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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
#  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_bzptpypco1
_audit_creation_date             2013-10-30
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H22 N O2 P Pt, H2 O'
_chemical_formula_sum            'C30 H24 N O3 P Pt'
_chemical_formula_weight         672.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         C12N2O2H41Pt1P1
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'
O O 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.3743(4)
_cell_length_b                   11.2879(5)
_cell_length_c                   13.1326(5)
_cell_angle_alpha                86.495(3)
_cell_angle_beta                 74.555(4)
_cell_angle_gamma                74.730(4)
_cell_volume                     1292.10(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5485
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      29.1810
_cell_measurement_theta_min      3.1532
_exptl_absorpt_coefficient_mu    5.524
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9692
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.16
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00   23.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8666  -57.0000  150.0000 72

#__ type_ start__ end____ width___ exp.time_
  2 omega   32.00   89.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8666   57.0000  -60.0000 57

#__ type_ start__ end____ width___ exp.time_
  3 omega  -10.00   82.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8666   77.0000   30.0000 92

#__ type_ start__ end____ width___ exp.time_
  4 omega  -21.00   62.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8666  -99.0000 -120.0000 83

#__ type_ start__ end____ width___ exp.time_
  5 omega  -23.00   62.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8666  -99.0000   90.0000 85
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0678440000
_diffrn_orient_matrix_UB_12      -0.0328244000
_diffrn_orient_matrix_UB_13      0.0137351000
_diffrn_orient_matrix_UB_21      -0.0429559000
_diffrn_orient_matrix_UB_22      -0.0331411000
_diffrn_orient_matrix_UB_23      0.0382543000
_diffrn_orient_matrix_UB_31      0.0122179000
_diffrn_orient_matrix_UB_32      -0.0454695000
_diffrn_orient_matrix_UB_33      -0.0385754000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4691
_reflns_number_total             5279
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5279
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0209P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0638
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.729878(18) 0.825563(15) 0.694217(15) 0.03015(7) Uani 1 1 d . . .
P1 P 0.64804(12) 0.68970(10) 0.80737(10) 0.0290(3) Uani 1 1 d . . .
O1 O 0.8376(3) 0.8648(3) 0.8047(3) 0.0420(8) Uani 1 1 d . . .
O2 O 0.9020(4) 0.8757(3) 0.9522(3) 0.0582(11) Uani 1 1 d . . .
O3 O 1.1049(5) 1.0207(4) 0.8473(4) 0.0799(14) Uani 1 1 d G . .
H3A H 1.0462 0.9815 0.8875 0.120 Uiso 1 1 d G . .
H3B H 1.0580 1.0651 0.8056 0.120 Uiso 1 1 d G . .
N1 N 0.7846(4) 0.9696(3) 0.5992(3) 0.0364(10) Uani 1 1 d . . .
C1 C 0.6650(5) 0.7942(4) 0.5689(4) 0.0369(12) Uani 1 1 d . . .
C2 C 0.6177(5) 0.6916(4) 0.5464(4) 0.0425(12) Uani 1 1 d . . .
H2 H 0.6094 0.6297 0.5961 0.051 Uiso 1 1 calc R . .
C3 C 0.5834(6) 0.6821(5) 0.4507(5) 0.0513(15) Uani 1 1 d . . .
H3 H 0.5523 0.6142 0.4374 0.062 Uiso 1 1 calc R . .
C4 C 0.5950(6) 0.7722(5) 0.3755(5) 0.0589(16) Uani 1 1 d . . .
H4 H 0.5698 0.7657 0.3125 0.071 Uiso 1 1 calc R . .
C5 C 0.6435(5) 0.8708(5) 0.3937(5) 0.0492(14) Uani 1 1 d . . .
H5 H 0.6517 0.9315 0.3428 0.059 Uiso 1 1 calc R . .
C6 C 0.6807(5) 0.8813(4) 0.4876(4) 0.0394(12) Uani 1 1 d . . .
C7 C 0.7414(5) 0.9814(4) 0.5093(4) 0.0375(12) Uani 1 1 d . . .
C8 C 0.7596(6) 1.0817(5) 0.4446(5) 0.0563(15) Uani 1 1 d . . .
H8 H 0.7301 1.0900 0.3818 0.068 Uiso 1 1 calc R . .
C9 C 0.8208(7) 1.1685(5) 0.4733(6) 0.0658(18) Uani 1 1 d . . .
H9 H 0.8332 1.2357 0.4304 0.079 Uiso 1 1 calc R . .
C10 C 0.8630(6) 1.1541(5) 0.5665(6) 0.0575(16) Uani 1 1 d . . .
H10 H 0.9040 1.2123 0.5874 0.069 Uiso 1 1 calc R . .
C11 C 0.8453(5) 1.0541(4) 0.6292(5) 0.0455(13) Uani 1 1 d . . .
H11 H 0.8749 1.0444 0.6920 0.055 Uiso 1 1 calc R . .
C12 C 0.8111(5) 0.8594(4) 0.9046(4) 0.0360(11) Uani 1 1 d . . .
C13 C 0.6642(5) 0.8330(4) 0.9712(4) 0.0332(11) Uani 1 1 d . . .
C14 C 0.6047(5) 0.8889(4) 1.0710(4) 0.0406(12) Uani 1 1 d . . .
H14 H 0.6583 0.9364 1.0934 0.049 Uiso 1 1 calc R . .
C15 C 0.4696(6) 0.8755(4) 1.1366(4) 0.0440(13) Uani 1 1 d . . .
H15 H 0.4305 0.9158 1.2017 0.053 Uiso 1 1 calc R . .
C16 C 0.3921(6) 0.8024(4) 1.1059(4) 0.0449(13) Uani 1 1 d . . .
H16 H 0.3007 0.7924 1.1503 0.054 Uiso 1 1 calc R . .
C17 C 0.4503(5) 0.7439(4) 1.0090(4) 0.0411(12) Uani 1 1 d . . .
H17 H 0.3986 0.6925 0.9900 0.049 Uiso 1 1 calc R . .
C18 C 0.5837(5) 0.7592(4) 0.9388(4) 0.0305(10) Uani 1 1 d . . .
C19 C 0.4823(5) 0.6416(4) 0.7970(4) 0.0322(11) Uani 1 1 d . . .
C20 C 0.3550(5) 0.7333(4) 0.7863(4) 0.0423(13) Uani 1 1 d . . .
H20 H 0.3596 0.8148 0.7800 0.051 Uiso 1 1 calc R . .
C21 C 0.2207(5) 0.7031(5) 0.7848(5) 0.0492(14) Uani 1 1 d . . .
H21 H 0.1351 0.7642 0.7783 0.059 Uiso 1 1 calc R . .
C22 C 0.2158(6) 0.5820(6) 0.7931(5) 0.0621(18) Uani 1 1 d . . .
H22 H 0.1264 0.5618 0.7916 0.075 Uiso 1 1 calc R . .
C23 C 0.3404(6) 0.4907(5) 0.8033(5) 0.0541(16) Uani 1 1 d . . .
H23 H 0.3354 0.4093 0.8089 0.065 Uiso 1 1 calc R . .
C24 C 0.4739(5) 0.5204(4) 0.8052(4) 0.0408(12) Uani 1 1 d . . .
H24 H 0.5587 0.4586 0.8121 0.049 Uiso 1 1 calc R . .
C25 C 0.7938(5) 0.5486(4) 0.8106(4) 0.0326(11) Uani 1 1 d . . .
C26 C 0.8117(6) 0.4886(4) 0.9030(5) 0.0510(14) Uani 1 1 d . . .
H26 H 0.7491 0.5225 0.9675 0.061 Uiso 1 1 calc R . .
C27 C 0.9226(6) 0.3778(5) 0.9008(6) 0.0679(19) Uani 1 1 d . . .
H27 H 0.9344 0.3379 0.9633 0.081 Uiso 1 1 calc R . .
C28 C 1.0142(6) 0.3285(5) 0.8050(6) 0.0643(19) Uani 1 1 d . . .
H28 H 1.0876 0.2543 0.8028 0.077 Uiso 1 1 calc R . .
C29 C 0.9990(6) 0.3868(5) 0.7131(5) 0.0526(15) Uani 1 1 d . . .
H29 H 1.0618 0.3527 0.6487 0.063 Uiso 1 1 calc R . .
C30 C 0.8892(5) 0.4972(4) 0.7161(5) 0.0426(13) Uani 1 1 d . . .
H30 H 0.8798 0.5373 0.6533 0.051 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 P1 2.2097(12) . ?
Pt1 O1 2.102(3) . ?
Pt1 N1 2.077(4) . ?
Pt1 C1 1.979(5) . ?
P1 C18 1.822(5) . ?
P1 C19 1.815(4) . ?
P1 C25 1.811(4) . ?
O1 C12 1.268(6) . ?
O2 C12 1.237(5) . ?
O3 H3A 0.8497 . ?
O3 H3B 0.8502 . ?
N1 C7 1.336(6) . ?
N1 C11 1.356(6) . ?
C1 C2 1.418(6) . ?
C1 C6 1.412(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.394(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.364(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(7) . ?
C6 C7 1.465(6) . ?
C7 C8 1.393(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.374(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.371(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.515(6) . ?
C13 C14 1.398(6) . ?
C13 C18 1.411(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.368(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(6) . ?
C19 C20 1.392(6) . ?
C19 C24 1.386(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.394(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.376(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.370(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.382(7) . ?
C25 C30 1.378(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.397(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.374(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.362(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.387(6) . ?
C30 H30 0.9300 . ?

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
O1 Pt1 P1 87.37(10) . . ?
N1 Pt1 P1 172.90(10) . . ?
N1 Pt1 O1 91.41(15) . . ?
C1 Pt1 P1 101.90(14) . . ?
C1 Pt1 O1 168.49(16) . . ?
C1 Pt1 N1 80.22(18) . . ?
C18 P1 Pt1 107.75(14) . . ?
C19 P1 Pt1 118.86(17) . . ?
C19 P1 C18 102.5(2) . . ?
C25 P1 Pt1 113.72(16) . . ?
C25 P1 C18 107.8(2) . . ?
C25 P1 C19 105.20(19) . . ?
C12 O1 Pt1 134.5(3) . . ?
H3A O3 H3B 109.6 . . ?
C7 N1 Pt1 115.0(3) . . ?
C7 N1 C11 121.2(4) . . ?
C11 N1 Pt1 123.5(4) . . ?
C2 C1 Pt1 128.8(4) . . ?
C6 C1 Pt1 115.1(3) . . ?
C6 C1 C2 115.9(5) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(5) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.9(5) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(6) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(6) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C7 114.9(5) . . ?
C5 C6 C1 122.1(5) . . ?
C5 C6 C7 122.9(5) . . ?
N1 C7 C6 114.4(4) . . ?
N1 C7 C8 119.6(5) . . ?
C8 C7 C6 126.0(5) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.3(6) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.6(6) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(5) . . ?
C11 C10 H10 119.8 . . ?
N1 C11 C10 119.9(6) . . ?
N1 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
O1 C12 C13 120.8(4) . . ?
O2 C12 O1 122.4(5) . . ?
O2 C12 C13 116.9(5) . . ?
C14 C13 C12 116.4(4) . . ?
C14 C13 C18 118.8(4) . . ?
C18 C13 C12 124.8(4) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.6(4) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.7(5) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.7(5) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 118.9 . . ?
C16 C17 C18 122.1(4) . . ?
C18 C17 H17 118.9 . . ?
C13 C18 P1 121.5(3) . . ?
C17 C18 P1 120.5(3) . . ?
C17 C18 C13 117.9(4) . . ?
C20 C19 P1 117.2(3) . . ?
C24 C19 P1 123.5(3) . . ?
C24 C19 C20 119.2(4) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(4) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(5) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(5) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(5) . . ?
C24 C23 H23 120.2 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.6(5) . . ?
C23 C24 H24 119.7 . . ?
C26 C25 P1 123.1(4) . . ?
C30 C25 P1 118.4(4) . . ?
C30 C25 C26 118.4(4) . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.8(6) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 119.1(6) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.0(5) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.6(6) . . ?
C30 C29 H29 120.2 . . ?
C25 C30 C29 121.2(6) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 P1 C18 C13 -39.8(4) . . . . ?
Pt1 P1 C18 C17 138.2(4) . . . . ?
Pt1 P1 C19 C20 -47.3(4) . . . . ?
Pt1 P1 C19 C24 136.5(4) . . . . ?
Pt1 P1 C25 C26 138.6(4) . . . . ?
Pt1 P1 C25 C30 -42.9(4) . . . . ?
Pt1 O1 C12 O2 172.2(3) . . . . ?
Pt1 O1 C12 C13 -8.1(7) . . . . ?
Pt1 N1 C7 C6 -7.4(5) . . . . ?
Pt1 N1 C7 C8 174.0(3) . . . . ?
Pt1 N1 C11 C10 -173.0(4) . . . . ?
Pt1 C1 C2 C3 -176.6(4) . . . . ?
Pt1 C1 C6 C5 178.5(3) . . . . ?
Pt1 C1 C6 C7 -0.4(5) . . . . ?
P1 Pt1 O1 C12 -28.3(4) . . . . ?
P1 Pt1 N1 C7 -102.3(10) . . . . ?
P1 Pt1 N1 C11 71.2(11) . . . . ?
P1 Pt1 C1 C2 -15.4(4) . . . . ?
P1 Pt1 C1 C6 170.5(3) . . . . ?
P1 C19 C20 C21 -175.8(4) . . . . ?
P1 C19 C24 C23 175.9(4) . . . . ?
P1 C25 C26 C27 177.8(4) . . . . ?
P1 C25 C30 C29 -177.4(3) . . . . ?
O1 Pt1 P1 C18 42.75(17) . . . . ?
O1 Pt1 P1 C19 158.58(19) . . . . ?
O1 Pt1 P1 C25 -76.73(19) . . . . ?
O1 Pt1 N1 C7 177.7(3) . . . . ?
O1 Pt1 N1 C11 -8.8(4) . . . . ?
O1 Pt1 C1 C2 127.7(7) . . . . ?
O1 Pt1 C1 C6 -46.4(9) . . . . ?
O1 C12 C13 C14 -147.2(5) . . . . ?
O1 C12 C13 C18 31.4(7) . . . . ?
O2 C12 C13 C14 32.5(6) . . . . ?
O2 C12 C13 C18 -148.9(5) . . . . ?
N1 Pt1 P1 C18 -37.4(10) . . . . ?
N1 Pt1 P1 C19 78.4(10) . . . . ?
N1 Pt1 P1 C25 -156.9(9) . . . . ?
N1 Pt1 O1 C12 144.7(4) . . . . ?
N1 Pt1 C1 C2 171.5(4) . . . . ?
N1 Pt1 C1 C6 -2.6(3) . . . . ?
N1 C7 C8 C9 -0.3(7) . . . . ?
C1 Pt1 P1 C18 -144.14(19) . . . . ?
C1 Pt1 P1 C19 -28.3(2) . . . . ?
C1 Pt1 P1 C25 96.4(2) . . . . ?
C1 Pt1 O1 C12 -172.3(7) . . . . ?
C1 Pt1 N1 C7 5.7(3) . . . . ?
C1 Pt1 N1 C11 179.2(4) . . . . ?
C1 C2 C3 C4 0.2(8) . . . . ?
C1 C6 C7 N1 5.2(6) . . . . ?
C1 C6 C7 C8 -176.2(4) . . . . ?
C2 C1 C6 C5 3.6(6) . . . . ?
C2 C1 C6 C7 -175.3(4) . . . . ?
C2 C3 C4 C5 1.3(8) . . . . ?
C3 C4 C5 C6 -0.3(8) . . . . ?
C4 C5 C6 C1 -2.3(7) . . . . ?
C4 C5 C6 C7 176.5(4) . . . . ?
C5 C6 C7 N1 -173.7(4) . . . . ?
C5 C6 C7 C8 4.8(7) . . . . ?
C6 C1 C2 C3 -2.5(6) . . . . ?
C6 C7 C8 C9 -178.8(5) . . . . ?
C7 N1 C11 C10 0.1(7) . . . . ?
C7 C8 C9 C10 -0.1(8) . . . . ?
C8 C9 C10 C11 0.5(9) . . . . ?
C9 C10 C11 N1 -0.5(8) . . . . ?
C11 N1 C7 C6 179.0(4) . . . . ?
C11 N1 C7 C8 0.3(7) . . . . ?
C12 C13 C14 C15 177.5(4) . . . . ?
C12 C13 C18 P1 -1.8(6) . . . . ?
C12 C13 C18 C17 -179.9(4) . . . . ?
C13 C14 C15 C16 2.2(8) . . . . ?
C14 C13 C18 P1 176.7(3) . . . . ?
C14 C13 C18 C17 -1.3(7) . . . . ?
C14 C15 C16 C17 -0.5(8) . . . . ?
C15 C16 C17 C18 -2.1(8) . . . . ?
C16 C17 C18 P1 -175.1(4) . . . . ?
C16 C17 C18 C13 3.0(7) . . . . ?
C18 P1 C19 C20 71.3(4) . . . . ?
C18 P1 C19 C24 -104.9(4) . . . . ?
C18 P1 C25 C26 19.1(5) . . . . ?
C18 P1 C25 C30 -162.3(3) . . . . ?
C18 C13 C14 C15 -1.2(7) . . . . ?
C19 P1 C18 C13 -165.9(4) . . . . ?
C19 P1 C18 C17 12.0(4) . . . . ?
C19 P1 C25 C26 -89.7(4) . . . . ?
C19 P1 C25 C30 88.8(4) . . . . ?
C19 C20 C21 C22 -0.6(8) . . . . ?
C20 C19 C24 C23 -0.3(8) . . . . ?
C20 C21 C22 C23 0.4(9) . . . . ?
C21 C22 C23 C24 -0.1(10) . . . . ?
C22 C23 C24 C19 0.0(9) . . . . ?
C24 C19 C20 C21 0.6(8) . . . . ?
C25 P1 C18 C13 83.4(4) . . . . ?
C25 P1 C18 C17 -98.6(4) . . . . ?
C25 P1 C19 C20 -176.0(4) . . . . ?
C25 P1 C19 C24 7.8(5) . . . . ?
C25 C26 C27 C28 -0.2(8) . . . . ?
C26 C25 C30 C29 1.2(7) . . . . ?
C26 C27 C28 C29 0.7(9) . . . . ?
C27 C28 C29 C30 -0.2(9) . . . . ?
C28 C29 C30 C25 -0.7(8) . . . . ?
C30 C25 C26 C27 -0.7(7) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 969995'
#######################################################################
#
#                 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_bzirpcoo
_audit_creation_date             2013-10-30
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C41 H30 Ir N2 O2 P, C H2 Cl2'
_chemical_formula_sum            'C42 H32 Cl2 Ir N2 O2 P'
_chemical_formula_weight         890.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 O2 N4 Zn2 H24'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 'x, -y-1/2, z-1/2'

_cell_length_a                   13.5063(4)
_cell_length_b                   18.2430(5)
_cell_length_c                   30.9506(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7626.1(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5791
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      29.2128
_cell_measurement_theta_min      2.9749
_exptl_absorpt_coefficient_mu    3.721
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            20678
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.98
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -36.00    7.00   1.0000   12.2800
omega____ theta____ kappa____ phi______ frames
    -      -17.2104   77.0000  -90.0000 43

#__ type_ start__ end____ width___ exp.time_
  2 omega   37.00   72.00   1.0000   12.2800
omega____ theta____ kappa____ phi______ frames
    -       19.9448   77.0000 -150.0000 35

#__ type_ start__ end____ width___ exp.time_
  3 omega   -4.00   72.00   1.0000   12.2800
omega____ theta____ kappa____ phi______ frames
    -       19.9448   77.0000   90.0000 76
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0470947000
_diffrn_orient_matrix_UB_12      -0.0077876000
_diffrn_orient_matrix_UB_13      -0.0089885000
_diffrn_orient_matrix_UB_21      0.0230141000
_diffrn_orient_matrix_UB_22      0.0114290000
_diffrn_orient_matrix_UB_23      0.0195171000
_diffrn_orient_matrix_UB_31      -0.0029381000
_diffrn_orient_matrix_UB_32      -0.0363221000
_diffrn_orient_matrix_UB_33      0.0080139000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5661
_reflns_number_total             7796
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         7796
_refine_ls_number_restraints     113
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0440P)²+25.1773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1139
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.539453(16) 0.422303(13) 0.871207(7) 0.03507(9) Uani 1 1 d . . .
P1 P 0.61760(11) 0.30614(9) 0.87487(5) 0.0356(3) Uani 1 1 d . . .
C1 C 0.4582(4) 0.5174(4) 0.8729(2) 0.0415(15) Uani 1 1 d . . .
C25 C 0.5891(5) 0.2641(3) 0.9276(2) 0.0439(15) Uani 1 1 d . . .
O1 O 0.4179(3) 0.3663(3) 0.90375(16) 0.0526(12) Uani 1 1 d . . .
C30 C 0.7517(4) 0.2935(3) 0.86999(19) 0.0375(13) Uani 1 1 d . . .
N2 N 0.4811(4) 0.3975(3) 0.81192(18) 0.0469(14) Uani 1 1 d . . .
C18 C 0.5279(6) 0.4270(4) 0.7777(2) 0.0560(19) Uani 1 1 d U . .
C33 C 0.9549(5) 0.2729(5) 0.8688(3) 0.069(2) Uani 1 1 d . . .
H33 H 1.0229 0.2654 0.8697 0.083 Uiso 1 1 calc R . .
N1 N 0.5878(4) 0.4664(3) 0.92928(16) 0.0402(12) Uani 1 1 d . . .
C7 C 0.5468(5) 0.5325(4) 0.9401(2) 0.0455(16) Uani 1 1 d . . .
C35 C 0.8146(5) 0.3499(4) 0.8815(2) 0.0449(16) Uani 1 1 d . . .
H35 H 0.7885 0.3949 0.8899 0.054 Uiso 1 1 calc R . .
C6 C 0.4717(5) 0.5591(4) 0.9101(2) 0.0474(17) Uani 1 1 d . . .
C36 C 0.5701(5) 0.2434(3) 0.8341(2) 0.0404(14) Uani 1 1 d . . .
C11 C 0.6545(5) 0.4360(4) 0.9566(2) 0.0477(17) Uani 1 1 d . . .
H11 H 0.6799 0.3900 0.9501 0.057 Uiso 1 1 calc R . .
C34 C 0.9169(5) 0.3397(4) 0.8806(2) 0.0553(19) Uani 1 1 d . . .
H34 H 0.9591 0.3780 0.8880 0.066 Uiso 1 1 calc R . .
C17 C 0.6161(6) 0.4683(4) 0.7883(2) 0.0529(18) Uani 1 1 d U . .
C24 C 0.4937(5) 0.2687(4) 0.9452(2) 0.0472(16) Uani 1 1 d . . .
C10 C 0.6863(6) 0.4707(5) 0.9938(2) 0.061(2) Uani 1 1 d . . .
H10 H 0.7335 0.4490 1.0115 0.073 Uiso 1 1 calc R . .
C41 C 0.6007(5) 0.2523(4) 0.7918(2) 0.0516(18) Uani 1 1 d . . .
H41 H 0.6487 0.2872 0.7854 0.062 Uiso 1 1 calc R . .
C8 C 0.5790(7) 0.5685(4) 0.9776(3) 0.066(2) Uani 1 1 d U . .
H8 H 0.5532 0.6144 0.9844 0.079 Uiso 1 1 calc R . .
O2 O 0.3235(4) 0.2800(3) 0.9301(2) 0.090(2) Uani 1 1 d . . .
C13 C 0.7189(5) 0.5165(4) 0.8451(3) 0.0547(19) Uani 1 1 d . . .
H13 H 0.7333 0.5230 0.8742 0.066 Uiso 1 1 calc R . .
C23 C 0.4067(5) 0.3073(4) 0.9239(2) 0.0505(18) Uani 1 1 d . . .
C12 C 0.6370(5) 0.4745(3) 0.8334(2) 0.0439(16) Uani 1 1 d . . .
C37 C 0.4971(5) 0.1911(4) 0.8425(3) 0.0563(19) Uani 1 1 d . . .
H37 H 0.4737 0.1846 0.8705 0.068 Uiso 1 1 calc R . .
C31 C 0.7924(5) 0.2271(4) 0.8571(3) 0.059(2) Uani 1 1 d . . .
H31 H 0.7508 0.1888 0.8492 0.070 Uiso 1 1 calc R . .
C22 C 0.3992(6) 0.3576(5) 0.8069(3) 0.065(2) Uani 1 1 d . . .
H22 H 0.3695 0.3365 0.8311 0.078 Uiso 1 1 calc R . .
C2 C 0.3900(5) 0.5430(4) 0.8424(3) 0.0593(19) Uani 1 1 d . . .
H2 H 0.3815 0.5177 0.8165 0.071 Uiso 1 1 calc R . .
C19 C 0.4860(8) 0.4165(5) 0.7360(3) 0.080(3) Uani 1 1 d U . .
H19 H 0.5166 0.4359 0.7117 0.096 Uiso 1 1 calc R . .
C40 C 0.5617(6) 0.2105(5) 0.7589(3) 0.069(2) Uani 1 1 d U . .
H40 H 0.5830 0.2175 0.7306 0.082 Uiso 1 1 calc R . .
C32 C 0.8941(5) 0.2172(4) 0.8558(3) 0.067(2) Uani 1 1 d . . .
H32 H 0.9207 0.1731 0.8462 0.080 Uiso 1 1 calc R . .
C28 C 0.5524(7) 0.2054(5) 1.0088(3) 0.076(2) Uani 1 1 d U . .
H28 H 0.5394 0.1861 1.0361 0.091 Uiso 1 1 calc R . .
C3 C 0.3343(6) 0.6067(5) 0.8505(3) 0.073(2) Uani 1 1 d U . .
H3 H 0.2891 0.6229 0.8300 0.087 Uiso 1 1 calc R . .
C16 C 0.6786(7) 0.5016(4) 0.7579(3) 0.070(2) Uani 1 1 d U . .
H16 H 0.6651 0.4968 0.7285 0.084 Uiso 1 1 calc R . .
C29 C 0.4762(6) 0.2380(4) 0.9856(3) 0.067(2) Uani 1 1 d U . .
H29 H 0.4127 0.2393 0.9972 0.080 Uiso 1 1 calc R . .
C5 C 0.4158(6) 0.6228(4) 0.9180(3) 0.060(2) Uani 1 1 d U . .
H5 H 0.4259 0.6497 0.9431 0.072 Uiso 1 1 calc R . .
C14 C 0.7799(6) 0.5490(4) 0.8141(3) 0.068(2) Uani 1 1 d U . .
H14 H 0.8349 0.5761 0.8226 0.081 Uiso 1 1 calc R . .
C26 C 0.6640(6) 0.2293(4) 0.9513(2) 0.062(2) Uani 1 1 d . . .
H26 H 0.7270 0.2249 0.9394 0.074 Uiso 1 1 calc R . .
C9 C 0.6472(7) 0.5375(5) 1.0041(3) 0.074(2) Uani 1 1 d . . .
H9 H 0.6671 0.5615 1.0292 0.088 Uiso 1 1 calc R . .
C15 C 0.7580(7) 0.5407(5) 0.7709(3) 0.077(3) Uani 1 1 d U . .
H15 H 0.7987 0.5625 0.7503 0.092 Uiso 1 1 calc R . .
C38 C 0.4592(6) 0.1486(5) 0.8090(3) 0.076(3) Uani 1 1 d U . .
H38 H 0.4115 0.1132 0.8148 0.091 Uiso 1 1 calc R . .
C4 C 0.3458(6) 0.6450(4) 0.8882(3) 0.069(2) Uani 1 1 d U . .
H4 H 0.3067 0.6859 0.8937 0.083 Uiso 1 1 calc R . .
C27 C 0.6459(7) 0.2013(5) 0.9924(3) 0.078(3) Uani 1 1 d U . .
H27 H 0.6967 0.1801 1.0083 0.094 Uiso 1 1 calc R . .
C39 C 0.4913(7) 0.1584(5) 0.7679(3) 0.079(3) Uani 1 1 d U . .
H39 H 0.4655 0.1298 0.7457 0.095 Uiso 1 1 calc R . .
C21 C 0.3571(7) 0.3469(5) 0.7663(3) 0.084(3) Uani 1 1 d U . .
H21 H 0.3000 0.3190 0.7628 0.100 Uiso 1 1 calc R . .
C20 C 0.4020(8) 0.3783(6) 0.7323(3) 0.091(3) Uani 1 1 d U . .
H20 H 0.3736 0.3732 0.7051 0.109 Uiso 1 1 calc R . .
C42 C 0.1856(18) 0.4579(9) 0.8806(9) 0.145(10) Uiso 0.521(10) 1 d PD A 2
H42A H 0.2105 0.4698 0.8521 0.174 Uiso 0.521(10) 1 calc PR A 2
H42B H 0.2307 0.4781 0.9019 0.174 Uiso 0.521(10) 1 calc PR A 2
Cl1 Cl 0.1778(10) 0.3684(8) 0.8864(4) 0.253(7) Uiso 0.521(10) 1 d PD A 2
Cl2A Cl 0.0714(18) 0.4937(16) 0.8874(10) 0.432(15) Uiso 0.521(10) 1 d PD A 2
Cl2 Cl 0.1111(12) 0.4800(11) 0.9218(7) 0.305(10) Uiso 0.479(10) 1 d PD A 1
C43 C 0.0539(15) 0.5495(13) 0.9469(10) 0.143(11) Uiso 0.479(10) 1 d PD A 1
H43A H 0.0672 0.5493 0.9777 0.172 Uiso 0.479(10) 1 calc PR A 1
H43B H 0.0729 0.5965 0.9349 0.172 Uiso 0.479(10) 1 calc PR A 1
Cl3 Cl -0.0633(13) 0.5303(11) 0.9366(6) 0.335(11) Uiso 0.479(10) 1 d PD A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 P1 2.3701(16) . ?
Ir1 C1 2.053(6) . ?
Ir1 O1 2.181(4) . ?
Ir1 N2 2.048(5) . ?
Ir1 N1 2.075(5) . ?
Ir1 C12 2.002(7) . ?
P1 C25 1.843(7) . ?
P1 C30 1.832(6) . ?
P1 C36 1.821(6) . ?
C1 C6 1.393(9) . ?
C1 C2 1.399(10) . ?
C25 C24 1.402(9) . ?
C25 C26 1.403(9) . ?
O1 C23 1.253(8) . ?
C30 C35 1.381(9) . ?
C30 C31 1.388(9) . ?
N2 C18 1.346(9) . ?
N2 C22 1.334(9) . ?
C18 C17 1.448(11) . ?
C18 C19 1.421(11) . ?
C33 C34 1.372(11) . ?
C33 C32 1.366(11) . ?
N1 C7 1.369(8) . ?
N1 C11 1.354(8) . ?
C7 C6 1.459(10) . ?
C7 C8 1.402(10) . ?
C35 C34 1.395(9) . ?
C6 C5 1.407(9) . ?
C36 C41 1.383(9) . ?
C36 C37 1.397(9) . ?
C11 C10 1.383(9) . ?
C17 C12 1.429(9) . ?
C17 C16 1.404(10) . ?
C24 C23 1.520(10) . ?
C24 C29 1.390(10) . ?
C10 C9 1.365(11) . ?
C41 C40 1.377(10) . ?
C8 C9 1.358(12) . ?
O2 C23 1.243(8) . ?
C13 C12 1.393(10) . ?
C13 C14 1.396(10) . ?
C37 C38 1.392(10) . ?
C31 C32 1.387(10) . ?
C22 C21 1.394(11) . ?
C2 C3 1.407(10) . ?
C19 C20 1.336(13) . ?
C40 C39 1.372(12) . ?
C28 C29 1.389(11) . ?
C28 C27 1.364(12) . ?
C3 C4 1.370(12) . ?
C16 C15 1.350(12) . ?
C5 C4 1.381(11) . ?
C14 C15 1.378(12) . ?
C26 C27 1.391(11) . ?
C38 C39 1.355(13) . ?
C21 C20 1.343(13) . ?
C42 Cl1 1.646(10) . ?
C42 Cl2A 1.687(10) . ?
Cl2 C43 1.675(10) . ?
C43 Cl3 1.652(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir1 P1 172.82(18) . . ?
C1 Ir1 O1 89.0(2) . . ?
C1 Ir1 N1 79.6(2) . . ?
O1 Ir1 P1 83.93(13) . . ?
N2 Ir1 P1 90.96(15) . . ?
N2 Ir1 C1 90.2(2) . . ?
N2 Ir1 O1 91.2(2) . . ?
N2 Ir1 N1 169.5(2) . . ?
N1 Ir1 P1 99.52(15) . . ?
N1 Ir1 O1 91.07(19) . . ?
C12 Ir1 P1 99.19(17) . . ?
C12 Ir1 C1 88.0(2) . . ?
C12 Ir1 O1 171.1(2) . . ?
C12 Ir1 N2 80.5(3) . . ?
C12 Ir1 N1 96.5(2) . . ?
C25 P1 Ir1 108.8(2) . . ?
C30 P1 Ir1 123.3(2) . . ?
C30 P1 C25 103.1(3) . . ?
C36 P1 Ir1 111.8(2) . . ?
C36 P1 C25 106.2(3) . . ?
C36 P1 C30 102.2(3) . . ?
C6 C1 Ir1 114.4(5) . . ?
C6 C1 C2 117.5(6) . . ?
C2 C1 Ir1 128.1(5) . . ?
C24 C25 P1 120.8(5) . . ?
C24 C25 C26 119.1(6) . . ?
C26 C25 P1 120.1(5) . . ?
C23 O1 Ir1 136.3(4) . . ?
C35 C30 P1 119.5(5) . . ?
C35 C30 C31 118.7(6) . . ?
C31 C30 P1 121.7(5) . . ?
C18 N2 Ir1 115.9(5) . . ?
C22 N2 Ir1 122.9(5) . . ?
C22 N2 C18 121.1(7) . . ?
N2 C18 C17 114.5(6) . . ?
N2 C18 C19 118.2(8) . . ?
C19 C18 C17 127.2(8) . . ?
C32 C33 C34 121.0(7) . . ?
C7 N1 Ir1 115.3(4) . . ?
C11 N1 Ir1 126.2(4) . . ?
C11 N1 C7 118.5(6) . . ?
N1 C7 C6 114.6(6) . . ?
N1 C7 C8 119.4(7) . . ?
C8 C7 C6 126.0(7) . . ?
C30 C35 C34 120.3(6) . . ?
C1 C6 C7 115.9(6) . . ?
C1 C6 C5 121.7(7) . . ?
C5 C6 C7 122.4(7) . . ?
C41 C36 P1 118.6(5) . . ?
C41 C36 C37 117.9(6) . . ?
C37 C36 P1 123.3(5) . . ?
N1 C11 C10 122.6(7) . . ?
C33 C34 C35 119.6(7) . . ?
C12 C17 C18 115.2(6) . . ?
C16 C17 C18 124.5(8) . . ?
C16 C17 C12 120.3(8) . . ?
C25 C24 C23 124.7(6) . . ?
C29 C24 C25 118.8(7) . . ?
C29 C24 C23 116.5(7) . . ?
C9 C10 C11 118.9(8) . . ?
C40 C41 C36 121.4(7) . . ?
C9 C8 C7 121.0(8) . . ?
C12 C13 C14 121.7(8) . . ?
O1 C23 C24 121.4(6) . . ?
O2 C23 O1 122.0(7) . . ?
O2 C23 C24 116.4(7) . . ?
C17 C12 Ir1 113.8(5) . . ?
C13 C12 Ir1 129.3(5) . . ?
C13 C12 C17 116.9(6) . . ?
C38 C37 C36 120.1(8) . . ?
C32 C31 C30 121.0(7) . . ?
N2 C22 C21 121.3(9) . . ?
C1 C2 C3 120.5(8) . . ?
C20 C19 C18 119.1(10) . . ?
C39 C40 C41 119.9(8) . . ?
C33 C32 C31 119.3(7) . . ?
C27 C28 C29 121.1(8) . . ?
C4 C3 C2 120.9(8) . . ?
C15 C16 C17 120.4(8) . . ?
C28 C29 C24 120.8(8) . . ?
C4 C5 C6 119.6(7) . . ?
C15 C14 C13 119.5(8) . . ?
C27 C26 C25 121.2(8) . . ?
C8 C9 C10 119.5(8) . . ?
C16 C15 C14 121.2(8) . . ?
C39 C38 C37 120.5(8) . . ?
C3 C4 C5 119.8(7) . . ?
C28 C27 C26 118.9(8) . . ?
C38 C39 C40 120.3(8) . . ?
C20 C21 C22 117.6(9) . . ?
C19 C20 C21 122.6(10) . . ?
Cl1 C42 Cl2A 108.1(17) . . ?
Cl3 C43 Cl2 101.1(10) . . ?

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
Ir1 P1 C25 C24 41.6(6) . . . . ?
Ir1 P1 C25 C26 -136.0(5) . . . . ?
Ir1 P1 C30 C35 26.5(6) . . . . ?
Ir1 P1 C30 C31 -156.9(5) . . . . ?
Ir1 P1 C36 C41 76.2(5) . . . . ?
Ir1 P1 C36 C37 -97.5(6) . . . . ?
Ir1 C1 C6 C7 5.1(8) . . . . ?
Ir1 C1 C6 C5 -174.8(5) . . . . ?
Ir1 C1 C2 C3 174.5(6) . . . . ?
Ir1 O1 C23 C24 23.4(10) . . . . ?
Ir1 O1 C23 O2 -161.7(6) . . . . ?
Ir1 N2 C18 C17 3.5(7) . . . . ?
Ir1 N2 C18 C19 -175.0(5) . . . . ?
Ir1 N2 C22 C21 174.7(6) . . . . ?
Ir1 N1 C7 C6 3.2(7) . . . . ?
Ir1 N1 C7 C8 -176.5(5) . . . . ?
Ir1 N1 C11 C10 176.9(5) . . . . ?
P1 Ir1 C1 C6 80.7(16) . . . . ?
P1 Ir1 C1 C2 -96.9(16) . . . . ?
P1 Ir1 O1 C23 15.6(7) . . . . ?
P1 Ir1 N2 C18 -101.4(5) . . . . ?
P1 Ir1 N2 C22 81.6(5) . . . . ?
P1 Ir1 N1 C7 -173.2(4) . . . . ?
P1 Ir1 N1 C11 6.6(5) . . . . ?
P1 Ir1 C12 C17 90.0(4) . . . . ?
P1 Ir1 C12 C13 -91.9(6) . . . . ?
P1 C25 C24 C23 -0.2(9) . . . . ?
P1 C25 C24 C29 -178.2(6) . . . . ?
P1 C25 C26 C27 175.8(6) . . . . ?
P1 C30 C35 C34 175.9(5) . . . . ?
P1 C30 C31 C32 -176.5(6) . . . . ?
P1 C36 C41 C40 -174.8(6) . . . . ?
P1 C36 C37 C38 175.3(6) . . . . ?
C1 Ir1 P1 C25 -31.4(15) . . . . ?
C1 Ir1 P1 C30 -152.0(15) . . . . ?
C1 Ir1 P1 C36 85.6(15) . . . . ?
C1 Ir1 O1 C23 -163.4(7) . . . . ?
C1 Ir1 N2 C18 85.6(5) . . . . ?
C1 Ir1 N2 C22 -91.3(6) . . . . ?
C1 Ir1 N1 C7 -0.4(4) . . . . ?
C1 Ir1 N1 C11 179.4(5) . . . . ?
C1 Ir1 C12 C17 -90.0(5) . . . . ?
C1 Ir1 C12 C13 88.2(6) . . . . ?
C1 C6 C5 C4 -0.2(11) . . . . ?
C1 C2 C3 C4 0.3(12) . . . . ?
C25 P1 C30 C35 -96.7(6) . . . . ?
C25 P1 C30 C31 79.9(6) . . . . ?
C25 P1 C36 C41 -165.3(5) . . . . ?
C25 P1 C36 C37 21.0(7) . . . . ?
C25 C24 C23 O1 -38.5(10) . . . . ?
C25 C24 C23 O2 146.4(7) . . . . ?
C25 C24 C29 C28 2.1(11) . . . . ?
C25 C26 C27 C28 2.6(13) . . . . ?
O1 Ir1 P1 C25 -39.5(3) . . . . ?
O1 Ir1 P1 C30 -160.1(3) . . . . ?
O1 Ir1 P1 C36 77.5(3) . . . . ?
O1 Ir1 C1 C6 88.7(5) . . . . ?
O1 Ir1 C1 C2 -88.8(6) . . . . ?
O1 Ir1 N2 C18 174.6(5) . . . . ?
O1 Ir1 N2 C22 -2.3(6) . . . . ?
O1 Ir1 N1 C7 -89.2(4) . . . . ?
O1 Ir1 N1 C11 90.7(5) . . . . ?
O1 Ir1 C12 C17 -20.1(17) . . . . ?
O1 Ir1 C12 C13 158.1(11) . . . . ?
C30 P1 C25 C24 174.0(5) . . . . ?
C30 P1 C25 C26 -3.6(6) . . . . ?
C30 P1 C36 C41 -57.6(6) . . . . ?
C30 P1 C36 C37 128.7(6) . . . . ?
C30 C35 C34 C33 -0.9(11) . . . . ?
C30 C31 C32 C33 2.1(13) . . . . ?
N2 Ir1 P1 C25 -130.5(3) . . . . ?
N2 Ir1 P1 C30 108.8(3) . . . . ?
N2 Ir1 P1 C36 -13.6(3) . . . . ?
N2 Ir1 C1 C6 179.9(5) . . . . ?
N2 Ir1 C1 C2 2.4(6) . . . . ?
N2 Ir1 O1 C23 106.4(7) . . . . ?
N2 Ir1 N1 C7 13.2(14) . . . . ?
N2 Ir1 N1 C11 -167.0(11) . . . . ?
N2 Ir1 C12 C17 0.6(4) . . . . ?
N2 Ir1 C12 C13 178.7(6) . . . . ?
N2 C18 C17 C12 -3.0(8) . . . . ?
N2 C18 C17 C16 177.7(6) . . . . ?
N2 C18 C19 C20 0.3(12) . . . . ?
N2 C22 C21 C20 -0.1(13) . . . . ?
C18 N2 C22 C21 -2.1(11) . . . . ?
C18 C17 C12 Ir1 1.1(7) . . . . ?
C18 C17 C12 C13 -177.3(6) . . . . ?
C18 C17 C16 C15 178.3(7) . . . . ?
C18 C19 C20 C21 -2.5(15) . . . . ?
N1 Ir1 P1 C25 50.6(3) . . . . ?
N1 Ir1 P1 C30 -70.0(3) . . . . ?
N1 Ir1 P1 C36 167.6(3) . . . . ?
N1 Ir1 C1 C6 -2.6(5) . . . . ?
N1 Ir1 C1 C2 179.9(7) . . . . ?
N1 Ir1 O1 C23 -83.9(7) . . . . ?
N1 Ir1 N2 C18 72.3(13) . . . . ?
N1 Ir1 N2 C22 -104.6(12) . . . . ?
N1 Ir1 C12 C17 -169.2(4) . . . . ?
N1 Ir1 C12 C13 8.9(6) . . . . ?
N1 C7 C6 C1 -5.5(8) . . . . ?
N1 C7 C6 C5 174.5(6) . . . . ?
N1 C7 C8 C9 -2.7(11) . . . . ?
N1 C11 C10 C9 1.7(11) . . . . ?
C7 N1 C11 C10 -3.3(10) . . . . ?
C7 C6 C5 C4 179.9(7) . . . . ?
C7 C8 C9 C10 1.1(13) . . . . ?
C35 C30 C31 C32 0.2(11) . . . . ?
C6 C1 C2 C3 -3.0(11) . . . . ?
C6 C7 C8 C9 177.7(7) . . . . ?
C6 C5 C4 C3 -2.7(12) . . . . ?
C36 P1 C25 C24 -78.9(6) . . . . ?
C36 P1 C25 C26 103.5(6) . . . . ?
C36 P1 C30 C35 153.2(5) . . . . ?
C36 P1 C30 C31 -30.2(6) . . . . ?
C36 C41 C40 C39 -0.4(12) . . . . ?
C36 C37 C38 C39 -1.2(13) . . . . ?
C11 N1 C7 C6 -176.7(6) . . . . ?
C11 N1 C7 C8 3.6(9) . . . . ?
C11 C10 C9 C8 -0.6(12) . . . . ?
C34 C33 C32 C31 -3.9(14) . . . . ?
C17 C18 C19 C20 -178.0(8) . . . . ?
C17 C16 C15 C14 0.0(13) . . . . ?
C24 C25 C26 C27 -1.8(11) . . . . ?
C41 C36 C37 C38 1.5(11) . . . . ?
C41 C40 C39 C38 0.8(13) . . . . ?
C8 C7 C6 C1 174.2(7) . . . . ?
C8 C7 C6 C5 -5.9(11) . . . . ?
C13 C14 C15 C16 0.0(12) . . . . ?
C23 C24 C29 C28 -176.1(7) . . . . ?
C12 Ir1 P1 C25 148.9(3) . . . . ?
C12 Ir1 P1 C30 28.3(3) . . . . ?
C12 Ir1 P1 C36 -94.1(3) . . . . ?
C12 Ir1 C1 C6 -99.6(5) . . . . ?
C12 Ir1 C1 C2 82.9(6) . . . . ?
C12 Ir1 O1 C23 126.7(14) . . . . ?
C12 Ir1 N2 C18 -2.3(5) . . . . ?
C12 Ir1 N2 C22 -179.2(6) . . . . ?
C12 Ir1 N1 C7 86.3(4) . . . . ?
C12 Ir1 N1 C11 -93.9(5) . . . . ?
C12 C17 C16 C15 -1.0(11) . . . . ?
C12 C13 C14 C15 1.2(11) . . . . ?
C37 C36 C41 C40 -0.7(10) . . . . ?
C37 C38 C39 C40 0.0(14) . . . . ?
C31 C30 C35 C34 -0.8(10) . . . . ?
C22 N2 C18 C17 -179.5(6) . . . . ?
C22 N2 C18 C19 2.0(10) . . . . ?
C22 C21 C20 C19 2.4(15) . . . . ?
C2 C1 C6 C7 -177.1(6) . . . . ?
C2 C1 C6 C5 3.0(10) . . . . ?
C2 C3 C4 C5 2.6(13) . . . . ?
C19 C18 C17 C12 175.3(7) . . . . ?
C19 C18 C17 C16 -4.0(12) . . . . ?
C32 C33 C34 C35 3.3(13) . . . . ?
C16 C17 C12 Ir1 -179.5(5) . . . . ?
C16 C17 C12 C13 2.1(9) . . . . ?
C29 C24 C23 O1 139.6(7) . . . . ?
C29 C24 C23 O2 -35.5(10) . . . . ?
C29 C28 C27 C26 -1.0(14) . . . . ?
C14 C13 C12 Ir1 179.7(5) . . . . ?
C14 C13 C12 C17 -2.2(9) . . . . ?
C26 C25 C24 C23 177.5(7) . . . . ?
C26 C25 C24 C29 -0.5(10) . . . . ?
C27 C28 C29 C24 -1.4(13) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 969996'
