# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_shelx
_audit_block_doi                 10.5517/cc1439zj
_database_code_depnum_ccdc_archive 'CCDC 1045877'
_audit_update_record             
;
2015-01-28 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H62 Cl2 F6 Ir N4 O2 P'
_chemical_formula_weight         1267.19

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'
F F 0.0171 0.0103 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.6303(2)
_cell_length_b                   21.0524(5)
_cell_length_c                   12.4988(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.553(2)
_cell_angle_gamma                90
_cell_volume                     2791.77(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4411
_cell_measurement_theta_min      3.2490
_cell_measurement_theta_max      24.0470

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             1280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.009
_exptl_absorpt_coefficient_mu    2.582
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_detector_area_resol_mean 16.1852
_diffrn_reflns_number            21299
_diffrn_reflns_av_unetI/netI     0.1045
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.116
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_point_group_measured_fraction_full 0.850
_reflns_number_total             10249
_reflns_number_gt                8244
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.638
_reflns_Friedel_fraction_max     0.673
_reflns_Friedel_fraction_full    0.694

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'CrysAlis CCD, Oxford Diffraction Ltd.,Version 1.171.35.11'
_computing_cell_refinement       
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.35.11'
_computing_data_reduction        
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.35.11'

_computing_structure_solution    'SIR-97_(Altomare & al., 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY 3.3(CCDC, 2014)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0565P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0040(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 2717 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.031(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10249
_refine_ls_number_parameters     683
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1272
_refine_ls_wR_factor_gt          0.0995
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C61 C 0.2331(14) 0.2613(8) 0.5526(15) 0.052(4) Uani 1 1 d . . . . .
H61A H 0.2302 0.2837 0.6220 0.062 Uiso 1 1 calc R U . . .
H61B H 0.2414 0.2153 0.5679 0.062 Uiso 1 1 calc R U . . .
Cl1 Cl 0.0913(7) 0.2746(3) 0.4770(8) 0.133(3) Uani 1 1 d . . . . .
Cl2 Cl 0.3642(6) 0.2866(4) 0.4891(6) 0.136(4) Uani 1 1 d . . . . .
P1 P 0.8352(5) 0.4210(3) 1.1860(5) 0.0727(18) Uani 1 1 d . . . . .
F1 F 0.9511(13) 0.3908(8) 1.1433(17) 0.150(8) Uani 1 1 d . . . . .
F2 F 0.7164(14) 0.4570(11) 1.2337(15) 0.153(8) Uani 1 1 d . . . . .
F3 F 0.7512(17) 0.3692(11) 1.1364(12) 0.174(10) Uani 1 1 d . . . . .
F4 F 0.9150(12) 0.4790(7) 1.2315(12) 0.105(5) Uani 1 1 d . . . . .
F5 F 0.8071(15) 0.4618(10) 1.0823(13) 0.139(7) Uani 1 1 d . . . . .
F6 F 0.851(2) 0.3853(10) 1.2906(14) 0.147(8) Uani 1 1 d . . . . .
Ir1 Ir 0.36357(4) 0.29666(3) 0.94900(3) 0.01836(14) Uani 1 1 d . . . . .
N1 N 0.4720(11) 0.3624(5) 0.8768(9) 0.023(2) Uani 1 1 d . . . . .
N2 N 0.2390(9) 0.2292(5) 0.9950(8) 0.022(2) Uani 1 1 d . . . . .
N3 N 0.4996(9) 0.2666(4) 1.0730(8) 0.018(2) Uani 1 1 d . . . . .
N4 N 0.3325(9) 0.3586(5) 1.0809(8) 0.016(2) Uani 1 1 d . . . . .
O1 O 0.8611(9) 0.6188(5) 0.4952(8) 0.036(2) Uani 1 1 d . . . . .
O2 O -0.4132(8) 0.0060(4) 1.0252(8) 0.031(2) Uani 1 1 d . . . . .
C1 C 0.5964(11) 0.3734(7) 0.9005(11) 0.027(3) Uani 1 1 d . . . . .
H1 H 0.6371 0.3520 0.9599 0.032 Uiso 1 1 calc R U . . .
C2 C 0.6658(11) 0.4145(6) 0.8420(11) 0.025(3) Uani 1 1 d . . . . .
H2 H 0.7529 0.4206 0.8606 0.030 Uiso 1 1 calc R U . . .
C3 C 0.6082(12) 0.4468(6) 0.7559(11) 0.024(3) Uani 1 1 d . . . . .
C4 C 0.4825(14) 0.4364(7) 0.7328(11) 0.025(3) Uani 1 1 d . . . . .
H4 H 0.4405 0.4587 0.6751 0.031 Uiso 1 1 calc R U . . .
C5 C 0.4155(13) 0.3943(7) 0.7912(11) 0.022(3) Uani 1 1 d . . . . .
C6 C 0.2787(11) 0.3794(6) 0.7725(10) 0.021(3) Uani 1 1 d . . . . .
C7 C 0.2030(12) 0.4095(6) 0.6948(11) 0.025(3) Uani 1 1 d . . . . .
H7 H 0.2374 0.4403 0.6494 0.031 Uiso 1 1 calc R U . . .
C8 C 0.0763(13) 0.3944(7) 0.6838(11) 0.033(3) Uani 1 1 d . . . . .
H8 H 0.0224 0.4153 0.6315 0.039 Uiso 1 1 calc R U . . .
C9 C 0.0293(12) 0.3491(7) 0.7490(11) 0.033(3) Uani 1 1 d . . . . .
H9 H -0.0574 0.3382 0.7404 0.040 Uiso 1 1 calc R U . . .
C10 C 0.1035(11) 0.3196(6) 0.8251(10) 0.026(3) Uani 1 1 d . . . . .
H10 H 0.0671 0.2885 0.8688 0.032 Uiso 1 1 calc R U . . .
C11 C 0.2338(11) 0.3332(6) 0.8422(10) 0.022(3) Uani 1 1 d . . . . .
C12 C 0.6801(12) 0.4916(7) 0.6875(11) 0.027(3) Uani 1 1 d . . . . .
C13 C 0.6842(13) 0.5572(7) 0.7128(12) 0.024(3) Uani 1 1 d . . . . .
C14 C 0.7468(14) 0.5970(8) 0.6453(14) 0.030(4) Uani 1 1 d . . . . .
H14 H 0.7522 0.6411 0.6611 0.037 Uiso 1 1 calc R U . . .
C15 C 0.8021(11) 0.5735(6) 0.5544(11) 0.025(3) Uani 1 1 d . . . . .
C16 C 0.7970(12) 0.5099(6) 0.5296(11) 0.025(3) Uani 1 1 d . . . . .
H16 H 0.8358 0.4944 0.4684 0.030 Uiso 1 1 calc R U . . .
C17 C 0.7335(12) 0.4679(6) 0.5960(11) 0.025(3) Uani 1 1 d . . . . .
C18 C 0.6295(13) 0.5830(7) 0.8100(12) 0.035(4) Uani 1 1 d . . . . .
H18A H 0.5424 0.5682 0.8130 0.053 Uiso 1 1 calc R U . . .
H18B H 0.6306 0.6295 0.8075 0.053 Uiso 1 1 calc R U . . .
H18C H 0.6794 0.5684 0.8739 0.053 Uiso 1 1 calc R U . . .
C19 C 0.9399(14) 0.5961(7) 0.4139(13) 0.039(4) Uani 1 1 d . . . . .
H19A H 1.0066 0.5691 0.4469 0.058 Uiso 1 1 calc R U . . .
H19B H 0.9778 0.6323 0.3785 0.058 Uiso 1 1 calc R U . . .
H19C H 0.8888 0.5714 0.3608 0.058 Uiso 1 1 calc R U . . .
C20 C 0.7239(14) 0.3987(7) 0.5660(12) 0.035(3) Uani 1 1 d . . . . .
H20A H 0.7472 0.3726 0.6291 0.052 Uiso 1 1 calc R U . . .
H20B H 0.7811 0.3895 0.5094 0.052 Uiso 1 1 calc R U . . .
H20C H 0.6372 0.3889 0.5401 0.052 Uiso 1 1 calc R U . . .
C21 C 0.1568(12) 0.2373(7) 1.0709(11) 0.029(3) Uani 1 1 d . . . . .
H21 H 0.1694 0.2716 1.1197 0.035 Uiso 1 1 calc R U . . .
C22 C 0.0568(13) 0.1987(7) 1.0810(11) 0.032(3) Uani 1 1 d . . . . .
H22 H 0.0014 0.2061 1.1365 0.038 Uiso 1 1 calc R U . . .
C23 C 0.0344(12) 0.1485(7) 1.0110(12) 0.028(3) Uani 1 1 d . . . . .
C24 C 0.1229(12) 0.1368(6) 0.9340(11) 0.027(3) Uani 1 1 d . . . . .
H24 H 0.1137 0.1011 0.8875 0.032 Uiso 1 1 calc R U . . .
C25 C 0.2245(12) 0.1784(6) 0.9271(11) 0.025(3) Uani 1 1 d . . . . .
C26 C 0.3169(11) 0.1752(6) 0.8449(11) 0.024(3) Uani 1 1 d . . . . .
C27 C 0.3243(13) 0.1241(7) 0.7741(11) 0.030(3) Uani 1 1 d . . . . .
H27 H 0.2702 0.0884 0.7796 0.036 Uiso 1 1 calc R U . . .
C28 C 0.4097(13) 0.1257(8) 0.6972(12) 0.035(4) Uani 1 1 d . . . . .
H28 H 0.4152 0.0911 0.6489 0.042 Uiso 1 1 calc R U . . .
C29 C 0.4888(14) 0.1779(8) 0.6893(12) 0.032(4) Uani 1 1 d . . . . .
H29 H 0.5486 0.1781 0.6360 0.038 Uiso 1 1 calc R U . . .
C30 C 0.4823(12) 0.2293(7) 0.7574(11) 0.028(3) Uani 1 1 d . . . . .
H30 H 0.5360 0.2649 0.7503 0.033 Uiso 1 1 calc R U . . .
C31 C 0.3956(12) 0.2281(7) 0.8366(11) 0.021(3) Uani 1 1 d . . . . .
C32 C -0.0842(11) 0.1097(6) 1.0119(11) 0.025(3) Uani 1 1 d . . . . .
C33 C -0.0928(13) 0.0596(7) 1.0860(11) 0.030(3) Uani 1 1 d . . . . .
C34 C -0.2077(12) 0.0282(6) 1.0895(12) 0.028(3) Uani 1 1 d . . . . .
H34 H -0.2173 -0.0040 1.1418 0.034 Uiso 1 1 calc R U . . .
C35 C -0.3086(12) 0.0431(6) 1.0179(11) 0.024(3) Uani 1 1 d . . . . .
C36 C -0.2973(12) 0.0906(6) 0.9431(10) 0.024(3) Uani 1 1 d . . . . .
H36 H -0.3658 0.0998 0.8930 0.029 Uiso 1 1 calc R U . . .
C37 C -0.1859(12) 0.1250(6) 0.9408(11) 0.026(3) Uani 1 1 d . . . . .
C38 C 0.0167(14) 0.0406(7) 1.1603(14) 0.042(4) Uani 1 1 d . . . . .
H38A H -0.0103 0.0082 1.2102 0.062 Uiso 1 1 calc R U . . .
H38B H 0.0480 0.0779 1.2007 0.062 Uiso 1 1 calc R U . . .
H38C H 0.0839 0.0235 1.1186 0.062 Uiso 1 1 calc R U . . .
C39 C -0.5158(13) 0.0159(7) 0.9450(13) 0.037(4) Uani 1 1 d . . . . .
H39A H -0.5456 0.0598 0.9488 0.056 Uiso 1 1 calc R U . . .
H39B H -0.5850 -0.0132 0.9583 0.056 Uiso 1 1 calc R U . . .
H39C H -0.4860 0.0077 0.8736 0.056 Uiso 1 1 calc R U . . .
C40 C -0.1786(14) 0.1804(7) 0.8599(13) 0.037(4) Uani 1 1 d . . . . .
H40A H -0.2595 0.1844 0.8183 0.055 Uiso 1 1 calc R U . . .
H40B H -0.1117 0.1719 0.8114 0.055 Uiso 1 1 calc R U . . .
H40C H -0.1601 0.2201 0.8989 0.055 Uiso 1 1 calc R U . . .
C41 C 0.5757(11) 0.2161(6) 1.0659(11) 0.025(3) Uani 1 1 d . . . . .
H41 H 0.5788 0.1950 0.9989 0.029 Uiso 1 1 calc R U . . .
C42 C 0.6491(12) 0.1937(6) 1.1519(11) 0.026(3) Uani 1 1 d . . . . .
H42 H 0.7018 0.1579 1.1431 0.032 Uiso 1 1 calc R U . . .
C43 C 0.6474(11) 0.2223(6) 1.2498(11) 0.021(3) Uani 1 1 d . . . . .
C44 C 0.5685(11) 0.2764(5) 1.2555(10) 0.023(3) Uani 1 1 d . . . . .
H44 H 0.5651 0.2989 1.3211 0.027 Uiso 1 1 calc R U . . .
C45 C 0.4980(9) 0.2959(11) 1.1677(8) 0.019(2) Uani 1 1 d . . . . .
C46 C 0.4095(11) 0.3505(6) 1.1694(10) 0.021(3) Uani 1 1 d . . . . .
C47 C 0.3981(12) 0.3893(6) 1.2569(10) 0.024(3) Uani 1 1 d . . . . .
H47 H 0.4558 0.3837 1.3172 0.029 Uiso 1 1 calc R U . . .
C48 C 0.3068(12) 0.4360(6) 1.2614(10) 0.021(3) Uani 1 1 d . . . . .
C49 C 0.2262(12) 0.4406(6) 1.1709(11) 0.024(3) Uani 1 1 d . . . . .
H49 H 0.1585 0.4701 1.1690 0.028 Uiso 1 1 calc R U . . .
C50 C 0.2433(12) 0.4026(6) 1.0836(11) 0.025(3) Uani 1 1 d . . . . .
H50 H 0.1880 0.4081 1.0216 0.030 Uiso 1 1 calc R U . . .
C51 C 0.7197(13) 0.1941(6) 1.3465(11) 0.030(3) Uani 1 1 d . . . . .
C52 C 0.6630(19) 0.1301(9) 1.3696(17) 0.069(6) Uani 1 1 d . . . . .
H52A H 0.7087 0.1111 1.4321 0.104 Uiso 1 1 calc R U . . .
H52B H 0.5742 0.1356 1.3843 0.104 Uiso 1 1 calc R U . . .
H52C H 0.6693 0.1023 1.3073 0.104 Uiso 1 1 calc R U . . .
C53 C 0.7235(14) 0.2374(8) 1.4455(12) 0.044(4) Uani 1 1 d . . . . .
H53A H 0.7607 0.2784 1.4280 0.066 Uiso 1 1 calc R U . . .
H53B H 0.6376 0.2441 1.4676 0.066 Uiso 1 1 calc R U . . .
H53C H 0.7745 0.2175 1.5042 0.066 Uiso 1 1 calc R U . . .
C54 C 0.8596(15) 0.1848(10) 1.3191(14) 0.045(5) Uani 1 1 d . . . . .
H54A H 0.8968 0.2262 1.3041 0.068 Uiso 1 1 calc R U . . .
H54B H 0.9070 0.1650 1.3801 0.068 Uiso 1 1 calc R U . . .
H54C H 0.8630 0.1575 1.2560 0.068 Uiso 1 1 calc R U . . .
C55 C 0.2873(14) 0.4778(7) 1.3586(12) 0.025(4) Uani 1 1 d . . . . .
C56 C 0.1715(14) 0.4521(7) 1.4102(12) 0.037(4) Uani 1 1 d . . . . .
H56A H 0.1552 0.4776 1.4734 0.055 Uiso 1 1 calc R U . . .
H56B H 0.0984 0.4542 1.3585 0.055 Uiso 1 1 calc R U . . .
H56C H 0.1864 0.4078 1.4318 0.055 Uiso 1 1 calc R U . . .
C57 C 0.4042(14) 0.4757(7) 1.4361(12) 0.038(4) Uani 1 1 d . . . . .
H57A H 0.4767 0.4926 1.4004 0.057 Uiso 1 1 calc R U . . .
H57B H 0.3897 0.5016 1.4993 0.057 Uiso 1 1 calc R U . . .
H57C H 0.4212 0.4317 1.4581 0.057 Uiso 1 1 calc R U . . .
C58 C 0.2642(15) 0.5463(7) 1.3232(11) 0.030(3) Uani 1 1 d . . . . .
H58A H 0.3390 0.5626 1.2901 0.045 Uiso 1 1 calc R U . . .
H58B H 0.1915 0.5480 1.2711 0.045 Uiso 1 1 calc R U . . .
H58C H 0.2474 0.5724 1.3857 0.045 Uiso 1 1 calc R U . . .


_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
C61 Cl2 1.730(17) . ?
C61 Cl1 1.751(17) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
P1 F6 1.508(18) . ?
P1 F1 1.513(14) . ?
P1 F3 1.516(17) . ?
P1 F5 1.568(16) . ?
P1 F4 1.573(15) . ?
P1 F2 1.618(17) . ?
Ir1 C11 2.012(13) . ?
Ir1 N1 2.047(10) . ?
Ir1 N2 2.048(10) . ?
Ir1 C31 2.057(15) . ?
Ir1 N4 2.143(10) . ?
Ir1 N3 2.149(11) . ?
N1 C1 1.357(16) . ?
N1 C5 1.369(18) . ?
N2 C21 1.340(15) . ?
N2 C25 1.368(16) . ?
N3 C45 1.336(17) . ?
N3 C41 1.342(15) . ?
N4 C50 1.328(15) . ?
N4 C46 1.346(15) . ?
O1 C15 1.381(15) . ?
O1 C19 1.439(16) . ?
O2 C35 1.366(15) . ?
O2 C39 1.450(18) . ?
C1 C2 1.376(18) . ?
C1 H1 0.9500 . ?
C2 C3 1.383(18) . ?
C2 H2 0.9500 . ?
C3 C4 1.367(19) . ?
C3 C12 1.513(17) . ?
C4 C5 1.375(19) . ?
C4 H4 0.9500 . ?
C5 C6 1.492(18) . ?
C6 C7 1.377(18) . ?
C6 C11 1.409(17) . ?
C7 C8 1.382(18) . ?
C7 H7 0.9500 . ?
C8 C9 1.369(19) . ?
C8 H8 0.9500 . ?
C9 C10 1.349(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.418(16) . ?
C10 H10 0.9500 . ?
C12 C17 1.400(18) . ?
C12 C13 1.418(19) . ?
C13 C14 1.39(2) . ?
C13 C18 1.483(19) . ?
C14 C15 1.40(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(18) . ?
C16 C17 1.412(17) . ?
C16 H16 0.9500 . ?
C17 C20 1.507(19) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.350(18) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(19) . ?
C22 H22 0.9500 . ?
C23 C24 1.409(18) . ?
C23 C32 1.503(17) . ?
C24 C25 1.398(18) . ?
C24 H24 0.9500 . ?
C25 C26 1.466(18) . ?
C26 C27 1.400(18) . ?
C26 C31 1.400(18) . ?
C27 C28 1.362(19) . ?
C27 H27 0.9500 . ?
C28 C29 1.39(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.38(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(18) . ?
C30 H30 0.9500 . ?
C32 C37 1.394(19) . ?
C32 C33 1.412(19) . ?
C33 C34 1.392(18) . ?
C33 C38 1.50(2) . ?
C34 C35 1.390(19) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(18) . ?
C36 C37 1.390(17) . ?
C36 H36 0.9500 . ?
C37 C40 1.549(18) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.372(19) . ?
C41 H41 0.9500 . ?
C42 C43 1.365(18) . ?
C42 H42 0.9500 . ?
C43 C44 1.419(16) . ?
C43 C51 1.513(19) . ?
C44 C45 1.354(16) . ?
C44 H44 0.9500 . ?
C45 C46 1.49(2) . ?
C46 C47 1.375(17) . ?
C47 C48 1.385(17) . ?
C47 H47 0.9500 . ?
C48 C49 1.379(19) . ?
C48 C55 1.525(19) . ?
C49 C50 1.374(18) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.51(2) . ?
C51 C53 1.54(2) . ?
C51 C54 1.56(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.52(2) . ?
C55 C58 1.524(19) . ?
C55 C57 1.53(2) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?

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
Cl2 C61 Cl1 113.2(11) . . ?
Cl2 C61 H61A 108.9 . . ?
Cl1 C61 H61A 108.9 . . ?
Cl2 C61 H61B 108.9 . . ?
Cl1 C61 H61B 108.9 . . ?
H61A C61 H61B 107.7 . . ?
F6 P1 F1 92.8(12) . . ?
F6 P1 F3 91.6(11) . . ?
F1 P1 F3 91.5(11) . . ?
F6 P1 F5 174.0(12) . . ?
F1 P1 F5 93.2(11) . . ?
F3 P1 F5 88.8(10) . . ?
F6 P1 F4 92.6(11) . . ?
F1 P1 F4 91.2(7) . . ?
F3 P1 F4 175.0(11) . . ?
F5 P1 F4 86.8(9) . . ?
F6 P1 F2 87.8(10) . . ?
F1 P1 F2 176.5(11) . . ?
F3 P1 F2 92.0(11) . . ?
F5 P1 F2 86.2(10) . . ?
F4 P1 F2 85.3(10) . . ?
C11 Ir1 N1 80.2(5) . . ?
C11 Ir1 N2 91.3(4) . . ?
N1 Ir1 N2 169.8(5) . . ?
C11 Ir1 C31 87.2(5) . . ?
N1 Ir1 C31 93.0(4) . . ?
N2 Ir1 C31 80.9(5) . . ?
C11 Ir1 N4 98.4(4) . . ?
N1 Ir1 N4 92.6(4) . . ?
N2 Ir1 N4 94.2(4) . . ?
C31 Ir1 N4 172.7(5) . . ?
C11 Ir1 N3 173.9(4) . . ?
N1 Ir1 N3 98.3(4) . . ?
N2 Ir1 N3 90.6(4) . . ?
C31 Ir1 N3 98.8(5) . . ?
N4 Ir1 N3 75.7(4) . . ?
C1 N1 C5 117.5(11) . . ?
C1 N1 Ir1 125.9(9) . . ?
C5 N1 Ir1 116.3(9) . . ?
C21 N2 C25 119.0(11) . . ?
C21 N2 Ir1 124.9(9) . . ?
C25 N2 Ir1 114.7(8) . . ?
C45 N3 C41 117.8(12) . . ?
C45 N3 Ir1 117.2(9) . . ?
C41 N3 Ir1 124.5(9) . . ?
C50 N4 C46 117.8(11) . . ?
C50 N4 Ir1 126.0(9) . . ?
C46 N4 Ir1 116.2(8) . . ?
C15 O1 C19 116.8(10) . . ?
C35 O2 C39 116.8(10) . . ?
N1 C1 C2 122.6(12) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 119.8(12) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 117.7(12) . . ?
C4 C3 C12 120.2(13) . . ?
C2 C3 C12 122.1(12) . . ?
C3 C4 C5 121.6(14) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
N1 C5 C4 120.9(13) . . ?
N1 C5 C6 113.4(12) . . ?
C4 C5 C6 125.7(13) . . ?
C7 C6 C11 123.2(12) . . ?
C7 C6 C5 122.4(12) . . ?
C11 C6 C5 114.3(12) . . ?
C6 C7 C8 119.2(12) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C9 C8 C7 119.3(13) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C10 C9 C8 121.4(12) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 122.4(12) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C6 C11 C10 114.3(12) . . ?
C6 C11 Ir1 115.5(9) . . ?
C10 C11 Ir1 130.2(9) . . ?
C17 C12 C13 121.4(12) . . ?
C17 C12 C3 119.0(12) . . ?
C13 C12 C3 119.5(12) . . ?
C14 C13 C12 117.6(13) . . ?
C14 C13 C18 120.3(13) . . ?
C12 C13 C18 122.1(12) . . ?
C13 C14 C15 121.3(15) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C16 C15 O1 124.4(11) . . ?
C16 C15 C14 120.9(13) . . ?
O1 C15 C14 114.6(12) . . ?
C15 C16 C17 119.4(12) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C12 C17 C16 119.3(12) . . ?
C12 C17 C20 121.5(12) . . ?
C16 C17 C20 119.2(12) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 122.8(13) . . ?
N2 C21 H21 118.6 . . ?
C22 C21 H21 118.6 . . ?
C21 C22 C23 120.4(12) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 118.1(12) . . ?
C22 C23 C32 121.4(12) . . ?
C24 C23 C32 120.4(13) . . ?
C25 C24 C23 118.9(12) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
N2 C25 C24 120.6(11) . . ?
N2 C25 C26 114.5(11) . . ?
C24 C25 C26 124.7(12) . . ?
C27 C26 C31 120.5(12) . . ?
C27 C26 C25 123.0(12) . . ?
C31 C26 C25 116.4(12) . . ?
C28 C27 C26 119.5(13) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C29 120.2(14) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 121.4(14) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C30 C31 118.9(14) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C30 C31 C26 119.4(14) . . ?
C30 C31 Ir1 128.1(11) . . ?
C26 C31 Ir1 112.5(9) . . ?
C37 C32 C33 120.8(12) . . ?
C37 C32 C23 119.2(12) . . ?
C33 C32 C23 120.0(12) . . ?
C34 C33 C32 117.9(13) . . ?
C34 C33 C38 120.3(13) . . ?
C32 C33 C38 121.8(12) . . ?
C35 C34 C33 121.1(13) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
O2 C35 C36 124.4(13) . . ?
O2 C35 C34 115.2(12) . . ?
C36 C35 C34 120.3(12) . . ?
C35 C36 C37 120.1(13) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C32 119.6(12) . . ?
C36 C37 C40 118.9(13) . . ?
C32 C37 C40 121.4(12) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O2 C39 H39A 109.5 . . ?
O2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 C42 122.4(12) . . ?
N3 C41 H41 118.8 . . ?
C42 C41 H41 118.8 . . ?
C43 C42 C41 120.8(12) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C44 116.1(12) . . ?
C42 C43 C51 120.6(11) . . ?
C44 C43 C51 123.2(12) . . ?
C45 C44 C43 120.1(13) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
N3 C45 C44 122.7(16) . . ?
N3 C45 C46 114.4(10) . . ?
C44 C45 C46 122.8(13) . . ?
N4 C46 C47 120.0(11) . . ?
N4 C46 C45 116.0(11) . . ?
C47 C46 C45 123.9(11) . . ?
C46 C47 C48 123.4(12) . . ?
C46 C47 H47 118.3 . . ?
C48 C47 H47 118.3 . . ?
C49 C48 C47 114.7(12) . . ?
C49 C48 C55 120.3(11) . . ?
C47 C48 C55 124.9(12) . . ?
C50 C49 C48 120.3(12) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
N4 C50 C49 123.8(13) . . ?
N4 C50 H50 118.1 . . ?
C49 C50 H50 118.1 . . ?
C52 C51 C43 108.3(13) . . ?
C52 C51 C53 111.5(13) . . ?
C43 C51 C53 113.4(11) . . ?
C52 C51 C54 109.2(14) . . ?
C43 C51 C54 108.5(11) . . ?
C53 C51 C54 105.9(13) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C48 106.6(12) . . ?
C56 C55 C58 109.9(12) . . ?
C48 C55 C58 110.1(12) . . ?
C56 C55 C57 111.6(13) . . ?
C48 C55 C57 110.1(11) . . ?
C58 C55 C57 108.7(13) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -0.4(19) . . . . ?
Ir1 N1 C1 C2 174.0(10) . . . . ?
N1 C1 C2 C3 1(2) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C1 C2 C3 C12 -179.0(12) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C12 C3 C4 C5 177.8(12) . . . . ?
C1 N1 C5 C4 -0.8(19) . . . . ?
Ir1 N1 C5 C4 -175.7(10) . . . . ?
C1 N1 C5 C6 -179.4(11) . . . . ?
Ir1 N1 C5 C6 5.7(14) . . . . ?
C3 C4 C5 N1 2(2) . . . . ?
C3 C4 C5 C6 -179.8(13) . . . . ?
N1 C5 C6 C7 175.7(12) . . . . ?
C4 C5 C6 C7 -3(2) . . . . ?
N1 C5 C6 C11 -3.0(16) . . . . ?
C4 C5 C6 C11 178.5(13) . . . . ?
C11 C6 C7 C8 0.2(19) . . . . ?
C5 C6 C7 C8 -178.4(12) . . . . ?
C6 C7 C8 C9 -1(2) . . . . ?
C7 C8 C9 C10 1(2) . . . . ?
C8 C9 C10 C11 0(2) . . . . ?
C7 C6 C11 C10 0.7(18) . . . . ?
C5 C6 C11 C10 179.4(11) . . . . ?
C7 C6 C11 Ir1 -179.8(10) . . . . ?
C5 C6 C11 Ir1 -1.1(14) . . . . ?
C9 C10 C11 C6 -0.7(19) . . . . ?
C9 C10 C11 Ir1 179.9(11) . . . . ?
C4 C3 C12 C17 -87.5(16) . . . . ?
C2 C3 C12 C17 91.6(17) . . . . ?
C4 C3 C12 C13 87.8(17) . . . . ?
C2 C3 C12 C13 -93.0(16) . . . . ?
C17 C12 C13 C14 -2(2) . . . . ?
C3 C12 C13 C14 -177.4(13) . . . . ?
C17 C12 C13 C18 -179.2(13) . . . . ?
C3 C12 C13 C18 6(2) . . . . ?
C12 C13 C14 C15 1(2) . . . . ?
C18 C13 C14 C15 178.3(14) . . . . ?
C19 O1 C15 C16 -11(2) . . . . ?
C19 O1 C15 C14 168.3(13) . . . . ?
C13 C14 C15 C16 -1(2) . . . . ?
C13 C14 C15 O1 -180.0(13) . . . . ?
O1 C15 C16 C17 -179.8(12) . . . . ?
C14 C15 C16 C17 1(2) . . . . ?
C13 C12 C17 C16 2(2) . . . . ?
C3 C12 C17 C16 177.8(12) . . . . ?
C13 C12 C17 C20 -177.0(13) . . . . ?
C3 C12 C17 C20 -1.7(19) . . . . ?
C15 C16 C17 C12 -1.8(19) . . . . ?
C15 C16 C17 C20 177.7(13) . . . . ?
C25 N2 C21 C22 -3(2) . . . . ?
Ir1 N2 C21 C22 163.2(12) . . . . ?
N2 C21 C22 C23 -1(2) . . . . ?
C21 C22 C23 C24 4(2) . . . . ?
C21 C22 C23 C32 -172.5(14) . . . . ?
C22 C23 C24 C25 -4(2) . . . . ?
C32 C23 C24 C25 172.4(12) . . . . ?
C21 N2 C25 C24 2.4(19) . . . . ?
Ir1 N2 C25 C24 -164.9(10) . . . . ?
C21 N2 C25 C26 178.0(12) . . . . ?
Ir1 N2 C25 C26 10.8(14) . . . . ?
C23 C24 C25 N2 1(2) . . . . ?
C23 C24 C25 C26 -174.3(12) . . . . ?
N2 C25 C26 C27 174.3(12) . . . . ?
C24 C25 C26 C27 -10(2) . . . . ?
N2 C25 C26 C31 -8.5(17) . . . . ?
C24 C25 C26 C31 167.0(13) . . . . ?
C31 C26 C27 C28 1(2) . . . . ?
C25 C26 C27 C28 177.6(13) . . . . ?
C26 C27 C28 C29 0(2) . . . . ?
C27 C28 C29 C30 -1(2) . . . . ?
C28 C29 C30 C31 1(2) . . . . ?
C29 C30 C31 C26 0(2) . . . . ?
C29 C30 C31 Ir1 -180.0(11) . . . . ?
C27 C26 C31 C30 0(2) . . . . ?
C25 C26 C31 C30 -177.5(12) . . . . ?
C27 C26 C31 Ir1 179.3(10) . . . . ?
C25 C26 C31 Ir1 2.0(15) . . . . ?
C22 C23 C32 C37 95.2(17) . . . . ?
C24 C23 C32 C37 -81.0(17) . . . . ?
C22 C23 C32 C33 -83.2(18) . . . . ?
C24 C23 C32 C33 100.6(16) . . . . ?
C37 C32 C33 C34 -3(2) . . . . ?
C23 C32 C33 C34 175.1(13) . . . . ?
C37 C32 C33 C38 177.6(13) . . . . ?
C23 C32 C33 C38 -4(2) . . . . ?
C32 C33 C34 C35 4(2) . . . . ?
C38 C33 C34 C35 -177.0(13) . . . . ?
C39 O2 C35 C36 3.0(18) . . . . ?
C39 O2 C35 C34 -174.0(12) . . . . ?
C33 C34 C35 O2 175.8(12) . . . . ?
C33 C34 C35 C36 -1(2) . . . . ?
O2 C35 C36 C37 -178.7(11) . . . . ?
C34 C35 C36 C37 -1.8(19) . . . . ?
C35 C36 C37 C32 2.3(19) . . . . ?
C35 C36 C37 C40 -176.7(12) . . . . ?
C33 C32 C37 C36 0(2) . . . . ?
C23 C32 C37 C36 -178.2(12) . . . . ?
C33 C32 C37 C40 179.3(12) . . . . ?
C23 C32 C37 C40 0.9(19) . . . . ?
C45 N3 C41 C42 0.8(18) . . . . ?
Ir1 N3 C41 C42 -171.2(9) . . . . ?
N3 C41 C42 C43 0(2) . . . . ?
C41 C42 C43 C44 -1.4(19) . . . . ?
C41 C42 C43 C51 174.6(12) . . . . ?
C42 C43 C44 C45 1.7(18) . . . . ?
C51 C43 C44 C45 -174.3(12) . . . . ?
C41 N3 C45 C44 -1(2) . . . . ?
Ir1 N3 C45 C44 172.1(10) . . . . ?
C41 N3 C45 C46 -178.8(11) . . . . ?
Ir1 N3 C45 C46 -6.2(16) . . . . ?
C43 C44 C45 N3 -1(2) . . . . ?
C43 C44 C45 C46 177.4(12) . . . . ?
C50 N4 C46 C47 -3.2(17) . . . . ?
Ir1 N4 C46 C47 178.4(9) . . . . ?
C50 N4 C46 C45 173.0(11) . . . . ?
Ir1 N4 C46 C45 -5.4(13) . . . . ?
N3 C45 C46 N4 7.6(17) . . . . ?
C44 C45 C46 N4 -170.6(13) . . . . ?
N3 C45 C46 C47 -176.3(12) . . . . ?
C44 C45 C46 C47 5(2) . . . . ?
N4 C46 C47 C48 2.6(18) . . . . ?
C45 C46 C47 C48 -173.3(12) . . . . ?
C46 C47 C48 C49 0.5(18) . . . . ?
C46 C47 C48 C55 177.0(13) . . . . ?
C47 C48 C49 C50 -2.9(18) . . . . ?
C55 C48 C49 C50 -179.6(12) . . . . ?
C46 N4 C50 C49 0.8(18) . . . . ?
Ir1 N4 C50 C49 179.0(9) . . . . ?
C48 C49 C50 N4 2(2) . . . . ?
C42 C43 C51 C52 -64.4(17) . . . . ?
C44 C43 C51 C52 111.4(15) . . . . ?
C42 C43 C51 C53 171.4(12) . . . . ?
C44 C43 C51 C53 -12.9(18) . . . . ?
C42 C43 C51 C54 54.0(17) . . . . ?
C44 C43 C51 C54 -130.2(14) . . . . ?
C49 C48 C55 C56 72.5(15) . . . . ?
C47 C48 C55 C56 -103.8(15) . . . . ?
C49 C48 C55 C58 -46.6(17) . . . . ?
C47 C48 C55 C58 137.1(13) . . . . ?
C49 C48 C55 C57 -166.4(12) . . . . ?
C47 C48 C55 C57 17.4(19) . . . . ?

_refine_diff_density_max         1.479
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.218

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_chi20_mo_140k
_audit_block_doi                 10.5517/cc13qywn
_database_code_depnum_ccdc_archive 'CCDC 1034962'
_audit_update_record             
;
2018-01-05 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C H2 Cl2), F6 P, C48 H56 Ir N4'
_chemical_formula_sum            'C51 H62 Cl6 F6 Ir N4 P'
_chemical_formula_weight         1280.91
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.5179(4)
_cell_length_b                   14.7719(6)
_cell_length_c                   15.0424(6)
_cell_angle_alpha                63.787(4)
_cell_angle_beta                 70.237(3)
_cell_angle_gamma                87.517(2)
_cell_volume                     2702.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9441
_cell_measurement_temperature    140(2)
_cell_measurement_theta_min      3.3080
_cell_measurement_theta_max      29.7200


_exptl_absorpt_coefficient_mu    2.856
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.58752
_exptl_absorpt_correction_T_max  0.70699
_exptl_absorpt_process_details   'Alcock(1970) crystallographic computing,p271'
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.143
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20652
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_min         3.039
_diffrn_ambient_temperature      140.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD Saphire 3 Xcalibur'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9128
_reflns_number_total             11770
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_structure_solution    'SIR-97_(Altomare & al., 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY 3.3(CCDC, 2014)'
_computing_publication_material  'WINGX (L.J. Farrugia, 2012)'
_refine_diff_density_max         1.348
_refine_diff_density_min         -1.401
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         11770
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0440
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²+11.6915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1205
_refine_special_details          
;
ISOR restrain has been applied for C33B, C13, C16, and C46 atom sites.
;
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C51 C 0.0946(11) 0.2689(10) 0.7668(13) 0.126(5) Uani 1 1 d . . . . .
H51A H 0.114044 0.318174 0.690807 0.151 Uiso 1 1 calc R . . . .
H51B H 0.021683 0.255347 0.796875 0.151 Uiso 1 1 calc R . . . .
Cl1 Cl 0.1428(2) 0.1553(2) 0.7774(2) 0.0783(7) Uani 1 1 d . . . . .
Cl2 Cl 0.1340(3) 0.3222(3) 0.8305(3) 0.1281(14) Uani 1 1 d . . . . .
C52 C 0.5060(6) 0.1997(6) 0.0438(7) 0.063(2) Uani 1 1 d . . . . .
H52A H 0.532027 0.245463 -0.033382 0.076 Uiso 1 1 calc R . . . .
H52B H 0.551252 0.212554 0.074819 0.076 Uiso 1 1 calc R . . . .
Cl3 Cl 0.38903(15) 0.22868(17) 0.09977(18) 0.0668(6) Uani 1 1 d . . . . .
Cl4 Cl 0.50470(18) 0.07352(18) 0.0646(2) 0.0810(7) Uani 1 1 d . . . . .
C53 C 0.1718(9) -0.3935(13) 0.5251(10) 0.129(6) Uani 1 1 d . . . . .
H53A H 0.222779 -0.413871 0.476538 0.155 Uiso 1 1 calc R . . . .
H53B H 0.156112 -0.326163 0.481125 0.155 Uiso 1 1 calc R . . . .
Cl5 Cl 0.22104(17) -0.3804(2) 0.6067(2) 0.0796(7) Uani 1 1 d . . . . .
Cl6 Cl 0.0669(2) -0.4800(2) 0.5858(3) 0.0937(8) Uani 1 1 d . . . . .
P1 P 0.2465(3) -0.3576(2) 0.2226(2) 0.1010(12) Uani 1 1 d . . . . .
F1 F 0.2709(6) -0.4331(8) 0.3172(7) 0.153(3) Uani 1 1 d . . . . .
F2 F 0.2218(15) -0.2936(10) 0.1236(9) 0.282(9) Uani 1 1 d . . . . .
F3 F 0.1672(9) -0.3090(9) 0.2922(8) 0.200(5) Uani 1 1 d . . . . .
F4 F 0.3150(6) -0.2691(6) 0.1943(9) 0.158(4) Uani 1 1 d . . . . .
F5 F 0.1544(7) -0.4239(12) 0.2662(10) 0.237(6) Uani 1 1 d . . . . .
F6 F 0.2991(7) -0.4030(10) 0.1529(9) 0.189(5) Uani 1 1 d . . . . .
Ir1 Ir 0.24852(2) 0.00063(2) 0.50256(2) 0.02030(7) Uani 1 1 d . . . . .
N1 N 0.2243(3) 0.0150(3) 0.3654(3) 0.0222(9) Uani 1 1 d . . . . .
N2 N 0.3365(3) -0.1040(3) 0.4600(3) 0.0230(9) Uani 1 1 d . . . . .
N3 N 0.3541(3) 0.1246(3) 0.4062(3) 0.0241(9) Uani 1 1 d . . . . .
N4 N 0.1401(3) -0.1195(3) 0.6075(3) 0.0213(9) Uani 1 1 d . . . . .
C1 C 0.1650(4) 0.0778(4) 0.3219(4) 0.0261(11) Uani 1 1 d . . . . .
H1 H 0.135408 0.122160 0.350700 0.031 Uiso 1 1 calc R . . . .
C2 C 0.1453(4) 0.0805(5) 0.2381(4) 0.0311(12) Uani 1 1 d . . . . .
H2 H 0.103230 0.126760 0.209901 0.037 Uiso 1 1 calc R . . . .
C3 C 0.1863(4) 0.0163(5) 0.1936(4) 0.0329(13) Uani 1 1 d . . . . .
C4 C 0.2493(4) -0.0480(5) 0.2378(4) 0.0317(12) Uani 1 1 d . . . . .
H4 H 0.279955 -0.092432 0.209638 0.038 Uiso 1 1 calc R . . . .
C5 C 0.2675(4) -0.0473(4) 0.3229(4) 0.0241(11) Uani 1 1 d . . . . .
C6 C 0.3336(4) -0.1118(4) 0.3740(4) 0.0236(11) Uani 1 1 d . . . . .
C7 C 0.3930(4) -0.1732(4) 0.3370(5) 0.0309(12) Uani 1 1 d . . . . .
H7 H 0.389760 -0.177916 0.277117 0.037 Uiso 1 1 calc R . . . .
C8 C 0.4569(4) -0.2279(4) 0.3858(5) 0.0337(13) Uani 1 1 d . . . . .
C9 C 0.4562(4) -0.2200(4) 0.4750(5) 0.0343(13) Uani 1 1 d . . . . .
H9 H 0.497616 -0.257170 0.512213 0.041 Uiso 1 1 calc R . . . .
C10 C 0.3960(4) -0.1588(4) 0.5093(4) 0.0286(12) Uani 1 1 d . . . . .
H10 H 0.396532 -0.155156 0.570611 0.034 Uiso 1 1 calc R . . . .
C11 C 0.1659(5) 0.0192(6) 0.0991(5) 0.0485(17) Uani 1 1 d . . . . .
C12 C 0.0694(6) 0.0618(9) 0.0923(7) 0.079(3) Uani 1 1 d . . . . .
H12A H 0.014659 0.019745 0.157778 0.119 Uiso 1 1 calc R . . . .
H12B H 0.073479 0.131743 0.082796 0.119 Uiso 1 1 calc R . . . .
H12C H 0.058042 0.061299 0.031852 0.119 Uiso 1 1 calc R . . . .
C13 C 0.2510(6) 0.0801(9) 0.0020(6) 0.086(3) Uani 1 1 d . U . . .
H13A H 0.311456 0.050763 0.009026 0.128 Uiso 1 1 calc R . . . .
H13B H 0.241182 0.079781 -0.059246 0.128 Uiso 1 1 calc R . . . .
H13C H 0.256619 0.150224 -0.008302 0.128 Uiso 1 1 calc R . . . .
C14 C 0.1536(8) -0.0882(8) 0.1110(7) 0.086(3) Uani 1 1 d . . . . .
H14A H 0.097214 -0.128854 0.175346 0.129 Uiso 1 1 calc R . . . .
H14B H 0.142037 -0.084877 0.049144 0.129 Uiso 1 1 calc R . . . .
H14C H 0.213558 -0.119769 0.116118 0.129 Uiso 1 1 calc R . . . .
C15 C 0.5218(5) -0.2972(5) 0.3481(6) 0.0467(17) Uani 1 1 d . . . . .
C16 C 0.5560(7) -0.2535(6) 0.2286(6) 0.084(3) Uani 1 1 d . U . . .
H16A H 0.498560 -0.241770 0.206510 0.126 Uiso 1 1 calc R . . . .
H16B H 0.598424 -0.188977 0.195600 0.126 Uiso 1 1 calc R . . . .
H16C H 0.593178 -0.301538 0.206390 0.126 Uiso 1 1 calc R . . . .
C17 C 0.4599(6) -0.3999(5) 0.3983(6) 0.0547(19) Uani 1 1 d . . . . .
H17A H 0.437486 -0.428701 0.475746 0.082 Uiso 1 1 calc R . . . .
H17B H 0.402632 -0.390750 0.376147 0.082 Uiso 1 1 calc R . . . .
H17C H 0.499923 -0.446095 0.375455 0.082 Uiso 1 1 calc R . . . .
C18 C 0.6103(6) -0.3158(8) 0.3836(11) 0.095(4) Uani 1 1 d . . . . .
H18A H 0.587458 -0.344047 0.460950 0.143 Uiso 1 1 calc R . . . .
H18B H 0.647586 -0.363992 0.361741 0.143 Uiso 1 1 calc R . . . .
H18C H 0.652832 -0.251430 0.350950 0.143 Uiso 1 1 calc R . . . .
C19 C 0.1706(4) 0.1103(4) 0.5221(4) 0.0231(10) Uani 1 1 d . . . . .
C20 C 0.0716(4) 0.1011(5) 0.5867(4) 0.0282(12) Uani 1 1 d . . . . .
H20 H 0.034427 0.035508 0.629043 0.034 Uiso 1 1 calc R . . . .
C21 C 0.0267(4) 0.1848(5) 0.5905(5) 0.0318(13) Uani 1 1 d . . . . .
H21 H -0.040320 0.175750 0.634676 0.038 Uiso 1 1 calc R . . . .
C22 C 0.0793(4) 0.2823(5) 0.5297(5) 0.0340(13) Uani 1 1 d . . . . .
H22 H 0.048685 0.339351 0.533211 0.041 Uiso 1 1 calc R . . . .
C23 C 0.1759(4) 0.2947(4) 0.4648(5) 0.0319(12) Uani 1 1 d . . . . .
H23 H 0.212034 0.360763 0.422300 0.038 Uiso 1 1 calc R . . . .
C24 C 0.2210(4) 0.2103(4) 0.4612(4) 0.0270(11) Uani 1 1 d . . . . .
C25 C 0.3245(4) 0.2169(4) 0.3950(4) 0.0252(11) Uani 1 1 d . . . . .
C26 C 0.3894(4) 0.3053(4) 0.3263(4) 0.0304(12) Uani 1 1 d . . . . .
H26 H 0.367004 0.368827 0.318641 0.036 Uiso 1 1 calc R . . . .
C27 C 0.4866(4) 0.3037(5) 0.2682(4) 0.0319(13) Uani 1 1 d . . . . .
C28 C 0.5154(4) 0.2070(5) 0.2847(4) 0.0301(12) Uani 1 1 d . . . . .
H28 H 0.581431 0.200870 0.249114 0.036 Uiso 1 1 calc R . . . .
C29 C 0.4482(4) 0.1216(4) 0.3519(4) 0.0272(11) Uani 1 1 d . . . . .
H29 H 0.468999 0.057323 0.360498 0.033 Uiso 1 1 calc R . . . .
C30 C 0.5592(5) 0.4001(5) 0.1910(5) 0.0378(14) Uani 1 1 d . . . . .
C31A C 0.6377(9) 0.4065(10) 0.2349(9) 0.060(4) Uani 0.684(12) 1 d . . P A 1
H31A H 0.605921 0.404444 0.304626 0.089 Uiso 0.684(12) 1 calc R . P A 1
H31B H 0.675776 0.348924 0.241720 0.089 Uiso 0.684(12) 1 calc R . P A 1
H31C H 0.681888 0.470306 0.186489 0.089 Uiso 0.684(12) 1 calc R . P A 1
C32A C 0.5078(9) 0.5002(8) 0.1726(9) 0.057(3) Uani 0.684(12) 1 d . . P A 1
H32A H 0.476478 0.502119 0.240488 0.086 Uiso 0.684(12) 1 calc R . P A 1
H32B H 0.557458 0.559851 0.123742 0.086 Uiso 0.684(12) 1 calc R . P A 1
H32C H 0.457709 0.500703 0.142196 0.086 Uiso 0.684(12) 1 calc R . P A 1
C33A C 0.6049(9) 0.4030(8) 0.0844(8) 0.051(3) Uani 0.684(12) 1 d . . P A 1
H33A H 0.552958 0.398731 0.057960 0.076 Uiso 0.684(12) 1 calc R . P A 1
H33B H 0.648920 0.466764 0.035093 0.076 Uiso 0.684(12) 1 calc R . P A 1
H33C H 0.642808 0.345381 0.090324 0.076 Uiso 0.684(12) 1 calc R . P A 1
C31B C 0.5620(19) 0.4578(15) 0.2457(17) 0.048(7) Uani 0.316(12) 1 d . . P A 2
H31D H 0.581207 0.416217 0.306914 0.072 Uiso 0.316(12) 1 calc R . P A 2
H31E H 0.610199 0.518749 0.197639 0.072 Uiso 0.316(12) 1 calc R . P A 2
H31F H 0.496624 0.477867 0.270120 0.072 Uiso 0.316(12) 1 calc R . P A 2
C32B C 0.531(2) 0.4520(16) 0.0957(19) 0.055(7) Uani 0.316(12) 1 d . . P A 2
H32D H 0.531742 0.405667 0.064910 0.082 Uiso 0.316(12) 1 calc R . P A 2
H32E H 0.464987 0.471869 0.115874 0.082 Uiso 0.316(12) 1 calc R . P A 2
H32F H 0.578562 0.512751 0.043393 0.082 Uiso 0.316(12) 1 calc R . P A 2
C33B C 0.6687(15) 0.3679(16) 0.151(2) 0.055(7) Uani 0.316(12) 1 d . U P A 2
H33D H 0.667720 0.328280 0.113046 0.082 Uiso 0.316(12) 1 calc R . P A 2
H33E H 0.716374 0.429273 0.102719 0.082 Uiso 0.316(12) 1 calc R . P A 2
H33F H 0.687934 0.326684 0.211893 0.082 Uiso 0.316(12) 1 calc R . P A 2
C34 C 0.0774(4) -0.1596(4) 0.5818(4) 0.0240(11) Uani 1 1 d . . . . .
H34 H 0.082337 -0.129934 0.509802 0.029 Uiso 1 1 calc R . . . .
C35 C 0.0069(4) -0.2412(4) 0.6545(4) 0.0263(11) Uani 1 1 d . . . . .
H35 H -0.035491 -0.266461 0.632098 0.032 Uiso 1 1 calc R . . . .
C36 C -0.0028(4) -0.2873(4) 0.7613(4) 0.0277(12) Uani 1 1 d . . . . .
C37 C 0.0640(4) -0.2465(4) 0.7865(4) 0.0274(11) Uani 1 1 d . . . . .
H37 H 0.061109 -0.276299 0.857937 0.033 Uiso 1 1 calc R . . . .
C38 C 0.1345(4) -0.1637(4) 0.7106(4) 0.0238(11) Uani 1 1 d . . . . .
C39 C 0.2066(4) -0.1142(4) 0.7292(4) 0.0258(11) Uani 1 1 d . . . . .
C40 C 0.2118(4) -0.1452(5) 0.8297(4) 0.0336(13) Uani 1 1 d . . . . .
H40 H 0.167882 -0.201229 0.889705 0.040 Uiso 1 1 calc R . . . .
C41 C 0.2814(4) -0.0938(5) 0.8414(5) 0.0376(14) Uani 1 1 d . . . . .
H41 H 0.286465 -0.115441 0.909019 0.045 Uiso 1 1 calc R . . . .
C42 C 0.3439(4) -0.0100(5) 0.7527(5) 0.0352(14) Uani 1 1 d . . . . .
H42 H 0.391006 0.026093 0.760238 0.042 Uiso 1 1 calc R . . . .
C43 C 0.3376(4) 0.0209(5) 0.6533(4) 0.0300(12) Uani 1 1 d . . . . .
H43 H 0.380733 0.078016 0.594049 0.036 Uiso 1 1 calc R . . . .
C44 C 0.2692(4) -0.0298(4) 0.6381(4) 0.0238(11) Uani 1 1 d . . . . .
C45 C -0.0801(5) -0.3783(5) 0.8453(5) 0.0379(14) Uani 1 1 d . . . . .
C46 C -0.1685(6) -0.3793(8) 0.8118(8) 0.097(4) Uani 1 1 d . U . . .
H46A H -0.198381 -0.316366 0.801868 0.146 Uiso 1 1 calc R . . . .
H46B H -0.146363 -0.384330 0.745162 0.146 Uiso 1 1 calc R . . . .
H46C H -0.217354 -0.437791 0.867051 0.146 Uiso 1 1 calc R . . . .
C47 C -0.0326(8) -0.4734(6) 0.8612(9) 0.096(4) Uani 1 1 d . . . . .
H47A H -0.006321 -0.477077 0.793829 0.145 Uiso 1 1 calc R . . . .
H47B H 0.021328 -0.472854 0.886403 0.145 Uiso 1 1 calc R . . . .
H47C H -0.081628 -0.532684 0.913809 0.145 Uiso 1 1 calc R . . . .
C48 C -0.1204(7) -0.3731(8) 0.9494(6) 0.085(3) Uani 1 1 d . . . . .
H48A H -0.151633 -0.310826 0.939246 0.128 Uiso 1 1 calc R . . . .
H48B H -0.169414 -0.432414 1.001917 0.128 Uiso 1 1 calc R . . . .
H48C H -0.066458 -0.372584 0.974511 0.128 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
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 Cl1 1.751(12) . ?
C51 Cl2 1.716(11) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 Cl3 1.751(9) . ?
C52 Cl4 1.748(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 Cl5 1.695(12) . ?
C53 Cl6 1.728(11) . ?
P1 F1 1.517(10) . ?
P1 F2 1.525(12) . ?
P1 F3 1.648(10) . ?
P1 F4 1.488(7) . ?
P1 F5 1.459(11) . ?
P1 F6 1.473(9) . ?
Ir1 N1 2.127(4) . ?
Ir1 N2 2.141(4) . ?
Ir1 N3 2.049(4) . ?
Ir1 N4 2.051(4) . ?
Ir1 C19 2.007(5) . ?
Ir1 C44 2.011(5) . ?
N1 C1 1.343(7) . ?
N1 C5 1.360(7) . ?
N2 C6 1.362(7) . ?
N2 C10 1.339(7) . ?
N3 C25 1.366(7) . ?
N3 C29 1.345(6) . ?
N4 C34 1.347(6) . ?
N4 C38 1.366(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.367(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(8) . ?
C3 C4 1.399(8) . ?
C3 C11 1.529(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(7) . ?
C5 C6 1.481(7) . ?
C6 C7 1.390(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(8) . ?
C8 C9 1.393(9) . ?
C8 C15 1.525(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.528(11) . ?
C11 C13 1.478(10) . ?
C11 C14 1.527(12) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.514(11) . ?
C15 C17 1.525(10) . ?
C15 C18 1.521(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.409(7) . ?
C19 C24 1.414(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.398(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.397(8) . ?
C24 C25 1.475(7) . ?
C25 C26 1.385(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(8) . ?
C27 C28 1.409(9) . ?
C27 C30 1.525(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.370(7) . ?
C29 H29 0.9500 . ?
C30 C31A 1.521(12) . ?
C30 C32A 1.582(13) . ?
C30 C33A 1.495(12) . ?
C30 C31B 1.43(2) . ?
C30 C32B 1.48(3) . ?
C30 C33B 1.63(2) . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.372(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.398(7) . ?
C36 C37 1.396(8) . ?
C36 C45 1.528(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.391(7) . ?
C38 C39 1.467(7) . ?
C39 C40 1.401(7) . ?
C39 C44 1.415(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.390(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.399(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.392(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.402(7) . ?
C45 C46 1.532(10) . ?
C45 C47 1.496(11) . ?
C45 C48 1.512(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?

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
H51A C51 H51B 107.8 . . ?
Cl1 C51 H51A 108.9 . . ?
Cl1 C51 H51B 108.9 . . ?
Cl2 C51 H51A 108.9 . . ?
Cl2 C51 H51B 108.9 . . ?
Cl2 C51 Cl1 113.2(6) . . ?
H52A C52 H52B 107.8 . . ?
Cl3 C52 H52A 109.0 . . ?
Cl3 C52 H52B 109.0 . . ?
Cl4 C52 H52A 109.0 . . ?
Cl4 C52 H52B 109.0 . . ?
Cl4 C52 Cl3 112.7(4) . . ?
H53A C53 H53B 107.4 . . ?
Cl5 C53 H53A 108.2 . . ?
Cl5 C53 H53B 108.2 . . ?
Cl5 C53 Cl6 116.2(7) . . ?
Cl6 C53 H53A 108.2 . . ?
Cl6 C53 H53B 108.2 . . ?
F1 P1 F2 172.2(7) . . ?
F1 P1 F3 93.3(5) . . ?
F2 P1 F3 92.5(8) . . ?
F4 P1 F1 97.1(6) . . ?
F4 P1 F2 88.8(7) . . ?
F4 P1 F3 83.0(6) . . ?
F5 P1 F1 87.5(7) . . ?
F5 P1 F2 88.8(9) . . ?
F5 P1 F3 76.6(7) . . ?
F5 P1 F4 159.3(8) . . ?
F5 P1 F6 93.8(7) . . ?
F6 P1 F1 94.7(7) . . ?
F6 P1 F2 78.7(7) . . ?
F6 P1 F3 167.2(7) . . ?
F6 P1 F4 105.8(6) . . ?
N1 Ir1 N2 75.85(17) . . ?
N3 Ir1 N1 88.38(16) . . ?
N3 Ir1 N2 95.67(17) . . ?
N3 Ir1 N4 175.64(17) . . ?
N4 Ir1 N1 95.15(16) . . ?
N4 Ir1 N2 87.70(16) . . ?
C19 Ir1 N1 97.99(18) . . ?
C19 Ir1 N2 172.51(18) . . ?
C19 Ir1 N3 79.73(19) . . ?
C19 Ir1 N4 97.20(19) . . ?
C19 Ir1 C44 86.8(2) . . ?
C44 Ir1 N1 173.61(19) . . ?
C44 Ir1 N2 99.65(19) . . ?
C44 Ir1 N3 96.65(19) . . ?
C44 Ir1 N4 80.01(19) . . ?
C1 N1 Ir1 124.0(4) . . ?
C1 N1 C5 118.3(5) . . ?
C5 N1 Ir1 117.6(3) . . ?
C6 N2 Ir1 116.8(3) . . ?
C10 N2 Ir1 124.7(4) . . ?
C10 N2 C6 118.5(5) . . ?
C25 N3 Ir1 116.6(3) . . ?
C29 N3 Ir1 124.9(4) . . ?
C29 N3 C25 118.5(5) . . ?
C34 N4 Ir1 125.3(3) . . ?
C34 N4 C38 118.3(4) . . ?
C38 N4 Ir1 116.4(3) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.9(5) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.8(5) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 C4 116.3(5) . . ?
C2 C3 C11 121.4(6) . . ?
C4 C3 C11 122.2(6) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 121.1(5) . . ?
N1 C5 C6 114.5(4) . . ?
C4 C5 C6 124.4(5) . . ?
N2 C6 C5 115.1(4) . . ?
N2 C6 C7 120.5(5) . . ?
C7 C6 C5 124.3(5) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.3(5) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C9 116.6(5) . . ?
C7 C8 C15 122.5(6) . . ?
C9 C8 C15 120.8(6) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(6) . . ?
C10 C9 H9 119.9 . . ?
N2 C10 C9 122.8(5) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C12 C11 C3 111.7(6) . . ?
C12 C11 C14 105.7(7) . . ?
C13 C11 C3 108.1(6) . . ?
C13 C11 C12 111.6(7) . . ?
C13 C11 C14 109.2(7) . . ?
C14 C11 C3 110.5(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C8 110.7(6) . . ?
C16 C15 C17 108.9(7) . . ?
C16 C15 C18 110.1(8) . . ?
C17 C15 C8 107.7(5) . . ?
C18 C15 C8 112.1(6) . . ?
C18 C15 C17 107.3(7) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 Ir1 128.5(4) . . ?
C20 C19 C24 115.8(5) . . ?
C24 C19 Ir1 115.7(4) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 122.0(5) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.5(5) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.3(5) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.1(5) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C25 114.2(5) . . ?
C23 C24 C19 122.4(5) . . ?
C23 C24 C25 123.4(5) . . ?
N3 C25 C24 113.5(5) . . ?
N3 C25 C26 120.5(5) . . ?
C26 C25 C24 126.0(5) . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.8(5) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C28 116.1(5) . . ?
C26 C27 C30 122.8(6) . . ?
C28 C27 C30 121.1(5) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.1(5) . . ?
C29 C28 H28 119.9 . . ?
N3 C29 C28 123.0(5) . . ?
N3 C29 H29 118.5 . . ?
C28 C29 H29 118.5 . . ?
C27 C30 C32A 112.5(6) . . ?
C27 C30 C33B 108.8(9) . . ?
C31A C30 C27 110.1(6) . . ?
C31A C30 C32A 106.3(8) . . ?
C33A C30 C27 110.6(6) . . ?
C33A C30 C31A 111.1(8) . . ?
C33A C30 C32A 106.1(8) . . ?
C31B C30 C27 108.7(9) . . ?
C31B C30 C32B 116.5(14) . . ?
C31B C30 C33B 108.7(15) . . ?
C32B C30 C27 107.8(9) . . ?
C32B C30 C33B 106.1(15) . . ?
C30 C31A H31A 109.5 . . ?
C30 C31A H31B 109.5 . . ?
C30 C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C30 C32A H32A 109.5 . . ?
C30 C32A H32B 109.5 . . ?
C30 C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C30 C33A H33A 109.5 . . ?
C30 C33A H33B 109.5 . . ?
C30 C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C30 C31B H31D 109.5 . . ?
C30 C31B H31E 109.5 . . ?
C30 C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C30 C32B H32D 109.5 . . ?
C30 C32B H32E 109.5 . . ?
C30 C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C30 C33B H33D 109.5 . . ?
C30 C33B H33E 109.5 . . ?
C30 C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
N4 C34 H34 118.3 . . ?
N4 C34 C35 123.3(5) . . ?
C35 C34 H34 118.3 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(5) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C45 122.3(5) . . ?
C37 C36 C35 115.9(5) . . ?
C37 C36 C45 121.8(5) . . ?
C36 C37 H37 118.9 . . ?
C38 C37 C36 122.2(5) . . ?
C38 C37 H37 118.9 . . ?
N4 C38 C37 120.0(5) . . ?
N4 C38 C39 113.6(4) . . ?
C37 C38 C39 126.4(5) . . ?
C40 C39 C38 123.1(5) . . ?
C40 C39 C44 121.9(5) . . ?
C44 C39 C38 115.0(5) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.8(5) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.3(5) . . ?
C42 C41 H41 120.3 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.4(5) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C44 121.9(5) . . ?
C44 C43 H43 119.1 . . ?
C39 C44 Ir1 114.9(4) . . ?
C43 C44 Ir1 128.4(4) . . ?
C43 C44 C39 116.6(5) . . ?
C36 C45 C46 110.9(5) . . ?
C47 C45 C36 108.4(6) . . ?
C47 C45 C46 110.9(8) . . ?
C47 C45 C48 109.2(8) . . ?
C48 C45 C36 111.1(6) . . ?
C48 C45 C46 106.3(7) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N1 C1 C2 -175.4(4) . . . . ?
Ir1 N1 C5 C4 175.2(4) . . . . ?
Ir1 N1 C5 C6 -5.0(5) . . . . ?
Ir1 N2 C6 C5 -1.2(5) . . . . ?
Ir1 N2 C6 C7 176.1(4) . . . . ?
Ir1 N2 C10 C9 -175.5(4) . . . . ?
Ir1 N3 C25 C24 3.9(6) . . . . ?
Ir1 N3 C25 C26 -176.0(4) . . . . ?
Ir1 N3 C29 C28 177.0(4) . . . . ?
Ir1 N4 C34 C35 178.9(4) . . . . ?
Ir1 N4 C38 C37 -179.1(4) . . . . ?
Ir1 N4 C38 C39 1.9(6) . . . . ?
Ir1 C19 C20 C21 -178.6(4) . . . . ?
Ir1 C19 C24 C23 178.8(4) . . . . ?
Ir1 C19 C24 C25 -1.7(6) . . . . ?
N1 C1 C2 C3 0.5(8) . . . . ?
N1 C5 C6 N2 4.0(6) . . . . ?
N1 C5 C6 C7 -173.1(5) . . . . ?
N2 C6 C7 C8 -0.3(8) . . . . ?
N3 C25 C26 C27 -1.2(8) . . . . ?
N4 C34 C35 C36 -0.1(8) . . . . ?
N4 C38 C39 C40 178.1(5) . . . . ?
N4 C38 C39 C44 0.0(7) . . . . ?
C1 N1 C5 C4 -1.4(7) . . . . ?
C1 N1 C5 C6 178.5(4) . . . . ?
C1 C2 C3 C4 -1.5(8) . . . . ?
C1 C2 C3 C11 -179.4(6) . . . . ?
C2 C3 C4 C5 1.0(8) . . . . ?
C2 C3 C11 C12 -23.8(10) . . . . ?
C2 C3 C11 C13 99.3(8) . . . . ?
C2 C3 C11 C14 -141.2(7) . . . . ?
C3 C4 C5 N1 0.4(8) . . . . ?
C3 C4 C5 C6 -179.4(5) . . . . ?
C4 C3 C11 C12 158.4(7) . . . . ?
C4 C3 C11 C13 -78.4(9) . . . . ?
C4 C3 C11 C14 41.0(9) . . . . ?
C4 C5 C6 N2 -176.2(5) . . . . ?
C4 C5 C6 C7 6.7(8) . . . . ?
C5 N1 C1 C2 0.9(7) . . . . ?
C5 C6 C7 C8 176.8(5) . . . . ?
C6 N2 C10 C9 2.0(8) . . . . ?
C6 C7 C8 C9 1.7(8) . . . . ?
C6 C7 C8 C15 179.1(5) . . . . ?
C7 C8 C9 C10 -1.4(8) . . . . ?
C7 C8 C15 C16 34.8(9) . . . . ?
C7 C8 C15 C17 -84.1(7) . . . . ?
C7 C8 C15 C18 158.1(7) . . . . ?
C8 C9 C10 N2 -0.5(8) . . . . ?
C9 C8 C15 C16 -147.9(7) . . . . ?
C9 C8 C15 C17 93.2(7) . . . . ?
C9 C8 C15 C18 -24.6(9) . . . . ?
C10 N2 C6 C5 -178.9(4) . . . . ?
C10 N2 C6 C7 -1.6(7) . . . . ?
C11 C3 C4 C5 178.9(6) . . . . ?
C15 C8 C9 C10 -178.8(5) . . . . ?
C19 C20 C21 C22 -0.3(9) . . . . ?
C19 C24 C25 N3 -1.4(7) . . . . ?
C19 C24 C25 C26 178.4(5) . . . . ?
C20 C19 C24 C23 0.2(8) . . . . ?
C20 C19 C24 C25 179.7(5) . . . . ?
C20 C21 C22 C23 0.9(9) . . . . ?
C21 C22 C23 C24 -1.0(9) . . . . ?
C22 C23 C24 C19 0.4(9) . . . . ?
C22 C23 C24 C25 -179.0(5) . . . . ?
C23 C24 C25 N3 178.1(5) . . . . ?
C23 C24 C25 C26 -2.1(9) . . . . ?
C24 C19 C20 C21 -0.2(8) . . . . ?
C24 C25 C26 C27 179.0(5) . . . . ?
C25 N3 C29 C28 -0.9(8) . . . . ?
C25 C26 C27 C28 -1.0(8) . . . . ?
C25 C26 C27 C30 179.2(5) . . . . ?
C26 C27 C28 C29 2.2(8) . . . . ?
C26 C27 C30 C31A 110.0(9) . . . . ?
C26 C27 C30 C32A -8.3(9) . . . . ?
C26 C27 C30 C33A -126.8(8) . . . . ?
C26 C27 C30 C31B 54.0(14) . . . . ?
C26 C27 C30 C32B -73.2(13) . . . . ?
C26 C27 C30 C33B 172.2(12) . . . . ?
C27 C28 C29 N3 -1.3(9) . . . . ?
C28 C27 C30 C31A -69.7(9) . . . . ?
C28 C27 C30 C32A 171.9(7) . . . . ?
C28 C27 C30 C33A 53.4(9) . . . . ?
C28 C27 C30 C31B -125.8(13) . . . . ?
C28 C27 C30 C32B 107.0(13) . . . . ?
C28 C27 C30 C33B -7.6(13) . . . . ?
C29 N3 C25 C24 -178.0(5) . . . . ?
C29 N3 C25 C26 2.1(8) . . . . ?
C30 C27 C28 C29 -178.0(5) . . . . ?
C34 N4 C38 C37 -1.4(7) . . . . ?
C34 N4 C38 C39 179.6(4) . . . . ?
C34 C35 C36 C37 -1.3(8) . . . . ?
C34 C35 C36 C45 180.0(5) . . . . ?
C35 C36 C37 C38 1.3(8) . . . . ?
C35 C36 C45 C46 -26.0(10) . . . . ?
C35 C36 C45 C47 96.0(8) . . . . ?
C35 C36 C45 C48 -144.0(7) . . . . ?
C36 C37 C38 N4 0.0(8) . . . . ?
C36 C37 C38 C39 178.9(5) . . . . ?
C37 C36 C45 C46 155.3(7) . . . . ?
C37 C36 C45 C47 -82.7(9) . . . . ?
C37 C36 C45 C48 37.4(9) . . . . ?
C37 C38 C39 C40 -0.9(9) . . . . ?
C37 C38 C39 C44 -179.0(5) . . . . ?
C38 N4 C34 C35 1.4(8) . . . . ?
C38 C39 C40 C41 -179.3(5) . . . . ?
C38 C39 C44 Ir1 -1.9(6) . . . . ?
C38 C39 C44 C43 178.5(5) . . . . ?
C39 C40 C41 C42 1.5(9) . . . . ?
C40 C39 C44 Ir1 180.0(4) . . . . ?
C40 C39 C44 C43 0.4(8) . . . . ?
C40 C41 C42 C43 -0.9(9) . . . . ?
C41 C42 C43 C44 0.0(9) . . . . ?
C42 C43 C44 Ir1 -179.3(4) . . . . ?
C42 C43 C44 C39 0.2(8) . . . . ?
C44 C39 C40 C41 -1.3(9) . . . . ?
C45 C36 C37 C38 -179.9(5) . . . . ?

####################################################################### 
# 
# 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_shelx_CCDC1
_audit_block_doi                 10.5517/cc13x034
_database_code_depnum_ccdc_archive 'CCDC 1039805'
_audit_update_record             
;
2014-12-17 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H62 Cl2 F6 Ir N4 P'
_chemical_formula_weight         1235.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.55450(10)
_cell_length_b                   20.9658(3)
_cell_length_c                   12.6119(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.5550(10)
_cell_angle_gamma                90
_cell_volume                     2785.44(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    12708
_cell_measurement_theta_min      4.1940
_cell_measurement_theta_max      70.4690

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    6.303
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0662
_diffrn_reflns_number            31112
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.511
_diffrn_reflns_theta_max         70.603
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_point_group_measured_fraction_full 0.846
_reflns_number_total             8989
_reflns_number_gt                8225
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.639
_reflns_Friedel_fraction_max     0.676
_reflns_Friedel_fraction_full    0.682

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;

_computing_structure_solution    'SIR-97_(Altomare & al., 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY 3.3(CCDC, 2014)'
_computing_publication_material  'WINGX (L.J. Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0546P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00100(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 2929 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.040(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8989
_refine_ls_number_parameters     659
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0908
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C61 C -0.1896(14) 0.8016(7) -0.5630(11) 0.080(4) Uani 1 1 d . . . . .
H61A H -0.1947 0.7663 -0.6152 0.097 Uiso 1 1 calc R U . . .
H61B H -0.2029 0.8422 -0.6023 0.097 Uiso 1 1 calc R U . . .
Cl1 Cl -0.0421(7) 0.8019(3) -0.4972(7) 0.181(4) Uani 1 1 d . . . . .
Cl2 Cl -0.3082(7) 0.7923(3) -0.4739(6) 0.209(5) Uani 1 1 d . . . . .
P1 P 0.1737(3) 0.67473(16) -0.1696(2) 0.0545(7) Uani 1 1 d . . . . .
F1 F 0.1207(8) 0.6093(4) -0.2206(7) 0.089(3) Uani 1 1 d . . . . .
F2 F 0.2259(7) 0.7399(4) -0.1162(6) 0.077(2) Uani 1 1 d . . . . .
F3 F 0.0421(7) 0.7085(4) -0.2030(7) 0.087(3) Uani 1 1 d . . . . .
F4 F 0.2984(10) 0.6427(6) -0.1277(10) 0.139(5) Uani 1 1 d . . . . .
F5 F 0.2255(11) 0.6950(6) -0.2783(8) 0.129(5) Uani 1 1 d . . . . .
F6 F 0.1112(11) 0.6590(6) -0.0599(8) 0.115(4) Uani 1 1 d . . . . .
Ir1 Ir 0.67083(2) 0.76844(2) 0.05382(2) 0.02454(10) Uani 1 1 d . . . . .
N1 N 0.8044(6) 0.8332(3) 0.0135(5) 0.0262(13) Uani 1 1 d . . . . .
N2 N 0.5487(6) 0.7060(3) 0.1200(5) 0.0256(13) Uani 1 1 d . . . . .
N3 N 0.5417(6) 0.8036(3) -0.0683(5) 0.0261(13) Uani 1 1 d . . . . .
N4 N 0.6984(6) 0.7069(3) -0.0784(5) 0.0226(12) Uani 1 1 d . . . . .
C1 C 0.8933(8) 0.8217(4) -0.0572(7) 0.0348(18) Uani 1 1 d . . . . .
H1 H 0.8828 0.7860 -0.1033 0.042 Uiso 1 1 calc R U . . .
C2 C 0.9972(8) 0.8598(4) -0.0643(7) 0.0365(18) Uani 1 1 d . . . . .
H2 H 1.0586 0.8501 -0.1140 0.044 Uiso 1 1 calc R U . . .
C3 C 1.0131(8) 0.9130(4) 0.0017(7) 0.0321(17) Uani 1 1 d . . . . .
C4 C 0.9180(7) 0.9266(4) 0.0687(7) 0.0326(17) Uani 1 1 d . . . . .
H4 H 0.9231 0.9644 0.1103 0.039 Uiso 1 1 calc R U . . .
C5 C 0.8150(7) 0.8860(4) 0.0761(7) 0.0296(16) Uani 1 1 d . . . . .
C6 C 0.7191(7) 0.8909(4) 0.1559(6) 0.0303(17) Uani 1 1 d . . . . .
C7 C 0.7073(8) 0.9428(4) 0.2220(7) 0.0377(19) Uani 1 1 d . . . . .
H7 H 0.7593 0.9792 0.2139 0.045 Uiso 1 1 calc R U . . .
C8 C 0.6211(8) 0.9424(5) 0.2994(7) 0.041(2) Uani 1 1 d . . . . .
H8 H 0.6127 0.9785 0.3440 0.050 Uiso 1 1 calc R U . . .
C9 C 0.5462(9) 0.8885(5) 0.3117(8) 0.040(2) Uani 1 1 d . . . . .
H9 H 0.4883 0.8872 0.3663 0.048 Uiso 1 1 calc R U . . .
C10 C 0.5561(8) 0.8365(5) 0.2441(7) 0.0318(17) Uani 1 1 d . . . . .
H10 H 0.5039 0.8002 0.2528 0.038 Uiso 1 1 calc R U . . .
C11 C 0.6419(8) 0.8368(4) 0.1630(7) 0.0295(16) Uani 1 1 d . . . . .
C12 C 1.1346(8) 0.9506(4) 0.0071(7) 0.0323(17) Uani 1 1 d . . . . .
C13 C 1.2326(8) 0.9306(4) 0.0798(7) 0.0345(18) Uani 1 1 d . . . . .
C14 C 1.3434(7) 0.9653(4) 0.0864(7) 0.0314(16) Uani 1 1 d . . . . .
H14 H 1.4089 0.9534 0.1377 0.038 Uiso 1 1 calc R U . . .
C15 C 1.3632(8) 1.0174(4) 0.0204(7) 0.0304(16) Uani 1 1 d . . . . .
C16 C 1.2642(8) 1.0358(4) -0.0512(7) 0.0346(18) Uani 1 1 d . . . . .
H16 H 1.2755 1.0712 -0.0966 0.042 Uiso 1 1 calc R U . . .
C17 C 1.1499(8) 1.0035(4) -0.0576(7) 0.0321(17) Uani 1 1 d . . . . .
C18 C 1.2199(10) 0.8725(5) 0.1497(9) 0.051(3) Uani 1 1 d . . . . .
H18A H 1.1358 0.8534 0.1353 0.076 Uiso 1 1 calc R U . . .
H18B H 1.2855 0.8413 0.1344 0.076 Uiso 1 1 calc R U . . .
H18C H 1.2301 0.8852 0.2245 0.076 Uiso 1 1 calc R U . . .
C19 C 1.4843(8) 1.0554(4) 0.0326(8) 0.040(2) Uani 1 1 d . . . . .
H19A H 1.5424 1.0353 0.0862 0.059 Uiso 1 1 calc R U . . .
H19B H 1.5242 1.0567 -0.0355 0.059 Uiso 1 1 calc R U . . .
H19C H 1.4652 1.0989 0.0549 0.059 Uiso 1 1 calc R U . . .
C20 C 1.0413(9) 1.0271(5) -0.1321(9) 0.048(2) Uani 1 1 d . . . . .
H20A H 0.9678 0.9989 -0.1270 0.072 Uiso 1 1 calc R U . . .
H20B H 1.0183 1.0705 -0.1122 0.072 Uiso 1 1 calc R U . . .
H20C H 1.0677 1.0269 -0.2053 0.072 Uiso 1 1 calc R U . . .
C21 C 0.4233(7) 0.7007(4) 0.0940(6) 0.0305(16) Uani 1 1 d . . . . .
H21 H 0.3885 0.7231 0.0334 0.037 Uiso 1 1 calc R U . . .
C22 C 0.3427(7) 0.6639(4) 0.1521(6) 0.0297(16) Uani 1 1 d . . . . .
H22 H 0.2548 0.6615 0.1314 0.036 Uiso 1 1 calc R U . . .
C23 C 0.3919(7) 0.6305(4) 0.2410(6) 0.0300(16) Uani 1 1 d . . . . .
C24 C 0.5217(8) 0.6347(4) 0.2654(7) 0.0282(17) Uani 1 1 d . . . . .
H24 H 0.5583 0.6112 0.3239 0.034 Uiso 1 1 calc R U . . .
C25 C 0.5993(8) 0.6724(4) 0.2066(7) 0.0292(16) Uani 1 1 d . . . . .
C26 C 0.7362(7) 0.6808(4) 0.2282(6) 0.0259(15) Uani 1 1 d . . . . .
C27 C 0.8069(8) 0.6469(4) 0.3050(7) 0.0341(18) Uani 1 1 d . . . . .
H27 H 0.7671 0.6165 0.3478 0.041 Uiso 1 1 calc R U . . .
C28 C 0.9365(8) 0.6575(4) 0.3190(7) 0.0368(19) Uani 1 1 d . . . . .
H28 H 0.9857 0.6351 0.3725 0.044 Uiso 1 1 calc R U . . .
C29 C 0.9930(8) 0.7004(5) 0.2555(7) 0.040(2) Uani 1 1 d . . . . .
H29 H 1.0821 0.7067 0.2650 0.048 Uiso 1 1 calc R U . . .
C30 C 0.9241(7) 0.7354(5) 0.1767(7) 0.0357(18) Uani 1 1 d . . . . .
H30 H 0.9659 0.7654 0.1347 0.043 Uiso 1 1 calc R U . . .
C31 C 0.7930(7) 0.7257(4) 0.1605(6) 0.0297(16) Uani 1 1 d . . . . .
C32 C 0.3124(7) 0.5919(4) 0.3110(6) 0.0304(17) Uani 1 1 d . . . . .
C33 C 0.2729(8) 0.5305(4) 0.2827(8) 0.0333(19) Uani 1 1 d . . . . .
C34 C 0.2024(8) 0.4955(5) 0.3516(8) 0.040(2) Uani 1 1 d . . . . .
H34 H 0.1758 0.4536 0.3320 0.048 Uiso 1 1 calc R U . . .
C35 C 0.1698(7) 0.5201(5) 0.4483(7) 0.0367(19) Uani 1 1 d . . . . .
C36 C 0.2111(8) 0.5815(5) 0.4757(7) 0.0374(19) Uani 1 1 d . . . . .
H36 H 0.1908 0.5988 0.5422 0.045 Uiso 1 1 calc R U . . .
C37 C 0.2805(8) 0.6177(4) 0.4090(7) 0.0352(18) Uani 1 1 d . . . . .
C38 C 0.3075(9) 0.5007(5) 0.1793(8) 0.044(2) Uani 1 1 d . . . . .
H38A H 0.3569 0.5312 0.1398 0.067 Uiso 1 1 calc R U . . .
H38B H 0.3582 0.4622 0.1942 0.067 Uiso 1 1 calc R U . . .
H38C H 0.2298 0.4894 0.1368 0.067 Uiso 1 1 calc R U . . .
C39 C 0.0917(10) 0.4813(6) 0.5227(9) 0.052(3) Uani 1 1 d . . . . .
H39A H 0.0781 0.5062 0.5867 0.078 Uiso 1 1 calc R U . . .
H39B H 0.0095 0.4706 0.4866 0.078 Uiso 1 1 calc R U . . .
H39C H 0.1372 0.4419 0.5426 0.078 Uiso 1 1 calc R U . . .
C40 C 0.3196(8) 0.6842(5) 0.4417(7) 0.042(2) Uani 1 1 d . . . . .
H40A H 0.3680 0.7035 0.3861 0.063 Uiso 1 1 calc R U . . .
H40B H 0.2438 0.7099 0.4520 0.063 Uiso 1 1 calc R U . . .
H40C H 0.3725 0.6825 0.5083 0.063 Uiso 1 1 calc R U . . .
C41 C 0.4710(8) 0.8572(4) -0.0614(6) 0.0310(17) Uani 1 1 d . . . . .
H41 H 0.4705 0.8782 0.0053 0.037 Uiso 1 1 calc R U . . .
C42 C 0.4007(8) 0.8822(4) -0.1450(7) 0.0344(18) Uani 1 1 d . . . . .
H42 H 0.3530 0.9200 -0.1360 0.041 Uiso 1 1 calc R U . . .
C43 C 0.3982(8) 0.8525(4) -0.2448(7) 0.0321(17) Uani 1 1 d . . . . .
C44 C 0.4664(8) 0.7973(4) -0.2518(6) 0.0309(16) Uani 1 1 d . . . . .
H44 H 0.4649 0.7748 -0.3173 0.037 Uiso 1 1 calc R U . . .
C45 C 0.5384(6) 0.7735(6) -0.1635(5) 0.0247(16) Uani 1 1 d . . . . .
C46 C 0.6219(7) 0.7167(4) -0.1679(6) 0.0260(15) Uani 1 1 d . . . . .
C47 C 0.6287(7) 0.6783(4) -0.2564(6) 0.0292(16) Uani 1 1 d . . . . .
H47 H 0.5710 0.6850 -0.3163 0.035 Uiso 1 1 calc R U . . .
C48 C 0.7189(8) 0.6299(4) -0.2593(7) 0.0306(16) Uani 1 1 d . . . . .
C49 C 0.7987(7) 0.6229(4) -0.1683(6) 0.0287(16) Uani 1 1 d . . . . .
H49 H 0.8633 0.5913 -0.1670 0.034 Uiso 1 1 calc R U . . .
C50 C 0.7868(7) 0.6600(4) -0.0811(6) 0.0273(15) Uani 1 1 d . . . . .
H50 H 0.8421 0.6528 -0.0199 0.033 Uiso 1 1 calc R U . . .
C51 C 0.3218(9) 0.8823(4) -0.3380(7) 0.041(2) Uani 1 1 d . . . . .
C52 C 0.1821(13) 0.8880(9) -0.3118(10) 0.092(6) Uani 1 1 d . . . . .
H52A H 0.1483 0.8455 -0.2976 0.139 Uiso 1 1 calc R U . . .
H52B H 0.1758 0.9149 -0.2488 0.139 Uiso 1 1 calc R U . . .
H52C H 0.1330 0.9071 -0.3721 0.139 Uiso 1 1 calc R U . . .
C53 C 0.374(2) 0.9468(7) -0.3596(14) 0.134(9) Uani 1 1 d . . . . .
H53A H 0.3742 0.9727 -0.2949 0.201 Uiso 1 1 calc R U . . .
H53B H 0.4609 0.9426 -0.3818 0.201 Uiso 1 1 calc R U . . .
H53C H 0.3210 0.9674 -0.4162 0.201 Uiso 1 1 calc R U . . .
C54 C 0.3208(13) 0.8415(6) -0.4371(8) 0.066(4) Uani 1 1 d . . . . .
H54A H 0.2864 0.7993 -0.4221 0.099 Uiso 1 1 calc R U . . .
H54B H 0.2677 0.8619 -0.4940 0.099 Uiso 1 1 calc R U . . .
H54C H 0.4076 0.8371 -0.4595 0.099 Uiso 1 1 calc R U . . .
C55 C 0.7347(8) 0.5901(4) -0.3590(6) 0.0343(18) Uani 1 1 d . . . . .
C56 C 0.8542(9) 0.6153(5) -0.4090(7) 0.046(2) Uani 1 1 d . . . . .
H56A H 0.9276 0.6111 -0.3580 0.068 Uiso 1 1 calc R U . . .
H56B H 0.8690 0.5906 -0.4731 0.068 Uiso 1 1 calc R U . . .
H56C H 0.8421 0.6604 -0.4279 0.068 Uiso 1 1 calc R U . . .
C57 C 0.6216(11) 0.5970(5) -0.4389(8) 0.050(2) Uani 1 1 d . . . . .
H57A H 0.6352 0.5708 -0.5016 0.074 Uiso 1 1 calc R U . . .
H57B H 0.5444 0.5828 -0.4065 0.074 Uiso 1 1 calc R U . . .
H57C H 0.6123 0.6418 -0.4602 0.074 Uiso 1 1 calc R U . . .
C58 C 0.7539(12) 0.5199(5) -0.3301(9) 0.048(3) Uani 1 1 d . . . . .
H58A H 0.8269 0.5156 -0.2786 0.071 Uiso 1 1 calc R U . . .
H58B H 0.6776 0.5035 -0.2990 0.071 Uiso 1 1 calc R U . . .
H58C H 0.7697 0.4955 -0.3943 0.071 Uiso 1 1 calc R U . . .


_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
C61 Cl1 1.719(14) . ?
C61 Cl2 1.745(16) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
P1 F4 1.541(8) . ?
P1 F5 1.566(10) . ?
P1 F3 1.593(8) . ?
P1 F1 1.601(9) . ?
P1 F6 1.603(10) . ?
P1 F2 1.606(8) . ?
Ir1 C31 2.015(8) . ?
Ir1 C11 2.024(9) . ?
Ir1 N1 2.045(6) . ?
Ir1 N2 2.050(6) . ?
Ir1 N3 2.124(6) . ?
Ir1 N4 2.142(6) . ?
N1 C1 1.355(11) . ?
N1 C5 1.360(10) . ?
N2 C21 1.349(10) . ?
N2 C25 1.379(10) . ?
N3 C41 1.355(10) . ?
N3 C45 1.354(10) . ?
N4 C50 1.358(10) . ?
N4 C46 1.362(9) . ?
C1 C2 1.363(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.396(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(12) . ?
C3 C12 1.503(11) . ?
C4 C5 1.388(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.474(11) . ?
C6 C7 1.381(12) . ?
C6 C11 1.402(12) . ?
C7 C8 1.375(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(15) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.407(12) . ?
C10 H10 0.9500 . ?
C12 C17 1.393(12) . ?
C12 C13 1.403(12) . ?
C13 C14 1.375(11) . ?
C13 C18 1.515(12) . ?
C14 C15 1.398(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(12) . ?
C15 C19 1.506(11) . ?
C16 C17 1.381(12) . ?
C16 H16 0.9500 . ?
C17 C20 1.520(12) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.391(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(11) . ?
C23 C32 1.492(11) . ?
C24 C25 1.386(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.464(11) . ?
C26 C27 1.383(11) . ?
C26 C31 1.428(11) . ?
C27 C28 1.386(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.365(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.401(12) . ?
C29 H29 0.9500 . ?
C30 C31 1.400(11) . ?
C30 H30 0.9500 . ?
C32 C33 1.393(13) . ?
C32 C37 1.409(12) . ?
C33 C34 1.389(13) . ?
C33 C38 1.511(13) . ?
C34 C35 1.388(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.395(14) . ?
C35 C39 1.523(12) . ?
C36 C37 1.377(13) . ?
C36 H36 0.9500 . ?
C37 C40 1.504(13) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.357(11) . ?
C41 H41 0.9500 . ?
C42 C43 1.403(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.369(12) . ?
C43 C51 1.517(11) . ?
C44 C45 1.400(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.485(13) . ?
C46 C47 1.381(11) . ?
C47 C48 1.394(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.388(11) . ?
C48 C55 1.527(11) . ?
C49 C50 1.359(11) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C53 1.491(15) . ?
C51 C54 1.514(14) . ?
C51 C52 1.536(16) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C57 1.521(12) . ?
C55 C58 1.527(13) . ?
C55 C56 1.539(13) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?

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
Cl1 C61 Cl2 110.7(9) . . ?
Cl1 C61 H61A 109.5 . . ?
Cl2 C61 H61A 109.5 . . ?
Cl1 C61 H61B 109.5 . . ?
Cl2 C61 H61B 109.5 . . ?
H61A C61 H61B 108.1 . . ?
F4 P1 F5 94.7(8) . . ?
F4 P1 F3 175.3(7) . . ?
F5 P1 F3 89.6(6) . . ?
F4 P1 F1 91.9(5) . . ?
F5 P1 F1 90.7(6) . . ?
F3 P1 F1 89.8(4) . . ?
F4 P1 F6 90.2(7) . . ?
F5 P1 F6 174.7(8) . . ?
F3 P1 F6 85.4(6) . . ?
F1 P1 F6 91.0(6) . . ?
F4 P1 F2 88.0(5) . . ?
F5 P1 F2 90.4(5) . . ?
F3 P1 F2 90.2(4) . . ?
F1 P1 F2 178.9(5) . . ?
F6 P1 F2 87.8(5) . . ?
C31 Ir1 C11 88.8(3) . . ?
C31 Ir1 N1 92.2(3) . . ?
C11 Ir1 N1 80.5(3) . . ?
C31 Ir1 N2 80.6(3) . . ?
C11 Ir1 N2 92.9(3) . . ?
N1 Ir1 N2 170.4(2) . . ?
C31 Ir1 N3 173.5(3) . . ?
C11 Ir1 N3 97.5(3) . . ?
N1 Ir1 N3 90.6(2) . . ?
N2 Ir1 N3 97.2(2) . . ?
C31 Ir1 N4 98.0(3) . . ?
C11 Ir1 N4 171.7(3) . . ?
N1 Ir1 N4 94.4(2) . . ?
N2 Ir1 N4 93.0(2) . . ?
N3 Ir1 N4 75.9(2) . . ?
C1 N1 C5 119.4(7) . . ?
C1 N1 Ir1 124.2(5) . . ?
C5 N1 Ir1 115.4(5) . . ?
C21 N2 C25 118.5(7) . . ?
C21 N2 Ir1 125.9(6) . . ?
C25 N2 Ir1 115.2(5) . . ?
C41 N3 C45 117.3(7) . . ?
C41 N3 Ir1 124.9(5) . . ?
C45 N3 Ir1 117.5(6) . . ?
C50 N4 C46 117.5(6) . . ?
C50 N4 Ir1 125.6(5) . . ?
C46 N4 Ir1 116.9(5) . . ?
N1 C1 C2 122.2(8) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C1 C2 C3 119.7(8) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 117.7(8) . . ?
C4 C3 C12 121.0(8) . . ?
C2 C3 C12 121.1(8) . . ?
C3 C4 C5 121.1(8) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
N1 C5 C4 119.7(7) . . ?
N1 C5 C6 114.7(7) . . ?
C4 C5 C6 125.3(8) . . ?
C7 C6 C11 121.5(8) . . ?
C7 C6 C5 123.9(8) . . ?
C11 C6 C5 114.5(8) . . ?
C8 C7 C6 120.9(9) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 119.2(9) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C8 C9 C10 120.2(9) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C11 121.2(9) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C10 117.0(8) . . ?
C6 C11 Ir1 114.6(6) . . ?
C10 C11 Ir1 128.5(7) . . ?
C17 C12 C13 120.8(8) . . ?
C17 C12 C3 121.4(7) . . ?
C13 C12 C3 117.8(7) . . ?
C14 C13 C12 118.2(8) . . ?
C14 C13 C18 119.7(8) . . ?
C12 C13 C18 122.1(8) . . ?
C13 C14 C15 122.3(8) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C16 C15 C14 118.0(7) . . ?
C16 C15 C19 121.2(8) . . ?
C14 C15 C19 120.6(8) . . ?
C17 C16 C15 121.3(8) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C12 119.3(8) . . ?
C16 C17 C20 120.0(8) . . ?
C12 C17 C20 120.7(8) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 122.7(7) . . ?
N2 C21 H21 118.6 . . ?
C22 C21 H21 118.6 . . ?
C21 C22 C23 119.6(7) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 117.3(7) . . ?
C24 C23 C32 119.1(7) . . ?
C22 C23 C32 123.6(7) . . ?
C25 C24 C23 121.7(8) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 N2 120.2(7) . . ?
C24 C25 C26 125.3(8) . . ?
N2 C25 C26 114.5(8) . . ?
C27 C26 C31 122.0(7) . . ?
C27 C26 C25 123.6(7) . . ?
C31 C26 C25 114.4(7) . . ?
C26 C27 C28 119.5(8) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 119.7(8) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 122.3(8) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 H29 118.9 . . ?
C31 C30 C29 119.5(8) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C26 117.1(7) . . ?
C30 C31 Ir1 128.2(6) . . ?
C26 C31 Ir1 114.7(5) . . ?
C33 C32 C37 119.7(8) . . ?
C33 C32 C23 121.3(8) . . ?
C37 C32 C23 119.0(8) . . ?
C34 C33 C32 119.5(9) . . ?
C34 C33 C38 119.3(9) . . ?
C32 C33 C38 121.2(8) . . ?
C35 C34 C33 121.6(10) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C34 C35 C36 118.1(8) . . ?
C34 C35 C39 121.0(10) . . ?
C36 C35 C39 121.0(9) . . ?
C37 C36 C35 121.8(8) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C36 C37 C32 119.3(8) . . ?
C36 C37 C40 119.4(8) . . ?
C32 C37 C40 121.3(8) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 C42 123.2(8) . . ?
N3 C41 H41 118.4 . . ?
C42 C41 H41 118.4 . . ?
C41 C42 C43 120.3(8) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C44 C43 C42 116.9(7) . . ?
C44 C43 C51 123.7(8) . . ?
C42 C43 C51 119.5(8) . . ?
C43 C44 C45 120.8(8) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
N3 C45 C44 121.5(9) . . ?
N3 C45 C46 115.1(6) . . ?
C44 C45 C46 123.3(7) . . ?
N4 C46 C47 121.6(7) . . ?
N4 C46 C45 114.3(6) . . ?
C47 C46 C45 123.9(7) . . ?
C46 C47 C48 121.0(7) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C49 C48 C47 115.9(8) . . ?
C49 C48 C55 122.0(7) . . ?
C47 C48 C55 121.9(7) . . ?
C50 C49 C48 121.7(7) . . ?
C50 C49 H49 119.1 . . ?
C48 C49 H49 119.1 . . ?
N4 C50 C49 122.2(7) . . ?
N4 C50 H50 118.9 . . ?
C49 C50 H50 118.9 . . ?
C53 C51 C54 110.2(12) . . ?
C53 C51 C43 109.3(9) . . ?
C54 C51 C43 112.6(8) . . ?
C53 C51 C52 109.8(13) . . ?
C54 C51 C52 105.3(10) . . ?
C43 C51 C52 109.6(8) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C57 C55 C48 111.9(7) . . ?
C57 C55 C58 109.7(9) . . ?
C48 C55 C58 110.5(7) . . ?
C57 C55 C56 109.0(8) . . ?
C48 C55 C56 106.5(7) . . ?
C58 C55 C56 109.2(8) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 3.3(13) . . . . ?
Ir1 N1 C1 C2 -164.8(7) . . . . ?
N1 C1 C2 C3 -0.9(14) . . . . ?
C1 C2 C3 C4 -3.2(13) . . . . ?
C1 C2 C3 C12 171.3(8) . . . . ?
C2 C3 C4 C5 5.0(12) . . . . ?
C12 C3 C4 C5 -169.5(8) . . . . ?
C1 N1 C5 C4 -1.4(11) . . . . ?
Ir1 N1 C5 C4 167.6(6) . . . . ?
C1 N1 C5 C6 -175.2(7) . . . . ?
Ir1 N1 C5 C6 -6.1(9) . . . . ?
C3 C4 C5 N1 -2.8(12) . . . . ?
C3 C4 C5 C6 170.3(8) . . . . ?
N1 C5 C6 C7 -175.1(7) . . . . ?
C4 C5 C6 C7 11.5(13) . . . . ?
N1 C5 C6 C11 7.3(10) . . . . ?
C4 C5 C6 C11 -166.1(8) . . . . ?
C11 C6 C7 C8 1.8(13) . . . . ?
C5 C6 C7 C8 -175.7(8) . . . . ?
C6 C7 C8 C9 0.8(14) . . . . ?
C7 C8 C9 C10 -2.0(14) . . . . ?
C8 C9 C10 C11 0.6(13) . . . . ?
C7 C6 C11 C10 -3.0(12) . . . . ?
C5 C6 C11 C10 174.6(7) . . . . ?
C7 C6 C11 Ir1 177.4(6) . . . . ?
C5 C6 C11 Ir1 -5.0(9) . . . . ?
C9 C10 C11 C6 1.8(12) . . . . ?
C9 C10 C11 Ir1 -178.6(6) . . . . ?
C4 C3 C12 C17 -93.2(10) . . . . ?
C2 C3 C12 C17 92.5(10) . . . . ?
C4 C3 C12 C13 86.7(10) . . . . ?
C2 C3 C12 C13 -87.6(11) . . . . ?
C17 C12 C13 C14 0.9(13) . . . . ?
C3 C12 C13 C14 -179.0(8) . . . . ?
C17 C12 C13 C18 -178.7(9) . . . . ?
C3 C12 C13 C18 1.4(13) . . . . ?
C12 C13 C14 C15 -2.9(13) . . . . ?
C18 C13 C14 C15 176.7(9) . . . . ?
C13 C14 C15 C16 2.6(12) . . . . ?
C13 C14 C15 C19 178.0(8) . . . . ?
C14 C15 C16 C17 -0.3(12) . . . . ?
C19 C15 C16 C17 -175.7(8) . . . . ?
C15 C16 C17 C12 -1.5(13) . . . . ?
C15 C16 C17 C20 176.5(8) . . . . ?
C13 C12 C17 C16 1.3(13) . . . . ?
C3 C12 C17 C16 -178.8(8) . . . . ?
C13 C12 C17 C20 -176.7(9) . . . . ?
C3 C12 C17 C20 3.2(13) . . . . ?
C25 N2 C21 C22 1.3(12) . . . . ?
Ir1 N2 C21 C22 -170.6(6) . . . . ?
N2 C21 C22 C23 -0.2(13) . . . . ?
C21 C22 C23 C24 -1.6(12) . . . . ?
C21 C22 C23 C32 177.4(8) . . . . ?
C22 C23 C24 C25 2.4(13) . . . . ?
C32 C23 C24 C25 -176.6(8) . . . . ?
C23 C24 C25 N2 -1.4(13) . . . . ?
C23 C24 C25 C26 178.5(8) . . . . ?
C21 N2 C25 C24 -0.5(12) . . . . ?
Ir1 N2 C25 C24 172.2(6) . . . . ?
C21 N2 C25 C26 179.6(7) . . . . ?
Ir1 N2 C25 C26 -7.7(9) . . . . ?
C24 C25 C26 C27 6.3(14) . . . . ?
N2 C25 C26 C27 -173.8(8) . . . . ?
C24 C25 C26 C31 -175.8(8) . . . . ?
N2 C25 C26 C31 4.1(11) . . . . ?
C31 C26 C27 C28 1.6(13) . . . . ?
C25 C26 C27 C28 179.3(8) . . . . ?
C26 C27 C28 C29 -1.3(14) . . . . ?
C27 C28 C29 C30 1.1(15) . . . . ?
C28 C29 C30 C31 -1.2(15) . . . . ?
C29 C30 C31 C26 1.4(13) . . . . ?
C29 C30 C31 Ir1 -179.8(7) . . . . ?
C27 C26 C31 C30 -1.6(12) . . . . ?
C25 C26 C31 C30 -179.6(8) . . . . ?
C27 C26 C31 Ir1 179.4(6) . . . . ?
C25 C26 C31 Ir1 1.4(9) . . . . ?
C24 C23 C32 C33 -100.7(10) . . . . ?
C22 C23 C32 C33 80.3(11) . . . . ?
C24 C23 C32 C37 77.3(10) . . . . ?
C22 C23 C32 C37 -101.7(10) . . . . ?
C37 C32 C33 C34 0.0(12) . . . . ?
C23 C32 C33 C34 178.0(8) . . . . ?
C37 C32 C33 C38 -178.8(8) . . . . ?
C23 C32 C33 C38 -0.8(12) . . . . ?
C32 C33 C34 C35 0.1(13) . . . . ?
C38 C33 C34 C35 178.9(8) . . . . ?
C33 C34 C35 C36 -0.6(13) . . . . ?
C33 C34 C35 C39 179.6(9) . . . . ?
C34 C35 C36 C37 1.0(12) . . . . ?
C39 C35 C36 C37 -179.2(8) . . . . ?
C35 C36 C37 C32 -0.9(12) . . . . ?
C35 C36 C37 C40 178.5(8) . . . . ?
C33 C32 C37 C36 0.4(12) . . . . ?
C23 C32 C37 C36 -177.6(7) . . . . ?
C33 C32 C37 C40 -179.1(8) . . . . ?
C23 C32 C37 C40 2.9(12) . . . . ?
C45 N3 C41 C42 -1.5(13) . . . . ?
Ir1 N3 C41 C42 172.1(7) . . . . ?
N3 C41 C42 C43 0.3(14) . . . . ?
C41 C42 C43 C44 1.6(13) . . . . ?
C41 C42 C43 C51 -178.4(8) . . . . ?
C42 C43 C44 C45 -2.2(13) . . . . ?
C51 C43 C44 C45 177.8(8) . . . . ?
C41 N3 C45 C44 0.9(12) . . . . ?
Ir1 N3 C45 C44 -173.2(6) . . . . ?
C41 N3 C45 C46 177.5(7) . . . . ?
Ir1 N3 C45 C46 3.4(10) . . . . ?
C43 C44 C45 N3 1.0(13) . . . . ?
C43 C44 C45 C46 -175.3(8) . . . . ?
C50 N4 C46 C47 3.3(11) . . . . ?
Ir1 N4 C46 C47 -177.7(6) . . . . ?
C50 N4 C46 C45 -173.1(7) . . . . ?
Ir1 N4 C46 C45 5.9(9) . . . . ?
N3 C45 C46 N4 -6.0(11) . . . . ?
C44 C45 C46 N4 170.4(8) . . . . ?
N3 C45 C46 C47 177.6(7) . . . . ?
C44 C45 C46 C47 -5.9(13) . . . . ?
N4 C46 C47 C48 -3.2(12) . . . . ?
C45 C46 C47 C48 172.9(8) . . . . ?
C46 C47 C48 C49 0.6(11) . . . . ?
C46 C47 C48 C55 -175.5(7) . . . . ?
C47 C48 C49 C50 1.7(12) . . . . ?
C55 C48 C49 C50 177.8(8) . . . . ?
C46 N4 C50 C49 -1.0(11) . . . . ?
Ir1 N4 C50 C49 -179.8(6) . . . . ?
C48 C49 C50 N4 -1.6(12) . . . . ?
C44 C43 C51 C53 -118.1(14) . . . . ?
C42 C43 C51 C53 61.9(15) . . . . ?
C44 C43 C51 C54 4.6(14) . . . . ?
C42 C43 C51 C54 -175.4(10) . . . . ?
C44 C43 C51 C52 121.5(11) . . . . ?
C42 C43 C51 C52 -58.6(13) . . . . ?
C49 C48 C55 C57 168.6(8) . . . . ?
C47 C48 C55 C57 -15.5(12) . . . . ?
C49 C48 C55 C58 46.1(11) . . . . ?
C47 C48 C55 C58 -138.0(9) . . . . ?
C49 C48 C55 C56 -72.4(10) . . . . ?
C47 C48 C55 C56 103.4(9) . . . . ?

_refine_diff_density_max         1.379
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.158

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_shelx_CCDC2
_audit_block_doi                 10.5517/cc13w505
_database_code_depnum_ccdc_archive 'CCDC 1038996'
_audit_update_record             
;
2014-12-12 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H82 F6 Ir N4 O P'
_chemical_formula_weight         1212.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.71010(10)
_cell_length_b                   20.1747(2)
_cell_length_c                   14.31870(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.5330(10)
_cell_angle_gamma                90
_cell_volume                     2933.44(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    19385
_cell_measurement_theta_min      4.3560
_cell_measurement_theta_max      70.5440

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.038
_exptl_absorpt_coefficient_mu    5.162
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.495
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      140(2)
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0662
_diffrn_reflns_number            34539
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.925
_diffrn_reflns_theta_max         70.685
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             10848
_reflns_number_gt                10244
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.876
_reflns_Friedel_fraction_max     0.929
_reflns_Friedel_fraction_full    0.937

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;

_computing_structure_solution    'SIR-97_(Altomare & al., 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY 3.3(CCDC, 2014)'
_computing_publication_material  'WINGX (L.J. Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0829P)²+3.6545P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00181(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 4479 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10848
_refine_ls_number_parameters     655
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1087
_refine_ls_wR_factor_gt          0.1007
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_restrained_S_all      0.881
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.6973(2) 0.41357(14) 0.89955(18) 0.0432(5) Uani 1 1 d . . . . .
F1 F 0.7327(7) 0.4641(4) 0.8268(5) 0.0664(17) Uani 1 1 d . . . . .
F2 F 0.6660(7) 0.3632(4) 0.9744(6) 0.072(2) Uani 1 1 d . . . . .
F3 F 0.5811(6) 0.4608(4) 0.9047(6) 0.0672(19) Uani 1 1 d . . . . .
F4 F 0.8148(6) 0.3652(3) 0.8955(5) 0.0549(15) Uani 1 1 d . . . . .
F5 F 0.7986(6) 0.4529(4) 0.9895(5) 0.0567(15) Uani 1 1 d . . . . .
F6 F 0.6002(7) 0.3758(4) 0.8082(6) 0.071(2) Uani 1 1 d . . . . .
Ir1 Ir 1.02970(2) 0.65649(3) 0.86850(2) 0.02761(12) Uani 1 1 d . . . . .
N1 N 0.8907(6) 0.6393(3) 0.9454(5) 0.0315(18) Uani 1 1 d . . . . .
N2 N 1.1389(6) 0.6778(4) 1.0188(4) 0.0334(16) Uani 1 1 d . . . . .
N3 N 0.9621(6) 0.7518(4) 0.8338(5) 0.0314(14) Uani 1 1 d . . . . .
N4 N 1.0951(6) 0.5599(4) 0.8785(5) 0.0310(14) Uani 1 1 d . . . . .
C1 C 0.7639(8) 0.6212(5) 0.9020(7) 0.0386(19) Uani 1 1 d . . . . .
H1 H 0.7300 0.6192 0.8321 0.046 Uiso 1 1 calc R U . . .
C2 C 0.6826(9) 0.6057(5) 0.9565(7) 0.041(2) Uani 1 1 d . . . . .
H2 H 0.5934 0.5943 0.9236 0.049 Uiso 1 1 calc R U . . .
C3 C 0.7289(9) 0.6065(5) 1.0579(7) 0.041(2) Uani 1 1 d . . . . .
C4 C 0.8590(9) 0.6257(5) 1.1012(7) 0.042(2) Uani 1 1 d . . . . .
H4 H 0.8947 0.6270 1.1710 0.051 Uiso 1 1 calc R U . . .
C5 C 0.9385(8) 0.6431(4) 1.0448(6) 0.032(2) Uani 1 1 d . . . . .
C6 C 1.0759(7) 0.6667(5) 1.0854(5) 0.034(2) Uani 1 1 d . . . . .
C7 C 1.1369(9) 0.6802(5) 1.1842(6) 0.039(2) Uani 1 1 d . . . . .
H7 H 1.0914 0.6712 1.2299 0.047 Uiso 1 1 calc R U . . .
C8 C 1.2638(9) 0.7068(5) 1.2182(6) 0.042(2) Uani 1 1 d . . . . .
C9 C 1.3252(9) 0.7192(5) 1.1475(6) 0.042(2) Uani 1 1 d . . . . .
H9 H 1.4110 0.7378 1.1661 0.050 Uiso 1 1 calc R U . . .
C10 C 1.2595(8) 0.7039(5) 1.0495(6) 0.0356(18) Uani 1 1 d . . . . .
H10 H 1.3025 0.7125 1.0021 0.043 Uiso 1 1 calc R U . . .
C11 C 0.6430(10) 0.5871(5) 1.1203(8) 0.045(2) Uani 1 1 d . . . . .
C12 C 0.5011(11) 0.5740(6) 1.0583(10) 0.059(3) Uani 1 1 d . . . . .
H12A H 0.4987 0.5389 1.0104 0.089 Uiso 1 1 calc R U . . .
H12B H 0.4505 0.5601 1.1012 0.089 Uiso 1 1 calc R U . . .
H12C H 0.4627 0.6146 1.0234 0.089 Uiso 1 1 calc R U . . .
C13 C 0.6996(17) 0.5227(7) 1.1773(11) 0.078(5) Uani 1 1 d . . . . .
H13A H 0.6989 0.4872 1.1303 0.118 Uiso 1 1 calc R U . . .
H13B H 0.7903 0.5306 1.2195 0.118 Uiso 1 1 calc R U . . .
H13C H 0.6456 0.5095 1.2180 0.118 Uiso 1 1 calc R U . . .
C14 C 0.6448(11) 0.6418(6) 1.1942(9) 0.060(4) Uani 1 1 d . . . . .
H14A H 0.5892 0.6288 1.2339 0.089 Uiso 1 1 calc R U . . .
H14B H 0.7353 0.6487 1.2374 0.089 Uiso 1 1 calc R U . . .
H14C H 0.6110 0.6829 1.1589 0.089 Uiso 1 1 calc R U . . .
C15 C 1.3279(10) 0.7235(5) 1.3279(6) 0.047(2) Uani 1 1 d . . . . .
C16 C 1.3286(11) 0.6620(8) 1.3884(6) 0.059(3) Uani 1 1 d . . . . .
H16A H 1.2383 0.6456 1.3742 0.089 Uiso 1 1 calc R U . . .
H16B H 1.3827 0.6277 1.3716 0.089 Uiso 1 1 calc R U . . .
H16C H 1.3651 0.6727 1.4586 0.089 Uiso 1 1 calc R U . . .
C17 C 1.2428(15) 0.7776(7) 1.3542(8) 0.071(4) Uani 1 1 d . . . . .
H17A H 1.1525 0.7614 1.3399 0.107 Uiso 1 1 calc R U . . .
H17B H 1.2793 0.7884 1.4244 0.107 Uiso 1 1 calc R U . . .
H17C H 1.2427 0.8175 1.3150 0.107 Uiso 1 1 calc R U . . .
C18 C 1.4681(12) 0.7488(6) 1.3501(7) 0.056(3) Uani 1 1 d . . . . .
H18A H 1.4679 0.7887 1.3109 0.084 Uiso 1 1 calc R U . . .
H18B H 1.5045 0.7595 1.4203 0.084 Uiso 1 1 calc R U . . .
H18C H 1.5222 0.7145 1.3333 0.084 Uiso 1 1 calc R U . . .
C19 C 1.0047(10) 0.8057(6) 0.8897(8) 0.038(2) Uani 1 1 d . . . . .
H19 H 1.0673 0.8002 0.9533 0.046 Uiso 1 1 calc R U . . .
C20 C 0.9615(8) 0.8680(4) 0.8590(6) 0.0358(18) Uani 1 1 d . . . . .
H20 H 0.9953 0.9047 0.9009 0.043 Uiso 1 1 calc R U . . .
C21 C 0.8676(8) 0.8787(4) 0.7660(6) 0.0374(18) Uani 1 1 d . . . . .
C22 C 0.8258(8) 0.8221(5) 0.7095(6) 0.0353(17) Uani 1 1 d . . . . .
H22 H 0.7635 0.8264 0.6456 0.042 Uiso 1 1 calc R U . . .
C23 C 0.8713(7) 0.7599(4) 0.7427(6) 0.0309(16) Uani 1 1 d . . . . .
C24 C 0.8338(8) 0.6986(5) 0.6875(6) 0.0300(16) Uani 1 1 d . . . . .
C25 C 0.7356(9) 0.6939(5) 0.5967(7) 0.040(2) Uani 1 1 d . . . . .
H25 H 0.6909 0.7326 0.5656 0.048 Uiso 1 1 calc R U . . .
C26 C 0.7030(10) 0.6321(5) 0.5512(7) 0.043(2) Uani 1 1 d . . . . .
H26 H 0.6362 0.6296 0.4890 0.052 Uiso 1 1 calc R U . . .
C27 C 0.7657(10) 0.5742(5) 0.5946(7) 0.043(2) Uani 1 1 d . . . . .
C28 C 0.8658(9) 0.5796(5) 0.6846(6) 0.0367(18) Uani 1 1 d . . . . .
H28 H 0.9121 0.5409 0.7145 0.044 Uiso 1 1 calc R U . . .
C29 C 0.8994(8) 0.6406(5) 0.7318(6) 0.038(3) Uani 1 1 d . . . . .
C30 C 0.8206(11) 0.9488(5) 0.7321(9) 0.055(3) Uani 1 1 d . . . . .
C31 C 0.9366(16) 0.9919(7) 0.7403(12) 0.092(6) Uani 1 1 d . . . . .
H31A H 0.9972 0.9905 0.8079 0.137 Uiso 1 1 calc R U . . .
H31B H 0.9819 0.9761 0.6949 0.137 Uiso 1 1 calc R U . . .
H31C H 0.9070 1.0376 0.7234 0.137 Uiso 1 1 calc R U . . .
C32 C 0.7466(19) 0.9762(7) 0.8013(15) 0.096(6) Uani 1 1 d . . . . .
H32A H 0.8066 0.9771 0.8692 0.144 Uiso 1 1 calc R U . . .
H32B H 0.7154 1.0212 0.7808 0.144 Uiso 1 1 calc R U . . .
H32C H 0.6713 0.9476 0.7976 0.144 Uiso 1 1 calc R U . . .
C33 C 0.7241(18) 0.9488(7) 0.6306(13) 0.113(8) Uani 1 1 d . . . . .
H33A H 0.6959 0.9943 0.6111 0.170 Uiso 1 1 calc R U . . .
H33B H 0.7656 0.9301 0.5846 0.170 Uiso 1 1 calc R U . . .
H33C H 0.6474 0.9219 0.6295 0.170 Uiso 1 1 calc R U . . .
C34 C 0.7260(14) 0.5068(6) 0.5453(8) 0.064(4) Uani 1 1 d . . . . .
C35 C 0.690(2) 0.5115(7) 0.4350(9) 0.092(6) Uani 1 1 d . . . . .
H35A H 0.6654 0.4676 0.4058 0.138 Uiso 1 1 calc R U . . .
H35B H 0.6162 0.5421 0.4097 0.138 Uiso 1 1 calc R U . . .
H35C H 0.7662 0.5280 0.4176 0.138 Uiso 1 1 calc R U . . .
C36 C 0.600(2) 0.4863(10) 0.5665(12) 0.113(8) Uani 1 1 d . . . . .
H36A H 0.6180 0.4825 0.6378 0.169 Uiso 1 1 calc R U . . .
H36B H 0.5316 0.5198 0.5400 0.169 Uiso 1 1 calc R U . . .
H36C H 0.5696 0.4434 0.5353 0.169 Uiso 1 1 calc R U . . .
C37 C 0.8231(19) 0.4540(7) 0.5879(12) 0.097(6) Uani 1 1 d . . . . .
H37A H 0.8427 0.4532 0.6595 0.145 Uiso 1 1 calc R U . . .
H37B H 0.7869 0.4111 0.5602 0.145 Uiso 1 1 calc R U . . .
H37C H 0.9042 0.4629 0.5722 0.145 Uiso 1 1 calc R U . . .
C38 C 1.0409(10) 0.5085(5) 0.9120(7) 0.034(2) Uani 1 1 d . . . . .
H38 H 0.9761 0.5175 0.9427 0.041 Uiso 1 1 calc R U . . .
C39 C 1.0753(8) 0.4444(5) 0.9038(7) 0.0393(19) Uani 1 1 d . . . . .
H39 H 1.0347 0.4097 0.9285 0.047 Uiso 1 1 calc R U . . .
C40 C 1.1713(8) 0.4296(5) 0.8586(8) 0.042(2) Uani 1 1 d . . . . .
C41 C 1.2279(8) 0.4833(5) 0.8265(8) 0.043(2) Uani 1 1 d . . . . .
H41 H 1.2951 0.4754 0.7977 0.052 Uiso 1 1 calc R U . . .
C42 C 1.1896(7) 0.5475(5) 0.8352(6) 0.0334(17) Uani 1 1 d . . . . .
C43 C 1.2415(10) 0.6057(6) 0.8024(8) 0.038(2) Uani 1 1 d . . . . .
C44 C 1.3445(11) 0.6062(6) 0.7631(10) 0.046(3) Uani 1 1 d . . . . .
H44 H 1.3819 0.5654 0.7524 0.055 Uiso 1 1 calc R U . . .
C45 C 1.3935(8) 0.6643(7) 0.7395(7) 0.051(3) Uani 1 1 d . . . . .
H45 H 1.4637 0.6631 0.7124 0.061 Uiso 1 1 calc R U . . .
C46 C 1.3421(12) 0.7245(6) 0.7547(8) 0.045(3) Uani 1 1 d . . . . .
C47 C 1.2309(11) 0.7237(6) 0.7874(7) 0.038(2) Uani 1 1 d . . . . .
H47 H 1.1897 0.7646 0.7925 0.046 Uiso 1 1 calc R U . . .
C48 C 1.1803(7) 0.6669(5) 0.8118(5) 0.031(2) Uani 1 1 d . . . . .
C49 C 1.2092(10) 0.3575(5) 0.8454(11) 0.057(3) Uani 1 1 d . . . . .
C50 C 1.092(2) 0.3155(10) 0.819(3) 0.24(2) Uani 1 1 d . . . . .
H50A H 1.0254 0.3336 0.7612 0.354 Uiso 1 1 calc R U . . .
H50B H 1.1156 0.2705 0.8052 0.354 Uiso 1 1 calc R U . . .
H50C H 1.0566 0.3141 0.8747 0.354 Uiso 1 1 calc R U . . .
C51 C 1.322(3) 0.3404(9) 0.9298(18) 0.174(15) Uani 1 1 d . . . . .
H51A H 1.3917 0.3733 0.9373 0.261 Uiso 1 1 calc R U . . .
H51B H 1.2953 0.3400 0.9893 0.261 Uiso 1 1 calc R U . . .
H51C H 1.3543 0.2964 0.9198 0.261 Uiso 1 1 calc R U . . .
C52 C 1.262(2) 0.3511(9) 0.7593(15) 0.109(7) Uani 1 1 d . . . . .
H52A H 1.1919 0.3618 0.6980 0.164 Uiso 1 1 calc R U . . .
H52B H 1.3357 0.3817 0.7682 0.164 Uiso 1 1 calc R U . . .
H52C H 1.2919 0.3055 0.7560 0.164 Uiso 1 1 calc R U . . .
C53 C 1.4051(15) 0.7887(6) 0.7372(10) 0.065(4) Uani 1 1 d . . . . .
C54 C 1.5568(18) 0.7859(8) 0.8096(12) 0.094(6) Uani 1 1 d . . . . .
H54A H 1.6000 0.7464 0.7945 0.141 Uiso 1 1 calc R U . . .
H54B H 1.6037 0.8256 0.7996 0.141 Uiso 1 1 calc R U . . .
H54C H 1.5580 0.7841 0.8783 0.141 Uiso 1 1 calc R U . . .
C55 C 1.4196(19) 0.7919(8) 0.6387(10) 0.083(5) Uani 1 1 d . . . . .
H55A H 1.4515 0.7491 0.6230 0.125 Uiso 1 1 calc R U . . .
H55B H 1.3341 0.8020 0.5899 0.125 Uiso 1 1 calc R U . . .
H55C H 1.4829 0.8267 0.6375 0.125 Uiso 1 1 calc R U . . .
C56 C 1.358(2) 0.8499(7) 0.7702(16) 0.114(8) Uani 1 1 d . . . . .
H56A H 1.3511 0.8432 0.8363 0.171 Uiso 1 1 calc R U . . .
H56B H 1.4196 0.8860 0.7720 0.171 Uiso 1 1 calc R U . . .
H56C H 1.2709 0.8613 0.7244 0.171 Uiso 1 1 calc R U . . .
O1A O 0.9529(11) 0.6677(7) 1.4114(8) 0.032(3) Uiso 0.568(15) 1 d . . P A 1
C62A C 1.044(2) 0.5871(12) 1.4765(19) 0.057(5) Uiso 0.568(15) 1 d . . P A 1
H62A H 1.0862 0.5606 1.4376 0.085 Uiso 0.568(15) 1 calc R U P A 1
H62B H 1.1105 0.6018 1.5373 0.085 Uiso 0.568(15) 1 calc R U P A 1
H62C H 0.9775 0.5602 1.4928 0.085 Uiso 0.568(15) 1 calc R U P A 1
C61A C 0.9861(18) 0.6400(10) 1.4241(11) 0.019(3) Uiso 0.568(15) 1 d . . P A 1
H61A H 1.0648 0.6551 1.4081 0.023 Uiso 0.568(15) 1 calc R U P A 1
H61B H 0.9358 0.6148 1.3648 0.023 Uiso 0.568(15) 1 calc R U P A 1
C63A C 0.970(3) 0.7440(14) 1.472(2) 0.070(6) Uiso 0.568(15) 1 d . . P A 1
H63A H 0.9714 0.7747 1.4179 0.083 Uiso 0.568(15) 1 calc R U P A 1
H63B H 0.8811 0.7497 1.4778 0.083 Uiso 0.568(15) 1 calc R U P A 1
C64A C 1.0091(16) 0.7614(11) 1.5134(14) 0.028(4) Uiso 0.568(15) 1 d . . P A 1
H64A H 0.9742 0.8064 1.5130 0.042 Uiso 0.568(15) 1 calc R U P A 1
H64B H 1.0076 0.7383 1.5731 0.042 Uiso 0.568(15) 1 calc R U P A 1
H64C H 1.0999 0.7638 1.5120 0.042 Uiso 0.568(15) 1 calc R U P A 1
O1B O 1.0390(15) 0.6732(7) 1.5331(12) 0.047(4) Uiso 0.432(15) 1 d . . P A 2
C61B C 1.018(2) 0.6157(13) 1.4391(15) 0.021(4) Uiso 0.432(15) 1 d . . P A 2
H61C H 0.9252 0.6024 1.4069 0.025 Uiso 0.432(15) 1 calc R U P A 2
H61D H 1.0606 0.6284 1.3897 0.025 Uiso 0.432(15) 1 calc R U P A 2
C63B C 0.978(2) 0.7037(13) 1.4365(17) 0.038(5) Uiso 0.432(15) 1 d . . P A 2
H63C H 0.8849 0.6920 1.4031 0.045 Uiso 0.432(15) 1 calc R U P A 2
H63D H 1.0317 0.7029 1.3914 0.045 Uiso 0.432(15) 1 calc R U P A 2
C62B C 1.1038(18) 0.5621(9) 1.5219(14) 0.030(4) Uiso 0.432(15) 1 d . . P A 2
H62D H 1.1108 0.5202 1.4895 0.045 Uiso 0.432(15) 1 calc R U P A 2
H62E H 1.1922 0.5799 1.5543 0.045 Uiso 0.432(15) 1 calc R U P A 2
H62F H 1.0595 0.5545 1.5712 0.045 Uiso 0.432(15) 1 calc R U P A 2
C64B C 1.0083(19) 0.7801(13) 1.5269(15) 0.025(5) Uiso 0.432(15) 1 d . . P A 2
H64D H 0.9772 0.8206 1.4890 0.038 Uiso 0.432(15) 1 calc R U P A 2
H64E H 0.9601 0.7735 1.5740 0.038 Uiso 0.432(15) 1 calc R U P A 2
H64F H 1.1027 0.7840 1.5626 0.038 Uiso 0.432(15) 1 calc R U P A 2


_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
P1 F6 1.584(7) . ?
P1 F2 1.588(8) . ?
P1 F1 1.588(8) . ?
P1 F3 1.588(6) . ?
P1 F5 1.606(7) . ?
P1 F4 1.607(6) . ?
Ir1 C48 2.034(7) . ?
Ir1 N3 2.059(8) . ?
Ir1 N4 2.061(7) . ?
Ir1 C29 2.036(8) . ?
Ir1 N2 2.141(6) . ?
Ir1 N1 2.143(6) . ?
N1 C1 1.351(12) . ?
N1 C5 1.353(10) . ?
N2 C6 1.351(10) . ?
N2 C10 1.334(11) . ?
N3 C23 1.366(11) . ?
N3 C19 1.342(13) . ?
N4 C38 1.348(13) . ?
N4 C42 1.367(10) . ?
C1 C2 1.377(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(15) . ?
C3 C11 1.523(11) . ?
C4 C5 1.392(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.478(11) . ?
C6 C7 1.383(11) . ?
C7 C8 1.396(15) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(14) . ?
C8 C15 1.537(11) . ?
C9 C10 1.390(12) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C14 1.525(15) . ?
C11 C12 1.519(17) . ?
C11 C13 1.551(14) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C18 1.520(17) . ?
C15 C16 1.513(19) . ?
C15 C17 1.544(13) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.363(15) . ?
C19 H19 0.9500 . ?
C20 C21 1.407(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(13) . ?
C21 C30 1.527(14) . ?
C22 C23 1.374(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.455(13) . ?
C24 C25 1.392(13) . ?
C24 C29 1.407(12) . ?
C25 C26 1.398(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(15) . ?
C26 H26 0.9500 . ?
C27 C28 1.395(12) . ?
C27 C34 1.529(15) . ?
C28 C29 1.395(13) . ?
C28 H28 0.9500 . ?
C30 C33 1.492(16) . ?
C30 C31 1.490(16) . ?
C30 C32 1.55(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.505(15) . ?
C34 C36 1.53(2) . ?
C34 C37 1.48(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.360(14) . ?
C38 H38 0.9500 . ?
C39 C40 1.410(12) . ?
C39 H39 0.9500 . ?
C40 C41 1.389(14) . ?
C40 C49 1.537(13) . ?
C41 C42 1.377(14) . ?
C41 H41 0.9500 . ?
C42 C43 1.439(15) . ?
C43 C44 1.389(15) . ?
C43 C48 1.425(16) . ?
C44 C45 1.370(18) . ?
C44 H44 0.9500 . ?
C45 C46 1.379(18) . ?
C45 H45 0.9500 . ?
C46 C47 1.411(16) . ?
C46 C53 1.518(16) . ?
C47 C48 1.361(15) . ?
C47 H47 0.9500 . ?
C49 C51 1.45(2) . ?
C49 C50 1.461(16) . ?
C49 C52 1.52(2) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C56 1.468(17) . ?
C53 C55 1.469(15) . ?
C53 C54 1.63(2) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
O1A C61A 0.657(19) . ?
O1A C63A 1.75(3) . ?
C62A C61A 1.34(3) . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A H62C 0.9800 . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C63A C64A 0.71(3) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
O1B C63B 1.46(3) . ?
O1B C61B 1.74(2) . ?
C61B C62B 1.65(3) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C63B C64B 1.97(4) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?

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
F6 P1 F2 91.4(5) . . ?
F6 P1 F1 89.9(4) . . ?
F2 P1 F1 178.4(4) . . ?
F6 P1 F3 90.5(4) . . ?
F2 P1 F3 90.9(4) . . ?
F1 P1 F3 90.0(4) . . ?
F6 P1 F5 177.9(5) . . ?
F2 P1 F5 90.5(4) . . ?
F1 P1 F5 88.1(4) . . ?
F3 P1 F5 90.3(4) . . ?
F6 P1 F4 89.7(4) . . ?
F2 P1 F4 88.4(4) . . ?
F1 P1 F4 90.7(4) . . ?
F3 P1 F4 179.3(5) . . ?
F5 P1 F4 89.5(3) . . ?
C48 Ir1 N3 94.0(3) . . ?
C48 Ir1 N4 80.2(3) . . ?
N3 Ir1 N4 170.3(3) . . ?
C48 Ir1 C29 91.2(3) . . ?
N3 Ir1 C29 80.4(3) . . ?
N4 Ir1 C29 91.8(3) . . ?
C48 Ir1 N2 97.6(3) . . ?
N3 Ir1 N2 95.4(3) . . ?
N4 Ir1 N2 93.2(2) . . ?
C29 Ir1 N2 170.6(3) . . ?
C48 Ir1 N1 172.1(3) . . ?
N3 Ir1 N1 91.6(2) . . ?
N4 Ir1 N1 95.0(3) . . ?
C29 Ir1 N1 95.3(3) . . ?
N2 Ir1 N1 76.3(3) . . ?
C1 N1 C5 119.2(7) . . ?
C1 N1 Ir1 124.6(5) . . ?
C5 N1 Ir1 116.0(5) . . ?
C6 N2 C10 118.8(7) . . ?
C6 N2 Ir1 116.2(5) . . ?
C10 N2 Ir1 124.9(6) . . ?
C23 N3 C19 118.4(8) . . ?
C23 N3 Ir1 115.6(6) . . ?
C19 N3 Ir1 125.9(6) . . ?
C38 N4 C42 119.1(8) . . ?
C38 N4 Ir1 125.2(6) . . ?
C42 N4 Ir1 115.2(6) . . ?
N1 C1 C2 121.6(8) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C3 C2 C1 121.0(9) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 116.5(8) . . ?
C2 C3 C11 122.3(9) . . ?
C4 C3 C11 121.2(9) . . ?
C5 C4 C3 121.6(8) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
N1 C5 C4 120.0(8) . . ?
N1 C5 C6 115.4(7) . . ?
C4 C5 C6 124.6(7) . . ?
N2 C6 C7 120.6(8) . . ?
N2 C6 C5 115.7(6) . . ?
C7 C6 C5 123.7(7) . . ?
C6 C7 C8 121.6(8) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C9 C8 C7 116.5(8) . . ?
C9 C8 C15 122.8(10) . . ?
C7 C8 C15 120.7(9) . . ?
C8 C9 C10 119.3(9) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
N2 C10 C9 123.2(9) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C14 C11 C3 110.1(9) . . ?
C14 C11 C12 108.7(8) . . ?
C3 C11 C12 112.4(9) . . ?
C14 C11 C13 108.9(10) . . ?
C3 C11 C13 108.4(7) . . ?
C12 C11 C13 108.3(11) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C15 C16 109.3(8) . . ?
C18 C15 C8 112.2(9) . . ?
C16 C15 C8 108.9(9) . . ?
C18 C15 C17 109.4(10) . . ?
C16 C15 C17 109.7(10) . . ?
C8 C15 C17 107.3(7) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C20 122.6(9) . . ?
N3 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
C19 C20 C21 121.0(9) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C22 C21 C20 115.2(8) . . ?
C22 C21 C30 124.3(8) . . ?
C20 C21 C30 120.5(8) . . ?
C23 C22 C21 122.4(8) . . ?
C23 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
N3 C23 C22 120.5(8) . . ?
N3 C23 C24 114.0(8) . . ?
C22 C23 C24 125.6(8) . . ?
C25 C24 C29 119.0(9) . . ?
C25 C24 C23 124.2(9) . . ?
C29 C24 C23 116.8(7) . . ?
C26 C25 C24 119.9(9) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 121.8(8) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C28 117.8(9) . . ?
C26 C27 C34 121.1(9) . . ?
C28 C27 C34 121.0(9) . . ?
C29 C28 C27 121.4(9) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C24 120.1(8) . . ?
C28 C29 Ir1 126.6(7) . . ?
C24 C29 Ir1 113.2(7) . . ?
C33 C30 C21 111.4(9) . . ?
C33 C30 C31 112.3(13) . . ?
C21 C30 C31 109.5(10) . . ?
C33 C30 C32 106.6(14) . . ?
C21 C30 C32 108.1(10) . . ?
C31 C30 C32 108.9(13) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C27 111.6(9) . . ?
C35 C34 C36 106.3(12) . . ?
C27 C34 C36 106.4(13) . . ?
C35 C34 C37 112.9(14) . . ?
C27 C34 C37 113.2(9) . . ?
C36 C34 C37 105.8(14) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 C39 122.7(9) . . ?
N4 C38 H38 118.6 . . ?
C39 C38 H38 118.6 . . ?
C38 C39 C40 119.9(9) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C41 C40 C39 116.4(8) . . ?
C41 C40 C49 122.5(8) . . ?
C39 C40 C49 121.1(9) . . ?
C40 C41 C42 122.0(8) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 H41 119.0 . . ?
N4 C42 C41 119.8(8) . . ?
N4 C42 C43 114.7(8) . . ?
C41 C42 C43 125.5(8) . . ?
C44 C43 C48 118.7(10) . . ?
C44 C43 C42 125.3(11) . . ?
C48 C43 C42 116.0(8) . . ?
C45 C44 C43 121.5(11) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C46 C45 C44 120.7(8) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C45 C46 C47 117.7(10) . . ?
C45 C46 C53 120.3(10) . . ?
C47 C46 C53 122.0(11) . . ?
C48 C47 C46 122.8(10) . . ?
C48 C47 H47 118.6 . . ?
C46 C47 H47 118.6 . . ?
C47 C48 C43 118.3(7) . . ?
C47 C48 Ir1 128.4(8) . . ?
C43 C48 Ir1 113.3(7) . . ?
C51 C49 C50 119(2) . . ?
C51 C49 C52 103.4(17) . . ?
C50 C49 C52 104.8(17) . . ?
C51 C49 C40 107.7(11) . . ?
C50 C49 C40 110.0(10) . . ?
C52 C49 C40 111.2(12) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C56 C53 C55 115.2(13) . . ?
C56 C53 C46 116.6(10) . . ?
C55 C53 C46 112.6(11) . . ?
C56 C53 C54 101.6(14) . . ?
C55 C53 C54 103.0(13) . . ?
C46 C53 C54 105.7(11) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C61A O1A C63A 131(2) . . ?
C61A C62A H62A 109.5 . . ?
C61A C62A H62B 109.5 . . ?
H62A C62A H62B 109.5 . . ?
C61A C62A H62C 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
O1A C61A C62A 162(2) . . ?
O1A C61A H61A 95.7 . . ?
C62A C61A H61A 95.7 . . ?
O1A C61A H61B 95.7 . . ?
C62A C61A H61B 95.7 . . ?
H61A C61A H61B 103.3 . . ?
C64A C63A O1A 143(4) . . ?
C64A C63A H63A 101.2 . . ?
O1A C63A H63A 101.2 . . ?
C64A C63A H63B 101.2 . . ?
O1A C63A H63B 101.2 . . ?
H63A C63A H63B 104.5 . . ?
C63A C64A H64A 109.5 . . ?
C63A C64A H64B 109.5 . . ?
H64A C64A H64B 109.5 . . ?
C63A C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C63B O1B C61B 68.9(14) . . ?
C62B C61B O1B 88.5(13) . . ?
C62B C61B H61C 113.9 . . ?
O1B C61B H61C 113.9 . . ?
C62B C61B H61D 113.9 . . ?
O1B C61B H61D 113.9 . . ?
H61C C61B H61D 111.1 . . ?
O1B C63B C64B 77.2(14) . . ?
O1B C63B H63C 115.7 . . ?
C64B C63B H63C 115.7 . . ?
O1B C63B H63D 115.7 . . ?
C64B C63B H63D 115.7 . . ?
H63C C63B H63D 112.7 . . ?
C61B C62B H62D 109.5 . . ?
C61B C62B H62E 109.5 . . ?
H62D C62B H62E 109.5 . . ?
C61B C62B H62F 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
C63B C64B H64D 109.5 . . ?
C63B C64B H64E 109.5 . . ?
H64D C64B H64E 109.5 . . ?
C63B C64B H64F 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -0.9(12) . . . . ?
Ir1 N1 C1 C2 174.6(7) . . . . ?
N1 C1 C2 C3 -1.6(14) . . . . ?
C1 C2 C3 C4 2.1(13) . . . . ?
C1 C2 C3 C11 -177.7(8) . . . . ?
C2 C3 C4 C5 -0.2(13) . . . . ?
C11 C3 C4 C5 179.5(8) . . . . ?
C1 N1 C5 C4 2.8(11) . . . . ?
Ir1 N1 C5 C4 -173.2(6) . . . . ?
C1 N1 C5 C6 -176.8(7) . . . . ?
Ir1 N1 C5 C6 7.3(9) . . . . ?
C3 C4 C5 N1 -2.2(13) . . . . ?
C3 C4 C5 C6 177.3(8) . . . . ?
C10 N2 C6 C7 -2.0(12) . . . . ?
Ir1 N2 C6 C7 -178.6(6) . . . . ?
C10 N2 C6 C5 175.0(7) . . . . ?
Ir1 N2 C6 C5 -1.6(9) . . . . ?
N1 C5 C6 N2 -3.8(11) . . . . ?
C4 C5 C6 N2 176.7(8) . . . . ?
N1 C5 C6 C7 173.1(8) . . . . ?
C4 C5 C6 C7 -6.4(13) . . . . ?
N2 C6 C7 C8 1.3(13) . . . . ?
C5 C6 C7 C8 -175.5(8) . . . . ?
C6 C7 C8 C9 0.2(12) . . . . ?
C6 C7 C8 C15 178.1(8) . . . . ?
C7 C8 C9 C10 -0.9(12) . . . . ?
C15 C8 C9 C10 -178.7(8) . . . . ?
C6 N2 C10 C9 1.4(13) . . . . ?
Ir1 N2 C10 C9 177.6(6) . . . . ?
C8 C9 C10 N2 0.1(14) . . . . ?
C2 C3 C11 C14 -127.0(10) . . . . ?
C4 C3 C11 C14 53.3(11) . . . . ?
C2 C3 C11 C12 -5.6(13) . . . . ?
C4 C3 C11 C12 174.7(9) . . . . ?
C2 C3 C11 C13 114.0(12) . . . . ?
C4 C3 C11 C13 -65.7(13) . . . . ?
C9 C8 C15 C18 -5.0(12) . . . . ?
C7 C8 C15 C18 177.3(8) . . . . ?
C9 C8 C15 C16 -126.2(10) . . . . ?
C7 C8 C15 C16 56.1(11) . . . . ?
C9 C8 C15 C17 115.2(11) . . . . ?
C7 C8 C15 C17 -62.6(13) . . . . ?
C23 N3 C19 C20 -0.5(14) . . . . ?
Ir1 N3 C19 C20 175.5(7) . . . . ?
N3 C19 C20 C21 0.8(16) . . . . ?
C19 C20 C21 C22 -1.0(13) . . . . ?
C19 C20 C21 C30 -179.7(10) . . . . ?
C20 C21 C22 C23 1.0(12) . . . . ?
C30 C21 C22 C23 179.6(9) . . . . ?
C19 N3 C23 C22 0.4(12) . . . . ?
Ir1 N3 C23 C22 -175.9(6) . . . . ?
C19 N3 C23 C24 178.9(8) . . . . ?
Ir1 N3 C23 C24 2.6(8) . . . . ?
C21 C22 C23 N3 -0.8(12) . . . . ?
C21 C22 C23 C24 -179.1(8) . . . . ?
N3 C23 C24 C25 174.7(8) . . . . ?
C22 C23 C24 C25 -7.0(13) . . . . ?
N3 C23 C24 C29 -3.2(10) . . . . ?
C22 C23 C24 C29 175.2(8) . . . . ?
C29 C24 C25 C26 0.4(14) . . . . ?
C23 C24 C25 C26 -177.4(9) . . . . ?
C24 C25 C26 C27 0.4(16) . . . . ?
C25 C26 C27 C28 -1.7(15) . . . . ?
C25 C26 C27 C34 178.1(11) . . . . ?
C26 C27 C28 C29 2.2(15) . . . . ?
C34 C27 C28 C29 -177.6(10) . . . . ?
C27 C28 C29 C24 -1.4(14) . . . . ?
C27 C28 C29 Ir1 173.8(7) . . . . ?
C25 C24 C29 C28 0.1(12) . . . . ?
C23 C24 C29 C28 178.0(8) . . . . ?
C25 C24 C29 Ir1 -175.7(7) . . . . ?
C23 C24 C29 Ir1 2.2(9) . . . . ?
C22 C21 C30 C33 0.0(18) . . . . ?
C20 C21 C30 C33 178.5(13) . . . . ?
C22 C21 C30 C31 -124.8(12) . . . . ?
C20 C21 C30 C31 53.7(15) . . . . ?
C22 C21 C30 C32 116.8(12) . . . . ?
C20 C21 C30 C32 -64.7(13) . . . . ?
C26 C27 C34 C35 36.8(18) . . . . ?
C28 C27 C34 C35 -143.4(13) . . . . ?
C26 C27 C34 C36 -78.7(14) . . . . ?
C28 C27 C34 C36 101.1(13) . . . . ?
C26 C27 C34 C37 165.5(13) . . . . ?
C28 C27 C34 C37 -14.7(18) . . . . ?
C42 N4 C38 C39 -0.7(14) . . . . ?
Ir1 N4 C38 C39 170.1(7) . . . . ?
N4 C38 C39 C40 0.0(15) . . . . ?
C38 C39 C40 C41 1.4(14) . . . . ?
C38 C39 C40 C49 -178.1(10) . . . . ?
C39 C40 C41 C42 -2.1(14) . . . . ?
C49 C40 C41 C42 177.4(10) . . . . ?
C38 N4 C42 C41 0.0(12) . . . . ?
Ir1 N4 C42 C41 -171.7(7) . . . . ?
C38 N4 C42 C43 -179.7(8) . . . . ?
Ir1 N4 C42 C43 8.6(9) . . . . ?
C40 C41 C42 N4 1.4(14) . . . . ?
C40 C41 C42 C43 -178.9(9) . . . . ?
N4 C42 C43 C44 175.0(10) . . . . ?
C41 C42 C43 C44 -4.7(17) . . . . ?
N4 C42 C43 C48 -5.0(12) . . . . ?
C41 C42 C43 C48 175.3(9) . . . . ?
C48 C43 C44 C45 4.3(17) . . . . ?
C42 C43 C44 C45 -175.7(10) . . . . ?
C43 C44 C45 C46 0.4(16) . . . . ?
C44 C45 C46 C47 -5.2(15) . . . . ?
C44 C45 C46 C53 174.4(13) . . . . ?
C45 C46 C47 C48 5.6(16) . . . . ?
C53 C46 C47 C48 -174.0(10) . . . . ?
C46 C47 C48 C43 -1.0(13) . . . . ?
C46 C47 C48 Ir1 175.5(8) . . . . ?
C44 C43 C48 C47 -3.9(13) . . . . ?
C42 C43 C48 C47 176.1(9) . . . . ?
C44 C43 C48 Ir1 179.1(8) . . . . ?
C42 C43 C48 Ir1 -0.9(11) . . . . ?
C41 C40 C49 C51 87.4(19) . . . . ?
C39 C40 C49 C51 -93.1(17) . . . . ?
C41 C40 C49 C50 -140.9(19) . . . . ?
C39 C40 C49 C50 39(2) . . . . ?
C41 C40 C49 C52 -25.3(16) . . . . ?
C39 C40 C49 C52 154.2(12) . . . . ?
C45 C46 C53 C56 -170.4(15) . . . . ?
C47 C46 C53 C56 9(2) . . . . ?
C45 C46 C53 C55 53.2(18) . . . . ?
C47 C46 C53 C55 -127.2(14) . . . . ?
C45 C46 C53 C54 -58.4(14) . . . . ?
C47 C46 C53 C54 121.1(13) . . . . ?
C63A O1A C61A C62A 52(8) . . . . ?
C61A O1A C63A C64A 4(7) . . . . ?
C63B O1B C61B C62B 172.1(14) . . . . ?
C61B O1B C63B C64B -174.1(12) . . . . ?

_refine_diff_density_max         1.302
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.195

_shelxl_version_number           2014/6



