# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1972778'
loop_
_audit_author_name
_audit_author_address
'Arnab Rit'
;IIT Madras
India
;
_audit_update_record             
;
2019-12-18 deposited with the CCDC.	2020-07-27 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         ?
_chemical_formula_sum            'C14 H18 F12 N6 P2'
_chemical_formula_weight         560.28

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'
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'

_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                   8.1345(3)
_cell_length_b                   10.9351(4)
_cell_length_c                   13.7618(5)
_cell_angle_alpha                109.328(2)
_cell_angle_beta                 104.605(2)
_cell_angle_gamma                98.266(2)
_cell_volume                     1082.65(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5111
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      22.93

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_F_000             564
_exptl_transmission_factor_min   0.6908
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.319
_shelx_estimated_absorpt_T_min   0.924
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            14152
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.656
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3803
_reflns_number_gt                2699
_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-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)+(0.0956P)²+1.3499P] 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         3803
_refine_ls_number_parameters     421
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0681
_refine_ls_wR_factor_ref         0.2016
_refine_ls_wR_factor_gt          0.1779
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.089
_refine_ls_shift/su_mean         0.010

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7701(8) 0.0955(5) 0.4927(4) 0.0921(17) Uani 1 1 d . . . . .
H1A H 0.653064 0.048874 0.444991 0.138 Uiso 1 1 calc R U . . .
H1B H 0.781457 0.095114 0.563743 0.138 Uiso 1 1 calc R U . . .
H1C H 0.852288 0.051895 0.464794 0.138 Uiso 1 1 calc R U . . .
C2 C 0.8063(6) 0.2346(5) 0.4998(3) 0.0673(12) Uani 1 1 d . . . . .
H2A H 0.927541 0.279273 0.543636 0.081 Uiso 1 1 calc R U . . .
H2B H 0.732423 0.281234 0.536012 0.081 Uiso 1 1 calc R U . . .
C3 C 0.7687(5) 0.1507(4) 0.3001(3) 0.0538(10) Uani 1 1 d . . . . .
H3 H 0.778886 0.064115 0.290111 0.065 Uiso 1 1 calc R U . . .
C4 C 0.7554(7) 0.3520(5) 0.3687(4) 0.0719(13) Uani 1 1 d . . . . .
H4 H 0.754642 0.432836 0.419507 0.086 Uiso 1 1 calc R U . . .
C5 C 0.7371(5) 0.1423(4) 0.1135(3) 0.0439(8) Uani 1 1 d . . . . .
C6 C 0.7735(6) 0.0192(4) 0.0759(4) 0.0606(11) Uani 1 1 d . . . . .
H6 H 0.806344 -0.024443 0.122628 0.073 Uiso 1 1 calc R U . . .
C7 C 0.7605(6) -0.0378(4) -0.0317(4) 0.0666(12) Uani 1 1 d . . . . .
H7 H 0.782985 -0.121584 -0.057868 0.080 Uiso 1 1 calc R U . . .
C8 C 0.7149(5) 0.0261(4) -0.1017(3) 0.0559(10) Uani 1 1 d . . . . .
H8 H 0.707252 -0.012941 -0.174425 0.067 Uiso 1 1 calc R U . . .
C9 C 0.6811(4) 0.1496(3) -0.0611(3) 0.0417(8) Uani 1 1 d . . . . .
C10 C 0.6899(5) 0.2095(4) 0.0460(3) 0.0439(8) Uani 1 1 d . . . . .
H10 H 0.664990 0.292330 0.071822 0.053 Uiso 1 1 calc R U . . .
C11 C 0.5221(6) 0.2370(5) -0.2787(3) 0.0663(12) Uani 1 1 d . . . . .
H11 H 0.459775 0.219290 -0.350584 0.080 Uiso 1 1 calc R U . . .
C12 C 0.6779(5) 0.3446(4) -0.1128(3) 0.0527(10) Uani 1 1 d . . . . .
H12 H 0.745347 0.411882 -0.046295 0.063 Uiso 1 1 calc R U . . .
C13 C 0.6200(9) 0.4901(6) -0.2197(5) 0.0969(18) Uani 1 1 d . . . . .
H13A H 0.568186 0.470838 -0.296436 0.116 Uiso 1 1 calc R U . . .
H13B H 0.550261 0.539791 -0.181585 0.116 Uiso 1 1 calc R U . . .
C14 C 0.7886(15) 0.5713(9) -0.1840(9) 0.195(5) Uani 1 1 d . . . . .
H14A H 0.833636 0.604778 -0.106047 0.293 Uiso 1 1 calc R U . . .
H14B H 0.785534 0.644962 -0.207047 0.293 Uiso 1 1 calc R U . . .
H14C H 0.862973 0.520195 -0.214158 0.293 Uiso 1 1 calc R U . . .
N1 N 0.7748(4) 0.2433(3) 0.3916(2) 0.0533(8) Uani 1 1 d . . . . .
N2 N 0.7456(4) 0.2019(3) 0.2247(2) 0.0473(7) Uani 1 1 d . . . . .
N3 N 0.7381(6) 0.3315(4) 0.2684(3) 0.0719(11) Uani 1 1 d . . . . .
N4 N 0.6350(4) 0.2166(3) -0.1328(2) 0.0437(7) Uani 1 1 d . . . . .
N5 N 0.5361(5) 0.1461(3) -0.2392(3) 0.0596(9) Uani 1 1 d . . . . .
N6 N 0.6079(5) 0.3611(4) -0.2042(3) 0.0573(9) Uani 1 1 d . . . . .
F1 F 0.0493(9) 0.2345(10) 0.8999(7) 0.121(3) Uani 0.724(9) 1 d . . P A 1
F2 F 0.3122(10) 0.3289(12) 0.9052(5) 0.133(4) Uani 0.724(9) 1 d . . P A 1
F3 F 0.1495(10) 0.1615(6) 0.7599(5) 0.111(2) Uani 0.724(9) 1 d . . P A 1
F4 F 0.1901(11) 0.3573(9) 0.7527(8) 0.129(3) Uani 0.724(9) 1 d . . P A 1
F5 F -0.0751(8) 0.2686(9) 0.7515(7) 0.109(3) Uani 0.724(9) 1 d . . P A 1
F6 F 0.0972(12) 0.4361(7) 0.8950(6) 0.124(3) Uani 0.724(9) 1 d . . P A 1
F2A F 0.259(3) 0.4365(15) 0.8645(18) 0.145(8) Uani 0.276(9) 1 d . . P A 2
F1A F 0.012(3) 0.1687(17) 0.804(2) 0.173(11) Uani 0.276(9) 1 d . . P A 2
F3A F 0.176(2) 0.265(4) 0.7268(13) 0.147(9) Uani 0.276(9) 1 d . U P A 2
F4A F 0.063(2) 0.373(3) 0.9311(13) 0.136(12) Uani 0.276(9) 1 d . . P A 2
F5A F -0.023(3) 0.311(4) 0.7508(18) 0.148(9) Uani 0.276(9) 1 d . U P A 2
F6A F 0.275(4) 0.282(4) 0.906(3) 0.207(19) Uani 0.276(9) 1 d . . P A 2
P1 P 0.12196(15) 0.29942(12) 0.82875(9) 0.0606(4) Uani 1 1 d . . . . .
F7 F 0.4020(15) 0.3253(12) 0.5226(9) 0.137(3) Uani 0.582(10) 1 d . U P B 1
F8 F 0.3802(13) 0.1527(11) 0.4336(9) 0.130(2) Uani 0.582(10) 1 d . U P B 1
F9 F 0.3954(10) 0.3327(14) 0.3673(10) 0.160(5) Uani 0.582(10) 1 d . . P B 1
F10 F 0.1340(10) 0.1796(10) 0.2883(6) 0.120(3) Uani 0.582(10) 1 d . . P B 1
F11 F 0.1841(17) 0.3676(9) 0.4187(11) 0.162(6) Uani 0.582(10) 1 d . . P B 1
F12 F 0.1460(11) 0.1715(10) 0.4473(9) 0.126(2) Uani 0.582(10) 1 d . U P B 1
F7A F 0.1218(15) 0.1408(12) 0.3360(12) 0.122(3) Uani 0.418(10) 1 d . U P B 2
F8A F 0.4487(15) 0.3646(13) 0.4993(10) 0.134(6) Uani 0.418(10) 1 d . . P B 2
F9A F 0.3575(16) 0.2503(13) 0.3234(9) 0.103(3) Uani 0.418(10) 1 d . U P B 2
F10A F 0.2136(18) 0.267(2) 0.5104(11) 0.152(5) Uani 0.418(10) 1 d . U P B 2
F11A F 0.3687(13) 0.1372(12) 0.3743(9) 0.107(3) Uani 0.418(10) 1 d . U P B 2
F12A F 0.153(3) 0.354(2) 0.4064(16) 0.148(5) Uani 0.418(10) 1 d . U P B 2
P2 P 0.27523(15) 0.25554(13) 0.40899(10) 0.0651(4) 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
C1 C2 1.473(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 N1 1.483(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N1 1.313(5) . ?
C3 N2 1.319(5) . ?
C3 H3 0.9300 . ?
C4 N3 1.290(5) . ?
C4 N1 1.347(5) . ?
C4 H4 0.9300 . ?
C5 C10 1.379(5) . ?
C5 C6 1.378(5) . ?
C5 N2 1.430(5) . ?
C6 C7 1.372(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.378(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.377(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.378(5) . ?
C9 N4 1.422(4) . ?
C10 H10 0.9300 . ?
C11 N5 1.287(5) . ?
C11 N6 1.351(6) . ?
C11 H11 0.9300 . ?
C12 N4 1.308(5) . ?
C12 N6 1.326(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(11) . ?
C13 N6 1.488(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
N2 N3 1.362(5) . ?
N4 N5 1.366(4) . ?
F1 P1 1.563(5) . ?
F2 P1 1.555(7) . ?
F3 P1 1.575(4) . ?
F4 P1 1.560(6) . ?
F5 P1 1.601(7) . ?
F6 P1 1.544(6) . ?
F2A P1 1.578(13) . ?
F1A P1 1.454(13) . ?
F3A P1 1.520(17) . ?
F4A P1 1.602(15) . ?
F5A P1 1.43(2) . ?
F6A P1 1.50(2) . ?
F7 P2 1.504(11) . ?
F8 P2 1.578(9) . ?
F9 P2 1.537(7) . ?
F10 P2 1.618(6) . ?
F11 P2 1.507(8) . ?
F12 P2 1.598(7) . ?
F7A P2 1.491(11) . ?
F8A P2 1.615(9) . ?
F9A P2 1.484(11) . ?
F10A P2 1.571(10) . ?
F11A P2 1.593(10) . ?
F12A P2 1.568(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 C2 N1 112.6(4) . . ?
C1 C2 H2A 109.1 . . ?
N1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
N1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N1 C3 N2 108.1(4) . . ?
N1 C3 H3 125.9 . . ?
N2 C3 H3 125.9 . . ?
N3 C4 N1 112.5(4) . . ?
N3 C4 H4 123.8 . . ?
N1 C4 H4 123.8 . . ?
C10 C5 C6 121.6(4) . . ?
C10 C5 N2 118.8(3) . . ?
C6 C5 N2 119.6(3) . . ?
C7 C6 C5 118.8(4) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C6 C7 C8 121.5(4) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C9 118.1(4) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 H8 121.0 . . ?
C8 C9 C10 122.3(3) . . ?
C8 C9 N4 118.4(3) . . ?
C10 C9 N4 119.3(3) . . ?
C9 C10 C5 117.8(3) . . ?
C9 C10 H10 121.1 . . ?
C5 C10 H10 121.1 . . ?
N5 C11 N6 112.5(4) . . ?
N5 C11 H11 123.7 . . ?
N6 C11 H11 123.7 . . ?
N4 C12 N6 107.8(3) . . ?
N4 C12 H12 126.1 . . ?
N6 C12 H12 126.1 . . ?
C14 C13 N6 115.4(5) . . ?
C14 C13 H13A 108.4 . . ?
N6 C13 H13A 108.4 . . ?
C14 C13 H13B 108.5 . . ?
N6 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 N1 C4 105.6(3) . . ?
C3 N1 C2 127.9(4) . . ?
C4 N1 C2 126.4(4) . . ?
C3 N2 N3 110.0(3) . . ?
C3 N2 C5 129.2(3) . . ?
N3 N2 C5 120.8(3) . . ?
C4 N3 N2 103.8(3) . . ?
C12 N4 N5 110.6(3) . . ?
C12 N4 C9 128.7(3) . . ?
N5 N4 C9 120.6(3) . . ?
C11 N5 N4 103.6(3) . . ?
C12 N6 C11 105.4(3) . . ?
C12 N6 C13 126.8(4) . . ?
C11 N6 C13 127.8(4) . . ?
F5A P1 F1A 85.1(16) . . ?
F5A P1 F6A 177(2) . . ?
F1A P1 F6A 93.7(15) . . ?
F5A P1 F3A 76.9(13) . . ?
F1A P1 F3A 98.3(17) . . ?
F6A P1 F3A 100.9(16) . . ?
F6 P1 F2 92.7(5) . . ?
F6 P1 F1 90.7(4) . . ?
F2 P1 F1 90.2(5) . . ?
F6 P1 F4 91.8(5) . . ?
F2 P1 F4 91.2(5) . . ?
F1 P1 F4 177.1(5) . . ?
F6 P1 F3 178.8(5) . . ?
F2 P1 F3 87.1(4) . . ?
F1 P1 F3 90.6(4) . . ?
F4 P1 F3 87.0(4) . . ?
F5A P1 F2A 101.8(18) . . ?
F1A P1 F2A 173.1(14) . . ?
F6A P1 F2A 79.4(13) . . ?
F3A P1 F2A 82.8(13) . . ?
F6 P1 F5 87.1(4) . . ?
F2 P1 F5 179.1(5) . . ?
F1 P1 F5 88.9(4) . . ?
F4 P1 F5 89.6(5) . . ?
F3 P1 F5 93.2(4) . . ?
F5A P1 F4A 94.5(14) . . ?
F1A P1 F4A 93.9(15) . . ?
F6A P1 F4A 88.0(18) . . ?
F3A P1 F4A 164.3(19) . . ?
F2A P1 F4A 86.3(12) . . ?
F7A P2 F9A 94.6(7) . . ?
F7 P2 F11 93.3(7) . . ?
F7 P2 F9 90.2(6) . . ?
F11 P2 F9 84.9(8) . . ?
F7A P2 F12A 89.5(9) . . ?
F9A P2 F12A 106.7(8) . . ?
F7A P2 F10A 91.7(8) . . ?
F9A P2 F10A 172.4(7) . . ?
F12A P2 F10A 77.5(8) . . ?
F7 P2 F8 72.9(6) . . ?
F11 P2 F8 164.2(7) . . ?
F9 P2 F8 102.4(6) . . ?
F7 P2 F12 92.1(5) . . ?
F11 P2 F12 95.5(7) . . ?
F9 P2 F12 177.7(6) . . ?
F8 P2 F12 77.8(5) . . ?
F7A P2 F11A 78.5(6) . . ?
F9A P2 F11A 63.1(8) . . ?
F12A P2 F11A 163.1(9) . . ?
F10A P2 F11A 114.3(9) . . ?
F7A P2 F8A 170.6(8) . . ?
F9A P2 F8A 89.8(6) . . ?
F12A P2 F8A 97.2(10) . . ?
F10A P2 F8A 83.3(7) . . ?
F11A P2 F8A 96.2(7) . . ?
F7 P2 F10 178.2(5) . . ?
F11 P2 F10 86.1(6) . . ?
F9 P2 F10 91.5(5) . . ?
F8 P2 F10 107.4(6) . . ?
F12 P2 F10 86.3(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
C10 C5 C6 C7 -0.7(6) . . . . ?
N2 C5 C6 C7 178.4(4) . . . . ?
C5 C6 C7 C8 1.1(7) . . . . ?
C6 C7 C8 C9 -0.5(7) . . . . ?
C7 C8 C9 C10 -0.6(6) . . . . ?
C7 C8 C9 N4 179.6(4) . . . . ?
C8 C9 C10 C5 0.9(5) . . . . ?
N4 C9 C10 C5 -179.2(3) . . . . ?
C6 C5 C10 C9 -0.3(6) . . . . ?
N2 C5 C10 C9 -179.4(3) . . . . ?
N2 C3 N1 C4 -0.3(5) . . . . ?
N2 C3 N1 C2 -177.1(4) . . . . ?
N3 C4 N1 C3 -0.1(6) . . . . ?
N3 C4 N1 C2 176.8(4) . . . . ?
C1 C2 N1 C3 -20.7(6) . . . . ?
C1 C2 N1 C4 163.1(5) . . . . ?
N1 C3 N2 N3 0.6(5) . . . . ?
N1 C3 N2 C5 177.5(3) . . . . ?
C10 C5 N2 C3 171.9(4) . . . . ?
C6 C5 N2 C3 -7.2(6) . . . . ?
C10 C5 N2 N3 -11.5(5) . . . . ?
C6 C5 N2 N3 169.4(4) . . . . ?
N1 C4 N3 N2 0.4(6) . . . . ?
C3 N2 N3 C4 -0.6(5) . . . . ?
C5 N2 N3 C4 -177.8(4) . . . . ?
N6 C12 N4 N5 0.5(4) . . . . ?
N6 C12 N4 C9 179.0(3) . . . . ?
C8 C9 N4 C12 -142.9(4) . . . . ?
C10 C9 N4 C12 37.2(5) . . . . ?
C8 C9 N4 N5 35.4(5) . . . . ?
C10 C9 N4 N5 -144.4(3) . . . . ?
N6 C11 N5 N4 0.8(5) . . . . ?
C12 N4 N5 C11 -0.8(4) . . . . ?
C9 N4 N5 C11 -179.4(3) . . . . ?
N4 C12 N6 C11 0.0(5) . . . . ?
N4 C12 N6 C13 179.0(4) . . . . ?
N5 C11 N6 C12 -0.5(5) . . . . ?
N5 C11 N6 C13 -179.5(5) . . . . ?
C14 C13 N6 C12 51.7(9) . . . . ?
C14 C13 N6 C11 -129.5(8) . . . . ?

_refine_diff_density_max         0.527
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.062

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

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1972779'
loop_
_audit_author_name
_audit_author_address
'Arnab Rit'
;IIT Madras
India
;
_audit_update_record             
;
2019-12-18 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H32 Cu2 F12 N12 P2'
_chemical_formula_weight         953.70

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'
Cu Cu 0.3201 1.2651 '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      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                   8.986(2)
_cell_length_b                   16.241(4)
_cell_length_c                   14.337(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.984(10)
_cell_angle_gamma                90
_cell_volume                     2001.1(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2637
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      22.72

_exptl_crystal_description       Square
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.192
_shelx_estimated_absorpt_T_min   0.796
_shelx_estimated_absorpt_T_max   0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            11285
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.944
_diffrn_reflns_theta_max         24.991
_diffrn_reflns_theta_full        24.991
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3517
_reflns_number_gt                2180
_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-2014/7 (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)+(0.1635P)²+29.4482P] 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         3517
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1386
_refine_ls_R_factor_gt           0.0931
_refine_ls_wR_factor_ref         0.3103
_refine_ls_wR_factor_gt          0.2716
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_restrained_S_all      0.916
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.006

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1594(12) 0.8482(5) -0.1495(8) 0.039(2) Uani 1 1 d . . . . .
C2 C -0.0193(15) 0.7956(7) -0.0901(9) 0.053(3) Uani 1 1 d . . . . .
H2 H -0.0962 0.7599 -0.0831 0.064 Uiso 1 1 calc R U . . .
C3 C 0.2103(12) 0.9669(5) -0.0386(7) 0.036(2) Uani 1 1 d . . . . .
C4 C 0.2437(11) 0.9849(5) 0.0583(7) 0.035(2) Uani 1 1 d . . . . .
H4 H 0.2127 0.9500 0.1005 0.041 Uiso 1 1 calc R U . . .
C5 C 0.3260(12) 1.0574(5) 0.0922(7) 0.035(2) Uani 1 1 d . . . . .
C6 C 0.3670(12) 1.1121(5) 0.0296(8) 0.037(2) Uani 1 1 d . . . . .
H6 H 0.4184 1.1610 0.0529 0.044 Uiso 1 1 calc R U . . .
C7 C 0.3299(13) 1.0925(6) -0.0670(7) 0.041(2) Uani 1 1 d . . . . .
H7 H 0.3590 1.1284 -0.1091 0.049 Uiso 1 1 calc R U . . .
C8 C 0.2516(13) 1.0220(5) -0.1042(8) 0.043(3) Uani 1 1 d . . . . .
H8 H 0.2260 1.0104 -0.1705 0.052 Uiso 1 1 calc R U . . .
C9 C 0.3418(18) 1.0846(9) 0.3320(11) 0.072(4) Uani 1 1 d . . . . .
H9 H 0.3051 1.0800 0.3861 0.086 Uiso 1 1 calc R U . . .
C10 C 0.602(2) 1.1444(8) 0.4241(9) 0.076(5) Uani 1 1 d . . . . .
H10A H 0.5761 1.1265 0.4819 0.091 Uiso 1 1 calc R U . . .
H10B H 0.7021 1.1209 0.4261 0.091 Uiso 1 1 calc R U . . .
C11 C 0.614(2) 1.2350(7) 0.4249(11) 0.082(5) Uani 1 1 d . . . . .
H11A H 0.6341 1.2532 0.3660 0.123 Uiso 1 1 calc R U . . .
H11B H 0.6978 1.2520 0.4802 0.123 Uiso 1 1 calc R U . . .
H11C H 0.5183 1.2585 0.4291 0.123 Uiso 1 1 calc R U . . .
C12 C 0.0418(17) 0.7156(8) -0.2241(10) 0.067(4) Uani 1 1 d . . . . .
H12A H 0.1435 0.6926 -0.2192 0.081 Uiso 1 1 calc R U . . .
H12B H -0.0206 0.6728 -0.2067 0.081 Uiso 1 1 calc R U . . .
C13 C -0.032(3) 0.7416(11) -0.3240(13) 0.115(7) Uani 1 1 d . . . . .
H13A H -0.1299 0.7670 -0.3283 0.173 Uiso 1 1 calc R U . . .
H13B H -0.0480 0.6946 -0.3664 0.173 Uiso 1 1 calc R U . . .
H13C H 0.0344 0.7804 -0.3433 0.173 Uiso 1 1 calc R U . . .
C14 C 0.4970(14) 0.8917(5) -0.2466(8) 0.044(3) Uani 1 1 d . . . . .
Cu1 Cu 0.32364(16) 0.86689(7) -0.20421(9) 0.0416(5) Uani 1 1 d . . . . .
F1 F 0.3476(9) 0.2073(4) 0.7102(5) 0.067(2) Uani 1 1 d . . . . .
F2 F 0.5128(11) 0.1017(5) 0.7512(5) 0.081(3) Uani 1 1 d . . . . .
F3 F 0.2658(12) 0.0809(6) 0.6683(7) 0.104(3) Uani 1 1 d . . . . .
F4 F 0.4484(12) 0.0634(4) 0.5930(6) 0.085(3) Uani 1 1 d . . . . .
F5 F 0.2856(10) 0.1688(5) 0.5525(5) 0.076(2) Uani 1 1 d . . . . .
F6 F 0.5370(9) 0.1917(4) 0.6365(6) 0.069(2) Uani 1 1 d . . . . .
N1 N 0.0592(11) 0.7851(6) -0.1555(7) 0.051(2) Uani 1 1 d . . . . .
N2 N 0.0247(10) 0.8619(5) -0.0372(7) 0.045(2) Uani 1 1 d . . . . .
N3 N 0.1338(9) 0.8938(5) -0.0762(6) 0.0350(19) Uani 1 1 d . . . . .
N4 N 0.3658(12) 1.0775(4) 0.1937(6) 0.043(2) Uani 1 1 d . . . . .
N5 N 0.2607(14) 1.0635(6) 0.2462(8) 0.059(3) Uani 1 1 d . . . . .
N6 N 0.4845(12) 1.1141(6) 0.3378(7) 0.051(2) Uani 1 1 d . . . . .
P1 P 0.4002(4) 0.13563(17) 0.6525(2) 0.0494(8) 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
C1 N1 1.350(13) . ?
C1 N3 1.360(13) . ?
C1 Cu1 1.887(11) . ?
C2 N2 1.310(13) . ?
C2 N1 1.338(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.364(14) . ?
C3 N3 1.399(12) . ?
C3 C8 1.423(14) . ?
C4 C5 1.400(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(13) . ?
C5 N4 1.430(12) . ?
C6 C7 1.364(14) . ?
C6 H6 0.9300 . ?
C7 C8 1.368(14) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 N5 1.280(18) . ?
C9 N6 1.348(17) . ?
C9 H9 0.9300 . ?
C10 C11 1.474(16) . ?
C10 N6 1.457(16) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.45(2) . ?
C12 N1 1.476(13) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 N4 1.342(14) 3_675 ?
C14 N6 1.369(13) 3_675 ?
C14 Cu1 1.874(12) . ?
F1 P1 1.577(7) . ?
F2 P1 1.579(8) . ?
F3 P1 1.568(9) . ?
F4 P1 1.584(7) . ?
F5 P1 1.595(8) . ?
F6 P1 1.599(8) . ?
N2 N3 1.364(12) . ?
N4 C14 1.342(14) 3_675 ?
N4 N5 1.388(12) . ?
N6 C14 1.369(13) 3_675 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N3 101.7(9) . . ?
N1 C1 Cu1 133.2(8) . . ?
N3 C1 Cu1 124.3(7) . . ?
N2 C2 N1 112.2(10) . . ?
N2 C2 H2 123.9 . . ?
N1 C2 H2 123.9 . . ?
C4 C3 N3 120.7(9) . . ?
C4 C3 C8 121.1(9) . . ?
N3 C3 C8 118.2(9) . . ?
C3 C4 C5 118.1(9) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
C6 C5 C4 121.8(9) . . ?
C6 C5 N4 118.5(8) . . ?
C4 C5 N4 119.7(9) . . ?
C7 C6 C5 118.3(9) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C6 C7 C8 122.5(10) . . ?
C6 C7 H7 118.8 . . ?
C8 C7 H7 118.7 . . ?
C7 C8 C3 118.1(9) . . ?
C7 C8 H8 120.9 . . ?
C3 C8 H8 120.9 . . ?
N5 C9 N6 114.8(12) . . ?
N5 C9 H9 122.6 . . ?
N6 C9 H9 122.6 . . ?
C11 C10 N6 112.2(12) . . ?
C11 C10 H10A 109.2 . . ?
N6 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
N6 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N1 111.3(12) . . ?
C13 C12 H12A 109.4 . . ?
N1 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
N1 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 N6 102.6(10) 3_675 3_675 ?
N4 C14 Cu1 127.6(8) 3_675 . ?
N6 C14 Cu1 129.8(9) 3_675 . ?
C14 Cu1 C1 174.0(4) . . ?
C1 N1 C2 109.7(9) . . ?
C1 N1 C12 124.1(10) . . ?
C2 N1 C12 126.1(10) . . ?
C2 N2 N3 101.9(9) . . ?
N2 N3 C1 114.4(8) . . ?
N2 N3 C3 119.7(8) . . ?
C1 N3 C3 125.8(9) . . ?
C14 N4 N5 114.4(9) 3_675 . ?
C14 N4 C5 125.2(9) 3_675 . ?
N5 N4 C5 120.4(9) . . ?
C9 N5 N4 101.0(11) . . ?
C9 N6 C14 107.2(10) . 3_675 ?
C9 N6 C10 127.8(12) . . ?
C14 N6 C10 125.0(11) 3_675 . ?
F1 P1 F3 89.0(5) . . ?
F1 P1 F2 90.0(4) . . ?
F3 P1 F2 89.5(5) . . ?
F1 P1 F4 178.5(5) . . ?
F3 P1 F4 90.1(5) . . ?
F2 P1 F4 91.1(5) . . ?
F1 P1 F6 90.9(4) . . ?
F3 P1 F6 179.8(6) . . ?
F2 P1 F6 90.5(5) . . ?
F4 P1 F6 90.1(4) . . ?
F1 P1 F5 90.5(4) . . ?
F3 P1 F5 90.0(5) . . ?
F2 P1 F5 179.3(5) . . ?
F4 P1 F5 88.4(4) . . ?
F6 P1 F5 90.0(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
N3 C3 C4 C5 177.5(9) . . . . ?
C8 C3 C4 C5 -2.8(15) . . . . ?
C3 C4 C5 C6 3.0(15) . . . . ?
C3 C4 C5 N4 -178.8(9) . . . . ?
C4 C5 C6 C7 -2.2(15) . . . . ?
N4 C5 C6 C7 179.5(9) . . . . ?
C5 C6 C7 C8 1.3(16) . . . . ?
C6 C7 C8 C3 -1.1(17) . . . . ?
C4 C3 C8 C7 1.9(16) . . . . ?
N3 C3 C8 C7 -178.4(9) . . . . ?
N3 C1 N1 C2 0.8(12) . . . . ?
Cu1 C1 N1 C2 169.8(9) . . . . ?
N3 C1 N1 C12 -178.9(11) . . . . ?
Cu1 C1 N1 C12 -9.8(18) . . . . ?
N2 C2 N1 C1 -1.7(15) . . . . ?
N2 C2 N1 C12 178.0(12) . . . . ?
C13 C12 N1 C1 -70.4(17) . . . . ?
C13 C12 N1 C2 110.0(16) . . . . ?
N1 C2 N2 N3 1.7(13) . . . . ?
C2 N2 N3 C1 -1.3(12) . . . . ?
C2 N2 N3 C3 180.0(9) . . . . ?
N1 C1 N3 N2 0.3(11) . . . . ?
Cu1 C1 N3 N2 -170.0(7) . . . . ?
N1 C1 N3 C3 179.0(9) . . . . ?
Cu1 C1 N3 C3 8.7(14) . . . . ?
C4 C3 N3 N2 34.1(13) . . . . ?
C8 C3 N3 N2 -145.7(10) . . . . ?
C4 C3 N3 C1 -144.6(10) . . . . ?
C8 C3 N3 C1 35.7(14) . . . . ?
C6 C5 N4 C14 -43.5(14) . . . 3_675 ?
C4 C5 N4 C14 138.2(10) . . . 3_675 ?
C6 C5 N4 N5 138.3(10) . . . . ?
C4 C5 N4 N5 -40.0(13) . . . . ?
N6 C9 N5 N4 2.9(15) . . . . ?
C14 N4 N5 C9 -1.8(13) 3_675 . . . ?
C5 N4 N5 C9 176.6(10) . . . . ?
N5 C9 N6 C14 -3.1(16) . . . 3_675 ?
N5 C9 N6 C10 178.7(12) . . . . ?
C11 C10 N6 C9 -105.0(17) . . . . ?
C11 C10 N6 C14 77.1(17) . . . 3_675 ?

_refine_diff_density_max         1.179
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.134



# SQUEEZE RESULTS (Version = 110917)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 110 29 ' '
2 0.000 0.000 0.500 111 29 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1972780'
loop_
_audit_author_name
_audit_author_address
'Arnab Rit'
;Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2020-07-14 deposited with the CCDC.	2020-07-27 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         'C28 H32 Ag2 N12, 2(F6 P) [+ solvent]'

_chemical_formula_sum            'C28 H32 Ag2 F12 N12 P2'


_chemical_formula_weight         1042.33

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'
Ag Ag -0.8971 1.1015 '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'
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'

_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                   9.5672(4)
_cell_length_b                   16.3601(7)
_cell_length_c                   14.2120(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.632(2)
_cell_angle_gamma                90
_cell_volume                     2107.88(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)

_cell_measurement_reflns_used    7842
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      26.26

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            brown



_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.094
_shelx_estimated_absorpt_T_min   0.771
_shelx_estimated_absorpt_T_max   0.844
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'


_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_source                   'sealed tube'

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'


_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14208
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.246
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3712
_reflns_number_gt                3091
_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 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0407P)²+1.1798P] 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         3712
_refine_ls_number_parameters     272
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0781
_refine_ls_wR_factor_gt          0.0725
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.041
_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
Ag1 Ag 0.31910(2) 0.62669(2) 0.28821(2) 0.04901(10) Uani 1 1 d . . . . .
C1 C 0.5003(3) 0.60455(17) 0.2402(2) 0.0422(6) Uani 1 1 d . . . . .
C2 C 0.6500(4) 0.5884(3) 0.1541(2) 0.0659(9) Uani 1 1 d . . . . .
H2 H 0.683870 0.588497 0.099580 0.079 Uiso 1 1 calc R U . . .
C3 C 0.6780(3) 0.55897(17) 0.39917(19) 0.0391(6) Uani 1 1 d . . . . .
C4 C 0.6459(4) 0.61509(17) 0.4616(2) 0.0483(7) Uani 1 1 d . . . . .
H4 H 0.596229 0.663172 0.436314 0.058 Uiso 1 1 calc R U . . .
C5 C 0.6883(4) 0.5991(2) 0.5621(2) 0.0553(8) Uani 1 1 d . . . . .
H5 H 0.665681 0.636108 0.604777 0.066 Uiso 1 1 calc R U . . .
C6 C 0.7640(3) 0.52868(18) 0.5993(2) 0.0490(7) Uani 1 1 d . . . . .
H6 H 0.794793 0.518668 0.667237 0.059 Uiso 1 1 calc R U . . .
C7 C 0.7943(3) 0.47301(17) 0.5360(2) 0.0396(6) Uani 1 1 d . . . . .
C8 C 0.7517(3) 0.48733(17) 0.43443(19) 0.0401(6) Uani 1 1 d . . . . .
H8 H 0.772401 0.449731 0.391594 0.048 Uiso 1 1 calc R U . . .
C9 C 0.8501(3) 0.35490(19) 0.6498(2) 0.0491(7) Uani 1 1 d . . . . .
C10 C 1.0175(4) 0.3030(2) 0.5923(3) 0.0642(9) Uani 1 1 d . . . . .
H10 H 1.089890 0.267544 0.585746 0.077 Uiso 1 1 calc R U . . .
C11 C 0.9907(19) 0.2405(7) 0.7509(9) 0.078(4) Uani 0.529(12) 1 d D U P A 1
H11A H 1.090816 0.221007 0.763985 0.094 Uiso 0.529(12) 1 calc R U P A 1
H11B H 0.986621 0.271496 0.808203 0.094 Uiso 0.529(12) 1 calc R U P A 1
C12 C 0.8908(13) 0.1721(7) 0.7346(10) 0.139(5) Uani 0.529(12) 1 d D U P A 1
H12A H 0.918042 0.137676 0.792373 0.209 Uiso 0.529(12) 1 calc R U P A 1
H12B H 0.792026 0.191700 0.722395 0.209 Uiso 0.529(12) 1 calc R U P A 1
H12C H 0.895934 0.141350 0.678299 0.209 Uiso 0.529(12) 1 calc R U P A 1
C11' C 0.960(2) 0.2165(7) 0.7196(9) 0.072(4) Uani 0.471(12) 1 d D U P A 2
H11C H 0.863570 0.192030 0.708321 0.086 Uiso 0.471(12) 1 calc R U P A 2
H11D H 1.023423 0.177307 0.701990 0.086 Uiso 0.471(12) 1 calc R U P A 2
C12' C 1.0252(16) 0.2432(7) 0.8252(8) 0.124(5) Uani 0.471(12) 1 d D U P A 2
H12D H 1.036638 0.196727 0.868228 0.186 Uiso 0.471(12) 1 calc R U P A 2
H12E H 1.119833 0.267759 0.834497 0.186 Uiso 0.471(12) 1 calc R U P A 2
H12F H 0.961117 0.282377 0.840783 0.186 Uiso 0.471(12) 1 calc R U P A 2
C13 C 0.3975(4) 0.6425(2) 0.0618(2) 0.0705(10) Uani 1 1 d . . . . .
H13A H 0.418716 0.624500 0.002725 0.085 Uiso 1 1 calc R U . . .
H13B H 0.303918 0.618710 0.060316 0.085 Uiso 1 1 calc R U . . .
C14 C 0.3852(6) 0.7300(3) 0.0603(4) 0.1183(19) Uani 1 1 d . . . . .
H14A H 0.308214 0.746698 0.001616 0.177 Uiso 1 1 calc R U . . .
H14B H 0.362264 0.747943 0.118010 0.177 Uiso 1 1 calc R U . . .
H14C H 0.477017 0.753731 0.060442 0.177 Uiso 1 1 calc R U . . .
F1 F 0.4214(4) 0.43350(14) 0.09911(19) 0.1145(10) Uani 1 1 d . . . . .
F2 F 0.4873(4) 0.39576(18) 0.25980(19) 0.1165(10) Uani 1 1 d . . . . .
F3 F 0.5153(3) 0.30814(18) 0.1455(2) 0.1102(9) Uani 1 1 d . . . . .
F4 F 0.3433(3) 0.28565(15) 0.21608(17) 0.0921(7) Uani 1 1 d . . . . .
F5 F 0.2813(3) 0.32461(17) 0.05750(16) 0.1039(8) Uani 1 1 d . . . . .
F6 F 0.2544(4) 0.4098(2) 0.1743(2) 0.1409(13) Uani 1 1 d . . . . .
N1 N 0.9480(3) 0.29392(17) 0.6610(2) 0.0610(7) Uani 1 1 d D . . . .
N2 N 0.9716(3) 0.36673(16) 0.5364(2) 0.0555(7) Uani 1 1 d . . . . .
N3 N 0.8685(2) 0.39885(15) 0.57543(17) 0.0426(5) Uani 1 1 d . . . . .
N4 N 0.6318(2) 0.57628(15) 0.29475(16) 0.0425(5) Uani 1 1 d . . . . .
N5 N 0.7284(3) 0.5650(2) 0.24164(19) 0.0624(8) Uani 1 1 d . . . . .
N6 N 0.5136(3) 0.61283(16) 0.14993(17) 0.0506(6) Uani 1 1 d . . . . .
P1 P 0.38521(11) 0.36085(5) 0.15944(6) 0.0551(2) 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
Ag1 C1 2.087(3) . ?
Ag1 C9 2.097(3) 3_666 ?
C1 N4 1.332(4) . ?
C1 N6 1.337(4) . ?
C2 N5 1.289(4) . ?
C2 N6 1.347(4) . ?
C2 H2 0.9300 . ?
C3 C8 1.377(4) . ?
C3 C4 1.378(4) . ?
C3 N4 1.435(3) . ?
C4 C5 1.379(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.374(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.374(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.388(4) . ?
C7 N3 1.427(4) . ?
C8 H8 0.9300 . ?
C9 N3 1.336(4) . ?
C9 N1 1.343(4) . ?
C10 N2 1.299(4) . ?
C10 N1 1.354(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.441(14) . ?
C11 N1 1.494(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C11' C12' 1.495(14) . ?
C11' N1 1.500(11) . ?
C11' H11C 0.9700 . ?
C11' H11D 0.9700 . ?
C12' H12D 0.9600 . ?
C12' H12E 0.9600 . ?
C12' H12F 0.9600 . ?
C13 C14 1.436(6) . ?
C13 N6 1.466(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
F1 P1 1.568(2) . ?
F2 P1 1.557(3) . ?
F3 P1 1.578(3) . ?
F4 P1 1.590(2) . ?
F5 P1 1.587(2) . ?
F6 P1 1.556(3) . ?
N2 N3 1.380(3) . ?
N4 N5 1.380(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
C1 Ag1 C9 174.39(11) . 3_666 ?
N4 C1 N6 103.4(2) . . ?
N4 C1 Ag1 126.79(19) . . ?
N6 C1 Ag1 129.8(2) . . ?
N5 C2 N6 112.7(3) . . ?
N5 C2 H2 123.6 . . ?
N6 C2 H2 123.6 . . ?
C8 C3 C4 121.8(2) . . ?
C8 C3 N4 119.8(2) . . ?
C4 C3 N4 118.4(2) . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C8 121.0(3) . . ?
C6 C7 N3 119.3(2) . . ?
C8 C7 N3 119.7(2) . . ?
C3 C8 C7 117.9(2) . . ?
C3 C8 H8 121.1 . . ?
C7 C8 H8 121.1 . . ?
N3 C9 N1 103.3(3) . . ?
N3 C9 Ag1 124.7(2) . 3_666 ?
N1 C9 Ag1 131.3(2) . 3_666 ?
N2 C10 N1 112.3(3) . . ?
N2 C10 H10 123.8 . . ?
N1 C10 H10 123.8 . . ?
C12 C11 N1 109.3(10) . . ?
C12 C11 H11A 109.8 . . ?
N1 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
N1 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C12' C11' N1 104.1(9) . . ?
C12' C11' H11C 110.9 . . ?
N1 C11' H11C 110.9 . . ?
C12' C11' H11D 110.9 . . ?
N1 C11' H11D 110.9 . . ?
H11C C11' H11D 109.0 . . ?
C11' C12' H12D 109.5 . . ?
C11' C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C11' C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C14 C13 N6 112.2(3) . . ?
C14 C13 H13A 109.2 . . ?
N6 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
N6 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 N1 C10 108.5(3) . . ?
C9 N1 C11 121.7(7) . . ?
C10 N1 C11 128.2(8) . . ?
C9 N1 C11' 128.3(9) . . ?
C10 N1 C11' 121.7(8) . . ?
C10 N2 N3 101.9(3) . . ?
C9 N3 N2 113.9(2) . . ?
C9 N3 C7 126.4(2) . . ?
N2 N3 C7 119.7(2) . . ?
C1 N4 N5 113.7(2) . . ?
C1 N4 C3 126.3(2) . . ?
N5 N4 C3 120.0(2) . . ?
C2 N5 N4 101.7(3) . . ?
C1 N6 C2 108.4(2) . . ?
C1 N6 C13 125.1(3) . . ?
C2 N6 C13 126.4(3) . . ?
F6 P1 F2 89.0(2) . . ?
F6 P1 F1 90.71(19) . . ?
F2 P1 F1 92.26(15) . . ?
F6 P1 F3 177.8(2) . . ?
F2 P1 F3 91.51(18) . . ?
F1 P1 F3 91.41(17) . . ?
F6 P1 F5 91.13(19) . . ?
F2 P1 F5 179.58(16) . . ?
F1 P1 F5 88.13(15) . . ?
F3 P1 F5 88.31(17) . . ?
F6 P1 F4 89.16(18) . . ?
F2 P1 F4 90.33(14) . . ?
F1 P1 F4 177.41(15) . . ?
F3 P1 F4 88.70(15) . . ?
F5 P1 F4 89.28(14) . . ?

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
C8 C3 C4 C5 -0.2(5) . . . . ?
N4 C3 C4 C5 179.4(3) . . . . ?
C3 C4 C5 C6 1.2(5) . . . . ?
C4 C5 C6 C7 -1.7(5) . . . . ?
C5 C6 C7 C8 1.2(5) . . . . ?
C5 C6 C7 N3 -177.9(3) . . . . ?
C4 C3 C8 C7 -0.3(4) . . . . ?
N4 C3 C8 C7 -179.9(2) . . . . ?
C6 C7 C8 C3 -0.2(4) . . . . ?
N3 C7 C8 C3 178.9(2) . . . . ?
N3 C9 N1 C10 -1.3(4) . . . . ?
Ag1 C9 N1 C10 169.4(3) 3_666 . . . ?
N3 C9 N1 C11 165.7(7) . . . . ?
Ag1 C9 N1 C11 -23.6(8) 3_666 . . . ?
N3 C9 N1 C11' -167.3(8) . . . . ?
Ag1 C9 N1 C11' 3.4(9) 3_666 . . . ?
N2 C10 N1 C9 0.3(4) . . . . ?
N2 C10 N1 C11 -165.6(7) . . . . ?
N2 C10 N1 C11' 167.4(8) . . . . ?
C12 C11 N1 C9 88.8(12) . . . . ?
C12 C11 N1 C10 -107.0(12) . . . . ?
C12' C11' N1 C9 -75.0(15) . . . . ?
C12' C11' N1 C10 120.6(11) . . . . ?
N1 C10 N2 N3 0.8(4) . . . . ?
N1 C9 N3 N2 2.0(4) . . . . ?
Ag1 C9 N3 N2 -169.6(2) 3_666 . . . ?
N1 C9 N3 C7 -177.5(3) . . . . ?
Ag1 C9 N3 C7 10.9(4) 3_666 . . . ?
C10 N2 N3 C9 -1.8(4) . . . . ?
C10 N2 N3 C7 177.8(3) . . . . ?
C6 C7 N3 C9 37.1(4) . . . . ?
C8 C7 N3 C9 -141.9(3) . . . . ?
C6 C7 N3 N2 -142.3(3) . . . . ?
C8 C7 N3 N2 38.6(4) . . . . ?
N6 C1 N4 N5 -0.9(3) . . . . ?
Ag1 C1 N4 N5 177.8(2) . . . . ?
N6 C1 N4 C3 178.1(3) . . . . ?
Ag1 C1 N4 C3 -3.3(4) . . . . ?
C8 C3 N4 C1 134.7(3) . . . . ?
C4 C3 N4 C1 -44.9(4) . . . . ?
C8 C3 N4 N5 -46.4(4) . . . . ?
C4 C3 N4 N5 134.0(3) . . . . ?
N6 C2 N5 N4 -0.1(4) . . . . ?
C1 N4 N5 C2 0.6(4) . . . . ?
C3 N4 N5 C2 -178.4(3) . . . . ?
N4 C1 N6 C2 0.8(3) . . . . ?
Ag1 C1 N6 C2 -177.8(3) . . . . ?
N4 C1 N6 C13 180.0(3) . . . . ?
Ag1 C1 N6 C13 1.4(5) . . . . ?
N5 C2 N6 C1 -0.5(4) . . . . ?
N5 C2 N6 C13 -179.7(3) . . . . ?
C14 C13 N6 C1 79.7(5) . . . . ?
C14 C13 N6 C2 -101.2(5) . . . . ?

_refine_diff_density_max         0.369
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.058



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

data_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1972781'
loop_
_audit_author_name
_audit_author_address
'Arnab Rit'
;Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2020-07-14 deposited with the CCDC.	2020-07-27 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         'C34 H44 Br2 Ir2 N6 [+ solvent]'
_chemical_formula_sum            'C34 H44 Br2 Ir2 N6'
_chemical_formula_weight         1080.97

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'
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      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                   18.0475(6)
_cell_length_b                   18.9017(7)
_cell_length_c                   23.8803(9)
_cell_angle_alpha                77.6670(10)
_cell_angle_beta                 77.973(2)
_cell_angle_gamma                89.973(2)
_cell_volume                     7775.3(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)

_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      25.04

_exptl_crystal_description       block
_exptl_crystal_colour            yellow

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_F_000             4112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    8.924
_shelx_estimated_absorpt_T_min   0.268
_shelx_estimated_absorpt_T_max   0.469

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3568
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            125576
_diffrn_reflns_av_unetI/netI     0.1632
_diffrn_reflns_av_R_equivalents  0.1527
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.104
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             27352
_reflns_number_gt                13270
_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       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0529P)²+12.0402P] 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         27352
_refine_ls_number_parameters     1567
_refine_ls_number_restraints     1778
_refine_ls_R_factor_all          0.1592
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1504
_refine_ls_wR_factor_gt          0.1186
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.009
_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
C1 C 0.5446(11) 0.3527(9) 0.5523(9) 0.074(4) Uani 1 1 d . U . . .
C2 C 0.4819(11) 0.3395(11) 0.5987(10) 0.081(4) Uani 1 1 d . U . . .
C3 C 0.4717(10) 0.2657(12) 0.6197(9) 0.083(4) Uani 1 1 d . U . . .
C4 C 0.5251(12) 0.2295(9) 0.5893(10) 0.081(4) Uani 1 1 d . U . . .
C5 C 0.5713(10) 0.2803(10) 0.5473(8) 0.066(3) Uani 1 1 d . U . . .
C6 C 0.6348(12) 0.2637(16) 0.5025(11) 0.162(10) Uani 1 1 d . U . . .
H6A H 0.658924 0.308074 0.477974 0.244 Uiso 1 1 calc R U . . .
H6B H 0.670983 0.236422 0.521578 0.244 Uiso 1 1 calc R U . . .
H6C H 0.615695 0.235731 0.479009 0.244 Uiso 1 1 calc R U . . .
C7 C 0.5273(18) 0.1481(11) 0.5907(13) 0.207(13) Uani 1 1 d . U . . .
H7A H 0.572395 0.138745 0.564433 0.310 Uiso 1 1 calc R U . . .
H7B H 0.527495 0.121931 0.629834 0.310 Uiso 1 1 calc R U . . .
H7C H 0.483518 0.132773 0.578735 0.310 Uiso 1 1 calc R U . . .
C8 C 0.5683(16) 0.4220(11) 0.5105(11) 0.175(11) Uani 1 1 d . U . . .
H8A H 0.613520 0.416030 0.482913 0.262 Uiso 1 1 calc R U . . .
H8B H 0.528679 0.437435 0.489978 0.262 Uiso 1 1 calc R U . . .
H8C H 0.578162 0.457915 0.531395 0.262 Uiso 1 1 calc R U . . .
C9 C 0.4298(13) 0.3974(14) 0.6138(13) 0.195(12) Uani 1 1 d . U . . .
H9A H 0.452063 0.443924 0.592288 0.293 Uiso 1 1 calc R U . . .
H9B H 0.382089 0.389698 0.603748 0.293 Uiso 1 1 calc R U . . .
H9C H 0.421828 0.395604 0.655129 0.293 Uiso 1 1 calc R U . . .
C10 C 0.4021(14) 0.2344(18) 0.6667(11) 0.232(14) Uani 1 1 d . U . . .
H10A H 0.374640 0.273077 0.680318 0.348 Uiso 1 1 calc R U . . .
H10B H 0.369992 0.207465 0.650431 0.348 Uiso 1 1 calc R U . . .
H10C H 0.417686 0.202751 0.698868 0.348 Uiso 1 1 calc R U . . .
C11 C 0.7367(9) 0.6862(9) 0.6201(8) 0.061(3) Uani 1 1 d . U . . .
C12 C 0.6926(9) 0.7303(8) 0.5860(8) 0.062(3) Uani 1 1 d . U . . .
C13 C 0.6763(10) 0.6939(10) 0.5438(8) 0.071(3) Uani 1 1 d . U . . .
C14 C 0.7089(11) 0.6268(10) 0.5495(9) 0.081(4) Uani 1 1 d . U . . .
C15 C 0.7450(9) 0.6205(9) 0.5996(9) 0.072(4) Uani 1 1 d . U . . .
C16 C 0.7949(11) 0.5622(11) 0.6215(12) 0.162(10) Uani 1 1 d . U . . .
H16A H 0.792596 0.522687 0.602367 0.243 Uiso 1 1 calc R U . . .
H16B H 0.846219 0.581336 0.613119 0.243 Uiso 1 1 calc R U . . .
H16C H 0.777788 0.545098 0.663135 0.243 Uiso 1 1 calc R U . . .
C17 C 0.7165(14) 0.5726(12) 0.5111(11) 0.165(11) Uani 1 1 d . U . . .
H17A H 0.742249 0.531552 0.527727 0.247 Uiso 1 1 calc R U . . .
H17B H 0.667015 0.557071 0.508305 0.247 Uiso 1 1 calc R U . . .
H17C H 0.745088 0.594630 0.472621 0.247 Uiso 1 1 calc R U . . .
C18 C 0.6298(13) 0.7271(12) 0.4963(10) 0.136(9) Uani 1 1 d . U . . .
H18A H 0.613486 0.773977 0.501811 0.203 Uiso 1 1 calc R U . . .
H18B H 0.661324 0.731958 0.457819 0.203 Uiso 1 1 calc R U . . .
H18C H 0.586363 0.695785 0.500233 0.203 Uiso 1 1 calc R U . . .
C19 C 0.6758(12) 0.8124(8) 0.5820(9) 0.109(7) Uani 1 1 d . U . . .
H19A H 0.643550 0.827184 0.554653 0.164 Uiso 1 1 calc R U . . .
H19B H 0.650901 0.819379 0.619935 0.164 Uiso 1 1 calc R U . . .
H19C H 0.722566 0.841052 0.568867 0.164 Uiso 1 1 calc R U . . .
C20 C 0.7705(10) 0.7050(11) 0.6671(9) 0.106(7) Uani 1 1 d . U . . .
H20A H 0.797867 0.664888 0.683211 0.159 Uiso 1 1 calc R U . . .
H20B H 0.804495 0.746781 0.650880 0.159 Uiso 1 1 calc R U . . .
H20C H 0.730860 0.715441 0.697463 0.159 Uiso 1 1 calc R U . . .
C21 C 0.5883(7) 0.5001(7) 0.7332(7) 0.035(3) Uani 1 1 d . U . . .
C22 C 0.6037(7) 0.5204(7) 0.6737(7) 0.041(3) Uani 1 1 d . U . . .
C23 C 0.6037(7) 0.4644(7) 0.6432(7) 0.040(3) Uani 1 1 d . U . . .
H23 H 0.618027 0.475199 0.602426 0.048 Uiso 1 1 calc R U . . .
C24 C 0.5822(8) 0.3912(7) 0.6736(7) 0.043(3) Uani 1 1 d . U . . .
C25 C 0.5699(8) 0.3766(7) 0.7336(7) 0.038(3) Uani 1 1 d . U . . .
C26 C 0.5701(7) 0.4305(7) 0.7667(7) 0.039(3) Uani 1 1 d . U . . .
H26 H 0.558932 0.419950 0.807521 0.047 Uiso 1 1 calc R U . . .
C27 C 0.5945(8) 0.6276(8) 0.7201(7) 0.046(3) Uani 1 1 d . U . . .
C28 C 0.5644(10) 0.6335(8) 0.8143(8) 0.067(5) Uani 1 1 d . U . . .
H28 H 0.553921 0.653954 0.847015 0.081 Uiso 1 1 calc R U . . .
C29 C 0.5716(10) 0.7520(7) 0.7393(8) 0.071(5) Uani 1 1 d . U . . .
H29A H 0.615692 0.772881 0.709474 0.085 Uiso 1 1 calc R U . . .
H29B H 0.569979 0.773869 0.772740 0.085 Uiso 1 1 calc R U . . .
C30 C 0.5020(11) 0.7699(8) 0.7157(9) 0.088(6) Uani 1 1 d . U . . .
H30A H 0.499382 0.821601 0.704581 0.132 Uiso 1 1 calc R U . . .
H30B H 0.503708 0.749346 0.682039 0.132 Uiso 1 1 calc R U . . .
H30C H 0.457981 0.750334 0.745324 0.132 Uiso 1 1 calc R U . . .
C31 C 0.5640(8) 0.2578(7) 0.7202(7) 0.050(3) Uani 1 1 d . U . . .
C32 C 0.5439(9) 0.1974(8) 0.8126(8) 0.061(4) Uani 1 1 d . U . . .
H32 H 0.536106 0.158508 0.844852 0.073 Uiso 1 1 calc R U . . .
C33 C 0.5691(10) 0.1234(8) 0.7381(8) 0.075(5) Uani 1 1 d . U . . .
H33A H 0.535971 0.118973 0.711704 0.090 Uiso 1 1 calc R U . . .
H33B H 0.556510 0.083375 0.771940 0.090 Uiso 1 1 calc R U . . .
C34 C 0.6544(11) 0.1200(9) 0.7059(9) 0.094(7) Uani 1 1 d . U . . .
H34A H 0.661452 0.074745 0.693724 0.141 Uiso 1 1 calc R U . . .
H34B H 0.666545 0.159305 0.672088 0.141 Uiso 1 1 calc R U . . .
H34C H 0.687041 0.123781 0.732199 0.141 Uiso 1 1 calc R U . . .
C35 C 0.2442(9) 0.8275(8) 0.6034(8) 0.064(3) Uani 1 1 d D U . . .
C36 C 0.2319(8) 0.7497(8) 0.6233(7) 0.055(3) Uani 1 1 d D U . . .
C37 C 0.1884(9) 0.7218(8) 0.5893(7) 0.058(3) Uani 1 1 d D U . . .
C38 C 0.1734(9) 0.7833(8) 0.5471(7) 0.066(3) Uani 1 1 d D U . . .
C39 C 0.2064(9) 0.8451(8) 0.5561(7) 0.066(3) Uani 1 1 d D U . . .
C40 C 0.2904(10) 0.8769(11) 0.6229(11) 0.127(8) Uani 1 1 d . U . . .
H40A H 0.309229 0.850817 0.655770 0.190 Uiso 1 1 calc R U . . .
H40B H 0.332306 0.896969 0.591407 0.190 Uiso 1 1 calc R U . . .
H40C H 0.260106 0.915288 0.634193 0.190 Uiso 1 1 calc R U . . .
C41 C 0.2687(10) 0.7025(10) 0.6705(8) 0.092(6) Uani 1 1 d . U . . .
H41A H 0.295280 0.733218 0.687730 0.137 Uiso 1 1 calc R U . . .
H41B H 0.229967 0.673603 0.700404 0.137 Uiso 1 1 calc R U . . .
H41C H 0.303677 0.671262 0.652740 0.137 Uiso 1 1 calc R U . . .
C42 C 0.1691(10) 0.6453(8) 0.5881(9) 0.087(6) Uani 1 1 d . U . . .
H42A H 0.138349 0.645108 0.559792 0.130 Uiso 1 1 calc R U . . .
H42B H 0.214938 0.620944 0.577469 0.130 Uiso 1 1 calc R U . . .
H42C H 0.141678 0.620640 0.626183 0.130 Uiso 1 1 calc R U . . .
C43 C 0.1283(11) 0.7759(11) 0.5027(9) 0.103(7) Uani 1 1 d . U . . .
H43A H 0.113228 0.725879 0.507727 0.155 Uiso 1 1 calc R U . . .
H43B H 0.083988 0.803951 0.507947 0.155 Uiso 1 1 calc R U . . .
H43C H 0.158630 0.793217 0.464030 0.155 Uiso 1 1 calc R U . . .
C44 C 0.2149(13) 0.9212(10) 0.5160(9) 0.138(9) Uani 1 1 d . U . . .
H44A H 0.239812 0.953751 0.532749 0.207 Uiso 1 1 calc R U . . .
H44B H 0.244456 0.919248 0.478039 0.207 Uiso 1 1 calc R U . . .
H44C H 0.165605 0.938069 0.512226 0.207 Uiso 1 1 calc R U . . .
C45 C 0.0598(11) 1.2027(9) 0.5489(9) 0.087(4) Uani 1 1 d D U . . .
C46 C 0.0441(11) 1.1284(9) 0.5487(8) 0.081(4) Uani 1 1 d D U . . .
C47 C -0.0186(11) 1.1031(11) 0.5948(9) 0.090(4) Uani 1 1 d D U . . .
C48 C -0.0365(12) 1.1597(13) 0.6218(11) 0.123(4) Uani 1 1 d D U . . .
C49 C 0.0100(13) 1.2222(12) 0.5944(10) 0.115(4) Uani 1 1 d D U . . .
C50 C -0.0047(12) 1.2933(10) 0.6061(9) 0.115(4) Uani 1 1 d . U . . .
H50A H -0.042929 1.289104 0.641396 0.172 Uiso 1 1 calc R U . . .
H50B H 0.041072 1.314974 0.610807 0.172 Uiso 1 1 calc R U . . .
H50C H -0.022040 1.323149 0.573908 0.172 Uiso 1 1 calc R U . . .
C51 C -0.1103(11) 1.1487(12) 0.6686(10) 0.123(4) Uani 1 1 d . U . . .
H51A H -0.118071 1.190956 0.685014 0.184 Uiso 1 1 calc R U . . .
H51B H -0.152039 1.141055 0.651055 0.184 Uiso 1 1 calc R U . . .
H51C H -0.107060 1.107224 0.699084 0.184 Uiso 1 1 calc R U . . .
C52 C -0.0603(16) 1.0347(12) 0.6039(15) 0.244(13) Uani 1 1 d . U . . .
H52A H -0.033224 1.005981 0.578371 0.366 Uiso 1 1 calc R U . . .
H52B H -0.065593 1.009163 0.643968 0.366 Uiso 1 1 calc R U . . .
H52C H -0.109554 1.043586 0.595418 0.366 Uiso 1 1 calc R U . . .
C53 C 0.0841(18) 1.0893(15) 0.5061(11) 0.213(13) Uani 1 1 d . U . . .
H53A H 0.124594 1.119993 0.479623 0.319 Uiso 1 1 calc R U . . .
H53B H 0.104498 1.046763 0.526152 0.319 Uiso 1 1 calc R U . . .
H53C H 0.049483 1.075400 0.484339 0.319 Uiso 1 1 calc R U . . .
C54 C 0.1174(14) 1.2523(14) 0.5094(12) 0.192(11) Uani 1 1 d . U . . .
H54A H 0.146132 1.228217 0.480965 0.288 Uiso 1 1 calc R U . . .
H54B H 0.094048 1.293093 0.489723 0.288 Uiso 1 1 calc R U . . .
H54C H 0.150611 1.268676 0.531121 0.288 Uiso 1 1 calc R U . . .
C55 C 0.0792(7) 1.0172(7) 0.6748(7) 0.037(3) Uani 1 1 d . U . . .
C56 C 0.0978(7) 0.9598(7) 0.6465(7) 0.038(3) Uani 1 1 d . U . . .
H56 H 0.109784 0.970330 0.605733 0.046 Uiso 1 1 calc R U . . .
C57 C 0.0994(8) 0.8873(7) 0.6762(7) 0.043(3) Uani 1 1 d . U . . .
C58 C 0.0807(7) 0.8756(7) 0.7370(7) 0.034(3) Uani 1 1 d . U . . .
C59 C 0.0603(7) 0.9300(7) 0.7689(7) 0.036(3) Uani 1 1 d . U . . .
H59 H 0.046638 0.919981 0.809621 0.043 Uiso 1 1 calc R U . . .
C60 C 0.0620(7) 0.9995(7) 0.7349(7) 0.038(3) Uani 1 1 d . U . . .
C61 C 0.0619(8) 1.1262(7) 0.7199(7) 0.046(3) Uani 1 1 d . U . . .
C62 C 0.0425(9) 1.1373(8) 0.8106(8) 0.056(4) Uani 1 1 d . U . . .
H62 H 0.036524 1.159703 0.842291 0.067 Uiso 1 1 calc R U . . .
C63 C 0.0716(10) 1.2528(7) 0.7371(8) 0.074(5) Uani 1 1 d . U . . .
H63A H 0.057228 1.273897 0.771198 0.088 Uiso 1 1 calc R U . . .
H63B H 0.041493 1.274154 0.709051 0.088 Uiso 1 1 calc R U . . .
C64 C 0.1536(10) 1.2717(8) 0.7102(9) 0.090(7) Uani 1 1 d . U . . .
H64A H 0.161794 1.323451 0.699518 0.135 Uiso 1 1 calc R U . . .
H64B H 0.183772 1.251738 0.737975 0.135 Uiso 1 1 calc R U . . .
H64C H 0.168031 1.251995 0.675805 0.135 Uiso 1 1 calc R U . . .
C65 C 0.0895(8) 0.7562(7) 0.7254(7) 0.041(3) Uani 1 1 d . U . . .
C66 C 0.0612(8) 0.6992(7) 0.8159(8) 0.053(4) Uani 1 1 d . U . . .
H66 H 0.053300 0.660868 0.848484 0.063 Uiso 1 1 calc R U . . .
C67 C 0.0716(10) 0.6216(7) 0.7440(8) 0.070(5) Uani 1 1 d . U . . .
H67A H 0.067353 0.582863 0.778612 0.084 Uiso 1 1 calc R U . . .
H67B H 0.117837 0.615810 0.716533 0.084 Uiso 1 1 calc R U . . .
C68 C 0.0036(10) 0.6153(8) 0.7160(8) 0.078(6) Uani 1 1 d . U . . .
H68A H 0.002504 0.568859 0.705818 0.117 Uiso 1 1 calc R U . . .
H68B H -0.042349 0.620003 0.743294 0.117 Uiso 1 1 calc R U . . .
H68C H 0.008122 0.652941 0.681231 0.117 Uiso 1 1 calc R U . . .
C69 C 0.3547(9) 0.8092(9) 0.9012(8) 0.060(3) Uani 1 1 d . U . . .
C70 C 0.3488(9) 0.8509(9) 0.9435(8) 0.059(3) Uani 1 1 d . U . . .
C71 C 0.2796(9) 0.8929(10) 0.9413(8) 0.066(3) Uani 1 1 d . U . . .
C72 C 0.2450(9) 0.8728(9) 0.9009(8) 0.061(3) Uani 1 1 d . U . . .
C73 C 0.2946(10) 0.8271(9) 0.8699(8) 0.062(3) Uani 1 1 d . U . . .
C74 C 0.4112(9) 0.7507(9) 0.8898(8) 0.082(5) Uani 1 1 d . U . . .
H74A H 0.401742 0.731156 0.857830 0.123 Uiso 1 1 calc R U . . .
H74B H 0.461988 0.771587 0.879945 0.123 Uiso 1 1 calc R U . . .
H74C H 0.405367 0.712579 0.924373 0.123 Uiso 1 1 calc R U . . .
C75 C 0.3940(9) 0.8455(10) 0.9885(8) 0.088(6) Uani 1 1 d . U . . .
H75A H 0.378214 0.880574 1.011744 0.133 Uiso 1 1 calc R U . . .
H75B H 0.386672 0.797698 1.013164 0.133 Uiso 1 1 calc R U . . .
H75C H 0.446655 0.854654 0.969920 0.133 Uiso 1 1 calc R U . . .
C76 C 0.2488(10) 0.9383(11) 0.9848(9) 0.101(7) Uani 1 1 d . U . . .
H76A H 0.285648 0.943504 1.007551 0.151 Uiso 1 1 calc R U . . .
H76B H 0.237851 0.985216 0.964253 0.151 Uiso 1 1 calc R U . . .
H76C H 0.203099 0.914988 1.010398 0.151 Uiso 1 1 calc R U . . .
C77 C 0.1658(9) 0.8973(11) 0.8917(9) 0.102(7) Uani 1 1 d . U . . .
H77A H 0.152589 0.876987 0.861304 0.154 Uiso 1 1 calc R U . . .
H77B H 0.128883 0.880930 0.927524 0.154 Uiso 1 1 calc R U . . .
H77C H 0.166718 0.949263 0.880488 0.154 Uiso 1 1 calc R U . . .
C78 C 0.2724(10) 0.7896(10) 0.8264(8) 0.098(7) Uani 1 1 d . U . . .
H78A H 0.230450 0.813073 0.812496 0.147 Uiso 1 1 calc R U . . .
H78B H 0.314603 0.791910 0.793943 0.147 Uiso 1 1 calc R U . . .
H78C H 0.257979 0.739870 0.844730 0.147 Uiso 1 1 calc R U . . .
C79 C 0.7053(11) 0.9835(9) 0.8947(8) 0.069(4) Uani 1 1 d . U . . .
C80 C 0.6639(10) 0.9311(10) 0.9423(8) 0.070(3) Uani 1 1 d . U . . .
C81 C 0.7159(12) 0.8779(10) 0.9566(9) 0.082(4) Uani 1 1 d . U . . .
C82 C 0.7898(11) 0.9018(12) 0.9156(10) 0.090(4) Uani 1 1 d . U . . .
C83 C 0.7788(12) 0.9681(11) 0.8789(9) 0.082(4) Uani 1 1 d . U . . .
C84 C 0.8382(15) 1.0135(15) 0.8373(12) 0.200(12) Uani 1 1 d . U . . .
H84A H 0.884743 0.988610 0.834748 0.300 Uiso 1 1 calc R U . . .
H84B H 0.825118 1.024455 0.799524 0.300 Uiso 1 1 calc R U . . .
H84C H 0.844304 1.057653 0.849907 0.300 Uiso 1 1 calc R U . . .
C85 C 0.8615(14) 0.8608(16) 0.9259(13) 0.204(13) Uani 1 1 d . U . . .
H85A H 0.847027 0.816467 0.954627 0.306 Uiso 1 1 calc R U . . .
H85B H 0.888141 0.849992 0.889696 0.306 Uiso 1 1 calc R U . . .
H85C H 0.893775 0.890466 0.939627 0.306 Uiso 1 1 calc R U . . .
C86 C 0.6986(17) 0.8125(12) 1.0016(11) 0.178(11) Uani 1 1 d . U . . .
H86A H 0.743499 0.785441 1.002610 0.267 Uiso 1 1 calc R U . . .
H86B H 0.680663 0.824780 1.038972 0.267 Uiso 1 1 calc R U . . .
H86C H 0.660099 0.783725 0.993338 0.267 Uiso 1 1 calc R U . . .
C87 C 0.6731(15) 1.0544(10) 0.8693(10) 0.144(9) Uani 1 1 d . U . . .
H87A H 0.619995 1.053935 0.886591 0.216 Uiso 1 1 calc R U . . .
H87B H 0.699051 1.093970 0.877537 0.216 Uiso 1 1 calc R U . . .
H87C H 0.679701 1.059999 0.827594 0.216 Uiso 1 1 calc R U . . .
C88 C 0.5854(11) 0.9329(14) 0.9780(10) 0.145(9) Uani 1 1 d . U . . .
H88A H 0.560555 0.973732 0.959969 0.218 Uiso 1 1 calc R U . . .
H88B H 0.557234 0.889007 0.979947 0.218 Uiso 1 1 calc R U . . .
H88C H 0.588124 0.936937 1.016906 0.218 Uiso 1 1 calc R U . . .
C89 C 0.5381(8) 0.9066(8) 0.8514(7) 0.053(4) Uani 1 1 d . U . . .
H89 H 0.525913 0.895706 0.892195 0.063 Uiso 1 1 calc R U . . .
C90 C 0.6129(8) 0.9067(8) 0.8238(7) 0.046(3) Uani 1 1 d . U . . .
C91 C 0.6270(7) 0.9207(7) 0.7628(7) 0.037(3) Uani 1 1 d . U . . .
C92 C 0.5746(8) 0.9401(6) 0.7274(7) 0.038(3) Uani 1 1 d . U . . .
H92 H 0.587143 0.951259 0.686623 0.046 Uiso 1 1 calc R U . . .
C93 C 0.5019(8) 0.9409(7) 0.7598(7) 0.035(3) Uani 1 1 d . U . . .
C94 C 0.4775(8) 0.9225(7) 0.8202(7) 0.045(3) Uani 1 1 d . U . . .
C95 C 0.3714(8) 0.9615(8) 0.7707(7) 0.050(3) Uani 1 1 d . U . . .
C96 C 0.3691(10) 1.0069(9) 0.6793(9) 0.071(5) Uani 1 1 d . U . . .
H96 H 0.349806 1.028475 0.646907 0.085 Uiso 1 1 calc R U . . .
C97 C 0.2481(9) 1.0112(10) 0.7506(9) 0.092(6) Uani 1 1 d . U . . .
H97A H 0.222302 0.973659 0.783306 0.111 Uiso 1 1 calc R U . . .
H97B H 0.221626 1.014333 0.718837 0.111 Uiso 1 1 calc R U . . .
C98 C 0.2456(10) 1.0825(12) 0.7691(11) 0.121(9) Uani 1 1 d . U . . .
H98A H 0.193789 1.094018 0.781492 0.182 Uiso 1 1 calc R U . . .
H98B H 0.271089 1.079237 0.801043 0.182 Uiso 1 1 calc R U . . .
H98C H 0.270413 1.119862 0.736653 0.182 Uiso 1 1 calc R U . . .
C99 C 0.7488(8) 0.8921(8) 0.7782(8) 0.053(3) Uani 1 1 d . U . . .
C100 C 0.8068(9) 0.8936(9) 0.6880(9) 0.067(5) Uani 1 1 d . U . . .
H100 H 0.845491 0.889654 0.656486 0.080 Uiso 1 1 calc R U . . .
C101 C 0.8817(9) 0.8477(10) 0.7658(10) 0.094(6) Uani 1 1 d . U . . .
H10D H 0.888932 0.867953 0.798460 0.113 Uiso 1 1 calc R U . . .
H10E H 0.926465 0.860789 0.734586 0.113 Uiso 1 1 calc R U . . .
C102 C 0.8728(10) 0.7656(10) 0.7853(9) 0.094(7) Uani 1 1 d . U . . .
H10F H 0.917198 0.747143 0.798613 0.141 Uiso 1 1 calc R U . . .
H10G H 0.829086 0.752429 0.816750 0.141 Uiso 1 1 calc R U . . .
H10H H 0.866590 0.745271 0.752925 0.141 Uiso 1 1 calc R U . . .
C103 C 0.7869(13) 0.4642(12) 0.8808(10) 0.093(4) Uani 1 1 d . U . . .
C104 C 0.8532(12) 0.4783(11) 0.8977(10) 0.087(4) Uani 1 1 d . U . . .
C105 C 0.8673(13) 0.4241(13) 0.9426(10) 0.100(4) Uani 1 1 d . U . . .
C106 C 0.8058(15) 0.3750(14) 0.9524(11) 0.124(4) Uani 1 1 d . U . . .
C107 C 0.7565(11) 0.3980(13) 0.9149(11) 0.101(5) Uani 1 1 d . U . . .
C108 C 0.8956(15) 0.5529(11) 0.8665(12) 0.197(12) Uani 1 1 d . U . . .
H10I H 0.940624 0.557279 0.881244 0.296 Uiso 1 1 calc R U . . .
H10J H 0.909338 0.555762 0.824979 0.296 Uiso 1 1 calc R U . . .
H10K H 0.863053 0.591441 0.874099 0.296 Uiso 1 1 calc R U . . .
C109 C 0.7463(17) 0.5081(16) 0.8364(12) 0.218(13) Uani 1 1 d . U . . .
H10L H 0.701161 0.481557 0.835947 0.327 Uiso 1 1 calc R U . . .
H10M H 0.732853 0.553375 0.847042 0.327 Uiso 1 1 calc R U . . .
H10N H 0.779072 0.517235 0.798193 0.327 Uiso 1 1 calc R U . . .
C110 C 0.6781(14) 0.3607(19) 0.9223(15) 0.255(15) Uani 1 1 d . U . . .
H11J H 0.674636 0.314689 0.949388 0.382 Uiso 1 1 calc R U . . .
H11K H 0.639227 0.390736 0.937130 0.382 Uiso 1 1 calc R U . . .
H11L H 0.671564 0.353457 0.885013 0.382 Uiso 1 1 calc R U . . .
C111 C 0.7960(12) 0.3057(11) 1.0011(9) 0.124(4) Uani 1 1 d . U . . .
H11M H 0.838075 0.302995 1.020255 0.186 Uiso 1 1 calc R U . . .
H11N H 0.749729 0.306822 1.029206 0.186 Uiso 1 1 calc R U . . .
H11O H 0.794231 0.264134 0.984272 0.186 Uiso 1 1 calc R U . . .
C112 C 0.9238(14) 0.4219(18) 0.9781(11) 0.202(12) Uani 1 1 d . U . . .
H11G H 0.918800 0.376277 1.005772 0.304 Uiso 1 1 calc R U . . .
H11H H 0.973577 0.427561 0.953182 0.304 Uiso 1 1 calc R U . . .
H11I H 0.916526 0.460576 0.998778 0.304 Uiso 1 1 calc R U . . .
C113 C 1.2782(10) 0.3196(9) 0.8726(8) 0.065(4) Uani 1 1 d . U . . .
C114 C 1.3095(9) 0.3685(9) 0.9024(8) 0.062(4) Uani 1 1 d . U . . .
C115 C 1.2526(9) 0.3851(10) 0.9461(8) 0.065(4) Uani 1 1 d . U . . .
C116 C 1.1814(9) 0.3432(9) 0.9469(8) 0.065(3) Uani 1 1 d . U . . .
C117 C 1.2013(9) 0.3030(8) 0.9012(8) 0.061(3) Uani 1 1 d . U . . .
C118 C 1.1486(10) 0.2477(8) 0.8897(8) 0.080(6) Uani 1 1 d . U . . .
H11A H 1.099558 0.246990 0.915051 0.120 Uiso 1 1 calc R U . . .
H11B H 1.143783 0.260520 0.849558 0.120 Uiso 1 1 calc R U . . .
H11C H 1.168973 0.200502 0.897324 0.120 Uiso 1 1 calc R U . . .
C119 C 1.1109(9) 0.3403(10) 0.9924(8) 0.086(6) Uani 1 1 d . U . . .
H11D H 1.116032 0.374305 1.016089 0.129 Uiso 1 1 calc R U . . .
H11E H 1.068874 0.352287 0.973764 0.129 Uiso 1 1 calc R U . . .
H11F H 1.102205 0.292259 1.016646 0.129 Uiso 1 1 calc R U . . .
C120 C 1.2612(11) 0.4329(11) 0.9879(9) 0.103(7) Uani 1 1 d . U . . .
H12A H 1.213134 0.435338 1.013544 0.154 Uiso 1 1 calc R U . . .
H12B H 1.297281 0.413022 1.010716 0.154 Uiso 1 1 calc R U . . .
H12C H 1.278821 0.480786 0.965947 0.154 Uiso 1 1 calc R U . . .
C121 C 1.3935(10) 0.3949(13) 0.8946(10) 0.140(10) Uani 1 1 d . U . . .
H12D H 1.424470 0.378306 0.862506 0.210 Uiso 1 1 calc R U . . .
H12E H 1.396943 0.446902 0.886590 0.210 Uiso 1 1 calc R U . . .
H12F H 1.410966 0.375765 0.929931 0.210 Uiso 1 1 calc R U . . .
C122 C 1.3235(11) 0.2853(10) 0.8256(9) 0.105(7) Uani 1 1 d . U . . .
H12G H 1.374107 0.306617 0.813757 0.158 Uiso 1 1 calc R U . . .
H12H H 1.325190 0.234144 0.840675 0.158 Uiso 1 1 calc R U . . .
H12I H 1.299927 0.293300 0.792347 0.158 Uiso 1 1 calc R U . . .
C123 C 1.0775(7) 0.4389(6) 0.7290(7) 0.037(3) Uani 1 1 d . U . . .
H123 H 1.088005 0.450617 0.688237 0.045 Uiso 1 1 calc R U . . .
C124 C 1.1321(7) 0.4388(6) 0.7614(7) 0.033(3) Uani 1 1 d . U . . .
C125 C 1.1213(8) 0.4199(8) 0.8220(7) 0.048(3) Uani 1 1 d . U . . .
C126 C 1.0449(8) 0.4000(7) 0.8523(7) 0.048(4) Uani 1 1 d . U . . .
H126 H 1.034326 0.384774 0.892966 0.058 Uiso 1 1 calc R U . . .
C127 C 0.9868(8) 0.4028(8) 0.8234(8) 0.050(3) Uani 1 1 d . U . . .
C128 C 1.0045(8) 0.4196(7) 0.7635(7) 0.036(3) Uani 1 1 d . U . . .
C129 C 0.8734(8) 0.3922(8) 0.7766(8) 0.049(3) Uani 1 1 d . U . . .
C130 C 0.8690(10) 0.3977(11) 0.6861(10) 0.081(6) Uani 1 1 d . U . . .
H130 H 0.848747 0.393585 0.654154 0.098 Uiso 1 1 calc R U . . .
C131 C 0.7500(9) 0.3468(11) 0.7611(11) 0.107(7) Uani 1 1 d . U . . .
H13A H 0.724528 0.361781 0.796320 0.128 Uiso 1 1 calc R U . . .
H13B H 0.721186 0.362734 0.731015 0.128 Uiso 1 1 calc R U . . .
C132 C 0.7524(11) 0.2666(11) 0.7734(11) 0.126(9) Uani 1 1 d . U . . .
H13C H 0.701593 0.245694 0.786154 0.189 Uiso 1 1 calc R U . . .
H13D H 0.776837 0.251638 0.738389 0.189 Uiso 1 1 calc R U . . .
H13E H 0.780175 0.250686 0.803620 0.189 Uiso 1 1 calc R U . . .
C133 C 1.2572(8) 0.4599(8) 0.7727(7) 0.050(3) Uani 1 1 d . U . . .
C134 C 1.3092(9) 0.5065(8) 0.6819(8) 0.061(4) Uani 1 1 d . U . . .
H134 H 1.346405 0.527053 0.649131 0.073 Uiso 1 1 calc R U . . .
C135 C 1.3902(9) 0.5089(9) 0.7542(9) 0.084(6) Uani 1 1 d . U . . .
H13F H 1.432786 0.516257 0.720858 0.101 Uiso 1 1 calc R U . . .
H13G H 1.400846 0.468689 0.783757 0.101 Uiso 1 1 calc R U . . .
C136 C 1.3826(10) 0.5753(11) 0.7784(10) 0.115(8) Uani 1 1 d . U . . .
H13H H 1.428584 0.585387 0.790038 0.172 Uiso 1 1 calc R U . . .
H13I H 1.373028 0.615493 0.749052 0.172 Uiso 1 1 calc R U . . .
H13J H 1.341102 0.567944 0.811926 0.172 Uiso 1 1 calc R U . . .
N1 N 0.5576(7) 0.1910(6) 0.7566(6) 0.053(3) Uani 1 1 d . U . . .
N2 N 0.5589(6) 0.3019(6) 0.7575(6) 0.039(3) Uani 1 1 d . U . . .
N3 N 0.5431(7) 0.2679(6) 0.8161(6) 0.051(3) Uani 1 1 d . U . . .
N4 N 0.5837(6) 0.5623(6) 0.7587(6) 0.043(3) Uani 1 1 d . U . . .
N5 N 0.5657(6) 0.5641(6) 0.8178(6) 0.046(3) Uani 1 1 d . U . . .
N6 N 0.5799(7) 0.6743(6) 0.7573(6) 0.053(3) Uani 1 1 d . U . . .
N7 N 0.0774(6) 0.8001(6) 0.7619(5) 0.038(3) Uani 1 1 d . U . . .
N8 N 0.0583(7) 0.7684(6) 0.8203(6) 0.048(3) Uani 1 1 d . U . . .
N9 N 0.0766(7) 0.6894(6) 0.7601(6) 0.051(3) Uani 1 1 d . U . . .
N10 N 0.0516(6) 1.0614(6) 0.7577(6) 0.042(3) Uani 1 1 d . U . . .
N11 N 0.0406(7) 1.0658(6) 0.8166(6) 0.051(3) Uani 1 1 d . U . . .
N12 N 0.0539(7) 1.1741(6) 0.7548(6) 0.050(3) Uani 1 1 d . U . . .
N13 N 0.3274(7) 0.9914(6) 0.7312(7) 0.054(3) Uani 1 1 d . U . . .
N14 N 0.4395(7) 0.9613(6) 0.7323(6) 0.041(3) Uani 1 1 d . U . . .
N15 N 0.4409(7) 0.9906(6) 0.6743(6) 0.054(3) Uani 1 1 d . U . . .
N16 N 0.7050(6) 0.9126(6) 0.7396(6) 0.040(3) Uani 1 1 d . U . . .
N17 N 0.7391(7) 0.9139(7) 0.6819(6) 0.056(3) Uani 1 1 d . U . . .
N18 N 0.8157(7) 0.8785(7) 0.7452(7) 0.060(3) Uani 1 1 d . U . . .
N19 N 1.2088(7) 0.4600(6) 0.7363(6) 0.046(3) Uani 1 1 d . U . . .
N20 N 1.2416(7) 0.4912(6) 0.6787(6) 0.052(3) Uani 1 1 d . U . . .
N21 N 1.3222(7) 0.4907(6) 0.7358(6) 0.052(3) Uani 1 1 d . U . . .
N22 N 0.9407(6) 0.4126(6) 0.7394(6) 0.042(3) Uani 1 1 d . U . . .
N23 N 0.9375(8) 0.4187(7) 0.6807(6) 0.059(3) Uani 1 1 d . U . . .
N24 N 0.8285(7) 0.3819(7) 0.7409(8) 0.067(4) Uani 1 1 d . U . . .
Ir1 Ir 0.57600(3) 0.30417(3) 0.63568(3) 0.04267(18) Uani 1 1 d . U . . .
Ir2 Ir 0.62780(3) 0.62841(3) 0.63528(3) 0.04653(19) Uani 1 1 d . U . . .
Ir3 Ir 0.12456(3) 0.79997(3) 0.63936(3) 0.04327(18) Uani 1 1 d . U . . .
Ir4 Ir 0.07050(3) 1.12402(3) 0.63569(3) 0.04259(18) Uani 1 1 d . U . . .
Ir5 Ir 0.36445(3) 0.92267(3) 0.85508(3) 0.04896(19) Uani 1 1 d . U . . .
Ir6 Ir 0.70345(3) 0.88753(3) 0.86257(3) 0.0484(2) Uani 1 1 d . U . . .
Ir7 Ir 0.87272(3) 0.38333(3) 0.86209(3) 0.0533(2) Uani 1 1 d . U . . .
Ir8 Ir 1.21547(3) 0.41757(3) 0.85771(3) 0.04850(19) Uani 1 1 d . U . . .
Br1 Br 0.71973(10) 0.30749(10) 0.61335(9) 0.0708(6) Uani 1 1 d . U . . .
Br2 Br 0.49447(10) 0.63572(9) 0.61736(9) 0.0649(5) Uani 1 1 d . U . . .
Br3 Br -0.00894(9) 0.80198(9) 0.62232(9) 0.0639(5) Uani 1 1 d . U . . .
Br4 Br 0.21414(10) 1.13510(9) 0.61093(9) 0.0687(5) Uani 1 1 d . U . . .
Br5 Br 0.39148(11) 1.04909(10) 0.86741(10) 0.0821(6) Uani 1 1 d . U . . .
Br6 Br 0.67029(12) 0.75360(10) 0.87852(11) 0.0895(7) Uani 1 1 d . U . . .
Br7 Br 0.89621(12) 0.24950(10) 0.87467(12) 0.0992(8) Uani 1 1 d . U . . .
Br8 Br 1.18003(11) 0.54288(10) 0.87226(10) 0.0833(7) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.39(3) . ?
C1 C8 1.47(2) . ?
C1 C5 1.47(2) . ?
C1 Ir1 2.195(18) . ?
C2 C3 1.38(2) . ?
C2 C9 1.50(2) . ?
C2 Ir1 2.117(17) . ?
C3 C4 1.36(2) . ?
C3 C10 1.52(3) . ?
C3 Ir1 2.154(16) . ?
C4 C5 1.37(2) . ?
C4 C7 1.53(2) . ?
C4 Ir1 2.269(16) . ?
C5 C6 1.48(2) . ?
C5 Ir1 2.267(17) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.40(2) . ?
C11 C15 1.43(2) . ?
C11 C20 1.49(2) . ?
C11 Ir2 2.173(14) . ?
C12 C13 1.41(2) . ?
C12 C19 1.57(2) . ?
C12 Ir2 2.218(14) . ?
C13 C14 1.39(2) . ?
C13 C18 1.57(2) . ?
C13 Ir2 2.262(18) . ?
C14 C15 1.46(3) . ?
C14 C17 1.50(2) . ?
C14 Ir2 2.263(18) . ?
C15 C16 1.50(2) . ?
C15 Ir2 2.128(16) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.360(19) . ?
C21 C26 1.387(18) . ?
C21 N4 1.429(16) . ?
C22 C23 1.408(17) . ?
C22 Ir2 2.057(14) . ?
C23 C24 1.431(17) . ?
C23 H23 0.9300 . ?
C24 C25 1.370(19) . ?
C24 Ir1 2.053(13) . ?
C25 N2 1.404(16) . ?
C25 C26 1.417(18) . ?
C26 H26 0.9300 . ?
C27 N4 1.360(17) . ?
C27 N6 1.370(17) . ?
C27 Ir2 1.985(16) . ?
C28 N5 1.295(17) . ?
C28 N6 1.385(19) . ?
C28 H28 0.9300 . ?
C29 N6 1.456(17) . ?
C29 C30 1.49(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 N2 1.333(17) . ?
C31 N1 1.361(17) . ?
C31 Ir1 1.988(16) . ?
C32 N1 1.341(19) . ?
C32 N3 1.352(17) . ?
C32 H32 0.9300 . ?
C33 N1 1.439(17) . ?
C33 C34 1.58(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C39 1.417(15) . ?
C35 C36 1.449(14) . ?
C35 C40 1.46(2) . ?
C35 Ir3 2.170(16) . ?
C36 C37 1.415(14) . ?
C36 C41 1.55(2) . ?
C36 Ir3 2.156(14) . ?
C37 C38 1.433(15) . ?
C37 C42 1.495(19) . ?
C37 Ir3 2.263(15) . ?
C38 C39 1.390(15) . ?
C38 C43 1.49(2) . ?
C38 Ir3 2.285(16) . ?
C39 C44 1.53(2) . ?
C39 Ir3 2.218(16) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C49 1.374(17) . ?
C45 C46 1.434(15) . ?
C45 C54 1.44(3) . ?
C45 Ir4 2.322(18) . ?
C46 C47 1.406(16) . ?
C46 C53 1.45(3) . ?
C46 Ir4 2.212(18) . ?
C47 C48 1.367(17) . ?
C47 C52 1.45(2) . ?
C47 Ir4 2.124(16) . ?
C48 C49 1.404(17) . ?
C48 C51 1.53(3) . ?
C48 Ir4 2.112(19) . ?
C49 C50 1.44(2) . ?
C49 Ir4 2.298(19) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C60 1.369(19) . ?
C55 C56 1.402(17) . ?
C55 Ir4 2.056(13) . ?
C56 C57 1.406(17) . ?
C56 H56 0.9300 . ?
C57 C58 1.389(19) . ?
C57 Ir3 2.039(14) . ?
C58 C59 1.410(18) . ?
C58 N7 1.420(15) . ?
C59 C60 1.386(18) . ?
C59 H59 0.9300 . ?
C60 N10 1.390(16) . ?
C61 N10 1.344(17) . ?
C61 N12 1.345(17) . ?
C61 Ir4 1.993(16) . ?
C62 N11 1.328(17) . ?
C62 N12 1.339(19) . ?
C62 H62 0.9300 . ?
C63 N12 1.473(17) . ?
C63 C64 1.50(2) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 N7 1.313(16) . ?
C65 N9 1.346(16) . ?
C65 Ir3 2.011(15) . ?
C66 N8 1.333(16) . ?
C66 N9 1.355(19) . ?
C66 H66 0.9300 . ?
C67 N9 1.421(17) . ?
C67 C68 1.53(2) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 C70 1.40(2) . ?
C69 C73 1.44(2) . ?
C69 C74 1.53(2) . ?
C69 Ir5 2.181(16) . ?
C70 C75 1.47(2) . ?
C70 C71 1.48(2) . ?
C70 Ir5 2.214(17) . ?
C71 C72 1.37(2) . ?
C71 C76 1.51(2) . ?
C71 Ir5 2.256(18) . ?
C72 C73 1.45(2) . ?
C72 C77 1.55(2) . ?
C72 Ir5 2.305(15) . ?
C73 C78 1.49(2) . ?
C73 Ir5 2.127(15) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 C83 1.35(2) . ?
C79 C80 1.41(2) . ?
C79 C87 1.52(2) . ?
C79 Ir6 2.119(16) . ?
C80 C81 1.41(2) . ?
C80 C88 1.50(2) . ?
C80 Ir6 2.218(18) . ?
C81 C86 1.44(2) . ?
C81 C82 1.49(3) . ?
C81 Ir6 2.272(18) . ?
C82 C83 1.41(3) . ?
C82 C85 1.54(3) . ?
C82 Ir6 2.253(16) . ?
C83 C84 1.44(3) . ?
C83 Ir6 2.190(16) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 C90 1.372(18) . ?
C89 C94 1.445(18) . ?
C89 H89 0.9300 . ?
C90 C91 1.392(19) . ?
C90 Ir6 2.037(14) . ?
C91 C92 1.394(18) . ?
C91 N16 1.423(16) . ?
C92 C93 1.378(18) . ?
C92 H92 0.9300 . ?
C93 C94 1.385(19) . ?
C93 N14 1.433(16) . ?
C94 Ir5 2.036(14) . ?
C95 N14 1.373(18) . ?
C95 N13 1.387(17) . ?
C95 Ir5 1.970(17) . ?
C96 N13 1.28(2) . ?
C96 N15 1.319(18) . ?
C96 H96 0.9300 . ?
C97 N13 1.48(2) . ?
C97 C98 1.50(2) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C99 N16 1.333(17) . ?
C99 N18 1.355(18) . ?
C99 Ir6 1.994(17) . ?
C100 N17 1.308(18) . ?
C100 N18 1.38(2) . ?
C100 H100 0.9300 . ?
C101 N18 1.457(19) . ?
C101 C102 1.52(2) . ?
C101 H10D 0.9700 . ?
C101 H10E 0.9700 . ?
C102 H10F 0.9600 . ?
C102 H10G 0.9600 . ?
C102 H10H 0.9600 . ?
C103 C104 1.38(3) . ?
C103 C107 1.38(3) . ?
C103 C109 1.52(3) . ?
C103 Ir7 2.221(18) . ?
C104 C105 1.38(3) . ?
C104 C108 1.56(3) . ?
C104 Ir7 2.143(18) . ?
C105 C106 1.40(3) . ?
C105 C112 1.45(3) . ?
C105 Ir7 2.20(2) . ?
C106 C107 1.40(3) . ?
C106 C111 1.54(3) . ?
C106 Ir7 2.22(2) . ?
C107 C110 1.54(3) . ?
C107 Ir7 2.261(19) . ?
C108 H10I 0.9600 . ?
C108 H10J 0.9600 . ?
C108 H10K 0.9600 . ?
C109 H10L 0.9600 . ?
C109 H10M 0.9600 . ?
C109 H10N 0.9600 . ?
C110 H11J 0.9600 . ?
C110 H11K 0.9600 . ?
C110 H11L 0.9600 . ?
C111 H11M 0.9600 . ?
C111 H11N 0.9600 . ?
C111 H11O 0.9600 . ?
C112 H11G 0.9600 . ?
C112 H11H 0.9600 . ?
C112 H11I 0.9600 . ?
C113 C117 1.42(2) . ?
C113 C114 1.46(2) . ?
C113 C122 1.51(2) . ?
C113 Ir8 2.173(16) . ?
C114 C115 1.39(2) . ?
C114 C121 1.56(2) . ?
C114 Ir8 2.283(15) . ?
C115 C116 1.50(2) . ?
C115 C120 1.51(2) . ?
C115 Ir8 2.305(17) . ?
C116 C117 1.44(2) . ?
C116 C119 1.48(2) . ?
C116 Ir8 2.250(17) . ?
C117 C118 1.52(2) . ?
C117 Ir8 2.183(16) . ?
C118 H11A 0.9600 . ?
C118 H11B 0.9600 . ?
C118 H11C 0.9600 . ?
C119 H11D 0.9600 . ?
C119 H11E 0.9600 . ?
C119 H11F 0.9600 . ?
C120 H12A 0.9600 . ?
C120 H12B 0.9600 . ?
C120 H12C 0.9600 . ?
C121 H12D 0.9600 . ?
C121 H12E 0.9600 . ?
C121 H12F 0.9600 . ?
C122 H12G 0.9600 . ?
C122 H12H 0.9600 . ?
C122 H12I 0.9600 . ?
C123 C124 1.373(17) . ?
C123 C128 1.403(18) . ?
C123 H123 0.9300 . ?
C124 C125 1.385(19) . ?
C124 N19 1.410(16) . ?
C125 C126 1.427(18) . ?
C125 Ir8 2.051(14) . ?
C126 C127 1.366(18) . ?
C126 H126 0.9300 . ?
C127 C128 1.37(2) . ?
C127 Ir7 2.071(15) . ?
C128 N22 1.406(16) . ?
C129 N24 1.335(18) . ?
C129 N22 1.349(18) . ?
C129 Ir7 2.009(17) . ?
C130 N23 1.269(19) . ?
C130 N24 1.33(2) . ?
C130 H130 0.9300 . ?
C131 C132 1.48(2) . ?
C131 N24 1.50(2) . ?
C131 H13A 0.9700 . ?
C131 H13B 0.9700 . ?
C132 H13C 0.9600 . ?
C132 H13D 0.9600 . ?
C132 H13E 0.9600 . ?
C133 N19 1.355(17) . ?
C133 N21 1.358(17) . ?
C133 Ir8 1.999(16) . ?
C134 N20 1.276(17) . ?
C134 N21 1.326(19) . ?
C134 H134 0.9300 . ?
C135 N21 1.452(18) . ?
C135 C136 1.49(2) . ?
C135 H13F 0.9700 . ?
C135 H13G 0.9700 . ?
C136 H13H 0.9600 . ?
C136 H13I 0.9600 . ?
C136 H13J 0.9600 . ?
N2 N3 1.378(16) . ?
N4 N5 1.391(16) . ?
N7 N8 1.365(15) . ?
N10 N11 1.400(16) . ?
N14 N15 1.371(16) . ?
N16 N17 1.381(16) . ?
N19 N20 1.380(16) . ?
N22 N23 1.395(16) . ?
Ir1 Br1 2.5351(18) . ?
Ir2 Br2 2.5290(18) . ?
Ir3 Br3 2.5247(17) . ?
Ir4 Br4 2.5342(18) . ?
Ir5 Br5 2.5290(18) . ?
Ir6 Br6 2.5310(18) . ?
Ir7 Br7 2.5291(19) . ?
Ir8 Br8 2.5293(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C8 127(2) . . ?
C2 C1 C5 104.5(16) . . ?
C8 C1 C5 128(2) . . ?
C2 C1 Ir1 68.2(11) . . ?
C8 C1 Ir1 131.4(13) . . ?
C5 C1 Ir1 73.4(10) . . ?
C3 C2 C1 108.1(17) . . ?
C3 C2 C9 128(2) . . ?
C1 C2 C9 123(2) . . ?
C3 C2 Ir1 72.7(11) . . ?
C1 C2 Ir1 74.2(11) . . ?
C9 C2 Ir1 126.8(12) . . ?
C4 C3 C2 111.5(19) . . ?
C4 C3 C10 128(2) . . ?
C2 C3 C10 120(2) . . ?
C4 C3 Ir1 76.9(11) . . ?
C2 C3 Ir1 69.8(10) . . ?
C10 C3 Ir1 125.4(15) . . ?
C3 C4 C5 107.1(18) . . ?
C3 C4 C7 129(2) . . ?
C5 C4 C7 123(2) . . ?
C3 C4 Ir1 67.5(10) . . ?
C5 C4 Ir1 72.4(10) . . ?
C7 C4 Ir1 134.5(15) . . ?
C4 C5 C1 108.7(17) . . ?
C4 C5 C6 125(2) . . ?
C1 C5 C6 127(2) . . ?
C4 C5 Ir1 72.6(11) . . ?
C1 C5 Ir1 68.1(9) . . ?
C6 C5 Ir1 127.9(13) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C15 106.5(16) . . ?
C12 C11 C20 126.9(17) . . ?
C15 C11 C20 126.5(18) . . ?
C12 C11 Ir2 73.1(9) . . ?
C15 C11 Ir2 68.9(9) . . ?
C20 C11 Ir2 124.5(12) . . ?
C11 C12 C13 108.8(16) . . ?
C11 C12 C19 129.2(16) . . ?
C13 C12 C19 120.8(17) . . ?
C11 C12 Ir2 69.6(8) . . ?
C13 C12 Ir2 73.4(9) . . ?
C19 C12 Ir2 132.9(12) . . ?
C14 C13 C12 110.4(18) . . ?
C14 C13 C18 125.8(19) . . ?
C12 C13 C18 123.7(18) . . ?
C14 C13 Ir2 72.1(11) . . ?
C12 C13 Ir2 69.9(10) . . ?
C18 C13 Ir2 126.2(13) . . ?
C13 C14 C15 105.2(17) . . ?
C13 C14 C17 131(2) . . ?
C15 C14 C17 124(2) . . ?
C13 C14 Ir2 72.1(11) . . ?
C15 C14 Ir2 65.6(10) . . ?
C17 C14 Ir2 130.9(13) . . ?
C11 C15 C14 108.9(16) . . ?
C11 C15 C16 123(2) . . ?
C14 C15 C16 128(2) . . ?
C11 C15 Ir2 72.4(9) . . ?
C14 C15 Ir2 75.6(11) . . ?
C16 C15 Ir2 126.1(13) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C19 H19A 109.5 . . ?
C12 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C12 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C20 H20A 109.5 . . ?
C11 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C11 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 126.7(13) . . ?
C22 C21 N4 110.6(12) . . ?
C26 C21 N4 122.3(14) . . ?
C21 C22 C23 116.3(13) . . ?
C21 C22 Ir2 118.4(10) . . ?
C23 C22 Ir2 125.2(12) . . ?
C22 C23 C24 121.3(14) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C25 C24 C23 117.1(12) . . ?
C25 C24 Ir1 116.6(10) . . ?
C23 C24 Ir1 126.1(12) . . ?
C24 C25 N2 111.4(12) . . ?
C24 C25 C26 123.9(13) . . ?
N2 C25 C26 124.7(14) . . ?
C21 C26 C25 114.3(14) . . ?
C21 C26 H26 122.8 . . ?
C25 C26 H26 122.8 . . ?
N4 C27 N6 101.3(13) . . ?
N4 C27 Ir2 118.0(10) . . ?
N6 C27 Ir2 140.6(12) . . ?
N5 C28 N6 113.9(15) . . ?
N5 C28 H28 123.0 . . ?
N6 C28 H28 123.0 . . ?
N6 C29 C30 113.0(12) . . ?
N6 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
N6 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C31 N1 102.5(14) . . ?
N2 C31 Ir1 116.9(10) . . ?
N1 C31 Ir1 140.6(12) . . ?
N1 C32 N3 111.0(15) . . ?
N1 C32 H32 124.5 . . ?
N3 C32 H32 124.5 . . ?
N1 C33 C34 110.2(13) . . ?
N1 C33 H33A 109.6 . . ?
C34 C33 H33A 109.6 . . ?
N1 C33 H33B 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C39 C35 C36 104.2(13) . . ?
C39 C35 C40 126.7(17) . . ?
C36 C35 C40 128.9(17) . . ?
C39 C35 Ir3 73.0(10) . . ?
C36 C35 Ir3 69.9(8) . . ?
C40 C35 Ir3 125.3(13) . . ?
C37 C36 C35 110.7(13) . . ?
C37 C36 C41 124.4(14) . . ?
C35 C36 C41 124.6(14) . . ?
C37 C36 Ir3 75.5(9) . . ?
C35 C36 Ir3 70.9(9) . . ?
C41 C36 Ir3 125.7(12) . . ?
C36 C37 C38 105.5(13) . . ?
C36 C37 C42 130.6(14) . . ?
C38 C37 C42 123.4(14) . . ?
C36 C37 Ir3 67.3(8) . . ?
C38 C37 Ir3 72.5(9) . . ?
C42 C37 Ir3 131.2(12) . . ?
C39 C38 C37 108.9(14) . . ?
C39 C38 C43 129.4(16) . . ?
C37 C38 C43 121.7(16) . . ?
C39 C38 Ir3 69.4(10) . . ?
C37 C38 Ir3 70.8(9) . . ?
C43 C38 Ir3 125.5(13) . . ?
C38 C39 C35 110.8(14) . . ?
C38 C39 C44 126.9(18) . . ?
C35 C39 C44 121.6(17) . . ?
C38 C39 Ir3 74.7(10) . . ?
C35 C39 Ir3 69.3(10) . . ?
C44 C39 Ir3 130.6(11) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C49 C45 C46 109.5(19) . . ?
C49 C45 C54 122(2) . . ?
C46 C45 C54 128(2) . . ?
C49 C45 Ir4 71.7(12) . . ?
C46 C45 Ir4 67.4(10) . . ?
C54 C45 Ir4 127.4(14) . . ?
C47 C46 C45 107.1(17) . . ?
C47 C46 C53 128(2) . . ?
C45 C46 C53 125(2) . . ?
C47 C46 Ir4 67.7(10) . . ?
C45 C46 Ir4 75.8(11) . . ?
C53 C46 Ir4 124.2(14) . . ?
C48 C47 C46 105.8(18) . . ?
C48 C47 C52 129(3) . . ?
C46 C47 C52 125(3) . . ?
C48 C47 Ir4 70.7(11) . . ?
C46 C47 Ir4 74.5(10) . . ?
C52 C47 Ir4 126.7(14) . . ?
C47 C48 C49 113(2) . . ?
C47 C48 C51 115(2) . . ?
C49 C48 C51 131(2) . . ?
C47 C48 Ir4 71.7(11) . . ?
C49 C48 Ir4 78.8(13) . . ?
C51 C48 Ir4 125.5(15) . . ?
C45 C49 C48 105(2) . . ?
C45 C49 C50 129(2) . . ?
C48 C49 C50 125(2) . . ?
C45 C49 Ir4 73.7(12) . . ?
C48 C49 Ir4 64.4(11) . . ?
C50 C49 Ir4 134.5(15) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C46 C53 H53A 109.5 . . ?
C46 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C46 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C45 C54 H54A 109.5 . . ?
C45 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C45 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C60 C55 C56 116.3(13) . . ?
C60 C55 Ir4 116.8(10) . . ?
C56 C55 Ir4 126.9(12) . . ?
C55 C56 C57 123.8(14) . . ?
C55 C56 H56 118.1 . . ?
C57 C56 H56 118.1 . . ?
C58 C57 C56 115.0(13) . . ?
C58 C57 Ir3 118.2(10) . . ?
C56 C57 Ir3 126.9(11) . . ?
C57 C58 C59 124.8(13) . . ?
C57 C58 N7 109.8(12) . . ?
C59 C58 N7 125.0(14) . . ?
C60 C59 C58 114.9(14) . . ?
C60 C59 H59 122.5 . . ?
C58 C59 H59 122.5 . . ?
C55 C60 C59 125.2(13) . . ?
C55 C60 N10 110.8(12) . . ?
C59 C60 N10 123.9(14) . . ?
N10 C61 N12 103.9(14) . . ?
N10 C61 Ir4 115.8(10) . . ?
N12 C61 Ir4 139.7(11) . . ?
N11 C62 N12 113.7(15) . . ?
N11 C62 H62 123.1 . . ?
N12 C62 H62 123.1 . . ?
N12 C63 C64 113.1(13) . . ?
N12 C63 H63A 109.0 . . ?
C64 C63 H63A 109.0 . . ?
N12 C63 H63B 109.0 . . ?
C64 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N7 C65 N9 104.6(14) . . ?
N7 C65 Ir3 118.1(10) . . ?
N9 C65 Ir3 137.2(12) . . ?
N8 C66 N9 114.6(14) . . ?
N8 C66 H66 122.7 . . ?
N9 C66 H66 122.7 . . ?
N9 C67 C68 112.4(13) . . ?
N9 C67 H67A 109.1 . . ?
C68 C67 H67A 109.1 . . ?
N9 C67 H67B 109.1 . . ?
C68 C67 H67B 109.1 . . ?
H67A C67 H67B 107.9 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 C73 108.4(16) . . ?
C70 C69 C74 128.1(16) . . ?
C73 C69 C74 123.4(16) . . ?
C70 C69 Ir5 72.8(10) . . ?
C73 C69 Ir5 68.4(9) . . ?
C74 C69 Ir5 126.8(11) . . ?
C69 C70 C75 126.7(17) . . ?
C69 C70 C71 107.1(14) . . ?
C75 C70 C71 125.4(16) . . ?
C69 C70 Ir5 70.2(10) . . ?
C75 C70 Ir5 130.6(12) . . ?
C71 C70 Ir5 72.1(10) . . ?
C72 C71 C70 108.1(15) . . ?
C72 C71 C76 127.9(17) . . ?
C70 C71 C76 123.2(16) . . ?
C72 C71 Ir5 74.5(10) . . ?
C70 C71 Ir5 69.1(9) . . ?
C76 C71 Ir5 130.2(13) . . ?
C71 C72 C73 108.8(15) . . ?
C71 C72 C77 123.5(17) . . ?
C73 C72 C77 127.7(16) . . ?
C71 C72 Ir5 70.6(10) . . ?
C73 C72 Ir5 64.4(9) . . ?
C77 C72 Ir5 130.8(12) . . ?
C69 C73 C72 106.6(15) . . ?
C69 C73 C78 127.4(17) . . ?
C72 C73 C78 123.6(16) . . ?
C69 C73 Ir5 72.4(9) . . ?
C72 C73 Ir5 77.8(9) . . ?
C78 C73 Ir5 129.2(13) . . ?
C69 C74 H74A 109.5 . . ?
C69 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C69 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C70 C75 H75A 109.5 . . ?
C70 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C70 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C72 C77 H77A 109.5 . . ?
C72 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C72 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C73 C78 H78A 109.5 . . ?
C73 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C73 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C83 C79 C80 113.1(18) . . ?
C83 C79 C87 123(2) . . ?
C80 C79 C87 123(2) . . ?
C83 C79 Ir6 74.6(11) . . ?
C80 C79 Ir6 74.8(10) . . ?
C87 C79 Ir6 124.7(12) . . ?
C81 C80 C79 105.6(18) . . ?
C81 C80 C88 124(2) . . ?
C79 C80 C88 130(2) . . ?
C81 C80 Ir6 73.8(11) . . ?
C79 C80 Ir6 67.2(10) . . ?
C88 C80 Ir6 130.0(12) . . ?
C80 C81 C86 126(2) . . ?
C80 C81 C82 106.9(17) . . ?
C86 C81 C82 127(2) . . ?
C80 C81 Ir6 69.6(10) . . ?
C86 C81 Ir6 124.2(14) . . ?
C82 C81 Ir6 70.1(11) . . ?
C83 C82 C81 107.0(17) . . ?
C83 C82 C85 133(2) . . ?
C81 C82 C85 119(2) . . ?
C83 C82 Ir6 69.1(10) . . ?
C81 C82 Ir6 71.5(9) . . ?
C85 C82 Ir6 132.3(15) . . ?
C79 C83 C82 107.4(19) . . ?
C79 C83 C84 127(2) . . ?
C82 C83 C84 125(2) . . ?
C79 C83 Ir6 68.9(10) . . ?
C82 C83 Ir6 73.9(10) . . ?
C84 C83 Ir6 127.9(16) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C81 C86 H86A 109.5 . . ?
C81 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C81 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C79 C87 H87A 109.5 . . ?
C79 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C79 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C80 C88 H88A 109.5 . . ?
C80 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C80 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C89 C94 123.3(16) . . ?
C90 C89 H89 118.4 . . ?
C94 C89 H89 118.4 . . ?
C89 C90 C91 115.5(14) . . ?
C89 C90 Ir6 127.0(13) . . ?
C91 C90 Ir6 117.5(11) . . ?
C90 C91 C92 126.9(14) . . ?
C90 C91 N16 110.3(13) . . ?
C92 C91 N16 122.8(15) . . ?
C93 C92 C91 112.3(14) . . ?
C93 C92 H92 123.9 . . ?
C91 C92 H92 123.9 . . ?
C92 C93 C94 127.9(14) . . ?
C92 C93 N14 121.6(14) . . ?
C94 C93 N14 110.5(13) . . ?
C93 C94 C89 113.8(14) . . ?
C93 C94 Ir5 118.6(10) . . ?
C89 C94 Ir5 127.6(12) . . ?
N14 C95 N13 99.4(14) . . ?
N14 C95 Ir5 119.2(11) . . ?
N13 C95 Ir5 141.4(13) . . ?
N13 C96 N15 116.6(16) . . ?
N13 C96 H96 121.7 . . ?
N15 C96 H96 121.7 . . ?
N13 C97 C98 111.2(14) . . ?
N13 C97 H97A 109.4 . . ?
C98 C97 H97A 109.4 . . ?
N13 C97 H97B 109.4 . . ?
C98 C97 H97B 109.4 . . ?
H97A C97 H97B 108.0 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N16 C99 N18 104.2(15) . . ?
N16 C99 Ir6 117.7(11) . . ?
N18 C99 Ir6 138.1(13) . . ?
N17 C100 N18 114.1(16) . . ?
N17 C100 H100 122.9 . . ?
N18 C100 H100 122.9 . . ?
N18 C101 C102 111.8(13) . . ?
N18 C101 H10D 109.3 . . ?
C102 C101 H10D 109.3 . . ?
N18 C101 H10E 109.3 . . ?
C102 C101 H10E 109.3 . . ?
H10D C101 H10E 107.9 . . ?
C101 C102 H10F 109.5 . . ?
C101 C102 H10G 109.5 . . ?
H10F C102 H10G 109.5 . . ?
C101 C102 H10H 109.5 . . ?
H10F C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
C104 C103 C107 107(2) . . ?
C104 C103 C109 132(3) . . ?
C107 C103 C109 121(3) . . ?
C104 C103 Ir7 68.5(11) . . ?
C107 C103 Ir7 73.6(12) . . ?
C109 C103 Ir7 125.1(15) . . ?
C103 C104 C105 112(2) . . ?
C103 C104 C108 116(2) . . ?
C105 C104 C108 131(2) . . ?
C103 C104 Ir7 74.6(11) . . ?
C105 C104 Ir7 73.8(12) . . ?
C108 C104 Ir7 122.3(14) . . ?
C104 C105 C106 103(2) . . ?
C104 C105 C112 130(3) . . ?
C106 C105 C112 127(3) . . ?
C104 C105 Ir7 69.1(12) . . ?
C106 C105 Ir7 72.1(14) . . ?
C112 C105 Ir7 129.0(16) . . ?
C107 C106 C105 112(2) . . ?
C107 C106 C111 127(3) . . ?
C105 C106 C111 121(3) . . ?
C107 C106 Ir7 73.6(14) . . ?
C105 C106 Ir7 71.1(13) . . ?
C111 C106 Ir7 124.2(16) . . ?
C103 C107 C106 106(2) . . ?
C103 C107 C110 130(3) . . ?
C106 C107 C110 123(3) . . ?
C103 C107 Ir7 70.5(11) . . ?
C106 C107 Ir7 70.0(13) . . ?
C110 C107 Ir7 132.8(16) . . ?
C104 C108 H10I 109.5 . . ?
C104 C108 H10J 109.5 . . ?
H10I C108 H10J 109.5 . . ?
C104 C108 H10K 109.5 . . ?
H10I C108 H10K 109.5 . . ?
H10J C108 H10K 109.5 . . ?
C103 C109 H10L 109.5 . . ?
C103 C109 H10M 109.5 . . ?
H10L C109 H10M 109.5 . . ?
C103 C109 H10N 109.5 . . ?
H10L C109 H10N 109.5 . . ?
H10M C109 H10N 109.5 . . ?
C107 C110 H11J 109.5 . . ?
C107 C110 H11K 109.5 . . ?
H11J C110 H11K 109.5 . . ?
C107 C110 H11L 109.5 . . ?
H11J C110 H11L 109.5 . . ?
H11K C110 H11L 109.5 . . ?
C106 C111 H11M 109.5 . . ?
C106 C111 H11N 109.5 . . ?
H11M C111 H11N 109.5 . . ?
C106 C111 H11O 109.5 . . ?
H11M C111 H11O 109.5 . . ?
H11N C111 H11O 109.5 . . ?
C105 C112 H11G 109.5 . . ?
C105 C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
C105 C112 H11I 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
C117 C113 C114 107.7(16) . . ?
C117 C113 C122 126.7(18) . . ?
C114 C113 C122 125.1(17) . . ?
C117 C113 Ir8 71.4(9) . . ?
C114 C113 Ir8 75.0(9) . . ?
C122 C113 Ir8 125.8(12) . . ?
C115 C114 C113 109.4(15) . . ?
C115 C114 C121 121.3(17) . . ?
C113 C114 C121 129.0(17) . . ?
C115 C114 Ir8 73.2(9) . . ?
C113 C114 Ir8 66.8(9) . . ?
C121 C114 Ir8 131.0(13) . . ?
C114 C115 C116 107.6(15) . . ?
C114 C115 C120 126.6(16) . . ?
C116 C115 C120 125.7(17) . . ?
C114 C115 Ir8 71.5(10) . . ?
C116 C115 Ir8 68.8(9) . . ?
C120 C115 Ir8 127.9(13) . . ?
C117 C116 C119 130.5(16) . . ?
C117 C116 C115 105.9(15) . . ?
C119 C116 C115 123.2(17) . . ?
C117 C116 Ir8 68.5(10) . . ?
C119 C116 Ir8 129.4(12) . . ?
C115 C116 Ir8 72.7(10) . . ?
C113 C117 C116 109.3(15) . . ?
C113 C117 C118 126.2(17) . . ?
C116 C117 C118 124.3(16) . . ?
C113 C117 Ir8 70.7(9) . . ?
C116 C117 Ir8 73.5(10) . . ?
C118 C117 Ir8 125.5(11) . . ?
C117 C118 H11A 109.5 . . ?
C117 C118 H11B 109.5 . . ?
H11A C118 H11B 109.5 . . ?
C117 C118 H11C 109.5 . . ?
H11A C118 H11C 109.5 . . ?
H11B C118 H11C 109.5 . . ?
C116 C119 H11D 109.5 . . ?
C116 C119 H11E 109.5 . . ?
H11D C119 H11E 109.5 . . ?
C116 C119 H11F 109.5 . . ?
H11D C119 H11F 109.5 . . ?
H11E C119 H11F 109.5 . . ?
C115 C120 H12A 109.5 . . ?
C115 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C115 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C114 C121 H12D 109.5 . . ?
C114 C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
C114 C121 H12F 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C113 C122 H12G 109.5 . . ?
C113 C122 H12H 109.5 . . ?
H12G C122 H12H 109.5 . . ?
C113 C122 H12I 109.5 . . ?
H12G C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?
C124 C123 C128 113.4(14) . . ?
C124 C123 H123 123.3 . . ?
C128 C123 H123 123.3 . . ?
C123 C124 C125 126.6(14) . . ?
C123 C124 N19 123.3(14) . . ?
C125 C124 N19 110.0(13) . . ?
C124 C125 C126 115.0(13) . . ?
C124 C125 Ir8 117.6(11) . . ?
C126 C125 Ir8 127.3(12) . . ?
C127 C126 C125 121.9(16) . . ?
C127 C126 H126 119.0 . . ?
C125 C126 H126 119.0 . . ?
C126 C127 C128 117.9(14) . . ?
C126 C127 Ir7 126.0(13) . . ?
C128 C127 Ir7 116.1(11) . . ?
C127 C128 C123 125.0(13) . . ?
C127 C128 N22 112.0(13) . . ?
C123 C128 N22 123.0(15) . . ?
N24 C129 N22 102.9(15) . . ?
N24 C129 Ir7 141.3(13) . . ?
N22 C129 Ir7 115.7(10) . . ?
N23 C130 N24 115.1(18) . . ?
N23 C130 H130 122.5 . . ?
N24 C130 H130 122.5 . . ?
C132 C131 N24 111.3(15) . . ?
C132 C131 H13A 109.4 . . ?
N24 C131 H13A 109.4 . . ?
C132 C131 H13B 109.4 . . ?
N24 C131 H13B 109.4 . . ?
H13A C131 H13B 108.0 . . ?
C131 C132 H13C 109.5 . . ?
C131 C132 H13D 109.5 . . ?
H13C C132 H13D 109.5 . . ?
C131 C132 H13E 109.5 . . ?
H13C C132 H13E 109.5 . . ?
H13D C132 H13E 109.5 . . ?
N19 C133 N21 103.1(14) . . ?
N19 C133 Ir8 116.1(11) . . ?
N21 C133 Ir8 140.9(12) . . ?
N20 C134 N21 114.5(16) . . ?
N20 C134 H134 122.7 . . ?
N21 C134 H134 122.7 . . ?
N21 C135 C136 112.2(14) . . ?
N21 C135 H13F 109.2 . . ?
C136 C135 H13F 109.2 . . ?
N21 C135 H13G 109.2 . . ?
C136 C135 H13G 109.2 . . ?
H13F C135 H13G 107.9 . . ?
C135 C136 H13H 109.5 . . ?
C135 C136 H13I 109.5 . . ?
H13H C136 H13I 109.5 . . ?
C135 C136 H13J 109.5 . . ?
H13H C136 H13J 109.5 . . ?
H13I C136 H13J 109.5 . . ?
C32 N1 C31 109.9(13) . . ?
C32 N1 C33 124.5(14) . . ?
C31 N1 C33 125.4(15) . . ?
C31 N2 N3 115.2(12) . . ?
C31 N2 C25 117.5(13) . . ?
N3 N2 C25 127.3(12) . . ?
C32 N3 N2 101.1(13) . . ?
C27 N4 N5 116.2(11) . . ?
C27 N4 C21 115.8(13) . . ?
N5 N4 C21 127.9(12) . . ?
C28 N5 N4 100.5(13) . . ?
C27 N6 C28 108.0(12) . . ?
C27 N6 C29 125.1(14) . . ?
C28 N6 C29 126.4(14) . . ?
C65 N7 N8 116.5(11) . . ?
C65 N7 C58 117.1(13) . . ?
N8 N7 C58 126.2(12) . . ?
C66 N8 N7 98.5(12) . . ?
C65 N9 C66 105.7(12) . . ?
C65 N9 C67 128.8(15) . . ?
C66 N9 C67 125.2(13) . . ?
C61 N10 C60 118.1(14) . . ?
C61 N10 N11 113.8(12) . . ?
C60 N10 N11 127.5(12) . . ?
C62 N11 N10 100.1(13) . . ?
C62 N12 C61 108.4(13) . . ?
C62 N12 C63 123.0(13) . . ?
C61 N12 C63 127.3(15) . . ?
C96 N13 C95 109.1(14) . . ?
C96 N13 C97 128.1(15) . . ?
C95 N13 C97 122.1(16) . . ?
N15 N14 C95 116.3(12) . . ?
N15 N14 C93 128.5(13) . . ?
C95 N14 C93 114.3(13) . . ?
C96 N15 N14 98.5(14) . . ?
C99 N16 N17 115.2(13) . . ?
C99 N16 C91 116.8(14) . . ?
N17 N16 C91 127.4(13) . . ?
C100 N17 N16 100.3(14) . . ?
C99 N18 C100 106.1(14) . . ?
C99 N18 C101 127.4(17) . . ?
C100 N18 C101 126.2(16) . . ?
C133 N19 N20 112.4(12) . . ?
C133 N19 C124 118.2(14) . . ?
N20 N19 C124 128.7(13) . . ?
C134 N20 N19 102.2(14) . . ?
C134 N21 C133 107.7(13) . . ?
C134 N21 C135 127.3(15) . . ?
C133 N21 C135 124.7(15) . . ?
C129 N22 N23 113.1(12) . . ?
C129 N22 C128 118.1(14) . . ?
N23 N22 C128 128.7(13) . . ?
C130 N23 N22 100.7(15) . . ?
C130 N24 C129 108.2(15) . . ?
C130 N24 C131 126.5(16) . . ?
C129 N24 C131 124.6(18) . . ?
C31 Ir1 C24 77.2(6) . . ?
C31 Ir1 C2 121.8(8) . . ?
C24 Ir1 C2 95.5(6) . . ?
C31 Ir1 C3 100.0(7) . . ?
C24 Ir1 C3 122.8(7) . . ?
C2 Ir1 C3 37.6(7) . . ?
C31 Ir1 C1 159.2(7) . . ?
C24 Ir1 C1 103.2(6) . . ?
C2 Ir1 C1 37.5(7) . . ?
C3 Ir1 C1 62.0(7) . . ?
C31 Ir1 C5 142.7(6) . . ?
C24 Ir1 C5 139.8(6) . . ?
C2 Ir1 C5 62.0(7) . . ?
C3 Ir1 C5 59.3(7) . . ?
C1 Ir1 C5 38.5(6) . . ?
C31 Ir1 C4 109.9(6) . . ?
C24 Ir1 C4 156.9(7) . . ?
C2 Ir1 C4 61.9(7) . . ?
C3 Ir1 C4 35.6(7) . . ?
C1 Ir1 C4 62.2(7) . . ?
C5 Ir1 C4 35.0(6) . . ?
C31 Ir1 Br1 95.2(4) . . ?
C24 Ir1 Br1 87.6(4) . . ?
C2 Ir1 Br1 142.7(7) . . ?
C3 Ir1 Br1 148.3(6) . . ?
C1 Ir1 Br1 105.6(6) . . ?
C5 Ir1 Br1 92.3(4) . . ?
C4 Ir1 Br1 112.8(6) . . ?
C27 Ir2 C22 76.3(6) . . ?
C27 Ir2 C15 119.1(7) . . ?
C22 Ir2 C15 97.5(6) . . ?
C27 Ir2 C11 97.8(6) . . ?
C22 Ir2 C11 126.2(6) . . ?
C15 Ir2 C11 38.7(6) . . ?
C27 Ir2 C12 111.9(6) . . ?
C22 Ir2 C12 160.4(6) . . ?
C15 Ir2 C12 62.9(6) . . ?
C11 Ir2 C12 37.3(6) . . ?
C27 Ir2 C13 147.4(6) . . ?
C22 Ir2 C13 136.1(6) . . ?
C15 Ir2 C13 62.1(7) . . ?
C11 Ir2 C13 62.1(6) . . ?
C12 Ir2 C13 36.7(6) . . ?
C27 Ir2 C14 157.9(7) . . ?
C22 Ir2 C14 103.7(6) . . ?
C15 Ir2 C14 38.8(7) . . ?
C11 Ir2 C14 63.9(7) . . ?
C12 Ir2 C14 61.8(6) . . ?
C13 Ir2 C14 35.8(6) . . ?
C27 Ir2 Br2 93.7(4) . . ?
C22 Ir2 Br2 88.1(4) . . ?
C15 Ir2 Br2 147.2(6) . . ?
C11 Ir2 Br2 145.5(5) . . ?
C12 Ir2 Br2 108.4(5) . . ?
C13 Ir2 Br2 91.6(5) . . ?
C14 Ir2 Br2 108.4(6) . . ?
C65 Ir3 C57 76.0(6) . . ?
C65 Ir3 C36 99.3(6) . . ?
C57 Ir3 C36 128.0(5) . . ?
C65 Ir3 C35 119.5(6) . . ?
C57 Ir3 C35 97.8(6) . . ?
C36 Ir3 C35 39.1(4) . . ?
C65 Ir3 C39 157.2(6) . . ?
C57 Ir3 C39 104.0(6) . . ?
C36 Ir3 C39 62.2(6) . . ?
C35 Ir3 C39 37.7(4) . . ?
C65 Ir3 C37 112.6(6) . . ?
C57 Ir3 C37 162.0(6) . . ?
C36 Ir3 C37 37.3(4) . . ?
C35 Ir3 C37 64.2(5) . . ?
C39 Ir3 C37 61.7(5) . . ?
C65 Ir3 C38 148.3(5) . . ?
C57 Ir3 C38 135.6(6) . . ?
C36 Ir3 C38 61.3(6) . . ?
C35 Ir3 C38 62.4(6) . . ?
C39 Ir3 C38 35.9(4) . . ?
C37 Ir3 C38 36.7(4) . . ?
C65 Ir3 Br3 92.6(4) . . ?
C57 Ir3 Br3 87.1(4) . . ?
C36 Ir3 Br3 144.6(4) . . ?
C35 Ir3 Br3 147.8(5) . . ?
C39 Ir3 Br3 110.2(4) . . ?
C37 Ir3 Br3 107.5(4) . . ?
C38 Ir3 Br3 91.9(4) . . ?
C61 Ir4 C55 76.6(6) . . ?
C61 Ir4 C48 101.7(8) . . ?
C55 Ir4 C48 118.6(8) . . ?
C61 Ir4 C47 127.0(7) . . ?
C55 Ir4 C47 94.8(6) . . ?
C48 Ir4 C47 37.6(5) . . ?
C61 Ir4 C46 163.0(6) . . ?
C55 Ir4 C46 108.3(6) . . ?
C48 Ir4 C46 61.5(8) . . ?
C47 Ir4 C46 37.8(5) . . ?
C61 Ir4 C49 107.5(7) . . ?
C55 Ir4 C49 155.2(7) . . ?
C48 Ir4 C49 36.8(5) . . ?
C47 Ir4 C49 62.7(7) . . ?
C46 Ir4 C49 61.1(7) . . ?
C61 Ir4 C45 138.5(6) . . ?
C55 Ir4 C45 144.4(6) . . ?
C48 Ir4 C45 59.3(8) . . ?
C47 Ir4 C45 61.6(7) . . ?
C46 Ir4 C45 36.8(4) . . ?
C49 Ir4 C45 34.6(4) . . ?
C61 Ir4 Br4 94.4(4) . . ?
C55 Ir4 Br4 87.7(4) . . ?
C48 Ir4 Br4 151.6(7) . . ?
C47 Ir4 Br4 137.9(6) . . ?
C46 Ir4 Br4 101.9(5) . . ?
C49 Ir4 Br4 115.8(7) . . ?
C45 Ir4 Br4 93.3(5) . . ?
C95 Ir5 C94 76.7(6) . . ?
C95 Ir5 C73 101.4(6) . . ?
C94 Ir5 C73 120.1(6) . . ?
C95 Ir5 C69 127.6(6) . . ?
C94 Ir5 C69 95.0(6) . . ?
C73 Ir5 C69 39.1(6) . . ?
C95 Ir5 C70 164.2(6) . . ?
C94 Ir5 C70 104.7(6) . . ?
C73 Ir5 C70 64.0(6) . . ?
C69 Ir5 C70 37.0(6) . . ?
C95 Ir5 C71 141.8(6) . . ?
C94 Ir5 C71 141.5(6) . . ?
C73 Ir5 C71 62.9(6) . . ?
C69 Ir5 C71 62.9(6) . . ?
C70 Ir5 C71 38.7(6) . . ?
C95 Ir5 C72 111.4(6) . . ?
C94 Ir5 C72 156.4(6) . . ?
C73 Ir5 C72 37.8(6) . . ?
C69 Ir5 C72 62.1(6) . . ?
C70 Ir5 C72 61.4(6) . . ?
C71 Ir5 C72 34.9(5) . . ?
C95 Ir5 Br5 89.5(4) . . ?
C94 Ir5 Br5 86.0(4) . . ?
C73 Ir5 Br5 153.3(5) . . ?
C69 Ir5 Br5 142.2(5) . . ?
C70 Ir5 Br5 106.3(4) . . ?
C71 Ir5 Br5 93.6(4) . . ?
C72 Ir5 Br5 115.5(5) . . ?
C99 Ir6 C90 77.0(6) . . ?
C99 Ir6 C79 118.4(7) . . ?
C90 Ir6 C79 99.0(6) . . ?
C99 Ir6 C83 99.1(7) . . ?
C90 Ir6 C83 127.2(7) . . ?
C79 Ir6 C83 36.5(7) . . ?
C99 Ir6 C80 156.2(7) . . ?
C90 Ir6 C80 100.5(6) . . ?
C79 Ir6 C80 38.0(6) . . ?
C83 Ir6 C80 63.1(7) . . ?
C99 Ir6 C82 113.4(7) . . ?
C90 Ir6 C82 160.0(7) . . ?
C79 Ir6 C82 61.1(7) . . ?
C83 Ir6 C82 36.9(7) . . ?
C80 Ir6 C82 62.8(7) . . ?
C99 Ir6 C81 150.7(7) . . ?
C90 Ir6 C81 132.2(7) . . ?
C79 Ir6 C81 61.6(7) . . ?
C83 Ir6 C81 62.9(7) . . ?
C80 Ir6 C81 36.6(6) . . ?
C82 Ir6 C81 38.4(7) . . ?
C99 Ir6 Br6 90.7(4) . . ?
C90 Ir6 Br6 87.5(4) . . ?
C79 Ir6 Br6 150.8(6) . . ?
C83 Ir6 Br6 145.2(6) . . ?
C80 Ir6 Br6 113.0(5) . . ?
C82 Ir6 Br6 108.7(6) . . ?
C81 Ir6 Br6 93.1(5) . . ?
C129 Ir7 C127 77.5(6) . . ?
C129 Ir7 C104 118.3(7) . . ?
C127 Ir7 C104 99.1(7) . . ?
C129 Ir7 C105 155.2(8) . . ?
C127 Ir7 C105 100.8(7) . . ?
C104 Ir7 C105 37.0(7) . . ?
C129 Ir7 C106 148.1(9) . . ?
C127 Ir7 C106 133.9(9) . . ?
C104 Ir7 C106 59.6(8) . . ?
C105 Ir7 C106 36.8(8) . . ?
C129 Ir7 C103 98.6(7) . . ?
C127 Ir7 C103 127.7(8) . . ?
C104 Ir7 C103 36.9(7) . . ?
C105 Ir7 C103 62.5(8) . . ?
C106 Ir7 C103 59.8(9) . . ?
C129 Ir7 C107 112.4(8) . . ?
C127 Ir7 C107 159.7(7) . . ?
C104 Ir7 C107 60.7(7) . . ?
C105 Ir7 C107 62.5(8) . . ?
C106 Ir7 C107 36.3(8) . . ?
C103 Ir7 C107 35.9(7) . . ?
C129 Ir7 Br7 91.1(4) . . ?
C127 Ir7 Br7 87.5(4) . . ?
C104 Ir7 Br7 150.6(6) . . ?
C105 Ir7 Br7 113.7(7) . . ?
C106 Ir7 Br7 95.4(7) . . ?
C103 Ir7 Br7 144.7(6) . . ?
C107 Ir7 Br7 109.3(6) . . ?
C133 Ir8 C125 77.3(6) . . ?
C133 Ir8 C113 102.1(6) . . ?
C125 Ir8 C113 121.0(6) . . ?
C133 Ir8 C117 127.3(7) . . ?
C125 Ir8 C117 96.0(6) . . ?
C113 Ir8 C117 37.9(6) . . ?
C133 Ir8 C116 164.8(6) . . ?
C125 Ir8 C116 105.1(6) . . ?
C113 Ir8 C116 63.7(6) . . ?
C117 Ir8 C116 38.0(6) . . ?
C133 Ir8 C114 110.4(6) . . ?
C125 Ir8 C114 157.8(6) . . ?
C113 Ir8 C114 38.1(6) . . ?
C117 Ir8 C114 62.6(6) . . ?
C116 Ir8 C114 62.1(6) . . ?
C133 Ir8 C115 141.2(6) . . ?
C125 Ir8 C115 141.5(6) . . ?
C113 Ir8 C115 62.6(6) . . ?
C117 Ir8 C115 63.2(6) . . ?
C116 Ir8 C115 38.5(6) . . ?
C114 Ir8 C115 35.3(6) . . ?
C133 Ir8 Br8 89.3(4) . . ?
C125 Ir8 Br8 85.0(4) . . ?
C113 Ir8 Br8 153.3(5) . . ?
C117 Ir8 Br8 142.8(5) . . ?
C116 Ir8 Br8 105.8(5) . . ?
C114 Ir8 Br8 115.2(5) . . ?
C115 Ir8 Br8 93.5(4) . . ?

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
C8 C1 C2 C3 168.5(17) . . . . ?
C5 C1 C2 C3 0(2) . . . . ?
Ir1 C1 C2 C3 -65.3(13) . . . . ?
C8 C1 C2 C9 -2(3) . . . . ?
C5 C1 C2 C9 -170.9(15) . . . . ?
Ir1 C1 C2 C9 124.0(17) . . . . ?
C8 C1 C2 Ir1 -126.2(18) . . . . ?
C5 C1 C2 Ir1 65.1(11) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C9 C2 C3 C4 170.3(18) . . . . ?
Ir1 C2 C3 C4 -66.1(15) . . . . ?
C1 C2 C3 C10 -173.6(18) . . . . ?
C9 C2 C3 C10 -4(3) . . . . ?
Ir1 C2 C3 C10 120.1(19) . . . . ?
C1 C2 C3 Ir1 66.3(13) . . . . ?
C9 C2 C3 Ir1 -124(2) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C10 C3 C4 C5 173(2) . . . . ?
Ir1 C3 C4 C5 -62.0(14) . . . . ?
C2 C3 C4 C7 -168.5(19) . . . . ?
C10 C3 C4 C7 5(4) . . . . ?
Ir1 C3 C4 C7 130(2) . . . . ?
C2 C3 C4 Ir1 61.7(13) . . . . ?
C10 C3 C4 Ir1 -125(2) . . . . ?
C3 C4 C5 C1 0(2) . . . . ?
C7 C4 C5 C1 169.2(18) . . . . ?
Ir1 C4 C5 C1 -58.7(12) . . . . ?
C3 C4 C5 C6 -176.6(18) . . . . ?
C7 C4 C5 C6 -8(3) . . . . ?
Ir1 C4 C5 C6 124.5(19) . . . . ?
C3 C4 C5 Ir1 58.9(14) . . . . ?
C7 C4 C5 Ir1 -132(2) . . . . ?
C2 C1 C5 C4 0(2) . . . . ?
C8 C1 C5 C4 -168.5(18) . . . . ?
Ir1 C1 C5 C4 61.5(13) . . . . ?
C2 C1 C5 C6 176.7(18) . . . . ?
C8 C1 C5 C6 8(3) . . . . ?
Ir1 C1 C5 C6 -121.8(18) . . . . ?
C2 C1 C5 Ir1 -61.5(12) . . . . ?
C8 C1 C5 Ir1 129.9(19) . . . . ?
C15 C11 C12 C13 -2.2(19) . . . . ?
C20 C11 C12 C13 176.0(16) . . . . ?
Ir2 C11 C12 C13 -63.3(12) . . . . ?
C15 C11 C12 C19 -169.5(16) . . . . ?
C20 C11 C12 C19 9(3) . . . . ?
Ir2 C11 C12 C19 129.4(18) . . . . ?
C15 C11 C12 Ir2 61.1(11) . . . . ?
C20 C11 C12 Ir2 -120.7(17) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C19 C12 C13 C14 168.5(15) . . . . ?
Ir2 C12 C13 C14 -61.0(13) . . . . ?
C11 C12 C13 C18 -178.2(16) . . . . ?
C19 C12 C13 C18 -10(3) . . . . ?
Ir2 C12 C13 C18 120.8(17) . . . . ?
C11 C12 C13 Ir2 61.0(11) . . . . ?
C19 C12 C13 Ir2 -130.5(15) . . . . ?
C12 C13 C14 C15 2(2) . . . . ?
C18 C13 C14 C15 -179.7(17) . . . . ?
Ir2 C13 C14 C15 -57.5(11) . . . . ?
C12 C13 C14 C17 -171.3(18) . . . . ?
C18 C13 C14 C17 7(3) . . . . ?
Ir2 C13 C14 C17 129(2) . . . . ?
C12 C13 C14 Ir2 59.7(12) . . . . ?
C18 C13 C14 Ir2 -122.2(18) . . . . ?
C12 C11 C15 C14 3.6(19) . . . . ?
C20 C11 C15 C14 -174.6(16) . . . . ?
Ir2 C11 C15 C14 67.4(12) . . . . ?
C12 C11 C15 C16 174.1(16) . . . . ?
C20 C11 C15 C16 -4(3) . . . . ?
Ir2 C11 C15 C16 -122.0(17) . . . . ?
C12 C11 C15 Ir2 -63.9(11) . . . . ?
C20 C11 C15 Ir2 118.0(17) . . . . ?
C13 C14 C15 C11 -3.6(19) . . . . ?
C17 C14 C15 C11 170.5(16) . . . . ?
Ir2 C14 C15 C11 -65.3(11) . . . . ?
C13 C14 C15 C16 -173.5(17) . . . . ?
C17 C14 C15 C16 1(3) . . . . ?
Ir2 C14 C15 C16 124.8(19) . . . . ?
C13 C14 C15 Ir2 61.7(12) . . . . ?
C17 C14 C15 Ir2 -124.2(17) . . . . ?
C26 C21 C22 C23 -2(2) . . . . ?
N4 C21 C22 C23 -175.2(11) . . . . ?
C26 C21 C22 Ir2 179.3(10) . . . . ?
N4 C21 C22 Ir2 6.6(15) . . . . ?
C21 C22 C23 C24 5(2) . . . . ?
Ir2 C22 C23 C24 -176.6(10) . . . . ?
C22 C23 C24 C25 -7(2) . . . . ?
C22 C23 C24 Ir1 177.9(10) . . . . ?
C23 C24 C25 N2 -172.3(11) . . . . ?
Ir1 C24 C25 N2 3.1(16) . . . . ?
C23 C24 C25 C26 6(2) . . . . ?
Ir1 C24 C25 C26 -178.2(10) . . . . ?
C22 C21 C26 C25 2(2) . . . . ?
N4 C21 C26 C25 173.4(11) . . . . ?
C24 C25 C26 C21 -4(2) . . . . ?
N2 C25 C26 C21 174.9(12) . . . . ?
C39 C35 C36 C37 -0.1(18) . . . . ?
C40 C35 C36 C37 -174.8(18) . . . . ?
Ir3 C35 C36 C37 65.5(12) . . . . ?
C39 C35 C36 C41 173.6(15) . . . . ?
C40 C35 C36 C41 -1(3) . . . . ?
Ir3 C35 C36 C41 -120.8(16) . . . . ?
C39 C35 C36 Ir3 -65.6(11) . . . . ?
C40 C35 C36 Ir3 119.7(19) . . . . ?
C35 C36 C37 C38 0.2(18) . . . . ?
C41 C36 C37 C38 -173.4(15) . . . . ?
Ir3 C36 C37 C38 62.9(11) . . . . ?
C35 C36 C37 C42 171.7(17) . . . . ?
C41 C36 C37 C42 -2(3) . . . . ?
Ir3 C36 C37 C42 -125.6(18) . . . . ?
C35 C36 C37 Ir3 -62.7(11) . . . . ?
C41 C36 C37 Ir3 123.6(17) . . . . ?
C36 C37 C38 C39 -0.3(19) . . . . ?
C42 C37 C38 C39 -172.6(15) . . . . ?
Ir3 C37 C38 C39 59.1(12) . . . . ?
C36 C37 C38 C43 -179.9(16) . . . . ?
C42 C37 C38 C43 8(3) . . . . ?
Ir3 C37 C38 C43 -120.5(17) . . . . ?
C36 C37 C38 Ir3 -59.5(11) . . . . ?
C42 C37 C38 Ir3 128.2(16) . . . . ?
C37 C38 C39 C35 0(2) . . . . ?
C43 C38 C39 C35 179.9(17) . . . . ?
Ir3 C38 C39 C35 60.3(12) . . . . ?
C37 C38 C39 C44 170.4(16) . . . . ?
C43 C38 C39 C44 -10(3) . . . . ?
Ir3 C38 C39 C44 -129.6(17) . . . . ?
C37 C38 C39 Ir3 -60.0(12) . . . . ?
C43 C38 C39 Ir3 119.5(19) . . . . ?
C36 C35 C39 C38 -0.1(19) . . . . ?
C40 C35 C39 C38 174.7(17) . . . . ?
Ir3 C35 C39 C38 -63.6(13) . . . . ?
C36 C35 C39 C44 -170.9(15) . . . . ?
C40 C35 C39 C44 4(3) . . . . ?
Ir3 C35 C39 C44 125.7(15) . . . . ?
C36 C35 C39 Ir3 63.4(10) . . . . ?
C40 C35 C39 Ir3 -121.7(18) . . . . ?
C49 C45 C46 C47 1(2) . . . . ?
C54 C45 C46 C47 -178.5(19) . . . . ?
Ir4 C45 C46 C47 60.9(12) . . . . ?
C49 C45 C46 C53 178(2) . . . . ?
C54 C45 C46 C53 -1(3) . . . . ?
Ir4 C45 C46 C53 -122(2) . . . . ?
C49 C45 C46 Ir4 -59.5(15) . . . . ?
C54 C45 C46 Ir4 121(2) . . . . ?
C45 C46 C47 C48 -2(2) . . . . ?
C53 C46 C47 C48 -179(2) . . . . ?
Ir4 C46 C47 C48 64.2(13) . . . . ?
C45 C46 C47 C52 169.6(17) . . . . ?
C53 C46 C47 C52 -7(3) . . . . ?
Ir4 C46 C47 C52 -124.2(19) . . . . ?
C45 C46 C47 Ir4 -66.2(13) . . . . ?
C53 C46 C47 Ir4 117(2) . . . . ?
C46 C47 C48 C49 2(2) . . . . ?
C52 C47 C48 C49 -169.0(19) . . . . ?
Ir4 C47 C48 C49 68.9(16) . . . . ?
C46 C47 C48 C51 171.9(16) . . . . ?
C52 C47 C48 C51 1(3) . . . . ?
Ir4 C47 C48 C51 -121.3(18) . . . . ?
C46 C47 C48 Ir4 -66.8(13) . . . . ?
C52 C47 C48 Ir4 122(2) . . . . ?
C46 C45 C49 C48 0(2) . . . . ?
C54 C45 C49 C48 179.7(19) . . . . ?
Ir4 C45 C49 C48 -57.1(14) . . . . ?
C46 C45 C49 C50 -168(2) . . . . ?
C54 C45 C49 C50 12(4) . . . . ?
Ir4 C45 C49 C50 135(2) . . . . ?
C46 C45 C49 Ir4 56.9(13) . . . . ?
C54 C45 C49 Ir4 -123.2(19) . . . . ?
C47 C48 C49 C45 -1(3) . . . . ?
C51 C48 C49 C45 -169(2) . . . . ?
Ir4 C48 C49 C45 63.3(15) . . . . ?
C47 C48 C49 C50 167.7(18) . . . . ?
C51 C48 C49 C50 0(4) . . . . ?
Ir4 C48 C49 C50 -128(2) . . . . ?
C47 C48 C49 Ir4 -64.5(15) . . . . ?
C51 C48 C49 Ir4 128(3) . . . . ?
C60 C55 C56 C57 0.1(19) . . . . ?
Ir4 C55 C56 C57 -177.1(10) . . . . ?
C55 C56 C57 C58 0(2) . . . . ?
C55 C56 C57 Ir3 179.3(10) . . . . ?
C56 C57 C58 C59 1(2) . . . . ?
Ir3 C57 C58 C59 -178.4(9) . . . . ?
C56 C57 C58 N7 174.6(11) . . . . ?
Ir3 C57 C58 N7 -4.6(15) . . . . ?
C57 C58 C59 C60 -2.0(19) . . . . ?
N7 C58 C59 C60 -174.8(12) . . . . ?
C56 C55 C60 C59 -1(2) . . . . ?
Ir4 C55 C60 C59 176.1(10) . . . . ?
C56 C55 C60 N10 174.4(11) . . . . ?
Ir4 C55 C60 N10 -8.1(15) . . . . ?
C58 C59 C60 C55 2(2) . . . . ?
C58 C59 C60 N10 -173.0(12) . . . . ?
C73 C69 C70 C75 174.1(16) . . . . ?
C74 C69 C70 C75 -3(3) . . . . ?
Ir5 C69 C70 C75 -126.5(17) . . . . ?
C73 C69 C70 C71 3.8(19) . . . . ?
C74 C69 C70 C71 -173.2(15) . . . . ?
Ir5 C69 C70 C71 63.2(12) . . . . ?
C73 C69 C70 Ir5 -59.4(11) . . . . ?
C74 C69 C70 Ir5 123.6(17) . . . . ?
C69 C70 C71 C72 3.0(19) . . . . ?
C75 C70 C71 C72 -167.5(17) . . . . ?
Ir5 C70 C71 C72 64.8(13) . . . . ?
C69 C70 C71 C76 173.0(17) . . . . ?
C75 C70 C71 C76 2(3) . . . . ?
Ir5 C70 C71 C76 -125.1(17) . . . . ?
C69 C70 C71 Ir5 -61.9(12) . . . . ?
C75 C70 C71 Ir5 127.6(17) . . . . ?
C70 C71 C72 C73 -8(2) . . . . ?
C76 C71 C72 C73 -177.9(18) . . . . ?
Ir5 C71 C72 C73 52.9(12) . . . . ?
C70 C71 C72 C77 171.9(15) . . . . ?
C76 C71 C72 C77 2(3) . . . . ?
Ir5 C71 C72 C77 -126.7(16) . . . . ?
C70 C71 C72 Ir5 -61.4(11) . . . . ?
C76 C71 C72 Ir5 129(2) . . . . ?
C70 C69 C73 C72 -8.8(19) . . . . ?
C74 C69 C73 C72 168.4(15) . . . . ?
Ir5 C69 C73 C72 -70.9(11) . . . . ?
C70 C69 C73 C78 -171.5(16) . . . . ?
C74 C69 C73 C78 6(3) . . . . ?
Ir5 C69 C73 C78 126.4(18) . . . . ?
C70 C69 C73 Ir5 62.2(12) . . . . ?
C74 C69 C73 Ir5 -120.7(15) . . . . ?
C71 C72 C73 C69 10.7(19) . . . . ?
C77 C72 C73 C69 -169.7(16) . . . . ?
Ir5 C72 C73 C69 67.2(11) . . . . ?
C71 C72 C73 C78 174.2(16) . . . . ?
C77 C72 C73 C78 -6(3) . . . . ?
Ir5 C72 C73 C78 -129.3(18) . . . . ?
C71 C72 C73 Ir5 -56.5(13) . . . . ?
C77 C72 C73 Ir5 123.1(17) . . . . ?
C83 C79 C80 C81 -1(2) . . . . ?
C87 C79 C80 C81 -173.8(16) . . . . ?
Ir6 C79 C80 C81 64.4(12) . . . . ?
C83 C79 C80 C88 170.7(17) . . . . ?
C87 C79 C80 C88 -2(3) . . . . ?
Ir6 C79 C80 C88 -123.8(19) . . . . ?
C83 C79 C80 Ir6 -65.5(14) . . . . ?
C87 C79 C80 Ir6 121.8(17) . . . . ?
C79 C80 C81 C86 -178.2(19) . . . . ?
C88 C80 C81 C86 9(3) . . . . ?
Ir6 C80 C81 C86 -118(2) . . . . ?
C79 C80 C81 C82 0.6(19) . . . . ?
C88 C80 C81 C82 -171.8(16) . . . . ?
Ir6 C80 C81 C82 60.6(13) . . . . ?
C79 C80 C81 Ir6 -60.0(11) . . . . ?
C88 C80 C81 Ir6 127.6(17) . . . . ?
C80 C81 C82 C83 0(2) . . . . ?
C86 C81 C82 C83 178.8(19) . . . . ?
Ir6 C81 C82 C83 60.3(13) . . . . ?
C80 C81 C82 C85 171.0(17) . . . . ?
C86 C81 C82 C85 -10(3) . . . . ?
Ir6 C81 C82 C85 -128.8(19) . . . . ?
C80 C81 C82 Ir6 -60.2(12) . . . . ?
C86 C81 C82 Ir6 118(2) . . . . ?
C80 C79 C83 C82 1(2) . . . . ?
C87 C79 C83 C82 173.9(16) . . . . ?
Ir6 C79 C83 C82 -64.4(13) . . . . ?
C80 C79 C83 C84 -172.1(19) . . . . ?
C87 C79 C83 C84 1(3) . . . . ?
Ir6 C79 C83 C84 122(2) . . . . ?
C80 C79 C83 Ir6 65.6(13) . . . . ?
C87 C79 C83 Ir6 -121.7(17) . . . . ?
C81 C82 C83 C79 -1(2) . . . . ?
C85 C82 C83 C79 -170(2) . . . . ?
Ir6 C82 C83 C79 61.1(12) . . . . ?
C81 C82 C83 C84 172.8(19) . . . . ?
C85 C82 C83 C84 4(4) . . . . ?
Ir6 C82 C83 C84 -125(2) . . . . ?
C81 C82 C83 Ir6 -61.9(13) . . . . ?
C85 C82 C83 Ir6 129(2) . . . . ?
C94 C89 C90 C91 -2(2) . . . . ?
C94 C89 C90 Ir6 178.5(10) . . . . ?
C89 C90 C91 C92 6(2) . . . . ?
Ir6 C90 C91 C92 -175.1(10) . . . . ?
C89 C90 C91 N16 -174.5(11) . . . . ?
Ir6 C90 C91 N16 4.8(15) . . . . ?
C90 C91 C92 C93 -3.2(19) . . . . ?
N16 C91 C92 C93 176.8(11) . . . . ?
C91 C92 C93 C94 -2.8(19) . . . . ?
C91 C92 C93 N14 178.3(10) . . . . ?
C92 C93 C94 C89 5(2) . . . . ?
N14 C93 C94 C89 -175.6(11) . . . . ?
C92 C93 C94 Ir5 -175.9(10) . . . . ?
N14 C93 C94 Ir5 3.1(14) . . . . ?
C90 C89 C94 C93 -3(2) . . . . ?
C90 C89 C94 Ir5 178.9(11) . . . . ?
C107 C103 C104 C105 -1(3) . . . . ?
C109 C103 C104 C105 177(2) . . . . ?
Ir7 C103 C104 C105 -64.9(16) . . . . ?
C107 C103 C104 C108 -177.3(17) . . . . ?
C109 C103 C104 C108 0(3) . . . . ?
Ir7 C103 C104 C108 118.8(17) . . . . ?
C107 C103 C104 Ir7 63.9(15) . . . . ?
C109 C103 C104 Ir7 -118(2) . . . . ?
C103 C104 C105 C106 0(3) . . . . ?
C108 C104 C105 C106 176(2) . . . . ?
Ir7 C104 C105 C106 -64.9(16) . . . . ?
C103 C104 C105 C112 -171(2) . . . . ?
C108 C104 C105 C112 5(4) . . . . ?
Ir7 C104 C105 C112 124(2) . . . . ?
C103 C104 C105 Ir7 65.4(15) . . . . ?
C108 C104 C105 Ir7 -119(2) . . . . ?
C104 C105 C106 C107 0(3) . . . . ?
C112 C105 C106 C107 172(2) . . . . ?
Ir7 C105 C106 C107 -62.5(19) . . . . ?
C104 C105 C106 C111 -178(2) . . . . ?
C112 C105 C106 C111 -6(4) . . . . ?
Ir7 C105 C106 C111 119(2) . . . . ?
C104 C105 C106 Ir7 62.8(14) . . . . ?
C112 C105 C106 Ir7 -126(2) . . . . ?
C104 C103 C107 C106 1(2) . . . . ?
C109 C103 C107 C106 -177(2) . . . . ?
Ir7 C103 C107 C106 61.6(16) . . . . ?
C104 C103 C107 C110 169(2) . . . . ?
C109 C103 C107 C110 -9(4) . . . . ?
Ir7 C103 C107 C110 -130(3) . . . . ?
C104 C103 C107 Ir7 -60.5(14) . . . . ?
C109 C103 C107 Ir7 122(2) . . . . ?
C105 C106 C107 C103 -1(3) . . . . ?
C111 C106 C107 C103 177(2) . . . . ?
Ir7 C106 C107 C103 -61.9(15) . . . . ?
C105 C106 C107 C110 -170(2) . . . . ?
C111 C106 C107 C110 8(4) . . . . ?
Ir7 C106 C107 C110 129(2) . . . . ?
C105 C106 C107 Ir7 61.1(18) . . . . ?
C111 C106 C107 Ir7 -121(3) . . . . ?
C117 C113 C114 C115 -3(2) . . . . ?
C122 C113 C114 C115 -175.5(16) . . . . ?
Ir8 C113 C114 C115 61.0(13) . . . . ?
C117 C113 C114 C121 170.6(17) . . . . ?
C122 C113 C114 C121 -1(3) . . . . ?
Ir8 C113 C114 C121 -124.9(19) . . . . ?
C117 C113 C114 Ir8 -64.5(11) . . . . ?
C122 C113 C114 Ir8 123.5(18) . . . . ?
C113 C114 C115 C116 2(2) . . . . ?
C121 C114 C115 C116 -172.2(16) . . . . ?
Ir8 C114 C115 C116 59.6(11) . . . . ?
C113 C114 C115 C120 178.9(17) . . . . ?
C121 C114 C115 C120 4(3) . . . . ?
Ir8 C114 C115 C120 -123.9(19) . . . . ?
C113 C114 C115 Ir8 -57.2(12) . . . . ?
C121 C114 C115 Ir8 128.2(17) . . . . ?
C114 C115 C116 C117 -0.5(19) . . . . ?
C120 C115 C116 C117 -177.0(17) . . . . ?
Ir8 C115 C116 C117 60.8(11) . . . . ?
C114 C115 C116 C119 172.5(16) . . . . ?
C120 C115 C116 C119 -4(3) . . . . ?
Ir8 C115 C116 C119 -126.2(17) . . . . ?
C114 C115 C116 Ir8 -61.3(12) . . . . ?
C120 C115 C116 Ir8 122.2(18) . . . . ?
C114 C113 C117 C116 3.1(19) . . . . ?
C122 C113 C117 C116 174.9(16) . . . . ?
Ir8 C113 C117 C116 -63.8(12) . . . . ?
C114 C113 C117 C118 -172.7(15) . . . . ?
C122 C113 C117 C118 -1(3) . . . . ?
Ir8 C113 C117 C118 120.4(16) . . . . ?
C114 C113 C117 Ir8 66.8(11) . . . . ?
C122 C113 C117 Ir8 -121.3(18) . . . . ?
C119 C116 C117 C113 -173.9(17) . . . . ?
C115 C116 C117 C113 -1.6(19) . . . . ?
Ir8 C116 C117 C113 62.0(12) . . . . ?
C119 C116 C117 C118 2(3) . . . . ?
C115 C116 C117 C118 174.3(14) . . . . ?
Ir8 C116 C117 C118 -122.1(15) . . . . ?
C119 C116 C117 Ir8 124.1(19) . . . . ?
C115 C116 C117 Ir8 -63.6(11) . . . . ?
C128 C123 C124 C125 2.1(19) . . . . ?
C128 C123 C124 N19 -176.6(11) . . . . ?
C123 C124 C125 C126 -1(2) . . . . ?
N19 C124 C125 C126 177.8(11) . . . . ?
C123 C124 C125 Ir8 175.4(10) . . . . ?
N19 C124 C125 Ir8 -5.8(15) . . . . ?
C124 C125 C126 C127 -3(2) . . . . ?
Ir8 C125 C126 C127 -178.9(11) . . . . ?
C125 C126 C127 C128 5(2) . . . . ?
C125 C126 C127 Ir7 -174.9(11) . . . . ?
C126 C127 C128 C123 -4(2) . . . . ?
Ir7 C127 C128 C123 175.9(10) . . . . ?
C126 C127 C128 N22 173.3(12) . . . . ?
Ir7 C127 C128 N22 -6.4(15) . . . . ?
C124 C123 C128 C127 0.8(19) . . . . ?
C124 C123 C128 N22 -176.7(11) . . . . ?
N3 C32 N1 C31 -2.0(19) . . . . ?
N3 C32 N1 C33 173.9(13) . . . . ?
N2 C31 N1 C32 4.3(17) . . . . ?
Ir1 C31 N1 C32 -174.6(14) . . . . ?
N2 C31 N1 C33 -171.5(13) . . . . ?
Ir1 C31 N1 C33 10(3) . . . . ?
C34 C33 N1 C32 -110.5(18) . . . . ?
C34 C33 N1 C31 65(2) . . . . ?
N1 C31 N2 N3 -5.4(16) . . . . ?
Ir1 C31 N2 N3 173.8(9) . . . . ?
N1 C31 N2 C25 174.7(11) . . . . ?
Ir1 C31 N2 C25 -6.0(16) . . . . ?
C24 C25 N2 C31 1.8(18) . . . . ?
C26 C25 N2 C31 -176.9(13) . . . . ?
C24 C25 N2 N3 -178.0(13) . . . . ?
C26 C25 N2 N3 3(2) . . . . ?
N1 C32 N3 N2 -1.3(16) . . . . ?
C31 N2 N3 C32 4.3(16) . . . . ?
C25 N2 N3 C32 -175.9(13) . . . . ?
N6 C27 N4 N5 -1.9(16) . . . . ?
Ir2 C27 N4 N5 175.5(9) . . . . ?
N6 C27 N4 C21 174.7(11) . . . . ?
Ir2 C27 N4 C21 -7.8(16) . . . . ?
C22 C21 N4 C27 0.6(17) . . . . ?
C26 C21 N4 C27 -172.4(12) . . . . ?
C22 C21 N4 N5 176.8(12) . . . . ?
C26 C21 N4 N5 4(2) . . . . ?
N6 C28 N5 N4 0.3(17) . . . . ?
C27 N4 N5 C28 1.1(16) . . . . ?
C21 N4 N5 C28 -175.1(13) . . . . ?
N4 C27 N6 C28 1.9(16) . . . . ?
Ir2 C27 N6 C28 -174.6(14) . . . . ?
N4 C27 N6 C29 -170.0(13) . . . . ?
Ir2 C27 N6 C29 14(3) . . . . ?
N5 C28 N6 C27 -1.5(19) . . . . ?
N5 C28 N6 C29 170.3(14) . . . . ?
C30 C29 N6 C27 68(2) . . . . ?
C30 C29 N6 C28 -102.4(19) . . . . ?
N9 C65 N7 N8 1.2(16) . . . . ?
Ir3 C65 N7 N8 -176.0(9) . . . . ?
N9 C65 N7 C58 -174.9(11) . . . . ?
Ir3 C65 N7 C58 8.0(16) . . . . ?
C57 C58 N7 C65 -2.0(17) . . . . ?
C59 C58 N7 C65 171.7(12) . . . . ?
C57 C58 N7 N8 -177.7(12) . . . . ?
C59 C58 N7 N8 -4(2) . . . . ?
N9 C66 N8 N7 -3.1(16) . . . . ?
C65 N7 N8 C66 1.1(15) . . . . ?
C58 N7 N8 C66 176.8(12) . . . . ?
N7 C65 N9 C66 -2.9(16) . . . . ?
Ir3 C65 N9 C66 173.4(12) . . . . ?
N7 C65 N9 C67 170.9(14) . . . . ?
Ir3 C65 N9 C67 -13(3) . . . . ?
N8 C66 N9 C65 4.0(18) . . . . ?
N8 C66 N9 C67 -170.1(13) . . . . ?
C68 C67 N9 C65 -65(2) . . . . ?
C68 C67 N9 C66 107.8(18) . . . . ?
N12 C61 N10 C60 -175.2(11) . . . . ?
Ir4 C61 N10 C60 11.9(16) . . . . ?
N12 C61 N10 N11 -2.9(15) . . . . ?
Ir4 C61 N10 N11 -175.8(9) . . . . ?
C55 C60 N10 C61 -2.3(17) . . . . ?
C59 C60 N10 C61 173.6(13) . . . . ?
C55 C60 N10 N11 -173.4(12) . . . . ?
C59 C60 N10 N11 2(2) . . . . ?
N12 C62 N11 N10 -0.4(16) . . . . ?
C61 N10 N11 C62 2.1(15) . . . . ?
C60 N10 N11 C62 173.5(13) . . . . ?
N11 C62 N12 C61 -1.3(18) . . . . ?
N11 C62 N12 C63 -168.8(13) . . . . ?
N10 C61 N12 C62 2.5(16) . . . . ?
Ir4 C61 N12 C62 172.5(13) . . . . ?
N10 C61 N12 C63 169.3(14) . . . . ?
Ir4 C61 N12 C63 -21(2) . . . . ?
C64 C63 N12 C62 102.9(19) . . . . ?
C64 C63 N12 C61 -62(2) . . . . ?
N15 C96 N13 C95 1(2) . . . . ?
N15 C96 N13 C97 172.0(15) . . . . ?
N14 C95 N13 C96 -2.3(16) . . . . ?
Ir5 C95 N13 C96 179.3(14) . . . . ?
N14 C95 N13 C97 -173.5(13) . . . . ?
Ir5 C95 N13 C97 8(2) . . . . ?
C98 C97 N13 C96 -90(2) . . . . ?
C98 C97 N13 C95 79(2) . . . . ?
N13 C95 N14 N15 2.6(15) . . . . ?
Ir5 C95 N14 N15 -178.5(9) . . . . ?
N13 C95 N14 C93 172.9(10) . . . . ?
Ir5 C95 N14 C93 -8.2(15) . . . . ?
C92 C93 N14 N15 -9.1(19) . . . . ?
C94 C93 N14 N15 171.9(12) . . . . ?
C92 C93 N14 C95 -177.9(11) . . . . ?
C94 C93 N14 C95 3.0(15) . . . . ?
N13 C96 N15 N14 0.2(18) . . . . ?
C95 N14 N15 C96 -1.8(15) . . . . ?
C93 N14 N15 C96 -170.5(13) . . . . ?
N18 C99 N16 N17 -0.2(16) . . . . ?
Ir6 C99 N16 N17 -179.2(9) . . . . ?
N18 C99 N16 C91 171.4(11) . . . . ?
Ir6 C99 N16 C91 -7.6(16) . . . . ?
C90 C91 N16 C99 1.7(16) . . . . ?
C92 C91 N16 C99 -178.4(12) . . . . ?
C90 C91 N16 N17 172.1(12) . . . . ?
C92 C91 N16 N17 -7.9(19) . . . . ?
N18 C100 N17 N16 1.4(16) . . . . ?
C99 N16 N17 C100 -0.7(16) . . . . ?
C91 N16 N17 C100 -171.2(12) . . . . ?
N16 C99 N18 C100 1.0(16) . . . . ?
Ir6 C99 N18 C100 179.7(13) . . . . ?
N16 C99 N18 C101 -173.6(13) . . . . ?
Ir6 C99 N18 C101 5(3) . . . . ?
N17 C100 N18 C99 -1.6(18) . . . . ?
N17 C100 N18 C101 173.1(14) . . . . ?
C102 C101 N18 C99 81(2) . . . . ?
C102 C101 N18 C100 -93(2) . . . . ?
N21 C133 N19 N20 -1.4(16) . . . . ?
Ir8 C133 N19 N20 178.9(9) . . . . ?
N21 C133 N19 C124 -172.9(11) . . . . ?
Ir8 C133 N19 C124 7.4(16) . . . . ?
C123 C124 N19 C133 177.9(12) . . . . ?
C125 C124 N19 C133 -1.0(17) . . . . ?
C123 C124 N19 N20 8(2) . . . . ?
C125 C124 N19 N20 -170.9(13) . . . . ?
N21 C134 N20 N19 -2.3(17) . . . . ?
C133 N19 N20 C134 2.3(16) . . . . ?
C124 N19 N20 C134 172.7(13) . . . . ?
N20 C134 N21 C133 1.6(19) . . . . ?
N20 C134 N21 C135 -172.5(15) . . . . ?
N19 C133 N21 C134 0.0(16) . . . . ?
Ir8 C133 N21 C134 179.5(14) . . . . ?
N19 C133 N21 C135 174.3(13) . . . . ?
Ir8 C133 N21 C135 -6(3) . . . . ?
C136 C135 N21 C134 97(2) . . . . ?
C136 C135 N21 C133 -76(2) . . . . ?
N24 C129 N22 N23 3.0(15) . . . . ?
Ir7 C129 N22 N23 -179.2(8) . . . . ?
N24 C129 N22 C128 -172.4(11) . . . . ?
Ir7 C129 N22 C128 5.4(15) . . . . ?
C127 C128 N22 C129 0.8(17) . . . . ?
C123 C128 N22 C129 178.5(12) . . . . ?
C127 C128 N22 N23 -173.8(12) . . . . ?
C123 C128 N22 N23 4(2) . . . . ?
N24 C130 N23 N22 2(2) . . . . ?
C129 N22 N23 C130 -3.4(16) . . . . ?
C128 N22 N23 C130 171.4(13) . . . . ?
N23 C130 N24 C129 -1(2) . . . . ?
N23 C130 N24 C131 -171.3(15) . . . . ?
N22 C129 N24 C130 -1.4(17) . . . . ?
Ir7 C129 N24 C130 -178.1(14) . . . . ?
N22 C129 N24 C131 169.4(14) . . . . ?
Ir7 C129 N24 C131 -7(3) . . . . ?
C132 C131 N24 C130 86(2) . . . . ?
C132 C131 N24 C129 -83(2) . . . . ?

_refine_diff_density_max         1.243
_refine_diff_density_min         -1.510
_refine_diff_density_rms         0.191



# start Validation Reply Form
_vrf_PLAT220_shelx               
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.4 Ratio 
RESPONSE: The alert is due to disorder in the crystal lattice especially 
in the pentamethyl cyclopentadienyl moieties. The disorder could not be 
modelled satisfactorily due to four number of molecules in the asymmetric
unit.
;
_vrf_PLAT342_shelx               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02661 Ang.  
RESPONSE: Due to disorder in the crystal lattice especially 
in the pentamethyl cyclopentadienyl moieties, the accuracies in C-C bonds
are low.
;
# end Validation Reply Form

