161 0.2335 0.038 Uiso 1 1 calc R A .
C14 C 0.8909(2) 0.42438(19) 0.16482(10) 0.0441(6) Uani 1 1 d . A .
H14A H 0.8934 0.3599 0.1578 0.053 Uiso 1 1 calc R . .
C15 C 0.9548(3) 0.4860(2) 0.12989(10) 0.0487(7) Uani 1 1 d . . .
H15A H 0.9987 0.4644 0.0979 0.058 Uiso 1 1 calc R A .
C16 C 0.9540(2) 0.5779(2) 0.14178(8) 0.0410(6) Uani 1 1 d . A .
H16A H 0.9985 0.6206 0.1183 0.049 Uiso 1 1 calc R . .
C17 C 0.88747(19) 0.60948(16) 0.18874(7) 0.0284(4) Uani 1 1 d . . .
C18 C 0.8776(2) 0.70256(15) 0.20723(8) 0.0284(4) Uani 1 1 d . A .
C19 C 0.80164(19) 0.72077(13) 0.25334(8) 0.0251(4) Uani 1 1 d . A .
C20 C 0.7992(2) 0.81720(15) 0.26422(9) 0.0339(5) Uani 1 1 d . . .
H20A H 0.7525 0.8440 0.2942 0.041 Uiso 1 1 calc R A .
C21 C 0.8720(3) 0.86711(17) 0.22641(10) 0.0426(6) Uani 1 1 d . A .
H21A H 0.8810 0.9324 0.2276 0.051 Uiso 1 1 calc R . .
C22 C 0.6823(4) 0.7058(2) 0.39611(12) 0.0365(7) Uani 0.8067(12) 1 d PDU A 1
H22A H 0.7749 0.6824 0.4047 0.044 Uiso 0.8067(12) 1 calc PR A 1
C23 C 0.6179(3) 0.7593(3) 0.43336(13) 0.0614(10) Uani 0.8067(12) 1 d P A 1
H23A H 0.6638 0.7728 0.4674 0.074 Uiso 0.8067(12) 1 calc PR A 1
C24 C 0.4825(4) 0.7943(3) 0.42050(14) 0.0645(9) Uani 0.8067(12) 1 d PU A 1
H24A H 0.4330 0.8304 0.4462 0.077 Uiso 0.8067(12) 1 calc PR A 1
C25 C 0.4218(3) 0.7758(2) 0.37038(14) 0.0440(8) Uani 0.8067(12) 1 d P A 1
H25A H 0.3314 0.8011 0.3603 0.053 Uiso 0.8067(12) 1 calc PR A 1
C26 C 0.4940(3) 0.71949(17) 0.33411(10) 0.0234(5) Uani 0.8067(12) 1 d P A 1
C27 C 0.4458(2) 0.69242(15) 0.28031(9) 0.0196(5) Uani 0.8067(12) 1 d P A 1
C28 C 0.5352(2) 0.63783(16) 0.25004(9) 0.0186(5) Uani 0.8067(12) 1 d P A 1
C29 C 0.4683(3) 0.61617(19) 0.19874(10) 0.0279(5) Uani 0.8067(12) 1 d PU A 1
H29A H 0.5123 0.5796 0.1718 0.034 Uiso 0.8067(12) 1 calc PR A 1
C30 C 0.3348(3) 0.6532(2) 0.19212(10) 0.0317(6) Uani 0.8067(12) 1 d PU A 1
H30A H 0.2761 0.6448 0.1604 0.038 Uiso 0.8067(12) 1 calc PR A 1
S4' S 0.2788(3) 0.6690(3) 0.23085(14) 0.0480(10) Uani 0.1933(12) 1 d P A 2
C23' C 0.5812(13) 0.7668(11) 0.4177(6) 0.047(3) Uani 0.1933(12) 1 d P A 2
H23B H 0.6131 0.7882 0.4524 0.057 Uiso 0.1933(12) 1 calc PR A 2
C24' C 0.4579(16) 0.7954(12) 0.3983(6) 0.0611(19) Uani 0.1933(12) 1 d PU A 2
H24B H 0.4059 0.8399 0.4181 0.073 Uiso 0.1933(12) 1 calc PR A 2
C25' C 0.4044(14) 0.7638(9) 0.3521(7) 0.045(4) Uani 0.1933(12) 1 d P A 2
H25B H 0.3101 0.7821 0.3418 0.055 Uiso 0.1933(12) 1 calc PR A 2
C26' C 0.4763(9) 0.7048(7) 0.3166(4) 0.018(2) Uani 0.1933(12) 1 d P A 2
N4' N 0.6260(11) 0.6750(7) 0.3390(4) 0.0195(14) Uani 0.1933(12) 1 d PU A 2
C22' C 0.6734(14) 0.7024(10) 0.3878(5) 0.037(3) Uani 0.1933(12) 1 d PDU A 2
H22B H 0.7622 0.6816 0.4028 0.044 Uiso 0.1933(12) 1 calc PR A 2
C27' C 0.4460(12) 0.6620(7) 0.2663(4) 0.025(2) Uani 0.1933(12) 1 d P A 2
C28' C 0.5364(11) 0.6110(9) 0.2381(4) 0.027(3) Uani 0.1933(12) 1 d P A 2
C29' C 0.4800(11) 0.5695(10) 0.1920(4) 0.036(3) Uani 0.1933(12) 1 d PU A 2
H29B H 0.5305 0.5281 0.1696 0.043 Uiso 0.1933(12) 1 calc PR A 2
C30' C 0.3425(15) 0.5958(13) 0.1830(6) 0.053(4) Uani 0.1933(12) 1 d PU A 2
H30B H 0.2864 0.5752 0.1526 0.064 Uiso 0.1933(12) 1 calc PR A 2
P1 P -0.04527(6) 0.28111(4) 0.01109(2) 0.03395(13) Uani 1 1 d . . .
F10 F -0.0928(2) 0.28210(14) -0.05113(6) 0.0845(6) Uani 1 1 d . B .
F11 F 0.0721(2) 0.35284(18) 0.00632(10) 0.0620(7) Uani 0.6850(17) 1 d P B 1
F12 F -0.1623(3) 0.3537(2) 0.01968(14) 0.0699(9) Uani 0.6850(17) 1 d P B 1
F13 F -0.1679(2) 0.19883(16) 0.01866(8) 0.0458(6) Uani 0.6850(17) 1 d P B 1
F14 F 0.0664(3) 0.19586(18) 0.00696(13) 0.0779(8) Uani 0.6850(17) 1 d P B 1
F15 F -0.0022(3) 0.27899(13) 0.07392(7) 0.0836(6) Uani 1 1 d . B .
F11' F -0.0229(6) 0.4006(3) 0.0040(2) 0.0530(14) Uani 0.3150(17) 1 d P B 2
F12' F -0.1882(5) 0.3093(5) 0.03638(19) 0.0524(15) Uani 0.3150(17) 1 d P B 2
F13' F -0.0690(8) 0.1832(3) 0.01069(19) 0.065(2) Uani 0.3150(17) 1 d P B 2
F14' F 0.1054(5) 0.2764(5) -0.0208(2) 0.073(2) Uani 0.3150(17) 1 d P B 2
C100 C 0.3124(7) 0.4977(5) 0.0291(3) 0.080(2) Uani 0.50 1 d P . .
H10B H 0.2635 0.5568 0.0210 0.097 Uiso 0.50 1 calc PR . .
H10C H 0.2561 0.4475 0.0116 0.097 Uiso 0.50 1 calc PR . .
Cl1 Cl 0.32105(16) 0.48047(11) 0.09808(7) 0.0662(4) Uani 0.50 1 d P . .
Cl2 Cl 0.5000 0.5000 0.0000 0.1063(5) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ir1 0.01534(3) 0.02449(3) 0.01560(3) 0.00555(2) -0.00045(2) -0.00024(2)
S1 0.0391(3) 0.0378(2) 0.0420(3) 0.0194(2) -0.0167(2) -0.0215(2)
S2 0.0182(2) 0.0724(4) 0.0384(3) 0.0261(3) -0.00818(19) -0.0020(2)
S3 0.0333(2) 0.0548(3) 0.0361(3) 0.0245(2) -0.0037(2) -0.0168(2)
S4 0.0181(2) 0.0327(3) 0.0285(3) 0.0059(2) -0.0018(2) 0.0041(2)
N1 0.0183(6) 0.0256(7) 0.0171(6) 0.0026(5) -0.0021(5) -0.0018(5)
N2 0.0155(6) 0.0197(6) 0.0162(6) 0.0010(5) 0.0005(5) 0.0002(5)
N3 0.0185(6) 0.0372(8) 0.0164(6) 0.0007(6) -0.0022(5) -0.0041(6)
N4 0.0231(8) 0.0239(9) 0.0223(9) 0.0001(7) 0.0044(7) 0.0044(7)
C1 0.0242(8) 0.0332(9) 0.0240(8) 0.0057(7) -0.0087(7) -0.0069(7)
C2 0.0282(9) 0.0339(9) 0.0319(9) 0.0080(8) -0.0122(8) -0.0128(8)
C3 0.0288(9) 0.0255(8) 0.0268(9) 0.0057(7) -0.0069(7) -0.0086(7)
C4 0.0222(7) 0.0232(8) 0.0209(7) 0.0033(6) -0.0061(6) -0.0036(6)
C5 0.0169(7) 0.0200(7) 0.0158(7) -0.0014(6) -0.0012(6) 0.0005(6)
C6 0.0157(6) 0.0192(7) 0.0145(6) -0.0013(5) 0.0014(5) 0.0008(5)
C7 0.0177(7) 0.0241(7) 0.0172(7) 0.0023(6) -0.0003(6) 0.0018(6)
C8 0.0162(7) 0.0335(9) 0.0202(8) 0.0034(7) -0.0017(6) 0.0027(7)
C9 0.0150(7) 0.0346(9) 0.0258(8) 0.0043(7) -0.0007(6) -0.0038(7)
C10 0.0186(7) 0.0252(8) 0.0217(7) 0.0038(6) 0.0013(6) -0.0018(6)
C11 0.0417(11) 0.0480(12) 0.0598(15) 0.0191(11) -0.0206(11) -0.0282(10)
C12 0.0226(10) 0.117(2) 0.0577(14) 0.0420(15) -0.0177(10) -0.0198(13)
C13 0.0253(8) 0.0407(10) 0.0290(9) -0.0111(8) 0.0014(7) -0.0060(8)
C14 0.0323(10) 0.0578(13) 0.0424(12) -0.0269(10) 0.0071(9) -0.0117(10)
C15 0.0337(11) 0.0819(18) 0.0310(10) -0.0238(11) 0.0084(9) -0.0124(12)
C16 0.0280(9) 0.0752(16) 0.0199(9) -0.0004(10) 0.0046(8) -0.0127(10)
C17 0.0188(7) 0.0486(11) 0.0178(7) 0.0059(8) -0.0018(6) -0.0048(8)
C18 0.0215(8) 0.0410(10) 0.0224(8) 0.0135(7) -0.0034(7) -0.0079(7)
C19 0.0203(7) 0.0297(8) 0.0250(8) 0.0103(7) -0.0049(7) -0.0020(7)
C20 0.0331(10) 0.0305(9) 0.0375(10) 0.0120(8) -0.0079(8) -0.0025(8)
C21 0.0383(11) 0.0381(11) 0.0506(13) 0.0211(10) -0.0140(10) -0.0130(9)
C22 0.0336(14) 0.0472(16) 0.0287(12) -0.0139(12) -0.0027(11) 0.0074(13)
C23 0.0387(15) 0.103(2) 0.0410(15) -0.0452(15) -0.0189(12) 0.0330(16)
C24 0.0513(16) 0.0949(19) 0.0464(15) -0.0473(14) -0.0147(13) 0.0378(15)
C25 0.0327(13) 0.0569(18) 0.0421(16) -0.0182(14) -0.0039(12) 0.0206(13)
C26 0.0213(10) 0.0283(11) 0.0204(10) -0.0020(9) -0.0040(8) 0.0012(9)
C27 0.0170(9) 0.0200(9) 0.0218(10) 0.0036(8) -0.0002(8) 0.0030(7)
C28 0.0209(9) 0.0224(9) 0.0125(9) 0.0024(7) -0.0006(8) -0.0004(8)
C29 0.0279(11) 0.0356(12) 0.0201(10) 0.0000(9) -0.0029(8) 0.0044(10)
C30 0.0244(11) 0.0461(14) 0.0241(11) 0.0025(10) -0.0059(9) 0.0033(10)
S4' 0.0135(11) 0.086(3) 0.0440(16) 0.0232(17) -0.0068(11) 0.0027(14)
C23' 0.027(5) 0.062(8) 0.052(7) -0.031(6) -0.026(5) 0.009(5)
C24' 0.047(3) 0.090(3) 0.046(3) -0.049(3) -0.013(3) 0.036(3)
C25' 0.019(5) 0.026(5) 0.091(12) -0.007(7) 0.010(6) 0.001(4)
C26' 0.008(3) 0.024(4) 0.022(5) 0.006(4) -0.003(3) 0.003(3)
N4' 0.020(2) 0.022(3) 0.018(3) 0.000(2) 0.011(2) 0.010(2)
C22' 0.028(5) 0.034(6) 0.049(6) -0.015(5) 0.023(5) 0.008(5)
C27' 0.029(5) 0.023(5) 0.023(5) 0.006(4) 0.000(4) 0.002(4)
C28' 0.014(4) 0.049(7) 0.020(4) -0.008(5) 0.006(3) -0.008(4)
C29' 0.018(4) 0.064(7) 0.024(4) 0.014(5) -0.014(3) -0.017(5)
C30' 0.035(6) 0.086(9) 0.038(6) 0.017(6) -0.006(5) -0.012(6)
P1 0.0296(2) 0.0461(3) 0.0263(2) -0.0149(2) 0.0034(2) -0.0039(2)
F10 0.1357(14) 0.0961(11) 0.0217(7) 0.0051(7) -0.0014(8) -0.0797(10)
F11 0.0555(12) 0.0685(14) 0.0628(14) -0.0196(12) 0.0162(11) -0.0415(11)
F12 0.0516(14) 0.0562(15) 0.102(2) -0.0061(15) -0.0060(15) 0.0110(12)
F13 0.0507(11) 0.0568(12) 0.0298(10) 0.0067(9) -0.0003(9) -0.0247(10)
F14 0.0516(14) 0.0674(14) 0.114(2) -0.0583(14) -0.0011(14) 0.0106(12)
F15 0.1348(16) 0.0666(11) 0.0466(8) -0.0246(8) -0.0463(10) 0.0243(11)
F11' 0.084(4) 0.028(2) 0.046(3) -0.0039(19) 0.001(3) -0.009(2)
F12' 0.0252(19) 0.098(4) 0.035(2) 0.002(3) 0.0128(17) 0.012(2)
F13' 0.150(6) 0.0174(18) 0.028(2) -0.0010(16) 0.000(3) -0.014(3)
F14' 0.037(2) 0.131(5) 0.051(3) -0.002(3) 0.022(2) 0.029(3)
C100 0.069(4) 0.076(4) 0.094(5) -0.015(4) -0.039(4) 0.029(3)
Cl1 0.0506(7) 0.0739(8) 0.0735(9) -0.0405(7) -0.0094(6) 0.0172(7)
Cl2 0.1193(11) 0.1129(11) 0.0876(10) 0.0242(8) 0.0211(9) 0.0590(9)

_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
Ir1 N4' 1.854(10) . ?
Ir1 C28 2.005(2) . ?
Ir1 C19 2.0060(19) . ?
Ir1 N3 2.0601(16) . ?
Ir1 N4 2.094(2) . ?
Ir1 C28' 2.095(10) . ?
Ir1 N2 2.1171(14) . ?
Ir1 N1 2.1294(15) . ?
S1 C3 1.737(2) . ?
S1 C11 1.799(2) . ?
S2 C8 1.7421(18) . ?
S2 C12 1.801(3) . ?
S3 C21 1.709(3) . ?
S3 C18 1.725(2) . ?
S4 C30 1.719(3) . ?
S4 C27 1.723(2) . ?
N1 C1 1.345(2) . ?
N1 C5 1.360(2) . ?
N2 C10 1.337(2) . ?
N2 C6 1.361(2) . ?
N3 C13 1.341(3) . ?
N3 C17 1.368(3) . ?
N4 C22 1.338(4) . ?
N4 C26 1.340(3) . ?
C1 C2 1.378(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.397(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.400(3) . ?
C4 C5 1.380(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.479(2) . ?
C6 C7 1.384(2) . ?
C7 C8 1.399(2) . ?
C7 H7A 0.9500 . ?
C8 C9 1.391(3) . ?
C9 C10 1.380(2) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.385(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.386(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.364(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.403(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.427(3) . ?
C18 C19 1.380(3) . ?
C19 C20 1.423(3) . ?
C20 C21 1.374(3) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.354(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.395(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.369(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.397(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.440(3) . ?
C27 C28 1.384(3) . ?
C28 C29 1.428(3) . ?
C29 C30 1.366(4) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
S4' C30' 1.704(17) . ?
S4' C27' 1.774(11) . ?
C23' C24' 1.305(19) . ?
C23' C22' 1.479(19) . ?
C23' H23B 0.9500 . ?
C24' C25' 1.31(2) . ?
C24' H24B 0.9500 . ?
C25' C26' 1.406(18) . ?
C25' H25B 0.9500 . ?
C26' C27' 1.406(14) . ?
C26' N4' 1.555(13) . ?
N4' C22' 1.328(15) . ?
C22' H22B 0.9500 . ?
C27' C28' 1.332(15) . ?
C28' C29' 1.375(15) . ?
C29' C30' 1.356(18) . ?
C29' H29B 0.9500 . ?
C30' H30B 0.9500 . ?
P1 F13' 1.436(4) . ?
P1 F11 1.520(2) . ?
P1 F12 1.539(3) . ?
P1 F12' 1.546(4) . ?
P1 F10 1.5812(16) . ?
P1 F15 1.5859(17) . ?
P1 F14 1.624(3) . ?
P1 F14' 1.634(5) . ?
P1 F13 1.670(2) . ?
P1 F11' 1.754(5) . ?
C100 Cl1 1.713(8) . ?
C100 Cl2 1.916(7) . ?
C100 H10B 0.9900 . ?
C100 H10C 0.9900 . ?
Cl2 C100 1.916(8) 3_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4' Ir1 C28 76.3(3) . . ?
N4' Ir1 C19 92.4(3) . . ?
C28 Ir1 C19 87.32(8) . . ?
N4' Ir1 N3 170.7(3) . . ?
C28 Ir1 N3 97.70(8) . . ?
C19 Ir1 N3 80.18(7) . . ?
N4' Ir1 N4 2.6(3) . . ?
C28 Ir1 N4 78.84(9) . . ?
C19 Ir1 N4 92.01(8) . . ?
N3 Ir1 N4 171.65(8) . . ?
N4' Ir1 C28' 88.4(4) . . ?
C28 Ir1 C28' 13.4(3) . . ?
C19 Ir1 C28' 92.6(3) . . ?
N3 Ir1 C28' 86.4(3) . . ?
N4 Ir1 C28' 91.0(3) . . ?
N4' Ir1 N2 96.8(3) . . ?
C28 Ir1 N2 170.94(7) . . ?
C19 Ir1 N2 98.99(6) . . ?
N3 Ir1 N2 89.82(6) . . ?
N4 Ir1 N2 94.36(7) . . ?
C28' Ir1 N2 167.0(4) . . ?
N4' Ir1 N1 90.0(3) . . ?
C28 Ir1 N1 97.40(8) . . ?
C19 Ir1 N1 175.12(7) . . ?
N3 Ir1 N1 97.89(6) . . ?
N4 Ir1 N1 90.13(7) . . ?
C28' Ir1 N1 91.7(3) . . ?
N2 Ir1 N1 76.47(5) . . ?
C3 S1 C11 102.99(11) . . ?
C8 S2 C12 102.16(11) . . ?
C21 S3 C18 90.16(11) . . ?
C30 S4 C27 90.55(12) . . ?
C1 N1 C5 117.68(15) . . ?
C1 N1 Ir1 125.96(12) . . ?
C5 N1 Ir1 115.99(11) . . ?
C10 N2 C6 118.21(14) . . ?
C10 N2 Ir1 125.16(12) . . ?
C6 N2 Ir1 116.63(11) . . ?
C13 N3 C17 119.03(17) . . ?
C13 N3 Ir1 125.77(13) . . ?
C17 N3 Ir1 115.20(14) . . ?
C22 N4 C26 119.1(2) . . ?
C22 N4 Ir1 124.6(2) . . ?
C26 N4 Ir1 116.12(16) . . ?
N1 C1 C2 123.65(17) . . ?
N1 C1 H1A 118.2 . . ?
C2 C1 H1A 118.2 . . ?
C1 C2 C3 118.88(18) . . ?
C1 C2 H2A 120.6 . . ?
C3 C2 H2A 120.6 . . ?
C2 C3 C4 117.78(17) . . ?
C2 C3 S1 125.28(15) . . ?
C4 C3 S1 116.93(14) . . ?
C5 C4 C3 120.00(16) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
N1 C5 C4 121.94(15) . . ?
N1 C5 C6 114.94(14) . . ?
C4 C5 C6 123.11(15) . . ?
N2 C6 C7 121.75(15) . . ?
N2 C6 C5 114.93(14) . . ?
C7 C6 C5 123.29(15) . . ?
C6 C7 C8 119.64(16) . . ?
C6 C7 H7A 120.2 . . ?
C8 C7 H7A 120.2 . . ?
C9 C8 C7 117.94(16) . . ?
C9 C8 S2 124.28(14) . . ?
C7 C8 S2 117.76(14) . . ?
C10 C9 C8 119.28(17) . . ?
C10 C9 H9A 120.4 . . ?
C8 C9 H9A 120.4 . . ?
N2 C10 C9 123.15(17) . . ?
N2 C10 H10A 118.4 . . ?
C9 C10 H10A 118.4 . . ?
S1 C11 H11A 109.5 . . ?
S1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
S1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
S2 C12 H12A 109.5 . . ?
S2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C14 122.4(2) . . ?
N3 C13 H13A 118.8 . . ?
C14 C13 H13A 118.8 . . ?
C13 C14 C15 118.9(2) . . ?
C13 C14 H14A 120.6 . . ?
C15 C14 H14A 120.6 . . ?
C16 C15 C14 119.5(2) . . ?
C16 C15 H15A 120.3 . . ?
C14 C15 H15A 120.3 . . ?
C15 C16 C17 120.0(2) . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
N3 C17 C16 120.2(2) . . ?
N3 C17 C18 112.62(17) . . ?
C16 C17 C18 127.2(2) . . ?
C19 C18 C17 118.78(18) . . ?
C19 C18 S3 113.48(16) . . ?
C17 C18 S3 127.69(15) . . ?
C18 C19 C20 110.70(18) . . ?
C18 C19 Ir1 113.20(15) . . ?
C20 C19 Ir1 136.10(16) . . ?
C21 C20 C19 112.3(2) . . ?
C21 C20 H20A 123.9 . . ?
C19 C20 H20A 123.9 . . ?
C20 C21 S3 113.38(18) . . ?
C20 C21 H21A 123.3 . . ?
S3 C21 H21A 123.3 . . ?
N4 C22 C23 123.3(3) . . ?
N4 C22 H22A 118.3 . . ?
C23 C22 H22A 118.3 . . ?
C22 C23 C24 118.3(3) . . ?
C22 C23 H23A 120.8 . . ?
C24 C23 H23A 120.8 . . ?
C25 C24 C23 119.1(3) . . ?
C25 C24 H24A 120.5 . . ?
C23 C24 H24A 120.5 . . ?
C24 C25 C26 119.5(3) . . ?
C24 C25 H25A 120.2 . . ?
C26 C25 H25A 120.2 . . ?
N4 C26 C25 120.6(2) . . ?
N4 C26 C27 112.5(2) . . ?
C25 C26 C27 126.9(2) . . ?
C28 C27 C26 118.1(2) . . ?
C28 C27 S4 113.53(17) . . ?
C26 C27 S4 128.39(18) . . ?
C27 C28 C29 110.0(2) . . ?
C27 C28 Ir1 114.38(16) . . ?
C29 C28 Ir1 135.58(18) . . ?
C30 C29 C28 113.4(2) . . ?
C30 C29 H29A 123.3 . . ?
C28 C29 H29A 123.3 . . ?
C29 C30 S4 112.45(19) . . ?
C29 C30 H30A 123.8 . . ?
S4 C30 H30A 123.8 . . ?
C30' S4' C27' 89.0(6) . . ?
C24' C23' C22' 122.9(12) . . ?
C24' C23' H23B 118.6 . . ?
C22' C23' H23B 118.6 . . ?
C23' C24' C25' 121.2(14) . . ?
C23' C24' H24B 119.4 . . ?
C25' C24' H24B 119.4 . . ?
C24' C25' C26' 124.8(12) . . ?
C24' C25' H25B 117.6 . . ?
C26' C25' H25B 117.6 . . ?
C25' C26' C27' 136.5(10) . . ?
C25' C26' N4' 113.0(10) . . ?
C27' C26' N4' 110.4(8) . . ?
C22' N4' C26' 120.9(10) . . ?
C22' N4' Ir1 128.2(9) . . ?
C26' N4' Ir1 110.7(7) . . ?
N4' C22' C23' 116.8(11) . . ?
N4' C22' H22B 121.6 . . ?
C23' C22' H22B 121.6 . . ?
C28' C27' C26' 125.9(10) . . ?
C28' C27' S4' 110.0(8) . . ?
C26' C27' S4' 124.1(8) . . ?
C27' C28' C29' 115.8(10) . . ?
C27' C28' Ir1 104.0(8) . . ?
C29' C28' Ir1 139.5(9) . . ?
C30' C29' C28' 110.7(12) . . ?
C30' C29' H29B 124.6 . . ?
C28' C29' H29B 124.6 . . ?
C29' C30' S4' 114.2(11) . . ?
C29' C30' H30B 122.9 . . ?
S4' C30' H30B 122.9 . . ?
F13' P1 F11 141.9(3) . . ?
F13' P1 F12 124.5(3) . . ?
F11 P1 F12 93.56(15) . . ?
F13' P1 F12' 97.4(4) . . ?
F11 P1 F12' 119.1(3) . . ?
F13' P1 F10 87.9(2) . . ?
F11 P1 F10 96.00(12) . . ?
F12 P1 F10 86.75(15) . . ?
F12' P1 F10 99.3(2) . . ?
F13' P1 F15 91.3(2) . . ?
F11 P1 F15 85.55(13) . . ?
F12 P1 F15 92.50(15) . . ?
F12' P1 F15 79.3(2) . . ?
F10 P1 F15 178.31(12) . . ?
F13' P1 F14 49.3(3) . . ?
F11 P1 F14 92.70(14) . . ?
F12 P1 F14 172.66(17) . . ?
F12' P1 F14 142.4(3) . . ?
F10 P1 F14 96.40(14) . . ?
F15 P1 F14 84.17(14) . . ?
F13' P1 F14' 95.2(4) . . ?
F11 P1 F14' 49.9(3) . . ?
F12 P1 F14' 136.2(3) . . ?
F12' P1 F14' 166.5(4) . . ?
F10 P1 F14' 76.2(2) . . ?
F15 P1 F14' 105.4(2) . . ?
F14 P1 F14' 51.1(3) . . ?
F11 P1 F13 176.72(14) . . ?
F12 P1 F13 88.76(14) . . ?
F12' P1 F13 62.5(3) . . ?
F10 P1 F13 86.43(10) . . ?
F15 P1 F13 92.04(11) . . ?
F14 P1 F13 84.83(13) . . ?
F14' P1 F13 129.0(3) . . ?
F13' P1 F11' 173.7(3) . . ?
F12 P1 F11' 54.9(2) . . ?
F12' P1 F11' 83.5(3) . . ?
F10 P1 F11' 85.78(18) . . ?
F15 P1 F11' 95.03(18) . . ?
F14 P1 F11' 131.8(2) . . ?
F14' P1 F11' 83.5(3) . . ?
F13 P1 F11' 143.2(2) . . ?
Cl1 C100 Cl2 110.6(3) . . ?
Cl1 C100 H10B 109.5 . . ?
Cl2 C100 H10B 109.5 . . ?
Cl1 C100 H10C 109.5 . . ?
Cl2 C100 H10C 109.5 . . ?
H10B C100 H10C 108.1 . . ?
C100 Cl2 C100 180.0(4) 3_665 . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        31.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         3.371
_refine_diff_density_min         -3.428
_refine_diff_density_rms         0.125
_database_code_depnum_ccdc_archive 'CCDC 949192'