data_rob401
_audit_creation_date              2013-08-30
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_chemical_name_common             ?
_chemical_name_systematic
;
 ? 
;
_chemical_formula_moiety          '2(C14 H24 Cl2 Ir N)'
_chemical_formula_sum             'C28 H48 Cl4 Ir2 N2'
_chemical_formula_weight          938.88
_chemical_absolute_configuration  ad
_chemical_melting_point           ?
_chemical_oxdiff_formula          'C11 H10 N O'
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'
 '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'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system       'orthorhombic'
_space_group_IT_number            29
_space_group_name_H-M_alt         'P c a 21'
_space_group_name_Hall            'P 2c -2ac'
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
 1 'x, y, z'
 2 '-x, -y, z+1/2'
 3 '-x+1/2, y, z+1/2'
 4 'x+1/2, -y, z'

_cell_length_a                    14.4379(3)
_cell_length_b                    8.4822(2)
_cell_length_c                    25.4347(5)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      3114.85(12)
_cell_formula_units_Z             4
_cell_measurement_reflns_used     14211
_cell_measurement_temperature     100
_cell_measurement_theta_max       29.6030
_cell_measurement_theta_min       2.7720
_exptl_absorpt_coefficient_mu     8.900
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_correction_T_min   0.70345
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28e (release 10-06-2013 CrysAlis171 .NET)
(compiled Jun 10 2013,11:58:50)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour             orange
_exptl_crystal_colour_primary     orange
_exptl_crystal_density_diffrn     2.002
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_description        irregular
_exptl_crystal_F_000              1808
_exptl_crystal_size_max           0.11
_exptl_crystal_size_mid           0.07
_exptl_crystal_size_min           0.06
_exptl_special_details
;
 ? 
;
_diffrn_reflns_av_R_equivalents   0.0269
_diffrn_reflns_av_unetI/netI      0.0253
_diffrn_reflns_limit_h_max        19
_diffrn_reflns_limit_h_min        -19
_diffrn_reflns_limit_k_max        10
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_l_max        35
_diffrn_reflns_limit_l_min        -35
_diffrn_reflns_number             32784
_diffrn_reflns_theta_full         25.00
_diffrn_reflns_theta_max          29.80
_diffrn_reflns_theta_min          2.40
_diffrn_ambient_temperature       100
_diffrn_detector_area_resol_mean  5.3095
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.8796
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    5.00   80.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        9.1407   19.0000 -120.0000 75

#__ type_ start__ end____ width___ exp.time_
  2 omega  -23.00   62.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        9.1407   19.0000  -30.0000 85

#__ type_ start__ end____ width___ exp.time_
  3 omega  -78.00   15.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9220  -57.0000   30.0000 93

#__ type_ start__ end____ width___ exp.time_
  4 omega  -69.00  -43.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9220  133.0000  -26.5401 26

#__ type_ start__ end____ width___ exp.time_
  5 omega  -30.00   61.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9220   37.0000 -180.0000 91
;
_diffrn_measurement_device_type   'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method        '\w scans'
_diffrn_orient_matrix_UB_11       -0.0362522000
_diffrn_orient_matrix_UB_12       0.0156270000
_diffrn_orient_matrix_UB_13       -0.0180902000
_diffrn_orient_matrix_UB_21       -0.0168506000
_diffrn_orient_matrix_UB_22       -0.0778691000
_diffrn_orient_matrix_UB_23       0.0034137000
_diffrn_orient_matrix_UB_31       -0.0285302000
_diffrn_orient_matrix_UB_32       0.0261745000
_diffrn_orient_matrix_UB_33       0.0209571000
_diffrn_radiation_monochromator   mirror
_diffrn_radiation_type            'Mo K\a'
_diffrn_radiation_wavelength      0.7107
_diffrn_source                    'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%         ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_number          ?
_reflns_number_gt                 7420
_reflns_number_total              7845
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric  1
_reflns_odcompleteness_theta      26.32
_reflns_threshold_expression      >2sigma(I)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28e (release 10-06-2013 CrysAlis171 .NET)
(compiled Jun 10 2013,11:58:50)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28e (release 10-06-2013 CrysAlis171 .NET)
(compiled Jun 10 2013,11:58:50)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28e (release 10-06-2013 CrysAlis171 .NET)
(compiled Jun 10 2013,11:58:50)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max          1.339
_refine_diff_density_min          -1.009
_refine_diff_density_rms          0.273
_refine_ls_abs_structure_details  'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    0.016(4)
_refine_ls_extinction_coef        ?
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.057
_refine_ls_hydrogen_treatment     riding
_refine_ls_matrix_type            full
_refine_ls_number_parameters      337
_refine_ls_number_reflns          7845
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0193
_refine_ls_R_factor_gt            0.0170
_refine_ls_restrained_S_all       1.057
_refine_ls_shift/su_max           0.003
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0106P)^2^+0.5466P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0309
_refine_ls_wR_factor_ref          0.0317
_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. 
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C3(H3A,H3B), C5(H5A,H5B), C4(H4A,H4B), C19(H19A,H19B),
 C18(H18A,H18B)
2.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C14(H14A,H14B,H14C), C1(H1A,H1B,H1C), C15(H15A,H15B,
 H15C), C2(H2A,H2B,H2C), C10(H10A,H10B,H10C), C16(H16A,H16B,H16C), C24(H24A,
 H24B,H24C), C12(H12A,H12B,H12C), C8(H8A,H8B,H8C), C26(H26A,H26B,H26C),
 C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      iterative
_atom_sites_solution_secondary    difmap
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
 Ir2 Ir 0.640503(8) 0.892342(12) 0.703442(4) 0.01091(3) Uani 1 1 d . . .
 Ir1 Ir 0.425681(7) 0.610746(12) 0.448988(5) 0.01073(3) Uani 1 1 d . . .
 Cl1 Cl 0.49153(6) 0.36349(9) 0.42117(3) 0.01739(17) Uani 1 1 d . . .
 Cl2 Cl 0.53902(6) 0.62235(9) 0.51885(3) 0.01601(16) Uani 1 1 d . . .
 Cl3 Cl 0.75173(6) 0.89038(8) 0.63252(3) 0.01675(16) Uani 1 1 d . . .
 C17 C 0.4806(2) 0.9158(4) 0.62470(13) 0.0186(7) Uani 1 1 d . . .
 H17A H 0.5175 0.8477 0.6024 0.022 Uiso 1 1 calc R . .
 H17B H 0.4411 0.9783 0.6019 0.022 Uiso 1 1 calc R . .
 C13 C 0.4224(2) 0.8635(3) 0.4437(2) 0.0185(8) Uani 1 1 d . . .
 C3 C 0.2691(3) 0.5879(4) 0.52890(14) 0.0180(8) Uani 1 1 d . . .
 H3A H 0.3062 0.6597 0.5498 0.022 Uiso 1 1 calc R . .
 H3B H 0.2315 0.5268 0.5530 0.022 Uiso 1 1 calc R . .
 C28 C 0.4699(3) 0.8609(4) 0.79273(14) 0.0232(8) Uani 1 1 d . . .
 H28A H 0.4835 0.9668 0.8035 0.035 Uiso 1 1 calc R . .
 H28B H 0.4580 0.7970 0.8232 0.035 Uiso 1 1 calc R . .
 H28C H 0.4162 0.8611 0.7705 0.035 Uiso 1 1 calc R . .
 C27 C 0.5513(2) 0.7944(4) 0.76288(13) 0.0176(7) Uani 1 1 d . . .
 C25 C 0.6443(2) 0.7942(4) 0.78193(14) 0.0160(7) Uani 1 1 d . . .
 C11 C 0.4831(2) 0.7999(4) 0.40322(13) 0.0172(7) Uani 1 1 d . . .
 C14 C 0.4519(3) 0.9788(4) 0.48443(14) 0.0267(8) Uani 1 1 d . . .
 H14A H 0.4048 0.9869 0.5109 0.040 Uiso 1 1 calc R . .
 H14B H 0.4612 1.0801 0.4684 0.040 Uiso 1 1 calc R . .
 H14C H 0.5087 0.9439 0.5002 0.040 Uiso 1 1 calc R . .
 N2 N 0.54515(18) 1.0262(3) 0.65318(10) 0.0140(5) Uani 1 1 d . . .
 C9 C 0.4278(2) 0.7028(4) 0.36961(14) 0.0162(7) Uani 1 1 d . . .
 N1 N 0.33342(18) 0.4772(3) 0.50125(10) 0.0138(5) Uani 1 1 d . . .
 C1 C 0.2784(2) 0.3603(4) 0.47030(14) 0.0204(8) Uani 1 1 d . . .
 H1A H 0.2486 0.4127 0.4414 0.031 Uiso 1 1 calc R . .
 H1B H 0.2323 0.3133 0.4926 0.031 Uiso 1 1 calc R . .
 H1C H 0.3189 0.2798 0.4570 0.031 Uiso 1 1 calc R . .
 Cl4 Cl 0.70371(6) 1.14068(9) 0.73236(4) 0.01889(17) Uani 1 1 d . . .
 C6 C 0.3313(2) 0.8010(4) 0.43499(13) 0.0178(7) Uani 1 1 d . . .
 C5 C 0.2474(3) 0.8304(4) 0.46840(13) 0.0259(8) Uani 1 1 d . . .
 H5A H 0.2005 0.8800 0.4467 0.031 Uiso 1 1 calc R . .
 H5B H 0.2641 0.9050 0.4957 0.031 Uiso 1 1 calc R . .
 C15 C 0.5912(3) 1.1218(4) 0.61145(14) 0.0194(8) Uani 1 1 d . . .
 H15A H 0.6396 1.1841 0.6269 0.029 Uiso 1 1 calc R . .
 H15B H 0.5465 1.1899 0.5952 0.029 Uiso 1 1 calc R . .
 H15C H 0.6172 1.0528 0.5854 0.029 Uiso 1 1 calc R . .
 C2 C 0.3822(3) 0.3847(4) 0.54289(15) 0.0205(8) Uani 1 1 d . . .
 H2A H 0.4287 0.3195 0.5270 0.031 Uiso 1 1 calc R . .
 H2B H 0.3383 0.3195 0.5611 0.031 Uiso 1 1 calc R . .
 H2C H 0.4108 0.4557 0.5674 0.031 Uiso 1 1 calc R . .
 C10 C 0.4600(3) 0.6166(4) 0.32137(13) 0.0215(8) Uani 1 1 d . . .
 H10A H 0.5251 0.5955 0.3242 0.032 Uiso 1 1 calc R . .
 H10B H 0.4486 0.6803 0.2909 0.032 Uiso 1 1 calc R . .
 H10C H 0.4269 0.5189 0.3182 0.032 Uiso 1 1 calc R . .
 C21 C 0.6405(2) 0.6388(3) 0.7066(2) 0.0181(7) Uani 1 1 d . . .
 C4 C 0.2044(2) 0.6858(4) 0.49455(14) 0.0225(8) Uani 1 1 d . . .
 H4A H 0.1528 0.7205 0.5160 0.027 Uiso 1 1 calc R . .
 H4B H 0.1796 0.6181 0.4672 0.027 Uiso 1 1 calc R . .
 C16 C 0.4897(2) 1.1385(4) 0.68490(13) 0.0175(7) Uani 1 1 d . . .
 H16A H 0.4602 1.0831 0.7132 0.026 Uiso 1 1 calc R . .
 H16B H 0.4434 1.1864 0.6631 0.026 Uiso 1 1 calc R . .
 H16C H 0.5296 1.2186 0.6989 0.026 Uiso 1 1 calc R . .
 C20 C 0.5484(2) 0.6978(4) 0.71585(13) 0.0182(7) Uani 1 1 d . . .
 C23 C 0.7001(2) 0.7024(4) 0.74727(13) 0.0162(7) Uani 1 1 d . . .
 C19 C 0.4651(3) 0.6659(4) 0.68245(15) 0.0258(8) Uani 1 1 d . . .
 H19A H 0.4195 0.6109 0.7036 0.031 Uiso 1 1 calc R . .
 H19B H 0.4832 0.5960 0.6541 0.031 Uiso 1 1 calc R . .
 C24 C 0.8020(2) 0.6674(4) 0.75280(14) 0.0237(8) Uani 1 1 d . . .
 H24A H 0.8301 0.6638 0.7186 0.036 Uiso 1 1 calc R . .
 H24B H 0.8100 0.5675 0.7700 0.036 Uiso 1 1 calc R . .
 H24C H 0.8309 0.7485 0.7734 0.036 Uiso 1 1 calc R . .
 C12 C 0.5840(2) 0.8359(4) 0.39808(15) 0.0264(8) Uani 1 1 d . . .
 H12A H 0.6114 0.8422 0.4324 0.040 Uiso 1 1 calc R . .
 H12B H 0.5917 0.9348 0.3802 0.040 Uiso 1 1 calc R . .
 H12C H 0.6137 0.7539 0.3783 0.040 Uiso 1 1 calc R . .
 C7 C 0.3337(2) 0.6994(4) 0.38896(13) 0.0158(7) Uani 1 1 d . . .
 C8 C 0.2536(3) 0.6287(4) 0.36035(15) 0.0240(9) Uani 1 1 d . . .
 H8A H 0.2680 0.5219 0.3509 0.036 Uiso 1 1 calc R . .
 H8B H 0.2414 0.6887 0.3291 0.036 Uiso 1 1 calc R . .
 H8C H 0.1999 0.6301 0.3826 0.036 Uiso 1 1 calc R . .
 C26 C 0.6763(3) 0.8757(4) 0.83085(14) 0.0233(8) Uani 1 1 d . . .
 H26A H 0.7414 0.8975 0.8282 0.035 Uiso 1 1 calc R . .
 H26B H 0.6650 0.8090 0.8607 0.035 Uiso 1 1 calc R . .
 H26C H 0.6429 0.9728 0.8350 0.035 Uiso 1 1 calc R . .
 C18 C 0.4193(2) 0.8130(4) 0.65855(15) 0.0234(8) Uani 1 1 d . . .
 H18A H 0.3669 0.7791 0.6375 0.028 Uiso 1 1 calc R . .
 H18B H 0.3952 0.8770 0.6870 0.028 Uiso 1 1 calc R . .
 C22 C 0.6712(3) 0.5308(4) 0.66341(15) 0.0268(8) Uani 1 1 d . . .
 H22A H 0.6286 0.5376 0.6346 0.040 Uiso 1 1 calc R . .
 H22B H 0.6730 0.4244 0.6763 0.040 Uiso 1 1 calc R . .
 H22C H 0.7319 0.5611 0.6517 0.040 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
 Ir2 0.01231(5) 0.01106(5) 0.00935(5) -0.00052(8) 0.00069(5) 0.00069(4)
 Ir1 0.01272(6) 0.01055(5) 0.00893(5) 0.00089(8) -0.00016(5) -0.00049(4)
 Cl1 0.0187(4) 0.0155(4) 0.0180(4) -0.0019(3) 0.0008(3) 0.0018(3)
 Cl2 0.0160(4) 0.0171(4) 0.0150(4) -0.0006(3) -0.0035(3) 0.0000(3)
 Cl3 0.0162(4) 0.0179(4) 0.0161(4) -0.0006(3) 0.0045(3) 0.0010(3)
 C17 0.0177(18) 0.0244(18) 0.0138(16) -0.0058(14) -0.0068(14) 0.0021(14)
 C13 0.0298(18) 0.0112(15) 0.015(2) 0.0026(19) -0.0058(15) 0.0040(12)
 C3 0.0217(19) 0.0196(18) 0.0128(17) 0.0012(14) 0.0036(15) 0.0003(14)
 C28 0.0191(18) 0.033(2) 0.0172(18) 0.0047(15) 0.0059(15) 0.0047(16)
 C27 0.0199(17) 0.0189(18) 0.0140(17) 0.0041(14) 0.0030(15) -0.0001(14)
 C25 0.0208(19) 0.0159(17) 0.0114(17) 0.0042(14) 0.0038(13) 0.0006(13)
 C11 0.0246(18) 0.0140(17) 0.0129(16) 0.0065(13) -0.0030(14) -0.0028(13)
 C14 0.047(2) 0.0112(17) 0.0222(19) 0.0020(15) -0.0061(18) -0.0018(16)
 N2 0.0135(13) 0.0151(14) 0.0134(13) -0.0025(11) 0.0012(11) 0.0000(11)
 C9 0.0204(19) 0.0157(18) 0.0124(17) 0.0062(14) -0.0011(13) -0.0019(13)
 N1 0.0165(14) 0.0148(14) 0.0099(13) 0.0022(11) 0.0013(11) -0.0008(11)
 C1 0.0231(19) 0.0186(16) 0.0195(17) -0.0051(14) 0.0049(15) -0.0057(13)
 Cl4 0.0190(4) 0.0175(4) 0.0202(4) -0.0025(3) -0.0025(4) -0.0012(3)
 C6 0.0230(17) 0.0123(16) 0.0181(18) 0.0042(13) -0.0056(15) 0.0027(13)
 C5 0.030(2) 0.0219(17) 0.026(2) -0.0019(15) -0.0045(17) 0.0141(16)
 C15 0.0236(19) 0.0219(19) 0.0127(17) 0.0045(14) 0.0006(15) 0.0032(14)
 C2 0.0208(18) 0.0226(19) 0.0181(19) 0.0067(14) 0.0022(16) -0.0008(14)
 C10 0.0243(19) 0.030(2) 0.0101(16) 0.0005(14) 0.0005(14) -0.0063(15)
 C21 0.0251(17) 0.0109(14) 0.0182(19) 0.008(2) 0.0035(14) -0.0014(12)
 C4 0.0179(17) 0.028(2) 0.0216(18) -0.0047(15) 0.0051(15) 0.0057(15)
 C16 0.0137(16) 0.0220(17) 0.0166(17) -0.0014(13) 0.0005(14) 0.0073(13)
 C20 0.0229(17) 0.0139(16) 0.0178(19) 0.0029(13) 0.0017(15) -0.0060(14)
 C23 0.0187(17) 0.0149(16) 0.0150(16) 0.0067(13) 0.0032(14) 0.0044(13)
 C19 0.0281(19) 0.0258(19) 0.0234(19) -0.0010(16) -0.0041(16) -0.0093(16)
 C24 0.0225(18) 0.0247(19) 0.0239(18) 0.0092(15) 0.0038(15) 0.0127(15)
 C12 0.029(2) 0.0270(19) 0.0228(19) 0.0092(16) -0.0066(16) -0.0121(16)
 C7 0.0192(17) 0.0158(17) 0.0126(16) 0.0040(14) -0.0012(14) -0.0001(14)
 C8 0.022(2) 0.032(2) 0.0172(18) 0.0066(16) -0.0053(16) -0.0004(16)
 C26 0.027(2) 0.026(2) 0.0163(18) 0.0039(15) -0.0029(16) 0.0027(15)
 C18 0.0175(17) 0.031(2) 0.0224(18) -0.0018(16) -0.0031(15) -0.0056(15)
 C22 0.040(2) 0.0116(17) 0.028(2) -0.0039(15) 0.0040(18) 0.0027(15)

_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
 Ir2 Cl3 2.4152(8) . ?
 Ir2 C27 2.153(3) . ?
 Ir2 C25 2.164(3) . ?
 Ir2 N2 2.195(3) . ?
 Ir2 Cl4 2.4106(8) . ?
 Ir2 C21 2.152(3) . ?
 Ir2 C20 2.143(3) . ?
 Ir2 C23 2.139(3) . ?
 Ir1 Cl1 2.4089(8) . ?
 Ir1 Cl2 2.4176(8) . ?
 Ir1 C13 2.149(3) . ?
 Ir1 C11 2.149(3) . ?
 Ir1 C9 2.165(3) . ?
 Ir1 N1 2.196(3) . ?
 Ir1 C6 2.142(3) . ?
 Ir1 C7 2.159(3) . ?
 C17 N2 1.507(4) . ?
 C17 C18 1.511(5) . ?
 C13 C11 1.456(6) . ?
 C13 C14 1.487(6) . ?
 C13 C6 1.436(5) . ?
 C3 N1 1.496(4) . ?
 C3 C4 1.525(5) . ?
 C28 C27 1.509(5) . ?
 C27 C25 1.428(5) . ?
 C27 C20 1.451(5) . ?
 C25 C23 1.425(5) . ?
 C25 C26 1.496(5) . ?
 C11 C9 1.431(5) . ?
 C11 C12 1.494(5) . ?
 N2 C15 1.492(4) . ?
 N2 C16 1.483(4) . ?
 C9 C10 1.502(5) . ?
 C9 C7 1.445(4) . ?
 N1 C1 1.495(4) . ?
 N1 C2 1.494(4) . ?
 C6 C5 1.501(5) . ?
 C6 C7 1.454(5) . ?
 C5 C4 1.527(5) . ?
 C21 C20 1.440(5) . ?
 C21 C23 1.450(6) . ?
 C21 C22 1.497(6) . ?
 C20 C19 1.497(5) . ?
 C23 C24 1.509(4) . ?
 C19 C18 1.538(5) . ?
 C7 C8 1.492(5) . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C27 Ir2 Cl3 156.88(9) . . ?
 C27 Ir2 C25 38.63(12) . . ?
 C27 Ir2 N2 103.50(11) . . ?
 C27 Ir2 Cl4 110.45(9) . . ?
 C25 Ir2 Cl3 132.03(9) . . ?
 C25 Ir2 N2 138.79(11) . . ?
 C25 Ir2 Cl4 92.58(10) . . ?
 N2 Ir2 Cl3 89.17(7) . . ?
 N2 Ir2 Cl4 87.89(7) . . ?
 Cl4 Ir2 Cl3 88.98(3) . . ?
 C21 Ir2 Cl3 91.17(13) . . ?
 C21 Ir2 C27 65.71(16) . . ?
 C21 Ir2 C25 65.26(19) . . ?
 C21 Ir2 N2 122.57(15) . . ?
 C21 Ir2 Cl4 149.54(13) . . ?
 C20 Ir2 Cl3 121.15(9) . . ?
 C20 Ir2 C27 39.48(12) . . ?
 C20 Ir2 C25 65.39(12) . . ?
 C20 Ir2 N2 95.45(11) . . ?
 C20 Ir2 Cl4 149.66(9) . . ?
 C20 Ir2 C21 39.20(12) . . ?
 C23 Ir2 Cl3 96.70(9) . . ?
 C23 Ir2 C27 65.42(12) . . ?
 C23 Ir2 C25 38.67(12) . . ?
 C23 Ir2 N2 160.91(11) . . ?
 C23 Ir2 Cl4 110.29(9) . . ?
 C23 Ir2 C21 39.50(17) . . ?
 C23 Ir2 C20 65.97(13) . . ?
 Cl1 Ir1 Cl2 89.09(3) . . ?
 C13 Ir1 Cl1 149.20(13) . . ?
 C13 Ir1 Cl2 91.17(12) . . ?
 C13 Ir1 C11 39.60(16) . . ?
 C13 Ir1 C9 65.29(18) . . ?
 C13 Ir1 N1 122.63(14) . . ?
 C13 Ir1 C7 66.07(15) . . ?
 C11 Ir1 Cl1 109.79(9) . . ?
 C11 Ir1 Cl2 96.12(9) . . ?
 C11 Ir1 C9 38.74(12) . . ?
 C11 Ir1 N1 161.27(11) . . ?
 C11 Ir1 C7 66.06(12) . . ?
 C9 Ir1 Cl1 91.97(9) . . ?
 C9 Ir1 Cl2 131.40(9) . . ?
 C9 Ir1 N1 139.37(11) . . ?
 N1 Ir1 Cl1 88.17(7) . . ?
 N1 Ir1 Cl2 89.24(7) . . ?
 C6 Ir1 Cl1 149.11(9) . . ?
 C6 Ir1 Cl2 121.48(9) . . ?
 C6 Ir1 C13 39.09(12) . . ?
 C6 Ir1 C11 65.99(12) . . ?
 C6 Ir1 C9 65.31(12) . . ?
 C6 Ir1 N1 95.92(11) . . ?
 C6 Ir1 C7 39.52(12) . . ?
 C7 Ir1 Cl1 109.78(9) . . ?
 C7 Ir1 Cl2 157.22(9) . . ?
 C7 Ir1 C9 39.06(12) . . ?
 C7 Ir1 N1 103.57(11) . . ?
 N2 C17 C18 116.5(3) . . ?
 C11 C13 Ir1 70.20(17) . . ?
 C11 C13 C14 124.3(3) . . ?
 C14 C13 Ir1 127.3(3) . . ?
 C6 C13 Ir1 70.19(18) . . ?
 C6 C13 C11 107.8(3) . . ?
 C6 C13 C14 127.8(4) . . ?
 N1 C3 C4 116.9(3) . . ?
 C28 C27 Ir2 132.5(2) . . ?
 C25 C27 Ir2 71.1(2) . . ?
 C25 C27 C28 124.2(3) . . ?
 C25 C27 C20 107.8(3) . . ?
 C20 C27 Ir2 69.89(18) . . ?
 C20 C27 C28 127.1(3) . . ?
 C27 C25 Ir2 70.3(2) . . ?
 C27 C25 C26 124.9(3) . . ?
 C23 C25 Ir2 69.74(19) . . ?
 C23 C25 C27 108.8(3) . . ?
 C23 C25 C26 126.3(3) . . ?
 C26 C25 Ir2 126.7(2) . . ?
 C13 C11 Ir1 70.20(19) . . ?
 C13 C11 C12 125.0(3) . . ?
 C9 C11 Ir1 71.24(19) . . ?
 C9 C11 C13 107.4(3) . . ?
 C9 C11 C12 127.6(3) . . ?
 C12 C11 Ir1 125.2(2) . . ?
 C17 N2 Ir2 110.30(19) . . ?
 C15 N2 Ir2 114.6(2) . . ?
 C15 N2 C17 105.7(3) . . ?
 C16 N2 Ir2 110.72(19) . . ?
 C16 N2 C17 109.1(2) . . ?
 C16 N2 C15 106.2(2) . . ?
 C11 C9 Ir1 70.02(19) . . ?
 C11 C9 C10 126.5(3) . . ?
 C11 C9 C7 109.4(3) . . ?
 C10 C9 Ir1 126.2(2) . . ?
 C7 C9 Ir1 70.25(19) . . ?
 C7 C9 C10 124.0(3) . . ?
 C3 N1 Ir1 109.71(19) . . ?
 C1 N1 Ir1 110.23(19) . . ?
 C1 N1 C3 109.5(3) . . ?
 C2 N1 Ir1 114.5(2) . . ?
 C2 N1 C3 106.8(3) . . ?
 C2 N1 C1 106.0(2) . . ?
 C13 C6 Ir1 70.72(18) . . ?
 C13 C6 C5 126.2(3) . . ?
 C13 C6 C7 108.7(3) . . ?
 C5 C6 Ir1 123.0(2) . . ?
 C7 C6 Ir1 70.88(18) . . ?
 C7 C6 C5 125.0(3) . . ?
 C6 C5 C4 116.1(3) . . ?
 C20 C21 Ir2 70.05(17) . . ?
 C20 C21 C23 107.5(4) . . ?
 C20 C21 C22 127.3(4) . . ?
 C23 C21 Ir2 69.78(17) . . ?
 C23 C21 C22 125.2(3) . . ?
 C22 C21 Ir2 125.8(3) . . ?
 C3 C4 C5 116.0(3) . . ?
 C27 C20 Ir2 70.63(18) . . ?
 C27 C20 C19 126.4(3) . . ?
 C21 C20 Ir2 70.75(18) . . ?
 C21 C20 C27 107.8(3) . . ?
 C21 C20 C19 125.9(4) . . ?
 C19 C20 Ir2 123.6(2) . . ?
 C25 C23 Ir2 71.59(19) . . ?
 C25 C23 C21 108.1(3) . . ?
 C25 C23 C24 127.0(3) . . ?
 C21 C23 Ir2 70.72(18) . . ?
 C21 C23 C24 124.9(3) . . ?
 C24 C23 Ir2 126.1(2) . . ?
 C20 C19 C18 115.1(3) . . ?
 C9 C7 Ir1 70.70(19) . . ?
 C9 C7 C6 106.6(3) . . ?
 C9 C7 C8 124.8(3) . . ?
 C6 C7 Ir1 69.61(18) . . ?
 C6 C7 C8 127.8(3) . . ?
 C8 C7 Ir1 133.0(2) . . ?
 C17 C18 C19 116.2(3) . . ?