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

#######################################################################
#
#                 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.
# 
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#  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.
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data_12116

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H28 Cl Ir N2'
_chemical_formula_sum            'C19 H28 Cl Ir N2'
_chemical_formula_weight         512.08

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'
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)/c

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                   14.111(3)
_cell_length_b                   17.412(3)
_cell_length_c                   15.429(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.833(4)
_cell_angle_gamma                90.00
_cell_volume                     3790.3(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    859
_cell_measurement_theta_min      3.041
_cell_measurement_theta_max      23.345

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2000
_exptl_absorpt_coefficient_mu    7.187
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_process_details   
;
absorption correction based on 8867 reflections(SADABS);Rint 0.1135 before
correction and 0.0462 after.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21084
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_av_sigmaI/netI    0.1143
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         25.99
_reflns_number_total             7380
_reflns_number_gt                4896
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0110P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7380
_refine_ls_number_parameters     431
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.0758
_refine_ls_wR_factor_gt          0.0682
_refine_ls_goodness_of_fit_ref   0.848
_refine_ls_restrained_S_all      0.848
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.72593(2) 0.30458(2) 0.58489(2) 0.02695(10) Uani 1 1 d . . .
Cl1 Cl 0.64747(15) 0.32153(16) 0.72052(13) 0.0527(7) Uani 1 1 d . . .
N1 N 0.8435(4) 0.3584(4) 0.6449(4) 0.0245(16) Uani 1 1 d . . .
N2 N 0.9341(5) 0.1700(4) 0.7016(4) 0.0346(18) Uani 1 1 d . . .
C1 C 0.9047(5) 0.3134(5) 0.6816(5) 0.0254(19) Uani 1 1 d . . .
H1 H 0.9586 0.3326 0.7122 0.030 Uiso 1 1 calc R . .
C2 C 0.8866(6) 0.2343(5) 0.6733(5) 0.026(2) Uani 1 1 d . . .
C3 C 0.8010(6) 0.2135(5) 0.6344(5) 0.031(2) Uani 1 1 d . . .
C4 C 0.7968(7) 0.1344(5) 0.6412(5) 0.043(3) Uani 1 1 d . . .
H4 H 0.7462 0.1026 0.6214 0.051 Uiso 1 1 calc R . .
C5 C 0.8798(7) 0.1094(5) 0.6823(5) 0.039(2) Uani 1 1 d . . .
H5 H 0.8954 0.0574 0.6946 0.047 Uiso 1 1 calc R . .
C6 C 0.8517(6) 0.4420(5) 0.6581(5) 0.030(2) Uani 1 1 d . . .
H6 H 0.7951 0.4662 0.6293 0.036 Uiso 1 1 calc R . .
C7 C 0.7386(6) 0.3195(6) 0.4478(5) 0.032(2) Uani 1 1 d . . .
C8 C 0.6811(6) 0.3829(5) 0.4743(5) 0.037(2) Uani 1 1 d . . .
C9 C 0.6001(6) 0.3516(6) 0.5128(5) 0.031(2) Uani 1 1 d . . .
C10 C 0.6060(6) 0.2708(6) 0.5082(5) 0.037(2) Uani 1 1 d . . .
C11 C 0.6895(7) 0.2513(6) 0.4633(5) 0.042(3) Uani 1 1 d . . .
C12 C 0.8259(6) 0.3270(6) 0.3925(6) 0.064(3) Uani 1 1 d . . .
H12A H 0.8628 0.2793 0.3957 0.095 Uiso 1 1 calc R . .
H12B H 0.8649 0.3698 0.4138 0.095 Uiso 1 1 calc R . .
H12C H 0.8067 0.3367 0.3322 0.095 Uiso 1 1 calc R . .
C13 C 0.7033(7) 0.4660(6) 0.4596(6) 0.056(3) Uani 1 1 d . . .
H13A H 0.6772 0.4821 0.4033 0.084 Uiso 1 1 calc R . .
H13B H 0.7722 0.4733 0.4603 0.084 Uiso 1 1 calc R . .
H13C H 0.6752 0.4969 0.5056 0.084 Uiso 1 1 calc R . .
C14 C 0.5197(6) 0.3937(5) 0.5496(5) 0.044(3) Uani 1 1 d . . .
H14A H 0.5343 0.4487 0.5513 0.067 Uiso 1 1 calc R . .
H14B H 0.5082 0.3752 0.6086 0.067 Uiso 1 1 calc R . .
H14C H 0.4629 0.3852 0.5135 0.067 Uiso 1 1 calc R . .
C15 C 0.5309(6) 0.2160(5) 0.5390(6) 0.050(3) Uani 1 1 d . . .
H15A H 0.4745 0.2203 0.5015 0.076 Uiso 1 1 calc R . .
H15B H 0.5141 0.2289 0.5987 0.076 Uiso 1 1 calc R . .
H15C H 0.5553 0.1634 0.5370 0.076 Uiso 1 1 calc R . .
C16 C 0.7195(7) 0.1698(6) 0.4389(6) 0.062(3) Uani 1 1 d . . .
H16A H 0.7006 0.1340 0.4846 0.093 Uiso 1 1 calc R . .
H16B H 0.7885 0.1680 0.4325 0.093 Uiso 1 1 calc R . .
H16C H 0.6887 0.1551 0.3840 0.093 Uiso 1 1 calc R . .
C17 C 1.0272(6) 0.1684(5) 0.7427(6) 0.045(3) Uani 1 1 d . . .
H17A H 1.0381 0.1178 0.7689 0.068 Uiso 1 1 calc R . .
H17B H 1.0307 0.2079 0.7878 0.068 Uiso 1 1 calc R . .
H17C H 1.0756 0.1783 0.6993 0.068 Uiso 1 1 calc R . .
C18 C 0.9392(6) 0.4728(5) 0.6126(6) 0.046(3) Uani 1 1 d . . .
H18A H 0.9964 0.4528 0.6413 0.069 Uiso 1 1 calc R . .
H18B H 0.9394 0.5291 0.6154 0.069 Uiso 1 1 calc R . .
H18C H 0.9378 0.4564 0.5518 0.069 Uiso 1 1 calc R . .
C19 C 0.8495(7) 0.4641(5) 0.7519(5) 0.049(3) Uani 1 1 d . . .
H19A H 0.7952 0.4396 0.7794 0.073 Uiso 1 1 calc R . .
H19B H 0.8437 0.5200 0.7568 0.073 Uiso 1 1 calc R . .
H19C H 0.9082 0.4472 0.7808 0.073 Uiso 1 1 calc R . .
Ir1A Ir 0.22528(2) 0.188662(19) 0.43311(2) 0.02446(9) Uani 1 1 d . . .
Cl1A Cl 0.14485(15) 0.15569(16) 0.29902(14) 0.0501(7) Uani 1 1 d . . .
N1A N 0.3485(4) 0.1458(4) 0.3755(4) 0.0237(16) Uani 1 1 d . . .
N2A N 0.4126(5) 0.3395(4) 0.3191(4) 0.0355(19) Uani 1 1 d . . .
C15A C 0.0953(7) 0.3177(5) 0.5335(7) 0.068(3) Uani 1 1 d . . .
H15D H 0.0556 0.3256 0.4817 0.101 Uiso 1 1 calc R . .
H15E H 0.1461 0.3561 0.5350 0.101 Uiso 1 1 calc R . .
H15F H 0.0566 0.3229 0.5853 0.101 Uiso 1 1 calc R . .
C16A C 0.2951(7) 0.2748(6) 0.6134(6) 0.063(3) Uani 1 1 d . . .
H16D H 0.2667 0.2911 0.6680 0.095 Uiso 1 1 calc R . .
H16E H 0.3048 0.3197 0.5763 0.095 Uiso 1 1 calc R . .
H16F H 0.3563 0.2500 0.6256 0.095 Uiso 1 1 calc R . .
C17A C 0.5069(6) 0.3507(5) 0.2846(5) 0.042(2) Uani 1 1 d . . .
H17D H 0.5066 0.3954 0.2460 0.062 Uiso 1 1 calc R . .
H17E H 0.5256 0.3050 0.2521 0.062 Uiso 1 1 calc R . .
H17F H 0.5520 0.3594 0.3325 0.062 Uiso 1 1 calc R . .
C18A C 0.3452(6) 0.0379(5) 0.2680(5) 0.045(3) Uani 1 1 d . . .
H18D H 0.2828 0.0577 0.2504 0.067 Uiso 1 1 calc R . .
H18E H 0.3451 -0.0183 0.2642 0.067 Uiso 1 1 calc R . .
H18F H 0.3936 0.0588 0.2297 0.067 Uiso 1 1 calc R . .
C19A C 0.4646(6) 0.0385(5) 0.3879(6) 0.053(3) Uani 1 1 d . . .
H19D H 0.5106 0.0595 0.3472 0.079 Uiso 1 1 calc R . .
H19E H 0.4690 -0.0177 0.3883 0.079 Uiso 1 1 calc R . .
H19F H 0.4784 0.0583 0.4462 0.079 Uiso 1 1 calc R . .
C1A C 0.4021(5) 0.1950(5) 0.3378(5) 0.028(2) Uani 1 1 d . . .
H1A H 0.4570 0.1806 0.3068 0.033 Uiso 1 1 calc R . .
C2A C 0.3733(6) 0.2708(4) 0.3460(5) 0.0240(19) Uani 1 1 d . . .
C3A C 0.2863(6) 0.2834(5) 0.3825(5) 0.032(2) Uani 1 1 d . . .
C4A C 0.2708(7) 0.3646(5) 0.3762(6) 0.045(3) Uani 1 1 d . . .
H4A H 0.2164 0.3918 0.3948 0.054 Uiso 1 1 calc R . .
C5A C 0.3509(7) 0.3960(5) 0.3376(5) 0.040(2) Uani 1 1 d . . .
H5A H 0.3604 0.4490 0.3262 0.048 Uiso 1 1 calc R . .
C6A C 0.3669(6) 0.0620(5) 0.3605(5) 0.033(2) Uani 1 1 d . . .
H6A H 0.3221 0.0332 0.3982 0.040 Uiso 1 1 calc R . .
C7A C 0.2398(6) 0.1389(5) 0.5631(5) 0.032(2) Uani 1 1 d . . .
C8A C 0.1563(6) 0.1071(5) 0.5249(5) 0.029(2) Uani 1 1 d . . .
C9A C 0.0949(5) 0.1707(5) 0.5048(5) 0.027(2) Uani 1 1 d . . .
C10A C 0.1380(6) 0.2384(5) 0.5310(5) 0.037(2) Uani 1 1 d . . .
C11A C 0.2303(6) 0.2190(5) 0.5681(5) 0.034(2) Uani 1 1 d . . .
C12A C 0.3218(6) 0.0931(6) 0.5985(5) 0.050(3) Uani 1 1 d . . .
H12D H 0.3814 0.1187 0.5841 0.075 Uiso 1 1 calc R . .
H12E H 0.3208 0.0416 0.5728 0.075 Uiso 1 1 calc R . .
H12F H 0.3167 0.0889 0.6616 0.075 Uiso 1 1 calc R . .
C13A C 0.1326(6) 0.0247(5) 0.5124(6) 0.046(3) Uani 1 1 d . . .
H13D H 0.1911 -0.0055 0.5103 0.069 Uiso 1 1 calc R . .
H13E H 0.0969 0.0183 0.4578 0.069 Uiso 1 1 calc R . .
H13F H 0.0940 0.0069 0.5607 0.069 Uiso 1 1 calc R . .
C14A C -0.0010(6) 0.1636(5) 0.4665(6) 0.050(3) Uani 1 1 d . . .
H14D H -0.0461 0.1511 0.5122 0.075 Uiso 1 1 calc R . .
H14E H -0.0016 0.1226 0.4230 0.075 Uiso 1 1 calc R . .
H14F H -0.0192 0.2123 0.4391 0.075 Uiso 1 1 calc R . .


_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 C3 2.049(9) . ?
Ir1 N1 2.107(6) . ?
Ir1 C10 2.134(8) . ?
Ir1 C7 2.141(7) . ?
Ir1 C11 2.149(8) . ?
Ir1 C9 2.237(8) . ?
Ir1 C8 2.267(9) . ?
Ir1 Cl1 2.400(2) . ?
N1 C1 1.291(9) . ?
N1 C6 1.475(9) . ?
N2 C5 1.335(10) . ?
N2 C2 1.373(9) . ?
N2 C17 1.450(10) . ?
C1 C2 1.407(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.389(11) . ?
C3 C4 1.383(11) . ?
C4 C5 1.393(12) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C19 1.498(10) . ?
C6 C18 1.527(10) . ?
C6 H6 1.0000 . ?
C7 C11 1.397(12) . ?
C7 C8 1.433(11) . ?
C7 C12 1.515(10) . ?
C8 C9 1.407(11) . ?
C8 C13 1.497(12) . ?
C9 C10 1.411(11) . ?
C9 C14 1.472(10) . ?
C10 C11 1.417(11) . ?
C10 C15 1.508(11) . ?
C11 C16 1.530(12) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
Ir1A C3A 2.022(8) . ?
Ir1A N1A 2.101(6) . ?
Ir1A C10A 2.145(8) . ?
Ir1A C11A 2.149(8) . ?
Ir1A C9A 2.183(7) . ?
Ir1A C7A 2.191(8) . ?
Ir1A C8A 2.238(8) . ?
Ir1A Cl1A 2.414(2) . ?
N1A C1A 1.287(9) . ?
N1A C6A 1.500(9) . ?
N2A C5A 1.347(10) . ?
N2A C2A 1.384(9) . ?
N2A C17A 1.454(9) . ?
C15A C10A 1.507(11) . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A C11A 1.500(11) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A C6A 1.514(10) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A C6A 1.494(10) . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C1A C2A 1.387(10) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.376(10) . ?
C3A C4A 1.434(11) . ?
C4A C5A 1.396(11) . ?
C4A H4A 0.9500 . ?
C5A H5A 0.9500 . ?
C6A H6A 1.0000 . ?
C7A C11A 1.402(11) . ?
C7A C8A 1.423(11) . ?
C7A C12A 1.502(11) . ?
C8A C9A 1.436(11) . ?
C8A C13A 1.486(11) . ?
C9A C10A 1.385(11) . ?
C9A C14A 1.473(11) . ?
C10A C11A 1.455(12) . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?

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
C3 Ir1 N1 77.3(3) . . ?
C3 Ir1 C10 113.3(4) . . ?
N1 Ir1 C10 168.2(3) . . ?
C3 Ir1 C7 114.3(3) . . ?
N1 Ir1 C7 107.7(3) . . ?
C10 Ir1 C7 64.0(3) . . ?
C3 Ir1 C11 96.2(3) . . ?
N1 Ir1 C11 138.8(3) . . ?
C10 Ir1 C11 38.6(3) . . ?
C7 Ir1 C11 38.0(3) . . ?
C3 Ir1 C9 150.6(3) . . ?
N1 Ir1 C9 132.1(3) . . ?
C10 Ir1 C9 37.6(3) . . ?
C7 Ir1 C9 62.7(3) . . ?
C11 Ir1 C9 63.0(3) . . ?
C3 Ir1 C8 152.1(3) . . ?
N1 Ir1 C8 105.8(3) . . ?
C10 Ir1 C8 62.5(3) . . ?
C7 Ir1 C8 37.8(3) . . ?
C11 Ir1 C8 62.8(3) . . ?
C9 Ir1 C8 36.4(3) . . ?
C3 Ir1 Cl1 90.7(2) . . ?
N1 Ir1 Cl1 86.14(17) . . ?
C10 Ir1 Cl1 98.4(2) . . ?
C7 Ir1 Cl1 153.2(2) . . ?
C11 Ir1 Cl1 135.0(3) . . ?
C9 Ir1 Cl1 90.9(2) . . ?
C8 Ir1 Cl1 117.1(2) . . ?
C1 N1 C6 119.2(7) . . ?
C1 N1 Ir1 116.2(5) . . ?
C6 N1 Ir1 124.0(5) . . ?
C5 N2 C2 107.3(7) . . ?
C5 N2 C17 126.5(8) . . ?
C2 N2 C17 126.1(7) . . ?
N1 C1 C2 115.8(7) . . ?
N1 C1 H1 122.1 . . ?
C2 C1 H1 122.1 . . ?
N2 C2 C3 110.0(8) . . ?
N2 C2 C1 133.1(8) . . ?
C3 C2 C1 116.7(8) . . ?
C4 C3 C2 105.4(8) . . ?
C4 C3 Ir1 141.0(7) . . ?
C2 C3 Ir1 113.6(6) . . ?
C3 C4 C5 107.9(8) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
N2 C5 C4 109.4(8) . . ?
N2 C5 H5 125.3 . . ?
C4 C5 H5 125.3 . . ?
N1 C6 C19 112.6(7) . . ?
N1 C6 C18 110.2(7) . . ?
C19 C6 C18 112.5(7) . . ?
N1 C6 H6 107.1 . . ?
C19 C6 H6 107.1 . . ?
C18 C6 H6 107.1 . . ?
C11 C7 C8 108.8(8) . . ?
C11 C7 C12 125.4(9) . . ?
C8 C7 C12 124.2(9) . . ?
C11 C7 Ir1 71.3(5) . . ?
C8 C7 Ir1 75.9(5) . . ?
C12 C7 Ir1 130.4(6) . . ?
C9 C8 C7 106.7(8) . . ?
C9 C8 C13 127.7(9) . . ?
C7 C8 C13 125.5(8) . . ?
C9 C8 Ir1 70.6(5) . . ?
C7 C8 Ir1 66.3(5) . . ?
C13 C8 Ir1 129.6(6) . . ?
C8 C9 C10 108.5(8) . . ?
C8 C9 C14 127.3(9) . . ?
C10 C9 C14 124.2(8) . . ?
C8 C9 Ir1 73.0(5) . . ?
C10 C9 Ir1 67.3(5) . . ?
C14 C9 Ir1 126.9(6) . . ?
C9 C10 C11 108.3(9) . . ?
C9 C10 C15 124.9(8) . . ?
C11 C10 C15 126.6(10) . . ?
C9 C10 Ir1 75.2(5) . . ?
C11 C10 Ir1 71.3(5) . . ?
C15 C10 Ir1 123.6(6) . . ?
C7 C11 C10 107.3(8) . . ?
C7 C11 C16 127.3(9) . . ?
C10 C11 C16 125.3(10) . . ?
C7 C11 Ir1 70.7(5) . . ?
C10 C11 Ir1 70.1(5) . . ?
C16 C11 Ir1 123.5(6) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C6 C18 H18A 109.5 . . ?
C6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C6 C19 H19A 109.5 . . ?
C6 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C6 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C3A Ir1A N1A 76.5(3) . . ?
C3A Ir1A C10A 101.2(3) . . ?
N1A Ir1A C10A 158.2(3) . . ?
C3A Ir1A C11A 99.5(3) . . ?
N1A Ir1A C11A 118.8(3) . . ?
C10A Ir1A C11A 39.6(3) . . ?
C3A Ir1A C9A 132.8(3) . . ?
N1A Ir1A C9A 150.7(3) . . ?
C10A Ir1A C9A 37.3(3) . . ?
C11A Ir1A C9A 63.9(3) . . ?
C3A Ir1A C7A 129.8(3) . . ?
N1A Ir1A C7A 100.4(3) . . ?
C10A Ir1A C7A 64.0(3) . . ?
C11A Ir1A C7A 37.7(3) . . ?
C9A Ir1A C7A 63.1(3) . . ?
C3A Ir1A C8A 162.4(3) . . ?
N1A Ir1A C8A 114.4(3) . . ?
C10A Ir1A C8A 63.3(3) . . ?
C11A Ir1A C8A 63.3(3) . . ?
C9A Ir1A C8A 37.9(3) . . ?
C7A Ir1A C8A 37.5(3) . . ?
C3A Ir1A Cl1A 93.5(2) . . ?
N1A Ir1A Cl1A 86.24(17) . . ?
C10A Ir1A Cl1A 115.6(3) . . ?
C11A Ir1A Cl1A 153.8(2) . . ?
C9A Ir1A Cl1A 90.6(2) . . ?
C7A Ir1A Cl1A 136.6(2) . . ?
C8A Ir1A Cl1A 100.8(2) . . ?
C1A N1A C6A 118.3(7) . . ?
C1A N1A Ir1A 116.7(5) . . ?
C6A N1A Ir1A 123.8(5) . . ?
C5A N2A C2A 107.8(7) . . ?
C5A N2A C17A 125.2(8) . . ?
C2A N2A C17A 126.8(7) . . ?
C10A C15A H15D 109.5 . . ?
C10A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C10A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C11A C16A H16D 109.5 . . ?
C11A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C11A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
N2A C17A H17D 109.5 . . ?
N2A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
N2A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C6A C18A H18D 109.5 . . ?
C6A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C6A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C6A C19A H19D 109.5 . . ?
C6A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C6A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
N1A C1A C2A 114.7(7) . . ?
N1A C1A H1A 122.7 . . ?
C2A C1A H1A 122.7 . . ?
C3A C2A N2A 110.4(7) . . ?
C3A C2A C1A 116.9(7) . . ?
N2A C2A C1A 132.5(8) . . ?
C2A C3A C4A 105.4(7) . . ?
C2A C3A Ir1A 114.6(6) . . ?
C4A C3A Ir1A 139.9(7) . . ?
C5A C4A C3A 107.0(8) . . ?
C5A C4A H4A 126.5 . . ?
C3A C4A H4A 126.5 . . ?
N2A C5A C4A 109.5(8) . . ?
N2A C5A H5A 125.3 . . ?
C4A C5A H5A 125.3 . . ?
C19A C6A N1A 112.6(7) . . ?
C19A C6A C18A 111.3(7) . . ?
N1A C6A C18A 112.4(7) . . ?
C19A C6A H6A 106.7 . . ?
N1A C6A H6A 106.7 . . ?
C18A C6A H6A 106.7 . . ?
C11A C7A C8A 109.3(8) . . ?
C11A C7A C12A 125.6(8) . . ?
C8A C7A C12A 124.9(8) . . ?
C11A C7A Ir1A 69.5(5) . . ?
C8A C7A Ir1A 73.0(5) . . ?
C12A C7A Ir1A 127.2(6) . . ?
C7A C8A C9A 106.5(7) . . ?
C7A C8A C13A 127.9(8) . . ?
C9A C8A C13A 125.6(8) . . ?
C7A C8A Ir1A 69.5(4) . . ?
C9A C8A Ir1A 69.0(4) . . ?
C13A C8A Ir1A 129.0(6) . . ?
C10A C9A C8A 109.3(7) . . ?
C10A C9A C14A 125.9(8) . . ?
C8A C9A C14A 124.7(8) . . ?
C10A C9A Ir1A 69.9(4) . . ?
C8A C9A Ir1A 73.1(4) . . ?
C14A C9A Ir1A 125.8(6) . . ?
C9A C10A C11A 107.7(8) . . ?
C9A C10A C15A 127.8(8) . . ?
C11A C10A C15A 124.0(9) . . ?
C9A C10A Ir1A 72.8(5) . . ?
C11A C10A Ir1A 70.3(4) . . ?
C15A C10A Ir1A 128.4(6) . . ?
C7A C11A C10A 107.1(8) . . ?
C7A C11A C16A 127.7(9) . . ?
C10A C11A C16A 124.7(9) . . ?
C7A C11A Ir1A 72.8(5) . . ?
C10A C11A Ir1A 70.1(5) . . ?
C16A C11A Ir1A 128.5(6) . . ?
C7A C12A H12D 109.5 . . ?
C7A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C7A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C8A C13A H13D 109.5 . . ?
C8A C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C8A C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C9A C14A H14D 109.5 . . ?
C9A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C9A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 Ir1 N1 C1 0.7(6) . . . . ?
C10 Ir1 N1 C1 -154.7(13) . . . . ?
C7 Ir1 N1 C1 -111.1(6) . . . . ?
C11 Ir1 N1 C1 -84.2(7) . . . . ?
C9 Ir1 N1 C1 -180.0(5) . . . . ?
C8 Ir1 N1 C1 -150.6(6) . . . . ?
Cl1 Ir1 N1 C1 92.3(5) . . . . ?
C3 Ir1 N1 C6 -169.9(6) . . . . ?
C10 Ir1 N1 C6 34.7(17) . . . . ?
C7 Ir1 N1 C6 78.3(6) . . . . ?
C11 Ir1 N1 C6 105.2(7) . . . . ?
C9 Ir1 N1 C6 9.5(7) . . . . ?
C8 Ir1 N1 C6 38.8(6) . . . . ?
Cl1 Ir1 N1 C6 -78.3(6) . . . . ?
C6 N1 C1 C2 173.7(6) . . . . ?
Ir1 N1 C1 C2 2.6(9) . . . . ?
C5 N2 C2 C3 -0.7(9) . . . . ?
C17 N2 C2 C3 177.8(8) . . . . ?
C5 N2 C2 C1 174.2(8) . . . . ?
C17 N2 C2 C1 -7.3(14) . . . . ?
N1 C1 C2 N2 179.2(8) . . . . ?
N1 C1 C2 C3 -6.2(10) . . . . ?
N2 C2 C3 C4 1.0(9) . . . . ?
C1 C2 C3 C4 -174.8(7) . . . . ?
N2 C2 C3 Ir1 -177.6(5) . . . . ?
C1 C2 C3 Ir1 6.6(9) . . . . ?
N1 Ir1 C3 C4 178.2(10) . . . . ?
C10 Ir1 C3 C4 -7.1(11) . . . . ?
C7 Ir1 C3 C4 -77.9(10) . . . . ?
C11 Ir1 C3 C4 -43.1(10) . . . . ?
C9 Ir1 C3 C4 -0.7(14) . . . . ?
C8 Ir1 C3 C4 -81.9(12) . . . . ?
Cl1 Ir1 C3 C4 92.4(10) . . . . ?
N1 Ir1 C3 C2 -3.9(6) . . . . ?
C10 Ir1 C3 C2 170.8(6) . . . . ?
C7 Ir1 C3 C2 100.0(6) . . . . ?
C11 Ir1 C3 C2 134.8(6) . . . . ?
C9 Ir1 C3 C2 177.2(5) . . . . ?
C8 Ir1 C3 C2 96.0(8) . . . . ?
Cl1 Ir1 C3 C2 -89.7(6) . . . . ?
C2 C3 C4 C5 -1.0(9) . . . . ?
Ir1 C3 C4 C5 177.0(7) . . . . ?
C2 N2 C5 C4 0.1(10) . . . . ?
C17 N2 C5 C4 -178.4(8) . . . . ?
C3 C4 C5 N2 0.6(10) . . . . ?
C1 N1 C6 C19 -57.5(10) . . . . ?
Ir1 N1 C6 C19 112.8(7) . . . . ?
C1 N1 C6 C18 69.0(9) . . . . ?
Ir1 N1 C6 C18 -120.7(6) . . . . ?
C3 Ir1 C7 C11 67.2(6) . . . . ?
N1 Ir1 C7 C11 151.0(5) . . . . ?
C10 Ir1 C7 C11 -38.0(5) . . . . ?
C9 Ir1 C7 C11 -80.2(6) . . . . ?
C8 Ir1 C7 C11 -115.9(7) . . . . ?
Cl1 Ir1 C7 C11 -90.7(8) . . . . ?
C3 Ir1 C7 C8 -176.9(5) . . . . ?
N1 Ir1 C7 C8 -93.2(5) . . . . ?
C10 Ir1 C7 C8 77.8(6) . . . . ?
C11 Ir1 C7 C8 115.9(7) . . . . ?
C9 Ir1 C7 C8 35.7(5) . . . . ?
Cl1 Ir1 C7 C8 25.2(9) . . . . ?
C3 Ir1 C7 C12 -53.8(10) . . . . ?
N1 Ir1 C7 C12 30.0(10) . . . . ?
C10 Ir1 C7 C12 -159.0(10) . . . . ?
C11 Ir1 C7 C12 -121.0(11) . . . . ?
C9 Ir1 C7 C12 158.8(10) . . . . ?
C8 Ir1 C7 C12 123.1(12) . . . . ?
Cl1 Ir1 C7 C12 148.3(7) . . . . ?
C11 C7 C8 C9 4.9(9) . . . . ?
C12 C7 C8 C9 171.2(8) . . . . ?
Ir1 C7 C8 C9 -59.3(6) . . . . ?
C11 C7 C8 C13 -172.9(8) . . . . ?
C12 C7 C8 C13 -6.6(13) . . . . ?
Ir1 C7 C8 C13 122.9(8) . . . . ?
C11 C7 C8 Ir1 64.2(6) . . . . ?
C12 C7 C8 Ir1 -129.5(8) . . . . ?
C3 Ir1 C8 C9 125.1(7) . . . . ?
N1 Ir1 C8 C9 -142.2(5) . . . . ?
C10 Ir1 C8 C9 36.9(5) . . . . ?
C7 Ir1 C8 C9 119.2(8) . . . . ?
C11 Ir1 C8 C9 80.6(6) . . . . ?
Cl1 Ir1 C8 C9 -48.4(6) . . . . ?
C3 Ir1 C8 C7 5.9(10) . . . . ?
N1 Ir1 C8 C7 98.6(5) . . . . ?
C10 Ir1 C8 C7 -82.3(6) . . . . ?
C11 Ir1 C8 C7 -38.6(5) . . . . ?
C9 Ir1 C8 C7 -119.2(8) . . . . ?
Cl1 Ir1 C8 C7 -167.6(4) . . . . ?
C3 Ir1 C8 C13 -111.5(9) . . . . ?
N1 Ir1 C8 C13 -18.8(9) . . . . ?
C10 Ir1 C8 C13 160.3(9) . . . . ?
C7 Ir1 C8 C13 -117.4(11) . . . . ?
C11 Ir1 C8 C13 -156.0(10) . . . . ?
C9 Ir1 C8 C13 123.4(11) . . . . ?
Cl1 Ir1 C8 C13 75.0(8) . . . . ?
C7 C8 C9 C10 -1.5(9) . . . . ?
C13 C8 C9 C10 176.2(8) . . . . ?
Ir1 C8 C9 C10 -58.1(6) . . . . ?
C7 C8 C9 C14 -179.6(8) . . . . ?
C13 C8 C9 C14 -1.9(14) . . . . ?
Ir1 C8 C9 C14 123.8(8) . . . . ?
C7 C8 C9 Ir1 56.6(5) . . . . ?
C13 C8 C9 Ir1 -125.7(9) . . . . ?
C3 Ir1 C9 C8 -128.7(7) . . . . ?
N1 Ir1 C9 C8 52.6(6) . . . . ?
C10 Ir1 C9 C8 -119.2(8) . . . . ?
C7 Ir1 C9 C8 -37.0(5) . . . . ?
C11 Ir1 C9 C8 -80.0(6) . . . . ?
Cl1 Ir1 C9 C8 138.2(5) . . . . ?
C3 Ir1 C9 C10 -9.5(9) . . . . ?
N1 Ir1 C9 C10 171.8(5) . . . . ?
C7 Ir1 C9 C10 82.1(6) . . . . ?
C11 Ir1 C9 C10 39.2(5) . . . . ?
C8 Ir1 C9 C10 119.2(8) . . . . ?
Cl1 Ir1 C9 C10 -102.6(5) . . . . ?
C3 Ir1 C9 C14 107.1(9) . . . . ?
N1 Ir1 C9 C14 -71.6(9) . . . . ?
C10 Ir1 C9 C14 116.6(10) . . . . ?
C7 Ir1 C9 C14 -161.3(10) . . . . ?
C11 Ir1 C9 C14 155.8(10) . . . . ?
C8 Ir1 C9 C14 -124.2(11) . . . . ?
Cl1 Ir1 C9 C14 14.0(8) . . . . ?
C8 C9 C10 C11 -2.4(10) . . . . ?
C14 C9 C10 C11 175.8(7) . . . . ?
Ir1 C9 C10 C11 -64.0(6) . . . . ?
C8 C9 C10 C15 -177.4(7) . . . . ?
C14 C9 C10 C15 0.8(13) . . . . ?
Ir1 C9 C10 C15 121.0(8) . . . . ?
C8 C9 C10 Ir1 61.7(6) . . . . ?
C14 C9 C10 Ir1 -120.2(8) . . . . ?
C3 Ir1 C10 C9 174.9(5) . . . . ?
N1 Ir1 C10 C9 -31.3(17) . . . . ?
C7 Ir1 C10 C9 -78.3(5) . . . . ?
C11 Ir1 C10 C9 -115.7(8) . . . . ?
C8 Ir1 C10 C9 -35.7(5) . . . . ?
Cl1 Ir1 C10 C9 80.5(5) . . . . ?
C3 Ir1 C10 C11 -69.4(6) . . . . ?
N1 Ir1 C10 C11 84.4(16) . . . . ?
C7 Ir1 C10 C11 37.4(5) . . . . ?
C9 Ir1 C10 C11 115.7(8) . . . . ?
C8 Ir1 C10 C11 79.9(6) . . . . ?
Cl1 Ir1 C10 C11 -163.8(5) . . . . ?
C3 Ir1 C10 C15 52.6(9) . . . . ?
N1 Ir1 C10 C15 -153.7(11) . . . . ?
C7 Ir1 C10 C15 159.4(9) . . . . ?
C11 Ir1 C10 C15 122.0(11) . . . . ?
C9 Ir1 C10 C15 -122.4(10) . . . . ?
C8 Ir1 C10 C15 -158.1(9) . . . . ?
Cl1 Ir1 C10 C15 -41.8(8) . . . . ?
C8 C7 C11 C10 -6.4(9) . . . . ?
C12 C7 C11 C10 -172.4(7) . . . . ?
Ir1 C7 C11 C10 60.9(6) . . . . ?
C8 C7 C11 C16 174.9(8) . . . . ?
C12 C7 C11 C16 8.8(14) . . . . ?
Ir1 C7 C11 C16 -117.9(9) . . . . ?
C8 C7 C11 Ir1 -67.2(6) . . . . ?
C12 C7 C11 Ir1 126.7(8) . . . . ?
C9 C10 C11 C7 5.4(9) . . . . ?
C15 C10 C11 C7 -179.7(8) . . . . ?
Ir1 C10 C11 C7 -61.2(6) . . . . ?
C9 C10 C11 C16 -175.8(8) . . . . ?
C15 C10 C11 C16 -0.9(14) . . . . ?
Ir1 C10 C11 C16 117.6(8) . . . . ?
C9 C10 C11 Ir1 66.6(6) . . . . ?
C15 C10 C11 Ir1 -118.5(8) . . . . ?
C3 Ir1 C11 C7 -122.3(5) . . . . ?
N1 Ir1 C11 C7 -44.5(7) . . . . ?
C10 Ir1 C11 C7 117.5(8) . . . . ?
C9 Ir1 C11 C7 79.4(5) . . . . ?
C8 Ir1 C11 C7 38.4(5) . . . . ?
Cl1 Ir1 C11 C7 140.4(4) . . . . ?
C3 Ir1 C11 C10 120.1(6) . . . . ?
N1 Ir1 C11 C10 -162.1(5) . . . . ?
C7 Ir1 C11 C10 -117.5(8) . . . . ?
C9 Ir1 C11 C10 -38.1(5) . . . . ?
C8 Ir1 C11 C10 -79.2(6) . . . . ?
Cl1 Ir1 C11 C10 22.9(7) . . . . ?
C3 Ir1 C11 C16 0.2(9) . . . . ?
N1 Ir1 C11 C16 78.1(10) . . . . ?
C10 Ir1 C11 C16 -119.9(11) . . . . ?
C7 Ir1 C11 C16 122.6(11) . . . . ?
C9 Ir1 C11 C16 -158.0(10) . . . . ?
C8 Ir1 C11 C16 161.0(10) . . . . ?
Cl1 Ir1 C11 C16 -97.0(8) . . . . ?
C3A Ir1A N1A C1A 0.2(6) . . . . ?
C10A Ir1A N1A C1A -86.4(9) . . . . ?
C11A Ir1A N1A C1A -93.4(6) . . . . ?
C9A Ir1A N1A C1A 179.2(6) . . . . ?
C7A Ir1A N1A C1A -128.6(6) . . . . ?
C8A Ir1A N1A C1A -165.1(5) . . . . ?
Cl1A Ir1A N1A C1A 94.7(5) . . . . ?
C3A Ir1A N1A C6A -167.2(6) . . . . ?
C10A Ir1A N1A C6A 106.2(9) . . . . ?
C11A Ir1A N1A C6A 99.2(6) . . . . ?
C9A Ir1A N1A C6A 11.8(9) . . . . ?
C7A Ir1A N1A C6A 64.1(6) . . . . ?
C8A Ir1A N1A C6A 27.5(6) . . . . ?
Cl1A Ir1A N1A C6A -72.7(5) . . . . ?
C6A N1A C1A C2A 172.3(6) . . . . ?
Ir1A N1A C1A C2A 4.2(9) . . . . ?
C5A N2A C2A C3A -0.4(9) . . . . ?
C17A N2A C2A C3A 174.2(7) . . . . ?
C5A N2A C2A C1A 174.8(8) . . . . ?
C17A N2A C2A C1A -10.5(14) . . . . ?
N1A C1A C2A C3A -8.3(11) . . . . ?
N1A C1A C2A N2A 176.7(8) . . . . ?
N2A C2A C3A C4A 1.0(9) . . . . ?
C1A C2A C3A C4A -175.1(7) . . . . ?
N2A C2A C3A Ir1A -175.5(5) . . . . ?
C1A C2A C3A Ir1A 8.4(9) . . . . ?
N1A Ir1A C3A C2A -4.5(6) . . . . ?
C10A Ir1A C3A C2A 153.2(6) . . . . ?
C11A Ir1A C3A C2A 113.0(6) . . . . ?
C9A Ir1A C3A C2A 176.1(5) . . . . ?
C7A Ir1A C3A C2A 87.8(7) . . . . ?
C8A Ir1A C3A C2A 125.7(10) . . . . ?
Cl1A Ir1A C3A C2A -89.8(6) . . . . ?
N1A Ir1A C3A C4A -179.3(10) . . . . ?
C10A Ir1A C3A C4A -21.5(11) . . . . ?
C11A Ir1A C3A C4A -61.8(10) . . . . ?
C9A Ir1A C3A C4A 1.4(12) . . . . ?
C7A Ir1A C3A C4A -86.9(11) . . . . ?
C8A Ir1A C3A C4A -49.0(17) . . . . ?
Cl1A Ir1A C3A C4A 95.4(10) . . . . ?
C2A C3A C4A C5A -1.2(10) . . . . ?
Ir1A C3A C4A C5A 173.9(7) . . . . ?
C2A N2A C5A C4A -0.3(10) . . . . ?
C17A N2A C5A C4A -175.1(8) . . . . ?
C3A C4A C5A N2A 0.9(10) . . . . ?
C1A N1A C6A C19A 59.1(10) . . . . ?
Ir1A N1A C6A C19A -133.7(6) . . . . ?
C1A N1A C6A C18A -67.6(9) . . . . ?
Ir1A N1A C6A C18A 99.6(7) . . . . ?
C3A Ir1A C7A C11A 43.3(7) . . . . ?
N1A Ir1A C7A C11A 124.3(5) . . . . ?
C10A Ir1A C7A C11A -39.5(5) . . . . ?
C9A Ir1A C7A C11A -81.4(5) . . . . ?
C8A Ir1A C7A C11A -118.9(7) . . . . ?
Cl1A Ir1A C7A C11A -140.1(4) . . . . ?
C3A Ir1A C7A C8A 162.2(5) . . . . ?
N1A Ir1A C7A C8A -116.8(5) . . . . ?
C10A Ir1A C7A C8A 79.3(5) . . . . ?
C11A Ir1A C7A C8A 118.9(7) . . . . ?
C9A Ir1A C7A C8A 37.5(5) . . . . ?
Cl1A Ir1A C7A C8A -21.3(7) . . . . ?
C3A Ir1A C7A C12A -76.5(9) . . . . ?
N1A Ir1A C7A C12A 4.5(8) . . . . ?
C10A Ir1A C7A C12A -159.3(9) . . . . ?
C11A Ir1A C7A C12A -119.8(10) . . . . ?
C9A Ir1A C7A C12A 158.8(9) . . . . ?
C8A Ir1A C7A C12A 121.4(10) . . . . ?
Cl1A Ir1A C7A C12A 100.1(8) . . . . ?
C11A C7A C8A C9A 1.0(9) . . . . ?
C12A C7A C8A C9A 176.7(7) . . . . ?
Ir1A C7A C8A C9A -59.4(5) . . . . ?
C11A C7A C8A C13A -175.5(8) . . . . ?
C12A C7A C8A C13A 0.2(13) . . . . ?
Ir1A C7A C8A C13A 124.1(8) . . . . ?
C11A C7A C8A Ir1A 60.4(6) . . . . ?
C12A C7A C8A Ir1A -123.9(8) . . . . ?
C3A Ir1A C8A C7A -50.9(13) . . . . ?
N1A Ir1A C8A C7A 74.5(5) . . . . ?
C10A Ir1A C8A C7A -81.4(6) . . . . ?
C11A Ir1A C8A C7A -36.8(5) . . . . ?
C9A Ir1A C8A C7A -117.9(7) . . . . ?
Cl1A Ir1A C8A C7A 165.3(5) . . . . ?
C3A Ir1A C8A C9A 66.9(12) . . . . ?
N1A Ir1A C8A C9A -167.6(4) . . . . ?
C10A Ir1A C8A C9A 36.5(5) . . . . ?
C11A Ir1A C8A C9A 81.1(5) . . . . ?
C7A Ir1A C8A C9A 117.9(7) . . . . ?
Cl1A Ir1A C8A C9A -76.8(5) . . . . ?
C3A Ir1A C8A C13A -173.7(9) . . . . ?
N1A Ir1A C8A C13A -48.2(8) . . . . ?
C10A Ir1A C8A C13A 155.9(9) . . . . ?
C11A Ir1A C8A C13A -159.5(9) . . . . ?
C9A Ir1A C8A C13A 119.4(10) . . . . ?
C7A Ir1A C8A C13A -122.7(10) . . . . ?
Cl1A Ir1A C8A C13A 42.6(8) . . . . ?
C7A C8A C9A C10A -1.1(9) . . . . ?
C13A C8A C9A C10A 175.5(8) . . . . ?
Ir1A C8A C9A C10A -60.8(6) . . . . ?
C7A C8A C9A C14A -178.0(7) . . . . ?
C13A C8A C9A C14A -1.4(13) . . . . ?
Ir1A C8A C9A C14A 122.3(8) . . . . ?
C7A C8A C9A Ir1A 59.7(5) . . . . ?
C13A C8A C9A Ir1A -123.7(8) . . . . ?
C3A Ir1A C9A C10A -39.0(7) . . . . ?
N1A Ir1A C9A C10A 142.3(6) . . . . ?
C11A Ir1A C9A C10A 39.3(5) . . . . ?
C7A Ir1A C9A C10A 81.6(6) . . . . ?
C8A Ir1A C9A C10A 118.7(7) . . . . ?
Cl1A Ir1A C9A C10A -134.3(5) . . . . ?
C3A Ir1A C9A C8A -157.7(5) . . . . ?
N1A Ir1A C9A C8A 23.6(8) . . . . ?
C10A Ir1A C9A C8A -118.7(7) . . . . ?
C11A Ir1A C9A C8A -79.3(5) . . . . ?
C7A Ir1A C9A C8A -37.0(5) . . . . ?
Cl1A Ir1A C9A C8A 107.0(5) . . . . ?
C3A Ir1A C9A C14A 81.3(8) . . . . ?
N1A Ir1A C9A C14A -97.4(9) . . . . ?
C10A Ir1A C9A C14A 120.3(10) . . . . ?
C11A Ir1A C9A C14A 159.7(9) . . . . ?
C7A Ir1A C9A C14A -158.0(9) . . . . ?
C8A Ir1A C9A C14A -121.0(10) . . . . ?
Cl1A Ir1A C9A C14A -14.0(7) . . . . ?
C8A C9A C10A C11A 0.8(9) . . . . ?
C14A C9A C10A C11A 177.7(8) . . . . ?
Ir1A C9A C10A C11A -62.1(5) . . . . ?
C8A C9A C10A C15A -171.5(8) . . . . ?
C14A C9A C10A C15A 5.4(14) . . . . ?
Ir1A C9A C10A C15A 125.7(9) . . . . ?
C8A C9A C10A Ir1A 62.8(6) . . . . ?
C14A C9A C10A Ir1A -120.3(8) . . . . ?
C3A Ir1A C10A C9A 151.9(5) . . . . ?
N1A Ir1A C10A C9A -126.4(8) . . . . ?
C11A Ir1A C10A C9A -116.7(7) . . . . ?
C7A Ir1A C10A C9A -79.1(5) . . . . ?
C8A Ir1A C10A C9A -37.1(5) . . . . ?
Cl1A Ir1A C10A C9A 52.5(5) . . . . ?
C3A Ir1A C10A C11A -91.4(5) . . . . ?
N1A Ir1A C10A C11A -9.7(11) . . . . ?
C9A Ir1A C10A C11A 116.7(7) . . . . ?
C7A Ir1A C10A C11A 37.6(5) . . . . ?
C8A Ir1A C10A C11A 79.6(5) . . . . ?
Cl1A Ir1A C10A C11A 169.2(4) . . . . ?
C3A Ir1A C10A C15A 26.9(9) . . . . ?
N1A Ir1A C10A C15A 108.6(10) . . . . ?
C11A Ir1A C10A C15A 118.3(11) . . . . ?
C9A Ir1A C10A C15A -125.0(11) . . . . ?
C7A Ir1A C10A C15A 155.9(10) . . . . ?
C8A Ir1A C10A C15A -162.1(10) . . . . ?
Cl1A Ir1A C10A C15A -72.5(9) . . . . ?
C8A C7A C11A C10A -0.6(9) . . . . ?
C12A C7A C11A C10A -176.2(7) . . . . ?
Ir1A C7A C11A C10A 62.0(5) . . . . ?
C8A C7A C11A C16A 171.7(8) . . . . ?
C12A C7A C11A C16A -4.0(14) . . . . ?
Ir1A C7A C11A C16A -125.7(9) . . . . ?
C8A C7A C11A Ir1A -62.6(6) . . . . ?
C12A C7A C11A Ir1A 121.7(8) . . . . ?
C9A C10A C11A C7A -0.1(9) . . . . ?
C15A C10A C11A C7A 172.5(7) . . . . ?
Ir1A C10A C11A C7A -63.8(6) . . . . ?
C9A C10A C11A C16A -172.7(8) . . . . ?
C15A C10A C11A C16A -0.1(13) . . . . ?
Ir1A C10A C11A C16A 123.6(8) . . . . ?
C9A C10A C11A Ir1A 63.7(6) . . . . ?
C15A C10A C11A Ir1A -123.7(8) . . . . ?
C3A Ir1A C11A C7A -147.7(5) . . . . ?
N1A Ir1A C11A C7A -67.9(6) . . . . ?
C10A Ir1A C11A C7A 116.1(7) . . . . ?
C9A Ir1A C11A C7A 79.1(5) . . . . ?
C8A Ir1A C11A C7A 36.6(5) . . . . ?
Cl1A Ir1A C11A C7A 93.6(7) . . . . ?
C3A Ir1A C11A C10A 96.1(5) . . . . ?
N1A Ir1A C11A C10A 175.9(5) . . . . ?
C9A Ir1A C11A C10A -37.1(5) . . . . ?
C7A Ir1A C11A C10A -116.1(7) . . . . ?
C8A Ir1A C11A C10A -79.6(5) . . . . ?
Cl1A Ir1A C11A C10A -22.6(9) . . . . ?
C3A Ir1A C11A C16A -22.9(10) . . . . ?
N1A Ir1A C11A C16A 56.9(10) . . . . ?
C10A Ir1A C11A C16A -119.0(11) . . . . ?
C9A Ir1A C11A C16A -156.1(10) . . . . ?
C7A Ir1A C11A C16A 124.8(11) . . . . ?
C8A Ir1A C11A C16A 161.4(10) . . . . ?
Cl1A Ir1A C11A C16A -141.6(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.478
_refine_diff_density_min         -1.561
_refine_diff_density_rms         0.206
_database_code_depnum_ccdc_archive 'CCDC 980293'
#######################################################################
#
#                 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_12106

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H25 Cl Ir N S'
_chemical_formula_sum            'C18 H25 Cl Ir N S'
_chemical_formula_weight         515.10

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'
S S 0.1246 0.1234 '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                   7.6461(17)
_cell_length_b                   8.621(2)
_cell_length_c                   27.688(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.184(4)
_cell_angle_gamma                90.00
_cell_volume                     1823.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    837
_cell_measurement_theta_min      2.475
_cell_measurement_theta_max      26.016

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_absorpt_coefficient_mu    7.578
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_process_details   
;
absorption correction based on 7824 reflections(SADABS);Rint 0.1479 before
correction and 0.0398 after.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14965
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         27.00
_reflns_number_total             3936
_reflns_number_gt                3346
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0184P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3936
_refine_ls_number_parameters     206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0598
_refine_ls_wR_factor_gt          0.0571
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.002
_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 0.68132(2) 0.17829(2) 0.889701(6) 0.01696(6) Uani 1 1 d . . .
Cl1 Cl 0.40740(15) 0.06916(15) 0.91122(4) 0.0253(3) Uani 1 1 d . . .
S1 S 0.38590(19) 0.59185(16) 0.83151(5) 0.0318(3) Uani 1 1 d . . .
N1 N 0.5799(5) 0.1692(5) 0.81810(13) 0.0195(9) Uani 1 1 d . . .
C1 C 0.4913(6) 0.2911(6) 0.80353(18) 0.0231(11) Uani 1 1 d . . .
H1 H 0.4355 0.2977 0.7723 0.028 Uiso 1 1 calc R . .
C2 C 0.4848(6) 0.4115(6) 0.83752(17) 0.0228(11) Uani 1 1 d . . .
C3 C 0.5617(6) 0.3872(6) 0.88228(17) 0.0206(10) Uani 1 1 d . . .
C4 C 0.5363(7) 0.5179(6) 0.91265(19) 0.0275(12) Uani 1 1 d . . .
H4 H 0.5767 0.5222 0.9455 0.033 Uiso 1 1 calc R . .
C5 C 0.4483(7) 0.6361(6) 0.88999(19) 0.0321(13) Uani 1 1 d . . .
H5 H 0.4241 0.7325 0.9049 0.038 Uiso 1 1 calc R . .
C6 C 0.8329(6) 0.0160(6) 0.93986(16) 0.0216(11) Uani 1 1 d . . .
C7 C 0.8340(6) 0.1752(6) 0.95635(17) 0.0225(11) Uani 1 1 d . . .
C8 C 0.9230(6) 0.2663(6) 0.92136(17) 0.0219(11) Uani 1 1 d . . .
C9 C 0.9585(6) 0.1667(6) 0.88110(17) 0.0233(11) Uani 1 1 d . . .
C10 C 0.9080(6) 0.0087(6) 0.89389(17) 0.0217(11) Uani 1 1 d . . .
C11 C 0.7584(7) -0.1172(6) 0.96666(18) 0.0262(12) Uani 1 1 d . . .
H11A H 0.7526 -0.2086 0.9456 0.039 Uiso 1 1 calc R . .
H11B H 0.6405 -0.0906 0.9766 0.039 Uiso 1 1 calc R . .
H11C H 0.8333 -0.1397 0.9953 0.039 Uiso 1 1 calc R . .
C12 C 0.7772(7) 0.2276(6) 1.00505(17) 0.0290(12) Uani 1 1 d . . .
H12A H 0.8742 0.2146 1.0289 0.044 Uiso 1 1 calc R . .
H12B H 0.6771 0.1652 1.0146 0.044 Uiso 1 1 calc R . .
H12C H 0.7433 0.3372 1.0034 0.044 Uiso 1 1 calc R . .
C13 C 0.9803(7) 0.4316(6) 0.9261(2) 0.0369(14) Uani 1 1 d . . .
H13A H 0.9084 0.4847 0.9495 0.055 Uiso 1 1 calc R . .
H13B H 0.9665 0.4832 0.8946 0.055 Uiso 1 1 calc R . .
H13C H 1.1034 0.4353 0.9372 0.055 Uiso 1 1 calc R . .
C14 C 1.0548(7) 0.2115(7) 0.83750(19) 0.0334(14) Uani 1 1 d . . .
H14A H 1.0375 0.3223 0.8310 0.050 Uiso 1 1 calc R . .
H14B H 1.0104 0.1512 0.8096 0.050 Uiso 1 1 calc R . .
H14C H 1.1799 0.1905 0.8431 0.050 Uiso 1 1 calc R . .
C15 C 0.9443(7) -0.1320(6) 0.86483(18) 0.0319(13) Uani 1 1 d . . .
H15A H 1.0548 -0.1788 0.8765 0.048 Uiso 1 1 calc R . .
H15B H 0.9530 -0.1030 0.8308 0.048 Uiso 1 1 calc R . .
H15C H 0.8490 -0.2069 0.8681 0.048 Uiso 1 1 calc R . .
C16 C 0.5830(7) 0.0305(6) 0.78694(17) 0.0278(12) Uani 1 1 d . . .
H16 H 0.6540 -0.0505 0.8046 0.033 Uiso 1 1 calc R . .
C17 C 0.6708(8) 0.0634(8) 0.7399(2) 0.0510(19) Uani 1 1 d . . .
H17A H 0.5942 0.1290 0.7194 0.076 Uiso 1 1 calc R . .
H17B H 0.6929 -0.0345 0.7233 0.076 Uiso 1 1 calc R . .
H17C H 0.7819 0.1172 0.7467 0.076 Uiso 1 1 calc R . .
C18 C 0.4002(7) -0.0349(7) 0.77783(18) 0.0335(13) Uani 1 1 d . . .
H18A H 0.3435 -0.0483 0.8087 0.050 Uiso 1 1 calc R . .
H18B H 0.4080 -0.1355 0.7616 0.050 Uiso 1 1 calc R . .
H18C H 0.3312 0.0368 0.7573 0.050 Uiso 1 1 calc R . .


_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 C3 2.027(5) . ?
Ir1 N1 2.102(4) . ?
Ir1 C9 2.144(5) . ?
Ir1 C7 2.146(5) . ?
Ir1 C8 2.153(5) . ?
Ir1 C6 2.259(5) . ?
Ir1 C10 2.267(5) . ?
Ir1 Cl1 2.3920(13) . ?
S1 C5 1.713(5) . ?
S1 C2 1.735(5) . ?
N1 C1 1.306(6) . ?
N1 C16 1.475(6) . ?
C1 C2 1.403(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.368(7) . ?
C3 C4 1.424(7) . ?
C4 C5 1.361(7) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.417(6) . ?
C6 C7 1.446(7) . ?
C6 C11 1.492(7) . ?
C7 C8 1.438(7) . ?
C7 C12 1.502(6) . ?
C8 C9 1.441(7) . ?
C8 C13 1.495(7) . ?
C9 C10 1.463(7) . ?
C9 C14 1.489(7) . ?
C10 C15 1.488(7) . ?
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 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.514(7) . ?
C16 C18 1.519(7) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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
C3 Ir1 N1 77.81(17) . . ?
C3 Ir1 C9 118.3(2) . . ?
N1 Ir1 C9 102.95(17) . . ?
C3 Ir1 C7 109.07(19) . . ?
N1 Ir1 C7 168.36(17) . . ?
C9 Ir1 C7 65.63(19) . . ?
C3 Ir1 C8 96.03(19) . . ?
N1 Ir1 C8 132.61(17) . . ?
C9 Ir1 C8 39.20(18) . . ?
C7 Ir1 C8 39.10(18) . . ?
C3 Ir1 C6 146.23(18) . . ?
N1 Ir1 C6 135.93(17) . . ?
C9 Ir1 C6 63.47(18) . . ?
C7 Ir1 C6 38.22(17) . . ?
C8 Ir1 C6 63.63(18) . . ?
C3 Ir1 C10 156.84(19) . . ?
N1 Ir1 C10 106.14(16) . . ?
C9 Ir1 C10 38.60(18) . . ?
C7 Ir1 C10 63.78(18) . . ?
C8 Ir1 C10 64.14(19) . . ?
C6 Ir1 C10 36.50(16) . . ?
C3 Ir1 Cl1 88.78(14) . . ?
N1 Ir1 Cl1 85.71(11) . . ?
C9 Ir1 Cl1 152.61(14) . . ?
C7 Ir1 Cl1 103.52(14) . . ?
C8 Ir1 Cl1 141.56(13) . . ?
C6 Ir1 Cl1 92.11(13) . . ?
C10 Ir1 Cl1 114.12(13) . . ?
C5 S1 C2 90.3(3) . . ?
C1 N1 C16 119.4(4) . . ?
C1 N1 Ir1 115.4(3) . . ?
C16 N1 Ir1 124.6(3) . . ?
N1 C1 C2 114.8(4) . . ?
N1 C1 H1 122.6 . . ?
C2 C1 H1 122.6 . . ?
C3 C2 C1 118.0(5) . . ?
C3 C2 S1 113.3(4) . . ?
C1 C2 S1 128.7(4) . . ?
C2 C3 C4 110.5(5) . . ?
C2 C3 Ir1 113.9(4) . . ?
C4 C3 Ir1 135.6(4) . . ?
C5 C4 C3 113.4(5) . . ?
C5 C4 H4 123.3 . . ?
C3 C4 H4 123.3 . . ?
C4 C5 S1 112.6(4) . . ?
C4 C5 H5 123.7 . . ?
S1 C5 H5 123.7 . . ?
C10 C6 C7 109.2(4) . . ?
C10 C6 C11 126.0(5) . . ?
C7 C6 C11 124.8(4) . . ?
C10 C6 Ir1 72.0(3) . . ?
C7 C6 Ir1 66.6(3) . . ?
C11 C6 Ir1 125.9(3) . . ?
C8 C7 C6 107.6(4) . . ?
C8 C7 C12 126.9(5) . . ?
C6 C7 C12 124.8(5) . . ?
C8 C7 Ir1 70.7(3) . . ?
C6 C7 Ir1 75.2(3) . . ?
C12 C7 Ir1 127.0(4) . . ?
C7 C8 C9 107.6(4) . . ?
C7 C8 C13 127.3(5) . . ?
C9 C8 C13 124.9(5) . . ?
C7 C8 Ir1 70.2(3) . . ?
C9 C8 Ir1 70.1(3) . . ?
C13 C8 Ir1 128.0(4) . . ?
C8 C9 C10 108.0(4) . . ?
C8 C9 C14 125.9(5) . . ?
C10 C9 C14 125.5(5) . . ?
C8 C9 Ir1 70.7(3) . . ?
C10 C9 Ir1 75.2(3) . . ?
C14 C9 Ir1 126.8(3) . . ?
C6 C10 C9 107.2(4) . . ?
C6 C10 C15 127.7(5) . . ?
C9 C10 C15 124.9(4) . . ?
C6 C10 Ir1 71.5(3) . . ?
C9 C10 Ir1 66.1(2) . . ?
C15 C10 Ir1 131.0(3) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C17 111.6(5) . . ?
N1 C16 C18 111.3(4) . . ?
C17 C16 C18 111.2(4) . . ?
N1 C16 H16 107.5 . . ?
C17 C16 H16 107.5 . . ?
C18 C16 H16 107.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 Ir1 N1 C1 -1.2(3) . . . . ?
C9 Ir1 N1 C1 -117.8(4) . . . . ?
C7 Ir1 N1 C1 -128.6(8) . . . . ?
C8 Ir1 N1 C1 -88.1(4) . . . . ?
C6 Ir1 N1 C1 177.1(3) . . . . ?
C10 Ir1 N1 C1 -157.6(3) . . . . ?
Cl1 Ir1 N1 C1 88.5(3) . . . . ?
C3 Ir1 N1 C16 -172.9(4) . . . . ?
C9 Ir1 N1 C16 70.5(4) . . . . ?
C7 Ir1 N1 C16 59.6(10) . . . . ?
C8 Ir1 N1 C16 100.1(4) . . . . ?
C6 Ir1 N1 C16 5.4(5) . . . . ?
C10 Ir1 N1 C16 30.7(4) . . . . ?
Cl1 Ir1 N1 C16 -83.2(4) . . . . ?
C16 N1 C1 C2 174.9(4) . . . . ?
Ir1 N1 C1 C2 2.7(5) . . . . ?
N1 C1 C2 C3 -3.3(7) . . . . ?
N1 C1 C2 S1 178.3(4) . . . . ?
C5 S1 C2 C3 0.0(4) . . . . ?
C5 S1 C2 C1 178.4(5) . . . . ?
C1 C2 C3 C4 -177.5(4) . . . . ?
S1 C2 C3 C4 1.1(6) . . . . ?
C1 C2 C3 Ir1 2.3(6) . . . . ?
S1 C2 C3 Ir1 -179.1(2) . . . . ?
N1 Ir1 C3 C2 -0.6(4) . . . . ?
C9 Ir1 C3 C2 97.7(4) . . . . ?
C7 Ir1 C3 C2 169.6(4) . . . . ?
C8 Ir1 C3 C2 131.7(4) . . . . ?
C6 Ir1 C3 C2 -178.5(3) . . . . ?
C10 Ir1 C3 C2 102.0(5) . . . . ?
Cl1 Ir1 C3 C2 -86.5(4) . . . . ?
N1 Ir1 C3 C4 179.0(5) . . . . ?
C9 Ir1 C3 C4 -82.7(5) . . . . ?
C7 Ir1 C3 C4 -10.7(6) . . . . ?
C8 Ir1 C3 C4 -48.6(5) . . . . ?
C6 Ir1 C3 C4 1.2(7) . . . . ?
C10 Ir1 C3 C4 -78.4(7) . . . . ?
Cl1 Ir1 C3 C4 93.2(5) . . . . ?
C2 C3 C4 C5 -2.1(6) . . . . ?
Ir1 C3 C4 C5 178.3(4) . . . . ?
C3 C4 C5 S1 2.1(6) . . . . ?
C2 S1 C5 C4 -1.2(5) . . . . ?
C3 Ir1 C6 C10 -139.4(3) . . . . ?
N1 Ir1 C6 C10 43.6(4) . . . . ?
C9 Ir1 C6 C10 -37.5(3) . . . . ?
C7 Ir1 C6 C10 -121.1(4) . . . . ?
C8 Ir1 C6 C10 -81.5(3) . . . . ?
Cl1 Ir1 C6 C10 129.6(3) . . . . ?
C3 Ir1 C6 C7 -18.4(5) . . . . ?
N1 Ir1 C6 C7 164.6(3) . . . . ?
C9 Ir1 C6 C7 83.6(3) . . . . ?
C8 Ir1 C6 C7 39.6(3) . . . . ?
C10 Ir1 C6 C7 121.1(4) . . . . ?
Cl1 Ir1 C6 C7 -109.3(3) . . . . ?
C3 Ir1 C6 C11 98.7(5) . . . . ?
N1 Ir1 C6 C11 -78.3(5) . . . . ?
C9 Ir1 C6 C11 -159.3(5) . . . . ?
C7 Ir1 C6 C11 117.1(5) . . . . ?
C8 Ir1 C6 C11 156.7(5) . . . . ?
C10 Ir1 C6 C11 -121.9(6) . . . . ?
Cl1 Ir1 C6 C11 7.7(4) . . . . ?
C10 C6 C7 C8 -4.1(5) . . . . ?
C11 C6 C7 C8 177.8(4) . . . . ?
Ir1 C6 C7 C8 -63.7(3) . . . . ?
C10 C6 C7 C12 -175.3(4) . . . . ?
C11 C6 C7 C12 6.6(8) . . . . ?
Ir1 C6 C7 C12 125.0(5) . . . . ?
C10 C6 C7 Ir1 59.6(3) . . . . ?
C11 C6 C7 Ir1 -118.5(4) . . . . ?
C3 Ir1 C7 C8 -75.6(3) . . . . ?
N1 Ir1 C7 C8 49.3(10) . . . . ?
C9 Ir1 C7 C8 37.7(3) . . . . ?
C6 Ir1 C7 C8 115.1(4) . . . . ?
C10 Ir1 C7 C8 80.5(3) . . . . ?
Cl1 Ir1 C7 C8 -169.0(3) . . . . ?
C3 Ir1 C7 C6 169.3(3) . . . . ?
N1 Ir1 C7 C6 -65.9(9) . . . . ?
C9 Ir1 C7 C6 -77.5(3) . . . . ?
C8 Ir1 C7 C6 -115.1(4) . . . . ?
C10 Ir1 C7 C6 -34.6(3) . . . . ?
Cl1 Ir1 C7 C6 75.9(3) . . . . ?
C3 Ir1 C7 C12 46.7(5) . . . . ?
N1 Ir1 C7 C12 171.5(7) . . . . ?
C9 Ir1 C7 C12 159.9(5) . . . . ?
C8 Ir1 C7 C12 122.2(6) . . . . ?
C6 Ir1 C7 C12 -122.6(6) . . . . ?
C10 Ir1 C7 C12 -157.2(5) . . . . ?
Cl1 Ir1 C7 C12 -46.8(5) . . . . ?
C6 C7 C8 C9 6.4(5) . . . . ?
C12 C7 C8 C9 177.3(5) . . . . ?
Ir1 C7 C8 C9 -60.3(3) . . . . ?
C6 C7 C8 C13 -170.1(5) . . . . ?
C12 C7 C8 C13 0.9(8) . . . . ?
Ir1 C7 C8 C13 123.2(5) . . . . ?
C6 C7 C8 Ir1 66.7(3) . . . . ?
C12 C7 C8 Ir1 -122.4(5) . . . . ?
C3 Ir1 C8 C7 113.0(3) . . . . ?
N1 Ir1 C8 C7 -168.0(3) . . . . ?
C9 Ir1 C8 C7 -118.3(4) . . . . ?
C6 Ir1 C8 C7 -38.7(3) . . . . ?
C10 Ir1 C8 C7 -79.5(3) . . . . ?
Cl1 Ir1 C8 C7 17.4(4) . . . . ?
C3 Ir1 C8 C9 -128.7(3) . . . . ?
N1 Ir1 C8 C9 -49.7(4) . . . . ?
C7 Ir1 C8 C9 118.3(4) . . . . ?
C6 Ir1 C8 C9 79.6(3) . . . . ?
C10 Ir1 C8 C9 38.8(3) . . . . ?
Cl1 Ir1 C8 C9 135.6(3) . . . . ?
C3 Ir1 C8 C13 -9.4(5) . . . . ?
N1 Ir1 C8 C13 69.6(5) . . . . ?
C9 Ir1 C8 C13 119.3(6) . . . . ?
C7 Ir1 C8 C13 -122.4(6) . . . . ?
C6 Ir1 C8 C13 -161.1(5) . . . . ?
C10 Ir1 C8 C13 158.1(5) . . . . ?
Cl1 Ir1 C8 C13 -105.1(4) . . . . ?
C7 C8 C9 C10 -6.2(5) . . . . ?
C13 C8 C9 C10 170.3(4) . . . . ?
Ir1 C8 C9 C10 -66.6(3) . . . . ?
C7 C8 C9 C14 -177.5(4) . . . . ?
C13 C8 C9 C14 -1.0(8) . . . . ?
Ir1 C8 C9 C14 122.1(5) . . . . ?
C7 C8 C9 Ir1 60.4(3) . . . . ?
C13 C8 C9 Ir1 -123.0(5) . . . . ?
C3 Ir1 C9 C8 61.8(3) . . . . ?
N1 Ir1 C9 C8 144.8(3) . . . . ?
C7 Ir1 C9 C8 -37.6(3) . . . . ?
C6 Ir1 C9 C8 -80.0(3) . . . . ?
C10 Ir1 C9 C8 -115.5(4) . . . . ?
Cl1 Ir1 C9 C8 -109.1(3) . . . . ?
C3 Ir1 C9 C10 177.3(3) . . . . ?
N1 Ir1 C9 C10 -99.7(3) . . . . ?
C7 Ir1 C9 C10 77.9(3) . . . . ?
C8 Ir1 C9 C10 115.5(4) . . . . ?
C6 Ir1 C9 C10 35.4(3) . . . . ?
Cl1 Ir1 C9 C10 6.3(5) . . . . ?
C3 Ir1 C9 C14 -59.1(5) . . . . ?
N1 Ir1 C9 C14 23.9(5) . . . . ?
C7 Ir1 C9 C14 -158.5(5) . . . . ?
C8 Ir1 C9 C14 -120.9(6) . . . . ?
C6 Ir1 C9 C14 159.1(5) . . . . ?
C10 Ir1 C9 C14 123.6(6) . . . . ?
Cl1 Ir1 C9 C14 130.0(4) . . . . ?
C7 C6 C10 C9 0.3(5) . . . . ?
C11 C6 C10 C9 178.3(4) . . . . ?
Ir1 C6 C10 C9 56.6(3) . . . . ?
C7 C6 C10 C15 175.6(5) . . . . ?
C11 C6 C10 C15 -6.3(8) . . . . ?
Ir1 C6 C10 C15 -128.0(5) . . . . ?
C7 C6 C10 Ir1 -56.4(3) . . . . ?
C11 C6 C10 Ir1 121.7(5) . . . . ?
C8 C9 C10 C6 3.7(5) . . . . ?
C14 C9 C10 C6 175.0(4) . . . . ?
Ir1 C9 C10 C6 -60.0(3) . . . . ?
C8 C9 C10 C15 -171.8(4) . . . . ?
C14 C9 C10 C15 -0.5(7) . . . . ?
Ir1 C9 C10 C15 124.5(4) . . . . ?
C8 C9 C10 Ir1 63.7(3) . . . . ?
C14 C9 C10 Ir1 -125.0(5) . . . . ?
C3 Ir1 C10 C6 113.2(5) . . . . ?
N1 Ir1 C10 C6 -150.0(3) . . . . ?
C9 Ir1 C10 C6 119.3(4) . . . . ?
C7 Ir1 C10 C6 36.2(3) . . . . ?
C8 Ir1 C10 C6 79.9(3) . . . . ?
Cl1 Ir1 C10 C6 -57.5(3) . . . . ?
C3 Ir1 C10 C9 -6.1(6) . . . . ?
N1 Ir1 C10 C9 90.7(3) . . . . ?
C7 Ir1 C10 C9 -83.1(3) . . . . ?
C8 Ir1 C10 C9 -39.4(3) . . . . ?
C6 Ir1 C10 C9 -119.3(4) . . . . ?
Cl1 Ir1 C10 C9 -176.8(2) . . . . ?
C3 Ir1 C10 C15 -122.4(6) . . . . ?
N1 Ir1 C10 C15 -25.7(5) . . . . ?
C9 Ir1 C10 C15 -116.4(6) . . . . ?
C7 Ir1 C10 C15 160.6(5) . . . . ?
C8 Ir1 C10 C15 -155.7(5) . . . . ?
C6 Ir1 C10 C15 124.3(6) . . . . ?
Cl1 Ir1 C10 C15 66.8(5) . . . . ?
C1 N1 C16 C17 63.9(6) . . . . ?
Ir1 N1 C16 C17 -124.6(4) . . . . ?
C1 N1 C16 C18 -60.9(6) . . . . ?
Ir1 N1 C16 C18 110.5(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.647
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.185
_database_code_depnum_ccdc_archive 'CCDC 980294'
#######################################################################
#
#                 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_04158a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C23 H27 Cl N S Ir) (C H2 Cl2)'
_chemical_formula_sum            'C24 H29 Cl3 Ir N S'
_chemical_formula_weight         662.09

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'
S S 0.1246 0.1234 '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)/c

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

_cell_length_a                   10.730(2)
_cell_length_b                   14.462(3)
_cell_length_c                   16.791(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.557(3)
_cell_angle_gamma                90.00
_cell_volume                     2521.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1016
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      28.32

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296
_exptl_absorpt_coefficient_mu    5.707
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.292
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_process_details   
;
absorption correction based on 13901 reflections(SADABS);Rint 0.2008 before
correction and 0.0851 after.
;


_exptl_special_details           
; 
 The methyl atoms of the Cp* ring are disordered. 
;

_diffrn_ambient_temperature      150(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 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20722
_diffrn_reflns_av_R_equivalents  0.1584
_diffrn_reflns_av_sigmaI/netI    0.0879
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         27.00
_reflns_number_total             5498
_reflns_number_gt                4688
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0434P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5498
_refine_ls_number_parameters     278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.0995
_refine_ls_wR_factor_gt          0.0971
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.427536(16) 0.787837(11) 0.617935(9) 0.02087(9) Uani 1 1 d . . .
Cl1 Cl 0.50783(12) 0.67161(9) 0.71928(7) 0.0310(3) Uani 1 1 d . . .
N1 N 0.4225(3) 0.8789(3) 0.7154(2) 0.0223(8) Uani 1 1 d . . .
S1 S 0.77916(12) 0.95954(10) 0.72683(8) 0.0348(3) Uani 1 1 d . . .
C1 C 0.6053(4) 0.8451(3) 0.6437(3) 0.0250(10) Uani 1 1 d . . .
C2 C 0.7219(5) 0.8294(4) 0.6188(3) 0.0332(11) Uani 1 1 d . . .
H2 H 0.7292 0.7846 0.5788 0.040 Uiso 1 1 calc R . .
C3 C 0.8216(5) 0.8848(4) 0.6579(3) 0.0387(13) Uani 1 1 d . . .
H3 H 0.9050 0.8825 0.6482 0.046 Uiso 1 1 calc R . .
C4 C 0.6239(4) 0.9134(3) 0.7023(3) 0.0254(10) Uani 1 1 d . . .
C5 C 0.5248(5) 0.9292(3) 0.7419(3) 0.0266(10) Uani 1 1 d . . .
H5 H 0.5322 0.9733 0.7848 0.032 Uiso 1 1 calc R . .
C6 C 0.3190(4) 0.8860(3) 0.7543(3) 0.0235(9) Uani 1 1 d . . .
C7 C 0.2599(5) 0.8055(3) 0.7699(3) 0.0274(10) Uani 1 1 d . . .
H7 H 0.2870 0.7474 0.7538 0.033 Uiso 1 1 calc R . .
C8 C 0.1607(5) 0.8097(4) 0.8094(3) 0.0299(10) Uani 1 1 d . . .
C9 C 0.1233(5) 0.8955(4) 0.8332(3) 0.0324(11) Uani 1 1 d . . .
H9 H 0.0560 0.8985 0.8607 0.039 Uiso 1 1 calc R . .
C10 C 0.1816(5) 0.9757(4) 0.8178(3) 0.0307(11) Uani 1 1 d . . .
C11 C 0.2801(5) 0.9718(3) 0.7770(3) 0.0271(10) Uani 1 1 d . . .
H11 H 0.3200 1.0269 0.7650 0.033 Uiso 1 1 calc R . .
C12 C 0.0932(6) 0.7227(4) 0.8250(4) 0.0391(13) Uani 1 1 d . . .
H12A H 0.0172 0.7124 0.7794 0.059 Uiso 1 1 calc R . .
H12B H 0.0665 0.7292 0.8764 0.059 Uiso 1 1 calc R . .
H12C H 0.1519 0.6700 0.8294 0.059 Uiso 1 1 calc R . .
C13 C 0.1416(6) 1.0689(4) 0.8445(4) 0.0486(15) Uani 1 1 d . . .
H13A H 0.0474 1.0724 0.8317 0.073 Uiso 1 1 calc R . .
H13B H 0.1744 1.1182 0.8152 0.073 Uiso 1 1 calc R . .
H13C H 0.1771 1.0765 0.9039 0.073 Uiso 1 1 calc R . .
C14 C 0.3864(5) 0.8026(4) 0.4862(3) 0.0364(13) Uani 1 1 d . . .
C15 C 0.3862(6) 0.7074(4) 0.5069(3) 0.0405(15) Uani 1 1 d . . .
C16 C 0.2791(7) 0.6933(5) 0.5442(4) 0.0470(16) Uani 1 1 d . . .
C17 C 0.2194(5) 0.7775(5) 0.5481(3) 0.0450(16) Uani 1 1 d . . .
C18 C 0.2889(5) 0.8465(4) 0.5165(3) 0.0363(12) Uani 1 1 d . . .
C19 C 0.4699(8) 0.8473(8) 0.4394(4) 0.096(4) Uani 1 1 d . . .
H19A H 0.4295 0.8425 0.3803 0.144 Uiso 1 1 calc R . .
H19B H 0.5538 0.8163 0.4518 0.144 Uiso 1 1 calc R . .
H19C H 0.4818 0.9126 0.4550 0.144 Uiso 1 1 calc R . .
C20 C 0.4685(9) 0.6330(7) 0.4856(5) 0.109(4) Uani 1 1 d . . .
H20A H 0.4242 0.6049 0.4329 0.164 Uiso 1 1 calc R . .
H20B H 0.4847 0.5856 0.5287 0.164 Uiso 1 1 calc R . .
H20C H 0.5505 0.6595 0.4811 0.164 Uiso 1 1 calc R . .
C21 C 0.2380(12) 0.6012(7) 0.5709(5) 0.128(5) Uani 1 1 d . . .
H21A H 0.3125 0.5596 0.5851 0.192 Uiso 1 1 calc R . .
H21B H 0.1717 0.5741 0.5258 0.192 Uiso 1 1 calc R . .
H21C H 0.2031 0.6098 0.6190 0.192 Uiso 1 1 calc R . .
C22 C 0.0980(7) 0.7942(9) 0.5768(5) 0.114(5) Uani 1 1 d . . .
H22A H 0.0831 0.7415 0.6099 0.171 Uiso 1 1 calc R . .
H22B H 0.0245 0.8012 0.5289 0.171 Uiso 1 1 calc R . .
H22C H 0.1081 0.8506 0.6101 0.171 Uiso 1 1 calc R . .
C23 C 0.2503(11) 0.9472(5) 0.5056(5) 0.117(5) Uani 1 1 d . . .
H23A H 0.3264 0.9849 0.5060 0.175 Uiso 1 1 calc R . .
H23B H 0.2133 0.9665 0.5506 0.175 Uiso 1 1 calc R . .
H23C H 0.1864 0.9553 0.4530 0.175 Uiso 1 1 calc R . .
C24 C 0.7662(6) 0.7616(4) 0.8559(3) 0.0396(13) Uani 1 1 d . . .
H24A H 0.6719 0.7648 0.8326 0.048 Uiso 1 1 calc R . .
H24B H 0.8087 0.7755 0.8113 0.048 Uiso 1 1 calc R . .
Cl2 Cl 0.80832(15) 0.65010(10) 0.89327(10) 0.0490(4) Uani 1 1 d . . .
Cl3 Cl 0.81257(19) 0.84507(12) 0.93473(10) 0.0624(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C1 2.024(4) . ?
Ir1 N1 2.113(4) . ?
Ir1 C18 2.135(5) . ?
Ir1 C15 2.147(5) . ?
Ir1 C14 2.154(5) . ?
Ir1 C16 2.224(6) . ?
Ir1 C17 2.251(6) . ?
Ir1 Cl1 2.3930(12) . ?
N1 C5 1.298(6) . ?
N1 C6 1.425(5) . ?
S1 C3 1.726(6) . ?
S1 C4 1.744(5) . ?
C1 C4 1.374(7) . ?
C1 C2 1.433(7) . ?
C2 C3 1.365(8) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.408(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(7) . ?
C6 C11 1.393(6) . ?
C7 C8 1.388(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(7) . ?
C8 C12 1.507(7) . ?
C9 C10 1.373(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.398(7) . ?
C10 C13 1.517(7) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.420(7) . ?
C14 C18 1.422(8) . ?
C14 C19 1.481(8) . ?
C15 C16 1.454(9) . ?
C15 C20 1.492(8) . ?
C16 C17 1.385(9) . ?
C16 C21 1.507(9) . ?
C17 C18 1.424(9) . ?
C17 C22 1.517(9) . ?
C18 C23 1.513(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 Cl2 1.748(6) . ?
C24 Cl3 1.767(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?

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
C1 Ir1 N1 77.64(16) . . ?
C1 Ir1 C18 116.0(2) . . ?
N1 Ir1 C18 102.84(17) . . ?
C1 Ir1 C15 112.6(2) . . ?
N1 Ir1 C15 166.11(18) . . ?
C18 Ir1 C15 64.7(2) . . ?
C1 Ir1 C14 96.76(19) . . ?
N1 Ir1 C14 134.04(19) . . ?
C18 Ir1 C14 38.7(2) . . ?
C15 Ir1 C14 38.6(2) . . ?
C1 Ir1 C16 151.0(2) . . ?
N1 Ir1 C16 131.3(2) . . ?
C18 Ir1 C16 62.7(2) . . ?
C15 Ir1 C16 38.8(3) . . ?
C14 Ir1 C16 63.6(2) . . ?
C1 Ir1 C17 153.7(2) . . ?
N1 Ir1 C17 103.29(18) . . ?
C18 Ir1 C17 37.8(2) . . ?
C15 Ir1 C17 63.3(2) . . ?
C14 Ir1 C17 63.3(2) . . ?
C16 Ir1 C17 36.0(2) . . ?
C1 Ir1 Cl1 89.07(13) . . ?
N1 Ir1 Cl1 87.81(11) . . ?
C18 Ir1 Cl1 154.20(16) . . ?
C15 Ir1 Cl1 101.30(16) . . ?
C14 Ir1 Cl1 138.07(17) . . ?
C16 Ir1 Cl1 92.51(16) . . ?
C17 Ir1 Cl1 117.18(18) . . ?
C5 N1 C6 119.5(4) . . ?
C5 N1 Ir1 115.5(3) . . ?
C6 N1 Ir1 125.0(3) . . ?
C3 S1 C4 90.0(3) . . ?
C4 C1 C2 110.0(4) . . ?
C4 C1 Ir1 114.0(3) . . ?
C2 C1 Ir1 135.9(4) . . ?
C3 C2 C1 113.7(5) . . ?
C3 C2 H2 123.1 . . ?
C1 C2 H2 123.1 . . ?
C2 C3 S1 112.5(4) . . ?
C2 C3 H3 123.7 . . ?
S1 C3 H3 123.7 . . ?
C1 C4 C5 117.6(4) . . ?
C1 C4 S1 113.7(3) . . ?
C5 C4 S1 128.1(4) . . ?
N1 C5 C4 115.0(4) . . ?
N1 C5 H5 122.5 . . ?
C4 C5 H5 122.5 . . ?
C7 C6 C11 120.9(4) . . ?
C7 C6 N1 118.3(4) . . ?
C11 C6 N1 120.7(4) . . ?
C6 C7 C8 119.8(5) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C9 119.2(5) . . ?
C7 C8 C12 120.4(5) . . ?
C9 C8 C12 120.4(5) . . ?
C10 C9 C8 121.4(4) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 119.6(4) . . ?
C9 C10 C13 121.3(5) . . ?
C11 C10 C13 119.1(5) . . ?
C6 C11 C10 119.1(4) . . ?
C6 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C18 107.4(5) . . ?
C15 C14 C19 126.2(7) . . ?
C18 C14 C19 126.4(7) . . ?
C15 C14 Ir1 70.4(3) . . ?
C18 C14 Ir1 69.9(3) . . ?
C19 C14 Ir1 126.4(4) . . ?
C14 C15 C16 106.9(5) . . ?
C14 C15 C20 127.1(7) . . ?
C16 C15 C20 125.6(7) . . ?
C14 C15 Ir1 71.0(3) . . ?
C16 C15 Ir1 73.5(3) . . ?
C20 C15 Ir1 126.4(4) . . ?
C17 C16 C15 108.8(5) . . ?
C17 C16 C21 126.2(8) . . ?
C15 C16 C21 125.0(8) . . ?
C17 C16 Ir1 73.0(4) . . ?
C15 C16 Ir1 67.7(3) . . ?
C21 C16 Ir1 126.9(4) . . ?
C16 C17 C18 107.8(5) . . ?
C16 C17 C22 126.7(7) . . ?
C18 C17 C22 125.4(7) . . ?
C16 C17 Ir1 70.9(3) . . ?
C18 C17 Ir1 66.7(3) . . ?
C22 C17 Ir1 129.9(4) . . ?
C14 C18 C17 108.8(5) . . ?
C14 C18 C23 126.1(7) . . ?
C17 C18 C23 124.5(7) . . ?
C14 C18 Ir1 71.4(3) . . ?
C17 C18 Ir1 75.5(3) . . ?
C23 C18 Ir1 126.4(4) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Cl2 C24 Cl3 111.3(3) . . ?
Cl2 C24 H24A 109.4 . . ?
Cl3 C24 H24A 109.4 . . ?
Cl2 C24 H24B 109.4 . . ?
Cl3 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Ir1 N1 C5 3.3(3) . . . . ?
C18 Ir1 N1 C5 -111.0(4) . . . . ?
C15 Ir1 N1 C5 -135.8(8) . . . . ?
C14 Ir1 N1 C5 -84.2(4) . . . . ?
C16 Ir1 N1 C5 -175.8(3) . . . . ?
C17 Ir1 N1 C5 -149.8(4) . . . . ?
Cl1 Ir1 N1 C5 92.8(3) . . . . ?
C1 Ir1 N1 C6 -174.6(4) . . . . ?
C18 Ir1 N1 C6 71.2(4) . . . . ?
C15 Ir1 N1 C6 46.4(10) . . . . ?
C14 Ir1 N1 C6 98.0(4) . . . . ?
C16 Ir1 N1 C6 6.4(5) . . . . ?
C17 Ir1 N1 C6 32.4(4) . . . . ?
Cl1 Ir1 N1 C6 -85.1(3) . . . . ?
N1 Ir1 C1 C4 -4.6(3) . . . . ?
C18 Ir1 C1 C4 93.8(4) . . . . ?
C15 Ir1 C1 C4 165.6(3) . . . . ?
C14 Ir1 C1 C4 129.1(4) . . . . ?
C16 Ir1 C1 C4 173.9(4) . . . . ?
C17 Ir1 C1 C4 90.4(5) . . . . ?
Cl1 Ir1 C1 C4 -92.6(3) . . . . ?
N1 Ir1 C1 C2 171.6(5) . . . . ?
C18 Ir1 C1 C2 -90.0(5) . . . . ?
C15 Ir1 C1 C2 -18.2(6) . . . . ?
C14 Ir1 C1 C2 -54.7(5) . . . . ?
C16 Ir1 C1 C2 -9.9(8) . . . . ?
C17 Ir1 C1 C2 -93.4(7) . . . . ?
Cl1 Ir1 C1 C2 83.7(5) . . . . ?
C4 C1 C2 C3 -0.2(6) . . . . ?
Ir1 C1 C2 C3 -176.6(4) . . . . ?
C1 C2 C3 S1 -0.3(6) . . . . ?
C4 S1 C3 C2 0.5(5) . . . . ?
C2 C1 C4 C5 -171.5(4) . . . . ?
Ir1 C1 C4 C5 5.7(6) . . . . ?
C2 C1 C4 S1 0.6(5) . . . . ?
Ir1 C1 C4 S1 177.8(2) . . . . ?
C3 S1 C4 C1 -0.6(4) . . . . ?
C3 S1 C4 C5 170.5(5) . . . . ?
C6 N1 C5 C4 176.7(4) . . . . ?
Ir1 N1 C5 C4 -1.2(5) . . . . ?
C1 C4 C5 N1 -2.9(7) . . . . ?
S1 C4 C5 N1 -173.8(4) . . . . ?
C5 N1 C6 C7 -137.2(5) . . . . ?
Ir1 N1 C6 C7 40.6(5) . . . . ?
C5 N1 C6 C11 41.8(6) . . . . ?
Ir1 N1 C6 C11 -140.4(4) . . . . ?
C11 C6 C7 C8 -0.4(7) . . . . ?
N1 C6 C7 C8 178.5(4) . . . . ?
C6 C7 C8 C9 -0.6(7) . . . . ?
C6 C7 C8 C12 178.5(5) . . . . ?
C7 C8 C9 C10 0.6(8) . . . . ?
C12 C8 C9 C10 -178.5(5) . . . . ?
C8 C9 C10 C11 0.4(7) . . . . ?
C8 C9 C10 C13 -179.4(5) . . . . ?
C7 C6 C11 C10 1.4(7) . . . . ?
N1 C6 C11 C10 -177.6(4) . . . . ?
C9 C10 C11 C6 -1.3(7) . . . . ?
C13 C10 C11 C6 178.5(5) . . . . ?
C1 Ir1 C14 C15 118.2(4) . . . . ?
N1 Ir1 C14 C15 -162.4(3) . . . . ?
C18 Ir1 C14 C15 -117.8(5) . . . . ?
C16 Ir1 C14 C15 -39.3(4) . . . . ?
C17 Ir1 C14 C15 -79.8(4) . . . . ?
Cl1 Ir1 C14 C15 22.1(4) . . . . ?
C1 Ir1 C14 C18 -123.9(3) . . . . ?
N1 Ir1 C14 C18 -44.6(4) . . . . ?
C15 Ir1 C14 C18 117.8(5) . . . . ?
C16 Ir1 C14 C18 78.5(4) . . . . ?
C17 Ir1 C14 C18 38.1(3) . . . . ?
Cl1 Ir1 C14 C18 139.9(3) . . . . ?
C1 Ir1 C14 C19 -2.9(8) . . . . ?
N1 Ir1 C14 C19 76.4(8) . . . . ?
C18 Ir1 C14 C19 121.0(9) . . . . ?
C15 Ir1 C14 C19 -121.2(9) . . . . ?
C16 Ir1 C14 C19 -160.5(8) . . . . ?
C17 Ir1 C14 C19 159.1(8) . . . . ?
Cl1 Ir1 C14 C19 -99.1(7) . . . . ?
C18 C14 C15 C16 4.7(6) . . . . ?
C19 C14 C15 C16 -173.5(5) . . . . ?
Ir1 C14 C15 C16 65.2(4) . . . . ?
C18 C14 C15 C20 177.7(6) . . . . ?
C19 C14 C15 C20 -0.5(9) . . . . ?
Ir1 C14 C15 C20 -121.8(6) . . . . ?
C18 C14 C15 Ir1 -60.5(3) . . . . ?
C19 C14 C15 Ir1 121.3(6) . . . . ?
C1 Ir1 C15 C14 -71.4(4) . . . . ?
N1 Ir1 C15 C14 64.7(10) . . . . ?
C18 Ir1 C15 C14 37.7(3) . . . . ?
C16 Ir1 C15 C14 115.0(5) . . . . ?
C17 Ir1 C15 C14 79.9(4) . . . . ?
Cl1 Ir1 C15 C14 -165.2(3) . . . . ?
C1 Ir1 C15 C16 173.6(3) . . . . ?
N1 Ir1 C15 C16 -50.4(10) . . . . ?
C18 Ir1 C15 C16 -77.3(4) . . . . ?
C14 Ir1 C15 C16 -115.0(5) . . . . ?
C17 Ir1 C15 C16 -35.1(3) . . . . ?
Cl1 Ir1 C15 C16 79.8(3) . . . . ?
C1 Ir1 C15 C20 51.2(8) . . . . ?
N1 Ir1 C15 C20 -172.7(8) . . . . ?
C18 Ir1 C15 C20 160.4(9) . . . . ?
C14 Ir1 C15 C20 122.6(9) . . . . ?
C16 Ir1 C15 C20 -122.3(9) . . . . ?
C17 Ir1 C15 C20 -157.4(9) . . . . ?
Cl1 Ir1 C15 C20 -42.5(8) . . . . ?
C14 C15 C16 C17 -1.7(6) . . . . ?
C20 C15 C16 C17 -174.9(6) . . . . ?
Ir1 C15 C16 C17 61.8(4) . . . . ?
C14 C15 C16 C21 176.1(6) . . . . ?
C20 C15 C16 C21 3.0(9) . . . . ?
Ir1 C15 C16 C21 -120.3(6) . . . . ?
C14 C15 C16 Ir1 -63.6(3) . . . . ?
C20 C15 C16 Ir1 123.3(6) . . . . ?
C1 Ir1 C16 C17 -131.6(5) . . . . ?
N1 Ir1 C16 C17 46.5(4) . . . . ?
C18 Ir1 C16 C17 -36.6(3) . . . . ?
C15 Ir1 C16 C17 -119.2(5) . . . . ?
C14 Ir1 C16 C17 -80.2(4) . . . . ?
Cl1 Ir1 C16 C17 135.8(3) . . . . ?
C1 Ir1 C16 C15 -12.4(6) . . . . ?
N1 Ir1 C16 C15 165.7(3) . . . . ?
C18 Ir1 C16 C15 82.7(4) . . . . ?
C14 Ir1 C16 C15 39.1(3) . . . . ?
C17 Ir1 C16 C15 119.2(5) . . . . ?
Cl1 Ir1 C16 C15 -105.0(3) . . . . ?
C1 Ir1 C16 C21 105.5(9) . . . . ?
N1 Ir1 C16 C21 -76.4(9) . . . . ?
C18 Ir1 C16 C21 -159.5(9) . . . . ?
C15 Ir1 C16 C21 117.9(10) . . . . ?
C14 Ir1 C16 C21 156.9(10) . . . . ?
C17 Ir1 C16 C21 -122.9(10) . . . . ?
Cl1 Ir1 C16 C21 12.9(9) . . . . ?
C15 C16 C17 C18 -2.0(6) . . . . ?
C21 C16 C17 C18 -179.8(6) . . . . ?
Ir1 C16 C17 C18 56.5(4) . . . . ?
C15 C16 C17 C22 175.4(6) . . . . ?
C21 C16 C17 C22 -2.5(10) . . . . ?
Ir1 C16 C17 C22 -126.1(6) . . . . ?
C15 C16 C17 Ir1 -58.5(4) . . . . ?
C21 C16 C17 Ir1 123.7(6) . . . . ?
C1 Ir1 C17 C16 125.1(5) . . . . ?
N1 Ir1 C17 C16 -146.0(3) . . . . ?
C18 Ir1 C17 C16 120.1(5) . . . . ?
C15 Ir1 C17 C16 37.8(4) . . . . ?
C14 Ir1 C17 C16 81.1(4) . . . . ?
Cl1 Ir1 C17 C16 -51.5(4) . . . . ?
C1 Ir1 C17 C18 5.0(6) . . . . ?
N1 Ir1 C17 C18 93.9(3) . . . . ?
C15 Ir1 C17 C18 -82.4(4) . . . . ?
C14 Ir1 C17 C18 -39.0(3) . . . . ?
C16 Ir1 C17 C18 -120.1(5) . . . . ?
Cl1 Ir1 C17 C18 -171.7(3) . . . . ?
C1 Ir1 C17 C22 -112.5(8) . . . . ?
N1 Ir1 C17 C22 -23.6(8) . . . . ?
C18 Ir1 C17 C22 -117.5(9) . . . . ?
C15 Ir1 C17 C22 160.2(9) . . . . ?
C14 Ir1 C17 C22 -156.5(9) . . . . ?
C16 Ir1 C17 C22 122.4(10) . . . . ?
Cl1 Ir1 C17 C22 70.9(8) . . . . ?
C15 C14 C18 C17 -6.1(6) . . . . ?
C19 C14 C18 C17 172.1(5) . . . . ?
Ir1 C14 C18 C17 -66.9(4) . . . . ?
C15 C14 C18 C23 -177.2(6) . . . . ?
C19 C14 C18 C23 1.0(9) . . . . ?
Ir1 C14 C18 C23 122.0(6) . . . . ?
C15 C14 C18 Ir1 60.8(3) . . . . ?
C19 C14 C18 Ir1 -121.0(6) . . . . ?
C16 C17 C18 C14 5.0(6) . . . . ?
C22 C17 C18 C14 -172.4(6) . . . . ?
Ir1 C17 C18 C14 64.1(3) . . . . ?
C16 C17 C18 C23 176.4(6) . . . . ?
C22 C17 C18 C23 -1.0(9) . . . . ?
Ir1 C17 C18 C23 -124.5(6) . . . . ?
C16 C17 C18 Ir1 -59.1(4) . . . . ?
C22 C17 C18 Ir1 123.5(6) . . . . ?
C1 Ir1 C18 C14 66.5(4) . . . . ?
N1 Ir1 C18 C14 148.8(3) . . . . ?
C15 Ir1 C18 C14 -37.6(3) . . . . ?
C16 Ir1 C18 C14 -81.0(4) . . . . ?
C17 Ir1 C18 C14 -116.0(5) . . . . ?
Cl1 Ir1 C18 C14 -98.8(4) . . . . ?
C1 Ir1 C18 C17 -177.6(3) . . . . ?
N1 Ir1 C18 C17 -95.2(3) . . . . ?
C15 Ir1 C18 C17 78.4(4) . . . . ?
C14 Ir1 C18 C17 116.0(5) . . . . ?
C16 Ir1 C18 C17 34.9(3) . . . . ?
Cl1 Ir1 C18 C17 17.2(6) . . . . ?
C1 Ir1 C18 C23 -55.2(8) . . . . ?
N1 Ir1 C18 C23 27.2(8) . . . . ?
C15 Ir1 C18 C23 -159.2(9) . . . . ?
C14 Ir1 C18 C23 -121.6(9) . . . . ?
C16 Ir1 C18 C23 157.3(9) . . . . ?
C17 Ir1 C18 C23 122.4(9) . . . . ?
Cl1 Ir1 C18 C23 139.6(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.805
_refine_diff_density_min         -1.924
_refine_diff_density_rms         0.186
_database_code_depnum_ccdc_archive 'CCDC 980295'
#######################################################################
#
#                 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_09043

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H29 Cl Ir N'
_chemical_formula_sum            'C22 H29 Cl Ir N'
_chemical_formula_weight         535.11

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'
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                   12.207(5)
_cell_length_b                   25.172(11)
_cell_length_c                   13.887(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.180(8)
_cell_angle_gamma                90.00
_cell_volume                     4054(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    936
_cell_measurement_theta_min      2.529
_cell_measurement_theta_max      26.873

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2096
_exptl_absorpt_coefficient_mu    6.723
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   
;
absorption correction based on 14636 reflections(SADABS);Rint 0.1735 before
correction and 0.0568 after.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33667
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_sigmaI/netI    0.0821
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         27.00
_reflns_number_total             8846
_reflns_number_gt                6842
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0175P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8846
_refine_ls_number_parameters     465
_refine_ls_number_restraints     492
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0679
_refine_ls_wR_factor_gt          0.0638
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_restrained_S_all      0.895
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.638243(19) 0.262367(8) 0.269037(16) 0.01547(6) Uani 1 1 d U . .
Cl1 Cl 0.69660(13) 0.33339(6) 0.39010(11) 0.0258(3) Uani 1 1 d U . .
N1 N 0.5902(4) 0.21982(17) 0.3781(3) 0.0175(10) Uani 1 1 d U . .
C1 C 0.6666(5) 0.1863(2) 0.4287(4) 0.0205(12) Uani 1 1 d U . .
H1 H 0.6523 0.1640 0.4786 0.025 Uiso 1 1 calc R . .
C2 C 0.7723(5) 0.1840(2) 0.4073(4) 0.0190(12) Uani 1 1 d U . .
H2 H 0.8305 0.1587 0.4377 0.023 Uiso 1 1 calc R . .
C3 C 0.7840(4) 0.2209(2) 0.3395(4) 0.0150(11) Uani 1 1 d U . .
C4 C 0.8962(5) 0.2285(2) 0.3219(4) 0.0183(12) Uani 1 1 d U . .
C5 C 0.9699(5) 0.1864(2) 0.3213(5) 0.0276(14) Uani 1 1 d U . .
H5 H 0.9476 0.1513 0.3321 0.033 Uiso 1 1 calc R . .
C6 C 1.0744(5) 0.1946(3) 0.3054(5) 0.0332(15) Uani 1 1 d U . .
H6 H 1.1238 0.1654 0.3057 0.040 Uiso 1 1 calc R . .
C7 C 1.1074(5) 0.2453(3) 0.2890(5) 0.0312(15) Uani 1 1 d U . .
H7 H 1.1794 0.2511 0.2780 0.037 Uiso 1 1 calc R . .
C8 C 1.0354(5) 0.2875(2) 0.2888(4) 0.0288(14) Uani 1 1 d U . .
H8 H 1.0576 0.3225 0.2768 0.035 Uiso 1 1 calc R . .
C9 C 0.9324(5) 0.2794(2) 0.3057(4) 0.0239(13) Uani 1 1 d U . .
H9 H 0.8844 0.3090 0.3064 0.029 Uiso 1 1 calc R . .
C10 C 0.6384(5) 0.2471(2) 0.1153(4) 0.0182(11) Uani 1 1 d U . .
C11 C 0.6397(5) 0.3032(2) 0.1309(4) 0.0207(12) Uani 1 1 d U . .
C12 C 0.5291(5) 0.3175(2) 0.1459(4) 0.0227(12) Uani 1 1 d U . .
C13 C 0.4667(5) 0.2707(2) 0.1445(4) 0.0214(12) Uani 1 1 d U . .
C14 C 0.5350(5) 0.2264(2) 0.1290(4) 0.0197(11) Uani 1 1 d U . .
C15 C 0.7262(5) 0.2162(2) 0.0842(4) 0.0270(14) Uani 1 1 d U . .
H15A H 0.7026 0.2138 0.0101 0.040 Uiso 1 1 calc R . .
H15B H 0.7326 0.1804 0.1132 0.040 Uiso 1 1 calc R . .
H15C H 0.8010 0.2342 0.1090 0.040 Uiso 1 1 calc R . .
C16 C 0.7227(5) 0.3422(2) 0.1107(4) 0.0300(15) Uani 1 1 d U . .
H16A H 0.7996 0.3262 0.1285 0.045 Uiso 1 1 calc R . .
H16B H 0.7255 0.3742 0.1516 0.045 Uiso 1 1 calc R . .
H16C H 0.6971 0.3517 0.0387 0.045 Uiso 1 1 calc R . .
C17 C 0.4952(6) 0.3727(2) 0.1603(5) 0.0328(16) Uani 1 1 d U . .
H17A H 0.4853 0.3930 0.0980 0.049 Uiso 1 1 calc R . .
H17B H 0.5554 0.3892 0.2163 0.049 Uiso 1 1 calc R . .
H17C H 0.4224 0.3723 0.1762 0.049 Uiso 1 1 calc R . .
C18 C 0.3471(5) 0.2654(3) 0.1511(5) 0.0327(15) Uani 1 1 d U . .
H18A H 0.3260 0.2980 0.1795 0.049 Uiso 1 1 calc R . .
H18B H 0.3440 0.2353 0.1949 0.049 Uiso 1 1 calc R . .
H18C H 0.2929 0.2594 0.0832 0.049 Uiso 1 1 calc R . .
C19 C 0.4926(5) 0.1702(2) 0.1116(4) 0.0294(15) Uani 1 1 d U . .
H19A H 0.4403 0.1665 0.0422 0.044 Uiso 1 1 calc R . .
H19B H 0.4514 0.1612 0.1597 0.044 Uiso 1 1 calc R . .
H19C H 0.5584 0.1462 0.1215 0.044 Uiso 1 1 calc R . .
C20 C 0.4878(5) 0.2310(2) 0.4085(4) 0.0245(13) Uani 1 1 d U . .
H20 H 0.4408 0.2582 0.3608 0.029 Uiso 1 1 calc R . .
C21 C 0.4134(5) 0.1818(3) 0.4007(5) 0.0372(17) Uani 1 1 d U . .
H21A H 0.3960 0.1665 0.3327 0.056 Uiso 1 1 calc R . .
H21B H 0.3413 0.1915 0.4133 0.056 Uiso 1 1 calc R . .
H21C H 0.4548 0.1556 0.4511 0.056 Uiso 1 1 calc R . .
C22 C 0.5215(5) 0.2543(3) 0.5148(4) 0.0329(15) Uani 1 1 d U . .
H22A H 0.5631 0.2275 0.5639 0.049 Uiso 1 1 calc R . .
H22B H 0.4518 0.2651 0.5306 0.049 Uiso 1 1 calc R . .
H22C H 0.5711 0.2853 0.5185 0.049 Uiso 1 1 calc R . .
Ir1A Ir 0.203858(19) 0.478922(8) 0.260712(15) 0.01491(6) Uani 1 1 d U . .
Cl1A Cl 0.14540(13) 0.39995(5) 0.16094(10) 0.0256(3) Uani 1 1 d U . .
N1A N 0.2340(4) 0.51023(17) 0.1331(3) 0.0160(10) Uani 1 1 d U . .
C1A C 0.1489(5) 0.5353(2) 0.0720(4) 0.0196(12) Uani 1 1 d U . .
H1A H 0.1536 0.5500 0.0104 0.023 Uiso 1 1 calc R . .
C2A C 0.0467(5) 0.5399(2) 0.1006(4) 0.0197(12) Uani 1 1 d U . .
H2A H -0.0188 0.5597 0.0624 0.024 Uiso 1 1 calc R . .
C3A C 0.0511(5) 0.51402(19) 0.1859(4) 0.0150(11) Uani 1 1 d U . .
C4A C -0.0519(5) 0.5123(2) 0.2208(4) 0.0184(12) Uani 1 1 d U . .
C5A C -0.1143(5) 0.5584(2) 0.2232(4) 0.0250(13) Uani 1 1 d U . .
H5A H -0.0908 0.5912 0.2019 0.030 Uiso 1 1 calc R . .
C6A C -0.2089(5) 0.5568(3) 0.2560(4) 0.0336(15) Uani 1 1 d U . .
H6A H -0.2504 0.5886 0.2573 0.040 Uiso 1 1 calc R . .
C7A C -0.2451(6) 0.5095(3) 0.2873(5) 0.0407(17) Uani 1 1 d U . .
H7A H -0.3094 0.5090 0.3121 0.049 Uiso 1 1 calc R . .
C8A C -0.1872(5) 0.4636(3) 0.2822(5) 0.0357(16) Uani 1 1 d U . .
H8A H -0.2138 0.4308 0.3004 0.043 Uiso 1 1 calc R . .
C9A C -0.0902(5) 0.4644(2) 0.2506(4) 0.0245(13) Uani 1 1 d U . .
H9A H -0.0495 0.4324 0.2492 0.029 Uiso 1 1 calc R . .
C10A C 0.2170(5) 0.4516(2) 0.4134(4) 0.0180(11) Uani 1 1 d U . .
C11A C 0.2144(5) 0.5088(2) 0.4092(4) 0.0183(11) Uani 1 1 d U . .
C12A C 0.3130(5) 0.5258(2) 0.3824(4) 0.0222(12) Uani 1 1 d U . .
C13A C 0.3826(5) 0.4787(2) 0.3792(4) 0.0197(11) Uani 1 1 d U . .
C14A C 0.3221(5) 0.4341(2) 0.3957(4) 0.0203(12) Uani 1 1 d U . .
C15A C 0.1383(5) 0.4170(2) 0.4499(4) 0.0237(13) Uani 1 1 d U . .
H15D H 0.1716 0.4114 0.5230 0.036 Uiso 1 1 calc R . .
H15E H 0.1289 0.3827 0.4149 0.036 Uiso 1 1 calc R . .
H15F H 0.0630 0.4344 0.4355 0.036 Uiso 1 1 calc R . .
C16A C 0.1326(5) 0.5439(2) 0.4377(4) 0.0279(14) Uani 1 1 d U . .
H16D H 0.1695 0.5583 0.5058 0.042 Uiso 1 1 calc R . .
H16E H 0.0640 0.5236 0.4373 0.042 Uiso 1 1 calc R . .
H16F H 0.1101 0.5732 0.3891 0.042 Uiso 1 1 calc R . .
C17A C 0.3483(5) 0.5827(2) 0.3791(4) 0.0276(15) Uani 1 1 d U . .
H17D H 0.2836 0.6029 0.3345 0.041 Uiso 1 1 calc R . .
H17E H 0.4141 0.5846 0.3530 0.041 Uiso 1 1 calc R . .
H17F H 0.3701 0.5978 0.4476 0.041 Uiso 1 1 calc R . .
C18A C 0.4993(5) 0.4795(2) 0.3648(4) 0.0275(14) Uani 1 1 d U . .
H18D H 0.5553 0.4954 0.4245 0.041 Uiso 1 1 calc R . .
H18E H 0.4961 0.5006 0.3046 0.041 Uiso 1 1 calc R . .
H18F H 0.5229 0.4431 0.3558 0.041 Uiso 1 1 calc R . .
C19A C 0.3576(5) 0.3772(2) 0.3976(4) 0.0270(14) Uani 1 1 d U . .
H19D H 0.4280 0.3746 0.3781 0.041 Uiso 1 1 calc R . .
H19E H 0.2958 0.3568 0.3498 0.041 Uiso 1 1 calc R . .
H19F H 0.3722 0.3629 0.4661 0.041 Uiso 1 1 calc R . .
C20A C 0.3399(5) 0.4995(2) 0.1065(4) 0.0215(13) Uani 1 1 d U . .
H20A H 0.3859 0.4729 0.1562 0.026 Uiso 1 1 calc R . .
C21A C 0.4131(5) 0.5499(2) 0.1182(5) 0.0320(15) Uani 1 1 d U . .
H21D H 0.3757 0.5748 0.0636 0.048 Uiso 1 1 calc R . .
H21E H 0.4897 0.5406 0.1145 0.048 Uiso 1 1 calc R . .
H21F H 0.4207 0.5664 0.1838 0.048 Uiso 1 1 calc R . .
C22A C 0.3153(6) 0.4756(3) 0.0016(4) 0.0321(15) Uani 1 1 d U . .
H22D H 0.2690 0.4433 -0.0034 0.048 Uiso 1 1 calc R . .
H22E H 0.3882 0.4667 -0.0102 0.048 Uiso 1 1 calc R . .
H22F H 0.2728 0.5013 -0.0494 0.048 Uiso 1 1 calc R . .


_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 C3 2.031(5) . ?
Ir1 N1 2.084(4) . ?
Ir1 C14 2.159(5) . ?
Ir1 C10 2.170(5) . ?
Ir1 C11 2.181(5) . ?
Ir1 C13 2.272(5) . ?
Ir1 C12 2.280(5) . ?
Ir1 Cl1 2.4048(15) . ?
N1 C1 1.291(7) . ?
N1 C20 1.466(7) . ?
C1 C2 1.412(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.362(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.477(7) . ?
C4 C5 1.391(8) . ?
C4 C9 1.398(7) . ?
C5 C6 1.377(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.378(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.378(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.364(8) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.426(7) . ?
C10 C14 1.433(8) . ?
C10 C15 1.492(8) . ?
C11 C12 1.473(8) . ?
C11 C16 1.499(8) . ?
C12 C13 1.400(8) . ?
C12 C17 1.481(7) . ?
C13 C14 1.447(8) . ?
C13 C18 1.497(8) . ?
C14 C19 1.500(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.520(8) . ?
C20 C22 1.521(8) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Ir1A C3A 2.032(5) . ?
Ir1A N1A 2.075(4) . ?
Ir1A C12A 2.149(5) . ?
Ir1A C11A 2.162(5) . ?
Ir1A C10A 2.187(5) . ?
Ir1A C14A 2.277(5) . ?
Ir1A C13A 2.287(5) . ?
Ir1A Cl1A 2.4008(15) . ?
N1A C1A 1.284(7) . ?
N1A C20A 1.475(7) . ?
C1A C2A 1.427(8) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.339(7) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.482(7) . ?
C4A C5A 1.394(8) . ?
C4A C9A 1.403(8) . ?
C5A C6A 1.368(8) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.387(9) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.369(9) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.384(8) . ?
C8A H8A 0.9500 . ?
C9A H9A 0.9500 . ?
C10A C11A 1.443(7) . ?
C10A C14A 1.447(8) . ?
C10A C15A 1.496(7) . ?
C11A C12A 1.432(8) . ?
C11A C16A 1.477(7) . ?
C12A C13A 1.467(8) . ?
C12A C17A 1.501(7) . ?
C13A C14A 1.403(8) . ?
C13A C18A 1.499(8) . ?
C14A C19A 1.494(7) . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A C22A 1.517(7) . ?
C20A C21A 1.531(8) . ?
C20A H20A 1.0000 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?

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
C3 Ir1 N1 77.8(2) . . ?
C3 Ir1 C14 113.3(2) . . ?
N1 Ir1 C14 102.79(19) . . ?
C3 Ir1 C10 96.5(2) . . ?
N1 Ir1 C10 135.37(19) . . ?
C14 Ir1 C10 38.7(2) . . ?
C3 Ir1 C11 114.8(2) . . ?
N1 Ir1 C11 164.4(2) . . ?
C14 Ir1 C11 64.4(2) . . ?
C10 Ir1 C11 38.27(19) . . ?
C3 Ir1 C13 151.0(2) . . ?
N1 Ir1 C13 101.5(2) . . ?
C14 Ir1 C13 38.0(2) . . ?
C10 Ir1 C13 63.3(2) . . ?
C11 Ir1 C13 63.0(2) . . ?
C3 Ir1 C12 153.2(2) . . ?
N1 Ir1 C12 128.8(2) . . ?
C14 Ir1 C12 62.6(2) . . ?
C10 Ir1 C12 63.2(2) . . ?
C11 Ir1 C12 38.5(2) . . ?
C13 Ir1 C12 35.8(2) . . ?
C3 Ir1 Cl1 91.22(15) . . ?
N1 Ir1 Cl1 87.88(13) . . ?
C14 Ir1 Cl1 154.68(15) . . ?
C10 Ir1 Cl1 136.73(15) . . ?
C11 Ir1 Cl1 100.54(15) . . ?
C13 Ir1 Cl1 117.74(15) . . ?
C12 Ir1 Cl1 92.77(15) . . ?
C1 N1 C20 120.3(5) . . ?
C1 N1 Ir1 114.3(4) . . ?
C20 N1 Ir1 124.8(3) . . ?
N1 C1 C2 117.7(5) . . ?
N1 C1 H1 121.1 . . ?
C2 C1 H1 121.1 . . ?
C3 C2 C1 114.7(5) . . ?
C3 C2 H2 122.7 . . ?
C1 C2 H2 122.7 . . ?
C2 C3 C4 120.3(5) . . ?
C2 C3 Ir1 114.7(4) . . ?
C4 C3 Ir1 124.9(4) . . ?
C5 C4 C9 117.5(6) . . ?
C5 C4 C3 122.5(5) . . ?
C9 C4 C3 120.0(5) . . ?
C6 C5 C4 121.2(6) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 120.0(6) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C8 119.7(6) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C7 120.3(6) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C4 121.3(6) . . ?
C8 C9 H9 119.4 . . ?
C4 C9 H9 119.4 . . ?
C11 C10 C14 108.0(5) . . ?
C11 C10 C15 125.8(5) . . ?
C14 C10 C15 126.2(5) . . ?
C11 C10 Ir1 71.3(3) . . ?
C14 C10 Ir1 70.2(3) . . ?
C15 C10 Ir1 126.7(4) . . ?
C10 C11 C12 107.2(5) . . ?
C10 C11 C16 126.6(5) . . ?
C12 C11 C16 124.7(5) . . ?
C10 C11 Ir1 70.4(3) . . ?
C12 C11 Ir1 74.4(3) . . ?
C16 C11 Ir1 131.7(4) . . ?
C13 C12 C11 108.1(5) . . ?
C13 C12 C17 128.1(6) . . ?
C11 C12 C17 123.7(5) . . ?
C13 C12 Ir1 71.8(3) . . ?
C11 C12 Ir1 67.1(3) . . ?
C17 C12 Ir1 126.3(4) . . ?
C12 C13 C14 108.3(5) . . ?
C12 C13 C18 127.7(5) . . ?
C14 C13 C18 123.9(5) . . ?
C12 C13 Ir1 72.4(3) . . ?
C14 C13 Ir1 66.7(3) . . ?
C18 C13 Ir1 129.1(4) . . ?
C10 C14 C13 108.1(5) . . ?
C10 C14 C19 126.6(5) . . ?
C13 C14 C19 124.4(5) . . ?
C10 C14 Ir1 71.1(3) . . ?
C13 C14 Ir1 75.2(3) . . ?
C19 C14 Ir1 128.0(4) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 C21 111.6(5) . . ?
N1 C20 C22 110.9(5) . . ?
C21 C20 C22 111.0(5) . . ?
N1 C20 H20 107.7 . . ?
C21 C20 H20 107.7 . . ?
C22 C20 H20 107.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3A Ir1A N1A 77.1(2) . . ?
C3A Ir1A C12A 114.1(2) . . ?
N1A Ir1A C12A 103.4(2) . . ?
C3A Ir1A C11A 96.2(2) . . ?
N1A Ir1A C11A 135.16(19) . . ?
C12A Ir1A C11A 38.8(2) . . ?
C3A Ir1A C10A 114.3(2) . . ?
N1A Ir1A C10A 165.65(19) . . ?
C12A Ir1A C10A 64.6(2) . . ?
C11A Ir1A C10A 38.76(19) . . ?
C3A Ir1A C14A 151.8(2) . . ?
N1A Ir1A C14A 131.00(19) . . ?
C12A Ir1A C14A 63.0(2) . . ?
C11A Ir1A C14A 63.5(2) . . ?
C10A Ir1A C14A 37.76(19) . . ?
C3A Ir1A C13A 152.4(2) . . ?
N1A Ir1A C13A 103.39(19) . . ?
C12A Ir1A C13A 38.5(2) . . ?
C11A Ir1A C13A 63.6(2) . . ?
C10A Ir1A C13A 62.4(2) . . ?
C14A Ir1A C13A 35.81(19) . . ?
C3A Ir1A Cl1A 90.27(14) . . ?
N1A Ir1A Cl1A 85.50(12) . . ?
C12A Ir1A Cl1A 155.25(16) . . ?
C11A Ir1A Cl1A 139.27(15) . . ?
C10A Ir1A Cl1A 102.56(15) . . ?
C14A Ir1A Cl1A 93.59(15) . . ?
C13A Ir1A Cl1A 117.29(15) . . ?
C1A N1A C20A 121.1(5) . . ?
C1A N1A Ir1A 115.4(4) . . ?
C20A N1A Ir1A 123.2(3) . . ?
N1A C1A C2A 117.0(5) . . ?
N1A C1A H1A 121.5 . . ?
C2A C1A H1A 121.5 . . ?
C3A C2A C1A 114.2(5) . . ?
C3A C2A H2A 122.9 . . ?
C1A C2A H2A 122.9 . . ?
C2A C3A C4A 120.0(5) . . ?
C2A C3A Ir1A 116.2(4) . . ?
C4A C3A Ir1A 123.8(4) . . ?
C5A C4A C9A 118.3(6) . . ?
C5A C4A C3A 120.6(5) . . ?
C9A C4A C3A 121.1(5) . . ?
C6A C5A C4A 120.5(6) . . ?
C6A C5A H5A 119.8 . . ?
C4A C5A H5A 119.8 . . ?
C5A C6A C7A 121.0(6) . . ?
C5A C6A H6A 119.5 . . ?
C7A C6A H6A 119.5 . . ?
C8A C7A C6A 119.2(7) . . ?
C8A C7A H7A 120.4 . . ?
C6A C7A H7A 120.4 . . ?
C7A C8A C9A 120.7(6) . . ?
C7A C8A H8A 119.6 . . ?
C9A C8A H8A 119.6 . . ?
C8A C9A C4A 120.2(6) . . ?
C8A C9A H9A 119.9 . . ?
C4A C9A H9A 119.9 . . ?
C11A C10A C14A 107.9(5) . . ?
C11A C10A C15A 125.8(5) . . ?
C14A C10A C15A 125.3(5) . . ?
C11A C10A Ir1A 69.7(3) . . ?
C14A C10A Ir1A 74.5(3) . . ?
C15A C10A Ir1A 130.6(4) . . ?
C12A C11A C10A 107.4(5) . . ?
C12A C11A C16A 125.8(5) . . ?
C10A C11A C16A 126.5(5) . . ?
C12A C11A Ir1A 70.2(3) . . ?
C10A C11A Ir1A 71.6(3) . . ?
C16A C11A Ir1A 128.3(4) . . ?
C11A C12A C13A 108.0(5) . . ?
C11A C12A C17A 124.4(5) . . ?
C13A C12A C17A 126.6(5) . . ?
C11A C12A Ir1A 71.1(3) . . ?
C13A C12A Ir1A 75.8(3) . . ?
C17A C12A Ir1A 127.8(4) . . ?
C14A C13A C12A 107.6(5) . . ?
C14A C13A C18A 127.1(5) . . ?
C12A C13A C18A 125.2(5) . . ?
C14A C13A Ir1A 71.7(3) . . ?
C12A C13A Ir1A 65.7(3) . . ?
C18A C13A Ir1A 129.6(4) . . ?
C13A C14A C10A 108.9(5) . . ?
C13A C14A C19A 127.3(5) . . ?
C10A C14A C19A 123.8(5) . . ?
C13A C14A Ir1A 72.5(3) . . ?
C10A C14A Ir1A 67.8(3) . . ?
C19A C14A Ir1A 126.5(4) . . ?
C10A C15A H15D 109.5 . . ?
C10A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C10A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C11A C16A H16D 109.5 . . ?
C11A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C11A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C12A C17A H17D 109.5 . . ?
C12A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C12A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C13A C18A H18D 109.5 . . ?
C13A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C13A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C14A C19A H19D 109.5 . . ?
C14A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C14A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
N1A C20A C22A 112.8(5) . . ?
N1A C20A C21A 110.5(4) . . ?
C22A C20A C21A 111.4(5) . . ?
N1A C20A H20A 107.3 . . ?
C22A C20A H20A 107.3 . . ?
C21A C20A H20A 107.3 . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C20A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20A C22A H22D 109.5 . . ?
C20A C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C20A C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 Ir1 N1 C1 -5.5(4) . . . . ?
C14 Ir1 N1 C1 106.0(4) . . . . ?
C10 Ir1 N1 C1 81.4(5) . . . . ?
C11 Ir1 N1 C1 139.6(7) . . . . ?
C13 Ir1 N1 C1 144.9(4) . . . . ?
C12 Ir1 N1 C1 170.9(4) . . . . ?
Cl1 Ir1 N1 C1 -97.2(4) . . . . ?
C3 Ir1 N1 C20 165.5(4) . . . . ?
C14 Ir1 N1 C20 -83.0(4) . . . . ?
C10 Ir1 N1 C20 -107.6(4) . . . . ?
C11 Ir1 N1 C20 -49.4(9) . . . . ?
C13 Ir1 N1 C20 -44.1(4) . . . . ?
C12 Ir1 N1 C20 -18.1(5) . . . . ?
Cl1 Ir1 N1 C20 73.8(4) . . . . ?
C20 N1 C1 C2 -169.2(5) . . . . ?
Ir1 N1 C1 C2 2.3(6) . . . . ?
N1 C1 C2 C3 4.6(7) . . . . ?
C1 C2 C3 C4 170.6(5) . . . . ?
C1 C2 C3 Ir1 -9.3(6) . . . . ?
N1 Ir1 C3 C2 7.9(4) . . . . ?
C14 Ir1 C3 C2 -90.9(4) . . . . ?
C10 Ir1 C3 C2 -127.2(4) . . . . ?
C11 Ir1 C3 C2 -162.3(4) . . . . ?
C13 Ir1 C3 C2 -83.8(6) . . . . ?
C12 Ir1 C3 C2 -165.9(4) . . . . ?
Cl1 Ir1 C3 C2 95.5(4) . . . . ?
N1 Ir1 C3 C4 -172.0(5) . . . . ?
C14 Ir1 C3 C4 89.2(4) . . . . ?
C10 Ir1 C3 C4 53.0(4) . . . . ?
C11 Ir1 C3 C4 17.8(5) . . . . ?
C13 Ir1 C3 C4 96.3(6) . . . . ?
C12 Ir1 C3 C4 14.2(7) . . . . ?
Cl1 Ir1 C3 C4 -84.4(4) . . . . ?
C2 C3 C4 C5 37.2(8) . . . . ?
Ir1 C3 C4 C5 -142.9(5) . . . . ?
C2 C3 C4 C9 -142.3(5) . . . . ?
Ir1 C3 C4 C9 37.6(7) . . . . ?
C9 C4 C5 C6 0.0(9) . . . . ?
C3 C4 C5 C6 -179.5(5) . . . . ?
C4 C5 C6 C7 -0.4(9) . . . . ?
C5 C6 C7 C8 0.1(9) . . . . ?
C6 C7 C8 C9 0.7(9) . . . . ?
C7 C8 C9 C4 -1.1(9) . . . . ?
C5 C4 C9 C8 0.7(8) . . . . ?
C3 C4 C9 C8 -179.7(5) . . . . ?
C3 Ir1 C10 C11 -122.4(3) . . . . ?
N1 Ir1 C10 C11 158.3(3) . . . . ?
C14 Ir1 C10 C11 117.9(5) . . . . ?
C13 Ir1 C10 C11 79.4(4) . . . . ?
C12 Ir1 C10 C11 39.1(3) . . . . ?
Cl1 Ir1 C10 C11 -23.7(4) . . . . ?
C3 Ir1 C10 C14 119.7(3) . . . . ?
N1 Ir1 C10 C14 40.4(4) . . . . ?
C11 Ir1 C10 C14 -117.9(5) . . . . ?
C13 Ir1 C10 C14 -38.5(3) . . . . ?
C12 Ir1 C10 C14 -78.8(4) . . . . ?
Cl1 Ir1 C10 C14 -141.6(3) . . . . ?
C3 Ir1 C10 C15 -1.3(5) . . . . ?
N1 Ir1 C10 C15 -80.5(6) . . . . ?
C14 Ir1 C10 C15 -121.0(6) . . . . ?
C11 Ir1 C10 C15 121.1(6) . . . . ?
C13 Ir1 C10 C15 -159.5(6) . . . . ?
C12 Ir1 C10 C15 160.3(6) . . . . ?
Cl1 Ir1 C10 C15 97.5(5) . . . . ?
C14 C10 C11 C12 -4.9(6) . . . . ?
C15 C10 C11 C12 171.8(5) . . . . ?
Ir1 C10 C11 C12 -65.9(4) . . . . ?
C14 C10 C11 C16 -171.1(5) . . . . ?
C15 C10 C11 C16 5.7(9) . . . . ?
Ir1 C10 C11 C16 128.0(6) . . . . ?
C14 C10 C11 Ir1 61.0(4) . . . . ?
C15 C10 C11 Ir1 -122.3(5) . . . . ?
C3 Ir1 C11 C10 67.4(4) . . . . ?
N1 Ir1 C11 C10 -74.5(8) . . . . ?
C14 Ir1 C11 C10 -37.8(3) . . . . ?
C13 Ir1 C11 C10 -80.4(4) . . . . ?
C12 Ir1 C11 C10 -115.2(5) . . . . ?
Cl1 Ir1 C11 C10 163.8(3) . . . . ?
C3 Ir1 C11 C12 -177.4(3) . . . . ?
N1 Ir1 C11 C12 40.6(8) . . . . ?
C14 Ir1 C11 C12 77.4(3) . . . . ?
C10 Ir1 C11 C12 115.2(5) . . . . ?
C13 Ir1 C11 C12 34.8(3) . . . . ?
Cl1 Ir1 C11 C12 -81.1(3) . . . . ?
C3 Ir1 C11 C16 -54.6(6) . . . . ?
N1 Ir1 C11 C16 163.5(6) . . . . ?
C14 Ir1 C11 C16 -159.8(6) . . . . ?
C10 Ir1 C11 C16 -122.0(7) . . . . ?
C13 Ir1 C11 C16 157.6(6) . . . . ?
C12 Ir1 C11 C16 122.8(7) . . . . ?
Cl1 Ir1 C11 C16 41.8(6) . . . . ?
C10 C11 C12 C13 3.0(6) . . . . ?
C16 C11 C12 C13 169.5(5) . . . . ?
Ir1 C11 C12 C13 -60.3(4) . . . . ?
C10 C11 C12 C17 -177.4(5) . . . . ?
C16 C11 C12 C17 -10.9(9) . . . . ?
Ir1 C11 C12 C17 119.4(5) . . . . ?
C10 C11 C12 Ir1 63.2(4) . . . . ?
C16 C11 C12 Ir1 -130.3(6) . . . . ?
C3 Ir1 C12 C13 124.9(5) . . . . ?
N1 Ir1 C12 C13 -47.3(4) . . . . ?
C14 Ir1 C12 C13 37.1(3) . . . . ?
C10 Ir1 C12 C13 80.8(4) . . . . ?
C11 Ir1 C12 C13 119.7(5) . . . . ?
Cl1 Ir1 C12 C13 -136.8(3) . . . . ?
C3 Ir1 C12 C11 5.3(6) . . . . ?
N1 Ir1 C12 C11 -167.0(3) . . . . ?
C14 Ir1 C12 C11 -82.6(3) . . . . ?
C10 Ir1 C12 C11 -38.9(3) . . . . ?
C13 Ir1 C12 C11 -119.7(5) . . . . ?
Cl1 Ir1 C12 C11 103.5(3) . . . . ?
C3 Ir1 C12 C17 -110.7(6) . . . . ?
N1 Ir1 C12 C17 77.0(6) . . . . ?
C14 Ir1 C12 C17 161.5(6) . . . . ?
C10 Ir1 C12 C17 -154.9(6) . . . . ?
C11 Ir1 C12 C17 -116.0(7) . . . . ?
C13 Ir1 C12 C17 124.4(7) . . . . ?
Cl1 Ir1 C12 C17 -12.5(5) . . . . ?
C11 C12 C13 C14 0.1(6) . . . . ?
C17 C12 C13 C14 -179.5(5) . . . . ?
Ir1 C12 C13 C14 -57.3(4) . . . . ?
C11 C12 C13 C18 -176.4(5) . . . . ?
C17 C12 C13 C18 4.0(9) . . . . ?
Ir1 C12 C13 C18 126.2(6) . . . . ?
C11 C12 C13 Ir1 57.4(4) . . . . ?
C17 C12 C13 Ir1 -122.2(6) . . . . ?
C3 Ir1 C13 C12 -130.2(5) . . . . ?
N1 Ir1 C13 C12 144.2(3) . . . . ?
C14 Ir1 C13 C12 -119.6(5) . . . . ?
C10 Ir1 C13 C12 -80.5(4) . . . . ?
C11 Ir1 C13 C12 -37.4(3) . . . . ?
Cl1 Ir1 C13 C12 50.5(4) . . . . ?
C3 Ir1 C13 C14 -10.6(6) . . . . ?
N1 Ir1 C13 C14 -96.1(3) . . . . ?
C10 Ir1 C13 C14 39.2(3) . . . . ?
C11 Ir1 C13 C14 82.3(4) . . . . ?
C12 Ir1 C13 C14 119.6(5) . . . . ?
Cl1 Ir1 C13 C14 170.2(3) . . . . ?
C3 Ir1 C13 C18 105.1(6) . . . . ?
N1 Ir1 C13 C18 19.5(5) . . . . ?
C14 Ir1 C13 C18 115.7(7) . . . . ?
C10 Ir1 C13 C18 154.8(6) . . . . ?
C11 Ir1 C13 C18 -162.1(6) . . . . ?
C12 Ir1 C13 C18 -124.7(7) . . . . ?
Cl1 Ir1 C13 C18 -74.1(5) . . . . ?
C11 C10 C14 C13 5.0(6) . . . . ?
C15 C10 C14 C13 -171.7(5) . . . . ?
Ir1 C10 C14 C13 66.7(4) . . . . ?
C11 C10 C14 C19 174.5(5) . . . . ?
C15 C10 C14 C19 -2.2(9) . . . . ?
Ir1 C10 C14 C19 -123.8(6) . . . . ?
C11 C10 C14 Ir1 -61.7(4) . . . . ?
C15 C10 C14 Ir1 121.6(5) . . . . ?
C12 C13 C14 C10 -3.2(6) . . . . ?
C18 C13 C14 C10 173.5(5) . . . . ?
Ir1 C13 C14 C10 -63.9(4) . . . . ?
C12 C13 C14 C19 -172.9(5) . . . . ?
C18 C13 C14 C19 3.8(8) . . . . ?
Ir1 C13 C14 C19 126.3(5) . . . . ?
C12 C13 C14 Ir1 60.8(4) . . . . ?
C18 C13 C14 Ir1 -122.5(5) . . . . ?
C3 Ir1 C14 C10 -70.1(4) . . . . ?
N1 Ir1 C14 C10 -152.1(3) . . . . ?
C11 Ir1 C14 C10 37.4(3) . . . . ?
C13 Ir1 C14 C10 115.5(5) . . . . ?
C12 Ir1 C14 C10 80.5(3) . . . . ?
Cl1 Ir1 C14 C10 94.8(4) . . . . ?
C3 Ir1 C14 C13 174.4(3) . . . . ?
N1 Ir1 C14 C13 92.4(3) . . . . ?
C10 Ir1 C14 C13 -115.5(5) . . . . ?
C11 Ir1 C14 C13 -78.1(4) . . . . ?
C12 Ir1 C14 C13 -35.0(3) . . . . ?
Cl1 Ir1 C14 C13 -20.7(6) . . . . ?
C3 Ir1 C14 C19 52.1(6) . . . . ?
N1 Ir1 C14 C19 -30.0(6) . . . . ?
C10 Ir1 C14 C19 122.1(7) . . . . ?
C11 Ir1 C14 C19 159.5(6) . . . . ?
C13 Ir1 C14 C19 -122.4(7) . . . . ?
C12 Ir1 C14 C19 -157.3(6) . . . . ?
Cl1 Ir1 C14 C19 -143.0(4) . . . . ?
C1 N1 C20 C21 -63.0(7) . . . . ?
Ir1 N1 C20 C21 126.5(4) . . . . ?
C1 N1 C20 C22 61.3(7) . . . . ?
Ir1 N1 C20 C22 -109.1(5) . . . . ?
C3A Ir1A N1A C1A 0.3(4) . . . . ?
C12A Ir1A N1A C1A -111.8(4) . . . . ?
C11A Ir1A N1A C1A -85.6(5) . . . . ?
C10A Ir1A N1A C1A -143.5(7) . . . . ?
C14A Ir1A N1A C1A -177.6(4) . . . . ?
C13A Ir1A N1A C1A -151.4(4) . . . . ?
Cl1A Ir1A N1A C1A 91.6(4) . . . . ?
C3A Ir1A N1A C20A -172.5(4) . . . . ?
C12A Ir1A N1A C20A 75.4(4) . . . . ?
C11A Ir1A N1A C20A 101.6(4) . . . . ?
C10A Ir1A N1A C20A 43.7(9) . . . . ?
C14A Ir1A N1A C20A 9.7(5) . . . . ?
C13A Ir1A N1A C20A 35.8(4) . . . . ?
Cl1A Ir1A N1A C20A -81.2(4) . . . . ?
C20A N1A C1A C2A 174.9(5) . . . . ?
Ir1A N1A C1A C2A 2.0(6) . . . . ?
N1A C1A C2A C3A -4.2(7) . . . . ?
C1A C2A C3A C4A -175.8(5) . . . . ?
C1A C2A C3A Ir1A 4.4(6) . . . . ?
N1A Ir1A C3A C2A -2.6(4) . . . . ?
C12A Ir1A C3A C2A 96.5(4) . . . . ?
C11A Ir1A C3A C2A 132.3(4) . . . . ?
C10A Ir1A C3A C2A 168.1(4) . . . . ?
C14A Ir1A C3A C2A 173.9(4) . . . . ?
C13A Ir1A C3A C2A 91.7(6) . . . . ?
Cl1A Ir1A C3A C2A -87.9(4) . . . . ?
N1A Ir1A C3A C4A 177.5(4) . . . . ?
C12A Ir1A C3A C4A -83.4(4) . . . . ?
C11A Ir1A C3A C4A -47.5(4) . . . . ?
C10A Ir1A C3A C4A -11.7(5) . . . . ?
C14A Ir1A C3A C4A -5.9(7) . . . . ?
C13A Ir1A C3A C4A -88.1(6) . . . . ?
Cl1A Ir1A C3A C4A 92.2(4) . . . . ?
C2A C3A C4A C5A -46.9(7) . . . . ?
Ir1A C3A C4A C5A 132.9(5) . . . . ?
C2A C3A C4A C9A 132.1(6) . . . . ?
Ir1A C3A C4A C9A -48.0(6) . . . . ?
C9A C4A C5A C6A 1.3(8) . . . . ?
C3A C4A C5A C6A -179.6(5) . . . . ?
C4A C5A C6A C7A -0.1(9) . . . . ?
C5A C6A C7A C8A -2.1(9) . . . . ?
C6A C7A C8A C9A 3.0(9) . . . . ?
C7A C8A C9A C4A -1.8(9) . . . . ?
C5A C4A C9A C8A -0.4(8) . . . . ?
C3A C4A C9A C8A -179.5(5) . . . . ?
C3A Ir1A C10A C11A -68.2(4) . . . . ?
N1A Ir1A C10A C11A 72.6(8) . . . . ?
C12A Ir1A C10A C11A 38.2(3) . . . . ?
C14A Ir1A C10A C11A 116.2(5) . . . . ?
C13A Ir1A C10A C11A 81.3(3) . . . . ?
Cl1A Ir1A C10A C11A -164.3(3) . . . . ?
C3A Ir1A C10A C14A 175.5(3) . . . . ?
N1A Ir1A C10A C14A -43.6(9) . . . . ?
C12A Ir1A C10A C14A -78.1(3) . . . . ?
C11A Ir1A C10A C14A -116.2(5) . . . . ?
C13A Ir1A C10A C14A -35.0(3) . . . . ?
Cl1A Ir1A C10A C14A 79.5(3) . . . . ?
C3A Ir1A C10A C15A 52.1(6) . . . . ?
N1A Ir1A C10A C15A -167.1(6) . . . . ?
C12A Ir1A C10A C15A 158.5(6) . . . . ?
C11A Ir1A C10A C15A 120.3(6) . . . . ?
C14A Ir1A C10A C15A -123.4(7) . . . . ?
C13A Ir1A C10A C15A -158.4(6) . . . . ?
Cl1A Ir1A C10A C15A -44.0(5) . . . . ?
C14A C10A C11A C12A 3.9(6) . . . . ?
C15A C10A C11A C12A 172.6(5) . . . . ?
Ir1A C10A C11A C12A -61.4(4) . . . . ?
C14A C10A C11A C16A -170.2(5) . . . . ?
C15A C10A C11A C16A -1.5(9) . . . . ?
Ir1A C10A C11A C16A 124.5(6) . . . . ?
C14A C10A C11A Ir1A 65.2(4) . . . . ?
C15A C10A C11A Ir1A -126.0(5) . . . . ?
C3A Ir1A C11A C12A -121.3(3) . . . . ?
N1A Ir1A C11A C12A -43.3(4) . . . . ?
C10A Ir1A C11A C12A 117.1(5) . . . . ?
C14A Ir1A C11A C12A 79.2(3) . . . . ?
C13A Ir1A C11A C12A 39.0(3) . . . . ?
Cl1A Ir1A C11A C12A 141.0(3) . . . . ?
C3A Ir1A C11A C10A 121.6(3) . . . . ?
N1A Ir1A C11A C10A -160.4(3) . . . . ?
C12A Ir1A C11A C10A -117.1(5) . . . . ?
C14A Ir1A C11A C10A -37.9(3) . . . . ?
C13A Ir1A C11A C10A -78.1(3) . . . . ?
Cl1A Ir1A C11A C10A 23.9(4) . . . . ?
C3A Ir1A C11A C16A -0.8(5) . . . . ?
N1A Ir1A C11A C16A 77.1(6) . . . . ?
C12A Ir1A C11A C16A 120.5(7) . . . . ?
C10A Ir1A C11A C16A -122.5(7) . . . . ?
C14A Ir1A C11A C16A -160.3(6) . . . . ?
C13A Ir1A C11A C16A 159.5(6) . . . . ?
Cl1A Ir1A C11A C16A -98.5(5) . . . . ?
C10A C11A C12A C13A -5.2(6) . . . . ?
C16A C11A C12A C13A 169.0(5) . . . . ?
Ir1A C11A C12A C13A -67.4(4) . . . . ?
C10A C11A C12A C17A -174.3(5) . . . . ?
C16A C11A C12A C17A -0.1(9) . . . . ?
Ir1A C11A C12A C17A 123.4(5) . . . . ?
C10A C11A C12A Ir1A 62.3(4) . . . . ?
C16A C11A C12A Ir1A -123.6(5) . . . . ?
C3A Ir1A C12A C11A 68.5(4) . . . . ?
N1A Ir1A C12A C11A 150.2(3) . . . . ?
C10A Ir1A C12A C11A -38.1(3) . . . . ?
C14A Ir1A C12A C11A -80.4(3) . . . . ?
C13A Ir1A C12A C11A -115.1(5) . . . . ?
Cl1A Ir1A C12A C11A -101.0(5) . . . . ?
C3A Ir1A C12A C13A -176.5(3) . . . . ?
N1A Ir1A C12A C13A -94.8(3) . . . . ?
C11A Ir1A C12A C13A 115.1(5) . . . . ?
C10A Ir1A C12A C13A 76.9(3) . . . . ?
C14A Ir1A C12A C13A 34.7(3) . . . . ?
Cl1A Ir1A C12A C13A 14.1(6) . . . . ?
C3A Ir1A C12A C17A -50.9(6) . . . . ?
N1A Ir1A C12A C17A 30.8(6) . . . . ?
C11A Ir1A C12A C17A -119.3(7) . . . . ?
C10A Ir1A C12A C17A -157.5(6) . . . . ?
C14A Ir1A C12A C17A 160.3(6) . . . . ?
C13A Ir1A C12A C17A 125.6(7) . . . . ?
Cl1A Ir1A C12A C17A 139.7(4) . . . . ?
C11A C12A C13A C14A 4.6(6) . . . . ?
C17A C12A C13A C14A 173.4(5) . . . . ?
Ir1A C12A C13A C14A -59.7(4) . . . . ?
C11A C12A C13A C18A -173.2(5) . . . . ?
C17A C12A C13A C18A -4.4(8) . . . . ?
Ir1A C12A C13A C18A 122.5(5) . . . . ?
C11A C12A C13A Ir1A 64.3(4) . . . . ?
C17A C12A C13A Ir1A -126.9(6) . . . . ?
C3A Ir1A C13A C14A 126.9(5) . . . . ?
N1A Ir1A C13A C14A -145.3(3) . . . . ?
C12A Ir1A C13A C14A 119.9(5) . . . . ?
C11A Ir1A C13A C14A 80.6(3) . . . . ?
C10A Ir1A C13A C14A 36.9(3) . . . . ?
Cl1A Ir1A C13A C14A -53.5(3) . . . . ?
C3A Ir1A C13A C12A 7.0(6) . . . . ?
N1A Ir1A C13A C12A 94.8(3) . . . . ?
C11A Ir1A C13A C12A -39.3(3) . . . . ?
C10A Ir1A C13A C12A -83.0(4) . . . . ?
C14A Ir1A C13A C12A -119.9(5) . . . . ?
Cl1A Ir1A C13A C12A -173.4(3) . . . . ?
C3A Ir1A C13A C18A -109.6(6) . . . . ?
N1A Ir1A C13A C18A -21.8(5) . . . . ?
C12A Ir1A C13A C18A -116.6(6) . . . . ?
C11A Ir1A C13A C18A -155.9(6) . . . . ?
C10A Ir1A C13A C18A 160.3(6) . . . . ?
C14A Ir1A C13A C18A 123.5(7) . . . . ?
Cl1A Ir1A C13A C18A 70.0(5) . . . . ?
C12A C13A C14A C10A -2.1(6) . . . . ?
C18A C13A C14A C10A 175.6(5) . . . . ?
Ir1A C13A C14A C10A -58.1(4) . . . . ?
C12A C13A C14A C19A 179.0(5) . . . . ?
C18A C13A C14A C19A -3.3(9) . . . . ?
Ir1A C13A C14A C19A 123.0(6) . . . . ?
C12A C13A C14A Ir1A 56.0(4) . . . . ?
C18A C13A C14A Ir1A -126.3(5) . . . . ?
C11A C10A C14A C13A -1.0(6) . . . . ?
C15A C10A C14A C13A -169.9(5) . . . . ?
Ir1A C10A C14A C13A 61.0(4) . . . . ?
C11A C10A C14A C19A 177.9(5) . . . . ?
C15A C10A C14A C19A 9.1(9) . . . . ?
Ir1A C10A C14A C19A -120.0(5) . . . . ?
C11A C10A C14A Ir1A -62.1(4) . . . . ?
C15A C10A C14A Ir1A 129.1(5) . . . . ?
C3A Ir1A C14A C13A -128.4(4) . . . . ?
N1A Ir1A C14A C13A 47.1(4) . . . . ?
C12A Ir1A C14A C13A -37.2(3) . . . . ?
C11A Ir1A C14A C13A -80.9(3) . . . . ?
C10A Ir1A C14A C13A -119.8(5) . . . . ?
Cl1A Ir1A C14A C13A 134.3(3) . . . . ?
C3A Ir1A C14A C10A -8.6(6) . . . . ?
N1A Ir1A C14A C10A 166.9(3) . . . . ?
C12A Ir1A C14A C10A 82.5(4) . . . . ?
C11A Ir1A C14A C10A 38.9(3) . . . . ?
C13A Ir1A C14A C10A 119.8(5) . . . . ?
Cl1A Ir1A C14A C10A -105.9(3) . . . . ?
C3A Ir1A C14A C19A 107.8(6) . . . . ?
N1A Ir1A C14A C19A -76.7(6) . . . . ?
C12A Ir1A C14A C19A -161.0(6) . . . . ?
C11A Ir1A C14A C19A 155.3(6) . . . . ?
C10A Ir1A C14A C19A 116.4(6) . . . . ?
C13A Ir1A C14A C19A -123.8(7) . . . . ?
Cl1A Ir1A C14A C19A 10.5(5) . . . . ?
C1A N1A C20A C22A -49.1(7) . . . . ?
Ir1A N1A C20A C22A 123.3(4) . . . . ?
C1A N1A C20A C21A 76.2(6) . . . . ?
Ir1A N1A C20A C21A -111.4(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.354
_refine_diff_density_min         -1.658
_refine_diff_density_rms         0.195
_database_code_depnum_ccdc_archive 'CCDC 980296'
#######################################################################
#
#                 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_13003

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H27 Cl Ir N'
_chemical_formula_sum            'C20 H27 Cl Ir N'
_chemical_formula_weight         509.08

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'
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)/c

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                   8.1332(16)
_cell_length_b                   27.444(5)
_cell_length_c                   17.333(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.180(4)
_cell_angle_gamma                90.00
_cell_volume                     3853.1(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    947
_cell_measurement_theta_min      2.474
_cell_measurement_theta_max      25.239

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1984
_exptl_absorpt_coefficient_mu    7.068
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_process_details   
;
absorption correction based on 13914 reflections(SADABS);Rint 0.1631 before
correction and 0.0550 after.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32190
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         27.00
_reflns_number_total             8417
_reflns_number_gt                6657
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0202P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8417
_refine_ls_number_parameters     429
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.0739
_refine_ls_wR_factor_gt          0.0698
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_restrained_S_all      0.949
_refine_ls_shift/su_max          0.002
_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 0.86200(3) 0.477913(8) 0.775408(14) 0.01725(7) Uani 1 1 d . . .
Cl1 Cl 1.12819(18) 0.46290(6) 0.84161(10) 0.0275(4) Uani 1 1 d . . .
N1 N 0.8927(6) 0.55205(17) 0.8046(3) 0.0175(11) Uani 1 1 d . . .
C1 C 0.9805(7) 0.5764(2) 0.7609(3) 0.0216(14) Uani 1 1 d . . .
H1 H 1.0070 0.6095 0.7717 0.026 Uiso 1 1 calc R . .
C2 C 1.0384(7) 0.5521(2) 0.6947(4) 0.0209(14) Uani 1 1 d . . .
C3 C 0.9917(7) 0.5029(2) 0.6893(4) 0.0216(14) Uani 1 1 d . . .
C4 C 1.0508(7) 0.4777(2) 0.6274(4) 0.0272(15) Uani 1 1 d . . .
H4 H 1.0270 0.4440 0.6215 0.033 Uiso 1 1 calc R . .
C5 C 1.1436(8) 0.5006(3) 0.5741(4) 0.0323(17) Uani 1 1 d . . .
H5 H 1.1808 0.4823 0.5325 0.039 Uiso 1 1 calc R . .
C6 C 1.1826(8) 0.5500(3) 0.5811(4) 0.0365(19) Uani 1 1 d . . .
H6 H 1.2455 0.5654 0.5445 0.044 Uiso 1 1 calc R . .
C7 C 1.1292(7) 0.5760(2) 0.6413(4) 0.0267(15) Uani 1 1 d . . .
H7 H 1.1534 0.6098 0.6468 0.032 Uiso 1 1 calc R . .
C8 C 0.8265(8) 0.5727(2) 0.8737(4) 0.0254(15) Uani 1 1 d . . .
H8 H 0.7071 0.5636 0.8720 0.031 Uiso 1 1 calc R . .
C9 C 0.5962(7) 0.4710(2) 0.7628(4) 0.0190(13) Uani 1 1 d . . .
C10 C 0.6441(7) 0.4511(2) 0.8393(4) 0.0200(14) Uani 1 1 d . . .
C11 C 0.7520(7) 0.4119(2) 0.8292(4) 0.0235(15) Uani 1 1 d . . .
C12 C 0.7714(7) 0.4058(2) 0.7473(4) 0.0261(15) Uani 1 1 d . . .
C13 C 0.6682(7) 0.4414(2) 0.7064(4) 0.0206(14) Uani 1 1 d . . .
C14 C 0.4709(7) 0.5101(2) 0.7450(4) 0.0275(16) Uani 1 1 d . . .
H14A H 0.4781 0.5219 0.6921 0.041 Uiso 1 1 calc R . .
H14B H 0.4920 0.5371 0.7815 0.041 Uiso 1 1 calc R . .
H14C H 0.3602 0.4970 0.7497 0.041 Uiso 1 1 calc R . .
C15 C 0.5776(8) 0.4677(2) 0.9127(4) 0.0277(16) Uani 1 1 d . . .
H15A H 0.4773 0.4493 0.9208 0.042 Uiso 1 1 calc R . .
H15B H 0.5515 0.5025 0.9090 0.042 Uiso 1 1 calc R . .
H15C H 0.6605 0.4621 0.9565 0.042 Uiso 1 1 calc R . .
C16 C 0.8332(8) 0.3804(2) 0.8910(4) 0.0358(18) Uani 1 1 d . . .
H16A H 0.8236 0.3955 0.9417 0.054 Uiso 1 1 calc R . .
H16B H 0.9501 0.3764 0.8828 0.054 Uiso 1 1 calc R . .
H16C H 0.7794 0.3484 0.8894 0.054 Uiso 1 1 calc R . .
C17 C 0.8567(8) 0.3638(2) 0.7134(5) 0.042(2) Uani 1 1 d . . .
H17A H 0.8730 0.3708 0.6592 0.063 Uiso 1 1 calc R . .
H17B H 0.7891 0.3344 0.7162 0.063 Uiso 1 1 calc R . .
H17C H 0.9642 0.3586 0.7426 0.063 Uiso 1 1 calc R . .
C18 C 0.6317(8) 0.4449(2) 0.6201(4) 0.0332(17) Uani 1 1 d . . .
H18A H 0.5324 0.4260 0.6040 0.050 Uiso 1 1 calc R . .
H18B H 0.7253 0.4320 0.5946 0.050 Uiso 1 1 calc R . .
H18C H 0.6136 0.4791 0.6053 0.050 Uiso 1 1 calc R . .
C19 C 0.8380(8) 0.6284(2) 0.8789(4) 0.0275(16) Uani 1 1 d . . .
H19A H 0.9543 0.6382 0.8853 0.041 Uiso 1 1 calc R . .
H19B H 0.7824 0.6398 0.9235 0.041 Uiso 1 1 calc R . .
H19C H 0.7846 0.6428 0.8314 0.041 Uiso 1 1 calc R . .
C20 C 0.9138(9) 0.5498(2) 0.9449(4) 0.0348(17) Uani 1 1 d . . .
H20A H 0.9199 0.5145 0.9376 0.052 Uiso 1 1 calc R . .
H20B H 0.8528 0.5569 0.9898 0.052 Uiso 1 1 calc R . .
H20C H 1.0257 0.5632 0.9536 0.052 Uiso 1 1 calc R . .
Ir1A Ir 0.36673(3) 0.244375(8) 0.801866(14) 0.01672(7) Uani 1 1 d . . .
Cl1A Cl 0.63088(18) 0.25943(6) 0.87055(10) 0.0278(4) Uani 1 1 d . . .
N1A N 0.4002(6) 0.17158(17) 0.8357(3) 0.0202(11) Uani 1 1 d . . .
C1A C 0.4874(7) 0.1457(2) 0.7927(4) 0.0214(14) Uani 1 1 d . . .
H1A H 0.5151 0.1129 0.8055 0.026 Uiso 1 1 calc R . .
C2A C 0.5411(7) 0.1681(2) 0.7248(4) 0.0221(14) Uani 1 1 d . . .
C3A C 0.4948(7) 0.2171(2) 0.7161(3) 0.0201(13) Uani 1 1 d . . .
C4A C 0.5445(8) 0.2407(2) 0.6499(4) 0.0307(16) Uani 1 1 d . . .
H4A H 0.5188 0.2742 0.6422 0.037 Uiso 1 1 calc R . .
C5A C 0.6300(8) 0.2166(3) 0.5954(4) 0.0328(17) Uani 1 1 d . . .
H5A H 0.6605 0.2335 0.5511 0.039 Uiso 1 1 calc R . .
C6A C 0.6712(8) 0.1672(3) 0.6057(4) 0.0334(17) Uani 1 1 d . . .
H6A H 0.7273 0.1503 0.5681 0.040 Uiso 1 1 calc R . .
C7A C 0.6287(7) 0.1435(2) 0.6717(4) 0.0272(15) Uani 1 1 d . . .
H7A H 0.6596 0.1105 0.6806 0.033 Uiso 1 1 calc R . .
C8A C 0.3354(8) 0.1517(2) 0.9061(4) 0.0273(15) Uani 1 1 d . . .
H8A H 0.2177 0.1623 0.9057 0.033 Uiso 1 1 calc R . .
C9A C 0.2584(7) 0.3119(2) 0.8498(4) 0.0198(14) Uani 1 1 d . . .
C10A C 0.1527(7) 0.2733(2) 0.8633(4) 0.0220(14) Uani 1 1 d . . .
C11A C 0.1011(7) 0.2513(2) 0.7897(4) 0.0192(13) Uani 1 1 d . . .
C12A C 0.1715(7) 0.2788(2) 0.7309(4) 0.0210(14) Uani 1 1 d . . .
C13A C 0.2749(7) 0.3159(2) 0.7677(4) 0.0189(13) Uani 1 1 d . . .
C14A C 0.3457(7) 0.3451(2) 0.9088(4) 0.0250(15) Uani 1 1 d . . .
H14D H 0.2773 0.3740 0.9156 0.038 Uiso 1 1 calc R . .
H14E H 0.4515 0.3553 0.8911 0.038 Uiso 1 1 calc R . .
H14F H 0.3653 0.3279 0.9583 0.038 Uiso 1 1 calc R . .
C15A C 0.0890(8) 0.2606(2) 0.9388(4) 0.0283(16) Uani 1 1 d . . .
H15D H 0.1694 0.2706 0.9814 0.042 Uiso 1 1 calc R . .
H15E H 0.0716 0.2253 0.9413 0.042 Uiso 1 1 calc R . .
H15F H -0.0159 0.2774 0.9433 0.042 Uiso 1 1 calc R . .
C16A C -0.0264(7) 0.2123(2) 0.7761(4) 0.0273(15) Uani 1 1 d . . .
H16D H -0.0275 0.2005 0.7226 0.041 Uiso 1 1 calc R . .
H16E H -0.1352 0.2255 0.7846 0.041 Uiso 1 1 calc R . .
H16F H 0.0001 0.1852 0.8120 0.041 Uiso 1 1 calc R . .
C17A C 0.1321(8) 0.2722(2) 0.6446(4) 0.0270(15) Uani 1 1 d . . .
H17D H 0.0345 0.2915 0.6272 0.040 Uiso 1 1 calc R . .
H17E H 0.1102 0.2377 0.6333 0.040 Uiso 1 1 calc R . .
H17F H 0.2262 0.2830 0.6175 0.040 Uiso 1 1 calc R . .
C18A C 0.3590(8) 0.3562(2) 0.7284(4) 0.0279(16) Uani 1 1 d . . .
H18D H 0.3693 0.3473 0.6743 0.042 Uiso 1 1 calc R . .
H18E H 0.4690 0.3616 0.7550 0.042 Uiso 1 1 calc R . .
H18F H 0.2936 0.3861 0.7302 0.042 Uiso 1 1 calc R . .
C19A C 0.4290(9) 0.1739(2) 0.9777(4) 0.0386(19) Uani 1 1 d . . .
H19D H 0.5453 0.1641 0.9800 0.058 Uiso 1 1 calc R . .
H19E H 0.3810 0.1623 1.0242 0.058 Uiso 1 1 calc R . .
H19F H 0.4210 0.2095 0.9749 0.058 Uiso 1 1 calc R . .
C20A C 0.3379(8) 0.0962(2) 0.9115(4) 0.0344(17) Uani 1 1 d . . .
H20D H 0.2932 0.0823 0.8620 0.052 Uiso 1 1 calc R . .
H20E H 0.2704 0.0857 0.9525 0.052 Uiso 1 1 calc R . .
H20F H 0.4517 0.0850 0.9236 0.052 Uiso 1 1 calc R . .


_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 C3 2.024(6) . ?
Ir1 N1 2.106(5) . ?
Ir1 C13 2.140(6) . ?
Ir1 C12 2.151(6) . ?
Ir1 C9 2.162(6) . ?
Ir1 C11 2.258(6) . ?
Ir1 C10 2.294(6) . ?
Ir1 Cl1 2.3927(16) . ?
N1 C1 1.276(7) . ?
N1 C8 1.472(7) . ?
C1 C2 1.442(8) . ?
C1 H1 0.9500 . ?
C2 C7 1.399(8) . ?
C2 C3 1.404(8) . ?
C3 C4 1.397(8) . ?
C4 C5 1.394(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.367(9) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C20 1.504(8) . ?
C8 C19 1.532(8) . ?
C8 H8 1.0000 . ?
C9 C13 1.436(8) . ?
C9 C10 1.455(8) . ?
C9 C14 1.493(8) . ?
C10 C11 1.408(8) . ?
C10 C15 1.498(8) . ?
C11 C12 1.453(9) . ?
C11 C16 1.485(8) . ?
C12 C13 1.433(8) . ?
C12 C17 1.494(8) . ?
C13 C18 1.501(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
Ir1A C3A 2.034(6) . ?
Ir1A N1A 2.093(5) . ?
Ir1A C12A 2.139(6) . ?
Ir1A C11A 2.160(6) . ?
Ir1A C13A 2.164(6) . ?
Ir1A C9A 2.243(5) . ?
Ir1A C10A 2.265(6) . ?
Ir1A Cl1A 2.3962(16) . ?
N1A C1A 1.288(7) . ?
N1A C8A 1.478(7) . ?
C1A C2A 1.431(8) . ?
C1A H1A 0.9500 . ?
C2A C7A 1.389(8) . ?
C2A C3A 1.399(8) . ?
C3A C4A 1.408(8) . ?
C4A C5A 1.390(9) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.403(9) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.386(9) . ?
C6A H6A 0.9500 . ?
C7A H7A 0.9500 . ?
C8A C19A 1.523(9) . ?
C8A C20A 1.525(8) . ?
C8A H8A 1.0000 . ?
C9A C10A 1.397(8) . ?
C9A C13A 1.446(8) . ?
C9A C14A 1.501(8) . ?
C10A C11A 1.439(8) . ?
C10A C15A 1.492(8) . ?
C11A C12A 1.429(8) . ?
C11A C16A 1.495(8) . ?
C12A C13A 1.433(8) . ?
C12A C17A 1.511(8) . ?
C13A C18A 1.496(8) . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?

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
C3 Ir1 N1 78.0(2) . . ?
C3 Ir1 C13 98.8(2) . . ?
N1 Ir1 C13 130.7(2) . . ?
C3 Ir1 C12 109.6(2) . . ?
N1 Ir1 C12 166.8(2) . . ?
C13 Ir1 C12 39.0(2) . . ?
C3 Ir1 C9 122.6(2) . . ?
N1 Ir1 C9 101.8(2) . . ?
C13 Ir1 C9 39.0(2) . . ?
C12 Ir1 C9 65.0(2) . . ?
C3 Ir1 C11 146.0(2) . . ?
N1 Ir1 C11 135.9(2) . . ?
C13 Ir1 C11 63.7(2) . . ?
C12 Ir1 C11 38.4(2) . . ?
C9 Ir1 C11 62.7(2) . . ?
C3 Ir1 C10 160.3(2) . . ?
N1 Ir1 C10 105.89(19) . . ?
C13 Ir1 C10 63.8(2) . . ?
C12 Ir1 C10 63.3(2) . . ?
C9 Ir1 C10 38.0(2) . . ?
C11 Ir1 C10 36.0(2) . . ?
C3 Ir1 Cl1 84.42(16) . . ?
N1 Ir1 Cl1 88.22(13) . . ?
C13 Ir1 Cl1 140.95(17) . . ?
C12 Ir1 Cl1 103.12(17) . . ?
C9 Ir1 Cl1 152.48(16) . . ?
C11 Ir1 Cl1 92.23(16) . . ?
C10 Ir1 Cl1 114.71(15) . . ?
C1 N1 C8 123.2(5) . . ?
C1 N1 Ir1 115.1(4) . . ?
C8 N1 Ir1 121.6(4) . . ?
N1 C1 C2 118.1(6) . . ?
N1 C1 H1 121.0 . . ?
C2 C1 H1 121.0 . . ?
C7 C2 C3 124.2(6) . . ?
C7 C2 C1 122.7(6) . . ?
C3 C2 C1 113.1(5) . . ?
C4 C3 C2 114.7(6) . . ?
C4 C3 Ir1 129.6(5) . . ?
C2 C3 Ir1 115.6(4) . . ?
C5 C4 C3 122.1(6) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 120.8(6) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 119.3(6) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C2 118.9(6) . . ?
C6 C7 H7 120.5 . . ?
C2 C7 H7 120.5 . . ?
N1 C8 C20 109.0(5) . . ?
N1 C8 C19 114.0(5) . . ?
C20 C8 C19 110.3(5) . . ?
N1 C8 H8 107.8 . . ?
C20 C8 H8 107.8 . . ?
C19 C8 H8 107.8 . . ?
C13 C9 C10 108.4(5) . . ?
C13 C9 C14 125.4(6) . . ?
C10 C9 C14 125.5(6) . . ?
C13 C9 Ir1 69.7(3) . . ?
C10 C9 Ir1 76.0(3) . . ?
C14 C9 Ir1 128.0(4) . . ?
C11 C10 C9 107.0(5) . . ?
C11 C10 C15 127.9(6) . . ?
C9 C10 C15 124.9(5) . . ?
C11 C10 Ir1 70.6(3) . . ?
C9 C10 Ir1 66.1(3) . . ?
C15 C10 Ir1 131.8(4) . . ?
C10 C11 C12 109.5(5) . . ?
C10 C11 C16 126.6(6) . . ?
C12 C11 C16 123.9(6) . . ?
C10 C11 Ir1 73.4(3) . . ?
C12 C11 Ir1 66.8(3) . . ?
C16 C11 Ir1 126.8(4) . . ?
C13 C12 C11 107.2(5) . . ?
C13 C12 C17 127.2(6) . . ?
C11 C12 C17 124.6(6) . . ?
C13 C12 Ir1 70.0(3) . . ?
C11 C12 Ir1 74.8(3) . . ?
C17 C12 Ir1 129.6(4) . . ?
C12 C13 C9 107.8(5) . . ?
C12 C13 C18 126.2(6) . . ?
C9 C13 C18 125.9(6) . . ?
C12 C13 Ir1 70.9(3) . . ?
C9 C13 Ir1 71.3(3) . . ?
C18 C13 Ir1 126.6(4) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 C19 H19A 109.5 . . ?
C8 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C8 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C8 C20 H20A 109.5 . . ?
C8 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C8 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C3A Ir1A N1A 77.9(2) . . ?
C3A Ir1A C12A 98.3(2) . . ?
N1A Ir1A C12A 130.8(2) . . ?
C3A Ir1A C11A 122.4(2) . . ?
N1A Ir1A C11A 102.4(2) . . ?
C12A Ir1A C11A 38.8(2) . . ?
C3A Ir1A C13A 108.7(2) . . ?
N1A Ir1A C13A 167.3(2) . . ?
C12A Ir1A C13A 38.9(2) . . ?
C11A Ir1A C13A 64.9(2) . . ?
C3A Ir1A C9A 145.0(2) . . ?
N1A Ir1A C9A 136.9(2) . . ?
C12A Ir1A C9A 63.4(2) . . ?
C11A Ir1A C9A 62.6(2) . . ?
C13A Ir1A C9A 38.3(2) . . ?
C3A Ir1A C10A 159.9(2) . . ?
N1A Ir1A C10A 106.8(2) . . ?
C12A Ir1A C10A 63.5(2) . . ?
C11A Ir1A C10A 37.9(2) . . ?
C13A Ir1A C10A 63.3(2) . . ?
C9A Ir1A C10A 36.1(2) . . ?
C3A Ir1A Cl1A 86.06(17) . . ?
N1A Ir1A Cl1A 86.40(14) . . ?
C12A Ir1A Cl1A 142.69(17) . . ?
C11A Ir1A Cl1A 151.30(16) . . ?
C13A Ir1A Cl1A 104.56(16) . . ?
C9A Ir1A Cl1A 92.19(15) . . ?
C10A Ir1A Cl1A 113.48(16) . . ?
C1A N1A C8A 122.0(5) . . ?
C1A N1A Ir1A 115.4(4) . . ?
C8A N1A Ir1A 122.5(4) . . ?
N1A C1A C2A 117.6(6) . . ?
N1A C1A H1A 121.2 . . ?
C2A C1A H1A 121.2 . . ?
C7A C2A C3A 123.0(6) . . ?
C7A C2A C1A 123.2(6) . . ?
C3A C2A C1A 113.8(5) . . ?
C2A C3A C4A 115.8(6) . . ?
C2A C3A Ir1A 115.2(4) . . ?
C4A C3A Ir1A 129.0(5) . . ?
C5A C4A C3A 122.1(6) . . ?
C5A C4A H4A 118.9 . . ?
C3A C4A H4A 118.9 . . ?
C4A C5A C6A 120.1(6) . . ?
C4A C5A H5A 119.9 . . ?
C6A C5A H5A 119.9 . . ?
C7A C6A C5A 118.9(6) . . ?
C7A C6A H6A 120.5 . . ?
C5A C6A H6A 120.5 . . ?
C6A C7A C2A 120.0(6) . . ?
C6A C7A H7A 120.0 . . ?
C2A C7A H7A 120.0 . . ?
N1A C8A C19A 109.6(5) . . ?
N1A C8A C20A 114.6(5) . . ?
C19A C8A C20A 110.3(5) . . ?
N1A C8A H8A 107.4 . . ?
C19A C8A H8A 107.4 . . ?
C20A C8A H8A 107.4 . . ?
C10A C9A C13A 109.7(5) . . ?
C10A C9A C14A 127.3(6) . . ?
C13A C9A C14A 123.0(5) . . ?
C10A C9A Ir1A 72.8(3) . . ?
C13A C9A Ir1A 67.9(3) . . ?
C14A C9A Ir1A 125.2(4) . . ?
C9A C10A C11A 107.6(5) . . ?
C9A C10A C15A 126.4(6) . . ?
C11A C10A C15A 125.6(6) . . ?
C9A C10A Ir1A 71.1(3) . . ?
C11A C10A Ir1A 67.1(3) . . ?
C15A C10A Ir1A 132.3(4) . . ?
C12A C11A C10A 107.9(5) . . ?
C12A C11A C16A 125.6(6) . . ?
C10A C11A C16A 125.7(6) . . ?
C12A C11A Ir1A 69.8(3) . . ?
C10A C11A Ir1A 75.0(3) . . ?
C16A C11A Ir1A 128.7(4) . . ?
C11A C12A C13A 108.3(5) . . ?
C11A C12A C17A 125.5(5) . . ?
C13A C12A C17A 126.1(6) . . ?
C11A C12A Ir1A 71.4(3) . . ?
C13A C12A Ir1A 71.5(3) . . ?
C17A C12A Ir1A 126.6(4) . . ?
C12A C13A C9A 106.3(5) . . ?
C12A C13A C18A 126.7(6) . . ?
C9A C13A C18A 126.2(5) . . ?
C12A C13A Ir1A 69.6(3) . . ?
C9A C13A Ir1A 73.8(3) . . ?
C18A C13A Ir1A 129.4(4) . . ?
C9A C14A H14D 109.5 . . ?
C9A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C9A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C10A C15A H15D 109.5 . . ?
C10A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C10A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C11A C16A H16D 109.5 . . ?
C11A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C11A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C12A C17A H17D 109.5 . . ?
C12A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C12A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C13A C18A H18D 109.5 . . ?
C13A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C13A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C8A C19A H19D 109.5 . . ?
C8A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C8A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C8A C20A H20D 109.5 . . ?
C8A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C8A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 Ir1 N1 C1 -3.8(4) . . . . ?
C13 Ir1 N1 C1 -95.1(5) . . . . ?
C12 Ir1 N1 C1 -129.9(10) . . . . ?
C9 Ir1 N1 C1 -124.9(4) . . . . ?
C11 Ir1 N1 C1 172.3(4) . . . . ?
C10 Ir1 N1 C1 -163.9(4) . . . . ?
Cl1 Ir1 N1 C1 80.9(4) . . . . ?
C3 Ir1 N1 C8 -179.7(5) . . . . ?
C13 Ir1 N1 C8 89.1(5) . . . . ?
C12 Ir1 N1 C8 54.2(11) . . . . ?
C9 Ir1 N1 C8 59.2(5) . . . . ?
C11 Ir1 N1 C8 -3.6(6) . . . . ?
C10 Ir1 N1 C8 20.2(5) . . . . ?
Cl1 Ir1 N1 C8 -95.0(4) . . . . ?
C8 N1 C1 C2 180.0(5) . . . . ?
Ir1 N1 C1 C2 4.2(7) . . . . ?
N1 C1 C2 C7 177.1(6) . . . . ?
N1 C1 C2 C3 -1.8(8) . . . . ?
C7 C2 C3 C4 3.3(9) . . . . ?
C1 C2 C3 C4 -177.8(5) . . . . ?
C7 C2 C3 Ir1 179.6(5) . . . . ?
C1 C2 C3 Ir1 -1.5(7) . . . . ?
N1 Ir1 C3 C4 178.3(6) . . . . ?
C13 Ir1 C3 C4 -51.8(6) . . . . ?
C12 Ir1 C3 C4 -13.0(6) . . . . ?
C9 Ir1 C3 C4 -85.3(6) . . . . ?
C11 Ir1 C3 C4 3.2(8) . . . . ?
C10 Ir1 C3 C4 -78.1(9) . . . . ?
Cl1 Ir1 C3 C4 88.9(5) . . . . ?
N1 Ir1 C3 C2 2.7(4) . . . . ?
C13 Ir1 C3 C2 132.6(4) . . . . ?
C12 Ir1 C3 C2 171.4(4) . . . . ?
C9 Ir1 C3 C2 99.1(5) . . . . ?
C11 Ir1 C3 C2 -172.4(4) . . . . ?
C10 Ir1 C3 C2 106.3(7) . . . . ?
Cl1 Ir1 C3 C2 -86.7(4) . . . . ?
C2 C3 C4 C5 -2.2(9) . . . . ?
Ir1 C3 C4 C5 -177.9(5) . . . . ?
C3 C4 C5 C6 0.6(10) . . . . ?
C4 C5 C6 C7 0.3(10) . . . . ?
C5 C6 C7 C2 0.7(9) . . . . ?
C3 C2 C7 C6 -2.7(10) . . . . ?
C1 C2 C7 C6 178.5(6) . . . . ?
C1 N1 C8 C20 -110.6(6) . . . . ?
Ir1 N1 C8 C20 64.9(6) . . . . ?
C1 N1 C8 C19 13.1(8) . . . . ?
Ir1 N1 C8 C19 -171.3(4) . . . . ?
C3 Ir1 C9 C13 59.9(4) . . . . ?
N1 Ir1 C9 C13 143.1(3) . . . . ?
C12 Ir1 C9 C13 -38.1(3) . . . . ?
C11 Ir1 C9 C13 -81.0(4) . . . . ?
C10 Ir1 C9 C13 -116.1(5) . . . . ?
Cl1 Ir1 C9 C13 -107.5(4) . . . . ?
C3 Ir1 C9 C10 176.1(3) . . . . ?
N1 Ir1 C9 C10 -100.8(3) . . . . ?
C13 Ir1 C9 C10 116.1(5) . . . . ?
C12 Ir1 C9 C10 78.0(4) . . . . ?
C11 Ir1 C9 C10 35.1(3) . . . . ?
Cl1 Ir1 C9 C10 8.6(6) . . . . ?
C3 Ir1 C9 C14 -59.6(6) . . . . ?
N1 Ir1 C9 C14 23.5(6) . . . . ?
C13 Ir1 C9 C14 -119.6(7) . . . . ?
C12 Ir1 C9 C14 -157.7(6) . . . . ?
C11 Ir1 C9 C14 159.4(6) . . . . ?
C10 Ir1 C9 C14 124.3(7) . . . . ?
Cl1 Ir1 C9 C14 132.9(5) . . . . ?
C13 C9 C10 C11 3.6(6) . . . . ?
C14 C9 C10 C11 174.1(5) . . . . ?
Ir1 C9 C10 C11 -58.9(4) . . . . ?
C13 C9 C10 C15 -172.0(5) . . . . ?
C14 C9 C10 C15 -1.5(9) . . . . ?
Ir1 C9 C10 C15 125.4(5) . . . . ?
C13 C9 C10 Ir1 62.6(4) . . . . ?
C14 C9 C10 Ir1 -127.0(6) . . . . ?
C3 Ir1 C10 C11 109.8(7) . . . . ?
N1 Ir1 C10 C11 -151.4(4) . . . . ?
C13 Ir1 C10 C11 80.6(4) . . . . ?
C12 Ir1 C10 C11 36.8(4) . . . . ?
C9 Ir1 C10 C11 119.7(5) . . . . ?
Cl1 Ir1 C10 C11 -55.9(4) . . . . ?
C3 Ir1 C10 C9 -9.9(8) . . . . ?
N1 Ir1 C10 C9 88.9(3) . . . . ?
C13 Ir1 C10 C9 -39.1(3) . . . . ?
C12 Ir1 C10 C9 -82.9(4) . . . . ?
C11 Ir1 C10 C9 -119.7(5) . . . . ?
Cl1 Ir1 C10 C9 -175.6(3) . . . . ?
C3 Ir1 C10 C15 -126.2(7) . . . . ?
N1 Ir1 C10 C15 -27.4(6) . . . . ?
C13 Ir1 C10 C15 -155.4(6) . . . . ?
C12 Ir1 C10 C15 160.8(7) . . . . ?
C9 Ir1 C10 C15 -116.3(7) . . . . ?
C11 Ir1 C10 C15 124.0(7) . . . . ?
Cl1 Ir1 C10 C15 68.1(6) . . . . ?
C9 C10 C11 C12 -1.1(6) . . . . ?
C15 C10 C11 C12 174.3(5) . . . . ?
Ir1 C10 C11 C12 -57.3(4) . . . . ?
C9 C10 C11 C16 180.0(6) . . . . ?
C15 C10 C11 C16 -4.6(10) . . . . ?
Ir1 C10 C11 C16 123.8(6) . . . . ?
C9 C10 C11 Ir1 56.1(4) . . . . ?
C15 C10 C11 Ir1 -128.4(6) . . . . ?
C3 Ir1 C11 C10 -145.5(4) . . . . ?
N1 Ir1 C11 C10 41.4(5) . . . . ?
C13 Ir1 C11 C10 -80.9(4) . . . . ?
C12 Ir1 C11 C10 -120.4(5) . . . . ?
C9 Ir1 C11 C10 -37.0(3) . . . . ?
Cl1 Ir1 C11 C10 131.1(3) . . . . ?
C3 Ir1 C11 C12 -25.1(6) . . . . ?
N1 Ir1 C11 C12 161.8(3) . . . . ?
C13 Ir1 C11 C12 39.5(3) . . . . ?
C9 Ir1 C11 C12 83.4(4) . . . . ?
C10 Ir1 C11 C12 120.4(5) . . . . ?
Cl1 Ir1 C11 C12 -108.5(3) . . . . ?
C3 Ir1 C11 C16 90.8(7) . . . . ?
N1 Ir1 C11 C16 -82.3(6) . . . . ?
C13 Ir1 C11 C16 155.4(7) . . . . ?
C12 Ir1 C11 C16 115.9(7) . . . . ?
C9 Ir1 C11 C16 -160.7(7) . . . . ?
C10 Ir1 C11 C16 -123.7(8) . . . . ?
Cl1 Ir1 C11 C16 7.5(6) . . . . ?
C10 C11 C12 C13 -1.8(7) . . . . ?
C16 C11 C12 C13 177.2(5) . . . . ?
Ir1 C11 C12 C13 -63.0(4) . . . . ?
C10 C11 C12 C17 -170.8(6) . . . . ?
C16 C11 C12 C17 8.1(9) . . . . ?
Ir1 C11 C12 C17 128.0(6) . . . . ?
C10 C11 C12 Ir1 61.2(4) . . . . ?
C16 C11 C12 Ir1 -119.8(6) . . . . ?
C3 Ir1 C12 C13 -79.5(4) . . . . ?
N1 Ir1 C12 C13 43.5(11) . . . . ?
C9 Ir1 C12 C13 38.1(3) . . . . ?
C11 Ir1 C12 C13 115.1(5) . . . . ?
C10 Ir1 C12 C13 80.5(4) . . . . ?
Cl1 Ir1 C12 C13 -168.2(3) . . . . ?
C3 Ir1 C12 C11 165.4(3) . . . . ?
N1 Ir1 C12 C11 -71.6(11) . . . . ?
C13 Ir1 C12 C11 -115.1(5) . . . . ?
C9 Ir1 C12 C11 -76.9(4) . . . . ?
C10 Ir1 C12 C11 -34.6(3) . . . . ?
Cl1 Ir1 C12 C11 76.7(3) . . . . ?
C3 Ir1 C12 C17 42.7(7) . . . . ?
N1 Ir1 C12 C17 165.8(8) . . . . ?
C13 Ir1 C12 C17 122.3(8) . . . . ?
C9 Ir1 C12 C17 160.4(7) . . . . ?
C11 Ir1 C12 C17 -122.7(8) . . . . ?
C10 Ir1 C12 C17 -157.3(7) . . . . ?
Cl1 Ir1 C12 C17 -46.0(7) . . . . ?
C11 C12 C13 C9 4.0(6) . . . . ?
C17 C12 C13 C9 172.7(6) . . . . ?
Ir1 C12 C13 C9 -62.2(4) . . . . ?
C11 C12 C13 C18 -171.9(6) . . . . ?
C17 C12 C13 C18 -3.2(10) . . . . ?
Ir1 C12 C13 C18 122.0(6) . . . . ?
C11 C12 C13 Ir1 66.2(4) . . . . ?
C17 C12 C13 Ir1 -125.1(6) . . . . ?
C10 C9 C13 C12 -4.7(6) . . . . ?
C14 C9 C13 C12 -175.2(5) . . . . ?
Ir1 C9 C13 C12 61.9(4) . . . . ?
C10 C9 C13 C18 171.1(5) . . . . ?
C14 C9 C13 C18 0.6(9) . . . . ?
Ir1 C9 C13 C18 -122.2(6) . . . . ?
C10 C9 C13 Ir1 -66.7(4) . . . . ?
C14 C9 C13 Ir1 122.8(6) . . . . ?
C3 Ir1 C13 C12 110.4(4) . . . . ?
N1 Ir1 C13 C12 -168.0(3) . . . . ?
C9 Ir1 C13 C12 -117.2(5) . . . . ?
C11 Ir1 C13 C12 -38.8(3) . . . . ?
C10 Ir1 C13 C12 -79.2(4) . . . . ?
Cl1 Ir1 C13 C12 18.4(5) . . . . ?
C3 Ir1 C13 C9 -132.4(4) . . . . ?
N1 Ir1 C13 C9 -50.8(4) . . . . ?
C12 Ir1 C13 C9 117.2(5) . . . . ?
C11 Ir1 C13 C9 78.4(4) . . . . ?
C10 Ir1 C13 C9 38.0(3) . . . . ?
Cl1 Ir1 C13 C9 135.6(3) . . . . ?
C3 Ir1 C13 C18 -11.1(6) . . . . ?
N1 Ir1 C13 C18 70.5(6) . . . . ?
C12 Ir1 C13 C18 -121.5(7) . . . . ?
C9 Ir1 C13 C18 121.3(7) . . . . ?
C11 Ir1 C13 C18 -160.3(6) . . . . ?
C10 Ir1 C13 C18 159.3(6) . . . . ?
Cl1 Ir1 C13 C18 -103.1(5) . . . . ?
C3A Ir1A N1A C1A 3.5(4) . . . . ?
C12A Ir1A N1A C1A 94.1(5) . . . . ?
C11A Ir1A N1A C1A 124.4(4) . . . . ?
C13A Ir1A N1A C1A 126.4(9) . . . . ?
C9A Ir1A N1A C1A -172.6(4) . . . . ?
C10A Ir1A N1A C1A 163.3(4) . . . . ?
Cl1A Ir1A N1A C1A -83.2(4) . . . . ?
C3A Ir1A N1A C8A -179.3(5) . . . . ?
C12A Ir1A N1A C8A -88.7(5) . . . . ?
C11A Ir1A N1A C8A -58.5(5) . . . . ?
C13A Ir1A N1A C8A -56.4(12) . . . . ?
C9A Ir1A N1A C8A 4.6(6) . . . . ?
C10A Ir1A N1A C8A -19.5(5) . . . . ?
Cl1A Ir1A N1A C8A 93.9(4) . . . . ?
C8A N1A C1A C2A 178.7(5) . . . . ?
Ir1A N1A C1A C2A -4.2(7) . . . . ?
N1A C1A C2A C7A -176.8(6) . . . . ?
N1A C1A C2A C3A 2.3(8) . . . . ?
C7A C2A C3A C4A -0.7(9) . . . . ?
C1A C2A C3A C4A -179.8(5) . . . . ?
C7A C2A C3A Ir1A 179.9(5) . . . . ?
C1A C2A C3A Ir1A 0.8(7) . . . . ?
N1A Ir1A C3A C2A -2.2(4) . . . . ?
C12A Ir1A C3A C2A -132.3(5) . . . . ?
C11A Ir1A C3A C2A -99.4(5) . . . . ?
C13A Ir1A C3A C2A -171.0(4) . . . . ?
C9A Ir1A C3A C2A 173.2(4) . . . . ?
C10A Ir1A C3A C2A -108.2(7) . . . . ?
Cl1A Ir1A C3A C2A 85.0(4) . . . . ?
N1A Ir1A C3A C4A 178.5(6) . . . . ?
C12A Ir1A C3A C4A 48.4(6) . . . . ?
C11A Ir1A C3A C4A 81.3(6) . . . . ?
C13A Ir1A C3A C4A 9.7(6) . . . . ?
C9A Ir1A C3A C4A -6.1(8) . . . . ?
C10A Ir1A C3A C4A 72.5(9) . . . . ?
Cl1A Ir1A C3A C4A -94.3(6) . . . . ?
C2A C3A C4A C5A 1.8(9) . . . . ?
Ir1A C3A C4A C5A -178.9(5) . . . . ?
C3A C4A C5A C6A -0.7(10) . . . . ?
C4A C5A C6A C7A -1.5(10) . . . . ?
C5A C6A C7A C2A 2.5(10) . . . . ?
C3A C2A C7A C6A -1.4(10) . . . . ?
C1A C2A C7A C6A 177.6(6) . . . . ?
C1A N1A C8A C19A 108.5(7) . . . . ?
Ir1A N1A C8A C19A -68.5(6) . . . . ?
C1A N1A C8A C20A -16.1(8) . . . . ?
Ir1A N1A C8A C20A 166.9(4) . . . . ?
C3A Ir1A C9A C10A 145.1(4) . . . . ?
N1A Ir1A C9A C10A -41.6(5) . . . . ?
C12A Ir1A C9A C10A 80.8(4) . . . . ?
C11A Ir1A C9A C10A 37.0(4) . . . . ?
C13A Ir1A C9A C10A 120.4(5) . . . . ?
Cl1A Ir1A C9A C10A -128.6(3) . . . . ?
C3A Ir1A C9A C13A 24.7(5) . . . . ?
N1A Ir1A C9A C13A -162.0(3) . . . . ?
C12A Ir1A C9A C13A -39.6(3) . . . . ?
C11A Ir1A C9A C13A -83.4(4) . . . . ?
C10A Ir1A C9A C13A -120.4(5) . . . . ?
Cl1A Ir1A C9A C13A 111.0(3) . . . . ?
C3A Ir1A C9A C14A -90.9(6) . . . . ?
N1A Ir1A C9A C14A 82.4(6) . . . . ?
C12A Ir1A C9A C14A -155.2(6) . . . . ?
C11A Ir1A C9A C14A 161.0(6) . . . . ?
C13A Ir1A C9A C14A -115.6(7) . . . . ?
C10A Ir1A C9A C14A 124.0(7) . . . . ?
Cl1A Ir1A C9A C14A -4.6(5) . . . . ?
C13A C9A C10A C11A 0.8(7) . . . . ?
C14A C9A C10A C11A -178.9(5) . . . . ?
Ir1A C9A C10A C11A -57.3(4) . . . . ?
C13A C9A C10A C15A -172.8(6) . . . . ?
C14A C9A C10A C15A 7.5(10) . . . . ?
Ir1A C9A C10A C15A 129.1(6) . . . . ?
C13A C9A C10A Ir1A 58.1(4) . . . . ?
C14A C9A C10A Ir1A -121.6(6) . . . . ?
C3A Ir1A C10A C9A -107.3(7) . . . . ?
N1A Ir1A C10A C9A 151.7(3) . . . . ?
C12A Ir1A C10A C9A -80.5(4) . . . . ?
C11A Ir1A C10A C9A -119.5(5) . . . . ?
C13A Ir1A C10A C9A -36.7(3) . . . . ?
Cl1A Ir1A C10A C9A 58.3(4) . . . . ?
C3A Ir1A C10A C11A 12.2(8) . . . . ?
N1A Ir1A C10A C11A -88.7(4) . . . . ?
C12A Ir1A C10A C11A 39.0(3) . . . . ?
C13A Ir1A C10A C11A 82.8(4) . . . . ?
C9A Ir1A C10A C11A 119.5(5) . . . . ?
Cl1A Ir1A C10A C11A 177.8(3) . . . . ?
C3A Ir1A C10A C15A 130.3(7) . . . . ?
N1A Ir1A C10A C15A 29.3(6) . . . . ?
C12A Ir1A C10A C15A 157.1(7) . . . . ?
C11A Ir1A C10A C15A 118.1(7) . . . . ?
C13A Ir1A C10A C15A -159.1(7) . . . . ?
C9A Ir1A C10A C15A -122.4(7) . . . . ?
Cl1A Ir1A C10A C15A -64.1(6) . . . . ?
C9A C10A C11A C12A -2.7(7) . . . . ?
C15A C10A C11A C12A 171.0(6) . . . . ?
Ir1A C10A C11A C12A -62.4(4) . . . . ?
C9A C10A C11A C16A -173.0(5) . . . . ?
C15A C10A C11A C16A 0.6(10) . . . . ?
Ir1A C10A C11A C16A 127.2(6) . . . . ?
C9A C10A C11A Ir1A 59.8(4) . . . . ?
C15A C10A C11A Ir1A -126.6(6) . . . . ?
C3A Ir1A C11A C12A -59.1(4) . . . . ?
N1A Ir1A C11A C12A -142.5(3) . . . . ?
C13A Ir1A C11A C12A 38.0(3) . . . . ?
C9A Ir1A C11A C12A 80.7(4) . . . . ?
C10A Ir1A C11A C12A 116.0(5) . . . . ?
Cl1A Ir1A C11A C12A 111.9(4) . . . . ?
C3A Ir1A C11A C10A -175.1(3) . . . . ?
N1A Ir1A C11A C10A 101.5(4) . . . . ?
C12A Ir1A C11A C10A -116.0(5) . . . . ?
C13A Ir1A C11A C10A -78.0(4) . . . . ?
C9A Ir1A C11A C10A -35.3(3) . . . . ?
Cl1A Ir1A C11A C10A -4.1(6) . . . . ?
C3A Ir1A C11A C16A 60.9(6) . . . . ?
N1A Ir1A C11A C16A -22.6(6) . . . . ?
C12A Ir1A C11A C16A 120.0(7) . . . . ?
C13A Ir1A C11A C16A 157.9(6) . . . . ?
C9A Ir1A C11A C16A -159.3(6) . . . . ?
C10A Ir1A C11A C16A -124.0(7) . . . . ?
Cl1A Ir1A C11A C16A -128.2(5) . . . . ?
C10A C11A C12A C13A 3.5(6) . . . . ?
C16A C11A C12A C13A 173.9(5) . . . . ?
Ir1A C11A C12A C13A -62.4(4) . . . . ?
C10A C11A C12A C17A -172.0(5) . . . . ?
C16A C11A C12A C17A -1.6(9) . . . . ?
Ir1A C11A C12A C17A 122.2(6) . . . . ?
C10A C11A C12A Ir1A 65.9(4) . . . . ?
C16A C11A C12A Ir1A -123.7(6) . . . . ?
C3A Ir1A C12A C11A 132.9(3) . . . . ?
N1A Ir1A C12A C11A 51.7(4) . . . . ?
C13A Ir1A C12A C11A -117.5(5) . . . . ?
C9A Ir1A C12A C11A -78.6(4) . . . . ?
C10A Ir1A C12A C11A -38.1(3) . . . . ?
Cl1A Ir1A C12A C11A -132.7(3) . . . . ?
C3A Ir1A C12A C13A -109.6(4) . . . . ?
N1A Ir1A C12A C13A 169.2(3) . . . . ?
C11A Ir1A C12A C13A 117.5(5) . . . . ?
C9A Ir1A C12A C13A 38.9(3) . . . . ?
C10A Ir1A C12A C13A 79.5(4) . . . . ?
Cl1A Ir1A C12A C13A -15.1(5) . . . . ?
C3A Ir1A C12A C17A 12.1(6) . . . . ?
N1A Ir1A C12A C17A -69.1(6) . . . . ?
C11A Ir1A C12A C17A -120.8(7) . . . . ?
C13A Ir1A C12A C17A 121.7(7) . . . . ?
C9A Ir1A C12A C17A 160.6(6) . . . . ?
C10A Ir1A C12A C17A -158.9(6) . . . . ?
Cl1A Ir1A C12A C17A 106.5(5) . . . . ?
C11A C12A C13A C9A -3.0(6) . . . . ?
C17A C12A C13A C9A 172.5(5) . . . . ?
Ir1A C12A C13A C9A -65.3(4) . . . . ?
C11A C12A C13A C18A -173.2(5) . . . . ?
C17A C12A C13A C18A 2.3(9) . . . . ?
Ir1A C12A C13A C18A 124.6(6) . . . . ?
C11A C12A C13A Ir1A 62.3(4) . . . . ?
C17A C12A C13A Ir1A -122.3(6) . . . . ?
C10A C9A C13A C12A 1.3(6) . . . . ?
C14A C9A C13A C12A -179.0(5) . . . . ?
Ir1A C9A C13A C12A 62.4(4) . . . . ?
C10A C9A C13A C18A 171.6(6) . . . . ?
C14A C9A C13A C18A -8.7(9) . . . . ?
Ir1A C9A C13A C18A -127.4(6) . . . . ?
C10A C9A C13A Ir1A -61.1(4) . . . . ?
C14A C9A C13A Ir1A 118.6(5) . . . . ?
C3A Ir1A C13A C12A 79.8(4) . . . . ?
N1A Ir1A C13A C12A -40.1(11) . . . . ?
C11A Ir1A C13A C12A -37.9(3) . . . . ?
C9A Ir1A C13A C12A -114.8(5) . . . . ?
C10A Ir1A C13A C12A -80.1(4) . . . . ?
Cl1A Ir1A C13A C12A 170.6(3) . . . . ?
C3A Ir1A C13A C9A -165.3(3) . . . . ?
N1A Ir1A C13A C9A 74.7(10) . . . . ?
C12A Ir1A C13A C9A 114.8(5) . . . . ?
C11A Ir1A C13A C9A 76.9(4) . . . . ?
C10A Ir1A C13A C9A 34.7(3) . . . . ?
Cl1A Ir1A C13A C9A -74.6(3) . . . . ?
C3A Ir1A C13A C18A -41.4(6) . . . . ?
N1A Ir1A C13A C18A -161.3(8) . . . . ?
C12A Ir1A C13A C18A -121.2(7) . . . . ?
C11A Ir1A C13A C18A -159.1(6) . . . . ?
C9A Ir1A C13A C18A 123.9(7) . . . . ?
C10A Ir1A C13A C18A 158.6(6) . . . . ?
Cl1A Ir1A C13A C18A 49.4(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.264
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.203
_database_code_depnum_ccdc_archive 'CCDC 980297'
#######################################################################
#
#                 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_13014

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H25 Cl N Rh S'
_chemical_formula_sum            'C18 H25 Cl N Rh S'
_chemical_formula_weight         425.81

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'
S S 0.1246 0.1234 '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'
Rh Rh -1.1178 0.9187 '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                   7.5951(16)
_cell_length_b                   8.5873(19)
_cell_length_c                   28.051(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.441(4)
_cell_angle_gamma                90.00
_cell_volume                     1827.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    921
_cell_measurement_theta_min      2.481
_cell_measurement_theta_max      23.375

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_process_details   
;
absorption correction based on 4930 reflections(SADABS);Rint 0.1216 before
correction and 0.0517 after.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14888
_diffrn_reflns_av_R_equivalents  0.0973
_diffrn_reflns_av_sigmaI/netI    0.0993
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         27.00
_reflns_number_total             3972
_reflns_number_gt                2899
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0203P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3972
_refine_ls_number_parameters     206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.0800
_refine_ls_wR_factor_gt          0.0736
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_restrained_S_all      0.890
_refine_ls_shift/su_max          0.002
_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
Rh1 Rh 0.82178(4) 0.81965(4) 0.609693(11) 0.01788(10) Uani 1 1 d . . .
Cl2 Cl 1.09744(13) 0.92617(13) 0.58731(4) 0.0264(3) Uani 1 1 d . . .
S1 S 1.10657(16) 0.39992(13) 0.66777(4) 0.0332(3) Uani 1 1 d . . .
N1 N 0.9201(4) 0.8282(4) 0.68128(11) 0.0210(8) Uani 1 1 d . . .
C1 C 1.0023(5) 0.7038(5) 0.69530(14) 0.0226(10) Uani 1 1 d . . .
H1 H 1.0550 0.6944 0.7265 0.027 Uiso 1 1 calc R . .
C2 C 1.0092(5) 0.5817(5) 0.66127(15) 0.0218(10) Uani 1 1 d . . .
C3 C 0.9365(5) 0.6084(5) 0.61644(15) 0.0220(10) Uani 1 1 d . . .
C4 C 0.9640(6) 0.4773(5) 0.58664(16) 0.0299(11) Uani 1 1 d . . .
H4 H 0.9255 0.4729 0.5540 0.036 Uiso 1 1 calc R . .
C5 C 1.0511(6) 0.3589(5) 0.60969(16) 0.0328(12) Uani 1 1 d . . .
H5 H 1.0782 0.2629 0.5948 0.039 Uiso 1 1 calc R . .
C6 C 0.5425(5) 0.8268(5) 0.61758(15) 0.0247(10) Uani 1 1 d . . .
C7 C 0.5786(5) 0.7295(5) 0.57773(15) 0.0234(10) Uani 1 1 d . . .
C8 C 0.6672(5) 0.8233(5) 0.54394(14) 0.0218(9) Uani 1 1 d . . .
C9 C 0.6652(5) 0.9827(5) 0.56108(14) 0.0194(9) Uani 1 1 d . . .
C10 C 0.5899(5) 0.9846(5) 0.60576(14) 0.0215(10) Uani 1 1 d . . .
C11 C 0.4466(5) 0.7759(5) 0.66030(15) 0.0326(12) Uani 1 1 d . . .
H11A H 0.3195 0.7874 0.6539 0.049 Uiso 1 1 calc R . .
H11B H 0.4834 0.8404 0.6878 0.049 Uiso 1 1 calc R . .
H11C H 0.4741 0.6665 0.6673 0.049 Uiso 1 1 calc R . .
C12 C 0.5242(6) 0.5617(5) 0.57231(16) 0.0358(12) Uani 1 1 d . . .
H12A H 0.3981 0.5562 0.5636 0.054 Uiso 1 1 calc R . .
H12B H 0.5477 0.5069 0.6026 0.054 Uiso 1 1 calc R . .
H12C H 0.5915 0.5129 0.5473 0.054 Uiso 1 1 calc R . .
C13 C 0.7299(5) 0.7731(5) 0.49636(14) 0.0279(11) Uani 1 1 d . . .
H13A H 0.7553 0.6612 0.4971 0.042 Uiso 1 1 calc R . .
H13B H 0.8372 0.8306 0.4893 0.042 Uiso 1 1 calc R . .
H13C H 0.6382 0.7947 0.4716 0.042 Uiso 1 1 calc R . .
C14 C 0.7363(5) 1.1173(5) 0.53457(15) 0.0281(11) Uani 1 1 d . . .
H14A H 0.6715 1.1279 0.5038 0.042 Uiso 1 1 calc R . .
H14B H 0.8614 1.1000 0.5292 0.042 Uiso 1 1 calc R . .
H14C H 0.7226 1.2127 0.5532 0.042 Uiso 1 1 calc R . .
C15 C 0.5518(6) 1.1249(5) 0.63535(16) 0.0345(12) Uani 1 1 d . . .
H15A H 0.6454 1.2022 0.6319 0.052 Uiso 1 1 calc R . .
H15B H 0.5468 1.0943 0.6689 0.052 Uiso 1 1 calc R . .
H15C H 0.4385 1.1699 0.6245 0.052 Uiso 1 1 calc R . .
C16 C 0.9202(6) 0.9671(5) 0.71242(15) 0.0285(11) Uani 1 1 d . . .
H16 H 0.8528 1.0510 0.6949 0.034 Uiso 1 1 calc R . .
C17 C 0.8280(6) 0.9346(6) 0.75839(17) 0.0505(15) Uani 1 1 d . . .
H17A H 0.7126 0.8874 0.7509 0.076 Uiso 1 1 calc R . .
H17B H 0.8122 1.0324 0.7757 0.076 Uiso 1 1 calc R . .
H17C H 0.8997 0.8630 0.7783 0.076 Uiso 1 1 calc R . .
C18 C 1.1068(5) 1.0267(5) 0.72282(15) 0.0324(11) Uani 1 1 d . . .
H18A H 1.1714 0.9526 0.7436 0.049 Uiso 1 1 calc R . .
H18B H 1.1019 1.1281 0.7388 0.049 Uiso 1 1 calc R . .
H18C H 1.1670 1.0379 0.6928 0.049 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C3 2.018(4) . ?
Rh1 N1 2.114(3) . ?
Rh1 C6 2.142(4) . ?
Rh1 C8 2.144(4) . ?
Rh1 C7 2.162(4) . ?
Rh1 C9 2.257(4) . ?
Rh1 C10 2.259(4) . ?
Rh1 Cl2 2.3929(11) . ?
S1 C5 1.702(5) . ?
S1 C2 1.734(4) . ?
N1 C1 1.291(5) . ?
N1 C16 1.478(5) . ?
C1 C2 1.420(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.371(5) . ?
C3 C4 1.423(5) . ?
C4 C5 1.362(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.431(6) . ?
C6 C10 1.444(6) . ?
C6 C11 1.494(5) . ?
C7 C8 1.433(5) . ?
C7 C12 1.505(6) . ?
C8 C9 1.451(6) . ?
C8 C13 1.500(5) . ?
C9 C10 1.400(5) . ?
C9 C14 1.488(5) . ?
C10 C15 1.498(5) . ?
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 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.519(6) . ?
C16 C18 1.523(5) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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
C3 Rh1 N1 78.96(15) . . ?
C3 Rh1 C6 116.20(17) . . ?
N1 Rh1 C6 102.25(14) . . ?
C3 Rh1 C8 108.20(17) . . ?
N1 Rh1 C8 167.19(14) . . ?
C6 Rh1 C8 65.17(15) . . ?
C3 Rh1 C7 94.30(16) . . ?
N1 Rh1 C7 131.88(14) . . ?
C6 Rh1 C7 38.83(15) . . ?
C8 Rh1 C7 38.88(15) . . ?
C3 Rh1 C9 145.95(16) . . ?
N1 Rh1 C9 135.07(14) . . ?
C6 Rh1 C9 63.02(15) . . ?
C8 Rh1 C9 38.38(15) . . ?
C7 Rh1 C9 63.43(15) . . ?
C3 Rh1 C10 154.28(16) . . ?
N1 Rh1 C10 105.52(14) . . ?
C6 Rh1 C10 38.20(15) . . ?
C8 Rh1 C10 63.36(15) . . ?
C7 Rh1 C10 63.49(15) . . ?
C9 Rh1 C10 36.11(14) . . ?
C3 Rh1 Cl2 89.37(12) . . ?
N1 Rh1 Cl2 87.61(9) . . ?
C6 Rh1 Cl2 153.79(12) . . ?
C8 Rh1 Cl2 102.82(11) . . ?
C7 Rh1 Cl2 140.32(12) . . ?
C9 Rh1 Cl2 92.79(10) . . ?
C10 Rh1 Cl2 115.88(11) . . ?
C5 S1 C2 89.9(2) . . ?
C1 N1 C16 120.0(3) . . ?
C1 N1 Rh1 114.0(3) . . ?
C16 N1 Rh1 125.5(3) . . ?
N1 C1 C2 115.9(4) . . ?
N1 C1 H1 122.0 . . ?
C2 C1 H1 122.0 . . ?
C3 C2 C1 117.9(4) . . ?
C3 C2 S1 113.6(3) . . ?
C1 C2 S1 128.4(3) . . ?
C2 C3 C4 110.1(4) . . ?
C2 C3 Rh1 113.1(3) . . ?
C4 C3 Rh1 136.9(3) . . ?
C5 C4 C3 113.1(4) . . ?
C5 C4 H4 123.4 . . ?
C3 C4 H4 123.4 . . ?
C4 C5 S1 113.3(3) . . ?
C4 C5 H5 123.4 . . ?
S1 C5 H5 123.4 . . ?
C7 C6 C10 108.1(4) . . ?
C7 C6 C11 124.9(4) . . ?
C10 C6 C11 126.4(4) . . ?
C7 C6 Rh1 71.3(2) . . ?
C10 C6 Rh1 75.3(2) . . ?
C11 C6 Rh1 126.4(3) . . ?
C6 C7 C8 107.4(4) . . ?
C6 C7 C12 125.2(4) . . ?
C8 C7 C12 127.3(4) . . ?
C6 C7 Rh1 69.9(2) . . ?
C8 C7 Rh1 69.9(2) . . ?
C12 C7 Rh1 127.6(3) . . ?
C7 C8 C9 107.4(4) . . ?
C7 C8 C13 127.1(4) . . ?
C9 C8 C13 125.1(4) . . ?
C7 C8 Rh1 71.2(2) . . ?
C9 C8 Rh1 75.0(2) . . ?
C13 C8 Rh1 125.3(3) . . ?
C10 C9 C8 108.6(4) . . ?
C10 C9 C14 127.5(4) . . ?
C8 C9 C14 123.9(4) . . ?
C10 C9 Rh1 72.0(2) . . ?
C8 C9 Rh1 66.6(2) . . ?
C14 C9 Rh1 126.2(3) . . ?
C9 C10 C6 108.0(4) . . ?
C9 C10 C15 127.0(4) . . ?
C6 C10 C15 124.9(4) . . ?
C9 C10 Rh1 71.9(2) . . ?
C6 C10 Rh1 66.5(2) . . ?
C15 C10 Rh1 130.2(3) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C17 111.4(4) . . ?
N1 C16 C18 111.2(3) . . ?
C17 C16 C18 111.0(4) . . ?
N1 C16 H16 107.7 . . ?
C17 C16 H16 107.7 . . ?
C18 C16 H16 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 Rh1 N1 C1 0.1(3) . . . . ?
C6 Rh1 N1 C1 114.8(3) . . . . ?
C8 Rh1 N1 C1 125.3(6) . . . . ?
C7 Rh1 N1 C1 85.9(3) . . . . ?
C9 Rh1 N1 C1 178.7(3) . . . . ?
C10 Rh1 N1 C1 154.0(3) . . . . ?
Cl2 Rh1 N1 C1 -89.8(3) . . . . ?
C3 Rh1 N1 C16 172.2(3) . . . . ?
C6 Rh1 N1 C16 -73.1(3) . . . . ?
C8 Rh1 N1 C16 -62.5(8) . . . . ?
C7 Rh1 N1 C16 -101.9(3) . . . . ?
C9 Rh1 N1 C16 -9.1(4) . . . . ?
C10 Rh1 N1 C16 -33.8(3) . . . . ?
Cl2 Rh1 N1 C16 82.4(3) . . . . ?
C16 N1 C1 C2 -174.2(4) . . . . ?
Rh1 N1 C1 C2 -1.5(5) . . . . ?
N1 C1 C2 C3 2.9(6) . . . . ?
N1 C1 C2 S1 -179.7(3) . . . . ?
C5 S1 C2 C3 0.4(3) . . . . ?
C5 S1 C2 C1 -177.1(4) . . . . ?
C1 C2 C3 C4 176.9(4) . . . . ?
S1 C2 C3 C4 -0.9(5) . . . . ?
C1 C2 C3 Rh1 -2.8(5) . . . . ?
S1 C2 C3 Rh1 179.43(19) . . . . ?
N1 Rh1 C3 C2 1.5(3) . . . . ?
C6 Rh1 C3 C2 -96.9(3) . . . . ?
C8 Rh1 C3 C2 -167.6(3) . . . . ?
C7 Rh1 C3 C2 -130.4(3) . . . . ?
C9 Rh1 C3 C2 -176.8(3) . . . . ?
C10 Rh1 C3 C2 -101.5(4) . . . . ?
Cl2 Rh1 C3 C2 89.1(3) . . . . ?
N1 Rh1 C3 C4 -178.1(5) . . . . ?
C6 Rh1 C3 C4 83.6(5) . . . . ?
C8 Rh1 C3 C4 12.9(5) . . . . ?
C7 Rh1 C3 C4 50.1(5) . . . . ?
C9 Rh1 C3 C4 3.7(6) . . . . ?
C10 Rh1 C3 C4 79.0(6) . . . . ?
Cl2 Rh1 C3 C4 -90.4(5) . . . . ?
C2 C3 C4 C5 1.1(6) . . . . ?
Rh1 C3 C4 C5 -179.4(3) . . . . ?
C3 C4 C5 S1 -0.8(5) . . . . ?
C2 S1 C5 C4 0.3(4) . . . . ?
C3 Rh1 C6 C7 -61.5(3) . . . . ?
N1 Rh1 C6 C7 -145.1(2) . . . . ?
C8 Rh1 C6 C7 37.5(2) . . . . ?
C9 Rh1 C6 C7 80.3(3) . . . . ?
C10 Rh1 C6 C7 115.3(3) . . . . ?
Cl2 Rh1 C6 C7 104.8(3) . . . . ?
C3 Rh1 C6 C10 -176.8(2) . . . . ?
N1 Rh1 C6 C10 99.6(2) . . . . ?
C8 Rh1 C6 C10 -77.8(3) . . . . ?
C7 Rh1 C6 C10 -115.3(3) . . . . ?
C9 Rh1 C6 C10 -35.0(2) . . . . ?
Cl2 Rh1 C6 C10 -10.5(4) . . . . ?
C3 Rh1 C6 C11 58.6(4) . . . . ?
N1 Rh1 C6 C11 -25.0(4) . . . . ?
C8 Rh1 C6 C11 157.6(5) . . . . ?
C7 Rh1 C6 C11 120.0(5) . . . . ?
C9 Rh1 C6 C11 -159.6(5) . . . . ?
C10 Rh1 C6 C11 -124.6(5) . . . . ?
Cl2 Rh1 C6 C11 -135.1(3) . . . . ?
C10 C6 C7 C8 6.8(4) . . . . ?
C11 C6 C7 C8 178.1(4) . . . . ?
Rh1 C6 C7 C8 -60.1(3) . . . . ?
C10 C6 C7 C12 -170.6(4) . . . . ?
C11 C6 C7 C12 0.7(7) . . . . ?
Rh1 C6 C7 C12 122.5(4) . . . . ?
C10 C6 C7 Rh1 66.9(3) . . . . ?
C11 C6 C7 Rh1 -121.8(4) . . . . ?
C3 Rh1 C7 C6 127.8(3) . . . . ?
N1 Rh1 C7 C6 48.7(3) . . . . ?
C8 Rh1 C7 C6 -118.3(3) . . . . ?
C9 Rh1 C7 C6 -79.2(3) . . . . ?
C10 Rh1 C7 C6 -38.6(2) . . . . ?
Cl2 Rh1 C7 C6 -138.0(2) . . . . ?
C3 Rh1 C7 C8 -113.9(3) . . . . ?
N1 Rh1 C7 C8 167.0(2) . . . . ?
C6 Rh1 C7 C8 118.3(3) . . . . ?
C9 Rh1 C7 C8 39.1(2) . . . . ?
C10 Rh1 C7 C8 79.6(3) . . . . ?
Cl2 Rh1 C7 C8 -19.7(3) . . . . ?
C3 Rh1 C7 C12 8.2(4) . . . . ?
N1 Rh1 C7 C12 -70.8(4) . . . . ?
C6 Rh1 C7 C12 -119.5(5) . . . . ?
C8 Rh1 C7 C12 122.2(5) . . . . ?
C9 Rh1 C7 C12 161.3(4) . . . . ?
C10 Rh1 C7 C12 -158.2(4) . . . . ?
Cl2 Rh1 C7 C12 102.4(4) . . . . ?
C6 C7 C8 C9 -6.8(4) . . . . ?
C12 C7 C8 C9 170.5(4) . . . . ?
Rh1 C7 C8 C9 -66.9(3) . . . . ?
C6 C7 C8 C13 -179.4(4) . . . . ?
C12 C7 C8 C13 -2.0(7) . . . . ?
Rh1 C7 C8 C13 120.6(4) . . . . ?
C6 C7 C8 Rh1 60.1(3) . . . . ?
C12 C7 C8 Rh1 -122.6(4) . . . . ?
C3 Rh1 C8 C7 73.6(3) . . . . ?
N1 Rh1 C8 C7 -48.9(8) . . . . ?
C6 Rh1 C8 C7 -37.5(2) . . . . ?
C9 Rh1 C8 C7 -114.7(3) . . . . ?
C10 Rh1 C8 C7 -80.0(3) . . . . ?
Cl2 Rh1 C8 C7 167.2(2) . . . . ?
C3 Rh1 C8 C9 -171.7(2) . . . . ?
N1 Rh1 C8 C9 65.8(7) . . . . ?
C6 Rh1 C8 C9 77.2(3) . . . . ?
C7 Rh1 C8 C9 114.7(3) . . . . ?
C10 Rh1 C8 C9 34.7(2) . . . . ?
Cl2 Rh1 C8 C9 -78.1(2) . . . . ?
C3 Rh1 C8 C13 -49.0(4) . . . . ?
N1 Rh1 C8 C13 -171.5(5) . . . . ?
C6 Rh1 C8 C13 -160.1(4) . . . . ?
C7 Rh1 C8 C13 -122.7(5) . . . . ?
C9 Rh1 C8 C13 122.6(5) . . . . ?
C10 Rh1 C8 C13 157.3(4) . . . . ?
Cl2 Rh1 C8 C13 44.6(4) . . . . ?
C7 C8 C9 C10 4.3(4) . . . . ?
C13 C8 C9 C10 177.1(4) . . . . ?
Rh1 C8 C9 C10 -60.0(3) . . . . ?
C7 C8 C9 C14 -176.7(4) . . . . ?
C13 C8 C9 C14 -3.9(6) . . . . ?
Rh1 C8 C9 C14 119.0(4) . . . . ?
C7 C8 C9 Rh1 64.3(3) . . . . ?
C13 C8 C9 Rh1 -122.9(4) . . . . ?
C3 Rh1 C9 C10 134.6(3) . . . . ?
N1 Rh1 C9 C10 -43.0(3) . . . . ?
C6 Rh1 C9 C10 37.0(2) . . . . ?
C8 Rh1 C9 C10 120.3(3) . . . . ?
C7 Rh1 C9 C10 80.7(3) . . . . ?
Cl2 Rh1 C9 C10 -132.4(2) . . . . ?
C3 Rh1 C9 C8 14.2(4) . . . . ?
N1 Rh1 C9 C8 -163.4(2) . . . . ?
C6 Rh1 C9 C8 -83.3(3) . . . . ?
C7 Rh1 C9 C8 -39.6(2) . . . . ?
C10 Rh1 C9 C8 -120.3(3) . . . . ?
Cl2 Rh1 C9 C8 107.2(2) . . . . ?
C3 Rh1 C9 C14 -101.7(4) . . . . ?
N1 Rh1 C9 C14 80.7(4) . . . . ?
C6 Rh1 C9 C14 160.8(4) . . . . ?
C8 Rh1 C9 C14 -115.9(4) . . . . ?
C7 Rh1 C9 C14 -155.5(4) . . . . ?
C10 Rh1 C9 C14 123.8(5) . . . . ?
Cl2 Rh1 C9 C14 -8.7(3) . . . . ?
C8 C9 C10 C6 -0.1(4) . . . . ?
C14 C9 C10 C6 -179.1(4) . . . . ?
Rh1 C9 C10 C6 -56.8(3) . . . . ?
C8 C9 C10 C15 -176.2(4) . . . . ?
C14 C9 C10 C15 4.9(7) . . . . ?
Rh1 C9 C10 C15 127.1(4) . . . . ?
C8 C9 C10 Rh1 56.7(3) . . . . ?
C14 C9 C10 Rh1 -122.3(4) . . . . ?
C7 C6 C10 C9 -4.1(4) . . . . ?
C11 C6 C10 C9 -175.3(4) . . . . ?
Rh1 C6 C10 C9 60.1(3) . . . . ?
C7 C6 C10 C15 172.0(4) . . . . ?
C11 C6 C10 C15 0.9(6) . . . . ?
Rh1 C6 C10 C15 -123.7(4) . . . . ?
C7 C6 C10 Rh1 -64.2(3) . . . . ?
C11 C6 C10 Rh1 124.6(4) . . . . ?
C3 Rh1 C10 C9 -113.2(4) . . . . ?
N1 Rh1 C10 C9 150.0(2) . . . . ?
C6 Rh1 C10 C9 -119.8(4) . . . . ?
C8 Rh1 C10 C9 -36.8(2) . . . . ?
C7 Rh1 C10 C9 -80.5(3) . . . . ?
Cl2 Rh1 C10 C9 55.0(3) . . . . ?
C3 Rh1 C10 C6 6.6(5) . . . . ?
N1 Rh1 C10 C6 -90.2(2) . . . . ?
C8 Rh1 C10 C6 83.0(3) . . . . ?
C7 Rh1 C10 C6 39.3(2) . . . . ?
C9 Rh1 C10 C6 119.8(3) . . . . ?
Cl2 Rh1 C10 C6 174.9(2) . . . . ?
C3 Rh1 C10 C15 123.3(4) . . . . ?
N1 Rh1 C10 C15 26.5(4) . . . . ?
C6 Rh1 C10 C15 116.7(5) . . . . ?
C8 Rh1 C10 C15 -160.3(4) . . . . ?
C7 Rh1 C10 C15 156.0(4) . . . . ?
C9 Rh1 C10 C15 -123.5(5) . . . . ?
Cl2 Rh1 C10 C15 -68.5(4) . . . . ?
C1 N1 C16 C17 -63.6(5) . . . . ?
Rh1 N1 C16 C17 124.7(4) . . . . ?
C1 N1 C16 C18 60.8(5) . . . . ?
Rh1 N1 C16 C18 -111.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.772
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.142
_database_code_depnum_ccdc_archive 'CCDC 980298'
#######################################################################
#
#                 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_13065

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H27 Cl N Rh S, C H2 Cl2'
_chemical_formula_sum            'C24 H29 Cl3 N Rh S'
_chemical_formula_weight         572.80

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'
S S 0.1246 0.1234 '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'
Rh Rh -1.1178 0.9187 '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

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

_cell_length_a                   10.631(3)
_cell_length_b                   14.413(4)
_cell_length_c                   16.681(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.834(5)
_cell_angle_gamma                90.00
_cell_volume                     2470.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    869
_cell_measurement_theta_min      2.526
_cell_measurement_theta_max      23.490

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1168
_exptl_absorpt_coefficient_mu    1.112
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_process_details   
;
absorption correction based on 4896 reflections(SADABS);Rint 0.0810 before
correction and 0.0561 after.
;

_exptl_special_details           
; 
 The methyl atoms of the Cp* ring are disordered. 
;

_diffrn_ambient_temperature      150(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 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19112
_diffrn_reflns_av_R_equivalents  0.1170
_diffrn_reflns_av_sigmaI/netI    0.1228
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4823
_reflns_number_gt                3141
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0181P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4823
_refine_ls_number_parameters     278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.0878
_refine_ls_wR_factor_gt          0.0790
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_restrained_S_all      0.903
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.42627(4) 0.28611(3) 0.61953(2) 0.02101(12) Uani 1 1 d . . .
Cl1 Cl 0.50607(12) 0.16702(8) 0.71768(8) 0.0288(3) Uani 1 1 d . . .
S1 S 0.77631(13) 0.45888(10) 0.72623(9) 0.0338(4) Uani 1 1 d . . .
N1 N 0.4208(4) 0.3781(3) 0.7162(2) 0.0214(10) Uani 1 1 d . . .
C1 C 0.5220(5) 0.4291(3) 0.7411(3) 0.0238(12) Uani 1 1 d . . .
H1 H 0.5287 0.4748 0.7831 0.029 Uiso 1 1 calc R . .
C2 C 0.6223(5) 0.4126(3) 0.7018(3) 0.0250(12) Uani 1 1 d . . .
C3 C 0.6044(5) 0.3431(3) 0.6438(3) 0.0231(12) Uani 1 1 d . . .
C4 C 0.7212(5) 0.3281(3) 0.6208(3) 0.0269(13) Uani 1 1 d . . .
H4 H 0.7299 0.2828 0.5812 0.032 Uiso 1 1 calc R . .
C5 C 0.8193(5) 0.3836(4) 0.6599(3) 0.0345(14) Uani 1 1 d . . .
H5 H 0.9041 0.3809 0.6512 0.041 Uiso 1 1 calc R . .
C6 C 0.2972(6) 0.3477(4) 0.5152(3) 0.0334(14) Uani 1 1 d . . .
C7 C 0.2193(5) 0.2839(5) 0.5459(3) 0.0383(15) Uani 1 1 d . . .
C8 C 0.2692(5) 0.1966(4) 0.5441(3) 0.0334(14) Uani 1 1 d . . .
C9 C 0.3783(5) 0.2040(4) 0.5098(3) 0.0291(13) Uani 1 1 d . . .
C10 C 0.3903(5) 0.2972(4) 0.4880(3) 0.0332(14) Uani 1 1 d . . .
C11 C 0.2696(8) 0.4488(4) 0.5017(4) 0.101(3) Uani 1 1 d . . .
H11A H 0.3400 0.4781 0.4827 0.152 Uiso 1 1 calc R . .
H11B H 0.2636 0.4775 0.5538 0.152 Uiso 1 1 calc R . .
H11C H 0.1871 0.4571 0.4597 0.152 Uiso 1 1 calc R . .
C12 C 0.1015(5) 0.3103(6) 0.5758(4) 0.095(3) Uani 1 1 d . . .
H12A H 0.0873 0.2637 0.6154 0.143 Uiso 1 1 calc R . .
H12B H 0.0248 0.3132 0.5284 0.143 Uiso 1 1 calc R . .
H12C H 0.1158 0.3710 0.6030 0.143 Uiso 1 1 calc R . .
C13 C 0.2218(7) 0.1078(5) 0.5708(4) 0.087(3) Uani 1 1 d . . .
H13A H 0.1683 0.1205 0.6094 0.131 Uiso 1 1 calc R . .
H13B H 0.2963 0.0693 0.5983 0.131 Uiso 1 1 calc R . .
H13C H 0.1695 0.0749 0.5221 0.131 Uiso 1 1 calc R . .
C14 C 0.4565(6) 0.1242(5) 0.4930(4) 0.082(3) Uani 1 1 d . . .
H14A H 0.4060 0.0895 0.4449 0.122 Uiso 1 1 calc R . .
H14B H 0.4781 0.0833 0.5415 0.122 Uiso 1 1 calc R . .
H14C H 0.5368 0.1471 0.4814 0.122 Uiso 1 1 calc R . .
C15 C 0.4792(6) 0.3336(5) 0.4404(3) 0.074(2) Uani 1 1 d . . .
H15A H 0.4357 0.3319 0.3810 0.112 Uiso 1 1 calc R . .
H15B H 0.5579 0.2954 0.4513 0.112 Uiso 1 1 calc R . .
H15C H 0.5028 0.3978 0.4572 0.112 Uiso 1 1 calc R . .
C16 C 0.3173(5) 0.3855(3) 0.7563(3) 0.0204(11) Uani 1 1 d . . .
C17 C 0.2772(5) 0.4695(3) 0.7793(3) 0.0251(12) Uani 1 1 d . . .
H17 H 0.3167 0.5251 0.7672 0.030 Uiso 1 1 calc R . .
C18 C 0.1795(5) 0.4734(4) 0.8199(3) 0.0261(13) Uani 1 1 d . . .
C19 C 0.1218(5) 0.3920(4) 0.8347(3) 0.0266(13) Uani 1 1 d . . .
H19 H 0.0543 0.3943 0.8626 0.032 Uiso 1 1 calc R . .
C20 C 0.1587(5) 0.3072(3) 0.8102(3) 0.0240(12) Uani 1 1 d . . .
C21 C 0.2569(5) 0.3045(3) 0.7706(3) 0.0230(12) Uani 1 1 d . . .
H21 H 0.2835 0.2468 0.7530 0.028 Uiso 1 1 calc R . .
C22 C 0.1385(5) 0.5650(4) 0.8474(3) 0.0419(16) Uani 1 1 d . . .
H22A H 0.1757 0.5723 0.9072 0.063 Uiso 1 1 calc R . .
H22B H 0.0433 0.5673 0.8352 0.063 Uiso 1 1 calc R . .
H22C H 0.1696 0.6151 0.8178 0.063 Uiso 1 1 calc R . .
C23 C 0.0910(5) 0.2200(4) 0.8246(3) 0.0340(13) Uani 1 1 d . . .
H23A H 0.0123 0.2114 0.7793 0.051 Uiso 1 1 calc R . .
H23B H 0.0669 0.2246 0.8774 0.051 Uiso 1 1 calc R . .
H23C H 0.1493 0.1670 0.8264 0.051 Uiso 1 1 calc R . .
C24 C 0.7642(5) 0.2604(3) 0.8551(3) 0.0387(15) Uani 1 1 d . . .
H24A H 0.8083 0.2759 0.8113 0.046 Uiso 1 1 calc R . .
H24B H 0.6691 0.2633 0.8303 0.046 Uiso 1 1 calc R . .
Cl2 Cl 0.80688(14) 0.14789(10) 0.89092(9) 0.0462(4) Uani 1 1 d . . .
Cl3 Cl 0.80694(17) 0.34154(11) 0.93441(9) 0.0579(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C3 2.009(5) . ?
Rh1 N1 2.100(4) . ?
Rh1 C6 2.116(5) . ?
Rh1 C9 2.129(5) . ?
Rh1 C10 2.134(5) . ?
Rh1 C8 2.227(5) . ?
Rh1 C7 2.229(5) . ?
Rh1 Cl1 2.3740(13) . ?
S1 C5 1.694(5) . ?
S1 C2 1.718(5) . ?
N1 C1 1.281(6) . ?
N1 C16 1.431(6) . ?
C1 C2 1.408(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.372(6) . ?
C3 C4 1.406(6) . ?
C4 C5 1.343(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.395(7) . ?
C6 C7 1.418(8) . ?
C6 C11 1.491(7) . ?
C7 C8 1.369(7) . ?
C7 C12 1.511(7) . ?
C8 C9 1.423(7) . ?
C8 C13 1.485(7) . ?
C9 C10 1.406(7) . ?
C9 C14 1.488(7) . ?
C10 C15 1.478(7) . ?
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 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.370(6) . ?
C16 C21 1.383(6) . ?
C17 C18 1.379(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(7) . ?
C18 C22 1.498(6) . ?
C19 C20 1.376(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.371(6) . ?
C20 C23 1.498(6) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 Cl3 1.736(5) . ?
C24 Cl2 1.748(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?

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
C3 Rh1 N1 78.28(18) . . ?
C3 Rh1 C6 111.9(2) . . ?
N1 Rh1 C6 103.11(18) . . ?
C3 Rh1 C9 114.0(2) . . ?
N1 Rh1 C9 164.48(17) . . ?
C6 Rh1 C9 64.15(19) . . ?
C3 Rh1 C10 95.04(19) . . ?
N1 Rh1 C10 135.14(19) . . ?
C6 Rh1 C10 38.31(19) . . ?
C9 Rh1 C10 38.51(19) . . ?
C3 Rh1 C8 152.0(2) . . ?
N1 Rh1 C8 129.46(19) . . ?
C6 Rh1 C8 62.9(2) . . ?
C9 Rh1 C8 38.05(18) . . ?
C10 Rh1 C8 63.38(19) . . ?
C3 Rh1 C7 149.7(2) . . ?
N1 Rh1 C7 102.42(18) . . ?
C6 Rh1 C7 38.0(2) . . ?
C9 Rh1 C7 62.14(19) . . ?
C10 Rh1 C7 62.78(19) . . ?
C8 Rh1 C7 35.78(19) . . ?
C3 Rh1 Cl1 90.28(13) . . ?
N1 Rh1 Cl1 90.13(11) . . ?
C6 Rh1 Cl1 155.88(16) . . ?
C9 Rh1 Cl1 98.97(15) . . ?
C10 Rh1 Cl1 134.56(16) . . ?
C8 Rh1 Cl1 93.12(14) . . ?
C7 Rh1 Cl1 119.86(18) . . ?
C5 S1 C2 89.8(3) . . ?
C1 N1 C16 119.2(4) . . ?
C1 N1 Rh1 115.2(3) . . ?
C16 N1 Rh1 125.6(3) . . ?
N1 C1 C2 115.1(5) . . ?
N1 C1 H1 122.5 . . ?
C2 C1 H1 122.5 . . ?
C3 C2 C1 117.9(5) . . ?
C3 C2 S1 113.7(4) . . ?
C1 C2 S1 127.9(4) . . ?
C2 C3 C4 109.4(5) . . ?
C2 C3 Rh1 113.2(4) . . ?
C4 C3 Rh1 137.3(4) . . ?
C5 C4 C3 113.9(5) . . ?
C5 C4 H4 123.0 . . ?
C3 C4 H4 123.0 . . ?
C4 C5 S1 113.1(4) . . ?
C4 C5 H5 123.4 . . ?
S1 C5 H5 123.4 . . ?
C10 C6 C7 107.9(5) . . ?
C10 C6 C11 126.1(6) . . ?
C7 C6 C11 125.3(6) . . ?
C10 C6 Rh1 71.6(3) . . ?
C7 C6 Rh1 75.3(3) . . ?
C11 C6 Rh1 126.5(4) . . ?
C8 C7 C6 108.9(5) . . ?
C8 C7 C12 126.6(6) . . ?
C6 C7 C12 124.5(6) . . ?
C8 C7 Rh1 72.1(3) . . ?
C6 C7 Rh1 66.7(3) . . ?
C12 C7 Rh1 126.8(4) . . ?
C7 C8 C9 107.4(5) . . ?
C7 C8 C13 128.6(6) . . ?
C9 C8 C13 124.0(6) . . ?
C7 C8 Rh1 72.2(3) . . ?
C9 C8 Rh1 67.2(3) . . ?
C13 C8 Rh1 126.4(4) . . ?
C10 C9 C8 108.3(5) . . ?
C10 C9 C14 126.8(6) . . ?
C8 C9 C14 124.7(6) . . ?
C10 C9 Rh1 70.9(3) . . ?
C8 C9 Rh1 74.7(3) . . ?
C14 C9 Rh1 124.7(4) . . ?
C6 C10 C9 107.2(5) . . ?
C6 C10 C15 126.5(6) . . ?
C9 C10 C15 126.2(6) . . ?
C6 C10 Rh1 70.1(3) . . ?
C9 C10 Rh1 70.5(3) . . ?
C15 C10 Rh1 127.5(4) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 120.4(5) . . ?
C17 C16 N1 121.9(4) . . ?
C21 C16 N1 117.7(4) . . ?
C16 C17 C18 120.1(5) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 118.7(5) . . ?
C19 C18 C22 121.2(5) . . ?
C17 C18 C22 120.1(5) . . ?
C18 C19 C20 122.0(5) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C21 C20 C19 118.6(5) . . ?
C21 C20 C23 120.6(4) . . ?
C19 C20 C23 120.8(5) . . ?
C20 C21 C16 120.3(5) . . ?
C20 C21 H21 119.9 . . ?
C16 C21 H21 119.9 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Cl3 C24 Cl2 111.7(3) . . ?
Cl3 C24 H24A 109.3 . . ?
Cl2 C24 H24A 109.3 . . ?
Cl3 C24 H24B 109.3 . . ?
Cl2 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 Rh1 N1 C1 4.1(3) . . . . ?
C6 Rh1 N1 C1 -106.0(4) . . . . ?
C9 Rh1 N1 C1 -139.5(7) . . . . ?
C10 Rh1 N1 C1 -81.3(4) . . . . ?
C8 Rh1 N1 C1 -171.5(3) . . . . ?
C7 Rh1 N1 C1 -145.0(4) . . . . ?
Cl1 Rh1 N1 C1 94.3(3) . . . . ?
C3 Rh1 N1 C16 -174.1(4) . . . . ?
C6 Rh1 N1 C16 75.8(4) . . . . ?
C9 Rh1 N1 C16 42.4(8) . . . . ?
C10 Rh1 N1 C16 100.6(4) . . . . ?
C8 Rh1 N1 C16 10.3(4) . . . . ?
C7 Rh1 N1 C16 36.9(4) . . . . ?
Cl1 Rh1 N1 C16 -83.8(3) . . . . ?
C16 N1 C1 C2 175.9(4) . . . . ?
Rh1 N1 C1 C2 -2.4(5) . . . . ?
N1 C1 C2 C3 -1.9(7) . . . . ?
N1 C1 C2 S1 -172.9(4) . . . . ?
C5 S1 C2 C3 -1.1(4) . . . . ?
C5 S1 C2 C1 170.2(5) . . . . ?
C1 C2 C3 C4 -171.4(4) . . . . ?
S1 C2 C3 C4 0.8(5) . . . . ?
C1 C2 C3 Rh1 5.4(6) . . . . ?
S1 C2 C3 Rh1 177.6(2) . . . . ?
N1 Rh1 C3 C2 -4.8(3) . . . . ?
C6 Rh1 C3 C2 94.8(4) . . . . ?
C9 Rh1 C3 C2 165.2(3) . . . . ?
C10 Rh1 C3 C2 130.3(4) . . . . ?
C8 Rh1 C3 C2 167.9(4) . . . . ?
C7 Rh1 C3 C2 89.8(5) . . . . ?
Cl1 Rh1 C3 C2 -94.9(3) . . . . ?
N1 Rh1 C3 C4 170.6(5) . . . . ?
C6 Rh1 C3 C4 -89.8(5) . . . . ?
C9 Rh1 C3 C4 -19.4(6) . . . . ?
C10 Rh1 C3 C4 -54.3(5) . . . . ?
C8 Rh1 C3 C4 -16.6(8) . . . . ?
C7 Rh1 C3 C4 -94.8(6) . . . . ?
Cl1 Rh1 C3 C4 80.5(5) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
Rh1 C3 C4 C5 -175.6(4) . . . . ?
C3 C4 C5 S1 -0.8(6) . . . . ?
C2 S1 C5 C4 1.1(4) . . . . ?
C3 Rh1 C6 C10 69.1(4) . . . . ?
N1 Rh1 C6 C10 151.6(3) . . . . ?
C9 Rh1 C6 C10 -37.9(3) . . . . ?
C8 Rh1 C6 C10 -80.6(3) . . . . ?
C7 Rh1 C6 C10 -115.0(5) . . . . ?
Cl1 Rh1 C6 C10 -86.7(5) . . . . ?
C3 Rh1 C6 C7 -175.9(3) . . . . ?
N1 Rh1 C6 C7 -93.5(3) . . . . ?
C9 Rh1 C6 C7 77.1(3) . . . . ?
C10 Rh1 C6 C7 115.0(5) . . . . ?
C8 Rh1 C6 C7 34.4(3) . . . . ?
Cl1 Rh1 C6 C7 28.3(6) . . . . ?
C3 Rh1 C6 C11 -52.6(7) . . . . ?
N1 Rh1 C6 C11 29.9(7) . . . . ?
C9 Rh1 C6 C11 -159.6(7) . . . . ?
C10 Rh1 C6 C11 -121.7(8) . . . . ?
C8 Rh1 C6 C11 157.7(7) . . . . ?
C7 Rh1 C6 C11 123.3(8) . . . . ?
Cl1 Rh1 C6 C11 151.6(5) . . . . ?
C10 C6 C7 C8 4.8(6) . . . . ?
C11 C6 C7 C8 175.5(5) . . . . ?
Rh1 C6 C7 C8 -59.9(4) . . . . ?
C10 C6 C7 C12 -175.6(5) . . . . ?
C11 C6 C7 C12 -5.0(8) . . . . ?
Rh1 C6 C7 C12 119.7(5) . . . . ?
C10 C6 C7 Rh1 64.6(4) . . . . ?
C11 C6 C7 Rh1 -124.7(5) . . . . ?
C3 Rh1 C7 C8 128.2(4) . . . . ?
N1 Rh1 C7 C8 -143.8(3) . . . . ?
C6 Rh1 C7 C8 120.7(5) . . . . ?
C9 Rh1 C7 C8 37.8(3) . . . . ?
C10 Rh1 C7 C8 81.5(3) . . . . ?
Cl1 Rh1 C7 C8 -46.4(3) . . . . ?
C3 Rh1 C7 C6 7.5(6) . . . . ?
N1 Rh1 C7 C6 95.5(3) . . . . ?
C9 Rh1 C7 C6 -82.9(3) . . . . ?
C10 Rh1 C7 C6 -39.2(3) . . . . ?
C8 Rh1 C7 C6 -120.7(5) . . . . ?
Cl1 Rh1 C7 C6 -167.1(3) . . . . ?
C3 Rh1 C7 C12 -109.1(6) . . . . ?
N1 Rh1 C7 C12 -21.1(7) . . . . ?
C6 Rh1 C7 C12 -116.6(8) . . . . ?
C9 Rh1 C7 C12 160.6(7) . . . . ?
C10 Rh1 C7 C12 -155.8(7) . . . . ?
C8 Rh1 C7 C12 122.8(8) . . . . ?
Cl1 Rh1 C7 C12 76.3(7) . . . . ?
C6 C7 C8 C9 -1.6(6) . . . . ?
C12 C7 C8 C9 178.8(5) . . . . ?
Rh1 C7 C8 C9 -58.2(3) . . . . ?
C6 C7 C8 C13 179.3(5) . . . . ?
C12 C7 C8 C13 -0.2(9) . . . . ?
Rh1 C7 C8 C13 122.7(6) . . . . ?
C6 C7 C8 Rh1 56.6(4) . . . . ?
C12 C7 C8 Rh1 -123.0(5) . . . . ?
C3 Rh1 C8 C7 -122.5(5) . . . . ?
N1 Rh1 C8 C7 48.3(4) . . . . ?
C6 Rh1 C8 C7 -36.5(3) . . . . ?
C9 Rh1 C8 C7 -118.4(5) . . . . ?
C10 Rh1 C8 C7 -79.6(3) . . . . ?
Cl1 Rh1 C8 C7 141.0(3) . . . . ?
C3 Rh1 C8 C9 -4.1(6) . . . . ?
N1 Rh1 C8 C9 166.7(3) . . . . ?
C6 Rh1 C8 C9 81.9(3) . . . . ?
C10 Rh1 C8 C9 38.8(3) . . . . ?
C7 Rh1 C8 C9 118.4(5) . . . . ?
Cl1 Rh1 C8 C9 -100.6(3) . . . . ?
C3 Rh1 C8 C13 112.3(6) . . . . ?
N1 Rh1 C8 C13 -76.9(6) . . . . ?
C6 Rh1 C8 C13 -161.7(7) . . . . ?
C9 Rh1 C8 C13 116.4(7) . . . . ?
C10 Rh1 C8 C13 155.2(6) . . . . ?
C7 Rh1 C8 C13 -125.2(7) . . . . ?
Cl1 Rh1 C8 C13 15.8(6) . . . . ?
C7 C8 C9 C10 -2.2(6) . . . . ?
C13 C8 C9 C10 177.0(5) . . . . ?
Rh1 C8 C9 C10 -63.5(3) . . . . ?
C7 C8 C9 C14 -176.7(5) . . . . ?
C13 C8 C9 C14 2.4(8) . . . . ?
Rh1 C8 C9 C14 122.0(5) . . . . ?
C7 C8 C9 Rh1 61.3(4) . . . . ?
C13 C8 C9 Rh1 -119.5(5) . . . . ?
C3 Rh1 C9 C10 -66.1(3) . . . . ?
N1 Rh1 C9 C10 74.3(8) . . . . ?
C6 Rh1 C9 C10 37.7(3) . . . . ?
C8 Rh1 C9 C10 116.0(4) . . . . ?
C7 Rh1 C9 C10 80.4(3) . . . . ?
Cl1 Rh1 C9 C10 -160.5(3) . . . . ?
C3 Rh1 C9 C8 177.9(3) . . . . ?
N1 Rh1 C9 C8 -41.7(9) . . . . ?
C6 Rh1 C9 C8 -78.3(3) . . . . ?
C10 Rh1 C9 C8 -116.0(4) . . . . ?
C7 Rh1 C9 C8 -35.6(3) . . . . ?
Cl1 Rh1 C9 C8 83.6(3) . . . . ?
C3 Rh1 C9 C14 55.9(6) . . . . ?
N1 Rh1 C9 C14 -163.6(6) . . . . ?
C6 Rh1 C9 C14 159.8(6) . . . . ?
C10 Rh1 C9 C14 122.1(7) . . . . ?
C8 Rh1 C9 C14 -121.9(7) . . . . ?
C7 Rh1 C9 C14 -157.5(6) . . . . ?
Cl1 Rh1 C9 C14 -38.4(5) . . . . ?
C7 C6 C10 C9 -6.0(6) . . . . ?
C11 C6 C10 C9 -176.6(5) . . . . ?
Rh1 C6 C10 C9 61.1(4) . . . . ?
C7 C6 C10 C15 170.3(5) . . . . ?
C11 C6 C10 C15 -0.3(9) . . . . ?
Rh1 C6 C10 C15 -122.5(5) . . . . ?
C7 C6 C10 Rh1 -67.2(4) . . . . ?
C11 C6 C10 Rh1 122.2(6) . . . . ?
C8 C9 C10 C6 5.1(6) . . . . ?
C14 C9 C10 C6 179.5(5) . . . . ?
Rh1 C9 C10 C6 -60.9(4) . . . . ?
C8 C9 C10 C15 -171.3(5) . . . . ?
C14 C9 C10 C15 3.1(9) . . . . ?
Rh1 C9 C10 C15 122.8(5) . . . . ?
C8 C9 C10 Rh1 66.0(3) . . . . ?
C14 C9 C10 Rh1 -119.6(5) . . . . ?
C3 Rh1 C10 C6 -119.6(3) . . . . ?
N1 Rh1 C10 C6 -41.1(4) . . . . ?
C9 Rh1 C10 C6 117.4(4) . . . . ?
C8 Rh1 C10 C6 79.2(3) . . . . ?
C7 Rh1 C10 C6 38.8(3) . . . . ?
Cl1 Rh1 C10 C6 145.1(3) . . . . ?
C3 Rh1 C10 C9 123.0(3) . . . . ?
N1 Rh1 C10 C9 -158.6(3) . . . . ?
C6 Rh1 C10 C9 -117.4(5) . . . . ?
C8 Rh1 C10 C9 -38.3(3) . . . . ?
C7 Rh1 C10 C9 -78.6(3) . . . . ?
Cl1 Rh1 C10 C9 27.6(4) . . . . ?
C3 Rh1 C10 C15 1.7(6) . . . . ?
N1 Rh1 C10 C15 80.2(6) . . . . ?
C6 Rh1 C10 C15 121.3(7) . . . . ?
C9 Rh1 C10 C15 -121.2(7) . . . . ?
C8 Rh1 C10 C15 -159.5(7) . . . . ?
C7 Rh1 C10 C15 160.2(7) . . . . ?
Cl1 Rh1 C10 C15 -93.6(6) . . . . ?
C1 N1 C16 C17 40.9(7) . . . . ?
Rh1 N1 C16 C17 -141.1(4) . . . . ?
C1 N1 C16 C21 -139.8(5) . . . . ?
Rh1 N1 C16 C21 38.3(6) . . . . ?
C21 C16 C17 C18 2.6(7) . . . . ?
N1 C16 C17 C18 -178.1(4) . . . . ?
C16 C17 C18 C19 -1.7(7) . . . . ?
C16 C17 C18 C22 178.1(5) . . . . ?
C17 C18 C19 C20 0.1(8) . . . . ?
C22 C18 C19 C20 -179.7(5) . . . . ?
C18 C19 C20 C21 0.6(8) . . . . ?
C18 C19 C20 C23 -177.9(4) . . . . ?
C19 C20 C21 C16 0.3(7) . . . . ?
C23 C20 C21 C16 178.8(4) . . . . ?
C17 C16 C21 C20 -1.9(7) . . . . ?
N1 C16 C21 C20 178.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.121
_database_code_depnum_ccdc_archive 'CCDC 980299'
#######################################################################
#
#                 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_13039

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H29 Cl N Rh'
_chemical_formula_sum            'C22 H29 Cl N Rh'
_chemical_formula_weight         445.82

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.211(3)
_cell_length_b                   25.326(5)
_cell_length_c                   13.879(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.751(4)
_cell_angle_gamma                90.00
_cell_volume                     4064.1(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    903
_cell_measurement_theta_min      2.812
_cell_measurement_theta_max      24.598

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1840
_exptl_absorpt_coefficient_mu    0.976
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_process_details   
;
absorption correction based on 14343 reflections(SADABS);Rint 0.1102 before 
and 0.0442 after.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33918
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         27.00
_reflns_number_total             8860
_reflns_number_gt                6895
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0275P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8860
_refine_ls_number_parameters     465
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.0783
_refine_ls_wR_factor_gt          0.0736
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_restrained_S_all      0.951
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.20248(2) 0.022296(10) 0.258902(18) 0.01920(7) Uani 1 1 d . . .
Cl1 Cl 0.13831(8) 0.10118(3) 0.16093(6) 0.0302(2) Uani 1 1 d . . .
N1 N 0.2344(2) -0.00982(10) 0.13279(19) 0.0205(6) Uani 1 1 d . . .
C1 C 0.1498(3) -0.03579(12) 0.0733(3) 0.0264(8) Uani 1 1 d . . .
H1 H 0.1549 -0.0517 0.0129 0.032 Uiso 1 1 calc R . .
C2 C 0.0471(3) -0.03997(13) 0.1011(2) 0.0256(8) Uani 1 1 d . . .
H2 H -0.0181 -0.0600 0.0628 0.031 Uiso 1 1 calc R . .
C3 C 0.0499(3) -0.01309(12) 0.1864(2) 0.0209(7) Uani 1 1 d . . .
C4 C -0.0520(3) -0.01088(13) 0.2211(2) 0.0244(8) Uani 1 1 d . . .
C5 C -0.1138(3) -0.05683(14) 0.2254(2) 0.0294(8) Uani 1 1 d . . .
H5 H -0.0904 -0.0896 0.2048 0.035 Uiso 1 1 calc R . .
C6 C -0.2082(3) -0.05518(17) 0.2591(3) 0.0412(10) Uani 1 1 d . . .
H6 H -0.2491 -0.0868 0.2618 0.049 Uiso 1 1 calc R . .
C7 C -0.2436(3) -0.00851(18) 0.2886(3) 0.0458(11) Uani 1 1 d . . .
H7 H -0.3079 -0.0078 0.3131 0.055 Uiso 1 1 calc R . .
C8 C -0.1858(3) 0.03763(17) 0.2828(3) 0.0415(10) Uani 1 1 d . . .
H8 H -0.2118 0.0702 0.3014 0.050 Uiso 1 1 calc R . .
C9 C -0.0898(3) 0.03660(14) 0.2498(3) 0.0310(8) Uani 1 1 d . . .
H9 H -0.0498 0.0684 0.2469 0.037 Uiso 1 1 calc R . .
C10 C 0.3395(3) 0.00036(13) 0.1059(2) 0.0257(8) Uani 1 1 d . . .
H10 H 0.3867 0.0267 0.1558 0.031 Uiso 1 1 calc R . .
C11 C 0.2168(3) 0.04857(13) 0.4128(2) 0.0233(7) Uani 1 1 d . . .
C12 C 0.2145(3) -0.00724(13) 0.4100(2) 0.0235(7) Uani 1 1 d . . .
C13 C 0.3105(3) -0.02506(13) 0.3811(2) 0.0266(8) Uani 1 1 d . . .
C14 C 0.3812(3) 0.02134(13) 0.3780(2) 0.0267(8) Uani 1 1 d . . .
C15 C 0.3227(3) 0.06596(13) 0.3956(2) 0.0254(8) Uani 1 1 d . . .
C16 C 0.1391(3) 0.08358(13) 0.4484(3) 0.0332(9) Uani 1 1 d . . .
H16A H 0.0644 0.0660 0.4369 0.050 Uiso 1 1 calc R . .
H16B H 0.1271 0.1169 0.4104 0.050 Uiso 1 1 calc R . .
H16C H 0.1747 0.0908 0.5212 0.050 Uiso 1 1 calc R . .
C17 C 0.1318(3) -0.04299(14) 0.4378(3) 0.0348(9) Uani 1 1 d . . .
H17A H 0.1679 -0.0562 0.5072 0.052 Uiso 1 1 calc R . .
H17B H 0.1119 -0.0728 0.3903 0.052 Uiso 1 1 calc R . .
H17C H 0.0614 -0.0234 0.4343 0.052 Uiso 1 1 calc R . .
C18 C 0.3447(3) -0.08149(13) 0.3761(3) 0.0377(9) Uani 1 1 d . . .
H18A H 0.3685 -0.0968 0.4446 0.057 Uiso 1 1 calc R . .
H18B H 0.4093 -0.0833 0.3487 0.057 Uiso 1 1 calc R . .
H18C H 0.2788 -0.1013 0.3318 0.057 Uiso 1 1 calc R . .
C19 C 0.4981(3) 0.01979(15) 0.3647(3) 0.0371(9) Uani 1 1 d . . .
H19A H 0.5226 0.0558 0.3557 0.056 Uiso 1 1 calc R . .
H19B H 0.4943 -0.0014 0.3046 0.056 Uiso 1 1 calc R . .
H19C H 0.5539 0.0039 0.4250 0.056 Uiso 1 1 calc R . .
C20 C 0.3596(3) 0.12253(13) 0.3989(3) 0.0379(10) Uani 1 1 d . . .
H20A H 0.4319 0.1248 0.3827 0.057 Uiso 1 1 calc R . .
H20B H 0.3715 0.1369 0.4671 0.057 Uiso 1 1 calc R . .
H20C H 0.2994 0.1429 0.3489 0.057 Uiso 1 1 calc R . .
C21 C 0.3125(3) 0.02445(15) 0.0009(3) 0.0422(10) Uani 1 1 d . . .
H21A H 0.2707 -0.0013 -0.0504 0.063 Uiso 1 1 calc R . .
H21B H 0.3848 0.0343 -0.0109 0.063 Uiso 1 1 calc R . .
H21C H 0.2645 0.0560 -0.0038 0.063 Uiso 1 1 calc R . .
C22 C 0.4123(3) -0.04944(15) 0.1166(3) 0.0439(10) Uani 1 1 d . . .
H22A H 0.4251 -0.0649 0.1841 0.066 Uiso 1 1 calc R . .
H22B H 0.4869 -0.0405 0.1085 0.066 Uiso 1 1 calc R . .
H22C H 0.3716 -0.0749 0.0642 0.066 Uiso 1 1 calc R . .
Rh1A Rh 0.63060(2) 0.237626(9) 0.270623(19) 0.01892(7) Uani 1 1 d . . .
Cl1A Cl 0.69378(7) 0.16623(3) 0.39022(6) 0.0286(2) Uani 1 1 d . . .
N1A N 0.5809(2) 0.28075(10) 0.37812(19) 0.0214(6) Uani 1 1 d . . .
C1A C 0.6561(3) 0.31453(12) 0.4273(2) 0.0226(7) Uani 1 1 d . . .
H1A H 0.6414 0.3375 0.4759 0.027 Uiso 1 1 calc R . .
C2A C 0.7626(3) 0.31622(12) 0.4062(2) 0.0235(7) Uani 1 1 d . . .
H2A H 0.8210 0.3414 0.4371 0.028 Uiso 1 1 calc R . .
C3A C 0.7759(3) 0.27977(12) 0.3395(2) 0.0211(7) Uani 1 1 d . . .
C4A C 0.8875(3) 0.27174(13) 0.3227(2) 0.0225(7) Uani 1 1 d . . .
C5A C 0.9604(3) 0.31399(14) 0.3208(3) 0.0315(8) Uani 1 1 d . . .
H5A H 0.9378 0.3488 0.3313 0.038 Uiso 1 1 calc R . .
C6A C 1.0644(3) 0.30616(15) 0.3038(3) 0.0369(9) Uani 1 1 d . . .
H6A H 1.1124 0.3355 0.3026 0.044 Uiso 1 1 calc R . .
C7A C 1.0988(3) 0.25598(15) 0.2887(3) 0.0356(9) Uani 1 1 d . . .
H7A H 1.1708 0.2507 0.2775 0.043 Uiso 1 1 calc R . .
C8A C 1.0288(3) 0.21351(15) 0.2897(3) 0.0332(9) Uani 1 1 d . . .
H8A H 1.0519 0.1789 0.2781 0.040 Uiso 1 1 calc R . .
C9A C 0.9247(3) 0.22128(14) 0.3075(2) 0.0271(8) Uani 1 1 d . . .
H9A H 0.8777 0.1917 0.3095 0.033 Uiso 1 1 calc R . .
C10A C 0.4781(3) 0.26966(13) 0.4096(3) 0.0280(8) Uani 1 1 d . . .
H10A H 0.4296 0.2431 0.3611 0.034 Uiso 1 1 calc R . .
C11A C 0.6296(3) 0.19719(13) 0.1309(2) 0.0244(8) Uani 1 1 d . . .
C12A C 0.6312(3) 0.25271(12) 0.1160(2) 0.0228(7) Uani 1 1 d . . .
C13A C 0.5297(3) 0.27430(13) 0.1300(2) 0.0236(7) Uani 1 1 d . . .
C14A C 0.4591(3) 0.23079(13) 0.1436(2) 0.0252(8) Uani 1 1 d . . .
C15A C 0.5203(3) 0.18395(13) 0.1457(2) 0.0275(8) Uani 1 1 d . . .
C16A C 0.7140(3) 0.15819(14) 0.1135(3) 0.0387(10) Uani 1 1 d . . .
H16D H 0.6884 0.1476 0.0418 0.058 Uiso 1 1 calc R . .
H16E H 0.7178 0.1271 0.1564 0.058 Uiso 1 1 calc R . .
H16F H 0.7906 0.1745 0.1310 0.058 Uiso 1 1 calc R . .
C17A C 0.7201(3) 0.28283(14) 0.0850(3) 0.0338(9) Uani 1 1 d . . .
H17D H 0.6962 0.2851 0.0106 0.051 Uiso 1 1 calc R . .
H17E H 0.7947 0.2646 0.1103 0.051 Uiso 1 1 calc R . .
H17F H 0.7277 0.3185 0.1138 0.051 Uiso 1 1 calc R . .
C18A C 0.4892(3) 0.33011(13) 0.1129(3) 0.0343(9) Uani 1 1 d . . .
H18D H 0.5560 0.3536 0.1238 0.051 Uiso 1 1 calc R . .
H18E H 0.4481 0.3393 0.1607 0.051 Uiso 1 1 calc R . .
H18F H 0.4370 0.3341 0.0430 0.051 Uiso 1 1 calc R . .
C19A C 0.3388(3) 0.23764(15) 0.1489(3) 0.0392(10) Uani 1 1 d . . .
H19D H 0.2864 0.2478 0.0818 0.059 Uiso 1 1 calc R . .
H19E H 0.3391 0.2653 0.1985 0.059 Uiso 1 1 calc R . .
H19F H 0.3126 0.2043 0.1700 0.059 Uiso 1 1 calc R . .
C20A C 0.4850(3) 0.12905(13) 0.1597(3) 0.0413(10) Uani 1 1 d . . .
H20D H 0.4108 0.1297 0.1728 0.062 Uiso 1 1 calc R . .
H20E H 0.5439 0.1128 0.2175 0.062 Uiso 1 1 calc R . .
H20F H 0.4770 0.1085 0.0979 0.062 Uiso 1 1 calc R . .
C21A C 0.5147(3) 0.24517(15) 0.5154(3) 0.0385(10) Uani 1 1 d . . .
H21D H 0.5666 0.2153 0.5178 0.058 Uiso 1 1 calc R . .
H21E H 0.4461 0.2327 0.5307 0.058 Uiso 1 1 calc R . .
H21F H 0.5550 0.2717 0.5658 0.058 Uiso 1 1 calc R . .
C22A C 0.4042(3) 0.31879(15) 0.4046(3) 0.0431(10) Uani 1 1 d . . .
H22D H 0.4470 0.3442 0.4561 0.065 Uiso 1 1 calc R . .
H22E H 0.3325 0.3089 0.4174 0.065 Uiso 1 1 calc R . .
H22F H 0.3855 0.3348 0.3369 0.065 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C3 2.020(3) . ?
Rh1 N1 2.077(3) . ?
Rh1 C13 2.148(3) . ?
Rh1 C12 2.186(3) . ?
Rh1 C11 2.190(3) . ?
Rh1 C14 2.275(3) . ?
Rh1 C15 2.277(3) . ?
Rh1 Cl1 2.4020(9) . ?
N1 C1 1.278(4) . ?
N1 C10 1.470(4) . ?
C1 C2 1.430(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.357(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.472(4) . ?
C4 C9 1.392(4) . ?
C4 C5 1.399(4) . ?
C5 C6 1.377(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.366(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(5) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C21 1.515(5) . ?
C10 C22 1.522(5) . ?
C10 H10 1.0000 . ?
C11 C12 1.414(4) . ?
C11 C15 1.457(4) . ?
C11 C16 1.494(4) . ?
C12 C13 1.428(5) . ?
C12 C17 1.497(4) . ?
C13 C14 1.467(5) . ?
C13 C18 1.497(4) . ?
C14 C15 1.400(4) . ?
C14 C19 1.497(5) . ?
C15 C20 1.498(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Rh1A C3A 2.028(3) . ?
Rh1A N1A 2.090(3) . ?
Rh1A C13A 2.155(3) . ?
Rh1A C12A 2.182(3) . ?
Rh1A C11A 2.190(3) . ?
Rh1A C14A 2.270(3) . ?
Rh1A C15A 2.273(3) . ?
Rh1A Cl1A 2.4075(9) . ?
N1A C1A 1.280(4) . ?
N1A C10A 1.482(4) . ?
C1A C2A 1.423(4) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.353(4) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.468(4) . ?
C4A C9A 1.395(4) . ?
C4A C5A 1.398(4) . ?
C5A C6A 1.378(5) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.376(5) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.376(5) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.385(4) . ?
C8A H8A 0.9500 . ?
C9A H9A 0.9500 . ?
C10A C21A 1.522(5) . ?
C10A C22A 1.526(5) . ?
C10A H10A 1.0000 . ?
C11A C12A 1.422(4) . ?
C11A C15A 1.454(5) . ?
C11A C16A 1.501(4) . ?
C12A C13A 1.423(4) . ?
C12A C17A 1.499(4) . ?
C13A C14A 1.448(4) . ?
C13A C18A 1.491(4) . ?
C14A C15A 1.397(5) . ?
C14A C19A 1.504(4) . ?
C15A C20A 1.487(4) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?

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
C3 Rh1 N1 78.43(12) . . ?
C3 Rh1 C13 112.29(13) . . ?
N1 Rh1 C13 102.27(11) . . ?
C3 Rh1 C12 95.32(12) . . ?
N1 Rh1 C12 134.52(11) . . ?
C13 Rh1 C12 38.47(12) . . ?
C3 Rh1 C11 113.09(13) . . ?
N1 Rh1 C11 164.38(11) . . ?
C13 Rh1 C11 64.13(12) . . ?
C12 Rh1 C11 37.71(11) . . ?
C3 Rh1 C14 150.78(12) . . ?
N1 Rh1 C14 102.24(11) . . ?
C13 Rh1 C14 38.60(12) . . ?
C12 Rh1 C14 63.04(12) . . ?
C11 Rh1 C14 62.46(12) . . ?
C3 Rh1 C15 150.99(12) . . ?
N1 Rh1 C15 130.30(11) . . ?
C13 Rh1 C15 62.99(12) . . ?
C12 Rh1 C15 62.65(12) . . ?
C11 Rh1 C15 38.00(11) . . ?
C14 Rh1 C15 35.82(11) . . ?
C3 Rh1 Cl1 90.36(9) . . ?
N1 Rh1 Cl1 87.94(7) . . ?
C13 Rh1 Cl1 156.48(9) . . ?
C12 Rh1 Cl1 137.45(9) . . ?
C11 Rh1 Cl1 102.04(9) . . ?
C14 Rh1 Cl1 118.83(9) . . ?
C15 Rh1 Cl1 94.20(9) . . ?
C1 N1 C10 121.1(3) . . ?
C1 N1 Rh1 114.5(2) . . ?
C10 N1 Rh1 124.1(2) . . ?
N1 C1 C2 117.4(3) . . ?
N1 C1 H1 121.3 . . ?
C2 C1 H1 121.3 . . ?
C3 C2 C1 114.8(3) . . ?
C3 C2 H2 122.6 . . ?
C1 C2 H2 122.6 . . ?
C2 C3 C4 121.1(3) . . ?
C2 C3 Rh1 114.7(2) . . ?
C4 C3 Rh1 124.1(2) . . ?
C9 C4 C5 118.2(3) . . ?
C9 C4 C3 121.3(3) . . ?
C5 C4 C3 120.4(3) . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C7 C6 C5 120.5(4) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 119.8(4) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C9 120.3(4) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C4 120.2(4) . . ?
C8 C9 H9 119.9 . . ?
C4 C9 H9 119.9 . . ?
N1 C10 C21 112.1(3) . . ?
N1 C10 C22 111.1(3) . . ?
C21 C10 C22 111.5(3) . . ?
N1 C10 H10 107.3 . . ?
C21 C10 H10 107.3 . . ?
C22 C10 H10 107.3 . . ?
C12 C11 C15 107.9(3) . . ?
C12 C11 C16 126.4(3) . . ?
C15 C11 C16 124.5(3) . . ?
C12 C11 Rh1 71.00(18) . . ?
C15 C11 Rh1 74.25(18) . . ?
C16 C11 Rh1 130.0(2) . . ?
C11 C12 C13 108.3(3) . . ?
C11 C12 C17 127.3(3) . . ?
C13 C12 C17 124.3(3) . . ?
C11 C12 Rh1 71.29(18) . . ?
C13 C12 Rh1 69.35(18) . . ?
C17 C12 Rh1 127.7(2) . . ?
C12 C13 C14 107.4(3) . . ?
C12 C13 C18 125.5(3) . . ?
C14 C13 C18 126.0(3) . . ?
C12 C13 Rh1 72.18(18) . . ?
C14 C13 Rh1 75.39(18) . . ?
C18 C13 Rh1 127.3(2) . . ?
C15 C14 C13 107.6(3) . . ?
C15 C14 C19 127.1(3) . . ?
C13 C14 C19 125.2(3) . . ?
C15 C14 Rh1 72.15(19) . . ?
C13 C14 Rh1 66.01(18) . . ?
C19 C14 Rh1 129.8(2) . . ?
C14 C15 C11 108.3(3) . . ?
C14 C15 C20 127.7(3) . . ?
C11 C15 C20 123.9(3) . . ?
C14 C15 Rh1 72.03(19) . . ?
C11 C15 Rh1 67.75(17) . . ?
C20 C15 Rh1 126.6(2) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C10 C21 H21A 109.5 . . ?
C10 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C10 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C10 C22 H22A 109.5 . . ?
C10 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C10 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3A Rh1A N1A 78.43(12) . . ?
C3A Rh1A C13A 111.04(12) . . ?
N1A Rh1A C13A 102.04(11) . . ?
C3A Rh1A C12A 95.32(12) . . ?
N1A Rh1A C12A 134.75(11) . . ?
C13A Rh1A C12A 38.31(12) . . ?
C3A Rh1A C11A 114.75(13) . . ?
N1A Rh1A C11A 163.00(11) . . ?
C13A Rh1A C11A 63.94(12) . . ?
C12A Rh1A C11A 37.97(11) . . ?
C3A Rh1A C14A 148.82(12) . . ?
N1A Rh1A C14A 100.78(11) . . ?
C13A Rh1A C14A 38.11(11) . . ?
C12A Rh1A C14A 62.81(12) . . ?
C11A Rh1A C14A 62.32(12) . . ?
C3A Rh1A C15A 152.71(13) . . ?
N1A Rh1A C15A 128.31(12) . . ?
C13A Rh1A C15A 62.66(12) . . ?
C12A Rh1A C15A 62.80(12) . . ?
C11A Rh1A C15A 37.96(12) . . ?
C14A Rh1A C15A 35.83(12) . . ?
C3A Rh1A Cl1A 91.85(9) . . ?
N1A Rh1A Cl1A 90.15(7) . . ?
C13A Rh1A Cl1A 155.69(9) . . ?
C12A Rh1A Cl1A 135.06(9) . . ?
C11A Rh1A Cl1A 99.70(9) . . ?
C14A Rh1A Cl1A 119.31(9) . . ?
C15A Rh1A Cl1A 93.26(9) . . ?
C1A N1A C10A 120.0(3) . . ?
C1A N1A Rh1A 114.0(2) . . ?
C10A N1A Rh1A 125.4(2) . . ?
N1A C1A C2A 117.2(3) . . ?
N1A C1A H1A 121.4 . . ?
C2A C1A H1A 121.4 . . ?
C3A C2A C1A 116.0(3) . . ?
C3A C2A H2A 122.0 . . ?
C1A C2A H2A 122.0 . . ?
C2A C3A C4A 121.6(3) . . ?
C2A C3A Rh1A 113.7(2) . . ?
C4A C3A Rh1A 124.6(2) . . ?
C9A C4A C5A 117.3(3) . . ?
C9A C4A C3A 121.0(3) . . ?
C5A C4A C3A 121.8(3) . . ?
C6A C5A C4A 121.4(3) . . ?
C6A C5A H5A 119.3 . . ?
C4A C5A H5A 119.3 . . ?
C7A C6A C5A 120.2(3) . . ?
C7A C6A H6A 119.9 . . ?
C5A C6A H6A 119.9 . . ?
C6A C7A C8A 120.0(3) . . ?
C6A C7A H7A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C7A C8A C9A 119.9(3) . . ?
C7A C8A H8A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C8A C9A C4A 121.3(3) . . ?
C8A C9A H9A 119.4 . . ?
C4A C9A H9A 119.4 . . ?
N1A C10A C21A 110.4(3) . . ?
N1A C10A C22A 112.1(3) . . ?
C21A C10A C22A 111.3(3) . . ?
N1A C10A H10A 107.6 . . ?
C21A C10A H10A 107.6 . . ?
C22A C10A H10A 107.6 . . ?
C12A C11A C15A 107.7(3) . . ?
C12A C11A C16A 125.8(3) . . ?
C15A C11A C16A 125.4(3) . . ?
C12A C11A Rh1A 70.73(18) . . ?
C15A C11A Rh1A 74.13(18) . . ?
C16A C11A Rh1A 129.9(2) . . ?
C11A C12A C13A 107.9(3) . . ?
C11A C12A C17A 126.1(3) . . ?
C13A C12A C17A 125.9(3) . . ?
C11A C12A Rh1A 71.30(18) . . ?
C13A C12A Rh1A 69.81(18) . . ?
C17A C12A Rh1A 127.1(2) . . ?
C12A C13A C14A 107.8(3) . . ?
C12A C13A C18A 127.0(3) . . ?
C14A C13A C18A 124.1(3) . . ?
C12A C13A Rh1A 71.88(18) . . ?
C14A C13A Rh1A 75.25(18) . . ?
C18A C13A Rh1A 128.1(2) . . ?
C15A C14A C13A 108.2(3) . . ?
C15A C14A C19A 128.4(3) . . ?
C13A C14A C19A 123.4(3) . . ?
C15A C14A Rh1A 72.22(19) . . ?
C13A C14A Rh1A 66.65(17) . . ?
C19A C14A Rh1A 128.6(2) . . ?
C14A C15A C11A 108.1(3) . . ?
C14A C15A C20A 128.4(3) . . ?
C11A C15A C20A 123.5(3) . . ?
C14A C15A Rh1A 71.95(18) . . ?
C11A C15A Rh1A 67.90(17) . . ?
C20A C15A Rh1A 125.8(2) . . ?
C11A C16A H16D 109.5 . . ?
C11A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C11A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C12A C17A H17D 109.5 . . ?
C12A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C12A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C13A C18A H18D 109.5 . . ?
C13A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C13A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C14A C19A H19D 109.5 . . ?
C14A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C14A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C15A C20A H20D 109.5 . . ?
C15A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C15A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C10A C21A H21D 109.5 . . ?
C10A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C10A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C10A C22A H22D 109.5 . . ?
C10A C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C10A C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 Rh1 N1 C1 -1.0(2) . . . . ?
C13 Rh1 N1 C1 109.6(2) . . . . ?
C12 Rh1 N1 C1 85.1(3) . . . . ?
C11 Rh1 N1 C1 138.0(4) . . . . ?
C14 Rh1 N1 C1 149.1(2) . . . . ?
C15 Rh1 N1 C1 174.5(2) . . . . ?
Cl1 Rh1 N1 C1 -91.8(2) . . . . ?
C3 Rh1 N1 C10 172.7(3) . . . . ?
C13 Rh1 N1 C10 -76.7(2) . . . . ?
C12 Rh1 N1 C10 -101.3(3) . . . . ?
C11 Rh1 N1 C10 -48.4(5) . . . . ?
C14 Rh1 N1 C10 -37.2(3) . . . . ?
C15 Rh1 N1 C10 -11.9(3) . . . . ?
Cl1 Rh1 N1 C10 81.9(2) . . . . ?
C10 N1 C1 C2 -174.7(3) . . . . ?
Rh1 N1 C1 C2 -0.8(4) . . . . ?
N1 C1 C2 C3 3.2(5) . . . . ?
C1 C2 C3 C4 176.1(3) . . . . ?
C1 C2 C3 Rh1 -4.0(4) . . . . ?
N1 Rh1 C3 C2 2.7(2) . . . . ?
C13 Rh1 C3 C2 -96.0(3) . . . . ?
C12 Rh1 C3 C2 -131.7(2) . . . . ?
C11 Rh1 C3 C2 -166.2(2) . . . . ?
C14 Rh1 C3 C2 -91.7(3) . . . . ?
C15 Rh1 C3 C2 -170.1(2) . . . . ?
Cl1 Rh1 C3 C2 90.5(2) . . . . ?
N1 Rh1 C3 C4 -177.4(3) . . . . ?
C13 Rh1 C3 C4 84.0(3) . . . . ?
C12 Rh1 C3 C4 48.2(3) . . . . ?
C11 Rh1 C3 C4 13.7(3) . . . . ?
C14 Rh1 C3 C4 88.2(3) . . . . ?
C15 Rh1 C3 C4 9.8(4) . . . . ?
Cl1 Rh1 C3 C4 -89.6(2) . . . . ?
C2 C3 C4 C9 -132.9(3) . . . . ?
Rh1 C3 C4 C9 47.2(4) . . . . ?
C2 C3 C4 C5 46.8(4) . . . . ?
Rh1 C3 C4 C5 -133.1(3) . . . . ?
C9 C4 C5 C6 -1.2(5) . . . . ?
C3 C4 C5 C6 179.1(3) . . . . ?
C4 C5 C6 C7 0.3(5) . . . . ?
C5 C6 C7 C8 1.3(6) . . . . ?
C6 C7 C8 C9 -1.9(6) . . . . ?
C7 C8 C9 C4 0.9(5) . . . . ?
C5 C4 C9 C8 0.7(5) . . . . ?
C3 C4 C9 C8 -179.6(3) . . . . ?
C1 N1 C10 C21 51.8(4) . . . . ?
Rh1 N1 C10 C21 -121.4(3) . . . . ?
C1 N1 C10 C22 -73.7(4) . . . . ?
Rh1 N1 C10 C22 113.0(3) . . . . ?
C3 Rh1 C11 C12 67.3(2) . . . . ?
N1 Rh1 C11 C12 -68.3(5) . . . . ?
C13 Rh1 C11 C12 -37.31(19) . . . . ?
C14 Rh1 C11 C12 -80.7(2) . . . . ?
C15 Rh1 C11 C12 -115.8(3) . . . . ?
Cl1 Rh1 C11 C12 162.88(17) . . . . ?
C3 Rh1 C11 C15 -176.91(18) . . . . ?
N1 Rh1 C11 C15 47.5(5) . . . . ?
C13 Rh1 C11 C15 78.5(2) . . . . ?
C12 Rh1 C11 C15 115.8(3) . . . . ?
C14 Rh1 C11 C15 35.12(18) . . . . ?
Cl1 Rh1 C11 C15 -81.30(18) . . . . ?
C3 Rh1 C11 C16 -54.8(3) . . . . ?
N1 Rh1 C11 C16 169.6(3) . . . . ?
C13 Rh1 C11 C16 -159.4(3) . . . . ?
C12 Rh1 C11 C16 -122.1(4) . . . . ?
C14 Rh1 C11 C16 157.2(3) . . . . ?
C15 Rh1 C11 C16 122.1(4) . . . . ?
Cl1 Rh1 C11 C16 40.8(3) . . . . ?
C15 C11 C12 C13 -5.8(3) . . . . ?
C16 C11 C12 C13 -174.0(3) . . . . ?
Rh1 C11 C12 C13 59.7(2) . . . . ?
C15 C11 C12 C17 170.7(3) . . . . ?
C16 C11 C12 C17 2.6(5) . . . . ?
Rh1 C11 C12 C17 -123.7(3) . . . . ?
C15 C11 C12 Rh1 -65.6(2) . . . . ?
C16 C11 C12 Rh1 126.2(3) . . . . ?
C3 Rh1 C12 C11 -121.6(2) . . . . ?
N1 Rh1 C12 C11 159.45(18) . . . . ?
C13 Rh1 C12 C11 118.8(3) . . . . ?
C14 Rh1 C12 C11 79.0(2) . . . . ?
C15 Rh1 C12 C11 38.61(19) . . . . ?
Cl1 Rh1 C12 C11 -25.2(2) . . . . ?
C3 Rh1 C12 C13 119.7(2) . . . . ?
N1 Rh1 C12 C13 40.7(3) . . . . ?
C11 Rh1 C12 C13 -118.8(3) . . . . ?
C14 Rh1 C12 C13 -39.72(19) . . . . ?
C15 Rh1 C12 C13 -80.2(2) . . . . ?
Cl1 Rh1 C12 C13 -143.96(16) . . . . ?
C3 Rh1 C12 C17 1.6(3) . . . . ?
N1 Rh1 C12 C17 -77.4(3) . . . . ?
C13 Rh1 C12 C17 -118.1(4) . . . . ?
C11 Rh1 C12 C17 123.2(4) . . . . ?
C14 Rh1 C12 C17 -157.8(3) . . . . ?
C15 Rh1 C12 C17 161.8(3) . . . . ?
Cl1 Rh1 C12 C17 98.0(3) . . . . ?
C11 C12 C13 C14 6.8(4) . . . . ?
C17 C12 C13 C14 -169.9(3) . . . . ?
Rh1 C12 C13 C14 67.8(2) . . . . ?
C11 C12 C13 C18 175.4(3) . . . . ?
C17 C12 C13 C18 -1.3(5) . . . . ?
Rh1 C12 C13 C18 -123.6(3) . . . . ?
C11 C12 C13 Rh1 -61.0(2) . . . . ?
C17 C12 C13 Rh1 122.3(3) . . . . ?
C3 Rh1 C13 C12 -69.2(2) . . . . ?
N1 Rh1 C13 C12 -151.60(18) . . . . ?
C11 Rh1 C13 C12 36.58(18) . . . . ?
C14 Rh1 C13 C12 114.1(3) . . . . ?
C15 Rh1 C13 C12 79.2(2) . . . . ?
Cl1 Rh1 C13 C12 94.3(3) . . . . ?
C3 Rh1 C13 C14 176.69(19) . . . . ?
N1 Rh1 C13 C14 94.31(19) . . . . ?
C12 Rh1 C13 C14 -114.1(3) . . . . ?
C11 Rh1 C13 C14 -77.5(2) . . . . ?
C15 Rh1 C13 C14 -34.89(18) . . . . ?
Cl1 Rh1 C13 C14 -19.8(4) . . . . ?
C3 Rh1 C13 C18 52.3(3) . . . . ?
N1 Rh1 C13 C18 -30.1(3) . . . . ?
C12 Rh1 C13 C18 121.5(4) . . . . ?
C11 Rh1 C13 C18 158.1(4) . . . . ?
C14 Rh1 C13 C18 -124.4(4) . . . . ?
C15 Rh1 C13 C18 -159.3(4) . . . . ?
Cl1 Rh1 C13 C18 -144.2(2) . . . . ?
C12 C13 C14 C15 -5.2(4) . . . . ?
C18 C13 C14 C15 -173.8(3) . . . . ?
Rh1 C13 C14 C15 60.4(2) . . . . ?
C12 C13 C14 C19 171.5(3) . . . . ?
C18 C13 C14 C19 2.9(5) . . . . ?
Rh1 C13 C14 C19 -122.9(3) . . . . ?
C12 C13 C14 Rh1 -65.6(2) . . . . ?
C18 C13 C14 Rh1 125.8(3) . . . . ?
C3 Rh1 C14 C15 -125.7(3) . . . . ?
N1 Rh1 C14 C15 146.13(19) . . . . ?
C13 Rh1 C14 C15 -119.5(3) . . . . ?
C12 Rh1 C14 C15 -79.9(2) . . . . ?
C11 Rh1 C14 C15 -37.25(19) . . . . ?
Cl1 Rh1 C14 C15 51.7(2) . . . . ?
C3 Rh1 C14 C13 -6.3(4) . . . . ?
N1 Rh1 C14 C13 -94.41(19) . . . . ?
C12 Rh1 C14 C13 39.58(19) . . . . ?
C11 Rh1 C14 C13 82.2(2) . . . . ?
C15 Rh1 C14 C13 119.5(3) . . . . ?
Cl1 Rh1 C14 C13 171.14(16) . . . . ?
C3 Rh1 C14 C19 110.4(4) . . . . ?
N1 Rh1 C14 C19 22.3(3) . . . . ?
C13 Rh1 C14 C19 116.7(4) . . . . ?
C12 Rh1 C14 C19 156.3(4) . . . . ?
C11 Rh1 C14 C19 -161.1(4) . . . . ?
C15 Rh1 C14 C19 -123.8(4) . . . . ?
Cl1 Rh1 C14 C19 -72.1(3) . . . . ?
C13 C14 C15 C11 1.6(4) . . . . ?
C19 C14 C15 C11 -174.9(3) . . . . ?
Rh1 C14 C15 C11 58.2(2) . . . . ?
C13 C14 C15 C20 -179.4(3) . . . . ?
C19 C14 C15 C20 4.0(5) . . . . ?
Rh1 C14 C15 C20 -122.8(3) . . . . ?
C13 C14 C15 Rh1 -56.6(2) . . . . ?
C19 C14 C15 Rh1 126.9(3) . . . . ?
C12 C11 C15 C14 2.6(4) . . . . ?
C16 C11 C15 C14 171.0(3) . . . . ?
Rh1 C11 C15 C14 -60.9(2) . . . . ?
C12 C11 C15 C20 -176.4(3) . . . . ?
C16 C11 C15 C20 -8.0(5) . . . . ?
Rh1 C11 C15 C20 120.1(3) . . . . ?
C12 C11 C15 Rh1 63.5(2) . . . . ?
C16 C11 C15 Rh1 -128.1(3) . . . . ?
C3 Rh1 C15 C14 125.2(3) . . . . ?
N1 Rh1 C15 C14 -45.6(2) . . . . ?
C13 Rh1 C15 C14 37.6(2) . . . . ?
C12 Rh1 C15 C14 81.0(2) . . . . ?
C11 Rh1 C15 C14 119.4(3) . . . . ?
Cl1 Rh1 C15 C14 -136.43(19) . . . . ?
C3 Rh1 C15 C11 5.9(3) . . . . ?
N1 Rh1 C15 C11 -164.91(17) . . . . ?
C13 Rh1 C15 C11 -81.8(2) . . . . ?
C12 Rh1 C15 C11 -38.30(19) . . . . ?
C14 Rh1 C15 C11 -119.4(3) . . . . ?
Cl1 Rh1 C15 C11 104.22(18) . . . . ?
C3 Rh1 C15 C20 -110.7(3) . . . . ?
N1 Rh1 C15 C20 78.5(3) . . . . ?
C13 Rh1 C15 C20 161.7(3) . . . . ?
C12 Rh1 C15 C20 -154.9(3) . . . . ?
C11 Rh1 C15 C20 -116.6(4) . . . . ?
C14 Rh1 C15 C20 124.1(4) . . . . ?
Cl1 Rh1 C15 C20 -12.4(3) . . . . ?
C3A Rh1A N1A C1A 5.5(2) . . . . ?
C13A Rh1A N1A C1A -103.8(2) . . . . ?
C12A Rh1A N1A C1A -80.5(3) . . . . ?
C11A Rh1A N1A C1A -136.8(4) . . . . ?
C14A Rh1A N1A C1A -142.7(2) . . . . ?
C15A Rh1A N1A C1A -168.4(2) . . . . ?
Cl1A Rh1A N1A C1A 97.4(2) . . . . ?
C3A Rh1A N1A C10A -165.2(3) . . . . ?
C13A Rh1A N1A C10A 85.4(3) . . . . ?
C12A Rh1A N1A C10A 108.8(3) . . . . ?
C11A Rh1A N1A C10A 52.4(5) . . . . ?
C14A Rh1A N1A C10A 46.6(3) . . . . ?
C15A Rh1A N1A C10A 20.9(3) . . . . ?
Cl1A Rh1A N1A C10A -73.4(2) . . . . ?
C10A N1A C1A C2A 168.3(3) . . . . ?
Rh1A N1A C1A C2A -2.9(4) . . . . ?
N1A C1A C2A C3A -3.3(4) . . . . ?
C1A C2A C3A C4A -170.5(3) . . . . ?
C1A C2A C3A Rh1A 8.0(4) . . . . ?
N1A Rh1A C3A C2A -7.1(2) . . . . ?
C13A Rh1A C3A C2A 91.5(3) . . . . ?
C12A Rh1A C3A C2A 127.5(2) . . . . ?
C11A Rh1A C3A C2A 161.5(2) . . . . ?
C14A Rh1A C3A C2A 84.6(3) . . . . ?
C15A Rh1A C3A C2A 162.3(2) . . . . ?
Cl1A Rh1A C3A C2A -96.9(2) . . . . ?
N1A Rh1A C3A C4A 171.3(3) . . . . ?
C13A Rh1A C3A C4A -90.1(3) . . . . ?
C12A Rh1A C3A C4A -54.1(3) . . . . ?
C11A Rh1A C3A C4A -20.0(3) . . . . ?
C14A Rh1A C3A C4A -97.0(3) . . . . ?
C15A Rh1A C3A C4A -19.2(4) . . . . ?
Cl1A Rh1A C3A C4A 81.5(3) . . . . ?
C2A C3A C4A C9A 142.0(3) . . . . ?
Rh1A C3A C4A C9A -36.4(4) . . . . ?
C2A C3A C4A C5A -38.4(5) . . . . ?
Rh1A C3A C4A C5A 143.3(3) . . . . ?
C9A C4A C5A C6A 0.4(5) . . . . ?
C3A C4A C5A C6A -179.3(3) . . . . ?
C4A C5A C6A C7A -0.2(6) . . . . ?
C5A C6A C7A C8A 0.5(6) . . . . ?
C6A C7A C8A C9A -1.0(5) . . . . ?
C7A C8A C9A C4A 1.3(5) . . . . ?
C5A C4A C9A C8A -1.0(5) . . . . ?
C3A C4A C9A C8A 178.7(3) . . . . ?
C1A N1A C10A C21A -64.2(4) . . . . ?
Rh1A N1A C10A C21A 106.0(3) . . . . ?
C1A N1A C10A C22A 60.5(4) . . . . ?
Rh1A N1A C10A C22A -129.3(3) . . . . ?
C3A Rh1A C11A C12A -64.9(2) . . . . ?
N1A Rh1A C11A C12A 73.9(4) . . . . ?
C13A Rh1A C11A C12A 37.52(19) . . . . ?
C14A Rh1A C11A C12A 80.4(2) . . . . ?
C15A Rh1A C11A C12A 115.7(3) . . . . ?
Cl1A Rh1A C11A C12A -161.47(18) . . . . ?
C3A Rh1A C11A C15A 179.39(18) . . . . ?
N1A Rh1A C11A C15A -41.8(5) . . . . ?
C13A Rh1A C11A C15A -78.2(2) . . . . ?
C12A Rh1A C11A C15A -115.7(3) . . . . ?
C14A Rh1A C11A C15A -35.32(18) . . . . ?
Cl1A Rh1A C11A C15A 82.79(18) . . . . ?
C3A Rh1A C11A C16A 56.2(3) . . . . ?
N1A Rh1A C11A C16A -165.0(3) . . . . ?
C13A Rh1A C11A C16A 158.6(4) . . . . ?
C12A Rh1A C11A C16A 121.1(4) . . . . ?
C14A Rh1A C11A C16A -158.5(4) . . . . ?
C15A Rh1A C11A C16A -123.2(4) . . . . ?
Cl1A Rh1A C11A C16A -40.4(3) . . . . ?
C15A C11A C12A C13A 4.9(4) . . . . ?
C16A C11A C12A C13A 173.6(3) . . . . ?
Rh1A C11A C12A C13A -60.5(2) . . . . ?
C15A C11A C12A C17A -171.8(3) . . . . ?
C16A C11A C12A C17A -3.1(5) . . . . ?
Rh1A C11A C12A C17A 122.8(3) . . . . ?
C15A C11A C12A Rh1A 65.4(2) . . . . ?
C16A C11A C12A Rh1A -125.8(3) . . . . ?
C3A Rh1A C12A C11A 124.3(2) . . . . ?
N1A Rh1A C12A C11A -156.70(18) . . . . ?
C13A Rh1A C12A C11A -118.0(3) . . . . ?
C14A Rh1A C12A C11A -79.0(2) . . . . ?
C15A Rh1A C12A C11A -38.54(19) . . . . ?
Cl1A Rh1A C12A C11A 26.3(2) . . . . ?
C3A Rh1A C12A C13A -117.6(2) . . . . ?
N1A Rh1A C12A C13A -38.7(2) . . . . ?
C11A Rh1A C12A C13A 118.0(3) . . . . ?
C14A Rh1A C12A C13A 39.04(18) . . . . ?
C15A Rh1A C12A C13A 79.5(2) . . . . ?
Cl1A Rh1A C12A C13A 144.37(16) . . . . ?
C3A Rh1A C12A C17A 2.7(3) . . . . ?
N1A Rh1A C12A C17A 81.7(3) . . . . ?
C13A Rh1A C12A C17A 120.3(4) . . . . ?
C11A Rh1A C12A C17A -121.6(4) . . . . ?
C14A Rh1A C12A C17A 159.4(3) . . . . ?
C15A Rh1A C12A C17A -160.2(3) . . . . ?
Cl1A Rh1A C12A C17A -95.3(3) . . . . ?
C11A C12A C13A C14A -5.8(3) . . . . ?
C17A C12A C13A C14A 170.9(3) . . . . ?
Rh1A C12A C13A C14A -67.2(2) . . . . ?
C11A C12A C13A C18A -174.1(3) . . . . ?
C17A C12A C13A C18A 2.6(5) . . . . ?
Rh1A C12A C13A C18A 124.4(3) . . . . ?
C11A C12A C13A Rh1A 61.5(2) . . . . ?
C17A C12A C13A Rh1A -121.8(3) . . . . ?
C3A Rh1A C13A C12A 70.9(2) . . . . ?
N1A Rh1A C13A C12A 153.02(18) . . . . ?
C11A Rh1A C13A C12A -37.19(18) . . . . ?
C14A Rh1A C13A C12A -114.8(3) . . . . ?
C15A Rh1A C13A C12A -79.9(2) . . . . ?
Cl1A Rh1A C13A C12A -88.4(3) . . . . ?
C3A Rh1A C13A C14A -174.26(19) . . . . ?
N1A Rh1A C13A C14A -92.18(19) . . . . ?
C12A Rh1A C13A C14A 114.8(3) . . . . ?
C11A Rh1A C13A C14A 77.6(2) . . . . ?
C15A Rh1A C13A C14A 34.93(18) . . . . ?
Cl1A Rh1A C13A C14A 26.4(3) . . . . ?
C3A Rh1A C13A C18A -52.2(3) . . . . ?
N1A Rh1A C13A C18A 29.8(3) . . . . ?
C12A Rh1A C13A C18A -123.2(4) . . . . ?
C11A Rh1A C13A C18A -160.4(3) . . . . ?
C14A Rh1A C13A C18A 122.0(4) . . . . ?
C15A Rh1A C13A C18A 157.0(3) . . . . ?
Cl1A Rh1A C13A C18A 148.4(2) . . . . ?
C12A C13A C14A C15A 4.4(4) . . . . ?
C18A C13A C14A C15A 173.2(3) . . . . ?
Rh1A C13A C14A C15A -60.6(2) . . . . ?
C12A C13A C14A C19A -173.0(3) . . . . ?
C18A C13A C14A C19A -4.3(5) . . . . ?
Rh1A C13A C14A C19A 122.0(3) . . . . ?
C12A C13A C14A Rh1A 65.0(2) . . . . ?
C18A C13A C14A Rh1A -126.3(3) . . . . ?
C3A Rh1A C14A C15A 130.1(3) . . . . ?
N1A Rh1A C14A C15A -144.52(19) . . . . ?
C13A Rh1A C14A C15A 119.7(3) . . . . ?
C12A Rh1A C14A C15A 80.4(2) . . . . ?
C11A Rh1A C14A C15A 37.41(19) . . . . ?
Cl1A Rh1A C14A C15A -48.2(2) . . . . ?
C3A Rh1A C14A C13A 10.4(3) . . . . ?
N1A Rh1A C14A C13A 95.81(19) . . . . ?
C12A Rh1A C14A C13A -39.25(18) . . . . ?
C11A Rh1A C14A C13A -82.2(2) . . . . ?
C15A Rh1A C14A C13A -119.7(3) . . . . ?
Cl1A Rh1A C14A C13A -167.87(16) . . . . ?
C3A Rh1A C14A C19A -104.6(4) . . . . ?
N1A Rh1A C14A C19A -19.2(3) . . . . ?
C13A Rh1A C14A C19A -115.0(4) . . . . ?
C12A Rh1A C14A C19A -154.2(3) . . . . ?
C11A Rh1A C14A C19A 162.8(4) . . . . ?
C15A Rh1A C14A C19A 125.3(4) . . . . ?
Cl1A Rh1A C14A C19A 77.1(3) . . . . ?
C13A C14A C15A C11A -1.4(4) . . . . ?
C19A C14A C15A C11A 175.9(3) . . . . ?
Rh1A C14A C15A C11A -58.5(2) . . . . ?
C13A C14A C15A C20A 178.9(3) . . . . ?
C19A C14A C15A C20A -3.8(6) . . . . ?
Rh1A C14A C15A C20A 121.8(3) . . . . ?
C13A C14A C15A Rh1A 57.1(2) . . . . ?
C19A C14A C15A Rh1A -125.6(3) . . . . ?
C12A C11A C15A C14A -2.2(4) . . . . ?
C16A C11A C15A C14A -171.0(3) . . . . ?
Rh1A C11A C15A C14A 61.0(2) . . . . ?
C12A C11A C15A C20A 177.5(3) . . . . ?
C16A C11A C15A C20A 8.8(5) . . . . ?
Rh1A C11A C15A C20A -119.3(3) . . . . ?
C12A C11A C15A Rh1A -63.2(2) . . . . ?
C16A C11A C15A Rh1A 128.0(3) . . . . ?
C3A Rh1A C15A C14A -120.2(3) . . . . ?
N1A Rh1A C15A C14A 46.6(2) . . . . ?
C13A Rh1A C15A C14A -37.13(19) . . . . ?
C12A Rh1A C15A C14A -80.5(2) . . . . ?
C11A Rh1A C15A C14A -119.0(3) . . . . ?
Cl1A Rh1A C15A C14A 139.37(19) . . . . ?
C3A Rh1A C15A C11A -1.2(4) . . . . ?
N1A Rh1A C15A C11A 165.61(17) . . . . ?
C13A Rh1A C15A C11A 81.9(2) . . . . ?
C12A Rh1A C15A C11A 38.55(18) . . . . ?
C14A Rh1A C15A C11A 119.0(3) . . . . ?
Cl1A Rh1A C15A C11A -101.62(18) . . . . ?
C3A Rh1A C15A C20A 115.0(4) . . . . ?
N1A Rh1A C15A C20A -78.2(3) . . . . ?
C13A Rh1A C15A C20A -161.9(4) . . . . ?
C12A Rh1A C15A C20A 154.8(4) . . . . ?
C11A Rh1A C15A C20A 116.2(4) . . . . ?
C14A Rh1A C15A C20A -124.8(4) . . . . ?
Cl1A Rh1A C15A C20A 14.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.105

#===END 



_database_code_depnum_ccdc_archive 'CCDC 980300'
