# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_exp_671
_database_code_depnum_ccdc_archive 'CCDC 1996071'
loop_
_audit_author_name
_audit_author_address
'Agnieszka Skorska-Stania'
;Jagiellonian University in Krakow
Poland
;
_audit_update_record             
;
2020-04-09 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;

_audit_creation_date             2020-02-11T10:35:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
'pentamethylcyclopentadienyl iridium dichloride diphenylophosphinemethyllomefloxacin'
_chemical_formula_moiety         'C40 H45 Cl2 F2 Ir N3 O3 P), 1.5(C H Cl3)'
_chemical_formula_sum            'C41.5 H46.50 Cl6.50 F2 Ir N3 O3 P'
_chemical_formula_weight         1126.96

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   24.6249(3)
_cell_length_b                   8.3547(1)
_cell_length_c                   44.3459(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.344(1)
_cell_angle_gamma                90
_cell_volume                     8839.03(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    99.98(13)
_cell_measurement_reflns_used    115528
_cell_measurement_theta_min      2.5800
_cell_measurement_theta_max      31.9740
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_colour            yellow
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4488
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87123
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_shelx_estimated_absorpt_T_min   0.721
_shelx_estimated_absorpt_T_max   0.844

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      99.98(13)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_number            154041
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_theta_min         2.215
_diffrn_reflns_theta_max         31.772
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.904
_reflns_Friedel_coverage         0
_reflns_number_total             13616
_reflns_number_gt                12114
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#


_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0339P)²+32.1221P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13616
_refine_ls_number_parameters     541
_refine_ls_number_restraints     3
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0734
_refine_ls_wR_factor_gt          0.0716
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.325
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.112

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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
C1 C 0.54397(15) 0.6661(4) 0.26144(7) 0.0369(8) Uani 1 1 d . . . . .
C1A C 0.5171(2) 0.7486(5) 0.23141(10) 0.0731(18) Uani 1 1 d . . . . .
H1A1 H 0.4995 0.6689 0.2158 0.11 Uiso 1 1 calc R U . . .
H1A2 H 0.5458 0.8072 0.224 0.11 Uiso 1 1 calc R U . . .
H1A3 H 0.4887 0.8238 0.2348 0.11 Uiso 1 1 calc R U . . .
C2 C 0.59647(14) 0.5789(4) 0.26760(7) 0.0304(6) Uani 1 1 d . . . . .
C2A C 0.6291(2) 0.5482(5) 0.24375(9) 0.0583(12) Uani 1 1 d . . . . .
H2A1 H 0.6614 0.4796 0.2528 0.088 Uiso 1 1 calc R U . . .
H2A2 H 0.6424 0.6501 0.2373 0.088 Uiso 1 1 calc R U . . .
H2A3 H 0.605 0.4947 0.2256 0.088 Uiso 1 1 calc R U . . .
C3 C 0.60556(11) 0.5119(3) 0.29815(6) 0.0244(5) Uani 1 1 d . . . . .
C3A C 0.64928(13) 0.3907(4) 0.31201(9) 0.0396(8) Uani 1 1 d . . . . .
H3A1 H 0.6357 0.2835 0.3049 0.059 Uiso 1 1 calc R U . . .
H3A2 H 0.6571 0.3955 0.3348 0.059 Uiso 1 1 calc R U . . .
H3A3 H 0.6837 0.4135 0.3054 0.059 Uiso 1 1 calc R U . . .
C4 C 0.56190(12) 0.5664(3) 0.31168(7) 0.0260(5) Uani 1 1 d . . . . .
C4A C 0.55278(18) 0.5168(5) 0.34245(9) 0.0497(10) Uani 1 1 d . . . . .
H4A1 H 0.5304 0.4185 0.3399 0.075 Uiso 1 1 calc R U . . .
H4A2 H 0.5329 0.602 0.3505 0.075 Uiso 1 1 calc R U . . .
H4A3 H 0.5891 0.4976 0.3571 0.075 Uiso 1 1 calc R U . . .
C5 C 0.52244(12) 0.6562(4) 0.28787(8) 0.0342(7) Uani 1 1 d . . . . .
C5A C 0.46918(16) 0.7281(5) 0.29160(15) 0.0711(17) Uani 1 1 d . . . . .
H5A1 H 0.4621 0.8287 0.2799 0.107 Uiso 1 1 calc R U . . .
H5A2 H 0.4722 0.7492 0.3137 0.107 Uiso 1 1 calc R U . . .
H5A3 H 0.4382 0.6536 0.2836 0.107 Uiso 1 1 calc R U . . .
C11 C 0.70994(11) 1.0181(3) 0.34388(6) 0.0221(5) Uani 1 1 d . . . . .
H11A H 0.7015 1.0708 0.3233 0.027 Uiso 1 1 calc R U . . .
H11B H 0.6858 1.0681 0.3561 0.027 Uiso 1 1 calc R U . . .
C12 C 0.77290(12) 1.1012(4) 0.39167(6) 0.0277(6) Uani 1 1 d . . . . .
H12A H 0.7572 1.017 0.4027 0.033 Uiso 1 1 calc R U . . .
H12B H 0.7506 1.1999 0.3916 0.033 Uiso 1 1 calc R U . . .
N67 N 0.92145(10) 1.6435(3) 0.47459(6) 0.0262(5) Uani 1 1 d . . . . .
C13 C 0.83305(12) 1.1327(4) 0.40872(6) 0.0288(6) Uani 1 1 d . . . . .
H13A H 0.8348 1.1716 0.43 0.035 Uiso 1 1 calc R U . . .
H13B H 0.855 1.0324 0.4104 0.035 Uiso 1 1 calc R U . . .
C14 C 0.85518(13) 1.1980(4) 0.36029(7) 0.0284(6) Uani 1 1 d . . . . .
H14A H 0.8771 1.0979 0.3614 0.034 Uiso 1 1 calc R U . . .
H14B H 0.8723 1.2795 0.3493 0.034 Uiso 1 1 calc R U . . .
C15 C 0.79448(12) 1.1681(4) 0.34238(6) 0.0269(5) Uani 1 1 d . . . . .
H15 H 0.7732 1.271 0.3404 0.032 Uiso 1 1 calc R U . . .
C16 C 0.79529(15) 1.1084(4) 0.30997(7) 0.0382(7) Uani 1 1 d . . . . .
H16A H 0.816 1.0074 0.3118 0.057 Uiso 1 1 calc R U . . .
H16B H 0.8136 1.1883 0.2996 0.057 Uiso 1 1 calc R U . . .
H16C H 0.7568 1.0914 0.2977 0.057 Uiso 1 1 calc R U . . .
C41 C 0.75185(11) 0.7138(3) 0.32902(6) 0.0212(5) Uani 1 1 d . . . . .
C42 C 0.74939(13) 0.6801(3) 0.29792(7) 0.0268(5) Uani 1 1 d . . . . .
H42 H 0.7157 0.6993 0.2825 0.032 Uiso 1 1 calc R U . . .
C43 C 0.79587(15) 0.6183(4) 0.28922(8) 0.0355(7) Uani 1 1 d . . . . .
H43 H 0.7939 0.5951 0.268 0.043 Uiso 1 1 calc R U . . .
C44 C 0.84470(14) 0.5914(4) 0.31166(9) 0.0391(8) Uani 1 1 d . . . . .
H44 H 0.8763 0.5477 0.3059 0.047 Uiso 1 1 calc R U . . .
C45 C 0.84833(13) 0.6273(4) 0.34270(8) 0.0347(7) Uani 1 1 d . . . . .
H45 H 0.8824 0.6094 0.3579 0.042 Uiso 1 1 calc R U . . .
C46 C 0.80211(12) 0.6896(3) 0.35158(7) 0.0262(5) Uani 1 1 d . . . . .
H46 H 0.8047 0.7154 0.3728 0.031 Uiso 1 1 calc R U . . .
C51 C 0.68826(11) 0.7250(3) 0.37621(6) 0.0196(5) Uani 1 1 d . . . . .
C52 C 0.71026(11) 0.5760(3) 0.38719(6) 0.0215(5) Uani 1 1 d . . . . .
H52 H 0.7316 0.5168 0.3759 0.026 Uiso 1 1 calc R U . . .
C53 C 0.70102(12) 0.5136(3) 0.41472(6) 0.0260(5) Uani 1 1 d . . . . .
H53 H 0.7163 0.4125 0.4221 0.031 Uiso 1 1 calc R U . . .
C54 C 0.66967(12) 0.5983(4) 0.43131(6) 0.0289(6) Uani 1 1 d . . . . .
H54 H 0.6627 0.5542 0.4497 0.035 Uiso 1 1 calc R U . . .
C55 C 0.64850(13) 0.7476(4) 0.42091(7) 0.0287(6) Uani 1 1 d . . . . .
H55 H 0.6277 0.8069 0.4325 0.034 Uiso 1 1 calc R U . . .
C56 C 0.65760(12) 0.8109(3) 0.39361(6) 0.0246(5) Uani 1 1 d . . . . .
H56 H 0.6429 0.9133 0.3867 0.029 Uiso 1 1 calc R U . . .
C61 C 0.90072(12) 1.3465(3) 0.40844(6) 0.0246(5) Uani 1 1 d . . . . .
C62 C 0.95512(13) 1.3502(3) 0.40422(6) 0.0262(5) Uani 1 1 d . . . . .
C63 C 0.99713(12) 1.4383(3) 0.42252(6) 0.0252(5) Uani 1 1 d . . . . .
H63 H 1.0337 1.4354 0.4191 0.03 Uiso 1 1 calc R U . . .
C64 C 0.98636(11) 1.5333(3) 0.44641(6) 0.0224(5) Uani 1 1 d . . . . .
C65 C 1.03297(11) 1.6164(3) 0.46711(6) 0.0223(5) Uani 1 1 d . . . . .
C66 C 1.01855(11) 1.7202(3) 0.48923(6) 0.0221(5) Uani 1 1 d . . . . .
C67 C 0.96410(12) 1.7297(3) 0.49177(7) 0.0255(5) Uani 1 1 d . . . . .
H67 H 0.9561 1.8019 0.5066 0.031 Uiso 1 1 calc R U . . .
C68 C 0.93150(11) 1.5439(3) 0.45104(6) 0.0234(5) Uani 1 1 d . . . . .
C69 C 0.89035(11) 1.4487(3) 0.43140(7) 0.0259(5) Uani 1 1 d . . . . .
C70 C 1.06165(12) 1.8214(4) 0.51043(6) 0.0264(5) Uani 1 1 d . . . . .
C71 C 0.86509(13) 1.6668(4) 0.48129(7) 0.0322(6) Uani 1 1 d . . . . .
H71A H 0.8702 1.7073 0.5028 0.039 Uiso 1 1 calc R U . . .
H71B H 0.8454 1.5627 0.4798 0.039 Uiso 1 1 calc R U . . .
C72 C 0.82972(15) 1.7840(4) 0.45867(9) 0.0419(8) Uani 1 1 d . . . . .
H72A H 0.8488 1.8877 0.4604 0.063 Uiso 1 1 calc R U . . .
H72B H 0.7932 1.7968 0.4635 0.063 Uiso 1 1 calc R U . . .
H72C H 0.8242 1.7433 0.4374 0.063 Uiso 1 1 calc R U . . .
N11 N 0.76834(10) 1.0503(3) 0.35957(5) 0.0229(4) Uani 1 1 d . . . . .
N13 N 0.85682(11) 1.2534(3) 0.39159(6) 0.0279(5) Uani 1 1 d . . . . .
F62 F 0.96715(8) 1.2585(2) 0.38151(4) 0.0345(4) Uani 1 1 d . . . . .
F69 F 0.83696(7) 1.4533(2) 0.43426(4) 0.0367(4) Uani 1 1 d . . . . .
P1 P 0.69077(3) 0.80368(7) 0.33816(2) 0.01725(12) Uani 1 1 d . . . . .
Ir1 Ir 0.60692(2) 0.77131(2) 0.30140(2) 0.01847(3) Uani 1 1 d . . . . .
Cl1 Cl 0.63406(3) 0.97558(7) 0.26938(2) 0.02499(13) Uani 1 1 d . . . . .
Cl2 Cl 0.57088(3) 0.98274(8) 0.32782(2) 0.02426(12) Uani 1 1 d . . . . .
O65 O 1.08259(9) 1.5955(3) 0.46508(5) 0.0308(4) Uani 1 1 d . . . . .
O70A O 1.05138(9) 1.9144(3) 0.52894(5) 0.0334(5) Uani 1 1 d . . . . .
O70B O 1.11367(10) 1.8004(4) 0.50750(6) 0.0408(6) Uani 1 1 d . . . . .
H70B H 1.1104(19) 1.732(5) 0.4933(11) 0.049 Uiso 1 1 d . U . . .
C1C C 0.53129(14) 0.0775(4) 0.39340(7) 0.0337(6) Uani 1 1 d . . . . .
H1C H 0.5414 -0.0193 0.3827 0.04 Uiso 1 1 calc R U . . .
Cl3 Cl 0.58920(4) 0.20830(10) 0.40158(2) 0.03903(17) Uani 1 1 d . . . . .
Cl4 Cl 0.51442(5) 0.01587(11) 0.42785(2) 0.0528(3) Uani 1 1 d . . . . .
Cl5 Cl 0.47245(4) 0.16913(12) 0.36845(3) 0.0496(2) Uani 1 1 d . . . . .
Cl6 Cl 0.78675(6) 0.0709(2) 0.53170(4) 0.0913(5) Uani 1 1 d D . . . .
Cl7 Cl 0.75 0.36506(18) 0.5 0.0558(3) Uani 1 2 d DS T P . .
C2C C 0.7367(2) 0.1624(9) 0.50685(15) 0.0339(13) Uani 0.5 1 d D . P . .
H2C H 0.6984(7) 0.160(4) 0.5116(11) 0.041 Uiso 0.5 1 d D U P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C5 1.403(5) . ?
C1 C2 1.450(5) . ?
C1 C1A 1.500(4) . ?
C1 Ir1 2.226(3) . ?
C2 C3 1.431(4) . ?
C2 C2A 1.501(5) . ?
C2 Ir1 2.169(3) . ?
C3 C4 1.429(4) . ?
C3 C3A 1.495(4) . ?
C3 Ir1 2.172(3) . ?
C4 C5 1.454(4) . ?
C4 C4A 1.495(4) . ?
C4 Ir1 2.149(3) . ?
C5 C5A 1.488(5) . ?
C5 Ir1 2.235(3) . ?
C11 N11 1.459(3) . ?
C11 P1 1.854(3) . ?
C12 N11 1.463(3) . ?
C12 C13 1.510(4) . ?
N67 C67 1.344(4) . ?
N67 C68 1.404(3) . ?
N67 C71 1.502(4) . ?
C13 N13 1.469(4) . ?
C14 N13 1.454(4) . ?
C14 C15 1.530(4) . ?
C15 N11 1.486(4) . ?
C15 C16 1.526(4) . ?
C41 C42 1.394(4) . ?
C41 C46 1.400(4) . ?
C41 P1 1.814(3) . ?
C42 C43 1.394(4) . ?
C43 C44 1.376(5) . ?
C44 C45 1.390(5) . ?
C45 C46 1.394(4) . ?
C51 C52 1.396(4) . ?
C51 C56 1.403(4) . ?
C51 P1 1.826(3) . ?
C52 C53 1.397(4) . ?
C53 C54 1.385(4) . ?
C54 C55 1.386(4) . ?
C55 C56 1.389(4) . ?
C61 N13 1.390(3) . ?
C61 C62 1.398(4) . ?
C61 C69 1.400(4) . ?
C62 F62 1.356(3) . ?
C62 C63 1.362(4) . ?
C63 C64 1.400(4) . ?
C64 C68 1.419(4) . ?
C64 C65 1.456(4) . ?
C65 O65 1.260(3) . ?
C65 C66 1.419(4) . ?
C66 C67 1.375(4) . ?
C66 C70 1.494(4) . ?
C68 C69 1.407(4) . ?
C69 F69 1.352(3) . ?
C70 O70A 1.201(4) . ?
C70 O70B 1.331(4) . ?
C71 C72 1.513(5) . ?
P1 Ir1 2.3079(6) . ?
Ir1 Cl2 2.4076(6) . ?
Ir1 Cl1 2.4176(6) . ?
C1C Cl4 1.757(3) . ?
C1C Cl3 1.762(3) . ?
C1C Cl5 1.765(3) . ?
Cl6 C2C 1.626(6) . ?
Cl6 C2C 1.830(7) 2_656 ?
Cl7 C2C 1.765(7) . ?
Cl7 C2C 1.765(7) 2_656 ?
C2C C2C 0.997(13) 2_656 ?
C2C Cl6 1.830(7) 2_656 ?

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
C5 C1 C2 108.5(3) . . ?
C5 C1 C1A 126.4(4) . . ?
C2 C1 C1A 125.0(4) . . ?
C5 C1 Ir1 72.00(16) . . ?
C2 C1 Ir1 68.63(15) . . ?
C1A C1 Ir1 126.3(2) . . ?
C3 C2 C1 107.3(3) . . ?
C3 C2 C2A 127.9(3) . . ?
C1 C2 C2A 124.2(3) . . ?
C3 C2 Ir1 70.85(15) . . ?
C1 C2 Ir1 72.88(17) . . ?
C2A C2 Ir1 128.4(2) . . ?
C4 C3 C2 108.4(3) . . ?
C4 C3 C3A 125.7(3) . . ?
C2 C3 C3A 125.6(3) . . ?
C4 C3 Ir1 69.83(15) . . ?
C2 C3 Ir1 70.65(15) . . ?
C3A C3 Ir1 130.62(19) . . ?
C3 C4 C5 107.2(3) . . ?
C3 C4 C4A 126.4(3) . . ?
C5 C4 C4A 125.5(3) . . ?
C3 C4 Ir1 71.54(15) . . ?
C5 C4 Ir1 73.84(17) . . ?
C4A C4 Ir1 128.1(2) . . ?
C1 C5 C4 108.3(3) . . ?
C1 C5 C5A 126.5(4) . . ?
C4 C5 C5A 125.2(4) . . ?
C1 C5 Ir1 71.33(17) . . ?
C4 C5 Ir1 67.48(15) . . ?
C5A C5 Ir1 125.7(2) . . ?
N11 C11 P1 115.53(18) . . ?
N11 C12 C13 111.6(2) . . ?
C67 N67 C68 118.8(2) . . ?
C67 N67 C71 116.7(2) . . ?
C68 N67 C71 124.4(2) . . ?
N13 C13 C12 109.1(2) . . ?
N13 C14 C15 109.9(2) . . ?
N11 C15 C16 112.0(2) . . ?
N11 C15 C14 109.5(2) . . ?
C16 C15 C14 107.7(3) . . ?
C42 C41 C46 119.4(3) . . ?
C42 C41 P1 118.0(2) . . ?
C46 C41 P1 122.4(2) . . ?
C41 C42 C43 120.8(3) . . ?
C44 C43 C42 119.4(3) . . ?
C43 C44 C45 120.7(3) . . ?
C44 C45 C46 120.3(3) . . ?
C45 C46 C41 119.4(3) . . ?
C52 C51 C56 118.7(2) . . ?
C52 C51 P1 122.9(2) . . ?
C56 C51 P1 118.0(2) . . ?
C51 C52 C53 120.3(3) . . ?
C54 C53 C52 120.4(3) . . ?
C53 C54 C55 119.7(3) . . ?
C54 C55 C56 120.3(3) . . ?
C55 C56 C51 120.6(3) . . ?
N13 C61 C62 125.7(3) . . ?
N13 C61 C69 118.3(3) . . ?
C62 C61 C69 115.9(2) . . ?
F62 C62 C63 118.3(3) . . ?
F62 C62 C61 118.7(2) . . ?
C63 C62 C61 122.9(3) . . ?
C62 C63 C64 119.9(3) . . ?
C63 C64 C68 120.7(2) . . ?
C63 C64 C65 118.7(2) . . ?
C68 C64 C65 120.6(2) . . ?
O65 C65 C66 123.2(2) . . ?
O65 C65 C64 121.0(2) . . ?
C66 C65 C64 115.7(2) . . ?
C67 C66 C65 120.5(2) . . ?
C67 C66 C70 118.1(3) . . ?
C65 C66 C70 121.4(2) . . ?
N67 C67 C66 124.3(3) . . ?
N67 C68 C69 124.2(2) . . ?
N67 C68 C64 119.6(2) . . ?
C69 C68 C64 116.1(2) . . ?
F69 C69 C61 116.2(2) . . ?
F69 C69 C68 119.6(2) . . ?
C61 C69 C68 124.2(3) . . ?
O70A C70 O70B 121.5(3) . . ?
O70A C70 C66 124.0(3) . . ?
O70B C70 C66 114.5(3) . . ?
N67 C71 C72 111.2(3) . . ?
C11 N11 C12 110.3(2) . . ?
C11 N11 C15 112.3(2) . . ?
C12 N11 C15 111.6(2) . . ?
C61 N13 C14 121.7(2) . . ?
C61 N13 C13 117.6(2) . . ?
C14 N13 C13 110.8(2) . . ?
C41 P1 C51 106.10(12) . . ?
C41 P1 C11 103.49(12) . . ?
C51 P1 C11 106.68(12) . . ?
C41 P1 Ir1 116.09(9) . . ?
C51 P1 Ir1 112.42(9) . . ?
C11 P1 Ir1 111.27(9) . . ?
C4 Ir1 C2 64.99(11) . . ?
C4 Ir1 C3 38.63(11) . . ?
C2 Ir1 C3 38.50(11) . . ?
C4 Ir1 C1 63.90(11) . . ?
C2 Ir1 C1 38.49(13) . . ?
C3 Ir1 C1 63.68(11) . . ?
C4 Ir1 C5 38.68(11) . . ?
C2 Ir1 C5 63.42(12) . . ?
C3 Ir1 C5 63.56(10) . . ?
C1 Ir1 C5 36.67(13) . . ?
C4 Ir1 P1 111.20(8) . . ?
C2 Ir1 P1 120.47(9) . . ?
C3 Ir1 P1 99.22(7) . . ?
C1 Ir1 P1 158.96(10) . . ?
C5 Ir1 P1 148.26(9) . . ?
C4 Ir1 Cl2 102.08(8) . . ?
C2 Ir1 Cl2 152.26(9) . . ?
C3 Ir1 Cl2 139.72(8) . . ?
C1 Ir1 Cl2 114.16(10) . . ?
C5 Ir1 Cl2 90.88(8) . . ?
P1 Ir1 Cl2 86.75(2) . . ?
C4 Ir1 Cl1 156.80(8) . . ?
C2 Ir1 Cl1 96.89(8) . . ?
C3 Ir1 Cl1 131.87(8) . . ?
C1 Ir1 Cl1 92.91(9) . . ?
C5 Ir1 Cl1 121.36(9) . . ?
P1 Ir1 Cl1 90.18(2) . . ?
Cl2 Ir1 Cl1 87.52(2) . . ?
Cl4 C1C Cl3 110.88(18) . . ?
Cl4 C1C Cl5 109.76(18) . . ?
Cl3 C1C Cl5 110.91(17) . . ?
C2C Cl6 C2C 32.9(4) . 2_656 ?
C2C Cl7 C2C 32.8(4) . 2_656 ?
C2C C2C Cl6 84.9(6) 2_656 . ?
C2C C2C Cl7 73.6(2) 2_656 . ?
Cl6 C2C Cl7 115.2(4) . . ?
C2C C2C Cl6 62.2(6) 2_656 2_656 ?
Cl6 C2C Cl6 116.6(4) . 2_656 ?
Cl7 C2C Cl6 105.6(3) . 2_656 ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_mp_irnorac
_database_code_depnum_ccdc_archive 'CCDC 1996073'
loop_
_audit_author_name
_audit_author_address
'Agnieszka Skorska-Stania'
;Jagiellonian University in Krakow
Poland
;
_audit_update_record             
;
2020-04-09 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;

_audit_creation_date             2018-07-24T13:58:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
'Pentamethylcyclopentadienyl iridium dichloride diphenylophosphinemethylnorfloxacin'
_chemical_formula_moiety         'C39 H44 Cl2 F Ir N3 O3 P, 2(C H Cl3)'
_chemical_formula_sum            'C41 H46 Cl8 F Ir N3 O3 P'
_chemical_formula_weight         1154.58

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.1356(2)
_cell_length_b                   17.3727(3)
_cell_length_c                   25.6237(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.1370(10)
_cell_angle_gamma                90
_cell_volume                     4505.13(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    130.00(10)
_cell_measurement_reflns_used    24364
_cell_measurement_theta_min      3.0722
_cell_measurement_theta_max      71.4318
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#


_exptl_crystal_colour            yellow
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2296
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    10.818
_shelx_estimated_absorpt_T_min   0.14
_shelx_estimated_absorpt_T_max   0.221
_exptl_absorpt_correction_T_min  0.15785
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      130.00(10)
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_probe          x-ray
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.1085
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_number            69609
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.075
_diffrn_reflns_theta_max         71.574
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_reflns_Friedel_coverage         0
_reflns_number_total             8737
_reflns_number_gt                7825
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;

_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0360P)²+51.7737P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8737
_refine_ls_number_parameters     530
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1462
_refine_ls_wR_factor_gt          0.1418
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.669
_refine_diff_density_min         -1.535
_refine_diff_density_rms         0.156

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'
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 -4.771 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.9574(8) 0.0712(6) 0.9035(3) 0.041(2) Uani 1 1 d . . . . .
C1A C 1.0022(11) -0.0081(8) 0.9223(5) 0.072(3) Uani 1 1 d . . . . .
H1A1 H 1.0359 -0.0363 0.8937 0.108 Uiso 1 1 calc R U . . .
H1A2 H 0.9286 -0.0353 0.9355 0.108 Uiso 1 1 calc R U . . .
H1A3 H 1.0704 -0.0027 0.9495 0.108 Uiso 1 1 calc R U . . .
C2 C 1.0138(8) 0.1157(6) 0.8642(3) 0.0391(19) Uani 1 1 d . . . . .
C2A C 1.1300(9) 0.0921(8) 0.8339(4) 0.068(4) Uani 1 1 d . . . . .
H2A1 H 1.2088 0.1154 0.8492 0.102 Uiso 1 1 calc R U . . .
H2A2 H 1.1164 0.1087 0.7983 0.102 Uiso 1 1 calc R U . . .
H2A3 H 1.1389 0.0371 0.8349 0.102 Uiso 1 1 calc R U . . .
C3 C 0.9423(9) 0.1858(6) 0.8587(3) 0.044(2) Uani 1 1 d . . . . .
C3A C 0.9814(11) 0.2538(7) 0.8258(4) 0.064(3) Uani 1 1 d . . . . .
H3A1 H 1.0554 0.2798 0.8428 0.096 Uiso 1 1 calc R U . . .
H3A2 H 0.9083 0.2889 0.8215 0.096 Uiso 1 1 calc R U . . .
H3A3 H 1.0052 0.2359 0.7921 0.096 Uiso 1 1 calc R U . . .
C4 C 0.8425(8) 0.1867(5) 0.8967(3) 0.0373(18) Uani 1 1 d . . . . .
C4A C 0.7599(10) 0.2538(5) 0.9103(3) 0.049(2) Uani 1 1 d . . . . .
H4A1 H 0.6841 0.2362 0.9278 0.074 Uiso 1 1 calc R U . . .
H4A2 H 0.7313 0.2807 0.879 0.074 Uiso 1 1 calc R U . . .
H4A3 H 0.8109 0.2879 0.9329 0.074 Uiso 1 1 calc R U . . .
C5 C 0.8461(8) 0.1134(5) 0.9220(3) 0.0376(19) Uani 1 1 d . . . . .
C5A C 0.7635(9) 0.0875(7) 0.9659(3) 0.055(3) Uani 1 1 d . . . . .
H5A1 H 0.8127 0.0941 0.9987 0.083 Uiso 1 1 calc R U . . .
H5A2 H 0.7409 0.0342 0.9612 0.083 Uiso 1 1 calc R U . . .
H5A3 H 0.6841 0.1177 0.9657 0.083 Uiso 1 1 calc R U . . .
C11 C 0.5102(7) 0.0496(5) 0.7706(3) 0.0319(16) Uani 1 1 d . . . . .
H11A H 0.5776 0.0333 0.7475 0.038 Uiso 1 1 calc R U . . .
H11B H 0.4844 0.0047 0.7902 0.038 Uiso 1 1 calc R U . . .
C12 C 0.4375(8) 0.1126(5) 0.6903(3) 0.0366(18) Uani 1 1 d . . . . .
H12A H 0.4881 0.0759 0.671 0.044 Uiso 1 1 calc R U . . .
H12B H 0.4941 0.1563 0.6991 0.044 Uiso 1 1 calc R U . . .
C13 C 0.3198(8) 0.1392(5) 0.6565(3) 0.0369(18) Uani 1 1 d . . . . .
H13A H 0.27 0.1769 0.6752 0.044 Uiso 1 1 calc R U . . .
H13B H 0.3494 0.1633 0.625 0.044 Uiso 1 1 calc R U . . .
C14 C 0.1904(7) 0.0339(5) 0.6895(3) 0.0322(16) Uani 1 1 d . . . . .
H14A H 0.1383 -0.0112 0.6796 0.039 Uiso 1 1 calc R U . . .
H14B H 0.1353 0.0686 0.7084 0.039 Uiso 1 1 calc R U . . .
C15 C 0.3095(7) 0.0100(4) 0.7242(3) 0.0304(16) Uani 1 1 d . . . . .
H15A H 0.2797 -0.0138 0.7557 0.036 Uiso 1 1 calc R U . . .
H15B H 0.3603 -0.0278 0.706 0.036 Uiso 1 1 calc R U . . .
C41 C 0.5498(8) 0.2162(4) 0.7900(3) 0.0315(16) Uani 1 1 d . . . . .
C42 C 0.6522(8) 0.2589(5) 0.7697(3) 0.0356(17) Uani 1 1 d . . . . .
H42 H 0.7368 0.2381 0.77 0.043 Uiso 1 1 calc R U . . .
C43 C 0.6298(11) 0.3305(5) 0.7495(3) 0.050(2) Uani 1 1 d . . . . .
H43 H 0.6992 0.3583 0.7366 0.06 Uiso 1 1 calc R U . . .
C44 C 0.5029(12) 0.3625(6) 0.7482(4) 0.057(3) Uani 1 1 d . . . . .
H44 H 0.4881 0.4117 0.7348 0.068 Uiso 1 1 calc R U . . .
C45 C 0.4003(10) 0.3207(6) 0.7669(3) 0.050(2) Uani 1 1 d . . . . .
H45 H 0.3157 0.3416 0.7658 0.06 Uiso 1 1 calc R U . . .
C46 C 0.4222(8) 0.2475(5) 0.7874(3) 0.0388(18) Uani 1 1 d . . . . .
H46 H 0.3521 0.2192 0.7994 0.047 Uiso 1 1 calc R U . . .
C51 C 0.4829(7) 0.1155(4) 0.8745(3) 0.0308(16) Uani 1 1 d . . . . .
C52 C 0.4426(8) 0.1806(5) 0.9015(3) 0.0344(17) Uani 1 1 d . . . . .
H52 H 0.4597 0.2295 0.8888 0.041 Uiso 1 1 calc R U . . .
C53 C 0.3771(9) 0.1720(5) 0.9472(3) 0.044(2) Uani 1 1 d . . . . .
H53 H 0.3493 0.2152 0.965 0.053 Uiso 1 1 calc R U . . .
C54 C 0.3529(9) 0.0997(6) 0.9666(4) 0.048(2) Uani 1 1 d . . . . .
H54 H 0.3085 0.0947 0.9972 0.057 Uiso 1 1 calc R U . . .
C55 C 0.3935(8) 0.0348(5) 0.9411(3) 0.042(2) Uani 1 1 d . . . . .
H55 H 0.3771 -0.0138 0.9545 0.05 Uiso 1 1 calc R U . . .
C56 C 0.4592(7) 0.0427(5) 0.8951(3) 0.0368(18) Uani 1 1 d . . . . .
H56 H 0.4876 -0.0009 0.878 0.044 Uiso 1 1 calc R U . . .
C70 C -0.3609(10) 0.0911(6) 0.4294(4) 0.054(2) Uani 1 1 d . . . . .
C61 C 0.1436(8) 0.0818(4) 0.6002(3) 0.0309(16) Uani 1 1 d . . . . .
C62 C 0.1859(8) 0.1023(5) 0.5504(3) 0.0326(16) Uani 1 1 d . . . . .
C63 C 0.1027(8) 0.1102(4) 0.5081(3) 0.0349(17) Uani 1 1 d . . . . .
H63 H 0.1354 0.1254 0.4765 0.042 Uiso 1 1 calc R U . . .
C64 C -0.0337(8) 0.0957(4) 0.5111(3) 0.0296(15) Uani 1 1 d . . . . .
C65 C -0.1229(8) 0.1044(4) 0.4658(3) 0.0338(17) Uani 1 1 d . . . . .
C66 C -0.2589(9) 0.0853(5) 0.4726(3) 0.0378(18) Uani 1 1 d . . . . .
C67 C -0.2965(8) 0.0625(5) 0.5211(3) 0.0354(17) Uani 1 1 d . . . . .
H67 H -0.3849 0.0503 0.5246 0.042 Uiso 1 1 calc R U . . .
C68 C -0.0802(7) 0.0730(4) 0.5598(3) 0.0305(16) Uani 1 1 d . . . . .
C69 C 0.0090(7) 0.0672(4) 0.6037(3) 0.0284(15) Uani 1 1 d . . . . .
H69 H -0.0226 0.0534 0.6357 0.034 Uiso 1 1 calc R U . . .
C71 C -0.2661(8) 0.0351(5) 0.6140(3) 0.0362(18) Uani 1 1 d . . . . .
H71A H -0.361 0.0428 0.6121 0.043 Uiso 1 1 calc R U . . .
H71B H -0.2283 0.0689 0.6409 0.043 Uiso 1 1 calc R U . . .
C72 C -0.2370(8) -0.0474(5) 0.6295(3) 0.0404(19) Uani 1 1 d . . . . .
H72A H -0.2827 -0.0815 0.6052 0.061 Uiso 1 1 calc R U . . .
H72B H -0.2663 -0.0565 0.664 0.061 Uiso 1 1 calc R U . . .
H72C H -0.1437 -0.0566 0.6292 0.061 Uiso 1 1 calc R U . . .
N11 N 0.3954(6) 0.0764(4) 0.7387(2) 0.0297(13) Uani 1 1 d . . . . .
N13 N 0.2349(6) 0.0723(4) 0.6424(2) 0.0320(14) Uani 1 1 d . . . . .
N67 N -0.2140(6) 0.0569(4) 0.5634(2) 0.0316(14) Uani 1 1 d . . . . .
O65 O -0.0824(6) 0.1265(3) 0.4222(2) 0.0429(14) Uani 1 1 d . . . . .
O70B O -0.3167(7) 0.1154(4) 0.3843(2) 0.0530(17) Uani 1 1 d . . . . .
H70B H -0.2365 0.1215 0.3875 0.08 Uiso 1 1 calc R U . . .
O70A O -0.4760(7) 0.0737(6) 0.4338(3) 0.077(3) Uani 1 1 d . . . . .
F62 F 0.3181(5) 0.1104(3) 0.54469(18) 0.0472(13) Uani 1 1 d . . . . .
P1 P 0.58426(17) 0.12151(11) 0.81740(7) 0.0257(4) Uani 1 1 d . . . . .
Cl1 Cl 0.84512(18) 0.08158(13) 0.74905(7) 0.0384(4) Uani 1 1 d . . . . .
Cl2 Cl 0.73868(19) -0.03937(11) 0.84212(9) 0.0424(5) Uani 1 1 d . . . . .
Ir1 Ir 0.80304(3) 0.09450(2) 0.84037(2) 0.02668(11) Uani 1 1 d . . . . .
C1C C 0.9941(13) 0.3139(7) 0.6418(4) 0.071(3) Uani 1 1 d . . . . .
H1C H 0.9263 0.354 0.6431 0.085 Uiso 1 1 calc R U . A 3
Cl3 Cl 0.9384(4) 0.23386(18) 0.67725(11) 0.0817(9) Uani 1 1 d . . . . .
Cl4 Cl 1.0079(4) 0.2893(2) 0.57644(11) 0.0868(10) Uani 1 1 d . . . . .
Cl5A Cl 1.1280(8) 0.3468(4) 0.6741(4) 0.064(3) Uiso 0.53(3) 1 d . . P B 3
Cl5B Cl 1.1631(13) 0.3554(6) 0.6567(6) 0.087(3) Uiso 0.47(3) 1 d . . P B 4
Cl8 Cl 0.6408(6) 0.2305(3) 0.6042(2) 0.1398(19) Uani 1 1 d . . . . .
Cl7 Cl 0.5779(5) 0.2969(3) 0.5033(3) 0.158(2) Uani 1 1 d . . . . .
Cl6A Cl 0.4155(7) 0.3152(4) 0.6049(3) 0.083(2) Uiso 0.488(9) 1 d . . P C 1
C2CA C 0.581(2) 0.3061(15) 0.5875(10) 0.065(8) Uiso 0.47(2) 1 d . . P C 1
H2CA H 0.6354 0.3496 0.6003 0.078 Uiso 0.47(2) 1 calc R U P C 1
Cl6B Cl 0.3653(7) 0.2863(4) 0.5589(3) 0.089(3) Uiso 0.512(9) 1 d . . P C 2
C2CB C 0.512(2) 0.2412(16) 0.5416(10) 0.077(8) Uiso 0.53(2) 1 d . . P C 2
H2CB H 0.4936 0.1911 0.5252 0.092 Uiso 0.53(2) 1 calc R U P C 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.415(12) . ?
C1 C5 1.447(12) . ?
C1 C1A 1.520(14) . ?
C1 Ir1 2.224(7) . ?
C1A H1A1 0.96 . ?
C1A H1A2 0.96 . ?
C1A H1A3 0.96 . ?
C2 C3 1.420(13) . ?
C2 C2A 1.502(12) . ?
C2 Ir1 2.220(8) . ?
C2A H2A1 0.96 . ?
C2A H2A2 0.96 . ?
C2A H2A3 0.96 . ?
C3 C4 1.441(12) . ?
C3 C3A 1.519(13) . ?
C3 Ir1 2.158(9) . ?
C3A H3A1 0.96 . ?
C3A H3A2 0.96 . ?
C3A H3A3 0.96 . ?
C4 C5 1.428(12) . ?
C4 C4A 1.488(12) . ?
C4 Ir1 2.178(8) . ?
C4A H4A1 0.96 . ?
C4A H4A2 0.96 . ?
C4A H4A3 0.96 . ?
C5 C5A 1.508(11) . ?
C5 Ir1 2.138(7) . ?
C5A H5A1 0.96 . ?
C5A H5A2 0.96 . ?
C5A H5A3 0.96 . ?
C11 N11 1.462(9) . ?
C11 P1 1.861(7) . ?
C11 H11A 0.97 . ?
C11 H11B 0.97 . ?
C12 N11 1.475(10) . ?
C12 C13 1.508(11) . ?
C12 H12A 0.97 . ?
C12 H12B 0.97 . ?
C13 N13 1.479(10) . ?
C13 H13A 0.97 . ?
C13 H13B 0.97 . ?
C14 N13 1.471(9) . ?
C14 C15 1.517(10) . ?
C14 H14A 0.97 . ?
C14 H14B 0.97 . ?
C15 N11 1.480(9) . ?
C15 H15A 0.97 . ?
C15 H15B 0.97 . ?
C41 C42 1.399(11) . ?
C41 C46 1.401(11) . ?
C41 P1 1.814(8) . ?
C42 C43 1.361(12) . ?
C42 H42 0.93 . ?
C43 C44 1.400(15) . ?
C43 H43 0.93 . ?
C44 C45 1.376(15) . ?
C44 H44 0.93 . ?
C45 C46 1.390(12) . ?
C45 H45 0.93 . ?
C46 H46 0.93 . ?
C51 C56 1.397(11) . ?
C51 C52 1.397(11) . ?
C51 P1 1.837(8) . ?
C52 C53 1.386(11) . ?
C52 H52 0.93 . ?
C53 C54 1.376(13) . ?
C53 H53 0.93 . ?
C54 C55 1.376(13) . ?
C54 H54 0.93 . ?
C55 C56 1.392(11) . ?
C55 H55 0.93 . ?
C56 H56 0.93 . ?
C70 O70A 1.217(13) . ?
C70 O70B 1.330(12) . ?
C70 C66 1.477(11) . ?
C61 N13 1.394(9) . ?
C61 C69 1.395(10) . ?
C61 C62 1.413(10) . ?
C62 C63 1.345(11) . ?
C62 F62 1.363(9) . ?
C63 C64 1.412(11) . ?
C63 H63 0.93 . ?
C64 C68 1.413(10) . ?
C64 C65 1.440(10) . ?
C65 O65 1.271(9) . ?
C65 C66 1.438(12) . ?
C66 C67 1.376(12) . ?
C67 N67 1.337(9) . ?
C67 H67 0.93 . ?
C68 N67 1.393(10) . ?
C68 C69 1.406(10) . ?
C69 H69 0.93 . ?
C71 N67 1.475(10) . ?
C71 C72 1.511(12) . ?
C71 H71A 0.97 . ?
C71 H71B 0.97 . ?
C72 H72A 0.96 . ?
C72 H72B 0.96 . ?
C72 H72C 0.96 . ?
O70B H70B 0.82 . ?
P1 Ir1 2.3110(17) . ?
Cl1 Ir1 2.4116(18) . ?
Cl2 Ir1 2.416(2) . ?
C1C Cl5A 1.651(14) . ?
C1C Cl4 1.742(12) . ?
C1C Cl3 1.770(13) . ?
C1C Cl5B 1.878(18) . ?
C1C H1C 0.98 . ?
Cl8 C2CA 1.50(3) . ?
Cl8 C2CB 2.02(3) . ?
Cl7 C2CB 1.55(3) . ?
Cl7 C2CA 2.16(3) . ?
Cl6A C2CA 1.77(3) . ?
C2CA H2CA 0.98 . ?
Cl6B C2CB 1.76(3) . ?
C2CB H2CB 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 108.0(8) . . ?
C2 C1 C1A 126.6(9) . . ?
C5 C1 C1A 125.4(8) . . ?
C2 C1 Ir1 71.3(4) . . ?
C5 C1 Ir1 67.5(4) . . ?
C1A C1 Ir1 125.6(7) . . ?
C1 C1A H1A1 109.5 . . ?
C1 C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
C1 C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
C1 C2 C3 108.3(7) . . ?
C1 C2 C2A 125.2(9) . . ?
C3 C2 C2A 126.4(9) . . ?
C1 C2 Ir1 71.6(4) . . ?
C3 C2 Ir1 68.7(4) . . ?
C2A C2 Ir1 125.6(6) . . ?
C2 C2A H2A1 109.5 . . ?
C2 C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C2 C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C2 C3 C4 108.4(8) . . ?
C2 C3 C3A 125.1(9) . . ?
C4 C3 C3A 125.6(9) . . ?
C2 C3 Ir1 73.5(5) . . ?
C4 C3 Ir1 71.4(5) . . ?
C3A C3 Ir1 129.7(6) . . ?
C3 C3A H3A1 109.5 . . ?
C3 C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C3 C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C5 C4 C3 107.2(8) . . ?
C5 C4 C4A 126.4(8) . . ?
C3 C4 C4A 126.2(8) . . ?
C5 C4 Ir1 69.2(4) . . ?
C3 C4 Ir1 69.8(5) . . ?
C4A C4 Ir1 130.3(5) . . ?
C4 C4A H4A1 109.5 . . ?
C4 C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C4 C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
C4 C5 C1 107.7(7) . . ?
C4 C5 C5A 127.1(8) . . ?
C1 C5 C5A 124.7(8) . . ?
C4 C5 Ir1 72.2(4) . . ?
C1 C5 Ir1 73.9(4) . . ?
C5A C5 Ir1 126.3(6) . . ?
C5 C5A H5A1 109.5 . . ?
C5 C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
C5 C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
N11 C11 P1 115.3(5) . . ?
N11 C11 H11A 108.5 . . ?
P1 C11 H11A 108.5 . . ?
N11 C11 H11B 108.5 . . ?
P1 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
N11 C12 C13 111.0(6) . . ?
N11 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
N11 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108 . . ?
N13 C13 C12 109.3(7) . . ?
N13 C13 H13A 109.8 . . ?
C12 C13 H13A 109.8 . . ?
N13 C13 H13B 109.8 . . ?
C12 C13 H13B 109.8 . . ?
H13A C13 H13B 108.3 . . ?
N13 C14 C15 109.5(6) . . ?
N13 C14 H14A 109.8 . . ?
C15 C14 H14A 109.8 . . ?
N13 C14 H14B 109.8 . . ?
C15 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
N11 C15 C14 111.9(6) . . ?
N11 C15 H15A 109.2 . . ?
C14 C15 H15A 109.2 . . ?
N11 C15 H15B 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C42 C41 C46 118.5(7) . . ?
C42 C41 P1 119.6(6) . . ?
C46 C41 P1 121.9(6) . . ?
C43 C42 C41 121.0(8) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C42 C43 C44 120.4(9) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C45 C44 C43 119.6(9) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 120.4(9) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C41 120.1(9) . . ?
C45 C46 H46 119.9 . . ?
C41 C46 H46 119.9 . . ?
C56 C51 C52 119.0(7) . . ?
C56 C51 P1 117.9(6) . . ?
C52 C51 P1 122.6(6) . . ?
C53 C52 C51 119.8(8) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C54 C53 C52 120.4(8) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 120.9(8) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
C54 C55 C56 119.3(8) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 H55 120.3 . . ?
C55 C56 C51 120.6(8) . . ?
C55 C56 H56 119.7 . . ?
C51 C56 H56 119.7 . . ?
O70A C70 O70B 122.0(8) . . ?
O70A C70 C66 123.2(9) . . ?
O70B C70 C66 114.8(9) . . ?
N13 C61 C69 122.6(6) . . ?
N13 C61 C62 120.6(7) . . ?
C69 C61 C62 116.7(7) . . ?
C63 C62 F62 118.6(7) . . ?
C63 C62 C61 123.1(7) . . ?
F62 C62 C61 118.2(7) . . ?
C62 C63 C64 120.7(7) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 H63 119.7 . . ?
C63 C64 C68 118.2(7) . . ?
C63 C64 C65 120.7(7) . . ?
C68 C64 C65 121.1(7) . . ?
O65 C65 C66 122.4(7) . . ?
O65 C65 C64 121.5(8) . . ?
C66 C65 C64 116.1(7) . . ?
C67 C66 C65 119.4(7) . . ?
C67 C66 C70 118.7(8) . . ?
C65 C66 C70 121.9(8) . . ?
N67 C67 C66 124.2(8) . . ?
N67 C67 H67 117.9 . . ?
C66 C67 H67 117.9 . . ?
N67 C68 C69 121.2(7) . . ?
N67 C68 C64 119.2(6) . . ?
C69 C68 C64 119.6(7) . . ?
C61 C69 C68 121.6(7) . . ?
C61 C69 H69 119.2 . . ?
C68 C69 H69 119.2 . . ?
N67 C71 C72 113.7(7) . . ?
N67 C71 H71A 108.8 . . ?
C72 C71 H71A 108.8 . . ?
N67 C71 H71B 108.8 . . ?
C72 C71 H71B 108.8 . . ?
H71A C71 H71B 107.7 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C11 N11 C12 110.4(6) . . ?
C11 N11 C15 109.4(6) . . ?
C12 N11 C15 108.3(6) . . ?
C61 N13 C14 118.0(6) . . ?
C61 N13 C13 116.6(6) . . ?
C14 N13 C13 111.0(6) . . ?
C67 N67 C68 119.9(7) . . ?
C67 N67 C71 119.6(7) . . ?
C68 N67 C71 120.5(6) . . ?
C70 O70B H70B 109.5 . . ?
C41 P1 C51 104.8(4) . . ?
C41 P1 C11 107.3(3) . . ?
C51 P1 C11 104.6(4) . . ?
C41 P1 Ir1 116.4(3) . . ?
C51 P1 Ir1 110.9(2) . . ?
C11 P1 Ir1 112.0(2) . . ?
C5 Ir1 C3 65.0(3) . . ?
C5 Ir1 C4 38.6(3) . . ?
C3 Ir1 C4 38.8(3) . . ?
C5 Ir1 C2 64.1(3) . . ?
C3 Ir1 C2 37.8(3) . . ?
C4 Ir1 C2 63.7(3) . . ?
C5 Ir1 C1 38.7(3) . . ?
C3 Ir1 C1 63.3(3) . . ?
C4 Ir1 C1 63.7(3) . . ?
C2 Ir1 C1 37.1(3) . . ?
C5 Ir1 P1 111.1(2) . . ?
C3 Ir1 P1 120.9(3) . . ?
C4 Ir1 P1 99.1(2) . . ?
C2 Ir1 P1 158.7(3) . . ?
C1 Ir1 P1 148.1(2) . . ?
C5 Ir1 Cl1 157.8(2) . . ?
C3 Ir1 Cl1 97.6(2) . . ?
C4 Ir1 Cl1 132.5(2) . . ?
C2 Ir1 Cl1 93.6(2) . . ?
C1 Ir1 Cl1 122.2(2) . . ?
P1 Ir1 Cl1 89.43(6) . . ?
C5 Ir1 Cl2 99.8(3) . . ?
C3 Ir1 Cl2 151.3(3) . . ?
C4 Ir1 Cl2 137.3(2) . . ?
C2 Ir1 Cl2 114.3(3) . . ?
C1 Ir1 Cl2 89.5(3) . . ?
P1 Ir1 Cl2 86.78(7) . . ?
Cl1 Ir1 Cl2 89.47(8) . . ?
Cl5A C1C Cl4 117.3(9) . . ?
Cl5A C1C Cl3 107.0(7) . . ?
Cl4 C1C Cl3 110.2(7) . . ?
Cl4 C1C Cl5B 99.7(8) . . ?
Cl3 C1C Cl5B 120.7(7) . . ?
Cl5A C1C H1C 107.3 . . ?
Cl4 C1C H1C 107.3 . . ?
Cl3 C1C H1C 107.3 . . ?
Cl8 C2CA Cl6A 112.4(15) . . ?
Cl8 C2CA Cl7 101.8(13) . . ?
Cl6A C2CA Cl7 107.2(12) . . ?
Cl8 C2CA H2CA 111.7 . . ?
Cl6A C2CA H2CA 111.7 . . ?
Cl7 C2CA H2CA 111.7 . . ?
Cl7 C2CB Cl6B 106.2(15) . . ?
Cl7 C2CB Cl8 106.1(14) . . ?
Cl6B C2CB Cl8 111.1(13) . . ?
Cl7 C2CB H2CB 111.1 . . ?
Cl6B C2CB H2CB 111.1 . . ?
Cl8 C2CB H2CB 111.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 1.5(9) . . . . ?
C1A C1 C2 C3 -180.0(9) . . . . ?
Ir1 C1 C2 C3 59.1(6) . . . . ?
C5 C1 C2 C2A -178.7(8) . . . . ?
C1A C1 C2 C2A -0.2(14) . . . . ?
Ir1 C1 C2 C2A -121.1(9) . . . . ?
C5 C1 C2 Ir1 -57.6(5) . . . . ?
C1A C1 C2 Ir1 120.9(10) . . . . ?
C1 C2 C3 C4 2.3(9) . . . . ?
C2A C2 C3 C4 -177.5(8) . . . . ?
Ir1 C2 C3 C4 63.2(5) . . . . ?
C1 C2 C3 C3A 171.8(8) . . . . ?
C2A C2 C3 C3A -7.9(13) . . . . ?
Ir1 C2 C3 C3A -127.2(8) . . . . ?
C1 C2 C3 Ir1 -60.9(6) . . . . ?
C2A C2 C3 Ir1 119.3(8) . . . . ?
C2 C3 C4 C5 -5.2(9) . . . . ?
C3A C3 C4 C5 -174.7(7) . . . . ?
Ir1 C3 C4 C5 59.3(5) . . . . ?
C2 C3 C4 C4A 169.7(7) . . . . ?
C3A C3 C4 C4A 0.2(13) . . . . ?
Ir1 C3 C4 C4A -125.7(8) . . . . ?
C2 C3 C4 Ir1 -64.6(6) . . . . ?
C3A C3 C4 Ir1 125.9(8) . . . . ?
C3 C4 C5 C1 6.1(8) . . . . ?
C4A C4 C5 C1 -168.8(7) . . . . ?
Ir1 C4 C5 C1 65.9(5) . . . . ?
C3 C4 C5 C5A 177.8(8) . . . . ?
C4A C4 C5 C5A 2.9(13) . . . . ?
Ir1 C4 C5 C5A -122.5(8) . . . . ?
C3 C4 C5 Ir1 -59.8(5) . . . . ?
C4A C4 C5 Ir1 125.3(8) . . . . ?
C2 C1 C5 C4 -4.8(9) . . . . ?
C1A C1 C5 C4 176.7(9) . . . . ?
Ir1 C1 C5 C4 -64.8(5) . . . . ?
C2 C1 C5 C5A -176.7(8) . . . . ?
C1A C1 C5 C5A 4.8(14) . . . . ?
Ir1 C1 C5 C5A 123.3(9) . . . . ?
C2 C1 C5 Ir1 60.0(6) . . . . ?
C1A C1 C5 Ir1 -118.5(9) . . . . ?
N11 C12 C13 N13 -60.0(9) . . . . ?
N13 C14 C15 N11 57.1(8) . . . . ?
C46 C41 C42 C43 2.3(12) . . . . ?
P1 C41 C42 C43 -179.1(6) . . . . ?
C41 C42 C43 C44 -0.6(13) . . . . ?
C42 C43 C44 C45 -0.8(14) . . . . ?
C43 C44 C45 C46 0.6(14) . . . . ?
C44 C45 C46 C41 1.1(13) . . . . ?
C42 C41 C46 C45 -2.5(12) . . . . ?
P1 C41 C46 C45 178.9(6) . . . . ?
C56 C51 C52 C53 -1.7(11) . . . . ?
P1 C51 C52 C53 -173.8(6) . . . . ?
C51 C52 C53 C54 0.8(13) . . . . ?
C52 C53 C54 C55 0.3(14) . . . . ?
C53 C54 C55 C56 -0.3(14) . . . . ?
C54 C55 C56 C51 -0.6(13) . . . . ?
C52 C51 C56 C55 1.6(12) . . . . ?
P1 C51 C56 C55 174.1(6) . . . . ?
N13 C61 C62 C63 178.2(8) . . . . ?
C69 C61 C62 C63 1.9(12) . . . . ?
N13 C61 C62 F62 1.9(11) . . . . ?
C69 C61 C62 F62 -174.4(7) . . . . ?
F62 C62 C63 C64 174.3(7) . . . . ?
C61 C62 C63 C64 -2.0(12) . . . . ?
C62 C63 C64 C68 0.2(11) . . . . ?
C62 C63 C64 C65 179.7(7) . . . . ?
C63 C64 C65 O65 -1.1(12) . . . . ?
C68 C64 C65 O65 178.4(7) . . . . ?
C63 C64 C65 C66 177.7(7) . . . . ?
C68 C64 C65 C66 -2.8(11) . . . . ?
O65 C65 C66 C67 -179.3(8) . . . . ?
C64 C65 C66 C67 1.9(11) . . . . ?
O65 C65 C66 C70 -0.9(13) . . . . ?
C64 C65 C66 C70 -179.6(8) . . . . ?
O70A C70 C66 C67 -3.1(16) . . . . ?
O70B C70 C66 C67 178.3(8) . . . . ?
O70A C70 C66 C65 178.4(10) . . . . ?
O70B C70 C66 C65 -0.1(13) . . . . ?
C65 C66 C67 N67 0.2(13) . . . . ?
C70 C66 C67 N67 -178.4(8) . . . . ?
C63 C64 C68 N67 -178.8(7) . . . . ?
C65 C64 C68 N67 1.7(11) . . . . ?
C63 C64 C68 C69 1.4(11) . . . . ?
C65 C64 C68 C69 -178.1(7) . . . . ?
N13 C61 C69 C68 -176.3(7) . . . . ?
C62 C61 C69 C68 -0.2(11) . . . . ?
N67 C68 C69 C61 178.8(7) . . . . ?
C64 C68 C69 C61 -1.5(11) . . . . ?
P1 C11 N11 C12 88.7(7) . . . . ?
P1 C11 N11 C15 -152.2(5) . . . . ?
C13 C12 N11 C11 178.9(7) . . . . ?
C13 C12 N11 C15 59.2(8) . . . . ?
C14 C15 N11 C11 -178.3(6) . . . . ?
C14 C15 N11 C12 -57.9(8) . . . . ?
C69 C61 N13 C14 10.1(11) . . . . ?
C62 C61 N13 C14 -166.0(7) . . . . ?
C69 C61 N13 C13 -126.1(8) . . . . ?
C62 C61 N13 C13 57.9(10) . . . . ?
C15 C14 N13 C61 164.7(7) . . . . ?
C15 C14 N13 C13 -56.8(9) . . . . ?
C12 C13 N13 C61 -162.4(7) . . . . ?
C12 C13 N13 C14 58.5(8) . . . . ?
C66 C67 N67 C68 -1.4(12) . . . . ?
C66 C67 N67 C71 177.4(8) . . . . ?
C69 C68 N67 C67 -179.8(7) . . . . ?
C64 C68 N67 C67 0.5(11) . . . . ?
C69 C68 N67 C71 1.4(11) . . . . ?
C64 C68 N67 C71 -178.4(7) . . . . ?
C72 C71 N67 C67 103.8(8) . . . . ?
C72 C71 N67 C68 -77.4(9) . . . . ?
C42 C41 P1 C51 141.5(6) . . . . ?
C46 C41 P1 C51 -39.9(7) . . . . ?
C42 C41 P1 C11 -107.7(6) . . . . ?
C46 C41 P1 C11 70.9(7) . . . . ?
C42 C41 P1 Ir1 18.7(7) . . . . ?
C46 C41 P1 Ir1 -162.8(6) . . . . ?
C56 C51 P1 C41 162.3(6) . . . . ?
C52 C51 P1 C41 -25.5(7) . . . . ?
C56 C51 P1 C11 49.6(7) . . . . ?
C52 C51 P1 C11 -138.2(6) . . . . ?
C56 C51 P1 Ir1 -71.3(6) . . . . ?
C52 C51 P1 Ir1 100.9(6) . . . . ?
N11 C11 P1 C41 -27.9(7) . . . . ?
N11 C11 P1 C51 83.0(6) . . . . ?
N11 C11 P1 Ir1 -156.8(5) . . . . ?
C2CB Cl8 C2CA Cl6A 76.4(16) . . . . ?
C2CB Cl8 C2CA Cl7 -38.0(10) . . . . ?
C2CA Cl7 C2CB Cl6B 78.8(15) . . . . ?
C2CA Cl7 C2CB Cl8 -39.5(11) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_mp_ircp
_database_code_depnum_ccdc_archive 'CCDC 1996074'
loop_
_audit_author_name
_audit_author_address
'Agnieszka Skorska-Stania'
;Jagiellonian University in Krakow, Poland
Poland
;
_audit_update_record             
;
2020-04-09 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;

_audit_creation_date             2019-07-25T16:01:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_chemical_name_systematic        
"'Pentamethylcyclopentadienyl iridium dichloride diphenylophosphinemethylciprofloxacin'"

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_common            'IrPCp CHCl3'
_chemical_formula_moiety         'C40 H44 Cl2 F Ir N3 O3 P, C H Cl3'
_chemical_formula_sum            'C41 H45 Cl5 F Ir N3 O3 P'
_chemical_formula_weight         1047.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_chemical_absolute_configuration rmad
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_formula_units_Z            2
_cell_length_a                   9.0544(4)
_cell_length_b                   11.8197(5)
_cell_length_c                   20.8951(8)
_cell_angle_alpha                85.841(3)
_cell_angle_beta                 86.837(3)
_cell_angle_gamma                67.930(4)
_cell_volume                     2065.94(16)
_cell_measurement_temperature    130.00(10)
_cell_measurement_reflns_used    9870
_cell_measurement_theta_min      4.0388
_cell_measurement_theta_max      71.6978

_cell_measurement_wavelength     1.54184





#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_colour            yellow
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      130(2)

_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1044
_exptl_special_details           
;
 ?
;




#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    9.983
_exptl_absorpt_correction_T_min  0.21886
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_reflns_number            28428
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.042
_diffrn_reflns_theta_max         71.700
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7969
_reflns_number_gt                6907
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;

_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0693P)²+1.5085P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7969
_refine_ls_number_parameters     504
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.044
_refine_ls_wR_factor_ref         0.1169
_refine_ls_wR_factor_gt          0.1081
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.919
_refine_diff_density_min         -1.931
_refine_diff_density_rms         0.155

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'
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 -4.771 6.5667 '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'

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
C1 C 0.5400(6) 1.0123(5) 0.1251(3) 0.0275(11) Uani 1 1 d . . . . .
C1A C 0.4264(7) 1.1117(6) 0.1648(3) 0.0379(14) Uani 1 1 d . . . . .
H1A1 H 0.3227 1.1416 0.1466 0.057 Uiso 1 1 calc R U . . .
H1A2 H 0.4641 1.1775 0.1652 0.057 Uiso 1 1 calc R U . . .
H1A3 H 0.4199 1.0795 0.2079 0.057 Uiso 1 1 calc R U . . .
C2 C 0.6426(7) 1.0294(5) 0.0738(3) 0.0300(12) Uani 1 1 d . . . . .
C2A C 0.6551(8) 1.1471(6) 0.0473(3) 0.0381(14) Uani 1 1 d . . . . .
H2A1 H 0.5801 1.1823 0.0138 0.057 Uiso 1 1 calc R U . . .
H2A2 H 0.7611 1.1313 0.0302 0.057 Uiso 1 1 calc R U . . .
H2A3 H 0.6321 1.203 0.0809 0.057 Uiso 1 1 calc R U . . .
C3 C 0.7124(6) 0.9140(5) 0.0427(2) 0.0275(11) Uani 1 1 d . . . . .
C3A C 0.8210(7) 0.8938(6) -0.0158(3) 0.0354(13) Uani 1 1 d . . . . .
H3A1 H 0.9111 0.9141 -0.0075 0.053 Uiso 1 1 calc R U . . .
H3A2 H 0.7643 0.9448 -0.0513 0.053 Uiso 1 1 calc R U . . .
H3A3 H 0.857 0.8096 -0.026 0.053 Uiso 1 1 calc R U . . .
C4 C 0.6627(6) 0.8272(5) 0.0776(3) 0.0287(11) Uani 1 1 d . . . . .
C4A C 0.7108(8) 0.6945(6) 0.0643(3) 0.0365(13) Uani 1 1 d . . . . .
H4A1 H 0.7912 0.674 0.0305 0.055 Uiso 1 1 calc R U . . .
H4A2 H 0.6195 0.68 0.0515 0.055 Uiso 1 1 calc R U . . .
H4A3 H 0.7525 0.6448 0.1025 0.055 Uiso 1 1 calc R U . . .
C5 C 0.5552(6) 0.8873(5) 0.1299(3) 0.0290(11) Uani 1 1 d . . . . .
C5A C 0.4635(7) 0.8289(6) 0.1730(3) 0.0372(14) Uani 1 1 d . . . . .
H5A1 H 0.4171 0.879 0.2085 0.056 Uiso 1 1 calc R U . . .
H5A2 H 0.534 0.7496 0.1887 0.056 Uiso 1 1 calc R U . . .
H5A3 H 0.3806 0.8204 0.1494 0.056 Uiso 1 1 calc R U . . .
C11 C 0.9967(6) 0.9445(5) 0.2719(3) 0.0256(11) Uani 1 1 d . . . . .
H11A H 1.0091 0.8706 0.2982 0.031 Uiso 1 1 calc R U . . .
H11B H 1.0821 0.9248 0.2395 0.031 Uiso 1 1 calc R U . . .
C12 C 1.1325(7) 1.0828(5) 0.2911(3) 0.0290(11) Uani 1 1 d . . . . .
H12A H 1.1313 1.0984 0.2448 0.035 Uiso 1 1 calc R U . . .
H12B H 1.2357 1.0216 0.302 0.035 Uiso 1 1 calc R U . . .
C13 C 1.1069(7) 1.1994(5) 0.3234(3) 0.0308(12) Uani 1 1 d . . . . .
H13A H 1.193 1.2271 0.3108 0.037 Uiso 1 1 calc R U . . .
H13B H 1.0077 1.2625 0.3096 0.037 Uiso 1 1 calc R U . . .
C14 C 0.9843(7) 1.1240(6) 0.4148(3) 0.0314(12) Uani 1 1 d . . . . .
H14A H 0.8777 1.182 0.4058 0.038 Uiso 1 1 calc R U . . .
H14B H 0.9905 1.1056 0.4608 0.038 Uiso 1 1 calc R U . . .
C15 C 1.0146(7) 1.0080(5) 0.3810(3) 0.0319(12) Uani 1 1 d . . . . .
H15A H 1.1189 0.9478 0.3915 0.038 Uiso 1 1 calc R U . . .
H15B H 0.935 0.9741 0.3949 0.038 Uiso 1 1 calc R U . . .
C41 C 0.7789(6) 1.1586(5) 0.2097(3) 0.0260(11) Uani 1 1 d . . . . .
C42 C 0.8938(7) 1.1741(5) 0.1667(3) 0.0286(11) Uani 1 1 d . . . . .
H42 H 0.9684 1.1064 0.1477 0.034 Uiso 1 1 calc R U . . .
C43 C 0.8986(7) 1.2889(5) 0.1518(3) 0.0354(13) Uani 1 1 d . . . . .
H43 H 0.9754 1.2973 0.1225 0.042 Uiso 1 1 calc R U . . .
C44 C 0.7917(8) 1.3902(6) 0.1798(3) 0.0414(15) Uani 1 1 d . . . . .
H44 H 0.7998 1.4662 0.1718 0.05 Uiso 1 1 calc R U . . .
C45 C 0.6721(9) 1.3777(6) 0.2199(3) 0.0463(16) Uani 1 1 d . . . . .
H45 H 0.5952 1.4467 0.2369 0.056 Uiso 1 1 calc R U . . .
C46 C 0.6646(7) 1.2641(5) 0.2352(3) 0.0350(13) Uani 1 1 d . . . . .
H46 H 0.5833 1.2575 0.2625 0.042 Uiso 1 1 calc R U . . .
C51 C 0.6670(6) 0.9976(5) 0.3004(3) 0.0263(11) Uani 1 1 d . . . . .
C52 C 0.6182(6) 0.8981(5) 0.3073(3) 0.0262(11) Uani 1 1 d . . . . .
H52 H 0.6468 0.8413 0.2758 0.031 Uiso 1 1 calc R U . . .
C53 C 0.5273(6) 0.8835(5) 0.3609(3) 0.0302(12) Uani 1 1 d . . . . .
H53 H 0.4966 0.8165 0.3651 0.036 Uiso 1 1 calc R U . . .
C54 C 0.4827(6) 0.9670(6) 0.4075(3) 0.0324(12) Uani 1 1 d . . . . .
H54 H 0.4203 0.9572 0.4427 0.039 Uiso 1 1 calc R U . . .
C55 C 0.5303(7) 1.0659(5) 0.4022(3) 0.0311(12) Uani 1 1 d . . . . .
H55 H 0.5001 1.1225 0.4338 0.037 Uiso 1 1 calc R U . . .
C56 C 0.6239(6) 1.0804(5) 0.3493(3) 0.0281(11) Uani 1 1 d . . . . .
H56 H 0.658 1.1456 0.3464 0.034 Uiso 1 1 calc R U . . .
C61 C 1.1241(6) 1.2648(5) 0.4292(3) 0.0264(11) Uani 1 1 d . . . . .
C62 C 1.1565(7) 1.2411(5) 0.4962(3) 0.0296(12) Uani 1 1 d . . . . .
C63 C 1.1989(7) 1.3155(5) 0.5311(3) 0.0312(12) Uani 1 1 d . . . . .
H63 H 1.2163 1.2969 0.5747 0.037 Uiso 1 1 calc R U . . .
C64 C 1.2166(6) 1.4203(5) 0.5021(3) 0.0280(11) Uani 1 1 d . . . . .
C65 C 1.2793(6) 1.4924(5) 0.5381(3) 0.0316(12) Uani 1 1 d . . . . .
C66 C 1.2997(6) 1.5944(5) 0.5025(3) 0.0307(12) Uani 1 1 d . . . . .
C67 C 1.2597(6) 1.6190(5) 0.4389(3) 0.0292(11) Uani 1 1 d . . . . .
H67 H 1.2715 1.6871 0.4176 0.035 Uiso 1 1 calc R U . . .
C68 C 1.1828(6) 1.4477(5) 0.4364(3) 0.0278(11) Uani 1 1 d . . . . .
C69 C 1.1331(6) 1.3729(5) 0.4021(3) 0.0279(11) Uani 1 1 d . . . . .
H69 H 1.1049 1.3959 0.3597 0.033 Uiso 1 1 calc R U . . .
C70 C 1.3702(7) 1.6732(6) 0.5313(3) 0.0378(14) Uani 1 1 d . . . . .
C71 C 1.1691(7) 1.5816(5) 0.3381(3) 0.0307(12) Uani 1 1 d . . . . .
H71 H 1.0564 1.6214 0.3276 0.037 Uiso 1 1 calc R U . . .
C72 C 1.2751(8) 1.4961(6) 0.2909(3) 0.0359(13) Uani 1 1 d . . . . .
H72A H 1.2269 1.4835 0.253 0.043 Uiso 1 1 calc R U . . .
H72B H 1.3619 1.4245 0.3075 0.043 Uiso 1 1 calc R U . . .
C73 C 1.2860(8) 1.6189(5) 0.2961(3) 0.0373(13) Uani 1 1 d . . . . .
H73A H 1.2439 1.6803 0.2615 0.045 Uiso 1 1 calc R U . . .
H73B H 1.3789 1.6213 0.316 0.045 Uiso 1 1 calc R U . . .
N11 N 1.0067(5) 1.0372(4) 0.3117(2) 0.0249(9) Uani 1 1 d . . . . .
N13 N 1.1014(6) 1.1791(4) 0.3935(2) 0.0284(10) Uani 1 1 d . . . . .
N67 N 1.2048(5) 1.5506(4) 0.4060(2) 0.0273(9) Uani 1 1 d . . . . .
O65 O 1.3143(5) 1.4666(4) 0.59640(19) 0.0394(10) Uani 1 1 d . . . . .
O70A O 1.4106(5) 1.6412(4) 0.5923(2) 0.0420(10) Uani 1 1 d . . . . .
H70A H 1.379(10) 1.579(8) 0.609(4) 0.063 Uiso 1 1 d . U . . .
O70B O 1.3897(6) 1.7594(4) 0.5025(2) 0.0464(11) Uani 1 1 d . . . . .
P1 P 0.80070(15) 1.00101(12) 0.23237(6) 0.0225(3) Uani 1 1 d . . . . .
Cl1 Cl 0.90693(15) 0.70523(12) 0.20447(6) 0.0293(3) Uani 1 1 d . . . . .
Cl2 Cl 1.05200(14) 0.87859(11) 0.11148(6) 0.0278(3) Uani 1 1 d . . . . .
Ir1 Ir 0.78448(2) 0.89943(2) 0.14529(2) 0.02274(9) Uani 1 1 d . . . . .
F62 F 1.1533(5) 1.1356(3) 0.52500(16) 0.0411(8) Uani 1 1 d . . . . .
C1C C 0.2106(7) 0.5686(5) 0.0852(3) 0.0328(12) Uani 1 1 d . . . . .
H1C H 0.1364 0.639 0.1074 0.039 Uiso 1 1 calc R U . . .
Cl3 Cl 0.4044(2) 0.5403(3) 0.10830(13) 0.0855(8) Uani 1 1 d . . . . .
Cl4 Cl 0.1933(3) 0.60099(16) 0.00246(8) 0.0607(5) Uani 1 1 d . . . . .
Cl5 Cl 0.1629(3) 0.43990(17) 0.10780(10) 0.0645(6) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C5 1.428(8) . ?
C1 C2 1.432(8) . ?
C1 C1A 1.505(8) . ?
C1 Ir1 2.159(5) . ?
C1A H1A1 0.96 . ?
C1A H1A2 0.96 . ?
C1A H1A3 0.96 . ?
C2 C3 1.455(8) . ?
C2 C2A 1.502(8) . ?
C2 Ir1 2.153(5) . ?
C2A H2A1 0.96 . ?
C2A H2A2 0.96 . ?
C2A H2A3 0.96 . ?
C3 C4 1.410(8) . ?
C3 C3A 1.500(8) . ?
C3 Ir1 2.251(5) . ?
C3A H3A1 0.96 . ?
C3A H3A2 0.96 . ?
C3A H3A3 0.96 . ?
C4 C5 1.457(8) . ?
C4 C4A 1.505(8) . ?
C4 Ir1 2.236(5) . ?
C4A H4A1 0.96 . ?
C4A H4A2 0.96 . ?
C4A H4A3 0.96 . ?
C5 C5A 1.494(8) . ?
C5 Ir1 2.177(5) . ?
C5A H5A1 0.96 . ?
C5A H5A2 0.96 . ?
C5A H5A3 0.96 . ?
C11 N11 1.455(7) . ?
C11 P1 1.863(5) . ?
C11 H11A 0.97 . ?
C11 H11B 0.97 . ?
C12 N11 1.465(6) . ?
C12 C13 1.512(8) . ?
C12 H12A 0.97 . ?
C12 H12B 0.97 . ?
C13 N13 1.469(7) . ?
C13 H13A 0.97 . ?
C13 H13B 0.97 . ?
C14 N13 1.473(7) . ?
C14 C15 1.513(8) . ?
C14 H14A 0.97 . ?
C14 H14B 0.97 . ?
C15 N11 1.464(7) . ?
C15 H15A 0.97 . ?
C15 H15B 0.97 . ?
C41 C42 1.393(8) . ?
C41 C46 1.405(8) . ?
C41 P1 1.827(5) . ?
C42 C43 1.386(8) . ?
C42 H42 0.93 . ?
C43 C44 1.371(9) . ?
C43 H43 0.93 . ?
C44 C45 1.378(9) . ?
C44 H44 0.93 . ?
C45 C46 1.383(8) . ?
C45 H45 0.93 . ?
C46 H46 0.93 . ?
C51 C52 1.399(7) . ?
C51 C56 1.402(8) . ?
C51 P1 1.823(5) . ?
C52 C53 1.392(7) . ?
C52 H52 0.93 . ?
C53 C54 1.372(8) . ?
C53 H53 0.93 . ?
C54 C55 1.386(8) . ?
C54 H54 0.93 . ?
C55 C56 1.396(8) . ?
C55 H55 0.93 . ?
C56 H56 0.93 . ?
C61 N13 1.381(7) . ?
C61 C69 1.388(7) . ?
C61 C62 1.431(7) . ?
C62 F62 1.354(6) . ?
C62 C63 1.354(8) . ?
C63 C64 1.398(8) . ?
C63 H63 0.93 . ?
C64 C68 1.409(8) . ?
C64 C65 1.456(8) . ?
C65 O65 1.262(7) . ?
C65 C66 1.437(8) . ?
C66 C67 1.378(8) . ?
C66 C70 1.486(8) . ?
C67 N67 1.340(7) . ?
C67 H67 0.93 . ?
C68 C69 1.387(8) . ?
C68 N67 1.407(7) . ?
C69 H69 0.93 . ?
C70 O70B 1.211(8) . ?
C70 O70A 1.333(8) . ?
C71 N67 1.463(7) . ?
C71 C72 1.492(8) . ?
C71 C73 1.509(8) . ?
C71 H71 0.98 . ?
C72 C73 1.503(8) . ?
C72 H72A 0.97 . ?
C72 H72B 0.97 . ?
C73 H73A 0.97 . ?
C73 H73B 0.97 . ?
O70A H70A 0.93(9) . ?
P1 Ir1 2.2919(13) . ?
Cl1 Ir1 2.4195(13) . ?
Cl2 Ir1 2.4114(12) . ?
C1C Cl3 1.747(6) . ?
C1C Cl4 1.746(6) . ?
C1C Cl5 1.758(6) . ?
C1C H1C 0.98 . ?

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
C5 C1 C2 109.1(5) . . ?
C5 C1 C1A 125.3(5) . . ?
C2 C1 C1A 125.5(5) . . ?
C5 C1 Ir1 71.4(3) . . ?
C2 C1 Ir1 70.4(3) . . ?
C1A C1 Ir1 127.3(4) . . ?
C1 C1A H1A1 109.5 . . ?
C1 C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
C1 C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
C1 C2 C3 106.9(5) . . ?
C1 C2 C2A 127.9(5) . . ?
C3 C2 C2A 124.2(5) . . ?
C1 C2 Ir1 70.8(3) . . ?
C3 C2 Ir1 74.4(3) . . ?
C2A C2 Ir1 128.9(4) . . ?
C2 C2A H2A1 109.5 . . ?
C2 C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C2 C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C4 C3 C2 108.3(5) . . ?
C4 C3 C3A 127.2(5) . . ?
C2 C3 C3A 124.4(5) . . ?
C4 C3 Ir1 71.1(3) . . ?
C2 C3 Ir1 67.1(3) . . ?
C3A C3 Ir1 126.5(4) . . ?
C3 C3A H3A1 109.5 . . ?
C3 C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C3 C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C3 C4 C5 108.5(5) . . ?
C3 C4 C4A 126.8(5) . . ?
C5 C4 C4A 124.7(5) . . ?
C3 C4 Ir1 72.3(3) . . ?
C5 C4 Ir1 68.5(3) . . ?
C4A C4 Ir1 124.8(4) . . ?
C4 C4A H4A1 109.5 . . ?
C4 C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C4 C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
C1 C5 C4 106.9(5) . . ?
C1 C5 C5A 128.3(5) . . ?
C4 C5 C5A 124.3(5) . . ?
C1 C5 Ir1 70.1(3) . . ?
C4 C5 Ir1 72.9(3) . . ?
C5A C5 Ir1 128.7(4) . . ?
C5 C5A H5A1 109.5 . . ?
C5 C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
C5 C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
N11 C11 P1 110.2(4) . . ?
N11 C11 H11A 109.6 . . ?
P1 C11 H11A 109.6 . . ?
N11 C11 H11B 109.6 . . ?
P1 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
N11 C12 C13 110.1(4) . . ?
N11 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
N11 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.2 . . ?
N13 C13 C12 110.6(4) . . ?
N13 C13 H13A 109.5 . . ?
C12 C13 H13A 109.5 . . ?
N13 C13 H13B 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
N13 C14 C15 111.2(5) . . ?
N13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
N13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108 . . ?
N11 C15 C14 108.6(5) . . ?
N11 C15 H15A 110 . . ?
C14 C15 H15A 110 . . ?
N11 C15 H15B 110 . . ?
C14 C15 H15B 110 . . ?
H15A C15 H15B 108.3 . . ?
C42 C41 C46 117.4(5) . . ?
C42 C41 P1 116.4(4) . . ?
C46 C41 P1 126.0(4) . . ?
C43 C42 C41 121.0(5) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C44 C43 C42 120.9(5) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C43 C44 C45 118.9(6) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C44 C45 C46 121.0(6) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C45 C46 C41 120.6(6) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?
C52 C51 C56 118.1(5) . . ?
C52 C51 P1 117.1(4) . . ?
C56 C51 P1 124.4(4) . . ?
C53 C52 C51 120.5(5) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C54 C53 C52 120.6(5) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 120.2(5) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C54 C55 C56 119.7(5) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C55 C56 C51 120.8(5) . . ?
C55 C56 H56 119.6 . . ?
C51 C56 H56 119.6 . . ?
N13 C61 C69 123.0(5) . . ?
N13 C61 C62 121.2(5) . . ?
C69 C61 C62 115.5(5) . . ?
F62 C62 C63 118.4(5) . . ?
F62 C62 C61 118.3(5) . . ?
C63 C62 C61 123.1(5) . . ?
C62 C63 C64 120.5(5) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C63 C64 C68 117.9(5) . . ?
C63 C64 C65 120.2(5) . . ?
C68 C64 C65 121.8(5) . . ?
O65 C65 C66 122.3(5) . . ?
O65 C65 C64 122.4(5) . . ?
C66 C65 C64 115.3(5) . . ?
C67 C66 C65 120.2(5) . . ?
C67 C66 C70 117.7(5) . . ?
C65 C66 C70 122.0(5) . . ?
N67 C67 C66 123.8(5) . . ?
N67 C67 H67 118.1 . . ?
C66 C67 H67 118.1 . . ?
C69 C68 N67 120.7(5) . . ?
C69 C68 C64 120.7(5) . . ?
N67 C68 C64 118.6(5) . . ?
C61 C69 C68 122.1(5) . . ?
C61 C69 H69 119 . . ?
C68 C69 H69 119 . . ?
O70B C70 O70A 122.3(6) . . ?
O70B C70 C66 123.5(6) . . ?
O70A C70 C66 114.2(6) . . ?
N67 C71 C72 117.1(5) . . ?
N67 C71 C73 117.6(5) . . ?
C72 C71 C73 60.1(4) . . ?
N67 C71 H71 116.7 . . ?
C72 C71 H71 116.7 . . ?
C73 C71 H71 116.7 . . ?
C71 C72 C73 60.5(4) . . ?
C71 C72 H72A 117.7 . . ?
C73 C72 H72A 117.7 . . ?
C71 C72 H72B 117.7 . . ?
C73 C72 H72B 117.7 . . ?
H72A C72 H72B 114.8 . . ?
C72 C73 C71 59.4(4) . . ?
C72 C73 H73A 117.8 . . ?
C71 C73 H73A 117.8 . . ?
C72 C73 H73B 117.8 . . ?
C71 C73 H73B 117.8 . . ?
H73A C73 H73B 115 . . ?
C11 N11 C15 116.6(4) . . ?
C11 N11 C12 114.1(4) . . ?
C15 N11 C12 109.3(4) . . ?
C61 N13 C13 116.7(4) . . ?
C61 N13 C14 120.8(4) . . ?
C13 N13 C14 111.8(4) . . ?
C67 N67 C68 120.2(5) . . ?
C67 N67 C71 120.3(5) . . ?
C68 N67 C71 119.6(4) . . ?
C70 O70A H70A 113(5) . . ?
C51 P1 C41 110.1(2) . . ?
C51 P1 C11 101.2(2) . . ?
C41 P1 C11 100.4(2) . . ?
C51 P1 Ir1 115.83(18) . . ?
C41 P1 Ir1 111.59(18) . . ?
C11 P1 Ir1 116.34(17) . . ?
C2 Ir1 C1 38.8(2) . . ?
C2 Ir1 C5 65.1(2) . . ?
C1 Ir1 C5 38.5(2) . . ?
C2 Ir1 C4 63.9(2) . . ?
C1 Ir1 C4 63.6(2) . . ?
C5 Ir1 C4 38.5(2) . . ?
C2 Ir1 C3 38.5(2) . . ?
C1 Ir1 C3 63.43(19) . . ?
C5 Ir1 C3 63.4(2) . . ?
C4 Ir1 C3 36.6(2) . . ?
C2 Ir1 P1 109.23(16) . . ?
C1 Ir1 P1 95.83(15) . . ?
C5 Ir1 P1 116.99(16) . . ?
C4 Ir1 P1 155.50(14) . . ?
C3 Ir1 P1 146.89(15) . . ?
C2 Ir1 Cl2 102.46(16) . . ?
C1 Ir1 Cl2 140.28(15) . . ?
C5 Ir1 Cl2 152.45(16) . . ?
C4 Ir1 Cl2 114.23(14) . . ?
C3 Ir1 Cl2 91.31(14) . . ?
P1 Ir1 Cl2 90.03(4) . . ?
C2 Ir1 Cl1 158.32(15) . . ?
C1 Ir1 Cl1 132.98(15) . . ?
C5 Ir1 Cl1 98.28(15) . . ?
C4 Ir1 Cl1 94.45(15) . . ?
C3 Ir1 Cl1 122.64(15) . . ?
P1 Ir1 Cl1 90.45(5) . . ?
Cl2 Ir1 Cl1 86.04(4) . . ?
Cl3 C1C Cl4 110.8(3) . . ?
Cl3 C1C Cl5 109.0(3) . . ?
Cl4 C1C Cl5 110.3(3) . . ?
Cl3 C1C H1C 108.9 . . ?
Cl4 C1C H1C 108.9 . . ?
Cl5 C1C H1C 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 5.0(6) . . . . ?
C1A C1 C2 C3 -171.4(5) . . . . ?
Ir1 C1 C2 C3 66.2(4) . . . . ?
C5 C1 C2 C2A 173.9(5) . . . . ?
C1A C1 C2 C2A -2.5(9) . . . . ?
Ir1 C1 C2 C2A -124.9(6) . . . . ?
C5 C1 C2 Ir1 -61.2(4) . . . . ?
C1A C1 C2 Ir1 122.4(5) . . . . ?
C1 C2 C3 C4 -4.5(6) . . . . ?
C2A C2 C3 C4 -173.9(5) . . . . ?
Ir1 C2 C3 C4 59.3(4) . . . . ?
C1 C2 C3 C3A 176.7(5) . . . . ?
C2A C2 C3 C3A 7.2(9) . . . . ?
Ir1 C2 C3 C3A -119.5(5) . . . . ?
C1 C2 C3 Ir1 -63.8(4) . . . . ?
C2A C2 C3 Ir1 126.8(6) . . . . ?
C2 C3 C4 C5 2.3(6) . . . . ?
C3A C3 C4 C5 -178.9(5) . . . . ?
Ir1 C3 C4 C5 59.2(4) . . . . ?
C2 C3 C4 C4A -177.5(5) . . . . ?
C3A C3 C4 C4A 1.3(9) . . . . ?
Ir1 C3 C4 C4A -120.6(6) . . . . ?
C2 C3 C4 Ir1 -56.9(4) . . . . ?
C3A C3 C4 Ir1 121.9(6) . . . . ?
C2 C1 C5 C4 -3.6(6) . . . . ?
C1A C1 C5 C4 172.8(5) . . . . ?
Ir1 C1 C5 C4 -64.1(4) . . . . ?
C2 C1 C5 C5A -175.2(5) . . . . ?
C1A C1 C5 C5A 1.1(9) . . . . ?
Ir1 C1 C5 C5A 124.2(6) . . . . ?
C2 C1 C5 Ir1 60.6(4) . . . . ?
C1A C1 C5 Ir1 -123.1(5) . . . . ?
C3 C4 C5 C1 0.7(6) . . . . ?
C4A C4 C5 C1 -179.4(5) . . . . ?
Ir1 C4 C5 C1 62.3(4) . . . . ?
C3 C4 C5 C5A 172.8(5) . . . . ?
C4A C4 C5 C5A -7.4(9) . . . . ?
Ir1 C4 C5 C5A -125.7(5) . . . . ?
C3 C4 C5 Ir1 -61.5(4) . . . . ?
C4A C4 C5 Ir1 118.3(5) . . . . ?
N11 C12 C13 N13 56.9(6) . . . . ?
N13 C14 C15 N11 -58.4(6) . . . . ?
C46 C41 C42 C43 2.6(8) . . . . ?
P1 C41 C42 C43 -172.9(5) . . . . ?
C41 C42 C43 C44 0.9(9) . . . . ?
C42 C43 C44 C45 -4.2(10) . . . . ?
C43 C44 C45 C46 3.9(11) . . . . ?
C44 C45 C46 C41 -0.3(11) . . . . ?
C42 C41 C46 C45 -2.9(9) . . . . ?
P1 C41 C46 C45 172.1(5) . . . . ?
C56 C51 C52 C53 1.0(8) . . . . ?
P1 C51 C52 C53 174.5(4) . . . . ?
C51 C52 C53 C54 0.7(8) . . . . ?
C52 C53 C54 C55 -1.2(9) . . . . ?
C53 C54 C55 C56 0.0(9) . . . . ?
C54 C55 C56 C51 1.7(9) . . . . ?
C52 C51 C56 C55 -2.1(8) . . . . ?
P1 C51 C56 C55 -175.2(4) . . . . ?
N13 C61 C62 F62 -4.5(8) . . . . ?
C69 C61 C62 F62 -178.4(5) . . . . ?
N13 C61 C62 C63 171.6(5) . . . . ?
C69 C61 C62 C63 -2.3(8) . . . . ?
F62 C62 C63 C64 174.7(5) . . . . ?
C61 C62 C63 C64 -1.4(9) . . . . ?
C62 C63 C64 C68 2.4(8) . . . . ?
C62 C63 C64 C65 -173.1(5) . . . . ?
C63 C64 C65 O65 -2.5(8) . . . . ?
C68 C64 C65 O65 -177.9(5) . . . . ?
C63 C64 C65 C66 177.0(5) . . . . ?
C68 C64 C65 C66 1.6(8) . . . . ?
O65 C65 C66 C67 -180.0(5) . . . . ?
C64 C65 C66 C67 0.5(8) . . . . ?
O65 C65 C66 C70 2.8(8) . . . . ?
C64 C65 C66 C70 -176.8(5) . . . . ?
C65 C66 C67 N67 -1.8(8) . . . . ?
C70 C66 C67 N67 175.6(5) . . . . ?
C63 C64 C68 C69 0.2(8) . . . . ?
C65 C64 C68 C69 175.7(5) . . . . ?
C63 C64 C68 N67 -178.1(5) . . . . ?
C65 C64 C68 N67 -2.6(8) . . . . ?
N13 C61 C69 C68 -168.7(5) . . . . ?
C62 C61 C69 C68 5.1(8) . . . . ?
N67 C68 C69 C61 174.1(5) . . . . ?
C64 C68 C69 C61 -4.2(8) . . . . ?
C67 C66 C70 O70B 2.3(9) . . . . ?
C65 C66 C70 O70B 179.6(6) . . . . ?
C67 C66 C70 O70A -177.9(5) . . . . ?
C65 C66 C70 O70A -0.5(8) . . . . ?
N67 C71 C72 C73 -107.8(6) . . . . ?
N67 C71 C73 C72 107.1(6) . . . . ?
P1 C11 N11 C15 114.2(4) . . . . ?
P1 C11 N11 C12 -116.8(4) . . . . ?
C14 C15 N11 C11 -166.5(4) . . . . ?
C14 C15 N11 C12 62.3(6) . . . . ?
C13 C12 N11 C11 165.3(4) . . . . ?
C13 C12 N11 C15 -62.2(6) . . . . ?
C69 C61 N13 C13 7.5(8) . . . . ?
C62 C61 N13 C13 -165.9(5) . . . . ?
C69 C61 N13 C14 -134.1(6) . . . . ?
C62 C61 N13 C14 52.5(7) . . . . ?
C12 C13 N13 C61 162.1(5) . . . . ?
C12 C13 N13 C14 -52.9(6) . . . . ?
C15 C14 N13 C61 -162.5(5) . . . . ?
C15 C14 N13 C13 54.2(6) . . . . ?
C66 C67 N67 C68 0.9(8) . . . . ?
C66 C67 N67 C71 -178.4(5) . . . . ?
C69 C68 N67 C67 -177.0(5) . . . . ?
C64 C68 N67 C67 1.3(7) . . . . ?
C69 C68 N67 C71 2.3(7) . . . . ?
C64 C68 N67 C71 -179.4(5) . . . . ?
C72 C71 N67 C67 111.2(6) . . . . ?
C73 C71 N67 C67 42.5(7) . . . . ?
C72 C71 N67 C68 -68.1(7) . . . . ?
C73 C71 N67 C68 -136.7(5) . . . . ?
C52 C51 P1 C41 154.2(4) . . . . ?
C56 C51 P1 C41 -32.8(5) . . . . ?
C52 C51 P1 C11 -100.3(4) . . . . ?
C56 C51 P1 C11 72.8(5) . . . . ?
C52 C51 P1 Ir1 26.4(5) . . . . ?
C56 C51 P1 Ir1 -160.5(4) . . . . ?
C42 C41 P1 C51 168.3(4) . . . . ?
C46 C41 P1 C51 -6.8(6) . . . . ?
C42 C41 P1 C11 62.2(5) . . . . ?
C46 C41 P1 C11 -112.8(5) . . . . ?
C42 C41 P1 Ir1 -61.7(4) . . . . ?
C46 C41 P1 Ir1 123.3(5) . . . . ?
N11 C11 P1 C51 -71.7(4) . . . . ?
N11 C11 P1 C41 41.4(4) . . . . ?
N11 C11 P1 Ir1 161.9(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C11 H11B Cl2 0.97 2.82 3.464(6) 124.9 .
C14 H14B F62 0.97 2.19 2.874(7) 126.7 .
C15 H15B F62 0.97 2.33 3.190(6) 147 2_776
C42 H42 Cl2 0.93 2.66 3.497(6) 149.4 .
C52 H52 Cl1 0.93 2.73 3.501(6) 140.5 .
C71 H71 Cl1 0.98 2.91 3.619(6) 130.5 1_565
O70A H70A O65 0.93(9) 1.68(9) 2.519(6) 148(8) .
C1C H1C Cl1 0.98 2.76 3.588(6) 143.2 1_455
C1C H1C Cl2 0.98 2.65 3.470(6) 141.6 1_455
C11 H11B Cl2 0.97 2.82 3.464(6) 124.9 .
C14 H14A O70A 0.97 2.66 3.612(8) 166.8 2_786
C14 H14B F62 0.97 2.19 2.874(7) 126.7 .
C15 H15B F62 0.97 2.33 3.190(6) 147 2_776
C42 H42 Cl2 0.93 2.66 3.497(6) 149.4 .
C52 H52 Cl1 0.93 2.73 3.501(6) 140.5 .
C71 H71 Cl1 0.98 2.91 3.619(6) 130.5 1_565
O70A H70A O65 0.93(9) 1.68(9) 2.519(6) 148(8) .
C1C H1C Cl1 0.98 2.76 3.588(6) 143.2 1_455
C1C H1C Cl2 0.98 2.65 3.470(6) 141.6 1_455
