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

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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  from this site to visualise CIF-encoded structures and 
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data_mo_hs500duo_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H42 B2 N4 P2 Pt'
_chemical_formula_weight         977.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'

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

_cell_length_a                   12.2156(4)
_cell_length_b                   12.5195(5)
_cell_length_c                   13.8368(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.242(2)
_cell_angle_gamma                90.00
_cell_volume                     2051.07(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    125
_cell_measurement_theta_min      3.7564
_cell_measurement_theta_max      24.1268
_cell_measurement_temperature    100.(2)


_exptl_crystal_description       prism
_exptl_crystal_colour            'clear yellow-green'
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_exptl_absorpt_coefficient_mu    3.541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3389
_exptl_absorpt_correction_T_max  0.9012
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'micro source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD Duo'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36846
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         28.31
_reflns_number_total             5100
_reflns_number_gt                4858
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       'APEX2 v2013.4-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+0.8742P] 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         5100
_refine_ls_number_parameters     267
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0195
_refine_ls_wR_factor_ref         0.0440
_refine_ls_wR_factor_gt          0.0435
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_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
Pt1 Pt 0.2500 0.368417(8) 0.2500 0.00912(4) Uani 1 2 d S . .
P1 P 0.13349(4) 0.47633(4) 0.31819(4) 0.01094(10) Uani 1 1 d . . .
C30 C 0.03676(17) 0.38065(15) 0.35836(16) 0.0142(4) Uani 1 1 d . . .
H16 H 0.0157 0.4070 0.4188 0.017 Uiso 1 1 calc R . .
H15 H -0.0329 0.3702 0.3048 0.017 Uiso 1 1 calc R . .
N2 N 0.10014(15) 0.28197(13) 0.37906(13) 0.0122(3) Uani 1 1 d . . .
N3 N 0.23741(14) 0.15604(13) 0.38668(13) 0.0107(3) Uani 1 1 d . . .
C1 C 0.18898(17) 0.55692(16) 0.42927(15) 0.0125(4) Uani 1 1 d . . .
C2 C 0.22527(18) 0.66192(17) 0.42062(16) 0.0156(4) Uani 1 1 d . . .
H5 H 0.2134 0.6939 0.3566 0.019 Uiso 1 1 calc R . .
C3 C 0.27840(19) 0.71958(18) 0.50471(17) 0.0194(5) Uani 1 1 d . . .
H4 H 0.3024 0.7908 0.4981 0.023 Uiso 1 1 calc R . .
C4 C 0.2966(2) 0.67333(19) 0.59852(17) 0.0212(5) Uani 1 1 d . . .
H3 H 0.3326 0.7131 0.6561 0.025 Uiso 1 1 calc R . .
C5 C 0.2623(2) 0.56954(19) 0.60820(17) 0.0214(5) Uani 1 1 d . . .
H2 H 0.2754 0.5380 0.6724 0.026 Uiso 1 1 calc R . .
C6 C 0.20874(18) 0.51100(17) 0.52435(16) 0.0163(4) Uani 1 1 d . . .
H1 H 0.1855 0.4397 0.5316 0.020 Uiso 1 1 calc R . .
C7 C 0.08946(18) 0.20744(16) 0.45030(15) 0.0129(4) Uani 1 1 d . . .
C8 C 0.17435(17) 0.12984(16) 0.45646(15) 0.0129(4) Uani 1 1 d . . .
C9 C 0.32851(18) 0.09105(16) 0.37301(15) 0.0123(4) Uani 1 1 d . . .
C10 C 0.31683(19) -0.01983(16) 0.36500(16) 0.0156(4) Uani 1 1 d . . .
H10 H 0.2484 -0.0528 0.3699 0.019 Uiso 1 1 calc R . .
C11 C 0.4053(2) -0.08158(17) 0.34987(17) 0.0188(5) Uani 1 1 d . . .
H9 H 0.3976 -0.1571 0.3458 0.023 Uiso 1 1 calc R . .
C12 C 0.50464(19) -0.03442(18) 0.34065(17) 0.0192(5) Uani 1 1 d . . .
H8 H 0.5648 -0.0772 0.3298 0.023 Uiso 1 1 calc R . .
C13 C 0.51573(19) 0.07569(17) 0.34733(17) 0.0184(5) Uani 1 1 d . . .
H6 H 0.5832 0.1085 0.3397 0.022 Uiso 1 1 calc R . .
C14 C 0.42905(18) 0.13831(16) 0.36516(15) 0.0149(4) Uani 1 1 d . . .
H7 H 0.4384 0.2135 0.3720 0.018 Uiso 1 1 calc R . .
C15 C 0.18968(19) 0.05081(17) 0.52938(16) 0.0171(4) Uani 1 1 d . . .
H14 H 0.2478 -0.0010 0.5354 0.020 Uiso 1 1 calc R . .
C16 C 0.1173(2) 0.04960(18) 0.59354(17) 0.0212(5) Uani 1 1 d . . .
H13 H 0.1269 -0.0036 0.6439 0.025 Uiso 1 1 calc R . .
C17 C 0.0320(2) 0.12428(18) 0.58512(17) 0.0214(5) Uani 1 1 d . . .
H12 H -0.0167 0.1209 0.6291 0.026 Uiso 1 1 calc R . .
C18 C 0.01637(19) 0.20451(17) 0.51295(16) 0.0172(4) Uani 1 1 d . . .
H11 H -0.0425 0.2556 0.5068 0.021 Uiso 1 1 calc R . .
C19 C 0.03819(18) 0.56614(15) 0.23444(15) 0.0128(4) Uani 1 1 d . . .
C20 C 0.03891(19) 0.56785(16) 0.13380(16) 0.0154(4) Uani 1 1 d . . .
H17 H 0.0901 0.5235 0.1105 0.019 Uiso 1 1 calc R . .
C21 C -0.03491(19) 0.63407(17) 0.06718(17) 0.0199(5) Uani 1 1 d . . .
H21 H -0.0338 0.6349 -0.0012 0.024 Uiso 1 1 calc R . .
C22 C -0.10973(19) 0.69849(17) 0.10067(17) 0.0207(5) Uani 1 1 d . . .
H20 H -0.1600 0.7436 0.0552 0.025 Uiso 1 1 calc R . .
C23 C -0.11155(19) 0.69741(17) 0.20033(18) 0.0216(5) Uani 1 1 d . . .
H18 H -0.1630 0.7420 0.2231 0.026 Uiso 1 1 calc R . .
C24 C -0.03832(19) 0.63125(16) 0.26736(17) 0.0176(4) Uani 1 1 d . . .
H19 H -0.0403 0.6303 0.3356 0.021 Uiso 1 1 calc R . .
B1 B 0.1939(2) 0.25529(18) 0.33603(17) 0.0119(4) 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
Pt1 0.01024(6) 0.00821(5) 0.00936(5) 0.000 0.00327(4) 0.000
P1 0.0116(3) 0.0103(2) 0.0111(2) -0.00039(18) 0.0030(2) 0.00132(19)
C30 0.0128(10) 0.0134(10) 0.0170(10) -0.0012(8) 0.0049(8) 0.0011(8)
N2 0.0127(9) 0.0110(8) 0.0138(9) 0.0012(6) 0.0047(7) 0.0014(7)
N3 0.0117(8) 0.0105(8) 0.0102(8) 0.0009(6) 0.0034(7) -0.0003(6)
C1 0.0098(10) 0.0148(10) 0.0134(10) -0.0025(8) 0.0040(8) 0.0029(8)
C2 0.0155(10) 0.0160(10) 0.0148(10) -0.0005(8) 0.0030(9) 0.0018(8)
C3 0.0184(11) 0.0158(10) 0.0228(12) -0.0044(9) 0.0030(9) -0.0003(9)
C4 0.0189(12) 0.0246(11) 0.0177(11) -0.0079(9) 0.0000(9) 0.0003(9)
C5 0.0211(12) 0.0291(12) 0.0126(11) 0.0008(9) 0.0016(9) 0.0021(10)
C6 0.0147(11) 0.0191(11) 0.0151(10) 0.0013(8) 0.0036(9) 0.0024(8)
C7 0.0139(10) 0.0133(9) 0.0112(10) -0.0022(7) 0.0027(8) -0.0046(8)
C8 0.0140(10) 0.0143(10) 0.0104(9) -0.0029(8) 0.0032(8) -0.0050(8)
C9 0.0141(10) 0.0139(9) 0.0072(9) 0.0013(7) -0.0004(8) 0.0019(8)
C10 0.0174(11) 0.0142(10) 0.0138(10) 0.0012(8) 0.0010(9) -0.0001(8)
C11 0.0249(12) 0.0125(10) 0.0178(11) -0.0009(8) 0.0029(9) 0.0029(9)
C12 0.0183(11) 0.0202(11) 0.0179(11) -0.0016(9) 0.0020(9) 0.0069(9)
C13 0.0147(11) 0.0215(11) 0.0185(11) -0.0007(9) 0.0030(9) 0.0002(9)
C14 0.0157(10) 0.0144(10) 0.0132(10) -0.0012(8) 0.0008(8) 0.0006(8)
C15 0.0207(11) 0.0160(10) 0.0131(10) -0.0009(8) 0.0016(9) -0.0016(9)
C16 0.0292(13) 0.0208(11) 0.0142(11) 0.0018(8) 0.0068(10) -0.0068(10)
C17 0.0264(12) 0.0244(12) 0.0167(11) -0.0052(9) 0.0116(9) -0.0105(10)
C18 0.0167(11) 0.0186(10) 0.0176(11) -0.0063(8) 0.0067(9) -0.0039(9)
C19 0.0128(10) 0.0103(9) 0.0144(10) 0.0004(7) 0.0017(8) -0.0009(7)
C20 0.0169(11) 0.0133(10) 0.0157(10) -0.0016(8) 0.0031(9) -0.0014(8)
C21 0.0232(11) 0.0180(10) 0.0162(11) 0.0025(9) 0.0002(9) -0.0049(9)
C22 0.0173(11) 0.0142(10) 0.0251(12) 0.0039(9) -0.0048(9) 0.0011(9)
C23 0.0156(11) 0.0161(11) 0.0324(13) -0.0028(9) 0.0044(10) 0.0065(9)
C24 0.0193(11) 0.0166(10) 0.0172(10) -0.0029(8) 0.0049(9) 0.0013(9)
B1 0.0140(11) 0.0115(10) 0.0093(10) -0.0017(8) 0.0011(9) -0.0009(9)

_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
Pt1 B1 2.072(2) 2 ?
Pt1 B1 2.072(2) . ?
Pt1 P1 2.3242(5) . ?
Pt1 P1 2.3242(5) 2 ?
P1 C19 1.816(2) . ?
P1 C1 1.824(2) . ?
P1 C30 1.861(2) . ?
C30 N2 1.449(2) . ?
C30 H16 0.9900 . ?
C30 H15 0.9900 . ?
N2 C7 1.387(3) . ?
N2 B1 1.454(3) . ?
N3 C8 1.414(3) . ?
N3 C9 1.428(3) . ?
N3 B1 1.461(3) . ?
C1 C6 1.401(3) . ?
C1 C2 1.402(3) . ?
C2 C3 1.387(3) . ?
C2 H5 0.9500 . ?
C3 C4 1.388(3) . ?
C3 H4 0.9500 . ?
C4 C5 1.382(3) . ?
C4 H3 0.9500 . ?
C5 C6 1.392(3) . ?
C5 H2 0.9500 . ?
C6 H1 0.9500 . ?
C7 C18 1.389(3) . ?
C7 C8 1.408(3) . ?
C8 C15 1.392(3) . ?
C9 C14 1.391(3) . ?
C9 C10 1.397(3) . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(3) . ?
C11 H9 0.9500 . ?
C12 C13 1.386(3) . ?
C12 H8 0.9500 . ?
C13 C14 1.387(3) . ?
C13 H6 0.9500 . ?
C14 H7 0.9500 . ?
C15 C16 1.399(3) . ?
C15 H14 0.9500 . ?
C16 C17 1.383(3) . ?
C16 H13 0.9500 . ?
C17 C18 1.396(3) . ?
C17 H12 0.9500 . ?
C18 H11 0.9500 . ?
C19 C20 1.395(3) . ?
C19 C24 1.398(3) . ?
C20 C21 1.393(3) . ?
C20 H17 0.9500 . ?
C21 C22 1.382(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(3) . ?
C22 H20 0.9500 . ?
C23 C24 1.392(3) . ?
C23 H18 0.9500 . ?
C24 H19 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
B1 Pt1 B1 93.75(12) 2 . ?
B1 Pt1 P1 162.27(7) 2 . ?
B1 Pt1 P1 80.92(6) . . ?
B1 Pt1 P1 80.92(7) 2 2 ?
B1 Pt1 P1 162.27(7) . 2 ?
P1 Pt1 P1 108.92(3) . 2 ?
C19 P1 C1 104.02(9) . . ?
C19 P1 C30 103.57(9) . . ?
C1 P1 C30 103.65(10) . . ?
C19 P1 Pt1 117.47(7) . . ?
C1 P1 Pt1 121.72(7) . . ?
C30 P1 Pt1 104.15(6) . . ?
N2 C30 P1 105.08(13) . . ?
N2 C30 H16 110.7 . . ?
P1 C30 H16 110.7 . . ?
N2 C30 H15 110.7 . . ?
P1 C30 H15 110.7 . . ?
H16 C30 H15 108.8 . . ?
C7 N2 C30 125.12(17) . . ?
C7 N2 B1 110.97(17) . . ?
C30 N2 B1 123.47(17) . . ?
C8 N3 C9 122.10(16) . . ?
C8 N3 B1 109.28(17) . . ?
C9 N3 B1 128.61(17) . . ?
C6 C1 C2 118.68(19) . . ?
C6 C1 P1 120.44(16) . . ?
C2 C1 P1 120.43(16) . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 H5 119.7 . . ?
C1 C2 H5 119.7 . . ?
C2 C3 C4 120.1(2) . . ?
C2 C3 H4 120.0 . . ?
C4 C3 H4 120.0 . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 H3 120.0 . . ?
C3 C4 H3 120.0 . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H2 119.8 . . ?
C6 C5 H2 119.8 . . ?
C5 C6 C1 120.2(2) . . ?
C5 C6 H1 119.9 . . ?
C1 C6 H1 119.9 . . ?
N2 C7 C18 130.4(2) . . ?
N2 C7 C8 108.10(17) . . ?
C18 C7 C8 121.37(19) . . ?
C15 C8 C7 119.99(19) . . ?
C15 C8 N3 131.4(2) . . ?
C7 C8 N3 108.38(17) . . ?
C14 C9 C10 119.42(19) . . ?
C14 C9 N3 119.98(18) . . ?
C10 C9 N3 120.59(19) . . ?
C11 C10 C9 119.9(2) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C12 C11 C10 120.7(2) . . ?
C12 C11 H9 119.7 . . ?
C10 C11 H9 119.7 . . ?
C11 C12 C13 119.5(2) . . ?
C11 C12 H8 120.3 . . ?
C13 C12 H8 120.3 . . ?
C12 C13 C14 120.5(2) . . ?
C12 C13 H6 119.7 . . ?
C14 C13 H6 119.7 . . ?
C13 C14 C9 120.03(19) . . ?
C13 C14 H7 120.0 . . ?
C9 C14 H7 120.0 . . ?
C8 C15 C16 118.3(2) . . ?
C8 C15 H14 120.8 . . ?
C16 C15 H14 120.8 . . ?
C17 C16 C15 121.3(2) . . ?
C17 C16 H13 119.3 . . ?
C15 C16 H13 119.3 . . ?
C16 C17 C18 120.9(2) . . ?
C16 C17 H12 119.5 . . ?
C18 C17 H12 119.5 . . ?
C7 C18 C17 118.0(2) . . ?
C7 C18 H11 121.0 . . ?
C17 C18 H11 121.0 . . ?
C20 C19 C24 119.02(19) . . ?
C20 C19 P1 119.08(16) . . ?
C24 C19 P1 121.87(16) . . ?
C21 C20 C19 120.5(2) . . ?
C21 C20 H17 119.7 . . ?
C19 C20 H17 119.7 . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.2(2) . . ?
C21 C22 H20 119.9 . . ?
C23 C22 H20 119.9 . . ?
C22 C23 C24 120.3(2) . . ?
C22 C23 H18 119.9 . . ?
C24 C23 H18 119.9 . . ?
C23 C24 C19 120.1(2) . . ?
C23 C24 H19 120.0 . . ?
C19 C24 H19 120.0 . . ?
N2 B1 N3 103.23(17) . . ?
N2 B1 Pt1 118.90(15) . . ?
N3 B1 Pt1 136.44(16) . . ?

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
B1 Pt1 P1 C19 -60.7(2) 2 . . . ?
B1 Pt1 P1 C19 -134.31(10) . . . . ?
P1 Pt1 P1 C19 60.91(7) 2 . . . ?
B1 Pt1 P1 C1 169.3(2) 2 . . . ?
B1 Pt1 P1 C1 95.73(10) . . . . ?
P1 Pt1 P1 C1 -69.05(8) 2 . . . ?
B1 Pt1 P1 C30 53.1(2) 2 . . . ?
B1 Pt1 P1 C30 -20.50(10) . . . . ?
P1 Pt1 P1 C30 174.72(7) 2 . . . ?
C19 P1 C30 N2 150.95(14) . . . . ?
C1 P1 C30 N2 -100.69(14) . . . . ?
Pt1 P1 C30 N2 27.57(14) . . . . ?
P1 C30 N2 C7 148.51(17) . . . . ?
P1 C30 N2 B1 -23.2(2) . . . . ?
C19 P1 C1 C6 142.74(17) . . . . ?
C30 P1 C1 C6 34.71(19) . . . . ?
Pt1 P1 C1 C6 -81.77(18) . . . . ?
C19 P1 C1 C2 -45.03(19) . . . . ?
C30 P1 C1 C2 -153.06(17) . . . . ?
Pt1 P1 C1 C2 90.46(17) . . . . ?
C6 C1 C2 C3 -0.8(3) . . . . ?
P1 C1 C2 C3 -173.17(17) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C4 C5 C6 C1 -0.1(3) . . . . ?
C2 C1 C6 C5 0.7(3) . . . . ?
P1 C1 C6 C5 173.06(17) . . . . ?
C30 N2 C7 C18 3.6(3) . . . . ?
B1 N2 C7 C18 176.2(2) . . . . ?
C30 N2 C7 C8 -172.83(18) . . . . ?
B1 N2 C7 C8 -0.2(2) . . . . ?
N2 C7 C8 C15 173.88(18) . . . . ?
C18 C7 C8 C15 -2.9(3) . . . . ?
N2 C7 C8 N3 -0.9(2) . . . . ?
C18 C7 C8 N3 -177.72(19) . . . . ?
C9 N3 C8 C15 7.5(3) . . . . ?
B1 N3 C8 C15 -172.3(2) . . . . ?
C9 N3 C8 C7 -178.51(17) . . . . ?
B1 N3 C8 C7 1.7(2) . . . . ?
C8 N3 C9 C14 -135.8(2) . . . . ?
B1 N3 C9 C14 43.9(3) . . . . ?
C8 N3 C9 C10 45.7(3) . . . . ?
B1 N3 C9 C10 -134.5(2) . . . . ?
C14 C9 C10 C11 0.3(3) . . . . ?
N3 C9 C10 C11 178.78(19) . . . . ?
C9 C10 C11 C12 -1.2(3) . . . . ?
C10 C11 C12 C13 0.4(3) . . . . ?
C11 C12 C13 C14 1.3(3) . . . . ?
C12 C13 C14 C9 -2.2(3) . . . . ?
C10 C9 C14 C13 1.4(3) . . . . ?
N3 C9 C14 C13 -177.06(19) . . . . ?
C7 C8 C15 C16 1.6(3) . . . . ?
N3 C8 C15 C16 175.0(2) . . . . ?
C8 C15 C16 C17 0.3(3) . . . . ?
C15 C16 C17 C18 -0.9(3) . . . . ?
N2 C7 C18 C17 -173.7(2) . . . . ?
C8 C7 C18 C17 2.3(3) . . . . ?
C16 C17 C18 C7 -0.4(3) . . . . ?
C1 P1 C19 C20 137.25(17) . . . . ?
C30 P1 C19 C20 -114.66(17) . . . . ?
Pt1 P1 C19 C20 -0.53(19) . . . . ?
C1 P1 C19 C24 -44.75(19) . . . . ?
C30 P1 C19 C24 63.34(19) . . . . ?
Pt1 P1 C19 C24 177.47(15) . . . . ?
C24 C19 C20 C21 0.5(3) . . . . ?
P1 C19 C20 C21 178.55(16) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C20 C21 C22 C23 0.0(3) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C22 C23 C24 C19 0.5(3) . . . . ?
C20 C19 C24 C23 -0.7(3) . . . . ?
P1 C19 C24 C23 -178.69(17) . . . . ?
C7 N2 B1 N3 1.2(2) . . . . ?
C30 N2 B1 N3 173.94(17) . . . . ?
C7 N2 B1 Pt1 -167.36(14) . . . . ?
C30 N2 B1 Pt1 5.4(3) . . . . ?
C8 N3 B1 N2 -1.7(2) . . . . ?
C9 N3 B1 N2 178.49(18) . . . . ?
C8 N3 B1 Pt1 163.66(18) . . . . ?
C9 N3 B1 Pt1 -16.1(3) . . . . ?
B1 Pt1 B1 N2 -151.2(2) 2 . . . ?
P1 Pt1 B1 N2 11.76(15) . . . . ?
P1 Pt1 B1 N2 137.10(16) 2 . . . ?
B1 Pt1 B1 N3 45.07(18) 2 . . . ?
P1 Pt1 B1 N3 -151.9(2) . . . . ?
P1 Pt1 B1 N3 -26.6(4) 2 . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.086
_database_code_depnum_ccdc_archive 'CCDC 973093'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_I
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H56 B2 Cl Ir N4 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1096.26

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1350(3)
_cell_length_b                   14.5868(4)
_cell_length_c                   15.8347(4)
_cell_angle_alpha                93.1110(10)
_cell_angle_beta                 103.1490(10)
_cell_angle_gamma                95.7580(10)
_cell_volume                     2483.97(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9998
_cell_measurement_theta_min      2.4122
_cell_measurement_theta_max      27.1172
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear yellow-green'
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1108

_exptl_absorpt_coefficient_mu    2.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.6314
_exptl_absorpt_correction_T_max  0.7455

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              'micro source'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX-II CCD Duo'
_diffrn_measurement_method       '\f and \w scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            26695
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_full        27.16
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measured_fraction_theta_full 0.923
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20

_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.
;

_reflns_number_total             10184
_reflns_number_gt                8792
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0717
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_number_reflns         10184
_refine_ls_number_parameters     597
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0288P)^2^+4.6999P] where P=(Fo^2^+2Fc^2^)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.378
_refine_diff_density_min         -1.022
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
P P 0.1023 0.0942 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'APEX2 v2011.8-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.5644(3) 0.6059(3) 0.3015(2) 0.0134(8) Uani d . 1 . .
C C2 0.6217(4) 0.5555(3) 0.3682(2) 0.0176(8) Uani d . 1 . .
H H2 0.6078 0.5637 0.425 0.021 Uiso calc R 1 . .
C C3 0.7003(4) 0.4924(3) 0.3492(3) 0.0193(9) Uani d . 1 . .
H H3 0.7397 0.4564 0.3933 0.023 Uiso calc R 1 . .
C C4 0.7212(4) 0.4818(3) 0.2659(2) 0.0190(9) Uani d . 1 . .
H H4 0.7754 0.4389 0.2544 0.023 Uiso calc R 1 . .
C C5 0.6649(3) 0.5326(3) 0.1994(2) 0.0157(8) Uani d . 1 . .
H H5 0.6806 0.5257 0.143 0.019 Uiso calc R 1 . .
C C6 0.5851(3) 0.5935(3) 0.2178(2) 0.0146(8) Uani d . 1 . .
C C7 0.4469(4) 0.6947(3) 0.3817(2) 0.0154(8) Uani d . 1 . .
C C8 0.5348(4) 0.7463(3) 0.4481(2) 0.0219(9) Uani d . 1 . .
H H8 0.6151 0.7659 0.44 0.026 Uiso calc R 1 . .
C C9 0.5048(4) 0.7690(3) 0.5262(3) 0.0289(11) Uani d . 1 . .
H H9 0.5646 0.8044 0.5718 0.035 Uiso calc R 1 . .
C C10 0.3871(5) 0.7402(3) 0.5382(3) 0.0303(11) Uani d . 1 . .
H H10 0.3666 0.756 0.5918 0.036 Uiso calc R 1 . .
C C11 0.3010(4) 0.6890(3) 0.4724(3) 0.0299(11) Uani d . 1 . .
H H11 0.2206 0.6699 0.4806 0.036 Uiso calc R 1 . .
C C12 0.3297(4) 0.6647(3) 0.3942(2) 0.0179(8) Uani d . 1 . .
H H12 0.2702 0.628 0.3495 0.021 Uiso calc R 1 . .
C C13 0.5052(3) 0.6514(3) 0.0729(2) 0.0140(8) Uani d . 1 . .
H H13A 0.5012 0.5885 0.0448 0.017 Uiso calc R 1 . .
H H13B 0.5775 0.6904 0.0624 0.017 Uiso calc R 1 . .
C C20 0.3745(3) 0.7578(3) -0.0646(2) 0.0147(8) Uani d . 1 . .
C C21 0.3292(4) 0.8422(3) -0.0802(2) 0.0183(9) Uani d . 1 . .
H H21 0.2927 0.8718 -0.039 0.022 Uiso calc R 1 . .
C C22 0.3374(4) 0.8830(3) -0.1564(3) 0.0225(9) Uani d . 1 . .
H H22 0.306 0.9405 -0.1675 0.027 Uiso calc R 1 . .
C C23 0.3915(4) 0.8399(3) -0.2162(2) 0.0215(9) Uani d . 1 . .
H H23 0.3975 0.8683 -0.2679 0.026 Uiso calc R 1 . .
C C24 0.4368(4) 0.7560(3) -0.2009(2) 0.0236(9) Uani d . 1 . .
H H24 0.4733 0.7267 -0.2422 0.028 Uiso calc R 1 . .
C C25 0.4288(4) 0.7147(3) -0.1255(2) 0.0184(8) Uani d . 1 . .
H H25 0.4601 0.6571 -0.1149 0.022 Uiso calc R 1 . .
C C26 0.2481(3) 0.6003(3) -0.0084(2) 0.0155(8) Uani d . 1 . .
C C27 0.2571(4) 0.5193(3) 0.0339(2) 0.0198(9) Uani d . 1 . .
H H27 0.3232 0.5163 0.0833 0.024 Uiso calc R 1 . .
C C28 0.1699(4) 0.4431(3) 0.0042(3) 0.0241(10) Uani d . 1 . .
H H28 0.1767 0.3879 0.0333 0.029 Uiso calc R 1 . .
C C29 0.0730(4) 0.4469(3) -0.0675(3) 0.0259(10) Uani d . 1 . .
H H29 0.0129 0.3946 -0.0872 0.031 Uiso calc R 1 . .
C C30 0.0640(4) 0.5268(3) -0.1100(3) 0.0233(10) Uani d . 1 . .
H H30 -0.0023 0.5293 -0.1594 0.028 Uiso calc R 1 . .
C C31 0.1509(3) 0.6034(3) -0.0814(2) 0.0173(8) Uani d . 1 . .
H H31 0.1446 0.6581 -0.1114 0.021 Uiso calc R 1 . .
C C32 0.6634(3) 0.9341(3) 0.2916(2) 0.0136(8) Uani d . 1 . .
C C33 0.7853(3) 0.9748(3) 0.3132(2) 0.0157(8) Uani d . 1 . .
H H33 0.8402 0.9639 0.2768 0.019 Uiso calc R 1 . .
C C34 0.8255(4) 1.0325(3) 0.3899(2) 0.0190(9) Uani d . 1 . .
H H34 0.9091 1.0602 0.4065 0.023 Uiso calc R 1 . .
C C35 0.7440(4) 1.0498(3) 0.4424(2) 0.0208(9) Uani d . 1 . .
H H35 0.7727 1.0902 0.4938 0.025 Uiso calc R 1 . .
C C36 0.6220(4) 1.0093(3) 0.4210(2) 0.0160(8) Uani d . 1 . .
H H36 0.5672 1.0212 0.4573 0.019 Uiso calc R 1 . .
C C37 0.5814(3) 0.9509(3) 0.3455(2) 0.0149(8) Uani d . 1 . .
C C38 0.6563(3) 0.8552(3) 0.1499(2) 0.0151(8) Uani d . 1 . .
C C39 0.7530(3) 0.8005(3) 0.1639(2) 0.0153(8) Uani d . 1 . .
H H39 0.7784 0.7761 0.2187 0.018 Uiso calc R 1 . .
C C40 0.8118(4) 0.7814(3) 0.0988(3) 0.0229(9) Uani d . 1 . .
H H40 0.8791 0.745 0.1092 0.027 Uiso calc R 1 . .
C C41 0.7735(4) 0.8149(3) 0.0180(3) 0.0250(10) Uani d . 1 . .
H H41 0.8146 0.8014 -0.0269 0.03 Uiso calc R 1 . .
C C42 0.6758(4) 0.8679(3) 0.0023(3) 0.0230(9) Uani d . 1 . .
H H42 0.6492 0.8901 -0.0534 0.028 Uiso calc R 1 . .
C C43 0.6165(4) 0.8885(3) 0.0680(2) 0.0174(8) Uani d . 1 . .
H H43 0.5493 0.925 0.0575 0.021 Uiso calc R 1 . .
C C44 0.3595(3) 0.9011(3) 0.3448(2) 0.0145(8) Uani d . 1 . .
H H44A 0.3502 0.9634 0.3687 0.017 Uiso calc R 1 . .
H H44B 0.3648 0.8578 0.3912 0.017 Uiso calc R 1 . .
C C45 0.1740(4) 0.9683(3) 0.2150(2) 0.0167(8) Uani d . 1 . .
C C46 0.2541(4) 1.0505(3) 0.2268(3) 0.0220(9) Uani d . 1 . .
H H46 0.3399 1.0502 0.2524 0.026 Uiso calc R 1 . .
C C47 0.2093(5) 1.1327(3) 0.2014(3) 0.0333(11) Uani d . 1 . .
H H47 0.2641 1.1885 0.211 0.04 Uiso calc R 1 . .
C C48 0.0844(5) 1.1334(4) 0.1621(3) 0.0348(12) Uani d . 1 . .
H H48 0.0532 1.1896 0.1454 0.042 Uiso calc R 1 . .
C C49 0.0061(4) 1.0517(4) 0.1474(3) 0.0335(12) Uani d . 1 . .
H H49 -0.0786 1.0518 0.1187 0.04 Uiso calc R 1 . .
C C50 0.0492(4) 0.9693(3) 0.1738(3) 0.0232(9) Uani d . 1 . .
H H50 -0.0061 0.9137 0.1638 0.028 Uiso calc R 1 . .
C C51 0.1079(3) 0.8027(3) 0.2922(2) 0.0151(8) Uani d . 1 . .
C C52 0.0547(3) 0.8478(3) 0.3520(2) 0.0168(8) Uani d . 1 . .
H H52 0.0788 0.9118 0.3683 0.02 Uiso calc R 1 . .
C C53 -0.0333(4) 0.8000(3) 0.3880(2) 0.0207(9) Uani d . 1 . .
H H53 -0.0676 0.831 0.4297 0.025 Uiso calc R 1 . .
C C54 -0.0711(4) 0.7067(3) 0.3630(3) 0.0232(9) Uani d . 1 . .
H H54 -0.1312 0.6739 0.3877 0.028 Uiso calc R 1 . .
C C55 -0.0211(4) 0.6615(3) 0.3021(3) 0.0233(9) Uani d . 1 . .
H H55 -0.048 0.5981 0.2842 0.028 Uiso calc R 1 . .
C C56 0.0684(4) 0.7090(3) 0.2674(2) 0.0178(8) Uani d . 1 . .
H H56 0.1031 0.6776 0.2263 0.021 Uiso calc R 1 . .
C C100 -0.0764(6) 0.2980(5) 0.3565(5) 0.073(2) Uani d . 1 . .
H H10A -0.0574 0.2936 0.2991 0.109 Uiso calc R 1 . .
H H10B -0.1647 0.3048 0.3499 0.109 Uiso calc R 1 . .
H H10C -0.0574 0.2418 0.3856 0.109 Uiso calc R 1 . .
C C101 0.0005(6) 0.3802(5) 0.4101(4) 0.0600(19) Uani d . 1 . .
H H10D -0.0111 0.3793 0.4702 0.072 Uiso calc R 1 . .
H H10E -0.0304 0.437 0.3862 0.072 Uiso calc R 1 . .
C C102 0.1378(5) 0.3850(6) 0.4134(4) 0.069(2) Uani d . 1 . .
H H10F 0.1819 0.4375 0.4547 0.082 Uiso calc R 1 . .
H H10G 0.1684 0.3277 0.4364 0.082 Uiso calc R 1 . .
C C103 0.1699(4) 0.3963(4) 0.3275(3) 0.0359(12) Uani d . 1 . .
H H10H 0.1397 0.4537 0.3046 0.043 Uiso calc R 1 . .
H H10I 0.1256 0.3439 0.286 0.043 Uiso calc R 1 . .
C C104 0.3087(5) 0.4006(4) 0.3312(3) 0.0427(13) Uani d . 1 . .
H H10J 0.3545 0.4499 0.3757 0.051 Uiso calc R 1 . .
H H10K 0.3382 0.3411 0.3488 0.051 Uiso calc R 1 . .
C C105 0.3354(5) 0.4197(4) 0.2449(3) 0.0436(13) Uani d . 1 . .
H H10L 0.2897 0.3711 0.2008 0.065 Uiso calc R 1 . .
H H10M 0.4247 0.4206 0.2489 0.065 Uiso calc R 1 . .
H H10N 0.3093 0.4797 0.2285 0.065 Uiso calc R 1 . .
Cl Cl1 0.11139(8) 0.78682(7) 0.05086(6) 0.0198(2) Uani d . 1 . .
Ir Ir1 0.309125(13) 0.781008(11) 0.148112(9) 0.01149(5) Uani d . 1 . .
P P1 0.36045(9) 0.70226(7) 0.03310(6) 0.0129(2) Uani d . 1 . .
P P2 0.23130(9) 0.86018(7) 0.25014(6) 0.0137(2) Uani d . 1 . .
B B1 0.4385(4) 0.7007(3) 0.2135(3) 0.0131(9) Uani d . 1 . .
B B2 0.4691(4) 0.8539(3) 0.2246(3) 0.0138(9) Uani d . 1 . .
N N1 0.5115(3) 0.6489(2) 0.16525(18) 0.0121(6) Uani d . 1 . .
N N2 0.4781(3) 0.6699(2) 0.30136(19) 0.0143(7) Uani d . 1 . .
N N3 0.5964(3) 0.8784(2) 0.21766(19) 0.0143(7) Uani d . 1 . .
N N4 0.4667(3) 0.9029(2) 0.30702(19) 0.0132(7) Uani d . 1 . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.0122(18) 0.013(2) 0.0142(17) 0.0013(15) 0.0027(14) 0.0001(15)
C2 0.017(2) 0.021(2) 0.0146(18) 0.0023(17) 0.0048(15) 0.0028(16)
C3 0.015(2) 0.022(2) 0.0213(19) 0.0040(17) 0.0020(15) 0.0071(17)
C4 0.016(2) 0.018(2) 0.024(2) 0.0088(17) 0.0053(16) 0.0054(17)
C5 0.018(2) 0.018(2) 0.0116(17) 0.0020(16) 0.0052(15) -0.0024(16)
C6 0.0112(18) 0.019(2) 0.0116(17) -0.0007(16) 0.0000(14) 0.0004(15)
C7 0.023(2) 0.016(2) 0.0096(16) 0.0086(17) 0.0046(15) 0.0043(15)
C8 0.025(2) 0.024(2) 0.0172(19) 0.0097(19) 0.0031(16) 0.0023(17)
C9 0.042(3) 0.030(3) 0.0137(19) 0.018(2) -0.0013(18) -0.0005(18)
C10 0.047(3) 0.035(3) 0.017(2) 0.021(2) 0.016(2) 0.011(2)
C11 0.033(3) 0.035(3) 0.030(2) 0.013(2) 0.020(2) 0.012(2)
C12 0.019(2) 0.020(2) 0.0188(19) 0.0076(17) 0.0075(16) 0.0075(17)
C13 0.0109(18) 0.017(2) 0.0141(17) 0.0014(15) 0.0038(14) -0.0008(15)
C20 0.0139(19) 0.017(2) 0.0117(17) 0.0014(16) 0.0006(14) 0.0008(15)
C21 0.018(2) 0.020(2) 0.0163(18) 0.0048(17) 0.0030(15) -0.0010(17)
C22 0.029(2) 0.017(2) 0.021(2) 0.0041(19) 0.0020(17) 0.0041(17)
C23 0.031(2) 0.021(2) 0.0118(18) 0.0000(19) 0.0038(16) 0.0046(17)
C24 0.032(2) 0.024(2) 0.0165(19) 0.002(2) 0.0126(17) -0.0009(18)
C25 0.020(2) 0.019(2) 0.0183(19) 0.0053(17) 0.0071(16) 0.0004(17)
C26 0.0127(19) 0.020(2) 0.0141(17) 0.0012(16) 0.0051(14) -0.0022(16)
C27 0.021(2) 0.021(2) 0.0164(18) -0.0012(18) 0.0058(16) 0.0008(17)
C28 0.029(2) 0.021(2) 0.023(2) -0.0019(19) 0.0102(18) -0.0002(18)
C29 0.021(2) 0.028(3) 0.026(2) -0.0072(19) 0.0073(17) -0.009(2)
C30 0.014(2) 0.034(3) 0.019(2) 0.0015(18) 0.0024(16) -0.0085(19)
C31 0.016(2) 0.021(2) 0.0164(18) 0.0047(17) 0.0068(15) 0.0003(17)
C32 0.0161(19) 0.013(2) 0.0116(17) 0.0030(16) 0.0025(14) 0.0026(15)
C33 0.0138(19) 0.019(2) 0.0142(17) 0.0001(16) 0.0038(14) 0.0024(16)
C34 0.014(2) 0.020(2) 0.0213(19) -0.0005(17) 0.0017(15) 0.0010(17)
C35 0.025(2) 0.019(2) 0.0157(18) 0.0000(18) 0.0019(16) -0.0039(17)
C36 0.019(2) 0.018(2) 0.0118(17) 0.0014(17) 0.0053(15) 0.0012(16)
C37 0.0143(19) 0.016(2) 0.0160(18) 0.0011(16) 0.0048(15) 0.0061(16)
C38 0.0122(19) 0.021(2) 0.0120(17) -0.0031(16) 0.0047(14) -0.0022(16)
C39 0.0130(19) 0.019(2) 0.0141(17) 0.0043(16) 0.0028(14) 0.0030(16)
C40 0.011(2) 0.028(3) 0.029(2) 0.0004(17) 0.0051(16) -0.0076(19)
C41 0.016(2) 0.036(3) 0.024(2) -0.0031(19) 0.0122(17) -0.0075(19)
C42 0.025(2) 0.028(3) 0.0159(19) -0.0042(19) 0.0079(17) 0.0015(18)
C43 0.016(2) 0.018(2) 0.0176(18) -0.0006(16) 0.0044(15) -0.0020(16)
C44 0.0123(19) 0.017(2) 0.0141(17) 0.0048(16) 0.0028(14) -0.0032(16)
C45 0.018(2) 0.019(2) 0.0163(18) 0.0057(17) 0.0092(15) 0.0014(16)
C46 0.021(2) 0.024(2) 0.022(2) 0.0044(18) 0.0074(17) 0.0047(18)
C47 0.040(3) 0.023(3) 0.043(3) 0.007(2) 0.017(2) 0.015(2)
C48 0.043(3) 0.032(3) 0.042(3) 0.022(2) 0.022(2) 0.025(2)
C49 0.024(2) 0.047(3) 0.038(3) 0.018(2) 0.014(2) 0.020(2)
C50 0.019(2) 0.031(3) 0.024(2) 0.0068(19) 0.0101(17) 0.0075(19)
C51 0.0078(18) 0.022(2) 0.0138(17) -0.0003(16) 0.0005(14) 0.0024(16)
C52 0.015(2) 0.020(2) 0.0149(18) 0.0039(17) 0.0024(15) -0.0001(16)
C53 0.015(2) 0.035(3) 0.0149(18) 0.0061(18) 0.0064(15) 0.0036(18)
C54 0.016(2) 0.034(3) 0.020(2) -0.0001(18) 0.0051(16) 0.0118(19)
C55 0.021(2) 0.021(2) 0.026(2) -0.0002(18) 0.0029(17) 0.0046(18)
C56 0.016(2) 0.020(2) 0.0169(18) 0.0015(17) 0.0033(15) -0.0004(17)
C100 0.054(4) 0.068(5) 0.110(6) 0.022(4) 0.031(4) 0.046(5)
C101 0.052(4) 0.101(6) 0.039(3) 0.027(4) 0.021(3) 0.032(3)
C102 0.037(3) 0.124(7) 0.043(3) 0.018(4) 0.001(3) 0.008(4)
C103 0.031(3) 0.038(3) 0.036(3) 0.003(2) 0.000(2) 0.006(2)
C104 0.035(3) 0.047(3) 0.047(3) 0.008(3) 0.010(2) 0.007(3)
C105 0.046(3) 0.037(3) 0.045(3) 0.000(3) 0.008(2) 0.005(3)
Cl1 0.0113(4) 0.0314(6) 0.0158(4) 0.0070(4) 0.0006(3) -0.0020(4)
Ir1 0.00952(7) 0.01487(8) 0.01026(7) 0.00184(5) 0.00290(5) -0.00077(5)
P1 0.0127(5) 0.0151(5) 0.0105(4) 0.0022(4) 0.0024(4) -0.0006(4)
P2 0.0108(5) 0.0179(6) 0.0126(4) 0.0020(4) 0.0035(4) -0.0009(4)
B1 0.012(2) 0.015(2) 0.0119(19) 0.0011(17) 0.0017(16) -0.0002(17)
B2 0.012(2) 0.013(2) 0.018(2) 0.0021(17) 0.0046(16) 0.0035(18)
N1 0.0121(16) 0.0149(17) 0.0092(14) 0.0039(13) 0.0017(12) -0.0012(13)
N2 0.0143(16) 0.0182(18) 0.0114(14) 0.0055(14) 0.0039(12) 0.0002(13)
N3 0.0119(16) 0.0186(18) 0.0120(14) 0.0006(13) 0.0032(12) -0.0016(13)
N4 0.0093(15) 0.0176(18) 0.0130(14) 0.0016(13) 0.0035(12) -0.0011(13)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.392(5) ?
C1 C6 . 1.400(5) ?
C1 N2 . 1.405(5) ?
C2 C3 . 1.399(6) ?
C2 H2 . 0.95 ?
C3 C4 . 1.393(5) ?
C3 H3 . 0.95 ?
C4 C5 . 1.389(5) ?
C4 H4 . 0.95 ?
C5 C6 . 1.382(5) ?
C5 H5 . 0.95 ?
C6 N1 . 1.383(5) ?
C7 C8 . 1.388(6) ?
C7 C12 . 1.395(5) ?
C7 N2 . 1.431(5) ?
C8 C9 . 1.385(6) ?
C8 H8 . 0.95 ?
C9 C10 . 1.392(7) ?
C9 H9 . 0.95 ?
C10 C11 . 1.371(7) ?
C10 H10 . 0.95 ?
C11 C12 . 1.385(6) ?
C11 H11 . 0.95 ?
C12 H12 . 0.95 ?
C13 N1 . 1.451(4) ?
C13 P1 . 1.837(4) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C20 C21 . 1.389(6) ?
C20 C25 . 1.402(5) ?
C20 P1 . 1.815(4) ?
C21 C22 . 1.392(5) ?
C21 H21 . 0.95 ?
C22 C23 . 1.387(6) ?
C22 H22 . 0.95 ?
C23 C24 . 1.383(6) ?
C23 H23 . 0.95 ?
C24 C25 . 1.383(5) ?
C24 H24 . 0.95 ?
C25 H25 . 0.95 ?
C26 C27 . 1.390(6) ?
C26 C31 . 1.399(5) ?
C26 P1 . 1.832(4) ?
C27 C28 . 1.385(6) ?
C27 H27 . 0.95 ?
C28 C29 . 1.385(6) ?
C28 H28 . 0.95 ?
C29 C30 . 1.379(6) ?
C29 H29 . 0.95 ?
C30 C31 . 1.387(6) ?
C30 H30 . 0.95 ?
C31 H31 . 0.95 ?
C32 C33 . 1.385(5) ?
C32 N3 . 1.402(5) ?
C32 C37 . 1.414(5) ?
C33 C34 . 1.395(5) ?
C33 H33 . 0.95 ?
C34 C35 . 1.395(6) ?
C34 H34 . 0.95 ?
C35 C36 . 1.384(5) ?
C35 H35 . 0.95 ?
C36 C37 . 1.387(5) ?
C36 H36 . 0.95 ?
C37 N4 . 1.383(5) ?
C38 C39 . 1.388(5) ?
C38 C43 . 1.402(5) ?
C38 N3 . 1.429(5) ?
C39 C40 . 1.372(5) ?
C39 H39 . 0.95 ?
C40 C41 . 1.386(6) ?
C40 H40 . 0.95 ?
C41 C42 . 1.382(6) ?
C41 H41 . 0.95 ?
C42 C43 . 1.388(5) ?
C42 H42 . 0.95 ?
C43 H43 . 0.95 ?
C44 N4 . 1.450(4) ?
C44 P2 . 1.843(4) ?
C44 H44A . 0.99 ?
C44 H44B . 0.99 ?
C45 C50 . 1.396(6) ?
C45 C46 . 1.398(6) ?
C45 P2 . 1.827(4) ?
C46 C47 . 1.389(6) ?
C46 H46 . 0.95 ?
C47 C48 . 1.390(7) ?
C47 H47 . 0.95 ?
C48 C49 . 1.380(7) ?
C48 H48 . 0.95 ?
C49 C50 . 1.389(6) ?
C49 H49 . 0.95 ?
C50 H50 . 0.95 ?
C51 C52 . 1.396(5) ?
C51 C56 . 1.398(6) ?
C51 P2 . 1.811(4) ?
C52 C53 . 1.390(5) ?
C52 H52 . 0.95 ?
C53 C54 . 1.392(6) ?
C53 H53 . 0.95 ?
C54 C55 . 1.387(6) ?
C54 H54 . 0.95 ?
C55 C56 . 1.389(6) ?
C55 H55 . 0.95 ?
C56 H56 . 0.95 ?
C100 C101 . 1.499(10) ?
C100 H10A . 0.98 ?
C100 H10B . 0.98 ?
C100 H10C . 0.98 ?
C101 C102 . 1.511(8) ?
C101 H10D . 0.99 ?
C101 H10E . 0.99 ?
C102 C103 . 1.498(7) ?
C102 H10F . 0.99 ?
C102 H10G . 0.99 ?
C103 C104 . 1.528(7) ?
C103 H10H . 0.99 ?
C103 H10I . 0.99 ?
C104 C105 . 1.499(7) ?
C104 H10J . 0.99 ?
C104 H10K . 0.99 ?
C105 H10L . 0.98 ?
C105 H10M . 0.98 ?
C105 H10N . 0.98 ?
Cl1 Ir1 . 2.3949(9) ?
Ir1 B2 . 2.067(4) ?
Ir1 B1 . 2.076(4) ?
Ir1 P2 . 2.3086(10) ?
Ir1 P1 . 2.3111(10) ?
B1 N1 . 1.469(5) ?
B1 N2 . 1.470(5) ?
B2 N3 . 1.457(5) ?
B2 N4 . 1.459(5) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 120.7(3) ?
C2 C1 N2 . . 129.9(3) ?
C6 C1 N2 . . 109.3(3) ?
C1 C2 C3 . . 118.0(3) ?
C1 C2 H2 . . 121.0 ?
C3 C2 H2 . . 121.0 ?
C4 C3 C2 . . 120.5(4) ?
C4 C3 H3 . . 119.8 ?
C2 C3 H3 . . 119.8 ?
C5 C4 C3 . . 121.6(4) ?
C5 C4 H4 . . 119.2 ?
C3 C4 H4 . . 119.2 ?
C6 C5 C4 . . 117.8(3) ?
C6 C5 H5 . . 121.1 ?
C4 C5 H5 . . 121.1 ?
C5 C6 N1 . . 131.3(3) ?
C5 C6 C1 . . 121.3(3) ?
N1 C6 C1 . . 107.4(3) ?
C8 C7 C12 . . 120.1(4) ?
C8 C7 N2 . . 119.8(3) ?
C12 C7 N2 . . 120.0(3) ?
C9 C8 C7 . . 119.7(4) ?
C9 C8 H8 . . 120.2 ?
C7 C8 H8 . . 120.2 ?
C8 C9 C10 . . 120.2(4) ?
C8 C9 H9 . . 119.9 ?
C10 C9 H9 . . 119.9 ?
C11 C10 C9 . . 119.8(4) ?
C11 C10 H10 . . 120.1 ?
C9 C10 H10 . . 120.1 ?
C10 C11 C12 . . 120.8(4) ?
C10 C11 H11 . . 119.6 ?
C12 C11 H11 . . 119.6 ?
C11 C12 C7 . . 119.4(4) ?
C11 C12 H12 . . 120.3 ?
C7 C12 H12 . . 120.3 ?
N1 C13 P1 . . 102.7(2) ?
N1 C13 H13A . . 111.2 ?
P1 C13 H13A . . 111.2 ?
N1 C13 H13B . . 111.2 ?
P1 C13 H13B . . 111.2 ?
H13A C13 H13B . . 109.1 ?
C21 C20 C25 . . 119.8(3) ?
C21 C20 P1 . . 120.1(3) ?
C25 C20 P1 . . 120.0(3) ?
C20 C21 C22 . . 119.7(4) ?
C20 C21 H21 . . 120.1 ?
C22 C21 H21 . . 120.1 ?
C23 C22 C21 . . 120.1(4) ?
C23 C22 H22 . . 120.0 ?
C21 C22 H22 . . 120.0 ?
C24 C23 C22 . . 120.4(4) ?
C24 C23 H23 . . 119.8 ?
C22 C23 H23 . . 119.8 ?
C25 C24 C23 . . 120.0(4) ?
C25 C24 H24 . . 120.0 ?
C23 C24 H24 . . 120.0 ?
C24 C25 C20 . . 120.0(4) ?
C24 C25 H25 . . 120.0 ?
C20 C25 H25 . . 120.0 ?
C27 C26 C31 . . 119.3(4) ?
C27 C26 P1 . . 120.1(3) ?
C31 C26 P1 . . 120.6(3) ?
C28 C27 C26 . . 120.1(4) ?
C28 C27 H27 . . 119.9 ?
C26 C27 H27 . . 119.9 ?
C27 C28 C29 . . 120.4(4) ?
C27 C28 H28 . . 119.8 ?
C29 C28 H28 . . 119.8 ?
C30 C29 C28 . . 119.7(4) ?
C30 C29 H29 . . 120.1 ?
C28 C29 H29 . . 120.1 ?
C29 C30 C31 . . 120.5(4) ?
C29 C30 H30 . . 119.8 ?
C31 C30 H30 . . 119.8 ?
C30 C31 C26 . . 119.9(4) ?
C30 C31 H31 . . 120.0 ?
C26 C31 H31 . . 120.0 ?
C33 C32 N3 . . 130.8(3) ?
C33 C32 C37 . . 120.9(3) ?
N3 C32 C37 . . 108.2(3) ?
C32 C33 C34 . . 118.3(3) ?
C32 C33 H33 . . 120.9 ?
C34 C33 H33 . . 120.9 ?
C35 C34 C33 . . 120.7(4) ?
C35 C34 H34 . . 119.7 ?
C33 C34 H34 . . 119.7 ?
C36 C35 C34 . . 121.2(4) ?
C36 C35 H35 . . 119.4 ?
C34 C35 H35 . . 119.4 ?
C35 C36 C37 . . 118.6(4) ?
C35 C36 H36 . . 120.7 ?
C37 C36 H36 . . 120.7 ?
N4 C37 C36 . . 131.7(3) ?
N4 C37 C32 . . 108.0(3) ?
C36 C37 C32 . . 120.3(4) ?
C39 C38 C43 . . 119.7(3) ?
C39 C38 N3 . . 121.1(3) ?
C43 C38 N3 . . 119.2(3) ?
C40 C39 C38 . . 120.3(4) ?
C40 C39 H39 . . 119.9 ?
C38 C39 H39 . . 119.9 ?
C39 C40 C41 . . 120.2(4) ?
C39 C40 H40 . . 119.9 ?
C41 C40 H40 . . 119.9 ?
C42 C41 C40 . . 120.3(4) ?
C42 C41 H41 . . 119.9 ?
C40 C41 H41 . . 119.9 ?
C41 C42 C43 . . 120.0(4) ?
C41 C42 H42 . . 120.0 ?
C43 C42 H42 . . 120.0 ?
C42 C43 C38 . . 119.5(4) ?
C42 C43 H43 . . 120.2 ?
C38 C43 H43 . . 120.2 ?
N4 C44 P2 . . 102.0(2) ?
N4 C44 H44A . . 111.4 ?
P2 C44 H44A . . 111.4 ?
N4 C44 H44B . . 111.4 ?
P2 C44 H44B . . 111.4 ?
H44A C44 H44B . . 109.2 ?
C50 C45 C46 . . 118.9(4) ?
C50 C45 P2 . . 120.1(3) ?
C46 C45 P2 . . 121.0(3) ?
C47 C46 C45 . . 120.6(4) ?
C47 C46 H46 . . 119.7 ?
C45 C46 H46 . . 119.7 ?
C46 C47 C48 . . 120.0(5) ?
C46 C47 H47 . . 120.0 ?
C48 C47 H47 . . 120.0 ?
C49 C48 C47 . . 119.5(4) ?
C49 C48 H48 . . 120.3 ?
C47 C48 H48 . . 120.3 ?
C48 C49 C50 . . 121.1(4) ?
C48 C49 H49 . . 119.5 ?
C50 C49 H49 . . 119.5 ?
C49 C50 C45 . . 119.9(4) ?
C49 C50 H50 . . 120.1 ?
C45 C50 H50 . . 120.1 ?
C52 C51 C56 . . 118.7(4) ?
C52 C51 P2 . . 122.0(3) ?
C56 C51 P2 . . 119.3(3) ?
C53 C52 C51 . . 120.6(4) ?
C53 C52 H52 . . 119.7 ?
C51 C52 H52 . . 119.7 ?
C52 C53 C54 . . 120.0(4) ?
C52 C53 H53 . . 120.0 ?
C54 C53 H53 . . 120.0 ?
C55 C54 C53 . . 120.0(4) ?
C55 C54 H54 . . 120.0 ?
C53 C54 H54 . . 120.0 ?
C54 C55 C56 . . 119.9(4) ?
C54 C55 H55 . . 120.0 ?
C56 C55 H55 . . 120.0 ?
C55 C56 C51 . . 120.8(4) ?
C55 C56 H56 . . 119.6 ?
C51 C56 H56 . . 119.6 ?
C101 C100 H10A . . 109.5 ?
C101 C100 H10B . . 109.5 ?
H10A C100 H10B . . 109.5 ?
C101 C100 H10C . . 109.5 ?
H10A C100 H10C . . 109.5 ?
H10B C100 H10C . . 109.5 ?
C100 C101 C102 . . 114.4(6) ?
C100 C101 H10D . . 108.7 ?
C102 C101 H10D . . 108.7 ?
C100 C101 H10E . . 108.7 ?
C102 C101 H10E . . 108.7 ?
H10D C101 H10E . . 107.6 ?
C103 C102 C101 . . 114.3(5) ?
C103 C102 H10F . . 108.7 ?
C101 C102 H10F . . 108.7 ?
C103 C102 H10G . . 108.7 ?
C101 C102 H10G . . 108.7 ?
H10F C102 H10G . . 107.6 ?
C102 C103 C104 . . 114.0(4) ?
C102 C103 H10H . . 108.7 ?
C104 C103 H10H . . 108.7 ?
C102 C103 H10I . . 108.7 ?
C104 C103 H10I . . 108.7 ?
H10H C103 H10I . . 107.6 ?
C105 C104 C103 . . 111.3(4) ?
C105 C104 H10J . . 109.4 ?
C103 C104 H10J . . 109.4 ?
C105 C104 H10K . . 109.4 ?
C103 C104 H10K . . 109.4 ?
H10J C104 H10K . . 108.0 ?
C104 C105 H10L . . 109.5 ?
C104 C105 H10M . . 109.5 ?
H10L C105 H10M . . 109.5 ?
C104 C105 H10N . . 109.5 ?
H10L C105 H10N . . 109.5 ?
H10M C105 H10N . . 109.5 ?
B2 Ir1 B1 . . 64.73(17) ?
B2 Ir1 P2 . . 78.59(12) ?
B1 Ir1 P2 . . 108.03(12) ?
B2 Ir1 P1 . . 108.38(12) ?
B1 Ir1 P1 . . 78.87(12) ?
P2 Ir1 P1 . . 172.06(3) ?
B2 Ir1 Cl1 . . 147.28(13) ?
B1 Ir1 Cl1 . . 147.99(12) ?
P2 Ir1 Cl1 . . 86.11(3) ?
P1 Ir1 Cl1 . . 85.95(3) ?
C20 P1 C26 . . 103.47(17) ?
C20 P1 C13 . . 107.24(17) ?
C26 P1 C13 . . 102.61(18) ?
C20 P1 Ir1 . . 121.58(13) ?
C26 P1 Ir1 . . 110.88(12) ?
C13 P1 Ir1 . . 109.34(12) ?
C51 P2 C45 . . 104.23(18) ?
C51 P2 C44 . . 106.74(17) ?
C45 P2 C44 . . 102.07(18) ?
C51 P2 Ir1 . . 119.40(13) ?
C45 P2 Ir1 . . 113.87(12) ?
C44 P2 Ir1 . . 108.97(12) ?
N1 B1 N2 . . 101.7(3) ?
N1 B1 Ir1 . . 119.9(3) ?
N2 B1 Ir1 . . 138.2(3) ?
N3 B2 N4 . . 102.8(3) ?
N3 B2 Ir1 . . 136.7(3) ?
N4 B2 Ir1 . . 120.4(3) ?
C6 N1 C13 . . 123.0(3) ?
C6 N1 B1 . . 111.9(3) ?
C13 N1 B1 . . 125.1(3) ?
C1 N2 C7 . . 118.2(3) ?
C1 N2 B1 . . 109.7(3) ?
C7 N2 B1 . . 132.0(3) ?
C32 N3 C38 . . 119.6(3) ?
C32 N3 B2 . . 110.0(3) ?
C38 N3 B2 . . 130.4(3) ?
C37 N4 C44 . . 124.0(3) ?
C37 N4 B2 . . 111.0(3) ?
C44 N4 B2 . . 125.0(3) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . 0.1(6) ?
N2 C1 C2 C3 . . . . 176.8(4) ?
C1 C2 C3 C4 . . . . 0.8(6) ?
C2 C3 C4 C5 . . . . -0.4(6) ?
C3 C4 C5 C6 . . . . -1.0(6) ?
C4 C5 C6 N1 . . . . -176.1(4) ?
C4 C5 C6 C1 . . . . 2.0(6) ?
C2 C1 C6 C5 . . . . -1.6(6) ?
N2 C1 C6 C5 . . . . -178.9(3) ?
C2 C1 C6 N1 . . . . 176.9(3) ?
N2 C1 C6 N1 . . . . -0.4(4) ?
C12 C7 C8 C9 . . . . -1.0(6) ?
N2 C7 C8 C9 . . . . -179.1(4) ?
C7 C8 C9 C10 . . . . 0.1(6) ?
C8 C9 C10 C11 . . . . 0.2(7) ?
C9 C10 C11 C12 . . . . 0.5(7) ?
C10 C11 C12 C7 . . . . -1.5(6) ?
C8 C7 C12 C11 . . . . 1.7(6) ?
N2 C7 C12 C11 . . . . 179.8(4) ?
C25 C20 C21 C22 . . . . 0.3(6) ?
P1 C20 C21 C22 . . . . -178.3(3) ?
C20 C21 C22 C23 . . . . -0.4(6) ?
C21 C22 C23 C24 . . . . 0.5(6) ?
C22 C23 C24 C25 . . . . -0.3(6) ?
C23 C24 C25 C20 . . . . 0.2(6) ?
C21 C20 C25 C24 . . . . -0.1(6) ?
P1 C20 C25 C24 . . . . 178.4(3) ?
C31 C26 C27 C28 . . . . -0.6(6) ?
P1 C26 C27 C28 . . . . 178.0(3) ?
C26 C27 C28 C29 . . . . -0.2(6) ?
C27 C28 C29 C30 . . . . 0.7(6) ?
C28 C29 C30 C31 . . . . -0.2(6) ?
C29 C30 C31 C26 . . . . -0.6(6) ?
C27 C26 C31 C30 . . . . 1.0(6) ?
P1 C26 C31 C30 . . . . -177.6(3) ?
N3 C32 C33 C34 . . . . 175.9(4) ?
C37 C32 C33 C34 . . . . 0.5(6) ?
C32 C33 C34 C35 . . . . -1.2(6) ?
C33 C34 C35 C36 . . . . 1.2(6) ?
C34 C35 C36 C37 . . . . -0.3(6) ?
C35 C36 C37 N4 . . . . -178.5(4) ?
C35 C36 C37 C32 . . . . -0.4(6) ?
C33 C32 C37 N4 . . . . 178.9(3) ?
N3 C32 C37 N4 . . . . 2.6(4) ?
C33 C32 C37 C36 . . . . 0.3(6) ?
N3 C32 C37 C36 . . . . -176.0(3) ?
C43 C38 C39 C40 . . . . 2.1(6) ?
N3 C38 C39 C40 . . . . -178.0(4) ?
C38 C39 C40 C41 . . . . -1.4(6) ?
C39 C40 C41 C42 . . . . 0.0(6) ?
C40 C41 C42 C43 . . . . 0.7(6) ?
C41 C42 C43 C38 . . . . -0.1(6) ?
C39 C38 C43 C42 . . . . -1.3(6) ?
N3 C38 C43 C42 . . . . 178.7(4) ?
C50 C45 C46 C47 . . . . 2.8(6) ?
P2 C45 C46 C47 . . . . -178.7(3) ?
C45 C46 C47 C48 . . . . -1.5(7) ?
C46 C47 C48 C49 . . . . -1.0(7) ?
C47 C48 C49 C50 . . . . 2.1(7) ?
C48 C49 C50 C45 . . . . -0.8(7) ?
C46 C45 C50 C49 . . . . -1.6(6) ?
P2 C45 C50 C49 . . . . 179.9(3) ?
C56 C51 C52 C53 . . . . 1.8(5) ?
P2 C51 C52 C53 . . . . -175.2(3) ?
C51 C52 C53 C54 . . . . -1.4(6) ?
C52 C53 C54 C55 . . . . -0.1(6) ?
C53 C54 C55 C56 . . . . 1.2(6) ?
C54 C55 C56 C51 . . . . -0.8(6) ?
C52 C51 C56 C55 . . . . -0.7(6) ?
P2 C51 C56 C55 . . . . 176.4(3) ?
C100 C101 C102 C103 . . . . 64.1(8) ?
C101 C102 C103 C104 . . . . -179.7(6) ?
C102 C103 C104 C105 . . . . -175.3(5) ?
C21 C20 P1 C26 . . . . 111.4(3) ?
C25 C20 P1 C26 . . . . -67.2(3) ?
C21 C20 P1 C13 . . . . -140.6(3) ?
C25 C20 P1 C13 . . . . 40.8(4) ?
C21 C20 P1 Ir1 . . . . -13.9(4) ?
C25 C20 P1 Ir1 . . . . 167.6(3) ?
C27 C26 P1 C20 . . . . 147.4(3) ?
C31 C26 P1 C20 . . . . -34.0(3) ?
C27 C26 P1 C13 . . . . 36.0(3) ?
C31 C26 P1 C13 . . . . -145.5(3) ?
C27 C26 P1 Ir1 . . . . -80.7(3) ?
C31 C26 P1 Ir1 . . . . 97.9(3) ?
N1 C13 P1 C20 . . . . 154.2(2) ?
N1 C13 P1 C26 . . . . -97.2(3) ?
N1 C13 P1 Ir1 . . . . 20.6(3) ?
B2 Ir1 P1 C20 . . . . -83.47(19) ?
B1 Ir1 P1 C20 . . . . -141.88(19) ?
P2 Ir1 P1 C20 . . . . 67.3(3) ?
Cl1 Ir1 P1 C20 . . . . 66.43(15) ?
B2 Ir1 P1 C26 . . . . 154.71(19) ?
B1 Ir1 P1 C26 . . . . 96.30(18) ?
P2 Ir1 P1 C26 . . . . -54.5(3) ?
Cl1 Ir1 P1 C26 . . . . -55.38(14) ?
B2 Ir1 P1 C13 . . . . 42.29(19) ?
B1 Ir1 P1 C13 . . . . -16.12(18) ?
P2 Ir1 P1 C13 . . . . -167.0(3) ?
Cl1 Ir1 P1 C13 . . . . -167.80(14) ?
C52 C51 P2 C45 . . . . -49.6(3) ?
C56 C51 P2 C45 . . . . 133.4(3) ?
C52 C51 P2 C44 . . . . 57.9(4) ?
C56 C51 P2 C44 . . . . -119.1(3) ?
C52 C51 P2 Ir1 . . . . -178.1(3) ?
C56 C51 P2 Ir1 . . . . 4.9(4) ?
C50 C45 P2 C51 . . . . -39.6(3) ?
C46 C45 P2 C51 . . . . 142.0(3) ?
C50 C45 P2 C44 . . . . -150.6(3) ?
C46 C45 P2 C44 . . . . 31.0(3) ?
C50 C45 P2 Ir1 . . . . 92.2(3) ?
C46 C45 P2 Ir1 . . . . -86.3(3) ?
N4 C44 P2 C51 . . . . 153.1(2) ?
N4 C44 P2 C45 . . . . -97.8(3) ?
N4 C44 P2 Ir1 . . . . 22.9(3) ?
B2 Ir1 P2 C51 . . . . -140.68(18) ?
B1 Ir1 P2 C51 . . . . -82.25(19) ?
P1 Ir1 P2 C51 . . . . 67.5(3) ?
Cl1 Ir1 P2 C51 . . . . 68.40(14) ?
B2 Ir1 P2 C45 . . . . 95.42(19) ?
B1 Ir1 P2 C45 . . . . 153.84(19) ?
P1 Ir1 P2 C45 . . . . -56.4(3) ?
Cl1 Ir1 P2 C45 . . . . -55.51(14) ?
B2 Ir1 P2 C44 . . . . -17.77(18) ?
B1 Ir1 P2 C44 . . . . 40.65(19) ?
P1 Ir1 P2 C44 . . . . -169.5(3) ?
Cl1 Ir1 P2 C44 . . . . -168.70(14) ?
B2 Ir1 B1 N1 . . . . -107.2(3) ?
P2 Ir1 B1 N1 . . . . -174.6(3) ?
P1 Ir1 B1 N1 . . . . 9.5(3) ?
Cl1 Ir1 B1 N1 . . . . 72.7(4) ?
B2 Ir1 B1 N2 . . . . 79.8(4) ?
P2 Ir1 B1 N2 . . . . 12.4(5) ?
P1 Ir1 B1 N2 . . . . -163.6(4) ?
Cl1 Ir1 B1 N2 . . . . -100.4(4) ?
B1 Ir1 B2 N3 . . . . 78.9(4) ?
P2 Ir1 B2 N3 . . . . -164.7(4) ?
P1 Ir1 B2 N3 . . . . 11.3(5) ?
Cl1 Ir1 B2 N3 . . . . -101.0(4) ?
B1 Ir1 B2 N4 . . . . -106.2(3) ?
P2 Ir1 B2 N4 . . . . 10.1(3) ?
P1 Ir1 B2 N4 . . . . -173.8(3) ?
Cl1 Ir1 B2 N4 . . . . 73.9(4) ?
C5 C6 N1 C13 . . . . 0.6(6) ?
C1 C6 N1 C13 . . . . -177.7(3) ?
C5 C6 N1 B1 . . . . 178.3(4) ?
C1 C6 N1 B1 . . . . 0.0(4) ?
P1 C13 N1 C6 . . . . 161.5(3) ?
P1 C13 N1 B1 . . . . -16.0(4) ?
N2 B1 N1 C6 . . . . 0.3(4) ?
Ir1 B1 N1 C6 . . . . -174.9(3) ?
N2 B1 N1 C13 . . . . 178.0(3) ?
Ir1 B1 N1 C13 . . . . 2.7(5) ?
C2 C1 N2 C7 . . . . 4.9(6) ?
C6 C1 N2 C7 . . . . -178.1(3) ?
C2 C1 N2 B1 . . . . -176.4(4) ?
C6 C1 N2 B1 . . . . 0.6(4) ?
C8 C7 N2 C1 . . . . 68.7(5) ?
C12 C7 N2 C1 . . . . -109.3(4) ?
C8 C7 N2 B1 . . . . -109.6(5) ?
C12 C7 N2 B1 . . . . 72.3(6) ?
N1 B1 N2 C1 . . . . -0.6(4) ?
Ir1 B1 N2 C1 . . . . 173.3(3) ?
N1 B1 N2 C7 . . . . 177.9(4) ?
Ir1 B1 N2 C7 . . . . -8.2(7) ?
C33 C32 N3 C38 . . . . 0.7(6) ?
C37 C32 N3 C38 . . . . 176.5(3) ?
C33 C32 N3 B2 . . . . -178.7(4) ?
C37 C32 N3 B2 . . . . -2.9(4) ?
C39 C38 N3 C32 . . . . 65.6(5) ?
C43 C38 N3 C32 . . . . -114.5(4) ?
C39 C38 N3 B2 . . . . -115.1(5) ?
C43 C38 N3 B2 . . . . 64.8(6) ?
N4 B2 N3 C32 . . . . 2.1(4) ?
Ir1 B2 N3 C32 . . . . 177.5(3) ?
N4 B2 N3 C38 . . . . -177.3(4) ?
Ir1 B2 N3 C38 . . . . -1.8(7) ?
C36 C37 N4 C44 . . . . -3.6(6) ?
C32 C37 N4 C44 . . . . 178.0(3) ?
C36 C37 N4 B2 . . . . 177.1(4) ?
C32 C37 N4 B2 . . . . -1.3(4) ?
P2 C44 N4 C37 . . . . 162.5(3) ?
P2 C44 N4 B2 . . . . -18.3(4) ?
N3 B2 N4 C37 . . . . -0.5(4) ?
Ir1 B2 N4 C37 . . . . -176.9(3) ?
N3 B2 N4 C44 . . . . -179.8(3) ?
Ir1 B2 N4 C44 . . . . 3.8(5) ?

_database_code_depnum_ccdc_archive 'CCDC 973094'