# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 1034420'
_audit_update_record             
;
2014-12-17 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            corpyPtdpm
_chemical_formula_moiety         'C36 H31 N O2 Pt'
_chemical_formula_sum            'C36 H31 N O2 Pt'
_chemical_formula_iupac          ?
_chemical_formula_weight         704.71

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.657(8)
_cell_length_b                   13.857(4)
_cell_length_c                   12.973(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.337(4)
_cell_angle_gamma                90
_cell_volume                     5477.(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9081
_cell_measurement_theta_min      2.1996
_cell_measurement_theta_max      30.6303
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark orange'
_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.132
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2784

_exptl_absorpt_coefficient_mu    5.159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2014/4'
_exptl_absorpt_correction_T_min  0.26
_exptl_absorpt_correction_T_max  0.55

_exptl_special_details           
;
SADABS V2014/4 (Bruker, 2014) was used for absorption correction. R(int) was 0.0933 before and 0.0466 after correction. The Ratio of minimum to maximum transmission is 0.4775. The Lambda/2 correction factor is 0.00150.
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'

_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            49203
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

_refine_special_details          
;
;

_reflns_number_total             6280
_reflns_number_gt                5194
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1346
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      0.966
_refine_ls_number_reflns         6280
_refine_ls_number_parameters     367
_refine_ls_number_restraints     516
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0892P)²+70.4100P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.872
_refine_diff_density_min         -1.633
_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'
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_cell_refinement       'APEX2 v2014.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXTL XS 2013/1 (Bruker AXS)'
_computing_structure_refinement  'SHELXTL XL 2014/6 (Bruker AXS)'
_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_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt1 0.32997(2) 0.34053(2) 0.46791(2) 0.01715(10) Uani d U . . 1 . .
O O1 0.39251(15) 0.2829(3) 0.4622(4) 0.0245(9) Uani d U . . 1 . .
O O2 0.35277(14) 0.4189(3) 0.5939(3) 0.0224(9) Uani d U . . 1 . .
N N1 0.30419(18) 0.2544(4) 0.3542(4) 0.0213(10) Uani d U . . 1 . .
C C1 0.2679(2) 0.3833(5) 0.4608(5) 0.0202(11) Uani d U . . 1 . .
C C2 0.2380(2) 0.3276(4) 0.3942(5) 0.0186(11) Uani d U . . 1 . .
C C3 0.1906(2) 0.3460(4) 0.3784(5) 0.0195(11) Uani d U . . 1 . .
C C4 0.1578(2) 0.3230(5) 0.2940(5) 0.0234(12) Uani d U . . 1 . .
H H4 0.1637 0.2728 0.2476 0.028 Uiso calc U . R 1 . .
C C5 0.1178(2) 0.3713(5) 0.2773(5) 0.0251(13) Uani d U . . 1 . .
H H5 0.0971 0.3518 0.2212 0.03 Uiso calc U . R 1 . .
C C6 0.1067(2) 0.4504(5) 0.3428(5) 0.0228(12) Uani d U . . 1 . .
C C7 0.0761(2) 0.5284(5) 0.3205(5) 0.0246(12) Uani d U . . 1 . .
H H7 0.0525 0.5205 0.2671 0.03 Uiso calc U . R 1 . .
C C8 0.0800(2) 0.6147(5) 0.3746(5) 0.0258(13) Uani d U . . 1 . .
H H8 0.0591 0.6644 0.3574 0.031 Uiso calc U . R 1 . .
C C9 0.1151(2) 0.6309(5) 0.4568(5) 0.0244(12) Uani d U . . 1 . .
C C10 0.1393(2) 0.5509(5) 0.4859(5) 0.0236(12) Uani d U . . 1 . .
C C11 0.1834(2) 0.5545(5) 0.5386(5) 0.0229(12) Uani d U . . 1 . .
C C12 0.2061(2) 0.4718(4) 0.5148(4) 0.0183(10) Uani d U . . 1 . .
C C13 0.1764(2) 0.4118(5) 0.4476(5) 0.0202(11) Uani d U . . 1 . .
C C14 0.1357(2) 0.4614(5) 0.4317(5) 0.0210(11) Uani d U . . 1 . .
C C15 0.2510(2) 0.4663(4) 0.5154(5) 0.0196(11) Uani d U . . 1 . .
C C16 0.2736(2) 0.5516(5) 0.5572(5) 0.0217(12) Uani d U . . 1 . .
H H16 0.3048 0.5501 0.5698 0.026 Uiso calc U . R 1 . .
C C17 0.2519(2) 0.6359(5) 0.5798(5) 0.0241(12) Uani d U . . 1 . .
H H17 0.2684 0.6898 0.6074 0.029 Uiso calc U . R 1 . .
C C18 0.2042(2) 0.6427(5) 0.5617(5) 0.0237(12) Uani d U . . 1 . .
C C19 0.1765(2) 0.7271(6) 0.5459(5) 0.0271(13) Uani d U . . 1 . .
H H19 0.1877 0.7883 0.5688 0.033 Uiso calc U . R 1 . .
C C20 0.1340(2) 0.7204(5) 0.4980(5) 0.0252(13) Uani d U . . 1 . .
H H20 0.1164 0.7771 0.4919 0.03 Uiso calc U . R 1 . .
C C21 0.2595(2) 0.2514(4) 0.3397(5) 0.0197(11) Uani d U . . 1 . .
C C22 0.3283(2) 0.1913(5) 0.3054(5) 0.0218(12) Uani d U . . 1 . .
H H22 0.3594 0.1958 0.3158 0.026 Uiso calc U . R 1 . .
C C23 0.3089(2) 0.1193(5) 0.2397(5) 0.0251(13) Uani d U . . 1 . .
H H23 0.3263 0.0768 0.2039 0.03 Uiso calc U . R 1 . .
C C24 0.2630(2) 0.1116(5) 0.2282(5) 0.0225(12) Uani d U . . 1 . .
H H24 0.2488 0.0625 0.1859 0.027 Uiso calc U . R 1 . .
C C25 0.2386(2) 0.1773(5) 0.2800(5) 0.0215(12) Uani d U . . 1 . .
H H25 0.2075 0.1716 0.2746 0.026 Uiso calc U . R 1 . .
C C26 0.4261(2) 0.2986(5) 0.5262(5) 0.0210(11) Uani d U . . 1 . .
C C27 0.4269(2) 0.3610(5) 0.6125(5) 0.0245(13) Uani d U . . 1 . .
H H27 0.4541 0.3676 0.6546 0.029 Uiso calc U . R 1 . .
C C28 0.3914(2) 0.4143(5) 0.6419(5) 0.0222(11) Uani d U . . 1 . .
C C29 0.3971(2) 0.4781(5) 0.7409(5) 0.0231(12) Uani d U . . 1 . .
C C30 0.3570(2) 0.4620(5) 0.8014(6) 0.0305(14) Uani d U . . 1 . .
H H30A 0.3548 0.3934 0.8186 0.046 Uiso calc U . R 1 . .
H H30B 0.3302 0.4822 0.7585 0.046 Uiso calc U . R 1 . .
H H30C 0.3605 0.5002 0.8654 0.046 Uiso calc U . R 1 . .
C C31 0.3990(3) 0.5844(5) 0.7079(6) 0.0340(16) Uani d U . . 1 . .
H H31A 0.4019 0.6256 0.7697 0.051 Uiso calc U . R 1 . .
H H31B 0.372 0.6011 0.6639 0.051 Uiso calc U . R 1 . .
H H31C 0.4243 0.5943 0.669 0.051 Uiso calc U . R 1 . .
C C32 0.4378(3) 0.4538(6) 0.8139(6) 0.0379(17) Uani d U . . 1 . .
H H32A 0.464 0.4761 0.7839 0.057 Uiso calc U . R 1 . .
H H32B 0.4395 0.3837 0.8243 0.057 Uiso calc U . R 1 . .
H H32C 0.4362 0.4857 0.8808 0.057 Uiso calc U . R 1 . .
C C33 0.4683(2) 0.2468(5) 0.5028(5) 0.0237(12) Uani d U . . 1 . .
C C34 0.4935(2) 0.2043(5) 0.6023(5) 0.0261(13) Uani d U . . 1 . .
H H34A 0.474 0.1619 0.6367 0.039 Uiso calc U . R 1 . .
H H34B 0.5039 0.2569 0.6493 0.039 Uiso calc U . R 1 . .
H H34C 0.5188 0.1671 0.5839 0.039 Uiso calc U . R 1 . .
C C35 0.4576(2) 0.1645(5) 0.4287(6) 0.0316(16) Uani d U . . 1 . .
H H35A 0.4352 0.1233 0.4546 0.047 Uiso calc U . R 1 . .
H H35B 0.4841 0.1265 0.4227 0.047 Uiso calc U . R 1 . .
H H35C 0.4464 0.1901 0.3604 0.047 Uiso calc U . R 1 . .
C C36 0.4974(2) 0.3223(6) 0.4553(6) 0.0308(14) Uani d U . . 1 . .
H H36A 0.5258 0.2933 0.446 0.046 Uiso calc U . R 1 . .
H H36B 0.5019 0.3779 0.502 0.046 Uiso calc U . R 1 . .
H H36C 0.4829 0.3435 0.388 0.046 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 C1 . 1.984(6) ?
Pt1 N1 . 1.993(5) ?
Pt1 O2 . 2.021(4) ?
Pt1 O1 . 2.086(4) ?
O1 C26 . 1.267(8) ?
O2 C28 . 1.276(8) ?
N1 C22 . 1.347(8) ?
N1 C21 . 1.363(8) ?
C1 C2 . 1.418(9) ?
C1 C15 . 1.475(9) ?
C2 C21 . 1.466(9) ?
C2 C3 . 1.467(9) ?
C3 C13 . 1.383(9) ?
C3 C4 . 1.438(9) ?
C4 C5 . 1.394(10) ?
C4 H4 . 0.95 ?
C5 C6 . 1.451(10) ?
C5 H5 . 0.95 ?
C6 C14 . 1.386(9) ?
C6 C7 . 1.439(9) ?
C7 C8 . 1.385(10) ?
C7 H7 . 0.95 ?
C8 C9 . 1.447(9) ?
C8 H8 . 0.95 ?
C9 C10 . 1.365(9) ?
C9 C20 . 1.446(10) ?
C10 C14 . 1.424(9) ?
C10 C11 . 1.445(9) ?
C11 C12 . 1.394(9) ?
C11 C18 . 1.396(10) ?
C12 C15 . 1.378(9) ?
C12 C13 . 1.452(9) ?
C13 C14 . 1.418(9) ?
C15 C16 . 1.446(9) ?
C16 C17 . 1.391(9) ?
C16 H16 . 0.95 ?
C17 C18 . 1.459(10) ?
C17 H17 . 0.95 ?
C18 C19 . 1.447(10) ?
C19 C20 . 1.384(10) ?
C19 H19 . 0.95 ?
C20 H20 . 0.95 ?
C21 C25 . 1.399(9) ?
C22 C23 . 1.402(9) ?
C22 H22 . 0.95 ?
C23 C24 . 1.401(10) ?
C23 H23 . 0.95 ?
C24 C25 . 1.397(9) ?
C24 H24 . 0.95 ?
C25 H25 . 0.95 ?
C26 C27 . 1.413(9) ?
C26 C33 . 1.539(9) ?
C27 C28 . 1.402(9) ?
C27 H27 . 0.95 ?
C28 C29 . 1.553(9) ?
C29 C32 . 1.519(9) ?
C29 C31 . 1.536(10) ?
C29 C30 . 1.547(9) ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 C35 . 1.505(9) ?
C33 C36 . 1.547(10) ?
C33 C34 . 1.547(9) ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?

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
C1 Pt1 N1 . . 81.1(2) ?
C1 Pt1 O2 . . 97.0(2) ?
N1 Pt1 O2 . . 173.8(2) ?
C1 Pt1 O1 . . 173.0(2) ?
N1 Pt1 O1 . . 92.0(2) ?
O2 Pt1 O1 . . 89.85(18) ?
C26 O1 Pt1 . . 126.4(4) ?
C28 O2 Pt1 . . 125.9(4) ?
C22 N1 C21 . . 120.8(5) ?
C22 N1 Pt1 . . 122.9(4) ?
C21 N1 Pt1 . . 115.5(4) ?
C2 C1 C15 . . 118.7(6) ?
C2 C1 Pt1 . . 114.7(5) ?
C15 C1 Pt1 . . 126.6(5) ?
C1 C2 C21 . . 113.0(5) ?
C1 C2 C3 . . 123.7(6) ?
C21 C2 C3 . . 123.3(6) ?
C13 C3 C4 . . 113.3(6) ?
C13 C3 C2 . . 113.8(6) ?
C4 C3 C2 . . 131.8(6) ?
C5 C4 C3 . . 122.8(6) ?
C5 C4 H4 . . 118.6 ?
C3 C4 H4 . . 118.6 ?
C4 C5 C6 . . 122.1(6) ?
C4 C5 H5 . . 118.9 ?
C6 C5 H5 . . 118.9 ?
C14 C6 C7 . . 115.4(6) ?
C14 C6 C5 . . 113.5(6) ?
C7 C6 C5 . . 129.8(6) ?
C8 C7 C6 . . 121.9(6) ?
C8 C7 H7 . . 119.0 ?
C6 C7 H7 . . 119.0 ?
C7 C8 C9 . . 121.6(6) ?
C7 C8 H8 . . 119.2 ?
C9 C8 H8 . . 119.2 ?
C10 C9 C20 . . 114.3(6) ?
C10 C9 C8 . . 114.6(6) ?
C20 C9 C8 . . 129.8(6) ?
C9 C10 C14 . . 124.1(6) ?
C9 C10 C11 . . 123.7(7) ?
C14 C10 C11 . . 106.3(6) ?
C12 C11 C18 . . 122.6(6) ?
C12 C11 C10 . . 109.4(6) ?
C18 C11 C10 . . 120.9(6) ?
C15 C12 C11 . . 124.6(6) ?
C15 C12 C13 . . 122.2(6) ?
C11 C12 C13 . . 107.9(5) ?
C3 C13 C14 . . 124.1(6) ?
C3 C13 C12 . . 123.0(6) ?
C14 C13 C12 . . 107.0(5) ?
C6 C14 C13 . . 122.8(6) ?
C6 C14 C10 . . 121.0(6) ?
C13 C14 C10 . . 109.4(6) ?
C12 C15 C16 . . 113.3(6) ?
C12 C15 C1 . . 116.4(6) ?
C16 C15 C1 . . 129.7(6) ?
C17 C16 C15 . . 123.0(6) ?
C17 C16 H16 . . 118.5 ?
C15 C16 H16 . . 118.5 ?
C16 C17 C18 . . 121.0(6) ?
C16 C17 H17 . . 119.5 ?
C18 C17 H17 . . 119.5 ?
C11 C18 C19 . . 115.4(6) ?
C11 C18 C17 . . 113.9(6) ?
C19 C18 C17 . . 129.6(6) ?
C20 C19 C18 . . 121.3(7) ?
C20 C19 H19 . . 119.4 ?
C18 C19 H19 . . 119.4 ?
C19 C20 C9 . . 122.8(6) ?
C19 C20 H20 . . 118.6 ?
C9 C20 H20 . . 118.6 ?
N1 C21 C25 . . 119.4(6) ?
N1 C21 C2 . . 114.2(5) ?
C25 C21 C2 . . 126.3(6) ?
N1 C22 C23 . . 121.9(6) ?
N1 C22 H22 . . 119.1 ?
C23 C22 H22 . . 119.1 ?
C24 C23 C22 . . 118.2(6) ?
C24 C23 H23 . . 120.9 ?
C22 C23 H23 . . 120.9 ?
C25 C24 C23 . . 119.0(6) ?
C25 C24 H24 . . 120.5 ?
C23 C24 H24 . . 120.5 ?
C24 C25 C21 . . 120.4(6) ?
C24 C25 H25 . . 119.8 ?
C21 C25 H25 . . 119.8 ?
O1 C26 C27 . . 124.5(6) ?
O1 C26 C33 . . 115.5(6) ?
C27 C26 C33 . . 120.0(6) ?
C28 C27 C26 . . 126.3(6) ?
C28 C27 H27 . . 116.9 ?
C26 C27 H27 . . 116.9 ?
O2 C28 C27 . . 126.8(6) ?
O2 C28 C29 . . 112.9(5) ?
C27 C28 C29 . . 120.3(6) ?
C32 C29 C31 . . 109.5(6) ?
C32 C29 C30 . . 107.2(6) ?
C31 C29 C30 . . 109.6(6) ?
C32 C29 C28 . . 113.6(6) ?
C31 C29 C28 . . 108.7(5) ?
C30 C29 C28 . . 108.2(5) ?
C29 C30 H30A . . 109.5 ?
C29 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C29 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C29 C31 H31A . . 109.5 ?
C29 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C29 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C29 C32 H32A . . 109.5 ?
C29 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C29 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C35 C33 C26 . . 110.5(5) ?
C35 C33 C36 . . 110.6(6) ?
C26 C33 C36 . . 107.4(6) ?
C35 C33 C34 . . 107.4(6) ?
C26 C33 C34 . . 111.6(5) ?
C36 C33 C34 . . 109.4(6) ?
C33 C34 H34A . . 109.5 ?
C33 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C33 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C33 C35 H35A . . 109.5 ?
C33 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C33 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
C33 C36 H36A . . 109.5 ?
C33 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C33 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C15 C1 C2 C21 . . . . 176.2(5) ?
Pt1 C1 C2 C21 . . . . -2.6(7) ?
C15 C1 C2 C3 . . . . -1.8(9) ?
Pt1 C1 C2 C3 . . . . 179.4(5) ?
C1 C2 C3 C13 . . . . -10.8(9) ?
C21 C2 C3 C13 . . . . 171.4(6) ?
C1 C2 C3 C4 . . . . 155.9(7) ?
C21 C2 C3 C4 . . . . -21.9(10) ?
C13 C3 C4 C5 . . . . 7.5(9) ?
C2 C3 C4 C5 . . . . -159.2(7) ?
C3 C4 C5 C6 . . . . 1.6(11) ?
C4 C5 C6 C14 . . . . -10.5(10) ?
C4 C5 C6 C7 . . . . 156.0(7) ?
C14 C6 C7 C8 . . . . 9.8(9) ?
C5 C6 C7 C8 . . . . -156.5(7) ?
C6 C7 C8 C9 . . . . -0.1(10) ?
C7 C8 C9 C10 . . . . -9.3(10) ?
C7 C8 C9 C20 . . . . 156.8(7) ?
C20 C9 C10 C14 . . . . -159.1(6) ?
C8 C9 C10 C14 . . . . 9.2(10) ?
C20 C9 C10 C11 . . . . -9.9(10) ?
C8 C9 C10 C11 . . . . 158.4(6) ?
C9 C10 C11 C12 . . . . -152.1(7) ?
C14 C10 C11 C12 . . . . 1.7(7) ?
C9 C10 C11 C18 . . . . -0.9(10) ?
C14 C10 C11 C18 . . . . 152.8(6) ?
C18 C11 C12 C15 . . . . 2.7(10) ?
C10 C11 C12 C15 . . . . 153.2(6) ?
C18 C11 C12 C13 . . . . -151.9(6) ?
C10 C11 C12 C13 . . . . -1.3(7) ?
C4 C3 C13 C14 . . . . -7.5(9) ?
C2 C3 C13 C14 . . . . 161.7(6) ?
C4 C3 C13 C12 . . . . -157.0(6) ?
C2 C3 C13 C12 . . . . 12.2(9) ?
C15 C12 C13 C3 . . . . -1.0(10) ?
C11 C12 C13 C3 . . . . 154.3(6) ?
C15 C12 C13 C14 . . . . -154.8(6) ?
C11 C12 C13 C14 . . . . 0.4(7) ?
C7 C6 C14 C13 . . . . -157.9(6) ?
C5 C6 C14 C13 . . . . 10.6(9) ?
C7 C6 C14 C10 . . . . -10.0(9) ?
C5 C6 C14 C10 . . . . 158.5(6) ?
C3 C13 C14 C6 . . . . -1.8(10) ?
C12 C13 C14 C6 . . . . 151.7(6) ?
C3 C13 C14 C10 . . . . -152.9(6) ?
C12 C13 C14 C10 . . . . 0.6(7) ?
C9 C10 C14 C6 . . . . 0.5(10) ?
C11 C10 C14 C6 . . . . -153.1(6) ?
C9 C10 C14 C13 . . . . 152.2(7) ?
C11 C10 C14 C13 . . . . -1.4(7) ?
C11 C12 C15 C16 . . . . 8.1(9) ?
C13 C12 C15 C16 . . . . 159.2(6) ?
C11 C12 C15 C1 . . . . -163.3(6) ?
C13 C12 C15 C1 . . . . -12.2(9) ?
C2 C1 C15 C12 . . . . 13.2(8) ?
Pt1 C1 C15 C12 . . . . -168.0(4) ?
C2 C1 C15 C16 . . . . -156.5(6) ?
Pt1 C1 C15 C16 . . . . 22.3(9) ?
C12 C15 C16 C17 . . . . -9.1(9) ?
C1 C15 C16 C17 . . . . 160.9(6) ?
C15 C16 C17 C18 . . . . -0.2(10) ?
C12 C11 C18 C19 . . . . 157.4(6) ?
C10 C11 C18 C19 . . . . 10.1(9) ?
C12 C11 C18 C17 . . . . -12.0(9) ?
C10 C11 C18 C17 . . . . -159.3(6) ?
C16 C17 C18 C11 . . . . 10.7(9) ?
C16 C17 C18 C19 . . . . -156.9(7) ?
C11 C18 C19 C20 . . . . -8.3(9) ?
C17 C18 C19 C20 . . . . 159.1(7) ?
C18 C19 C20 C9 . . . . -2.8(10) ?
C10 C9 C20 C19 . . . . 11.7(10) ?
C8 C9 C20 C19 . . . . -154.3(7) ?
C22 N1 C21 C25 . . . . 5.0(9) ?
Pt1 N1 C21 C25 . . . . -164.9(5) ?
C22 N1 C21 C2 . . . . -177.2(6) ?
Pt1 N1 C21 C2 . . . . 12.9(7) ?
C1 C2 C21 N1 . . . . -6.6(8) ?
C3 C2 C21 N1 . . . . 171.4(6) ?
C1 C2 C21 C25 . . . . 171.0(6) ?
C3 C2 C21 C25 . . . . -11.0(10) ?
C21 N1 C22 C23 . . . . -1.2(10) ?
Pt1 N1 C22 C23 . . . . 167.9(5) ?
N1 C22 C23 C24 . . . . -2.2(10) ?
C22 C23 C24 C25 . . . . 1.8(10) ?
C23 C24 C25 C21 . . . . 2.0(10) ?
N1 C21 C25 C24 . . . . -5.4(9) ?
C2 C21 C25 C24 . . . . 177.1(6) ?
Pt1 O1 C26 C27 . . . . -1.6(10) ?
Pt1 O1 C26 C33 . . . . -179.7(4) ?
O1 C26 C27 C28 . . . . 0.7(12) ?
C33 C26 C27 C28 . . . . 178.6(6) ?
Pt1 O2 C28 C27 . . . . 6.1(10) ?
Pt1 O2 C28 C29 . . . . -175.4(4) ?
C26 C27 C28 O2 . . . . -3.1(12) ?
C26 C27 C28 C29 . . . . 178.5(6) ?
O2 C28 C29 C32 . . . . 164.4(6) ?
C27 C28 C29 C32 . . . . -17.0(9) ?
O2 C28 C29 C31 . . . . -73.5(7) ?
C27 C28 C29 C31 . . . . 105.1(7) ?
O2 C28 C29 C30 . . . . 45.5(7) ?
C27 C28 C29 C30 . . . . -135.9(7) ?
O1 C26 C33 C35 . . . . -18.0(8) ?
C27 C26 C33 C35 . . . . 163.8(6) ?
O1 C26 C33 C36 . . . . 102.7(7) ?
C27 C26 C33 C36 . . . . -75.4(8) ?
O1 C26 C33 C34 . . . . -137.4(6) ?
C27 C26 C33 C34 . . . . 44.4(9) ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 1034421'
_audit_update_record             
;
2014-12-17 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            corpyIrppz2
_chemical_formula_moiety         'C43 H26 Ir N5, C H2 Cl2'
_chemical_formula_sum            'C44 H28 Cl2 Ir N5'
_chemical_formula_iupac          ?
_chemical_formula_weight         889.81

_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                   10.6157(8)
_cell_length_b                   13.0592(10)
_cell_length_c                   13.6102(10)
_cell_angle_alpha                110.6380(10)
_cell_angle_beta                 104.5780(11)
_cell_angle_gamma                91.2460(11)
_cell_volume                     1696.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9883
_cell_measurement_theta_min      2.2163
_cell_measurement_theta_max      30.4628
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.366
_exptl_crystal_size_mid          0.359
_exptl_crystal_size_min          0.276
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             876

_exptl_absorpt_coefficient_mu    4.136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2014/4'
_exptl_absorpt_correction_T_min  0.30
_exptl_absorpt_correction_T_max  0.40

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'

_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            42296
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_full        30.56
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
;

_reflns_number_total             10228
_reflns_number_gt                9821
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0164
_refine_ls_wR_factor_gt          0.0395
_refine_ls_wR_factor_ref         0.0399
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_number_reflns         10228
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0189P)²+1.2460P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.102
_refine_diff_density_min         -1.238
_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'
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'
Ir Ir -1.4442 7.9887 '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'

_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_cell_refinement       'APEX2 v2014.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXTL XS 2013/1 (Bruker AXS)'
_computing_structure_refinement  'SHELXTL XL 2014/6 (Bruker AXS)'
_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_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.42290(18) 0.36776(14) 0.47671(14) 0.0189(3) Uani d . . . 1 . .
H H1 0.4903 0.4062 0.464 0.023 Uiso calc U . R 1 . .
C C2 0.3837(2) 0.40203(16) 0.57348(15) 0.0254(4) Uani d . . . 1 . .
H H2 0.4183 0.4663 0.637 0.03 Uiso calc U . R 1 . .
C C3 0.28489(19) 0.32280(16) 0.55661(14) 0.0230(4) Uani d . . . 1 . .
H H3 0.2376 0.3221 0.6071 0.028 Uiso calc U . R 1 . .
C C4 0.17886(16) 0.14733(14) 0.39193(14) 0.0166(3) Uani d . . . 1 . .
C C5 0.08632(18) 0.11264(17) 0.43365(16) 0.0238(4) Uani d . . . 1 . .
H H5 0.0821 0.1526 0.5059 0.029 Uiso calc U . R 1 . .
C C6 0.00029(19) 0.01802(19) 0.36686(19) 0.0300(4) Uani d . . . 1 . .
H H6 -0.0641 -0.0075 0.3931 0.036 Uiso calc U . R 1 . .
C C7 0.00859(19) -0.03931(17) 0.26156(18) 0.0289(4) Uani d . . . 1 . .
H H7 -0.0507 -0.1038 0.2159 0.035 Uiso calc U . R 1 . .
C C8 0.10374(18) -0.00278(15) 0.22226(16) 0.0220(3) Uani d . . . 1 . .
H H8 0.1078 -0.0434 0.1501 0.026 Uiso calc U . R 1 . .
C C9 0.19316(16) 0.09220(13) 0.28670(14) 0.0154(3) Uani d . . . 1 . .
C C10 0.46388(15) 0.07001(12) 0.29548(13) 0.0128(3) Uani d . . . 1 . .
C C11 0.52952(16) 0.07040(13) 0.39925(13) 0.0159(3) Uani d . . . 1 . .
H H11 0.513 0.1229 0.4622 0.019 Uiso calc U . R 1 . .
C C12 0.61840(17) -0.00446(14) 0.41211(14) 0.0191(3) Uani d . . . 1 . .
H H12 0.6614 -0.0019 0.4833 0.023 Uiso calc U . R 1 . .
C C13 0.64442(17) -0.08257(14) 0.32180(15) 0.0204(3) Uani d . . . 1 . .
H H13 0.7069 -0.1317 0.3314 0.025 Uiso calc U . R 1 . .
C C14 0.57863(17) -0.08878(13) 0.21711(14) 0.0181(3) Uani d . . . 1 . .
H H14 0.595 -0.142 0.1545 0.022 Uiso calc U . R 1 . .
C C15 0.48834(16) -0.01498(13) 0.20664(13) 0.0142(3) Uani d . . . 1 . .
C C16 0.39217(17) -0.09519(13) -0.00051(14) 0.0180(3) Uani d . . . 1 . .
H H16 0.4388 -0.1568 -0.0223 0.022 Uiso calc U . R 1 . .
C C17 0.29343(18) -0.06421(14) -0.06819(14) 0.0193(3) Uani d . . . 1 . .
H H17 0.2587 -0.0997 -0.1451 0.023 Uiso calc U . R 1 . .
C C18 0.25507(17) 0.03058(14) 0.00034(13) 0.0167(3) Uani d . . . 1 . .
H H18 0.1885 0.071 -0.0233 0.02 Uiso calc U . R 1 . .
C C19 0.07926(16) 0.24000(14) 0.14827(13) 0.0156(3) Uani d . . . 1 . .
H H19 0.0409 0.1972 0.1794 0.019 Uiso calc U . R 1 . .
C C20 -0.00249(17) 0.27742(15) 0.07504(14) 0.0184(3) Uani d . . . 1 . .
H H20 -0.095 0.2605 0.0561 0.022 Uiso calc U . R 1 . .
C C21 0.05399(17) 0.34032(16) 0.02989(14) 0.0208(3) Uani d . . . 1 . .
H H21 0.0007 0.3663 -0.0216 0.025 Uiso calc U . R 1 . .
C C22 0.18931(17) 0.36460(14) 0.06103(14) 0.0180(3) Uani d . . . 1 . .
H H22 0.229 0.408 0.0312 0.022 Uiso calc U . R 1 . .
C C23 0.26786(15) 0.32551(13) 0.13627(12) 0.0134(3) Uani d . . . 1 . .
C C24 0.41166(15) 0.34011(12) 0.16898(12) 0.0127(3) Uani d . . . 1 . .
C C25 0.47219(15) 0.27300(12) 0.22523(12) 0.0117(3) Uani d . . . 1 . .
C C26 0.61569(15) 0.28201(12) 0.25685(12) 0.0126(3) Uani d . . . 1 . .
C C27 0.70437(16) 0.25401(13) 0.34059(13) 0.0155(3) Uani d . . . 1 . .
H H27 0.6697 0.21 0.3725 0.019 Uiso calc U . R 1 . .
C C28 0.83875(16) 0.28884(14) 0.37649(14) 0.0171(3) Uani d . . . 1 . .
H H28 0.8925 0.2667 0.4309 0.021 Uiso calc U . R 1 . .
C C29 0.89844(16) 0.35738(14) 0.33347(14) 0.0169(3) Uani d . . . 1 . .
C C30 0.81487(16) 0.37280(13) 0.24584(13) 0.0150(3) Uani d . . . 1 . .
C C31 0.67847(15) 0.33619(12) 0.20862(12) 0.0127(3) Uani d . . . 1 . .
C C32 0.61554(16) 0.40369(13) 0.15347(12) 0.0133(3) Uani d . . . 1 . .
C C33 0.48560(16) 0.41978(13) 0.14363(12) 0.0137(3) Uani d . . . 1 . .
C C34 0.45589(17) 0.52303(13) 0.13084(13) 0.0166(3) Uani d . . . 1 . .
H H34 0.3673 0.538 0.1178 0.02 Uiso calc U . R 1 . .
C C35 0.55171(17) 0.60102(14) 0.13692(14) 0.0180(3) Uani d . . . 1 . .
H H35 0.526 0.6667 0.1269 0.022 Uiso calc U . R 1 . .
C C36 0.68832(17) 0.58583(13) 0.15785(13) 0.0165(3) Uani d . . . 1 . .
C C37 0.71333(16) 0.48307(13) 0.15981(13) 0.0147(3) Uani d . . . 1 . .
C C38 0.83627(16) 0.46313(13) 0.21502(13) 0.0155(3) Uani d . . . 1 . .
C C39 1.02211(17) 0.42824(15) 0.37848(15) 0.0206(3) Uani d . . . 1 . .
H H39 1.0905 0.4141 0.4305 0.025 Uiso calc U . R 1 . .
C C40 1.04341(17) 0.51606(15) 0.34774(15) 0.0213(3) Uani d . . . 1 . .
H H40 1.1261 0.5603 0.3794 0.026 Uiso calc U . R 1 . .
C C41 0.94360(17) 0.54268(14) 0.26878(14) 0.0177(3) Uani d . . . 1 . .
C C42 0.92590(18) 0.64518(14) 0.25146(14) 0.0199(3) Uani d . . . 1 . .
H H42 0.9992 0.6998 0.2766 0.024 Uiso calc U . R 1 . .
C C43 0.80476(18) 0.66570(14) 0.19922(14) 0.0187(3) Uani d . . . 1 . .
H H43 0.7976 0.7344 0.1901 0.022 Uiso calc U . R 1 . .
C C44 0.3129(3) 0.80761(19) 0.28570(18) 0.0366(5) Uani d . . . 1 . .
H H44A 0.4058 0.8406 0.3127 0.044 Uiso calc U . R 1 . .
H H44B 0.2587 0.8672 0.3103 0.044 Uiso calc U . R 1 . .
Cl Cl1 0.26710(5) 0.75031(4) 0.14165(4) 0.03016(10) Uani d . . . 1 . .
Cl Cl2 0.29299(6) 0.70823(5) 0.34175(5) 0.04099(13) Uani d . . . 1 . .
Ir Ir1 0.33925(2) 0.17093(2) 0.25197(2) 0.01047(2) Uani d . . . 1 . .
N N1 0.35173(14) 0.27347(11) 0.40543(11) 0.0139(2) Uani d . . . 1 . .
N N2 0.26696(14) 0.24561(12) 0.45487(11) 0.0160(3) Uani d . . . 1 . .
N N3 0.32592(13) 0.05563(11) 0.10377(11) 0.0131(2) Uani d . . . 1 . .
N N4 0.41042(14) -0.02164(11) 0.10272(11) 0.0138(2) Uani d . . . 1 . .
N N5 0.21096(13) 0.26156(11) 0.17750(11) 0.0129(2) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.333(2) ?
C1 C2 . 1.406(2) ?
C1 H1 . 0.95 ?
C2 C3 . 1.374(3) ?
C2 H2 . 0.95 ?
C3 N2 . 1.358(2) ?
C3 H3 . 0.95 ?
C4 C5 . 1.391(2) ?
C4 C9 . 1.407(2) ?
C4 N2 . 1.423(2) ?
C5 C6 . 1.389(3) ?
C5 H5 . 0.95 ?
C6 C7 . 1.390(3) ?
C6 H6 . 0.95 ?
C7 C8 . 1.402(3) ?
C7 H7 . 0.95 ?
C8 C9 . 1.404(2) ?
C8 H8 . 0.95 ?
C9 Ir1 . 2.0804(16) ?
C10 C11 . 1.407(2) ?
C10 C15 . 1.409(2) ?
C10 Ir1 . 2.0173(16) ?
C11 C12 . 1.398(2) ?
C11 H11 . 0.95 ?
C12 C13 . 1.388(3) ?
C12 H12 . 0.95 ?
C13 C14 . 1.393(2) ?
C13 H13 . 0.95 ?
C14 C15 . 1.391(2) ?
C14 H14 . 0.95 ?
C15 N4 . 1.419(2) ?
C16 N4 . 1.356(2) ?
C16 C17 . 1.381(2) ?
C16 H16 . 0.95 ?
C17 C18 . 1.403(2) ?
C17 H17 . 0.95 ?
C18 N3 . 1.336(2) ?
C18 H18 . 0.95 ?
C19 N5 . 1.348(2) ?
C19 C20 . 1.383(2) ?
C19 H19 . 0.95 ?
C20 C21 . 1.390(2) ?
C20 H20 . 0.95 ?
C21 C22 . 1.387(2) ?
C21 H21 . 0.95 ?
C22 C23 . 1.401(2) ?
C22 H22 . 0.95 ?
C23 N5 . 1.362(2) ?
C23 C24 . 1.466(2) ?
C24 C25 . 1.420(2) ?
C24 C33 . 1.474(2) ?
C25 C26 . 1.465(2) ?
C25 Ir1 . 2.1023(15) ?
C26 C31 . 1.379(2) ?
C26 C27 . 1.445(2) ?
C27 C28 . 1.395(2) ?
C27 H27 . 0.95 ?
C28 C29 . 1.441(2) ?
C28 H28 . 0.95 ?
C29 C30 . 1.376(2) ?
C29 C39 . 1.448(2) ?
C30 C38 . 1.416(2) ?
C30 C31 . 1.418(2) ?
C31 C32 . 1.424(2) ?
C32 C33 . 1.380(2) ?
C32 C37 . 1.416(2) ?
C33 C34 . 1.451(2) ?
C34 C35 . 1.390(2) ?
C34 H34 . 0.95 ?
C35 C36 . 1.438(2) ?
C35 H35 . 0.95 ?
C36 C37 . 1.382(2) ?
C36 C43 . 1.453(2) ?
C37 C38 . 1.412(2) ?
C38 C41 . 1.381(2) ?
C39 C40 . 1.384(3) ?
C39 H39 . 0.95 ?
C40 C41 . 1.451(3) ?
C40 H40 . 0.95 ?
C41 C42 . 1.447(2) ?
C42 C43 . 1.386(3) ?
C42 H42 . 0.95 ?
C43 H43 . 0.95 ?
C44 Cl2 . 1.755(2) ?
C44 Cl1 . 1.764(2) ?
C44 H44A . 0.99 ?
C44 H44B . 0.99 ?
Ir1 N1 . 2.0137(13) ?
Ir1 N3 . 2.0154(13) ?
Ir1 N5 . 2.1222(13) ?
N1 N2 . 1.3632(18) ?
N3 N4 . 1.3633(18) ?

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
N1 C1 C2 . . 110.12(16) ?
N1 C1 H1 . . 124.9 ?
C2 C1 H1 . . 124.9 ?
C3 C2 C1 . . 105.37(16) ?
C3 C2 H2 . . 127.3 ?
C1 C2 H2 . . 127.3 ?
N2 C3 C2 . . 107.80(16) ?
N2 C3 H3 . . 126.1 ?
C2 C3 H3 . . 126.1 ?
C5 C4 C9 . . 124.56(17) ?
C5 C4 N2 . . 120.98(16) ?
C9 C4 N2 . . 114.45(14) ?
C6 C5 C4 . . 118.21(18) ?
C6 C5 H5 . . 120.9 ?
C4 C5 H5 . . 120.9 ?
C5 C6 C7 . . 119.88(17) ?
C5 C6 H6 . . 120.1 ?
C7 C6 H6 . . 120.1 ?
C6 C7 C8 . . 120.53(18) ?
C6 C7 H7 . . 119.7 ?
C8 C7 H7 . . 119.7 ?
C7 C8 C9 . . 121.74(18) ?
C7 C8 H8 . . 119.1 ?
C9 C8 H8 . . 119.1 ?
C8 C9 C4 . . 115.06(15) ?
C8 C9 Ir1 . . 131.33(13) ?
C4 C9 Ir1 . . 113.54(12) ?
C11 C10 C15 . . 115.10(14) ?
C11 C10 Ir1 . . 130.74(12) ?
C15 C10 Ir1 . . 114.16(11) ?
C12 C11 C10 . . 121.74(15) ?
C12 C11 H11 . . 119.1 ?
C10 C11 H11 . . 119.1 ?
C13 C12 C11 . . 120.63(16) ?
C13 C12 H12 . . 119.7 ?
C11 C12 H12 . . 119.7 ?
C12 C13 C14 . . 119.83(16) ?
C12 C13 H13 . . 120.1 ?
C14 C13 H13 . . 120.1 ?
C15 C14 C13 . . 118.28(16) ?
C15 C14 H14 . . 120.9 ?
C13 C14 H14 . . 120.9 ?
C14 C15 C10 . . 124.21(15) ?
C14 C15 N4 . . 121.49(14) ?
C10 C15 N4 . . 114.30(14) ?
N4 C16 C17 . . 107.46(15) ?
N4 C16 H16 . . 126.3 ?
C17 C16 H16 . . 126.3 ?
C16 C17 C18 . . 105.60(15) ?
C16 C17 H17 . . 127.2 ?
C18 C17 H17 . . 127.2 ?
N3 C18 C17 . . 109.97(15) ?
N3 C18 H18 . . 125.0 ?
C17 C18 H18 . . 125.0 ?
N5 C19 C20 . . 122.96(15) ?
N5 C19 H19 . . 118.5 ?
C20 C19 H19 . . 118.5 ?
C19 C20 C21 . . 118.37(16) ?
C19 C20 H20 . . 120.8 ?
C21 C20 H20 . . 120.8 ?
C22 C21 C20 . . 119.05(16) ?
C22 C21 H21 . . 120.5 ?
C20 C21 H21 . . 120.5 ?
C21 C22 C23 . . 120.40(15) ?
C21 C22 H22 . . 119.8 ?
C23 C22 H22 . . 119.8 ?
N5 C23 C22 . . 119.72(14) ?
N5 C23 C24 . . 115.37(13) ?
C22 C23 C24 . . 124.70(14) ?
C25 C24 C23 . . 115.63(13) ?
C25 C24 C33 . . 123.46(14) ?
C23 C24 C33 . . 120.90(14) ?
C24 C25 C26 . . 117.81(13) ?
C24 C25 Ir1 . . 114.06(11) ?
C26 C25 Ir1 . . 128.13(11) ?
C31 C26 C27 . . 113.45(14) ?
C31 C26 C25 . . 116.14(14) ?
C27 C26 C25 . . 130.00(14) ?
C28 C27 C26 . . 122.77(15) ?
C28 C27 H27 . . 118.6 ?
C26 C27 H27 . . 118.6 ?
C27 C28 C29 . . 121.93(15) ?
C27 C28 H28 . . 119.0 ?
C29 C28 H28 . . 119.0 ?
C30 C29 C28 . . 114.04(15) ?
C30 C29 C39 . . 114.30(15) ?
C28 C29 C39 . . 130.53(16) ?
C29 C30 C38 . . 122.90(15) ?
C29 C30 C31 . . 123.48(15) ?
C38 C30 C31 . . 108.13(14) ?
C26 C31 C30 . . 123.51(15) ?
C26 C31 C32 . . 123.21(14) ?
C30 C31 C32 . . 107.85(14) ?
C33 C32 C37 . . 123.98(15) ?
C33 C32 C31 . . 122.33(14) ?
C37 C32 C31 . . 107.58(14) ?
C32 C33 C34 . . 113.22(14) ?
C32 C33 C24 . . 113.45(14) ?
C34 C33 C24 . . 132.14(15) ?
C35 C34 C33 . . 122.70(16) ?
C35 C34 H34 . . 118.6 ?
C33 C34 H34 . . 118.6 ?
C34 C35 C36 . . 122.35(15) ?
C34 C35 H35 . . 118.8 ?
C36 C35 H35 . . 118.8 ?
C37 C36 C35 . . 114.06(15) ?
C37 C36 C43 . . 113.97(16) ?
C35 C36 C43 . . 130.56(16) ?
C36 C37 C38 . . 122.71(15) ?
C36 C37 C32 . . 123.17(15) ?
C38 C37 C32 . . 108.51(14) ?
C41 C38 C37 . . 123.61(15) ?
C41 C38 C30 . . 123.22(16) ?
C37 C38 C30 . . 107.89(14) ?
C40 C39 C29 . . 121.81(17) ?
C40 C39 H39 . . 119.1 ?
C29 C39 H39 . . 119.1 ?
C39 C40 C41 . . 122.16(16) ?
C39 C40 H40 . . 118.9 ?
C41 C40 H40 . . 118.9 ?
C38 C41 C42 . . 114.19(16) ?
C38 C41 C40 . . 113.85(15) ?
C42 C41 C40 . . 130.82(16) ?
C43 C42 C41 . . 121.72(15) ?
C43 C42 H42 . . 119.1 ?
C41 C42 H42 . . 119.1 ?
C42 C43 C36 . . 122.32(15) ?
C42 C43 H43 . . 118.8 ?
C36 C43 H43 . . 118.8 ?
Cl2 C44 Cl1 . . 111.72(12) ?
Cl2 C44 H44A . . 109.3 ?
Cl1 C44 H44A . . 109.3 ?
Cl2 C44 H44B . . 109.3 ?
Cl1 C44 H44B . . 109.3 ?
H44A C44 H44B . . 107.9 ?
N1 Ir1 N3 . . 174.20(5) ?
N1 Ir1 C10 . . 95.82(6) ?
N3 Ir1 C10 . . 79.92(6) ?
N1 Ir1 C9 . . 79.18(6) ?
N3 Ir1 C9 . . 96.72(6) ?
C10 Ir1 C9 . . 88.96(6) ?
N1 Ir1 C25 . . 95.05(6) ?
N3 Ir1 C25 . . 89.52(5) ?
C10 Ir1 C25 . . 98.67(6) ?
C9 Ir1 C25 . . 170.90(6) ?
N1 Ir1 N5 . . 94.28(5) ?
N3 Ir1 N5 . . 90.13(5) ?
C10 Ir1 N5 . . 169.71(6) ?
C9 Ir1 N5 . . 94.84(6) ?
C25 Ir1 N5 . . 78.48(6) ?
C1 N1 N2 . . 106.66(13) ?
C1 N1 Ir1 . . 136.77(12) ?
N2 N1 Ir1 . . 116.55(10) ?
C3 N2 N1 . . 110.04(14) ?
C3 N2 C4 . . 133.67(15) ?
N1 N2 C4 . . 116.27(13) ?
C18 N3 N4 . . 106.64(13) ?
C18 N3 Ir1 . . 137.99(12) ?
N4 N3 Ir1 . . 115.37(10) ?
C16 N4 N3 . . 110.33(13) ?
C16 N4 C15 . . 133.74(14) ?
N3 N4 C15 . . 115.66(13) ?
C19 N5 C23 . . 119.45(14) ?
C19 N5 Ir1 . . 123.39(11) ?
C23 N5 Ir1 . . 115.35(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1 C2 C3 . . . . 0.1(2) ?
C1 C2 C3 N2 . . . . 0.1(2) ?
C9 C4 C5 C6 . . . . -1.0(3) ?
N2 C4 C5 C6 . . . . 177.90(16) ?
C4 C5 C6 C7 . . . . 0.2(3) ?
C5 C6 C7 C8 . . . . 0.4(3) ?
C6 C7 C8 C9 . . . . -0.2(3) ?
C7 C8 C9 C4 . . . . -0.5(3) ?
C7 C8 C9 Ir1 . . . . -177.38(14) ?
C5 C4 C9 C8 . . . . 1.2(2) ?
N2 C4 C9 C8 . . . . -177.82(15) ?
C5 C4 C9 Ir1 . . . . 178.59(14) ?
N2 C4 C9 Ir1 . . . . -0.40(18) ?
C15 C10 C11 C12 . . . . 3.8(2) ?
Ir1 C10 C11 C12 . . . . -176.50(12) ?
C10 C11 C12 C13 . . . . -0.3(3) ?
C11 C12 C13 C14 . . . . -1.9(3) ?
C12 C13 C14 C15 . . . . 0.3(3) ?
C13 C14 C15 C10 . . . . 3.6(2) ?
C13 C14 C15 N4 . . . . -175.17(15) ?
C11 C10 C15 C14 . . . . -5.5(2) ?
Ir1 C10 C15 C14 . . . . 174.69(13) ?
C11 C10 C15 N4 . . . . 173.31(13) ?
Ir1 C10 C15 N4 . . . . -6.48(17) ?
N4 C16 C17 C18 . . . . -0.04(19) ?
C16 C17 C18 N3 . . . . -0.2(2) ?
N5 C19 C20 C21 . . . . -0.2(3) ?
C19 C20 C21 C22 . . . . -1.0(3) ?
C20 C21 C22 C23 . . . . 0.5(3) ?
C21 C22 C23 N5 . . . . 1.2(2) ?
C21 C22 C23 C24 . . . . 175.70(16) ?
N5 C23 C24 C25 . . . . 9.1(2) ?
C22 C23 C24 C25 . . . . -165.60(15) ?
N5 C23 C24 C33 . . . . -171.05(13) ?
C22 C23 C24 C33 . . . . 14.2(2) ?
C23 C24 C25 C26 . . . . 178.21(13) ?
C33 C24 C25 C26 . . . . -1.6(2) ?
C23 C24 C25 Ir1 . . . . -1.60(17) ?
C33 C24 C25 Ir1 . . . . 178.55(11) ?
C24 C25 C26 C31 . . . . -13.9(2) ?
Ir1 C25 C26 C31 . . . . 165.90(11) ?
C24 C25 C26 C27 . . . . 158.17(16) ?
Ir1 C25 C26 C27 . . . . -22.1(2) ?
C31 C26 C27 C28 . . . . 6.3(2) ?
C25 C26 C27 C28 . . . . -165.88(16) ?
C26 C27 C28 C29 . . . . 1.1(3) ?
C27 C28 C29 C30 . . . . -7.8(2) ?
C27 C28 C29 C39 . . . . 159.22(18) ?
C28 C29 C30 C38 . . . . 157.88(15) ?
C39 C29 C30 C38 . . . . -11.3(2) ?
C28 C29 C30 C31 . . . . 7.2(2) ?
C39 C29 C30 C31 . . . . -162.02(15) ?
C27 C26 C31 C30 . . . . -7.1(2) ?
C25 C26 C31 C30 . . . . 166.22(14) ?
C27 C26 C31 C32 . . . . -157.94(14) ?
C25 C26 C31 C32 . . . . 15.4(2) ?
C29 C30 C31 C26 . . . . 0.4(2) ?
C38 C30 C31 C26 . . . . -154.00(15) ?
C29 C30 C31 C32 . . . . 154.99(15) ?
C38 C30 C31 C32 . . . . 0.61(17) ?
C26 C31 C32 C33 . . . . -0.3(2) ?
C30 C31 C32 C33 . . . . -154.97(15) ?
C26 C31 C32 C37 . . . . 153.15(15) ?
C30 C31 C32 C37 . . . . -1.54(17) ?
C37 C32 C33 C34 . . . . 5.0(2) ?
C31 C32 C33 C34 . . . . 154.08(15) ?
C37 C32 C33 C24 . . . . -164.01(14) ?
C31 C32 C33 C24 . . . . -15.0(2) ?
C25 C24 C33 C32 . . . . 15.9(2) ?
C23 C24 C33 C32 . . . . -163.97(14) ?
C25 C24 C33 C34 . . . . -150.50(17) ?
C23 C24 C33 C34 . . . . 29.7(2) ?
C32 C33 C34 C35 . . . . -4.9(2) ?
C24 C33 C34 C35 . . . . 161.52(16) ?
C33 C34 C35 C36 . . . . -0.8(3) ?
C34 C35 C36 C37 . . . . 6.4(2) ?
C34 C35 C36 C43 . . . . -159.00(17) ?
C35 C36 C37 C38 . . . . -156.92(15) ?
C43 C36 C37 C38 . . . . 11.0(2) ?
C35 C36 C37 C32 . . . . -6.4(2) ?
C43 C36 C37 C32 . . . . 161.52(15) ?
C33 C32 C37 C36 . . . . 0.7(2) ?
C31 C32 C37 C36 . . . . -152.21(15) ?
C33 C32 C37 C38 . . . . 154.79(15) ?
C31 C32 C37 C38 . . . . 1.90(17) ?
C36 C37 C38 C41 . . . . -2.2(3) ?
C32 C37 C38 C41 . . . . -156.48(15) ?
C36 C37 C38 C30 . . . . 152.73(15) ?
C32 C37 C38 C30 . . . . -1.53(18) ?
C29 C30 C38 C41 . . . . 1.1(3) ?
C31 C30 C38 C41 . . . . 155.63(15) ?
C29 C30 C38 C37 . . . . -154.00(15) ?
C31 C30 C38 C37 . . . . 0.56(18) ?
C30 C29 C39 C40 . . . . 10.7(2) ?
C28 C29 C39 C40 . . . . -156.31(18) ?
C29 C39 C40 C41 . . . . 0.0(3) ?
C37 C38 C41 C42 . . . . -8.2(2) ?
C30 C38 C41 C42 . . . . -159.39(15) ?
C37 C38 C41 C40 . . . . 160.98(15) ?
C30 C38 C41 C40 . . . . 9.8(2) ?
C39 C40 C41 C38 . . . . -10.2(2) ?
C39 C40 C41 C42 . . . . 156.74(18) ?
C38 C41 C42 C43 . . . . 9.3(2) ?
C40 C41 C42 C43 . . . . -157.55(18) ?
C41 C42 C43 C36 . . . . -0.5(3) ?
C37 C36 C43 C42 . . . . -9.6(2) ?
C35 C36 C43 C42 . . . . 155.78(17) ?
C2 C1 N1 N2 . . . . -0.3(2) ?
C2 C1 N1 Ir1 . . . . 178.72(13) ?
C2 C3 N2 N1 . . . . -0.2(2) ?
C2 C3 N2 C4 . . . . -178.53(17) ?
C1 N1 N2 C3 . . . . 0.32(19) ?
Ir1 N1 N2 C3 . . . . -178.91(11) ?
C1 N1 N2 C4 . . . . 178.94(14) ?
Ir1 N1 N2 C4 . . . . -0.30(18) ?
C5 C4 N2 C3 . . . . -0.4(3) ?
C9 C4 N2 C3 . . . . 178.65(17) ?
C5 C4 N2 N1 . . . . -178.57(15) ?
C9 C4 N2 N1 . . . . 0.5(2) ?
C17 C18 N3 N4 . . . . 0.41(18) ?
C17 C18 N3 Ir1 . . . . -179.49(13) ?
C17 C16 N4 N3 . . . . 0.30(19) ?
C17 C16 N4 C15 . . . . 173.79(17) ?
C18 N3 N4 C16 . . . . -0.44(18) ?
Ir1 N3 N4 C16 . . . . 179.48(11) ?
C18 N3 N4 C15 . . . . -175.23(13) ?
Ir1 N3 N4 C15 . . . . 4.70(16) ?
C14 C15 N4 C16 . . . . 6.8(3) ?
C10 C15 N4 C16 . . . . -172.03(17) ?
C14 C15 N4 N3 . . . . -179.93(14) ?
C10 C15 N4 N3 . . . . 1.20(19) ?
C20 C19 N5 C23 . . . . 1.9(2) ?
C20 C19 N5 Ir1 . . . . -162.09(13) ?
C22 C23 N5 C19 . . . . -2.4(2) ?
C24 C23 N5 C19 . . . . -177.36(14) ?
C22 C23 N5 Ir1 . . . . 162.86(12) ?
C24 C23 N5 Ir1 . . . . -12.13(17) ?



