# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_b2_2021
_database_code_depnum_ccdc_archive 'CCDC 2234074'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Kazimierczuk'
;Gdansk University of Technology, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2024-07-18 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date             2024-07-17
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
_chemical_name_systematic        
'[Ir(PyBIm)(dmfp)₂]PF₆ \\cdot H₂O -[(2-(2-pyridyl)benzimidazole-κ²N,N?)-bis(3,5-dimethyl-1-phenyl-1H-pyrazole-κ²N,C)iridium(III)] hexafluorophosphate'
_chemical_formula_moiety         'C34  H31  F6  Ir  N7  P'
_chemical_formula_sum            'C34 H31 F6 Ir N7 P'
_chemical_formula_weight         874.83
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   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                   16.6526(4)
_cell_length_b                   17.3070(3)
_cell_length_c                   27.5369(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.152(2)
_cell_angle_gamma                90
_cell_volume                     7924.3(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    44306
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      29.21

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3440
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0280
0 1 0 0.0450
0 0 1 0.0600
-2 1 -2 0.1090
3 -1 0 0.1370
1 -1 -4 0.0480
-3 0 1 0.1270

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
_exptl_absorpt_coefficient_mu    3.469
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
        Numerical  absorption  correction was  performed
        after the  optimization of  the  crystal-shape
        description due to Herrendorf?s method
        [Herrendorf, 1994]
        Herrendorf,  W. (1994).HABITUS, a program for the
        optimization  of  the  crystal description for
 the numerical absorption correction by means of
        suitable, psi scanned reflections;dissertation
        1994,Karlsruhe;extension 1998,Gießen
;
_exptl_absorpt_correction_T_min  0.5680
_exptl_absorpt_correction_T_max  0.7909

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_number            47200
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.298
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             15532
_reflns_number_gt                11150
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1473P)²+84.4243P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.00164(17)
_refine_ls_number_reflns         15532
_refine_ls_number_parameters     892
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0851
_refine_ls_wR_factor_ref         0.2711
_refine_ls_wR_factor_gt          0.2545
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.548
_refine_diff_density_min         -2.079
_refine_diff_density_rms         0.284

#----------------------------------------------------------------------------#
#                   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'
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'

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 0.0966(8) 0.8351(7) 0.8845(4) 0.050(3) Uani 1 1 d . . . . .
C2 C 0.0933(8) 0.9135(8) 0.8903(4) 0.054(3) Uani 1 1 d . . . . .
H2 H 0.128497 0.942853 0.911444 0.064 Uiso 1 1 calc R U . . .
C3 C 0.0318(7) 0.9435(8) 0.8609(5) 0.052(3) Uani 1 1 d . . . . .
C4 C 0.1509(7) 0.7783(8) 0.9085(5) 0.056(3) Uani 1 1 d . . . . .
H4A H 0.192275 0.80528 0.928722 0.084 Uiso 1 1 calc R U . . .
H4B H 0.176544 0.747533 0.883814 0.084 Uiso 1 1 calc R U . . .
H4C H 0.120128 0.744223 0.928978 0.084 Uiso 1 1 calc R U . . .
C5 C 0.0033(9) 1.0301(8) 0.8468(8) 0.090(6) Uani 1 1 d . . . . .
H5A H 0.037766 1.067415 0.86483 0.136 Uiso 1 1 calc R U . . .
H5B H -0.05264 1.037433 0.855314 0.136 Uiso 1 1 calc R U . . .
H5C H 0.007298 1.038196 0.811839 0.136 Uiso 1 1 calc R U . . .
C6 C -0.0611(7) 0.8730(8) 0.7993(5) 0.052(3) Uani 1 1 d . . . . .
C7 C -0.1012(7) 0.9343(8) 0.7751(5) 0.054(3) Uani 1 1 d . . . . .
H7 H -0.086731 0.986007 0.78332 0.065 Uiso 1 1 calc R U . . .
C8 C -0.1610(7) 0.9210(8) 0.7401(5) 0.053(3) Uani 1 1 d . . . . .
H8 H -0.187448 0.963467 0.724271 0.064 Uiso 1 1 calc R U . . .
C9 C -0.1832(8) 0.8467(9) 0.7273(5) 0.060(3) Uani 1 1 d . . . . .
H9 H -0.225941 0.83808 0.703615 0.072 Uiso 1 1 calc R U . . .
C10 C -0.1416(8) 0.7825(8) 0.7499(5) 0.057(3) Uani 1 1 d . . . . .
H10 H -0.15562 0.731209 0.740538 0.068 Uiso 1 1 calc R U . . .
C11 C -0.0803(7) 0.7957(8) 0.7857(5) 0.050(3) Uani 1 1 d . . . . .
C12 C -0.1204(7) 0.5817(7) 0.7819(5) 0.053(3) Uani 1 1 d . . . . .
C13 C -0.1220(8) 0.5310(9) 0.7412(6) 0.068(4) Uani 1 1 d . . . . .
H13 H -0.159739 0.490898 0.733967 0.081 Uiso 1 1 calc R U . . .
C14 C -0.0590(9) 0.5515(9) 0.7146(6) 0.072(4) Uani 1 1 d . . . . .
C15 C -0.1778(8) 0.5844(9) 0.8206(5) 0.062(3) Uani 1 1 d . . . . .
H15A H -0.229217 0.562193 0.808597 0.092 Uiso 1 1 calc R U . . .
H15B H -0.185892 0.638154 0.830382 0.092 Uiso 1 1 calc R U . . .
H15C H -0.156411 0.554579 0.848727 0.092 Uiso 1 1 calc R U . . .
C16 C -0.0190(14) 0.5137(11) 0.6711(6) 0.102(7) Uani 1 1 d . . . . .
H16A H -0.038969 0.460778 0.666746 0.153 Uiso 1 1 calc R U . . .
H16B H 0.039462 0.51276 0.677555 0.153 Uiso 1 1 calc R U . . .
H16C H -0.03215 0.543676 0.641556 0.153 Uiso 1 1 calc R U . . .
C17 C 0.0492(8) 0.6568(8) 0.7289(5) 0.054(3) Uani 1 1 d . . . . .
C18 C 0.0955(8) 0.6476(10) 0.6911(6) 0.068(4) Uani 1 1 d . . . . .
H18 H 0.083615 0.607596 0.668263 0.082 Uiso 1 1 calc R U . . .
C19 C 0.1600(10) 0.6955(12) 0.6851(6) 0.078(5) Uani 1 1 d . . . . .
H19 H 0.19265 0.688664 0.658136 0.094 Uiso 1 1 calc R U . . .
C20 C 0.1776(7) 0.7554(10) 0.7194(5) 0.061(4) Uani 1 1 d . . . . .
H20 H 0.221416 0.78977 0.716051 0.073 Uiso 1 1 calc R U . . .
C21 C 0.1291(7) 0.7614(9) 0.7572(5) 0.055(3) Uani 1 1 d . . . . .
H21 H 0.142618 0.799594 0.781041 0.066 Uiso 1 1 calc R U . . .
C22 C 0.0626(8) 0.7173(7) 0.7640(5) 0.049(3) Uani 1 1 d . . . . .
C23 C -0.1406(8) 0.7524(8) 0.8936(5) 0.058(3) Uani 1 1 d . . . . .
H23 H -0.160428 0.78792 0.869529 0.07 Uiso 1 1 calc R U . . .
C24 C -0.1782(9) 0.7467(8) 0.9369(5) 0.059(3) Uani 1 1 d . . . . .
H24 H -0.222354 0.779754 0.942453 0.07 Uiso 1 1 calc R U . . .
C25 C -0.1532(11) 0.6941(12) 0.9723(6) 0.086(5) Uani 1 1 d . . . . .
H25 H -0.179392 0.689207 1.001933 0.103 Uiso 1 1 calc R U . . .
C26 C -0.0890(10) 0.6497(10) 0.9621(6) 0.073(4) Uani 1 1 d . . . . .
H26 H -0.070265 0.612234 0.985221 0.088 Uiso 1 1 calc R U . . .
C27 C -0.0496(8) 0.6571(8) 0.9192(5) 0.054(3) Uani 1 1 d . . . . .
C28 C 0.0179(8) 0.6153(7) 0.9036(5) 0.052(3) Uani 1 1 d . . . . .
C29 C 0.1152(7) 0.5800(7) 0.8589(4) 0.045(3) Uani 1 1 d . . . . .
C30 C 0.1703(7) 0.5691(7) 0.8240(4) 0.048(3) Uani 1 1 d . . . . .
H30 H 0.170693 0.602589 0.796646 0.057 Uiso 1 1 calc R U . . .
C31 C 0.2242(7) 0.5098(8) 0.8289(5) 0.056(3) Uani 1 1 d . . . . .
H31 H 0.263013 0.50275 0.805293 0.067 Uiso 1 1 calc R U . . .
C32 C 0.2225(9) 0.4584(9) 0.8694(6) 0.071(4) Uani 1 1 d . . . . .
H32 H 0.259783 0.416916 0.871965 0.086 Uiso 1 1 calc R U . . .
C33 C 0.1674(8) 0.4678(8) 0.9051(6) 0.066(4) Uani 1 1 d . . . . .
H33 H 0.166591 0.434178 0.932319 0.079 Uiso 1 1 calc R U . . .
C34 C 0.1152(8) 0.5270(8) 0.8990(5) 0.054(3) Uani 1 1 d . . . . .
C35 C 0.3803(8) 0.8202(8) 0.7923(5) 0.058(3) Uani 1 1 d . . . . .
C36 C 0.3872(9) 0.8788(10) 0.7587(6) 0.074(4) Uani 1 1 d . . . . .
H36 H 0.353505 0.922949 0.75527 0.089 Uiso 1 1 calc R U . . .
C37 C 0.4508(8) 0.8622(8) 0.7310(5) 0.059(3) Uani 1 1 d . . . . .
C38 C 0.3214(8) 0.8094(9) 0.8295(5) 0.066(4) Uani 1 1 d . . . . .
H38A H 0.287013 0.855175 0.830694 0.099 Uiso 1 1 calc R U . . .
H38B H 0.349742 0.801716 0.861308 0.099 Uiso 1 1 calc R U . . .
H38C H 0.288245 0.763918 0.821392 0.099 Uiso 1 1 calc R U . . .
C39 C 0.4841(10) 0.9154(10) 0.6908(6) 0.081(5) Uani 1 1 d . . . . .
H39A H 0.468657 0.894112 0.658608 0.122 Uiso 1 1 calc R U . . .
H39B H 0.542851 0.917914 0.694937 0.122 Uiso 1 1 calc R U . . .
H39C H 0.461573 0.967395 0.693555 0.122 Uiso 1 1 calc R U . . .
C40 C 0.5489(7) 0.7475(7) 0.7353(4) 0.047(3) Uani 1 1 d . . . . .
C41 C 0.5905(7) 0.7613(8) 0.6945(5) 0.054(3) Uani 1 1 d . . . . .
H41 H 0.577463 0.80453 0.67439 0.065 Uiso 1 1 calc R U . . .
C42 C 0.6517(9) 0.7115(9) 0.6831(5) 0.064(4) Uani 1 1 d . . . . .
H42 H 0.680799 0.71959 0.65479 0.076 Uiso 1 1 calc R U . . .
C43 C 0.6698(8) 0.6485(8) 0.7143(5) 0.056(3) Uani 1 1 d . . . . .
H43 H 0.712766 0.614793 0.707491 0.068 Uiso 1 1 calc R U . . .
C44 C 0.6251(7) 0.6348(7) 0.7555(4) 0.047(3) Uani 1 1 d . . . . .
H44 H 0.637214 0.591591 0.775801 0.057 Uiso 1 1 calc R U . . .
C45 C 0.5623(7) 0.6858(8) 0.7663(4) 0.050(3) Uani 1 1 d . . . . .
C46 C 0.5976(7) 0.5530(7) 0.8795(4) 0.047(3) Uani 1 1 d . . . . .
C47 C 0.5978(9) 0.4718(8) 0.8816(5) 0.063(3) Uani 1 1 d . . . . .
H47 H 0.63339 0.440419 0.901146 0.076 Uiso 1 1 calc R U . . .
C48 C 0.5362(10) 0.4463(7) 0.8496(6) 0.064(4) Uani 1 1 d . . . . .
C49 C 0.6514(8) 0.6104(9) 0.9059(5) 0.066(4) Uani 1 1 d . . . . .
H49A H 0.620384 0.639587 0.92899 0.1 Uiso 1 1 calc R U . . .
H49B H 0.67348 0.646068 0.882454 0.1 Uiso 1 1 calc R U . . .
H49C H 0.695496 0.583136 0.923637 0.1 Uiso 1 1 calc R U . . .
C50 C 0.5131(10) 0.3675(9) 0.8447(5) 0.075(4) Uani 1 1 d . . . . .
H50A H 0.528467 0.347989 0.813084 0.112 Uiso 1 1 calc R U . . .
H50B H 0.454711 0.363117 0.846738 0.112 Uiso 1 1 calc R U . . .
H50C H 0.54016 0.337115 0.870752 0.112 Uiso 1 1 calc R U . . .
C51 C 0.4403(6) 0.5221(7) 0.7911(4) 0.041(2) Uani 1 1 d . . . . .
C52 C 0.4029(7) 0.4607(8) 0.7642(5) 0.058(3) Uani 1 1 d . . . . .
H52 H 0.416967 0.408323 0.770616 0.069 Uiso 1 1 calc R U . . .
C53 C 0.3457(7) 0.4799(8) 0.7286(5) 0.058(3) Uani 1 1 d . . . . .
H53 H 0.320197 0.440061 0.709695 0.069 Uiso 1 1 calc R U . . .
C54 C 0.3245(8) 0.5551(8) 0.7196(5) 0.056(3) Uani 1 1 d . . . . .
H54 H 0.283618 0.566522 0.695262 0.068 Uiso 1 1 calc R U . . .
C55 C 0.3619(7) 0.6144(7) 0.7455(5) 0.048(3) Uani 1 1 d . . . . .
H55 H 0.346777 0.666394 0.738636 0.058 Uiso 1 1 calc R U . . .
C56 C 0.4223(8) 0.5987(7) 0.7820(5) 0.054(3) Uani 1 1 d . . . . .
C57 C 0.3545(7) 0.6294(8) 0.8938(5) 0.052(3) Uani 1 1 d . . . . .
H57 H 0.337326 0.594176 0.868854 0.062 Uiso 1 1 calc R U . . .
C58 C 0.3143(8) 0.6313(9) 0.9344(5) 0.061(3) Uani 1 1 d . . . . .
H58 H 0.269877 0.597887 0.938238 0.074 Uiso 1 1 calc R U . . .
C59 C 0.3386(9) 0.6827(9) 0.9707(5) 0.064(4) Uani 1 1 d . . . . .
H59 H 0.309492 0.686666 0.999272 0.077 Uiso 1 1 calc R U . . .
C60 C 0.4063(9) 0.7288(10) 0.9650(5) 0.066(4) Uani 1 1 d . . . . .
H60 H 0.425378 0.76302 0.989988 0.079 Uiso 1 1 calc R U . . .
C61 C 0.4439(7) 0.7231(8) 0.9228(5) 0.050(3) Uani 1 1 d . . . . .
C62 C 0.5138(6) 0.7694(7) 0.9117(4) 0.047(3) Uani 1 1 d . . . . .
C63 C 0.6117(7) 0.8102(7) 0.8703(4) 0.045(3) Uani 1 1 d . . . . .
C64 C 0.6675(6) 0.8245(7) 0.8350(5) 0.047(3) Uani 1 1 d . . . . .
H64 H 0.668739 0.795355 0.805836 0.056 Uiso 1 1 calc R U . . .
C65 C 0.7230(7) 0.8871(8) 0.8466(5) 0.054(3) Uani 1 1 d . . . . .
H65 H 0.762173 0.899388 0.823947 0.065 Uiso 1 1 calc R U . . .
C66 C 0.7217(8) 0.9301(8) 0.8891(5) 0.060(3) Uani 1 1 d . . . . .
H66 H 0.757946 0.972135 0.894186 0.072 Uiso 1 1 calc R U . . .
C67 C 0.6680(8) 0.9123(10) 0.9242(6) 0.072(4) Uani 1 1 d . . . . .
H67 H 0.668819 0.939364 0.954208 0.087 Uiso 1 1 calc R U . . .
C68 C 0.6128(7) 0.8531(8) 0.9138(5) 0.053(3) Uani 1 1 d . . . . .
F1 F 0.2646(10) 1.0283(13) 0.9436(8) 0.200(8) Uani 1 1 d . . . . .
F2 F 0.3813(11) 1.0559(9) 0.9165(6) 0.156(6) Uani 1 1 d . . . . .
F3 F 0.3790(11) 0.9896(10) 0.9786(5) 0.161(6) Uani 1 1 d . . . . .
F4 F 0.2977(9) 0.9026(9) 0.9406(6) 0.151(5) Uani 1 1 d . . . . .
F5 F 0.2991(12) 0.9808(11) 0.8750(5) 0.181(7) Uani 1 1 d . . . . .
F6 F 0.4136(7) 0.9380(9) 0.9084(5) 0.135(5) Uani 1 1 d . . . . .
F7 F 0.8531(8) 0.3530(8) 0.9908(4) 0.118(4) Uani 1 1 d . . . . .
F8 F 0.9366(6) 0.4519(8) 0.9693(3) 0.107(4) Uani 1 1 d . . . . .
F9 F 0.9036(11) 0.3491(12) 0.9168(6) 0.185(8) Uani 1 1 d . . . . .
F10 F 0.8583(13) 0.4697(11) 0.9066(6) 0.203(9) Uani 1 1 d . . . . .
F11 F 0.7765(10) 0.3712(13) 0.9264(7) 0.199(9) Uani 1 1 d . . . . .
F12 F 0.8085(13) 0.4669(15) 0.9736(13) 0.284(15) Uani 1 1 d . . . . .
Ir1 Ir -0.01026(3) 0.71669(3) 0.82029(2) 0.04429(18) Uani 1 1 d . . . . .
Ir2 Ir 0.49033(2) 0.67633(3) 0.82218(2) 0.04313(18) Uani 1 1 d . . . . .
N1 N 0.0355(7) 0.8169(6) 0.8497(4) 0.060(3) Uani 1 1 d . . . . .
N2 N 0.0001(5) 0.8787(6) 0.8357(4) 0.044(2) Uani 1 1 d . . . . .
N3 N -0.0568(6) 0.6274(6) 0.7800(4) 0.049(2) Uani 1 1 d . . . . .
N4 N -0.0204(6) 0.6103(7) 0.7386(4) 0.060(3) Uani 1 1 d . . . . .
N5 N -0.0791(6) 0.7105(6) 0.8852(4) 0.044(2) Uani 1 1 d . . . . .
N6 N 0.0530(6) 0.6312(6) 0.8635(3) 0.045(2) Uani 1 1 d . . . . .
N7 N 0.0544(7) 0.5533(6) 0.9273(4) 0.059(3) Uani 1 1 d . . . . .
H7A H 0.021651 0.518602 0.936635 0.071 Uiso 1 1 d R U . . .
N8 N 0.4428(6) 0.7712(7) 0.7883(4) 0.054(3) Uani 1 1 d . . . . .
N9 N 0.4845(6) 0.7954(6) 0.7481(3) 0.049(2) Uani 1 1 d . . . . .
N10 N 0.5400(6) 0.5774(6) 0.8476(4) 0.048(2) Uani 1 1 d . . . . .
N11 N 0.5002(6) 0.4977(9) 0.8289(3) 0.067(4) Uani 1 1 d . . . . .
N12 N 0.4198(6) 0.6763(7) 0.8863(4) 0.051(3) Uani 1 1 d . . . . .
N13 N 0.5511(6) 0.7568(6) 0.8708(3) 0.048(2) Uani 1 1 d . . . . .
N14 N 0.5507(6) 0.8251(7) 0.9392(4) 0.055(3) Uani 1 1 d . . . . .
H14 H 0.537316 0.840457 0.96807 0.066 Uiso 1 1 calc R U . . .
P1 P 0.3403(3) 0.9821(3) 0.92755(19) 0.0857(13) Uani 1 1 d . . . . .
P2 P 0.8597(3) 0.4095(3) 0.94659(18) 0.0821(12) 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 C2 1.367(18) . ?
C1 N1 1.395(17) . ?
C1 C4 1.468(18) . ?
C2 C3 1.372(18) . ?
C2 H2 0.95 . ?
C3 N2 1.407(16) . ?
C3 C5 1.61(2) . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 N2 1.394(15) . ?
C6 C7 1.402(17) . ?
C6 C11 1.421(19) . ?
C7 C8 1.368(18) . ?
C7 H7 0.95 . ?
C8 C9 1.38(2) . ?
C8 H8 0.95 . ?
C9 C10 1.433(18) . ?
C9 H9 0.95 . ?
C10 C11 1.400(17) . ?
C10 H10 0.95 . ?
C11 Ir1 2.003(14) . ?
C12 N3 1.325(15) . ?
C12 C13 1.424(19) . ?
C12 C15 1.470(19) . ?
C13 C14 1.36(2) . ?
C13 H13 0.95 . ?
C14 N4 1.356(17) . ?
C14 C16 1.55(2) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C18 1.338(19) . ?
C17 C22 1.434(18) . ?
C17 N4 1.449(17) . ?
C18 C19 1.37(2) . ?
C18 H18 0.95 . ?
C19 C20 1.42(2) . ?
C19 H19 0.95 . ?
C20 C21 1.354(18) . ?
C20 H20 0.95 . ?
C21 C22 1.367(18) . ?
C21 H21 0.95 . ?
C22 Ir1 2.019(13) . ?
C23 N5 1.285(16) . ?
C23 C24 1.381(19) . ?
C23 H23 0.95 . ?
C24 C25 1.38(2) . ?
C24 H24 0.95 . ?
C25 C26 1.36(2) . ?
C25 H25 0.95 . ?
C26 C27 1.39(2) . ?
C26 H26 0.95 . ?
C27 N5 1.386(16) . ?
C27 C28 1.423(18) . ?
C28 N6 1.305(15) . ?
C28 N7 1.380(16) . ?
C29 N6 1.376(15) . ?
C29 C30 1.378(16) . ?
C29 C34 1.435(17) . ?
C30 C31 1.365(17) . ?
C30 H30 0.95 . ?
C31 C32 1.43(2) . ?
C31 H31 0.95 . ?
C32 C33 1.39(2) . ?
C32 H32 0.95 . ?
C33 C34 1.349(19) . ?
C33 H33 0.95 . ?
C34 N7 1.387(16) . ?
C35 N8 1.352(17) . ?
C35 C36 1.38(2) . ?
C35 C38 1.468(19) . ?
C36 C37 1.37(2) . ?
C36 H36 0.95 . ?
C37 N9 1.357(16) . ?
C37 C39 1.56(2) . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 C41 1.373(17) . ?
C40 C45 1.377(18) . ?
C40 N9 1.415(15) . ?
C41 C42 1.38(2) . ?
C41 H41 0.95 . ?
C42 C43 1.41(2) . ?
C42 H42 0.95 . ?
C43 C44 1.409(18) . ?
C43 H43 0.95 . ?
C44 C45 1.414(17) . ?
C44 H44 0.95 . ?
C45 Ir2 2.008(12) . ?
C46 N10 1.333(14) . ?
C46 C47 1.405(18) . ?
C46 C49 1.500(18) . ?
C47 C48 1.39(2) . ?
C47 H47 0.95 . ?
C48 N11 1.200(17) . ?
C48 C50 1.421(19) . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C51 C56 1.380(17) . ?
C51 C52 1.420(18) . ?
C51 N11 1.463(12) . ?
C52 C53 1.369(18) . ?
C52 H52 0.95 . ?
C53 C54 1.367(19) . ?
C53 H53 0.95 . ?
C54 C55 1.379(18) . ?
C54 H54 0.95 . ?
C55 C56 1.409(18) . ?
C55 H55 0.95 . ?
C56 Ir2 2.043(13) . ?
C57 C58 1.333(18) . ?
C57 N12 1.382(15) . ?
C57 H57 0.95 . ?
C58 C59 1.38(2) . ?
C58 H58 0.95 . ?
C59 C60 1.40(2) . ?
C59 H59 0.95 . ?
C60 C61 1.353(18) . ?
C60 H60 0.95 . ?
C61 N12 1.335(16) . ?
C61 C62 1.459(16) . ?
C62 N13 1.335(15) . ?
C62 N14 1.351(15) . ?
C63 N13 1.368(15) . ?
C63 C64 1.403(17) . ?
C63 C68 1.407(18) . ?
C64 C65 1.449(17) . ?
C64 H64 0.95 . ?
C65 C66 1.389(18) . ?
C65 H65 0.95 . ?
C66 C67 1.387(19) . ?
C66 H66 0.95 . ?
C67 C68 1.396(18) . ?
C67 H67 0.95 . ?
C68 N14 1.368(16) . ?
F1 P1 1.577(17) . ?
F2 P1 1.488(16) . ?
F3 P1 1.521(14) . ?
F4 P1 1.597(15) . ?
F5 P1 1.567(14) . ?
F6 P1 1.556(14) . ?
F7 P2 1.570(12) . ?
F8 P2 1.576(11) . ?
F9 P2 1.537(15) . ?
F10 P2 1.516(13) . ?
F11 P2 1.606(15) . ?
F12 P2 1.53(2) . ?
Ir1 N3 2.031(11) . ?
Ir1 N1 2.043(11) . ?
Ir1 N6 2.139(10) . ?
Ir1 N5 2.179(10) . ?
Ir2 N10 2.011(11) . ?
Ir2 N8 2.028(11) . ?
Ir2 N13 2.146(10) . ?
Ir2 N12 2.174(10) . ?
N1 N2 1.270(15) . ?
N3 N4 1.353(15) . ?
N7 H7A 0.8602 . ?
N8 N9 1.403(14) . ?
N10 N11 1.603(18) . ?
N14 H14 0.88 . ?

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 N1 105.8(11) . . ?
C2 C1 C4 129.8(12) . . ?
N1 C1 C4 124.4(11) . . ?
C1 C2 C3 109.9(11) . . ?
C1 C2 H2 125.1 . . ?
C3 C2 H2 125.1 . . ?
C2 C3 N2 103.7(11) . . ?
C2 C3 C5 133.9(12) . . ?
N2 C3 C5 121.7(11) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C7 126.8(13) . . ?
N2 C6 C11 113.6(11) . . ?
C7 C6 C11 119.6(12) . . ?
C8 C7 C6 121.1(13) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 120.8(12) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C10 119.7(12) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 119.8(13) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C6 118.9(12) . . ?
C10 C11 Ir1 127.4(10) . . ?
C6 C11 Ir1 113.7(9) . . ?
N3 C12 C13 108.5(12) . . ?
N3 C12 C15 124.3(12) . . ?
C13 C12 C15 127.3(12) . . ?
C14 C13 C12 106.4(13) . . ?
C14 C13 H13 126.8 . . ?
C12 C13 H13 126.8 . . ?
N4 C14 C13 107.0(14) . . ?
N4 C14 C16 118.9(15) . . ?
C13 C14 C16 133.2(14) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 122.4(14) . . ?
C18 C17 N4 125.3(13) . . ?
C22 C17 N4 112.2(11) . . ?
C17 C18 C19 120.7(16) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C20 119.4(14) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 117.2(14) . . ?
C21 C20 H20 121.4 . . ?
C19 C20 H20 121.4 . . ?
C20 C21 C22 125.8(14) . . ?
C20 C21 H21 117.1 . . ?
C22 C21 H21 117.1 . . ?
C21 C22 C17 114.3(12) . . ?
C21 C22 Ir1 129.4(10) . . ?
C17 C22 Ir1 115.8(9) . . ?
N5 C23 C24 121.2(13) . . ?
N5 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C25 121.5(14) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 115.9(14) . . ?
C26 C25 H25 122 . . ?
C24 C25 H25 122 . . ?
C25 C26 C27 122.6(15) . . ?
C25 C26 H26 118.7 . . ?
C27 C26 H26 118.7 . . ?
N5 C27 C26 118.0(12) . . ?
N5 C27 C28 113.0(11) . . ?
C26 C27 C28 129.0(13) . . ?
N6 C28 N7 110.9(11) . . ?
N6 C28 C27 123.1(11) . . ?
N7 C28 C27 125.9(12) . . ?
N6 C29 C30 133.3(11) . . ?
N6 C29 C34 107.9(10) . . ?
C30 C29 C34 118.6(11) . . ?
C31 C30 C29 119.5(12) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 120.3(13) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 121.4(14) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C34 C33 C32 116.5(14) . . ?
C34 C33 H33 121.7 . . ?
C32 C33 H33 121.7 . . ?
C33 C34 N7 131.7(13) . . ?
C33 C34 C29 123.6(12) . . ?
N7 C34 C29 104.7(11) . . ?
N8 C35 C36 108.2(13) . . ?
N8 C35 C38 121.6(12) . . ?
C36 C35 C38 130.2(13) . . ?
C37 C36 C35 108.4(13) . . ?
C37 C36 H36 125.8 . . ?
C35 C36 H36 125.8 . . ?
N9 C37 C36 107.6(13) . . ?
N9 C37 C39 126.2(12) . . ?
C36 C37 C39 125.8(13) . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C45 124.7(12) . . ?
C41 C40 N9 121.7(11) . . ?
C45 C40 N9 113.6(10) . . ?
C40 C41 C42 119.4(13) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C41 C42 C43 118.5(13) . . ?
C41 C42 H42 120.8 . . ?
C43 C42 H42 120.8 . . ?
C44 C43 C42 121.0(12) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C43 C44 C45 119.7(12) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C40 C45 C44 116.8(11) . . ?
C40 C45 Ir2 117.0(9) . . ?
C44 C45 Ir2 126.2(10) . . ?
N10 C46 C47 110.1(12) . . ?
N10 C46 C49 119.9(11) . . ?
C47 C46 C49 130.0(12) . . ?
C48 C47 C46 107.0(12) . . ?
C48 C47 H47 126.5 . . ?
C46 C47 H47 126.5 . . ?
N11 C48 C47 113.5(13) . . ?
N11 C48 C50 122.7(17) . . ?
C47 C48 C50 123.6(14) . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C56 C51 C52 122.7(11) . . ?
C56 C51 N11 122.6(12) . . ?
C52 C51 N11 114.7(11) . . ?
C53 C52 C51 117.4(12) . . ?
C53 C52 H52 121.3 . . ?
C51 C52 H52 121.3 . . ?
C54 C53 C52 121.6(13) . . ?
C54 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C53 C54 C55 120.7(12) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
C54 C55 C56 120.6(12) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C51 C56 C55 117.1(11) . . ?
C51 C56 Ir2 115.1(10) . . ?
C55 C56 Ir2 127.8(10) . . ?
C58 C57 N12 123.0(13) . . ?
C58 C57 H57 118.5 . . ?
N12 C57 H57 118.5 . . ?
C57 C58 C59 118.8(13) . . ?
C57 C58 H58 120.6 . . ?
C59 C58 H58 120.6 . . ?
C58 C59 C60 119.5(13) . . ?
C58 C59 H59 120.3 . . ?
C60 C59 H59 120.3 . . ?
C61 C60 C59 118.0(14) . . ?
C61 C60 H60 121 . . ?
C59 C60 H60 121 . . ?
N12 C61 C60 123.7(12) . . ?
N12 C61 C62 112.7(10) . . ?
C60 C61 C62 123.5(13) . . ?
N13 C62 N14 111.7(11) . . ?
N13 C62 C61 120.1(11) . . ?
N14 C62 C61 128.2(11) . . ?
N13 C63 C64 129.9(11) . . ?
N13 C63 C68 108.9(11) . . ?
C64 C63 C68 121.2(11) . . ?
C63 C64 C65 114.7(11) . . ?
C63 C64 H64 122.6 . . ?
C65 C64 H64 122.6 . . ?
C66 C65 C64 123.1(12) . . ?
C66 C65 H65 118.4 . . ?
C64 C65 H65 118.4 . . ?
C67 C66 C65 120.6(12) . . ?
C67 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
C66 C67 C68 117.6(13) . . ?
C66 C67 H67 121.2 . . ?
C68 C67 H67 121.2 . . ?
N14 C68 C67 131.6(13) . . ?
N14 C68 C63 105.8(11) . . ?
C67 C68 C63 122.6(12) . . ?
C11 Ir1 C22 89.5(5) . . ?
C11 Ir1 N3 93.7(5) . . ?
C22 Ir1 N3 79.2(4) . . ?
C11 Ir1 N1 78.7(5) . . ?
C22 Ir1 N1 94.2(5) . . ?
N3 Ir1 N1 170.0(5) . . ?
C11 Ir1 N6 172.8(4) . . ?
C22 Ir1 N6 97.6(4) . . ?
N3 Ir1 N6 86.5(4) . . ?
N1 Ir1 N6 101.8(5) . . ?
C11 Ir1 N5 96.0(4) . . ?
C22 Ir1 N5 174.3(4) . . ?
N3 Ir1 N5 102.0(4) . . ?
N1 Ir1 N5 85.4(4) . . ?
N6 Ir1 N5 77.0(4) . . ?
C45 Ir2 N10 94.9(5) . . ?
C45 Ir2 N8 79.4(5) . . ?
N10 Ir2 N8 173.0(4) . . ?
C45 Ir2 C56 88.6(5) . . ?
N10 Ir2 C56 80.4(5) . . ?
N8 Ir2 C56 95.3(5) . . ?
C45 Ir2 N13 98.3(4) . . ?
N10 Ir2 N13 99.5(4) . . ?
N8 Ir2 N13 85.4(4) . . ?
C56 Ir2 N13 173.1(4) . . ?
C45 Ir2 N12 173.8(5) . . ?
N10 Ir2 N12 86.9(4) . . ?
N8 Ir2 N12 99.2(4) . . ?
C56 Ir2 N12 97.6(4) . . ?
N13 Ir2 N12 75.6(4) . . ?
N2 N1 C1 109.0(11) . . ?
N2 N1 Ir1 116.0(9) . . ?
C1 N1 Ir1 134.9(10) . . ?
N1 N2 C6 117.9(11) . . ?
N1 N2 C3 111.5(10) . . ?
C6 N2 C3 130.6(10) . . ?
C12 N3 N4 107.4(11) . . ?
C12 N3 Ir1 135.6(9) . . ?
N4 N3 Ir1 116.8(8) . . ?
N3 N4 C14 110.7(12) . . ?
N3 N4 C17 115.7(11) . . ?
C14 N4 C17 133.6(13) . . ?
C23 N5 C27 120.7(11) . . ?
C23 N5 Ir1 125.4(9) . . ?
C27 N5 Ir1 113.8(8) . . ?
C28 N6 C29 108.5(10) . . ?
C28 N6 Ir1 112.7(8) . . ?
C29 N6 Ir1 138.1(8) . . ?
C28 N7 C34 107.8(11) . . ?
C28 N7 H7A 114.5 . . ?
C34 N7 H7A 115.6 . . ?
C35 N8 N9 107.1(11) . . ?
C35 N8 Ir2 138.9(10) . . ?
N9 N8 Ir2 114.0(8) . . ?
C37 N9 N8 108.4(11) . . ?
C37 N9 C40 135.8(11) . . ?
N8 N9 C40 115.8(10) . . ?
C46 N10 N11 102.0(9) . . ?
C46 N10 Ir2 140.1(9) . . ?
N11 N10 Ir2 117.8(6) . . ?
C48 N11 C51 148.8(16) . . ?
C48 N11 N10 107.3(11) . . ?
C51 N11 N10 103.5(10) . . ?
C61 N12 C57 116.8(10) . . ?
C61 N12 Ir2 117.2(8) . . ?
C57 N12 Ir2 125.9(8) . . ?
C62 N13 C63 105.9(10) . . ?
C62 N13 Ir2 114.0(8) . . ?
C63 N13 Ir2 139.1(8) . . ?
C62 N14 C68 107.5(10) . . ?
C62 N14 H14 126.3 . . ?
C68 N14 H14 126.3 . . ?
F2 P1 F3 86.6(10) . . ?
F2 P1 F6 88.5(9) . . ?
F3 P1 F6 93.1(9) . . ?
F2 P1 F5 90.3(10) . . ?
F3 P1 F5 175.9(11) . . ?
F6 P1 F5 89.6(9) . . ?
F2 P1 F1 90.3(11) . . ?
F3 P1 F1 90.1(10) . . ?
F6 P1 F1 176.5(11) . . ?
F5 P1 F1 87.2(11) . . ?
F2 P1 F4 178.6(11) . . ?
F3 P1 F4 92.1(9) . . ?
F6 P1 F4 91.2(8) . . ?
F5 P1 F4 91.0(10) . . ?
F1 P1 F4 90.2(10) . . ?
F10 P2 F12 85.4(15) . . ?
F10 P2 F9 93.9(12) . . ?
F12 P2 F9 174.5(13) . . ?
F10 P2 F7 173.1(12) . . ?
F12 P2 F7 87.9(14) . . ?
F9 P2 F7 92.6(10) . . ?
F10 P2 F8 87.0(8) . . ?
F12 P2 F8 88.1(11) . . ?
F9 P2 F8 97.4(9) . . ?
F7 P2 F8 94.1(6) . . ?
F10 P2 F11 93.1(10) . . ?
F12 P2 F11 86.7(13) . . ?
F9 P2 F11 87.9(12) . . ?
F7 P2 F11 85.2(8) . . ?
F8 P2 F11 174.7(11) . . ?

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
N1 C1 C2 C3 1.1(15) . . . . ?
C4 C1 C2 C3 -179.0(13) . . . . ?
C1 C2 C3 N2 -2.2(14) . . . . ?
C1 C2 C3 C5 -172.2(14) . . . . ?
N2 C6 C7 C8 -179.6(12) . . . . ?
C11 C6 C7 C8 2.6(19) . . . . ?
C6 C7 C8 C9 0(2) . . . . ?
C7 C8 C9 C10 -2(2) . . . . ?
C8 C9 C10 C11 2(2) . . . . ?
C9 C10 C11 C6 0(2) . . . . ?
C9 C10 C11 Ir1 -176.9(10) . . . . ?
N2 C6 C11 C10 179.2(11) . . . . ?
C7 C6 C11 C10 -2.7(19) . . . . ?
N2 C6 C11 Ir1 -3.1(14) . . . . ?
C7 C6 C11 Ir1 175.1(9) . . . . ?
N3 C12 C13 C14 -2.5(17) . . . . ?
C15 C12 C13 C14 177.9(14) . . . . ?
C12 C13 C14 N4 1.2(17) . . . . ?
C12 C13 C14 C16 169.4(18) . . . . ?
C22 C17 C18 C19 2(2) . . . . ?
N4 C17 C18 C19 179.4(14) . . . . ?
C17 C18 C19 C20 0(2) . . . . ?
C18 C19 C20 C21 1(2) . . . . ?
C19 C20 C21 C22 -3(2) . . . . ?
C20 C21 C22 C17 4.7(19) . . . . ?
C20 C21 C22 Ir1 176.2(11) . . . . ?
C18 C17 C22 C21 -3.8(19) . . . . ?
N4 C17 C22 C21 178.2(11) . . . . ?
C18 C17 C22 Ir1 -176.5(11) . . . . ?
N4 C17 C22 Ir1 5.5(14) . . . . ?
N5 C23 C24 C25 -2(2) . . . . ?
C23 C24 C25 C26 1(3) . . . . ?
C24 C25 C26 C27 1(3) . . . . ?
C25 C26 C27 N5 -2(3) . . . . ?
C25 C26 C27 C28 179.9(17) . . . . ?
N5 C27 C28 N6 6.4(19) . . . . ?
C26 C27 C28 N6 -175.3(15) . . . . ?
N5 C27 C28 N7 -172.7(12) . . . . ?
C26 C27 C28 N7 6(3) . . . . ?
N6 C29 C30 C31 -177.4(12) . . . . ?
C34 C29 C30 C31 -1.6(17) . . . . ?
C29 C30 C31 C32 1.4(19) . . . . ?
C30 C31 C32 C33 -1(2) . . . . ?
C31 C32 C33 C34 1(2) . . . . ?
C32 C33 C34 N7 -178.9(15) . . . . ?
C32 C33 C34 C29 -1(2) . . . . ?
N6 C29 C34 C33 178.3(13) . . . . ?
C30 C29 C34 C33 2(2) . . . . ?
N6 C29 C34 N7 -3.5(14) . . . . ?
C30 C29 C34 N7 179.7(11) . . . . ?
N8 C35 C36 C37 4.9(18) . . . . ?
C38 C35 C36 C37 -178.5(15) . . . . ?
C35 C36 C37 N9 -1.7(18) . . . . ?
C35 C36 C37 C39 -175.6(14) . . . . ?
C45 C40 C41 C42 -1(2) . . . . ?
N9 C40 C41 C42 -178.4(12) . . . . ?
C40 C41 C42 C43 -1(2) . . . . ?
C41 C42 C43 C44 2(2) . . . . ?
C42 C43 C44 C45 -1.4(19) . . . . ?
C41 C40 C45 C44 1.8(19) . . . . ?
N9 C40 C45 C44 179.3(10) . . . . ?
C41 C40 C45 Ir2 -177.7(10) . . . . ?
N9 C40 C45 Ir2 -0.3(14) . . . . ?
C43 C44 C45 C40 -0.5(18) . . . . ?
C43 C44 C45 Ir2 179.0(9) . . . . ?
N10 C46 C47 C48 -0.8(16) . . . . ?
C49 C46 C47 C48 -179.3(13) . . . . ?
C46 C47 C48 N11 0.5(17) . . . . ?
C46 C47 C48 C50 -174.4(14) . . . . ?
C56 C51 C52 C53 -1.3(19) . . . . ?
N11 C51 C52 C53 179.4(11) . . . . ?
C51 C52 C53 C54 -1(2) . . . . ?
C52 C53 C54 C55 2(2) . . . . ?
C53 C54 C55 C56 0(2) . . . . ?
C52 C51 C56 C55 2.4(18) . . . . ?
N11 C51 C56 C55 -178.3(10) . . . . ?
C52 C51 C56 Ir2 -175.6(9) . . . . ?
N11 C51 C56 Ir2 3.7(15) . . . . ?
C54 C55 C56 C51 -1.5(18) . . . . ?
C54 C55 C56 Ir2 176.2(10) . . . . ?
N12 C57 C58 C59 0(2) . . . . ?
C57 C58 C59 C60 -3(2) . . . . ?
C58 C59 C60 C61 3(2) . . . . ?
C59 C60 C61 N12 0(2) . . . . ?
C59 C60 C61 C62 178.3(13) . . . . ?
N12 C61 C62 N13 -6.4(17) . . . . ?
C60 C61 C62 N13 175.3(13) . . . . ?
N12 C61 C62 N14 176.2(12) . . . . ?
C60 C61 C62 N14 -2(2) . . . . ?
N13 C63 C64 C65 179.1(12) . . . . ?
C68 C63 C64 C65 -1.7(17) . . . . ?
C63 C64 C65 C66 0.0(18) . . . . ?
C64 C65 C66 C67 3(2) . . . . ?
C65 C66 C67 C68 -4(2) . . . . ?
C66 C67 C68 N14 -176.2(14) . . . . ?
C66 C67 C68 C63 2(2) . . . . ?
N13 C63 C68 N14 -1.3(14) . . . . ?
C64 C63 C68 N14 179.3(11) . . . . ?
N13 C63 C68 C67 -179.9(13) . . . . ?
C64 C63 C68 C67 1(2) . . . . ?
C2 C1 N1 N2 0.7(14) . . . . ?
C4 C1 N1 N2 -179.3(12) . . . . ?
C2 C1 N1 Ir1 -175.8(9) . . . . ?
C4 C1 N1 Ir1 4(2) . . . . ?
C1 N1 N2 C6 177.5(10) . . . . ?
Ir1 N1 N2 C6 -5.3(13) . . . . ?
C1 N1 N2 C3 -2.2(13) . . . . ?
Ir1 N1 N2 C3 175.1(7) . . . . ?
C7 C6 N2 N1 -172.4(12) . . . . ?
C11 C6 N2 N1 5.5(16) . . . . ?
C7 C6 N2 C3 7(2) . . . . ?
C11 C6 N2 C3 -174.9(11) . . . . ?
C2 C3 N2 N1 2.7(13) . . . . ?
C5 C3 N2 N1 174.3(11) . . . . ?
C2 C3 N2 C6 -176.8(12) . . . . ?
C5 C3 N2 C6 -5.3(19) . . . . ?
C13 C12 N3 N4 2.8(15) . . . . ?
C15 C12 N3 N4 -177.6(12) . . . . ?
C13 C12 N3 Ir1 177.6(10) . . . . ?
C15 C12 N3 Ir1 -3(2) . . . . ?
C12 N3 N4 C14 -2.2(14) . . . . ?
Ir1 N3 N4 C14 -178.0(9) . . . . ?
C12 N3 N4 C17 177.7(11) . . . . ?
Ir1 N3 N4 C17 1.8(13) . . . . ?
C13 C14 N4 N3 0.6(16) . . . . ?
C16 C14 N4 N3 -169.6(14) . . . . ?
C13 C14 N4 C17 -179.2(14) . . . . ?
C16 C14 N4 C17 11(2) . . . . ?
C18 C17 N4 N3 177.4(13) . . . . ?
C22 C17 N4 N3 -4.7(15) . . . . ?
C18 C17 N4 C14 -3(2) . . . . ?
C22 C17 N4 C14 175.1(14) . . . . ?
C24 C23 N5 C27 1(2) . . . . ?
C24 C23 N5 Ir1 -177.0(10) . . . . ?
C26 C27 N5 C23 1(2) . . . . ?
C28 C27 N5 C23 179.3(12) . . . . ?
C26 C27 N5 Ir1 179.2(12) . . . . ?
C28 C27 N5 Ir1 -2.4(14) . . . . ?
N7 C28 N6 C29 -0.2(14) . . . . ?
C27 C28 N6 C29 -179.4(12) . . . . ?
N7 C28 N6 Ir1 172.3(8) . . . . ?
C27 C28 N6 Ir1 -7.0(16) . . . . ?
C30 C29 N6 C28 178.5(13) . . . . ?
C34 C29 N6 C28 2.3(14) . . . . ?
C30 C29 N6 Ir1 9(2) . . . . ?
C34 C29 N6 Ir1 -167.2(9) . . . . ?
N6 C28 N7 C34 -2.1(15) . . . . ?
C27 C28 N7 C34 177.1(13) . . . . ?
C33 C34 N7 C28 -178.7(16) . . . . ?
C29 C34 N7 C28 3.3(14) . . . . ?
C36 C35 N8 N9 -6.0(16) . . . . ?
C38 C35 N8 N9 177.0(12) . . . . ?
C36 C35 N8 Ir2 174.6(12) . . . . ?
C38 C35 N8 Ir2 -2(2) . . . . ?
C36 C37 N9 N8 -2.0(15) . . . . ?
C39 C37 N9 N8 171.9(13) . . . . ?
C36 C37 N9 C40 178.2(14) . . . . ?
C39 C37 N9 C40 -8(2) . . . . ?
C35 N8 N9 C37 5.0(14) . . . . ?
Ir2 N8 N9 C37 -175.4(8) . . . . ?
C35 N8 N9 C40 -175.2(10) . . . . ?
Ir2 N8 N9 C40 4.4(12) . . . . ?
C41 C40 N9 C37 -5(2) . . . . ?
C45 C40 N9 C37 177.0(13) . . . . ?
C41 C40 N9 N8 174.8(11) . . . . ?
C45 C40 N9 N8 -2.7(15) . . . . ?
C47 C46 N10 N11 0.8(13) . . . . ?
C49 C46 N10 N11 179.4(11) . . . . ?
C47 C46 N10 Ir2 176.4(10) . . . . ?
C49 C46 N10 Ir2 -5(2) . . . . ?
C47 C48 N11 C51 171.6(17) . . . . ?
C50 C48 N11 C51 -13(3) . . . . ?
C47 C48 N11 N10 0.0(15) . . . . ?
C50 C48 N11 N10 174.9(13) . . . . ?
C56 C51 N11 C48 -178.5(19) . . . . ?
C52 C51 N11 C48 1(3) . . . . ?
C56 C51 N11 N10 -6.8(14) . . . . ?
C52 C51 N11 N10 172.6(9) . . . . ?
C46 N10 N11 C48 -0.5(12) . . . . ?
Ir2 N10 N11 C48 -177.3(9) . . . . ?
C46 N10 N11 C51 -176.0(9) . . . . ?
Ir2 N10 N11 C51 7.2(10) . . . . ?
C60 C61 N12 C57 -2(2) . . . . ?
C62 C61 N12 C57 179.2(11) . . . . ?
C60 C61 N12 Ir2 -179.5(12) . . . . ?
C62 C61 N12 Ir2 2.1(14) . . . . ?
C58 C57 N12 C61 2(2) . . . . ?
C58 C57 N12 Ir2 178.9(11) . . . . ?
N14 C62 N13 C63 -3.9(14) . . . . ?
C61 C62 N13 C63 178.2(11) . . . . ?
N14 C62 N13 Ir2 -174.9(8) . . . . ?
C61 C62 N13 Ir2 7.3(15) . . . . ?
C64 C63 N13 C62 -177.5(12) . . . . ?
C68 C63 N13 C62 3.1(14) . . . . ?
C64 C63 N13 Ir2 -10(2) . . . . ?
C68 C63 N13 Ir2 170.5(10) . . . . ?
N13 C62 N14 C68 3.2(15) . . . . ?
C61 C62 N14 C68 -179.2(13) . . . . ?
C67 C68 N14 C62 177.4(15) . . . . ?
C63 C68 N14 C62 -1.1(14) . . . . ?
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.353 -0.731 0.000 992.3 213.2 '8 C2H6O'
2 -0.144 -0.996 0.500 992.3 213.2 '8 C2H6O'

_smtbx_masks_special_details     
;
A solvent mask was calculated and 426 electrons were 
found in a volume of 1984Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[C2H6O] per Asymmetric Unit 
which account for 416 electrons 
per unit cell.
;

# start Validation Reply Form
_vrf_PLAT971_b2_2021             
;
PROBLEM: Check Calcd Resid. Dens. 1.40Ang From N8 3.75 eA-3
RESPONSE: The residual electron density is high and located near N atoms 
as well as heavier Ir atoms, suggesting Fourier truncation as a possible cause.
;
# end Validation Reply Form
# 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_b3_2020
_database_code_depnum_ccdc_archive 'CCDC 2234076'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Kazimierczuk'
;Gdansk University of Technology, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2023-01-03 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date             2020-09-09
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
_chemical_name_systematic        
;
[di(μ₂-chlorido)-tetrakis(3,5-dimethyl-1-phenyl-1H-pyrazole-κ²N,C)\
diiridium(III)]
;

_chemical_formula_moiety         'C44 H44 Cl2 Ir2 N8'
_chemical_formula_sum            'C44 H44 Cl2 Ir2 N8'
_chemical_formula_weight         1140.17
_chemical_absolute_configuration unk

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.3618(16)
_cell_length_b                   17.088(2)
_cell_length_c                   17.841(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.087(10)
_cell_angle_gamma                90
_cell_volume                     4022.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    21078
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      67.67

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2208
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -2 -2 0.0430
1 2 2 0.0100
-3 2 1 0.0450
2 -2 -1 0.0520
-2 2 1 0.0430
2 0 1 0.0300
-1 -2 3 0.0320
1 2 -3 0.0350

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

_exptl_absorpt_coefficient_mu    14.185
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
        Numerical  absorption  correction was  performed
        after the  optimization of  the  crystal-shape
        description due to Herrendorf?s method
        [Herrendorf, 1994]
        Herrendorf,  W. (1994).HABITUS, a program for the
        optimization  of  the  crystal description for
 the numerical absorption correction by means of
        suitable, psi scanned reflections;dissertation
        1994,Karlsruhe;extension 1998,Gießen
;
_exptl_absorpt_correction_T_min  0.3751
_exptl_absorpt_correction_T_max  0.5455

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

_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.021
_diffrn_reflns_number            12530
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.233
_diffrn_reflns_theta_max         67.436
_diffrn_reflns_theta_full        67.436
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_reflns_Friedel_coverage         0
_reflns_number_total             3524
_reflns_number_gt                3266
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0495P)²+79.8750P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3524
_refine_ls_number_parameters     258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.1097
_refine_ls_wR_factor_gt          0.1035
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.018
_refine_diff_density_min         -1.582
_refine_diff_density_rms         0.222

#----------------------------------------------------------------------------#
#                   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'
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'
N N 0.0311 0.018 '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 0.2860(5) 0.5816(4) 0.3242(4) 0.0256(15) Uani 1 1 d . . . . .
C2 C 0.2802(5) 0.5526(4) 0.3971(5) 0.0267(16) Uani 1 1 d . . . . .
H2 H 0.322092 0.574835 0.439713 0.032 Uiso 1 1 calc R U . . .
C3 C 0.2158(6) 0.4930(5) 0.4081(5) 0.0376(19) Uani 1 1 d . . . . .
H3 H 0.212394 0.475495 0.458118 0.045 Uiso 1 1 calc R U . . .
C4 C 0.1558(6) 0.4583(5) 0.3475(5) 0.039(2) Uani 1 1 d . . . . .
H4 H 0.113645 0.415413 0.35577 0.046 Uiso 1 1 calc R U . . .
C5 C 0.1566(6) 0.4856(4) 0.2736(5) 0.0329(18) Uani 1 1 d . . . . .
H5 H 0.114569 0.462526 0.23148 0.04 Uiso 1 1 calc R U . . .
C6 C 0.2201(6) 0.5471(4) 0.2640(4) 0.0262(15) Uani 1 1 d . . . . .
C7 C 0.2595(6) 0.6842(5) 0.1260(4) 0.0294(17) Uani 1 1 d . . . . .
C8 C 0.1838(6) 0.6423(5) 0.0825(4) 0.0309(17) Uani 1 1 d . . . . .
H8 H 0.153965 0.654553 0.031941 0.037 Uiso 1 1 calc R U . . .
C9 C 0.1587(6) 0.5807(5) 0.1235(5) 0.0296(17) Uani 1 1 d . . . . .
C10 C 0.3075(6) 0.7599(5) 0.1079(5) 0.0335(18) Uani 1 1 d . . . . .
H10A H 0.322462 0.791638 0.154054 0.05 Uiso 1 1 calc R U . . .
H10B H 0.260807 0.788525 0.069574 0.05 Uiso 1 1 calc R U . . .
H10C H 0.370502 0.749003 0.08821 0.05 Uiso 1 1 calc R U . . .
C11 C 0.0772(7) 0.5211(6) 0.1023(5) 0.045(2) Uani 1 1 d . . . . .
H11A H 0.106919 0.468555 0.107279 0.068 Uiso 1 1 calc R U . . .
H11B H 0.044993 0.52964 0.049698 0.068 Uiso 1 1 calc R U . . .
H11C H 0.026424 0.526065 0.136076 0.068 Uiso 1 1 calc R U . . .
C12 C 0.2971(5) 0.7521(5) 0.3274(4) 0.0270(16) Uani 1 1 d . . . . .
C13 C 0.2136(6) 0.7913(4) 0.2853(5) 0.0294(17) Uani 1 1 d . . . . .
H13 H 0.186039 0.772961 0.236036 0.035 Uiso 1 1 calc R U . . .
C14 C 0.1716(7) 0.8556(5) 0.3145(6) 0.041(2) Uani 1 1 d . . . . .
H14 H 0.11745 0.882367 0.284126 0.049 Uiso 1 1 calc R U . . .
C15 C 0.2060(7) 0.8823(5) 0.3870(5) 0.039(2) Uani 1 1 d . . . . .
H15 H 0.175249 0.926352 0.406516 0.047 Uiso 1 1 calc R U . . .
C16 C 0.2857(6) 0.8440(5) 0.4309(5) 0.0343(19) Uani 1 1 d . . . . .
H16 H 0.309329 0.861265 0.481221 0.041 Uiso 1 1 calc R U . . .
C17 C 0.3310(5) 0.7809(5) 0.4018(4) 0.0273(16) Uani 1 1 d . . . . .
C18 C 0.5132(5) 0.6357(5) 0.4540(4) 0.0248(15) Uani 1 1 d . . . . .
C19 C 0.5203(6) 0.6712(5) 0.5249(5) 0.0337(19) Uani 1 1 d . . . . .
H19 H 0.562291 0.654947 0.570224 0.04 Uiso 1 1 calc R U . . .
C20 C 0.4558(6) 0.7339(5) 0.5172(4) 0.0301(17) Uani 1 1 d . . . . .
C21 C 0.5618(6) 0.5616(5) 0.4351(4) 0.0323(17) Uani 1 1 d . . . . .
H21A H 0.510109 0.526387 0.408426 0.048 Uiso 1 1 calc R U . . .
H21B H 0.594844 0.53649 0.481895 0.048 Uiso 1 1 calc R U . . .
H21C H 0.612418 0.572995 0.4024 0.048 Uiso 1 1 calc R U . . .
C22 C 0.4330(7) 0.7901(6) 0.5776(5) 0.046(2) Uani 1 1 d . . . . .
H22A H 0.449774 0.843497 0.563773 0.069 Uiso 1 1 calc R U . . .
H22B H 0.473583 0.776146 0.626377 0.069 Uiso 1 1 calc R U . . .
H22C H 0.360836 0.787168 0.581701 0.069 Uiso 1 1 calc R U . . .
Cl1 Cl 0.5 0.56690(14) 0.25 0.0229(5) Uani 1 2 d S T P . .
Cl2 Cl 0.5 0.76058(14) 0.25 0.0242(5) Uani 1 2 d S T P . .
Ir1 Ir 0.37824(2) 0.66430(2) 0.29424(2) 0.01957(13) Uani 1 1 d . . . . .
N1 N 0.2856(5) 0.6479(4) 0.1934(3) 0.0243(13) Uani 1 1 d . . . . .
N2 N 0.2211(5) 0.5838(3) 0.1917(4) 0.0259(13) Uani 1 1 d . . . . .
N3 N 0.4493(5) 0.6767(3) 0.4036(3) 0.0239(13) Uani 1 1 d . . . . .
N4 N 0.4132(4) 0.7376(4) 0.4432(3) 0.0258(13) 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 C2 1.405(10) . ?
C1 C6 1.407(11) . ?
C1 Ir1 2.002(8) . ?
C2 C3 1.366(11) . ?
C2 H2 0.95 . ?
C3 C4 1.375(13) . ?
C3 H3 0.95 . ?
C4 C5 1.399(12) . ?
C4 H4 0.95 . ?
C5 C6 1.378(11) . ?
C5 H5 0.95 . ?
C6 N2 1.435(10) . ?
C7 N1 1.349(10) . ?
C7 C8 1.374(12) . ?
C7 C10 1.502(12) . ?
C8 C9 1.354(12) . ?
C8 H8 0.95 . ?
C9 N2 1.364(10) . ?
C9 C11 1.495(11) . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 C13 1.412(11) . ?
C12 C17 1.421(11) . ?
C12 Ir1 1.995(8) . ?
C13 C14 1.374(12) . ?
C13 H13 0.95 . ?
C14 C15 1.379(14) . ?
C14 H14 0.95 . ?
C15 C16 1.383(13) . ?
C15 H15 0.95 . ?
C16 C17 1.378(11) . ?
C16 H16 0.95 . ?
C17 N4 1.430(10) . ?
C18 N3 1.336(10) . ?
C18 C19 1.393(11) . ?
C18 C21 1.486(11) . ?
C19 C20 1.368(12) . ?
C19 H19 0.95 . ?
C20 N4 1.354(10) . ?
C20 C22 1.510(12) . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
Cl1 Ir1 2.5387(15) . ?
Cl1 Ir1 2.5388(15) 2_655 ?
Cl2 Ir1 2.5263(16) . ?
Cl2 Ir1 2.5263(16) 2_655 ?
Ir1 N1 2.036(6) . ?
Ir1 N3 2.042(6) . ?
N1 N2 1.391(8) . ?
N3 N4 1.386(8) . ?

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 C6 116.0(7) . . ?
C2 C1 Ir1 128.5(6) . . ?
C6 C1 Ir1 115.5(5) . . ?
C3 C2 C1 121.6(8) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 120.7(8) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 120.4(8) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 117.9(8) . . ?
C6 C5 H5 121 . . ?
C4 C5 H5 121 . . ?
C5 C6 C1 123.2(7) . . ?
C5 C6 N2 122.6(7) . . ?
C1 C6 N2 114.1(6) . . ?
N1 C7 C8 109.1(7) . . ?
N1 C7 C10 121.9(7) . . ?
C8 C7 C10 128.9(7) . . ?
C9 C8 C7 108.8(7) . . ?
C9 C8 H8 125.6 . . ?
C7 C8 H8 125.6 . . ?
C8 C9 N2 106.5(7) . . ?
C8 C9 C11 128.7(8) . . ?
N2 C9 C11 124.7(8) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 116.2(7) . . ?
C13 C12 Ir1 128.3(6) . . ?
C17 C12 Ir1 115.4(5) . . ?
C14 C13 C12 120.9(8) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 121.7(8) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C16 119.2(8) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C15 120.1(8) . . ?
C17 C16 H16 120 . . ?
C15 C16 H16 120 . . ?
C16 C17 C12 122.0(8) . . ?
C16 C17 N4 123.9(7) . . ?
C12 C17 N4 114.1(7) . . ?
N3 C18 C19 109.1(7) . . ?
N3 C18 C21 123.3(7) . . ?
C19 C18 C21 127.5(7) . . ?
C20 C19 C18 107.4(7) . . ?
C20 C19 H19 126.3 . . ?
C18 C19 H19 126.3 . . ?
N4 C20 C19 107.2(7) . . ?
N4 C20 C22 124.4(8) . . ?
C19 C20 C22 128.4(8) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Ir1 Cl1 Ir1 98.08(8) . 2_655 ?
Ir1 Cl2 Ir1 98.73(8) . 2_655 ?
C12 Ir1 C1 93.8(3) . . ?
C12 Ir1 N1 94.7(3) . . ?
C1 Ir1 N1 79.9(3) . . ?
C12 Ir1 N3 80.3(3) . . ?
C1 Ir1 N3 91.8(3) . . ?
N1 Ir1 N3 170.0(2) . . ?
C12 Ir1 Cl2 90.6(2) . . ?
C1 Ir1 Cl2 175.5(2) . . ?
N1 Ir1 Cl2 98.35(17) . . ?
N3 Ir1 Cl2 90.35(17) . . ?
C12 Ir1 Cl1 172.0(2) . . ?
C1 Ir1 Cl1 94.1(2) . . ?
N1 Ir1 Cl1 88.00(17) . . ?
N3 Ir1 Cl1 98.11(17) . . ?
Cl2 Ir1 Cl1 81.60(6) . . ?
C7 N1 N2 105.7(6) . . ?
C7 N1 Ir1 139.5(6) . . ?
N2 N1 Ir1 114.5(5) . . ?
C9 N2 N1 109.7(6) . . ?
C9 N2 C6 133.9(6) . . ?
N1 N2 C6 114.8(6) . . ?
C18 N3 N4 106.7(6) . . ?
C18 N3 Ir1 137.7(5) . . ?
N4 N3 Ir1 114.7(4) . . ?
C20 N4 N3 109.6(6) . . ?
C20 N4 C17 134.3(6) . . ?
N3 N4 C17 115.2(6) . . ?

# 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_b6c_2020
_database_code_depnum_ccdc_archive 'CCDC 2234077'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Kazimierczuk'
;Gdansk University of Technology, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2024-07-18 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date             2024-07-18
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic


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

_chemical_name_systematic        
'[Ir(biim)(dmfp)₂]PF₆ \\cdot H₂O -[(2,2?-biimidazole-κ²N,N?)-bis(3,5-dimethyl-1-phenyl-1H-pyrazole-κ²N,C)iridium(III)] hexafluorophosphate monohydrate'
_chemical_formula_moiety         'C28 H27 Ir N8, F6 P, H2 O'
_chemical_formula_sum            'C28 H29 F6 Ir N8 O P'
_chemical_formula_weight         830.76
_chemical_absolute_configuration unk

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P n'
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_Int_Tables_number      7
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   12.1393(10)
_cell_length_b                   10.3689(10)
_cell_length_c                   12.5880(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.228(7)
_cell_angle_gamma                90
_cell_volume                     1571.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    25370
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      29.64

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

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             814

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 3 -2 0.0510
0 -3 2 0.0310
-1 0 0 0.0630
1 -1 1 0.0730
-4 1 -1 0.0630
2 -1 -2 0.0500
0 1 2 0.0640

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

_exptl_absorpt_coefficient_mu    4.37
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
        Numerical  absorption  correction was  performed
        after the  optimization of  the  crystal-shape
        description due to Herrendorf?s method
        [Herrendorf, 1994]
        Herrendorf,  W. (1994).HABITUS, a program for the
        optimization  of  the  crystal description for
 the numerical absorption correction by means of
        suitable, psi scanned reflections;dissertation
        1994,Karlsruhe;extension 1998,Gießen
;
_exptl_absorpt_correction_T_min  0.5936
_exptl_absorpt_correction_T_max  0.7013


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_number            12977
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.197
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.889
_diffrn_reflns_point_group_measured_fraction_max 0.874
_reflns_Friedel_fraction_full    0.781
_reflns_Friedel_fraction_max     0.755
_reflns_Friedel_coverage         0.758
_reflns_number_total             7412
_reflns_number_gt                7160
_reflns_threshold_expression     'I > 2σ(I)'

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


_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0637P)²+0.7759P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7412
_refine_ls_number_parameters     493
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0832
_refine_ls_wR_factor_gt          0.0824
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.173(10)
_refine_diff_density_max         1.938
_refine_diff_density_min         -1.695
_refine_diff_density_rms         0.121

#----------------------------------------------------------------------------#
#                   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'
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'
O O 0.0106 0.006 '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'

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 0.6596(7) 0.2887(8) 0.6503(6) 0.0390(15) Uani 1 1 d . . . . .
C2 C 0.5904(8) 0.2185(9) 0.7109(7) 0.0460(19) Uani 1 1 d . . . . .
H2 H 0.61268 0.150193 0.759066 0.055 Uiso 1 1 calc R U . . .
C3 C 0.4854(7) 0.2664(8) 0.6878(6) 0.0434(17) Uani 1 1 d . . . . .
C4 C 0.7823(7) 0.2792(8) 0.6524(7) 0.0447(16) Uani 1 1 d . . . . .
H4A H 0.817 0.359601 0.680448 0.067 Uiso 1 1 calc R U . . .
H4B H 0.800235 0.264502 0.579576 0.067 Uiso 1 1 calc R U . . .
H4C H 0.81041 0.207148 0.698436 0.067 Uiso 1 1 calc R U . . .
C5 C 0.3820(9) 0.2287(11) 0.7324(9) 0.061(2) Uani 1 1 d . . . . .
H5A H 0.363396 0.294831 0.782845 0.091 Uiso 1 1 calc R U . . .
H5B H 0.393565 0.145906 0.769739 0.091 Uiso 1 1 calc R U . . .
H5C H 0.320926 0.22046 0.673967 0.091 Uiso 1 1 calc R U . . .
C6 C 0.4188(8) 0.4585(8) 0.5669(8) 0.0371(15) Uani 1 1 d . . . . .
C7 C 0.3054(14) 0.4562(15) 0.5795(14) 0.053(4) Uani 1 1 d . . . . .
H7 H 0.275286 0.387062 0.616131 0.064 Uiso 1 1 calc R U . . .
C8 C 0.2374(8) 0.5579(12) 0.5370(10) 0.056(2) Uani 1 1 d . . . . .
H8 H 0.161581 0.561864 0.548267 0.067 Uiso 1 1 calc R U . . .
C9 C 0.2839(7) 0.6543(9) 0.4772(7) 0.0489(18) Uani 1 1 d . . . . .
H9 H 0.23861 0.722727 0.446436 0.059 Uiso 1 1 calc R U . . .
C10 C 0.3958(6) 0.6497(8) 0.4629(6) 0.0398(14) Uani 1 1 d . . . . .
H10 H 0.424937 0.714716 0.421142 0.048 Uiso 1 1 calc R U . . .
C11 C 0.4659(6) 0.5532(8) 0.5078(6) 0.0300(12) Uani 1 1 d . . . . .
C12 C 0.6097(6) 0.7352(8) 0.3123(5) 0.0383(14) Uani 1 1 d . . . . .
C13 C 0.6187(14) 0.8686(11) 0.3126(7) 0.077(4) Uani 1 1 d . . . . .
C14 C 0.621(3) 0.917(2) 0.413(2) 0.032(6) Uani 0.36(7) 1 d . . P A 1
C16 C 0.628(4) 1.046(2) 0.461(3) 0.048(10) Uani 0.36(7) 1 d . . P A 1
H16A H 0.703992 1.063359 0.493287 0.073 Uiso 0.36(7) 1 calc R U P A 1
H16B H 0.577625 1.05165 0.516088 0.073 Uiso 0.36(7) 1 calc R U P A 1
H16C H 0.605739 1.110631 0.405138 0.073 Uiso 0.36(7) 1 calc R U P A 1
C14A C 0.676(3) 0.9016(16) 0.4135(15) 0.059(8) Uani 0.64(7) 1 d . . P A 2
C16A C 0.711(5) 1.031(2) 0.450(3) 0.11(2) Uani 0.64(7) 1 d . . P A 2
H16D H 0.7067 1.089406 0.388005 0.166 Uiso 0.64(7) 1 calc R U P A 2
H16E H 0.787479 1.028039 0.485184 0.166 Uiso 0.64(7) 1 calc R U P A 2
H16F H 0.661988 1.062977 0.500303 0.166 Uiso 0.64(7) 1 calc R U P A 2
C15 C 0.5698(7) 0.6483(8) 0.2220(6) 0.0369(15) Uani 1 1 d . . . . .
H15A H 0.502409 0.603796 0.237473 0.055 Uiso 1 1 calc R U . . .
H15B H 0.627424 0.584576 0.212548 0.055 Uiso 1 1 calc R U . . .
H15C H 0.55326 0.699035 0.156228 0.055 Uiso 1 1 calc R U . . .
C17 C 0.6920(10) 0.7722(8) 0.5862(6) 0.056(2) Uani 1 1 d . . . . .
C18 C 0.7334(14) 0.8656(9) 0.6616(8) 0.085(5) Uani 1 1 d . . . . .
H18 H 0.752048 0.94935 0.638974 0.102 Uiso 1 1 calc R U . . .
C19 C 0.7467(13) 0.8344(11) 0.7689(8) 0.077(4) Uani 1 1 d . . . . .
H19 H 0.774376 0.896901 0.820678 0.093 Uiso 1 1 calc R U . . .
C20 C 0.7196(9) 0.7113(10) 0.8012(6) 0.055(2) Uani 1 1 d . . . . .
H20 H 0.724411 0.691341 0.875282 0.065 Uiso 1 1 calc R U . . .
C21 C 0.6853(7) 0.6175(8) 0.7250(6) 0.0402(16) Uani 1 1 d . . . . .
H21 H 0.671817 0.53227 0.747917 0.048 Uiso 1 1 calc R U . . .
C22 C 0.6706(7) 0.6454(7) 0.6167(5) 0.0376(15) Uani 1 1 d . . . . .
C23 C 0.5104(8) 0.3328(8) 0.3014(7) 0.0475(18) Uani 1 1 d . . . . .
H23 H 0.434266 0.343652 0.309803 0.057 Uiso 1 1 calc R U . . .
C24 C 0.5508(12) 0.2551(9) 0.2284(7) 0.066(3) Uani 1 1 d . . . . .
H24 H 0.507983 0.203894 0.175835 0.079 Uiso 1 1 calc R U . . .
C25 C 0.6897(7) 0.3498(7) 0.3254(5) 0.0402(15) Uani 1 1 d . . . . .
C26 C 0.7945(8) 0.4012(12) 0.3744(7) 0.046(2) Uani 1 1 d . . . . .
C27 C 0.968(2) 0.468(3) 0.4181(17) 0.098(11) Uani 1 1 d . . . . .
H27 H 1.045114 0.483648 0.417486 0.117 Uiso 1 1 calc R U . . .
C28 C 0.9004(10) 0.5193(14) 0.4847(10) 0.070(4) Uani 1 1 d . . . . .
H28 H 0.924821 0.573804 0.543667 0.084 Uiso 1 1 calc R U . . .
Ir1 Ir 0.62666(3) 0.52454(2) 0.49282(3) 0.02790(7) Uani 1 1 d . . . . .
N1 N 0.6002(5) 0.3748(6) 0.5917(5) 0.0314(10) Uani 1 1 d . . . . .
N2 N 0.4928(6) 0.3636(6) 0.6145(5) 0.0321(14) Uani 1 1 d . . . . .
N3 N 0.6387(5) 0.6924(6) 0.4109(4) 0.0338(11) Uani 1 1 d . . . . .
N4 N 0.6673(9) 0.7961(7) 0.4745(5) 0.065(3) Uani 1 1 d . . . . .
N5 N 0.5980(6) 0.3931(6) 0.3610(4) 0.0332(11) Uani 1 1 d . . . . .
N6 N 0.6646(9) 0.2638(9) 0.2440(6) 0.059(2) Uani 1 1 d . . . . .
H6 H 0.71172 0.222206 0.208762 0.071 Uiso 1 1 calc R U . . .
N7 N 0.7914(6) 0.4824(9) 0.4560(7) 0.0383(15) Uani 1 1 d . . . . .
N8 N 0.8984(8) 0.3858(16) 0.3496(7) 0.084(4) Uani 1 1 d . . . . .
H8A H 0.91905 0.334354 0.300156 0.101 Uiso 1 1 calc R U . . .
P1 P 1.0893(7) 1.0068(5) 0.4968(4) 0.069(2) Uani 0.645(8) 1 d . . P B 1
F1 F 1.136(2) 1.1510(10) 0.5084(11) 0.095(4) Uani 0.645(8) 1 d . . P B 1
F2 F 1.033(3) 0.868(2) 0.4830(19) 0.104(10) Uani 0.645(8) 1 d . . P B 1
F3 F 1.1654(15) 0.9615(8) 0.6026(9) 0.068(4) Uani 0.645(8) 1 d . . P B 1
F4 F 1.182(2) 0.9660(10) 0.4292(12) 0.100(7) Uani 0.645(8) 1 d . . P B 1
F5 F 1.0284(19) 1.037(2) 0.3684(18) 0.084(4) Uani 0.645(8) 1 d . . P B 1
F6 F 0.9926(16) 1.0481(18) 0.5697(15) 0.078(4) Uani 0.645(8) 1 d . . P B 1
P1A P 0.9971(6) 1.0239(4) 0.4800(4) 0.0323(15) Uani 0.355(8) 1 d . . P B 2
F1A F 1.113(4) 1.097(2) 0.510(2) 0.095(4) Uani 0.355(8) 1 d . . P B 2
F2A F 1.058(3) 0.884(4) 0.488(3) 0.076(13) Uani 0.355(8) 1 d . . P B 2
F3A F 0.884(2) 0.943(3) 0.4550(16) 0.082(7) Uani 0.355(8) 1 d . . P B 2
F4A F 0.931(3) 1.155(2) 0.4631(17) 0.105(11) Uani 0.355(8) 1 d . . P B 2
F5A F 0.993(4) 1.046(5) 0.391(4) 0.084(4) Uani 0.355(8) 1 d . . P B 2
F6A F 0.974(3) 1.020(3) 0.603(2) 0.069(8) Uani 0.355(8) 1 d . . P B 2
O1 O 0.9077(14) 0.2065(11) 0.2033(7) 0.051(3) Uani 0.66(3) 1 d G . P C 1
H1A H 0.847232 0.171322 0.171646 0.077 Uiso 0.66(3) 1 d G U P C 1
H1B H 0.949341 0.141489 0.226492 0.077 Uiso 0.66(3) 1 d G U P C 1
O2 O 0.9747(14) 0.1836(16) 0.1959(13) 0.040(6) Uani 0.34(3) 1 d G . P C 2
H2A H 0.989705 0.101679 0.193416 0.061 Uiso 0.34(3) 1 d G U P C 2
H2B H 1.031272 0.22143 0.173294 0.061 Uiso 0.34(3) 1 d G 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 N1 1.314(10) . ?
C1 C2 1.405(11) . ?
C1 C4 1.490(12) . ?
C2 C3 1.364(14) . ?
C2 H2 0.95 . ?
C3 N2 1.377(10) . ?
C3 C5 1.491(12) . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 C11 1.396(11) . ?
C6 C7 1.406(19) . ?
C6 N2 1.414(11) . ?
C7 C8 1.40(2) . ?
C7 H7 0.95 . ?
C8 C9 1.411(15) . ?
C8 H8 0.95 . ?
C9 C10 1.393(10) . ?
C9 H9 0.95 . ?
C10 C11 1.388(11) . ?
C10 H10 0.95 . ?
C11 Ir1 2.007(7) . ?
C12 N3 1.324(8) . ?
C12 C13 1.387(13) . ?
C12 C15 1.484(10) . ?
C13 C14 1.36(3) . ?
C13 C14A 1.410(19) . ?
C14 C16 1.47(4) . ?
C14 N4 1.54(3) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C14A N4 1.348(16) . ?
C14A C16A 1.47(3) . ?
C16A H16D 0.98 . ?
C16A H16E 0.98 . ?
C16A H16F 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C17 C22 1.403(10) . ?
C17 C18 1.404(11) . ?
C17 N4 1.422(10) . ?
C18 C19 1.378(14) . ?
C18 H18 0.95 . ?
C19 C20 1.392(15) . ?
C19 H19 0.95 . ?
C20 C21 1.393(12) . ?
C20 H20 0.95 . ?
C21 C22 1.383(10) . ?
C21 H21 0.95 . ?
C22 Ir1 2.019(6) . ?
C23 C24 1.361(14) . ?
C23 N5 1.372(10) . ?
C23 H23 0.95 . ?
C24 N6 1.373(17) . ?
C24 H24 0.95 . ?
C25 N5 1.330(10) . ?
C25 N6 1.363(11) . ?
C25 C26 1.444(14) . ?
C26 N7 1.332(15) . ?
C26 N8 1.347(11) . ?
C27 C28 1.35(3) . ?
C27 N8 1.41(3) . ?
C27 H27 0.95 . ?
C28 N7 1.381(14) . ?
C28 H28 0.95 . ?
Ir1 N3 2.037(5) . ?
Ir1 N1 2.041(5) . ?
Ir1 N5 2.141(5) . ?
Ir1 N7 2.153(8) . ?
N1 N2 1.375(9) . ?
N3 N4 1.359(9) . ?
N6 H6 0.88 . ?
N8 H8A 0.88 . ?
P1 F4 1.55(2) . ?
P1 F2 1.59(3) . ?
P1 F3 1.593(16) . ?
P1 F1 1.599(13) . ?
P1 F6 1.63(2) . ?
P1 F5 1.72(2) . ?
P1A F5A 1.14(4) . ?
P1A F4A 1.58(2) . ?
P1A F1A 1.60(4) . ?
P1A F3A 1.60(2) . ?
P1A F6A 1.60(3) . ?
P1A F2A 1.63(3) . ?
O1 H1A 0.8702 . ?
O1 H1B 0.8701 . ?
O2 H2A 0.8701 . ?
O2 H2B 0.87 . ?

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
N1 C1 C2 109.5(8) . . ?
N1 C1 C4 122.1(7) . . ?
C2 C1 C4 128.4(8) . . ?
C3 C2 C1 107.6(7) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
C2 C3 N2 105.7(7) . . ?
C2 C3 C5 129.3(8) . . ?
N2 C3 C5 125.0(8) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 123.0(10) . . ?
C11 C6 N2 115.8(8) . . ?
C7 C6 N2 121.3(10) . . ?
C8 C7 C6 118.8(12) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C7 C8 C9 118.7(9) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C10 C9 C8 120.5(8) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 122.0(8) . . ?
C11 C10 H10 119 . . ?
C9 C10 H10 119 . . ?
C10 C11 C6 117.0(7) . . ?
C10 C11 Ir1 128.5(6) . . ?
C6 C11 Ir1 114.5(6) . . ?
N3 C12 C13 108.7(7) . . ?
N3 C12 C15 122.5(7) . . ?
C13 C12 C15 128.7(7) . . ?
C14 C13 C12 111.2(12) . . ?
C12 C13 C14A 105.9(9) . . ?
C13 C14 C16 135(2) . . ?
C13 C14 N4 97.5(16) . . ?
C16 C14 N4 123(2) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C14A C13 104.6(12) . . ?
N4 C14A C16A 127.4(17) . . ?
C13 C14A C16A 126.4(15) . . ?
C14A C16A H16D 109.5 . . ?
C14A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C14A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C22 C17 C18 121.6(7) . . ?
C22 C17 N4 114.2(6) . . ?
C18 C17 N4 124.2(7) . . ?
C19 C18 C17 119.3(9) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 119.9(8) . . ?
C18 C19 H19 120 . . ?
C20 C19 H19 120 . . ?
C19 C20 C21 120.0(8) . . ?
C19 C20 H20 120 . . ?
C21 C20 H20 120 . . ?
C22 C21 C20 121.5(8) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C17 117.4(7) . . ?
C21 C22 Ir1 128.3(6) . . ?
C17 C22 Ir1 114.3(5) . . ?
C24 C23 N5 108.6(10) . . ?
C24 C23 H23 125.7 . . ?
N5 C23 H23 125.7 . . ?
C23 C24 N6 107.8(8) . . ?
C23 C24 H24 126.1 . . ?
N6 C24 H24 126.1 . . ?
N5 C25 N6 110.9(8) . . ?
N5 C25 C26 117.4(7) . . ?
N6 C25 C26 131.6(8) . . ?
N7 C26 N8 111.8(11) . . ?
N7 C26 C25 117.0(7) . . ?
N8 C26 C25 131.1(11) . . ?
C28 C27 N8 104.5(17) . . ?
C28 C27 H27 127.7 . . ?
N8 C27 H27 127.7 . . ?
C27 C28 N7 111.4(16) . . ?
C27 C28 H28 124.3 . . ?
N7 C28 H28 124.3 . . ?
C11 Ir1 C22 90.1(3) . . ?
C11 Ir1 N3 93.1(3) . . ?
C22 Ir1 N3 80.3(3) . . ?
C11 Ir1 N1 80.0(3) . . ?
C22 Ir1 N1 92.8(3) . . ?
N3 Ir1 N1 170.2(2) . . ?
C11 Ir1 N5 95.8(3) . . ?
C22 Ir1 N5 174.1(3) . . ?
N3 Ir1 N5 99.6(2) . . ?
N1 Ir1 N5 88.0(2) . . ?
C11 Ir1 N7 172.3(3) . . ?
C22 Ir1 N7 97.5(4) . . ?
N3 Ir1 N7 86.4(3) . . ?
N1 Ir1 N7 101.4(3) . . ?
N5 Ir1 N7 76.6(3) . . ?
C1 N1 N2 107.0(6) . . ?
C1 N1 Ir1 137.9(5) . . ?
N2 N1 Ir1 114.7(5) . . ?
N1 N2 C3 110.2(7) . . ?
N1 N2 C6 114.9(6) . . ?
C3 N2 C6 134.6(7) . . ?
C12 N3 N4 107.7(6) . . ?
C12 N3 Ir1 137.2(5) . . ?
N4 N3 Ir1 114.1(4) . . ?
C14A N4 N3 109.8(9) . . ?
C14A N4 C17 133.1(9) . . ?
N3 N4 C17 116.8(6) . . ?
N3 N4 C14 107.5(11) . . ?
C17 N4 C14 130.9(11) . . ?
C25 N5 C23 106.6(7) . . ?
C25 N5 Ir1 114.5(5) . . ?
C23 N5 Ir1 138.8(6) . . ?
C25 N6 C24 106.1(7) . . ?
C25 N6 H6 127 . . ?
C24 N6 H6 127 . . ?
C26 N7 C28 104.9(10) . . ?
C26 N7 Ir1 114.3(6) . . ?
C28 N7 Ir1 140.6(9) . . ?
C26 N8 C27 107.0(14) . . ?
C26 N8 H8A 126.5 . . ?
C27 N8 H8A 126.5 . . ?
F4 P1 F2 91.3(12) . . ?
F4 P1 F3 89.6(10) . . ?
F2 P1 F3 91.1(11) . . ?
F4 P1 F1 91.8(10) . . ?
F2 P1 F1 175.4(15) . . ?
F3 P1 F1 92.2(8) . . ?
F4 P1 F6 179.0(10) . . ?
F2 P1 F6 88.3(13) . . ?
F3 P1 F6 89.5(8) . . ?
F1 P1 F6 88.6(11) . . ?
F4 P1 F5 77.9(10) . . ?
F2 P1 F5 86.3(13) . . ?
F3 P1 F5 167.2(9) . . ?
F1 P1 F5 91.2(10) . . ?
F6 P1 F5 103.0(10) . . ?
F5A P1A F4A 75(2) . . ?
F5A P1A F1A 93(3) . . ?
F4A P1A F1A 92.5(17) . . ?
F5A P1A F3A 89(3) . . ?
F4A P1A F3A 90.8(17) . . ?
F1A P1A F3A 176.3(16) . . ?
F5A P1A F6A 164(2) . . ?
F4A P1A F6A 90.3(15) . . ?
F1A P1A F6A 92.2(14) . . ?
F3A P1A F6A 86.0(14) . . ?
F5A P1A F2A 102(3) . . ?
F4A P1A F2A 175(2) . . ?
F1A P1A F2A 91.6(19) . . ?
F3A P1A F2A 85(2) . . ?
F6A P1A F2A 92.7(19) . . ?
H1A O1 H1B 104.5 . . ?
H2A O2 H2B 104.5 . . ?

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
N1 C1 C2 C3 -0.7(10) . . . . ?
C4 C1 C2 C3 175.6(8) . . . . ?
C1 C2 C3 N2 0.0(10) . . . . ?
C1 C2 C3 C5 -178.2(9) . . . . ?
C11 C6 C7 C8 -4(2) . . . . ?
N2 C6 C7 C8 175.4(11) . . . . ?
C6 C7 C8 C9 4(2) . . . . ?
C7 C8 C9 C10 -1.5(17) . . . . ?
C8 C9 C10 C11 -1.2(13) . . . . ?
C9 C10 C11 C6 1.1(11) . . . . ?
C9 C10 C11 Ir1 177.4(6) . . . . ?
C7 C6 C11 C10 1.7(14) . . . . ?
N2 C6 C11 C10 -178.1(7) . . . . ?
C7 C6 C11 Ir1 -175.1(9) . . . . ?
N2 C6 C11 Ir1 5.1(9) . . . . ?
N3 C12 C13 C14 -18(2) . . . . ?
C15 C12 C13 C14 158.9(17) . . . . ?
N3 C12 C13 C14A 11(2) . . . . ?
C15 C12 C13 C14A -172(2) . . . . ?
C12 C13 C14 C16 -179(3) . . . . ?
C12 C13 C14 N4 26(2) . . . . ?
C12 C13 C14A N4 -17(3) . . . . ?
C12 C13 C14A C16A 176(3) . . . . ?
C22 C17 C18 C19 -4(2) . . . . ?
N4 C17 C18 C19 175.2(14) . . . . ?
C17 C18 C19 C20 0(2) . . . . ?
C18 C19 C20 C21 4(2) . . . . ?
C19 C20 C21 C22 -4.2(17) . . . . ?
C20 C21 C22 C17 0.3(14) . . . . ?
C20 C21 C22 Ir1 177.9(7) . . . . ?
C18 C17 C22 C21 3.9(18) . . . . ?
N4 C17 C22 C21 -175.6(9) . . . . ?
C18 C17 C22 Ir1 -174.0(11) . . . . ?
N4 C17 C22 Ir1 6.5(13) . . . . ?
N5 C23 C24 N6 1.6(11) . . . . ?
N5 C25 C26 N7 3.9(12) . . . . ?
N6 C25 C26 N7 -178.0(8) . . . . ?
N5 C25 C26 N8 -173.1(10) . . . . ?
N6 C25 C26 N8 5.0(17) . . . . ?
N8 C27 C28 N7 -5.0(19) . . . . ?
C2 C1 N1 N2 1.1(9) . . . . ?
C4 C1 N1 N2 -175.5(7) . . . . ?
C2 C1 N1 Ir1 173.4(6) . . . . ?
C4 C1 N1 Ir1 -3.2(12) . . . . ?
C1 N1 N2 C3 -1.1(8) . . . . ?
Ir1 N1 N2 C3 -175.4(5) . . . . ?
C1 N1 N2 C6 173.6(6) . . . . ?
Ir1 N1 N2 C6 -0.7(8) . . . . ?
C2 C3 N2 N1 0.7(9) . . . . ?
C5 C3 N2 N1 178.9(8) . . . . ?
C2 C3 N2 C6 -172.6(8) . . . . ?
C5 C3 N2 C6 5.7(15) . . . . ?
C11 C6 N2 N1 -2.8(10) . . . . ?
C7 C6 N2 N1 177.3(10) . . . . ?
C11 C6 N2 C3 170.2(8) . . . . ?
C7 C6 N2 C3 -9.7(15) . . . . ?
C13 C12 N3 N4 -0.6(12) . . . . ?
C15 C12 N3 N4 -177.9(8) . . . . ?
C13 C12 N3 Ir1 166.4(9) . . . . ?
C15 C12 N3 Ir1 -11.0(13) . . . . ?
C13 C14A N4 N3 18(3) . . . . ?
C16A C14A N4 N3 -176(3) . . . . ?
C13 C14A N4 C17 -169.4(16) . . . . ?
C16A C14A N4 C17 -3(5) . . . . ?
C12 N3 N4 C14A -11(2) . . . . ?
Ir1 N3 N4 C14A 179(2) . . . . ?
C12 N3 N4 C17 174.6(9) . . . . ?
Ir1 N3 N4 C17 4.3(12) . . . . ?
C12 N3 N4 C14 16.6(14) . . . . ?
Ir1 N3 N4 C14 -153.8(11) . . . . ?
C22 C17 N4 C14A -180(3) . . . . ?
C18 C17 N4 C14A 1(3) . . . . ?
C22 C17 N4 N3 -7.1(15) . . . . ?
C18 C17 N4 N3 173.4(13) . . . . ?
C22 C17 N4 C14 144.7(17) . . . . ?
C18 C17 N4 C14 -35(2) . . . . ?
C13 C14 N4 N3 -25.6(19) . . . . ?
C16 C14 N4 N3 174.6(19) . . . . ?
C13 C14 N4 C17 -179.4(13) . . . . ?
C16 C14 N4 C17 21(3) . . . . ?
N6 C25 N5 C23 0.3(9) . . . . ?
C26 C25 N5 C23 178.8(7) . . . . ?
N6 C25 N5 Ir1 178.0(5) . . . . ?
C26 C25 N5 Ir1 -3.5(9) . . . . ?
C24 C23 N5 C25 -1.2(9) . . . . ?
C24 C23 N5 Ir1 -178.1(6) . . . . ?
N5 C25 N6 C24 0.7(9) . . . . ?
C26 C25 N6 C24 -177.5(9) . . . . ?
C23 C24 N6 C25 -1.4(10) . . . . ?
N8 C26 N7 C28 -0.5(12) . . . . ?
C25 C26 N7 C28 -178.1(8) . . . . ?
N8 C26 N7 Ir1 175.3(7) . . . . ?
C25 C26 N7 Ir1 -2.3(10) . . . . ?
C27 C28 N7 C26 3.6(15) . . . . ?
C27 C28 N7 Ir1 -170.4(12) . . . . ?
N7 C26 N8 C27 -2.6(15) . . . . ?
C25 C26 N8 C27 174.6(13) . . . . ?
C28 C27 N8 C26 4.5(18) . . . . ?


# 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_b2c_2020
_database_code_depnum_ccdc_archive 'CCDC 2234075'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Kazimierczuk'
;Gdansk University of Technology, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2023-01-03 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date             2021-05-11
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic


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

_chemical_name_systematic        
;
[(di(2-pyridyl)ketone-κ²N,N')-bis(3,5-dimethyl-1-phenyl-1H-pyrazole-κ²N,\
C)iridium(III)] hexafluorophosphate dichloromethane hemisolvate
;
_chemical_formula_moiety         '2(C33 H30 Ir N6 O), 2(F6P), C H2 Cl2'
_chemical_formula_sum            'C67 H62 Cl2 F12 Ir2 N12 O2 P2'
_chemical_formula_weight         1812.52
_chemical_absolute_configuration unk

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

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

_cell_length_a                   10.4234(5)
_cell_length_b                   20.1866(7)
_cell_length_c                   17.6610(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.374(4)
_cell_angle_gamma                90
_cell_volume                     3583.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    98285
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      29.75

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_diffrn    1.68
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1780
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 1 0 0.0760
2 -1 0 0.0620
0 0 -1 0.0780
0 0 1 0.0870
0 1 0 0.0760
0 -1 0 0.0610
1 0 -2 0.0830
-1 0 2 0.1060
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.913
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
        Numerical  absorption  correction was  performed
        after the  optimization of  the  crystal-shape
        description due to Herrendorf?s method
        [Herrendorf, 1994]
        Herrendorf,  W. (1994).HABITUS, a program for the
        optimization  of  the  crystal description for
 the numerical absorption correction by means of
        suitable, psi scanned reflections;dissertation
        1994,Karlsruhe;extension 1998,Gießen
;
_exptl_absorpt_correction_T_min  0.5659
_exptl_absorpt_correction_T_max  0.6541
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_unetI/netI     0.014
_diffrn_reflns_number            53401
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.264
_diffrn_reflns_theta_max         29.188
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_Friedel_coverage         0
_reflns_number_total             9644
_reflns_number_gt                9049
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0421P)²+8.1903P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9644
_refine_ls_number_parameters     464
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0802
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.895
_refine_diff_density_min         -1.758
_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'
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'
O O 0.0106 0.006 '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'

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 0.3108(3) 0.81219(18) 0.45321(19) 0.0312(6) Uani 1 1 d . . . . .
H1 H 0.26279 0.808485 0.491852 0.037 Uiso 1 1 calc R U . . .
C4 C 0.4469(4) 0.82487(19) 0.3428(2) 0.0363(7) Uani 1 1 d . . . . .
H4 H 0.497593 0.828844 0.305578 0.044 Uiso 1 1 calc R U . . .
C5 C 0.4889(3) 0.78341(16) 0.4069(2) 0.0282(6) Uani 1 1 d . . . . .
C6 C 0.6164(3) 0.74643(18) 0.4130(2) 0.0319(6) Uani 1 1 d . . . . .
C7 C 0.6330(3) 0.67503(17) 0.43538(18) 0.0283(6) Uani 1 1 d . . . . .
C8 C 0.7009(3) 0.63609(19) 0.3932(2) 0.0343(7) Uani 1 1 d . . . . .
H8 H 0.733523 0.655316 0.352894 0.041 Uiso 1 1 calc R U . . .
C9 C 0.7202(4) 0.56962(19) 0.4104(2) 0.0387(8) Uani 1 1 d . . . . .
H9 H 0.763777 0.542 0.381451 0.046 Uiso 1 1 calc R U . . .
C10 C 0.6742(4) 0.54436(18) 0.4713(2) 0.0385(8) Uani 1 1 d . . . . .
H10 H 0.688018 0.499063 0.485706 0.046 Uiso 1 1 calc R U . . .
C11 C 0.6081(3) 0.58558(16) 0.5107(2) 0.0321(6) Uani 1 1 d . . . . .
H11 H 0.577643 0.567455 0.552484 0.038 Uiso 1 1 calc R U . . .
C12 C 0.7280(3) 0.80704(17) 0.6193(2) 0.0294(6) Uani 1 1 d . . . . .
C13 C 0.8406(3) 0.80747(17) 0.6832(2) 0.0310(6) Uani 1 1 d . . . . .
H13 H 0.904217 0.84211 0.696882 0.037 Uiso 1 1 calc R U . . .
C14 C 0.8426(3) 0.74869(17) 0.72297(19) 0.0294(6) Uani 1 1 d . . . . .
C15 C 0.6783(4) 0.86198(17) 0.5626(2) 0.0381(7) Uani 1 1 d . . . . .
H15A H 0.701902 0.853014 0.513433 0.057 Uiso 1 1 calc R U . . .
H15B H 0.719067 0.903799 0.585009 0.057 Uiso 1 1 calc R U . . .
H15C H 0.581393 0.865222 0.552136 0.057 Uiso 1 1 calc R U . . .
C16 C 0.9411(3) 0.7266(2) 0.7960(2) 0.0360(7) Uani 1 1 d . . . . .
H16A H 0.894674 0.715094 0.835703 0.054 Uiso 1 1 calc R U . . .
H16B H 1.004474 0.762476 0.815822 0.054 Uiso 1 1 calc R U . . .
H16C H 0.989046 0.687727 0.784528 0.054 Uiso 1 1 calc R U . . .
C17 C 0.6705(3) 0.65460(15) 0.69919(18) 0.0257(5) Uani 1 1 d . . . . .
C18 C 0.7316(3) 0.60909(18) 0.7561(2) 0.0345(7) Uani 1 1 d . . . . .
H18 H 0.821606 0.614891 0.785215 0.041 Uiso 1 1 calc R U . . .
C19 C 0.6586(4) 0.55467(19) 0.7700(2) 0.0385(7) Uani 1 1 d . . . . .
H19 H 0.698993 0.523036 0.808867 0.046 Uiso 1 1 calc R U . . .
C20 C 0.5272(3) 0.54660(16) 0.7272(2) 0.0329(7) Uani 1 1 d . . . . .
H20 H 0.477222 0.509978 0.737601 0.039 Uiso 1 1 calc R U . . .
C21 C 0.4684(3) 0.59185(15) 0.66909(18) 0.0272(6) Uani 1 1 d . . . . .
H21 H 0.378307 0.585824 0.640265 0.033 Uiso 1 1 calc R U . . .
C22 C 0.5397(3) 0.64618(15) 0.65232(17) 0.0239(5) Uani 1 1 d . . . . .
C23 C 0.2298(3) 0.63008(16) 0.46932(17) 0.0268(6) Uani 1 1 d . . . . .
C24 C 0.1041(3) 0.61874(17) 0.48011(19) 0.0300(6) Uani 1 1 d . . . . .
H24 H 0.037659 0.590363 0.449412 0.036 Uiso 1 1 calc R U . . .
C25 C 0.0936(3) 0.65617(16) 0.54337(18) 0.0269(6) Uani 1 1 d . . . . .
C26 C 0.2870(4) 0.60441(18) 0.40587(19) 0.0331(7) Uani 1 1 d . . . . .
H26A H 0.327242 0.641041 0.383862 0.05 Uiso 1 1 calc R U . . .
H26B H 0.216164 0.584269 0.364378 0.05 Uiso 1 1 calc R U . . .
H26C H 0.355075 0.571069 0.427758 0.05 Uiso 1 1 calc R U . . .
C27 C -0.0224(3) 0.66160(19) 0.5785(2) 0.0335(7) Uani 1 1 d . . . . .
H27A H 0.007725 0.653266 0.635083 0.05 Uiso 1 1 calc R U . . .
H27B H -0.090164 0.628882 0.553956 0.05 Uiso 1 1 calc R U . . .
H27C H -0.06046 0.706209 0.569248 0.05 Uiso 1 1 calc R U . . .
C28 C 0.2593(3) 0.73984(15) 0.62566(17) 0.0255(5) Uani 1 1 d . . . . .
C29 C 0.1805(3) 0.7692(2) 0.6687(2) 0.0393(8) Uani 1 1 d . . . . .
H29 H 0.092552 0.753884 0.66389 0.047 Uiso 1 1 calc R U . . .
C30 C 0.2324(4) 0.8211(2) 0.7186(2) 0.0450(9) Uani 1 1 d . . . . .
H30 H 0.179579 0.841895 0.74808 0.054 Uiso 1 1 calc R U . . .
C31 C 0.3613(4) 0.84291(19) 0.7258(2) 0.0361(7) Uani 1 1 d . . . . .
H31 H 0.396947 0.878236 0.760531 0.043 Uiso 1 1 calc R U . . .
C32 C 0.4385(3) 0.81301(17) 0.68203(19) 0.0296(6) Uani 1 1 d . . . . .
H32 H 0.526562 0.828464 0.687483 0.036 Uiso 1 1 calc R U . . .
C33 C 0.3900(3) 0.76096(14) 0.63038(16) 0.0226(5) Uani 1 1 d . . . . .
C35 C 0.2622(3) 0.85451(18) 0.3905(2) 0.0351(7) Uani 1 1 d . . . . .
H35 H 0.183151 0.879152 0.386772 0.042 Uiso 1 1 calc R U . . .
C36 C 0.3303(4) 0.86053(19) 0.3333(2) 0.0378(7) Uani 1 1 d . . . . .
H36 H 0.297971 0.888301 0.288955 0.045 Uiso 1 1 calc R U . . .
C37 C 0.9374(19) 0.4174(8) 0.9357(8) 0.100(5) Uani 0.5 1 d . . P . .
H37A H 1.006122 0.448105 0.926903 0.12 Uiso 0.5 1 calc R U P . .
H37B H 0.89428 0.395826 0.885034 0.12 Uiso 0.5 1 calc R U P . .
Cl1 Cl 1.0139(3) 0.35673(18) 1.00405(18) 0.0777(8) Uani 0.5 1 d . . P . .
Cl2 Cl 0.8187(5) 0.4625(2) 0.9673(3) 0.1148(15) Uani 0.5 1 d . . P . .
F1 F 0.9238(3) 0.56969(11) 0.30655(14) 0.0450(5) Uani 1 1 d . . . . .
F2 F 1.0463(3) 0.53398(14) 0.22770(17) 0.0603(7) Uani 1 1 d . . . . .
F3 F 1.0642(3) 0.48386(12) 0.34383(15) 0.0538(6) Uani 1 1 d . . . . .
F4 F 0.9658(2) 0.42967(12) 0.23177(15) 0.0469(6) Uani 1 1 d . . . . .
F5 F 0.8429(3) 0.46525(12) 0.31031(16) 0.0494(6) Uani 1 1 d . . . . .
F6 F 0.8248(3) 0.51517(14) 0.19450(16) 0.0617(7) Uani 1 1 d . . . . .
Ir1 Ir 0.48286(2) 0.71041(2) 0.56237(2) 0.02174(4) Uani 1 1 d . . . . .
N1 N 0.4221(3) 0.77603(13) 0.46239(15) 0.0252(5) Uani 1 1 d . . . . .
N2 N 0.5846(3) 0.65019(13) 0.49313(15) 0.0256(5) Uani 1 1 d . . . . .
N3 N 0.6637(2) 0.74927(13) 0.61806(15) 0.0248(5) Uani 1 1 d . . . . .
N4 N 0.7345(3) 0.71310(12) 0.68212(16) 0.0252(5) Uani 1 1 d . . . . .
N5 N 0.2964(2) 0.67188(13) 0.52444(14) 0.0237(5) Uani 1 1 d . . . . .
N6 N 0.2116(2) 0.68877(13) 0.56963(14) 0.0238(5) Uani 1 1 d . . . . .
O1 O 0.7055(3) 0.77423(15) 0.39269(19) 0.0456(7) Uani 1 1 d . . . . .
P1 P 0.94527(9) 0.49973(4) 0.26872(5) 0.03045(16) 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 N1 1.344(4) . ?
C1 C35 1.383(5) . ?
C1 H1 0.95 . ?
C4 C5 1.382(5) . ?
C4 C36 1.384(5) . ?
C4 H4 0.95 . ?
C5 N1 1.352(4) . ?
C5 C6 1.502(4) . ?
C6 O1 1.219(4) . ?
C6 C7 1.492(5) . ?
C7 N2 1.349(4) . ?
C7 C8 1.397(4) . ?
C8 C9 1.379(5) . ?
C8 H8 0.95 . ?
C9 C10 1.384(5) . ?
C9 H9 0.95 . ?
C10 C11 1.381(4) . ?
C10 H10 0.95 . ?
C11 N2 1.348(4) . ?
C11 H11 0.95 . ?
C12 N3 1.342(4) . ?
C12 C13 1.396(5) . ?
C12 C15 1.492(5) . ?
C13 C14 1.376(5) . ?
C13 H13 0.95 . ?
C14 N4 1.369(4) . ?
C14 C16 1.488(5) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C18 1.386(4) . ?
C17 C22 1.405(4) . ?
C17 N4 1.428(4) . ?
C18 C19 1.394(5) . ?
C18 H18 0.95 . ?
C19 C20 1.388(5) . ?
C19 H19 0.95 . ?
C20 C21 1.389(4) . ?
C20 H20 0.95 . ?
C21 C22 1.400(4) . ?
C21 H21 0.95 . ?
C22 Ir1 2.014(3) . ?
C23 N5 1.335(4) . ?
C23 C24 1.392(4) . ?
C23 C26 1.495(4) . ?
C24 C25 1.377(4) . ?
C24 H24 0.95 . ?
C25 N6 1.364(4) . ?
C25 C27 1.502(4) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 C29 1.391(4) . ?
C28 C33 1.409(4) . ?
C28 N6 1.424(4) . ?
C29 C30 1.384(5) . ?
C29 H29 0.95 . ?
C30 C31 1.388(5) . ?
C30 H30 0.95 . ?
C31 C32 1.392(4) . ?
C31 H31 0.95 . ?
C32 C33 1.395(4) . ?
C32 H32 0.95 . ?
C33 Ir1 2.009(3) . ?
C35 C36 1.385(5) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C37 Cl2 1.743(17) . ?
C37 Cl1 1.756(15) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
F1 P1 1.603(2) . ?
F2 P1 1.586(2) . ?
F3 P1 1.590(3) . ?
F4 P1 1.595(2) . ?
F5 P1 1.605(2) . ?
F6 P1 1.587(3) . ?
Ir1 N5 2.035(2) . ?
Ir1 N3 2.038(2) . ?
Ir1 N1 2.163(3) . ?
Ir1 N2 2.188(2) . ?
N3 N4 1.384(4) . ?
N5 N6 1.381(3) . ?

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
N1 C1 C35 123.6(3) . . ?
N1 C1 H1 118.2 . . ?
C35 C1 H1 118.2 . . ?
C5 C4 C36 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C36 C4 H4 120.3 . . ?
N1 C5 C4 123.2(3) . . ?
N1 C5 C6 120.5(3) . . ?
C4 C5 C6 116.3(3) . . ?
O1 C6 C7 118.6(3) . . ?
O1 C6 C5 118.6(3) . . ?
C7 C6 C5 122.5(3) . . ?
N2 C7 C8 122.5(3) . . ?
N2 C7 C6 121.2(3) . . ?
C8 C7 C6 116.3(3) . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 118.0(3) . . ?
C8 C9 H9 121 . . ?
C10 C9 H9 121 . . ?
C11 C10 C9 119.4(3) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
N2 C11 C10 123.4(3) . . ?
N2 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
N3 C12 C13 109.1(3) . . ?
N3 C12 C15 123.5(3) . . ?
C13 C12 C15 127.3(3) . . ?
C14 C13 C12 107.7(3) . . ?
C14 C13 H13 126.2 . . ?
C12 C13 H13 126.2 . . ?
N4 C14 C13 106.5(3) . . ?
N4 C14 C16 125.6(3) . . ?
C13 C14 C16 127.9(3) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 122.3(3) . . ?
C18 C17 N4 123.4(3) . . ?
C22 C17 N4 114.2(3) . . ?
C17 C18 C19 118.9(3) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.3(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 121.1(3) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C17 117.2(3) . . ?
C21 C22 Ir1 127.6(2) . . ?
C17 C22 Ir1 115.0(2) . . ?
N5 C23 C24 109.3(3) . . ?
N5 C23 C26 122.2(3) . . ?
C24 C23 C26 128.5(3) . . ?
C25 C24 C23 107.5(3) . . ?
C25 C24 H24 126.2 . . ?
C23 C24 H24 126.2 . . ?
N6 C25 C24 106.4(3) . . ?
N6 C25 C27 125.2(3) . . ?
C24 C25 C27 128.4(3) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 122.7(3) . . ?
C29 C28 N6 122.7(3) . . ?
C33 C28 N6 114.5(2) . . ?
C30 C29 C28 118.9(3) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C29 C30 C31 120.3(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C32 120.0(3) . . ?
C30 C31 H31 120 . . ?
C32 C31 H31 120 . . ?
C31 C32 C33 121.8(3) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C32 C33 C28 116.3(3) . . ?
C32 C33 Ir1 128.7(2) . . ?
C28 C33 Ir1 115.0(2) . . ?
C1 C35 C36 119.2(3) . . ?
C1 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C4 C36 C35 118.0(3) . . ?
C4 C36 H36 121 . . ?
C35 C36 H36 121 . . ?
Cl2 C37 Cl1 112.1(8) . . ?
Cl2 C37 H37A 109.2 . . ?
Cl1 C37 H37A 109.2 . . ?
Cl2 C37 H37B 109.2 . . ?
Cl1 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C33 Ir1 C22 86.73(11) . . ?
C33 Ir1 N5 79.72(11) . . ?
C22 Ir1 N5 93.95(11) . . ?
C33 Ir1 N3 92.67(11) . . ?
C22 Ir1 N3 79.99(11) . . ?
N5 Ir1 N3 170.59(10) . . ?
C33 Ir1 N1 95.39(11) . . ?
C22 Ir1 N1 177.59(11) . . ?
N5 Ir1 N1 85.31(10) . . ?
N3 Ir1 N1 101.02(10) . . ?
C33 Ir1 N2 176.50(11) . . ?
C22 Ir1 N2 89.91(10) . . ?
N5 Ir1 N2 99.55(10) . . ?
N3 Ir1 N2 87.71(10) . . ?
N1 Ir1 N2 87.95(10) . . ?
C1 N1 C5 116.5(3) . . ?
C1 N1 Ir1 119.2(2) . . ?
C5 N1 Ir1 124.3(2) . . ?
C11 N2 C7 116.9(3) . . ?
C11 N2 Ir1 119.6(2) . . ?
C7 N2 Ir1 123.4(2) . . ?
C12 N3 N4 106.8(3) . . ?
C12 N3 Ir1 137.4(2) . . ?
N4 N3 Ir1 114.59(18) . . ?
C14 N4 N3 109.9(3) . . ?
C14 N4 C17 133.5(3) . . ?
N3 N4 C17 115.5(2) . . ?
C23 N5 N6 106.8(2) . . ?
C23 N5 Ir1 138.4(2) . . ?
N6 N5 Ir1 114.65(18) . . ?
C25 N6 N5 110.0(2) . . ?
C25 N6 C28 134.7(3) . . ?
N5 N6 C28 114.9(2) . . ?
F2 P1 F6 90.72(18) . . ?
F2 P1 F3 90.21(16) . . ?
F6 P1 F3 179.06(18) . . ?
F2 P1 F4 91.28(14) . . ?
F6 P1 F4 89.94(14) . . ?
F3 P1 F4 90.18(14) . . ?
F2 P1 F1 89.39(14) . . ?
F6 P1 F1 90.22(14) . . ?
F3 P1 F1 89.65(14) . . ?
F4 P1 F1 179.31(14) . . ?
F2 P1 F5 179.84(15) . . ?
F6 P1 F5 89.26(16) . . ?
F3 P1 F5 89.80(15) . . ?
F4 P1 F5 88.88(13) . . ?
F1 P1 F5 90.45(13) . . ?

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
C36 C4 C5 N1 -0.7(6) . . . . ?
C36 C4 C5 C6 -180.0(3) . . . . ?
N1 C5 C6 O1 -142.6(4) . . . . ?
C4 C5 C6 O1 36.7(5) . . . . ?
N1 C5 C6 C7 43.7(5) . . . . ?
C4 C5 C6 C7 -137.0(3) . . . . ?
O1 C6 C7 N2 144.8(4) . . . . ?
C5 C6 C7 N2 -41.5(5) . . . . ?
O1 C6 C7 C8 -35.3(5) . . . . ?
C5 C6 C7 C8 138.5(3) . . . . ?
N2 C7 C8 C9 0.0(5) . . . . ?
C6 C7 C8 C9 -180.0(3) . . . . ?
C7 C8 C9 C10 -1.9(6) . . . . ?
C8 C9 C10 C11 1.8(6) . . . . ?
C9 C10 C11 N2 0.3(6) . . . . ?
N3 C12 C13 C14 -1.4(4) . . . . ?
C15 C12 C13 C14 175.2(3) . . . . ?
C12 C13 C14 N4 1.4(4) . . . . ?
C12 C13 C14 C16 -178.5(3) . . . . ?
C22 C17 C18 C19 -3.1(5) . . . . ?
N4 C17 C18 C19 177.9(3) . . . . ?
C17 C18 C19 C20 0.1(5) . . . . ?
C18 C19 C20 C21 1.4(5) . . . . ?
C19 C20 C21 C22 0.1(5) . . . . ?
C20 C21 C22 C17 -3.0(4) . . . . ?
C20 C21 C22 Ir1 171.3(2) . . . . ?
C18 C17 C22 C21 4.6(4) . . . . ?
N4 C17 C22 C21 -176.4(3) . . . . ?
C18 C17 C22 Ir1 -170.5(2) . . . . ?
N4 C17 C22 Ir1 8.6(3) . . . . ?
N5 C23 C24 C25 1.1(4) . . . . ?
C26 C23 C24 C25 -176.1(3) . . . . ?
C23 C24 C25 N6 -0.3(4) . . . . ?
C23 C24 C25 C27 179.7(3) . . . . ?
C33 C28 C29 C30 -0.4(6) . . . . ?
N6 C28 C29 C30 -176.3(4) . . . . ?
C28 C29 C30 C31 -0.5(7) . . . . ?
C29 C30 C31 C32 0.7(7) . . . . ?
C30 C31 C32 C33 -0.1(6) . . . . ?
C31 C32 C33 C28 -0.7(5) . . . . ?
C31 C32 C33 Ir1 -179.6(3) . . . . ?
C29 C28 C33 C32 0.9(5) . . . . ?
N6 C28 C33 C32 177.2(3) . . . . ?
C29 C28 C33 Ir1 180.0(3) . . . . ?
N6 C28 C33 Ir1 -3.8(3) . . . . ?
N1 C1 C35 C36 0.2(6) . . . . ?
C5 C4 C36 C35 1.9(6) . . . . ?
C1 C35 C36 C4 -1.7(6) . . . . ?
C35 C1 N1 C5 1.0(5) . . . . ?
C35 C1 N1 Ir1 -178.7(3) . . . . ?
C4 C5 N1 C1 -0.8(5) . . . . ?
C6 C5 N1 C1 178.5(3) . . . . ?
C4 C5 N1 Ir1 178.9(3) . . . . ?
C6 C5 N1 Ir1 -1.8(4) . . . . ?
C10 C11 N2 C7 -2.2(5) . . . . ?
C10 C11 N2 Ir1 -178.5(3) . . . . ?
C8 C7 N2 C11 2.0(5) . . . . ?
C6 C7 N2 C11 -178.0(3) . . . . ?
C8 C7 N2 Ir1 178.2(2) . . . . ?
C6 C7 N2 Ir1 -1.8(4) . . . . ?
C13 C12 N3 N4 0.8(3) . . . . ?
C15 C12 N3 N4 -175.9(3) . . . . ?
C13 C12 N3 Ir1 167.0(2) . . . . ?
C15 C12 N3 Ir1 -9.7(5) . . . . ?
C13 C14 N4 N3 -0.9(3) . . . . ?
C16 C14 N4 N3 179.0(3) . . . . ?
C13 C14 N4 C17 -168.1(3) . . . . ?
C16 C14 N4 C17 11.9(5) . . . . ?
C12 N3 N4 C14 0.1(3) . . . . ?
Ir1 N3 N4 C14 -169.70(19) . . . . ?
C12 N3 N4 C17 169.8(3) . . . . ?
Ir1 N3 N4 C17 0.0(3) . . . . ?
C18 C17 N4 C14 -19.9(5) . . . . ?
C22 C17 N4 C14 161.0(3) . . . . ?
C18 C17 N4 N3 173.5(3) . . . . ?
C22 C17 N4 N3 -5.6(4) . . . . ?
C24 C23 N5 N6 -1.5(3) . . . . ?
C26 C23 N5 N6 175.9(3) . . . . ?
C24 C23 N5 Ir1 173.4(2) . . . . ?
C26 C23 N5 Ir1 -9.2(5) . . . . ?
C24 C25 N6 N5 -0.6(4) . . . . ?
C27 C25 N6 N5 179.4(3) . . . . ?
C24 C25 N6 C28 171.3(3) . . . . ?
C27 C25 N6 C28 -8.7(6) . . . . ?
C23 N5 N6 C25 1.4(3) . . . . ?
Ir1 N5 N6 C25 -174.9(2) . . . . ?
C23 N5 N6 C28 -172.3(3) . . . . ?
Ir1 N5 N6 C28 11.4(3) . . . . ?
C29 C28 N6 C25 -0.4(6) . . . . ?
C33 C28 N6 C25 -176.7(3) . . . . ?
C29 C28 N6 N5 171.2(3) . . . . ?
C33 C28 N6 N5 -5.1(4) . . . . ?

# END of CIF
