# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_[Ir(Fppy)2(L1)][PF6]
_database_code_depnum_ccdc_archive 'CCDC 1980614'
loop_
_audit_author_name
_audit_author_address
'Nathalie Kyritsakas'
;CNRS
France
;
_audit_update_record             
;
2020-01-29 deposited with the CCDC.	2021-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H28 F2 Ir N6, F6 P'
_chemical_formula_sum            'C42 H28 F8 Ir N6 P'
_chemical_formula_weight         991.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9258(2)
_cell_length_b                   12.5975(3)
_cell_length_c                   15.0044(3)
_cell_angle_alpha                66.5620(10)
_cell_angle_beta                 75.1360(10)
_cell_angle_gamma                82.9900(10)
_cell_volume                     1830.91(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6520
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_F_000             972
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    3.773
_shelx_estimated_absorpt_T_min   0.728
_shelx_estimated_absorpt_T_max   0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_T_max  0.761
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30087
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.732
_diffrn_reflns_theta_max         30.172
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             9814
_reflns_number_gt                8712
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0432P)²+0.8902P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9814
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0705
_refine_ls_wR_factor_gt          0.0675
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.087

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
Ir1 Ir 0.33999(2) 0.36312(2) 0.32332(2) 0.02097(4) Uani 1 1 d . . . . .
C1 C 0.3412(3) 0.0254(3) 0.1687(2) 0.0307(7) Uani 1 1 d . . . . .
C2 C 0.4142(4) -0.0548(3) 0.1338(3) 0.0441(9) Uani 1 1 d . . . . .
H2 H 0.5023 -0.0415 0.1073 0.053 Uiso 1 1 calc R U . . .
N1 N 0.3685(3) -0.1488(3) 0.1352(3) 0.0528(9) Uani 1 1 d . . . . .
C3 C 0.2462(4) -0.1671(4) 0.1737(3) 0.0541(11) Uani 1 1 d . . . . .
H3 H 0.2118 -0.2328 0.1737 0.065 Uiso 1 1 calc R U . . .
C4 C 0.1663(4) -0.0965(4) 0.2136(3) 0.0551(11) Uani 1 1 d . . . . .
H4 H 0.0797 -0.1153 0.2430 0.066 Uiso 1 1 calc R U . . .
C5 C 0.2131(4) 0.0022(3) 0.2105(3) 0.0472(10) Uani 1 1 d . . . . .
H5 H 0.1590 0.0532 0.2364 0.057 Uiso 1 1 calc R U . . .
C6 C 0.3985(3) 0.1311(3) 0.1589(2) 0.0292(6) Uani 1 1 d . . . . .
C7 C 0.3527(3) 0.1842(3) 0.2264(2) 0.0269(6) Uani 1 1 d . . . . .
H7 H 0.2844 0.1495 0.2812 0.032 Uiso 1 1 calc R U . . .
N2 N 0.3996(2) 0.2817(2) 0.21855(18) 0.0241(5) Uani 1 1 d . . . . .
C8 C 0.4973(3) 0.3320(3) 0.1408(2) 0.0253(6) Uani 1 1 d . . . . .
C9 C 0.5484(3) 0.2833(3) 0.0710(2) 0.0327(7) Uani 1 1 d . . . . .
H9 H 0.6177 0.3187 0.0174 0.039 Uiso 1 1 calc R U . . .
C10 C 0.4990(3) 0.1840(3) 0.0792(3) 0.0348(7) Uani 1 1 d . . . . .
H10 H 0.5332 0.1511 0.0307 0.042 Uiso 1 1 calc R U . . .
C11 C 0.5432(3) 0.4397(2) 0.1366(2) 0.0251(6) Uani 1 1 d . . . . .
C12 C 0.6490(3) 0.4968(3) 0.0673(2) 0.0313(7) Uani 1 1 d . . . . .
H12 H 0.6936 0.4688 0.0174 0.038 Uiso 1 1 calc R U . . .
C13 C 0.6890(3) 0.5940(3) 0.0711(2) 0.0326(7) Uani 1 1 d . . . . .
H13 H 0.7624 0.6322 0.0244 0.039 Uiso 1 1 calc R U . . .
C14 C 0.6228(3) 0.6364(3) 0.1427(2) 0.0265(6) Uani 1 1 d . . . . .
C15 C 0.5166(3) 0.5758(2) 0.2092(2) 0.0257(6) Uani 1 1 d . . . . .
H15 H 0.4684 0.6047 0.2575 0.031 Uiso 1 1 calc R U . . .
N3 N 0.4790(2) 0.4786(2) 0.20841(18) 0.0242(5) Uani 1 1 d . . . . .
C16 C 0.6658(3) 0.7404(3) 0.1489(2) 0.0311(7) Uani 1 1 d . . . . .
C17 C 0.7443(3) 0.8193(3) 0.0682(3) 0.0407(8) Uani 1 1 d . . . . .
H17 H 0.7693 0.8095 0.0064 0.049 Uiso 1 1 calc R U . . .
C19 C 0.7861(4) 0.9124(4) 0.0776(3) 0.0531(11) Uani 1 1 d . . . . .
H19 H 0.8405 0.9670 0.0227 0.064 Uiso 1 1 calc R U . . .
C18 C 0.7485(5) 0.9248(4) 0.1665(4) 0.0642(13) Uani 1 1 d . . . . .
H18 H 0.7780 0.9892 0.1722 0.077 Uiso 1 1 calc R U . . .
N4 N 0.6717(4) 0.8505(3) 0.2470(3) 0.0648(10) Uani 1 1 d . . . . .
C20 C 0.6335(4) 0.7608(4) 0.2359(3) 0.0473(9) Uani 1 1 d . . . . .
H20 H 0.5800 0.7069 0.2922 0.057 Uiso 1 1 calc R U . . .
N5 N 0.4694(2) 0.2592(2) 0.40002(19) 0.0240(5) Uani 1 1 d . . . . .
C21 C 0.5963(3) 0.2703(3) 0.3707(2) 0.0298(7) Uani 1 1 d . . . . .
H21 H 0.6311 0.3289 0.3083 0.036 Uiso 1 1 calc R U . . .
C22 C 0.6763(3) 0.2007(3) 0.4271(3) 0.0366(8) Uani 1 1 d . . . . .
H22 H 0.7653 0.2094 0.4035 0.044 Uiso 1 1 calc R U . . .
C23 C 0.6264(3) 0.1169(3) 0.5194(3) 0.0403(8) Uani 1 1 d . . . . .
H23 H 0.6802 0.0698 0.5615 0.048 Uiso 1 1 calc R U . . .
C24 C 0.4973(3) 0.1035(3) 0.5489(3) 0.0367(8) Uani 1 1 d . . . . .
H24 H 0.4614 0.0459 0.6116 0.044 Uiso 1 1 calc R U . . .
C25 C 0.4193(3) 0.1734(3) 0.4879(2) 0.0268(6) Uani 1 1 d . . . . .
C26 C 0.2833(3) 0.1598(2) 0.5054(2) 0.0256(6) Uani 1 1 d . . . . .
C27 C 0.2252(3) 0.2396(2) 0.4305(2) 0.0227(6) Uani 1 1 d . . . . .
C28 C 0.0978(3) 0.2233(3) 0.4387(2) 0.0276(6) Uani 1 1 d . . . . .
H28 H 0.0550 0.2740 0.3894 0.033 Uiso 1 1 calc R U . . .
C29 C 0.0356(3) 0.1330(3) 0.5190(3) 0.0320(7) Uani 1 1 d . . . . .
F1 F -0.08840(19) 0.11926(19) 0.52565(17) 0.0475(5) Uani 1 1 d . . . . .
C30 C 0.0903(3) 0.0565(3) 0.5934(3) 0.0349(7) Uani 1 1 d . . . . .
H30 H 0.0431 -0.0041 0.6481 0.042 Uiso 1 1 calc R U . . .
C31 C 0.2164(3) 0.0704(3) 0.5860(2) 0.0334(7) Uani 1 1 d . . . . .
H31 H 0.2574 0.0187 0.6361 0.040 Uiso 1 1 calc R U . . .
N6 N 0.1938(2) 0.4617(2) 0.26572(19) 0.0268(5) Uani 1 1 d . . . . .
C32 C 0.1521(3) 0.4559(3) 0.1905(3) 0.0366(7) Uani 1 1 d . . . . .
H32 H 0.1947 0.4049 0.1593 0.044 Uiso 1 1 calc R U . . .
C33 C 0.0514(4) 0.5202(4) 0.1576(3) 0.0466(9) Uani 1 1 d . . . . .
H33 H 0.0251 0.5153 0.1037 0.056 Uiso 1 1 calc R U . . .
C34 C -0.0119(4) 0.5928(4) 0.2043(3) 0.0520(10) Uani 1 1 d . . . . .
H34 H -0.0823 0.6388 0.1825 0.062 Uiso 1 1 calc R U . . .
C35 C 0.0273(3) 0.5982(3) 0.2817(3) 0.0441(9) Uani 1 1 d . . . . .
H35 H -0.0167 0.6471 0.3147 0.053 Uiso 1 1 calc R U . . .
C36 C 0.1319(3) 0.5319(2) 0.3125(2) 0.0301(7) Uani 1 1 d . . . . .
C37 C 0.1835(3) 0.5295(3) 0.3940(2) 0.0289(7) Uani 1 1 d . . . . .
C38 C 0.2886(3) 0.4524(2) 0.4125(2) 0.0234(6) Uani 1 1 d . . . . .
C39 C 0.3411(3) 0.4461(3) 0.4898(2) 0.0292(6) Uani 1 1 d . . . . .
H39 H 0.4116 0.3958 0.5050 0.035 Uiso 1 1 calc R U . . .
C40 C 0.2902(4) 0.5132(3) 0.5442(3) 0.0357(8) Uani 1 1 d . . . . .
F2 F 0.3417(2) 0.5041(2) 0.62021(17) 0.0529(6) Uani 1 1 d . . . . .
C41 C 0.1884(4) 0.5888(3) 0.5263(3) 0.0425(9) Uani 1 1 d . . . . .
H41 H 0.1560 0.6339 0.5655 0.051 Uiso 1 1 calc R U . . .
C42 C 0.1353(3) 0.5966(3) 0.4501(3) 0.0404(8) Uani 1 1 d . . . . .
H42 H 0.0655 0.6482 0.4356 0.048 Uiso 1 1 calc R U . . .
P1 P 0.91655(10) 0.24145(8) 0.13937(8) 0.0451(2) Uani 1 1 d . . . . .
F3 F 1.0349(3) 0.3127(4) 0.0684(3) 0.1109(13) Uani 1 1 d . . . . .
F4 F 0.8517(3) 0.2700(3) 0.0492(2) 0.0975(11) Uani 1 1 d . . . . .
F5 F 0.7936(3) 0.1708(3) 0.2100(2) 0.0935(11) Uani 1 1 d . . . . .
F6 F 0.9766(4) 0.2124(3) 0.2311(3) 0.0943(11) Uani 1 1 d . . . . .
F7 F 0.9764(3) 0.1283(3) 0.1247(3) 0.1041(13) Uani 1 1 d . . . . .
F8 F 0.8522(3) 0.3521(3) 0.1586(3) 0.1005(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C38 2.007(3) . ?
Ir1 C27 2.008(3) . ?
Ir1 N6 2.052(3) . ?
Ir1 N5 2.055(3) . ?
Ir1 N2 2.131(2) . ?
Ir1 N3 2.144(2) . ?
C1 C5 1.393(5) . ?
C1 C2 1.393(4) . ?
C1 C6 1.478(4) . ?
C2 N1 1.331(5) . ?
C2 H2 0.9500 . ?
N1 C3 1.321(5) . ?
C3 C4 1.369(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.386(4) . ?
C6 C10 1.397(4) . ?
C7 N2 1.339(4) . ?
C7 H7 0.9500 . ?
N2 C8 1.357(4) . ?
C8 C9 1.382(4) . ?
C8 C11 1.476(4) . ?
C9 C10 1.372(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 N3 1.357(4) . ?
C11 C12 1.388(4) . ?
C12 C13 1.375(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(4) . ?
C14 C16 1.488(4) . ?
C15 N3 1.344(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(5) . ?
C16 C20 1.379(5) . ?
C17 C19 1.378(5) . ?
C17 H17 0.9500 . ?
C19 C18 1.356(6) . ?
C19 H19 0.9500 . ?
C18 N4 1.346(6) . ?
C18 H18 0.9500 . ?
N4 C20 1.334(5) . ?
C20 H20 0.9500 . ?
N5 C21 1.349(4) . ?
N5 C25 1.359(4) . ?
C21 C22 1.361(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.460(4) . ?
C26 C31 1.389(4) . ?
C26 C27 1.410(4) . ?
C27 C28 1.398(4) . ?
C28 C29 1.374(4) . ?
C28 H28 0.9500 . ?
C29 F1 1.361(4) . ?
C29 C30 1.370(5) . ?
C30 C31 1.380(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
N6 C32 1.351(4) . ?
N6 C36 1.355(4) . ?
C32 C33 1.362(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.365(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.461(5) . ?
C37 C42 1.390(4) . ?
C37 C38 1.420(4) . ?
C38 C39 1.392(5) . ?
C39 C40 1.375(4) . ?
C39 H39 0.9500 . ?
C40 F2 1.356(4) . ?
C40 C41 1.381(5) . ?
C41 C42 1.375(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
P1 F3 1.559(3) . ?
P1 F7 1.567(3) . ?
P1 F6 1.570(3) . ?
P1 F8 1.580(3) . ?
P1 F4 1.582(4) . ?
P1 F5 1.591(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
C38 Ir1 C27 86.16(11) . . ?
C38 Ir1 N6 80.45(11) . . ?
C27 Ir1 N6 93.57(11) . . ?
C38 Ir1 N5 94.24(11) . . ?
C27 Ir1 N5 80.11(11) . . ?
N6 Ir1 N5 172.06(9) . . ?
C38 Ir1 N2 175.17(10) . . ?
C27 Ir1 N2 98.41(10) . . ?
N6 Ir1 N2 97.64(10) . . ?
N5 Ir1 N2 88.10(9) . . ?
C38 Ir1 N3 98.56(10) . . ?
C27 Ir1 N3 173.13(9) . . ?
N6 Ir1 N3 92.14(10) . . ?
N5 Ir1 N3 94.51(10) . . ?
N2 Ir1 N3 77.02(9) . . ?
C5 C1 C2 116.9(3) . . ?
C5 C1 C6 122.5(3) . . ?
C2 C1 C6 120.6(3) . . ?
N1 C2 C1 124.3(3) . . ?
N1 C2 H2 117.9 . . ?
C1 C2 H2 117.9 . . ?
C3 N1 C2 117.2(3) . . ?
N1 C3 C4 123.7(4) . . ?
N1 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C1 118.8(3) . . ?
C4 C5 H5 120.6 . . ?
C1 C5 H5 120.6 . . ?
C7 C6 C10 117.0(3) . . ?
C7 C6 C1 121.7(3) . . ?
C10 C6 C1 121.3(3) . . ?
N2 C7 C6 123.5(3) . . ?
N2 C7 H7 118.3 . . ?
C6 C7 H7 118.3 . . ?
C7 N2 C8 118.9(2) . . ?
C7 N2 Ir1 125.4(2) . . ?
C8 N2 Ir1 115.63(19) . . ?
N2 C8 C9 120.8(3) . . ?
N2 C8 C11 115.8(2) . . ?
C9 C8 C11 123.4(3) . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C6 120.0(3) . . ?
C9 C10 H10 120.0 . . ?
C6 C10 H10 120.0 . . ?
N3 C11 C12 120.6(3) . . ?
N3 C11 C8 116.0(2) . . ?
C12 C11 C8 123.3(3) . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C15 116.9(3) . . ?
C13 C14 C16 121.1(3) . . ?
C15 C14 C16 121.9(3) . . ?
N3 C15 C14 123.3(3) . . ?
N3 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
C15 N3 C11 119.0(2) . . ?
C15 N3 Ir1 125.57(19) . . ?
C11 N3 Ir1 114.92(19) . . ?
C17 C16 C20 116.7(3) . . ?
C17 C16 C14 121.2(3) . . ?
C20 C16 C14 122.1(3) . . ?
C16 C17 C19 119.7(4) . . ?
C16 C17 H17 120.1 . . ?
C19 C17 H17 120.1 . . ?
C18 C19 C17 119.0(4) . . ?
C18 C19 H19 120.5 . . ?
C17 C19 H19 120.6 . . ?
N4 C18 C19 123.4(4) . . ?
N4 C18 H18 118.1 . . ?
C19 C18 H18 118.5 . . ?
C20 N4 C18 116.3(4) . . ?
N4 C20 C16 124.9(4) . . ?
N4 C20 H20 117.5 . . ?
C16 C20 H20 117.7 . . ?
C21 N5 C25 119.0(3) . . ?
C21 N5 Ir1 125.7(2) . . ?
C25 N5 Ir1 115.3(2) . . ?
N5 C21 C22 122.5(3) . . ?
N5 C21 H21 118.7 . . ?
C22 C21 H21 118.8 . . ?
C21 C22 C23 119.3(3) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 118.5(3) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.8 . . ?
C23 C24 C25 120.5(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
N5 C25 C24 120.1(3) . . ?
N5 C25 C26 114.1(3) . . ?
C24 C25 C26 125.7(3) . . ?
C31 C26 C27 121.7(3) . . ?
C31 C26 C25 123.0(3) . . ?
C27 C26 C25 115.1(3) . . ?
C28 C27 C26 117.4(3) . . ?
C28 C27 Ir1 128.2(2) . . ?
C26 C27 Ir1 114.4(2) . . ?
C29 C28 C27 119.0(3) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
F1 C29 C28 118.0(3) . . ?
F1 C29 C30 117.9(3) . . ?
C28 C29 C30 124.1(3) . . ?
C29 C30 C31 117.7(3) . . ?
C29 C30 H30 121.1 . . ?
C31 C30 H30 121.2 . . ?
C30 C31 C26 120.1(3) . . ?
C30 C31 H31 120.0 . . ?
C26 C31 H31 120.0 . . ?
C32 N6 C36 119.3(3) . . ?
C32 N6 Ir1 125.0(2) . . ?
C36 N6 Ir1 115.6(2) . . ?
N6 C32 C33 122.6(3) . . ?
N6 C32 H32 118.7 . . ?
C33 C32 H32 118.7 . . ?
C32 C33 C34 118.6(4) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 H33 120.7 . . ?
C35 C34 C33 119.7(4) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.0(4) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
N6 C36 C35 119.9(3) . . ?
N6 C36 C37 114.6(3) . . ?
C35 C36 C37 125.5(3) . . ?
C42 C37 C38 121.5(3) . . ?
C42 C37 C36 123.7(3) . . ?
C38 C37 C36 114.8(3) . . ?
C39 C38 C37 117.2(3) . . ?
C39 C38 Ir1 128.3(2) . . ?
C37 C38 Ir1 114.4(2) . . ?
C40 C39 C38 119.5(3) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
F2 C40 C39 118.4(3) . . ?
F2 C40 C41 118.0(3) . . ?
C39 C40 C41 123.5(3) . . ?
C42 C41 C40 117.9(3) . . ?
C42 C41 H41 121.1 . . ?
C40 C41 H41 121.1 . . ?
C41 C42 C37 120.3(3) . . ?
C41 C42 H42 119.9 . . ?
C37 C42 H42 119.9 . . ?
F3 P1 F7 91.9(2) . . ?
F3 P1 F6 90.2(2) . . ?
F7 P1 F6 91.1(2) . . ?
F3 P1 F8 90.5(2) . . ?
F7 P1 F8 177.5(2) . . ?
F6 P1 F8 87.9(2) . . ?
F3 P1 F4 91.5(2) . . ?
F7 P1 F4 89.5(2) . . ?
F6 P1 F4 178.2(2) . . ?
F8 P1 F4 91.3(2) . . ?
F3 P1 F5 178.6(2) . . ?
F7 P1 F5 88.9(2) . . ?
F6 P1 F5 91.0(2) . . ?
F8 P1 F5 88.79(19) . . ?
F4 P1 F5 87.3(2) . . ?

_refine_diff_density_max         1.474
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.109

_shelxl_version_number           2014/6

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

data_[Ir(ppy)2(L1)][PF6]_e4830a_a
_database_code_depnum_ccdc_archive 'CCDC 1980613'
loop_
_audit_author_name
_audit_author_address
'Nathalie Kyritsakas'
;CNRS
France
;
_audit_update_record             
;
2021-10-05 deposited with the CCDC.	2021-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H30 Ir N6, F6 P, 0.7(C4 H10 O),solvent'
_chemical_formula_sum            'C44.80 H37 F6 Ir N6 O0.70 P,solvent'
_chemical_formula_weight         1007.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3066(3)
_cell_length_b                   13.8077(3)
_cell_length_c                   14.7006(4)
_cell_angle_alpha                80.0580(10)
_cell_angle_beta                 67.0200(10)
_cell_angle_gamma                67.3610(10)
_cell_volume                     2121.84(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      27.94

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_F_000             982
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.250
_shelx_estimated_absorpt_T_min   0.696
_shelx_estimated_absorpt_T_max   0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31800
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.830
_diffrn_reflns_theta_max         28.037
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             9677
_reflns_number_gt                8872
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0259P)²+0.5234P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9677
_refine_ls_number_parameters     552
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0749
_refine_ls_wR_factor_gt          0.0730
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.70354(2) 0.27297(2) 0.20875(2) 0.02223(5) Uani 1 1 d . . . . .
C1 C 0.8309(3) 0.1144(3) 0.5412(3) 0.0310(7) Uani 1 1 d . . . . .
C2 C 0.8432(5) 0.1247(3) 0.6285(3) 0.0518(11) Uani 1 1 d . . . . .
H2 H 0.844046 0.189734 0.640642 0.062 Uiso 1 1 calc R U . . .
N1 N 0.8542(5) 0.0458(3) 0.6973(3) 0.0640(12) Uani 1 1 d . . . . .
C3 C 0.8498(4) -0.0443(3) 0.6796(3) 0.0483(10) Uani 1 1 d . . . . .
H3 H 0.854766 -0.099346 0.728159 0.058 Uiso 1 1 calc R U . . .
C4 C 0.8389(4) -0.0610(3) 0.5967(3) 0.0428(9) Uani 1 1 d . . . . .
H4 H 0.836440 -0.126473 0.587422 0.051 Uiso 1 1 calc R U . . .
C5 C 0.8314(4) 0.0176(3) 0.5253(3) 0.0413(9) Uani 1 1 d . . . . .
H5 H 0.826584 0.005958 0.465330 0.050 Uiso 1 1 calc R U . . .
C6 C 0.8223(3) 0.2014(2) 0.4668(2) 0.0267(7) Uani 1 1 d . . . . .
C7 C 0.7694(3) 0.2044(2) 0.3983(2) 0.0255(6) Uani 1 1 d . . . . .
H7 H 0.733532 0.152717 0.404157 0.031 Uiso 1 1 calc R U . . .
N2 N 0.7658(3) 0.27608(19) 0.32426(19) 0.0236(5) Uani 1 1 d . . . . .
C8 C 0.8117(3) 0.3529(2) 0.3178(2) 0.0247(6) Uani 1 1 d . . . . .
C9 C 0.8596(3) 0.3586(2) 0.3868(3) 0.0304(7) Uani 1 1 d . . . . .
H9 H 0.887985 0.414557 0.383299 0.036 Uiso 1 1 calc R U . . .
C10 C 0.8657(3) 0.2824(3) 0.4610(3) 0.0331(7) Uani 1 1 d . . . . .
H10 H 0.899670 0.285248 0.508046 0.040 Uiso 1 1 calc R U . . .
C11 C 0.8126(3) 0.4239(2) 0.2299(2) 0.0242(6) Uani 1 1 d . . . . .
N3 N 0.7690(3) 0.40156(19) 0.16758(19) 0.0246(5) Uani 1 1 d . . . . .
C12 C 0.7732(3) 0.4581(2) 0.0835(2) 0.0275(7) Uani 1 1 d . . . . .
H12 H 0.740880 0.442207 0.041103 0.033 Uiso 1 1 calc R U . . .
C13 C 0.8216(3) 0.5384(2) 0.0545(2) 0.0269(7) Uani 1 1 d . . . . .
C14 C 0.8615(3) 0.5632(3) 0.1204(3) 0.0329(7) Uani 1 1 d . . . . .
H14 H 0.892882 0.619366 0.104919 0.039 Uiso 1 1 calc R U . . .
C15 C 0.8562(3) 0.5068(2) 0.2089(2) 0.0303(7) Uani 1 1 d . . . . .
H15 H 0.882288 0.524859 0.254493 0.036 Uiso 1 1 calc R U . . .
C16 C 0.8275(3) 0.5909(2) -0.0433(2) 0.0304(7) Uani 1 1 d . . . . .
C17 C 0.8463(5) 0.6858(3) -0.0687(3) 0.0524(12) Uani 1 1 d . . . . .
H17 H 0.854521 0.717911 -0.020741 0.063 Uiso 1 1 calc R U . . .
N4 N 0.8536(5) 0.7356(3) -0.1559(3) 0.0656(12) Uani 1 1 d . . . . .
C18 C 0.8414(5) 0.6901(4) -0.2219(3) 0.0541(11) Uani 1 1 d . . . . .
H18 H 0.844945 0.725268 -0.283945 0.065 Uiso 1 1 calc R U . . .
C19 C 0.8242(4) 0.5960(3) -0.2064(3) 0.0446(9) Uani 1 1 d . . . . .
H19 H 0.816037 0.566411 -0.256047 0.054 Uiso 1 1 calc R U . . .
C20 C 0.8191(4) 0.5451(3) -0.1160(3) 0.0368(8) Uani 1 1 d . . . . .
H20 H 0.809661 0.478375 -0.103639 0.044 Uiso 1 1 calc R U . . .
N5 N 0.5222(3) 0.3588(2) 0.28928(19) 0.0257(5) Uani 1 1 d . . . . .
C21 C 0.4729(3) 0.4640(3) 0.2911(3) 0.0319(7) Uani 1 1 d . . . . .
H21 H 0.526158 0.502858 0.254452 0.038 Uiso 1 1 calc R U . . .
C22 C 0.3490(4) 0.5180(3) 0.3436(3) 0.0386(8) Uani 1 1 d . . . . .
H22 H 0.317950 0.592514 0.343922 0.046 Uiso 1 1 calc R U . . .
C23 C 0.2694(4) 0.4623(3) 0.3965(3) 0.0390(8) Uani 1 1 d . . . . .
H23 H 0.182991 0.497716 0.432953 0.047 Uiso 1 1 calc R U . . .
C24 C 0.3195(3) 0.3544(3) 0.3945(3) 0.0351(8) Uani 1 1 d . . . . .
H24 H 0.266966 0.314650 0.430088 0.042 Uiso 1 1 calc R U . . .
C25 C 0.4452(3) 0.3031(2) 0.3412(2) 0.0273(7) Uani 1 1 d . . . . .
C26 C 0.5105(3) 0.1894(3) 0.3321(2) 0.0305(7) Uani 1 1 d . . . . .
C27 C 0.4505(4) 0.1182(3) 0.3855(3) 0.0447(9) Uani 1 1 d . . . . .
H27 H 0.364630 0.142363 0.427940 0.054 Uiso 1 1 calc R U . . .
C28 C 0.5197(5) 0.0111(3) 0.3747(4) 0.0548(12) Uani 1 1 d . . . . .
H28 H 0.480568 -0.038483 0.409334 0.066 Uiso 1 1 calc R U . . .
C29 C 0.6432(4) -0.0228(3) 0.3147(3) 0.0471(10) Uani 1 1 d . . . . .
H29 H 0.689861 -0.095995 0.309019 0.057 Uiso 1 1 calc R U . . .
C30 C 0.7016(4) 0.0479(3) 0.2620(3) 0.0340(7) Uani 1 1 d . . . . .
H30 H 0.787786 0.022186 0.220507 0.041 Uiso 1 1 calc R U . . .
C31 C 0.6370(3) 0.1561(2) 0.2684(2) 0.0268(7) Uani 1 1 d . . . . .
N6 N 0.8774(3) 0.1809(2) 0.1180(2) 0.0270(6) Uani 1 1 d . . . . .
C32 C 0.9763(3) 0.1253(3) 0.1458(3) 0.0361(8) Uani 1 1 d . . . . .
H32 H 0.964783 0.122941 0.213772 0.043 Uiso 1 1 calc R U . . .
C33 C 1.0928(4) 0.0720(3) 0.0811(3) 0.0453(9) Uani 1 1 d . . . . .
H33 H 1.160743 0.032826 0.103379 0.054 Uiso 1 1 calc R U . . .
C34 C 1.1088(4) 0.0768(3) -0.0185(3) 0.0446(9) Uani 1 1 d . . . . .
H34 H 1.189083 0.042265 -0.065824 0.053 Uiso 1 1 calc R U . . .
C35 C 1.0080(4) 0.1318(3) -0.0478(3) 0.0382(8) Uani 1 1 d . . . . .
H35 H 1.018467 0.135693 -0.115670 0.046 Uiso 1 1 calc R U . . .
C36 C 0.8908(3) 0.1817(2) 0.0214(2) 0.0293(7) Uani 1 1 d . . . . .
C37 C 0.7733(3) 0.2384(2) 0.0021(2) 0.0298(7) Uani 1 1 d . . . . .
C38 C 0.7684(4) 0.2497(3) -0.0926(3) 0.0435(9) Uani 1 1 d . . . . .
H38 H 0.841881 0.218892 -0.147528 0.052 Uiso 1 1 calc R U . . .
C39 C 0.6540(5) 0.3068(4) -0.1051(3) 0.0530(11) Uani 1 1 d . . . . .
H39 H 0.649044 0.315991 -0.169134 0.064 Uiso 1 1 calc R U . . .
C40 C 0.5474(5) 0.3502(4) -0.0244(3) 0.0515(11) Uani 1 1 d . . . . .
H40 H 0.469537 0.388780 -0.033495 0.062 Uiso 1 1 calc R U . . .
C41 C 0.5524(4) 0.3382(3) 0.0696(3) 0.0364(8) Uani 1 1 d . . . . .
H41 H 0.477907 0.368086 0.124150 0.044 Uiso 1 1 calc R U . . .
C42 C 0.6663(3) 0.2824(2) 0.0851(2) 0.0266(7) Uani 1 1 d . . . . .
P1 P 0.94454(9) 0.69534(7) 0.34601(7) 0.0341(2) Uani 1 1 d . . . . .
F1 F 0.9514(3) 0.57749(19) 0.3766(2) 0.0676(8) Uani 1 1 d . . . . .
F2 F 0.7984(2) 0.7277(2) 0.3744(3) 0.0733(9) Uani 1 1 d . . . . .
F3 F 0.9235(3) 0.7144(3) 0.4557(2) 0.0774(9) Uani 1 1 d . . . . .
F4 F 0.9657(4) 0.6753(3) 0.2368(2) 0.0796(10) Uani 1 1 d . . . . .
F5 F 0.9380(3) 0.81264(18) 0.3128(2) 0.0653(8) Uani 1 1 d . . . . .
F6 F 1.0921(2) 0.6629(2) 0.3195(2) 0.0655(8) Uani 1 1 d . . . . .
C43 C 0.4735(6) 0.3830(5) 0.5623(5) 0.0537(16) Uani 0.7 1 d D . P . .
H43A H 0.418536 0.445965 0.601437 0.081 Uiso 0.7 1 calc R U P . .
H43B H 0.444088 0.382620 0.509354 0.081 Uiso 0.7 1 calc R U P . .
H43C H 0.559982 0.383069 0.533423 0.081 Uiso 0.7 1 calc R U P . .
C44 C 0.4704(6) 0.2888(5) 0.6266(5) 0.0556(16) Uani 0.7 1 d D . P . .
H44A H 0.383222 0.288429 0.655652 0.067 Uiso 0.7 1 calc R U P . .
H44B H 0.524456 0.225083 0.586904 0.067 Uiso 0.7 1 calc R U P . .
O1 O 0.5126(6) 0.2878(4) 0.7009(4) 0.0857(18) Uani 0.7 1 d D . P . .
C45 C 0.5239(9) 0.1892(8) 0.7633(7) 0.088(3) Uani 0.7 1 d D . P . .
H45A H 0.542647 0.129274 0.724256 0.106 Uiso 0.7 1 calc R U P . .
H45B H 0.591796 0.172857 0.789798 0.106 Uiso 0.7 1 calc R U P . .
C46 C 0.4059(11) 0.2094(8) 0.8406(8) 0.116(4) Uani 0.7 1 d D . P . .
H46A H 0.386781 0.271481 0.875784 0.174 Uiso 0.7 1 calc R U P . .
H46B H 0.408323 0.148758 0.886539 0.174 Uiso 0.7 1 calc R U P . .
H46C H 0.340582 0.222110 0.813112 0.174 Uiso 0.7 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C31 2.003(3) . ?
Ir1 C42 2.013(3) . ?
Ir1 N5 2.042(3) . ?
Ir1 N6 2.058(3) . ?
Ir1 N3 2.125(2) . ?
Ir1 N2 2.131(3) . ?
C1 C2 1.386(5) . ?
C1 C5 1.393(5) . ?
C1 C6 1.480(4) . ?
C2 N1 1.357(5) . ?
C2 H2 0.9500 . ?
N1 C3 1.339(5) . ?
C3 C4 1.344(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.383(4) . ?
C6 C10 1.391(4) . ?
C7 N2 1.342(4) . ?
C7 H7 0.9500 . ?
N2 C8 1.355(4) . ?
C8 C9 1.383(4) . ?
C8 C11 1.481(4) . ?
C9 C10 1.381(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 N3 1.354(4) . ?
C11 C15 1.383(4) . ?
N3 C12 1.337(4) . ?
C12 C13 1.382(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(5) . ?
C13 C16 1.482(4) . ?
C14 C15 1.388(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.382(4) . ?
C16 C20 1.387(5) . ?
C17 N4 1.332(5) . ?
C17 H17 0.9500 . ?
N4 C18 1.325(6) . ?
C18 C19 1.362(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
N5 C21 1.343(4) . ?
N5 C25 1.365(4) . ?
C21 C22 1.371(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.465(5) . ?
C26 C27 1.403(4) . ?
C26 C31 1.404(5) . ?
C27 C28 1.394(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.362(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.396(5) . ?
C30 H30 0.9500 . ?
N6 C32 1.341(4) . ?
N6 C36 1.362(4) . ?
C32 C33 1.367(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.372(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.469(5) . ?
C37 C38 1.396(5) . ?
C37 C42 1.406(5) . ?
C38 C39 1.391(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.386(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.403(5) . ?
C41 H41 0.9500 . ?
P1 F2 1.571(3) . ?
P1 F4 1.578(3) . ?
P1 F3 1.582(3) . ?
P1 F5 1.589(2) . ?
P1 F1 1.590(2) . ?
P1 F6 1.592(3) . ?
C43 C44 1.473(9) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 O1 1.378(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O1 C45 1.495(10) . ?
C45 C46 1.410(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C31 Ir1 C42 93.34(12) . . ?
C31 Ir1 N5 80.51(12) . . ?
C42 Ir1 N5 93.76(12) . . ?
C31 Ir1 N6 96.40(12) . . ?
C42 Ir1 N6 80.27(12) . . ?
N5 Ir1 N6 173.15(10) . . ?
C31 Ir1 N3 171.39(11) . . ?
C42 Ir1 N3 94.62(10) . . ?
N5 Ir1 N3 95.68(10) . . ?
N6 Ir1 N3 88.18(10) . . ?
C31 Ir1 N2 95.98(11) . . ?
C42 Ir1 N2 169.99(10) . . ?
N5 Ir1 N2 91.39(10) . . ?
N6 Ir1 N2 95.02(10) . . ?
N3 Ir1 N2 76.30(9) . . ?
C2 C1 C5 117.1(3) . . ?
C2 C1 C6 121.2(3) . . ?
C5 C1 C6 121.6(3) . . ?
N1 C2 C1 122.8(4) . . ?
N1 C2 H2 118.6 . . ?
C1 C2 H2 118.6 . . ?
C3 N1 C2 117.5(4) . . ?
N1 C3 C4 123.5(3) . . ?
N1 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C1 119.7(4) . . ?
C4 C5 H5 120.1 . . ?
C1 C5 H5 120.1 . . ?
C7 C6 C10 116.9(3) . . ?
C7 C6 C1 119.9(3) . . ?
C10 C6 C1 123.2(3) . . ?
N2 C7 C6 123.7(3) . . ?
N2 C7 H7 118.1 . . ?
C6 C7 H7 118.1 . . ?
C7 N2 C8 118.6(3) . . ?
C7 N2 Ir1 124.6(2) . . ?
C8 N2 Ir1 116.67(19) . . ?
N2 C8 C9 121.0(3) . . ?
N2 C8 C11 115.0(3) . . ?
C9 C8 C11 124.0(3) . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C6 120.0(3) . . ?
C9 C10 H10 120.0 . . ?
C6 C10 H10 120.0 . . ?
N3 C11 C15 120.5(3) . . ?
N3 C11 C8 115.2(2) . . ?
C15 C11 C8 124.3(3) . . ?
C12 N3 C11 119.1(2) . . ?
C12 N3 Ir1 124.1(2) . . ?
C11 N3 Ir1 116.84(19) . . ?
N3 C12 C13 124.0(3) . . ?
N3 C12 H12 118.0 . . ?
C13 C12 H12 118.0 . . ?
C12 C13 C14 116.5(3) . . ?
C12 C13 C16 118.6(3) . . ?
C14 C13 C16 124.9(3) . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C11 C15 C14 119.3(3) . . ?
C11 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C17 C16 C20 116.1(3) . . ?
C17 C16 C13 122.3(3) . . ?
C20 C16 C13 121.5(3) . . ?
N4 C17 C16 124.5(4) . . ?
N4 C17 H17 117.7 . . ?
C16 C17 H17 117.7 . . ?
C18 N4 C17 117.0(3) . . ?
N4 C18 C19 124.1(4) . . ?
N4 C18 H18 117.9 . . ?
C19 C18 H18 117.9 . . ?
C18 C19 C20 117.8(4) . . ?
C18 C19 H19 121.1 . . ?
C20 C19 H19 121.1 . . ?
C19 C20 C16 120.3(3) . . ?
C19 C20 H20 119.8 . . ?
C16 C20 H20 119.8 . . ?
C21 N5 C25 118.5(3) . . ?
C21 N5 Ir1 125.2(2) . . ?
C25 N5 Ir1 116.2(2) . . ?
N5 C21 C22 122.9(3) . . ?
N5 C21 H21 118.6 . . ?
C22 C21 H21 118.6 . . ?
C21 C22 C23 119.2(3) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 118.1(4) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
C23 C24 C25 120.8(3) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
N5 C25 C24 120.5(3) . . ?
N5 C25 C26 112.9(3) . . ?
C24 C25 C26 126.6(3) . . ?
C27 C26 C31 122.1(3) . . ?
C27 C26 C25 121.8(3) . . ?
C31 C26 C25 116.1(3) . . ?
C28 C27 C26 118.4(4) . . ?
C28 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
C29 C28 C27 120.4(3) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 120.9(4) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C31 121.6(4) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C26 116.6(3) . . ?
C30 C31 Ir1 128.9(3) . . ?
C26 C31 Ir1 114.2(2) . . ?
C32 N6 C36 119.2(3) . . ?
C32 N6 Ir1 125.5(2) . . ?
C36 N6 Ir1 115.3(2) . . ?
N6 C32 C33 123.3(4) . . ?
N6 C32 H32 118.4 . . ?
C33 C32 H32 118.4 . . ?
C32 C33 C34 117.8(4) . . ?
C32 C33 H33 121.1 . . ?
C34 C33 H33 121.1 . . ?
C35 C34 C33 119.5(4) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.2(4) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
N6 C36 C35 119.8(3) . . ?
N6 C36 C37 113.8(3) . . ?
C35 C36 C37 126.3(3) . . ?
C38 C37 C42 122.1(3) . . ?
C38 C37 C36 122.3(3) . . ?
C42 C37 C36 115.5(3) . . ?
C39 C38 C37 118.8(4) . . ?
C39 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
C40 C39 C38 120.0(4) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 121.0(4) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C40 C41 C42 120.7(4) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C37 117.3(3) . . ?
C41 C42 Ir1 128.0(3) . . ?
C37 C42 Ir1 114.1(2) . . ?
F2 P1 F4 90.0(2) . . ?
F2 P1 F3 90.04(19) . . ?
F4 P1 F3 179.49(17) . . ?
F2 P1 F5 91.42(15) . . ?
F4 P1 F5 88.63(17) . . ?
F3 P1 F5 91.88(18) . . ?
F2 P1 F1 88.50(16) . . ?
F4 P1 F1 89.97(16) . . ?
F3 P1 F1 89.52(17) . . ?
F5 P1 F1 178.60(17) . . ?
F2 P1 F6 178.8(2) . . ?
F4 P1 F6 91.20(19) . . ?
F3 P1 F6 88.80(17) . . ?
F5 P1 F6 88.63(15) . . ?
F1 P1 F6 91.48(16) . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O1 C44 C43 110.1(5) . . ?
O1 C44 H44A 109.6 . . ?
C43 C44 H44A 109.6 . . ?
O1 C44 H44B 109.6 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
C44 O1 C45 113.0(6) . . ?
C46 C45 O1 105.3(8) . . ?
C46 C45 H45A 110.7 . . ?
O1 C45 H45A 110.7 . . ?
C46 C45 H45B 110.7 . . ?
O1 C45 H45B 110.7 . . ?
H45A C45 H45B 108.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

_refine_diff_density_max         0.891
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.104



####################################################################### 
# 
# 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_cp2i
_database_code_depnum_ccdc_archive 'CCDC 1980619'
loop_
_audit_author_name
_audit_author_address
'Nathalie Kyritsakas'
;CNRS
France
;
_audit_update_record             
;
2021-10-05 deposited with the CCDC.	2021-10-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_cp2i                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.889 Why?
RESPONSE: Crystals were poorly diffracting. Our detector did not allow to collect more data. Data collection strategy is not optimal due to the age of the diffractometer.
;
_vrf_PLAT911_cp2i                
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        916 Report
RESPONSE: Crystals were poorly diffracting. Our detector did not allow to collect more data. Data collection strategy is not optimal due to the age of the diffractometer.
;
# Added during the CSD deposition process: Tuesday 05 October 2021 11:10 AM
# end Validation Reply Form

_audit_creation_date             2020-10-20
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2020.10.13 svn.r053cc71d for OlexSys, GUI svn.r5830)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C42 H28 Cd1.459 Cl1.939 F2 I2.45 Ir N6, C H Cl3'
_chemical_formula_sum            'C43 H29 Cd1.46 Cl4.94 F2 I2.45 Ir N6'
_chemical_formula_weight         1510.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
I I -0.4742 1.8119 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7057(2)
_cell_length_b                   14.5895(4)
_cell_length_c                   17.6961(4)
_cell_angle_alpha                91.3200(10)
_cell_angle_beta                 105.8290(10)
_cell_angle_gamma                106.9280(10)
_cell_volume                     2291.98(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.
_cell_measurement_theta_min      2.5
_shelx_estimated_absorpt_T_max   0.732
_shelx_estimated_absorpt_T_min   0.665
_exptl_absorpt_coefficient_mu    5.557
_exptl_absorpt_correction_T_max  0.731
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.188
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.889
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17100
_diffrn_reflns_point_group_measured_fraction_full 0.889
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.294
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7140
_reflns_number_total             8629
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         1.557
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     826
_refine_ls_number_reflns         8629
_refine_ls_number_restraints     448
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0452P)²+5.0807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0933
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C100-Cl2 = Cl3-C100 = C100-Cl4
 1.74 with sigma of 0.02
 C25-C26 = C37-C36
 1.54 with sigma of 0.02
 Ir1-C36 = Ir1-C32
 2.84 with sigma of 0.02
 C100-Cl4 \\sim C43-Cl4A
 with sigma of 0.02
 C100-Cl2 \\sim C43-Cl2A
 with sigma of 0.02
 Cl2-Cl3 \\sim Cl2A-Cl3A
 with sigma of 0.04
 Cl2-Cl4 \\sim Cl2A-Cl4A
 with sigma of 0.04
 Cl3-Cl4 \\sim Cl3A-Cl4A
 with sigma of 0.04
 C100-Cl3 \\sim C43-Cl3A
 with sigma of 0.02
3. Restrained planarity
 N6, C32, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C100) \\sim Ueq, Uanis(C43) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(I3) = Uanis(Cl5)
Uanis(I1) = Uanis(Cl6)
5. Rigid body (RIGU) restrains
 C22A, N5A, C21A, C25A, C39A, C24A, C23A, C38A, C40A, C37A, C41A, C42A, F3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C32A, N6A, C36A, C33A, C28A, C35A, C34A, C27A, C29A, C26A, C30A, C31A, F2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C100, Cl2, Cl3, Cl4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C37, N6, C32, C36, C33, C35, C34, C38, C42, C39, C41, C40, F4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C28, N5, C21, C25, C22, C24, C26, C23, C27, C31, C30, C29, F1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C43, Cl2A, Cl3A, Cl4A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(Cl6)=1-FVAR(1)
 Sof(I1)=FVAR(1)
 Fixed Sof: N5(0.54) C21(0.54) H21(0.54) C22(0.54) H22(0.54) C23(0.54)
 H23(0.54) C24(0.54) H24(0.54) C25(0.54) C26(0.54) C27(0.54) C28(0.54)
 H28(0.54) C29(0.54) C30(0.54) H30(0.54) C31(0.54) H31(0.54) N6(0.54) C32(0.54)
 H32(0.54) C33(0.54) H33(0.54) C34(0.54) H34(0.54) C35(0.54) H35(0.54)
 C36(0.54) C37(0.54) C38(0.54) C39(0.54) H39(0.54) C40(0.54) C41(0.54)
 H41(0.54) C42(0.54) H42(0.54) N6A(0.46) C32A(0.46) C33A(0.46) H33A(0.46)
 C34A(0.46) H34A(0.46) C35A(0.46) H35A(0.46) C36A(0.46) H36A(0.46) C28A(0.46)
 C27A(0.46) C26A(0.46) H26A(0.46) C31A(0.46) C30A(0.46) H30A(0.46) C29A(0.46)
 H29A(0.46) N5A(0.46) C21A(0.46) C22A(0.46) H22A(0.46) C23A(0.46) H23A(0.46)
 C24A(0.46) H24A(0.46) C25A(0.46) H25A(0.46) I3(0.54) C37A(0.46) H37A(0.46)
 C38A(0.46) C39A(0.46) C40A(0.46) H40A(0.46) C41A(0.46) H41A(0.46) C42A(0.46)
 C100(0.54) H100(0.54) Cl2(0.54) Cl3(0.54) Cl4(0.54) C43(0.46) H43(0.46)
 Cl2A(0.46) Cl3A(0.46) Cl4A(0.46) F1(0.54) F4(0.54) F3(0.46) F2(0.46)
7.a Ternary CH refined with riding coordinates:
 C100(H100), C43(H43)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C7(H7), C9(H9), C10(H10), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
 C35(H35), C39(H39), C41(H41), C42(H42), C33A(H33A), C34A(H34A), C35A(H35A),
 C36A(H36A), C26A(H26A), C30A(H30A), C29A(H29A), C22A(H22A), C23A(H23A),
 C24A(H24A), C25A(H25A), C37A(H37A), C40A(H40A), C41A(H41A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cd2 Cd 1.500000 1.000000 0.000000 0.0348(3) Uani 0.917(3) 2 d S . . . .
N1 N 0.0464(6) 0.3337(4) 0.1598(4) 0.0401(14) Uani 1 1 d . . . . .
C1 C 0.0841(9) 0.2975(5) 0.2280(4) 0.0456(18) Uani 1 1 d . . . . .
H1 H 0.008872 0.248294 0.241516 0.055 Uiso 1 1 calc R U . . .
C2 C 0.2238(10) 0.3275(5) 0.2788(4) 0.052(2) Uani 1 1 d . . . . .
H2 H 0.245692 0.300915 0.327524 0.062 Uiso 1 1 calc R U . . .
C3 C 0.3370(8) 0.3986(5) 0.2589(4) 0.0409(17) Uani 1 1 d . . . . .
H3 H 0.437672 0.418462 0.292407 0.049 Uiso 1 1 calc R U . . .
C4 C 0.2991(7) 0.4387(4) 0.1902(4) 0.0314(14) Uani 1 1 d . . . . .
C5 C 0.1521(7) 0.4040(5) 0.1424(4) 0.0357(15) Uani 1 1 d . . . . .
H5 H 0.125022 0.431716 0.094671 0.043 Uiso 1 1 calc R U . . .
C6 C 0.4117(7) 0.5171(4) 0.1664(4) 0.0298(13) Uani 1 1 d . . . . .
C7 C 0.5272(7) 0.5810(4) 0.2240(4) 0.0278(13) Uani 1 1 d . . . . .
H7 H 0.532669 0.572833 0.277682 0.033 Uiso 1 1 calc R U . . .
N2 N 0.6326(6) 0.6542(3) 0.2083(3) 0.0291(11) Uani 1 1 d . . . . .
C8 C 0.6281(7) 0.6653(4) 0.1327(3) 0.0250(12) Uani 1 1 d . . . . .
C9 C 0.5146(7) 0.6047(4) 0.0719(4) 0.0308(14) Uani 1 1 d . . . . .
H9 H 0.512748 0.613781 0.018715 0.037 Uiso 1 1 calc R U . . .
C10 C 0.4038(7) 0.5309(4) 0.0877(4) 0.0297(13) Uani 1 1 d . . . . .
H10 H 0.323580 0.490275 0.045835 0.036 Uiso 1 1 calc R U . . .
C11 C 0.7501(7) 0.7477(4) 0.1209(4) 0.0275(13) Uani 1 1 d . . . . .
N3 N 0.8403(6) 0.8059(4) 0.1873(3) 0.0312(12) Uani 1 1 d . . . . .
C12 C 0.9540(7) 0.8809(4) 0.1822(4) 0.0312(14) Uani 1 1 d . . . . .
H12 H 1.014842 0.922377 0.228991 0.037 Uiso 1 1 calc R U . . .
C13 C 0.9877(7) 0.9013(4) 0.1125(4) 0.0298(14) Uani 1 1 d . . . . .
C14 C 0.8971(7) 0.8406(5) 0.0451(4) 0.0323(14) Uani 1 1 d . . . . .
H14 H 0.918768 0.851107 -0.003788 0.039 Uiso 1 1 calc R U . . .
C15 C 0.7760(7) 0.7652(4) 0.0482(4) 0.0310(14) Uani 1 1 d . . . . .
H15 H 0.710651 0.725500 0.001325 0.037 Uiso 1 1 calc R U . . .
C16 C 1.1237(7) 0.9809(4) 0.1137(4) 0.0306(14) Uani 1 1 d . . . . .
C17 C 1.2186(8) 0.9664(4) 0.0725(4) 0.0374(16) Uani 1 1 d . . . . .
H17 H 1.191934 0.905647 0.042592 0.045 Uiso 1 1 calc R U . . .
N4 N 1.3465(7) 1.0336(4) 0.0726(3) 0.0384(13) Uani 1 1 d . . . . .
C18 C 1.3827(8) 1.1183(5) 0.1142(4) 0.0379(16) Uani 1 1 d . . . . .
H18 H 1.472007 1.166712 0.113220 0.045 Uiso 1 1 calc R U . . .
C19 C 1.2984(8) 1.1399(5) 0.1585(4) 0.0372(16) Uani 1 1 d . . . . .
H19 H 1.329311 1.201156 0.188283 0.045 Uiso 1 1 calc R U . . .
C20 C 1.1659(8) 1.0696(5) 0.1587(4) 0.0367(16) Uani 1 1 d . . . . .
H20 H 1.105096 1.081972 0.189133 0.044 Uiso 1 1 calc R U . . .
N5 N 0.658(4) 0.842(3) 0.2859(18) 0.038(5) Uani 0.54 1 d . . P A 1
C21 C 0.5157(16) 0.8178(10) 0.2493(8) 0.044(3) Uani 0.54 1 d . . P A 1
H21 H 0.469331 0.756519 0.218833 0.053 Uiso 0.54 1 calc R U P A 1
C22 C 0.425(2) 0.8774(11) 0.2519(10) 0.051(3) Uani 0.54 1 d . . P A 1
H22 H 0.320094 0.856939 0.225317 0.061 Uiso 0.54 1 calc R U P A 1
C23 C 0.496(2) 0.9655(14) 0.2943(14) 0.070(5) Uani 0.54 1 d . . P A 1
H23 H 0.438449 1.006969 0.299233 0.084 Uiso 0.54 1 calc R U P A 1
C24 C 0.642(2) 0.9947(12) 0.3288(11) 0.070(4) Uani 0.54 1 d . . P A 1
H24 H 0.688922 1.057947 0.355799 0.083 Uiso 0.54 1 calc R U P A 1
C25 C 0.7312(15) 0.9346(10) 0.3266(8) 0.047(3) Uani 0.54 1 d D . P A 1
I1 I -0.10307(7) 0.34127(4) -0.06094(3) 0.0437(2) Uani 0.910(2) 1 d . . P B 5
C26 C 0.8976(17) 0.9543(10) 0.3654(9) 0.046(3) Uani 0.54 1 d D . P A 1
C27 C 0.953(3) 0.876(2) 0.3622(18) 0.035(5) Uani 0.54 1 d . . P A 1
C28 C 1.098(2) 0.8859(13) 0.3979(10) 0.048(3) Uani 0.54 1 d . . P A 1
H28 H 1.134372 0.832076 0.398133 0.057 Uiso 0.54 1 calc R U P A 1
C29 C 1.196(2) 0.9769(15) 0.4350(10) 0.059(4) Uani 0.54 1 d . . P A 1
C30 C 1.136(3) 1.0563(18) 0.4384(16) 0.068(5) Uani 0.54 1 d . . P A 1
H30 H 1.199558 1.117765 0.464735 0.082 Uiso 0.54 1 calc R U P A 1
C31 C 0.992(2) 1.0417(12) 0.4042(10) 0.070(4) Uani 0.54 1 d . . P A 1
H31 H 0.952258 1.093605 0.406520 0.083 Uiso 0.54 1 calc R U P A 1
I2 I -0.31883(6) 0.38188(3) 0.15012(3) 0.04528(13) Uani 1 1 d . . . . .
N6 N 0.9379(14) 0.6772(9) 0.3051(8) 0.031(3) Uani 0.54 1 d . . P A 1
C32 C 1.0251(12) 0.6768(8) 0.2606(7) 0.043(3) Uani 0.54 1 d D . P A 1
H32 H 1.022305 0.715964 0.218382 0.052 Uiso 0.54 1 calc R U P A 1
C33 C 1.1238(18) 0.6201(12) 0.2728(9) 0.059(4) Uani 0.54 1 d . . P A 1
H33 H 1.184545 0.619700 0.238852 0.071 Uiso 0.54 1 calc R U P A 1
C34 C 1.129(3) 0.5652(17) 0.3357(13) 0.080(6) Uani 0.54 1 d . . P A 1
H34 H 1.195565 0.527364 0.347547 0.097 Uiso 0.54 1 calc R U P A 1
C35 C 1.034(2) 0.5679(16) 0.3800(10) 0.091(6) Uani 0.54 1 d . . P A 1
H35 H 1.033461 0.529245 0.422411 0.109 Uiso 0.54 1 calc R U P A 1
C36 C 0.9406(17) 0.6243(11) 0.3655(8) 0.053(3) Uani 0.54 1 d D . P A 1
Cd1 Cd -0.20650(6) 0.27413(3) 0.06535(3) 0.03680(13) Uani 1 1 d . . . . .
C37 C 0.8335(17) 0.6311(11) 0.4111(8) 0.051(3) Uani 0.54 1 d D . P A 1
C38 C 0.754(2) 0.6955(13) 0.3840(10) 0.030(3) Uani 0.54 1 d . . P A 1
C39 C 0.6539(18) 0.7085(10) 0.4210(8) 0.041(2) Uani 0.54 1 d . . P A 1
H39 H 0.600015 0.753098 0.405345 0.049 Uiso 0.54 1 calc R U P A 1
C40 C 0.634(2) 0.6524(14) 0.4842(10) 0.051(3) Uani 0.54 1 d . . P A 1
C41 C 0.707(3) 0.5896(19) 0.5097(15) 0.081(7) Uani 0.54 1 d . . P A 1
H41 H 0.687495 0.552832 0.551259 0.097 Uiso 0.54 1 calc R U P A 1
C42 C 0.814(2) 0.5793(15) 0.4741(10) 0.080(5) Uani 0.54 1 d . . P A 1
H42 H 0.871934 0.537554 0.492452 0.096 Uiso 0.54 1 calc R U P A 1
N6A N 0.975(2) 0.7029(12) 0.3186(11) 0.029(2) Uani 0.46 1 d . . P A 2
C32A C 1.1086(17) 0.7552(11) 0.3671(8) 0.037(3) Uani 0.46 1 d . . P A 2
C33A C 1.225(2) 0.7157(14) 0.3851(12) 0.062(5) Uani 0.46 1 d . . P A 2
H33A H 1.319479 0.751665 0.420709 0.074 Uiso 0.46 1 calc R U P A 2
C34A C 1.207(2) 0.6282(16) 0.3532(13) 0.069(6) Uani 0.46 1 d . . P A 2
H34A H 1.288387 0.602148 0.365812 0.082 Uiso 0.46 1 calc R U P A 2
C35A C 1.067(2) 0.5739(15) 0.3008(14) 0.058(5) Uani 0.46 1 d . . P A 2
H35A H 1.052903 0.511776 0.276362 0.069 Uiso 0.46 1 calc R U P A 2
C36A C 0.9527(19) 0.6143(11) 0.2864(10) 0.047(4) Uani 0.46 1 d . . P A 2
H36A H 0.855828 0.578479 0.252996 0.056 Uiso 0.46 1 calc R U P A 2
Ir1 Ir 0.80034(3) 0.76257(2) 0.29463(2) 0.02845(8) Uani 1 1 d D . . . .
C28A C 1.116(2) 0.8533(12) 0.3907(11) 0.038(3) Uani 0.46 1 d . . P A 2
C27A C 0.976(3) 0.873(3) 0.367(2) 0.040(8) Uani 0.46 1 d . . P A 2
C26A C 0.980(2) 0.9673(12) 0.3891(10) 0.046(4) Uani 0.46 1 d . . P A 2
H26A H 0.890313 0.985022 0.377695 0.056 Uiso 0.46 1 calc R U P A 2
C31A C 1.120(3) 1.0343(17) 0.429(2) 0.063(8) Uani 0.46 1 d . . P A 2
C30A C 1.245(3) 1.0185(16) 0.4527(15) 0.069(6) Uani 0.46 1 d . . P A 2
H30A H 1.333730 1.068110 0.480835 0.082 Uiso 0.46 1 calc R U P A 2
C29A C 1.247(2) 0.9230(13) 0.4358(11) 0.058(4) Uani 0.46 1 d . . P A 2
H29A H 1.337042 0.906896 0.455266 0.069 Uiso 0.46 1 calc R U P A 2
Cl1 Cl 1.46574(18) 0.83167(10) 0.04517(10) 0.0348(4) Uani 1 1 d . . . . .
N5A N 0.650(4) 0.837(3) 0.296(2) 0.030(3) Uani 0.46 1 d . . P A 2
C21A C 0.5644(17) 0.8091(10) 0.3495(8) 0.036(2) Uani 0.46 1 d . . P A 2
C22A C 0.454(2) 0.8531(14) 0.3512(11) 0.056(4) Uani 0.46 1 d . . P A 2
H22A H 0.402948 0.840489 0.390483 0.068 Uiso 0.46 1 calc R U P A 2
C23A C 0.420(3) 0.9123(18) 0.2979(12) 0.058(4) Uani 0.46 1 d . . P A 2
H23A H 0.338006 0.936102 0.295524 0.070 Uiso 0.46 1 calc R U P A 2
C24A C 0.505(2) 0.9393(17) 0.2458(11) 0.054(4) Uani 0.46 1 d . . P A 2
H24A H 0.488081 0.985851 0.210786 0.064 Uiso 0.46 1 calc R U P A 2
C25A C 0.6138(18) 0.8973(11) 0.2461(9) 0.039(3) Uani 0.46 1 d . . P A 2
H25A H 0.666469 0.912516 0.207734 0.047 Uiso 0.46 1 calc R U P A 2
I3 I -0.2219(4) 0.0943(3) 0.1354(2) 0.0389(5) Uani 0.54 1 d . . P B 1
C37A C 0.789(2) 0.6549(10) 0.4427(8) 0.039(3) Uani 0.46 1 d . . P A 2
H37A H 0.875433 0.638107 0.439911 0.046 Uiso 0.46 1 calc R U P A 2
C38A C 0.740(3) 0.7172(14) 0.3952(13) 0.030(3) Uani 0.46 1 d . . P A 2
C39A C 0.608(2) 0.7417(12) 0.4020(10) 0.040(3) Uani 0.46 1 d . . P A 2
C40A C 0.539(2) 0.7033(12) 0.4587(10) 0.050(3) Uani 0.46 1 d . . P A 2
H40A H 0.458251 0.721831 0.467158 0.060 Uiso 0.46 1 calc R U P A 2
C41A C 0.595(3) 0.6364(16) 0.5028(13) 0.053(4) Uani 0.46 1 d . . P A 2
H41A H 0.543825 0.605480 0.538506 0.063 Uiso 0.46 1 calc R U P A 2
C42A C 0.709(3) 0.6150(16) 0.4974(11) 0.047(4) Uani 0.46 1 d . . P A 2
C100 C 0.7179(16) 0.2955(11) 0.3494(11) 0.085(6) Uani 0.54 1 d D U P C 1
H100 H 0.705371 0.293144 0.291289 0.102 Uiso 0.54 1 calc R U P C 1
Cl2 Cl 0.7354(8) 0.4126(5) 0.3897(4) 0.0961(17) Uani 0.54 1 d D . P C 1
Cl3 Cl 0.8786(12) 0.2739(7) 0.3984(9) 0.175(5) Uani 0.54 1 d D . P C 1
Cl4 Cl 0.5581(13) 0.2178(7) 0.3689(8) 0.115(3) Uani 0.54 1 d D . P C 1
Cl5 Cl -0.2427(12) 0.0960(9) 0.1213(6) 0.0389(5) Uani 0.849(7) 1 d . . . B 4
Cl6 Cl -0.185(3) 0.2917(18) -0.0607(13) 0.0437(2) Uani 0.090(2) 1 d . . P B 6
C43 C 0.705(2) 0.2411(18) 0.3387(15) 0.112(10) Uani 0.46 1 d D U P D 2
H43 H 0.691597 0.244608 0.280900 0.134 Uiso 0.46 1 calc R U P D 2
Cl2A Cl 0.7308(19) 0.3524(10) 0.3909(10) 0.195(6) Uani 0.46 1 d D . P D 2
Cl3A Cl 0.8579(16) 0.2124(12) 0.3850(7) 0.170(5) Uani 0.46 1 d D . P D 2
Cl4A Cl 0.5385(18) 0.1724(12) 0.3600(13) 0.199(7) Uani 0.46 1 d D . P D 2
F1 F 1.3387(12) 0.9930(9) 0.4681(6) 0.086(3) Uani 0.54 1 d . . P A 1
F4 F 0.5357(12) 0.6606(8) 0.5208(6) 0.070(3) Uani 0.54 1 d . . P A 1
F3 F 0.7629(15) 0.5563(9) 0.5457(7) 0.075(3) Uani 0.46 1 d . . P A 2
F2 F 1.1123(13) 1.1261(7) 0.4454(7) 0.076(3) Uani 0.46 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd2 N4 2.356(5) . ?
Cd2 N4 2.356(5) 2_875 ?
Cd2 Cl1 2.5574(15) 2_875 ?
Cd2 Cl1 2.5575(15) . ?
Cd2 I3 3.013(3) 1_765 ?
Cd2 I3 3.013(3) 2_665 ?
Cd2 Cl5 2.776(9) 2_665 ?
Cd2 Cl5 2.776(9) 1_765 ?
N1 C1 1.331(9) . ?
N1 C5 1.332(8) . ?
N1 Cd1 2.454(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.345(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.404(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.367(9) . ?
C4 C5 1.382(9) . ?
C4 C6 1.491(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.375(8) . ?
C6 C10 1.397(9) . ?
C7 H7 0.9500 . ?
C7 N2 1.339(8) . ?
N2 C8 1.342(7) . ?
N2 Ir1 2.125(5) . ?
C8 C9 1.377(8) . ?
C8 C11 1.486(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(9) . ?
C10 H10 0.9500 . ?
C11 N3 1.351(8) . ?
C11 C15 1.393(8) . ?
N3 C12 1.334(8) . ?
N3 Ir1 2.115(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(8) . ?
C13 C14 1.381(9) . ?
C13 C16 1.477(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.370(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(9) . ?
C16 C20 1.393(8) . ?
C17 H17 0.9500 . ?
C17 N4 1.340(8) . ?
N4 C18 1.326(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.368(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(9) . ?
C20 H20 0.9500 . ?
N5 C21 1.29(4) . ?
N5 C25 1.41(4) . ?
N5 Ir1 2.02(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.41(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.36(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.32(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.40(2) . ?
C25 C26 1.509(15) . ?
I1 Cd1 2.7773(8) . ?
C26 C27 1.41(3) . ?
C26 C31 1.37(2) . ?
C27 C28 1.34(3) . ?
C27 Ir1 1.97(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.41(2) . ?
C29 C30 1.45(4) . ?
C29 F1 1.30(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.31(3) . ?
C31 H31 0.9500 . ?
I2 Cd1 2.7733(7) . ?
N6 C32 1.31(2) . ?
N6 C36 1.332(19) . ?
N6 Ir1 2.052(16) . ?
C32 H32 0.9500 . ?
C32 C33 1.416(19) . ?
C33 H33 0.9500 . ?
C33 C34 1.38(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.37(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.38(2) . ?
C36 C37 1.501(15) . ?
Cd1 Cl1 2.7301(17) 2_665 ?
Cd1 I3 2.909(4) . ?
Cd1 Cl5 2.764(12) . ?
Cd1 Cl6 2.31(2) . ?
C37 C38 1.40(2) . ?
C37 C42 1.39(2) . ?
C38 C39 1.36(2) . ?
C38 Ir1 1.967(17) . ?
C39 H39 0.9500 . ?
C39 C40 1.42(2) . ?
C40 C41 1.33(3) . ?
C40 F4 1.32(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.39(3) . ?
C42 H42 0.9500 . ?
N6A C32A 1.34(2) . ?
N6A C36A 1.33(2) . ?
N6A Ir1 2.07(2) . ?
C32A C33A 1.38(2) . ?
C32A C28A 1.46(2) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.33(3) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.41(3) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.37(3) . ?
C36A H36A 0.9500 . ?
Ir1 C27A 2.06(3) . ?
Ir1 N5A 2.07(4) . ?
Ir1 C38A 2.09(2) . ?
C28A C27A 1.43(3) . ?
C28A C29A 1.39(2) . ?
C27A C26A 1.40(4) . ?
C26A H26A 0.9500 . ?
C26A C31A 1.40(3) . ?
C31A C30A 1.26(4) . ?
C31A F2 1.39(3) . ?
C30A H30A 0.9500 . ?
C30A C29A 1.42(3) . ?
C29A H29A 0.9500 . ?
N5A C21A 1.41(4) . ?
N5A C25A 1.31(4) . ?
C21A C22A 1.41(2) . ?
C21A C39A 1.44(2) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.33(3) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.39(3) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.36(2) . ?
C25A H25A 0.9500 . ?
C37A H37A 0.9500 . ?
C37A C38A 1.35(2) . ?
C37A C42A 1.43(3) . ?
C38A C39A 1.46(3) . ?
C39A C40A 1.39(2) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.40(3) . ?
C41A H41A 0.9500 . ?
C41A C42A 1.27(4) . ?
C42A F3 1.34(3) . ?
C100 H100 1.0000 . ?
C100 Cl2 1.779(14) . ?
C100 Cl3 1.687(14) . ?
C100 Cl4 1.760(14) . ?
C43 H43 1.0000 . ?
C43 Cl2A 1.77(2) . ?
C43 Cl3A 1.663(19) . ?
C43 Cl4A 1.78(2) . ?

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
N4 Cd2 N4 180.0 . 2_875 ?
N4 Cd2 Cl1 91.86(14) 2_875 2_875 ?
N4 Cd2 Cl1 88.14(14) 2_875 . ?
N4 Cd2 Cl1 88.14(14) . 2_875 ?
N4 Cd2 Cl1 91.86(14) . . ?
N4 Cd2 I3 89.23(18) . 2_665 ?
N4 Cd2 I3 89.23(18) 2_875 1_765 ?
N4 Cd2 I3 90.77(18) . 1_765 ?
N4 Cd2 I3 90.77(18) 2_875 2_665 ?
N4 Cd2 Cl5 89.2(3) 2_875 1_765 ?
N4 Cd2 Cl5 90.8(3) 2_875 2_665 ?
N4 Cd2 Cl5 89.2(3) . 2_665 ?
N4 Cd2 Cl5 90.8(3) . 1_765 ?
Cl1 Cd2 Cl1 180.0 2_875 . ?
Cl1 Cd2 I3 85.84(9) 2_875 1_765 ?
Cl1 Cd2 I3 85.84(9) . 2_665 ?
Cl1 Cd2 I3 94.16(9) 2_875 2_665 ?
Cl1 Cd2 I3 94.16(9) . 1_765 ?
Cl1 Cd2 Cl5 97.2(2) . 1_765 ?
Cl1 Cd2 Cl5 82.8(2) . 2_665 ?
Cl1 Cd2 Cl5 82.8(2) 2_875 1_765 ?
Cl1 Cd2 Cl5 97.2(2) 2_875 2_665 ?
I3 Cd2 I3 180.00(19) 1_765 2_665 ?
C1 N1 C5 117.9(6) . . ?
C1 N1 Cd1 122.7(5) . . ?
C5 N1 Cd1 119.5(5) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(7) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.2(7) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.6(7) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 C5 117.9(6) . . ?
C3 C4 C6 121.8(6) . . ?
C5 C4 C6 120.3(6) . . ?
N1 C5 C4 123.4(6) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C7 C6 C4 119.2(6) . . ?
C7 C6 C10 117.6(6) . . ?
C10 C6 C4 123.2(5) . . ?
C6 C7 H7 118.2 . . ?
N2 C7 C6 123.5(6) . . ?
N2 C7 H7 118.2 . . ?
C7 N2 C8 118.9(5) . . ?
C7 N2 Ir1 124.8(4) . . ?
C8 N2 Ir1 116.2(4) . . ?
N2 C8 C9 120.8(5) . . ?
N2 C8 C11 115.2(5) . . ?
C9 C8 C11 123.9(5) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(6) . . ?
C10 C9 H9 119.8 . . ?
C6 C10 H10 120.7 . . ?
C9 C10 C6 118.7(6) . . ?
C9 C10 H10 120.7 . . ?
N3 C11 C8 115.2(5) . . ?
N3 C11 C15 120.5(6) . . ?
C15 C11 C8 124.2(5) . . ?
C11 N3 Ir1 116.2(4) . . ?
C12 N3 C11 119.2(5) . . ?
C12 N3 Ir1 124.4(4) . . ?
N3 C12 H12 118.4 . . ?
N3 C12 C13 123.3(6) . . ?
C13 C12 H12 118.4 . . ?
C12 C13 C14 117.4(6) . . ?
C12 C13 C16 119.4(6) . . ?
C14 C13 C16 123.1(6) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.5(6) . . ?
C15 C14 H14 119.8 . . ?
C11 C15 H15 120.5 . . ?
C14 C15 C11 119.1(6) . . ?
C14 C15 H15 120.5 . . ?
C17 C16 C13 119.4(5) . . ?
C17 C16 C20 117.7(6) . . ?
C20 C16 C13 122.8(6) . . ?
C16 C17 H17 118.4 . . ?
N4 C17 C16 123.2(6) . . ?
N4 C17 H17 118.4 . . ?
C17 N4 Cd2 120.1(4) . . ?
C18 N4 Cd2 121.8(4) . . ?
C18 N4 C17 118.1(5) . . ?
N4 C18 H18 118.2 . . ?
N4 C18 C19 123.6(6) . . ?
C19 C18 H18 118.2 . . ?
C18 C19 H19 120.9 . . ?
C18 C19 C20 118.2(6) . . ?
C20 C19 H19 120.9 . . ?
C16 C20 H20 120.4 . . ?
C19 C20 C16 119.2(6) . . ?
C19 C20 H20 120.4 . . ?
C21 N5 C25 119(3) . . ?
C21 N5 Ir1 129(2) . . ?
C25 N5 Ir1 112(2) . . ?
N5 C21 H21 118.1 . . ?
N5 C21 C22 124(2) . . ?
C22 C21 H21 118.1 . . ?
C21 C22 H22 121.7 . . ?
C23 C22 C21 116.5(17) . . ?
C23 C22 H22 121.7 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.4(18) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.6(16) . . ?
C25 C24 H24 119.2 . . ?
N5 C25 C26 113.9(18) . . ?
C24 C25 N5 117.4(19) . . ?
C24 C25 C26 128.7(13) . . ?
C27 C26 C25 116.1(16) . . ?
C31 C26 C25 123.6(14) . . ?
C31 C26 C27 120.2(18) . . ?
C26 C27 Ir1 112.3(16) . . ?
C28 C27 C26 120(2) . . ?
C28 C27 Ir1 127(2) . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.5(19) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 119.3(19) . . ?
F1 C29 C28 123.0(19) . . ?
F1 C29 C30 117.7(18) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 C29 118.6(19) . . ?
C31 C30 H30 120.7 . . ?
C26 C31 H31 118.9 . . ?
C30 C31 C26 122(2) . . ?
C30 C31 H31 118.9 . . ?
C32 N6 C36 120.4(15) . . ?
C32 N6 Ir1 124.7(12) . . ?
C36 N6 Ir1 114.8(11) . . ?
N6 C32 H32 118.8 . . ?
N6 C32 C33 122.5(15) . . ?
C33 C32 H32 118.8 . . ?
C32 C33 H33 121.0 . . ?
C34 C33 C32 118.0(17) . . ?
C34 C33 H33 121.0 . . ?
C33 C34 H34 121.5 . . ?
C35 C34 C33 117.0(18) . . ?
C35 C34 H34 121.5 . . ?
C34 C35 H35 118.7 . . ?
C34 C35 C36 122.7(17) . . ?
C36 C35 H35 118.7 . . ?
N6 C36 C35 119.5(14) . . ?
N6 C36 C37 114.7(12) . . ?
C35 C36 C37 125.9(13) . . ?
N1 Cd1 I1 92.75(14) . . ?
N1 Cd1 I2 92.10(14) . . ?
N1 Cd1 Cl1 165.58(14) . 2_665 ?
N1 Cd1 I3 84.74(15) . . ?
N1 Cd1 Cl5 89.5(2) . . ?
I2 Cd1 I1 122.02(2) . . ?
I2 Cd1 I3 107.22(11) . . ?
Cl1 Cd1 I1 86.46(4) 2_665 . ?
Cl1 Cd1 I2 100.53(4) 2_665 . ?
Cl1 Cd1 I3 84.89(7) 2_665 . ?
Cl1 Cd1 Cl5 80.02(18) 2_665 . ?
Cl5 Cd1 I2 108.2(3) . . ?
Cl6 Cd1 N1 108.4(7) . . ?
Cl6 Cd1 I2 127.1(5) . . ?
C38 C37 C36 113.5(12) . . ?
C42 C37 C36 124.2(14) . . ?
C42 C37 C38 122.4(14) . . ?
C37 C38 Ir1 115.8(10) . . ?
C39 C38 C37 119.0(15) . . ?
C39 C38 Ir1 125.2(13) . . ?
C38 C39 H39 121.4 . . ?
C38 C39 C40 117.2(17) . . ?
C40 C39 H39 121.4 . . ?
C41 C40 C39 124(2) . . ?
F4 C40 C39 119.7(18) . . ?
F4 C40 C41 116.1(17) . . ?
C40 C41 H41 120.7 . . ?
C40 C41 C42 119(2) . . ?
C42 C41 H41 120.7 . . ?
C37 C42 C41 118.5(19) . . ?
C37 C42 H42 120.7 . . ?
C41 C42 H42 120.7 . . ?
C32A N6A Ir1 118.3(13) . . ?
C36A N6A C32A 121.5(19) . . ?
C36A N6A Ir1 120.2(13) . . ?
N6A C32A C33A 119.0(16) . . ?
N6A C32A C28A 113.9(16) . . ?
C33A C32A C28A 127.0(15) . . ?
C32A C33A H33A 119.6 . . ?
C34A C33A C32A 120.9(17) . . ?
C34A C33A H33A 119.6 . . ?
C33A C34A H34A 119.9 . . ?
C33A C34A C35A 120(2) . . ?
C35A C34A H34A 119.9 . . ?
C34A C35A H35A 121.4 . . ?
C36A C35A C34A 117.3(17) . . ?
C36A C35A H35A 121.4 . . ?
N6A C36A C35A 121.2(17) . . ?
N6A C36A H36A 119.4 . . ?
C35A C36A H36A 119.4 . . ?
N3 Ir1 N2 76.91(19) . . ?
N5 Ir1 N2 90.5(10) . . ?
N5 Ir1 N3 90.5(8) . . ?
N5 Ir1 N6 177.3(10) . . ?
C27 Ir1 N2 171.5(9) . . ?
C27 Ir1 N3 95.8(9) . . ?
C27 Ir1 N5 85.3(13) . . ?
C27 Ir1 N6 96.4(8) . . ?
C27 Ir1 C38 94.1(11) . . ?
N6 Ir1 N2 88.2(3) . . ?
N6 Ir1 N3 91.5(5) . . ?
C38 Ir1 N2 93.6(6) . . ?
C38 Ir1 N3 168.3(5) . . ?
C38 Ir1 N5 96.7(10) . . ?
C38 Ir1 N6 81.1(6) . . ?
N6A Ir1 N2 100.2(5) . . ?
N6A Ir1 N3 91.6(5) . . ?
N6A Ir1 C38A 92.6(7) . . ?
C27A Ir1 N2 172.5(12) . . ?
C27A Ir1 N3 95.8(12) . . ?
C27A Ir1 N6A 78.1(9) . . ?
C27A Ir1 N5A 91.1(12) . . ?
C27A Ir1 C38A 88.2(14) . . ?
N5A Ir1 N2 91.3(9) . . ?
N5A Ir1 N3 96.4(12) . . ?
N5A Ir1 N6A 167.2(11) . . ?
N5A Ir1 C38A 79.9(13) . . ?
C38A Ir1 N2 99.2(7) . . ?
C38A Ir1 N3 174.7(7) . . ?
C27A C28A C32A 115(2) . . ?
C29A C28A C32A 124.1(18) . . ?
C29A C28A C27A 121(2) . . ?
C28A C27A Ir1 114(2) . . ?
C26A C27A Ir1 129.3(19) . . ?
C26A C27A C28A 116(2) . . ?
C27A C26A H26A 120.9 . . ?
C31A C26A C27A 118(2) . . ?
C31A C26A H26A 120.9 . . ?
C30A C31A C26A 127(2) . . ?
C30A C31A F2 119.0(19) . . ?
F2 C31A C26A 114(2) . . ?
C31A C30A H30A 121.4 . . ?
C31A C30A C29A 117(2) . . ?
C29A C30A H30A 121.4 . . ?
C28A C29A C30A 120(2) . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
Cd2 Cl1 Cd1 101.60(6) . 2_665 ?
C21A N5A Ir1 115(2) . . ?
C25A N5A Ir1 126(3) . . ?
C25A N5A C21A 118(3) . . ?
N5A C21A C39A 115(2) . . ?
C22A C21A N5A 118(2) . . ?
C22A C21A C39A 125.9(14) . . ?
C21A C22A H22A 119.8 . . ?
C23A C22A C21A 120.4(16) . . ?
C23A C22A H22A 119.8 . . ?
C22A C23A H23A 120.0 . . ?
C22A C23A C24A 120.0(18) . . ?
C24A C23A H23A 120.0 . . ?
C23A C24A H24A 120.8 . . ?
C25A C24A C23A 118.4(18) . . ?
C25A C24A H24A 120.8 . . ?
N5A C25A C24A 124(2) . . ?
N5A C25A H25A 118.0 . . ?
C24A C25A H25A 118.0 . . ?
Cd1 I3 Cd2 87.57(7) . 1_345 ?
C38A C37A H37A 120.7 . . ?
C38A C37A C42A 118.6(19) . . ?
C42A C37A H37A 120.7 . . ?
C37A C38A Ir1 127.2(14) . . ?
C37A C38A C39A 118.8(19) . . ?
C39A C38A Ir1 112.7(13) . . ?
C21A C39A C38A 114.9(15) . . ?
C40A C39A C21A 125.5(16) . . ?
C40A C39A C38A 119.5(18) . . ?
C39A C40A H40A 121.3 . . ?
C39A C40A C41A 117(2) . . ?
C41A C40A H40A 121.3 . . ?
C40A C41A H41A 118.3 . . ?
C42A C41A C40A 123(2) . . ?
C42A C41A H41A 118.3 . . ?
C41A C42A C37A 122(2) . . ?
C41A C42A F3 120.0(19) . . ?
F3 C42A C37A 118(2) . . ?
Cl2 C100 H100 111.1 . . ?
Cl3 C100 H100 111.1 . . ?
Cl3 C100 Cl2 105.2(9) . . ?
Cl3 C100 Cl4 112.7(11) . . ?
Cl4 C100 H100 111.1 . . ?
Cl4 C100 Cl2 105.5(8) . . ?
Cd1 Cl5 Cd2 95.4(3) . 1_345 ?
Cl2A C43 H43 113.3 . . ?
Cl2A C43 Cl4A 98.4(13) . . ?
Cl3A C43 H43 113.3 . . ?
Cl3A C43 Cl2A 103.3(14) . . ?
Cl3A C43 Cl4A 114.0(16) . . ?
Cl4A C43 H43 113.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_[ir(dfppy)2(l1)][pf6]
_database_code_depnum_ccdc_archive 'CCDC 1980620'
loop_
_audit_author_name
_audit_author_address
'Nathalie Kyritsakas'
;CNRS
France
;
_audit_update_record             
;
2021-10-05 deposited with the CCDC.	2021-10-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_[ir(dfppy)2(l1)][pf6] 
;
PROBLEM: Check Calcd Resid. Dens.  0.84A   From Ir2             3.14 eA-3
RESPONSE: Despite several data acquisition, it was not possible to discard the residual electronic density located close to the heavy atom (Ir) even with appropriate absorption corrections.
;
# Added during the CSD deposition process: Tuesday 05 October 2021 10:27 AM
# end Validation Reply Form

_audit_creation_date             2021-07-22
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6225)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C42 H26 F4 Ir N6), 2(F6 P), C4 H10 O'
_chemical_formula_sum            'C88 H62 F20 Ir2 N12 O P2'
_chemical_formula_weight         2129.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   22.6153(5)
_cell_length_b                   11.2357(3)
_cell_length_c                   31.8105(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.9120(10)
_cell_angle_gamma                90
_cell_volume                     8064.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1540
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.
_cell_measurement_theta_min      2.5
_shelx_estimated_absorpt_T_max   0.725
_shelx_estimated_absorpt_T_min   0.703
_exptl_absorpt_coefficient_mu    3.441
_exptl_absorpt_correction_T_max  0.725
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4184
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            139161
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.500
_diffrn_reflns_theta_min         2.105
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16693
_reflns_number_total             22267
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         3.009
_refine_diff_density_min         -1.410
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1183
_refine_ls_number_reflns         22267
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0387P)²+13.5543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0991
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{N1, C1A}
{C4, N13}
3. Uiso/Uaniso restraints and constraints
C16A \\sim C16: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C16) \\sim Ueq, Uanis(C16A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N1) = Uanis(C1A)
Uanis(C4) = Uanis(N13)
4. Others
 Sof(C16A)=Sof(C20A)=Sof(H20A)=Sof(C19A)=Sof(H19A)=Sof(C18A)=Sof(H18A)=
 Sof(N4A)=Sof(C17A)=Sof(H17A)=1-FVAR(1)
 Sof(C16)=Sof(C17)=Sof(H17)=Sof(N4)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=
 Sof(C20)=Sof(H20)=FVAR(1)
 Fixed Sof: N1(0.33333) C4(0.33333) H4(0.33333) C1A(0.66666) H1A(0.66666)
 N13(0.66666)
5.a Secondary CH2 refined with riding coordinates:
 C86(H86A,H86B), C87(H87A,H87B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C28(H28), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35),
 C39(H39), C41(H41), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49), C51(H51),
  C52(H52), C54(H54), C56(H56), C57(H57), C59(H59), C60(H60), C61(H61),
 C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C70(H70), C72(H72), C74(H74),
  C75(H75), C76(H76), C77(H77), C81(H81), C83(H83), C20A(H20A), C19A(H19A),
 C18A(H18A), C17A(H17A), C1A(H1A)
5.c Idealised Me refined as rotating group:
 C85(H85A,H85B,H85C), C88(H88A,H88B,H88C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Ir1 Ir 0.49206(2) 0.05195(2) 0.17114(2) 0.03227(5) Uani 1 1 d . . . . .
C1 C 0.47299(19) -0.3656(4) 0.26523(13) 0.0376(10) Uani 1 1 d . . . . .
C2 C 0.4492(3) -0.4367(5) 0.29449(19) 0.0608(15) Uani 1 1 d . . . . .
H2 H 0.419235 -0.406174 0.311073 0.073 Uiso 1 1 calc R U . A 3
N1 N 0.4683(3) -0.5529(5) 0.30015(19) 0.0682(15) Uani 0.3333 1 d . . P B 3
C3 C 0.5111(3) -0.5939(5) 0.27556(19) 0.0608(15) Uani 1 1 d . . . . .
H3 H 0.523298 -0.674470 0.278622 0.073 Uiso 1 1 calc R U . B 3
C4 C 0.5360(3) -0.5277(5) 0.24806(19) 0.0835(19) Uani 0.3333 1 d . . P B 3
H4 H 0.566619 -0.557721 0.232036 0.100 Uiso 0.3333 1 calc R U P B 3
C5 C 0.5165(3) -0.4167(5) 0.2435(2) 0.0734(19) Uani 1 1 d . . . . .
H5 H 0.534424 -0.368561 0.223300 0.088 Uiso 1 1 calc R U . B 3
C6 C 0.45172(19) -0.2421(4) 0.25678(14) 0.0376(10) Uani 1 1 d . . . . .
C7 C 0.47606(18) -0.1703(4) 0.22728(13) 0.0353(9) Uani 1 1 d . . . . .
H7 H 0.507166 -0.202210 0.212112 0.042 Uiso 1 1 calc R U . . .
N2 N 0.45865(15) -0.0584(3) 0.21866(11) 0.0336(7) Uani 1 1 d . . . . .
C8 C 0.41472(19) -0.0114(4) 0.23989(13) 0.0367(9) Uani 1 1 d . . . . .
C9 C 0.3865(2) -0.0796(5) 0.26851(16) 0.0504(13) Uani 1 1 d . . . . .
H9 H 0.354220 -0.047227 0.282294 0.061 Uiso 1 1 calc R U . . .
C10 C 0.4049(2) -0.1938(5) 0.27720(17) 0.0512(13) Uani 1 1 d . . . . .
H10 H 0.385556 -0.239983 0.297195 0.061 Uiso 1 1 calc R U . . .
C11 C 0.39998(18) 0.1131(4) 0.23053(13) 0.0370(10) Uani 1 1 d . . . . .
N3 N 0.42605(15) 0.1616(3) 0.19771(10) 0.0337(8) Uani 1 1 d . . . . .
C12 C 0.4135(2) 0.2748(4) 0.18701(13) 0.0378(10) Uani 1 1 d . . . . .
H12 H 0.431701 0.307628 0.163574 0.045 Uiso 1 1 calc R U . . .
C13 C 0.3758(2) 0.3461(4) 0.20815(13) 0.0416(10) Uani 1 1 d . . . . .
C14 C 0.3511(2) 0.2965(5) 0.24276(15) 0.0500(12) Uani 1 1 d . . . . .
H14 H 0.325712 0.343000 0.258810 0.060 Uiso 1 1 calc R U . . .
C15 C 0.3631(2) 0.1809(5) 0.25397(15) 0.0486(12) Uani 1 1 d . . . . .
H15 H 0.346075 0.147251 0.277761 0.058 Uiso 1 1 calc R U . . .
C16 C 0.3695(5) 0.4743(12) 0.1932(4) 0.036(2) Uani 0.636(13) 1 d . U P C 1
C17 C 0.4119(6) 0.5353(14) 0.1723(5) 0.046(3) Uani 0.636(13) 1 d . . P C 1
H17 H 0.447513 0.494781 0.167053 0.056 Uiso 0.636(13) 1 calc R U P C 1
N4 N 0.4057(5) 0.6482(9) 0.1590(3) 0.065(3) Uani 0.636(13) 1 d . . P C 1
C18 C 0.3554(11) 0.7017(12) 0.1668(6) 0.065(5) Uani 0.636(13) 1 d . . P C 1
H18 H 0.349321 0.780740 0.156830 0.078 Uiso 0.636(13) 1 calc R U P C 1
C19 C 0.3120(8) 0.6506(15) 0.1883(6) 0.067(4) Uani 0.636(13) 1 d . . P C 1
H19 H 0.277832 0.695016 0.194332 0.080 Uiso 0.636(13) 1 calc R U P C 1
C20 C 0.3180(6) 0.5326(11) 0.2013(4) 0.052(3) Uani 0.636(13) 1 d . . P C 1
H20 H 0.287581 0.493802 0.215321 0.063 Uiso 0.636(13) 1 calc R U P C 1
N5 N 0.55446(15) 0.1370(3) 0.20980(11) 0.0373(8) Uani 1 1 d . . . . .
C21 C 0.5734(2) 0.0977(5) 0.24840(15) 0.0458(11) Uani 1 1 d . . . . .
H21 H 0.553626 0.032362 0.260187 0.055 Uiso 1 1 calc R U . . .
C22 C 0.6205(2) 0.1494(6) 0.27135(18) 0.0580(14) Uani 1 1 d . . . . .
H22 H 0.633727 0.119338 0.298287 0.070 Uiso 1 1 calc R U . . .
C23 C 0.6477(3) 0.2446(6) 0.2545(2) 0.0676(17) Uani 1 1 d . . . . .
H23 H 0.680081 0.282020 0.269916 0.081 Uiso 1 1 calc R U . . .
C24 C 0.6286(2) 0.2870(5) 0.2153(2) 0.0635(15) Uani 1 1 d . . . . .
H24 H 0.647955 0.353092 0.203565 0.076 Uiso 1 1 calc R U . . .
C25 C 0.5810(2) 0.2328(4) 0.19276(17) 0.0472(12) Uani 1 1 d . . . . .
C26 C 0.5561(2) 0.2633(4) 0.15042(17) 0.0476(12) Uani 1 1 d . . . . .
C27 C 0.5666(3) 0.3669(5) 0.1284(2) 0.0622(15) Uani 1 1 d . . . . .
C28 C 0.5439(3) 0.3875(5) 0.0886(2) 0.0689(18) Uani 1 1 d . . . . .
H28 H 0.552315 0.459082 0.074222 0.083 Uiso 1 1 calc R U . . .
C29 C 0.5086(3) 0.3017(6) 0.06983(18) 0.0614(16) Uani 1 1 d . . . . .
C30 C 0.4937(2) 0.1977(5) 0.08993(16) 0.0491(12) Uani 1 1 d . . . . .
H30 H 0.468451 0.140595 0.075887 0.059 Uiso 1 1 calc R U . . .
C31 C 0.5165(2) 0.1785(4) 0.13114(14) 0.0404(10) Uani 1 1 d . . . . .
F1 F 0.60103(18) 0.4534(3) 0.14796(14) 0.0879(12) Uani 1 1 d . . . . .
F2 F 0.48605(18) 0.3193(4) 0.02949(11) 0.0885(12) Uani 1 1 d . . . . .
N6 N 0.43933(15) -0.0343(3) 0.12618(10) 0.0341(8) Uani 1 1 d . . . . .
C32 C 0.3823(2) -0.0070(5) 0.11613(15) 0.0458(11) Uani 1 1 d . . . . .
H32 H 0.363942 0.052536 0.131977 0.055 Uiso 1 1 calc R U . . .
C33 C 0.3492(2) -0.0624(5) 0.08362(17) 0.0572(14) Uani 1 1 d . . . . .
H33 H 0.308719 -0.042290 0.077706 0.069 Uiso 1 1 calc R U . . .
C34 C 0.3759(2) -0.1471(5) 0.05988(17) 0.0597(14) Uani 1 1 d . . . . .
H34 H 0.354398 -0.184890 0.036884 0.072 Uiso 1 1 calc R U . . .
C35 C 0.4341(2) -0.1755(5) 0.07021(15) 0.0501(12) Uani 1 1 d . . . . .
H35 H 0.452925 -0.233971 0.054202 0.060 Uiso 1 1 calc R U . . .
C36 C 0.46589(19) -0.1204(4) 0.10368(13) 0.0364(9) Uani 1 1 d . . . . .
C37 C 0.52738(19) -0.1424(4) 0.11852(13) 0.0366(9) Uani 1 1 d . . . . .
C38 C 0.5636(2) -0.2314(4) 0.10438(15) 0.0429(11) Uani 1 1 d . . . . .
C39 C 0.6208(2) -0.2490(4) 0.11957(17) 0.0486(12) Uani 1 1 d . . . . .
H39 H 0.644552 -0.311026 0.109326 0.058 Uiso 1 1 calc R U . . .
C40 C 0.6422(2) -0.1720(5) 0.15049(15) 0.0453(11) Uani 1 1 d . . . . .
C41 C 0.60940(19) -0.0812(4) 0.16647(14) 0.0388(10) Uani 1 1 d . . . . .
H41 H 0.626381 -0.030610 0.187978 0.047 Uiso 1 1 calc R U . . .
C42 C 0.55100(19) -0.0645(4) 0.15061(13) 0.0352(9) Uani 1 1 d . . . . .
F3 F 0.54246(15) -0.3072(3) 0.07357(11) 0.0663(9) Uani 1 1 d . . . . .
F4 F 0.69938(12) -0.1846(3) 0.16590(10) 0.0594(8) Uani 1 1 d . . . . .
Ir2 Ir 0.27742(2) 0.74773(2) 0.52428(2) 0.03301(5) Uani 1 1 d . . . . .
C43 C 0.3153(2) 0.3200(4) 0.44079(15) 0.0422(11) Uani 1 1 d . . . . .
C44 C 0.2873(2) 0.2563(4) 0.47077(17) 0.0486(12) Uani 1 1 d . . . . .
H44 H 0.279726 0.295536 0.496291 0.058 Uiso 1 1 calc R U . . .
N7 N 0.2702(2) 0.1427(4) 0.46620(16) 0.0617(12) Uani 1 1 d . . . . .
C45 C 0.2821(3) 0.0909(5) 0.4303(2) 0.0597(14) Uani 1 1 d . . . . .
H45 H 0.269963 0.010544 0.426273 0.072 Uiso 1 1 calc R U . . .
C46 C 0.3104(3) 0.1434(5) 0.39889(19) 0.0606(14) Uani 1 1 d . . . . .
H46 H 0.318413 0.100733 0.374140 0.073 Uiso 1 1 calc R U . . .
C47 C 0.3270(3) 0.2616(5) 0.40416(18) 0.0562(13) Uani 1 1 d . . . . .
H47 H 0.346341 0.301983 0.382707 0.067 Uiso 1 1 calc R U . . .
C48 C 0.33377(19) 0.4447(4) 0.44833(14) 0.0404(10) Uani 1 1 d . . . . .
C49 C 0.30364(18) 0.5185(4) 0.47394(13) 0.0352(9) Uani 1 1 d . . . . .
H49 H 0.270049 0.487389 0.486571 0.042 Uiso 1 1 calc R U . . .
N8 N 0.31899(15) 0.6323(3) 0.48216(11) 0.0357(8) Uani 1 1 d . . . . .
C50 C 0.36642(18) 0.6774(4) 0.46413(13) 0.0367(10) Uani 1 1 d . . . . .
C51 C 0.3988(2) 0.6094(5) 0.43783(16) 0.0469(12) Uani 1 1 d . . . . .
H51 H 0.431797 0.642668 0.425015 0.056 Uiso 1 1 calc R U . . .
C52 C 0.3828(2) 0.4932(5) 0.43046(16) 0.0478(12) Uani 1 1 d . . . . .
H52 H 0.405475 0.445251 0.412948 0.057 Uiso 1 1 calc R U . . .
C53 C 0.38134(18) 0.8023(4) 0.47497(14) 0.0365(9) Uani 1 1 d . . . . .
N9 N 0.35024(15) 0.8522(3) 0.50489(11) 0.0368(8) Uani 1 1 d . . . . .
C54 C 0.36284(19) 0.9657(4) 0.51685(14) 0.0394(10) Uani 1 1 d . . . . .
H54 H 0.340259 1.001025 0.537648 0.047 Uiso 1 1 calc R U . . .
C55 C 0.40700(19) 1.0324(4) 0.50021(14) 0.0393(10) Uani 1 1 d . . . . .
C56 C 0.4379(2) 0.9797(4) 0.46932(15) 0.0447(11) Uani 1 1 d . . . . .
H56 H 0.468117 1.023106 0.456754 0.054 Uiso 1 1 calc R U . . .
C57 C 0.4255(2) 0.8642(4) 0.45636(15) 0.0446(11) Uani 1 1 d . . . . .
H57 H 0.446899 0.828187 0.435056 0.054 Uiso 1 1 calc R U . . .
C58 C 0.4197(2) 1.1558(4) 0.51395(16) 0.0436(11) Uani 1 1 d . . . . .
C59 C 0.4489(2) 1.2339(5) 0.4877(2) 0.0556(14) Uani 1 1 d . . . . .
H59 H 0.458820 1.205175 0.461014 0.067 Uiso 1 1 calc R U . . .
N10 N 0.4636(2) 1.3458(4) 0.49793(19) 0.0691(14) Uani 1 1 d . . . . .
C60 C 0.4473(3) 1.3860(5) 0.5340(3) 0.0719(18) Uani 1 1 d . . . . .
H60 H 0.455831 1.466665 0.541137 0.086 Uiso 1 1 calc R U . . .
C61 C 0.4187(3) 1.3181(6) 0.5622(2) 0.081(2) Uani 1 1 d . . . . .
H61 H 0.408468 1.350674 0.588262 0.097 Uiso 1 1 calc R U . . .
C62 C 0.4050(3) 1.2010(6) 0.5519(2) 0.0676(16) Uani 1 1 d . . . . .
H62 H 0.385527 1.152273 0.571032 0.081 Uiso 1 1 calc R U . . .
N11 N 0.22281(15) 0.8321(3) 0.48009(11) 0.0355(8) Uani 1 1 d . . . . .
C63 C 0.2119(2) 0.7931(5) 0.44019(14) 0.0457(11) Uani 1 1 d . . . . .
H63 H 0.234355 0.728468 0.430530 0.055 Uiso 1 1 calc R U . . .
C64 C 0.1695(3) 0.8437(5) 0.41329(16) 0.0585(15) Uani 1 1 d . . . . .
H64 H 0.162791 0.815201 0.385250 0.070 Uiso 1 1 calc R U . . .
C65 C 0.1369(3) 0.9356(6) 0.42732(18) 0.0652(16) Uani 1 1 d . . . . .
H65 H 0.106586 0.970387 0.409163 0.078 Uiso 1 1 calc R U . . .
C66 C 0.1477(2) 0.9785(5) 0.46782(17) 0.0557(13) Uani 1 1 d . . . . .
H66 H 0.125272 1.043224 0.477583 0.067 Uiso 1 1 calc R U . . .
C67 C 0.1917(2) 0.9256(4) 0.49400(15) 0.0416(11) Uani 1 1 d . . . . .
C68 C 0.2089(2) 0.9589(4) 0.53820(15) 0.0432(11) Uani 1 1 d . . . . .
C69 C 0.1936(3) 1.0633(5) 0.55757(19) 0.0586(14) Uani 1 1 d . . . . .
C70 C 0.2110(3) 1.0886(6) 0.5984(2) 0.0661(17) Uani 1 1 d . . . . .
H70 H 0.200290 1.161070 0.611325 0.079 Uiso 1 1 calc R U . . .
C71 C 0.2446(3) 1.0043(6) 0.62003(17) 0.0594(15) Uani 1 1 d . . . . .
C72 C 0.2635(2) 0.9012(5) 0.60256(15) 0.0481(12) Uani 1 1 d . . . . .
H72 H 0.287684 0.846800 0.618830 0.058 Uiso 1 1 calc R U . . .
C73 C 0.24656(19) 0.8772(4) 0.56026(13) 0.0366(10) Uani 1 1 d . . . . .
F5 F 0.16021(17) 1.1461(3) 0.53616(12) 0.0807(11) Uani 1 1 d . . . . .
F6 F 0.26141(19) 1.0247(4) 0.66144(11) 0.0899(12) Uani 1 1 d . . . . .
N12 N 0.32138(15) 0.6599(3) 0.57293(11) 0.0366(8) Uani 1 1 d . . . . .
C74 C 0.3768(2) 0.6852(5) 0.58802(15) 0.0504(13) Uani 1 1 d . . . . .
H74 H 0.398248 0.744999 0.574388 0.060 Uiso 1 1 calc R U . . .
C75 C 0.4039(3) 0.6282(5) 0.62232(17) 0.0596(15) Uani 1 1 d . . . . .
H75 H 0.443088 0.648634 0.632334 0.072 Uiso 1 1 calc R U . . .
C76 C 0.3733(3) 0.5416(5) 0.64181(16) 0.0566(14) Uani 1 1 d . . . . .
H76 H 0.391047 0.501887 0.665836 0.068 Uiso 1 1 calc R U . . .
C77 C 0.3167(2) 0.5118(4) 0.62664(15) 0.0487(12) Uani 1 1 d . . . . .
H77 H 0.295587 0.450730 0.639802 0.058 Uiso 1 1 calc R U . . .
C78 C 0.2907(2) 0.5725(4) 0.59153(13) 0.0369(10) Uani 1 1 d . . . . .
C79 C 0.23106(19) 0.5547(4) 0.57222(13) 0.0353(9) Uani 1 1 d . . . . .
C80 C 0.1910(2) 0.4686(4) 0.58316(15) 0.0432(11) Uani 1 1 d . . . . .
C81 C 0.1354(2) 0.4574(4) 0.56435(16) 0.0469(12) Uani 1 1 d . . . . .
H81 H 0.108914 0.397601 0.572630 0.056 Uiso 1 1 calc R U . . .
C82 C 0.1196(2) 0.5367(4) 0.53291(15) 0.0452(11) Uani 1 1 d . . . . .
C83 C 0.15641(19) 0.6248(4) 0.51998(14) 0.0410(10) Uani 1 1 d . . . . .
H83 H 0.143189 0.678023 0.498112 0.049 Uiso 1 1 calc R U . . .
C84 C 0.21342(18) 0.6351(4) 0.53935(12) 0.0341(9) Uani 1 1 d . . . . .
F7 F 0.20614(14) 0.3902(3) 0.61475(10) 0.0636(8) Uani 1 1 d . . . . .
F8 F 0.06408(13) 0.5302(3) 0.51406(11) 0.0673(9) Uani 1 1 d . . . . .
P1 P 0.27093(7) 0.58682(18) 0.33122(5) 0.0652(4) Uani 1 1 d . . . . .
F9 F 0.2191(2) 0.6768(5) 0.33636(13) 0.1097(15) Uani 1 1 d . . . . .
F10 F 0.2825(2) 0.6413(6) 0.28799(13) 0.147(2) Uani 1 1 d . . . . .
F11 F 0.2236(2) 0.5016(5) 0.30989(18) 0.1311(19) Uani 1 1 d . . . . .
F12 F 0.26042(17) 0.5381(5) 0.37596(14) 0.128(2) Uani 1 1 d . . . . .
F13 F 0.3197(2) 0.6724(5) 0.35211(15) 0.1196(17) Uani 1 1 d . . . . .
F14 F 0.3213(2) 0.4906(5) 0.32735(19) 0.1345(19) Uani 1 1 d . . . . .
P2 P 0.50187(8) 0.93035(16) 0.64082(5) 0.0654(4) Uani 1 1 d . . . . .
F15 F 0.4337(2) 0.9052(5) 0.64235(17) 0.133(2) Uani 1 1 d . . . . .
F16 F 0.56767(19) 0.9608(5) 0.63717(17) 0.1218(17) Uani 1 1 d . . . . .
F17 F 0.4860(3) 1.0328(5) 0.60762(15) 0.133(2) Uani 1 1 d . . . . .
F18 F 0.49591(18) 1.0247(4) 0.67741(12) 0.0882(12) Uani 1 1 d . . . . .
F19 F 0.5150(3) 0.8345(5) 0.67427(17) 0.162(3) Uani 1 1 d . . . . .
F20 F 0.5065(3) 0.8386(5) 0.60433(16) 0.145(2) Uani 1 1 d . . . . .
C85 C 0.3810(5) 0.1985(9) 0.6684(4) 0.155(5) Uani 1 1 d . . . . .
H85A H 0.347982 0.190109 0.646983 0.232 Uiso 1 1 calc R U . . .
H85B H 0.404489 0.125157 0.669681 0.232 Uiso 1 1 calc R U . . .
H85C H 0.406042 0.265425 0.661087 0.232 Uiso 1 1 calc R U . . .
C86 C 0.3570(5) 0.2209(9) 0.7105(4) 0.128(4) Uani 1 1 d . . . . .
H86A H 0.327890 0.158711 0.716723 0.154 Uiso 1 1 calc R U . . .
H86B H 0.389556 0.219701 0.732935 0.154 Uiso 1 1 calc R U . . .
O1 O 0.3306(2) 0.3294(5) 0.70874(15) 0.0922(15) Uani 1 1 d . . . . .
C87 C 0.3056(4) 0.3690(11) 0.7467(3) 0.120(3) Uani 1 1 d . . . . .
H87A H 0.337353 0.396794 0.767282 0.144 Uiso 1 1 calc R U . . .
H87B H 0.284263 0.302714 0.759490 0.144 Uiso 1 1 calc R U . . .
C88 C 0.2639(5) 0.4679(9) 0.7354(3) 0.124(4) Uani 1 1 d . . . . .
H88A H 0.284940 0.531143 0.721387 0.186 Uiso 1 1 calc R U . . .
H88B H 0.248057 0.499458 0.761086 0.186 Uiso 1 1 calc R U . . .
H88C H 0.231280 0.438236 0.716435 0.186 Uiso 1 1 calc R U . . .
C16A C 0.3497(8) 0.461(2) 0.1959(8) 0.037(2) Uani 0.364(13) 1 d . U P C 2
C20A C 0.3879(10) 0.540(3) 0.1770(9) 0.052(7) Uani 0.364(13) 1 d . . P C 2
H20A H 0.427501 0.517895 0.172229 0.062 Uiso 0.364(13) 1 calc R U P C 2
C19A C 0.3654(18) 0.651(3) 0.1656(11) 0.072(9) Uani 0.364(13) 1 d . . P C 2
H19A H 0.389510 0.710330 0.153976 0.087 Uiso 0.364(13) 1 calc R U P C 2
C18A C 0.304(2) 0.673(3) 0.1721(7) 0.074(10) Uani 0.364(13) 1 d . . P C 2
H18A H 0.288638 0.749533 0.164202 0.089 Uiso 0.364(13) 1 calc R U P C 2
N4A N 0.2686(8) 0.6015(18) 0.1874(5) 0.078(7) Uani 0.364(13) 1 d . . P C 2
C17A C 0.2922(10) 0.496(3) 0.1995(7) 0.063(6) Uani 0.364(13) 1 d . . P C 2
H17A H 0.266618 0.441207 0.211738 0.075 Uiso 0.364(13) 1 calc R U P C 2
C1A C 0.4683(3) -0.5529(5) 0.30015(19) 0.0682(15) Uani 0.6667 1 d . . P B 4
H1A H 0.452203 -0.602712 0.320600 0.082 Uiso 0.6667 1 calc R U P B 4
N13 N 0.5360(3) -0.5277(5) 0.24806(19) 0.0835(19) Uani 0.6667 1 d . . P B 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N2 2.133(3) . y
Ir1 N3 2.152(3) . y
Ir1 N5 2.044(4) . y
Ir1 C31 2.010(4) . y
Ir1 N6 2.043(4) . y
Ir1 C42 2.009(4) . y
C1 C2 1.365(6) . ?
C1 C5 1.368(7) . ?
C1 C6 1.487(6) . ?
C2 H2 0.9500 . ?
C2 N1 1.383(7) . ?
C2 C1A 1.383(7) . ?
N1 C3 1.364(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.304(8) . ?
C3 C1A 1.364(8) . ?
C3 N13 1.304(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.327(8) . ?
C5 H5 0.9500 . ?
C5 N13 1.327(8) . ?
C6 C7 1.381(6) . ?
C6 C10 1.390(6) . ?
C7 H7 0.9500 . ?
C7 N2 1.340(6) . ?
N2 C8 1.347(5) . ?
C8 C9 1.379(6) . ?
C8 C11 1.464(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.371(7) . ?
C10 H10 0.9500 . ?
C11 N3 1.349(5) . ?
C11 C15 1.385(6) . ?
N3 C12 1.342(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(6) . ?
C13 C14 1.385(7) . ?
C13 C16 1.520(14) . ?
C13 C16A 1.46(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.370(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(15) . ?
C16 C20 1.377(17) . ?
C17 H17 0.9500 . ?
C17 N4 1.34(2) . ?
N4 C18 1.32(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.36(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.39(2) . ?
C20 H20 0.9500 . ?
N5 C21 1.347(6) . ?
N5 C25 1.362(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.362(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(8) . ?
C25 C26 1.464(7) . ?
C26 C27 1.387(7) . ?
C26 C31 1.419(7) . ?
C27 C28 1.354(9) . ?
C27 F1 1.369(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.363(9) . ?
C29 C30 1.385(7) . ?
C29 F2 1.363(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(7) . ?
N6 C32 1.344(5) . ?
N6 C36 1.366(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.373(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(6) . ?
C36 C37 1.459(6) . ?
C37 C38 1.386(6) . ?
C37 C42 1.421(6) . ?
C38 C39 1.365(7) . ?
C38 F3 1.360(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.373(7) . ?
C40 C41 1.379(6) . ?
C40 F4 1.359(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.394(6) . ?
Ir2 N8 2.129(4) . y
Ir2 N9 2.147(3) . y
Ir2 N11 2.040(3) . y
Ir2 C73 2.006(4) . y
Ir2 N12 2.037(3) . y
Ir2 C84 2.005(4) . y
C43 C44 1.381(7) . ?
C43 C47 1.378(7) . ?
C43 C48 1.476(7) . ?
C44 H44 0.9500 . ?
C44 N7 1.338(6) . ?
N7 C45 1.326(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.357(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.388(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.376(6) . ?
C48 C52 1.392(7) . ?
C49 H49 0.9500 . ?
C49 N8 1.346(6) . ?
N8 C50 1.349(5) . ?
C50 C51 1.380(7) . ?
C50 C53 1.478(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.371(7) . ?
C52 H52 0.9500 . ?
C53 N9 1.344(6) . ?
C53 C57 1.383(6) . ?
N9 C54 1.355(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.383(6) . ?
C55 C56 1.378(7) . ?
C55 C58 1.476(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.384(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.406(7) . ?
C58 C62 1.370(8) . ?
C59 H59 0.9500 . ?
C59 N10 1.335(7) . ?
N10 C60 1.310(8) . ?
C60 H60 0.9500 . ?
C60 C61 1.372(9) . ?
C61 H61 0.9500 . ?
C61 C62 1.385(8) . ?
C62 H62 0.9500 . ?
N11 C63 1.349(6) . ?
N11 C67 1.355(6) . ?
C63 H63 0.9500 . ?
C63 C64 1.365(7) . ?
C64 H64 0.9500 . ?
C64 C65 1.361(8) . ?
C65 H65 0.9500 . ?
C65 C66 1.382(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.388(7) . ?
C67 C68 1.480(7) . ?
C68 C69 1.379(7) . ?
C68 C73 1.407(6) . ?
C69 C70 1.363(8) . ?
C69 F5 1.353(7) . ?
C70 H70 0.9500 . ?
C70 C71 1.369(9) . ?
C71 C72 1.366(8) . ?
C71 F6 1.365(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.400(6) . ?
N12 C74 1.343(6) . ?
N12 C78 1.361(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.372(7) . ?
C75 H75 0.9500 . ?
C75 C76 1.367(8) . ?
C76 H76 0.9500 . ?
C76 C77 1.377(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.404(6) . ?
C78 C79 1.457(6) . ?
C79 C80 1.385(6) . ?
C79 C84 1.418(6) . ?
C80 C81 1.361(7) . ?
C80 F7 1.362(5) . ?
C81 H81 0.9500 . ?
C81 C82 1.368(7) . ?
C82 C83 1.374(6) . ?
C82 F8 1.356(5) . ?
C83 H83 0.9500 . ?
C83 C84 1.395(6) . ?
P1 F9 1.564(5) . ?
P1 F10 1.544(4) . ?
P1 F11 1.557(5) . ?
P1 F12 1.558(4) . ?
P1 F13 1.576(5) . ?
P1 F14 1.581(5) . ?
P2 F15 1.571(5) . ?
P2 F16 1.539(4) . ?
P2 F17 1.587(5) . ?
P2 F18 1.587(4) . ?
P2 F19 1.529(5) . ?
P2 F20 1.561(5) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C85 C86 1.499(13) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 O1 1.356(10) . ?
O1 C87 1.438(10) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.484(12) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C16A C20A 1.40(3) . ?
C16A C17A 1.37(3) . ?
C20A H20A 0.9500 . ?
C20A C19A 1.39(4) . ?
C19A H19A 0.9500 . ?
C19A C18A 1.44(6) . ?
C18A H18A 0.9500 . ?
C18A N4A 1.25(4) . ?
N4A C17A 1.34(3) . ?
C17A H17A 0.9500 . ?
C1A H1A 0.9500 . ?

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
N2 Ir1 N3 76.46(13) . . y
N5 Ir1 N2 96.25(14) . . y
N5 Ir1 N3 88.00(13) . . y
C31 Ir1 N2 170.27(15) . . y
C31 Ir1 N3 94.09(15) . . y
C31 Ir1 N5 80.92(18) . . y
C31 Ir1 N6 93.71(17) . . y
N6 Ir1 N2 90.12(13) . . y
N6 Ir1 N3 99.16(13) . . y
N6 Ir1 N5 171.39(13) . . y
C42 Ir1 N2 97.27(15) . . y
C42 Ir1 N3 173.72(15) . . y
C42 Ir1 N5 93.09(16) . . y
C42 Ir1 C31 92.19(16) . . y
C42 Ir1 N6 80.32(16) . . y
C2 C1 C5 115.6(5) . . ?
C2 C1 C6 122.1(4) . . ?
C5 C1 C6 122.3(4) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 N1 120.4(5) . . ?
C1 C2 C1A 120.4(5) . . ?
N1 C2 H2 119.8 . . ?
C3 N1 C2 118.2(5) . . ?
N1 C3 H3 118.4 . . ?
C4 C3 N1 123.2(5) . . ?
C4 C3 H3 118.4 . . ?
N13 C3 C1A 123.2(5) . . ?
C3 C4 H4 121.5 . . ?
C3 C4 C5 117.1(5) . . ?
C5 C4 H4 121.5 . . ?
C1 C5 H5 117.2 . . ?
C4 C5 C1 125.6(5) . . ?
C4 C5 H5 117.2 . . ?
N13 C5 C1 125.6(5) . . ?
C7 C6 C1 122.0(4) . . ?
C7 C6 C10 116.2(4) . . ?
C10 C6 C1 121.8(4) . . ?
C6 C7 H7 117.9 . . ?
N2 C7 C6 124.2(4) . . ?
N2 C7 H7 117.9 . . ?
C7 N2 Ir1 125.2(3) . . ?
C7 N2 C8 118.8(4) . . ?
C8 N2 Ir1 115.9(3) . . ?
N2 C8 C9 120.2(4) . . ?
N2 C8 C11 116.0(4) . . ?
C9 C8 C11 123.8(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C6 C10 H10 120.0 . . ?
C9 C10 C6 120.1(4) . . ?
C9 C10 H10 120.0 . . ?
N3 C11 C8 116.0(4) . . ?
N3 C11 C15 120.4(4) . . ?
C15 C11 C8 123.6(4) . . ?
C11 N3 Ir1 115.1(3) . . ?
C12 N3 Ir1 125.7(3) . . ?
C12 N3 C11 118.9(4) . . ?
N3 C12 H12 118.2 . . ?
N3 C12 C13 123.6(4) . . ?
C13 C12 H12 118.2 . . ?
C12 C13 C14 116.8(4) . . ?
C12 C13 C16 116.5(6) . . ?
C12 C13 C16A 129.5(10) . . ?
C14 C13 C16 126.5(6) . . ?
C14 C13 C16A 112.9(9) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C11 C15 H15 120.1 . . ?
C14 C15 C11 119.8(5) . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C13 124.5(9) . . ?
C20 C16 C13 117.0(9) . . ?
C20 C16 C17 118.5(12) . . ?
C16 C17 H17 118.0 . . ?
N4 C17 C16 123.9(12) . . ?
N4 C17 H17 118.0 . . ?
C18 N4 C17 116.3(11) . . ?
N4 C18 H18 118.0 . . ?
N4 C18 C19 124.1(13) . . ?
C19 C18 H18 118.0 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.5(15) . . ?
C20 C19 H19 120.3 . . ?
C16 C20 C19 117.6(13) . . ?
C16 C20 H20 121.2 . . ?
C19 C20 H20 121.2 . . ?
C21 N5 Ir1 124.0(3) . . ?
C21 N5 C25 120.0(4) . . ?
C25 N5 Ir1 115.7(3) . . ?
N5 C21 H21 119.0 . . ?
N5 C21 C22 122.1(5) . . ?
C22 C21 H21 119.0 . . ?
C21 C22 H22 120.8 . . ?
C23 C22 C21 118.5(6) . . ?
C23 C22 H22 120.8 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(5) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.9(6) . . ?
C25 C24 H24 120.1 . . ?
N5 C25 C24 119.2(5) . . ?
N5 C25 C26 113.6(4) . . ?
C24 C25 C26 127.2(5) . . ?
C27 C26 C25 126.4(5) . . ?
C27 C26 C31 118.0(5) . . ?
C31 C26 C25 115.6(4) . . ?
C28 C27 C26 123.4(6) . . ?
C28 C27 F1 118.1(5) . . ?
F1 C27 C26 118.5(6) . . ?
C27 C28 H28 121.3 . . ?
C27 C28 C29 117.5(5) . . ?
C29 C28 H28 121.3 . . ?
C28 C29 C30 123.3(6) . . ?
F2 C29 C28 118.7(5) . . ?
F2 C29 C30 118.0(6) . . ?
C29 C30 H30 120.7 . . ?
C29 C30 C31 118.7(5) . . ?
C31 C30 H30 120.7 . . ?
C26 C31 Ir1 113.2(3) . . ?
C30 C31 Ir1 127.3(4) . . ?
C30 C31 C26 119.0(4) . . ?
C32 N6 Ir1 124.3(3) . . ?
C32 N6 C36 119.1(4) . . ?
C36 N6 Ir1 116.5(3) . . ?
N6 C32 H32 118.8 . . ?
N6 C32 C33 122.5(5) . . ?
C33 C32 H32 118.8 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.1(5) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 120.8 . . ?
C35 C34 C33 118.5(5) . . ?
C35 C34 H34 120.8 . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.2(5) . . ?
C36 C35 H35 119.4 . . ?
N6 C36 C35 119.6(4) . . ?
N6 C36 C37 113.2(4) . . ?
C35 C36 C37 127.2(4) . . ?
C38 C37 C36 126.1(4) . . ?
C38 C37 C42 118.4(4) . . ?
C42 C37 C36 115.5(4) . . ?
C39 C38 C37 123.9(5) . . ?
F3 C38 C37 119.9(4) . . ?
F3 C38 C39 116.2(4) . . ?
C38 C39 H39 121.9 . . ?
C38 C39 C40 116.1(4) . . ?
C40 C39 H39 121.9 . . ?
C39 C40 C41 124.0(5) . . ?
F4 C40 C39 118.2(4) . . ?
F4 C40 C41 117.8(5) . . ?
C40 C41 H41 120.5 . . ?
C40 C41 C42 119.1(5) . . ?
C42 C41 H41 120.5 . . ?
C37 C42 Ir1 114.2(3) . . ?
C41 C42 Ir1 127.1(3) . . ?
C41 C42 C37 118.5(4) . . ?
N8 Ir2 N9 76.82(14) . . y
N11 Ir2 N8 96.99(14) . . y
N11 Ir2 N9 89.33(13) . . y
C73 Ir2 N8 170.67(15) . . y
C73 Ir2 N9 94.08(16) . . y
C73 Ir2 N11 80.70(17) . . y
C73 Ir2 N12 95.09(16) . . y
N12 Ir2 N8 88.25(14) . . y
N12 Ir2 N9 98.00(13) . . y
N12 Ir2 N11 171.82(14) . . y
C84 Ir2 N8 97.07(15) . . y
C84 Ir2 N9 173.78(16) . . y
C84 Ir2 N11 92.57(15) . . y
C84 Ir2 C73 92.07(17) . . y
C84 Ir2 N12 80.52(15) . . y
C44 C43 C48 121.2(5) . . ?
C47 C43 C44 117.4(5) . . ?
C47 C43 C48 121.4(5) . . ?
C43 C44 H44 117.9 . . ?
N7 C44 C43 124.2(5) . . ?
N7 C44 H44 117.9 . . ?
C45 N7 C44 116.0(5) . . ?
N7 C45 H45 117.4 . . ?
N7 C45 C46 125.2(5) . . ?
C46 C45 H45 117.4 . . ?
C45 C46 H46 121.2 . . ?
C45 C46 C47 117.7(6) . . ?
C47 C46 H46 121.2 . . ?
C43 C47 C46 119.4(5) . . ?
C43 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
C49 C48 C43 121.5(4) . . ?
C49 C48 C52 116.5(4) . . ?
C52 C48 C43 122.0(5) . . ?
C48 C49 H49 118.1 . . ?
N8 C49 C48 123.8(4) . . ?
N8 C49 H49 118.1 . . ?
C49 N8 Ir2 125.6(3) . . ?
C49 N8 C50 118.5(4) . . ?
C50 N8 Ir2 115.9(3) . . ?
N8 C50 C51 121.3(4) . . ?
N8 C50 C53 115.6(4) . . ?
C51 C50 C53 123.0(4) . . ?
C50 C51 H51 120.5 . . ?
C52 C51 C50 119.1(4) . . ?
C52 C51 H51 120.5 . . ?
C48 C52 H52 119.6 . . ?
C51 C52 C48 120.8(5) . . ?
C51 C52 H52 119.6 . . ?
N9 C53 C50 116.0(4) . . ?
N9 C53 C57 121.4(4) . . ?
C57 C53 C50 122.5(4) . . ?
C53 N9 Ir2 115.1(3) . . ?
C53 N9 C54 118.8(4) . . ?
C54 N9 Ir2 125.8(3) . . ?
N9 C54 H54 118.4 . . ?
N9 C54 C55 123.1(4) . . ?
C55 C54 H54 118.4 . . ?
C54 C55 C58 121.8(4) . . ?
C56 C55 C54 117.0(4) . . ?
C56 C55 C58 121.1(4) . . ?
C55 C56 H56 119.6 . . ?
C55 C56 C57 120.9(4) . . ?
C57 C56 H56 119.6 . . ?
C53 C57 C56 118.8(5) . . ?
C53 C57 H57 120.6 . . ?
C56 C57 H57 120.6 . . ?
C59 C58 C55 120.0(5) . . ?
C62 C58 C55 123.7(5) . . ?
C62 C58 C59 116.3(5) . . ?
C58 C59 H59 117.9 . . ?
N10 C59 C58 124.2(6) . . ?
N10 C59 H59 117.9 . . ?
C60 N10 C59 117.3(6) . . ?
N10 C60 H60 118.2 . . ?
N10 C60 C61 123.6(6) . . ?
C61 C60 H60 118.2 . . ?
C60 C61 H61 120.6 . . ?
C60 C61 C62 118.8(6) . . ?
C62 C61 H61 120.6 . . ?
C58 C62 C61 119.8(6) . . ?
C58 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C63 N11 Ir2 124.1(3) . . ?
C63 N11 C67 119.5(4) . . ?
C67 N11 Ir2 116.0(3) . . ?
N11 C63 H63 119.0 . . ?
N11 C63 C64 122.1(5) . . ?
C64 C63 H63 119.0 . . ?
C63 C64 H64 120.6 . . ?
C65 C64 C63 118.9(5) . . ?
C65 C64 H64 120.6 . . ?
C64 C65 H65 119.8 . . ?
C64 C65 C66 120.4(5) . . ?
C66 C65 H65 119.8 . . ?
C65 C66 H66 120.5 . . ?
C65 C66 C67 118.9(5) . . ?
C67 C66 H66 120.5 . . ?
N11 C67 C66 120.2(5) . . ?
N11 C67 C68 113.5(4) . . ?
C66 C67 C68 126.3(5) . . ?
C69 C68 C67 125.6(5) . . ?
C69 C68 C73 119.5(5) . . ?
C73 C68 C67 114.8(4) . . ?
C70 C69 C68 122.7(6) . . ?
F5 C69 C68 120.5(5) . . ?
F5 C69 C70 116.8(5) . . ?
C69 C70 H70 121.7 . . ?
C69 C70 C71 116.6(5) . . ?
C71 C70 H70 121.7 . . ?
C72 C71 C70 124.1(5) . . ?
F6 C71 C70 118.4(5) . . ?
F6 C71 C72 117.4(6) . . ?
C71 C72 H72 120.6 . . ?
C71 C72 C73 118.8(5) . . ?
C73 C72 H72 120.6 . . ?
C68 C73 Ir2 114.3(3) . . ?
C72 C73 Ir2 127.3(4) . . ?
C72 C73 C68 118.1(4) . . ?
C74 N12 Ir2 124.4(3) . . ?
C74 N12 C78 119.3(4) . . ?
C78 N12 Ir2 116.3(3) . . ?
N12 C74 H74 118.7 . . ?
N12 C74 C75 122.7(5) . . ?
C75 C74 H74 118.7 . . ?
C74 C75 H75 120.6 . . ?
C76 C75 C74 118.8(5) . . ?
C76 C75 H75 120.6 . . ?
C75 C76 H76 120.0 . . ?
C75 C76 C77 120.0(5) . . ?
C77 C76 H76 120.0 . . ?
C76 C77 H77 120.3 . . ?
C76 C77 C78 119.4(5) . . ?
C78 C77 H77 120.3 . . ?
N12 C78 C77 119.8(4) . . ?
N12 C78 C79 113.6(4) . . ?
C77 C78 C79 126.5(4) . . ?
C80 C79 C78 126.3(4) . . ?
C80 C79 C84 118.3(4) . . ?
C84 C79 C78 115.4(4) . . ?
C81 C80 C79 123.6(5) . . ?
C81 C80 F7 116.2(4) . . ?
F7 C80 C79 120.1(4) . . ?
C80 C81 H81 121.7 . . ?
C80 C81 C82 116.7(4) . . ?
C82 C81 H81 121.7 . . ?
C81 C82 C83 123.7(4) . . ?
F8 C82 C81 118.4(4) . . ?
F8 C82 C83 117.9(5) . . ?
C82 C83 H83 120.4 . . ?
C82 C83 C84 119.2(4) . . ?
C84 C83 H83 120.4 . . ?
C79 C84 Ir2 114.0(3) . . ?
C83 C84 Ir2 127.4(3) . . ?
C83 C84 C79 118.5(4) . . ?
F9 P1 F13 94.0(3) . . ?
F9 P1 F14 176.9(3) . . ?
F10 P1 F9 90.6(3) . . ?
F10 P1 F11 90.5(3) . . ?
F10 P1 F12 177.0(4) . . ?
F10 P1 F13 88.7(3) . . ?
F10 P1 F14 92.0(3) . . ?
F11 P1 F9 86.9(3) . . ?
F11 P1 F12 92.2(3) . . ?
F11 P1 F13 178.9(3) . . ?
F11 P1 F14 91.3(3) . . ?
F12 P1 F9 88.3(3) . . ?
F12 P1 F13 88.6(3) . . ?
F12 P1 F14 89.2(3) . . ?
F13 P1 F14 87.9(3) . . ?
F15 P2 F17 88.5(3) . . ?
F15 P2 F18 88.0(2) . . ?
F16 P2 F15 176.4(4) . . ?
F16 P2 F17 88.0(3) . . ?
F16 P2 F18 92.2(3) . . ?
F16 P2 F20 88.6(3) . . ?
F18 P2 F17 88.7(3) . . ?
F19 P2 F15 89.8(4) . . ?
F19 P2 F16 93.8(4) . . ?
F19 P2 F17 177.1(3) . . ?
F19 P2 F18 89.0(3) . . ?
F19 P2 F20 91.9(3) . . ?
F20 P2 F15 91.2(3) . . ?
F20 P2 F17 90.4(3) . . ?
F20 P2 F18 178.8(3) . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C86 C85 H85A 109.5 . . ?
C86 C85 H85B 109.5 . . ?
C86 C85 H85C 109.5 . . ?
C85 C86 H86A 110.2 . . ?
C85 C86 H86B 110.2 . . ?
H86A C86 H86B 108.5 . . ?
O1 C86 C85 107.4(8) . . ?
O1 C86 H86A 110.2 . . ?
O1 C86 H86B 110.2 . . ?
C86 O1 C87 116.2(7) . . ?
O1 C87 H87A 110.1 . . ?
O1 C87 H87B 110.1 . . ?
O1 C87 C88 108.0(7) . . ?
H87A C87 H87B 108.4 . . ?
C88 C87 H87A 110.1 . . ?
C88 C87 H87B 110.1 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C20A C16A C13 115.0(17) . . ?
C17A C16A C13 127.0(19) . . ?
C17A C16A C20A 118(2) . . ?
C16A C20A H20A 121.5 . . ?
C19A C20A C16A 117(2) . . ?
C19A C20A H20A 121.5 . . ?
C20A C19A H19A 121.4 . . ?
C20A C19A C18A 117(3) . . ?
C18A C19A H19A 121.4 . . ?
C19A C18A H18A 117.0 . . ?
N4A C18A C19A 126(3) . . ?
N4A C18A H18A 117.0 . . ?
C18A N4A C17A 115(2) . . ?
C16A C17A H17A 116.9 . . ?
N4A C17A C16A 126(2) . . ?
N4A C17A H17A 116.9 . . ?
C2 C1A H1A 120.9 . . ?
C3 C1A C2 118.2(5) . . ?
C3 C1A H1A 120.9 . . ?
C3 N13 C5 117.1(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N2 C8 C9 174.1(4) . . . . ?
Ir1 N2 C8 C11 -6.0(5) . . . . ?
Ir1 N3 C12 C13 -172.2(3) . . . . ?
Ir1 N5 C21 C22 171.9(4) . . . . ?
Ir1 N5 C25 C24 -172.6(4) . . . . ?
Ir1 N5 C25 C26 4.7(5) . . . . ?
Ir1 N6 C32 C33 175.6(4) . . . . ?
Ir1 N6 C36 C35 -174.5(3) . . . . ?
Ir1 N6 C36 C37 4.9(4) . . . . ?
C1 C2 N1 C3 -0.5(9) . . . . ?
C1 C2 C1A C3 -0.5(9) . . . . ?
C1 C5 N13 C3 0.4(12) . . . . ?
C1 C6 C7 N2 -179.7(4) . . . . ?
C1 C6 C10 C9 -179.9(5) . . . . ?
C2 C1 C5 C4 1.3(10) . . . . ?
C2 C1 C5 N13 1.3(10) . . . . ?
C2 C1 C6 C7 179.7(5) . . . . ?
C2 C1 C6 C10 -2.4(7) . . . . ?
C2 N1 C3 C4 2.3(10) . . . . ?
N1 C3 C4 C5 -2.3(11) . . . . ?
C3 C4 C5 C1 0.4(12) . . . . ?
C5 C1 C2 N1 -1.2(9) . . . . ?
C5 C1 C2 C1A -1.2(9) . . . . ?
C5 C1 C6 C7 -2.1(7) . . . . ?
C5 C1 C6 C10 175.8(6) . . . . ?
C6 C1 C2 N1 177.2(5) . . . . ?
C6 C1 C2 C1A 177.2(5) . . . . ?
C6 C1 C5 C4 -177.0(6) . . . . ?
C6 C1 C5 N13 -177.0(6) . . . . ?
C6 C7 N2 Ir1 -176.6(3) . . . . ?
C6 C7 N2 C8 0.2(6) . . . . ?
C7 C6 C10 C9 -1.9(7) . . . . ?
C7 N2 C8 C9 -3.0(6) . . . . ?
C7 N2 C8 C11 176.9(4) . . . . ?
N2 C8 C9 C10 3.3(8) . . . . ?
N2 C8 C11 N3 8.9(6) . . . . ?
N2 C8 C11 C15 -169.3(4) . . . . ?
C8 C9 C10 C6 -0.7(8) . . . . ?
C8 C11 N3 Ir1 -7.3(5) . . . . ?
C8 C11 N3 C12 178.8(4) . . . . ?
C8 C11 C15 C14 -179.3(4) . . . . ?
C9 C8 C11 N3 -171.2(4) . . . . ?
C9 C8 C11 C15 10.6(7) . . . . ?
C10 C6 C7 N2 2.3(7) . . . . ?
C11 C8 C9 C10 -176.6(5) . . . . ?
C11 N3 C12 C13 0.9(6) . . . . ?
N3 C11 C15 C14 2.6(7) . . . . ?
N3 C12 C13 C14 1.5(7) . . . . ?
N3 C12 C13 C16 176.6(6) . . . . ?
N3 C12 C13 C16A -167.5(11) . . . . ?
C12 C13 C14 C15 -1.8(7) . . . . ?
C12 C13 C16 C17 -24.6(14) . . . . ?
C12 C13 C16 C20 155.6(9) . . . . ?
C12 C13 C16A C20A -40(2) . . . . ?
C12 C13 C16A C17A 137(2) . . . . ?
C13 C14 C15 C11 -0.1(8) . . . . ?
C13 C16 C17 N4 179.6(10) . . . . ?
C13 C16 C20 C19 179.2(10) . . . . ?
C13 C16A C20A C19A -179(2) . . . . ?
C13 C16A C17A N4A -179(2) . . . . ?
C14 C13 C16 C17 150.0(11) . . . . ?
C14 C13 C16 C20 -29.8(13) . . . . ?
C14 C13 C16A C20A 150.2(17) . . . . ?
C14 C13 C16A C17A -33(3) . . . . ?
C15 C11 N3 Ir1 170.9(3) . . . . ?
C15 C11 N3 C12 -3.0(6) . . . . ?
C16 C13 C14 C15 -176.4(7) . . . . ?
C16 C17 N4 C18 0(2) . . . . ?
C17 C16 C20 C19 -0.6(19) . . . . ?
C17 N4 C18 C19 2(2) . . . . ?
N4 C18 C19 C20 -4(2) . . . . ?
C18 C19 C20 C16 3(2) . . . . ?
C20 C16 C17 N4 -1(2) . . . . ?
N5 C21 C22 C23 1.3(8) . . . . ?
N5 C25 C26 C27 168.0(5) . . . . ?
N5 C25 C26 C31 -10.4(6) . . . . ?
C21 N5 C25 C24 1.7(7) . . . . ?
C21 N5 C25 C26 179.0(4) . . . . ?
C21 C22 C23 C24 -0.6(9) . . . . ?
C22 C23 C24 C25 0.4(9) . . . . ?
C23 C24 C25 N5 -1.0(8) . . . . ?
C23 C24 C25 C26 -177.9(5) . . . . ?
C24 C25 C26 C27 -15.0(8) . . . . ?
C24 C25 C26 C31 166.7(5) . . . . ?
C25 N5 C21 C22 -1.9(7) . . . . ?
C25 C26 C27 C28 177.4(5) . . . . ?
C25 C26 C27 F1 -3.4(8) . . . . ?
C25 C26 C31 Ir1 11.1(5) . . . . ?
C25 C26 C31 C30 -176.2(4) . . . . ?
C26 C27 C28 C29 0.7(9) . . . . ?
C27 C26 C31 Ir1 -167.4(4) . . . . ?
C27 C26 C31 C30 5.3(7) . . . . ?
C27 C28 C29 C30 2.0(9) . . . . ?
C27 C28 C29 F2 -178.9(5) . . . . ?
C28 C29 C30 C31 -0.9(8) . . . . ?
C29 C30 C31 Ir1 168.7(4) . . . . ?
C29 C30 C31 C26 -2.8(7) . . . . ?
C31 C26 C27 C28 -4.3(8) . . . . ?
C31 C26 C27 F1 174.9(4) . . . . ?
F1 C27 C28 C29 -178.5(5) . . . . ?
F2 C29 C30 C31 180.0(4) . . . . ?
N6 C32 C33 C34 -1.4(8) . . . . ?
N6 C36 C37 C38 173.8(4) . . . . ?
N6 C36 C37 C42 -5.8(5) . . . . ?
C32 N6 C36 C35 1.8(6) . . . . ?
C32 N6 C36 C37 -178.8(4) . . . . ?
C32 C33 C34 C35 1.7(9) . . . . ?
C33 C34 C35 C36 -0.3(8) . . . . ?
C34 C35 C36 N6 -1.5(7) . . . . ?
C34 C35 C36 C37 179.2(5) . . . . ?
C35 C36 C37 C38 -6.8(7) . . . . ?
C35 C36 C37 C42 173.5(4) . . . . ?
C36 N6 C32 C33 -0.3(7) . . . . ?
C36 C37 C38 C39 -179.4(4) . . . . ?
C36 C37 C38 F3 0.6(7) . . . . ?
C36 C37 C42 Ir1 4.0(5) . . . . ?
C36 C37 C42 C41 179.5(4) . . . . ?
C37 C38 C39 C40 -0.3(7) . . . . ?
C38 C37 C42 Ir1 -175.6(3) . . . . ?
C38 C37 C42 C41 -0.1(6) . . . . ?
C38 C39 C40 C41 0.3(7) . . . . ?
C38 C39 C40 F4 -178.6(4) . . . . ?
C39 C40 C41 C42 -0.2(7) . . . . ?
C40 C41 C42 Ir1 175.0(3) . . . . ?
C40 C41 C42 C37 0.1(6) . . . . ?
C42 C37 C38 C39 0.2(7) . . . . ?
C42 C37 C38 F3 -179.7(4) . . . . ?
F3 C38 C39 C40 179.7(4) . . . . ?
F4 C40 C41 C42 178.6(4) . . . . ?
Ir2 N8 C50 C51 176.9(3) . . . . ?
Ir2 N8 C50 C53 -2.3(5) . . . . ?
Ir2 N9 C54 C55 -173.6(3) . . . . ?
Ir2 N11 C63 C64 171.6(4) . . . . ?
Ir2 N11 C67 C66 -171.3(4) . . . . ?
Ir2 N11 C67 C68 7.1(5) . . . . ?
Ir2 N12 C74 C75 176.4(4) . . . . ?
Ir2 N12 C78 C77 -176.8(3) . . . . ?
Ir2 N12 C78 C79 1.6(5) . . . . ?
C43 C44 N7 C45 0.6(8) . . . . ?
C43 C48 C49 N8 179.3(4) . . . . ?
C43 C48 C52 C51 179.7(4) . . . . ?
C44 C43 C47 C46 0.2(8) . . . . ?
C44 C43 C48 C49 -29.3(7) . . . . ?
C44 C43 C48 C52 149.8(5) . . . . ?
C44 N7 C45 C46 0.7(9) . . . . ?
N7 C45 C46 C47 -1.5(9) . . . . ?
C45 C46 C47 C43 1.0(9) . . . . ?
C47 C43 C44 N7 -1.0(8) . . . . ?
C47 C43 C48 C49 152.7(5) . . . . ?
C47 C43 C48 C52 -28.2(7) . . . . ?
C48 C43 C44 N7 -179.1(5) . . . . ?
C48 C43 C47 C46 178.2(5) . . . . ?
C48 C49 N8 Ir2 -176.1(3) . . . . ?
C48 C49 N8 C50 0.4(6) . . . . ?
C49 C48 C52 C51 -1.1(7) . . . . ?
C49 N8 C50 C51 0.0(6) . . . . ?
C49 N8 C50 C53 -179.1(3) . . . . ?
N8 C50 C51 C52 -0.9(7) . . . . ?
N8 C50 C53 N9 7.0(5) . . . . ?
N8 C50 C53 C57 -174.4(4) . . . . ?
C50 C51 C52 C48 1.5(7) . . . . ?
C50 C53 N9 Ir2 -8.2(5) . . . . ?
C50 C53 N9 C54 178.5(4) . . . . ?
C50 C53 C57 C56 -177.9(4) . . . . ?
C51 C50 C53 N9 -172.1(4) . . . . ?
C51 C50 C53 C57 6.5(7) . . . . ?
C52 C48 C49 N8 0.2(6) . . . . ?
C53 C50 C51 C52 178.1(4) . . . . ?
C53 N9 C54 C55 -1.1(6) . . . . ?
N9 C53 C57 C56 0.6(7) . . . . ?
N9 C54 C55 C56 1.7(6) . . . . ?
N9 C54 C55 C58 -179.9(4) . . . . ?
C54 C55 C56 C57 -1.1(7) . . . . ?
C54 C55 C58 C59 -158.0(5) . . . . ?
C54 C55 C58 C62 22.5(7) . . . . ?
C55 C56 C57 C53 0.0(7) . . . . ?
C55 C58 C59 N10 -178.2(5) . . . . ?
C55 C58 C62 C61 180.0(5) . . . . ?
C56 C55 C58 C59 20.3(7) . . . . ?
C56 C55 C58 C62 -159.1(5) . . . . ?
C57 C53 N9 Ir2 173.2(3) . . . . ?
C57 C53 N9 C54 -0.1(6) . . . . ?
C58 C55 C56 C57 -179.5(4) . . . . ?
C58 C59 N10 C60 -3.0(8) . . . . ?
C59 C58 C62 C61 0.5(9) . . . . ?
C59 N10 C60 C61 2.9(9) . . . . ?
N10 C60 C61 C62 -1.2(11) . . . . ?
C60 C61 C62 C58 -0.6(10) . . . . ?
C62 C58 C59 N10 1.3(8) . . . . ?
N11 C63 C64 C65 -0.6(8) . . . . ?
N11 C67 C68 C69 166.1(5) . . . . ?
N11 C67 C68 C73 -10.1(5) . . . . ?
C63 N11 C67 C66 2.0(6) . . . . ?
C63 N11 C67 C68 -179.6(4) . . . . ?
C63 C64 C65 C66 1.5(9) . . . . ?
C64 C65 C66 C67 -0.7(8) . . . . ?
C65 C66 C67 N11 -1.1(7) . . . . ?
C65 C66 C67 C68 -179.3(5) . . . . ?
C66 C67 C68 C69 -15.6(8) . . . . ?
C66 C67 C68 C73 168.2(5) . . . . ?
C67 N11 C63 C64 -1.2(7) . . . . ?
C67 C68 C69 C70 -179.9(5) . . . . ?
C67 C68 C69 F5 0.1(8) . . . . ?
C67 C68 C73 Ir2 8.4(5) . . . . ?
C67 C68 C73 C72 -178.5(4) . . . . ?
C68 C69 C70 C71 -0.3(9) . . . . ?
C69 C68 C73 Ir2 -168.1(4) . . . . ?
C69 C68 C73 C72 5.0(7) . . . . ?
C69 C70 C71 C72 3.1(9) . . . . ?
C69 C70 C71 F6 -178.1(5) . . . . ?
C70 C71 C72 C73 -1.7(8) . . . . ?
C71 C72 C73 Ir2 169.7(4) . . . . ?
C71 C72 C73 C68 -2.4(7) . . . . ?
C73 C68 C69 C70 -3.8(8) . . . . ?
C73 C68 C69 F5 176.2(4) . . . . ?
F5 C69 C70 C71 179.8(5) . . . . ?
F6 C71 C72 C73 179.4(4) . . . . ?
N12 C74 C75 C76 0.4(9) . . . . ?
N12 C78 C79 C80 176.6(4) . . . . ?
N12 C78 C79 C84 -3.8(6) . . . . ?
C74 N12 C78 C77 1.3(7) . . . . ?
C74 N12 C78 C79 179.7(4) . . . . ?
C74 C75 C76 C77 0.9(9) . . . . ?
C75 C76 C77 C78 -1.0(8) . . . . ?
C76 C77 C78 N12 0.0(7) . . . . ?
C76 C77 C78 C79 -178.2(5) . . . . ?
C77 C78 C79 C80 -5.1(7) . . . . ?
C77 C78 C79 C84 174.5(4) . . . . ?
C78 N12 C74 C75 -1.5(8) . . . . ?
C78 C79 C80 C81 179.0(4) . . . . ?
C78 C79 C80 F7 0.0(7) . . . . ?
C78 C79 C84 Ir2 4.2(5) . . . . ?
C78 C79 C84 C83 -178.8(4) . . . . ?
C79 C80 C81 C82 0.3(7) . . . . ?
C80 C79 C84 Ir2 -176.1(3) . . . . ?
C80 C79 C84 C83 0.9(6) . . . . ?
C80 C81 C82 C83 -0.2(7) . . . . ?
C80 C81 C82 F8 -178.5(4) . . . . ?
C81 C82 C83 C84 0.5(7) . . . . ?
C82 C83 C84 Ir2 175.8(3) . . . . ?
C82 C83 C84 C79 -0.8(6) . . . . ?
C84 C79 C80 C81 -0.6(7) . . . . ?
C84 C79 C80 F7 -179.6(4) . . . . ?
F7 C80 C81 C82 179.3(4) . . . . ?
F8 C82 C83 C84 178.8(4) . . . . ?
C85 C86 O1 C87 -178.8(8) . . . . ?
C86 O1 C87 C88 -163.0(8) . . . . ?
C16A C13 C14 C15 168.9(10) . . . . ?
C16A C20A C19A C18A -3(4) . . . . ?
C20A C16A C17A N4A -2(4) . . . . ?
C20A C19A C18A N4A 0(4) . . . . ?
C19A C18A N4A C17A 2(4) . . . . ?
C18A N4A C17A C16A -1(4) . . . . ?
C17A C16A C20A C19A 4(4) . . . . ?
C1A C3 N13 C5 -2.3(11) . . . . ?
N13 C3 C1A C2 2.3(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_CP3Br_sq
_database_code_depnum_ccdc_archive 'CCDC 1980615'
loop_
_audit_author_name
_audit_author_address
'Nathalie Kyritsakas'
;CNRS
France
;
_audit_update_record             
;
2021-10-05 deposited with the CCDC.	2021-10-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_CP3Br_sq            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.955 Why?
RESPONSE: Crystals were poorly diffracting. Our detector did not allow to collect more data. Data collection strategy is not optimal due to the age of the diffractometer.
;
_vrf_PLAT213_CP3Br_sq            
;
PROBLEM: Atom F1A             has ADP max/min Ratio .....        4.6 prolat
RESPONSE: dFppy ligand show positional disorder and this combines with the poor quality of crystals led to high ADP
;
# Added during the CSD deposition process: Tuesday 05 October 2021 10:35 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H52 Br8 Cd3 F8 Ir2 N12,solvent'
_chemical_formula_sum            'C84 H52 Br8 Cd3 F8 Ir2 N12,solvent'
_chemical_formula_weight         2742.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7282(3)
_cell_length_b                   14.2740(5)
_cell_length_c                   17.6802(6)
_cell_angle_alpha                92.379(2)
_cell_angle_beta                 103.849(2)
_cell_angle_gamma                106.806(2)
_cell_volume                     2265.65(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9985
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      20.39

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_F_000             1290
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    7.211
_shelx_estimated_absorpt_T_min   0.596
_shelx_estimated_absorpt_T_max   0.632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_T_max  0.630
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            100525
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.027
_diffrn_reflns_theta_max         30.448
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measured_fraction_theta_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_point_group_measured_fraction_full 0.955
_reflns_number_total             12468
_reflns_number_gt                9395
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0412P)²+5.3495P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12468
_refine_ls_number_parameters     686
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0918
_refine_ls_wR_factor_gt          0.0838
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.002

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
Cd1 Cd 1.21340(4) 1.21864(2) 0.43894(2) 0.03377(8) Uani 1 1 d . . . A 4
N1 N 0.9740(4) 1.1617(3) 0.3434(2) 0.0391(9) Uani 1 1 d . . . . .
C1 C 0.9437(6) 1.1990(3) 0.2746(3) 0.0438(12) Uani 1 1 d . . . . .
H1 H 1.022246 1.247351 0.261724 0.053 Uiso 1 1 calc R U . . .
C2 C 0.8074(6) 1.1711(4) 0.2227(3) 0.0461(12) Uani 1 1 d . . . . .
H2 H 0.791454 1.199183 0.174856 0.055 Uiso 1 1 calc R U . . .
C3 C 0.6914(6) 1.1009(3) 0.2410(3) 0.0434(12) Uani 1 1 d . . . . .
H3 H 0.594240 1.081479 0.206361 0.052 Uiso 1 1 calc R U . . .
C4 C 0.7193(5) 1.0595(3) 0.3104(3) 0.0343(10) Uani 1 1 d . . . . .
C5 C 0.8633(5) 1.0920(3) 0.3595(3) 0.0395(11) Uani 1 1 d . . . . .
H5 H 0.883705 1.063173 0.406682 0.047 Uiso 1 1 calc R U . . .
C6 C 0.6013(5) 0.9829(3) 0.3327(3) 0.0326(9) Uani 1 1 d . . . . .
C7 C 0.4860(5) 0.9187(3) 0.2750(3) 0.0385(10) Uani 1 1 d . . . . .
H7 H 0.485143 0.925634 0.221685 0.046 Uiso 1 1 calc R U . . .
N2 N 0.3754(4) 0.8473(3) 0.2904(2) 0.0342(8) Uani 1 1 d . . . . .
C8 C 0.3740(5) 0.8389(3) 0.3658(2) 0.0297(9) Uani 1 1 d . . . . .
C9 C 0.4854(5) 0.9000(3) 0.4264(2) 0.0306(9) Uani 1 1 d . . . . .
H9 H 0.482815 0.892752 0.479286 0.037 Uiso 1 1 calc R U . . .
C10 C 0.6000(5) 0.9712(3) 0.4100(3) 0.0324(9) Uani 1 1 d . . . . .
H10 H 0.678199 1.012445 0.451566 0.039 Uiso 1 1 calc R U . . .
C11 C 0.2501(5) 0.7570(3) 0.3777(2) 0.0294(9) Uani 1 1 d . . . . .
N3 N 0.1666(4) 0.6943(3) 0.3128(2) 0.0334(8) Uani 1 1 d . . . . .
C12 C 0.0549(5) 0.6169(3) 0.3184(3) 0.0352(10) Uani 1 1 d . . . . .
H12 H 0.000110 0.571749 0.272812 0.042 Uiso 1 1 calc R U . . .
C13 C 0.0153(5) 0.5995(3) 0.3881(3) 0.0320(9) Uani 1 1 d . . . . .
C14 C 0.0976(5) 0.6652(3) 0.4539(3) 0.0338(9) Uani 1 1 d . . . . .
H14 H 0.072331 0.656232 0.502364 0.041 Uiso 1 1 calc R U . . .
C15 C 0.2169(5) 0.7441(3) 0.4494(3) 0.0339(9) Uani 1 1 d . . . . .
H15 H 0.275202 0.788755 0.494812 0.041 Uiso 1 1 calc R U . . .
C16 C -0.1173(5) 0.5165(3) 0.3872(3) 0.0308(9) Uani 1 1 d . . . . .
C17 C -0.2178(5) 0.5319(3) 0.4268(3) 0.0340(9) Uani 1 1 d . . . . .
H17 H -0.196704 0.595298 0.454137 0.041 Uiso 1 1 calc R U . . .
N4 N -0.3430(4) 0.4620(3) 0.4283(2) 0.0339(8) Uani 1 1 d . . . . .
C18 C -0.3718(5) 0.3732(3) 0.3898(3) 0.0370(10) Uani 1 1 d . . . . .
H18 H -0.459413 0.322771 0.391226 0.044 Uiso 1 1 calc R U . . .
C19 C -0.2798(6) 0.3518(3) 0.3482(3) 0.0413(11) Uani 1 1 d . . . . .
H19 H -0.304901 0.288089 0.320563 0.050 Uiso 1 1 calc R U . . .
C20 C -0.1510(6) 0.4237(3) 0.3472(3) 0.0401(11) Uani 1 1 d . . . . .
H20 H -0.085568 0.409891 0.319240 0.048 Uiso 1 1 calc R U . . .
N5 N 0.0460(7) 0.7998(5) 0.1862(4) 0.041(3) Uani 0.529(4) 1 d G . P B 1
C21 C 0.0709(7) 0.8933(5) 0.2232(4) 0.047(2) Uani 0.529(4) 1 d G . P B 1
H21 H 0.165293 0.927569 0.257743 0.056 Uiso 0.529(4) 1 calc R U P B 1
C22 C -0.0423(9) 0.9366(5) 0.2096(5) 0.060(3) Uani 0.529(4) 1 d G . P B 1
H22 H -0.025251 1.000507 0.234869 0.072 Uiso 0.529(4) 1 calc R U P B 1
C23 C -0.1803(8) 0.8864(6) 0.1590(6) 0.071(5) Uani 0.529(4) 1 d G . P B 1
H23 H -0.257691 0.916052 0.149738 0.085 Uiso 0.529(4) 1 calc R U P B 1
C24 C -0.2052(7) 0.7929(6) 0.1220(5) 0.084(4) Uani 0.529(4) 1 d G . P B 1
H24 H -0.299589 0.758657 0.087480 0.101 Uiso 0.529(4) 1 calc R U P B 1
C25 C -0.0920(9) 0.7496(4) 0.1356(4) 0.057(3) Uani 0.529(4) 1 d DG . P B 1
Ir1 Ir 0.21209(2) 0.73561(2) 0.20541(2) 0.03802(6) Uani 1 1 d . . . . .
C26 C -0.1004(11) 0.6490(5) 0.1081(6) 0.051(3) Uani 0.529(4) 1 d DG . P B 1
C27 C 0.0303(9) 0.6245(5) 0.1321(6) 0.041(4) Uani 0.529(4) 1 d G . P B 1
C28 C 0.0318(9) 0.5297(6) 0.1121(5) 0.049(3) Uani 0.529(4) 1 d G . P B 1
H28 H 0.121203 0.512912 0.128581 0.059 Uiso 0.529(4) 1 calc R U P B 1
C29 C -0.0974(12) 0.4594(5) 0.0680(7) 0.068(6) Uani 0.529(4) 1 d DG . P B 1
C30 C -0.2281(10) 0.4839(6) 0.0439(8) 0.083(7) Uani 0.529(4) 1 d G . P B 1
H30 H -0.316450 0.435830 0.013759 0.099 Uiso 0.529(4) 1 calc R U P B 1
C31 C -0.2296(9) 0.5787(7) 0.0639(7) 0.080(5) Uani 0.529(4) 1 d DG . P B 1
Cd2 Cd -0.500000 0.500000 0.500000 0.03140(10) Uani 1 2 d S . P . .
N6 N 0.3594(7) 0.6588(5) 0.2005(4) 0.035(3) Uani 0.529(4) 1 d G . P B 1
C32 C 0.3803(8) 0.5897(5) 0.2516(4) 0.043(2) Uani 0.529(4) 1 d G . P B 1
H32 H 0.323744 0.575627 0.288978 0.052 Uiso 0.529(4) 1 calc R U P B 1
C33 C 0.4840(9) 0.5412(6) 0.2479(4) 0.057(3) Uani 0.529(4) 1 d G . P B 1
H33 H 0.498250 0.493962 0.282781 0.069 Uiso 0.529(4) 1 calc R U P B 1
C34 C 0.5668(9) 0.5618(7) 0.1931(5) 0.068(4) Uani 0.529(4) 1 d G . P B 1
H34 H 0.637604 0.528652 0.190602 0.082 Uiso 0.529(4) 1 calc R U P B 1
C35 C 0.5459(9) 0.6309(6) 0.1420(4) 0.071(4) Uani 0.529(4) 1 d G . P B 1
H35 H 0.602452 0.645008 0.104620 0.085 Uiso 0.529(4) 1 calc R U P B 1
C36 C 0.4422(9) 0.6794(5) 0.1457(4) 0.049(3) Uani 0.529(4) 1 d DG . P B 1
Br4 Br -0.53343(5) 0.32788(3) 0.55560(3) 0.03709(10) Uani 1 1 d . . . . .
C37 C 0.3981(10) 0.7502(6) 0.0947(5) 0.048(3) Uani 0.529(4) 1 d DG . P B 1
C42 C 0.2800(10) 0.7801(6) 0.1063(4) 0.037(3) Uani 0.529(4) 1 d G . P B 1
C41 C 0.2309(9) 0.8465(6) 0.0602(4) 0.058(3) Uani 0.529(4) 1 d G . P B 1
H41 H 0.150192 0.866947 0.068104 0.070 Uiso 0.529(4) 1 calc R U P B 1
C40 C 0.2999(11) 0.8831(6) 0.0025(5) 0.069(6) Uani 0.529(4) 1 d DG . P B 1
C39 C 0.4179(11) 0.8533(7) -0.0091(5) 0.072(5) Uani 0.529(4) 1 d G . P B 1
H39 H 0.465075 0.878288 -0.048528 0.086 Uiso 0.529(4) 1 calc R U P B 1
C38 C 0.4671(9) 0.7868(7) 0.0370(5) 0.064(3) Uani 0.529(4) 1 d DG . P B 1
Br1 Br 1.09513(6) 1.15460(4) 0.55122(3) 0.04967(13) Uani 1 1 d . . . . .
F1 F -0.1018(11) 0.3664(5) 0.0528(6) 0.094(3) Uani 0.529(4) 1 d D . P B 1
F2 F -0.3573(10) 0.6008(7) 0.0404(6) 0.122(4) Uani 0.529(4) 1 d D . P B 1
F3 F 0.2574(12) 0.9433(7) -0.0433(5) 0.092(3) Uani 0.529(4) 1 d D . P B 1
F4 F 0.5807(10) 0.7602(7) 0.0249(5) 0.098(3) Uani 0.529(4) 1 d D . P B 1
C37A C 0.3657(12) 0.7906(8) 0.0807(6) 0.055(4) Uani 0.471(4) 1 d G . P B 2
H37A H 0.424463 0.749731 0.100422 0.066 Uiso 0.471(4) 1 calc R U P B 2
C38A C 0.2577(12) 0.8016(7) 0.1164(5) 0.045(4) Uani 0.471(4) 1 d G . P B 2
C39A C 0.1717(10) 0.8613(8) 0.0875(5) 0.059(4) Uani 0.471(4) 1 d DG . P B 2
C40A C 0.1937(13) 0.9100(8) 0.0229(6) 0.080(5) Uani 0.471(4) 1 d DG . P B 2
C41A C 0.3016(15) 0.8990(10) -0.0129(6) 0.103(12) Uani 0.471(4) 1 d G . P B 2
H41A H 0.316647 0.932286 -0.057055 0.124 Uiso 0.471(4) 1 calc R U P B 2
C42A C 0.3876(12) 0.8393(10) 0.0160(6) 0.096(9) Uani 0.471(4) 1 d DG . P B 2
Br3 Br 1.33295(7) 1.11702(4) 0.36416(3) 0.05218(14) Uani 1 1 d . . . . .
N5A N 0.0734(9) 0.8216(7) 0.1965(5) 0.043(4) Uani 0.471(4) 1 d G . P B 2
C21A C 0.0604(10) 0.8694(8) 0.1294(4) 0.063(4) Uani 0.471(4) 1 d DG . P B 2
C22A C -0.0440(12) 0.9197(8) 0.1115(5) 0.091(5) Uani 0.471(4) 1 d G . P B 2
H22A H -0.052952 0.952318 0.065683 0.109 Uiso 0.471(4) 1 calc R U P B 2
C23A C -0.1354(12) 0.9221(9) 0.1607(6) 0.080(6) Uani 0.471(4) 1 d G . P B 2
H23A H -0.206721 0.956470 0.148466 0.096 Uiso 0.471(4) 1 calc R U P B 2
C24A C -0.1223(10) 0.8743(8) 0.2277(5) 0.068(4) Uani 0.471(4) 1 d G . P B 2
H24A H -0.184743 0.876036 0.261357 0.082 Uiso 0.471(4) 1 calc R U P B 2
C25A C -0.0179(10) 0.8241(6) 0.2456(4) 0.051(3) Uani 0.471(4) 1 d G . P B 2
H25A H -0.008998 0.791449 0.291466 0.061 Uiso 0.471(4) 1 calc R U P B 2
Br2 Br 1.24204(5) 1.39536(3) 0.37890(3) 0.03836(11) Uani 1 1 d . . . . .
N6A N 0.3507(8) 0.6518(6) 0.2159(6) 0.047(4) Uani 0.471(4) 1 d G . P B 2
C32A C 0.2827(8) 0.5559(6) 0.1791(5) 0.064(4) Uani 0.471(4) 1 d G . P B 2
C33A C 0.3672(12) 0.4928(5) 0.1766(6) 0.084(5) Uani 0.471(4) 1 d G . P B 2
H33A H 0.320728 0.427244 0.151456 0.100 Uiso 0.471(4) 1 calc R U P B 2
C34A C 0.5197(12) 0.5256(7) 0.2109(7) 0.085(6) Uani 0.471(4) 1 d G . P B 2
H34A H 0.577483 0.482485 0.209141 0.103 Uiso 0.471(4) 1 calc R U P B 2
C35A C 0.5877(8) 0.6215(7) 0.2477(6) 0.062(3) Uani 0.471(4) 1 d G . P B 2
H35A H 0.691972 0.643975 0.271095 0.075 Uiso 0.471(4) 1 calc R U P B 2
C36A C 0.5032(9) 0.6847(5) 0.2502(5) 0.057(3) Uani 0.471(4) 1 d G . P B 2
H36A H 0.549705 0.750226 0.275365 0.068 Uiso 0.471(4) 1 calc R U P B 2
C26A C -0.0751(15) 0.6087(10) 0.1059(8) 0.067(6) Uani 0.471(4) 1 d G . P B 2
H26A H -0.110361 0.664175 0.106204 0.081 Uiso 0.471(4) 1 calc R U P B 2
C27A C 0.0728(13) 0.6189(6) 0.1422(8) 0.044(4) Uani 0.471(4) 1 d G . P B 2
C28A C 0.1245(12) 0.5378(8) 0.1418(7) 0.062(4) Uani 0.471(4) 1 d G . P B 2
C29A C 0.0282(17) 0.4464(6) 0.1050(8) 0.104(7) Uani 0.471(4) 1 d G . P B 2
C30A C -0.1197(16) 0.4362(9) 0.0687(9) 0.128(18) Uani 0.471(4) 1 d G . P B 2
H30A H -0.185476 0.373739 0.043559 0.153 Uiso 0.471(4) 1 calc R U P B 2
C31A C -0.1713(12) 0.5173(13) 0.0691(7) 0.111(11) Uani 0.471(4) 1 d G . P B 2
F1A F 0.090(2) 0.3583(10) 0.1096(9) 0.216(11) Uani 0.471(4) 1 d . . P B 2
F2A F -0.3116(14) 0.5004(11) 0.0333(8) 0.120(6) Uani 0.471(4) 1 d . . P B 2
F3A F 0.1127(15) 0.9690(10) -0.0066(6) 0.136(5) Uani 0.471(4) 1 d D . P B 2
F4A F 0.4931(15) 0.8364(11) -0.0178(8) 0.120(5) Uani 0.471(4) 1 d D . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.418(4) . ?
Cd1 Br1 2.5954(6) . ?
Cd1 Br3 2.5994(6) . ?
Cd1 Br2 2.7432(5) . ?
Cd1 Br4 2.7984(6) 1_765 ?
N1 C5 1.334(6) . ?
N1 C1 1.351(6) . ?
C1 C2 1.357(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.389(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(7) . ?
C4 C6 1.482(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(6) . ?
C6 C10 1.387(6) . ?
C7 N2 1.341(5) . ?
C7 H7 0.9500 . ?
N2 C8 1.347(5) . ?
N2 Ir1 2.126(4) . ?
C8 C9 1.379(6) . ?
C8 C11 1.480(6) . ?
C9 C10 1.373(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 N3 1.350(6) . ?
C11 C15 1.389(6) . ?
N3 C12 1.334(5) . ?
N3 Ir1 2.120(3) . ?
C12 C13 1.386(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(7) . ?
C13 C16 1.475(6) . ?
C14 C15 1.385(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C20 1.387(6) . ?
C16 C17 1.390(6) . ?
C17 N4 1.340(5) . ?
C17 H17 0.9500 . ?
N4 C18 1.333(6) . ?
N4 Cd2 2.363(3) . ?
C18 C19 1.375(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
N5 C21 1.3900 . ?
N5 C25 1.3900 . ?
N5 Ir1 2.045(6) . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 C26 1.470(8) . ?
Ir1 C27A 1.917(8) . ?
Ir1 C38A 1.943(6) . ?
Ir1 N6A 2.028(7) . ?
Ir1 N6 2.055(5) . ?
Ir1 N5A 2.055(6) . ?
Ir1 C42 2.078(5) . ?
Ir1 C27 2.105(6) . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 F1 1.330(9) . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C31 F2 1.343(10) . ?
Cd2 Br4 2.6456(4) 2_466 ?
Cd2 Br4 2.6457(4) . ?
Cd2 Br2 2.8475(5) 2_676 ?
Cd2 Br2 2.8475(5) 1_345 ?
N6 C32 1.3900 . ?
N6 C36 1.3900 . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 C37 1.470(7) . ?
C37 C42 1.3900 . ?
C37 C38 1.3900 . ?
C42 C41 1.3900 . ?
C41 C40 1.3900 . ?
C41 H41 0.9500 . ?
C40 F3 1.291(8) . ?
C40 C39 1.3900 . ?
C39 C38 1.3900 . ?
C39 H39 0.9500 . ?
C38 F4 1.327(10) . ?
C37A C38A 1.3900 . ?
C37A C42A 1.3900 . ?
C37A H37A 0.9500 . ?
C38A C39A 1.3900 . ?
C39A C40A 1.3900 . ?
C39A C21A 1.478(9) . ?
C40A F3A 1.351(12) . ?
C40A C41A 1.3900 . ?
C41A C42A 1.3900 . ?
C41A H41A 0.9500 . ?
C42A F4A 1.314(11) . ?
N5A C21A 1.3900 . ?
N5A C25A 1.3900 . ?
C21A C22A 1.3900 . ?
C22A C23A 1.3900 . ?
C22A H22A 0.9500 . ?
C23A C24A 1.3900 . ?
C23A H23A 0.9500 . ?
C24A C25A 1.3900 . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
N6A C32A 1.3900 . ?
N6A C36A 1.3900 . ?
C32A C33A 1.3900 . ?
C32A C28A 1.464(13) . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9500 . ?
C34A C35A 1.3900 . ?
C34A H34A 0.9500 . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C26A C27A 1.3900 . ?
C26A C31A 1.3900 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.3900 . ?
C28A C29A 1.3900 . ?
C29A C30A 1.3900 . ?
C29A F1A 1.54(2) . ?
C30A C31A 1.3900 . ?
C30A H30A 0.9500 . ?
C31A F2A 1.305(16) . ?

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 Cd1 Br1 91.57(9) . . ?
N1 Cd1 Br3 93.75(10) . . ?
Br1 Cd1 Br3 122.85(2) . . ?
N1 Cd1 Br2 85.51(9) . . ?
Br1 Cd1 Br2 129.14(2) . . ?
Br3 Cd1 Br2 108.01(2) . . ?
N1 Cd1 Br4 164.95(10) . 1_765 ?
Br1 Cd1 Br4 87.221(19) . 1_765 ?
Br3 Cd1 Br4 99.501(19) . 1_765 ?
Br2 Cd1 Br4 83.650(16) . 1_765 ?
C5 N1 C1 117.3(4) . . ?
C5 N1 Cd1 119.3(3) . . ?
C1 N1 Cd1 123.4(3) . . ?
N1 C1 C2 123.6(4) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 118.8(5) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 119.1(5) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 117.9(4) . . ?
C3 C4 C6 121.9(4) . . ?
C5 C4 C6 120.3(4) . . ?
N1 C5 C4 123.2(4) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C7 C6 C10 117.1(4) . . ?
C7 C6 C4 119.9(4) . . ?
C10 C6 C4 123.0(4) . . ?
N2 C7 C6 123.4(4) . . ?
N2 C7 H7 118.3 . . ?
C6 C7 H7 118.3 . . ?
C7 N2 C8 118.5(4) . . ?
C7 N2 Ir1 124.9(3) . . ?
C8 N2 Ir1 116.3(3) . . ?
N2 C8 C9 121.3(4) . . ?
N2 C8 C11 115.0(4) . . ?
C9 C8 C11 123.7(4) . . ?
C10 C9 C8 119.7(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C6 119.9(4) . . ?
C9 C10 H10 120.1 . . ?
C6 C10 H10 120.1 . . ?
N3 C11 C15 120.7(4) . . ?
N3 C11 C8 115.5(4) . . ?
C15 C11 C8 123.8(4) . . ?
C12 N3 C11 119.6(4) . . ?
C12 N3 Ir1 124.2(3) . . ?
C11 N3 Ir1 116.0(3) . . ?
N3 C12 C13 122.8(4) . . ?
N3 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C14 C13 C12 117.7(4) . . ?
C14 C13 C16 123.3(4) . . ?
C12 C13 C16 118.9(4) . . ?
C13 C14 C15 120.1(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C11 119.1(4) . . ?
C14 C15 H15 120.5 . . ?
C11 C15 H15 120.5 . . ?
C20 C16 C17 117.4(4) . . ?
C20 C16 C13 123.9(4) . . ?
C17 C16 C13 118.7(4) . . ?
N4 C17 C16 123.3(4) . . ?
N4 C17 H17 118.3 . . ?
C16 C17 H17 118.3 . . ?
C18 N4 C17 118.0(4) . . ?
C18 N4 Cd2 123.1(3) . . ?
C17 N4 Cd2 119.0(3) . . ?
N4 C18 C19 122.7(4) . . ?
N4 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C18 C19 C20 119.1(4) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C19 C20 C16 119.5(4) . . ?
C19 C20 H20 120.3 . . ?
C16 C20 H20 120.3 . . ?
C21 N5 C25 120.0 . . ?
C21 N5 Ir1 120.3(4) . . ?
C25 N5 Ir1 119.7(4) . . ?
C22 C21 N5 120.0 . . ?
C22 C21 H21 120.0 . . ?
N5 C21 H21 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 N5 120.0 . . ?
C24 C25 C26 128.0(6) . . ?
N5 C25 C26 111.7(6) . . ?
C27A Ir1 C38A 94.4(6) . . ?
C27A Ir1 N6A 82.4(5) . . ?
C38A Ir1 N6A 99.2(4) . . ?
N5 Ir1 N6 168.0(3) . . ?
C27A Ir1 N5A 98.4(5) . . ?
C38A Ir1 N5A 81.2(4) . . ?
N6A Ir1 N5A 179.1(4) . . ?
N5 Ir1 C42 94.3(3) . . ?
N6 Ir1 C42 78.0(3) . . ?
N5 Ir1 C27 77.2(3) . . ?
N6 Ir1 C27 93.2(3) . . ?
C42 Ir1 C27 88.6(4) . . ?
C27A Ir1 N3 95.4(5) . . ?
C38A Ir1 N3 167.7(3) . . ?
N6A Ir1 N3 89.4(3) . . ?
N5 Ir1 N3 90.1(3) . . ?
N6 Ir1 N3 98.3(2) . . ?
N5A Ir1 N3 90.1(2) . . ?
C42 Ir1 N3 174.0(3) . . ?
C27 Ir1 N3 96.3(4) . . ?
C27A Ir1 N2 169.6(5) . . ?
C38A Ir1 N2 94.3(4) . . ?
N6A Ir1 N2 90.7(3) . . ?
N5 Ir1 N2 98.2(2) . . ?
N6 Ir1 N2 92.2(2) . . ?
N5A Ir1 N2 88.5(3) . . ?
C42 Ir1 N2 98.6(3) . . ?
C27 Ir1 N2 171.7(3) . . ?
N3 Ir1 N2 76.73(14) . . ?
C27 C26 C31 120.0 . . ?
C27 C26 C25 115.7(6) . . ?
C31 C26 C25 124.2(6) . . ?
C26 C27 C28 120.0 . . ?
C26 C27 Ir1 115.4(4) . . ?
C28 C27 Ir1 124.4(4) . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
F1 C29 C30 118.6(8) . . ?
F1 C29 C28 121.2(8) . . ?
C30 C29 C28 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
F2 C31 C30 119.1(7) . . ?
F2 C31 C26 120.9(7) . . ?
C30 C31 C26 120.0 . . ?
N4 Cd2 N4 180.0 2_466 . ?
N4 Cd2 Br4 89.45(9) 2_466 2_466 ?
N4 Cd2 Br4 90.55(9) . 2_466 ?
N4 Cd2 Br4 90.55(9) 2_466 . ?
N4 Cd2 Br4 89.45(9) . . ?
Br4 Cd2 Br4 180.0 2_466 . ?
N4 Cd2 Br2 91.27(10) 2_466 2_676 ?
N4 Cd2 Br2 88.74(10) . 2_676 ?
Br4 Cd2 Br2 84.481(14) 2_466 2_676 ?
Br4 Cd2 Br2 95.518(14) . 2_676 ?
N4 Cd2 Br2 88.73(10) 2_466 1_345 ?
N4 Cd2 Br2 91.26(10) . 1_345 ?
Br4 Cd2 Br2 95.519(14) 2_466 1_345 ?
Br4 Cd2 Br2 84.482(14) . 1_345 ?
Br2 Cd2 Br2 180.0 2_676 1_345 ?
C32 N6 C36 120.0 . . ?
C32 N6 Ir1 121.6(4) . . ?
C36 N6 Ir1 118.3(4) . . ?
N6 C32 C33 120.0 . . ?
N6 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 N6 120.0 . . ?
C35 C36 C37 128.3(6) . . ?
N6 C36 C37 111.6(6) . . ?
Cd2 Br4 Cd1 97.611(16) . 1_345 ?
C42 C37 C38 120.0 . . ?
C42 C37 C36 116.4(6) . . ?
C38 C37 C36 123.6(6) . . ?
C41 C42 C37 120.0 . . ?
C41 C42 Ir1 124.6(4) . . ?
C37 C42 Ir1 114.7(4) . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
F3 C40 C39 117.0(8) . . ?
F3 C40 C41 123.0(8) . . ?
C39 C40 C41 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
F4 C38 C39 118.6(6) . . ?
F4 C38 C37 121.4(6) . . ?
C39 C38 C37 120.0 . . ?
C38A C37A C42A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C42A C37A H37A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A Ir1 115.6(5) . . ?
C37A C38A Ir1 124.3(5) . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A C21A 116.4(7) . . ?
C40A C39A C21A 123.6(7) . . ?
F3A C40A C39A 121.6(8) . . ?
F3A C40A C41A 118.4(9) . . ?
C39A C40A C41A 120.0 . . ?
C42A C41A C40A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
F4A C42A C41A 116.8(10) . . ?
F4A C42A C37A 123.1(10) . . ?
C41A C42A C37A 120.0 . . ?
C21A N5A C25A 120.0 . . ?
C21A N5A Ir1 114.5(4) . . ?
C25A N5A Ir1 124.9(4) . . ?
N5A C21A C22A 120.0 . . ?
N5A C21A C39A 111.2(7) . . ?
C22A C21A C39A 128.7(7) . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C24A C25A N5A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
N5A C25A H25A 120.0 . . ?
C32A N6A C36A 120.0 . . ?
C32A N6A Ir1 114.0(5) . . ?
C36A N6A Ir1 125.8(5) . . ?
C33A C32A N6A 120.0 . . ?
C33A C32A C28A 128.0(7) . . ?
N6A C32A C28A 111.8(7) . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C35A C36A N6A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
N6A C36A H36A 120.0 . . ?
C27A C26A C31A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C31A C26A H26A 120.0 . . ?
C26A C27A C28A 120.0 . . ?
C26A C27A Ir1 124.7(7) . . ?
C28A C27A Ir1 114.9(7) . . ?
C29A C28A C27A 120.0 . . ?
C29A C28A C32A 123.7(8) . . ?
C27A C28A C32A 116.3(8) . . ?
C28A C29A C30A 120.0 . . ?
C28A C29A F1A 117.6(10) . . ?
C30A C29A F1A 122.3(10) . . ?
C31A C30A C29A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
F2A C31A C30A 115.4(13) . . ?
F2A C31A C26A 124.6(13) . . ?
C30A C31A C26A 120.0 . . ?

_refine_diff_density_max         2.551
_refine_diff_density_min         -1.621
_refine_diff_density_rms         0.125



####################################################################### 
# 
# 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_CP3Cl_sq
_database_code_depnum_ccdc_archive 'CCDC 1980621'
loop_
_audit_author_name
_audit_author_address
'Nathalie Kyritsakas'
;CNRS
France
;
_audit_update_record             
;
2021-10-07 deposited with the CCDC.	2021-10-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_CP3Cl_sq            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.947 Why?
RESPONSE: Crystals were poorly diffracting. Our detector did not allow to collect more data. Data collection strategy is not optimal due to the age of the diffractometer.
;
_vrf_PLAT213_CP3Cl_sq            
;
PROBLEM: Atom C29             has ADP max/min Ratio .....        4.6 prolat
RESPONSE: dFppy ligand show positional disorder and this combines with the poor quality of crystals led to high ADP
;
# Added during the CSD deposition process: Thursday 07 October 2021 01:16 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H52 Cd3 Cl8 F8 Ir2 N12,solvent'
_chemical_formula_sum            'C84 H52 Cd3 Cl8 F8 Ir2 N12,solvent'
_chemical_formula_weight         2386.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6716(3)
_cell_length_b                   13.8319(4)
_cell_length_c                   17.6708(5)
_cell_angle_alpha                92.935(2)
_cell_angle_beta                 102.647(2)
_cell_angle_gamma                106.392(2)
_cell_volume                     2196.65(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8800
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_F_000             1146
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    4.043
_shelx_estimated_absorpt_T_min   0.765
_shelx_estimated_absorpt_T_max   0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            88882
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.062
_diffrn_reflns_theta_max         30.135
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measured_fraction_theta_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_point_group_measured_fraction_full 0.947
_reflns_number_total             11743
_reflns_number_gt                9358
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0506P)²+7.6221P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11743
_refine_ls_number_parameters     657
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1095
_refine_ls_wR_factor_gt          0.0975
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001

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
N1 N 0.0026(5) 0.3336(3) 0.1537(3) 0.0445(11) Uani 1 1 d . . . A 1
C1 C 0.0250(6) 0.2966(4) 0.2220(3) 0.0473(14) Uani 1 1 d . . . A 1
H1 H -0.055671 0.246732 0.233263 0.057 Uiso 1 1 calc R U . A 1
C2 C 0.1578(7) 0.3264(4) 0.2767(3) 0.0504(15) Uani 1 1 d . . . A 1
H2 H 0.168509 0.299028 0.325076 0.060 Uiso 1 1 calc R U . A 1
C3 C 0.2767(6) 0.3978(4) 0.2596(3) 0.0460(13) Uani 1 1 d . . . A 1
H3 H 0.371005 0.418888 0.295943 0.055 Uiso 1 1 calc R U . A 1
C4 C 0.2567(5) 0.4383(4) 0.1891(3) 0.0378(11) Uani 1 1 d . . . A 1
C5 C 0.1162(5) 0.4043(4) 0.1384(3) 0.0422(12) Uani 1 1 d . . . A 1
H5 H 0.100182 0.432805 0.090643 0.051 Uiso 1 1 calc R U . A 1
C6 C 0.3786(5) 0.5142(4) 0.1670(3) 0.0359(10) Uani 1 1 d . . . A 1
C7 C 0.4919(5) 0.5805(4) 0.2251(3) 0.0391(11) Uani 1 1 d . . . A 1
H7 H 0.489498 0.575116 0.278251 0.047 Uiso 1 1 calc R U . A 1
N2 N 0.6048(4) 0.6520(3) 0.2086(2) 0.0337(9) Uani 1 1 d . . . A 1
C8 C 0.6103(5) 0.6588(3) 0.1335(3) 0.0299(9) Uani 1 1 d . . . A 1
C9 C 0.5009(5) 0.5960(4) 0.0733(3) 0.0343(10) Uani 1 1 d . . . A 1
H9 H 0.506622 0.602016 0.020731 0.041 Uiso 1 1 calc R U . A 1
C10 C 0.3829(5) 0.5243(4) 0.0898(3) 0.0356(10) Uani 1 1 d . . . A 1
H10 H 0.305210 0.482368 0.048588 0.043 Uiso 1 1 calc R U . A 1
C11 C 0.7363(5) 0.7419(4) 0.1215(3) 0.0317(9) Uani 1 1 d . . . A 1
N3 N 0.8150(4) 0.8078(3) 0.1848(2) 0.0340(9) Uani 1 1 d . . . A 1
C12 C 0.9289(5) 0.8861(4) 0.1787(3) 0.0358(10) Uani 1 1 d . . . A 1
H12 H 0.980494 0.934246 0.223390 0.043 Uiso 1 1 calc R U . A 1
C13 C 0.9747(5) 0.9000(4) 0.1102(3) 0.0325(10) Uani 1 1 d . . . A 1
C14 C 0.8965(5) 0.8296(4) 0.0455(3) 0.0362(11) Uani 1 1 d . . . A 1
H14 H 0.926612 0.835194 -0.002213 0.043 Uiso 1 1 calc R U . A 1
C15 C 0.7754(5) 0.7516(4) 0.0506(3) 0.0376(11) Uani 1 1 d . . . A 1
H15 H 0.718800 0.704576 0.005886 0.045 Uiso 1 1 calc R U . A 1
C16 C 1.1084(5) 0.9847(4) 0.1099(3) 0.0328(10) Uani 1 1 d . . . A 1
C17 C 1.2119(5) 0.9679(4) 0.0711(3) 0.0347(10) Uani 1 1 d . . . A 1
H17 H 1.191723 0.902603 0.043728 0.042 Uiso 1 1 calc R U . A 1
N4 N 1.3383(4) 1.0391(3) 0.0705(2) 0.0345(9) Uani 1 1 d . . . A 1
C18 C 1.3654(6) 1.1304(4) 0.1096(3) 0.0396(11) Uani 1 1 d . . . A 1
H18 H 1.454484 1.181639 0.109326 0.048 Uiso 1 1 calc R U . A 1
C19 C 1.2708(6) 1.1537(4) 0.1504(3) 0.0460(13) Uani 1 1 d . . . A 1
H19 H 1.294663 1.219551 0.177712 0.055 Uiso 1 1 calc R U . A 1
C20 C 1.1403(6) 1.0800(4) 0.1511(3) 0.0410(12) Uani 1 1 d . . . A 1
H20 H 1.073663 1.094259 0.179162 0.049 Uiso 1 1 calc R U . A 1
N5 N 0.6226(8) 0.8558(7) 0.2801(5) 0.042(4) Uani 0.436(5) 1 d G . P A 1
C21 C 0.4727(8) 0.8204(6) 0.2421(5) 0.046(3) Uani 0.436(5) 1 d G . P A 1
H21 H 0.431811 0.753740 0.215037 0.055 Uiso 0.436(5) 1 calc R U P A 1
C22 C 0.3826(7) 0.8826(9) 0.2437(5) 0.060(4) Uani 0.436(5) 1 d G . P A 1
H22 H 0.280123 0.858457 0.217746 0.072 Uiso 0.436(5) 1 calc R U P A 1
C23 C 0.4424(11) 0.9802(8) 0.2834(7) 0.081(7) Uani 0.436(5) 1 d G . P A 1
H23 H 0.380783 1.022739 0.284461 0.097 Uiso 0.436(5) 1 calc R U P A 1
C24 C 0.5923(12) 1.0156(6) 0.3214(6) 0.074(5) Uani 0.436(5) 1 d G . P A 1
H24 H 0.633132 1.082304 0.348468 0.089 Uiso 0.436(5) 1 calc R U P A 1
C25 C 0.6824(8) 0.9534(7) 0.3198(4) 0.050(3) Uani 0.436(5) 1 d DG . P A 1
Cl5 Cl -0.10525(16) 0.33896(12) -0.04679(9) 0.0551(4) Uani 1 1 d . . . . .
C26 C 0.8397(7) 0.9764(7) 0.3541(6) 0.045(3) Uani 0.436(5) 1 d DG . P A 1
C27 C 0.8993(9) 0.8963(5) 0.3516(6) 0.037(4) Uani 0.436(5) 1 d G . P A 1
C28 C 1.0479(9) 0.9107(6) 0.3874(5) 0.039(3) Uani 0.436(5) 1 d DG . P A 1
H28 H 1.088649 0.855942 0.385682 0.047 Uiso 0.436(5) 1 calc R U P A 1
C29 C 1.1368(8) 1.0054(7) 0.4257(6) 0.066(6) Uani 0.436(5) 1 d DG . P A 1
C30 C 1.0772(10) 1.0856(6) 0.4282(7) 0.086(10) Uani 0.436(5) 1 d DG . P A 1
H30 H 1.137994 1.150327 0.454429 0.104 Uiso 0.436(5) 1 calc R U P A 1
C31 C 0.9286(10) 1.0711(6) 0.3924(7) 0.078(6) Uani 0.436(5) 1 d DG . P A 1
Cl6 Cl -0.34461(19) 0.38113(13) 0.12750(9) 0.0575(4) Uani 1 1 d . . . . .
N6 N 0.9044(9) 0.6845(7) 0.3062(5) 0.053(6) Uani 0.436(5) 1 d G . P A 1
C32 C 1.0005(10) 0.6826(8) 0.2584(5) 0.051(3) Uani 0.436(5) 1 d DG . P A 1
H32 H 0.990884 0.713359 0.211450 0.061 Uiso 0.436(5) 1 calc R U P A 1
C33 C 1.1106(10) 0.6357(8) 0.2793(6) 0.069(4) Uani 0.436(5) 1 d G . P A 1
H33 H 1.176195 0.634451 0.246624 0.083 Uiso 0.436(5) 1 calc R U P A 1
C34 C 1.1246(12) 0.5908(10) 0.3480(7) 0.086(10) Uani 0.436(5) 1 d G . P A 1
H34 H 1.199839 0.558735 0.362278 0.103 Uiso 0.436(5) 1 calc R U P A 1
C35 C 1.0286(13) 0.5927(9) 0.3958(6) 0.083(6) Uani 0.436(5) 1 d G . P A 1
H35 H 1.038172 0.561927 0.442760 0.099 Uiso 0.436(5) 1 calc R U P A 1
C36 C 0.9185(10) 0.6395(7) 0.3749(5) 0.060(4) Uani 0.436(5) 1 d DG . P A 1
Cd1 Cd -0.23019(4) 0.27695(3) 0.05744(2) 0.03666(9) Uani 1 1 d . . . . .
C37 C 0.8022(11) 0.6515(8) 0.4131(6) 0.069(3) Uani 0.436(5) 1 d DG . P A 1
C38 C 0.7120(13) 0.7085(8) 0.3803(5) 0.069(3) Uani 0.436(5) 1 d G . P A 1
C39 C 0.5996(12) 0.7200(9) 0.4140(6) 0.069(3) Uani 0.436(5) 1 d DG . P A 1
H39 H 0.537965 0.758940 0.391515 0.082 Uiso 0.436(5) 1 calc R U P A 1
C40 C 0.5775(11) 0.6746(9) 0.4805(6) 0.069(3) Uani 0.436(5) 1 d DG . P A 1
C41 C 0.6677(11) 0.6176(8) 0.5133(4) 0.069(3) Uani 0.436(5) 1 d DG . P A 1
H41 H 0.652530 0.586535 0.558749 0.082 Uiso 0.436(5) 1 calc R U P A 1
C42 C 0.7801(10) 0.6061(7) 0.4796(5) 0.069(3) Uani 0.436(5) 1 d DG . P A 1
N6A N 0.9325(8) 0.6996(6) 0.3103(4) 0.036(3) Uani 0.564(5) 1 d G . P A 2
C32A C 1.0652(10) 0.7509(5) 0.3639(4) 0.065(4) Uani 0.564(5) 1 d G . P A 2
C33A C 1.1790(8) 0.7066(8) 0.3806(6) 0.094(5) Uani 0.564(5) 1 d G . P A 2
H33A H 1.269700 0.741702 0.417190 0.113 Uiso 0.564(5) 1 calc R U P A 2
C34A C 1.1602(9) 0.6110(8) 0.3436(7) 0.089(7) Uani 0.564(5) 1 d G . P A 2
H34A H 1.238055 0.580724 0.355038 0.106 Uiso 0.564(5) 1 calc R U P A 2
C35A C 1.0276(11) 0.5597(6) 0.2900(6) 0.073(4) Uani 0.564(5) 1 d G . P A 2
H35A H 1.014735 0.494315 0.264808 0.087 Uiso 0.564(5) 1 calc R U P A 2
C36A C 0.9137(8) 0.6040(6) 0.2734(4) 0.052(3) Uani 0.564(5) 1 d G . P A 2
H36A H 0.823058 0.568885 0.236730 0.062 Uiso 0.564(5) 1 calc R U P A 2
Ir1 Ir 0.76471(2) 0.76832(2) 0.29205(2) 0.03833(7) Uani 1 1 d D . . . .
C26A C 0.9369(9) 0.9803(6) 0.3823(5) 0.067(4) Uani 0.564(5) 1 d G . P A 2
H26A H 0.848523 0.998403 0.364593 0.080 Uiso 0.564(5) 1 calc R U P A 2
C27A C 0.9379(8) 0.8814(5) 0.3652(5) 0.048(4) Uani 0.564(5) 1 d G . P A 2
C28A C 1.0672(10) 0.8550(5) 0.3911(5) 0.067(4) Uani 0.564(5) 1 d DG . P A 2
C29A C 1.1956(9) 0.9275(6) 0.4341(6) 0.097(6) Uani 0.564(5) 1 d DG . P A 2
C30A C 1.1946(10) 1.0265(6) 0.4513(7) 0.104(10) Uani 0.564(5) 1 d DG . P A 2
H30A H 1.282343 1.076098 0.480665 0.125 Uiso 0.564(5) 1 calc R U P A 2
C31A C 1.0653(11) 1.0529(5) 0.4253(6) 0.103(9) Uani 0.564(5) 1 d DG . P A 2
Cl1 Cl 1.46535(13) 0.82931(9) 0.05194(7) 0.0366(2) Uani 1 1 d . . . . .
N5A N 0.6173(8) 0.8443(6) 0.2976(5) 0.045(3) Uani 0.564(5) 1 d G . P A 2
C21A C 0.5450(10) 0.8310(6) 0.3579(4) 0.060(3) Uani 0.564(5) 1 d G . P A 2
C22A C 0.4468(11) 0.8853(8) 0.3653(5) 0.085(5) Uani 0.564(5) 1 d G . P A 2
H22A H 0.397405 0.876232 0.406543 0.103 Uiso 0.564(5) 1 calc R U P A 2
C23A C 0.4208(11) 0.9530(8) 0.3124(6) 0.082(5) Uani 0.564(5) 1 d G . P A 2
H23A H 0.353646 0.990097 0.317468 0.099 Uiso 0.564(5) 1 calc R U P A 2
C24A C 0.4930(12) 0.9663(7) 0.2521(5) 0.073(4) Uani 0.564(5) 1 d G . P A 2
H24A H 0.475270 1.012499 0.215915 0.088 Uiso 0.564(5) 1 calc R U P A 2
C25A C 0.5913(10) 0.9119(7) 0.2447(4) 0.055(3) Uani 0.564(5) 1 d G . P A 2
H25A H 0.640652 0.921036 0.203436 0.066 Uiso 0.564(5) 1 calc R U P A 2
Cl7 Cl -0.26093(13) 0.10383(9) 0.11435(7) 0.0405(3) Uani 1 1 d . . . . .
C37A C 0.7481(8) 0.6517(5) 0.4361(4) 0.055(3) Uani 0.564(5) 1 d DG . P A 2
H37A H 0.823528 0.626048 0.424579 0.066 Uiso 0.564(5) 1 calc R U P A 2
C38A C 0.7008(8) 0.7216(5) 0.3916(3) 0.034(2) Uani 0.564(5) 1 d G . P A 2
C39A C 0.5905(9) 0.7591(5) 0.4085(4) 0.058(3) Uani 0.564(5) 1 d DG . P A 2
C40A C 0.5275(9) 0.7267(6) 0.4698(5) 0.076(4) Uani 0.564(5) 1 d DG . P A 2
C41A C 0.5748(11) 0.6568(6) 0.5143(4) 0.086(6) Uani 0.564(5) 1 d DG . P A 2
H41A H 0.531766 0.634671 0.556248 0.103 Uiso 0.564(5) 1 calc R U P A 2
C42A C 0.6851(10) 0.6193(5) 0.4975(4) 0.074(5) Uani 0.564(5) 1 d DG . P A 2
Cd2 Cd 1.500000 1.000000 0.000000 0.03040(11) Uani 1 2 d S . P . .
F2 F 1.2813(9) 1.0170(10) 0.4623(8) 0.101(5) Uani 0.504(7) 1 d D . P A 1
F1 F 0.8702(15) 1.1591(9) 0.3915(8) 0.253(15) Uani 0.504(7) 1 d D . P A 1
F3 F 0.8662(16) 0.5471(9) 0.5141(6) 0.146(7) Uani 0.504(7) 1 d D . P A 1
F4 F 0.4650(14) 0.6873(14) 0.5134(7) 0.153(8) Uani 0.504(7) 1 d D . P A 1
F1A F 1.0744(14) 1.1495(6) 0.4394(6) 0.100(5) Uani 0.496(7) 1 d D . P A 2
F2A F 1.3315(11) 0.9003(8) 0.4598(8) 0.132(6) Uani 0.496(7) 1 d D . P A 2
F3A F 0.4156(14) 0.7662(10) 0.4876(7) 0.112(5) Uani 0.496(7) 1 d D . P A 2
F4A F 0.7286(12) 0.5513(6) 0.5431(4) 0.081(3) Uani 0.496(7) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.333(7) . ?
N1 C5 1.337(6) . ?
N1 Cd1 2.401(4) . ?
C1 C2 1.368(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.389(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(7) . ?
C4 C6 1.480(6) . ?
C5 H5 0.9500 . ?
C6 C10 1.387(7) . ?
C6 C7 1.393(6) . ?
C7 N2 1.347(5) . ?
C7 H7 0.9500 . ?
N2 C8 1.346(6) . ?
N2 Ir1 2.124(4) . ?
C8 C9 1.378(6) . ?
C8 C11 1.483(6) . ?
C9 C10 1.381(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 N3 1.339(6) . ?
C11 C15 1.389(6) . ?
N3 C12 1.337(6) . ?
N3 Ir1 2.118(4) . ?
C12 C13 1.381(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(7) . ?
C13 C16 1.482(6) . ?
C14 C15 1.374(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C20 1.391(7) . ?
C16 C17 1.394(6) . ?
C17 N4 1.339(5) . ?
C17 H17 0.9500 . ?
N4 C18 1.335(7) . ?
N4 Cd2 2.357(4) . ?
C18 C19 1.376(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(7) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
N5 C21 1.3900 . ?
N5 C25 1.3900 . ?
N5 Ir1 2.058(7) . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 C26 1.444(9) . ?
Cl5 Cd1 2.4778(14) . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 C28 1.3900 . ?
C27 Ir1 1.960(6) . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 F2 1.365(9) . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C31 F1 1.479(12) . ?
Cl6 Cd1 2.4801(16) . ?
N6 C32 1.3900 . ?
N6 C36 1.3900 . ?
N6 Ir1 2.000(7) . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 C37 1.474(11) . ?
Cd1 Cl7 2.6095(13) . ?
Cd1 Cl1 2.6393(12) 2_665 ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C38 Ir1 1.902(7) . ?
C39 C40 1.3900 . ?
C39 H39 0.9500 . ?
C40 F4 1.389(10) . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C41 H41 0.9500 . ?
C42 F3 1.394(10) . ?
N6A C32A 1.3900 . ?
N6A C36A 1.3900 . ?
N6A Ir1 2.077(7) . ?
C32A C33A 1.3900 . ?
C32A C28A 1.487(10) . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9500 . ?
C34A C35A 1.3900 . ?
C34A H34A 0.9500 . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
Ir1 N5A 2.011(7) . ?
Ir1 C27A 2.071(5) . ?
Ir1 C38A 2.065(4) . ?
C26A C27A 1.3900 . ?
C26A C31A 1.3900 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.3900 . ?
C28A C29A 1.3900 . ?
C29A C30A 1.3900 . ?
C29A F2A 1.453(9) . ?
C30A C31A 1.3900 . ?
C30A H30A 0.9500 . ?
C31A F1A 1.321(10) . ?
Cl1 Cd2 2.5375(12) . ?
N5A C21A 1.3900 . ?
N5A C25A 1.3900 . ?
C21A C22A 1.3900 . ?
C21A C39A 1.465(8) . ?
C22A C23A 1.3900 . ?
C22A H22A 0.9500 . ?
C23A C24A 1.3900 . ?
C23A H23A 0.9500 . ?
C24A C25A 1.3900 . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
Cl7 Cd2 2.6971(11) 1_345 ?
C37A C38A 1.3900 . ?
C37A C42A 1.3900 . ?
C37A H37A 0.9500 . ?
C38A C39A 1.3900 . ?
C39A C40A 1.3900 . ?
C40A C41A 1.3900 . ?
C40A F3A 1.426(9) . ?
C41A C42A 1.3900 . ?
C41A H41A 0.9500 . ?
C42A F4A 1.366(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
C1 N1 C5 117.9(5) . . ?
C1 N1 Cd1 122.8(3) . . ?
C5 N1 Cd1 119.2(4) . . ?
N1 C1 C2 123.6(5) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 118.3(5) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C2 C3 C4 119.5(5) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 117.5(4) . . ?
C5 C4 C6 120.1(5) . . ?
C3 C4 C6 122.4(4) . . ?
N1 C5 C4 123.1(5) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C10 C6 C7 118.0(4) . . ?
C10 C6 C4 122.5(4) . . ?
C7 C6 C4 119.5(4) . . ?
N2 C7 C6 122.2(4) . . ?
N2 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C8 N2 C7 119.2(4) . . ?
C8 N2 Ir1 116.0(3) . . ?
C7 N2 Ir1 124.4(3) . . ?
N2 C8 C9 121.4(4) . . ?
N2 C8 C11 114.9(4) . . ?
C9 C8 C11 123.6(4) . . ?
C8 C9 C10 119.8(4) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C6 119.4(4) . . ?
C9 C10 H10 120.3 . . ?
C6 C10 H10 120.3 . . ?
N3 C11 C15 120.8(4) . . ?
N3 C11 C8 115.6(4) . . ?
C15 C11 C8 123.6(4) . . ?
C12 N3 C11 119.4(4) . . ?
C12 N3 Ir1 124.2(3) . . ?
C11 N3 Ir1 115.9(3) . . ?
N3 C12 C13 122.9(4) . . ?
N3 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C12 C13 C14 117.6(4) . . ?
C12 C13 C16 119.4(4) . . ?
C14 C13 C16 123.0(4) . . ?
C15 C14 C13 119.7(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C11 119.5(4) . . ?
C14 C15 H15 120.3 . . ?
C11 C15 H15 120.3 . . ?
C20 C16 C17 117.9(4) . . ?
C20 C16 C13 122.6(4) . . ?
C17 C16 C13 119.4(4) . . ?
N4 C17 C16 123.3(5) . . ?
N4 C17 H17 118.4 . . ?
C16 C17 H17 118.4 . . ?
C18 N4 C17 117.7(4) . . ?
C18 N4 Cd2 123.0(3) . . ?
C17 N4 Cd2 119.3(3) . . ?
N4 C18 C19 123.2(4) . . ?
N4 C18 H18 118.4 . . ?
C19 C18 H18 118.4 . . ?
C18 C19 C20 119.1(5) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C19 C20 C16 118.9(4) . . ?
C19 C20 H20 120.6 . . ?
C16 C20 H20 120.6 . . ?
C21 N5 C25 120.0 . . ?
C21 N5 Ir1 124.4(5) . . ?
C25 N5 Ir1 115.4(5) . . ?
C22 C21 N5 120.0 . . ?
C22 C21 H21 120.0 . . ?
N5 C21 H21 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 N5 120.0 . . ?
C24 C25 C26 128.4(7) . . ?
N5 C25 C26 111.6(7) . . ?
C27 C26 C31 120.0 . . ?
C27 C26 C25 116.5(7) . . ?
C31 C26 C25 123.4(7) . . ?
C26 C27 C28 120.0 . . ?
C26 C27 Ir1 116.0(5) . . ?
C28 C27 Ir1 123.9(5) . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
F2 C29 C28 118.9(7) . . ?
F2 C29 C30 121.1(7) . . ?
C28 C29 C30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C26 120.0 . . ?
C30 C31 F1 119.0(7) . . ?
C26 C31 F1 120.9(7) . . ?
C32 N6 C36 120.0 . . ?
C32 N6 Ir1 123.6(5) . . ?
C36 N6 Ir1 115.7(5) . . ?
C33 C32 N6 120.0 . . ?
C33 C32 H32 120.0 . . ?
N6 C32 H32 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 N6 120.0 . . ?
C35 C36 C37 131.5(7) . . ?
N6 C36 C37 108.5(7) . . ?
N1 Cd1 Cl5 90.90(11) . . ?
N1 Cd1 Cl6 92.92(13) . . ?
Cl5 Cd1 Cl6 122.45(6) . . ?
N1 Cd1 Cl7 85.10(11) . . ?
Cl5 Cd1 Cl7 128.59(5) . . ?
Cl6 Cd1 Cl7 108.95(5) . . ?
N1 Cd1 Cl1 164.82(12) . 2_665 ?
Cl5 Cd1 Cl1 88.75(5) . 2_665 ?
Cl6 Cd1 Cl1 100.07(5) . 2_665 ?
Cl7 Cd1 Cl1 83.28(4) . 2_665 ?
C38 C37 C42 120.0 . . ?
C38 C37 C36 118.4(8) . . ?
C42 C37 C36 121.6(8) . . ?
C39 C38 C37 120.0 . . ?
C39 C38 Ir1 126.4(6) . . ?
C37 C38 Ir1 113.6(6) . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
F4 C40 C39 119.1(8) . . ?
F4 C40 C41 120.9(8) . . ?
C39 C40 C41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 F3 117.8(8) . . ?
C37 C42 F3 122.2(8) . . ?
C32A N6A C36A 120.0 . . ?
C32A N6A Ir1 117.6(5) . . ?
C36A N6A Ir1 122.3(5) . . ?
C33A C32A N6A 120.0 . . ?
C33A C32A C28A 128.5(7) . . ?
N6A C32A C28A 111.3(6) . . ?
C32A C33A C34A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C35A C36A N6A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
N6A C36A H36A 120.0 . . ?
C38 Ir1 C27 95.4(5) . . ?
C38 Ir1 N6 82.8(4) . . ?
C27 Ir1 N6 99.1(4) . . ?
C38 Ir1 N5 96.4(4) . . ?
C27 Ir1 N5 80.0(4) . . ?
N6 Ir1 N5 178.7(4) . . ?
N5A Ir1 C27A 92.7(3) . . ?
N5A Ir1 N6A 168.5(3) . . ?
C27A Ir1 N6A 78.7(3) . . ?
N5A Ir1 C38A 79.3(3) . . ?
C27A Ir1 C38A 86.8(3) . . ?
N6A Ir1 C38A 92.4(3) . . ?
C38 Ir1 N3 169.7(4) . . ?
C27 Ir1 N3 93.7(3) . . ?
N6 Ir1 N3 91.1(3) . . ?
N5 Ir1 N3 89.8(3) . . ?
C38 Ir1 N2 94.9(4) . . ?
C27 Ir1 N2 166.7(3) . . ?
N6 Ir1 N2 90.4(3) . . ?
N5 Ir1 N2 90.6(3) . . ?
N3 Ir1 N2 76.85(15) . . ?
C27A C26A C31A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C31A C26A H26A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A Ir1 114.7(4) . . ?
C26A C27A Ir1 125.0(4) . . ?
C27A C28A C29A 120.0 . . ?
C27A C28A C32A 117.2(6) . . ?
C29A C28A C32A 122.5(6) . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A F2A 120.1(6) . . ?
C28A C29A F2A 119.9(6) . . ?
C29A C30A C31A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
F1A C31A C30A 116.9(9) . . ?
F1A C31A C26A 123.0(9) . . ?
C30A C31A C26A 120.0 . . ?
Cd2 Cl1 Cd1 98.20(4) . 2_665 ?
C21A N5A C25A 120.0 . . ?
C21A N5A Ir1 118.4(5) . . ?
C25A N5A Ir1 121.5(5) . . ?
N5A C21A C22A 120.0 . . ?
N5A C21A C39A 111.7(6) . . ?
C22A C21A C39A 128.3(6) . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C24A C25A N5A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
N5A C25A H25A 120.0 . . ?
Cd1 Cl7 Cd2 95.02(4) . 1_345 ?
C38A C37A C42A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C42A C37A H37A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A Ir1 113.8(4) . . ?
C37A C38A Ir1 125.9(4) . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A C21A 116.6(6) . . ?
C40A C39A C21A 123.4(6) . . ?
C41A C40A C39A 120.0 . . ?
C41A C40A F3A 120.1(6) . . ?
C39A C40A F3A 119.9(6) . . ?
C42A C41A C40A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
F4A C42A C41A 117.9(6) . . ?
F4A C42A C37A 122.1(6) . . ?
C41A C42A C37A 120.0 . . ?
N4 Cd2 N4 180.0 2_875 . ?
N4 Cd2 Cl1 89.32(10) 2_875 . ?
N4 Cd2 Cl1 90.68(10) . . ?
N4 Cd2 Cl1 90.68(10) 2_875 2_875 ?
N4 Cd2 Cl1 89.32(10) . 2_875 ?
Cl1 Cd2 Cl1 180.00(5) . 2_875 ?
N4 Cd2 Cl7 91.15(10) 2_875 2_665 ?
N4 Cd2 Cl7 88.85(10) . 2_665 ?
Cl1 Cd2 Cl7 83.50(4) . 2_665 ?
Cl1 Cd2 Cl7 96.50(4) 2_875 2_665 ?
N4 Cd2 Cl7 88.85(10) 2_875 1_765 ?
N4 Cd2 Cl7 91.15(10) . 1_765 ?
Cl1 Cd2 Cl7 96.50(4) . 1_765 ?
Cl1 Cd2 Cl7 83.50(4) 2_875 1_765 ?
Cl7 Cd2 Cl7 180.0 2_665 1_765 ?

_refine_diff_density_max         2.692
_refine_diff_density_min         -1.623
_refine_diff_density_rms         0.131


####################################################################### 
# 
# 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_CP2Br
_database_code_depnum_ccdc_archive 'CCDC 1980618'
loop_
_audit_author_name
_audit_author_address
'Nathalie Kyritsakas'
;CNRS
France
;
_audit_update_record             
;
2021-10-08 deposited with the CCDC.	2021-10-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_CP2Br               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.916 Why?
RESPONSE: Crystals were poorly diffracting. Our detector did not allow to collect more data. Data collection strategy is not optimal due to the age of the diffractometer.
;
_vrf_PLAT213_CP2Br               
;
PROBLEM: Atom C30             has ADP max/min Ratio .....        4.7 prolat
RESPONSE: Fppy ligand show positional disorder and this combines with the poor quality of crystals led to high ADP
;
_vrf_PLAT911_CP2Br               
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        758 Report
RESPONSE: Crystals were poorly diffracting. Our detector did not allow to collect more data. Data collection strategy is not optimal due to the age of the diffractometer.
;
# Added during the CSD deposition process: Friday 08 October 2021 11:00 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C84 H56 Br6.78 Cd3 Cl1.22 F4 Ir2 N12, 1.7(C H Cl3)'
_chemical_formula_sum            'C85.70 H57.70 Br6.78 Cd3 Cl6.32 F4 Ir2 N12'
_chemical_formula_weight         2818.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6452(6)
_cell_length_b                   14.3456(8)
_cell_length_c                   17.6310(11)
_cell_angle_alpha                91.978(2)
_cell_angle_beta                 105.268(2)
_cell_angle_gamma                106.498(2)
_cell_volume                     2240.7(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    19000
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.089
_exptl_crystal_F_000             1334.6
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    6.930
_shelx_estimated_absorpt_T_min   0.553
_shelx_estimated_absorpt_T_max   0.587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_T_max  0.516
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19494
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.270
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measured_fraction_theta_full 0.916
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_Laue_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_point_group_measured_fraction_full 0.916
_reflns_number_total             9652
_reflns_number_gt                7835
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0458P)²+6.5488P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9652
_refine_ls_number_parameters     633
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1022
_refine_ls_wR_factor_gt          0.0947
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd2 Cd 1.500000 1.000000 0.000000 0.03143(14) Uani 1 2 d S . P A 7
N1 N 0.0318(5) 0.3339(4) 0.1569(3) 0.0381(13) Uani 1 1 d . . . A 7
C1 C 0.0667(7) 0.2979(5) 0.2260(4) 0.0444(17) Uani 1 1 d . . . A 7
H1 H -0.010746 0.249866 0.239415 0.053 Uiso 1 1 calc R U . A 7
C2 C 0.2061(8) 0.3263(5) 0.2776(4) 0.0441(16) Uani 1 1 d . . . A 7
H2 H 0.225215 0.298815 0.326086 0.053 Uiso 1 1 calc R U . A 7
C3 C 0.3212(7) 0.3960(5) 0.2588(4) 0.0422(16) Uani 1 1 d . . . A 7
H3 H 0.420947 0.415190 0.293446 0.051 Uiso 1 1 calc R U . A 7
C4 C 0.2885(6) 0.4373(4) 0.1888(4) 0.0353(14) Uani 1 1 d . . . A 7
C5 C 0.1416(6) 0.4043(5) 0.1403(4) 0.0389(15) Uani 1 1 d . . . A 7
H5 H 0.117213 0.433007 0.092758 0.047 Uiso 1 1 calc R U . A 7
C6 C 0.4027(6) 0.5137(4) 0.1651(4) 0.0310(13) Uani 1 1 d . . . A 7
C7 C 0.5199(6) 0.5770(4) 0.2235(4) 0.0368(14) Uani 1 1 d . . . A 7
H7 H 0.523710 0.569570 0.277229 0.044 Uiso 1 1 calc R U . A 7
N2 N 0.6294(5) 0.6489(4) 0.2075(3) 0.0340(12) Uani 1 1 d . . . A 7
C8 C 0.6267(6) 0.6591(4) 0.1322(4) 0.0291(12) Uani 1 1 d . . . A 7
C9 C 0.5110(6) 0.5982(4) 0.0701(4) 0.0314(13) Uani 1 1 d . . . A 7
H9 H 0.510107 0.606125 0.016742 0.038 Uiso 1 1 calc R U . A 7
C10 C 0.3978(6) 0.5262(4) 0.0873(4) 0.0322(13) Uani 1 1 d . . . A 7
H10 H 0.316602 0.485331 0.045690 0.039 Uiso 1 1 calc R U . A 7
C11 C 0.7503(6) 0.7402(4) 0.1201(4) 0.0313(13) Uani 1 1 d . . . A 7
N3 N 0.8340(5) 0.8031(3) 0.1858(3) 0.0313(11) Uani 1 1 d . . . A 7
C12 C 0.9468(6) 0.8804(4) 0.1803(4) 0.0336(13) Uani 1 1 d . . . A 7
H12 H 1.002719 0.925496 0.226315 0.040 Uiso 1 1 calc R U . A 7
C13 C 0.9850(6) 0.8972(4) 0.1109(4) 0.0319(13) Uani 1 1 d . . . A 7
C14 C 0.9004(6) 0.8324(4) 0.0437(4) 0.0352(14) Uani 1 1 d . . . A 7
H14 H 0.924075 0.841723 -0.005070 0.042 Uiso 1 1 calc R U . A 7
C15 C 0.7798(6) 0.7531(4) 0.0481(4) 0.0358(14) Uani 1 1 d . . . A 7
H15 H 0.719213 0.708919 0.002261 0.043 Uiso 1 1 calc R U . A 7
C16 C 1.1179(6) 0.9796(4) 0.1117(4) 0.0310(13) Uani 1 1 d . . . A 7
C17 C 1.2179(6) 0.9652(4) 0.0724(4) 0.0343(14) Uani 1 1 d . . . A 7
H17 H 1.197099 0.902523 0.044724 0.041 Uiso 1 1 calc R U . A 7
N4 N 1.3431(5) 1.0358(4) 0.0714(3) 0.0339(11) Uani 1 1 d . . . A 7
C18 C 1.3733(6) 1.1222(4) 0.1106(4) 0.0338(14) Uani 1 1 d . . . A 7
H18 H 1.461151 1.172573 0.109470 0.041 Uiso 1 1 calc R U . A 7
C19 C 1.2833(6) 1.1423(4) 0.1528(4) 0.0374(14) Uani 1 1 d . . . A 7
H19 H 1.309751 1.205382 0.181062 0.045 Uiso 1 1 calc R U . A 7
C20 C 1.1525(6) 1.0705(4) 0.1545(4) 0.0352(14) Uani 1 1 d . . . A 7
H20 H 1.088976 1.083083 0.184021 0.042 Uiso 1 1 calc R U . A 7
N5 N 0.6486(9) 0.8388(6) 0.2830(7) 0.028(4) Uani 0.45 1 d G . P A 1
C21 C 0.4944(9) 0.8050(6) 0.2458(6) 0.037(3) Uani 0.45 1 d G . P A 1
H21 H 0.449979 0.740697 0.218493 0.044 Uiso 0.45 1 calc R U P A 1
C22 C 0.4051(8) 0.8653(8) 0.2484(6) 0.042(3) Uani 0.45 1 d G . P A 1
H22 H 0.299762 0.842178 0.223003 0.051 Uiso 0.45 1 calc R U P A 1
C23 C 0.4701(11) 0.9594(7) 0.2883(8) 0.057(6) Uani 0.45 1 d G . P A 1
H23 H 0.409121 1.000611 0.290174 0.069 Uiso 0.45 1 calc R U P A 1
C24 C 0.6243(12) 0.9932(6) 0.3256(7) 0.063(5) Uani 0.45 1 d G . P A 1
H24 H 0.668698 1.057566 0.352836 0.076 Uiso 0.45 1 calc R U P A 1
C25 C 0.7135(8) 0.9330(7) 0.3229(7) 0.042(4) Uani 0.45 1 d G . P A 1
Br1 Br -0.1064(3) 0.34198(13) -0.05173(15) 0.0432(4) Uani 0.842(6) 1 d . . P A
6
C26 C 0.8733(10) 0.9558(8) 0.3576(7) 0.042(4) Uani 0.45 1 d G . P A 1
C27 C 0.9354(12) 0.8798(6) 0.3546(9) 0.033(5) Uani 0.45 1 d G . P A 1
C28 C 1.0877(12) 0.8952(8) 0.3914(8) 0.038(4) Uani 0.45 1 d G . P A 1
H28 H 1.130173 0.843276 0.389321 0.045 Uiso 0.45 1 calc R U P A 1
C29 C 1.1780(10) 0.9865(10) 0.4310(8) 0.063(6) Uani 0.45 1 d G . P A 1
C30 C 1.1159(14) 1.0625(8) 0.4340(10) 0.101(17) Uani 0.45 1 d G . P A 1
H30 H 1.177536 1.124889 0.461134 0.122 Uiso 0.45 1 calc R U P A 1
C31 C 0.9635(14) 1.0471(7) 0.3973(9) 0.070(6) Uani 0.45 1 d G . P A 1
H31 H 0.921053 1.098996 0.399333 0.085 Uiso 0.45 1 calc R U P A 1
Br3 Br -0.33266(8) 0.37543(5) 0.14211(5) 0.04884(18) Uani 1 1 d . . . . .
N6 N 0.9398(10) 0.6798(8) 0.3009(6) 0.028(4) Uani 0.45 1 d G . P A 1
C32 C 1.0286(10) 0.6778(7) 0.2507(5) 0.035(3) Uani 0.45 1 d G . P A 1
H32 H 1.015500 0.709763 0.204214 0.042 Uiso 0.45 1 calc R U P A 1
C33 C 1.1367(12) 0.6290(9) 0.2685(6) 0.050(4) Uani 0.45 1 d G . P A 1
H33 H 1.197450 0.627643 0.234146 0.060 Uiso 0.45 1 calc R U P A 1
C34 C 1.1559(14) 0.5822(11) 0.3365(8) 0.063(6) Uani 0.45 1 d G . P A 1
H34 H 1.229808 0.548892 0.348655 0.075 Uiso 0.45 1 calc R U P A 1
C35 C 1.0671(15) 0.5842(10) 0.3867(6) 0.076(6) Uani 0.45 1 d G . P A 1
H35 H 1.080215 0.552259 0.433232 0.091 Uiso 0.45 1 calc R U P A 1
C36 C 0.9590(12) 0.6330(9) 0.3690(6) 0.043(4) Uani 0.45 1 d G . P A 1
Cd1 Cd -0.21662(4) 0.27709(3) 0.06319(3) 0.03528(12) Uani 1 1 d . . . . .
C37 C 0.8531(11) 0.6398(8) 0.4119(6) 0.0460(17) Uani 0.45 1 d G . P A 1
C38 C 0.7579(12) 0.6959(8) 0.3853(6) 0.0460(17) Uani 0.45 1 d G . P A 1
C39 C 0.6498(11) 0.7002(8) 0.4231(6) 0.0460(17) Uani 0.45 1 d G . P A 1
H39 H 0.584689 0.738624 0.404951 0.055 Uiso 0.45 1 calc R U P A 1
C40 C 0.6370(11) 0.6484(9) 0.4874(6) 0.0460(17) Uani 0.45 1 d G . P A 1
C41 C 0.7323(12) 0.5923(9) 0.5139(6) 0.0460(17) Uani 0.45 1 d G . P A 1
H41 H 0.723539 0.556854 0.557840 0.055 Uiso 0.45 1 calc R U P A 1
C42 C 0.8403(11) 0.5880(8) 0.4762(6) 0.0460(17) Uani 0.45 1 d G . P A 1
H42 H 0.905462 0.549580 0.494308 0.055 Uiso 0.45 1 calc R U P A 1
N6A N 0.9633(9) 0.6987(7) 0.3172(6) 0.034(4) Uani 0.55 1 d G . P A 2
C32A C 1.1030(10) 0.7514(6) 0.3681(6) 0.057(4) Uani 0.55 1 d G . P A 2
C33A C 1.2209(9) 0.7107(8) 0.3842(7) 0.077(5) Uani 0.55 1 d G . P A 2
H33A H 1.316379 0.746760 0.419047 0.093 Uiso 0.55 1 calc R U P A 2
C34A C 1.1990(11) 0.6173(8) 0.3495(9) 0.082(8) Uani 0.55 1 d G . P A 2
H34A H 1.279493 0.589433 0.360501 0.099 Uiso 0.55 1 calc R U P A 2
C35A C 1.0592(13) 0.5645(6) 0.2985(8) 0.074(5) Uani 0.55 1 d G . P A 2
H35A H 1.044228 0.500642 0.274764 0.088 Uiso 0.55 1 calc R U P A 2
C36A C 0.9414(9) 0.6052(7) 0.2824(6) 0.050(3) Uani 0.55 1 d G . P A 2
H36A H 0.845846 0.569177 0.247572 0.060 Uiso 0.55 1 calc R U P A 2
Ir1 Ir 0.79471(2) 0.76116(2) 0.29373(2) 0.03176(8) Uani 1 1 d . . . . .
C26A C 0.9760(10) 0.9691(7) 0.3885(6) 0.050(3) Uani 0.55 1 d G . P A 2
H26A H 0.885226 0.985957 0.371449 0.060 Uiso 0.55 1 calc R U P A 2
C27A C 0.9761(9) 0.8739(6) 0.3708(8) 0.037(4) Uani 0.55 1 d G . P A 2
C28A C 1.1090(11) 0.8493(6) 0.3957(9) 0.052(4) Uani 0.55 1 d G . P A 2
C29A C 1.2418(9) 0.9198(8) 0.4383(8) 0.073(5) Uani 0.55 1 d G . P A 2
H29A H 1.332573 0.902925 0.455290 0.088 Uiso 0.55 1 calc R U P A 2
C30A C 1.2417(10) 1.0149(7) 0.4559(9) 0.079(7) Uani 0.55 1 d G . P A 2
H30A H 1.332438 1.063130 0.485025 0.094 Uiso 0.55 1 calc R U P A 2
C31A C 1.1088(13) 1.0396(6) 0.4310(8) 0.075(9) Uani 0.55 1 d G . P A 2
Br4 Br 1.4770(2) 0.8309(3) 0.0543(2) 0.0312(5) Uani 0.548(5) 1 d . . P B 4
N5A N 0.6436(9) 0.8363(6) 0.2985(6) 0.034(4) Uani 0.55 1 d G . P A 2
C21A C 0.5613(10) 0.8137(6) 0.3529(5) 0.040(3) Uani 0.55 1 d G . P A 2
C22A C 0.4550(10) 0.8606(7) 0.3566(6) 0.065(4) Uani 0.55 1 d G . P A 2
H22A H 0.398745 0.845145 0.393818 0.078 Uiso 0.55 1 calc R U P A 2
C23A C 0.4308(11) 0.9300(8) 0.3058(7) 0.071(7) Uani 0.55 1 d G . P A 2
H23A H 0.358128 0.962072 0.308332 0.085 Uiso 0.55 1 calc R U P A 2
C24A C 0.5131(11) 0.9526(7) 0.2514(6) 0.054(4) Uani 0.55 1 d G . P A 2
H24A H 0.496572 1.000121 0.216680 0.064 Uiso 0.55 1 calc R U P A 2
C25A C 0.6194(10) 0.9058(7) 0.2477(5) 0.045(3) Uani 0.55 1 d G . P A 2
H25A H 0.675636 0.921241 0.210513 0.054 Uiso 0.55 1 calc R U P A 2
Br2 Br -0.23877(6) 0.10153(4) 0.12387(4) 0.04149(16) Uani 1 1 d . . . . .
C37A C 0.7763(9) 0.6494(6) 0.4422(5) 0.0516(15) Uani 0.55 1 d G . P A 2
H37A H 0.858357 0.628699 0.436131 0.062 Uiso 0.55 1 calc R U P A 2
C38A C 0.7266(10) 0.7150(7) 0.3941(5) 0.0516(15) Uani 0.55 1 d G . P A 2
C39A C 0.6065(10) 0.7452(6) 0.4030(5) 0.0516(15) Uani 0.55 1 d G . P A 2
C40A C 0.5361(9) 0.7099(7) 0.4601(5) 0.0516(15) Uani 0.55 1 d G . P A 2
H40A H 0.453976 0.730541 0.466242 0.062 Uiso 0.55 1 calc R U P A 2
C41A C 0.5857(10) 0.6443(7) 0.5083(5) 0.0516(15) Uani 0.55 1 d G . P A 2
H41A H 0.537509 0.620109 0.547287 0.062 Uiso 0.55 1 calc R U P A 2
C42A C 0.7058(10) 0.6140(6) 0.4993(5) 0.0516(15) Uani 0.55 1 d G . P A 2
C100 C 0.7037(14) 0.2898(12) 0.3365(9) 0.109(5) Uani 0.85 1 d . . P . .
H100 H 0.690376 0.289636 0.278251 0.131 Uiso 0.85 1 calc R U P . .
Cl2 Cl 0.7326(5) 0.4042(4) 0.3786(3) 0.147(2) Uani 0.85 1 d . . P . .
Cl3 Cl 0.8563(6) 0.2424(7) 0.3813(4) 0.207(3) Uani 0.85 1 d . . P . .
Cl4 Cl 0.5391(4) 0.2103(3) 0.3540(3) 0.1146(13) Uani 0.85 1 d . . P . .
F1 F 1.1155(13) 1.1285(7) 0.4481(8) 0.099(4) Uani 0.55 1 d . . P A 2
F3 F 1.3250(11) 1.0056(10) 0.4642(8) 0.081(4) Uani 0.45 1 d . . P A 1
F2 F 0.7575(14) 0.5573(8) 0.5462(6) 0.089(3) Uani 0.55 1 d . . P A 2
F4 F 0.5364(13) 0.6533(10) 0.5226(7) 0.076(4) Uani 0.45 1 d . . P A 1
Cl1 Cl 1.4441(8) 0.8239(9) 0.0485(8) 0.0312(5) Uani 0.452(5) 1 d . . P B 5
Cl5 Cl -0.105(4) 0.360(2) -0.042(2) 0.0432(4) Uani 0.158(6) 1 d . . P A 7


_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
Cd2 N4 2.354(5) 2_875 ?
Cd2 N4 2.354(5) . ?
Cd2 Br2 2.8351(6) 2_665 ?
Cd2 Br2 2.8351(6) 1_765 ?
N1 C1 1.338(9) . ?
N1 C5 1.343(7) . ?
N1 Cd1 2.418(5) . ?
C1 C2 1.349(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.389(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(8) . ?
C4 C6 1.476(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.378(8) . ?
C6 C10 1.379(9) . ?
C7 N2 1.348(7) . ?
C7 H7 0.9500 . ?
N2 C8 1.335(8) . ?
N2 Ir1 2.132(5) . ?
C8 C9 1.393(8) . ?
C8 C11 1.478(7) . ?
C9 C10 1.381(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 N3 1.353(8) . ?
C11 C15 1.379(9) . ?
N3 C12 1.341(7) . ?
N3 Ir1 2.111(5) . ?
C12 C13 1.379(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(9) . ?
C13 C16 1.473(7) . ?
C14 C15 1.398(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.381(8) . ?
C16 C20 1.391(8) . ?
C17 N4 1.341(7) . ?
C17 H17 0.9500 . ?
N4 C18 1.316(7) . ?
C18 C19 1.363(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(7) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
N5 C21 1.3900 . ?
N5 C25 1.3900 . ?
N5 Ir1 2.008(7) . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 C26 1.435(11) . ?
Br1 Cd1 2.608(2) . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 C28 1.3900 . ?
C27 Ir1 1.920(8) . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 F3 1.327(13) . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
Br3 Cd1 2.6000(8) . ?
N6 C32 1.3900 . ?
N6 C36 1.3900 . ?
N6 Ir1 2.045(7) . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 C37 1.443(9) . ?
Cd1 Cl5 2.55(4) . ?
Cd1 Cl1 2.552(10) 2_665 ?
Cd1 Br2 2.7449(8) . ?
Cd1 Br4 2.797(3) 2_665 ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C38 Ir1 1.957(7) . ?
C39 C40 1.3900 . ?
C39 H39 0.9500 . ?
C40 F4 1.298(12) . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
N6A C32A 1.3900 . ?
N6A C36A 1.3900 . ?
N6A Ir1 2.029(7) . ?
C32A C33A 1.3900 . ?
C32A C28A 1.450(11) . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9500 . ?
C34A C35A 1.3900 . ?
C34A H34A 0.9500 . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
Ir1 N5A 2.061(7) . ?
Ir1 C38A 2.109(6) . ?
Ir1 C27A 2.125(7) . ?
C26A C27A 1.3900 . ?
C26A C31A 1.3900 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.3900 . ?
C28A C29A 1.3900 . ?
C29A C30A 1.3900 . ?
C29A H29A 0.9500 . ?
C30A C31A 1.3900 . ?
C30A H30A 0.9500 . ?
C31A F1 1.279(12) . ?
N5A C21A 1.3900 . ?
N5A C25A 1.3900 . ?
C21A C22A 1.3900 . ?
C21A C39A 1.427(9) . ?
C22A C23A 1.3900 . ?
C22A H22A 0.9500 . ?
C23A C24A 1.3900 . ?
C23A H23A 0.9500 . ?
C24A C25A 1.3900 . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
C37A C38A 1.3900 . ?
C37A C42A 1.3900 . ?
C37A H37A 0.9500 . ?
C38A C39A 1.3900 . ?
C39A C40A 1.3900 . ?
C40A C41A 1.3900 . ?
C40A H40A 0.9500 . ?
C41A C42A 1.3900 . ?
C41A H41A 0.9500 . ?
C42A F2 1.287(11) . ?
C100 Cl2 1.694(17) . ?
C100 Cl4 1.781(14) . ?
C100 Cl3 1.802(17) . ?
C100 H100 1.0000 . ?

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
N4 Cd2 N4 180.00(19) 2_875 . ?
Br2 Cd2 Br2 180.0 2_665 1_765 ?
C1 N1 C5 117.2(5) . . ?
C1 N1 Cd1 122.8(4) . . ?
C5 N1 Cd1 119.9(4) . . ?
N1 C1 C2 123.6(6) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 119.2(7) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 119.1(6) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 117.4(6) . . ?
C5 C4 C6 119.8(6) . . ?
C3 C4 C6 122.8(5) . . ?
N1 C5 C4 123.5(7) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C7 C6 C10 117.9(5) . . ?
C7 C6 C4 118.6(6) . . ?
C10 C6 C4 123.5(5) . . ?
N2 C7 C6 122.8(6) . . ?
N2 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
C8 N2 C7 119.2(5) . . ?
C8 N2 Ir1 116.0(3) . . ?
C7 N2 Ir1 124.4(5) . . ?
N2 C8 C9 121.2(5) . . ?
N2 C8 C11 115.5(5) . . ?
C9 C8 C11 123.3(6) . . ?
C10 C9 C8 119.1(6) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C6 C10 C9 119.9(5) . . ?
C6 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
N3 C11 C15 121.4(5) . . ?
N3 C11 C8 114.7(5) . . ?
C15 C11 C8 123.9(5) . . ?
C12 N3 C11 119.0(5) . . ?
C12 N3 Ir1 124.1(4) . . ?
C11 N3 Ir1 116.4(4) . . ?
N3 C12 C13 122.9(6) . . ?
N3 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C12 C13 C14 118.2(5) . . ?
C12 C13 C16 119.2(5) . . ?
C14 C13 C16 122.6(5) . . ?
C13 C14 C15 119.5(6) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C11 C15 C14 118.9(6) . . ?
C11 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C17 C16 C20 118.0(5) . . ?
C17 C16 C13 119.2(5) . . ?
C20 C16 C13 122.6(5) . . ?
N4 C17 C16 123.0(5) . . ?
N4 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
C18 N4 C17 118.6(5) . . ?
C18 N4 Cd2 122.6(4) . . ?
C17 N4 Cd2 118.8(4) . . ?
N4 C18 C19 122.4(5) . . ?
N4 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C18 C19 C20 120.0(5) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C16 C20 C19 117.8(5) . . ?
C16 C20 H20 121.1 . . ?
C19 C20 H20 121.1 . . ?
C21 N5 C25 120.0 . . ?
C21 N5 Ir1 126.5(5) . . ?
C25 N5 Ir1 113.3(5) . . ?
C22 C21 N5 120.0 . . ?
C22 C21 H21 120.0 . . ?
N5 C21 H21 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 N5 120.0 . . ?
C24 C25 C26 127.4(8) . . ?
N5 C25 C26 112.6(8) . . ?
C27 C26 C31 120.0 . . ?
C27 C26 C25 117.0(8) . . ?
C31 C26 C25 122.9(8) . . ?
C28 C27 C26 120.0 . . ?
C28 C27 Ir1 126.2(6) . . ?
C26 C27 Ir1 113.8(6) . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
F3 C29 C28 122.1(10) . . ?
F3 C29 C30 117.9(11) . . ?
C28 C29 C30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C26 120.0 . . ?
C30 C31 H31 120.0 . . ?
C26 C31 H31 120.0 . . ?
C32 N6 C36 120.0 . . ?
C32 N6 Ir1 126.2(5) . . ?
C36 N6 Ir1 113.4(5) . . ?
N6 C32 C33 120.0 . . ?
N6 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 N6 120.0 . . ?
C35 C36 C37 127.9(8) . . ?
N6 C36 C37 112.0(8) . . ?
N1 Cd1 Cl5 89.0(9) . . ?
N1 Cd1 Cl1 161.8(3) . 2_665 ?
Cl5 Cd1 Cl1 87.9(9) . 2_665 ?
N1 Cd1 Br3 94.07(13) . . ?
Cl5 Cd1 Br3 117.7(7) . . ?
Cl1 Cd1 Br3 103.3(3) 2_665 . ?
Br3 Cd1 Br1 123.65(5) . . ?
N1 Cd1 Br2 85.69(13) . . ?
Cl5 Cd1 Br2 135.3(7) . . ?
Cl1 Cd1 Br2 83.9(3) 2_665 . ?
Br3 Cd1 Br2 106.92(3) . . ?
Br1 Cd1 Br2 129.42(4) . . ?
Br3 Cd1 Br4 99.95(7) . 2_665 ?
Br2 Cd1 Br4 84.02(8) . 2_665 ?
C38 C37 C42 120.0 . . ?
C38 C37 C36 118.6(7) . . ?
C42 C37 C36 121.4(7) . . ?
C39 C38 C37 120.0 . . ?
C39 C38 Ir1 127.1(5) . . ?
C37 C38 Ir1 112.9(5) . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
F4 C40 C41 120.4(9) . . ?
F4 C40 C39 119.6(9) . . ?
C41 C40 C39 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42 120.0 . . ?
C37 C42 H42 120.0 . . ?
C32A N6A C36A 120.0 . . ?
C32A N6A Ir1 118.9(5) . . ?
C36A N6A Ir1 121.1(5) . . ?
C33A C32A N6A 120.0 . . ?
C33A C32A C28A 127.0(7) . . ?
N6A C32A C28A 112.9(7) . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C35A C36A N6A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
N6A C36A H36A 120.0 . . ?
C27 Ir1 C38 95.3(6) . . ?
C27 Ir1 N5 83.0(4) . . ?
C38 Ir1 N5 98.7(5) . . ?
C27 Ir1 N6 98.6(5) . . ?
C38 Ir1 N6 82.2(4) . . ?
N5 Ir1 N6 178.1(5) . . ?
N6A Ir1 N5A 166.2(4) . . ?
N6A Ir1 C38A 93.0(4) . . ?
N5A Ir1 C38A 77.4(4) . . ?
N6A Ir1 C27A 77.9(4) . . ?
N5A Ir1 C27A 91.7(4) . . ?
C38A Ir1 C27A 87.9(5) . . ?
N3 Ir1 N2 76.57(18) . . ?
C27A C26A C31A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C31A C26A H26A 120.0 . . ?
C26A C27A C28A 120.0 . . ?
C26A C27A Ir1 125.8(5) . . ?
C28A C27A Ir1 113.7(5) . . ?
C27A C28A C29A 120.0 . . ?
C27A C28A C32A 116.5(7) . . ?
C29A C28A C32A 123.2(7) . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C31A C30A C29A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
F1 C31A C30A 117.4(10) . . ?
F1 C31A C26A 122.6(10) . . ?
C30A C31A C26A 120.0 . . ?
C21A N5A C25A 120.0 . . ?
C21A N5A Ir1 118.1(5) . . ?
C25A N5A Ir1 121.9(5) . . ?
N5A C21A C22A 120.0 . . ?
N5A C21A C39A 112.4(7) . . ?
C22A C21A C39A 127.5(7) . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C24A C25A N5A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
N5A C25A H25A 120.0 . . ?
Cd1 Br2 Cd2 93.17(2) . 1_345 ?
C38A C37A C42A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C42A C37A H37A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A Ir1 113.3(5) . . ?
C37A C38A Ir1 126.1(5) . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A C21A 117.8(7) . . ?
C40A C39A C21A 122.2(7) . . ?
C41A C40A C39A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C40A C41A C42A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
F2 C42A C41A 120.5(8) . . ?
F2 C42A C37A 119.4(8) . . ?
C41A C42A C37A 120.0 . . ?
Cl2 C100 Cl4 108.5(8) . . ?
Cl2 C100 Cl3 111.6(8) . . ?
Cl4 C100 Cl3 106.2(9) . . ?
Cl2 C100 H100 110.2 . . ?
Cl4 C100 H100 110.2 . . ?
Cl3 C100 H100 110.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -2.4(10) . . . . ?
Cd1 N1 C1 C2 177.5(5) . . . . ?
N1 C1 C2 C3 -0.4(11) . . . . ?
C1 C2 C3 C4 2.3(10) . . . . ?
C2 C3 C4 C5 -1.5(10) . . . . ?
C2 C3 C4 C6 178.4(6) . . . . ?
C1 N1 C5 C4 3.3(10) . . . . ?
Cd1 N1 C5 C4 -176.6(5) . . . . ?
C3 C4 C5 N1 -1.3(10) . . . . ?
C6 C4 C5 N1 178.8(6) . . . . ?
C5 C4 C6 C7 150.0(6) . . . . ?
C3 C4 C6 C7 -29.9(9) . . . . ?
C5 C4 C6 C10 -29.3(9) . . . . ?
C3 C4 C6 C10 150.9(6) . . . . ?
C10 C6 C7 N2 -0.8(9) . . . . ?
C4 C6 C7 N2 180.0(6) . . . . ?
C6 C7 N2 C8 -1.1(9) . . . . ?
C6 C7 N2 Ir1 170.8(5) . . . . ?
C7 N2 C8 C9 1.5(9) . . . . ?
Ir1 N2 C8 C9 -171.0(4) . . . . ?
C7 N2 C8 C11 179.6(5) . . . . ?
Ir1 N2 C8 C11 7.1(6) . . . . ?
N2 C8 C9 C10 -0.1(9) . . . . ?
C11 C8 C9 C10 -178.0(5) . . . . ?
C7 C6 C10 C9 2.2(9) . . . . ?
C4 C6 C10 C9 -178.6(6) . . . . ?
C8 C9 C10 C6 -1.8(9) . . . . ?
N2 C8 C11 N3 -10.9(8) . . . . ?
C9 C8 C11 N3 167.2(5) . . . . ?
N2 C8 C11 C15 169.7(6) . . . . ?
C9 C8 C11 C15 -12.2(9) . . . . ?
C15 C11 N3 C12 0.9(9) . . . . ?
C8 C11 N3 C12 -178.5(5) . . . . ?
C15 C11 N3 Ir1 -171.2(5) . . . . ?
C8 C11 N3 Ir1 9.4(6) . . . . ?
C11 N3 C12 C13 -2.2(9) . . . . ?
Ir1 N3 C12 C13 169.2(4) . . . . ?
N3 C12 C13 C14 1.6(9) . . . . ?
N3 C12 C13 C16 -175.2(5) . . . . ?
C12 C13 C14 C15 0.3(9) . . . . ?
C16 C13 C14 C15 177.0(6) . . . . ?
N3 C11 C15 C14 0.9(9) . . . . ?
C8 C11 C15 C14 -179.7(5) . . . . ?
C13 C14 C15 C11 -1.5(9) . . . . ?
C12 C13 C16 C17 135.3(6) . . . . ?
C14 C13 C16 C17 -41.4(9) . . . . ?
C12 C13 C16 C20 -40.7(9) . . . . ?
C14 C13 C16 C20 142.6(7) . . . . ?
C20 C16 C17 N4 -2.5(10) . . . . ?
C13 C16 C17 N4 -178.7(6) . . . . ?
C16 C17 N4 C18 1.0(10) . . . . ?
C16 C17 N4 Cd2 -179.1(5) . . . . ?
C17 N4 C18 C19 0.8(10) . . . . ?
Cd2 N4 C18 C19 -179.1(5) . . . . ?
N4 C18 C19 C20 -1.0(10) . . . . ?
C17 C16 C20 C19 2.2(9) . . . . ?
C13 C16 C20 C19 178.2(6) . . . . ?
C18 C19 C20 C16 -0.6(10) . . . . ?
C25 N5 C21 C22 0.0 . . . . ?
Ir1 N5 C21 C22 174.9(10) . . . . ?
N5 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 N5 0.0 . . . . ?
C23 C24 C25 C26 179.9(13) . . . . ?
C21 N5 C25 C24 0.0 . . . . ?
Ir1 N5 C25 C24 -175.5(8) . . . . ?
C21 N5 C25 C26 -179.9(11) . . . . ?
Ir1 N5 C25 C26 4.6(9) . . . . ?
C24 C25 C26 C27 173.0(9) . . . . ?
N5 C25 C26 C27 -7.1(11) . . . . ?
C24 C25 C26 C31 -3.0(16) . . . . ?
N5 C25 C26 C31 176.9(9) . . . . ?
C31 C26 C27 C28 0.0 . . . . ?
C25 C26 C27 C28 -176.1(12) . . . . ?
C31 C26 C27 Ir1 -177.7(11) . . . . ?
C25 C26 C27 Ir1 6.2(11) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
Ir1 C27 C28 C29 177.4(13) . . . . ?
C27 C28 C29 F3 -177.3(16) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
F3 C29 C30 C31 177.4(15) . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C26 0.0 . . . . ?
C27 C26 C31 C30 0.0 . . . . ?
C25 C26 C31 C30 175.8(13) . . . . ?
C36 N6 C32 C33 0.0 . . . . ?
Ir1 N6 C32 C33 171.6(10) . . . . ?
N6 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 N6 0.0 . . . . ?
C34 C35 C36 C37 177.4(13) . . . . ?
C32 N6 C36 C35 0.0 . . . . ?
Ir1 N6 C36 C35 -172.6(9) . . . . ?
C32 N6 C36 C37 -177.8(11) . . . . ?
Ir1 N6 C36 C37 9.6(9) . . . . ?
C35 C36 C37 C38 177.5(8) . . . . ?
N6 C36 C37 C38 -5.0(11) . . . . ?
C35 C36 C37 C42 -5.6(15) . . . . ?
N6 C36 C37 C42 172.0(7) . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
C36 C37 C38 C39 177.0(11) . . . . ?
C42 C37 C38 Ir1 -179.4(8) . . . . ?
C36 C37 C38 Ir1 -2.4(9) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
Ir1 C38 C39 C40 179.3(10) . . . . ?
C38 C39 C40 F4 179.6(12) . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
F4 C40 C41 C42 -179.6(12) . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C37 0.0 . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
C36 C37 C42 C41 -176.9(11) . . . . ?
C36A N6A C32A C33A 0.0 . . . . ?
Ir1 N6A C32A C33A -179.1(8) . . . . ?
C36A N6A C32A C28A 176.8(11) . . . . ?
Ir1 N6A C32A C28A -2.3(10) . . . . ?
N6A C32A C33A C34A 0.0 . . . . ?
C28A C32A C33A C34A -176.4(13) . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C35A C36A N6A 0.0 . . . . ?
C32A N6A C36A C35A 0.0 . . . . ?
Ir1 N6A C36A C35A 179.1(8) . . . . ?
C31A C26A C27A C28A 0.0 . . . . ?
C31A C26A C27A Ir1 -171.0(12) . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
Ir1 C27A C28A C29A 172.1(10) . . . . ?
C26A C27A C28A C32A -173.9(14) . . . . ?
Ir1 C27A C28A C32A -1.9(9) . . . . ?
C33A C32A C28A C27A 179.3(7) . . . . ?
N6A C32A C28A C27A 2.7(11) . . . . ?
C33A C32A C28A C29A 5.5(17) . . . . ?
N6A C32A C28A C29A -171.0(9) . . . . ?
C27A C28A C29A C30A 0.0 . . . . ?
C32A C28A C29A C30A 173.5(15) . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
C29A C30A C31A F1 -179.2(16) . . . . ?
C29A C30A C31A C26A 0.0 . . . . ?
C27A C26A C31A F1 179.1(17) . . . . ?
C27A C26A C31A C30A 0.0 . . . . ?
C25A N5A C21A C22A 0.0 . . . . ?
Ir1 N5A C21A C22A -178.1(7) . . . . ?
C25A N5A C21A C39A -176.7(8) . . . . ?
Ir1 N5A C21A C39A 5.2(7) . . . . ?
N5A C21A C22A C23A 0.0 . . . . ?
C39A C21A C22A C23A 176.2(9) . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C23A C24A C25A N5A 0.0 . . . . ?
C21A N5A C25A C24A 0.0 . . . . ?
Ir1 N5A C25A C24A 178.0(7) . . . . ?
C42A C37A C38A C39A 0.0 . . . . ?
C42A C37A C38A Ir1 -170.3(7) . . . . ?
C37A C38A C39A C40A 0.0 . . . . ?
Ir1 C38A C39A C40A 171.5(6) . . . . ?
C37A C38A C39A C21A 179.1(9) . . . . ?
Ir1 C38A C39A C21A -9.4(7) . . . . ?
N5A C21A C39A C38A 3.0(8) . . . . ?
C22A C21A C39A C38A -173.4(6) . . . . ?
N5A C21A C39A C40A -177.9(6) . . . . ?
C22A C21A C39A C40A 5.7(11) . . . . ?
C38A C39A C40A C41A 0.0 . . . . ?
C21A C39A C40A C41A -179.1(9) . . . . ?
C39A C40A C41A C42A 0.0 . . . . ?
C40A C41A C42A F2 176.4(10) . . . . ?
C40A C41A C42A C37A 0.0 . . . . ?
C38A C37A C42A F2 -176.5(10) . . . . ?
C38A C37A C42A C41A 0.0 . . . . ?

_refine_diff_density_max         1.786
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.143

####################################################################### 
# 
# 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_cp1br
_database_code_depnum_ccdc_archive 'CCDC 1980611'
loop_
_audit_author_name
_audit_author_address
'Nathalie Kyritsakas'
;CNRS
France
;
_audit_update_record             
;
2021-10-05 deposited with the CCDC.	2021-10-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_cp1br               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.906 Why?
RESPONSE: Crystals were poorly diffracting. Our detector did not allow to collect more data. Data collection strategy is not optimal due to the age of the diffractometer.
;
_vrf_PLAT911_cp1br               
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        755 Report
RESPONSE: Crystals were poorly diffracting. Our detector did not allow to collect more data. Data collection strategy is not optimal due to the age of the diffractometer.
;
# Added during the CSD deposition process: Tuesday 05 October 2021 11:07 AM
# end Validation Reply Form

_audit_creation_date             2020-10-19
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2020.10.13 svn.r053cc71d for OlexSys, GUI svn.r5830)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H60 Br7.28 Cd3 Cl0.72 Ir2 N12, 2(C H Cl3)'
_chemical_formula_sum            'C86 H62 Br7.28 Cd3 Cl6.72 Ir2 N12'
_chemical_formula_weight         2805.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6808(5)
_cell_length_b                   14.3456(7)
_cell_length_c                   17.4662(8)
_cell_angle_alpha                92.283(2)
_cell_angle_beta                 105.186(2)
_cell_angle_gamma                106.412(2)
_cell_volume                     2228.52(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    32800
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.
_cell_measurement_theta_min      2.5
_shelx_estimated_absorpt_T_max   0.564
_shelx_estimated_absorpt_T_min   0.533
_exptl_absorpt_coefficient_mu    7.196
_exptl_absorpt_correction_T_max  0.568
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.090
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1329
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.906
_diffrn_reflns_Laue_measured_fraction_max 0.816
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32847
_diffrn_reflns_point_group_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.816
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.144
_diffrn_reflns_theta_min         2.265
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.816
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8392
_reflns_number_total             10746
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         1.780
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         10746
_refine_ls_number_restraints     935
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0479P)²+3.8644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1093
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C25-C26 = C37-C36
 1.54 with sigma of 0.02
 Ir1-C36 = Ir1-C32
 2.84 with sigma of 0.02
 C1_1-Cl1_1 = C1_1-Cl2_1 = C1_1-Cl3_1
 1.78 with sigma of 0.02
 C1_1-Cl1_1 \\sim C1_1-Cl2_1 \\sim C1_1-Cl3_1
 with sigma of 0.02
 Cl1_1-Cl2_1 \\sim Cl2_1-Cl3_1 \\sim Cl3_1-Cl1_1
 with sigma of 0.04
 Cl2_1-Cl1_1 \\sim Cl2A-Cl1A
 with sigma of 0.04
 Cl2_1-Cl3_1 \\sim Cl2A-Cl3A
 with sigma of 0.04
 C1_1-Cl2_1 \\sim C1A-Cl2A
 with sigma of 0.02
 Cl3_1-Cl1_1 \\sim Cl3A-Cl1A
 with sigma of 0.04
 C1_1-Cl3_1 \\sim C1A-Cl3A
 with sigma of 0.02
 C1_1-Cl1_1 \\sim C1A-Cl1A
 with sigma of 0.02
3. Restrained planarity
 N6, C32, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1A
Uanis(Cl2) = Uanis(Br2)
Uanis(Cl) = Uanis(Br1)
Uanis(N5) = Uanis(C21) = Uanis(C22) = Uanis(C23) = Uanis(C24) = Uanis(C25)
Uanis(C26) = Uanis(C27) = Uanis(C28) = Uanis(C29) = Uanis(C30) = Uanis(C31)
Uanis(C37A) = Uanis(C38A) = Uanis(C39A) = Uanis(C40A) = Uanis(C41A) =
Uanis(C42A)
Uanis(C26A) = Uanis(C27A) = Uanis(C28A) = Uanis(C29A) = Uanis(C30A) =
Uanis(C31A)
Uanis(N6) = Uanis(C32) = Uanis(C33) = Uanis(C34) = Uanis(C35) = Uanis(C36) =
Uanis(C37) = Uanis(C38) = Uanis(C39) = Uanis(C40) = Uanis(C41) = Uanis(C42)
5. Rigid body (RIGU) restrains
 C1_1, Cl1_1, Cl2_1, Cl3_1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1A, Cl2A, Cl3A, Cl1A, C1_1, Cl2_1, Cl3_1, Cl1_1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Others
 Sof(Br1)=1-FVAR(1)
 Sof(Cl)=FVAR(1)
 Sof(Br2)=1-FVAR(2)
 Sof(Cl2)=FVAR(2)
 Fixed Sof: N5(0.45) C21(0.45) H21(0.45) C22(0.45) H22(0.45) C23(0.45)
 H23(0.45) C24(0.45) H24(0.45) C25(0.45) C26(0.45) C27(0.45) C28(0.45)
 H28(0.45) C29(0.45) H29(0.45) C30(0.45) H30(0.45) C31(0.45) H31(0.45) N6(0.45)
 C32(0.45) H32(0.45) C33(0.45) H33(0.45) C34(0.45) H34(0.45) C35(0.45)
 H35(0.45) C36(0.45) C37(0.45) C38(0.45) C39(0.45) H39(0.45) C40(0.45)
 H40(0.45) C41(0.45) H41(0.45) C42(0.45) H42(0.45) N6A(0.55) C32A(0.55)
 C33A(0.55) H33A(0.55) C34A(0.55) H34A(0.55) C35A(0.55) H35A(0.55) C36A(0.55)
 H36A(0.55) C26A(0.55) H26A(0.55) C27A(0.55) C28A(0.55) C29A(0.55) H29A(0.55)
 C30A(0.55) H30A(0.55) C31A(0.55) H31A(0.55) N5A(0.55) C21A(0.55) C22A(0.55)
 H22A(0.55) C23A(0.55) H23A(0.55) C24A(0.55) H24A(0.55) C25A(0.55) H25A(0.55)
 C37A(0.55) H37A(0.55) C38A(0.55) C39A(0.55) C40A(0.55) H40A(0.55) C41A(0.55)
 H41A(0.55) C42A(0.55) H42A(0.55) C1A(0.45) H1A(0.45) Cl2A(0.45) Cl3A(0.45)
 Cl1A(0.45) C1(0.55) H1(0.55) Cl2(0.55) Cl3(0.55) Cl1(0.55)
7.a Ternary CH refined with riding coordinates:
 C1A(H1A), C1(H1)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C7(H7), C9(H9), C10(H10), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C39(H39), C40(H40), C41(H41), C42(H42), C33A(H33A),
 C34A(H34A), C35A(H35A), C36A(H36A), C26A(H26A), C29A(H29A), C30A(H30A),
 C31A(H31A), C22A(H22A), C23A(H23A), C24A(H24A), C25A(H25A), C37A(H37A),
 C40A(H40A), C41A(H41A), C42A(H42A)
7.c Fitted hexagon refined as free rotating group:
 N5(C21,C22,C23,C24,C25), C26(C27,C28,C29,C30,C31), N6(C32,C33,C34,C35,C36),
 C37(C38,C39,C40,C41,C42), N6A(C32A,C33A,C34A,C35A,C36A), C26A(C27A,C28A,C29A,
 C30A,C31A), N5A(C21A,C22A,C23A,C24A,C25A), C37A(C38A,C39A,C40A,C41A,C42A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cd2 Cd 1.500000 1.000000 0.000000 0.03054(14) Uani 1 2 d S . P . .
N1 N 0.0313(5) 0.3371(3) 0.1564(3) 0.0374(12) Uani 1 1 d . . . . .
C1 C 0.0654(6) 0.3003(4) 0.2259(4) 0.0391(14) Uani 1 1 d . . . . .
H1 H -0.012354 0.252653 0.239317 0.047 Uiso 1 1 calc R U . . .
C2 C 0.2044(7) 0.3276(4) 0.2778(4) 0.0399(14) Uani 1 1 d . . . . .
H2 H 0.222949 0.298963 0.326107 0.048 Uiso 1 1 calc R U . . .
C3 C 0.3209(7) 0.3981(4) 0.2602(4) 0.0381(14) Uani 1 1 d . . . . .
H3 H 0.420060 0.417328 0.295411 0.046 Uiso 1 1 calc R U . . .
C4 C 0.2871(6) 0.4395(4) 0.1893(3) 0.0317(12) Uani 1 1 d . . . . .
C5 C 0.1409(6) 0.4062(4) 0.1395(4) 0.0350(12) Uani 1 1 d . . . . .
H5 H 0.117516 0.433934 0.091003 0.042 Uiso 1 1 calc R U . . .
C6 C 0.4041(5) 0.5153(4) 0.1662(3) 0.0324(12) Uani 1 1 d . . . . .
C7 C 0.5211(6) 0.5796(4) 0.2258(4) 0.0357(13) Uani 1 1 d . . . . .
H7 H 0.523317 0.573193 0.279982 0.043 Uiso 1 1 calc R U . . .
N2 N 0.6308(5) 0.6503(3) 0.2102(3) 0.0314(10) Uani 1 1 d . . . . .
C8 C 0.6297(5) 0.6598(4) 0.1344(3) 0.0268(11) Uani 1 1 d . . . . .
C9 C 0.5142(6) 0.5992(4) 0.0713(3) 0.0321(12) Uani 1 1 d . . . . .
H9 H 0.513811 0.606931 0.017433 0.038 Uiso 1 1 calc R U . . .
C10 C 0.4010(6) 0.5281(4) 0.0883(3) 0.0322(12) Uani 1 1 d . . . . .
H10 H 0.320203 0.487553 0.045920 0.039 Uiso 1 1 calc R U . . .
C11 C 0.7538(6) 0.7410(4) 0.1224(3) 0.0303(11) Uani 1 1 d . . . . .
N3 N 0.8385(5) 0.8032(3) 0.1882(3) 0.0307(10) Uani 1 1 d . . . . .
C12 C 0.9501(6) 0.8808(4) 0.1836(4) 0.0329(12) Uani 1 1 d . . . . .
H12 H 1.005648 0.925818 0.230250 0.040 Uiso 1 1 calc R U . . .
C13 C 0.9872(6) 0.8975(4) 0.1125(4) 0.0316(12) Uani 1 1 d . . . . .
C14 C 0.9040(6) 0.8321(4) 0.0457(4) 0.0359(13) Uani 1 1 d . . . . .
H14 H 0.928706 0.840504 -0.003250 0.043 Uiso 1 1 calc R U . . .
C15 C 0.7837(6) 0.7539(4) 0.0495(3) 0.0338(12) Uani 1 1 d . . . . .
H15 H 0.723033 0.710087 0.002894 0.041 Uiso 1 1 calc R U . . .
C16 C 1.1203(6) 0.9809(4) 0.1138(3) 0.0306(12) Uani 1 1 d . . . . .
C17 C 1.2197(6) 0.9666(4) 0.0741(3) 0.0322(12) Uani 1 1 d . . . . .
H17 H 1.198357 0.903802 0.046005 0.039 Uiso 1 1 calc R U . . .
N4 N 1.3443(5) 1.0361(3) 0.0728(3) 0.0325(10) Uani 1 1 d . . . . .
C18 C 1.3748(6) 1.1233(4) 0.1128(3) 0.0344(13) Uani 1 1 d . . . . .
H18 H 1.463418 1.173021 0.112441 0.041 Uiso 1 1 calc R U . . .
C19 C 1.2827(6) 1.1450(4) 0.1554(4) 0.0375(13) Uani 1 1 d . . . . .
H19 H 1.307103 1.208464 0.183062 0.045 Uiso 1 1 calc R U . . .
C20 C 1.1543(6) 1.0718(4) 0.1566(3) 0.0347(13) Uani 1 1 d . . . . .
H20 H 1.090601 1.083875 0.186347 0.042 Uiso 1 1 calc R U . . .
N5 N 0.6526(9) 0.8433(6) 0.2854(6) 0.0437(14) Uani 0.45 1 d G U P A 1
C21 C 0.4982(10) 0.8098(5) 0.2505(6) 0.0437(14) Uani 0.45 1 d G . P A 1
H21 H 0.451187 0.743733 0.226729 0.052 Uiso 0.45 1 calc R U P A 1
C22 C 0.4124(7) 0.8729(6) 0.2503(5) 0.0437(14) Uani 0.45 1 d G . P A 1
H22 H 0.306826 0.849971 0.226369 0.052 Uiso 0.45 1 calc R U P A 1
C23 C 0.4811(9) 0.9695(6) 0.2850(6) 0.0437(14) Uani 0.45 1 d G U P A 1
H23 H 0.422512 1.012618 0.284833 0.052 Uiso 0.45 1 calc R U P A 1
C24 C 0.6356(9) 1.0030(5) 0.3199(5) 0.0437(14) Uani 0.45 1 d G . P A 1
H24 H 0.682559 1.069029 0.343657 0.052 Uiso 0.45 1 calc R U P A 1
C25 C 0.7213(7) 0.9399(7) 0.3201(6) 0.0437(14) Uani 0.45 1 d DG . P A 1
Cl2 Cl -0.096(4) 0.363(2) -0.0328(19) 0.0426(3) Uani 0.090(5) 1 d . U P B 7
C26 C 0.8832(7) 0.9601(7) 0.3584(6) 0.0510(17) Uani 0.45 1 d DG U P A 1
C27 C 0.9415(9) 0.8817(5) 0.3613(6) 0.0510(17) Uani 0.45 1 d G U P A 1
C28 C 1.0936(10) 0.8970(6) 0.3971(6) 0.0510(17) Uani 0.45 1 d G U P A 1
H28 H 1.133503 0.843421 0.399112 0.061 Uiso 0.45 1 calc R U P A 1
C29 C 1.1874(7) 0.9905(7) 0.4300(5) 0.0510(17) Uani 0.45 1 d G U P A 1
H29 H 1.291363 1.000894 0.454528 0.061 Uiso 0.45 1 calc R U P A 1
C30 C 1.1291(8) 1.0688(5) 0.4271(6) 0.0510(17) Uani 0.45 1 d G U P A 1
H30 H 1.193176 1.132756 0.449627 0.061 Uiso 0.45 1 calc R U P A 1
C31 C 0.9770(9) 1.0536(6) 0.3913(6) 0.0510(17) Uani 0.45 1 d G . P A 1
H31 H 0.937126 1.107148 0.389311 0.061 Uiso 0.45 1 calc R U P A 1
Br3 Br -0.33143(7) 0.37738(5) 0.14335(4) 0.04775(17) Uani 1 1 d . . . . .
N6 N 0.9336(10) 0.6763(7) 0.3093(6) 0.0566(12) Uani 0.45 1 d G U P A 1
C32 C 1.0269(12) 0.6755(8) 0.2610(5) 0.0566(12) Uani 0.45 1 d DG . P A 1
H32 H 1.019998 0.710367 0.215798 0.068 Uiso 0.45 1 calc R U P A 1
C33 C 1.1303(10) 0.6235(8) 0.2789(5) 0.0566(12) Uani 0.45 1 d G . P A 1
H33 H 1.194089 0.622883 0.245931 0.068 Uiso 0.45 1 calc R U P A 1
C34 C 1.1405(11) 0.5724(8) 0.3451(6) 0.0566(12) Uani 0.45 1 d G U P A 1
H34 H 1.211135 0.536889 0.357368 0.068 Uiso 0.45 1 calc R U P A 1
C35 C 1.0472(11) 0.5733(8) 0.3934(5) 0.0566(12) Uani 0.45 1 d G . P A 1
H35 H 1.054090 0.538379 0.438673 0.068 Uiso 0.45 1 calc R U P A 1
C36 C 0.9438(9) 0.6253(7) 0.3755(5) 0.0566(12) Uani 0.45 1 d DG . P A 1
Cd1 Cd -0.21647(4) 0.27934(3) 0.06193(3) 0.03334(11) Uani 1 1 d . . . . .
C37 C 0.8391(11) 0.6388(9) 0.4184(6) 0.0566(12) Uani 0.45 1 d DG U P A 1
C38 C 0.7519(13) 0.6992(9) 0.3908(6) 0.0566(12) Uani 0.45 1 d G U P A 1
C39 C 0.6411(12) 0.7062(8) 0.4258(6) 0.0566(12) Uani 0.45 1 d G U P A 1
H39 H 0.581439 0.747547 0.406894 0.068 Uiso 0.45 1 calc R U P A 1
C40 C 0.6176(11) 0.6528(9) 0.4883(6) 0.0566(12) Uani 0.45 1 d G U P A 1
H40 H 0.541887 0.657569 0.512214 0.068 Uiso 0.45 1 calc R U P A 1
C41 C 0.7049(12) 0.5923(8) 0.5159(6) 0.0566(12) Uani 0.45 1 d G U P A 1
H41 H 0.688812 0.555810 0.558670 0.068 Uiso 0.45 1 calc R U P A 1
C42 C 0.8156(11) 0.5853(8) 0.4809(6) 0.0566(12) Uani 0.45 1 d G . P A 1
H42 H 0.875291 0.544027 0.499806 0.068 Uiso 0.45 1 calc R U P A 1
N6A N 0.9626(6) 0.6963(5) 0.3160(4) 0.0304(19) Uani 0.55 1 d G U P A 2
C32A C 1.1029(8) 0.7512(4) 0.3651(5) 0.054(3) Uani 0.55 1 d G . P A 2
C33A C 1.2224(7) 0.7125(6) 0.3794(6) 0.082(5) Uani 0.55 1 d G . P A 2
H33A H 1.318275 0.750029 0.413005 0.098 Uiso 0.55 1 calc R U P A 2
C34A C 1.2016(8) 0.6188(6) 0.3447(7) 0.076(5) Uani 0.55 1 d G U P A 2
H34A H 1.283228 0.592364 0.354502 0.092 Uiso 0.55 1 calc R U P A 2
C35A C 1.0613(9) 0.5639(5) 0.2956(6) 0.067(4) Uani 0.55 1 d G U P A 2
H35A H 1.047047 0.499925 0.271835 0.080 Uiso 0.55 1 calc R U P A 2
C36A C 0.9418(7) 0.6027(5) 0.2812(5) 0.053(3) Uani 0.55 1 d G . P A 2
H36A H 0.845911 0.565151 0.247669 0.063 Uiso 0.55 1 calc R U P A 2
Ir1 Ir 0.79681(2) 0.76251(2) 0.29780(2) 0.03244(8) Uani 1 1 d D . . . .
C26A C 0.9780(7) 0.9688(6) 0.3968(6) 0.0573(14) Uani 0.55 1 d G U P A 2
H26A H 0.886656 0.984995 0.382814 0.069 Uiso 0.55 1 calc R U P A 2
C27A C 0.9791(8) 0.8753(5) 0.3737(6) 0.0573(14) Uani 0.55 1 d G U P A 2
C28A C 1.1127(10) 0.8516(4) 0.3942(6) 0.0573(14) Uani 0.55 1 d G U P A 2
C29A C 1.2452(8) 0.9215(6) 0.4379(5) 0.0573(14) Uani 0.55 1 d G . P A 2
H29A H 1.336574 0.905329 0.451881 0.069 Uiso 0.55 1 calc R U P A 2
C30A C 1.2441(7) 1.0151(5) 0.4610(5) 0.0573(14) Uani 0.55 1 d G U P A 2
H30A H 1.334711 1.062851 0.490779 0.069 Uiso 0.55 1 calc R U P A 2
C31A C 1.1105(9) 1.0387(4) 0.4405(5) 0.0573(14) Uani 0.55 1 d G U P A 2
H31A H 1.109753 1.102687 0.456246 0.069 Uiso 0.55 1 calc R U P A 2
Cl Cl 1.4466(15) 0.8231(14) 0.0493(13) 0.0316(4) Uani 0.270(5) 1 d . U P C 5
N5A N 0.6486(7) 0.8381(5) 0.3027(4) 0.030(2) Uani 0.55 1 d G U P A 2
C21A C 0.5655(9) 0.8123(5) 0.3567(4) 0.046(3) Uani 0.55 1 d G . P A 2
C22A C 0.4559(10) 0.8561(7) 0.3603(5) 0.070(4) Uani 0.55 1 d G . P A 2
H22A H 0.399093 0.838532 0.397233 0.084 Uiso 0.55 1 calc R U P A 2
C23A C 0.4296(10) 0.9257(7) 0.3099(6) 0.074(4) Uani 0.55 1 d G U P A 2
H23A H 0.354701 0.955675 0.312430 0.089 Uiso 0.55 1 calc R U P A 2
C24A C 0.5127(11) 0.9515(6) 0.2559(5) 0.058(4) Uani 0.55 1 d G U P A 2
H24A H 0.494703 0.999065 0.221514 0.070 Uiso 0.55 1 calc R U P A 2
C25A C 0.6223(9) 0.9077(5) 0.2523(4) 0.049(3) Uani 0.55 1 d G . P A 2
H25A H 0.679100 0.925312 0.215401 0.059 Uiso 0.55 1 calc R U P A 2
Br4 Br -0.23865(6) 0.10410(4) 0.12440(4) 0.03894(15) Uani 1 1 d . . . . .
C37A C 0.7868(8) 0.6520(6) 0.4475(5) 0.0564(14) Uani 0.55 1 d G U P A 2
H37A H 0.871359 0.634159 0.441998 0.068 Uiso 0.55 1 calc R U P A 2
C38A C 0.7329(10) 0.7154(7) 0.3982(5) 0.0564(14) Uani 0.55 1 d G U P A 2
C39A C 0.6092(10) 0.7416(6) 0.4062(5) 0.0564(14) Uani 0.55 1 d G U P A 2
C40A C 0.5394(8) 0.7044(6) 0.4634(5) 0.0564(14) Uani 0.55 1 d G . P A 2
H40A H 0.454823 0.722260 0.468876 0.068 Uiso 0.55 1 calc R U P A 2
C41A C 0.5933(9) 0.6410(6) 0.5126(5) 0.0564(14) Uani 0.55 1 d G U P A 2
H41A H 0.545522 0.615606 0.551721 0.068 Uiso 0.55 1 calc R U P A 2
C42A C 0.7170(9) 0.6149(6) 0.5046(5) 0.0564(14) Uani 0.55 1 d G U P A 2
H42A H 0.753789 0.571555 0.538283 0.068 Uiso 0.55 1 calc R U P A 2
Br1 Br 1.47552(15) 0.83009(19) 0.05584(17) 0.0316(4) Uani 0.730(5) 1 d . U P C
6
Br2 Br -0.10744(12) 0.34370(8) -0.05410(6) 0.0426(3) Uani 0.910(5) 1 d . U P B
8
C1A C 0.6956(18) 0.2534(10) 0.3330(13) 0.099(8) Uani 0.45 1 d D U P D 1
H1A H 0.676794 0.249263 0.273705 0.119 Uiso 0.45 1 calc R U P D 1
Cl2A Cl 0.5342(19) 0.1888(12) 0.3604(15) 0.217(8) Uani 0.45 1 d D U P D 1
Cl3A Cl 0.8351(12) 0.2019(8) 0.3782(7) 0.152(3) Uani 0.45 1 d D . P D 1
Cl1A Cl 0.7467(15) 0.3719(8) 0.3771(8) 0.176(5) Uani 0.45 1 d D U P D 1
C1_1 C 0.7027(11) 0.3052(8) 0.3411(10) 0.086(5) Uani 0.55 1 d D U P E 2
H1_1 H 0.693688 0.304178 0.282685 0.104 Uiso 0.55 1 calc R U P E 2
Cl2_1 Cl 0.5422(8) 0.2208(5) 0.3560(5) 0.0886(15) Uani 0.55 1 d D U P E 2
Cl3_1 Cl 0.8707(7) 0.2829(6) 0.3920(5) 0.134(2) Uani 0.55 1 d D . P E 2
Cl1_1 Cl 0.7178(7) 0.4241(5) 0.3826(4) 0.1047(16) Uani 0.55 1 d D U P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd2 N4 2.356(4) 2_875 ?
Cd2 N4 2.356(4) . ?
Cd2 Cl 2.67(2) 2_875 ?
Cd2 Cl 2.67(2) . ?
Cd2 Br4 2.8423(6) 2_665 ?
Cd2 Br4 2.8423(6) 1_765 ?
Cd2 Br1 2.633(3) . ?
Cd2 Br1 2.633(3) 2_875 ?
N1 C1 1.342(8) . ?
N1 C5 1.338(6) . ?
N1 Cd1 2.420(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.349(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(9) . ?
C4 C5 1.389(8) . ?
C4 C6 1.486(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(8) . ?
C6 C10 1.375(8) . ?
C7 H7 0.9500 . ?
C7 N2 1.340(6) . ?
N2 C8 1.334(7) . ?
N2 Ir1 2.138(4) . ?
C8 C9 1.396(7) . ?
C8 C11 1.484(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(7) . ?
C10 H10 0.9500 . ?
C11 N3 1.341(7) . ?
C11 C15 1.387(7) . ?
N3 C12 1.336(6) . ?
N3 Ir1 2.128(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(8) . ?
C13 C14 1.372(8) . ?
C13 C16 1.485(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(6) . ?
C16 C20 1.384(7) . ?
C17 H17 0.9500 . ?
C17 N4 1.336(6) . ?
N4 C18 1.324(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(7) . ?
C20 H20 0.9500 . ?
N5 C21 1.3900 . ?
N5 C25 1.3900 . ?
N5 Ir1 2.028(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C25 C26 1.472(8) . ?
Cl2 Cd1 2.43(3) . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 C28 1.3900 . ?
C27 Ir1 1.949(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C31 1.3900 . ?
C31 H31 0.9500 . ?
Br3 Cd1 2.6063(7) . ?
N6 C32 1.3900 . ?
N6 C36 1.3900 . ?
N6 Ir1 2.032(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C36 1.3900 . ?
C36 C37 1.456(8) . ?
Cd1 Cl 2.560(16) 2_665 ?
Cd1 Br4 2.7554(7) . ?
Cd1 Br1 2.7929(19) 2_665 ?
Cd1 Br2 2.6064(11) . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C38 Ir1 1.979(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C42 1.3900 . ?
C42 H42 0.9500 . ?
N6A C32A 1.3900 . ?
N6A C36A 1.3900 . ?
N6A Ir1 2.049(5) . ?
C32A C33A 1.3900 . ?
C32A C28A 1.476(8) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.3900 . ?
C34A H34A 0.9500 . ?
C34A C35A 1.3900 . ?
C35A H35A 0.9500 . ?
C35A C36A 1.3900 . ?
C36A H36A 0.9500 . ?
Ir1 C27A 2.116(5) . ?
Ir1 N5A 2.044(5) . ?
Ir1 C38A 2.084(5) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.3900 . ?
C26A C31A 1.3900 . ?
C27A C28A 1.3900 . ?
C28A C29A 1.3900 . ?
C29A H29A 0.9500 . ?
C29A C30A 1.3900 . ?
C30A H30A 0.9500 . ?
C30A C31A 1.3900 . ?
C31A H31A 0.9500 . ?
N5A C21A 1.3900 . ?
N5A C25A 1.3900 . ?
C21A C22A 1.3900 . ?
C21A C39A 1.442(8) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.3900 . ?
C23A H23A 0.9500 . ?
C23A C24A 1.3900 . ?
C24A H24A 0.9500 . ?
C24A C25A 1.3900 . ?
C25A H25A 0.9500 . ?
C37A H37A 0.9500 . ?
C37A C38A 1.3900 . ?
C37A C42A 1.3900 . ?
C38A C39A 1.3900 . ?
C39A C40A 1.3900 . ?
C40A H40A 0.9500 . ?
C40A C41A 1.3900 . ?
C41A H41A 0.9500 . ?
C41A C42A 1.3900 . ?
C42A H42A 0.9500 . ?
C1A H1A 1.0000 . ?
C1A Cl2A 1.772(14) . ?
C1A Cl3A 1.745(14) . ?
C1A Cl1A 1.718(13) . ?
C1_1 H1_1 1.0000 . ?
C1_1 Cl2_1 1.768(10) . ?
C1_1 Cl3_1 1.760(11) . ?
C1_1 Cl1_1 1.778(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cd2 N4 180.00(12) 2_875 . ?
N4 Cd2 Cl 88.4(4) . . ?
N4 Cd2 Cl 91.6(4) . 2_875 ?
N4 Cd2 Cl 91.6(4) 2_875 . ?
N4 Cd2 Cl 88.4(4) 2_875 2_875 ?
N4 Cd2 Br4 91.00(12) . 1_765 ?
N4 Cd2 Br4 89.00(12) . 2_665 ?
N4 Cd2 Br4 91.00(12) 2_875 2_665 ?
N4 Cd2 Br4 89.00(12) 2_875 1_765 ?
N4 Cd2 Br1 89.08(12) 2_875 . ?
N4 Cd2 Br1 89.08(12) . 2_875 ?
N4 Cd2 Br1 90.92(12) . . ?
N4 Cd2 Br1 90.92(12) 2_875 2_875 ?
Br4 Cd2 Br4 180.0 1_765 2_665 ?
Br1 Cd2 Br1 180.0 2_875 . ?
C1 N1 Cd1 122.1(3) . . ?
C5 N1 C1 117.7(5) . . ?
C5 N1 Cd1 120.2(4) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.3(5) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.7(6) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 121.1 . . ?
C4 C3 C2 117.9(6) . . ?
C4 C3 H3 121.1 . . ?
C3 C4 C6 121.4(5) . . ?
C5 C4 C3 118.2(5) . . ?
C5 C4 C6 120.4(5) . . ?
N1 C5 C4 123.1(6) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C7 C6 C4 119.1(5) . . ?
C10 C6 C4 123.5(5) . . ?
C10 C6 C7 117.4(5) . . ?
C6 C7 H7 118.5 . . ?
N2 C7 C6 122.9(5) . . ?
N2 C7 H7 118.5 . . ?
C7 N2 Ir1 124.5(4) . . ?
C8 N2 C7 119.2(5) . . ?
C8 N2 Ir1 115.8(3) . . ?
N2 C8 C9 121.1(4) . . ?
N2 C8 C11 115.7(5) . . ?
C9 C8 C11 123.1(5) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 118.9(5) . . ?
C10 C9 H9 120.5 . . ?
C6 C10 C9 120.4(5) . . ?
C6 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
N3 C11 C8 115.3(5) . . ?
N3 C11 C15 120.8(5) . . ?
C15 C11 C8 124.0(5) . . ?
C11 N3 Ir1 116.0(3) . . ?
C12 N3 C11 120.2(5) . . ?
C12 N3 Ir1 123.5(4) . . ?
N3 C12 H12 119.1 . . ?
N3 C12 C13 121.9(5) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C16 118.6(5) . . ?
C14 C13 C12 118.0(5) . . ?
C14 C13 C16 123.3(5) . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(5) . . ?
C15 C14 H14 119.9 . . ?
C11 C15 C14 118.8(5) . . ?
C11 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C17 C16 C13 118.9(5) . . ?
C17 C16 C20 117.8(5) . . ?
C20 C16 C13 123.2(4) . . ?
C16 C17 H17 118.1 . . ?
N4 C17 C16 123.7(5) . . ?
N4 C17 H17 118.1 . . ?
C17 N4 Cd2 119.4(3) . . ?
C18 N4 Cd2 122.6(3) . . ?
C18 N4 C17 118.1(4) . . ?
N4 C18 H18 118.6 . . ?
N4 C18 C19 122.7(5) . . ?
C19 C18 H18 118.6 . . ?
C18 C19 H19 120.8 . . ?
C20 C19 C18 118.5(5) . . ?
C20 C19 H19 120.8 . . ?
C16 C20 C19 119.1(5) . . ?
C16 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C21 N5 C25 120.0 . . ?
C21 N5 Ir1 126.5(5) . . ?
C25 N5 Ir1 113.4(5) . . ?
N5 C21 H21 120.0 . . ?
N5 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
N5 C25 C26 112.2(7) . . ?
C24 C25 N5 120.0 . . ?
C24 C25 C26 127.7(7) . . ?
C27 C26 C25 117.8(7) . . ?
C27 C26 C31 120.0 . . ?
C31 C26 C25 122.2(7) . . ?
C26 C27 C28 120.0 . . ?
C26 C27 Ir1 112.6(5) . . ?
C28 C27 Ir1 126.8(5) . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C26 C31 H31 120.0 . . ?
C30 C31 C26 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 N6 C36 120.0 . . ?
C32 N6 Ir1 123.7(5) . . ?
C36 N6 Ir1 115.9(5) . . ?
N6 C32 H32 120.0 . . ?
C33 C32 N6 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C36 C35 H35 120.0 . . ?
N6 C36 C37 110.5(7) . . ?
C35 C36 N6 120.0 . . ?
C35 C36 C37 129.5(7) . . ?
N1 Cd1 Cl2 85.2(8) . . ?
N1 Cd1 Br3 93.67(12) . . ?
N1 Cd1 Cl 162.4(5) . 2_665 ?
N1 Cd1 Br4 85.76(12) . . ?
N1 Cd1 Br1 164.43(13) . 2_665 ?
N1 Cd1 Br2 90.87(11) . . ?
Cl2 Cd1 Br3 117.7(8) . . ?
Cl2 Cd1 Br4 135.8(8) . . ?
Br3 Cd1 Br4 105.93(2) . . ?
Br3 Cd1 Br1 100.30(6) . 2_665 ?
Cl Cd1 Br3 102.8(4) 2_665 . ?
Cl Cd1 Br4 83.7(5) 2_665 . ?
Br4 Cd1 Br1 83.83(6) . 2_665 ?
Br2 Cd1 Br3 124.12(3) . . ?
Br2 Cd1 Br4 129.95(3) . . ?
C38 C37 C36 118.7(8) . . ?
C38 C37 C42 120.0 . . ?
C42 C37 C36 121.0(8) . . ?
C37 C38 Ir1 113.1(6) . . ?
C39 C38 C37 120.0 . . ?
C39 C38 Ir1 126.8(6) . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42 120.0 . . ?
C32A N6A C36A 120.0 . . ?
C32A N6A Ir1 116.3(4) . . ?
C36A N6A Ir1 123.7(4) . . ?
N6A C32A C28A 114.7(6) . . ?
C33A C32A N6A 120.0 . . ?
C33A C32A C28A 125.2(6) . . ?
C32A C33A H33A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
N6A C36A H36A 120.0 . . ?
C35A C36A N6A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
N3 Ir1 N2 76.53(16) . . ?
N5 Ir1 N2 89.9(3) . . ?
N5 Ir1 N3 89.4(3) . . ?
N5 Ir1 N6 177.5(4) . . ?
C27 Ir1 N2 168.6(4) . . ?
C27 Ir1 N3 94.1(4) . . ?
C27 Ir1 N5 83.5(4) . . ?
C27 Ir1 N6 98.8(4) . . ?
C27 Ir1 C38 94.9(5) . . ?
N6 Ir1 N2 88.0(3) . . ?
N6 Ir1 N3 91.4(3) . . ?
C38 Ir1 N2 95.1(4) . . ?
C38 Ir1 N3 169.2(4) . . ?
C38 Ir1 N5 97.5(4) . . ?
C38 Ir1 N6 81.3(4) . . ?
N6A Ir1 N2 96.5(2) . . ?
N6A Ir1 N3 89.7(2) . . ?
N6A Ir1 C27A 79.6(3) . . ?
N6A Ir1 C38A 93.6(3) . . ?
C27A Ir1 N2 172.3(3) . . ?
C27A Ir1 N3 96.7(3) . . ?
N5A Ir1 N2 92.6(2) . . ?
N5A Ir1 N3 98.5(2) . . ?
N5A Ir1 N6A 168.9(3) . . ?
N5A Ir1 C27A 92.0(3) . . ?
N5A Ir1 C38A 78.9(3) . . ?
C38A Ir1 N2 98.1(3) . . ?
C38A Ir1 N3 174.0(3) . . ?
C38A Ir1 C27A 88.9(4) . . ?
C27A C26A H26A 120.0 . . ?
C27A C26A C31A 120.0 . . ?
C31A C26A H26A 120.0 . . ?
C26A C27A Ir1 126.3(4) . . ?
C28A C27A Ir1 113.4(4) . . ?
C28A C27A C26A 120.0 . . ?
C27A C28A C32A 115.9(6) . . ?
C27A C28A C29A 120.0 . . ?
C29A C28A C32A 124.1(6) . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C29A C30A C31A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C26A C31A H31A 120.0 . . ?
C30A C31A C26A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
Cd1 Cl Cd2 102.6(7) 2_665 . ?
C21A N5A Ir1 116.4(4) . . ?
C21A N5A C25A 120.0 . . ?
C25A N5A Ir1 123.5(4) . . ?
N5A C21A C22A 120.0 . . ?
N5A C21A C39A 113.3(6) . . ?
C22A C21A C39A 126.7(6) . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
N5A C25A H25A 120.0 . . ?
C24A C25A N5A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
Cd1 Br4 Cd2 93.57(2) . 1_345 ?
C38A C37A H37A 120.0 . . ?
C38A C37A C42A 120.0 . . ?
C42A C37A H37A 120.0 . . ?
C37A C38A Ir1 126.6(4) . . ?
C37A C38A C39A 120.0 . . ?
C39A C38A Ir1 112.7(4) . . ?
C38A C39A C21A 116.9(6) . . ?
C40A C39A C21A 123.0(6) . . ?
C40A C39A C38A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C41A C40A C39A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C42A C41A C40A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C37A C42A H42A 120.0 . . ?
C41A C42A C37A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
Cd2 Br1 Cd1 97.48(8) . 2_665 ?
Cl2A C1A H1A 112.2 . . ?
Cl3A C1A H1A 112.2 . . ?
Cl3A C1A Cl2A 105.5(12) . . ?
Cl1A C1A H1A 112.2 . . ?
Cl1A C1A Cl2A 106.2(12) . . ?
Cl1A C1A Cl3A 108.1(11) . . ?
Cl2_1 C1_1 H1_1 110.1 . . ?
Cl2_1 C1_1 Cl1_1 108.6(7) . . ?
Cl3_1 C1_1 H1_1 110.1 . . ?
Cl3_1 C1_1 Cl2_1 112.6(8) . . ?
Cl3_1 C1_1 Cl1_1 105.4(7) . . ?
Cl1_1 C1_1 H1_1 110.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cp2cl_sq
_database_code_depnum_ccdc_archive 'CCDC 1980617'
loop_
_audit_author_name
_audit_author_address
'Nathalie Kyritsakas'
;CNRS
France
;
_audit_update_record             
;
2021-10-05 deposited with the CCDC.	2021-10-10 downloaded from the CCDC.
;
_audit_creation_date             2021-07-22
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6225)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H56 Cd3 Cl8 F4 Ir2 N12, 1.7(C1 H1 Cl3)'
_chemical_formula_sum            'C85.70 H57.70 Cd3 Cl13.10 F4 Ir2 N12'
_chemical_formula_weight         2517.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5750(3)
_cell_length_b                   14.2134(4)
_cell_length_c                   17.6636(5)
_cell_angle_alpha                91.8870(10)
_cell_angle_beta                 105.5820(10)
_cell_angle_gamma                106.2460(10)
_cell_volume                     2207.85(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5400
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.
_cell_measurement_theta_min      2.5
_shelx_estimated_absorpt_T_max   0.705
_shelx_estimated_absorpt_T_min   0.680
_exptl_absorpt_coefficient_mu    4.171
_exptl_absorpt_correction_T_max  0.719
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1213
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            98748
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.149
_diffrn_reflns_theta_min         2.279
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10286
_reflns_number_total             11895
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.828
_refine_diff_density_min         -1.443
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         11895
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0486P)²+5.4542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0956
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C42A-F1A = C29-F1
 1.44 with sigma of 0.02
 C40-F2
 1.44 with sigma of 0.02
 C100-Cl2 = Cl3-C100 = C100-Cl4
 1.74 with sigma of 0.02
 C25-C26 = C37-C36
 1.54 with sigma of 0.02
 Ir1-C36 = Ir1-C32
 2.84 with sigma of 0.02
 C100-Cl4 \\sim C43-Cl4A
 with sigma of 0.02
 Cl2-Cl4 \\sim Cl2A-Cl4A
 with sigma of 0.04
 C100-H100 \\sim C43-H43
 with sigma of 0.02
 Cl3-Cl4 \\sim Cl3A-Cl4A
 with sigma of 0.04
 H100-Cl2 \\sim H43-Cl2A
 with sigma of 0.04
 C100-Cl2 \\sim C43-Cl2A
 with sigma of 0.02
 H100-Cl3 \\sim H43-Cl3A
 with sigma of 0.04
 C100-Cl3 \\sim C43-Cl3A
 with sigma of 0.02
 H100-Cl4 \\sim H43-Cl4A
 with sigma of 0.04
 Cl2-Cl3 \\sim Cl2A-Cl3A
 with sigma of 0.04
3. Restrained planarity
 N6, C32, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42
 with sigma of 0.1
 N5, C21, C22, C23, C24, C25, C26, C27, C28, C29, C30, C31, F1
 with sigma of 0.1
 C42, C37, C38, C39, C40, C41, C35, C36, N6, C32, C33, C34
 with sigma of 0.1
 C27A, C26A, C31A, C30A, C29A, C28A
 with sigma of 0.1
 C38A, C39A, C40A, C41A, C42A, C37A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C37) = Uanis(C38) = Uanis(C39) = Uanis(C40) = Uanis(C41) = Uanis(C42)
Uanis(C26) = Uanis(C27) = Uanis(C28) = Uanis(C29) = Uanis(C30) = Uanis(C31)
Uanis(C26A) = Uanis(C27A) = Uanis(C28A) = Uanis(C29A) = Uanis(C30A) =
Uanis(C31A)
Uanis(N6) = Uanis(C32) = Uanis(C33) = Uanis(C34) = Uanis(C35) = Uanis(C36)
Uanis(N6A) = Uanis(C32A) = Uanis(C33A) = Uanis(C34A) = Uanis(C35A) = Uanis(C36A)
Uanis(N5) = Uanis(C21) = Uanis(C22) = Uanis(C23) = Uanis(C24) = Uanis(C25)
Uanis(N5A) = Uanis(C21A) = Uanis(C22A) = Uanis(C23A) = Uanis(C24A) = Uanis(C25A)
5. Others
 Sof(N6A)=Sof(C32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=
 Sof(H35A)=Sof(C36A)=Sof(H36A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(C28A)=
 Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(N5A)=Sof(C21A)=Sof(C22A)=
 Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25A)=
 Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(C39A)=Sof(C40A)=Sof(H40A)=Sof(C41A)=
 Sof(H41A)=Sof(C42A)=Sof(F1A)=Sof(F2A)=1-FVAR(1)
 Sof(N5)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(C24)=
 Sof(H24)=Sof(C25)=Sof(C26)=Sof(C27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(C30)=
 Sof(H30)=Sof(C31)=Sof(H31)=Sof(N6)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=
 Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(C37)=Sof(C38)=Sof(C39)=
 Sof(H39)=Sof(C40)=Sof(C41)=Sof(H41)=Sof(C42)=Sof(H42)=Sof(F1)=Sof(F2)=FVAR(1)
 Fixed Sof: C100(0.7) H100(0.7) Cl2(0.7) Cl3(0.7) Cl4(0.7) C43(0.15) H43(0.15)
 Cl2A(0.15) Cl3A(0.15) Cl4A(0.15)
 Fixed Uiso: C43(0.1) H43(0.1) Cl2A(0.1) Cl3A(0.1) Cl4A(0.1)
6.a Ternary CH refined with riding coordinates:
 C100(H100), C43(H43)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C7(H7), C9(H9), C10(H10), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
 C35(H35), C39(H39), C41(H41), C42(H42), C33A(H33A), C34A(H34A), C35A(H35A),
 C36A(H36A), C26A(H26A), C29A(H29A), C30A(H30A), C22A(H22A), C23A(H23A),
 C24A(H24A), C25A(H25A), C37A(H37A), C40A(H40A), C41A(H41A)
6.c Fitted hexagon refined as free rotating group:
 N5(C21,C22,C23,C24,C25), C26(C27,C28,C29,C30,C31), N6(C32,C33,C34,C35,C36),
 C37(C38,C39,C40,C41,C42), N6A(C32A,C33A,C34A,C35A,C36A), C26A(C27A,C28A,C29A,
 C30A,C31A), N5A(C21A,C22A,C23A,C24A,C25A), C37A(C38A,C39A,C40A,C41A,C42A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
N1 N 0.0189(4) 0.3286(3) 0.1530(2) 0.0399(8) Uani 1 1 d . . . A 1
C1 C 0.0512(5) 0.2921(3) 0.2218(3) 0.0418(10) Uani 1 1 d . . . A 1
H1 H -0.027396 0.243145 0.234098 0.050 Uiso 1 1 calc R U . A 1
C2 C 0.1934(5) 0.3220(3) 0.2760(3) 0.0438(10) Uani 1 1 d . . . A 1
H2 H 0.212002 0.294479 0.324697 0.053 Uiso 1 1 calc R U . A 1
C3 C 0.3086(5) 0.3930(3) 0.2581(3) 0.0408(9) Uani 1 1 d . . . A 1
H3 H 0.408087 0.413864 0.293964 0.049 Uiso 1 1 calc R U . A 1
C4 C 0.2771(4) 0.4334(3) 0.1870(2) 0.0340(8) Uani 1 1 d . . . A 1
C5 C 0.1286(5) 0.3990(3) 0.1368(3) 0.0383(9) Uani 1 1 d . . . A 1
H5 H 0.104563 0.427123 0.088747 0.046 Uiso 1 1 calc R U . A 1
C6 C 0.3938(4) 0.5104(3) 0.1647(2) 0.0323(8) Uani 1 1 d . . . A 1
C7 C 0.5119(5) 0.5754(3) 0.2231(2) 0.0367(9) Uani 1 1 d . . . A 1
H7 H 0.515904 0.568641 0.276913 0.044 Uiso 1 1 calc R U . A 1
N2 N 0.6210(4) 0.6476(2) 0.2067(2) 0.0328(7) Uani 1 1 d . . . A 1
C8 C 0.6187(4) 0.6562(3) 0.1308(2) 0.0300(7) Uani 1 1 d . . . A 1
C9 C 0.5030(4) 0.5944(3) 0.0697(2) 0.0333(8) Uani 1 1 d . . . A 1
H9 H 0.502044 0.602084 0.016308 0.040 Uiso 1 1 calc R U . A 1
C10 C 0.3899(4) 0.5222(3) 0.0861(2) 0.0340(8) Uani 1 1 d . . . A 1
H10 H 0.309256 0.480418 0.044293 0.041 Uiso 1 1 calc R U . A 1
C11 C 0.7436(4) 0.7384(3) 0.1193(2) 0.0305(8) Uani 1 1 d . . . A 1
N3 N 0.8267(4) 0.8023(2) 0.1841(2) 0.0318(7) Uani 1 1 d . . . A 1
C12 C 0.9394(5) 0.8798(3) 0.1785(3) 0.0357(9) Uani 1 1 d . . . A 1
H12 H 0.994085 0.926359 0.223983 0.043 Uiso 1 1 calc R U . A 1
C13 C 0.9802(4) 0.8954(3) 0.1092(3) 0.0319(8) Uani 1 1 d . . . A 1
C14 C 0.8973(5) 0.8272(3) 0.0435(3) 0.0354(8) Uani 1 1 d . . . A 1
H14 H 0.923795 0.833943 -0.004605 0.042 Uiso 1 1 calc R U . A 1
C15 C 0.7764(5) 0.7496(3) 0.0477(3) 0.0355(8) Uani 1 1 d . . . A 1
H15 H 0.716428 0.704288 0.002097 0.043 Uiso 1 1 calc R U . A 1
C16 C 1.1136(4) 0.9789(3) 0.1102(2) 0.0326(8) Uani 1 1 d . . . A 1
C17 C 1.2152(4) 0.9638(3) 0.0714(3) 0.0331(8) Uani 1 1 d . . . A 1
H17 H 1.194458 0.900500 0.044018 0.040 Uiso 1 1 calc R U . A 1
N4 N 1.3416(4) 1.0347(2) 0.0710(2) 0.0334(7) Uani 1 1 d . . . A 1
C18 C 1.3708(5) 1.1227(3) 0.1105(3) 0.0367(9) Uani 1 1 d . . . A 1
H18 H 1.460052 1.173171 0.110533 0.044 Uiso 1 1 calc R U . A 1
C19 C 1.2767(5) 1.1437(3) 0.1514(3) 0.0410(10) Uani 1 1 d . . . A 1
H19 H 1.301304 1.207275 0.179241 0.049 Uiso 1 1 calc R U . A 1
C20 C 1.1462(5) 1.0707(3) 0.1513(3) 0.0375(9) Uani 1 1 d . . . A 1
H20 H 1.079714 1.083427 0.179007 0.045 Uiso 1 1 calc R U . A 1
N5 N 0.6366(6) 0.8386(4) 0.2827(4) 0.0450(9) Uani 0.492(3) 1 d G . P A 1
C21 C 0.4819(7) 0.8038(3) 0.2437(4) 0.0450(9) Uani 0.492(3) 1 d G . P A 1
H21 H 0.438766 0.738589 0.217189 0.054 Uiso 0.492(3) 1 calc R U P A 1
C22 C 0.3903(5) 0.8644(4) 0.2436(4) 0.0450(9) Uani 0.492(3) 1 d G . P A 1
H22 H 0.284611 0.840591 0.216992 0.054 Uiso 0.492(3) 1 calc R U P A 1
C23 C 0.4535(6) 0.9598(4) 0.2824(4) 0.0450(9) Uani 0.492(3) 1 d G . P A 1
H23 H 0.390870 1.001202 0.282367 0.054 Uiso 0.492(3) 1 calc R U P A 1
C24 C 0.6081(6) 0.9946(3) 0.3214(4) 0.0450(9) Uani 0.492(3) 1 d G . P A 1
H24 H 0.651285 1.059812 0.347939 0.054 Uiso 0.492(3) 1 calc R U P A 1
C25 C 0.6997(5) 0.9340(4) 0.3215(3) 0.0450(9) Uani 0.492(3) 1 d DG . P A 1
Cl5 Cl -0.11982(13) 0.33825(9) -0.04881(7) 0.0479(3) Uani 1 1 d . . . . .
C26 C 0.8612(5) 0.9570(5) 0.3566(4) 0.0549(12) Uani 0.492(3) 1 d DG . P A 1
C27 C 0.9286(7) 0.8824(4) 0.3551(5) 0.0549(12) Uani 0.492(3) 1 d G . P A 1
C28 C 1.0835(7) 0.9015(4) 0.3910(4) 0.0549(12) Uani 0.492(3) 1 d G . P A 1
H28 H 1.129531 0.850512 0.390067 0.066 Uiso 0.492(3) 1 calc R U P A 1
C29 C 1.1709(5) 0.9953(5) 0.4284(4) 0.0549(12) Uani 0.492(3) 1 d DG . P A 1
C30 C 1.1035(7) 1.0699(4) 0.4298(4) 0.0549(12) Uani 0.492(3) 1 d G . P A 1
H30 H 1.163275 1.133941 0.455297 0.066 Uiso 0.492(3) 1 calc R U P A 1
C31 C 0.9487(7) 1.0508(4) 0.3939(4) 0.0549(12) Uani 0.492(3) 1 d G . P A 1
H31 H 0.902618 1.101773 0.394868 0.066 Uiso 0.492(3) 1 calc R U P A 1
Cl6 Cl -0.34067(14) 0.36606(9) 0.13611(7) 0.0496(3) Uani 1 1 d . . . . .
N6 N 0.9403(6) 0.6840(5) 0.3031(4) 0.0493(10) Uani 0.492(3) 1 d G . P A 1
C32 C 1.0296(7) 0.6834(5) 0.2528(3) 0.0493(10) Uani 0.492(3) 1 d DG . P A 1
H32 H 1.016721 0.717347 0.207189 0.059 Uiso 0.492(3) 1 calc R U P A 1
C33 C 1.1379(7) 0.6333(5) 0.2693(3) 0.0493(10) Uani 0.492(3) 1 d G . P A 1
H33 H 1.198931 0.632904 0.234924 0.059 Uiso 0.492(3) 1 calc R U P A 1
C34 C 1.1567(7) 0.5836(5) 0.3360(4) 0.0493(10) Uani 0.492(3) 1 d G . P A 1
H34 H 1.230707 0.549349 0.347293 0.059 Uiso 0.492(3) 1 calc R U P A 1
C35 C 1.0674(7) 0.5842(5) 0.3863(3) 0.0493(10) Uani 0.492(3) 1 d G . P A 1
H35 H 1.080274 0.550237 0.431928 0.059 Uiso 0.492(3) 1 calc R U P A 1
C36 C 0.9591(6) 0.6343(5) 0.3698(3) 0.0493(10) Uani 0.492(3) 1 d DG . P A 1
Cd1 Cd -0.22983(3) 0.27147(2) 0.05887(2) 0.03520(7) Uani 1 1 d . . . . .
C37 C 0.8521(7) 0.6397(5) 0.4113(3) 0.0524(12) Uani 0.492(3) 1 d DG . P A 1
C38 C 0.7535(9) 0.6949(5) 0.3845(3) 0.0524(12) Uani 0.492(3) 1 d G . P A 1
C39 C 0.6468(9) 0.6999(6) 0.4233(4) 0.0524(12) Uani 0.492(3) 1 d G . P A 1
H39 H 0.579346 0.737625 0.404976 0.063 Uiso 0.492(3) 1 calc R U P A 1
C40 C 0.6387(7) 0.6496(6) 0.4889(4) 0.0524(12) Uani 0.492(3) 1 d DG . P A 1
C41 C 0.7373(9) 0.5943(6) 0.5157(3) 0.0524(12) Uani 0.492(3) 1 d G . P A 1
H41 H 0.731781 0.559947 0.560579 0.063 Uiso 0.492(3) 1 calc R U P A 1
C42 C 0.8441(8) 0.5894(5) 0.4769(4) 0.0524(12) Uani 0.492(3) 1 d G . P A 1
H42 H 0.911470 0.551631 0.495279 0.063 Uiso 0.492(3) 1 calc R U P A 1
Cd2 Cd 1.500000 1.000000 0.000000 0.03016(9) Uani 1 2 d S . P . .
N6A N 0.9557(6) 0.6946(4) 0.3136(4) 0.0509(10) Uani 0.508(3) 1 d G . P A 2
C32A C 1.0963(7) 0.7484(4) 0.3644(4) 0.0509(10) Uani 0.508(3) 1 d G . P A 2
C33A C 1.2165(5) 0.7083(4) 0.3805(4) 0.0509(10) Uani 0.508(3) 1 d G . P A 2
H33A H 1.312611 0.745116 0.415176 0.061 Uiso 0.508(3) 1 calc R U P A 2
C34A C 1.1961(6) 0.6144(4) 0.3457(4) 0.0509(10) Uani 0.508(3) 1 d G . P A 2
H34A H 1.278259 0.587029 0.356681 0.061 Uiso 0.508(3) 1 calc R U P A 2
C35A C 1.0555(7) 0.5606(4) 0.2949(4) 0.0509(10) Uani 0.508(3) 1 d G . P A 2
H35A H 1.041552 0.496435 0.271191 0.061 Uiso 0.508(3) 1 calc R U P A 2
C36A C 0.9353(5) 0.6007(4) 0.2789(4) 0.0509(10) Uani 0.508(3) 1 d G . P A 2
H36A H 0.839195 0.563927 0.244194 0.061 Uiso 0.508(3) 1 calc R U P A 2
Ir1 Ir 0.78751(2) 0.76132(2) 0.29237(2) 0.03101(5) Uani 1 1 d D . . . .
C26A C 0.9734(6) 0.9695(5) 0.3880(4) 0.0524(11) Uani 0.508(3) 1 d G . P A 2
H26A H 0.882700 0.987797 0.371434 0.063 Uiso 0.508(3) 1 calc R U P A 2
C27A C 0.9720(6) 0.8739(4) 0.3677(4) 0.0524(11) Uani 0.508(3) 1 d G . P A 2
C28A C 1.1048(7) 0.8472(4) 0.3920(4) 0.0524(11) Uani 0.508(3) 1 d G . P A 2
C29A C 1.2389(6) 0.9161(4) 0.4367(4) 0.0524(11) Uani 0.508(3) 1 d G . P A 2
H29A H 1.329664 0.897807 0.453283 0.063 Uiso 0.508(3) 1 calc R U P A 2
C30A C 1.2403(6) 1.0117(4) 0.4570(4) 0.0524(11) Uani 0.508(3) 1 d G . P A 2
H30A H 1.331993 1.058789 0.487567 0.063 Uiso 0.508(3) 1 calc R U P A 2
C31A C 1.1076(7) 1.0384(4) 0.4327(4) 0.0524(11) Uani 0.508(3) 1 d G . P A 2
Cl1 Cl 1.47508(11) 0.83290(7) 0.05169(6) 0.03469(19) Uani 1 1 d . . . . .
N5A N 0.6370(6) 0.8388(4) 0.2956(3) 0.0417(8) Uani 0.508(3) 1 d G . P A 2
C21A C 0.5577(7) 0.8178(4) 0.3514(3) 0.0417(8) Uani 0.508(3) 1 d G . P A 2
C22A C 0.4530(6) 0.8668(4) 0.3563(3) 0.0417(8) Uani 0.508(3) 1 d G . P A 2
H22A H 0.398733 0.852416 0.394447 0.050 Uiso 0.508(3) 1 calc R U P A 2
C23A C 0.4276(6) 0.9368(4) 0.3055(3) 0.0417(8) Uani 0.508(3) 1 d G . P A 2
H23A H 0.356007 0.970288 0.308901 0.050 Uiso 0.508(3) 1 calc R U P A 2
C24A C 0.5069(7) 0.9578(4) 0.2497(3) 0.0417(8) Uani 0.508(3) 1 d G . P A 2
H24A H 0.489587 1.005688 0.214988 0.050 Uiso 0.508(3) 1 calc R U P A 2
C25A C 0.6117(6) 0.9088(4) 0.2447(3) 0.0417(8) Uani 0.508(3) 1 d G . P A 2
H25A H 0.665895 0.923217 0.206621 0.050 Uiso 0.508(3) 1 calc R U P A 2
Cl7 Cl -0.24860(11) 0.10259(7) 0.11618(6) 0.0393(2) Uani 1 1 d . . . . .
C37A C 0.7703(6) 0.6506(4) 0.4416(3) 0.042(2) Uani 0.508(3) 1 d G . P A 2
H37A H 0.851341 0.628106 0.435074 0.051 Uiso 0.508(3) 1 calc R U P A 2
C38A C 0.7201(6) 0.7165(4) 0.3928(3) 0.038(2) Uani 0.508(3) 1 d G . P A 2
C39A C 0.6015(6) 0.7494(4) 0.4023(3) 0.0377(18) Uani 0.508(3) 1 d G . P A 2
C40A C 0.5330(7) 0.7164(5) 0.4606(4) 0.051(2) Uani 0.508(3) 1 d G . P A 2
H40A H 0.451923 0.738940 0.467099 0.062 Uiso 0.508(3) 1 calc R U P A 2
C41A C 0.5831(8) 0.6506(6) 0.5094(4) 0.054(3) Uani 0.508(3) 1 d G . P A 2
H41A H 0.536330 0.628027 0.549207 0.065 Uiso 0.508(3) 1 calc R U P A 2
C42A C 0.7018(8) 0.6176(5) 0.4999(3) 0.051(3) Uani 0.508(3) 1 d DG . P A 2
C100 C 0.7027(11) 0.2902(9) 0.3338(6) 0.092(4) Uani 0.7 1 d D . P B 1
H100 H 0.691341 0.290044 0.275827 0.111 Uiso 0.7 1 calc DR U P B 1
Cl2 Cl 0.7287(4) 0.4096(3) 0.3726(2) 0.1344(15) Uani 0.7 1 d D . P B 1
Cl3 Cl 0.8517(5) 0.2418(6) 0.3758(3) 0.194(3) Uani 0.7 1 d D . P B 1
Cl4 Cl 0.5319(4) 0.2154(3) 0.3453(2) 0.0956(9) Uani 0.7 1 d D . P B 1
F1 F 1.3184(7) 1.0129(7) 0.4631(5) 0.091(3) Uani 0.492(3) 1 d D . P A 1
F2 F 0.5324(10) 0.6511(8) 0.5231(5) 0.078(3) Uani 0.492(3) 1 d D . P A 1
F1A F 0.7490(10) 0.5538(6) 0.5465(4) 0.079(2) Uani 0.508(3) 1 d D . P A 2
F2A F 1.1111(9) 1.1308(5) 0.4472(5) 0.085(2) Uani 0.508(3) 1 d . . P A 2
C43 C 0.705(3) 0.2440(19) 0.3522(16) 0.100 Uiso 0.15 1 d D U P C 2
H43 H 0.726962 0.193688 0.319945 0.100 Uiso 0.15 1 calc DR U P C 2
Cl2A Cl 0.6715(19) 0.3379(12) 0.2999(9) 0.100 Uiso 0.15 1 d D U P C 2
Cl3A Cl 0.8554(17) 0.2961(12) 0.4363(9) 0.100 Uiso 0.15 1 d D U P C 2
Cl4A Cl 0.543(2) 0.1937(13) 0.3813(11) 0.100 Uiso 0.15 1 d D U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.331(6) . ?
N1 C5 1.334(6) . ?
N1 Cd1 2.408(4) . y
C1 H1 0.9500 . ?
C1 C2 1.379(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(6) . ?
C4 C5 1.397(5) . ?
C4 C6 1.477(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(5) . ?
C6 C10 1.395(6) . ?
C7 H7 0.9500 . ?
C7 N2 1.346(5) . ?
N2 C8 1.346(5) . ?
N2 Ir1 2.132(3) . y
C8 C9 1.383(5) . ?
C8 C11 1.484(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.371(6) . ?
C10 H10 0.9500 . ?
C11 N3 1.345(5) . ?
C11 C15 1.387(6) . ?
N3 C12 1.337(5) . ?
N3 Ir1 2.115(3) . y
C12 H12 0.9500 . ?
C12 C13 1.388(6) . ?
C13 C14 1.384(6) . ?
C13 C16 1.477(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(5) . ?
C16 C20 1.385(6) . ?
C17 H17 0.9500 . ?
C17 N4 1.343(5) . ?
N4 C18 1.331(5) . ?
N4 Cd2 2.348(3) . y
C18 H18 0.9500 . ?
C18 C19 1.383(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(6) . ?
C20 H20 0.9500 . ?
N5 C21 1.3900 . ?
N5 C25 1.3900 . ?
N5 Ir1 2.023(4) . y
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C25 C26 1.439(6) . ?
Cl5 Cd1 2.5028(12) . y
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 C28 1.3900 . ?
C27 Ir1 1.946(4) . y
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C29 F1 1.327(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.3900 . ?
C31 H31 0.9500 . ?
Cl6 Cd1 2.5001(11) . y
N6 C32 1.3900 . ?
N6 C36 1.3900 . ?
N6 Ir1 2.037(4) . y
C32 H32 0.9500 . ?
C32 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C36 1.3900 . ?
C36 C37 1.427(6) . ?
Cd1 Cl1 2.6315(10) 2_665 y
Cd1 Cl7 2.6144(10) . y
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C38 Ir1 1.965(5) . y
C39 H39 0.9500 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C40 F2 1.320(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.3900 . ?
C42 H42 0.9500 . ?
Cd2 Cl1 2.5444(9) 2_875 y
Cd2 Cl1 2.5444(9) . y
Cd2 Cl7 2.7050(10) 1_765 y
Cd2 Cl7 2.7050(10) 2_665 y
N6A C32A 1.3900 . ?
N6A C36A 1.3900 . ?
N6A Ir1 2.046(4) . y
C32A C33A 1.3900 . ?
C32A C28A 1.443(6) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.3900 . ?
C34A H34A 0.9500 . ?
C34A C35A 1.3900 . ?
C35A H35A 0.9500 . ?
C35A C36A 1.3900 . ?
C36A H36A 0.9500 . ?
Ir1 C27A 2.114(4) . y
Ir1 N5A 2.054(4) . y
Ir1 C38A 2.104(4) . y
C26A H26A 0.9500 . ?
C26A C27A 1.3900 . ?
C26A C31A 1.3900 . ?
C27A C28A 1.3900 . ?
C28A C29A 1.3900 . ?
C29A H29A 0.9500 . ?
C29A C30A 1.3900 . ?
C30A H30A 0.9500 . ?
C30A C31A 1.3900 . ?
C31A F2A 1.319(8) . ?
N5A C21A 1.3900 . ?
N5A C25A 1.3900 . ?
C21A C22A 1.3900 . ?
C21A C39A 1.419(5) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.3900 . ?
C23A H23A 0.9500 . ?
C23A C24A 1.3900 . ?
C24A H24A 0.9500 . ?
C24A C25A 1.3900 . ?
C25A H25A 0.9500 . ?
C37A H37A 0.9500 . ?
C37A C38A 1.3900 . ?
C37A C42A 1.3900 . ?
C38A C39A 1.3900 . ?
C39A C40A 1.3900 . ?
C40A H40A 0.9500 . ?
C40A C41A 1.3900 . ?
C41A H41A 0.9500 . ?
C41A C42A 1.3900 . ?
C42A F1A 1.336(7) . ?
C100 H100 1.0000 . ?
C100 Cl2 1.734(12) . ?
C100 Cl3 1.753(10) . ?
C100 Cl4 1.751(10) . ?
C43 H43 1.0000 . ?
C43 Cl2A 1.70(2) . ?
C43 Cl3A 1.74(2) . ?
C43 Cl4A 1.74(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C5 118.2(4) . . ?
C1 N1 Cd1 121.9(3) . . ?
C5 N1 Cd1 119.9(3) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.1(4) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.6(4) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(4) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 117.3(4) . . ?
C3 C4 C6 122.2(4) . . ?
C5 C4 C6 120.4(4) . . ?
N1 C5 C4 123.3(4) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C7 C6 C4 119.8(4) . . ?
C7 C6 C10 117.5(4) . . ?
C10 C6 C4 122.6(3) . . ?
C6 C7 H7 118.6 . . ?
N2 C7 C6 122.7(4) . . ?
N2 C7 H7 118.6 . . ?
C7 N2 Ir1 124.4(3) . . ?
C8 N2 C7 119.1(3) . . ?
C8 N2 Ir1 116.1(2) . . ?
N2 C8 C9 121.0(4) . . ?
N2 C8 C11 114.8(3) . . ?
C9 C8 C11 124.1(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.9(4) . . ?
C10 C9 H9 120.0 . . ?
C6 C10 H10 120.2 . . ?
C9 C10 C6 119.6(4) . . ?
C9 C10 H10 120.2 . . ?
N3 C11 C8 115.3(4) . . ?
N3 C11 C15 121.1(4) . . ?
C15 C11 C8 123.5(4) . . ?
C11 N3 Ir1 116.3(3) . . ?
C12 N3 C11 119.2(4) . . ?
C12 N3 Ir1 124.0(3) . . ?
N3 C12 H12 118.5 . . ?
N3 C12 C13 123.0(4) . . ?
C13 C12 H12 118.5 . . ?
C12 C13 C16 119.1(4) . . ?
C14 C13 C12 117.3(4) . . ?
C14 C13 C16 123.5(4) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C11 C15 H15 120.4 . . ?
C14 C15 C11 119.1(4) . . ?
C14 C15 H15 120.4 . . ?
C17 C16 C13 118.8(3) . . ?
C20 C16 C13 122.9(4) . . ?
C20 C16 C17 118.2(4) . . ?
C16 C17 H17 118.6 . . ?
N4 C17 C16 122.9(4) . . ?
N4 C17 H17 118.6 . . ?
C17 N4 Cd2 119.2(3) . . ?
C18 N4 C17 118.1(3) . . ?
C18 N4 Cd2 122.7(3) . . ?
N4 C18 H18 118.6 . . ?
N4 C18 C19 122.8(4) . . ?
C19 C18 H18 118.6 . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 118.9(4) . . ?
C20 C19 H19 120.5 . . ?
C16 C20 H20 120.5 . . ?
C19 C20 C16 119.0(4) . . ?
C19 C20 H20 120.5 . . ?
C21 N5 C25 120.0 . . ?
C21 N5 Ir1 126.1(3) . . ?
C25 N5 Ir1 113.9(3) . . ?
N5 C21 H21 120.0 . . ?
C22 C21 N5 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
N5 C25 C26 111.7(5) . . ?
C24 C25 N5 120.0 . . ?
C24 C25 C26 128.3(5) . . ?
C27 C26 C25 118.7(5) . . ?
C27 C26 C31 120.0 . . ?
C31 C26 C25 121.3(5) . . ?
C26 C27 C28 120.0 . . ?
C26 C27 Ir1 112.5(4) . . ?
C28 C27 Ir1 127.3(4) . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
F1 C29 C28 119.8(6) . . ?
F1 C29 C30 120.2(6) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C26 C31 H31 120.0 . . ?
C30 C31 C26 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 N6 C36 120.0 . . ?
C32 N6 Ir1 125.2(3) . . ?
C36 N6 Ir1 114.7(3) . . ?
N6 C32 H32 120.0 . . ?
N6 C32 C33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C36 C35 H35 120.0 . . ?
N6 C36 C37 111.4(5) . . ?
C35 C36 N6 120.0 . . ?
C35 C36 C37 128.6(5) . . ?
N1 Cd1 Cl5 90.09(10) . . y
N1 Cd1 Cl6 93.17(10) . . y
N1 Cd1 Cl1 163.98(9) . 2_665 y
N1 Cd1 Cl7 85.59(9) . . y
Cl5 Cd1 Cl1 88.14(4) . 2_665 y
Cl5 Cd1 Cl7 129.91(4) . . y
Cl6 Cd1 Cl5 123.33(4) . . y
Cl6 Cd1 Cl1 101.10(4) . 2_665 y
Cl6 Cd1 Cl7 106.74(4) . . y
Cl7 Cd1 Cl1 83.37(3) . 2_665 y
C38 C37 C36 119.1(5) . . ?
C38 C37 C42 120.0 . . ?
C42 C37 C36 120.9(5) . . ?
C37 C38 Ir1 113.0(4) . . ?
C39 C38 C37 120.0 . . ?
C39 C38 Ir1 127.0(4) . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 C39 120.0 . . ?
F2 C40 C39 119.5(8) . . ?
F2 C40 C41 120.4(8) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42 120.0 . . ?
N4 Cd2 N4 180.0 . 2_875 y
N4 Cd2 Cl1 91.00(9) . . y
N4 Cd2 Cl1 89.00(9) . 2_875 y
N4 Cd2 Cl1 91.00(9) 2_875 2_875 y
N4 Cd2 Cl1 89.00(9) 2_875 . y
N4 Cd2 Cl7 88.74(9) 2_875 1_765 y
N4 Cd2 Cl7 88.74(9) . 2_665 y
N4 Cd2 Cl7 91.26(9) . 1_765 y
N4 Cd2 Cl7 91.26(9) 2_875 2_665 y
Cl1 Cd2 Cl1 180.00(5) 2_875 . y
Cl1 Cd2 Cl7 83.25(3) 2_875 1_765 y
Cl1 Cd2 Cl7 83.25(3) . 2_665 y
Cl1 Cd2 Cl7 96.75(3) 2_875 2_665 y
Cl1 Cd2 Cl7 96.75(3) . 1_765 y
Cl7 Cd2 Cl7 180.0 2_665 1_765 y
C32A N6A C36A 120.0 . . ?
C32A N6A Ir1 116.9(3) . . ?
C36A N6A Ir1 123.1(3) . . ?
N6A C32A C33A 120.0 . . ?
N6A C32A C28A 114.3(4) . . ?
C33A C32A C28A 125.6(4) . . ?
C32A C33A H33A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
N6A C36A H36A 120.0 . . ?
C35A C36A N6A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
N3 Ir1 N2 76.63(13) . . y
N5 Ir1 N2 89.88(19) . . y
N5 Ir1 N3 91.4(2) . . y
N5 Ir1 N6 179.5(3) . . y
C27 Ir1 N2 168.6(3) . . y
C27 Ir1 N3 94.8(3) . . y
C27 Ir1 N5 82.8(3) . . y
C27 Ir1 N6 96.8(3) . . y
C27 Ir1 C38 94.5(3) . . y
N6 Ir1 N2 90.5(2) . . y
N6 Ir1 N3 88.90(19) . . y
C38 Ir1 N2 95.2(3) . . y
C38 Ir1 N3 167.3(2) . . y
C38 Ir1 N5 98.3(3) . . y
C38 Ir1 N6 81.4(3) . . y
N6A Ir1 C27A 78.7(2) . . y
N6A Ir1 N5A 168.1(3) . . y
N6A Ir1 C38A 93.9(3) . . y
N5A Ir1 C27A 92.2(3) . . y
N5A Ir1 C38A 77.9(2) . . y
C38A Ir1 C27A 88.4(3) . . y
C27A C26A H26A 120.0 . . ?
C27A C26A C31A 120.0 . . ?
C31A C26A H26A 120.0 . . ?
C26A C27A Ir1 126.4(3) . . ?
C26A C27A C28A 120.0 . . ?
C28A C27A Ir1 113.3(3) . . ?
C27A C28A C32A 116.7(4) . . ?
C27A C28A C29A 120.0 . . ?
C29A C28A C32A 123.2(5) . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C29A C30A C31A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C30A C31A C26A 120.0 . . ?
F2A C31A C26A 119.9(5) . . ?
F2A C31A C30A 120.0(5) . . ?
Cd2 Cl1 Cd1 98.45(3) . 2_665 ?
C21A N5A Ir1 116.9(3) . . ?
C21A N5A C25A 120.0 . . ?
C25A N5A Ir1 123.1(3) . . ?
N5A C21A C39A 113.9(4) . . ?
C22A C21A N5A 120.0 . . ?
C22A C21A C39A 125.9(4) . . ?
C21A C22A H22A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
N5A C25A H25A 120.0 . . ?
C24A C25A N5A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
Cd1 Cl7 Cd2 94.93(3) . 1_345 ?
C38A C37A H37A 120.0 . . ?
C38A C37A C42A 120.0 . . ?
C42A C37A H37A 120.0 . . ?
C37A C38A Ir1 126.1(3) . . ?
C39A C38A Ir1 113.4(3) . . ?
C39A C38A C37A 120.0 . . ?
C38A C39A C21A 117.0(4) . . ?
C38A C39A C40A 120.0 . . ?
C40A C39A C21A 123.0(4) . . ?
C39A C40A H40A 120.0 . . ?
C41A C40A C39A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C42A C41A C40A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C41A C42A C37A 120.0 . . ?
F1A C42A C37A 120.2(5) . . ?
F1A C42A C41A 119.8(5) . . ?
Cl2 C100 H100 108.0 . . ?
Cl2 C100 Cl3 114.7(6) . . ?
Cl2 C100 Cl4 107.7(6) . . ?
Cl3 C100 H100 108.0 . . ?
Cl4 C100 H100 108.0 . . ?
Cl4 C100 Cl3 110.2(6) . . ?
Cl2A C43 H43 111.8 . . ?
Cl2A C43 Cl3A 107.2(15) . . ?
Cl2A C43 Cl4A 105.7(15) . . ?
Cl3A C43 H43 111.8 . . ?
Cl3A C43 Cl4A 108.3(16) . . ?
Cl4A C43 H43 111.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_[Ir(Fppy)2(L2)][PF6]
_database_code_depnum_ccdc_archive 'CCDC 1980612'
loop_
_audit_author_name
_audit_author_address
'Nathalie Kyritsakas'
;CNRS
France
;
_audit_update_record             
;
2020-01-29 deposited with the CCDC.	2021-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H20 Br2 F2 Ir N4, F6 P, C2 H3 N'
_chemical_formula_sum            'C34 H23 Br2 F8 Ir N5 P'
_chemical_formula_weight         1036.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   14.3846(9)
_cell_length_b                   9.9896(5)
_cell_length_c                   23.4281(13)
_cell_angle_alpha                90
_cell_angle_beta                 99.105(3)
_cell_angle_gamma                90
_cell_volume                     3324.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    46000
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_F_000             1984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    6.549
_shelx_estimated_absorpt_T_min   0.533
_shelx_estimated_absorpt_T_max   0.560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_T_max  0.568
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46738
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.087
_diffrn_reflns_theta_max         30.477
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             9513
_reflns_number_gt                7018
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0361P)²+6.3860P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9513
_refine_ls_number_parameters     461
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0863
_refine_ls_wR_factor_gt          0.0769
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.72721(2) 0.40166(2) 0.36517(2) 0.01960(5) Uani 1 1 d . . . . .
N1 N 0.7963(3) 0.2151(4) 0.38751(14) 0.0238(8) Uani 1 1 d . . . . .
C1 C 0.8142(4) 0.1640(5) 0.44120(19) 0.0299(11) Uani 1 1 d . . . . .
H1 H 0.7969 0.2138 0.4724 0.036 Uiso 1 1 calc R U . . .
C2 C 0.8568(4) 0.0423(5) 0.4521(2) 0.0336(12) Uani 1 1 d . . . . .
C3 C 0.8840(4) -0.0304(5) 0.4070(2) 0.0377(13) Uani 1 1 d . . . . .
H3 H 0.9139 -0.1150 0.4140 0.045 Uiso 1 1 calc R U . . .
C4 C 0.8672(4) 0.0218(5) 0.3522(2) 0.0336(12) Uani 1 1 d . . . . .
H4 H 0.8865 -0.0251 0.3208 0.040 Uiso 1 1 calc R U . . .
C5 C 0.8217(4) 0.1437(5) 0.34326(19) 0.0261(10) Uani 1 1 d . . . . .
Br1 Br 0.87620(5) -0.02704(6) 0.52747(2) 0.04783(16) Uani 1 1 d . . . . .
C6 C 0.7935(3) 0.2032(4) 0.28539(18) 0.0240(10) Uani 1 1 d . . . . .
N2 N 0.7514(3) 0.3234(4) 0.28320(14) 0.0218(8) Uani 1 1 d . . . . .
C7 C 0.7227(3) 0.3810(5) 0.23176(17) 0.0238(10) Uani 1 1 d . . . . .
H7 H 0.6944 0.4671 0.2301 0.029 Uiso 1 1 calc R U . . .
C8 C 0.7338(4) 0.3160(5) 0.18063(17) 0.0284(11) Uani 1 1 d . . . . .
C9 C 0.7760(4) 0.1941(5) 0.18242(19) 0.0333(12) Uani 1 1 d . . . . .
H9 H 0.7838 0.1495 0.1477 0.040 Uiso 1 1 calc R U . . .
C10 C 0.8071(4) 0.1361(5) 0.2353(2) 0.0313(11) Uani 1 1 d . . . . .
H10 H 0.8375 0.0514 0.2376 0.038 Uiso 1 1 calc R U . . .
Br2 Br 0.68723(4) 0.39419(6) 0.10867(2) 0.03975(13) Uani 1 1 d . . . . .
N3 N 0.8523(3) 0.5012(4) 0.38581(14) 0.0213(8) Uani 1 1 d . . . . .
C11 C 0.9147(4) 0.5210(5) 0.3497(2) 0.0306(11) Uani 1 1 d . . . . .
H11 H 0.9020 0.4831 0.3121 0.037 Uiso 1 1 calc R U . . .
C12 C 0.9955(4) 0.5929(5) 0.3644(2) 0.0372(12) Uani 1 1 d . . . . .
H12 H 1.0373 0.6061 0.3374 0.045 Uiso 1 1 calc R U . . .
C13 C 1.0155(4) 0.6465(5) 0.4198(2) 0.0349(12) Uani 1 1 d . . . . .
H13 H 1.0718 0.6960 0.4314 0.042 Uiso 1 1 calc R U . . .
C14 C 0.9525(4) 0.6267(5) 0.4576(2) 0.0307(11) Uani 1 1 d . . . . .
H14 H 0.9658 0.6616 0.4957 0.037 Uiso 1 1 calc R U . . .
C15 C 0.8696(4) 0.5560(5) 0.44013(18) 0.0250(10) Uani 1 1 d . . . . .
F1 F 0.5815(3) 0.4417(3) 0.56398(12) 0.0500(9) Uani 1 1 d . . . . .
C16 C 0.7950(4) 0.5307(5) 0.47414(17) 0.0259(10) Uani 1 1 d . . . . .
C17 C 0.7177(3) 0.4570(4) 0.44691(17) 0.0227(10) Uani 1 1 d . . . . .
C18 C 0.6454(4) 0.4268(5) 0.47782(18) 0.0299(11) Uani 1 1 d . . . . .
H18 H 0.5922 0.3762 0.4608 0.036 Uiso 1 1 calc R U . . .
C19 C 0.6533(4) 0.4729(5) 0.53427(19) 0.0340(12) Uani 1 1 d . . . . .
C20 C 0.7279(4) 0.5448(5) 0.56168(19) 0.0338(12) Uani 1 1 d . . . . .
H20 H 0.7302 0.5732 0.6006 0.041 Uiso 1 1 calc R U . . .
C21 C 0.7998(4) 0.5749(5) 0.53148(18) 0.0314(11) Uani 1 1 d . . . . .
H21 H 0.8525 0.6254 0.5493 0.038 Uiso 1 1 calc R U . . .
N4 N 0.5942(3) 0.3234(4) 0.35011(14) 0.0221(8) Uani 1 1 d . . . . .
C22 C 0.5723(4) 0.1938(5) 0.3576(2) 0.0312(11) Uani 1 1 d . . . . .
H22 H 0.6220 0.1312 0.3674 0.037 Uiso 1 1 calc R U . . .
C23 C 0.4814(4) 0.1494(6) 0.3516(2) 0.0410(14) Uani 1 1 d . . . . .
H23 H 0.4685 0.0577 0.3577 0.049 Uiso 1 1 calc R U . . .
C24 C 0.4081(4) 0.2391(6) 0.3366(2) 0.0375(13) Uani 1 1 d . . . . .
H24 H 0.3445 0.2103 0.3323 0.045 Uiso 1 1 calc R U . . .
C25 C 0.4298(4) 0.3709(5) 0.32799(19) 0.0306(11) Uani 1 1 d . . . . .
H25 H 0.3805 0.4336 0.3172 0.037 Uiso 1 1 calc R U . . .
C26 C 0.5226(3) 0.4133(5) 0.33480(16) 0.0242(10) Uani 1 1 d . . . . .
F2 F 0.6596(3) 0.9232(3) 0.30729(15) 0.0467(8) Uani 1 1 d . . . . .
C27 C 0.5555(3) 0.5493(5) 0.32720(16) 0.0227(9) Uani 1 1 d . . . . .
C28 C 0.6536(3) 0.5679(4) 0.33831(16) 0.0219(10) Uani 1 1 d . . . . .
C29 C 0.6876(4) 0.6972(5) 0.33124(18) 0.0269(10) Uani 1 1 d . . . . .
H29 H 0.7534 0.7144 0.3380 0.032 Uiso 1 1 calc R U . . .
C30 C 0.6253(4) 0.7981(5) 0.3145(2) 0.0321(12) Uani 1 1 d . . . . .
C31 C 0.5298(4) 0.7823(5) 0.3040(2) 0.0322(11) Uani 1 1 d . . . . .
H31 H 0.4892 0.8561 0.2931 0.039 Uiso 1 1 calc R U . . .
C32 C 0.4945(4) 0.6561(5) 0.30992(19) 0.0314(11) Uani 1 1 d . . . . .
H32 H 0.4284 0.6412 0.3022 0.038 Uiso 1 1 calc R U . . .
P1 P 0.90243(12) 0.77416(17) 0.69505(7) 0.0446(4) Uani 1 1 d . . . . .
F3 F 0.8575(4) 0.6346(4) 0.67846(18) 0.0946(18) Uani 1 1 d . . . . .
F4 F 0.8266(5) 0.8345(6) 0.6467(3) 0.132(2) Uani 1 1 d . . . . .
F5 F 0.9534(5) 0.9062(5) 0.7144(3) 0.129(3) Uani 1 1 d . . . . .
F6 F 0.9788(6) 0.7031(9) 0.7374(3) 0.188(4) Uani 1 1 d . . . . .
F7 F 0.9624(4) 0.7584(5) 0.6435(2) 0.108(2) Uani 1 1 d . . . . .
F8 F 0.8383(5) 0.7948(8) 0.7405(3) 0.165(4) Uani 1 1 d . . . . .
C33 C 0.5755(6) 0.7173(7) 0.9718(3) 0.069(2) Uani 1 1 d D . . . .
H33A H 0.5116 0.7278 0.9504 0.103 Uiso 1 1 calc R U . . .
H33B H 0.6198 0.7672 0.9521 0.103 Uiso 1 1 calc R U . . .
H33C H 0.5779 0.7521 1.0111 0.103 Uiso 1 1 calc R U . . .
C34 C 0.6010(5) 0.5757(7) 0.9743(2) 0.0479(16) Uani 1 1 d D . . . .
N5 N 0.6195(5) 0.4630(7) 0.9765(3) 0.076(2) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C28 2.016(4) . ?
Ir1 C17 2.018(4) . ?
Ir1 N3 2.045(4) . ?
Ir1 N4 2.046(4) . ?
Ir1 N1 2.138(4) . ?
Ir1 N2 2.152(3) . ?
N1 C1 1.344(5) . ?
N1 C5 1.355(5) . ?
C1 C2 1.367(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.388(7) . ?
C2 Br1 1.877(5) . ?
C3 C4 1.372(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.477(6) . ?
C6 N2 1.342(6) . ?
C6 C10 1.392(6) . ?
N2 C7 1.341(5) . ?
C7 C8 1.394(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.358(7) . ?
C8 Br2 1.883(5) . ?
C9 C10 1.377(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
N3 C11 1.342(5) . ?
N3 C15 1.372(5) . ?
C11 C12 1.363(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.456(6) . ?
F1 C19 1.371(6) . ?
C16 C17 1.400(7) . ?
C16 C21 1.405(6) . ?
C17 C18 1.392(6) . ?
C18 C19 1.388(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.364(8) . ?
C20 C21 1.376(7) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
N4 C22 1.350(6) . ?
N4 C26 1.371(6) . ?
C22 C23 1.368(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.374(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.458(6) . ?
F2 C30 1.364(6) . ?
C27 C32 1.400(7) . ?
C27 C28 1.406(7) . ?
C28 C29 1.400(6) . ?
C29 C30 1.364(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.367(8) . ?
C31 C32 1.375(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
P1 F8 1.529(5) . ?
P1 F6 1.533(7) . ?
P1 F5 1.542(5) . ?
P1 F3 1.560(4) . ?
P1 F4 1.564(6) . ?
P1 F7 1.599(5) . ?
C33 C34 1.460(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 N5 1.157(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
C28 Ir1 C17 87.68(16) . . ?
C28 Ir1 N3 94.15(17) . . ?
C17 Ir1 N3 80.30(17) . . ?
C28 Ir1 N4 80.21(17) . . ?
C17 Ir1 N4 93.82(16) . . ?
N3 Ir1 N4 172.07(14) . . ?
C28 Ir1 N1 174.51(16) . . ?
C17 Ir1 N1 96.03(16) . . ?
N3 Ir1 N1 90.48(15) . . ?
N4 Ir1 N1 95.46(15) . . ?
C28 Ir1 N2 99.91(14) . . ?
C17 Ir1 N2 172.22(17) . . ?
N3 Ir1 N2 97.31(14) . . ?
N4 Ir1 N2 89.21(13) . . ?
N1 Ir1 N2 76.53(13) . . ?
C1 N1 C5 118.7(4) . . ?
C1 N1 Ir1 125.0(3) . . ?
C5 N1 Ir1 116.3(3) . . ?
N1 C1 C2 121.7(4) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C1 C2 C3 119.7(4) . . ?
C1 C2 Br1 119.9(4) . . ?
C3 C2 Br1 120.3(4) . . ?
C4 C3 C2 118.9(5) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.1(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.8(4) . . ?
N1 C5 C6 115.0(4) . . ?
C4 C5 C6 123.2(4) . . ?
N2 C6 C10 121.4(4) . . ?
N2 C6 C5 116.9(4) . . ?
C10 C6 C5 121.7(4) . . ?
C7 N2 C6 119.5(3) . . ?
C7 N2 Ir1 125.1(3) . . ?
C6 N2 Ir1 115.3(3) . . ?
N2 C7 C8 120.8(4) . . ?
N2 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C9 C8 C7 120.2(4) . . ?
C9 C8 Br2 119.6(3) . . ?
C7 C8 Br2 120.2(4) . . ?
C8 C9 C10 119.0(4) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C9 C10 C6 119.1(5) . . ?
C9 C10 H10 120.4 . . ?
C6 C10 H10 120.4 . . ?
C11 N3 C15 119.0(4) . . ?
C11 N3 Ir1 125.0(3) . . ?
C15 N3 Ir1 115.9(3) . . ?
N3 C11 C12 123.2(4) . . ?
N3 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
C11 C12 C13 118.8(5) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C14 C13 C12 118.9(5) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 120.4(4) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
N3 C15 C14 119.8(4) . . ?
N3 C15 C16 113.4(4) . . ?
C14 C15 C16 126.8(4) . . ?
C17 C16 C21 121.1(4) . . ?
C17 C16 C15 116.3(4) . . ?
C21 C16 C15 122.6(5) . . ?
C18 C17 C16 118.8(4) . . ?
C18 C17 Ir1 127.1(4) . . ?
C16 C17 Ir1 114.1(3) . . ?
C19 C18 C17 117.9(5) . . ?
C19 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
C20 C19 F1 118.8(4) . . ?
C20 C19 C18 124.3(5) . . ?
F1 C19 C18 117.0(5) . . ?
C19 C20 C21 118.2(4) . . ?
C19 C20 H20 120.9 . . ?
C21 C20 H20 120.9 . . ?
C20 C21 C16 119.7(5) . . ?
C20 C21 H21 120.1 . . ?
C16 C21 H21 120.1 . . ?
C22 N4 C26 118.8(4) . . ?
C22 N4 Ir1 125.1(3) . . ?
C26 N4 Ir1 116.0(3) . . ?
N4 C22 C23 122.4(5) . . ?
N4 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C22 C23 C24 119.5(5) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 118.4(5) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
C24 C25 C26 120.9(5) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
N4 C26 C25 120.0(4) . . ?
N4 C26 C27 113.4(4) . . ?
C25 C26 C27 126.6(5) . . ?
C32 C27 C28 121.2(5) . . ?
C32 C27 C26 123.0(5) . . ?
C28 C27 C26 115.9(4) . . ?
C29 C28 C27 117.4(4) . . ?
C29 C28 Ir1 128.3(4) . . ?
C27 C28 Ir1 114.3(3) . . ?
C30 C29 C28 119.3(5) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
F2 C30 C29 118.6(5) . . ?
F2 C30 C31 117.2(5) . . ?
C29 C30 C31 124.2(5) . . ?
C30 C31 C32 117.7(5) . . ?
C30 C31 H31 121.2 . . ?
C32 C31 H31 121.2 . . ?
C31 C32 C27 120.2(5) . . ?
C31 C32 H32 119.9 . . ?
C27 C32 H32 119.9 . . ?
F8 P1 F6 93.6(5) . . ?
F8 P1 F5 89.5(3) . . ?
F6 P1 F5 87.0(5) . . ?
F8 P1 F3 91.3(3) . . ?
F6 P1 F3 88.5(4) . . ?
F5 P1 F3 175.4(4) . . ?
F8 P1 F4 91.3(4) . . ?
F6 P1 F4 173.5(4) . . ?
F5 P1 F4 97.3(4) . . ?
F3 P1 F4 87.1(3) . . ?
F8 P1 F7 175.0(5) . . ?
F6 P1 F7 91.4(5) . . ?
F5 P1 F7 91.0(3) . . ?
F3 P1 F7 88.6(3) . . ?
F4 P1 F7 83.6(4) . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N5 C34 C33 178.7(8) . . ?

_refine_diff_density_max         1.345
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.160

_shelxl_version_number           2014/6

