# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2006



data_global
_journal_name_full               'Chemical Communications'

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Ernesto Carmona'
_publ_contact_author_address     
;
Instituto de Investigaciones Quimicas,
Departamento de Quimica Inorganica,
Consejo Superior de Investigaciones Cientificas (CSIC) and
Universidad de SeVilla,
Avenida Americo Vespucio 49,
Isla de la Cartuja,
41092 Sevilla,
SPAIN
;

_publ_contact_author_email       guzman@us.es

_publ_section_title              
;
Unusual Fragmentation of CH2Cl2 by an Ir(III) Centre Bonded to a
Doubly Metalated TpMs Ligand (TpMs = Hydrotris(3-mesitylpyrazol-1-yl)borate)
;
loop_
_publ_author_name
'Jorge A. Lopez'
'Kurt Mereiter'
'Margarita Paneque'
'Manuel L. Poveda'
'Oracio Serrano'
'Swiatoslaw Trofimenko'
'Ernesto Carmona'

#===============================================================================
# 2 crystal structures follow, compd3 (970), and compd5 (979)
#===============================================================================

#===============================================================================
# 970
data_compd3
_database_code_depnum_ccdc_archive 'CCDC 610650'
#===============================================================================

#===============================================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            'compound 3, Ir(k3,k2-TpMs)(MeCN).solv'
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H41 B Ir N7'
_chemical_formula_sum            'C38 H41 B Ir N7'
_chemical_formula_weight         798.79

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'
B B 0.0013 0.0007 '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'
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   'P 21/c '
_symmetry_space_group_name_Hall  '-P 2ybc '

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                   14.3166(13)
_cell_length_b                   13.5819(12)
_cell_length_c                   19.9953(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.611(2)
_cell_angle_gamma                90.00
_cell_volume                     3725.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    7130
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      26.78

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1600
_exptl_absorpt_coefficient_mu    3.619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_process_details   'program SADABS, V2.10'

_exptl_special_details           
;
Compound crystallized from Et2O / pentane / CH2Cl2.

Bruker Smart APEX CCD platform 3-circle diffractometer,
full sphere data collection with 5 x 600 frames of 0.3deg
and 20sec per frame.
;

_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_decay_%        0
_diffrn_reflns_number            67158
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         30.11
_reflns_number_total             10876
_reflns_number_gt                8231
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0435P)^2^+0.7037P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10876
_refine_ls_number_parameters     432
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0823
_refine_ls_wR_factor_gt          0.0752
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.328130(7) 0.185467(7) 0.078581(5) 0.03774(4) Uani 1 1 d . . .
B B 0.3564(3) 0.3251(3) -0.0399(2) 0.0513(8) Uani 1 1 d . . .
H0B H 0.3635 0.3705 -0.0763 0.062 Uiso 1 1 calc R . .
N11 N 0.3237(2) 0.2237(2) -0.07124(13) 0.0504(6) Uani 1 1 d D . .
N12 N 0.29803(18) 0.1506(2) -0.03220(13) 0.0452(5) Uani 1 1 d D . .
C11 C 0.3071(3) 0.1921(3) -0.1373(2) 0.0664(10) Uani 1 1 d D . .
H11A H 0.3181 0.2281 -0.1739 0.080 Uiso 1 1 calc R . .
C12 C 0.2713(3) 0.0979(3) -0.14184(19) 0.0727(11) Uani 1 1 d D . .
H12A H 0.2542 0.0581 -0.1813 0.087 Uiso 1 1 calc R . .
C13 C 0.2658(2) 0.0741(3) -0.07524(16) 0.0525(7) Uani 1 1 d D . .
C14 C 0.2293(2) -0.0178(2) -0.05188(17) 0.0501(7) Uani 1 1 d D . .
C15 C 0.2937(2) -0.0945(3) -0.02494(19) 0.0593(8) Uani 1 1 d D . .
C16 C 0.2583(3) -0.1800(3) -0.0023(3) 0.0719(11) Uani 1 1 d D . .
H16A H 0.3013 -0.2307 0.0169 0.086 Uiso 1 1 calc R . .
C17 C 0.1607(3) -0.1908(3) -0.0080(3) 0.0776(12) Uani 1 1 d D . .
C18 C 0.0979(3) -0.1160(3) -0.0368(2) 0.0717(11) Uani 1 1 d D . .
H18A H 0.0319 -0.1238 -0.0412 0.086 Uiso 1 1 calc R . .
C19 C 0.1293(2) -0.0296(3) -0.05963(19) 0.0594(8) Uani 1 1 d D . .
C110 C 0.3990(3) -0.0867(3) -0.0232(3) 0.0768(12) Uani 1 1 d . . .
H11B H 0.4245 -0.0243 -0.0039 0.115 Uiso 1 1 calc R . .
H11C H 0.4046 -0.0923 -0.0698 0.115 Uiso 1 1 calc R . .
H11D H 0.4354 -0.1387 0.0051 0.115 Uiso 1 1 calc R . .
C111 C 0.1239(5) -0.2844(5) 0.0186(4) 0.135(3) Uani 1 1 d . . .
H11E H 0.0556 -0.2778 0.0142 0.203 Uiso 1 1 calc R . .
H11F H 0.1590 -0.2944 0.0668 0.203 Uiso 1 1 calc R . .
H11G H 0.1339 -0.3398 -0.0084 0.203 Uiso 1 1 calc R . .
C112 C 0.0559(3) 0.0470(3) -0.0949(2) 0.0765(11) Uani 1 1 d . . .
H11H H -0.0022 0.0393 -0.0804 0.115 Uiso 1 1 calc R . .
H11I H 0.0402 0.0392 -0.1446 0.115 Uiso 1 1 calc R . .
H11J H 0.0827 0.1114 -0.0821 0.115 Uiso 1 1 calc R . .
N21 N 0.27628(19) 0.3627(2) -0.00788(14) 0.0500(6) Uani 1 1 d D . .
N22 N 0.2572(2) 0.31133(17) 0.04543(15) 0.0451(6) Uani 1 1 d D . .
C21 C 0.2071(3) 0.4335(3) -0.02843(19) 0.0626(9) Uani 1 1 d D . .
H21A H 0.2026 0.4787 -0.0642 0.075 Uiso 1 1 calc R . .
C22 C 0.1454(3) 0.4272(3) 0.0121(2) 0.0665(10) Uani 1 1 d D . .
H22A H 0.0917 0.4673 0.0092 0.080 Uiso 1 1 calc R . .
C23 C 0.1776(2) 0.3496(3) 0.05884(17) 0.0508(7) Uani 1 1 d D . .
C24 C 0.1409(2) 0.3073(3) 0.11425(18) 0.0527(8) Uani 1 1 d D . .
C25 C 0.1509(2) 0.2057(3) 0.12806(18) 0.0531(8) Uani 1 1 d D . .
C26 C 0.1205(3) 0.1689(3) 0.1834(2) 0.0667(10) Uani 1 1 d D . .
H26A H 0.1281 0.1019 0.1933 0.080 Uiso 1 1 calc R . .
C27 C 0.0799(3) 0.2267(4) 0.2241(2) 0.0777(12) Uani 1 1 d D . .
C28 C 0.0690(3) 0.3256(4) 0.2089(2) 0.0781(13) Uani 1 1 d D . .
H28A H 0.0407 0.3654 0.2356 0.094 Uiso 1 1 calc R . .
C29 C 0.0987(2) 0.3683(3) 0.1551(2) 0.0644(10) Uani 1 1 d D . .
C210 C 0.1923(2) 0.1387(3) 0.08434(18) 0.0518(7) Uani 1 1 d . . .
H21B H 0.1477 0.1356 0.0376 0.062 Uiso 1 1 calc R . .
H21C H 0.1983 0.0729 0.1039 0.062 Uiso 1 1 calc R . .
C211 C 0.0486(6) 0.1836(5) 0.2844(4) 0.125(3) Uani 1 1 d . . .
H21D H 0.0026 0.2270 0.2959 0.188 Uiso 1 1 calc R . .
H21E H 0.1046 0.1761 0.3242 0.188 Uiso 1 1 calc R . .
H21F H 0.0189 0.1205 0.2711 0.188 Uiso 1 1 calc R . .
C212 C 0.0884(3) 0.4790(4) 0.1451(3) 0.0908(15) Uani 1 1 d . . .
H21G H 0.0856 0.5093 0.1879 0.136 Uiso 1 1 calc R . .
H21H H 0.0296 0.4935 0.1089 0.136 Uiso 1 1 calc R . .
H21I H 0.1434 0.5043 0.1321 0.136 Uiso 1 1 calc R . .
N31 N 0.4523(2) 0.31831(17) 0.01895(15) 0.0472(6) Uani 1 1 d D . .
N32 N 0.45561(16) 0.25849(17) 0.07372(12) 0.0410(5) Uani 1 1 d D . .
C31 C 0.5322(3) 0.3752(3) 0.0344(2) 0.0597(9) Uani 1 1 d D . .
H31A H 0.5467 0.4225 0.0053 0.072 Uiso 1 1 calc R . .
C32 C 0.5889(3) 0.3521(3) 0.1002(2) 0.0631(9) Uani 1 1 d D . .
H32A H 0.6487 0.3796 0.1238 0.076 Uiso 1 1 calc R . .
C33 C 0.5379(2) 0.2783(2) 0.12467(17) 0.0469(6) Uani 1 1 d D . .
C34 C 0.5574(2) 0.2244(2) 0.19081(16) 0.0458(6) Uani 1 1 d D . .
C35 C 0.4784(2) 0.2000(2) 0.21676(16) 0.0442(6) Uani 1 1 d D . .
C36 C 0.4978(2) 0.1409(3) 0.27622(16) 0.0521(7) Uani 1 1 d D . .
H36A H 0.4464 0.1239 0.2937 0.062 Uiso 1 1 calc R . .
C37 C 0.5908(3) 0.1064(3) 0.31050(17) 0.0604(9) Uani 1 1 d D . .
C38 C 0.6660(3) 0.1345(3) 0.2846(2) 0.0707(10) Uani 1 1 d D . .
H38A H 0.7288 0.1141 0.3080 0.085 Uiso 1 1 calc R . .
C39 C 0.6525(3) 0.1914(3) 0.2257(2) 0.0606(9) Uani 1 1 d D . .
C310 C 0.3759(2) 0.2322(2) 0.18216(15) 0.0451(6) Uani 1 1 d . . .
H31B H 0.3724 0.3034 0.1837 0.054 Uiso 1 1 calc R . .
H31C H 0.3332 0.2056 0.2076 0.054 Uiso 1 1 calc R . .
C311 C 0.6068(4) 0.0399(4) 0.3733(2) 0.0878(14) Uani 1 1 d . . .
H31G H 0.6540 -0.0096 0.3718 0.132 Uiso 1 1 calc R . .
H31H H 0.5463 0.0089 0.3729 0.132 Uiso 1 1 calc R . .
H31I H 0.6301 0.0781 0.4151 0.132 Uiso 1 1 calc R . .
C312 C 0.7401(3) 0.2141(5) 0.2006(3) 0.0947(16) Uani 1 1 d . . .
H31D H 0.7934 0.1724 0.2243 0.142 Uiso 1 1 calc R . .
H31E H 0.7584 0.2818 0.2102 0.142 Uiso 1 1 calc R . .
H31F H 0.7243 0.2026 0.1512 0.142 Uiso 1 1 calc R . .
N41 N 0.38703(18) 0.05667(18) 0.11255(13) 0.0443(5) Uani 1 1 d . . .
C41 C 0.4181(3) -0.0150(3) 0.1371(2) 0.0613(9) Uani 1 1 d . . .
C42 C 0.4596(5) -0.1078(4) 0.1706(3) 0.1095(19) Uani 1 1 d . . .
H42A H 0.4198 -0.1619 0.1480 0.164 Uiso 1 1 calc R . .
H42B H 0.4617 -0.1063 0.2190 0.164 Uiso 1 1 calc R . .
H42C H 0.5244 -0.1158 0.1666 0.164 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ir 0.03806(6) 0.03759(6) 0.03757(6) -0.00077(4) 0.01080(4) -0.00032(4)
B 0.057(2) 0.050(2) 0.046(2) 0.0127(15) 0.0143(17) 0.0023(15)
N11 0.0585(16) 0.0534(15) 0.0397(13) 0.0033(12) 0.0148(12) 0.0002(12)
N12 0.0489(14) 0.0491(13) 0.0371(13) -0.0007(11) 0.0114(11) 0.0004(11)
C11 0.079(3) 0.081(3) 0.0429(18) -0.0002(17) 0.0225(18) -0.005(2)
C12 0.088(3) 0.088(3) 0.0443(19) -0.0188(19) 0.0225(19) -0.020(2)
C13 0.0515(17) 0.062(2) 0.0450(17) -0.0117(15) 0.0151(14) -0.0075(14)
C14 0.0468(16) 0.0555(18) 0.0468(17) -0.0142(14) 0.0116(13) -0.0069(14)
C15 0.0508(19) 0.062(2) 0.064(2) -0.0181(17) 0.0144(16) -0.0048(15)
C16 0.068(3) 0.053(2) 0.089(3) -0.0095(19) 0.013(2) -0.0021(17)
C17 0.068(3) 0.071(3) 0.087(3) -0.006(2) 0.012(2) -0.025(2)
C18 0.048(2) 0.084(3) 0.079(3) -0.008(2) 0.0110(18) -0.0202(19)
C19 0.0484(18) 0.067(2) 0.058(2) -0.0108(17) 0.0070(15) -0.0084(15)
C110 0.055(2) 0.080(3) 0.099(3) -0.019(2) 0.028(2) 0.0043(19)
C111 0.107(5) 0.102(4) 0.181(7) 0.032(5) 0.015(4) -0.047(4)
C112 0.053(2) 0.090(3) 0.078(3) -0.001(2) 0.0045(19) 0.005(2)
N21 0.0540(15) 0.0461(14) 0.0453(14) 0.0066(11) 0.0067(12) 0.0059(11)
N22 0.0426(13) 0.0456(14) 0.0438(14) 0.0015(10) 0.0069(11) 0.0034(10)
C21 0.067(2) 0.055(2) 0.055(2) 0.0070(16) -0.0005(17) 0.0160(17)
C22 0.053(2) 0.072(2) 0.066(2) 0.0023(19) 0.0037(17) 0.0237(17)
C23 0.0387(15) 0.0591(18) 0.0487(18) -0.0045(15) 0.0030(13) 0.0094(14)
C24 0.0303(14) 0.073(2) 0.0506(18) -0.0117(15) 0.0054(13) 0.0021(13)
C25 0.0330(14) 0.073(2) 0.0520(18) -0.0123(16) 0.0095(13) -0.0104(14)
C26 0.052(2) 0.086(3) 0.067(2) -0.009(2) 0.0238(18) -0.0178(18)
C27 0.059(2) 0.112(4) 0.071(3) -0.022(3) 0.033(2) -0.022(2)
C28 0.049(2) 0.116(4) 0.073(3) -0.028(3) 0.025(2) 0.000(2)
C29 0.0384(17) 0.087(3) 0.064(2) -0.022(2) 0.0070(15) 0.0052(17)
C210 0.0463(17) 0.0548(18) 0.0553(19) -0.0080(15) 0.0163(14) -0.0075(14)
C211 0.142(6) 0.151(6) 0.118(5) -0.011(4) 0.093(5) -0.028(4)
C212 0.080(3) 0.097(3) 0.092(3) -0.025(3) 0.019(2) 0.032(2)
N31 0.0489(14) 0.0457(14) 0.0500(15) 0.0072(11) 0.0188(12) -0.0007(10)
N32 0.0421(12) 0.0411(12) 0.0401(13) 0.0018(10) 0.0122(10) 0.0004(10)
C31 0.063(2) 0.0541(19) 0.067(2) 0.0081(17) 0.0260(18) -0.0076(16)
C32 0.0500(19) 0.066(2) 0.071(2) 0.0071(19) 0.0140(17) -0.0159(17)
C33 0.0389(15) 0.0495(16) 0.0525(18) -0.0019(14) 0.0132(13) -0.0016(13)
C34 0.0432(15) 0.0486(16) 0.0431(16) -0.0035(13) 0.0084(12) -0.0016(13)
C35 0.0443(16) 0.0460(16) 0.0404(15) -0.0086(12) 0.0092(12) -0.0025(12)
C36 0.0578(19) 0.0536(18) 0.0434(17) -0.0040(14) 0.0123(14) -0.0020(15)
C37 0.070(2) 0.065(2) 0.0392(17) 0.0024(15) 0.0044(16) 0.0094(17)
C38 0.055(2) 0.092(3) 0.055(2) 0.003(2) -0.0009(17) 0.015(2)
C39 0.0435(18) 0.080(3) 0.054(2) 0.0022(17) 0.0073(15) 0.0041(15)
C310 0.0454(16) 0.0496(16) 0.0396(15) -0.0038(13) 0.0114(12) 0.0003(13)
C311 0.097(3) 0.098(3) 0.059(3) 0.020(2) 0.008(2) 0.010(3)
C312 0.042(2) 0.156(5) 0.082(3) 0.027(3) 0.012(2) 0.010(3)
N41 0.0488(14) 0.0402(12) 0.0434(13) 0.0004(11) 0.0126(11) -0.0008(11)
C41 0.069(2) 0.0496(18) 0.063(2) 0.0021(16) 0.0155(18) 0.0089(16)
C42 0.131(5) 0.067(3) 0.124(5) 0.032(3) 0.024(4) 0.034(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir N41 1.976(2) . ?
Ir N22 2.002(2) . ?
Ir C210 2.080(3) . ?
Ir C310 2.086(3) . ?
Ir N32 2.104(2) . ?
Ir N12 2.184(2) . ?
B N11 1.531(5) . ?
B N31 1.535(5) . ?
B N21 1.550(5) . ?
B H0B 0.9800 . ?
N11 C11 1.344(4) . ?
N11 N12 1.376(4) . ?
N12 C13 1.344(4) . ?
C11 C12 1.371(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.394(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.480(5) . ?
C14 C15 1.393(5) . ?
C14 C19 1.405(4) . ?
C15 C16 1.394(5) . ?
C15 C110 1.503(5) . ?
C16 C17 1.377(6) . ?
C16 H16A 0.9300 . ?
C17 C18 1.370(6) . ?
C17 C111 1.529(7) . ?
C18 C19 1.381(5) . ?
C18 H18A 0.9300 . ?
C19 C112 1.504(5) . ?
C110 H11B 0.9600 . ?
C110 H11C 0.9600 . ?
C110 H11D 0.9600 . ?
C111 H11E 0.9600 . ?
C111 H11F 0.9600 . ?
C111 H11G 0.9600 . ?
C112 H11H 0.9600 . ?
C112 H11I 0.9600 . ?
C112 H11J 0.9600 . ?
N21 C21 1.358(4) . ?
N21 N22 1.365(4) . ?
N22 C23 1.348(4) . ?
C21 C22 1.360(5) . ?
C21 H21A 0.9300 . ?
C22 C23 1.397(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.472(5) . ?
C24 C25 1.407(5) . ?
C24 C29 1.415(5) . ?
C25 C26 1.392(5) . ?
C25 C210 1.496(5) . ?
C26 C27 1.375(6) . ?
C26 H26A 0.9300 . ?
C27 C28 1.376(6) . ?
C27 C211 1.518(7) . ?
C28 C29 1.391(6) . ?
C28 H28A 0.9300 . ?
C29 C212 1.519(6) . ?
C210 H21B 0.9700 . ?
C210 H21C 0.9700 . ?
C211 H21D 0.9600 . ?
C211 H21E 0.9600 . ?
C211 H21F 0.9600 . ?
C212 H21G 0.9600 . ?
C212 H21H 0.9600 . ?
C212 H21I 0.9600 . ?
N31 C31 1.341(4) . ?
N31 N32 1.353(3) . ?
N32 C33 1.347(4) . ?
C31 C32 1.370(5) . ?
C31 H31A 0.9300 . ?
C32 C33 1.407(4) . ?
C32 H32A 0.9300 . ?
C33 C34 1.467(4) . ?
C34 C35 1.412(4) . ?
C34 C39 1.414(4) . ?
C35 C36 1.394(4) . ?
C35 C310 1.498(4) . ?
C36 C37 1.393(5) . ?
C36 H36A 0.9300 . ?
C37 C38 1.376(5) . ?
C37 C311 1.510(5) . ?
C38 C39 1.376(5) . ?
C38 H38A 0.9300 . ?
C39 C312 1.510(5) . ?
C310 H31B 0.9700 . ?
C310 H31C 0.9700 . ?
C311 H31G 0.9600 . ?
C311 H31H 0.9600 . ?
C311 H31I 0.9600 . ?
C312 H31D 0.9600 . ?
C312 H31E 0.9600 . ?
C312 H31F 0.9600 . ?
N41 C41 1.123(4) . ?
C41 C42 1.471(6) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?

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
N41 Ir N22 174.82(10) . . ?
N41 Ir C210 91.40(12) . . ?
N22 Ir C210 83.43(13) . . ?
N41 Ir C310 86.64(11) . . ?
N22 Ir C310 93.46(12) . . ?
C210 Ir C310 94.84(12) . . ?
N41 Ir N32 98.20(9) . . ?
N22 Ir N32 86.94(10) . . ?
C210 Ir N32 169.66(12) . . ?
C310 Ir N32 81.94(10) . . ?
N41 Ir N12 95.62(10) . . ?
N22 Ir N12 85.11(11) . . ?
C210 Ir N12 94.21(11) . . ?
C310 Ir N12 170.61(11) . . ?
N32 Ir N12 88.71(9) . . ?
N11 B N31 111.2(3) . . ?
N11 B N21 106.8(3) . . ?
N31 B N21 108.0(3) . . ?
N11 B H0B 110.3 . . ?
N31 B H0B 110.3 . . ?
N21 B H0B 110.3 . . ?
C11 N11 N12 109.1(3) . . ?
C11 N11 B 129.6(3) . . ?
N12 N11 B 121.1(3) . . ?
C13 N12 N11 107.0(2) . . ?
C13 N12 Ir 138.5(2) . . ?
N11 N12 Ir 114.33(19) . . ?
N11 C11 C12 108.7(3) . . ?
N11 C11 H11A 125.7 . . ?
C12 C11 H11A 125.7 . . ?
C11 C12 C13 106.0(3) . . ?
C11 C12 H12A 127.0 . . ?
C13 C12 H12A 127.0 . . ?
N12 C13 C12 109.2(3) . . ?
N12 C13 C14 122.5(3) . . ?
C12 C13 C14 128.2(3) . . ?
C15 C14 C19 119.9(3) . . ?
C15 C14 C13 119.9(3) . . ?
C19 C14 C13 120.2(3) . . ?
C14 C15 C16 119.2(3) . . ?
C14 C15 C110 120.3(3) . . ?
C16 C15 C110 120.4(4) . . ?
C17 C16 C15 121.1(4) . . ?
C17 C16 H16A 119.5 . . ?
C15 C16 H16A 119.5 . . ?
C18 C17 C16 119.0(4) . . ?
C18 C17 C111 120.9(4) . . ?
C16 C17 C111 120.2(5) . . ?
C17 C18 C19 122.2(4) . . ?
C17 C18 H18A 118.9 . . ?
C19 C18 H18A 118.9 . . ?
C18 C19 C14 118.6(3) . . ?
C18 C19 C112 119.5(3) . . ?
C14 C19 C112 121.8(3) . . ?
C15 C110 H11B 109.5 . . ?
C15 C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C15 C110 H11D 109.5 . . ?
H11B C110 H11D 109.5 . . ?
H11C C110 H11D 109.5 . . ?
C17 C111 H11E 109.5 . . ?
C17 C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C17 C111 H11G 109.5 . . ?
H11E C111 H11G 109.5 . . ?
H11F C111 H11G 109.5 . . ?
C19 C112 H11H 109.5 . . ?
C19 C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
C19 C112 H11J 109.5 . . ?
H11H C112 H11J 109.5 . . ?
H11I C112 H11J 109.5 . . ?
C21 N21 N22 107.9(3) . . ?
C21 N21 B 132.1(3) . . ?
N22 N21 B 119.4(2) . . ?
C23 N22 N21 109.1(2) . . ?
C23 N22 Ir 129.9(2) . . ?
N21 N22 Ir 119.9(2) . . ?
N21 C21 C22 108.5(3) . . ?
N21 C21 H21A 125.8 . . ?
C22 C21 H21A 125.8 . . ?
C21 C22 C23 107.4(3) . . ?
C21 C22 H22A 126.3 . . ?
C23 C22 H22A 126.3 . . ?
N22 C23 C22 107.1(3) . . ?
N22 C23 C24 120.2(3) . . ?
C22 C23 C24 132.7(3) . . ?
C25 C24 C29 119.8(3) . . ?
C25 C24 C23 119.5(3) . . ?
C29 C24 C23 120.6(3) . . ?
C26 C25 C24 118.1(3) . . ?
C26 C25 C210 120.8(3) . . ?
C24 C25 C210 121.1(3) . . ?
C27 C26 C25 123.1(4) . . ?
C27 C26 H26A 118.4 . . ?
C25 C26 H26A 118.4 . . ?
C26 C27 C28 117.9(4) . . ?
C26 C27 C211 121.3(5) . . ?
C28 C27 C211 120.8(4) . . ?
C27 C28 C29 122.5(4) . . ?
C27 C28 H28A 118.7 . . ?
C29 C28 H28A 118.7 . . ?
C28 C29 C24 118.5(4) . . ?
C28 C29 C212 118.4(4) . . ?
C24 C29 C212 123.0(4) . . ?
C25 C210 Ir 112.3(2) . . ?
C25 C210 H21B 109.1 . . ?
Ir C210 H21B 109.1 . . ?
C25 C210 H21C 109.1 . . ?
Ir C210 H21C 109.1 . . ?
H21B C210 H21C 107.9 . . ?
C27 C211 H21D 109.5 . . ?
C27 C211 H21E 109.5 . . ?
H21D C211 H21E 109.5 . . ?
C27 C211 H21F 109.5 . . ?
H21D C211 H21F 109.5 . . ?
H21E C211 H21F 109.5 . . ?
C29 C212 H21G 109.5 . . ?
C29 C212 H21H 109.5 . . ?
H21G C212 H21H 109.5 . . ?
C29 C212 H21I 109.5 . . ?
H21G C212 H21I 109.5 . . ?
H21H C212 H21I 109.5 . . ?
C31 N31 N32 109.2(3) . . ?
C31 N31 B 131.2(3) . . ?
N32 N31 B 118.2(2) . . ?
C33 N32 N31 108.2(2) . . ?
C33 N32 Ir 130.0(2) . . ?
N31 N32 Ir 119.37(19) . . ?
N31 C31 C32 108.8(3) . . ?
N31 C31 H31A 125.6 . . ?
C32 C31 H31A 125.6 . . ?
C31 C32 C33 105.9(3) . . ?
C31 C32 H32A 127.1 . . ?
C33 C32 H32A 127.1 . . ?
N32 C33 C32 107.9(3) . . ?
N32 C33 C34 118.8(3) . . ?
C32 C33 C34 133.3(3) . . ?
C35 C34 C39 120.3(3) . . ?
C35 C34 C33 118.9(3) . . ?
C39 C34 C33 120.7(3) . . ?
C36 C35 C34 117.7(3) . . ?
C36 C35 C310 119.4(3) . . ?
C34 C35 C310 122.9(3) . . ?
C37 C36 C35 122.8(3) . . ?
C37 C36 H36A 118.6 . . ?
C35 C36 H36A 118.6 . . ?
C38 C37 C36 117.5(3) . . ?
C38 C37 C311 122.0(4) . . ?
C36 C37 C311 120.5(4) . . ?
C37 C38 C39 123.1(3) . . ?
C37 C38 H38A 118.5 . . ?
C39 C38 H38A 118.5 . . ?
C38 C39 C34 118.7(3) . . ?
C38 C39 C312 118.2(3) . . ?
C34 C39 C312 123.1(3) . . ?
C35 C310 Ir 111.69(19) . . ?
C35 C310 H31B 109.3 . . ?
Ir C310 H31B 109.3 . . ?
C35 C310 H31C 109.3 . . ?
Ir C310 H31C 109.3 . . ?
H31B C310 H31C 107.9 . . ?
C37 C311 H31G 109.5 . . ?
C37 C311 H31H 109.5 . . ?
H31G C311 H31H 109.5 . . ?
C37 C311 H31I 109.5 . . ?
H31G C311 H31I 109.5 . . ?
H31H C311 H31I 109.5 . . ?
C39 C312 H31D 109.5 . . ?
C39 C312 H31E 109.5 . . ?
H31D C312 H31E 109.5 . . ?
C39 C312 H31F 109.5 . . ?
H31D C312 H31F 109.5 . . ?
H31E C312 H31F 109.5 . . ?
C41 N41 Ir 173.8(3) . . ?
N41 C41 C42 178.8(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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
#C310 Ir N12 C13 143.8(6) . . . . ?
#C310 Ir N12 N11 -31.0(7) . . . . ?
#N41 Ir N22 C23 23.8(13) . . . . ?
#N41 Ir N22 N21 -143.1(11) . . . . ?
N31 B N11 C11 -121.2(4) . . . . ?
N21 B N11 C11 121.2(4) . . . . ?
N31 B N11 N12 64.9(4) . . . . ?
N21 B N11 N12 -52.7(4) . . . . ?
C11 N11 N12 C13 0.2(4) . . . . ?
B N11 N12 C13 175.2(3) . . . . ?
C11 N11 N12 Ir 176.6(2) . . . . ?
B N11 N12 Ir -8.4(4) . . . . ?
N41 Ir N12 C13 40.2(3) . . . . ?
N22 Ir N12 C13 -134.6(3) . . . . ?
C210 Ir N12 C13 -51.6(3) . . . . ?
N32 Ir N12 C13 138.4(3) . . . . ?
N41 Ir N12 N11 -134.5(2) . . . . ?
N22 Ir N12 N11 50.6(2) . . . . ?
C210 Ir N12 N11 133.7(2) . . . . ?
N32 Ir N12 N11 -36.4(2) . . . . ?
N12 N11 C11 C12 -0.6(4) . . . . ?
B N11 C11 C12 -175.1(4) . . . . ?
N11 C11 C12 C13 0.7(5) . . . . ?
N11 N12 C13 C12 0.3(4) . . . . ?
Ir N12 C13 C12 -174.8(3) . . . . ?
N11 N12 C13 C14 -178.5(3) . . . . ?
Ir N12 C13 C14 6.5(5) . . . . ?
C11 C12 C13 N12 -0.6(5) . . . . ?
C11 C12 C13 C14 178.1(4) . . . . ?
N12 C13 C14 C15 -89.6(4) . . . . ?
C12 C13 C14 C15 91.9(5) . . . . ?
N12 C13 C14 C19 93.2(4) . . . . ?
C12 C13 C14 C19 -85.3(5) . . . . ?
C19 C14 C15 C16 -3.6(5) . . . . ?
C13 C14 C15 C16 179.2(3) . . . . ?
C19 C14 C15 C110 173.7(3) . . . . ?
C13 C14 C15 C110 -3.5(5) . . . . ?
C14 C15 C16 C17 1.8(6) . . . . ?
C110 C15 C16 C17 -175.5(4) . . . . ?
C15 C16 C17 C18 0.4(7) . . . . ?
C15 C16 C17 C111 -178.6(5) . . . . ?
C16 C17 C18 C19 -0.9(7) . . . . ?
C111 C17 C18 C19 178.2(5) . . . . ?
C17 C18 C19 C14 -1.0(6) . . . . ?
C17 C18 C19 C112 176.2(4) . . . . ?
C15 C14 C19 C18 3.2(5) . . . . ?
C13 C14 C19 C18 -179.6(3) . . . . ?
C15 C14 C19 C112 -173.9(4) . . . . ?
C13 C14 C19 C112 3.3(5) . . . . ?
N11 B N21 C21 -107.1(4) . . . . ?
N31 B N21 C21 133.2(3) . . . . ?
N11 B N21 N22 62.2(4) . . . . ?
N31 B N21 N22 -57.4(4) . . . . ?
C21 N21 N22 C23 -0.5(4) . . . . ?
B N21 N22 C23 -172.2(3) . . . . ?
C21 N21 N22 Ir 168.9(2) . . . . ?
B N21 N22 Ir -2.8(4) . . . . ?
C210 Ir N22 C23 27.4(3) . . . . ?
C310 Ir N22 C23 -67.1(3) . . . . ?
N32 Ir N22 C23 -148.9(3) . . . . ?
N12 Ir N22 C23 122.2(3) . . . . ?
C210 Ir N22 N21 -139.6(2) . . . . ?
C310 Ir N22 N21 126.0(2) . . . . ?
N32 Ir N22 N21 44.2(2) . . . . ?
N12 Ir N22 N21 -44.7(2) . . . . ?
N22 N21 C21 C22 0.5(4) . . . . ?
B N21 C21 C22 170.8(3) . . . . ?
N21 C21 C22 C23 -0.3(4) . . . . ?
N21 N22 C23 C22 0.3(4) . . . . ?
Ir N22 C23 C22 -167.7(2) . . . . ?
N21 N22 C23 C24 179.8(3) . . . . ?
Ir N22 C23 C24 11.8(5) . . . . ?
C21 C22 C23 N22 0.0(4) . . . . ?
C21 C22 C23 C24 -179.4(4) . . . . ?
N22 C23 C24 C25 -32.8(5) . . . . ?
C22 C23 C24 C25 146.5(4) . . . . ?
N22 C23 C24 C29 145.1(3) . . . . ?
C22 C23 C24 C29 -35.6(6) . . . . ?
C29 C24 C25 C26 -1.5(5) . . . . ?
C23 C24 C25 C26 176.4(3) . . . . ?
C29 C24 C25 C210 178.0(3) . . . . ?
C23 C24 C25 C210 -4.1(5) . . . . ?
C24 C25 C26 C27 1.2(6) . . . . ?
C210 C25 C26 C27 -178.4(4) . . . . ?
C25 C26 C27 C28 0.0(6) . . . . ?
C25 C26 C27 C211 -179.4(5) . . . . ?
C26 C27 C28 C29 -0.9(7) . . . . ?
C211 C27 C28 C29 178.5(5) . . . . ?
C27 C28 C29 C24 0.6(6) . . . . ?
C27 C28 C29 C212 -176.8(4) . . . . ?
C25 C24 C29 C28 0.7(5) . . . . ?
C23 C24 C29 C28 -177.2(3) . . . . ?
C25 C24 C29 C212 177.9(3) . . . . ?
C23 C24 C29 C212 0.1(5) . . . . ?
C26 C25 C210 Ir -126.2(3) . . . . ?
C24 C25 C210 Ir 54.3(4) . . . . ?
N41 Ir C210 C25 124.9(3) . . . . ?
N22 Ir C210 C25 -54.8(3) . . . . ?
C310 Ir C210 C25 38.2(3) . . . . ?
N32 Ir C210 C25 -33.2(8) . . . . ?
N12 Ir C210 C25 -139.3(3) . . . . ?
N11 B N31 C31 137.3(3) . . . . ?
N21 B N31 C31 -105.8(4) . . . . ?
N11 B N31 N32 -57.3(4) . . . . ?
N21 B N31 N32 59.6(3) . . . . ?
C31 N31 N32 C33 0.6(3) . . . . ?
B N31 N32 C33 -167.8(3) . . . . ?
C31 N31 N32 Ir 164.6(2) . . . . ?
B N31 N32 Ir -3.8(3) . . . . ?
N41 Ir N32 C33 -60.8(3) . . . . ?
N22 Ir N32 C33 118.5(3) . . . . ?
C210 Ir N32 C33 97.1(7) . . . . ?
C310 Ir N32 C33 24.6(3) . . . . ?
N12 Ir N32 C33 -156.3(3) . . . . ?
N41 Ir N32 N31 139.1(2) . . . . ?
N22 Ir N32 N31 -41.5(2) . . . . ?
C210 Ir N32 N31 -63.0(7) . . . . ?
C310 Ir N32 N31 -135.5(2) . . . . ?
N12 Ir N32 N31 43.6(2) . . . . ?
N32 N31 C31 C32 0.2(4) . . . . ?
B N31 C31 C32 166.6(3) . . . . ?
N31 C31 C32 C33 -0.9(4) . . . . ?
N31 N32 C33 C32 -1.1(4) . . . . ?
Ir N32 C33 C32 -162.9(2) . . . . ?
N31 N32 C33 C34 178.5(3) . . . . ?
Ir N32 C33 C34 16.7(4) . . . . ?
C31 C32 C33 N32 1.2(4) . . . . ?
C31 C32 C33 C34 -178.4(3) . . . . ?
N32 C33 C34 C35 -35.9(4) . . . . ?
C32 C33 C34 C35 143.6(4) . . . . ?
N32 C33 C34 C39 139.7(3) . . . . ?
C32 C33 C34 C39 -40.7(6) . . . . ?
C39 C34 C35 C36 -1.5(5) . . . . ?
C33 C34 C35 C36 174.2(3) . . . . ?
C39 C34 C35 C310 -179.7(3) . . . . ?
C33 C34 C35 C310 -4.1(4) . . . . ?
C34 C35 C36 C37 0.4(5) . . . . ?
C310 C35 C36 C37 178.7(3) . . . . ?
C35 C36 C37 C38 1.5(5) . . . . ?
C35 C36 C37 C311 -177.9(4) . . . . ?
C36 C37 C38 C39 -2.5(6) . . . . ?
C311 C37 C38 C39 177.0(4) . . . . ?
C37 C38 C39 C34 1.4(6) . . . . ?
C37 C38 C39 C312 -177.5(4) . . . . ?
C35 C34 C39 C38 0.6(5) . . . . ?
C33 C34 C39 C38 -174.9(3) . . . . ?
C35 C34 C39 C312 179.5(4) . . . . ?
C33 C34 C39 C312 3.9(6) . . . . ?
C36 C35 C310 Ir -121.2(3) . . . . ?
C34 C35 C310 Ir 57.0(3) . . . . ?
N41 Ir C310 C35 44.5(2) . . . . ?
N22 Ir C310 C35 -140.7(2) . . . . ?
C210 Ir C310 C35 135.6(2) . . . . ?
N32 Ir C310 C35 -54.3(2) . . . . ?
#N12 Ir C310 C35 -59.8(7) . . . . ?
#N22 Ir N41 C41 -56(3) . . . . ?
#C210 Ir N41 C41 -60(3) . . . . ?
#C310 Ir N41 C41 35(3) . . . . ?
#N32 Ir N41 C41 116(3) . . . . ?
#N12 Ir N41 C41 -154(3) . . . . ?
#Ir N41 C41 C42 -45(24) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        30.11
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         2.252
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.098

# start Validation Reply Form
#_vrf_PLAT094_compd3
#;
#PROBLEM: Ratio of Maximum / Minimum Residual Density .... 2.34.
#RESPONSE: This is an Ir compound with highest maximum residual
#density 0.7 Angstroems off from Ir. This residual density may
#be related to absorption effects and possibly also to the disordered
#solvent content of the compound (see below).
#;
#_vrf_PLAT220_compd3
#;
#PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.05 Ratio.
#RESPONSE: This is a large Ir complex with terminal atoms far off
#Ir (6.4 to 7.0 Angstroems) showing the usual larger displacement
#ellipsoids for terminal atoms. Moreover, the compound is a solvate
#with disordered solvent, which has been squeezed with program
#PLATON (A.L. Spek, 2004).
#;
#_vrf_PLAT222_compd3
#;
#PROBLEM: Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.76 Ratio.
#RESPONSE: See previous alert.
#;
#_vrf_PLAT242_compd3
#;
#PROBLEM: Check Low Ueq as Compared to Neighbors for C17 and C41.
#RESPONSE: C17 is an arene carbon, assignment unambiguous.
#C41 is an acetonitrile carbon, assignment unambigous.
#;
#_vrf_PLAT601_compd3
#;
#PROBLEM: Structure Contains Solvent Accessible VOIDS of 95.00 A**3
#RESPONSE: Compound is a solvate with diffuse solvent peaks in a
#cavity of about 95 A^3^ per asymmetric unit (4 cavities per unit
#cell), according to program PLATON (A.L. Spek, 2004).
#Therefore the solvent was squeezed with program PLATON prior to
#final refinement. Chemical formula and derived quantities do not
#contain a solvent content.
#;
# end Validation Reply Form

#===END

#===============================================================================
# 979
data_compd5
_database_code_depnum_ccdc_archive 'CCDC 610651'
#===============================================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            'compound 5, IrCl(TpMs)(=CH-pzMs)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H53 B Cl Ir N8'
_chemical_formula_sum            'C49 H53 B Cl Ir N8'
_chemical_formula_weight         992.45

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'
B B 0.0013 0.0007 '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           Tetragonal
_symmetry_space_group_name_H-M   'I -4 2 d '
_symmetry_space_group_name_Hall  'I -4 2bw '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   22.4579(6)
_cell_length_b                   22.4579(6)
_cell_length_c                   35.6656(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     17988.2(11)
_cell_formula_units_Z            16
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7045
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      26.98

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8032
_exptl_absorpt_coefficient_mu    3.072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_T_max  0.58
_exptl_absorpt_process_details   'program SADABS, V2.10'

_exptl_special_details           
;
Orange prisms with bipyramidal terminations from
pentane / CH2Cl2 / Et2O.

Bruker Smart APEX CCD platform 3-circle diffractometer,
hemisphere data collection with 600+600+418 frames of
0.3deg and 25sec per frame.
;

_diffrn_ambient_temperature      173(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_decay_%        0
_diffrn_reflns_number            71652
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         26.99
_reflns_number_total             9809
_reflns_number_gt                9059
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0072P)^2^+31.4682P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.005(5)
_refine_ls_number_reflns         9809
_refine_ls_number_parameters     552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0578
_refine_ls_wR_factor_gt          0.0560
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.226492(7) 0.330692(7) 0.247464(4) 0.02246(4) Uani 1 1 d . . .
Cl Cl 0.26701(5) 0.36646(5) 0.19150(3) 0.0288(2) Uani 1 1 d . . .
B B 0.2210(2) 0.4141(2) 0.31868(13) 0.0256(10) Uani 1 1 d . . .
H0B H 0.2185 0.4394 0.3417 0.031 Uiso 1 1 calc R . .
N11 N 0.19780(17) 0.35123(16) 0.32712(10) 0.0290(8) Uani 1 1 d . . .
N12 N 0.19178(16) 0.30831(16) 0.29976(10) 0.0279(8) Uani 1 1 d . . .
C11 C 0.1743(2) 0.3304(2) 0.35921(11) 0.0347(10) Uani 1 1 d . . .
H11 H 0.1721 0.3515 0.3822 0.042 Uiso 1 1 calc R . .
C12 C 0.1540(2) 0.2734(2) 0.35329(12) 0.0360(11) Uani 1 1 d . . .
H12 H 0.1362 0.2476 0.3712 0.043 Uiso 1 1 calc R . .
C13 C 0.16476(19) 0.26128(18) 0.31567(12) 0.0277(9) Uani 1 1 d . . .
C14 C 0.1493(2) 0.2054(2) 0.29555(12) 0.0294(10) Uani 1 1 d . . .
C15 C 0.0918(2) 0.19866(19) 0.28033(12) 0.0291(10) Uani 1 1 d . . .
C16 C 0.0789(2) 0.14544(19) 0.26170(12) 0.0337(11) Uani 1 1 d . . .
H16 H 0.0405 0.1406 0.2509 0.040 Uiso 1 1 calc R . .
C17 C 0.1191(2) 0.10013(19) 0.25830(13) 0.0365(11) Uani 1 1 d . . .
C18 C 0.1747(3) 0.1065(2) 0.27509(14) 0.0427(12) Uani 1 1 d . . .
H18 H 0.2029 0.0752 0.2730 0.051 Uiso 1 1 calc R . .
C19 C 0.1897(2) 0.1580(2) 0.29493(12) 0.0315(10) Uani 1 1 d . . .
C110 C 0.0442(2) 0.2449(2) 0.28441(14) 0.0356(12) Uani 1 1 d . . .
H11A H 0.0267 0.2533 0.2598 0.053 Uiso 1 1 calc R . .
H11B H 0.0615 0.2814 0.2947 0.053 Uiso 1 1 calc R . .
H11C H 0.0132 0.2301 0.3014 0.053 Uiso 1 1 calc R . .
C111 C 0.1035(3) 0.0434(2) 0.23737(16) 0.0558(16) Uani 1 1 d . . .
H11D H 0.0605 0.0365 0.2389 0.084 Uiso 1 1 calc R . .
H11E H 0.1247 0.0097 0.2487 0.084 Uiso 1 1 calc R . .
H11F H 0.1152 0.0473 0.2110 0.084 Uiso 1 1 calc R . .
C112 C 0.2480(2) 0.1595(2) 0.31597(14) 0.0411(13) Uani 1 1 d . . .
H11G H 0.2799 0.1444 0.2998 0.062 Uiso 1 1 calc R . .
H11H H 0.2450 0.1346 0.3384 0.062 Uiso 1 1 calc R . .
H11I H 0.2571 0.2006 0.3233 0.062 Uiso 1 1 calc R . .
N21 N 0.28545(16) 0.41027(15) 0.30531(10) 0.0267(8) Uani 1 1 d . . .
N22 N 0.30123(17) 0.37198(16) 0.27697(10) 0.0278(8) Uani 1 1 d . . .
C21 C 0.3342(2) 0.4396(2) 0.31721(13) 0.0330(10) Uani 1 1 d . . .
H21 H 0.3353 0.4685 0.3366 0.040 Uiso 1 1 calc R . .
C22 C 0.3815(2) 0.4207(2) 0.29668(14) 0.0362(12) Uani 1 1 d . . .
H22 H 0.4216 0.4336 0.2990 0.043 Uiso 1 1 calc R . .
C23 C 0.3597(2) 0.3787(2) 0.27163(13) 0.0299(10) Uani 1 1 d . . .
C24 C 0.39425(18) 0.3390(2) 0.24586(13) 0.0325(10) Uani 1 1 d . . .
C25 C 0.4135(2) 0.3585(2) 0.21068(14) 0.0398(12) Uani 1 1 d . . .
C26 C 0.4452(2) 0.3185(3) 0.18887(16) 0.0546(16) Uani 1 1 d . . .
H26 H 0.4571 0.3303 0.1644 0.066 Uiso 1 1 calc R . .
C27 C 0.4604(2) 0.2618(3) 0.20113(19) 0.0572(17) Uani 1 1 d . . .
C28 C 0.4438(2) 0.2453(3) 0.23720(17) 0.0534(16) Uani 1 1 d . . .
H28 H 0.4556 0.2076 0.2467 0.064 Uiso 1 1 calc R . .
C29 C 0.41022(19) 0.2828(2) 0.25946(13) 0.0369(11) Uani 1 1 d . . .
C210 C 0.4027(2) 0.4207(3) 0.19724(17) 0.0540(16) Uani 1 1 d . . .
H21A H 0.3656 0.4358 0.2081 0.081 Uiso 1 1 calc R . .
H21B H 0.3996 0.4208 0.1698 0.081 Uiso 1 1 calc R . .
H21C H 0.4359 0.4463 0.2050 0.081 Uiso 1 1 calc R . .
C211 C 0.4939(3) 0.2190(4) 0.1763(2) 0.097(3) Uani 1 1 d . . .
H21D H 0.5166 0.1911 0.1918 0.146 Uiso 1 1 calc R . .
H21E H 0.5212 0.2413 0.1601 0.146 Uiso 1 1 calc R . .
H21F H 0.4656 0.1968 0.1607 0.146 Uiso 1 1 calc R . .
C212 C 0.3945(2) 0.2634(2) 0.29897(15) 0.0470(14) Uani 1 1 d . . .
H21G H 0.3567 0.2816 0.3064 0.071 Uiso 1 1 calc R . .
H21H H 0.4260 0.2761 0.3162 0.071 Uiso 1 1 calc R . .
H21I H 0.3908 0.2199 0.2998 0.071 Uiso 1 1 calc R . .
N31 N 0.18203(16) 0.44050(15) 0.28756(10) 0.0258(8) Uani 1 1 d . . .
N32 N 0.17937(14) 0.41087(13) 0.25423(10) 0.0227(7) Uani 1 1 d . . .
C31 C 0.1424(2) 0.48481(19) 0.28738(13) 0.0272(10) Uani 1 1 d . . .
H31 H 0.1355 0.5118 0.3074 0.033 Uiso 1 1 calc R . .
C32 C 0.11352(18) 0.48498(17) 0.25391(13) 0.0283(9) Uani 1 1 d . . .
H32 H 0.0833 0.5118 0.2461 0.034 Uiso 1 1 calc R . .
C33 C 0.13761(18) 0.43707(19) 0.23313(12) 0.0249(9) Uani 1 1 d . . .
C34 C 0.12259(18) 0.41313(18) 0.19583(12) 0.0245(9) Uani 1 1 d . . .
C35 C 0.10107(19) 0.44953(19) 0.16694(13) 0.0282(10) Uani 1 1 d . . .
C36 C 0.0892(2) 0.4245(2) 0.13196(13) 0.0315(11) Uani 1 1 d . . .
H36 H 0.0733 0.4492 0.1128 0.038 Uiso 1 1 calc R . .
C37 C 0.09978(19) 0.3650(2) 0.12410(12) 0.0288(10) Uani 1 1 d . . .
C38 C 0.12031(18) 0.3296(2) 0.15341(12) 0.0268(9) Uani 1 1 d . . .
H38A H 0.1275 0.2886 0.1486 0.032 Uiso 1 1 calc R . .
C39 C 0.13089(18) 0.35115(18) 0.18941(12) 0.0243(9) Uani 1 1 d . . .
C310 C 0.0909(2) 0.5160(2) 0.17109(15) 0.0431(13) Uani 1 1 d . . .
H31A H 0.0895 0.5345 0.1462 0.065 Uiso 1 1 calc R . .
H31B H 0.1235 0.5335 0.1857 0.065 Uiso 1 1 calc R . .
H31C H 0.0530 0.5229 0.1841 0.065 Uiso 1 1 calc R . .
C311 C 0.0929(2) 0.3406(2) 0.08520(13) 0.0382(12) Uani 1 1 d . . .
H31D H 0.0657 0.3661 0.0709 0.057 Uiso 1 1 calc R . .
H31E H 0.0766 0.3002 0.0865 0.057 Uiso 1 1 calc R . .
H31F H 0.1318 0.3396 0.0728 0.057 Uiso 1 1 calc R . .
C312 C 0.14831(19) 0.30901(19) 0.22014(11) 0.0254(9) Uani 1 1 d . . .
H31G H 0.1525 0.2686 0.2094 0.030 Uiso 1 1 calc R . .
H31H H 0.1157 0.3076 0.2388 0.030 Uiso 1 1 calc R . .
N41 N 0.26989(17) 0.21593(16) 0.21412(10) 0.0290(8) Uani 1 1 d . . .
N42 N 0.29535(16) 0.15996(17) 0.22007(10) 0.0327(9) Uani 1 1 d . . .
C41 C 0.2554(2) 0.2240(2) 0.17678(13) 0.0362(11) Uani 1 1 d . . .
H41 H 0.2378 0.2583 0.1659 0.043 Uiso 1 1 calc R . .
C42 C 0.2712(2) 0.1737(2) 0.15876(12) 0.0400(10) Uani 1 1 d . . .
H42 H 0.2668 0.1656 0.1328 0.048 Uiso 1 1 calc R . .
C43 C 0.2959(2) 0.1350(2) 0.18661(14) 0.0337(11) Uani 1 1 d . . .
C44 C 0.3219(2) 0.0750(2) 0.17842(13) 0.0327(10) Uani 1 1 d . . .
C45 C 0.2930(2) 0.0382(2) 0.15282(14) 0.0355(11) Uani 1 1 d . . .
C46 C 0.3228(2) -0.0122(2) 0.13964(16) 0.0450(13) Uani 1 1 d . . .
H46 H 0.3039 -0.0362 0.1212 0.054 Uiso 1 1 calc R . .
C47 C 0.3782(3) -0.0285(2) 0.15226(18) 0.0516(15) Uani 1 1 d . . .
C48 C 0.4036(3) 0.0058(3) 0.1799(2) 0.0636(18) Uani 1 1 d . . .
H48 H 0.4411 -0.0058 0.1899 0.076 Uiso 1 1 calc R . .
C49 C 0.3764(2) 0.0571(2) 0.19386(17) 0.0498(14) Uani 1 1 d . . .
C410 C 0.2300(2) 0.0471(2) 0.14087(14) 0.0446(12) Uani 1 1 d . . .
H41A H 0.2075 0.0657 0.1613 0.067 Uiso 1 1 calc R . .
H41B H 0.2121 0.0086 0.1347 0.067 Uiso 1 1 calc R . .
H41C H 0.2289 0.0731 0.1188 0.067 Uiso 1 1 calc R . .
C411 C 0.4092(3) -0.0833(3) 0.1365(2) 0.088(3) Uani 1 1 d . . .
H41D H 0.4472 -0.0892 0.1495 0.131 Uiso 1 1 calc R . .
H41E H 0.4164 -0.0777 0.1097 0.131 Uiso 1 1 calc R . .
H41F H 0.3838 -0.1183 0.1403 0.131 Uiso 1 1 calc R . .
C412 C 0.4075(3) 0.0917(3) 0.2242(2) 0.095(3) Uani 1 1 d . . .
H41G H 0.4065 0.1343 0.2180 0.142 Uiso 1 1 calc R . .
H41H H 0.4489 0.0784 0.2261 0.142 Uiso 1 1 calc R . .
H41I H 0.3873 0.0851 0.2482 0.142 Uiso 1 1 calc R . .
C413 C 0.26274(17) 0.25431(18) 0.24311(13) 0.0274(9) Uani 1 1 d . . .
H413 H 0.2792 0.2402 0.2660 0.033 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ir 0.02398(8) 0.02146(8) 0.02193(6) -0.00129(7) -0.00042(7) 0.00295(6)
Cl 0.0271(6) 0.0330(6) 0.0263(5) 0.0007(4) 0.0011(5) 0.0003(5)
B 0.032(3) 0.021(2) 0.024(2) -0.0046(18) -0.001(2) -0.002(2)
N11 0.033(2) 0.027(2) 0.0273(19) -0.0075(16) 0.0013(16) -0.0034(15)
N12 0.032(2) 0.0252(19) 0.0265(19) -0.0056(15) -0.0055(16) 0.0057(16)
C11 0.043(3) 0.037(3) 0.024(2) -0.002(2) 0.003(2) -0.008(2)
C12 0.046(3) 0.037(3) 0.025(2) -0.002(2) 0.0072(19) -0.011(2)
C13 0.031(2) 0.024(2) 0.028(2) -0.0035(17) 0.0020(19) -0.0049(18)
C14 0.036(3) 0.032(2) 0.021(2) 0.0003(18) 0.0032(19) -0.002(2)
C15 0.038(3) 0.020(2) 0.029(2) 0.0062(18) 0.004(2) -0.0041(18)
C16 0.042(3) 0.030(2) 0.029(2) 0.0017(19) -0.004(2) -0.011(2)
C17 0.054(3) 0.022(2) 0.034(3) 0.0005(19) -0.011(2) -0.005(2)
C18 0.055(3) 0.031(3) 0.042(3) 0.001(2) -0.002(3) 0.011(2)
C19 0.038(3) 0.028(3) 0.028(2) 0.0054(19) 0.0009(19) -0.003(2)
C110 0.032(3) 0.040(3) 0.035(3) -0.001(2) 0.002(2) 0.003(2)
C111 0.085(4) 0.027(3) 0.055(4) -0.003(2) -0.017(3) 0.003(3)
C112 0.042(3) 0.040(3) 0.041(3) 0.005(3) -0.008(2) 0.003(2)
N21 0.032(2) 0.0220(18) 0.0258(18) 0.0003(14) -0.0033(16) 0.0001(15)
N22 0.030(2) 0.028(2) 0.0245(19) -0.0004(16) -0.0002(16) 0.0056(16)
C21 0.035(3) 0.024(2) 0.040(2) -0.0012(19) -0.005(2) -0.009(2)
C22 0.031(3) 0.037(3) 0.041(3) -0.002(2) -0.005(2) -0.007(2)
C23 0.029(2) 0.032(3) 0.029(2) 0.005(2) -0.0007(19) -0.003(2)
C24 0.029(2) 0.038(2) 0.031(2) -0.003(2) -0.003(2) -0.0037(19)
C25 0.025(2) 0.055(3) 0.039(3) -0.004(2) 0.000(2) -0.007(2)
C26 0.036(3) 0.087(5) 0.041(3) -0.021(3) 0.005(2) -0.004(3)
C27 0.029(3) 0.073(5) 0.069(4) -0.030(4) 0.006(3) 0.004(3)
C28 0.032(3) 0.060(4) 0.068(4) -0.025(3) -0.013(3) 0.008(3)
C29 0.024(2) 0.044(3) 0.043(3) -0.007(2) -0.0056(19) 0.003(2)
C210 0.037(3) 0.077(4) 0.048(3) 0.017(3) 0.002(3) -0.015(3)
C211 0.078(5) 0.111(7) 0.103(6) -0.065(5) 0.011(5) 0.017(5)
C212 0.050(3) 0.040(3) 0.051(3) 0.005(3) -0.013(3) 0.005(3)
N31 0.030(2) 0.0201(18) 0.0269(19) -0.0062(15) -0.0008(15) 0.0002(15)
N32 0.0234(17) 0.0215(16) 0.0231(17) -0.0016(15) 0.0031(15) -0.0020(13)
C31 0.029(2) 0.020(2) 0.032(2) -0.0069(18) 0.0047(19) -0.0020(18)
C32 0.025(2) 0.0215(19) 0.038(2) -0.002(2) 0.003(2) -0.0007(16)
C33 0.022(2) 0.024(2) 0.029(2) -0.0014(17) 0.0031(17) -0.0037(17)
C34 0.016(2) 0.026(2) 0.031(2) -0.0007(18) 0.0001(18) -0.0022(17)
C35 0.024(2) 0.027(2) 0.034(2) 0.0052(19) -0.0036(19) 0.0003(17)
C36 0.027(2) 0.034(3) 0.034(3) 0.006(2) -0.005(2) 0.004(2)
C37 0.023(2) 0.033(2) 0.030(2) -0.0017(19) 0.0001(18) 0.0009(19)
C38 0.022(2) 0.025(2) 0.034(2) -0.001(2) -0.0005(17) 0.0000(18)
C39 0.017(2) 0.027(2) 0.029(2) 0.0023(18) 0.0007(17) -0.0035(17)
C310 0.055(3) 0.030(3) 0.045(3) 0.005(2) -0.012(3) 0.006(2)
C311 0.037(3) 0.046(3) 0.031(2) -0.001(2) -0.007(2) 0.006(2)
C312 0.031(2) 0.025(2) 0.020(2) 0.0019(17) 0.0007(17) 0.0083(17)
N41 0.033(2) 0.028(2) 0.0268(18) 0.0011(15) -0.0063(16) 0.0092(17)
N42 0.034(2) 0.028(2) 0.037(2) -0.0001(18) -0.0031(16) 0.0130(16)
C41 0.048(3) 0.027(2) 0.033(2) 0.005(2) -0.001(2) 0.006(2)
C42 0.060(3) 0.031(3) 0.030(2) -0.003(2) 0.001(2) 0.004(3)
C43 0.032(3) 0.031(3) 0.038(3) -0.002(2) 0.002(2) 0.007(2)
C44 0.032(3) 0.028(2) 0.038(3) -0.003(2) 0.005(2) 0.005(2)
C45 0.039(3) 0.029(2) 0.038(3) 0.003(2) 0.004(2) 0.005(2)
C46 0.048(3) 0.030(3) 0.057(3) -0.010(2) 0.006(3) 0.002(2)
C47 0.044(3) 0.034(3) 0.077(4) -0.003(3) 0.012(3) 0.008(2)
C48 0.040(3) 0.049(4) 0.102(5) -0.013(4) -0.011(3) 0.021(3)
C49 0.042(3) 0.038(3) 0.069(4) -0.009(3) -0.012(3) 0.009(3)
C410 0.044(3) 0.044(3) 0.046(3) 0.005(2) -0.003(3) -0.001(3)
C411 0.080(5) 0.045(4) 0.137(7) -0.025(4) 0.016(5) 0.025(4)
C412 0.072(5) 0.072(5) 0.140(8) -0.040(5) -0.052(5) 0.027(4)
C413 0.022(2) 0.030(2) 0.030(2) 0.0000(18) -0.0007(18) 0.0017(17)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir C413 1.905(4) . ?
Ir C312 2.066(4) . ?
Ir N12 2.083(4) . ?
Ir N32 2.102(3) . ?
Ir N22 2.187(4) . ?
Ir Cl 2.3361(11) . ?
B N21 1.527(6) . ?
B N31 1.533(6) . ?
B N11 1.534(6) . ?
B H0B 1.0000 . ?
N11 C11 1.345(5) . ?
N11 N12 1.378(5) . ?
N12 C13 1.344(5) . ?
C11 C12 1.375(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.488(6) . ?
C14 C19 1.398(6) . ?
C14 C15 1.409(6) . ?
C15 C16 1.398(6) . ?
C15 C110 1.497(6) . ?
C16 C17 1.366(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(7) . ?
C17 C111 1.518(6) . ?
C18 C19 1.399(6) . ?
C18 H18 0.9500 . ?
C19 C112 1.511(6) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C112 H11I 0.9800 . ?
N21 C21 1.346(5) . ?
N21 N22 1.373(5) . ?
N22 C23 1.335(5) . ?
C21 C22 1.359(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.497(6) . ?
C24 C25 1.398(7) . ?
C24 C29 1.399(6) . ?
C25 C26 1.385(7) . ?
C25 C210 1.497(8) . ?
C26 C27 1.389(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(8) . ?
C27 C211 1.508(8) . ?
C28 C29 1.381(7) . ?
C28 H28 0.9500 . ?
C29 C212 1.517(7) . ?
C210 H21A 0.9800 . ?
C210 H21B 0.9800 . ?
C210 H21C 0.9800 . ?
C211 H21D 0.9800 . ?
C211 H21E 0.9800 . ?
C211 H21F 0.9800 . ?
C212 H21G 0.9800 . ?
C212 H21H 0.9800 . ?
C212 H21I 0.9800 . ?
N31 C31 1.335(5) . ?
N31 N32 1.363(5) . ?
N32 C33 1.339(5) . ?
C31 C32 1.359(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.414(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.474(6) . ?
C34 C35 1.401(6) . ?
C34 C39 1.423(6) . ?
C35 C36 1.394(6) . ?
C35 C310 1.518(6) . ?
C36 C37 1.386(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.392(6) . ?
C37 C311 1.500(6) . ?
C38 C39 1.393(6) . ?
C38 H38A 0.9500 . ?
C39 C312 1.500(6) . ?
C310 H31A 0.9800 . ?
C310 H31B 0.9800 . ?
C310 H31C 0.9800 . ?
C311 H31D 0.9800 . ?
C311 H31E 0.9800 . ?
C311 H31F 0.9800 . ?
C312 H31G 0.9900 . ?
C312 H31H 0.9900 . ?
N41 C413 1.356(5) . ?
N41 C41 1.382(5) . ?
N41 N42 1.397(5) . ?
N42 C43 1.319(6) . ?
C41 C42 1.345(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.432(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.499(6) . ?
C44 C45 1.391(6) . ?
C44 C49 1.399(7) . ?
C45 C46 1.396(6) . ?
C45 C410 1.492(7) . ?
C46 C47 1.374(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.375(8) . ?
C47 C411 1.521(7) . ?
C48 C49 1.396(7) . ?
C48 H48 0.9500 . ?
C49 C412 1.504(8) . ?
C410 H41A 0.9800 . ?
C410 H41B 0.9800 . ?
C410 H41C 0.9800 . ?
C411 H41D 0.9800 . ?
C411 H41E 0.9800 . ?
C411 H41F 0.9800 . ?
C412 H41G 0.9800 . ?
C412 H41H 0.9800 . ?
C412 H41I 0.9800 . ?
C413 H413 0.9500 . ?

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
C413 Ir C312 96.45(17) . . ?
C413 Ir N12 90.89(16) . . ?
C312 Ir N12 92.71(15) . . ?
C413 Ir N32 174.61(14) . . ?
C312 Ir N32 80.11(14) . . ?
N12 Ir N32 85.15(13) . . ?
C413 Ir N22 95.34(15) . . ?
C312 Ir N22 168.19(15) . . ?
N12 Ir N22 87.63(14) . . ?
N32 Ir N22 88.16(13) . . ?
C413 Ir Cl 94.22(13) . . ?
C312 Ir Cl 90.52(12) . . ?
N12 Ir Cl 173.61(10) . . ?
N32 Ir Cl 89.98(10) . . ?
N22 Ir Cl 88.08(10) . . ?
N21 B N31 109.7(4) . . ?
N21 B N11 109.4(3) . . ?
N31 B N11 107.7(4) . . ?
N21 B H0B 110.0 . . ?
N31 B H0B 110.0 . . ?
N11 B H0B 110.0 . . ?
C11 N11 N12 108.7(4) . . ?
C11 N11 B 128.4(4) . . ?
N12 N11 B 122.5(3) . . ?
C13 N12 N11 107.1(3) . . ?
C13 N12 Ir 137.5(3) . . ?
N11 N12 Ir 115.4(3) . . ?
N11 C11 C12 108.9(4) . . ?
N11 C11 H11 125.5 . . ?
C12 C11 H11 125.5 . . ?
C11 C12 C13 105.8(4) . . ?
C11 C12 H12 127.1 . . ?
C13 C12 H12 127.1 . . ?
N12 C13 C12 109.4(4) . . ?
N12 C13 C14 124.4(4) . . ?
C12 C13 C14 126.1(4) . . ?
C19 C14 C15 120.5(4) . . ?
C19 C14 C13 119.9(4) . . ?
C15 C14 C13 119.3(4) . . ?
C16 C15 C14 117.7(4) . . ?
C16 C15 C110 119.4(4) . . ?
C14 C15 C110 122.9(4) . . ?
C17 C16 C15 122.8(4) . . ?
C17 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C16 C17 C18 118.6(4) . . ?
C16 C17 C111 121.1(5) . . ?
C18 C17 C111 120.3(4) . . ?
C17 C18 C19 121.3(5) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C14 C19 C18 118.8(4) . . ?
C14 C19 C112 122.6(4) . . ?
C18 C19 C112 118.6(4) . . ?
C15 C110 H11A 109.5 . . ?
C15 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C15 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C17 C111 H11D 109.5 . . ?
C17 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C17 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C19 C112 H11G 109.5 . . ?
C19 C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
C19 C112 H11I 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
C21 N21 N22 109.2(4) . . ?
C21 N21 B 130.2(4) . . ?
N22 N21 B 120.6(3) . . ?
C23 N22 N21 106.7(4) . . ?
C23 N22 Ir 137.2(3) . . ?
N21 N22 Ir 114.9(3) . . ?
N21 C21 C22 108.3(4) . . ?
N21 C21 H21 125.9 . . ?
C22 C21 H21 125.9 . . ?
C21 C22 C23 106.4(4) . . ?
C21 C22 H22 126.8 . . ?
C23 C22 H22 126.8 . . ?
N22 C23 C22 109.4(4) . . ?
N22 C23 C24 122.0(4) . . ?
C22 C23 C24 128.0(4) . . ?
C25 C24 C29 121.0(4) . . ?
C25 C24 C23 121.7(4) . . ?
C29 C24 C23 117.2(4) . . ?
C26 C25 C24 117.4(5) . . ?
C26 C25 C210 120.6(5) . . ?
C24 C25 C210 122.0(5) . . ?
C25 C26 C27 123.0(6) . . ?
C25 C26 H26 118.5 . . ?
C27 C26 H26 118.5 . . ?
C26 C27 C28 118.1(5) . . ?
C26 C27 C211 121.4(7) . . ?
C28 C27 C211 120.5(7) . . ?
C29 C28 C27 121.0(6) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C24 119.4(5) . . ?
C28 C29 C212 119.0(5) . . ?
C24 C29 C212 121.5(4) . . ?
C25 C210 H21A 109.5 . . ?
C25 C210 H21B 109.5 . . ?
H21A C210 H21B 109.5 . . ?
C25 C210 H21C 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
C27 C211 H21D 109.5 . . ?
C27 C211 H21E 109.5 . . ?
H21D C211 H21E 109.5 . . ?
C27 C211 H21F 109.5 . . ?
H21D C211 H21F 109.5 . . ?
H21E C211 H21F 109.5 . . ?
C29 C212 H21G 109.5 . . ?
C29 C212 H21H 109.5 . . ?
H21G C212 H21H 109.5 . . ?
C29 C212 H21I 109.5 . . ?
H21G C212 H21I 109.5 . . ?
H21H C212 H21I 109.5 . . ?
C31 N31 N32 109.3(3) . . ?
C31 N31 B 132.3(4) . . ?
N32 N31 B 117.8(3) . . ?
C33 N32 N31 107.8(3) . . ?
C33 N32 Ir 131.6(3) . . ?
N31 N32 Ir 119.7(3) . . ?
N31 C31 C32 108.9(4) . . ?
N31 C31 H31 125.5 . . ?
C32 C31 H31 125.5 . . ?
C31 C32 C33 106.0(4) . . ?
C31 C32 H32 127.0 . . ?
C33 C32 H32 127.0 . . ?
N32 C33 C32 107.9(4) . . ?
N32 C33 C34 120.5(4) . . ?
C32 C33 C34 131.5(4) . . ?
C35 C34 C39 119.8(4) . . ?
C35 C34 C33 122.0(4) . . ?
C39 C34 C33 118.2(4) . . ?
C36 C35 C34 119.3(4) . . ?
C36 C35 C310 117.1(4) . . ?
C34 C35 C310 123.7(4) . . ?
C37 C36 C35 122.5(4) . . ?
C37 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
C36 C37 C38 117.1(4) . . ?
C36 C37 C311 121.5(4) . . ?
C38 C37 C311 121.4(4) . . ?
C37 C38 C39 123.4(4) . . ?
C37 C38 H38A 118.3 . . ?
C39 C38 H38A 118.3 . . ?
C38 C39 C34 117.8(4) . . ?
C38 C39 C312 119.9(4) . . ?
C34 C39 C312 122.3(4) . . ?
C35 C310 H31A 109.5 . . ?
C35 C310 H31B 109.5 . . ?
H31A C310 H31B 109.5 . . ?
C35 C310 H31C 109.5 . . ?
H31A C310 H31C 109.5 . . ?
H31B C310 H31C 109.5 . . ?
C37 C311 H31D 109.5 . . ?
C37 C311 H31E 109.5 . . ?
H31D C311 H31E 109.5 . . ?
C37 C311 H31F 109.5 . . ?
H31D C311 H31F 109.5 . . ?
H31E C311 H31F 109.5 . . ?
C39 C312 Ir 114.7(3) . . ?
C39 C312 H31G 108.6 . . ?
Ir C312 H31G 108.6 . . ?
C39 C312 H31H 108.6 . . ?
Ir C312 H31H 108.6 . . ?
H31G C312 H31H 107.6 . . ?
C413 N41 C41 128.6(4) . . ?
C413 N41 N42 120.3(3) . . ?
C41 N41 N42 111.1(3) . . ?
C43 N42 N41 104.4(4) . . ?
C42 C41 N41 106.8(4) . . ?
C42 C41 H41 126.6 . . ?
N41 C41 H41 126.6 . . ?
C41 C42 C43 106.2(4) . . ?
C41 C42 H42 126.9 . . ?
C43 C42 H42 126.9 . . ?
N42 C43 C42 111.5(4) . . ?
N42 C43 C44 124.2(4) . . ?
C42 C43 C44 124.2(4) . . ?
C45 C44 C49 119.7(4) . . ?
C45 C44 C43 118.7(4) . . ?
C49 C44 C43 121.5(4) . . ?
C44 C45 C46 118.6(5) . . ?
C44 C45 C410 123.4(4) . . ?
C46 C45 C410 117.8(5) . . ?
C47 C46 C45 122.6(5) . . ?
C47 C46 H46 118.7 . . ?
C45 C46 H46 118.7 . . ?
C46 C47 C48 117.5(5) . . ?
C46 C47 C411 120.6(6) . . ?
C48 C47 C411 121.9(6) . . ?
C47 C48 C49 122.4(5) . . ?
C47 C48 H48 118.8 . . ?
C49 C48 H48 118.8 . . ?
C48 C49 C44 118.7(5) . . ?
C48 C49 C412 118.6(5) . . ?
C44 C49 C412 122.7(5) . . ?
C45 C410 H41A 109.5 . . ?
C45 C410 H41B 109.5 . . ?
H41A C410 H41B 109.5 . . ?
C45 C410 H41C 109.5 . . ?
H41A C410 H41C 109.5 . . ?
H41B C410 H41C 109.5 . . ?
C47 C411 H41D 109.5 . . ?
C47 C411 H41E 109.5 . . ?
H41D C411 H41E 109.5 . . ?
C47 C411 H41F 109.5 . . ?
H41D C411 H41F 109.5 . . ?
H41E C411 H41F 109.5 . . ?
C49 C412 H41G 109.5 . . ?
C49 C412 H41H 109.5 . . ?
H41G C412 H41H 109.5 . . ?
C49 C412 H41I 109.5 . . ?
H41G C412 H41I 109.5 . . ?
H41H C412 H41I 109.5 . . ?
N41 C413 Ir 133.2(3) . . ?
N41 C413 H413 113.4 . . ?
Ir C413 H413 113.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
#Cl Ir N12 C13 173.5(7) . . . . ?
#Cl Ir N12 N11 -8.2(11) . . . . ?
#C413 Ir N32 C33 -80.0(19) . . . . ?
#C413 Ir N32 N31 88.5(18) . . . . ?
#N32 Ir C413 N41 98.0(18) . . . . ?
N21 B N11 C11 123.9(5) . . . . ?
N31 B N11 C11 -116.9(5) . . . . ?
N21 B N11 N12 -64.3(5) . . . . ?
N31 B N11 N12 54.9(5) . . . . ?
C11 N11 N12 C13 -0.3(5) . . . . ?
B N11 N12 C13 -173.6(4) . . . . ?
C11 N11 N12 Ir -179.2(3) . . . . ?
B N11 N12 Ir 7.6(5) . . . . ?
C413 Ir N12 C13 -43.3(5) . . . . ?
C312 Ir N12 C13 53.2(5) . . . . ?
N32 Ir N12 C13 133.0(4) . . . . ?
N22 Ir N12 C13 -138.6(4) . . . . ?
C413 Ir N12 N11 135.0(3) . . . . ?
C312 Ir N12 N11 -128.5(3) . . . . ?
N32 Ir N12 N11 -48.7(3) . . . . ?
N22 Ir N12 N11 39.7(3) . . . . ?
N12 N11 C11 C12 1.3(5) . . . . ?
B N11 C11 C12 174.0(4) . . . . ?
N11 C11 C12 C13 -1.7(6) . . . . ?
N11 N12 C13 C12 -0.7(5) . . . . ?
Ir N12 C13 C12 177.7(3) . . . . ?
N11 N12 C13 C14 179.3(4) . . . . ?
Ir N12 C13 C14 -2.3(7) . . . . ?
C11 C12 C13 N12 1.4(5) . . . . ?
C11 C12 C13 C14 -178.6(4) . . . . ?
N12 C13 C14 C19 91.3(5) . . . . ?
C12 C13 C14 C19 -88.6(6) . . . . ?
N12 C13 C14 C15 -94.6(5) . . . . ?
C12 C13 C14 C15 85.4(6) . . . . ?
C19 C14 C15 C16 -5.9(6) . . . . ?
C13 C14 C15 C16 -179.9(4) . . . . ?
C19 C14 C15 C110 172.1(4) . . . . ?
C13 C14 C15 C110 -1.9(6) . . . . ?
C14 C15 C16 C17 1.0(7) . . . . ?
C110 C15 C16 C17 -177.0(4) . . . . ?
C15 C16 C17 C18 2.0(7) . . . . ?
C15 C16 C17 C111 -179.2(5) . . . . ?
C16 C17 C18 C19 -0.3(7) . . . . ?
C111 C17 C18 C19 -179.1(5) . . . . ?
C15 C14 C19 C18 7.5(7) . . . . ?
C13 C14 C19 C18 -178.5(4) . . . . ?
C15 C14 C19 C112 -170.3(4) . . . . ?
C13 C14 C19 C112 3.7(6) . . . . ?
C17 C18 C19 C14 -4.4(7) . . . . ?
C17 C18 C19 C112 173.5(4) . . . . ?
N31 B N21 C21 113.4(5) . . . . ?
N11 B N21 C21 -128.6(4) . . . . ?
N31 B N21 N22 -67.1(5) . . . . ?
N11 B N21 N22 50.8(5) . . . . ?
C21 N21 N22 C23 -0.5(5) . . . . ?
B N21 N22 C23 180.0(4) . . . . ?
C21 N21 N22 Ir -170.5(3) . . . . ?
B N21 N22 Ir 10.0(5) . . . . ?
C413 Ir N22 C23 53.9(5) . . . . ?
C312 Ir N22 C23 -123.5(7) . . . . ?
N12 Ir N22 C23 144.6(5) . . . . ?
N32 Ir N22 C23 -130.2(5) . . . . ?
Cl Ir N22 C23 -40.1(5) . . . . ?
C413 Ir N22 N21 -140.3(3) . . . . ?
C312 Ir N22 N21 42.3(9) . . . . ?
N12 Ir N22 N21 -49.6(3) . . . . ?
N32 Ir N22 N21 35.6(3) . . . . ?
Cl Ir N22 N21 125.6(3) . . . . ?
N22 N21 C21 C22 0.2(5) . . . . ?
B N21 C21 C22 179.7(4) . . . . ?
N21 C21 C22 C23 0.2(5) . . . . ?
N21 N22 C23 C22 0.6(5) . . . . ?
Ir N22 C23 C22 167.1(3) . . . . ?
N21 N22 C23 C24 172.8(4) . . . . ?
Ir N22 C23 C24 -20.7(7) . . . . ?
C21 C22 C23 N22 -0.5(6) . . . . ?
C21 C22 C23 C24 -172.0(4) . . . . ?
N22 C23 C24 C25 105.2(5) . . . . ?
C22 C23 C24 C25 -84.2(6) . . . . ?
N22 C23 C24 C29 -79.2(6) . . . . ?
C22 C23 C24 C29 91.4(6) . . . . ?
C29 C24 C25 C26 4.6(7) . . . . ?
C23 C24 C25 C26 -180.0(4) . . . . ?
C29 C24 C25 C210 -173.2(4) . . . . ?
C23 C24 C25 C210 2.2(7) . . . . ?
C24 C25 C26 C27 -2.9(8) . . . . ?
C210 C25 C26 C27 175.0(5) . . . . ?
C25 C26 C27 C28 -1.2(9) . . . . ?
C25 C26 C27 C211 178.8(5) . . . . ?
C26 C27 C28 C29 3.6(8) . . . . ?
C211 C27 C28 C29 -176.4(5) . . . . ?
C27 C28 C29 C24 -1.9(7) . . . . ?
C27 C28 C29 C212 -178.5(5) . . . . ?
C25 C24 C29 C28 -2.3(7) . . . . ?
C23 C24 C29 C28 -177.9(4) . . . . ?
C25 C24 C29 C212 174.2(4) . . . . ?
C23 C24 C29 C212 -1.5(6) . . . . ?
N21 B N31 C31 -129.8(5) . . . . ?
N11 B N31 C31 111.3(5) . . . . ?
N21 B N31 N32 60.1(4) . . . . ?
N11 B N31 N32 -58.9(5) . . . . ?
C31 N31 N32 C33 0.0(4) . . . . ?
B N31 N32 C33 172.3(3) . . . . ?
C31 N31 N32 Ir -171.0(3) . . . . ?
B N31 N32 Ir 1.3(5) . . . . ?
C312 Ir N32 C33 -29.2(3) . . . . ?
N12 Ir N32 C33 -122.8(4) . . . . ?
N22 Ir N32 C33 149.4(4) . . . . ?
Cl Ir N32 C33 61.3(3) . . . . ?
C312 Ir N32 N31 139.3(3) . . . . ?
N12 Ir N32 N31 45.7(3) . . . . ?
N22 Ir N32 N31 -42.1(3) . . . . ?
Cl Ir N32 N31 -130.2(3) . . . . ?
N32 N31 C31 C32 -0.3(5) . . . . ?
B N31 C31 C32 -171.1(4) . . . . ?
N31 C31 C32 C33 0.5(5) . . . . ?
N31 N32 C33 C32 0.3(4) . . . . ?
Ir N32 C33 C32 169.8(3) . . . . ?
N31 N32 C33 C34 -177.3(3) . . . . ?
Ir N32 C33 C34 -7.8(6) . . . . ?
C31 C32 C33 N32 -0.5(5) . . . . ?
C31 C32 C33 C34 176.8(4) . . . . ?
N32 C33 C34 C35 -151.5(4) . . . . ?
C32 C33 C34 C35 31.4(7) . . . . ?
N32 C33 C34 C39 28.0(6) . . . . ?
C32 C33 C34 C39 -149.0(4) . . . . ?
C39 C34 C35 C36 -1.3(6) . . . . ?
C33 C34 C35 C36 178.2(4) . . . . ?
C39 C34 C35 C310 -179.9(4) . . . . ?
C33 C34 C35 C310 -0.4(7) . . . . ?
C34 C35 C36 C37 -2.2(7) . . . . ?
C310 C35 C36 C37 176.5(4) . . . . ?
C35 C36 C37 C38 3.1(7) . . . . ?
C35 C36 C37 C311 -173.4(4) . . . . ?
C36 C37 C38 C39 -0.5(6) . . . . ?
C311 C37 C38 C39 176.0(4) . . . . ?
C37 C38 C39 C34 -2.8(6) . . . . ?
C37 C38 C39 C312 175.1(4) . . . . ?
C35 C34 C39 C38 3.7(6) . . . . ?
C33 C34 C39 C38 -175.9(4) . . . . ?
C35 C34 C39 C312 -174.2(4) . . . . ?
C33 C34 C39 C312 6.3(6) . . . . ?
C38 C39 C312 Ir 125.1(4) . . . . ?
C34 C39 C312 Ir -57.0(5) . . . . ?
C413 Ir C312 C39 -129.4(3) . . . . ?
N12 Ir C312 C39 139.4(3) . . . . ?
N32 Ir C312 C39 54.8(3) . . . . ?
N22 Ir C312 C39 48.0(9) . . . . ?
Cl Ir C312 C39 -35.1(3) . . . . ?
C413 N41 N42 C43 -179.6(4) . . . . ?
C41 N41 N42 C43 -0.1(5) . . . . ?
C413 N41 C41 C42 179.6(4) . . . . ?
N42 N41 C41 C42 0.2(5) . . . . ?
N41 C41 C42 C43 -0.2(6) . . . . ?
N41 N42 C43 C42 0.0(5) . . . . ?
N41 N42 C43 C44 177.1(4) . . . . ?
C41 C42 C43 N42 0.1(6) . . . . ?
C41 C42 C43 C44 -177.0(5) . . . . ?
N42 C43 C44 C45 142.0(5) . . . . ?
C42 C43 C44 C45 -41.2(7) . . . . ?
N42 C43 C44 C49 -42.5(7) . . . . ?
C42 C43 C44 C49 134.2(6) . . . . ?
C49 C44 C45 C46 -7.9(7) . . . . ?
C43 C44 C45 C46 167.6(4) . . . . ?
C49 C44 C45 C410 167.1(5) . . . . ?
C43 C44 C45 C410 -17.4(7) . . . . ?
C44 C45 C46 C47 3.1(8) . . . . ?
C410 C45 C46 C47 -172.2(5) . . . . ?
C45 C46 C47 C48 2.3(9) . . . . ?
C45 C46 C47 C411 -179.0(6) . . . . ?
C46 C47 C48 C49 -3.1(10) . . . . ?
C411 C47 C48 C49 178.3(6) . . . . ?
C47 C48 C49 C44 -1.6(10) . . . . ?
C47 C48 C49 C412 179.9(7) . . . . ?
C45 C44 C49 C48 7.2(8) . . . . ?
C43 C44 C49 C48 -168.2(5) . . . . ?
C45 C44 C49 C412 -174.4(6) . . . . ?
C43 C44 C49 C412 10.2(9) . . . . ?
C41 N41 C413 Ir 5.1(7) . . . . ?
N42 N41 C413 Ir -175.5(3) . . . . ?
C312 Ir C413 N41 47.8(4) . . . . ?
N12 Ir C413 N41 140.7(4) . . . . ?
N22 Ir C413 N41 -131.6(4) . . . . ?
Cl Ir C413 N41 -43.2(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.99
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.077

# start Validation Reply Form
#_vrf_PLAT220_compd5
#;
#PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.99 Ratio
#RESPONSE: This is a large Ir complex with terminal atoms far off
#Ir (up to 11 Angstroems) showing the usual larger displacement
#ellipsoids for outer atoms.
#;
#_vrf_PLAT222_compd5
#;
#PROBLEM: Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.87 Ratio
#RESPONSE: See previous alert.
#;
#_vrf_PLAT232_compd5
#;
#PROBLEM: Hirshfeld Test Diff (M-X) Ir - N12 .. 5.67 su
#RESPONSE: This is a heavy metal Ir complex with very low
#e.s.d.s for Uij.
#;
#_vrf_REFLT03_compd5
#;
#PROBLEM: Please check that the estimate of the number of
#Friedel pairs is correct.
#RESPONSE: 4566 Friedel pairs measured (PLATON estimated 4555
#Friedel pairs measured, corresponding to fraction of Friedel
#pairs measured = 0.867)
#;
# end Validation Reply Form
#===============================================================================

#===END