# Copyright The Royal Society of Chemistry, 1998
# CCDC Number: 182/1078

data_4

_audit_creation_method            SHELXL
_chemical_name_systematic
;
 ?
;
_chemical_name_common             'Bis-tropp-iridium hexafluorophosphate'
_chemical_formula_moiety          ?
_chemical_formula_structural      Ir(Tropp)2PF6
_chemical_formula_analytical      ?
_chemical_formula_sum             'C60 H54 F6 Ir O1.50 P3'
_chemical_formula_weight          1198.14
_chemical_melting_point           ?
_chemical_compound_source         ?

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'
 'P'  'P'   0.1023   0.0942
 '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'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            'monoclinic'
_symmetry_space_group_name_H-M    'P2(1)/n'

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

_cell_length_a                    13.382(2)
_cell_length_b                    30.666(5)
_cell_length_c                    15.611(2)
_cell_angle_alpha                 90.0000(10)
_cell_angle_beta                  108.9130(10)
_cell_angle_gamma                 90.0000(10)
_cell_volume                      6060.5(16)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        'neadleshaped crystals'
_exptl_crystal_colour             'dark red'
_exptl_crystal_size_max           0.40
_exptl_crystal_size_mid           0.10
_exptl_crystal_size_min           0.08
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.313
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2408
_exptl_absorpt_coefficient_mu     2.337
_exptl_absorpt_correction_type    'empirical (sadabs)'
_exptl_absorpt_correction_T_min   0.519728
_exptl_absorpt_correction_T_max   0.709680

_exptl_special_details
;
 ?
;

_diffrn_ambient_temperature       293(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        'Siemens CCD'
_diffrn_measurement_method        ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             29467
_diffrn_reflns_av_R_equivalents   0.0981
_diffrn_reflns_av_sigmaI/netI     0.0948
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -34
_diffrn_reflns_limit_k_max        33
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          1.33
_diffrn_reflns_theta_max          23.28
_reflns_number_total              8718
_reflns_number_observed           5487
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        'SMART v4'
_computing_cell_refinement        'SMART v4'
_computing_data_reduction         'SAINT v4'
_computing_structure_solution     'SHELXS-93 (Sheldrick, 1994)'
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1994)'
_computing_molecular_graphics     ?
_computing_publication_material   ?

_refine_special_details
;
 Refinement on F^2^ for ALL reflections except for 8 with very negative F^2^
 or flagged by the user for potential systematic errors.  Weighted R-factors
 wR and all goodnesses 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 observed criterion
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0781P)^2^+8.4556P] 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     ?
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          8710
_refine_ls_number_parameters      715
_refine_ls_number_restraints      153
_refine_ls_R_factor_all           0.1208
_refine_ls_R_factor_obs           0.0639
_refine_ls_wR_factor_all          0.1791
_refine_ls_wR_factor_obs          0.1471
_refine_ls_goodness_of_fit_all    1.145
_refine_ls_goodness_of_fit_obs    1.215
_refine_ls_restrained_S_all       1.147
_refine_ls_restrained_S_obs       1.210
_refine_ls_shift/esd_max          -0.370
_refine_ls_shift/esd_mean         0.009

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_thermal_displace_type
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_group
Ir1 Ir 0.50322(4) 0.157700(15) 0.79331(3) 0.0413(2) Uani 1 d . .
P1 P 0.5571(3) 0.14856(10) 0.6679(2) 0.0429(8) Uani 1 d . .
C1 C 0.4469(10) 0.1610(4) 0.5623(7) 0.054(3) Uani 1 d . .
H1A H 0.4700(10) 0.1562(4) 0.5096(7) 0.065 Uiso 1 calc R .
C4 C 0.3384(9) 0.1563(4) 0.7075(7) 0.047(3) Uani 1 d . .
H4A H 0.2916(9) 0.1520(4) 0.7437(7) 0.056 Uiso 1 calc R .
C3 C 0.3099(10) 0.1262(4) 0.6283(8) 0.047(3) Uani 1 d . .
C5 C 0.3738(10) 0.1995(4) 0.7130(8) 0.049(3) Uani 1 d . .
H5A H 0.3448(10) 0.2172(4) 0.7517(8) 0.059 Uiso 1 calc R .
C16 C 0.5837(9) 0.0911(4) 0.6553(8) 0.047(3) Uani 1 d . .
C2 C 0.3543(9) 0.1293(4) 0.5586(8) 0.042(3) Uani 1 d . .
C15 C 0.4211(10) 0.2363(5) 0.4982(9) 0.060(4) Uani 1 d . .
H15A H 0.4356(10) 0.2250(5) 0.4482(9) 0.072 Uiso 1 calc R .
C11 C 0.2324(10) 0.0952(4) 0.6207(10) 0.063(4) Uani 1 d . .
H11A H 0.2037(10) 0.0926(4) 0.6673(10) 0.075 Uiso 1 calc R .
C12 C 0.3763(10) 0.2705(4) 0.6447(10) 0.059(4) Uani 1 d . .
H12A H 0.3602(10) 0.2826(4) 0.6933(10) 0.071 Uiso 1 calc R .
C22 C 0.6703(10) 0.1786(4) 0.6606(9) 0.054(3) Uani 1 d . .
C7 C 0.4162(9) 0.2086(4) 0.5657(9) 0.050(3) Uani 1 d . .
C8 C 0.3192(11) 0.1023(4) 0.4858(9) 0.064(4) Uani 1 d . .
H8A H 0.3483(11) 0.1043(4) 0.4393(9) 0.077 Uiso 1 calc R .
C17 C 0.5971(11) 0.0750(4) 0.5763(8) 0.060(4) Uani 1 d . .
H17A H 0.5964(11) 0.0938(4) 0.5293(8) 0.072 Uiso 1 calc R .
C13 C 0.3860(11) 0.2969(5) 0.5763(13) 0.076(5) Uani 1 d . .
H13A H 0.3791(11) 0.3269(5) 0.5809(13) 0.091 Uiso 1 calc R .
C14 C 0.4049(12) 0.2806(5) 0.5033(12) 0.074(4) Uani 1 d . .
H14A H 0.4072(12) 0.2990(5) 0.4566(12) 0.088 Uiso 1 calc R .
C27 C 0.6686(12) 0.2232(5) 0.6598(10) 0.071(4) Uani 1 d . .
H27A H 0.6068(12) 0.2380(5) 0.6568(10) 0.085 Uiso 1 calc R .
C21 C 0.5858(13) 0.0626(5) 0.7246(10) 0.079(5) Uani 1 d . .
H21A H 0.5802(13) 0.0733(5) 0.7786(10) 0.095 Uiso 1 calc R .
C9 C 0.2423(13) 0.0726(5) 0.4801(11) 0.082(5) Uani 1 d . .
H9A H 0.2194(13) 0.0545(5) 0.4298(11) 0.098 Uiso 1 calc R .
C10 C 0.1970(13) 0.0689(5) 0.5484(12) 0.084(5) Uani 1 d . .
H10A H 0.1438(13) 0.0487(5) 0.5441(12) 0.101 Uiso 1 calc R .
C23 C 0.7635(12) 0.1579(6) 0.6687(13) 0.100(6) Uani 1 d . .
H23A H 0.7647(12) 0.1276(6) 0.6698(13) 0.120 Uiso 1 calc R .
C18 C 0.6113(12) 0.0308(5) 0.5688(11) 0.080(5) Uani 1 d . .
H18A H 0.6219(12) 0.0201(5) 0.5167(11) 0.096 Uiso 1 calc R .
C26 C 0.7601(15) 0.2468(6) 0.6638(12) 0.099(6) Uani 1 d . .
H26A H 0.7592(15) 0.2771(6) 0.6613(12) 0.119 Uiso 1 calc R .
C25 C 0.8508(14) 0.2239(8) 0.6713(15) 0.121(8) Uani 1 d . .
H25A H 0.9118(14) 0.2391(8) 0.6738(15) 0.146 Uiso 1 calc R .
C20 C 0.5964(17) 0.0181(5) 0.7138(13) 0.119(8) Uani 1 d . .
H20A H 0.5942(17) -0.0012(5) 0.7592(13) 0.143 Uiso 1 calc R .
C19 C 0.6103(15) 0.0024(5) 0.6354(13) 0.101(6) Uani 1 d . .
H19A H 0.6189(15) -0.0273(5) 0.6282(13) 0.122 Uiso 1 calc R .
C24 C 0.8539(16) 0.1792(8) 0.6751(19) 0.152(11) Uani 1 d . .
H24A H 0.9163(16) 0.1641(8) 0.6820(19) 0.182 Uiso 1 calc R .
P1B P 0.4508(2) 0.15340(11) 0.9196(2) 0.0452(8) Uani 1 d . .
P2 P -0.0044(6) 0.3584(2) 0.7911(4) 0.118(2) Uani 1 d D .
C5B C 0.6697(9) 0.1577(4) 0.8787(8) 0.048(3) Uani 1 d . .
H5BA H 0.7166(9) 0.1517(4) 0.8432(8) 0.057 Uiso 1 calc R .
C4B C 0.6312(9) 0.2018(4) 0.8660(8) 0.048(3) Uani 1 d . .
H4BA H 0.6591(9) 0.2183(4) 0.8249(8) 0.058 Uiso 1 calc R .
C1B C 0.5628(9) 0.1676(4) 1.0207(8) 0.050(3) Uani 1 d . .
H1BA H 0.5406(9) 0.1647(4) 1.0743(8) 0.060 Uiso 1 calc R .
C6B C 0.6973(9) 0.1312(4) 0.9614(9) 0.047(3) Uani 1 d . .
C3B C 0.6169(9) 0.2288(4) 0.9366(8) 0.045(3) Uani 1 d . .
C2B C 0.5914(9) 0.2144(4) 1.0119(8) 0.046(3) Uani 1 d . .
C7B C 0.6518(10) 0.1367(4) 1.0289(9) 0.050(3) Uani 1 d . .
C15B C 0.6918(12) 0.1127(5) 1.1101(10) 0.068(4) Uani 1 d . .
H15B H 0.6624(12) 0.1164(5) 1.1560(10) 0.082 Uiso 1 calc R .
C12B C 0.7772(11) 0.1009(4) 0.9737(9) 0.060(4) Uani 1 d . .
H12B H 0.8048(11) 0.0961(4) 0.9270(9) 0.072 Uiso 1 calc R .
C11B C 0.6309(10) 0.2738(5) 0.9293(10) 0.062(4) Uani 1 d . .
H11B H 0.6461(10) 0.2841(5) 0.8789(10) 0.074 Uiso 1 calc R .
C14B C 0.7738(12) 0.0838(5) 1.1216(10) 0.075(4) Uani 1 d . .
H14B H 0.8006(12) 0.0683(5) 1.1755(10) 0.090 Uiso 1 calc R .
C16B C 0.3388(10) 0.1861(4) 0.9210(8) 0.052(3) Uani 1 d . .
C8B C 0.5865(10) 0.2437(5) 1.0792(9) 0.065(4) Uani 1 d . .
H8BA H 0.5731(10) 0.2334(5) 1.1305(9) 0.078 Uiso 1 calc R .
C23B C 0.3984(11) 0.0665(5) 0.8713(9) 0.069(4) Uani 1 d . .
H23B H 0.4016(11) 0.0747(5) 0.8149(9) 0.082 Uiso 1 calc R .
C21B C 0.3400(11) 0.2305(5) 0.9164(10) 0.068(4) Uani 1 d . .
H21B H 0.4023(11) 0.2445(5) 0.9181(10) 0.081 Uiso 1 calc R .
C10B C 0.6231(11) 0.3036(5) 0.9937(12) 0.075(4) Uani 1 d . .
H10B H 0.6322(11) 0.3333(5) 0.9864(12) 0.090 Uiso 1 calc R .
C20B C 0.2519(15) 0.2553(6) 0.9093(11) 0.094(5) Uani 1 d . .
H20B H 0.2528(15) 0.2855(6) 0.9051(11) 0.112 Uiso 1 calc R .
C27B C 0.4095(13) 0.0853(5) 1.0238(11) 0.082(5) Uani 1 d . .
H27B H 0.4197(13) 0.1059(5) 1.0696(11) 0.099 Uiso 1 calc R .
C13B C 0.8166(12) 0.0778(5) 1.0518(11) 0.079(5) Uani 1 d . .
H13B H 0.8717(12) 0.0582(5) 1.0587(11) 0.094 Uiso 1 calc R .
C9B C 0.6015(11) 0.2879(6) 1.0695(13) 0.086(5) Uani 1 d . .
H9BA H 0.5971(11) 0.3073(6) 1.1141(13) 0.104 Uiso 1 calc R .
C17B C 0.2445(13) 0.1661(5) 0.9191(12) 0.094(6) Uani 1 d . .
H17B H 0.2422(13) 0.1359(5) 0.9232(12) 0.112 Uiso 1 calc R .
C19B C 0.1608(18) 0.2326(9) 0.9088(15) 0.137(9) Uani 1 d . .
H19B H 0.1008(18) 0.2485(9) 0.9067(15) 0.164 Uiso 1 calc R .
C25B C 0.3686(15) 0.0129(6) 0.9693(16) 0.113(7) Uani 1 d . .
H25B H 0.3515(15) -0.0156(6) 0.9798(16) 0.136 Uiso 1 calc R .
C24B C 0.3747(15) 0.0234(5) 0.8843(12) 0.101(6) Uani 1 d . .
H24B H 0.3635(15) 0.0027(5) 0.8386(12) 0.121 Uiso 1 calc R .
C18B C 0.1567(18) 0.1894(8) 0.9113(20) 0.153(11) Uani 1 d . .
H18B H 0.0938(18) 0.1754(8) 0.9078(20) 0.184 Uiso 1 calc R .
C22B C 0.4171(10) 0.0973(4) 0.9380(9) 0.054(3) Uani 1 d . .
C26B C 0.3867(17) 0.0424(6) 1.0375(12) 0.113(7) Uani 1 d . .
H26B H 0.3837(17) 0.0338(6) 1.0937(12) 0.136 Uiso 1 calc R .
C6 C 0.3908(10) 0.2256(4) 0.6404(9) 0.050(3) Uani 1 d . .
F4 F 0.0405(16) 0.3966(5) 0.7528(11) 0.231(9) Uani 1 d DU .
F3 F -0.0735(13) 0.3492(6) 0.6949(8) 0.215(8) Uani 1 d DU .
F5 F 0.0559(17) 0.3695(10) 0.8831(9) 0.386(19) Uani 1 d DU .
F6 F 0.0782(16) 0.3343(7) 0.7706(13) 0.299(13) Uani 1 d DU .
F1 F -0.0865(16) 0.3907(7) 0.7950(18) 0.344(15) Uani 1 d DU .
F2 F -0.0572(19) 0.3261(7) 0.8231(11) 0.322(15) Uani 1 d DU .
C2T C -0.1731(21) 0.0815(8) 0.4776(17) 0.262(39) Uani 0.50 d PD .
H2T1 H -0.2453(21) 0.0791(8) 0.4373(17) 0.315 Uiso 0.50 calc PR 1
H2T2 H -0.1724(21) 0.0864(8) 0.5391(17) 0.315 Uiso 0.50 calc PR 1
O1T O -0.1305(19) 0.0497(7) 0.3777(15) 0.215(19) Uani 0.50 d PDU .
C4T C -0.0949(30) 0.0925(10) 0.3766(23) 0.218(31) Uani 0.50 d PDU .
H4T1 H -0.1325(30) 0.1067(10) 0.3197(23) 0.262 Uiso 0.50 calc PR .
H4T2 H -0.0198(30) 0.0930(10) 0.3848(23) 0.262 Uiso 0.50 calc PR .
C3T C -0.1156(34) 0.1132(8) 0.4489(29) 0.189(28) Uani 0.50 d PD .
H3T1 H -0.0507(34) 0.1205(8) 0.4967(29) 0.227 Uiso 0.50 calc PR .
H3T2 H -0.1570(34) 0.1395(8) 0.4292(29) 0.227 Uiso 0.50 calc PR .
C7T C 1.1485(25) 0.1438(8) 1.1943(39) 0.199(28) Uani 0.50 d PDU .
H7T1 H 1.2238(25) 0.1445(8) 1.2268(39) 0.239 Uiso 0.50 calc PR .
H7T2 H 1.1199(25) 0.1732(8) 1.1889(39) 0.239 Uiso 0.50 calc PR .
C6T C 1.1251(31) 0.1231(19) 1.1103(25) 0.180(26) Uani 0.50 d PDU .
H6T1 H 1.1614(31) 0.1365(19) 1.0725(25) 0.216 Uiso 0.50 calc PR .
H6T2 H 1.0497(31) 0.1225(19) 1.0781(25) 0.216 Uiso 0.50 calc PR .
C5T C 1.1647(29) 0.0814(15) 1.1392(33) 0.226(34) Uani 0.50 d PDU .
H5T1 H 1.1374(29) 0.0599(15) 1.0918(33) 0.271 Uiso 0.50 calc PR .
H5T2 H 1.2413(29) 0.0810(15) 1.1588(33) 0.271 Uiso 0.50 calc PR .
C8T C 1.0947(29) 0.1151(16) 1.2337(24) 0.165(20) Uani 0.50 d PDU .
H8T1 H 1.0188(29) 0.1187(16) 1.2078(24) 0.198 Uiso 0.50 calc PR .
H8T2 H 1.1157(29) 0.1191(16) 1.2987(24) 0.198 Uiso 0.50 calc PR .
O2T O 1.1268(35) 0.0743(10) 1.2117(29) 0.205(19) Uani 0.50 d PDU .
C11T C 0.0383(20) 0.0752(11) 0.8500(23) 0.241(35) Uani 0.50 d PD .
H11C H 0.0355(20) 0.1055(11) 0.8315(23) 0.289 Uiso 0.50 calc PR .
H11D H 0.0782(20) 0.0726(11) 0.9139(23) 0.289 Uiso 0.50 calc PR .
C10T C -0.0623(24) 0.0566(15) 0.8286(24) 0.183(24) Uani 0.50 d PDU .
H10C H -0.0607(24) 0.0301(15) 0.8630(24) 0.219 Uiso 0.50 calc PR .
H10D H -0.1124(24) 0.0768(15) 0.8398(24) 0.219 Uiso 0.50 calc PR .
O3T O 0.0014(18) 0.0623(10) 0.7161(16) 0.161(12) Uani 0.50 d PDU .
C12T C 0.0772(14) 0.0480(13) 0.7961(21) 0.208(28) Uani 0.50 d PDU .
H12C H 0.1490(14) 0.0550(13) 0.7991(21) 0.249 Uiso 0.50 calc PR .
H12D H 0.0711(14) 0.0172(13) 0.8081(21) 0.249 Uiso 0.50 calc PR .
C9T C -0.0877(15) 0.0476(15) 0.7360(21) 0.198(25) Uani 0.50 d PDU .
H9T1 H -0.1506(15) 0.0633(15) 0.7010(21) 0.238 Uiso 0.50 calc PR .
H9T2 H -0.0988(15) 0.0166(15) 0.7241(21) 0.238 Uiso 0.50 calc PR .
C1TA C -0.1115(40) 0.0455(10) 0.4709(17) 0.127(29) Uiso 0.25 d PD 1
H1T1 H -0.0375(40) 0.0491(10) 0.5060(17) 0.153 Uiso 0.25 calc PR 1
H1T2 H -0.1380(40) 0.0183(10) 0.4868(17) 0.153 Uiso 0.25 calc PR 1
C1TB C -0.2234(19) 0.0594(15) 0.3965(26) 0.111(27) Uiso 0.25 d PD 2
H1T3 H -0.2707(19) 0.0781(15) 0.3510(26) 0.134 Uiso 0.25 calc PR 2
H1T4 H -0.2606(19) 0.0335(15) 0.4054(26) 0.134 Uiso 0.25 calc PR 2

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 0.0439(3) 0.0493(3) 0.0352(3) -0.0022(3) 0.0191(2) 0.0011(3)
P1 0.044(2) 0.049(2) 0.037(2) 0.003(2) 0.0164(15) 0.005(2)
C1 0.080(9) 0.070(8) 0.015(6) 0.008(7) 0.018(6) 0.014(8)
C4 0.044(7) 0.069(8) 0.032(6) 0.002(7) 0.019(5) 0.007(7)
C3 0.049(8) 0.051(7) 0.042(8) -0.002(6) 0.014(6) 0.003(6)
C5 0.056(8) 0.052(8) 0.047(8) -0.009(7) 0.024(7) 0.003(7)
C16 0.041(7) 0.049(7) 0.049(8) 0.000(7) 0.013(6) 0.012(6)
C2 0.047(8) 0.039(7) 0.039(7) 0.000(6) 0.012(6) -0.005(6)
C15 0.044(8) 0.077(10) 0.066(10) 0.020(8) 0.027(7) -0.005(7)
C11 0.060(9) 0.070(9) 0.062(10) -0.001(8) 0.026(8) -0.024(8)
C12 0.046(8) 0.054(8) 0.079(10) 0.011(8) 0.022(7) 0.016(7)
C22 0.040(8) 0.072(9) 0.060(9) 0.001(8) 0.032(7) 0.003(7)
C7 0.036(7) 0.062(8) 0.059(9) 0.017(7) 0.023(7) 0.002(6)
C8 0.074(10) 0.065(9) 0.058(9) -0.016(8) 0.029(8) -0.004(8)
C17 0.082(10) 0.070(9) 0.039(8) -0.005(7) 0.034(7) 0.015(8)
C13 0.055(9) 0.050(9) 0.123(15) 0.020(10) 0.027(10) 0.011(7)
C14 0.071(11) 0.057(10) 0.097(13) 0.029(9) 0.033(10) 0.009(8)
C27 0.070(10) 0.069(10) 0.077(11) 0.014(9) 0.028(8) -0.014(8)
C21 0.117(14) 0.064(10) 0.062(10) 0.012(9) 0.037(10) 0.031(10)
C9 0.091(12) 0.068(10) 0.079(12) -0.038(9) 0.017(10) -0.016(9)
C10 0.098(13) 0.069(10) 0.088(13) -0.026(10) 0.035(11) -0.036(9)
C23 0.067(11) 0.098(12) 0.156(17) -0.046(13) 0.062(11) -0.030(11)
C18 0.092(12) 0.070(10) 0.083(12) -0.027(10) 0.035(10) 0.017(9)
C26 0.106(15) 0.086(12) 0.107(15) 0.012(11) 0.037(12) -0.035(11)
C25 0.048(11) 0.167(21) 0.166(20) -0.025(18) 0.059(12) -0.028(13)
C20 0.195(22) 0.070(12) 0.118(16) 0.030(12) 0.087(16) 0.059(13)
C19 0.159(18) 0.052(9) 0.105(15) -0.007(10) 0.059(14) 0.017(11)
C24 0.095(17) 0.128(17) 0.277(33) -0.058(21) 0.121(20) -0.025(15)
P1B 0.044(2) 0.057(2) 0.040(2) -0.005(2) 0.0220(15) -0.004(2)
P2 0.157(5) 0.155(5) 0.069(3) 0.004(4) 0.076(4) 0.011(5)
C5B 0.043(7) 0.066(8) 0.038(7) -0.008(8) 0.019(6) 0.004(7)
C4B 0.043(8) 0.055(8) 0.054(8) -0.010(7) 0.027(7) -0.006(6)
C1B 0.042(7) 0.070(9) 0.044(7) 0.008(7) 0.023(6) 0.005(6)
C6B 0.041(7) 0.047(7) 0.053(8) -0.017(7) 0.013(6) 0.006(6)
C3B 0.040(7) 0.053(8) 0.042(7) -0.004(7) 0.012(6) 0.005(6)
C2B 0.052(8) 0.047(7) 0.039(7) -0.007(6) 0.015(6) 0.003(6)
C7B 0.050(8) 0.053(7) 0.043(8) -0.004(7) 0.008(6) -0.001(6)
C15B 0.067(10) 0.082(10) 0.059(10) 0.002(9) 0.025(8) 0.000(9)
C12B 0.064(9) 0.055(8) 0.052(9) -0.009(8) 0.010(7) 0.007(7)
C11B 0.050(9) 0.069(10) 0.065(10) 0.004(8) 0.017(7) 0.009(7)
C14B 0.077(11) 0.086(11) 0.052(10) 0.020(9) 0.007(8) 0.000(9)
C16B 0.053(9) 0.066(9) 0.045(8) 0.002(7) 0.026(7) 0.007(7)
C8B 0.052(9) 0.089(11) 0.051(9) -0.016(9) 0.011(7) -0.009(8)
C23B 0.088(11) 0.077(10) 0.038(8) -0.003(8) 0.016(8) -0.008(9)
C21B 0.061(10) 0.072(10) 0.076(11) -0.009(9) 0.031(8) 0.014(8)
C10B 0.061(10) 0.050(9) 0.106(14) -0.018(10) 0.016(10) -0.003(8)
C20B 0.100(14) 0.094(12) 0.089(13) -0.002(11) 0.035(11) 0.044(12)
C27B 0.101(13) 0.084(11) 0.061(10) 0.008(9) 0.025(9) -0.016(10)
C13B 0.079(11) 0.064(9) 0.087(13) -0.001(9) 0.018(10) 0.018(8)
C9B 0.050(10) 0.085(12) 0.119(16) -0.046(12) 0.021(10) -0.001(9)
C17B 0.065(11) 0.097(12) 0.138(16) 0.021(11) 0.059(11) 0.016(10)
C19B 0.107(18) 0.195(25) 0.145(20) 0.028(20) 0.092(16) 0.058(19)
C25B 0.131(17) 0.075(12) 0.131(19) 0.026(14) 0.039(15) -0.028(12)
C24B 0.152(17) 0.057(10) 0.086(14) -0.016(10) 0.029(12) -0.028(11)
C18B 0.095(17) 0.133(18) 0.270(33) 0.061(22) 0.111(20) 0.027(16)
C22B 0.045(8) 0.066(8) 0.052(9) 0.005(8) 0.019(7) -0.008(7)
C26B 0.184(21) 0.101(14) 0.062(12) 0.016(11) 0.049(13) -0.038(14)
C6 0.048(8) 0.050(8) 0.054(8) 0.004(7) 0.019(7) 0.005(6)
F4 0.328(25) 0.207(16) 0.207(17) -0.011(14) 0.156(18) -0.081(17)
F3 0.262(19) 0.306(21) 0.079(9) 0.038(12) 0.058(10) -0.053(17)
F5 0.310(27) 0.765(52) 0.103(12) -0.189(22) 0.092(15) -0.266(32)
F6 0.330(27) 0.420(35) 0.165(17) 0.051(19) 0.104(19) 0.196(26)
F1 0.278(26) 0.314(27) 0.515(44) -0.090(29) 0.235(31) 0.093(22)
F2 0.517(38) 0.337(27) 0.131(14) 0.054(16) 0.133(20) -0.171(28)
C2T 0.226(72) 0.348(97) 0.310(94) -0.018(81) 0.222(75) 0.004(69)
O1T 0.311(48) 0.172(30) 0.223(39) 0.093(29) 0.171(37) 0.061(32)
C4T 0.190(52) 0.350(77) 0.117(40) 0.078(48) 0.053(38) -0.049(56)
C3T 0.140(47) 0.124(38) 0.316(91) -0.046(48) 0.094(55) -0.041(34)
C7T 0.099(35) 0.247(56) 0.230(61) 0.134(49) 0.024(40) -0.017(36)
C6T 0.101(34) 0.307(63) 0.147(42) 0.143(46) 0.060(32) 0.048(40)
C5T 0.203(57) 0.281(71) 0.260(68) -0.037(55) 0.167(55) 0.017(51)
C8T 0.101(34) 0.262(60) 0.118(37) 0.025(43) 0.016(28) 0.023(42)
O2T 0.226(42) 0.109(24) 0.251(46) 0.063(28) 0.036(34) -0.003(26)
C11T 0.195(65) 0.302(81) 0.232(74) -0.109(65) 0.078(56) -0.149(61)
C10T 0.146(41) 0.272(57) 0.189(47) -0.047(44) 0.136(40) -0.011(39)
O3T 0.119(23) 0.244(36) 0.139(25) 0.005(25) 0.070(20) 0.026(26)
C12T 0.111(36) 0.340(71) 0.142(45) -0.006(48) -0.002(33) 0.091(44)
C9T 0.112(38) 0.298(64) 0.203(54) 0.064(50) 0.078(39) 0.016(41)

_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 C4 2.178(11) . ?
Ir1 C4B 2.189(12) . ?
Ir1 C5 2.193(12) . ?
Ir1 C5B 2.194(11) . ?
Ir1 P1B 2.301(3) . ?
Ir1 P1 2.312(3) . ?
P1 C22 1.808(12) . ?
P1 C16 1.821(12) . ?
P1 C1 1.861(12) . ?
C1 C7 1.52(2) . ?
C1 C2 1.56(2) . ?
C4 C5 1.40(2) . ?
C4 C3 1.49(2) . ?
C3 C11 1.38(2) . ?
C3 C2 1.402(15) . ?
C5 C6 1.46(2) . ?
C16 C21 1.38(2) . ?
C16 C17 1.39(2) . ?
C2 C8 1.36(2) . ?
C15 C7 1.37(2) . ?
C15 C14 1.38(2) . ?
C11 C10 1.34(2) . ?
C12 C13 1.38(2) . ?
C12 C6 1.40(2) . ?
C22 C27 1.37(2) . ?
C22 C23 1.37(2) . ?
C7 C6 1.42(2) . ?
C8 C9 1.36(2) . ?
C17 C18 1.38(2) . ?
C13 C14 1.34(2) . ?
C27 C26 1.41(2) . ?
C21 C20 1.39(2) . ?
C9 C10 1.39(2) . ?
C23 C24 1.35(2) . ?
C18 C19 1.36(2) . ?
C26 C25 1.37(2) . ?
C25 C24 1.37(3) . ?
C20 C19 1.38(2) . ?
P1B C16B 1.809(12) . ?
P1B C22B 1.825(13) . ?
P1B C1B 1.842(13) . ?
P2 F2 1.40(2) . ?
P2 F5 1.442(14) . ?
P2 F6 1.448(15) . ?
P2 F1 1.497(14) . ?
P2 F3 1.514(13) . ?
P2 F4 1.526(14) . ?
C5B C4B 1.44(2) . ?
C5B C6B 1.47(2) . ?
C4B C3B 1.440(15) . ?
C1B C7B 1.50(2) . ?
C1B C2B 1.50(2) . ?
C6B C12B 1.38(2) . ?
C6B C7B 1.39(2) . ?
C3B C2B 1.40(2) . ?
C3B C11B 1.40(2) . ?
C2B C8B 1.40(2) . ?
C7B C15B 1.41(2) . ?
C15B C14B 1.38(2) . ?
C12B C13B 1.36(2) . ?
C11B C10B 1.39(2) . ?
C14B C13B 1.40(2) . ?
C16B C21B 1.37(2) . ?
C16B C17B 1.39(2) . ?
C8B C9B 1.39(2) . ?
C23B C22B 1.37(2) . ?
C23B C24B 1.39(2) . ?
C21B C20B 1.38(2) . ?
C10B C9B 1.39(2) . ?
C20B C19B 1.40(3) . ?
C27B C26B 1.38(2) . ?
C27B C22B 1.42(2) . ?
C17B C18B 1.35(2) . ?
C19B C18B 1.33(3) . ?
C25B C26B 1.36(2) . ?
C25B C24B 1.39(2) . ?
C2T C3T 1.3999(11) . ?
C2T C1TB 1.4000(11) . ?
C2T C1TA 1.4000(11) . ?
O1T C4T 1.4000(11) . ?
O1T C1TA 1.4000(11) . ?
O1T C1TB 1.4000(11) . ?
C4T C3T 1.3999(11) . ?
C7T C8T 1.3999(11) . ?
C7T C6T 1.4000(11) . ?
C6T C5T 1.3999(11) . ?
C5T O2T 1.3999(11) . ?
C8T O2T 1.3999(11) . ?
C11T C12T 1.4001(11) . ?
C11T C10T 1.4000(14) . ?
C10T C9T 1.3999(11) . ?
O3T C12T 1.4001(11) . ?
O3T C9T 1.4000(11) . ?

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 Ir1 C4B 142.9(5) . . ?
C4 Ir1 C5 37.4(4) . . ?
C4B Ir1 C5 106.0(4) . . ?
C4 Ir1 C5B 178.7(4) . . ?
C4B Ir1 C5B 38.3(4) . . ?
C5 Ir1 C5B 143.6(4) . . ?
C4 Ir1 P1B 89.8(3) . . ?
C4B Ir1 P1B 89.8(3) . . ?
C5 Ir1 P1B 96.9(3) . . ?
C5B Ir1 P1B 90.6(3) . . ?
C4 Ir1 P1 90.5(3) . . ?
C4B Ir1 P1 96.2(3) . . ?
C5 Ir1 P1 89.5(3) . . ?
C5B Ir1 P1 88.9(3) . . ?
P1B Ir1 P1 169.74(11) . . ?
C22 P1 C16 106.8(6) . . ?
C22 P1 C1 106.2(6) . . ?
C16 P1 C1 103.3(6) . . ?
C22 P1 Ir1 119.3(4) . . ?
C16 P1 Ir1 109.5(4) . . ?
C1 P1 Ir1 110.5(4) . . ?
C7 C1 C2 112.3(10) . . ?
C7 C1 P1 108.1(9) . . ?
C2 C1 P1 107.2(8) . . ?
C5 C4 C3 128.9(10) . . ?
C5 C4 Ir1 71.9(7) . . ?
C3 C4 Ir1 117.3(8) . . ?
C11 C3 C2 118.3(11) . . ?
C11 C3 C4 118.7(11) . . ?
C2 C3 C4 122.9(11) . . ?
C4 C5 C6 127.1(11) . . ?
C4 C5 Ir1 70.7(7) . . ?
C6 C5 Ir1 118.0(8) . . ?
C21 C16 C17 119.5(12) . . ?
C21 C16 P1 118.8(9) . . ?
C17 C16 P1 121.6(10) . . ?
C8 C2 C3 119.2(11) . . ?
C8 C2 C1 117.7(11) . . ?
C3 C2 C1 122.9(10) . . ?
C7 C15 C14 121.1(14) . . ?
C10 C11 C3 122.4(13) . . ?
C13 C12 C6 119.5(13) . . ?
C27 C22 C23 118.5(13) . . ?
C27 C22 P1 119.9(10) . . ?
C23 C22 P1 121.0(11) . . ?
C15 C7 C6 119.4(12) . . ?
C15 C7 C1 119.0(11) . . ?
C6 C7 C1 121.4(10) . . ?
C9 C8 C2 120.9(13) . . ?
C18 C17 C16 118.9(13) . . ?
C14 C13 C12 122.1(14) . . ?
C13 C14 C15 119.4(14) . . ?
C22 C27 C26 120.2(15) . . ?
C16 C21 C20 120.2(14) . . ?
C8 C9 C10 121.0(14) . . ?
C11 C10 C9 118.2(13) . . ?
C24 C23 C22 123.3(18) . . ?
C19 C18 C17 122.0(14) . . ?
C25 C26 C27 118.2(16) . . ?
C24 C25 C26 121.9(17) . . ?
C19 C20 C21 119.8(16) . . ?
C18 C19 C20 119.5(15) . . ?
C23 C24 C25 117.9(19) . . ?
C16B P1B C22B 105.8(6) . . ?
C16B P1B C1B 107.8(6) . . ?
C22B P1B C1B 105.2(6) . . ?
C16B P1B Ir1 117.6(4) . . ?
C22B P1B Ir1 110.4(4) . . ?
C1B P1B Ir1 109.3(4) . . ?
F2 P2 F5 89.9(9) . . ?
F2 P2 F6 103.2(13) . . ?
F5 P2 F6 96.9(14) . . ?
F2 P2 F1 89.6(11) . . ?
F5 P2 F1 89.1(12) . . ?
F6 P2 F1 165.9(12) . . ?
F2 P2 F3 90.3(10) . . ?
F5 P2 F3 175.7(14) . . ?
F6 P2 F3 87.2(9) . . ?
F1 P2 F3 86.7(11) . . ?
F2 P2 F4 173.0(13) . . ?
F5 P2 F4 92.5(11) . . ?
F6 P2 F4 83.1(9) . . ?
F1 P2 F4 83.9(11) . . ?
F3 P2 F4 86.8(8) . . ?
C4B C5B C6B 128.2(10) . . ?
C4B C5B Ir1 70.7(7) . . ?
C6B C5B Ir1 116.8(8) . . ?
C5B C4B C3B 124.5(11) . . ?
C5B C4B Ir1 71.0(7) . . ?
C3B C4B Ir1 118.5(8) . . ?
C7B C1B C2B 113.3(10) . . ?
C7B C1B P1B 109.1(8) . . ?
C2B C1B P1B 108.0(8) . . ?
C12B C6B C7B 119.0(12) . . ?
C12B C6B C5B 117.3(11) . . ?
C7B C6B C5B 123.6(11) . . ?
C2B C3B C11B 117.0(11) . . ?
C2B C3B C4B 126.2(11) . . ?
C11B C3B C4B 116.7(11) . . ?
C3B C2B C8B 120.8(12) . . ?
C3B C2B C1B 121.2(10) . . ?
C8B C2B C1B 117.9(11) . . ?
C6B C7B C15B 119.1(12) . . ?
C6B C7B C1B 123.0(11) . . ?
C15B C7B C1B 117.9(12) . . ?
C14B C15B C7B 120.5(13) . . ?
C13B C12B C6B 122.3(14) . . ?
C10B C11B C3B 123.2(13) . . ?
C15B C14B C13B 119.6(14) . . ?
C21B C16B C17B 117.6(13) . . ?
C21B C16B P1B 121.9(10) . . ?
C17B C16B P1B 120.3(11) . . ?
C9B C8B C2B 120.1(14) . . ?
C22B C23B C24B 122.7(14) . . ?
C16B C21B C20B 122.1(15) . . ?
C11B C10B C9B 118.2(14) . . ?
C21B C20B C19B 116.6(17) . . ?
C26B C27B C22B 118.6(15) . . ?
C12B C13B C14B 119.5(14) . . ?
C8B C9B C10B 120.6(15) . . ?
C18B C17B C16B 121.8(17) . . ?
C18B C19B C20B 122.7(19) . . ?
C26B C25B C24B 122.7(15) . . ?
C23B C24B C25B 116.5(15) . . ?
C19B C18B C17B 119.2(21) . . ?
C23B C22B C27B 119.1(12) . . ?
C23B C22B P1B 121.7(10) . . ?
C27B C22B P1B 119.2(11) . . ?
C25B C26B C27B 120.4(15) . . ?
C12 C6 C7 118.5(12) . . ?
C12 C6 C5 116.3(11) . . ?
C7 C6 C5 125.2(11) . . ?
C3T C2T C1TB 101.5(17) . . ?
C3T C2T C1TA 97.3(17) . . ?
C4T O1T C1TA 98.6(17) . . ?
C4T O1T C1TB 97.5(17) . . ?
O1T C4T C3T 105.0(12) . . ?
C2T C3T C4T 102.5(12) . . ?
C8T C7T C6T 97.7(16) . . ?
C7T C6T C5T 99.6(17) . . ?
O2T C5T C6T 101.8(14) . . ?
C7T C8T O2T 102.3(15) . . ?
C5T O2T C8T 106.2(13) . . ?
C12T C11T C10T 97.4(15) . . ?
C9T C10T C11T 102.7(14) . . ?
C12T O3T C9T 97.17(10) . . ?
O3T C12T C11T 92.6(17) . . ?
C10T C9T O3T 103.1(13) . . ?
O1T C1TA C2T 95.3(14) . . ?
C2T C1TB O1T 95.3(14) . . ?

_refine_diff_density_max    1.140
_refine_diff_density_min   -2.121
_refine_diff_density_rms    0.189

#===end


data_5

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             'Bis-tropp-iridium'
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_structural      'Ir(Tropp)2'
_chemical_formula_sum             'C54 H42 Cl0 Ir P2'
_chemical_formula_weight          945.02

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'
 '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            'monoclinic'
_symmetry_space_group_name_H-M    'P2(1)/n'

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

_cell_length_a                    20.544(3)
_cell_length_b                    9.3588(14)
_cell_length_c                    22.179(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  101.439(12)
_cell_angle_gamma                 90.00
_cell_volume                      4179.7(11)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        'neadleshaped crystals'
_exptl_crystal_colour             'black'
_exptl_crystal_size_max           0.30
_exptl_crystal_size_mid           0.08
_exptl_crystal_size_min           0.06
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.502
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1892
_exptl_absorpt_coefficient_mu     3.308
_exptl_absorpt_correction_type    'empirical (sadabs)'
_exptl_absorpt_correction_T_min   0.4369
_exptl_absorpt_correction_T_max   0.8262
_exptl_absorpt_process_details    ?

_exptl_special_details
;
 ?
;

_diffrn_ambient_temperature       293(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   'Siemens CCD'
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             19535
_diffrn_reflns_av_R_equivalents   0.0543
_diffrn_reflns_av_sigmaI/netI     0.0667
_diffrn_reflns_limit_h_min        -24
_diffrn_reflns_limit_h_max        24
_diffrn_reflns_limit_k_min        -10
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_l_min        -20
_diffrn_reflns_limit_l_max        26
_diffrn_reflns_theta_min          1.23
_diffrn_reflns_theta_max          24.71
_reflns_number_total              7092
_reflns_number_gt                 5328
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        'SMART v4'
_computing_cell_refinement        'SMART v4'
_computing_data_reduction         'SAINT v4'
_computing_structure_solution     'SHELXS-93 (Sheldrick, 1994)'
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1994)'
_computing_molecular_graphics     ?
_computing_publication_material   ?

_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^)+(0.0042P)^2^+100.5811P] 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     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          7092
_refine_ls_number_parameters      514
_refine_ls_number_restraints      690
_refine_ls_R_factor_all           0.0945
_refine_ls_R_factor_gt            0.0683
_refine_ls_wR_factor_ref          0.1710
_refine_ls_wR_factor_gt           0.1614
_refine_ls_goodness_of_fit_ref    1.201
_refine_ls_restrained_S_all       1.147
_refine_ls_shift/su_max           0.013
_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
Ir1 Ir 0.76283(2) 0.33059(5) 0.00548(2) 0.02824(15) Uani 1 1 d U . .
P1 P 0.75658(16) 0.4130(4) -0.09167(14) 0.0314(7) Uani 1 1 d U . .
C1 C 0.7795(7) 0.2683(14) -0.1419(6) 0.037(3) Uani 1 1 d U . .
H1A H 0.7769 0.3049 -0.1837 0.045 Uiso 1 1 calc R . .
C2 C 0.8513(7) 0.2240(14) -0.1145(6) 0.038(3) Uani 1 1 d U . .
C3 C 0.8713(6) 0.1773(14) -0.0541(6) 0.036(3) Uani 1 1 d U . .
C4 C 0.8265(6) 0.1515(14) -0.0121(6) 0.037(3) Uani 1 1 d U . .
H4A H 0.8487 0.1046 0.0260 0.045 Uiso 1 1 calc R . .
C5 C 0.7560(7) 0.1145(14) -0.0287(5) 0.038(3) Uani 1 1 d U . .
H5A H 0.7435 0.0487 0.0015 0.045 Uiso 1 1 calc R . .
C6 C 0.7201(7) 0.0818(15) -0.0903(6) 0.042(3) Uani 1 1 d U . .
C7 C 0.7323(6) 0.1476(13) -0.1431(6) 0.033(3) Uani 1 1 d U . .
C8 C 0.6711(7) -0.0233(16) -0.0989(7) 0.050(4) Uani 1 1 d U . .
H8A H 0.6633 -0.0708 -0.0642 0.060 Uiso 1 1 calc R . .
C9 C 0.6335(8) -0.062(2) -0.1549(8) 0.070(5) Uani 1 1 d U . .
H9A H 0.6001 -0.1302 -0.1578 0.084 Uiso 1 1 calc R . .
C10 C 0.6473(9) 0.005(2) -0.2076(8) 0.069(5) Uani 1 1 d U . .
H10A H 0.6251 -0.0232 -0.2465 0.083 Uiso 1 1 calc R . .
C11 C 0.6937(8) 0.1114(17) -0.2010(7) 0.054(4) Uani 1 1 d U . .
H11A H 0.6999 0.1615 -0.2356 0.065 Uiso 1 1 calc R . .
C12 C 0.8982(8) 0.2383(16) -0.1525(7) 0.051(4) Uani 1 1 d U . .
H12A H 0.8846 0.2659 -0.1934 0.061 Uiso 1 1 calc R . .
C13 C 0.9647(8) 0.2110(17) -0.1289(9) 0.062(4) Uani 1 1 d U . .
H13A H 0.9957 0.2208 -0.1540 0.074 Uiso 1 1 calc R . .
C14 C 0.9853(8) 0.1698(19) -0.0690(9) 0.065(4) Uani 1 1 d U . .
H14A H 1.0302 0.1543 -0.0532 0.078 Uiso 1 1 calc R . .
C15 C 0.9396(7) 0.1515(16) -0.0321(7) 0.050(4) Uani 1 1 d U . .
H15A H 0.9539 0.1215 0.0083 0.060 Uiso 1 1 calc R . .
C16 C 0.6730(7) 0.4594(15) -0.1322(6) 0.042(3) Uani 1 1 d U . .
C17 C 0.6552(8) 0.4740(18) -0.1948(6) 0.056(4) Uani 1 1 d U . .
H17A H 0.6874 0.4661 -0.2188 0.067 Uiso 1 1 calc R . .
C18 C 0.5912(9) 0.500(2) -0.2221(8) 0.073(5) Uani 1 1 d U . .
H18A H 0.5797 0.5073 -0.2647 0.087 Uiso 1 1 calc R . .
C19 C 0.5436(9) 0.515(2) -0.1874(8) 0.077(5) Uani 1 1 d U . .
H19A H 0.4998 0.5315 -0.2066 0.093 Uiso 1 1 calc R . .
C20 C 0.5598(8) 0.505(2) -0.1241(8) 0.072(5) Uani 1 1 d U . .
H20A H 0.5275 0.5176 -0.1006 0.086 Uiso 1 1 calc R . .
C21 C 0.6243(7) 0.4763(17) -0.0962(6) 0.049(4) Uani 1 1 d U . .
H21A H 0.6358 0.4682 -0.0536 0.059 Uiso 1 1 calc R . .
C22 C 0.8075(7) 0.5647(14) -0.1035(6) 0.035(3) Uani 1 1 d U . .
C23 C 0.7815(8) 0.6930(15) -0.1299(6) 0.051(4) Uani 1 1 d U . .
H23A H 0.7358 0.7010 -0.1435 0.062 Uiso 1 1 calc R . .
C24 C 0.8211(11) 0.8080(17) -0.1364(8) 0.071(5) Uani 1 1 d U . .
H24A H 0.8022 0.8918 -0.1545 0.085 Uiso 1 1 calc R . .
C25 C 0.8888(10) 0.7986(19) -0.1161(9) 0.073(5) Uani 1 1 d U . .
H25A H 0.9155 0.8764 -0.1208 0.088 Uiso 1 1 calc R . .
C26 C 0.9177(9) 0.674(2) -0.0886(8) 0.068(4) Uani 1 1 d U . .
H26A H 0.9633 0.6676 -0.0743 0.081 Uiso 1 1 calc R . .
C27 C 0.8762(7) 0.5589(16) -0.0832(7) 0.048(4) Uani 1 1 d U . .
H27A H 0.8950 0.4748 -0.0654 0.058 Uiso 1 1 calc R . .
P1B P 0.74068(16) 0.2500(4) 0.09615(14) 0.0290(7) Uani 1 1 d U . .
C1B C 0.7564(6) 0.3930(14) 0.1560(6) 0.037(3) Uani 1 1 d U . .
H1BA H 0.7471 0.3543 0.1944 0.045 Uiso 1 1 calc R . .
C2B C 0.8281(7) 0.4333(15) 0.1663(6) 0.040(3) Uani 1 1 d U . .
C3B C 0.8582(6) 0.4783(13) 0.1170(6) 0.032(3) Uani 1 1 d U . .
C4B C 0.8224(6) 0.5069(14) 0.0549(5) 0.035(3) Uani 1 1 d U . .
H4BA H 0.8497 0.5557 0.0296 0.042 Uiso 1 1 calc R . .
C6B C 0.7067(6) 0.5800(14) 0.0765(6) 0.039(3) Uani 1 1 d U . .
C7B C 0.7048(6) 0.5145(16) 0.1327(6) 0.039(3) Uani 1 1 d U . .
C5B C 0.7524(7) 0.5447(14) 0.0380(6) 0.044(4) Uani 1 1 d U . .
H5BA H 0.7461 0.6107 0.0030 0.053 Uiso 1 1 calc R . .
C8B C 0.6590(8) 0.6872(17) 0.0591(8) 0.060(4) Uani 1 1 d U . .
H8BA H 0.6576 0.7336 0.0217 0.072 Uiso 1 1 calc R . .
C9B C 0.6145(8) 0.7267(19) 0.0943(9) 0.068(5) Uani 1 1 d U . .
H9BA H 0.5837 0.7983 0.0810 0.081 Uiso 1 1 calc R . .
C10B C 0.6159(8) 0.661(2) 0.1485(8) 0.065(4) Uani 1 1 d U . .
H10B H 0.5854 0.6861 0.1725 0.078 Uiso 1 1 calc R . .
C11B C 0.6617(7) 0.5565(17) 0.1684(7) 0.050(4) Uani 1 1 d U . .
H11B H 0.6633 0.5143 0.2066 0.060 Uiso 1 1 calc R . .
C12B C 0.8664(7) 0.4129(17) 0.2240(6) 0.049(4) Uani 1 1 d U . .
H12B H 0.8460 0.3898 0.2566 0.059 Uiso 1 1 calc R . .
C13B C 0.9352(8) 0.4263(19) 0.2341(7) 0.062(4) Uani 1 1 d U . .
H13B H 0.9610 0.4074 0.2728 0.074 Uiso 1 1 calc R . .
C14B C 0.9646(8) 0.4679(19) 0.1863(8) 0.065(5) Uani 1 1 d U . .
H14B H 1.0105 0.4781 0.1925 0.078 Uiso 1 1 calc R . .
C15B C 0.9263(7) 0.4939(17) 0.1299(7) 0.049(4) Uani 1 1 d U . .
H15B H 0.9471 0.5238 0.0984 0.059 Uiso 1 1 calc R . .
C16B C 0.6536(6) 0.2031(14) 0.0914(6) 0.039(3) Uani 1 1 d U . .
C17B C 0.6258(7) 0.1900(17) 0.1443(7) 0.055(4) Uani 1 1 d U . .
H17B H 0.6529 0.1990 0.1831 0.067 Uiso 1 1 calc R . .
C18B C 0.5584(8) 0.164(2) 0.1390(9) 0.071(5) Uani 1 1 d U . .
H18B H 0.5399 0.1556 0.1739 0.085 Uiso 1 1 calc R . .
C19B C 0.5201(9) 0.150(3) 0.0819(10) 0.090(6) Uani 1 1 d U . .
H19B H 0.4752 0.1296 0.0781 0.108 Uiso 1 1 calc R . .
C20B C 0.5453(8) 0.165(3) 0.0299(9) 0.088(6) Uani 1 1 d U . .
H20B H 0.5178 0.1569 -0.0086 0.106 Uiso 1 1 calc R . .
C21B C 0.6127(7) 0.1935(19) 0.0349(7) 0.062(4) Uani 1 1 d U . .
H21B H 0.6300 0.2058 -0.0005 0.074 Uiso 1 1 calc R . .
C22B C 0.7867(6) 0.0981(14) 0.1323(5) 0.034(3) Uani 1 1 d U . .
C23B C 0.7562(7) -0.0272(15) 0.1487(7) 0.053(4) Uani 1 1 d U . .
H23B H 0.7102 -0.0311 0.1442 0.063 Uiso 1 1 calc R . .
C24B C 0.7939(9) -0.1431(16) 0.1713(7) 0.061(4) Uani 1 1 d U . .
H24B H 0.7731 -0.2270 0.1796 0.073 Uiso 1 1 calc R . .
C25B C 0.8630(9) -0.1373(17) 0.1821(7) 0.058(4) Uani 1 1 d U . .
H25B H 0.8881 -0.2173 0.1966 0.070 Uiso 1 1 calc R . .
C26B C 0.8935(8) -0.0140(16) 0.1711(6) 0.049(4) Uani 1 1 d U . .
H26B H 0.9396 -0.0076 0.1805 0.059 Uiso 1 1 calc R . .
C27B C 0.8557(7) 0.1026(15) 0.1459(6) 0.040(3) Uani 1 1 d U . .
H27B H 0.8772 0.1859 0.1378 0.048 Uiso 1 1 calc R . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Ir1 0.0296(2) 0.0311(3) 0.0237(2) 0.0021(2) 0.00448(17) -0.0009(2)
P1 0.0353(19) 0.0341(18) 0.0251(16) 0.0032(14) 0.0065(14) 0.0034(15)
C1 0.065(9) 0.031(7) 0.023(6) 0.008(5) 0.026(6) 0.013(6)
C2 0.054(8) 0.027(6) 0.043(7) -0.009(6) 0.030(6) -0.008(6)
C3 0.041(7) 0.026(6) 0.041(7) 0.003(6) 0.010(6) 0.004(6)
C4 0.048(8) 0.034(7) 0.031(6) 0.009(6) 0.008(6) 0.006(6)
C5 0.064(9) 0.034(7) 0.017(6) 0.005(5) 0.013(6) -0.001(6)
C6 0.056(8) 0.036(7) 0.038(7) -0.016(6) 0.018(6) -0.002(6)
C7 0.042(7) 0.021(6) 0.035(6) -0.011(5) 0.009(5) 0.004(5)
C8 0.046(8) 0.048(9) 0.063(9) -0.018(7) 0.025(7) -0.011(7)
C9 0.056(10) 0.078(12) 0.071(11) -0.031(10) -0.001(9) -0.013(9)
C10 0.067(11) 0.069(11) 0.065(10) -0.031(9) -0.006(9) 0.000(9)
C11 0.062(10) 0.055(9) 0.043(8) -0.017(7) 0.008(7) 0.010(8)
C12 0.057(9) 0.043(8) 0.061(9) 0.002(7) 0.034(8) 0.010(7)
C13 0.058(10) 0.048(9) 0.092(12) 0.000(9) 0.043(9) -0.002(7)
C14 0.050(9) 0.053(9) 0.095(12) 0.004(10) 0.024(9) -0.001(8)
C15 0.047(8) 0.041(8) 0.063(9) 0.004(7) 0.015(7) 0.005(7)
C16 0.052(8) 0.043(8) 0.028(7) 0.001(6) 0.000(6) 0.008(6)
C17 0.060(10) 0.068(11) 0.037(8) 0.006(7) 0.004(7) 0.018(8)
C18 0.082(12) 0.087(12) 0.045(9) 0.008(9) 0.002(9) 0.020(11)
C19 0.047(10) 0.099(13) 0.072(11) 0.014(11) -0.024(9) 0.014(10)
C20 0.050(10) 0.103(13) 0.057(10) 0.003(10) -0.001(8) 0.014(10)
C21 0.041(8) 0.069(10) 0.031(7) 0.005(7) -0.009(6) 0.005(7)
C22 0.046(8) 0.031(7) 0.030(7) 0.004(6) 0.012(6) 0.007(6)
C23 0.079(10) 0.036(8) 0.042(8) -0.001(7) 0.019(7) 0.007(7)
C24 0.130(15) 0.028(8) 0.067(10) 0.012(8) 0.047(10) 0.001(9)
C25 0.094(13) 0.052(11) 0.087(12) -0.002(9) 0.049(11) -0.015(10)
C26 0.070(10) 0.057(10) 0.083(11) -0.012(10) 0.034(9) -0.017(9)
C27 0.056(9) 0.038(8) 0.057(9) -0.001(7) 0.025(7) -0.002(7)
P1B 0.0276(17) 0.0364(19) 0.0226(16) 0.0035(14) 0.0042(13) -0.0012(14)
C1B 0.029(7) 0.043(8) 0.041(7) -0.016(6) 0.010(6) -0.014(6)
C2B 0.046(8) 0.041(8) 0.033(7) -0.006(6) 0.007(6) -0.003(6)
C3B 0.030(7) 0.029(7) 0.034(7) -0.009(5) -0.003(5) -0.006(5)
C4B 0.044(7) 0.033(7) 0.029(6) 0.000(6) 0.009(6) -0.011(6)
C6B 0.037(7) 0.034(7) 0.042(7) -0.006(6) 0.003(6) 0.000(6)
C7B 0.019(6) 0.056(8) 0.044(7) -0.002(7) 0.013(5) -0.001(6)
C5B 0.061(9) 0.033(7) 0.030(7) -0.009(6) -0.012(6) 0.019(6)
C8B 0.066(10) 0.044(9) 0.067(10) -0.006(8) 0.004(8) 0.013(8)
C9B 0.049(9) 0.060(10) 0.089(12) -0.017(10) 0.001(9) 0.021(8)
C10B 0.049(9) 0.068(11) 0.082(11) -0.027(10) 0.022(8) 0.002(9)
C11B 0.050(9) 0.055(9) 0.047(8) -0.015(7) 0.016(7) 0.000(7)
C12B 0.054(9) 0.056(9) 0.034(7) -0.004(7) -0.001(7) -0.004(7)
C13B 0.049(9) 0.072(11) 0.051(9) -0.009(8) -0.020(8) -0.006(8)
C14B 0.042(9) 0.075(11) 0.069(11) -0.005(9) -0.008(8) -0.017(8)
C15B 0.036(8) 0.056(9) 0.051(8) -0.009(7) 0.000(7) -0.014(7)
C16B 0.037(7) 0.044(8) 0.036(7) 0.005(6) 0.007(6) 0.000(6)
C17B 0.055(9) 0.058(10) 0.057(9) 0.010(8) 0.022(7) -0.007(8)
C18B 0.055(10) 0.088(12) 0.081(11) 0.009(11) 0.039(9) -0.012(10)
C19B 0.047(10) 0.117(15) 0.106(14) 0.008(14) 0.018(10) -0.009(11)
C20B 0.046(10) 0.127(15) 0.086(12) 0.014(13) -0.002(9) -0.018(11)
C21B 0.040(8) 0.086(12) 0.056(9) 0.020(9) 0.000(7) -0.014(8)
C22B 0.043(8) 0.038(7) 0.019(6) -0.002(5) 0.001(5) -0.004(6)
C23B 0.037(8) 0.040(8) 0.086(11) 0.038(8) 0.022(7) 0.008(6)
C24B 0.078(11) 0.038(9) 0.056(9) -0.008(7) -0.011(8) -0.014(8)
C25B 0.077(11) 0.050(10) 0.044(8) 0.005(7) 0.005(8) 0.017(8)
C26B 0.056(9) 0.048(9) 0.042(8) 0.001(7) 0.004(7) 0.011(7)
C27B 0.050(8) 0.036(7) 0.035(7) 0.002(6) 0.008(6) 0.004(6)

_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 C5 2.155(13) . ?
Ir1 C5B 2.155(13) . ?
Ir1 C4 2.208(13) . ?
Ir1 C4B 2.211(12) . ?
Ir1 P1 2.268(3) . ?
Ir1 P1B 2.276(3) . ?
P1 C22 1.814(13) . ?
P1 C16 1.826(14) . ?
P1 C1 1.873(12) . ?
C1 C7 1.485(18) . ?
C1 C2 1.537(19) . ?
C2 C3 1.392(18) . ?
C2 C12 1.405(17) . ?
C3 C15 1.411(18) . ?
C3 C4 1.455(17) . ?
C4 C5 1.462(18) . ?
C5 C6 1.451(18) . ?
C6 C7 1.390(18) . ?
C6 C8 1.394(19) . ?
C7 C11 1.410(18) . ?
C8 C9 1.38(2) . ?
C9 C10 1.40(2) . ?
C10 C11 1.37(2) . ?
C12 C13 1.39(2) . ?
C13 C14 1.37(2) . ?
C14 C15 1.37(2) . ?
C16 C17 1.372(18) . ?
C16 C21 1.406(19) . ?
C17 C18 1.36(2) . ?
C18 C19 1.37(2) . ?
C19 C20 1.38(2) . ?
C20 C21 1.37(2) . ?
C22 C27 1.394(19) . ?
C22 C23 1.395(18) . ?
C23 C24 1.37(2) . ?
C24 C25 1.38(2) . ?
C25 C26 1.40(2) . ?
C26 C27 1.39(2) . ?
P1B C22B 1.806(13) . ?
P1B C16B 1.825(13) . ?
P1B C1B 1.867(13) . ?
C1B C2B 1.494(18) . ?
C1B C7B 1.570(19) . ?
C2B C12B 1.375(18) . ?
C2B C3B 1.423(18) . ?
C3B C15B 1.379(17) . ?
C3B C4B 1.452(17) . ?
C4B C5B 1.455(18) . ?
C6B C7B 1.398(18) . ?
C6B C8B 1.402(19) . ?
C6B C5B 1.427(19) . ?
C7B C11B 1.359(18) . ?
C8B C9B 1.37(2) . ?
C9B C10B 1.35(2) . ?
C10B C11B 1.36(2) . ?
C12B C13B 1.39(2) . ?
C13B C14B 1.38(2) . ?
C14B C15B 1.36(2) . ?
C16B C21B 1.366(19) . ?
C16B C17B 1.408(18) . ?
C17B C18B 1.39(2) . ?
C18B C19B 1.36(2) . ?
C19B C20B 1.36(3) . ?
C20B C21B 1.39(2) . ?
C22B C27B 1.389(18) . ?
C22B C23B 1.412(18) . ?
C23B C24B 1.37(2) . ?
C24B C25B 1.39(2) . ?
C25B C26B 1.36(2) . ?
C26B C27B 1.391(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
C5 Ir1 C5B 170.7(5) . . ?
C5 Ir1 C4 39.1(5) . . ?
C5B Ir1 C4 150.1(5) . . ?
C5 Ir1 C4B 150.0(5) . . ?
C5B Ir1 C4B 38.9(5) . . ?
C4 Ir1 C4B 111.4(5) . . ?
C5 Ir1 P1 89.9(3) . . ?
C5B Ir1 P1 90.7(4) . . ?
C4 Ir1 P1 90.8(3) . . ?
C4B Ir1 P1 98.0(3) . . ?
C5 Ir1 P1B 89.4(3) . . ?
C5B Ir1 P1B 87.8(4) . . ?
C4 Ir1 P1B 97.7(3) . . ?
C4B Ir1 P1B 89.8(3) . . ?
P1 Ir1 P1B 165.52(12) . . ?
C22 P1 C16 104.8(6) . . ?
C22 P1 C1 105.1(6) . . ?
C16 P1 C1 101.7(6) . . ?
C22 P1 Ir1 118.6(4) . . ?
C16 P1 Ir1 114.7(5) . . ?
C1 P1 Ir1 110.3(4) . . ?
C7 C1 C2 112.0(10) . . ?
C7 C1 P1 108.6(8) . . ?
C2 C1 P1 107.1(9) . . ?
C3 C2 C12 120.0(14) . . ?
C3 C2 C1 122.8(11) . . ?
C12 C2 C1 117.1(12) . . ?
C2 C3 C15 118.0(12) . . ?
C2 C3 C4 124.4(12) . . ?
C15 C3 C4 117.6(12) . . ?
C3 C4 C5 126.8(11) . . ?
C3 C4 Ir1 117.4(9) . . ?
C5 C4 Ir1 68.5(7) . . ?
C6 C5 C4 125.4(11) . . ?
C6 C5 Ir1 121.0(9) . . ?
C4 C5 Ir1 72.4(7) . . ?
C7 C6 C8 116.3(13) . . ?
C7 C6 C5 123.9(12) . . ?
C8 C6 C5 119.8(13) . . ?
C6 C7 C11 119.9(13) . . ?
C6 C7 C1 123.3(11) . . ?
C11 C7 C1 116.5(12) . . ?
C9 C8 C6 124.9(16) . . ?
C8 C9 C10 117.7(16) . . ?
C11 C10 C9 119.1(15) . . ?
C10 C11 C7 121.8(16) . . ?
C13 C12 C2 119.8(15) . . ?
C14 C13 C12 120.7(14) . . ?
C13 C14 C15 119.8(16) . . ?
C14 C15 C3 121.6(15) . . ?
C17 C16 C21 119.2(13) . . ?
C17 C16 P1 123.8(12) . . ?
C21 C16 P1 116.9(9) . . ?
C18 C17 C16 120.6(15) . . ?
C17 C18 C19 120.4(16) . . ?
C18 C19 C20 120.7(16) . . ?
C21 C20 C19 119.2(16) . . ?
C20 C21 C16 119.8(13) . . ?
C27 C22 C23 116.6(13) . . ?
C27 C22 P1 119.9(10) . . ?
C23 C22 P1 123.4(11) . . ?
C24 C23 C22 122.2(16) . . ?
C23 C24 C25 119.8(16) . . ?
C24 C25 C26 120.8(16) . . ?
C27 C26 C25 117.9(17) . . ?
C26 C27 C22 122.7(15) . . ?
C22B P1B C16B 104.9(6) . . ?
C22B P1B C1B 104.3(6) . . ?
C16B P1B C1B 104.1(6) . . ?
C22B P1B Ir1 118.3(4) . . ?
C16B P1B Ir1 113.2(4) . . ?
C1B P1B Ir1 110.7(5) . . ?
C2B C1B C7B 116.7(11) . . ?
C2B C1B P1B 108.4(9) . . ?
C7B C1B P1B 106.0(9) . . ?
C12B C2B C3B 120.1(13) . . ?
C12B C2B C1B 118.1(13) . . ?
C3B C2B C1B 121.5(11) . . ?
C15B C3B C2B 116.7(12) . . ?
C15B C3B C4B 118.7(12) . . ?
C2B C3B C4B 124.6(11) . . ?
C3B C4B C5B 125.3(11) . . ?
C3B C4B Ir1 117.3(9) . . ?
C5B C4B Ir1 68.5(7) . . ?
C7B C6B C8B 114.7(13) . . ?
C7B C6B C5B 124.8(12) . . ?
C8B C6B C5B 120.5(13) . . ?
C11B C7B C6B 122.0(14) . . ?
C11B C7B C1B 119.7(13) . . ?
C6B C7B C1B 118.3(11) . . ?
C6B C5B C4B 129.5(11) . . ?
C6B C5B Ir1 122.4(11) . . ?
C4B C5B Ir1 72.6(7) . . ?
C9B C8B C6B 123.1(16) . . ?
C10B C9B C8B 119.3(16) . . ?
C9B C10B C11B 120.6(15) . . ?
C7B C11B C10B 120.3(15) . . ?
C2B C12B C13B 120.8(15) . . ?
C14B C13B C12B 119.2(14) . . ?
C15B C14B C13B 119.8(15) . . ?
C14B C15B C3B 123.3(15) . . ?
C21B C16B C17B 118.9(13) . . ?
C21B C16B P1B 119.1(11) . . ?
C17B C16B P1B 121.8(11) . . ?
C18B C17B C16B 120.4(15) . . ?
C19B C18B C17B 118.6(16) . . ?
C18B C19B C20B 122.1(17) . . ?
C19B C20B C21B 119.5(18) . . ?
C16B C21B C20B 120.3(16) . . ?
C27B C22B C23B 117.1(12) . . ?
C27B C22B P1B 119.6(10) . . ?
C23B C22B P1B 123.3(10) . . ?
C24B C23B C22B 120.3(13) . . ?
C23B C24B C25B 121.0(15) . . ?
C26B C25B C24B 119.6(15) . . ?
C25B C26B C27B 119.9(15) . . ?
C22B C27B C26B 121.8(14) . . ?

_diffrn_measured_fraction_theta_max    0.997
_diffrn_reflns_theta_full              24.71
_diffrn_measured_fraction_theta_full   0.997
_refine_diff_density_max    4.661
_refine_diff_density_min   -3.054
_refine_diff_density_rms    0.190

#===end


data_6

_audit_creation_method            SHELXL
_chemical_name_systematic
;
 ?
;
_chemical_name_common             'Sodium bis-tropp-iridate'
_chemical_formula_moiety          ?
_chemical_formula_structural      'NaIr(Tropp)2'
_chemical_formula_analytical      ?
_chemical_formula_sum             'C82 H98 Ir Na O7 P2'
_chemical_formula_weight          1472.73
_chemical_melting_point           ?
_chemical_compound_source         ?

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'
 'Na'  'Na'   0.0362   0.0249
 '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'
 'Ir'  'Ir'  -1.4442   7.9887
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            'orthorhombic'
_symmetry_space_group_name_H-M    'Pcca'

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

_cell_length_a                    23.777(4)
_cell_length_b                    12.679(2)
_cell_length_c                    23.819(4)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      7180.6(19)
_cell_formula_units_Z             4
_cell_measurement_temperature     233(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        'rhombic crystals'
_exptl_crystal_colour             'dark red'
_exptl_crystal_size_max           0.50
_exptl_crystal_size_mid           0.50
_exptl_crystal_size_min           0.35
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.362
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              3056
_exptl_absorpt_coefficient_mu     1.965
_exptl_absorpt_correction_type    'empirical (sadabs)'
_exptl_absorpt_correction_T_min   0.336459
_exptl_absorpt_correction_T_max   0.525843

_exptl_special_details
;
 ?
;

_diffrn_ambient_temperature       233(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        'Siemens CCD'
_diffrn_measurement_method        ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             37241
_diffrn_reflns_av_R_equivalents   0.0939
_diffrn_reflns_av_sigmaI/netI     0.0801
_diffrn_reflns_limit_h_min        -30
_diffrn_reflns_limit_h_max        30
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -21
_diffrn_reflns_limit_l_max        30
_diffrn_reflns_theta_min          1.61
_diffrn_reflns_theta_max          27.51
_reflns_number_total              7626
_reflns_number_observed           3927
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        'SMART v4'
_computing_cell_refinement        'SMART v4'
_computing_data_reduction         'SAINT v4'
_computing_structure_solution     'SHELXS-93 (Sheldrick, 1994)'
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1994)'
_computing_molecular_graphics     ?
_computing_publication_material   ?

_refine_special_details
;
 Refinement on F^2^ for ALL reflections except for 5 with very negative F^2^
 or flagged by the user for potential systematic errors.  Weighted R-factors
 wR and all goodnesses 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 observed criterion
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0559P)^2^+5.0357P] 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     ?
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          7621
_refine_ls_number_parameters      422
_refine_ls_number_restraints      30
_refine_ls_R_factor_all           0.1184
_refine_ls_R_factor_obs           0.0467
_refine_ls_wR_factor_all          0.1314
_refine_ls_wR_factor_obs          0.0969
_refine_ls_goodness_of_fit_all    1.038
_refine_ls_goodness_of_fit_obs    1.097
_refine_ls_restrained_S_all       1.043
_refine_ls_restrained_S_obs       1.100
_refine_ls_shift/esd_max          -0.060
_refine_ls_shift/esd_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_thermal_displace_type
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_group
Ir1 Ir 0.2500 0.5000 0.330492(12) 0.02997(11) Uani 1 d S .
P1 P 0.17867(5) 0.4991(2) 0.26914(6) 0.0300(3) Uani 1 d . .
C21 C 0.1745(3) 0.4963(7) 0.1490(3) 0.050(2) Uani 1 d . .
H21A H 0.1587(3) 0.5642(7) 0.1504(3) 0.060 Uiso 1 calc R .
C17 C 0.2121(3) 0.3434(5) 0.1944(3) 0.046(2) Uani 1 d . .
H17A H 0.2222(3) 0.3065(5) 0.2272(3) 0.055 Uiso 1 calc R .
C11 C 0.2055(3) 0.1743(6) 0.3466(3) 0.050(2) Uani 1 d . .
H11 H 0.2362(3) 0.1581(6) 0.3699(3) 0.060 Uiso 1 calc R .
C26 C 0.1321(3) 0.8060(6) 0.2581(4) 0.063(2) Uani 1 d . .
H26A H 0.1478(3) 0.8705(6) 0.2697(4) 0.076 Uiso 1 calc R .
C16 C 0.1886(2) 0.4424(6) 0.1986(3) 0.0361(15) Uani 1 d . .
C3 C 0.1880(3) 0.2785(5) 0.3427(3) 0.038(2) Uani 1 d . .
C15 C 0.0403(3) 0.4842(6) 0.3522(3) 0.054(2) Uani 1 d . .
H15 H 0.0174(3) 0.4726(6) 0.3206(3) 0.065 Uiso 1 calc R .
C27 C 0.1596(3) 0.7138(6) 0.2705(3) 0.048(2) Uani 1 d . .
H27A H 0.1937(3) 0.7161(6) 0.2904(3) 0.058 Uiso 1 calc R .
C24 C 0.0594(3) 0.7123(7) 0.2130(3) 0.056(2) Uani 1 d . .
H24A H 0.0249(3) 0.7115(7) 0.1937(3) 0.067 Uiso 1 calc R .
C25 C 0.0825(4) 0.8062(7) 0.2294(4) 0.067(2) Uani 1 d . .
H25A H 0.0644(4) 0.8701(7) 0.2210(4) 0.080 Uiso 1 calc R .
C12 C 0.1072(3) 0.5242(6) 0.4426(3) 0.056(2) Uani 1 d . .
H12 H 0.1298(3) 0.5382(6) 0.4741(3) 0.068 Uiso 1 calc R .
C6 C 0.1321(3) 0.4800(5) 0.3951(3) 0.041(2) Uani 1 d . .
C23 C 0.0869(3) 0.6183(6) 0.2247(3) 0.046(2) Uani 1 d . .
H23A H 0.0711(3) 0.5541(6) 0.2129(3) 0.055 Uiso 1 calc R .
C14 C 0.0166(3) 0.5260(6) 0.3996(4) 0.070(3) Uani 1 d . .
H14 H -0.0222(3) 0.5393(6) 0.4012(4) 0.084 Uiso 1 calc R .
C22 C 0.1380(2) 0.6179(5) 0.2541(3) 0.0351(15) Uani 1 d . .
C7 C 0.0968(3) 0.4583(5) 0.3493(3) 0.042(2) Uani 1 d . .
C4 C 0.2185(3) 0.3612(5) 0.3734(3) 0.039(2) Uani 1 d . .
H4 H 0.2466(3) 0.3314(5) 0.3997(3) 0.047 Uiso 1 calc R .
C5 C 0.1928(3) 0.4583(6) 0.3953(3) 0.042(2) Uani 1 d . .
H5 H 0.2090(3) 0.4759(6) 0.4324(3) 0.050 Uiso 1 calc R .
C1 C 0.1213(2) 0.4098(5) 0.2969(3) 0.037(2) Uani 1 d . .
H1 H 0.0911(2) 0.4071(5) 0.2683(3) 0.044 Uiso 1 calc R .
C8 C 0.1161(3) 0.2172(6) 0.2783(3) 0.047(2) Uani 1 d . .
H8 H 0.0853(3) 0.2313(6) 0.2548(3) 0.057 Uiso 1 calc R .
C2 C 0.1417(3) 0.3000(5) 0.3060(3) 0.0357(15) Uani 1 d . .
C13 C 0.0503(4) 0.5486(7) 0.4451(4) 0.073(3) Uani 1 d . .
H13 H 0.0349(4) 0.5800(7) 0.4774(4) 0.088 Uiso 1 calc R .
Na1 Na 0.0000 0.0000 0.0000 0.0564(9) Uani 1 d S .
C8T C 0.0781(4) -0.1849(9) 0.0679(4) 0.092(3) Uani 1 d . .
H8TA H 0.0478(4) -0.2163(9) 0.0902(4) 0.111 Uiso 1 calc R .
H8TB H 0.0915(4) -0.1217(9) 0.0875(4) 0.111 Uiso 1 calc R .
O2T O 0.0583(2) -0.1579(5) 0.0150(3) 0.076(2) Uani 1 d . .
O1T O 0.0335(3) 0.0863(6) 0.0817(3) 0.092(2) Uani 1 d . .
O1S O 0.2500 0.0000 0.1863(7) 0.171(6) Uani 1 d S .
C9T C -0.0812(4) -0.1628(9) 0.0859(5) 0.115(4) Uani 1 d . .
H9TA H -0.0682(4) -0.1447(9) 0.1237(5) 0.138 Uiso 1 calc R .
H9TB H -0.0577(4) -0.2202(9) 0.0714(5) 0.138 Uiso 1 calc R .
C19 C 0.2072(4) 0.3494(8) 0.0945(4) 0.075(3) Uani 1 d . .
H19A H 0.2134(4) 0.3175(8) 0.0594(4) 0.090 Uiso 1 calc R .
O3T O -0.0775(3) -0.0746(5) 0.0505(3) 0.086(2) Uani 1 d . .
C20 C 0.1844(4) 0.4472(8) 0.0978(4) 0.076(3) Uani 1 d . .
H20A H 0.1750(4) 0.4828(8) 0.0644(4) 0.091 Uiso 1 calc R .
C9 C 0.1340(3) 0.1154(6) 0.2840(3) 0.056(2) Uani 1 d . .
H9 H 0.1155(3) 0.0605(6) 0.2650(3) 0.068 Uiso 1 calc R .
C10 C 0.1796(3) 0.0941(6) 0.3179(3) 0.061(2) Uani 1 d . .
H10 H 0.1930(3) 0.0246(6) 0.3214(3) 0.073 Uiso 1 calc R .
C12T C -0.1331(5) -0.0445(10) 0.0352(5) 0.116(4) Uani 1 d . .
H12C H -0.1345(5) -0.0205(10) -0.0038(5) 0.139 Uiso 1 calc R .
H12D H -0.1470(5) 0.0119(10) 0.0597(5) 0.139 Uiso 1 calc R .
C6T C 0.1408(4) -0.2538(8) 0.0029(5) 0.100(3) Uani 1 d . .
H6TA H 0.1545(4) -0.3218(8) -0.0111(5) 0.120 Uiso 1 calc R .
H6TB H 0.1700(4) -0.2002(8) -0.0027(5) 0.120 Uiso 1 calc R .
C1T C 0.0092(6) 0.0766(12) 0.1352(5) 0.139(5) Uani 1 d U .
H1TA H 0.0293(6) 0.0244(12) 0.1580(5) 0.167 Uiso 1 calc R .
H1TB H -0.0305(6) 0.0565(12) 0.1326(5) 0.167 Uiso 1 calc R .
C10T C -0.1412(5) -0.1965(10) 0.0876(6) 0.127(5) Uani 1 d . .
H10C H -0.1443(5) -0.2731(10) 0.0831(6) 0.152 Uiso 1 calc R .
H10D H -0.1585(5) -0.1764(10) 0.1234(6) 0.152 Uiso 1 calc R .
C18 C 0.2210(3) 0.2981(6) 0.1427(4) 0.059(2) Uani 1 d . .
H18A H 0.2370(3) 0.2304(6) 0.1406(4) 0.071 Uiso 1 calc R .
C1S C 0.2025(5) -0.0066(11) 0.1452(6) 0.118(4) Uani 1 d . .
H1SB H 0.1829(5) -0.0739(11) 0.1499(6) 0.142 Uiso 1 calc R .
H1SC H 0.1757(5) 0.0503(11) 0.1526(6) 0.142 Uiso 1 calc R .
C5T C 0.0872(5) -0.2229(8) -0.0247(4) 0.103(4) Uani 1 d . .
H5TA H 0.0947(5) -0.1837(8) -0.0594(4) 0.123 Uiso 1 calc R .
H5TB H 0.0648(5) -0.2855(8) -0.0339(4) 0.123 Uiso 1 calc R .
C4T C 0.0652(6) 0.1800(10) 0.0813(5) 0.115(4) Uani 1 d . .
H4TA H 0.1053(6) 0.1626(10) 0.0794(5) 0.137 Uiso 1 calc R .
H4TB H 0.0556(6) 0.2213(10) 0.0479(5) 0.137 Uiso 1 calc R .
C7T C 0.1244(5) -0.2607(9) 0.0615(5) 0.106(4) Uani 1 d . .
H7TA H 0.1559(5) -0.2421(9) 0.0860(5) 0.127 Uiso 1 calc R .
H7TB H 0.1118(5) -0.3322(9) 0.0707(5) 0.127 Uiso 1 calc R .
C11T C -0.1669(5) -0.1442(13) 0.0430(5) 0.158(7) Uani 1 d . .
H11B H -0.2062(5) -0.1276(13) 0.0519(5) 0.190 Uiso 1 calc R .
H11C H -0.1660(5) -0.1875(13) 0.0089(5) 0.190 Uiso 1 calc R .
C2S C 0.2213(7) 0.0012(19) 0.0926(5) 0.175(9) Uani 1 d . .
H2S1 H 0.2081(7) 0.0674(19) 0.0759(5) 0.210 Uiso 1 calc R .
H2S2 H 0.2066(7) -0.0574(19) 0.0701(5) 0.210 Uiso 1 calc R .
C3T C 0.0549(6) 0.2400(12) 0.1292(6) 0.151(6) Uani 1 d U .
H3TA H 0.0893(6) 0.2489(12) 0.1513(6) 0.181 Uiso 1 calc R .
H3TB H 0.0402(6) 0.3098(12) 0.1192(6) 0.181 Uiso 1 calc R .
C2T C 0.0156(6) 0.1828(16) 0.1582(6) 0.199(8) Uani 1 d U .
H2TA H -0.0207(6) 0.2193(16) 0.1567(6) 0.239 Uiso 1 calc R .
H2TB H 0.0270(6) 0.1778(16) 0.1977(6) 0.239 Uiso 1 calc R .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Ir1 0.02208(15) 0.0384(2) 0.0294(2) 0.000 0.000 -0.0017(2)
P1 0.0250(7) 0.0322(8) 0.0327(7) 0.0020(11) -0.0013(5) -0.0028(11)
C21 0.054(4) 0.059(4) 0.036(3) 0.004(5) -0.005(3) 0.007(5)
C17 0.041(4) 0.042(4) 0.053(5) 0.003(4) 0.001(4) 0.000(3)
C11 0.039(4) 0.046(5) 0.064(5) 0.021(4) 0.001(3) 0.005(4)
C26 0.065(6) 0.035(5) 0.089(7) -0.009(4) -0.012(5) 0.009(4)
C16 0.026(3) 0.049(4) 0.034(4) -0.002(3) -0.004(3) -0.005(3)
C3 0.023(3) 0.048(4) 0.042(4) 0.007(3) 0.005(3) 0.000(3)
C15 0.033(3) 0.061(6) 0.068(5) 0.014(4) 0.005(3) 0.004(4)
C27 0.039(4) 0.045(5) 0.061(5) -0.008(4) -0.004(4) 0.001(3)
C24 0.035(4) 0.069(6) 0.065(5) 0.016(4) 0.001(4) 0.018(4)
C25 0.066(6) 0.056(6) 0.077(6) 0.011(5) 0.005(5) 0.027(5)
C12 0.049(4) 0.066(7) 0.053(4) 0.008(4) 0.017(4) 0.005(4)
C6 0.033(3) 0.050(6) 0.039(3) 0.007(3) 0.010(3) -0.002(3)
C23 0.032(4) 0.058(5) 0.047(4) 0.009(4) -0.008(3) -0.006(3)
C14 0.039(4) 0.084(8) 0.088(6) 0.011(5) 0.022(4) 0.010(4)
C22 0.031(3) 0.038(4) 0.036(4) 0.003(3) 0.006(3) 0.002(3)
C7 0.025(3) 0.043(4) 0.058(5) 0.013(3) 0.004(3) -0.001(3)
C4 0.031(4) 0.048(4) 0.038(4) 0.013(3) -0.003(3) 0.005(3)
C5 0.038(4) 0.063(5) 0.024(3) -0.004(3) -0.001(3) -0.007(3)
C1 0.021(3) 0.044(4) 0.045(4) 0.009(3) -0.005(3) -0.003(3)
C8 0.034(4) 0.049(5) 0.059(5) 0.005(4) -0.002(3) -0.007(4)
C2 0.027(3) 0.037(4) 0.043(4) 0.008(3) 0.005(3) -0.002(3)
C13 0.068(6) 0.077(6) 0.075(6) 0.003(5) 0.040(5) 0.015(5)
Na1 0.051(2) 0.054(2) 0.064(2) 0.005(3) 0.010(2) 0.002(3)
C8T 0.096(8) 0.112(9) 0.070(7) 0.026(6) 0.007(6) 0.040(7)
O2T 0.069(4) 0.088(5) 0.070(4) 0.007(4) -0.004(3) 0.028(3)
O1T 0.111(6) 0.085(5) 0.079(5) -0.008(4) 0.017(4) -0.005(4)
O1S 0.155(14) 0.188(15) 0.170(13) 0.000 0.000 0.034(12)
C9T 0.075(7) 0.115(10) 0.154(11) 0.068(8) 0.015(7) -0.002(7)
C19 0.085(7) 0.089(8) 0.051(6) -0.033(5) 0.002(5) 0.006(6)
O3T 0.064(4) 0.091(5) 0.103(5) 0.026(4) 0.014(4) -0.014(4)
C20 0.084(7) 0.081(7) 0.062(6) -0.017(5) -0.017(5) 0.007(6)
C9 0.053(5) 0.041(5) 0.075(6) -0.001(4) -0.001(4) -0.004(4)
C10 0.057(5) 0.043(5) 0.084(6) 0.004(4) 0.003(5) 0.005(4)
C12T 0.086(8) 0.135(11) 0.127(10) 0.024(8) 0.022(8) 0.022(8)
C6T 0.083(8) 0.103(9) 0.114(9) -0.022(7) -0.003(7) 0.035(6)
C1T 0.155(12) 0.186(14) 0.077(9) 0.021(9) 0.017(9) -0.020(11)
C10T 0.094(10) 0.118(11) 0.168(14) 0.041(9) 0.023(9) -0.015(8)
C18 0.064(5) 0.047(5) 0.067(6) -0.017(4) 0.004(5) 0.003(4)
C1S 0.088(8) 0.112(10) 0.154(12) 0.014(11) -0.025(8) 0.004(8)
C5T 0.120(9) 0.099(9) 0.089(8) -0.024(6) -0.033(7) 0.030(7)
C4T 0.147(12) 0.107(10) 0.091(9) -0.030(7) 0.008(8) -0.012(9)
C7T 0.094(8) 0.127(10) 0.097(8) 0.028(7) 0.002(6) 0.049(7)
C11T 0.122(11) 0.264(19) 0.088(9) 0.048(11) 0.000(8) -0.122(12)
C2S 0.234(22) 0.219(17) 0.071(7) 0.027(16) -0.075(9) -0.045(25)
C3T 0.137(13) 0.182(15) 0.133(13) -0.056(11) -0.005(10) 0.007(11)
C2T 0.110(10) 0.363(22) 0.124(11) -0.134(13) 0.054(8) -0.119(13)

_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 C5 2.125(6) . ?
Ir1 C5 2.125(6) 2_565 ?
Ir1 C4 2.169(6) 2_565 ?
Ir1 C4 2.169(6) . ?
Ir1 P1 2.2388(13) . ?
Ir1 P1 2.2388(13) 2_565 ?
P1 C22 1.826(6) . ?
P1 C16 1.842(7) . ?
P1 C1 1.892(6) . ?
C21 C20 1.389(10) . ?
C21 C16 1.406(9) . ?
C17 C18 1.376(10) . ?
C17 C16 1.379(9) . ?
C11 C10 1.371(10) . ?
C11 C3 1.388(9) . ?
C26 C25 1.362(11) . ?
C26 C27 1.372(9) . ?
C3 C2 1.432(9) . ?
C3 C4 1.470(9) . ?
C15 C14 1.369(11) . ?
C15 C7 1.385(9) . ?
C27 C22 1.376(9) . ?
C24 C25 1.368(11) . ?
C24 C23 1.389(9) . ?
C12 C13 1.389(11) . ?
C12 C6 1.394(10) . ?
C6 C7 1.404(9) . ?
C6 C5 1.469(9) . ?
C23 C22 1.401(8) . ?
C14 C13 1.376(12) . ?
C7 C1 1.509(9) . ?
C4 C5 1.471(9) . ?
C1 C2 1.490(8) . ?
C8 C9 1.365(9) . ?
C8 C2 1.382(9) . ?
Na1 O1T 2.371(7) . ?
Na1 O1T 2.371(7) 5 ?
Na1 O3T 2.396(6) 5 ?
Na1 O3T 2.396(6) . ?
Na1 O2T 2.461(6) . ?
Na1 O2T 2.461(6) 5 ?
C8T O2T 1.388(9) . ?
C8T C7T 1.469(12) . ?
O2T C5T 1.432(10) . ?
O1T C1T 1.403(11) . ?
O1T C4T 1.407(12) . ?
O1S C1S 1.496(14) . ?
O1S C1S 1.496(14) 2 ?
C9T O3T 1.403(10) . ?
C9T C10T 1.488(14) . ?
C19 C20 1.355(12) . ?
C19 C18 1.359(11) . ?
O3T C12T 1.422(11) . ?
C9 C10 1.379(10) . ?
C12T C11T 1.510(15) . ?
C6T C7T 1.451(12) . ?
C6T C5T 1.487(12) . ?
C1T C2T 1.46(2) . ?
C10T C11T 1.395(14) . ?
C1S C2S 1.33(2) . ?
C4T C3T 1.393(14) . ?
C2S C2S 1.37(3) 2 ?
C3T C2T 1.37(2) . ?

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
C5 Ir1 C5 86.8(4) . 2_565 ?
C5 Ir1 C4 94.6(3) . 2_565 ?
C5 Ir1 C4 40.1(2) 2_565 2_565 ?
C5 Ir1 C4 40.1(2) . . ?
C5 Ir1 C4 94.6(3) 2_565 . ?
C4 Ir1 C4 123.7(4) 2_565 . ?
C5 Ir1 P1 89.3(2) . . ?
C5 Ir1 P1 163.9(2) 2_565 . ?
C4 Ir1 P1 125.0(2) 2_565 . ?
C4 Ir1 P1 92.4(2) . . ?
C5 Ir1 P1 163.9(2) . 2_565 ?
C5 Ir1 P1 89.3(2) 2_565 2_565 ?
C4 Ir1 P1 92.4(2) 2_565 2_565 ?
C4 Ir1 P1 125.0(2) . 2_565 ?
P1 Ir1 P1 98.50(7) . 2_565 ?
C22 P1 C16 102.1(3) . . ?
C22 P1 C1 100.4(3) . . ?
C16 P1 C1 100.2(3) . . ?
C22 P1 Ir1 121.7(2) . . ?
C16 P1 Ir1 120.0(2) . . ?
C1 P1 Ir1 108.7(2) . . ?
C20 C21 C16 118.8(8) . . ?
C18 C17 C16 120.5(7) . . ?
C10 C11 C3 122.6(7) . . ?
C25 C26 C27 121.4(8) . . ?
C17 C16 C21 118.6(7) . . ?
C17 C16 P1 118.2(5) . . ?
C21 C16 P1 123.2(6) . . ?
C11 C3 C2 116.9(6) . . ?
C11 C3 C4 119.8(6) . . ?
C2 C3 C4 123.2(6) . . ?
C14 C15 C7 122.0(8) . . ?
C26 C27 C22 121.0(7) . . ?
C25 C24 C23 120.0(7) . . ?
C26 C25 C24 119.3(8) . . ?
C13 C12 C6 122.6(8) . . ?
C12 C6 C7 117.0(6) . . ?
C12 C6 C5 119.4(7) . . ?
C7 C6 C5 123.6(6) . . ?
C24 C23 C22 120.8(7) . . ?
C15 C14 C13 119.5(7) . . ?
C27 C22 C23 117.5(6) . . ?
C27 C22 P1 118.4(5) . . ?
C23 C22 P1 124.0(5) . . ?
C15 C7 C6 119.7(7) . . ?
C15 C7 C1 120.8(7) . . ?
C6 C7 C1 119.5(6) . . ?
C3 C4 C5 124.6(6) . . ?
C3 C4 Ir1 120.9(4) . . ?
C5 C4 Ir1 68.4(4) . . ?
C6 C5 C4 124.4(6) . . ?
C6 C5 Ir1 125.4(5) . . ?
C4 C5 Ir1 71.6(4) . . ?
C2 C1 C7 112.7(5) . . ?
C2 C1 P1 112.0(4) . . ?
C7 C1 P1 108.9(4) . . ?
C9 C8 C2 122.2(7) . . ?
C8 C2 C3 119.0(6) . . ?
C8 C2 C1 119.9(6) . . ?
C3 C2 C1 121.1(6) . . ?
C14 C13 C12 119.1(8) . . ?
O1T Na1 O1T 180.0 . 5 ?
O1T Na1 O3T 88.4(2) . 5 ?
O1T Na1 O3T 91.6(2) 5 5 ?
O1T Na1 O3T 91.6(2) . . ?
O1T Na1 O3T 88.4(2) 5 . ?
O3T Na1 O3T 180.0 5 . ?
O1T Na1 O2T 93.9(2) . . ?
O1T Na1 O2T 86.1(2) 5 . ?
O3T Na1 O2T 87.8(2) 5 . ?
O3T Na1 O2T 92.2(2) . . ?
O1T Na1 O2T 86.1(2) . 5 ?
O1T Na1 O2T 93.9(2) 5 5 ?
O3T Na1 O2T 92.2(2) 5 5 ?
O3T Na1 O2T 87.8(2) . 5 ?
O2T Na1 O2T 180.0 . 5 ?
O2T C8T C7T 108.7(8) . . ?
C8T O2T C5T 107.1(7) . . ?
C8T O2T Na1 121.6(6) . . ?
C5T O2T Na1 130.0(5) . . ?
C1T O1T C4T 107.5(9) . . ?
C1T O1T Na1 124.5(8) . . ?
C4T O1T Na1 124.3(6) . . ?
C1S O1S C1S 98.3(14) . 2 ?
O3T C9T C10T 107.8(9) . . ?
C20 C19 C18 119.1(8) . . ?
C9T O3T C12T 108.0(8) . . ?
C9T O3T Na1 131.6(6) . . ?
C12T O3T Na1 118.7(6) . . ?
C19 C20 C21 121.8(9) . . ?
C8 C9 C10 119.3(7) . . ?
C11 C10 C9 119.9(7) . . ?
O3T C12T C11T 103.9(10) . . ?
C7T C6T C5T 102.1(9) . . ?
O1T C1T C2T 102.5(11) . . ?
C11T C10T C9T 105.2(10) . . ?
C19 C18 C17 121.3(8) . . ?
C2S C1S O1S 111.0(12) . . ?
O2T C5T C6T 105.7(8) . . ?
C3T C4T O1T 111.2(11) . . ?
C6T C7T C8T 105.3(8) . . ?
C10T C11T C12T 104.9(10) . . ?
C1S C2S C2S 109.4(9) . 2 ?
C2T C3T C4T 104.1(13) . . ?
C3T C2T C1T 111.6(12) . . ?

_refine_diff_density_max    1.694
_refine_diff_density_min   -1.656
_refine_diff_density_rms    0.110