# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2008

data_global

_journal_coden_Cambridge         222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Gareth Owen'
'Alex Hamilton'
'A. Orpen'
'Nikolaos Tsoureas'

_publ_contact_author_name        'Dr Gareth Owen'
_publ_contact_author_email       GARETH.OWEN@BRISTOL.AC.UK

_publ_section_title              
;
Flexible Scorpionates for Transfer Hydrogenation: The
First Example of their Catalytic Application.
;
_publ_requested_category         fm

# Attachment 'B809247H_cifs_for_5_and_6.cif'

data_5
_database_code_depnum_ccdc_archive 'CCDC 690047'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            5
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H28 B N6 Rh'
_chemical_formula_sum            'C29 H28 B N6 Rh'
_chemical_formula_weight         574.29

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'
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   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'

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                   12.1265(14)
_cell_length_b                   15.3281(19)
_cell_length_c                   13.2709(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.317(7)
_cell_angle_gamma                90.00
_cell_volume                     2462.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8240
_cell_measurement_theta_min      2.6575
_cell_measurement_theta_max      24.459

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9716
_exptl_absorpt_correction_T_max  0.9856
_exptl_absorpt_process_details   'SADABS - Bruker 2007'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(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-AXS Kappa'
_diffrn_measurement_method       '\w & \f scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            58282
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         28.96
_reflns_number_total             6482
_reflns_number_gt                4857
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Apex II (Bruker-AXS, 2007)'
_computing_cell_refinement       'Apex II (Bruker-AXS, 2007)'
_computing_data_reduction        
;
SAINT v7.34A (Bruker-AXS, 2007) & XPREP v2005/4 (Bruker-AXS, 2005)
;
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  
;
PLATON (Spek, 2003)
ENCIFER (Allen, 2004)
;

_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^)+(0.0405P)^2^+0.7081P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6482
_refine_ls_number_parameters     338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0859
_refine_ls_wR_factor_gt          0.0762
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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
H30 H 0.563(2) 0.0068(17) 0.7938(18) 0.008(6) Uiso 1 1 d . . .
C1 C 0.8274(2) 0.13731(16) 0.7694(2) 0.0168(5) Uani 1 1 d . . .
H1 H 0.8759 0.1224 0.7135 0.020 Uiso 1 1 calc R . .
C2 C 0.7161(2) 0.15418(17) 0.7371(2) 0.0176(5) Uani 1 1 d . . .
H2 H 0.7011 0.1495 0.6624 0.021 Uiso 1 1 calc R . .
C3 C 0.6693(2) 0.11251(18) 0.9330(2) 0.0222(6) Uani 1 1 d . . .
H3 H 0.6104 0.0846 0.9717 0.027 Uiso 1 1 calc R . .
C4 C 0.7754(2) 0.08113(18) 0.9582(2) 0.0241(6) Uani 1 1 d . . .
H4 H 0.7780 0.0351 1.0117 0.029 Uiso 1 1 calc R . .
C5 C 0.8809(2) 0.1339(2) 0.9550(2) 0.0274(7) Uani 1 1 d . . .
H5A H 0.9451 0.0940 0.9618 0.033 Uiso 1 1 calc R . .
H5B H 0.8858 0.1747 1.0130 0.033 Uiso 1 1 calc R . .
C6 C 0.8863(2) 0.18597(19) 0.8571(2) 0.0235(6) Uani 1 1 d . . .
H6A H 0.8511 0.2437 0.8652 0.028 Uiso 1 1 calc R . .
H6B H 0.9644 0.1956 0.8424 0.028 Uiso 1 1 calc R . .
C7 C 0.6444(2) 0.21972(18) 0.7863(2) 0.0217(6) Uani 1 1 d . . .
H7A H 0.5681 0.2151 0.7561 0.026 Uiso 1 1 calc R . .
H7B H 0.6717 0.2792 0.7725 0.026 Uiso 1 1 calc R . .
C8 C 0.6431(2) 0.20647(19) 0.9006(2) 0.0262(7) Uani 1 1 d . . .
H8A H 0.6979 0.2461 0.9347 0.031 Uiso 1 1 calc R . .
H8B H 0.5693 0.2225 0.9229 0.031 Uiso 1 1 calc R . .
C9 C 0.8188(2) -0.02338(17) 0.6114(2) 0.0178(5) Uani 1 1 d . . .
H9 H 0.8852 -0.0013 0.6433 0.021 Uiso 1 1 calc R . .
C10 C 0.8214(2) -0.05058(18) 0.5122(2) 0.0203(6) Uani 1 1 d . . .
H10 H 0.8882 -0.0464 0.4785 0.024 Uiso 1 1 calc R . .
C11 C 0.7276(2) -0.08381(17) 0.4617(2) 0.0181(6) Uani 1 1 d . . .
H11 H 0.7283 -0.1021 0.3933 0.022 Uiso 1 1 calc R . .
C12 C 0.6323(2) -0.08940(16) 0.51462(19) 0.0136(5) Uani 1 1 d . . .
C13 C 0.6362(2) -0.05968(16) 0.61670(19) 0.0123(5) Uani 1 1 d . . .
C14 C 0.5216(2) -0.11747(16) 0.4921(2) 0.0175(5) Uani 1 1 d . . .
H14 H 0.4921 -0.1404 0.4298 0.021 Uiso 1 1 calc R . .
C15 C 0.4667(2) -0.10496(17) 0.57729(19) 0.0166(5) Uani 1 1 d . . .
H15 H 0.3911 -0.1190 0.5832 0.020 Uiso 1 1 calc R . .
C16 C 0.8173(2) -0.12461(18) 0.92778(19) 0.0191(6) Uani 1 1 d . . .
H16 H 0.8822 -0.0899 0.9276 0.023 Uiso 1 1 calc R . .
C17 C 0.8232(2) -0.20436(18) 0.9777(2) 0.0214(6) Uani 1 1 d . . .
H17 H 0.8911 -0.2226 1.0105 0.026 Uiso 1 1 calc R . .
C18 C 0.7310(2) -0.25743(18) 0.9800(2) 0.0208(6) Uani 1 1 d . . .
H18 H 0.7339 -0.3116 1.0150 0.025 Uiso 1 1 calc R . .
C19 C 0.6341(2) -0.22907(17) 0.92977(19) 0.0181(6) Uani 1 1 d . . .
C20 C 0.6352(2) -0.14663(17) 0.88011(18) 0.0148(5) Uani 1 1 d . . .
C21 C 0.4690(2) -0.20346(17) 0.8513(2) 0.0202(6) Uani 1 1 d . . .
H21 H 0.3945 -0.2107 0.8263 0.024 Uiso 1 1 calc R . .
C22 C 0.5260(2) -0.26327(18) 0.9091(2) 0.0221(6) Uani 1 1 d . . .
H22 H 0.4989 -0.3177 0.9314 0.027 Uiso 1 1 calc R . .
C23 C 0.1532(2) -0.15471(19) 0.7175(2) 0.0242(6) Uani 1 1 d . . .
H23 H 0.1341 -0.2116 0.6941 0.029 Uiso 1 1 calc R . .
C24 C 0.0680(2) -0.09942(19) 0.7433(2) 0.0233(6) Uani 1 1 d . . .
H24 H -0.0063 -0.1194 0.7381 0.028 Uiso 1 1 calc R . .
C25 C 0.0913(2) -0.01552(18) 0.7764(2) 0.0212(6) Uani 1 1 d . . .
H25 H 0.0340 0.0231 0.7935 0.025 Uiso 1 1 calc R . .
C26 C 0.2013(2) 0.01061(17) 0.78387(19) 0.0162(5) Uani 1 1 d . . .
C27 C 0.2820(2) -0.05198(17) 0.7578(2) 0.0163(5) Uani 1 1 d . . .
C28 C 0.2607(2) 0.08696(18) 0.81492(19) 0.0182(6) Uani 1 1 d . . .
H28 H 0.2301 0.1406 0.8359 0.022 Uiso 1 1 calc R . .
C29 C 0.3695(2) 0.06822(17) 0.80877(19) 0.0156(5) Uani 1 1 d . . .
H29 H 0.4274 0.1080 0.8267 0.019 Uiso 1 1 calc R . .
B1 B 0.5053(2) -0.05051(18) 0.7647(2) 0.0144(6) Uani 1 1 d . . .
N1 N 0.72376(17) -0.09374(14) 0.87928(16) 0.0158(4) Uani 1 1 d . . .
N2 N 0.72800(16) -0.02609(13) 0.66620(15) 0.0136(4) Uani 1 1 d . . .
N3 N 0.26079(17) -0.13253(15) 0.72382(18) 0.0205(5) Uani 1 1 d . . .
N4 N 0.53312(17) -0.13017(14) 0.83319(16) 0.0151(4) Uani 1 1 d . . .
N5 N 0.53437(16) -0.06926(14) 0.65461(15) 0.0127(4) Uani 1 1 d . . .
N6 N 0.38661(17) -0.01544(13) 0.77342(16) 0.0146(4) Uani 1 1 d . . .
Rh1 Rh 0.722870(16) 0.034062(13) 0.810836(14) 0.01283(6) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0170(13) 0.0145(13) 0.0189(13) 0.0003(10) 0.0016(10) -0.0033(10)
C2 0.0195(13) 0.0158(13) 0.0171(13) 0.0031(11) -0.0020(10) -0.0012(11)
C3 0.0353(16) 0.0211(14) 0.0110(12) -0.0067(11) 0.0067(11) -0.0066(12)
C4 0.0409(17) 0.0197(15) 0.0109(13) -0.0032(11) -0.0061(12) -0.0049(13)
C5 0.0296(16) 0.0283(16) 0.0227(15) -0.0051(13) -0.0116(12) -0.0037(13)
C6 0.0205(14) 0.0218(15) 0.0276(16) -0.0030(12) -0.0039(12) -0.0039(11)
C7 0.0220(14) 0.0152(14) 0.0278(16) 0.0004(11) -0.0002(12) 0.0011(11)
C8 0.0263(15) 0.0238(16) 0.0289(16) -0.0083(13) 0.0061(13) 0.0015(12)
C9 0.0131(12) 0.0198(14) 0.0204(13) -0.0035(11) 0.0006(10) 0.0008(10)
C10 0.0165(13) 0.0230(15) 0.0219(14) -0.0016(11) 0.0057(11) 0.0014(11)
C11 0.0257(14) 0.0152(13) 0.0133(13) -0.0002(10) 0.0010(11) 0.0025(11)
C12 0.0169(12) 0.0095(12) 0.0140(12) -0.0009(10) -0.0019(10) 0.0022(10)
C13 0.0127(12) 0.0104(11) 0.0138(12) 0.0020(9) -0.0003(9) 0.0020(9)
C14 0.0201(13) 0.0152(13) 0.0164(13) -0.0013(10) -0.0045(10) 0.0000(10)
C15 0.0139(12) 0.0150(13) 0.0201(13) -0.0007(11) -0.0043(10) -0.0030(10)
C16 0.0203(13) 0.0208(14) 0.0155(13) -0.0011(11) -0.0053(11) 0.0037(11)
C17 0.0269(15) 0.0207(14) 0.0158(13) -0.0018(11) -0.0062(11) 0.0102(12)
C18 0.0346(16) 0.0152(13) 0.0129(13) 0.0002(10) 0.0032(11) 0.0080(12)
C19 0.0270(14) 0.0145(13) 0.0132(13) 0.0002(10) 0.0052(11) 0.0045(11)
C20 0.0198(13) 0.0159(13) 0.0090(12) 0.0006(10) 0.0024(10) 0.0054(10)
C21 0.0174(13) 0.0178(14) 0.0261(15) 0.0023(11) 0.0070(11) -0.0008(11)
C22 0.0241(15) 0.0158(14) 0.0275(15) 0.0042(11) 0.0109(12) 0.0033(11)
C23 0.0173(14) 0.0198(15) 0.0352(17) -0.0015(13) -0.0001(12) -0.0054(11)
C24 0.0113(12) 0.0288(16) 0.0296(16) 0.0035(13) -0.0004(11) -0.0031(11)
C25 0.0158(13) 0.0244(16) 0.0237(14) 0.0006(11) 0.0041(11) 0.0025(11)
C26 0.0170(13) 0.0177(13) 0.0143(12) 0.0011(10) 0.0041(10) 0.0038(10)
C27 0.0129(12) 0.0203(14) 0.0160(13) 0.0014(10) 0.0030(10) -0.0009(10)
C28 0.0214(13) 0.0188(14) 0.0148(13) -0.0036(11) 0.0043(10) 0.0026(11)
C29 0.0176(13) 0.0154(12) 0.0136(13) -0.0032(10) 0.0007(10) 0.0002(10)
B1 0.0140(13) 0.0136(15) 0.0158(14) 0.0019(11) 0.0024(11) 0.0018(11)
N1 0.0194(11) 0.0160(11) 0.0117(10) -0.0005(9) -0.0025(8) 0.0019(9)
N2 0.0115(10) 0.0155(11) 0.0136(10) 0.0011(9) -0.0005(8) 0.0012(8)
N3 0.0150(11) 0.0176(12) 0.0290(13) -0.0023(10) 0.0024(9) -0.0030(9)
N4 0.0149(10) 0.0149(11) 0.0155(11) 0.0018(9) 0.0024(8) -0.0003(8)
N5 0.0132(10) 0.0117(10) 0.0130(10) -0.0001(8) -0.0017(8) -0.0016(8)
N6 0.0128(10) 0.0146(11) 0.0165(11) -0.0034(8) 0.0007(8) -0.0002(8)
Rh1 0.01520(10) 0.01255(10) 0.01046(10) -0.00027(8) -0.00164(7) -0.00082(8)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.416(3) . ?
C1 C6 1.525(4) . ?
C1 Rh1 2.120(2) . ?
C1 H1 1.0000 . ?
C2 C7 1.502(4) . ?
C2 Rh1 2.085(3) . ?
C2 H2 1.0000 . ?
C3 C4 1.396(4) . ?
C3 C8 1.531(4) . ?
C3 Rh1 2.149(3) . ?
C3 H3 1.0000 . ?
C4 C5 1.517(4) . ?
C4 Rh1 2.147(3) . ?
C4 H4 1.0000 . ?
C5 C6 1.529(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.532(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N2 1.355(3) . ?
C9 C10 1.383(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(4) . ?
C11 H11 0.9500 . ?
C12 C14 1.424(3) . ?
C12 C13 1.427(3) . ?
C13 N2 1.361(3) . ?
C13 N5 1.368(3) . ?
C14 C15 1.358(4) . ?
C14 H14 0.9500 . ?
C15 N5 1.388(3) . ?
C15 H15 0.9500 . ?
C16 N1 1.356(3) . ?
C16 C17 1.390(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(4) . ?
C18 H18 0.9500 . ?
C19 C22 1.423(4) . ?
C19 C20 1.426(4) . ?
C20 N1 1.346(3) . ?
C20 N4 1.376(3) . ?
C21 C22 1.358(4) . ?
C21 N4 1.395(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 N3 1.346(3) . ?
C23 C24 1.394(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(4) . ?
C25 H25 0.9500 . ?
C26 C28 1.422(4) . ?
C26 C27 1.427(4) . ?
C27 N3 1.334(3) . ?
C27 N6 1.392(3) . ?
C28 C29 1.358(4) . ?
C28 H28 0.9500 . ?
C29 N6 1.385(3) . ?
C29 H29 0.9500 . ?
B1 N6 1.547(3) . ?
B1 N4 1.548(3) . ?
B1 N5 1.549(4) . ?
B1 H30 1.17(3) . ?
N1 Rh1 2.159(2) . ?
N2 Rh1 2.134(2) . ?
Rh1 H30 1.99(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 122.5(2) . . ?
C2 C1 Rh1 68.98(14) . . ?
C6 C1 Rh1 115.33(18) . . ?
C2 C1 H1 114.1 . . ?
C6 C1 H1 114.1 . . ?
Rh1 C1 H1 114.1 . . ?
C1 C2 C7 123.7(2) . . ?
C1 C2 Rh1 71.66(15) . . ?
C7 C2 Rh1 113.25(18) . . ?
C1 C2 H2 113.7 . . ?
C7 C2 H2 113.7 . . ?
Rh1 C2 H2 113.7 . . ?
C4 C3 C8 124.4(3) . . ?
C4 C3 Rh1 70.94(15) . . ?
C8 C3 Rh1 112.41(18) . . ?
C4 C3 H3 113.9 . . ?
C8 C3 H3 113.9 . . ?
Rh1 C3 H3 113.9 . . ?
C3 C4 C5 125.2(3) . . ?
C3 C4 Rh1 71.12(15) . . ?
C5 C4 Rh1 111.08(19) . . ?
C3 C4 H4 113.9 . . ?
C5 C4 H4 113.9 . . ?
Rh1 C4 H4 113.9 . . ?
C4 C5 C6 112.3(2) . . ?
C4 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
C1 C6 C5 110.6(2) . . ?
C1 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C2 C7 C8 112.4(2) . . ?
C2 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
C2 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C3 C8 C7 112.9(2) . . ?
C3 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
C3 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N2 C9 C10 124.4(2) . . ?
N2 C9 H9 117.8 . . ?
C10 C9 H9 117.8 . . ?
C9 C10 C11 120.6(2) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 117.5(2) . . ?
C10 C11 H11 121.2 . . ?
C12 C11 H11 121.2 . . ?
C11 C12 C14 135.5(2) . . ?
C11 C12 C13 118.5(2) . . ?
C14 C12 C13 105.9(2) . . ?
N2 C13 N5 126.4(2) . . ?
N2 C13 C12 124.1(2) . . ?
N5 C13 C12 109.5(2) . . ?
C15 C14 C12 106.5(2) . . ?
C15 C14 H14 126.7 . . ?
C12 C14 H14 126.7 . . ?
C14 C15 N5 111.9(2) . . ?
C14 C15 H15 124.0 . . ?
N5 C15 H15 124.0 . . ?
N1 C16 C17 123.5(3) . . ?
N1 C16 H16 118.3 . . ?
C17 C16 H16 118.3 . . ?
C18 C17 C16 120.5(2) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 117.9(2) . . ?
C19 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
C18 C19 C22 136.2(3) . . ?
C18 C19 C20 118.0(2) . . ?
C22 C19 C20 105.7(2) . . ?
N1 C20 N4 125.7(2) . . ?
N1 C20 C19 124.5(2) . . ?
N4 C20 C19 109.8(2) . . ?
C22 C21 N4 111.7(2) . . ?
C22 C21 H21 124.2 . . ?
N4 C21 H21 124.2 . . ?
C21 C22 C19 107.1(2) . . ?
C21 C22 H22 126.5 . . ?
C19 C22 H22 126.5 . . ?
N3 C23 C24 124.1(3) . . ?
N3 C23 H23 118.0 . . ?
C24 C23 H23 118.0 . . ?
C25 C24 C23 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 117.9(2) . . ?
C24 C25 H25 121.0 . . ?
C26 C25 H25 121.0 . . ?
C25 C26 C28 136.5(3) . . ?
C25 C26 C27 117.2(2) . . ?
C28 C26 C27 106.3(2) . . ?
N3 C27 N6 125.3(2) . . ?
N3 C27 C26 125.7(2) . . ?
N6 C27 C26 109.0(2) . . ?
C29 C28 C26 106.6(2) . . ?
C29 C28 H28 126.7 . . ?
C26 C28 H28 126.7 . . ?
C28 C29 N6 112.4(2) . . ?
C28 C29 H29 123.8 . . ?
N6 C29 H29 123.8 . . ?
N6 B1 N4 113.7(2) . . ?
N6 B1 N5 113.5(2) . . ?
N4 B1 N5 110.7(2) . . ?
N6 B1 H30 104.7(12) . . ?
N4 B1 H30 107.0(12) . . ?
N5 B1 H30 106.6(12) . . ?
C20 N1 C16 115.6(2) . . ?
C20 N1 Rh1 124.43(17) . . ?
C16 N1 Rh1 119.99(18) . . ?
C9 N2 C13 114.8(2) . . ?
C9 N2 Rh1 122.44(16) . . ?
C13 N2 Rh1 122.16(16) . . ?
C27 N3 C23 114.9(2) . . ?
C20 N4 C21 105.7(2) . . ?
C20 N4 B1 124.7(2) . . ?
C21 N4 B1 129.2(2) . . ?
C13 N5 C15 106.1(2) . . ?
C13 N5 B1 125.9(2) . . ?
C15 N5 B1 127.8(2) . . ?
C29 N6 C27 105.6(2) . . ?
C29 N6 B1 120.3(2) . . ?
C27 N6 B1 133.9(2) . . ?
C2 Rh1 C1 39.36(10) . . ?
C2 Rh1 N2 87.80(9) . . ?
C1 Rh1 N2 92.31(9) . . ?
C2 Rh1 C4 97.63(11) . . ?
C1 Rh1 C4 80.52(11) . . ?
N2 Rh1 C4 160.48(10) . . ?
C2 Rh1 C3 81.64(11) . . ?
C1 Rh1 C3 89.40(10) . . ?
N2 Rh1 C3 161.13(10) . . ?
C4 Rh1 C3 37.93(11) . . ?
C2 Rh1 N1 176.39(9) . . ?
C1 Rh1 N1 142.94(9) . . ?
N2 Rh1 N1 89.24(8) . . ?
C4 Rh1 N1 85.85(9) . . ?
C3 Rh1 N1 100.64(9) . . ?
C2 Rh1 H30 96.9(7) . . ?
C1 Rh1 H30 136.3(7) . . ?
N2 Rh1 H30 83.4(7) . . ?
C4 Rh1 H30 114.3(7) . . ?
C3 Rh1 H30 82.4(7) . . ?
N1 Rh1 H30 80.7(7) . . ?

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
C6 C1 C2 C7 -1.2(4) . . . . ?
Rh1 C1 C2 C7 106.2(3) . . . . ?
C6 C1 C2 Rh1 -107.4(2) . . . . ?
C8 C3 C4 C5 -1.7(4) . . . . ?
Rh1 C3 C4 C5 102.9(3) . . . . ?
C8 C3 C4 Rh1 -104.6(3) . . . . ?
C3 C4 C5 C6 -46.7(4) . . . . ?
Rh1 C4 C5 C6 34.6(3) . . . . ?
C2 C1 C6 C5 95.5(3) . . . . ?
Rh1 C1 C6 C5 15.3(3) . . . . ?
C4 C5 C6 C1 -32.3(3) . . . . ?
C1 C2 C7 C8 -52.2(4) . . . . ?
Rh1 C2 C7 C8 30.7(3) . . . . ?
C4 C3 C8 C7 90.1(3) . . . . ?
Rh1 C3 C8 C7 8.5(3) . . . . ?
C2 C7 C8 C3 -25.1(3) . . . . ?
N2 C9 C10 C11 -0.3(4) . . . . ?
C9 C10 C11 C12 -0.7(4) . . . . ?
C10 C11 C12 C14 179.1(3) . . . . ?
C10 C11 C12 C13 0.9(4) . . . . ?
C11 C12 C13 N2 -0.2(4) . . . . ?
C14 C12 C13 N2 -178.9(2) . . . . ?
C11 C12 C13 N5 179.0(2) . . . . ?
C14 C12 C13 N5 0.2(3) . . . . ?
C11 C12 C14 C15 -178.9(3) . . . . ?
C13 C12 C14 C15 -0.5(3) . . . . ?
C12 C14 C15 N5 0.7(3) . . . . ?
N1 C16 C17 C18 0.1(4) . . . . ?
C16 C17 C18 C19 1.1(4) . . . . ?
C17 C18 C19 C22 176.1(3) . . . . ?
C17 C18 C19 C20 -0.8(4) . . . . ?
C18 C19 C20 N1 -0.6(4) . . . . ?
C22 C19 C20 N1 -178.4(2) . . . . ?
C18 C19 C20 N4 178.9(2) . . . . ?
C22 C19 C20 N4 1.1(3) . . . . ?
N4 C21 C22 C19 -0.7(3) . . . . ?
C18 C19 C22 C21 -177.4(3) . . . . ?
C20 C19 C22 C21 -0.3(3) . . . . ?
N3 C23 C24 C25 1.0(5) . . . . ?
C23 C24 C25 C26 -0.7(4) . . . . ?
C24 C25 C26 C28 -178.5(3) . . . . ?
C24 C25 C26 C27 -0.7(4) . . . . ?
C25 C26 C27 N3 2.3(4) . . . . ?
C28 C26 C27 N3 -179.3(3) . . . . ?
C25 C26 C27 N6 -177.8(2) . . . . ?
C28 C26 C27 N6 0.6(3) . . . . ?
C25 C26 C28 C29 176.8(3) . . . . ?
C27 C26 C28 C29 -1.1(3) . . . . ?
C26 C28 C29 N6 1.3(3) . . . . ?
N4 C20 N1 C16 -177.8(2) . . . . ?
C19 C20 N1 C16 1.7(4) . . . . ?
N4 C20 N1 Rh1 3.9(4) . . . . ?
C19 C20 N1 Rh1 -176.56(18) . . . . ?
C17 C16 N1 C20 -1.5(4) . . . . ?
C17 C16 N1 Rh1 176.9(2) . . . . ?
C10 C9 N2 C13 1.0(4) . . . . ?
C10 C9 N2 Rh1 -170.6(2) . . . . ?
N5 C13 N2 C9 -179.7(2) . . . . ?
C12 C13 N2 C9 -0.8(3) . . . . ?
N5 C13 N2 Rh1 -8.1(3) . . . . ?
C12 C13 N2 Rh1 170.91(18) . . . . ?
N6 C27 N3 C23 178.1(3) . . . . ?
C26 C27 N3 C23 -2.0(4) . . . . ?
C24 C23 N3 C27 0.4(4) . . . . ?
N1 C20 N4 C21 178.0(2) . . . . ?
C19 C20 N4 C21 -1.5(3) . . . . ?
N1 C20 N4 B1 4.7(4) . . . . ?
C19 C20 N4 B1 -174.9(2) . . . . ?
C22 C21 N4 C20 1.4(3) . . . . ?
C22 C21 N4 B1 174.4(2) . . . . ?
N6 B1 N4 C20 -145.1(2) . . . . ?
N5 B1 N4 C20 85.8(3) . . . . ?
N6 B1 N4 C21 43.2(4) . . . . ?
N5 B1 N4 C21 -85.9(3) . . . . ?
N2 C13 N5 C15 179.3(2) . . . . ?
C12 C13 N5 C15 0.2(3) . . . . ?
N2 C13 N5 B1 -5.2(4) . . . . ?
C12 C13 N5 B1 175.7(2) . . . . ?
C14 C15 N5 C13 -0.5(3) . . . . ?
C14 C15 N5 B1 -176.0(2) . . . . ?
N6 B1 N5 C13 146.6(2) . . . . ?
N4 B1 N5 C13 -84.2(3) . . . . ?
N6 B1 N5 C15 -38.8(3) . . . . ?
N4 B1 N5 C15 90.4(3) . . . . ?
C28 C29 N6 C27 -0.9(3) . . . . ?
C28 C29 N6 B1 -177.8(2) . . . . ?
N3 C27 N6 C29 -179.9(3) . . . . ?
C26 C27 N6 C29 0.1(3) . . . . ?
N3 C27 N6 B1 -3.7(5) . . . . ?
C26 C27 N6 B1 176.4(3) . . . . ?
N4 B1 N6 C29 117.1(2) . . . . ?
N5 B1 N6 C29 -115.2(3) . . . . ?
N4 B1 N6 C27 -58.7(4) . . . . ?
N5 B1 N6 C27 69.0(4) . . . . ?
C7 C2 Rh1 C1 -119.6(3) . . . . ?
C1 C2 Rh1 N2 -96.34(15) . . . . ?
C7 C2 Rh1 N2 144.03(19) . . . . ?
C1 C2 Rh1 C4 64.83(17) . . . . ?
C7 C2 Rh1 C4 -54.8(2) . . . . ?
C1 C2 Rh1 C3 99.34(17) . . . . ?
C7 C2 Rh1 C3 -20.29(19) . . . . ?
C1 C2 Rh1 N1 -131.2(14) . . . . ?
C7 C2 Rh1 N1 109.1(14) . . . . ?
C6 C1 Rh1 C2 117.1(3) . . . . ?
C2 C1 Rh1 N2 83.70(16) . . . . ?
C6 C1 Rh1 N2 -159.19(19) . . . . ?
C2 C1 Rh1 C4 -114.57(17) . . . . ?
C6 C1 Rh1 C4 2.5(2) . . . . ?
C2 C1 Rh1 C3 -77.50(17) . . . . ?
C6 C1 Rh1 C3 39.6(2) . . . . ?
C2 C1 Rh1 N1 175.49(15) . . . . ?
C6 C1 Rh1 N1 -67.4(3) . . . . ?
C9 N2 Rh1 C2 73.0(2) . . . . ?
C13 N2 Rh1 C2 -98.08(19) . . . . ?
C9 N2 Rh1 C1 33.8(2) . . . . ?
C13 N2 Rh1 C1 -137.19(19) . . . . ?
C9 N2 Rh1 C4 -33.9(4) . . . . ?
C13 N2 Rh1 C4 155.1(3) . . . . ?
C9 N2 Rh1 C3 128.7(3) . . . . ?
C13 N2 Rh1 C3 -42.3(4) . . . . ?
C9 N2 Rh1 N1 -109.1(2) . . . . ?
C13 N2 Rh1 N1 79.85(19) . . . . ?
C3 C4 Rh1 C2 65.77(17) . . . . ?
C5 C4 Rh1 C2 -55.6(2) . . . . ?
C3 C4 Rh1 C1 101.36(17) . . . . ?
C5 C4 Rh1 C1 -20.1(2) . . . . ?
C3 C4 Rh1 N2 170.9(2) . . . . ?
C5 C4 Rh1 N2 49.5(4) . . . . ?
C5 C4 Rh1 C3 -121.4(3) . . . . ?
C3 C4 Rh1 N1 -113.23(17) . . . . ?
C5 C4 Rh1 N1 125.4(2) . . . . ?
C4 C3 Rh1 C2 -114.00(18) . . . . ?
C8 C3 Rh1 C2 6.3(2) . . . . ?
C4 C3 Rh1 C1 -75.26(17) . . . . ?
C8 C3 Rh1 C1 45.0(2) . . . . ?
C4 C3 Rh1 N2 -170.6(2) . . . . ?
C8 C3 Rh1 N2 -50.4(4) . . . . ?
C8 C3 Rh1 C4 120.3(3) . . . . ?
C4 C3 Rh1 N1 68.84(17) . . . . ?
C8 C3 Rh1 N1 -170.90(19) . . . . ?
C20 N1 Rh1 C2 -42.5(15) . . . . ?
C16 N1 Rh1 C2 139.3(14) . . . . ?
C20 N1 Rh1 C1 -170.17(19) . . . . ?
C16 N1 Rh1 C1 11.6(3) . . . . ?
C20 N1 Rh1 N2 -77.4(2) . . . . ?
C16 N1 Rh1 N2 104.42(19) . . . . ?
C20 N1 Rh1 C4 121.6(2) . . . . ?
C16 N1 Rh1 C4 -56.7(2) . . . . ?
C20 N1 Rh1 C3 86.5(2) . . . . ?
C16 N1 Rh1 C3 -91.8(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        28.96
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.122

data_6
_database_code_depnum_ccdc_archive 'CCDC 690048'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            6
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H28 B Ir N6'
_chemical_formula_sum            'C29 H28 B Ir N6'
_chemical_formula_weight         663.58

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   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'

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                   12.0693(2)
_cell_length_b                   15.4177(3)
_cell_length_c                   13.2644(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.2470(10)
_cell_angle_gamma                90.00
_cell_volume                     2464.29(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    21278
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Rod
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1304
_exptl_absorpt_coefficient_mu    5.450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4241
_exptl_absorpt_correction_T_max  0.8536
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Bruker-Nonius Roper CCD camera on \k-goniostat
;
_diffrn_measurement_method       '\f & \w scans'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40593
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         27.52
_reflns_number_total             5649
_reflns_number_gt                4815
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
;
DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)
;
_computing_data_reduction        
;
DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)
;
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    "ORTEP-3 (Farrugia, 1997)'"
_computing_publication_material  
;
PLATON (Spek, 2003)
ENCIFER (Allen, 2004)
;

_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^)+(0.0359P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5649
_refine_ls_number_parameters     338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0784
_refine_ls_wR_factor_gt          0.0745
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_restrained_S_all      1.209
_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
C1 C 0.2337(4) 0.0815(3) 0.0427(3) 0.0315(11) Uani 1 1 d . . .
H1 H 0.2341 0.0361 -0.0110 0.038 Uiso 1 1 calc R . .
C2 C 0.3393(4) 0.1147(3) 0.0710(3) 0.0286(10) Uani 1 1 d . . .
H2 H 0.4006 0.0885 0.0336 0.034 Uiso 1 1 calc R . .
C3 C 0.1737(3) 0.1340(3) 0.2297(3) 0.0240(9) Uani 1 1 d . . .
H3 H 0.1241 0.1179 0.2845 0.029 Uiso 1 1 calc R . .
C4 C 0.2854(3) 0.1542(2) 0.2647(3) 0.0206(8) Uani 1 1 d . . .
H4 H 0.2988 0.1498 0.3396 0.025 Uiso 1 1 calc R . .
C5 C 0.1259(4) 0.1331(3) 0.0429(3) 0.0357(11) Uani 1 1 d . . .
H5A H 0.1231 0.1747 -0.0140 0.043 Uiso 1 1 calc R . .
H5B H 0.0622 0.0929 0.0326 0.043 Uiso 1 1 calc R . .
C6 C 0.1153(4) 0.1824(3) 0.1414(3) 0.0294(10) Uani 1 1 d . . .
H6A H 0.0358 0.1897 0.1543 0.035 Uiso 1 1 calc R . .
H6B H 0.1484 0.2408 0.1356 0.035 Uiso 1 1 calc R . .
C7 C 0.3602(4) 0.2093(3) 0.1026(3) 0.0312(10) Uani 1 1 d . . .
H7A H 0.3045 0.2469 0.0665 0.037 Uiso 1 1 calc R . .
H7B H 0.4345 0.2272 0.0823 0.037 Uiso 1 1 calc R . .
C8 C 0.3538(4) 0.2229(3) 0.2172(3) 0.0277(9) Uani 1 1 d . . .
H8A H 0.4298 0.2222 0.2495 0.033 Uiso 1 1 calc R . .
H8B H 0.3210 0.2805 0.2296 0.033 Uiso 1 1 calc R . .
C9 C 0.1844(4) -0.1215(3) 0.0722(3) 0.0265(9) Uani 1 1 d . . .
H9 H 0.1202 -0.0858 0.0717 0.032 Uiso 1 1 calc R . .
C10 C 0.1761(4) -0.2000(3) 0.0227(3) 0.0278(10) Uani 1 1 d . . .
H10 H 0.1072 -0.2175 -0.0092 0.033 Uiso 1 1 calc R . .
C11 C 0.2681(4) -0.2536(3) 0.0194(3) 0.0288(10) Uani 1 1 d . . .
H11 H 0.2644 -0.3067 -0.0169 0.035 Uiso 1 1 calc R . .
C12 C 0.3659(4) -0.2272(3) 0.0706(3) 0.0250(9) Uani 1 1 d . . .
C13 C 0.3667(3) -0.1453(3) 0.1205(3) 0.0206(8) Uani 1 1 d . . .
C14 C 0.4743(4) -0.2619(3) 0.0905(3) 0.0293(10) Uani 1 1 d . . .
H14 H 0.5009 -0.3159 0.0672 0.035 Uiso 1 1 calc R . .
C15 C 0.5328(4) -0.2036(3) 0.1490(3) 0.0251(9) Uani 1 1 d . . .
H15 H 0.6074 -0.2116 0.1740 0.030 Uiso 1 1 calc R . .
C16 C 0.8499(3) -0.1532(3) 0.2814(3) 0.0308(10) Uani 1 1 d . . .
H16 H 0.8694 -0.2098 0.3048 0.037 Uiso 1 1 calc R . .
C17 C 0.9347(4) -0.0989(3) 0.2560(3) 0.0330(10) Uani 1 1 d . . .
H17 H 1.0093 -0.1190 0.2610 0.040 Uiso 1 1 calc R . .
C18 C 0.9116(4) -0.0152(3) 0.2233(3) 0.0285(10) Uani 1 1 d . . .
H18 H 0.9691 0.0232 0.2060 0.034 Uiso 1 1 calc R . .
C19 C 0.8008(3) 0.0106(3) 0.2169(3) 0.0216(8) Uani 1 1 d . . .
C20 C 0.7204(3) -0.0514(3) 0.2420(3) 0.0200(8) Uani 1 1 d . . .
C21 C 0.6321(4) 0.0683(3) 0.1930(3) 0.0221(9) Uani 1 1 d . . .
H21 H 0.5738 0.1082 0.1765 0.027 Uiso 1 1 calc R . .
C22 C 0.7411(4) 0.0870(3) 0.1862(3) 0.0238(9) Uani 1 1 d . . .
H22 H 0.7718 0.1403 0.1652 0.029 Uiso 1 1 calc R . .
C23 C 0.1830(4) -0.0225(3) 0.3889(3) 0.0228(9) Uani 1 1 d . . .
H23 H 0.1169 0.0003 0.3568 0.027 Uiso 1 1 calc R . .
C24 C 0.1788(4) -0.0502(3) 0.4875(3) 0.0276(10) Uani 1 1 d . . .
H24 H 0.1114 -0.0459 0.5209 0.033 Uiso 1 1 calc R . .
C25 C 0.2725(3) -0.0842(3) 0.5380(3) 0.0229(9) Uani 1 1 d . . .
H25 H 0.2711 -0.1027 0.6062 0.027 Uiso 1 1 calc R . .
C26 C 0.3685(3) -0.0904(2) 0.4858(3) 0.0188(8) Uani 1 1 d . . .
C27 C 0.3658(3) -0.0596(2) 0.3840(3) 0.0166(8) Uani 1 1 d . . .
C28 C 0.4790(3) -0.1186(2) 0.5083(3) 0.0225(9) Uani 1 1 d . . .
H28 H 0.5078 -0.1419 0.5707 0.027 Uiso 1 1 calc R . .
C29 C 0.5359(3) -0.1062(3) 0.4241(3) 0.0220(8) Uani 1 1 d . . .
H29 H 0.6119 -0.1206 0.4188 0.026 Uiso 1 1 calc R . .
B1 B 0.4968(4) -0.0522(3) 0.2356(3) 0.0183(9) Uani 1 1 d . . .
N1 N 0.2782(3) -0.0921(2) 0.1216(2) 0.0190(7) Uani 1 1 d . . .
N2 N 0.2747(3) -0.0253(2) 0.3344(2) 0.0179(7) Uani 1 1 d . . .
N3 N 0.7418(3) -0.1323(2) 0.2755(3) 0.0278(8) Uani 1 1 d . . .
N4 N 0.4686(3) -0.1302(2) 0.1675(2) 0.0192(7) Uani 1 1 d . . .
N5 N 0.4682(3) -0.0695(2) 0.3460(2) 0.0180(7) Uani 1 1 d . . .
N6 N 0.6150(3) -0.0157(2) 0.2269(2) 0.0194(7) Uani 1 1 d . . .
Ir1 Ir 0.283816(12) 0.034886(9) 0.190976(10) 0.01727(7) Uani 1 1 d . . .
H30 H 0.435(4) 0.007(3) 0.202(3) 0.025(11) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.056(3) 0.026(2) 0.0120(19) -0.0008(17) -0.0070(19) 0.008(2)
C2 0.042(3) 0.026(2) 0.0180(19) 0.0044(18) 0.0060(18) 0.010(2)
C3 0.025(2) 0.022(2) 0.025(2) 0.0005(17) -0.0013(17) 0.0051(17)
C4 0.022(2) 0.019(2) 0.0209(19) -0.0011(16) 0.0002(16) -0.0008(16)
C5 0.042(3) 0.031(3) 0.032(2) 0.005(2) -0.018(2) 0.002(2)
C6 0.028(2) 0.024(2) 0.036(2) 0.0045(19) -0.0092(19) 0.0056(18)
C7 0.037(3) 0.024(2) 0.032(2) 0.0074(19) 0.004(2) -0.002(2)
C8 0.029(2) 0.021(2) 0.033(2) 0.0003(18) -0.0026(18) -0.0005(18)
C9 0.031(2) 0.027(2) 0.021(2) 0.0010(17) -0.0088(17) -0.0050(18)
C10 0.035(3) 0.027(2) 0.020(2) 0.0019(17) -0.0084(18) -0.0100(19)
C11 0.045(3) 0.024(2) 0.0174(19) -0.0017(17) 0.0007(18) -0.015(2)
C12 0.035(3) 0.019(2) 0.023(2) 0.0001(17) 0.0086(17) -0.0048(18)
C13 0.031(2) 0.0179(19) 0.0131(17) 0.0010(15) 0.0022(15) -0.0074(17)
C14 0.036(3) 0.021(2) 0.033(2) -0.0070(18) 0.0120(19) -0.0030(19)
C15 0.025(2) 0.022(2) 0.029(2) -0.0020(18) 0.0095(17) 0.0009(17)
C16 0.022(2) 0.027(2) 0.043(3) 0.001(2) 0.0014(19) 0.0074(18)
C17 0.019(2) 0.037(3) 0.042(3) -0.002(2) -0.0009(19) 0.003(2)
C18 0.020(2) 0.036(3) 0.030(2) 0.002(2) 0.0030(18) -0.0053(19)
C19 0.023(2) 0.028(2) 0.0132(18) -0.0037(17) 0.0008(15) -0.0047(18)
C20 0.016(2) 0.021(2) 0.022(2) 0.0002(16) 0.0020(16) 0.0004(16)
C21 0.028(2) 0.0176(19) 0.020(2) 0.0009(16) 0.0025(17) -0.0011(17)
C22 0.025(2) 0.026(2) 0.020(2) 0.0052(17) 0.0008(16) -0.0027(18)
C23 0.018(2) 0.026(2) 0.025(2) 0.0008(17) -0.0003(16) -0.0009(16)
C24 0.031(3) 0.028(2) 0.025(2) 0.0017(18) 0.0107(18) -0.0026(19)
C25 0.031(2) 0.020(2) 0.0188(19) 0.0021(16) 0.0037(16) -0.0016(17)
C26 0.026(2) 0.0137(19) 0.0157(18) -0.0018(15) -0.0032(15) -0.0042(16)
C27 0.019(2) 0.0124(17) 0.0185(19) -0.0012(15) -0.0014(15) -0.0018(15)
C28 0.028(2) 0.017(2) 0.0213(19) 0.0049(16) -0.0065(16) 0.0017(17)
C29 0.021(2) 0.0175(19) 0.027(2) 0.0038(17) -0.0033(16) 0.0010(17)
B1 0.014(2) 0.019(2) 0.022(2) 0.0022(18) -0.0008(17) -0.0008(17)
N1 0.0270(18) 0.0194(17) 0.0102(14) 0.0011(13) -0.0021(13) -0.0027(14)
N2 0.0196(18) 0.0193(17) 0.0144(16) 0.0003(12) -0.0027(13) -0.0001(13)
N3 0.0209(18) 0.0224(18) 0.040(2) 0.0037(16) 0.0004(15) 0.0026(14)
N4 0.0200(17) 0.0174(16) 0.0203(16) -0.0004(13) 0.0028(13) 0.0010(13)
N5 0.0195(17) 0.0162(16) 0.0179(16) -0.0001(13) -0.0041(13) -0.0012(13)
N6 0.0169(17) 0.0186(17) 0.0226(17) 0.0033(14) 0.0010(13) -0.0003(13)
Ir1 0.02135(11) 0.01688(10) 0.01319(10) 0.00072(5) -0.00245(6) 0.00117(6)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.405(7) . ?
C1 C5 1.525(7) . ?
C1 Ir1 2.148(4) . ?
C1 H1 1.0000 . ?
C2 C7 1.534(6) . ?
C2 Ir1 2.148(4) . ?
C2 H2 1.0000 . ?
C3 C4 1.435(6) . ?
C3 C6 1.527(5) . ?
C3 Ir1 2.107(4) . ?
C3 H3 1.0000 . ?
C4 C8 1.503(6) . ?
C4 Ir1 2.083(4) . ?
C4 H4 1.0000 . ?
C5 C6 1.523(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.541(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N1 1.354(5) . ?
C9 C10 1.378(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(6) . ?
C11 H11 0.9500 . ?
C12 C14 1.424(6) . ?
C12 C13 1.425(5) . ?
C13 N1 1.347(5) . ?
C13 N4 1.367(5) . ?
C14 C15 1.358(6) . ?
C14 H14 0.9500 . ?
C15 N4 1.401(5) . ?
C15 H15 0.9500 . ?
C16 N3 1.341(5) . ?
C16 C17 1.380(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.415(6) . ?
C19 C22 1.427(6) . ?
C20 N3 1.344(5) . ?
C20 N6 1.389(5) . ?
C21 C22 1.355(6) . ?
C21 N6 1.390(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 N2 1.356(5) . ?
C23 C24 1.380(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(6) . ?
C25 H25 0.9500 . ?
C26 C28 1.418(6) . ?
C26 C27 1.430(5) . ?
C27 N2 1.357(5) . ?
C27 N5 1.370(5) . ?
C28 C29 1.357(6) . ?
C28 H28 0.9500 . ?
C29 N5 1.401(5) . ?
C29 H29 0.9500 . ?
B1 N4 1.531(5) . ?
B1 N6 1.545(5) . ?
B1 N5 1.546(5) . ?
B1 H30 1.25(5) . ?
N1 Ir1 2.163(3) . ?
N2 Ir1 2.125(3) . ?
Ir1 H30 1.87(4) . ?

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
C2 C1 C5 124.8(4) . . ?
C2 C1 Ir1 70.9(2) . . ?
C5 C1 Ir1 111.7(3) . . ?
C2 C1 H1 113.9 . . ?
C5 C1 H1 113.9 . . ?
Ir1 C1 H1 113.9 . . ?
C1 C2 C7 123.5(4) . . ?
C1 C2 Ir1 70.9(2) . . ?
C7 C2 Ir1 113.3(3) . . ?
C1 C2 H2 113.9 . . ?
C7 C2 H2 113.9 . . ?
Ir1 C2 H2 113.9 . . ?
C4 C3 C6 121.8(4) . . ?
C4 C3 Ir1 69.1(2) . . ?
C6 C3 Ir1 116.0(3) . . ?
C4 C3 H3 114.2 . . ?
C6 C3 H3 114.2 . . ?
Ir1 C3 H3 114.2 . . ?
C3 C4 C8 123.1(4) . . ?
C3 C4 Ir1 70.9(2) . . ?
C8 C4 Ir1 114.6(3) . . ?
C3 C4 H4 113.8 . . ?
C8 C4 H4 113.8 . . ?
Ir1 C4 H4 113.8 . . ?
C6 C5 C1 112.0(3) . . ?
C6 C5 H5A 109.2 . . ?
C1 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C1 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C5 C6 C3 110.8(3) . . ?
C5 C6 H6A 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C2 C7 C8 112.5(3) . . ?
C2 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
C2 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C4 C8 C7 112.2(3) . . ?
C4 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
C4 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N1 C9 C10 124.1(4) . . ?
N1 C9 H9 117.9 . . ?
C10 C9 H9 117.9 . . ?
C9 C10 C11 120.1(4) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 118.1(4) . . ?
C10 C11 H11 121.0 . . ?
C12 C11 H11 121.0 . . ?
C11 C12 C14 136.6(4) . . ?
C11 C12 C13 118.0(4) . . ?
C14 C12 C13 105.3(4) . . ?
N1 C13 N4 125.8(3) . . ?
N1 C13 C12 124.0(4) . . ?
N4 C13 C12 110.2(4) . . ?
C15 C14 C12 107.4(4) . . ?
C15 C14 H14 126.3 . . ?
C12 C14 H14 126.3 . . ?
C14 C15 N4 111.1(4) . . ?
C14 C15 H15 124.4 . . ?
N4 C15 H15 124.4 . . ?
N3 C16 C17 124.9(4) . . ?
N3 C16 H16 117.6 . . ?
C17 C16 H16 117.6 . . ?
C16 C17 C18 120.2(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 117.4(4) . . ?
C17 C18 H18 121.3 . . ?
C19 C18 H18 121.3 . . ?
C18 C19 C20 117.5(4) . . ?
C18 C19 C22 136.0(4) . . ?
C20 C19 C22 106.4(4) . . ?
N3 C20 N6 124.9(4) . . ?
N3 C20 C19 125.6(4) . . ?
N6 C20 C19 109.4(4) . . ?
C22 C21 N6 112.4(4) . . ?
C22 C21 H21 123.8 . . ?
N6 C21 H21 123.8 . . ?
C21 C22 C19 106.4(4) . . ?
C21 C22 H22 126.8 . . ?
C19 C22 H22 126.8 . . ?
N2 C23 C24 124.8(4) . . ?
N2 C23 H23 117.6 . . ?
C24 C23 H23 117.6 . . ?
C23 C24 C25 120.2(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 117.9(4) . . ?
C24 C25 H25 121.1 . . ?
C26 C25 H25 121.1 . . ?
C25 C26 C28 135.9(4) . . ?
C25 C26 C27 118.3(4) . . ?
C28 C26 C27 105.7(3) . . ?
N2 C27 N5 126.0(3) . . ?
N2 C27 C26 124.2(4) . . ?
N5 C27 C26 109.8(3) . . ?
C29 C28 C26 107.3(3) . . ?
C29 C28 H28 126.4 . . ?
C26 C28 H28 126.4 . . ?
C28 C29 N5 111.4(4) . . ?
C28 C29 H29 124.3 . . ?
N5 C29 H29 124.3 . . ?
N4 B1 N6 114.7(3) . . ?
N4 B1 N5 111.7(3) . . ?
N6 B1 N5 113.0(3) . . ?
N4 B1 H30 105(2) . . ?
N6 B1 H30 104(2) . . ?
N5 B1 H30 108(2) . . ?
C13 N1 C9 115.7(3) . . ?
C13 N1 Ir1 123.4(3) . . ?
C9 N1 Ir1 120.9(3) . . ?
C23 N2 C27 114.7(3) . . ?
C23 N2 Ir1 123.2(3) . . ?
C27 N2 Ir1 121.5(3) . . ?
C16 N3 C20 114.3(4) . . ?
C13 N4 C15 105.9(3) . . ?
C13 N4 B1 124.6(3) . . ?
C15 N4 B1 129.1(3) . . ?
C27 N5 C29 105.8(3) . . ?
C27 N5 B1 125.7(3) . . ?
C29 N5 B1 128.2(3) . . ?
C20 N6 C21 105.3(3) . . ?
C20 N6 B1 133.4(3) . . ?
C21 N6 B1 121.2(3) . . ?
C4 Ir1 C3 40.04(15) . . ?
C4 Ir1 N2 87.98(14) . . ?
C3 Ir1 N2 91.90(14) . . ?
C4 Ir1 C1 97.39(16) . . ?
C3 Ir1 C1 80.28(16) . . ?
N2 Ir1 C1 159.95(16) . . ?
C4 Ir1 C2 81.17(15) . . ?
C3 Ir1 C2 89.54(16) . . ?
N2 Ir1 C2 161.29(16) . . ?
C1 Ir1 C2 38.18(18) . . ?
C4 Ir1 N1 176.84(13) . . ?
C3 Ir1 N1 139.04(14) . . ?
N2 Ir1 N1 89.06(11) . . ?
C1 Ir1 N1 85.04(14) . . ?
C2 Ir1 N1 101.97(14) . . ?
C4 Ir1 H30 100.4(14) . . ?
C3 Ir1 H30 140.4(14) . . ?
N2 Ir1 H30 85.9(13) . . ?
C1 Ir1 H30 111.8(13) . . ?
C2 Ir1 H30 81.1(14) . . ?
N1 Ir1 H30 80.5(14) . . ?

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
C5 C1 C2 C7 -2.2(6) . . . . ?
Ir1 C1 C2 C7 -105.9(4) . . . . ?
C5 C1 C2 Ir1 103.6(4) . . . . ?
C6 C3 C4 C8 -0.9(6) . . . . ?
Ir1 C3 C4 C8 107.5(4) . . . . ?
C6 C3 C4 Ir1 -108.4(4) . . . . ?
C2 C1 C5 C6 -48.3(6) . . . . ?
Ir1 C1 C5 C6 32.9(5) . . . . ?
C1 C5 C6 C3 -30.8(5) . . . . ?
C4 C3 C6 C5 95.5(5) . . . . ?
Ir1 C3 C6 C5 15.0(5) . . . . ?
C1 C2 C7 C8 90.5(5) . . . . ?
Ir1 C2 C7 C8 8.7(5) . . . . ?
C3 C4 C8 C7 -54.0(5) . . . . ?
Ir1 C4 C8 C7 28.4(4) . . . . ?
C2 C7 C8 C4 -23.5(5) . . . . ?
N1 C9 C10 C11 -1.5(6) . . . . ?
C9 C10 C11 C12 2.7(6) . . . . ?
C10 C11 C12 C14 176.6(5) . . . . ?
C10 C11 C12 C13 -2.1(6) . . . . ?
C11 C12 C13 N1 0.4(6) . . . . ?
C14 C12 C13 N1 -178.7(4) . . . . ?
C11 C12 C13 N4 179.4(3) . . . . ?
C14 C12 C13 N4 0.3(4) . . . . ?
C11 C12 C14 C15 -178.3(5) . . . . ?
C13 C12 C14 C15 0.5(4) . . . . ?
C12 C14 C15 N4 -1.2(5) . . . . ?
N3 C16 C17 C18 1.2(7) . . . . ?
C16 C17 C18 C19 -0.4(7) . . . . ?
C17 C18 C19 C20 -1.4(6) . . . . ?
C17 C18 C19 C22 -178.4(5) . . . . ?
C18 C19 C20 N3 2.8(6) . . . . ?
C22 C19 C20 N3 -179.3(4) . . . . ?
C18 C19 C20 N6 -177.3(4) . . . . ?
C22 C19 C20 N6 0.5(4) . . . . ?
N6 C21 C22 C19 0.3(5) . . . . ?
C18 C19 C22 C21 176.7(5) . . . . ?
C20 C19 C22 C21 -0.5(4) . . . . ?
N2 C23 C24 C25 -0.3(7) . . . . ?
C23 C24 C25 C26 -0.9(6) . . . . ?
C24 C25 C26 C28 178.7(4) . . . . ?
C24 C25 C26 C27 1.3(6) . . . . ?
C25 C26 C27 N2 -0.6(6) . . . . ?
C28 C26 C27 N2 -178.7(3) . . . . ?
C25 C26 C27 N5 178.8(3) . . . . ?
C28 C26 C27 N5 0.8(4) . . . . ?
C25 C26 C28 C29 -178.5(4) . . . . ?
C27 C26 C28 C29 -0.9(4) . . . . ?
C26 C28 C29 N5 0.8(5) . . . . ?
N4 C13 N1 C9 -178.1(4) . . . . ?
C12 C13 N1 C9 0.8(5) . . . . ?
N4 C13 N1 Ir1 4.6(5) . . . . ?
C12 C13 N1 Ir1 -176.6(3) . . . . ?
C10 C9 N1 C13 -0.2(6) . . . . ?
C10 C9 N1 Ir1 177.2(3) . . . . ?
C24 C23 N2 C27 1.0(6) . . . . ?
C24 C23 N2 Ir1 -170.6(3) . . . . ?
N5 C27 N2 C23 -179.9(4) . . . . ?
C26 C27 N2 C23 -0.5(5) . . . . ?
N5 C27 N2 Ir1 -8.1(5) . . . . ?
C26 C27 N2 Ir1 171.2(3) . . . . ?
C17 C16 N3 C20 -0.1(6) . . . . ?
N6 C20 N3 C16 178.2(4) . . . . ?
C19 C20 N3 C16 -2.0(6) . . . . ?
N1 C13 N4 C15 178.0(4) . . . . ?
C12 C13 N4 C15 -1.0(4) . . . . ?
N1 C13 N4 B1 4.3(6) . . . . ?
C12 C13 N4 B1 -174.7(3) . . . . ?
C14 C15 N4 C13 1.4(4) . . . . ?
C14 C15 N4 B1 174.7(4) . . . . ?
N6 B1 N4 C13 -143.6(3) . . . . ?
N5 B1 N4 C13 86.2(4) . . . . ?
N6 B1 N4 C15 44.2(5) . . . . ?
N5 B1 N4 C15 -85.9(5) . . . . ?
N2 C27 N5 C29 179.1(4) . . . . ?
C26 C27 N5 C29 -0.3(4) . . . . ?
N2 C27 N5 B1 -6.7(6) . . . . ?
C26 C27 N5 B1 173.9(3) . . . . ?
C28 C29 N5 C27 -0.3(4) . . . . ?
C28 C29 N5 B1 -174.3(4) . . . . ?
N4 B1 N5 C27 -83.5(5) . . . . ?
N6 B1 N5 C27 145.5(4) . . . . ?
N4 B1 N5 C29 89.4(5) . . . . ?
N6 B1 N5 C29 -41.7(5) . . . . ?
N3 C20 N6 C21 179.5(4) . . . . ?
C19 C20 N6 C21 -0.3(4) . . . . ?
N3 C20 N6 B1 -3.8(7) . . . . ?
C19 C20 N6 B1 176.3(4) . . . . ?
C22 C21 N6 C20 0.0(4) . . . . ?
C22 C21 N6 B1 -177.2(4) . . . . ?
N4 B1 N6 C20 -58.9(6) . . . . ?
N5 B1 N6 C20 70.7(5) . . . . ?
N4 B1 N6 C21 117.3(4) . . . . ?
N5 B1 N6 C21 -113.1(4) . . . . ?
C8 C4 Ir1 C3 -118.4(4) . . . . ?
C3 C4 Ir1 N2 -95.4(2) . . . . ?
C8 C4 Ir1 N2 146.2(3) . . . . ?
C3 C4 Ir1 C1 65.2(3) . . . . ?
C8 C4 Ir1 C1 -53.2(3) . . . . ?
C3 C4 Ir1 C2 99.9(3) . . . . ?
C8 C4 Ir1 C2 -18.5(3) . . . . ?
C3 C4 Ir1 N1 -75(2) . . . . ?
C8 C4 Ir1 N1 167(2) . . . . ?
C6 C3 Ir1 C4 116.2(4) . . . . ?
C4 C3 Ir1 N2 84.6(2) . . . . ?
C6 C3 Ir1 N2 -159.2(3) . . . . ?
C4 C3 Ir1 C1 -114.0(3) . . . . ?
C6 C3 Ir1 C1 2.2(3) . . . . ?
C4 C3 Ir1 C2 -76.8(2) . . . . ?
C6 C3 Ir1 C2 39.4(3) . . . . ?
C4 C3 Ir1 N1 175.3(2) . . . . ?
C6 C3 Ir1 N1 -68.5(4) . . . . ?
C23 N2 Ir1 C4 70.9(3) . . . . ?
C27 N2 Ir1 C4 -100.1(3) . . . . ?
C23 N2 Ir1 C3 31.1(3) . . . . ?
C27 N2 Ir1 C3 -140.0(3) . . . . ?
C23 N2 Ir1 C1 -35.2(6) . . . . ?
C27 N2 Ir1 C1 153.7(4) . . . . ?
C23 N2 Ir1 C2 125.3(5) . . . . ?
C27 N2 Ir1 C2 -45.8(6) . . . . ?
C23 N2 Ir1 N1 -108.0(3) . . . . ?
C27 N2 Ir1 N1 81.0(3) . . . . ?
C2 C1 Ir1 C4 65.5(3) . . . . ?
C5 C1 Ir1 C4 -55.4(3) . . . . ?
C2 C1 Ir1 C3 101.8(3) . . . . ?
C5 C1 Ir1 C3 -19.0(3) . . . . ?
C2 C1 Ir1 N2 170.0(3) . . . . ?
C5 C1 Ir1 N2 49.2(6) . . . . ?
C5 C1 Ir1 C2 -120.9(4) . . . . ?
C2 C1 Ir1 N1 -116.6(3) . . . . ?
C5 C1 Ir1 N1 122.6(3) . . . . ?
C1 C2 Ir1 C4 -114.1(3) . . . . ?
C7 C2 Ir1 C4 5.0(3) . . . . ?
C1 C2 Ir1 C3 -74.8(3) . . . . ?
C7 C2 Ir1 C3 44.4(3) . . . . ?
C1 C2 Ir1 N2 -169.3(4) . . . . ?
C7 C2 Ir1 N2 -50.2(6) . . . . ?
C7 C2 Ir1 C1 119.1(4) . . . . ?
C1 C2 Ir1 N1 65.6(3) . . . . ?
C7 C2 Ir1 N1 -175.3(3) . . . . ?
C13 N1 Ir1 C4 -99(2) . . . . ?
C9 N1 Ir1 C4 84(2) . . . . ?
C13 N1 Ir1 C3 -170.4(3) . . . . ?
C9 N1 Ir1 C3 12.4(4) . . . . ?
C13 N1 Ir1 N2 -78.6(3) . . . . ?
C9 N1 Ir1 N2 104.3(3) . . . . ?
C13 N1 Ir1 C1 120.6(3) . . . . ?
C9 N1 Ir1 C1 -56.6(3) . . . . ?
C13 N1 Ir1 C2 86.2(3) . . . . ?
C9 N1 Ir1 C2 -91.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.706
_refine_diff_density_min         -1.298
_refine_diff_density_rms         0.207