# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

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

data_3Br
_database_code_depnum_ccdc_archive 'CCDC 1844240'
_audit_update_record             
;
2018-05-20 deposited with the CCDC.
2018-06-26 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            'C30 H35 Br3 Cl8 F Ir N4'
_chemical_formula_weight         1186.15

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'
Cl Cl 0.1484 0.1585 '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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.636(3)
_cell_length_b                   13.9904(17)
_cell_length_c                   15.5229(19)
_cell_angle_alpha                114.736(2)
_cell_angle_beta                 100.776(2)
_cell_angle_gamma                92.828(2)
_cell_volume                     2039.7(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    6483
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      26.73

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_F_000             1140
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    6.768
_shelx_estimated_absorpt_T_min   0.168
_shelx_estimated_absorpt_T_max   0.305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.132
_exptl_absorpt_correction_T_max  0.261
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(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            13874
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.484
_diffrn_reflns_theta_max         26.791
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             8558
_reflns_number_gt                7184
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.1307P)²+2.3445P] 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         8558
_refine_ls_number_parameters     429
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1902
_refine_ls_wR_factor_gt          0.1570
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.23414(3) 0.26207(2) 0.27729(2) 0.02323(13) Uani 1 1 d . . . . .
Br1 Br 0.25626(9) 0.38759(7) 0.45594(6) 0.0356(2) Uani 1 1 d . . . . .
Br2 Br 0.18583(14) 0.85953(11) 0.60825(10) 0.0658(4) Uani 1 1 d . . . . .
Br3 Br 0.11467(9) 0.85041(7) 0.04355(7) 0.0375(2) Uani 1 1 d . . . . .
Cl1 Cl -0.2451(2) 0.4303(2) 0.2220(2) 0.0511(6) Uani 1 1 d . . . . .
Cl2 Cl -0.3138(2) 0.1578(2) 0.13716(18) 0.0455(6) Uani 1 1 d . . . . .
Cl3 Cl 0.1633(4) -0.0623(2) 0.4100(2) 0.0652(8) Uani 1 1 d . . . . .
Cl4 Cl -0.1031(3) -0.09964(19) 0.2222(2) 0.0474(6) Uani 1 1 d . . . . .
F1 F 0.5451(7) 0.2309(8) 0.5839(6) 0.087(3) Uani 1 1 d . . . . .
N1 N -0.0097(7) 0.3700(6) 0.2574(5) 0.0296(15) Uani 1 1 d . . . . .
N2 N -0.0519(7) 0.2011(5) 0.2033(5) 0.0255(14) Uani 1 1 d . . . . .
N3 N 0.0492(7) 0.0750(6) 0.2458(5) 0.0295(15) Uani 1 1 d . . . . .
N4 N 0.2131(8) 0.0984(6) 0.3616(5) 0.0354(17) Uani 1 1 d . . . . .
C1 C 0.0447(7) 0.2829(7) 0.2443(6) 0.0268(16) Uani 1 1 d . . . . .
C2 C -0.1427(10) 0.3411(7) 0.2229(6) 0.0344(19) Uani 1 1 d . . . . .
C3 C -0.1689(8) 0.2357(7) 0.1889(6) 0.0302(17) Uani 1 1 d . . . . .
C4 C -0.0319(8) 0.0894(6) 0.1678(6) 0.0286(17) Uani 1 1 d . . . . .
H4A H -0.1162 0.0432 0.1455 0.034 Uiso 1 1 calc R U . . .
H4B H 0.0099 0.0695 0.1120 0.034 Uiso 1 1 calc R U . . .
C5 C 0.1648(8) 0.1388(6) 0.2991(6) 0.0259(16) Uani 1 1 d . . . . .
C6 C 0.1320(11) 0.0104(7) 0.3454(7) 0.040(2) Uani 1 1 d . . . . .
C7 C 0.0293(9) -0.0041(7) 0.2732(7) 0.0338(19) Uani 1 1 d . . . . .
C8 C 0.3389(10) 0.1425(9) 0.4353(7) 0.043(2) Uani 1 1 d . . . . .
H8A H 0.3922 0.0847 0.4277 0.051 Uiso 1 1 calc R U . . .
H8B H 0.3862 0.1967 0.4232 0.051 Uiso 1 1 calc R U . . .
C9 C 0.3203(11) 0.1917(8) 0.5372(7) 0.044(2) Uani 1 1 d . . . . .
C10 C 0.4291(12) 0.2400(11) 0.6134(9) 0.057(3) Uani 1 1 d . . . . .
C11 C 0.4319(14) 0.2930(12) 0.7063(9) 0.066(4) Uani 1 1 d . . . . .
H11 H 0.5113 0.3246 0.7532 0.079 Uiso 1 1 calc R U . . .
C12 C 0.3118(16) 0.3011(11) 0.7340(9) 0.069(4) Uani 1 1 d . . . . .
H12 H 0.3094 0.3361 0.8008 0.083 Uiso 1 1 calc R U . . .
C13 C 0.2022(13) 0.2592(10) 0.6656(8) 0.053(3) Uani 1 1 d . . . . .
H13 H 0.1211 0.2658 0.6833 0.064 Uiso 1 1 calc R U . . .
C14 C 0.2071(12) 0.2047(9) 0.5661(8) 0.051(3) Uani 1 1 d . . . . .
H14 H 0.1283 0.1763 0.5180 0.061 Uiso 1 1 calc R U . . .
C15 C 0.0556(9) 0.4788(7) 0.3018(6) 0.0329(18) Uani 1 1 d . . . . .
H15A H 0.0259 0.5125 0.2583 0.039 Uiso 1 1 calc R U . . .
H15B H 0.1497 0.4774 0.3074 0.039 Uiso 1 1 calc R U . . .
C16 C 0.0328(8) 0.5466(7) 0.4020(7) 0.0338(19) Uani 1 1 d . . . . .
H16A H 0.0555 0.5106 0.4446 0.041 Uiso 1 1 calc R U . . .
H16B H -0.0599 0.5546 0.3962 0.041 Uiso 1 1 calc R U . . .
C17 C 0.1136(11) 0.6561(8) 0.4480(7) 0.042(2) Uani 1 1 d . . . . .
H17A H 0.2060 0.6490 0.4493 0.051 Uiso 1 1 calc R U . . .
H17B H 0.0853 0.6958 0.4097 0.051 Uiso 1 1 calc R U . . .
C18 C 0.0953(10) 0.7149(8) 0.5510(7) 0.038(2) Uani 1 1 d . . . . .
H18A H 0.1301 0.6780 0.5905 0.045 Uiso 1 1 calc R U . . .
H18B H 0.0021 0.7164 0.5498 0.045 Uiso 1 1 calc R U . . .
C19 C 0.2940(8) 0.1939(7) 0.1407(6) 0.0303(18) Uani 1 1 d . . . . .
C20 C 0.2287(10) 0.1072(8) 0.0446(6) 0.039(2) Uani 1 1 d . . . . .
H20A H 0.1377 0.1160 0.0289 0.059 Uiso 1 1 calc R U . . .
H20B H 0.2342 0.0385 0.0468 0.059 Uiso 1 1 calc R U . . .
H20C H 0.2711 0.1096 -0.0054 0.059 Uiso 1 1 calc R U . . .
C21 C 0.2980(8) 0.3070(7) 0.1686(6) 0.0269(16) Uani 1 1 d . . . . .
C22 C 0.3884(8) 0.3644(7) 0.2596(6) 0.0293(17) Uani 1 1 d . . . . .
C23 C 0.4461(7) 0.2854(7) 0.2864(7) 0.0305(18) Uani 1 1 d . . . . .
C24 C 0.3931(8) 0.1842(6) 0.2148(7) 0.0295(18) Uani 1 1 d . . . . .
C25 C 0.2218(10) 0.3534(8) 0.1066(7) 0.038(2) Uani 1 1 d . . . . .
H25A H 0.1998 0.4221 0.1489 0.058 Uiso 1 1 calc R U . . .
H25B H 0.1422 0.3046 0.0664 0.058 Uiso 1 1 calc R U . . .
H25C H 0.2739 0.3634 0.0645 0.058 Uiso 1 1 calc R U . . .
C26 C 0.4277(9) 0.4827(8) 0.3139(8) 0.041(2) Uani 1 1 d . . . . .
H26A H 0.3708 0.5180 0.2830 0.062 Uiso 1 1 calc R U . . .
H26B H 0.5173 0.5006 0.3125 0.062 Uiso 1 1 calc R U . . .
H26C H 0.4206 0.5066 0.3816 0.062 Uiso 1 1 calc R U . . .
C27 C 0.5564(9) 0.3169(9) 0.3762(8) 0.043(2) Uani 1 1 d . . . . .
H27A H 0.5683 0.2553 0.3902 0.064 Uiso 1 1 calc R U . . .
H27B H 0.5354 0.3745 0.4322 0.064 Uiso 1 1 calc R U . . .
H27C H 0.6364 0.3409 0.3638 0.064 Uiso 1 1 calc R U . . .
C28 C 0.4265(9) 0.0765(7) 0.2060(8) 0.038(2) Uani 1 1 d . . . . .
H28A H 0.4930 0.0558 0.1683 0.057 Uiso 1 1 calc R U . . .
H28B H 0.3489 0.0233 0.1730 0.057 Uiso 1 1 calc R U . . .
H28C H 0.4592 0.0811 0.2712 0.057 Uiso 1 1 calc R U . . .
C29 C 0.0774(18) 0.6439(14) 0.1158(11) 0.085(5) Uani 1 1 d . . . . .
H29A H 0.0684 0.7091 0.1062 0.102 Uiso 1 1 calc R U . . .
H29B H 0.1097 0.5931 0.0607 0.102 Uiso 1 1 calc R U . . .
Cl5 Cl -0.0727(4) 0.5891(3) 0.1125(3) 0.0773(10) Uani 1 1 d . . . . .
Cl6 Cl 0.1927(4) 0.6765(3) 0.2241(3) 0.0790(10) Uani 1 1 d . . . . .
C30 C 0.4077(16) 0.7385(15) 0.0650(17) 0.099(6) Uani 1 1 d . U . . .
H30A H 0.3390 0.7497 0.0189 0.119 Uiso 1 1 calc R U . . .
H30B H 0.3860 0.7696 0.1297 0.119 Uiso 1 1 calc R U . . .
Cl7 Cl 0.4053(6) 0.6032(4) 0.0276(3) 0.1034(15) Uani 1 1 d . . . . .
Cl8 Cl 0.5497(5) 0.8058(5) 0.0731(5) 0.123(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
Ir1 C5 2.022(8) . ?
Ir1 C1 2.050(8) . ?
Ir1 C19 2.164(8) . ?
Ir1 C24 2.212(7) . ?
Ir1 C23 2.231(7) . ?
Ir1 C21 2.232(8) . ?
Ir1 C22 2.254(8) . ?
Ir1 Br1 2.5436(9) . ?
Br2 C18 1.948(10) . ?
Cl1 C2 1.700(9) . ?
Cl2 C3 1.687(8) . ?
Cl3 C6 1.707(9) . ?
Cl4 C7 1.705(9) . ?
F1 C10 1.388(15) . ?
N1 C1 1.330(11) . ?
N1 C2 1.389(12) . ?
N1 C15 1.453(11) . ?
N2 C1 1.342(11) . ?
N2 C3 1.370(11) . ?
N2 C4 1.465(10) . ?
N3 C7 1.363(12) . ?
N3 C5 1.374(11) . ?
N3 C4 1.442(11) . ?
N4 C5 1.351(11) . ?
N4 C6 1.370(12) . ?
N4 C8 1.495(12) . ?
C2 C3 1.335(12) . ?
C6 C7 1.349(14) . ?
C8 C9 1.494(15) . ?
C9 C14 1.355(17) . ?
C9 C10 1.392(16) . ?
C10 C11 1.311(19) . ?
C11 C12 1.42(2) . ?
C12 C13 1.334(19) . ?
C13 C14 1.421(16) . ?
C15 C16 1.518(12) . ?
C16 C17 1.523(14) . ?
C17 C18 1.516(13) . ?
C19 C21 1.452(12) . ?
C19 C24 1.464(12) . ?
C19 C20 1.481(12) . ?
C21 C22 1.426(12) . ?
C21 C25 1.511(12) . ?
C22 C23 1.458(12) . ?
C22 C26 1.502(12) . ?
C23 C24 1.389(12) . ?
C23 C27 1.529(12) . ?
C24 C28 1.521(12) . ?
C29 Cl5 1.719(17) . ?
C29 Cl6 1.751(17) . ?
C30 Cl8 1.695(18) . ?
C30 Cl7 1.730(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
C5 Ir1 C1 85.9(3) . . ?
C5 Ir1 C19 106.6(3) . . ?
C1 Ir1 C19 106.5(3) . . ?
C5 Ir1 C24 94.8(3) . . ?
C1 Ir1 C24 144.2(3) . . ?
C19 Ir1 C24 39.1(3) . . ?
C5 Ir1 C23 116.9(3) . . ?
C1 Ir1 C23 156.6(4) . . ?
C19 Ir1 C23 63.7(3) . . ?
C24 Ir1 C23 36.4(3) . . ?
C5 Ir1 C21 144.2(3) . . ?
C1 Ir1 C21 96.3(3) . . ?
C19 Ir1 C21 38.5(3) . . ?
C24 Ir1 C21 63.2(3) . . ?
C23 Ir1 C21 62.5(3) . . ?
C5 Ir1 C22 154.7(3) . . ?
C1 Ir1 C22 118.9(3) . . ?
C19 Ir1 C22 64.0(3) . . ?
C24 Ir1 C22 62.7(3) . . ?
C23 Ir1 C22 37.9(3) . . ?
C21 Ir1 C22 37.1(3) . . ?
C5 Ir1 Br1 90.6(2) . . ?
C1 Ir1 Br1 91.2(2) . . ?
C19 Ir1 Br1 155.8(2) . . ?
C24 Ir1 Br1 124.6(2) . . ?
C23 Ir1 Br1 93.6(2) . . ?
C21 Ir1 Br1 124.9(2) . . ?
C22 Ir1 Br1 93.2(2) . . ?
C1 N1 C2 108.7(7) . . ?
C1 N1 C15 126.9(7) . . ?
C2 N1 C15 124.3(7) . . ?
C1 N2 C3 110.8(7) . . ?
C1 N2 C4 123.8(7) . . ?
C3 N2 C4 125.0(7) . . ?
C7 N3 C5 110.6(7) . . ?
C7 N3 C4 126.8(7) . . ?
C5 N3 C4 122.5(7) . . ?
C5 N4 C6 110.1(8) . . ?
C5 N4 C8 124.2(8) . . ?
C6 N4 C8 125.6(8) . . ?
N1 C1 N2 106.5(7) . . ?
N1 C1 Ir1 131.4(6) . . ?
N2 C1 Ir1 122.0(6) . . ?
C3 C2 N1 108.2(8) . . ?
C3 C2 Cl1 129.2(8) . . ?
N1 C2 Cl1 122.6(7) . . ?
C2 C3 N2 105.8(7) . . ?
C2 C3 Cl2 128.5(7) . . ?
N2 C3 Cl2 125.7(7) . . ?
N3 C4 N2 108.9(6) . . ?
N4 C5 N3 104.8(7) . . ?
N4 C5 Ir1 132.1(7) . . ?
N3 C5 Ir1 123.2(6) . . ?
C7 C6 N4 107.9(8) . . ?
C7 C6 Cl3 129.0(8) . . ?
N4 C6 Cl3 123.1(8) . . ?
C6 C7 N3 106.6(8) . . ?
C6 C7 Cl4 129.4(8) . . ?
N3 C7 Cl4 124.0(7) . . ?
C9 C8 N4 112.1(9) . . ?
C14 C9 C10 113.7(10) . . ?
C14 C9 C8 127.7(10) . . ?
C10 C9 C8 118.3(11) . . ?
C11 C10 F1 118.7(11) . . ?
C11 C10 C9 127.3(13) . . ?
F1 C10 C9 114.0(11) . . ?
C10 C11 C12 117.3(12) . . ?
C13 C12 C11 119.6(12) . . ?
C12 C13 C14 119.7(13) . . ?
C9 C14 C13 122.4(11) . . ?
N1 C15 C16 114.1(8) . . ?
C15 C16 C17 111.2(8) . . ?
C18 C17 C16 108.0(9) . . ?
C17 C18 Br2 109.1(7) . . ?
C21 C19 C24 106.0(7) . . ?
C21 C19 C20 126.0(8) . . ?
C24 C19 C20 126.2(8) . . ?
C21 C19 Ir1 73.3(5) . . ?
C24 C19 Ir1 72.3(5) . . ?
C20 C19 Ir1 131.2(6) . . ?
C22 C21 C19 109.0(7) . . ?
C22 C21 C25 126.8(8) . . ?
C19 C21 C25 124.1(8) . . ?
C22 C21 Ir1 72.3(5) . . ?
C19 C21 Ir1 68.2(5) . . ?
C25 C21 Ir1 127.7(6) . . ?
C21 C22 C23 106.7(7) . . ?
C21 C22 C26 127.4(8) . . ?
C23 C22 C26 125.7(8) . . ?
C21 C22 Ir1 70.6(5) . . ?
C23 C22 Ir1 70.2(5) . . ?
C26 C22 Ir1 128.5(6) . . ?
C24 C23 C22 109.4(8) . . ?
C24 C23 C27 128.4(8) . . ?
C22 C23 C27 122.0(8) . . ?
C24 C23 Ir1 71.1(4) . . ?
C22 C23 Ir1 71.9(4) . . ?
C27 C23 Ir1 127.7(6) . . ?
C23 C24 C19 108.7(7) . . ?
C23 C24 C28 129.6(8) . . ?
C19 C24 C28 121.7(8) . . ?
C23 C24 Ir1 72.5(4) . . ?
C19 C24 Ir1 68.7(4) . . ?
C28 C24 Ir1 125.5(6) . . ?
Cl5 C29 Cl6 114.5(8) . . ?
Cl8 C30 Cl7 115.4(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 -0.5(9) . . . . ?
C15 N1 C1 N2 178.4(8) . . . . ?
C2 N1 C1 Ir1 -179.5(6) . . . . ?
C15 N1 C1 Ir1 -0.6(13) . . . . ?
C3 N2 C1 N1 0.7(9) . . . . ?
C4 N2 C1 N1 173.5(7) . . . . ?
C3 N2 C1 Ir1 179.8(6) . . . . ?
C4 N2 C1 Ir1 -7.4(11) . . . . ?
C1 N1 C2 C3 0.1(10) . . . . ?
C15 N1 C2 C3 -178.8(8) . . . . ?
C1 N1 C2 Cl1 -176.9(6) . . . . ?
C15 N1 C2 Cl1 4.2(12) . . . . ?
N1 C2 C3 N2 0.3(10) . . . . ?
Cl1 C2 C3 N2 177.1(7) . . . . ?
N1 C2 C3 Cl2 -179.0(7) . . . . ?
Cl1 C2 C3 Cl2 -2.3(14) . . . . ?
C1 N2 C3 C2 -0.7(10) . . . . ?
C4 N2 C3 C2 -173.3(8) . . . . ?
C1 N2 C3 Cl2 178.7(7) . . . . ?
C4 N2 C3 Cl2 6.1(12) . . . . ?
C7 N3 C4 N2 133.6(8) . . . . ?
C5 N3 C4 N2 -50.9(10) . . . . ?
C1 N2 C4 N3 54.9(10) . . . . ?
C3 N2 C4 N3 -133.4(8) . . . . ?
C6 N4 C5 N3 1.9(10) . . . . ?
C8 N4 C5 N3 -179.8(8) . . . . ?
C6 N4 C5 Ir1 -177.2(7) . . . . ?
C8 N4 C5 Ir1 1.2(13) . . . . ?
C7 N3 C5 N4 -1.7(9) . . . . ?
C4 N3 C5 N4 -177.8(7) . . . . ?
C7 N3 C5 Ir1 177.5(6) . . . . ?
C4 N3 C5 Ir1 1.3(10) . . . . ?
C5 N4 C6 C7 -1.4(11) . . . . ?
C8 N4 C6 C7 -179.7(9) . . . . ?
C5 N4 C6 Cl3 179.2(7) . . . . ?
C8 N4 C6 Cl3 0.8(14) . . . . ?
N4 C6 C7 N3 0.3(11) . . . . ?
Cl3 C6 C7 N3 179.7(8) . . . . ?
N4 C6 C7 Cl4 -179.6(7) . . . . ?
Cl3 C6 C7 Cl4 -0.1(15) . . . . ?
C5 N3 C7 C6 0.9(10) . . . . ?
C4 N3 C7 C6 176.8(8) . . . . ?
C5 N3 C7 Cl4 -179.3(6) . . . . ?
C4 N3 C7 Cl4 -3.3(12) . . . . ?
C5 N4 C8 C9 111.7(10) . . . . ?
C6 N4 C8 C9 -70.2(12) . . . . ?
N4 C8 C9 C14 -4.2(16) . . . . ?
N4 C8 C9 C10 -177.4(10) . . . . ?
C14 C9 C10 C11 1.1(19) . . . . ?
C8 C9 C10 C11 175.3(13) . . . . ?
C14 C9 C10 F1 -177.4(10) . . . . ?
C8 C9 C10 F1 -3.3(16) . . . . ?
F1 C10 C11 C12 179.8(12) . . . . ?
C9 C10 C11 C12 1(2) . . . . ?
C10 C11 C12 C13 -3(2) . . . . ?
C11 C12 C13 C14 2(2) . . . . ?
C10 C9 C14 C13 -2.3(16) . . . . ?
C8 C9 C14 C13 -175.8(11) . . . . ?
C12 C13 C14 C9 1.1(18) . . . . ?
C1 N1 C15 C16 -108.4(10) . . . . ?
C2 N1 C15 C16 70.3(11) . . . . ?
N1 C15 C16 C17 174.8(7) . . . . ?
C15 C16 C17 C18 -174.7(8) . . . . ?
C16 C17 C18 Br2 -175.3(6) . . . . ?
C24 C19 C21 C22 -4.3(9) . . . . ?
C20 C19 C21 C22 -169.7(8) . . . . ?
Ir1 C19 C21 C22 61.1(6) . . . . ?
C24 C19 C21 C25 173.1(8) . . . . ?
C20 C19 C21 C25 7.6(13) . . . . ?
Ir1 C19 C21 C25 -121.6(8) . . . . ?
C24 C19 C21 Ir1 -65.3(5) . . . . ?
C20 C19 C21 Ir1 129.2(9) . . . . ?
C19 C21 C22 C23 2.7(9) . . . . ?
C25 C21 C22 C23 -174.5(8) . . . . ?
Ir1 C21 C22 C23 61.3(6) . . . . ?
C19 C21 C22 C26 177.3(8) . . . . ?
C25 C21 C22 C26 0.0(14) . . . . ?
Ir1 C21 C22 C26 -124.2(9) . . . . ?
C19 C21 C22 Ir1 -58.5(5) . . . . ?
C25 C21 C22 Ir1 124.2(8) . . . . ?
C21 C22 C23 C24 -0.1(9) . . . . ?
C26 C22 C23 C24 -174.7(8) . . . . ?
Ir1 C22 C23 C24 61.5(6) . . . . ?
C21 C22 C23 C27 174.8(8) . . . . ?
C26 C22 C23 C27 0.1(13) . . . . ?
Ir1 C22 C23 C27 -123.6(8) . . . . ?
C21 C22 C23 Ir1 -61.6(5) . . . . ?
C26 C22 C23 Ir1 123.8(9) . . . . ?
C22 C23 C24 C19 -2.6(9) . . . . ?
C27 C23 C24 C19 -177.1(9) . . . . ?
Ir1 C23 C24 C19 59.4(6) . . . . ?
C22 C23 C24 C28 176.0(8) . . . . ?
C27 C23 C24 C28 1.6(15) . . . . ?
Ir1 C23 C24 C28 -122.0(9) . . . . ?
C22 C23 C24 Ir1 -62.0(6) . . . . ?
C27 C23 C24 Ir1 123.6(9) . . . . ?
C21 C19 C24 C23 4.2(9) . . . . ?
C20 C19 C24 C23 169.6(8) . . . . ?
Ir1 C19 C24 C23 -61.8(6) . . . . ?
C21 C19 C24 C28 -174.5(8) . . . . ?
C20 C19 C24 C28 -9.1(13) . . . . ?
Ir1 C19 C24 C28 119.4(8) . . . . ?
C21 C19 C24 Ir1 66.0(5) . . . . ?
C20 C19 C24 Ir1 -128.6(9) . . . . ?

_refine_diff_density_max         2.749
_refine_diff_density_min         -2.701
_refine_diff_density_rms         0.310

####################################################################### 
# 
# 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_4Br
_database_code_depnum_ccdc_archive 'CCDC 1844242'
_audit_update_record             
;
2018-06-22 deposited with the CCDC.
2018-06-26 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 H29 Br2.36 Cl4.64 F Ir N4'
_chemical_formula_weight         985.83

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'
Cl Cl 0.1484 0.1585 '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'
Ir Ir -1.4442 7.9887 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.6652(12)
_cell_length_b                   26.138(3)
_cell_length_c                   13.6356(16)
_cell_angle_alpha                90
_cell_angle_beta                 107.956(2)
_cell_angle_gamma                90
_cell_volume                     3276.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6103
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.14

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_F_000             1882
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    7.363
_shelx_estimated_absorpt_T_min   0.151
_shelx_estimated_absorpt_T_max   0.265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.175
_exptl_absorpt_correction_T_max  0.333
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23088
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.558
_diffrn_reflns_theta_max         27.327
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7366
_reflns_number_gt                5817
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 In asymmetric unit of this data, the end of side chain 
 was occupied by statistically disordered chlorine atoms 
 (occupation 0.64) and bromine atoms (occupation 0.36). 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0393P)²+14.5836P] 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         7366
_refine_ls_number_parameters     375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1131
_refine_ls_wR_factor_gt          0.1039
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.10656(3) 0.86207(2) 0.83564(2) 0.02436(9) Uani 1 1 d . . . . .
Br1 Br 0.00734(10) 0.78828(3) 0.71270(6) 0.0406(2) Uani 1 1 d . . . . .
Br2 Br -0.39669(16) 0.90632(6) 0.25928(11) 0.0489(4) Uani 0.36 1 d . . P A 1
C15 C 0.0056(9) 0.9041(3) 0.5742(6) 0.0384(19) Uani 0.36 1 d . . P A 1
H15A H 0.0825 0.8799 0.6121 0.046 Uiso 0.36 1 calc R U P A 1
H15B H 0.0532 0.9330 0.5505 0.046 Uiso 0.36 1 calc R U P A 1
C16 C -0.0945(10) 0.8777(3) 0.4833(6) 0.042(2) Uani 0.36 1 d . . P A 1
H16 H -0.1437 0.8480 0.4953 0.050 Uiso 0.36 1 calc R U P A 1
C17 C -0.1193(10) 0.8926(4) 0.3885(7) 0.048(2) Uani 0.36 1 d . . P A 1
H17 H -0.0659 0.9211 0.3764 0.058 Uiso 0.36 1 calc R U P A 1
C18 C -0.2268(13) 0.8677(4) 0.2963(7) 0.060(3) Uani 0.36 1 d . . P A 1
H18A H -0.2478 0.8323 0.3136 0.072 Uiso 0.36 1 calc R U P A 1
H18B H -0.1858 0.8661 0.2381 0.072 Uiso 0.36 1 calc R U P A 1
Cl2' Cl -0.39669(16) 0.90632(6) 0.25928(11) 0.0489(4) Uani 0.64 1 d . . P A 2
C15' C 0.0056(9) 0.9041(3) 0.5742(6) 0.0384(19) Uani 0.64 1 d . . P A 2
H15C H 0.0825 0.8799 0.6121 0.046 Uiso 0.64 1 calc R U P A 2
H15D H 0.0532 0.9330 0.5505 0.046 Uiso 0.64 1 calc R U P A 2
C16' C -0.0945(10) 0.8777(3) 0.4833(6) 0.042(2) Uani 0.64 1 d . . P A 2
H16' H -0.1437 0.8480 0.4953 0.050 Uiso 0.64 1 calc R U P A 2
C17' C -0.1193(10) 0.8926(4) 0.3885(7) 0.048(2) Uani 0.64 1 d . . P A 2
H17' H -0.0659 0.9211 0.3764 0.058 Uiso 0.64 1 calc R U P A 2
C18' C -0.2268(13) 0.8677(4) 0.2963(7) 0.060(3) Uani 0.64 1 d . . P A 2
H18C H -0.2478 0.8323 0.3136 0.072 Uiso 0.64 1 calc R U P A 2
H18D H -0.1858 0.8661 0.2381 0.072 Uiso 0.64 1 calc R U P A 2
Br3 Br 0.99484(9) 0.94506(3) 0.16093(6) 0.03849(19) Uani 1 1 d . . . . .
Cl1 Cl -0.2511(3) 0.98660(8) 0.50024(14) 0.0475(5) Uani 1 1 d . . . . .
Cl2 Cl -0.3778(2) 0.99894(8) 0.70880(15) 0.0395(5) Uani 1 1 d . . . . .
Cl3 Cl -0.3580(2) 0.89652(9) 1.00435(15) 0.0442(5) Uani 1 1 d . . . . .
Cl4 Cl -0.2316(3) 0.77466(9) 1.08099(17) 0.0569(6) Uani 1 1 d . . . . .
F1 F 0.0907(7) 0.6622(2) 1.0605(5) 0.0722(18) Uani 1 1 d . . . . .
N1 N -0.0717(6) 0.9233(2) 0.6440(4) 0.0270(13) Uani 1 1 d . . . . .
N2 N -0.1474(6) 0.9339(2) 0.7756(4) 0.0221(12) Uani 1 1 d . . . . .
N3 N -0.1416(6) 0.8825(2) 0.9180(4) 0.0258(13) Uani 1 1 d . . . . .
N4 N -0.0657(7) 0.8060(2) 0.9615(5) 0.0324(15) Uani 1 1 d . . . . .
C1 C -0.0464(8) 0.9093(2) 0.7441(5) 0.0248(14) Uani 1 1 d . . . . .
C2 C -0.1899(8) 0.9577(3) 0.6171(5) 0.0305(16) Uani 1 1 d . . . . .
C3 C -0.2375(8) 0.9635(3) 0.6982(5) 0.0260(15) Uani 1 1 d . . . . .
C4 C -0.1433(8) 0.9349(3) 0.8829(5) 0.0266(15) Uani 1 1 d . . . . .
H4A H -0.0552 0.9532 0.9249 0.032 Uiso 1 1 calc R U . . .
H4B H -0.2298 0.9530 0.8898 0.032 Uiso 1 1 calc R U . . .
C5 C -0.0416(8) 0.8480(3) 0.9091(5) 0.0256(15) Uani 1 1 d . . . . .
C6 C -0.1755(9) 0.8160(3) 1.0037(5) 0.0352(18) Uani 1 1 d . . . . .
C7 C -0.2234(8) 0.8630(3) 0.9776(5) 0.0325(17) Uani 1 1 d . . . . .
C8 C 0.0180(10) 0.7576(3) 0.9726(6) 0.041(2) Uani 1 1 d . . . . .
H8A H 0.0728 0.7524 1.0462 0.050 Uiso 1 1 calc R U . . .
H8B H 0.0894 0.7606 0.9342 0.050 Uiso 1 1 calc R U . . .
C9 C -0.0762(10) 0.7119(3) 0.9339(6) 0.0401(19) Uani 1 1 d . . . . .
C10 C -0.0350(10) 0.6648(3) 0.9805(7) 0.046(2) Uani 1 1 d . . . . .
C11 C -0.1116(12) 0.6211(3) 0.9513(9) 0.058(3) Uani 1 1 d . . . . .
H11 H -0.0785 0.5897 0.9854 0.070 Uiso 1 1 calc R U . . .
C12 C -0.2404(14) 0.6236(4) 0.8697(9) 0.067(3) Uani 1 1 d . . . . .
H12 H -0.2967 0.5935 0.8478 0.080 Uiso 1 1 calc R U . . .
C13 C -0.2868(12) 0.6695(5) 0.8204(7) 0.062(3) Uani 1 1 d . . . . .
H13 H -0.3736 0.6709 0.7638 0.075 Uiso 1 1 calc R U . . .
C14 C -0.2071(12) 0.7134(4) 0.8535(7) 0.054(2) Uani 1 1 d . . . . .
H14 H -0.2417 0.7451 0.8212 0.064 Uiso 1 1 calc R U . . .
C19 C 0.2736(8) 0.9086(3) 0.9414(6) 0.0304(17) Uani 1 1 d . . . . .
C20 C 0.2616(8) 0.9530(3) 1.0087(6) 0.0367(18) Uani 1 1 d . . . . .
H20A H 0.2071 0.9425 1.0551 0.055 Uiso 1 1 calc R U . . .
H20B H 0.2108 0.9814 0.9653 0.055 Uiso 1 1 calc R U . . .
H20C H 0.3593 0.9642 1.0494 0.055 Uiso 1 1 calc R U . . .
C21 C 0.2994(8) 0.8563(3) 0.9763(6) 0.0322(17) Uani 1 1 d . . . . .
C22 C 0.3277(8) 0.8277(3) 0.8981(6) 0.0367(18) Uani 1 1 d . . . . .
C23 C 0.3260(8) 0.8628(3) 0.8128(6) 0.0344(17) Uani 1 1 d . . . . .
C24 C 0.2948(8) 0.9119(3) 0.8418(6) 0.0293(16) Uani 1 1 d . . . . .
C25 C 0.3032(10) 0.8379(4) 1.0802(6) 0.049(2) Uani 1 1 d . . . . .
H25A H 0.2899 0.8007 1.0784 0.073 Uiso 1 1 calc R U . . .
H25B H 0.2250 0.8543 1.1005 0.073 Uiso 1 1 calc R U . . .
H25C H 0.3972 0.8466 1.1302 0.073 Uiso 1 1 calc R U . . .
C26 C 0.3674(11) 0.7722(3) 0.9004(9) 0.062(3) Uani 1 1 d . . . . .
H26A H 0.3410 0.7550 0.9559 0.093 Uiso 1 1 calc R U . . .
H26B H 0.4724 0.7689 0.9124 0.093 Uiso 1 1 calc R U . . .
H26C H 0.3149 0.7563 0.8342 0.093 Uiso 1 1 calc R U . . .
C27 C 0.3692(11) 0.8485(4) 0.7194(8) 0.061(3) Uani 1 1 d . . . . .
H27A H 0.3429 0.8763 0.6688 0.092 Uiso 1 1 calc R U . . .
H27B H 0.3183 0.8171 0.6889 0.092 Uiso 1 1 calc R U . . .
H27C H 0.4744 0.8428 0.7397 0.092 Uiso 1 1 calc R U . . .
C28 C 0.2943(9) 0.9607(3) 0.7849(6) 0.0380(18) Uani 1 1 d . . . . .
H28A H 0.3893 0.9773 0.8118 0.057 Uiso 1 1 calc R U . . .
H28B H 0.2186 0.9834 0.7941 0.057 Uiso 1 1 calc R U . . .
H28C H 0.2747 0.9533 0.7114 0.057 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C5 2.018(7) . ?
Ir1 C1 2.033(7) . ?
Ir1 C19 2.175(6) . ?
Ir1 C24 2.219(7) . ?
Ir1 C21 2.230(7) . ?
Ir1 C22 2.231(8) . ?
Ir1 C23 2.237(8) . ?
Ir1 Br1 2.5412(8) . ?
Br2 C18 1.861(11) . ?
C15 N1 1.468(10) . ?
C15 C16 1.486(12) . ?
C16 C17 1.299(11) . ?
C17 C18 1.509(14) . ?
Cl2' C18' 1.861(11) . ?
C15' N1 1.468(10) . ?
C15' C16' 1.486(12) . ?
C16' C17' 1.299(11) . ?
C17' C18' 1.509(14) . ?
Cl1 C2 1.696(7) . ?
Cl2 C3 1.685(7) . ?
Cl3 C7 1.699(9) . ?
Cl4 C6 1.711(8) . ?
F1 C10 1.362(11) . ?
N1 C1 1.360(8) . ?
N1 C2 1.410(9) . ?
N2 C1 1.344(9) . ?
N2 C3 1.380(8) . ?
N2 C4 1.452(8) . ?
N3 C5 1.355(10) . ?
N3 C7 1.394(9) . ?
N3 C4 1.448(9) . ?
N4 C5 1.368(9) . ?
N4 C6 1.379(11) . ?
N4 C8 1.485(10) . ?
C2 C3 1.332(10) . ?
C6 C7 1.321(11) . ?
C8 C9 1.496(11) . ?
C9 C10 1.386(12) . ?
C9 C14 1.396(13) . ?
C10 C11 1.352(12) . ?
C11 C12 1.392(16) . ?
C12 C13 1.382(16) . ?
C13 C14 1.377(13) . ?
C19 C24 1.438(11) . ?
C19 C21 1.443(9) . ?
C19 C20 1.506(10) . ?
C21 C22 1.396(11) . ?
C21 C25 1.486(11) . ?
C22 C23 1.477(12) . ?
C22 C26 1.500(11) . ?
C23 C24 1.404(10) . ?
C23 C27 1.504(12) . ?
C24 C28 1.490(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 Ir1 C1 85.6(3) . . ?
C5 Ir1 C19 105.5(3) . . ?
C1 Ir1 C19 108.5(3) . . ?
C5 Ir1 C24 141.9(3) . . ?
C1 Ir1 C24 95.7(3) . . ?
C19 Ir1 C24 38.2(3) . . ?
C5 Ir1 C21 95.4(3) . . ?
C1 Ir1 C21 145.7(3) . . ?
C19 Ir1 C21 38.2(2) . . ?
C24 Ir1 C21 63.2(3) . . ?
C5 Ir1 C22 118.7(3) . . ?
C1 Ir1 C22 155.4(3) . . ?
C19 Ir1 C22 62.9(3) . . ?
C24 Ir1 C22 62.9(3) . . ?
C21 Ir1 C22 36.5(3) . . ?
C5 Ir1 C23 156.8(3) . . ?
C1 Ir1 C23 116.8(3) . . ?
C19 Ir1 C23 63.0(3) . . ?
C24 Ir1 C23 36.7(3) . . ?
C21 Ir1 C23 62.8(3) . . ?
C22 Ir1 C23 38.6(3) . . ?
C5 Ir1 Br1 90.47(18) . . ?
C1 Ir1 Br1 90.06(18) . . ?
C19 Ir1 Br1 156.0(2) . . ?
C24 Ir1 Br1 127.52(19) . . ?
C21 Ir1 Br1 124.18(18) . . ?
C22 Ir1 Br1 93.9(2) . . ?
C23 Ir1 Br1 95.5(2) . . ?
N1 C15 C16 111.6(7) . . ?
C17 C16 C15 124.4(9) . . ?
C16 C17 C18 124.7(10) . . ?
C17 C18 Br2 108.4(6) . . ?
N1 C15' C16' 111.6(7) . . ?
C17' C16' C15' 124.4(9) . . ?
C16' C17' C18' 124.7(10) . . ?
C17' C18' Cl2' 108.4(6) . . ?
C1 N1 C2 108.2(6) . . ?
C1 N1 C15' 126.0(6) . . ?
C2 N1 C15' 125.6(6) . . ?
C1 N1 C15 126.0(6) . . ?
C2 N1 C15 125.6(6) . . ?
C1 N2 C3 111.9(6) . . ?
C1 N2 C4 122.3(6) . . ?
C3 N2 C4 125.1(6) . . ?
C5 N3 C7 110.9(6) . . ?
C5 N3 C4 122.4(6) . . ?
C7 N3 C4 126.1(6) . . ?
C5 N4 C6 110.0(6) . . ?
C5 N4 C8 124.2(7) . . ?
C6 N4 C8 125.8(7) . . ?
N2 C1 N1 105.6(6) . . ?
N2 C1 Ir1 123.8(5) . . ?
N1 C1 Ir1 130.6(5) . . ?
C3 C2 N1 108.4(6) . . ?
C3 C2 Cl1 128.3(6) . . ?
N1 C2 Cl1 123.3(6) . . ?
C2 C3 N2 105.9(6) . . ?
C2 C3 Cl2 128.8(6) . . ?
N2 C3 Cl2 125.3(5) . . ?
N3 C4 N2 108.0(5) . . ?
N3 C5 N4 104.3(6) . . ?
N3 C5 Ir1 123.9(5) . . ?
N4 C5 Ir1 131.8(6) . . ?
C7 C6 N4 108.4(6) . . ?
C7 C6 Cl4 127.0(7) . . ?
N4 C6 Cl4 124.6(6) . . ?
C6 C7 N3 106.4(7) . . ?
C6 C7 Cl3 130.5(6) . . ?
N3 C7 Cl3 123.0(6) . . ?
N4 C8 C9 113.1(7) . . ?
C10 C9 C14 116.6(8) . . ?
C10 C9 C8 119.3(8) . . ?
C14 C9 C8 124.0(8) . . ?
C11 C10 F1 117.9(9) . . ?
C11 C10 C9 124.1(9) . . ?
F1 C10 C9 118.0(8) . . ?
C10 C11 C12 118.1(10) . . ?
C13 C12 C11 120.3(9) . . ?
C14 C13 C12 120.0(10) . . ?
C13 C14 C9 120.9(10) . . ?
C24 C19 C21 108.0(6) . . ?
C24 C19 C20 126.1(7) . . ?
C21 C19 C20 124.5(7) . . ?
C24 C19 Ir1 72.6(4) . . ?
C21 C19 Ir1 73.0(4) . . ?
C20 C19 Ir1 130.9(5) . . ?
C22 C21 C19 108.1(7) . . ?
C22 C21 C25 126.9(7) . . ?
C19 C21 C25 124.9(7) . . ?
C22 C21 Ir1 71.8(4) . . ?
C19 C21 Ir1 68.8(4) . . ?
C25 C21 Ir1 127.6(6) . . ?
C21 C22 C23 108.2(7) . . ?
C21 C22 C26 127.8(8) . . ?
C23 C22 C26 123.9(8) . . ?
C21 C22 Ir1 71.7(4) . . ?
C23 C22 Ir1 70.9(4) . . ?
C26 C22 Ir1 127.4(6) . . ?
C24 C23 C22 107.3(7) . . ?
C24 C23 C27 127.2(8) . . ?
C22 C23 C27 125.1(8) . . ?
C24 C23 Ir1 70.9(4) . . ?
C22 C23 Ir1 70.5(4) . . ?
C27 C23 Ir1 129.6(6) . . ?
C23 C24 C19 108.4(7) . . ?
C23 C24 C28 127.0(7) . . ?
C19 C24 C28 124.4(7) . . ?
C23 C24 Ir1 72.3(4) . . ?
C19 C24 Ir1 69.2(4) . . ?
C28 C24 Ir1 127.7(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C15 C16 C17 118.0(9) . . . . ?
C15 C16 C17 C18 -176.6(8) . . . . ?
C16 C17 C18 Br2 99.5(10) . . . . ?
N1 C15' C16' C17' 118.0(9) . . . . ?
C15' C16' C17' C18' -176.6(8) . . . . ?
C16' C17' C18' Cl2' 99.5(10) . . . . ?
C16' C15' N1 C1 119.1(8) . . . . ?
C16' C15' N1 C2 -57.7(10) . . . . ?
C16 C15 N1 C1 119.1(8) . . . . ?
C16 C15 N1 C2 -57.7(10) . . . . ?
C3 N2 C1 N1 -0.1(7) . . . . ?
C4 N2 C1 N1 -170.5(6) . . . . ?
C3 N2 C1 Ir1 179.9(5) . . . . ?
C4 N2 C1 Ir1 9.5(9) . . . . ?
C2 N1 C1 N2 0.9(7) . . . . ?
C15' N1 C1 N2 -176.3(7) . . . . ?
C15 N1 C1 N2 -176.3(7) . . . . ?
C2 N1 C1 Ir1 -179.1(5) . . . . ?
C15' N1 C1 Ir1 3.7(11) . . . . ?
C15 N1 C1 Ir1 3.7(11) . . . . ?
C1 N1 C2 C3 -1.5(8) . . . . ?
C15' N1 C2 C3 175.8(7) . . . . ?
C15 N1 C2 C3 175.8(7) . . . . ?
C1 N1 C2 Cl1 176.9(5) . . . . ?
C15' N1 C2 Cl1 -5.9(10) . . . . ?
C15 N1 C2 Cl1 -5.9(10) . . . . ?
N1 C2 C3 N2 1.4(8) . . . . ?
Cl1 C2 C3 N2 -176.9(6) . . . . ?
N1 C2 C3 Cl2 -178.5(5) . . . . ?
Cl1 C2 C3 Cl2 3.2(11) . . . . ?
C1 N2 C3 C2 -0.8(8) . . . . ?
C4 N2 C3 C2 169.3(6) . . . . ?
C1 N2 C3 Cl2 179.1(5) . . . . ?
C4 N2 C3 Cl2 -10.8(10) . . . . ?
C5 N3 C4 N2 54.2(8) . . . . ?
C7 N3 C4 N2 -136.1(6) . . . . ?
C1 N2 C4 N3 -56.3(8) . . . . ?
C3 N2 C4 N3 134.5(7) . . . . ?
C7 N3 C5 N4 1.8(7) . . . . ?
C4 N3 C5 N4 172.9(6) . . . . ?
C7 N3 C5 Ir1 -176.6(4) . . . . ?
C4 N3 C5 Ir1 -5.6(9) . . . . ?
C6 N4 C5 N3 -1.9(7) . . . . ?
C8 N4 C5 N3 179.6(6) . . . . ?
C6 N4 C5 Ir1 176.5(5) . . . . ?
C8 N4 C5 Ir1 -2.1(10) . . . . ?
C5 N4 C6 C7 1.2(8) . . . . ?
C8 N4 C6 C7 179.7(7) . . . . ?
C5 N4 C6 Cl4 -176.2(5) . . . . ?
C8 N4 C6 Cl4 2.3(10) . . . . ?
N4 C6 C7 N3 0.0(8) . . . . ?
Cl4 C6 C7 N3 177.3(5) . . . . ?
N4 C6 C7 Cl3 178.9(5) . . . . ?
Cl4 C6 C7 Cl3 -3.8(11) . . . . ?
C5 N3 C7 C6 -1.2(8) . . . . ?
C4 N3 C7 C6 -171.9(6) . . . . ?
C5 N3 C7 Cl3 179.8(5) . . . . ?
C4 N3 C7 Cl3 9.1(9) . . . . ?
C5 N4 C8 C9 -123.5(8) . . . . ?
C6 N4 C8 C9 58.2(10) . . . . ?
N4 C8 C9 C10 -148.3(8) . . . . ?
N4 C8 C9 C14 30.5(12) . . . . ?
C14 C9 C10 C11 1.5(15) . . . . ?
C8 C9 C10 C11 -179.6(9) . . . . ?
C14 C9 C10 F1 -178.7(8) . . . . ?
C8 C9 C10 F1 0.2(13) . . . . ?
F1 C10 C11 C12 179.8(9) . . . . ?
C9 C10 C11 C12 -0.4(15) . . . . ?
C10 C11 C12 C13 0.3(16) . . . . ?
C11 C12 C13 C14 -1.5(16) . . . . ?
C12 C13 C14 C9 2.6(15) . . . . ?
C10 C9 C14 C13 -2.5(14) . . . . ?
C8 C9 C14 C13 178.6(9) . . . . ?
C24 C19 C21 C22 -3.2(8) . . . . ?
C20 C19 C21 C22 -170.3(7) . . . . ?
Ir1 C19 C21 C22 61.4(5) . . . . ?
C24 C19 C21 C25 173.6(7) . . . . ?
C20 C19 C21 C25 6.5(12) . . . . ?
Ir1 C19 C21 C25 -121.8(8) . . . . ?
C24 C19 C21 Ir1 -64.6(5) . . . . ?
C20 C19 C21 Ir1 128.3(7) . . . . ?
C19 C21 C22 C23 2.4(8) . . . . ?
C25 C21 C22 C23 -174.3(7) . . . . ?
Ir1 C21 C22 C23 61.9(5) . . . . ?
C19 C21 C22 C26 176.9(8) . . . . ?
C25 C21 C22 C26 0.3(14) . . . . ?
Ir1 C21 C22 C26 -123.5(9) . . . . ?
C19 C21 C22 Ir1 -59.5(5) . . . . ?
C25 C21 C22 Ir1 123.8(8) . . . . ?
C21 C22 C23 C24 -0.7(8) . . . . ?
C26 C22 C23 C24 -175.5(8) . . . . ?
Ir1 C22 C23 C24 61.7(5) . . . . ?
C21 C22 C23 C27 172.2(8) . . . . ?
C26 C22 C23 C27 -2.6(13) . . . . ?
Ir1 C22 C23 C27 -125.3(8) . . . . ?
C21 C22 C23 Ir1 -62.4(5) . . . . ?
C26 C22 C23 Ir1 122.8(8) . . . . ?
C22 C23 C24 C19 -1.3(8) . . . . ?
C27 C23 C24 C19 -174.0(8) . . . . ?
Ir1 C23 C24 C19 60.1(5) . . . . ?
C22 C23 C24 C28 174.3(7) . . . . ?
C27 C23 C24 C28 1.5(13) . . . . ?
Ir1 C23 C24 C28 -124.3(8) . . . . ?
C22 C23 C24 Ir1 -61.4(5) . . . . ?
C27 C23 C24 Ir1 125.8(9) . . . . ?
C21 C19 C24 C23 2.8(8) . . . . ?
C20 C19 C24 C23 169.6(7) . . . . ?
Ir1 C19 C24 C23 -62.1(5) . . . . ?
C21 C19 C24 C28 -172.9(7) . . . . ?
C20 C19 C24 C28 -6.1(12) . . . . ?
Ir1 C19 C24 C28 122.2(7) . . . . ?
C21 C19 C24 Ir1 64.9(5) . . . . ?
C20 C19 C24 Ir1 -128.3(7) . . . . ?

_refine_diff_density_max         1.616
_refine_diff_density_min         -1.274
_refine_diff_density_rms         0.171

####################################################################### 
# 
# 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_mo_70512a_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1844244'
_audit_update_record             
;
2018-06-19 deposited with the CCDC.
2018-06-26 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            'C56 H60 Br4 Cl16 F2 Ir N8 Rh'
_chemical_formula_weight         2065.07

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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                   11.1069(14)
_cell_length_b                   11.9474(15)
_cell_length_c                   15.827(2)
_cell_angle_alpha                91.503(2)
_cell_angle_beta                 100.293(2)
_cell_angle_gamma                100.247(2)
_cell_volume                     2029.8(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3558
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      26.80

_exptl_crystal_description       sheet
_exptl_crystal_colour            block
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_F_000             1004
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    4.379
_shelx_estimated_absorpt_T_min   0.407
_shelx_estimated_absorpt_T_max   0.506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.528
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13125
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.735
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             7857
_reflns_number_gt                5860
_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          
; 
 13 ISOR and 2 DFIX instructions were used to restrain 
 solvents and Cp* fragments so that there were 80 restraints 
 in the data. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1423P)²+1.2840P] 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         7857
_refine_ls_number_parameters     402
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.2118
_refine_ls_wR_factor_gt          0.1710
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.76008(4) 0.91123(4) 0.74265(3) 0.02062(17) Uani 0.5 1 d . . P . .
Rh1 Rh 0.76008(4) 0.91123(4) 0.74265(3) 0.02062(17) Uani 0.5 1 d . . P . .
Br1 Br 0.71913(9) 0.79985(8) 0.59838(6) 0.0324(3) Uani 1 1 d . . . . .
Br2 Br 0.85993(10) 0.81771(9) 0.06960(7) 0.0403(3) Uani 1 1 d . . . . .
Cl1 Cl 1.2403(3) 1.1013(3) 0.66176(19) 0.0507(7) Uani 1 1 d . . . . .
Cl2 Cl 1.2871(2) 0.9529(3) 0.84680(17) 0.0412(6) Uani 1 1 d . . . . .
Cl3 Cl 1.0390(3) 0.6407(2) 0.96455(17) 0.0395(6) Uani 1 1 d . . . . .
Cl4 Cl 0.7491(3) 0.4699(2) 0.88668(19) 0.0473(7) Uani 1 1 d . . . . .
F1 F 0.3912(8) 0.5118(10) 0.6656(8) 0.116(4) Uani 1 1 d . U . . .
N1 N 1.0070(7) 1.0132(6) 0.6870(5) 0.0264(16) Uani 1 1 d . . . . .
N2 N 1.0354(7) 0.9283(6) 0.8005(5) 0.0253(16) Uani 1 1 d . . . . .
N3 N 0.9135(7) 0.7734(6) 0.8567(4) 0.0207(15) Uani 1 1 d . . . . .
N4 N 0.7398(7) 0.6670(6) 0.8076(5) 0.0298(18) Uani 1 1 d . . . . .
C1 C 0.9438(8) 0.9544(7) 0.7403(5) 0.0211(17) Uani 1 1 d . . . . .
C2 C 1.1335(9) 1.0236(8) 0.7136(6) 0.029(2) Uani 1 1 d . . . . .
C3 C 1.1531(8) 0.9693(8) 0.7856(6) 0.0267(19) Uani 1 1 d . . . . .
C4 C 1.0134(8) 0.8772(7) 0.8789(5) 0.0203(17) Uani 1 1 d . . . . .
H4A H 0.9870 0.9320 0.9166 0.024 Uiso 1 1 calc R U . . .
H4B H 1.0908 0.8559 0.9101 0.024 Uiso 1 1 calc R U . . .
C5 C 0.8066(7) 0.7719(7) 0.8052(5) 0.0211(18) Uani 1 1 d . . . . .
C6 C 0.8054(9) 0.6053(8) 0.8595(6) 0.032(2) Uani 1 1 d . . . . .
C7 C 0.9168(9) 0.6694(7) 0.8943(6) 0.027(2) Uani 1 1 d . . . . .
C8 C 0.6128(9) 0.6248(9) 0.7569(6) 0.034(2) Uani 1 1 d . . . . .
H8A H 0.5807 0.6895 0.7290 0.041 Uiso 1 1 calc R U . . .
H8B H 0.5570 0.5946 0.7966 0.041 Uiso 1 1 calc R U . . .
C9 C 0.6090(9) 0.5336(8) 0.6893(7) 0.034(2) Uani 1 1 d . . . . .
C10 C 0.4929(13) 0.4793(11) 0.6454(8) 0.058(3) Uani 1 1 d . . . . .
C11 C 0.4801(14) 0.4017(13) 0.5795(9) 0.069(4) Uani 1 1 d . U . . .
H11 H 0.3990 0.3679 0.5500 0.082 Uiso 1 1 calc R U . . .
C12 C 0.5846(15) 0.3697(9) 0.5534(8) 0.061(4) Uani 1 1 d . U . . .
H12 H 0.5747 0.3145 0.5072 0.073 Uiso 1 1 calc R U . . .
C13 C 0.7017(16) 0.4205(10) 0.5967(8) 0.063(4) Uani 1 1 d . . . . .
H13 H 0.7742 0.4001 0.5814 0.075 Uiso 1 1 calc R U . . .
C14 C 0.7112(12) 0.5039(9) 0.6645(8) 0.046(3) Uani 1 1 d . . . . .
H14 H 0.7916 0.5403 0.6936 0.055 Uiso 1 1 calc R U . . .
C15 C 0.9472(9) 1.0534(8) 0.6014(5) 0.029(2) Uani 1 1 d . U . . .
H15A H 0.8564 1.0464 0.5985 0.035 Uiso 1 1 calc R U . . .
H15B H 0.9829 1.1344 0.5962 0.035 Uiso 1 1 calc R U . . .
C16 C 0.9714(11) 0.9820(9) 0.5305(7) 0.043(3) Uani 1 1 d . U . . .
H16 H 0.9420 0.9023 0.5299 0.052 Uiso 1 1 calc R U . . .
C17 C 0.7236(8) 1.0275(8) 0.8374(6) 0.031(2) Uani 1 1 d . U . . .
C18 C 0.7947(9) 1.0635(9) 0.9276(6) 0.034(2) Uani 1 1 d . . . . .
H18A H 0.8761 1.1095 0.9247 0.051 Uiso 1 1 calc R U . . .
H18B H 0.8064 0.9957 0.9593 0.051 Uiso 1 1 calc R U . . .
H18C H 0.7475 1.1088 0.9572 0.051 Uiso 1 1 calc R U . . .
C19 C 0.7341(9) 1.0894(8) 0.7633(6) 0.033(2) Uani 1 1 d . U . . .
C20 C 0.6359(9) 1.0331(8) 0.6976(6) 0.031(2) Uani 1 1 d . U . . .
C21 C 0.5653(8) 0.9374(8) 0.7331(6) 0.029(2) Uani 1 1 d . U . . .
C22 C 0.6165(8) 0.9387(8) 0.8205(6) 0.029(2) Uani 1 1 d . . . . .
C23 C 0.8200(10) 1.1986(9) 0.7562(7) 0.042(3) Uani 1 1 d . . . . .
H23A H 0.7731 1.2611 0.7510 0.064 Uiso 1 1 calc R U . . .
H23B H 0.8577 1.1928 0.7051 0.064 Uiso 1 1 calc R U . . .
H23C H 0.8856 1.2137 0.8076 0.064 Uiso 1 1 calc R U . . .
C24 C 0.6035(10) 1.0705(10) 0.6067(6) 0.041(2) Uani 1 1 d . U . . .
H24A H 0.6658 1.1362 0.5980 0.061 Uiso 1 1 calc R U . . .
H24B H 0.5211 1.0918 0.5981 0.061 Uiso 1 1 calc R U . . .
H24C H 0.6027 1.0077 0.5654 0.061 Uiso 1 1 calc R U . . .
C25 C 0.4484(9) 0.8632(10) 0.6794(7) 0.040(2) Uani 1 1 d . U . . .
H25A H 0.4321 0.7893 0.7046 0.060 Uiso 1 1 calc R U . . .
H25B H 0.4612 0.8518 0.6204 0.060 Uiso 1 1 calc R U . . .
H25C H 0.3770 0.9013 0.6789 0.060 Uiso 1 1 calc R U . . .
C26 C 0.5692(9) 0.8593(11) 0.8839(7) 0.042(3) Uani 1 1 d . . . . .
H26A H 0.5076 0.7957 0.8531 0.064 Uiso 1 1 calc R U . . .
H26B H 0.5304 0.9004 0.9228 0.064 Uiso 1 1 calc R U . . .
H26C H 0.6388 0.8299 0.9173 0.064 Uiso 1 1 calc R U . . .
C27 C -0.0014(14) 0.6541(15) 0.5778(9) 0.105(7) Uani 1 1 d D . . . .
H27A H -0.0573 0.6890 0.6083 0.126 Uiso 1 1 calc R U . . .
H27B H 0.0089 0.5804 0.6025 0.126 Uiso 1 1 calc R U . . .
Cl5 Cl -0.0645(5) 0.6336(4) 0.4646(3) 0.0965(14) Uani 1 1 d D . . . .
Cl6 Cl 0.1407(5) 0.7435(5) 0.5873(6) 0.150(3) Uani 1 1 d D U . . .
C28 C 0.815(2) 0.548(2) 0.1912(18) 0.139(9) Uani 1 1 d . . . . .
H28A H 0.7751 0.5828 0.2339 0.167 Uiso 1 1 calc R U . . .
H28B H 0.8195 0.5999 0.1437 0.167 Uiso 1 1 calc R U . . .
Cl7 Cl 0.9685(5) 0.5363(5) 0.2409(4) 0.1089(16) Uani 1 1 d . . . . .
Cl8 Cl 0.7232(8) 0.4218(9) 0.1516(6) 0.213(4) 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
Ir1 C1 2.021(9) . ?
Ir1 C5 2.056(9) . ?
Ir1 C17 2.157(8) . ?
Ir1 C21 2.220(8) . ?
Ir1 C19 2.222(9) . ?
Ir1 C20 2.225(9) . ?
Ir1 C22 2.244(9) . ?
Ir1 Br1 2.5387(10) . ?
Cl1 C2 1.714(9) . ?
Cl2 C3 1.671(9) . ?
Cl3 C7 1.686(10) . ?
Cl4 C6 1.723(10) . ?
F1 C10 1.345(17) . ?
N1 C1 1.330(11) . ?
N1 C2 1.375(12) . ?
N1 C15 1.527(11) . ?
N2 C1 1.349(11) . ?
N2 C3 1.376(11) . ?
N2 C4 1.438(11) . ?
N3 C5 1.312(10) . ?
N3 C7 1.395(11) . ?
N3 C4 1.498(10) . ?
N4 C6 1.325(13) . ?
N4 C5 1.343(11) . ?
N4 C8 1.486(11) . ?
C2 C3 1.329(13) . ?
C6 C7 1.348(13) . ?
C8 C9 1.497(14) . ?
C9 C14 1.365(16) . ?
C9 C10 1.388(15) . ?
C10 C11 1.348(18) . ?
C11 C12 1.41(2) . ?
C12 C13 1.38(2) . ?
C13 C14 1.422(15) . ?
C15 C16 1.483(14) . ?
C16 C16 1.29(2) 2_776 ?
C17 C19 1.414(15) . ?
C17 C22 1.426(13) . ?
C17 C18 1.513(12) . ?
C19 C20 1.421(12) . ?
C19 C23 1.493(15) . ?
C20 C21 1.453(15) . ?
C20 C24 1.518(13) . ?
C21 C22 1.396(13) . ?
C21 C25 1.533(12) . ?
C22 C26 1.498(16) . ?
C27 Cl6 1.721(15) . ?
C27 Cl5 1.797(14) . ?
C28 Cl8 1.70(3) . ?
C28 Cl7 1.78(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir1 C5 85.3(3) . . ?
C1 Ir1 C17 106.0(3) . . ?
C5 Ir1 C17 107.3(4) . . ?
C1 Ir1 C21 156.7(4) . . ?
C5 Ir1 C21 117.0(4) . . ?
C17 Ir1 C21 62.6(3) . . ?
C1 Ir1 C19 94.8(4) . . ?
C5 Ir1 C19 143.5(3) . . ?
C17 Ir1 C19 37.6(4) . . ?
C21 Ir1 C19 63.5(4) . . ?
C1 Ir1 C20 119.0(4) . . ?
C5 Ir1 C20 154.9(4) . . ?
C17 Ir1 C20 62.1(3) . . ?
C21 Ir1 C20 38.2(4) . . ?
C19 Ir1 C20 37.3(3) . . ?
C1 Ir1 C22 142.1(3) . . ?
C5 Ir1 C22 95.5(3) . . ?
C17 Ir1 C22 37.8(3) . . ?
C21 Ir1 C22 36.5(3) . . ?
C19 Ir1 C22 62.9(4) . . ?
C20 Ir1 C22 61.9(4) . . ?
C1 Ir1 Br1 91.6(2) . . ?
C5 Ir1 Br1 90.7(2) . . ?
C17 Ir1 Br1 155.4(3) . . ?
C21 Ir1 Br1 94.6(2) . . ?
C19 Ir1 Br1 125.8(2) . . ?
C20 Ir1 Br1 94.6(2) . . ?
C22 Ir1 Br1 126.2(2) . . ?
C1 N1 C2 111.8(8) . . ?
C1 N1 C15 124.3(8) . . ?
C2 N1 C15 123.6(8) . . ?
C1 N2 C3 113.6(8) . . ?
C1 N2 C4 123.2(7) . . ?
C3 N2 C4 122.7(7) . . ?
C5 N3 C7 111.3(7) . . ?
C5 N3 C4 124.0(7) . . ?
C7 N3 C4 124.4(7) . . ?
C6 N4 C5 110.1(8) . . ?
C6 N4 C8 124.9(8) . . ?
C5 N4 C8 124.9(8) . . ?
N1 C1 N2 102.5(7) . . ?
N1 C1 Ir1 132.9(6) . . ?
N2 C1 Ir1 124.6(6) . . ?
C3 C2 N1 108.0(8) . . ?
C3 C2 Cl1 128.9(8) . . ?
N1 C2 Cl1 123.1(7) . . ?
C2 C3 N2 104.1(8) . . ?
C2 C3 Cl2 129.6(8) . . ?
N2 C3 Cl2 126.2(7) . . ?
N2 C4 N3 108.5(6) . . ?
N3 C5 N4 105.7(8) . . ?
N3 C5 Ir1 123.6(6) . . ?
N4 C5 Ir1 130.7(6) . . ?
N4 C6 C7 109.4(9) . . ?
N4 C6 Cl4 124.6(7) . . ?
C7 C6 Cl4 125.6(8) . . ?
C6 C7 N3 103.5(8) . . ?
C6 C7 Cl3 132.1(7) . . ?
N3 C7 Cl3 124.5(7) . . ?
N4 C8 C9 113.2(8) . . ?
C14 C9 C10 117.5(10) . . ?
C14 C9 C8 124.9(9) . . ?
C10 C9 C8 117.5(10) . . ?
F1 C10 C11 119.5(12) . . ?
F1 C10 C9 118.4(11) . . ?
C11 C10 C9 121.9(13) . . ?
C10 C11 C12 121.3(13) . . ?
C13 C12 C11 118.4(11) . . ?
C12 C13 C14 118.5(13) . . ?
C9 C14 C13 122.4(12) . . ?
C16 C15 N1 108.7(8) . . ?
C16 C16 C15 126.2(14) 2_776 . ?
C19 C17 C22 110.4(9) . . ?
C19 C17 C18 125.9(9) . . ?
C22 C17 C18 122.3(9) . . ?
C19 C17 Ir1 73.7(5) . . ?
C22 C17 Ir1 74.4(5) . . ?
C18 C17 Ir1 129.5(6) . . ?
C17 C19 C20 105.7(9) . . ?
C17 C19 C23 128.0(9) . . ?
C20 C19 C23 125.9(9) . . ?
C17 C19 Ir1 68.7(5) . . ?
C20 C19 Ir1 71.5(5) . . ?
C23 C19 Ir1 129.3(7) . . ?
C19 C20 C21 108.8(8) . . ?
C19 C20 C24 126.1(10) . . ?
C21 C20 C24 124.9(8) . . ?
C19 C20 Ir1 71.3(5) . . ?
C21 C20 Ir1 70.7(5) . . ?
C24 C20 Ir1 127.1(7) . . ?
C22 C21 C20 107.5(8) . . ?
C22 C21 C25 130.6(10) . . ?
C20 C21 C25 121.5(9) . . ?
C22 C21 Ir1 72.7(5) . . ?
C20 C21 Ir1 71.1(5) . . ?
C25 C21 Ir1 126.6(6) . . ?
C21 C22 C17 107.3(9) . . ?
C21 C22 C26 126.1(9) . . ?
C17 C22 C26 126.5(9) . . ?
C21 C22 Ir1 70.8(5) . . ?
C17 C22 Ir1 67.8(5) . . ?
C26 C22 Ir1 125.4(7) . . ?
Cl6 C27 Cl5 106.1(9) . . ?
Cl8 C28 Cl7 113.9(16) . . ?

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
C2 N1 C1 N2 -0.3(9) . . . . ?
C15 N1 C1 N2 173.5(7) . . . . ?
C2 N1 C1 Ir1 178.1(6) . . . . ?
C15 N1 C1 Ir1 -8.2(13) . . . . ?
C3 N2 C1 N1 -0.1(9) . . . . ?
C4 N2 C1 N1 171.4(7) . . . . ?
C3 N2 C1 Ir1 -178.6(6) . . . . ?
C4 N2 C1 Ir1 -7.1(11) . . . . ?
C1 N1 C2 C3 0.6(10) . . . . ?
C15 N1 C2 C3 -173.2(8) . . . . ?
C1 N1 C2 Cl1 -176.3(6) . . . . ?
C15 N1 C2 Cl1 9.8(12) . . . . ?
N1 C2 C3 N2 -0.6(10) . . . . ?
Cl1 C2 C3 N2 176.1(7) . . . . ?
N1 C2 C3 Cl2 179.9(7) . . . . ?
Cl1 C2 C3 Cl2 -3.4(14) . . . . ?
C1 N2 C3 C2 0.5(10) . . . . ?
C4 N2 C3 C2 -171.1(8) . . . . ?
C1 N2 C3 Cl2 180.0(7) . . . . ?
C4 N2 C3 Cl2 8.4(12) . . . . ?
C1 N2 C4 N3 52.1(10) . . . . ?
C3 N2 C4 N3 -137.1(8) . . . . ?
C5 N3 C4 N2 -49.7(10) . . . . ?
C7 N3 C4 N2 136.9(8) . . . . ?
C7 N3 C5 N4 -0.8(9) . . . . ?
C4 N3 C5 N4 -175.0(7) . . . . ?
C7 N3 C5 Ir1 176.3(6) . . . . ?
C4 N3 C5 Ir1 2.2(11) . . . . ?
C6 N4 C5 N3 -0.3(10) . . . . ?
C8 N4 C5 N3 -178.1(8) . . . . ?
C6 N4 C5 Ir1 -177.2(7) . . . . ?
C8 N4 C5 Ir1 5.0(13) . . . . ?
C5 N4 C6 C7 1.3(11) . . . . ?
C8 N4 C6 C7 179.2(8) . . . . ?
C5 N4 C6 Cl4 174.8(7) . . . . ?
C8 N4 C6 Cl4 -7.4(14) . . . . ?
N4 C6 C7 N3 -1.7(11) . . . . ?
Cl4 C6 C7 N3 -175.1(7) . . . . ?
N4 C6 C7 Cl3 179.4(8) . . . . ?
Cl4 C6 C7 Cl3 6.1(15) . . . . ?
C5 N3 C7 C6 1.6(10) . . . . ?
C4 N3 C7 C6 175.7(8) . . . . ?
C5 N3 C7 Cl3 -179.5(7) . . . . ?
C4 N3 C7 Cl3 -5.4(12) . . . . ?
C6 N4 C8 C9 -65.3(13) . . . . ?
C5 N4 C8 C9 112.3(10) . . . . ?
N4 C8 C9 C14 -11.0(16) . . . . ?
N4 C8 C9 C10 172.6(10) . . . . ?
C14 C9 C10 F1 -176.3(13) . . . . ?
C8 C9 C10 F1 0.3(19) . . . . ?
C14 C9 C10 C11 -1(2) . . . . ?
C8 C9 C10 C11 175.4(13) . . . . ?
F1 C10 C11 C12 176.7(14) . . . . ?
C9 C10 C11 C12 2(2) . . . . ?
C10 C11 C12 C13 0(2) . . . . ?
C11 C12 C13 C14 -1.0(19) . . . . ?
C10 C9 C14 C13 -0.3(18) . . . . ?
C8 C9 C14 C13 -176.6(11) . . . . ?
C12 C13 C14 C9 1.4(19) . . . . ?
C1 N1 C15 C16 -106.5(10) . . . . ?
C2 N1 C15 C16 66.6(11) . . . . ?
N1 C15 C16 C16 -121.3(18) . . . 2_776 ?
C22 C17 C19 C20 -3.7(10) . . . . ?
C18 C17 C19 C20 -170.3(8) . . . . ?
Ir1 C17 C19 C20 62.3(6) . . . . ?
C22 C17 C19 C23 170.0(9) . . . . ?
C18 C17 C19 C23 3.4(15) . . . . ?
Ir1 C17 C19 C23 -123.9(10) . . . . ?
C22 C17 C19 Ir1 -66.0(6) . . . . ?
C18 C17 C19 Ir1 127.4(9) . . . . ?
C17 C19 C20 C21 0.6(10) . . . . ?
C23 C19 C20 C21 -173.3(9) . . . . ?
Ir1 C19 C20 C21 61.1(6) . . . . ?
C17 C19 C20 C24 176.8(9) . . . . ?
C23 C19 C20 C24 2.9(15) . . . . ?
Ir1 C19 C20 C24 -122.8(10) . . . . ?
C17 C19 C20 Ir1 -60.4(6) . . . . ?
C23 C19 C20 Ir1 125.6(10) . . . . ?
C19 C20 C21 C22 2.7(10) . . . . ?
C24 C20 C21 C22 -173.6(9) . . . . ?
Ir1 C20 C21 C22 64.1(6) . . . . ?
C19 C20 C21 C25 176.6(8) . . . . ?
C24 C20 C21 C25 0.4(14) . . . . ?
Ir1 C20 C21 C25 -122.0(8) . . . . ?
C19 C20 C21 Ir1 -61.4(6) . . . . ?
C24 C20 C21 Ir1 122.4(9) . . . . ?
C20 C21 C22 C17 -4.8(10) . . . . ?
C25 C21 C22 C17 -178.0(9) . . . . ?
Ir1 C21 C22 C17 58.2(6) . . . . ?
C20 C21 C22 C26 176.6(9) . . . . ?
C25 C21 C22 C26 3.4(15) . . . . ?
Ir1 C21 C22 C26 -120.4(9) . . . . ?
C20 C21 C22 Ir1 -63.0(6) . . . . ?
C25 C21 C22 Ir1 123.8(10) . . . . ?
C19 C17 C22 C21 5.4(10) . . . . ?
C18 C17 C22 C21 172.6(8) . . . . ?
Ir1 C17 C22 C21 -60.1(6) . . . . ?
C19 C17 C22 C26 -176.0(8) . . . . ?
C18 C17 C22 C26 -8.8(14) . . . . ?
Ir1 C17 C22 C26 118.5(9) . . . . ?
C19 C17 C22 Ir1 65.5(6) . . . . ?
C18 C17 C22 Ir1 -127.3(9) . . . . ?

_refine_diff_density_max         1.647
_refine_diff_density_min         -1.484
_refine_diff_density_rms         0.252



####################################################################### 
# 
# 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_7Br2
_database_code_depnum_ccdc_archive 'CCDC 1844243'
_audit_update_record             
;
2018-06-19 deposited with the CCDC.
2018-06-26 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            'C58 H64 Br4 Cl20 F2 Ir2 N8'
_chemical_formula_weight         2324.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.095(2)
_cell_length_b                   11.944(3)
_cell_length_c                   15.850(3)
_cell_angle_alpha                91.503(3)
_cell_angle_beta                 100.405(3)
_cell_angle_gamma                100.270(3)
_cell_volume                     2029.2(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5382
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      27.36

_exptl_crystal_description       sheet
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    5.949
_shelx_estimated_absorpt_T_min   0.148
_shelx_estimated_absorpt_T_max   0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.208
_exptl_absorpt_correction_T_max  0.430
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13709
_diffrn_reflns_av_unetI/netI     0.0961
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.309
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             8706
_reflns_number_gt                6592
_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          
; 
 5 ISOR instructions were used to restrain ligand and 
 solvents so that there were 30 restraints in the data. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1945P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8706
_refine_ls_number_parameters     402
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0748
_refine_ls_wR_factor_ref         0.2732
_refine_ls_wR_factor_gt          0.2262
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.73993(4) 0.58833(4) 0.75699(3) 0.0244(2) Uani 1 1 d . . . . .
Br1 Br 0.77931(13) 0.70033(11) 0.90100(8) 0.0352(3) Uani 1 1 d . . . . .
Br2 Br 0.63978(15) 0.68198(13) 0.43093(10) 0.0466(4) Uani 1 1 d . . . . .
F1 F 1.1065(12) 0.9948(16) 0.8327(12) 0.117(6) Uani 1 1 d . . . . .
Cl1 Cl 0.2603(4) 0.3974(4) 0.8385(3) 0.0562(10) Uani 1 1 d . . . . .
Cl2 Cl 0.2124(3) 0.5472(4) 0.6526(3) 0.0471(9) Uani 1 1 d . . . . .
Cl3 Cl 0.7506(4) 1.0296(3) 0.6126(3) 0.0552(10) Uani 1 1 d . . . . .
Cl4 Cl 0.4607(4) 0.8591(3) 0.5357(3) 0.0458(9) Uani 1 1 d . . . . .
N1 N 0.4931(11) 0.4838(8) 0.8155(7) 0.031(2) Uani 1 1 d . . . . .
N2 N 0.4663(9) 0.5728(9) 0.7000(6) 0.028(2) Uani 1 1 d . . . . .
N3 N 0.5855(9) 0.7276(8) 0.6431(6) 0.023(2) Uani 1 1 d . U . . .
N4 N 0.7601(11) 0.8325(10) 0.6919(8) 0.036(3) Uani 1 1 d . . . . .
C1 C 0.5587(12) 0.5478(9) 0.7597(8) 0.026(2) Uani 1 1 d . . . . .
C2 C 0.3665(13) 0.4741(11) 0.7883(10) 0.036(3) Uani 1 1 d . . . . .
C3 C 0.3465(13) 0.5305(12) 0.7144(11) 0.041(3) Uani 1 1 d . . . . .
C4 C 0.4862(11) 0.6233(9) 0.6208(8) 0.025(2) Uani 1 1 d . . . . .
H4A H 0.4081 0.6439 0.5899 0.030 Uiso 1 1 calc R U . . .
H4B H 0.5128 0.5686 0.5832 0.030 Uiso 1 1 calc R U . . .
C5 C 0.6970(12) 0.7281(9) 0.6939(7) 0.026(2) Uani 1 1 d . . . . .
C6 C 0.6946(13) 0.8956(11) 0.6363(9) 0.035(3) Uani 1 1 d . . . . .
C7 C 0.5865(15) 0.8299(11) 0.6060(9) 0.036(3) Uani 1 1 d . . . . .
C8 C 0.8872(12) 0.8766(11) 0.7418(8) 0.031(3) Uani 1 1 d . . . . .
H8A H 0.9413 0.9094 0.7020 0.037 Uiso 1 1 calc R U . . .
H8B H 0.9219 0.8121 0.7682 0.037 Uiso 1 1 calc R U . . .
C9 C 0.8908(15) 0.9664(12) 0.8120(10) 0.043(4) Uani 1 1 d . . . . .
C10 C 1.0107(18) 1.0227(18) 0.8553(17) 0.073(6) Uani 1 1 d . . . . .
C11 C 1.022(2) 1.101(2) 0.9155(18) 0.088(8) Uani 1 1 d . . . . .
H11 H 1.1036 1.1379 0.9428 0.105 Uiso 1 1 calc R U . . .
C12 C 0.923(3) 1.1306(15) 0.9403(13) 0.090(9) Uani 1 1 d . . . . .
H12 H 0.9361 1.1899 0.9839 0.108 Uiso 1 1 calc R U . . .
C13 C 0.796(2) 1.0764(15) 0.9035(11) 0.061(5) Uani 1 1 d . . . . .
H13 H 0.7249 1.0951 0.9226 0.073 Uiso 1 1 calc R U . . .
C14 C 0.7872(17) 0.9935(14) 0.8368(12) 0.052(4) Uani 1 1 d . U . . .
H14 H 0.7072 0.9553 0.8081 0.062 Uiso 1 1 calc R U . . .
C15 C 0.5503(14) 0.4485(12) 0.8963(8) 0.035(3) Uani 1 1 d . . . . .
H15A H 0.6410 0.4552 0.8979 0.042 Uiso 1 1 calc R U . . .
H15B H 0.5153 0.3673 0.9017 0.042 Uiso 1 1 calc R U . . .
C16 C 0.5306(14) 0.5180(12) 0.9704(9) 0.038(3) Uani 1 1 d . . . . .
H16 H 0.5668 0.5967 0.9746 0.046 Uiso 1 1 calc R U . . .
C17 C 0.7762(11) 0.4715(11) 0.6641(9) 0.030(3) Uani 1 1 d . . . . .
C18 C 0.7056(14) 0.4326(14) 0.5737(9) 0.041(3) Uani 1 1 d . . . . .
H18A H 0.7398 0.3701 0.5515 0.061 Uiso 1 1 calc R U . . .
H18B H 0.7144 0.4964 0.5363 0.061 Uiso 1 1 calc R U . . .
H18C H 0.6171 0.4062 0.5750 0.061 Uiso 1 1 calc R U . . .
C19 C 0.8823(13) 0.5631(12) 0.6792(9) 0.036(3) Uani 1 1 d . . . . .
C20 C 0.9295(15) 0.5573(13) 0.7706(11) 0.047(4) Uani 1 1 d . . . . .
C21 C 0.8666(14) 0.4663(12) 0.8043(9) 0.039(3) Uani 1 1 d . . . . .
C22 C 0.7704(13) 0.4108(10) 0.7374(9) 0.035(3) Uani 1 1 d . . . . .
C23 C 0.9314(13) 0.6344(16) 0.6171(11) 0.050(4) Uani 1 1 d . . . . .
H23A H 0.9647 0.5884 0.5779 0.074 Uiso 1 1 calc R U . . .
H23B H 0.9982 0.6951 0.6467 0.074 Uiso 1 1 calc R U . . .
H23C H 0.8648 0.6683 0.5842 0.074 Uiso 1 1 calc R U . . .
C24 C 1.0436(17) 0.634(2) 0.8181(16) 0.079(8) Uani 1 1 d . . . . .
H24A H 1.0850 0.5936 0.8644 0.119 Uiso 1 1 calc R U . . .
H24B H 1.0205 0.7016 0.8425 0.119 Uiso 1 1 calc R U . . .
H24C H 1.1006 0.6576 0.7785 0.119 Uiso 1 1 calc R U . . .
C25 C 0.8955(18) 0.4283(18) 0.8958(11) 0.060(5) Uani 1 1 d . . . . .
H25A H 0.9760 0.4031 0.9052 0.090 Uiso 1 1 calc R U . . .
H25B H 0.8299 0.3651 0.9042 0.090 Uiso 1 1 calc R U . . .
H25C H 0.8991 0.4922 0.9368 0.090 Uiso 1 1 calc R U . . .
C26 C 0.6769(15) 0.3020(11) 0.7469(10) 0.041(3) Uani 1 1 d . . . . .
H26A H 0.5974 0.3021 0.7081 0.061 Uiso 1 1 calc R U . . .
H26B H 0.6635 0.2999 0.8064 0.061 Uiso 1 1 calc R U . . .
H26C H 0.7102 0.2348 0.7324 0.061 Uiso 1 1 calc R U . . .
C27 C 0.509(2) 0.847(2) 0.925(2) 0.098(9) Uani 1 1 d . . . . .
H27A H 0.5639 0.8099 0.8955 0.117 Uiso 1 1 calc R U . . .
H27B H 0.5013 0.9209 0.8997 0.117 Uiso 1 1 calc R U . . .
C28 C 0.680(4) 0.945(4) 0.306(3) 0.156(15) Uani 1 1 d . U . . .
H28A H 0.7168 0.9089 0.2627 0.187 Uiso 1 1 calc R U . . .
H28B H 0.6758 0.8946 0.3544 0.187 Uiso 1 1 calc R U . . .
Cl5 Cl 0.5712(9) 0.8687(6) 1.0374(6) 0.119(3) Uani 1 1 d . . . . .
Cl6 Cl 0.3580(8) 0.7574(8) 0.9140(10) 0.166(5) Uani 1 1 d . U . . .
Cl7 Cl 0.5306(9) 0.9630(8) 0.2608(7) 0.130(3) Uani 1 1 d . . . . .
Cl8 Cl 0.7749(12) 1.0811(16) 0.3443(11) 0.228(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
Ir1 C1 1.992(13) . ?
Ir1 C5 2.053(12) . ?
Ir1 C17 2.140(13) . ?
Ir1 C20 2.174(15) . ?
Ir1 C19 2.226(12) . ?
Ir1 C22 2.228(11) . ?
Ir1 C21 2.252(13) . ?
Ir1 Br1 2.5421(13) . ?
F1 C10 1.27(3) . ?
Cl1 C2 1.689(13) . ?
Cl2 C3 1.675(16) . ?
Cl3 C6 1.689(14) . ?
Cl4 C7 1.716(15) . ?
N1 C2 1.376(18) . ?
N1 C1 1.402(15) . ?
N1 C15 1.431(16) . ?
N2 C1 1.345(15) . ?
N2 C3 1.397(17) . ?
N2 C4 1.442(16) . ?
N3 C5 1.347(16) . ?
N3 C7 1.369(15) . ?
N3 C4 1.496(15) . ?
N4 C5 1.321(16) . ?
N4 C6 1.368(19) . ?
N4 C8 1.484(17) . ?
C2 C3 1.37(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 C7 1.31(2) . ?
C8 C9 1.52(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.37(2) . ?
C9 C10 1.42(2) . ?
C10 C11 1.29(3) . ?
C11 C12 1.34(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.45(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.41(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.491(19) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C16 1.29(3) 2_667 ?
C16 H16 0.9500 . ?
C17 C22 1.390(19) . ?
C17 C19 1.44(2) . ?
C17 C18 1.52(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C23 1.44(2) . ?
C19 C20 1.46(2) . ?
C20 C21 1.36(2) . ?
C20 C24 1.49(2) . ?
C21 C22 1.42(2) . ?
C21 C25 1.53(2) . ?
C22 C26 1.541(19) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 Cl5 1.78(3) . ?
C27 Cl6 1.80(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 Cl7 1.73(4) . ?
C28 Cl8 1.80(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?

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 Ir1 C5 85.9(5) . . ?
C1 Ir1 C17 106.6(5) . . ?
C5 Ir1 C17 107.4(5) . . ?
C1 Ir1 C20 155.1(6) . . ?
C5 Ir1 C20 118.3(6) . . ?
C17 Ir1 C20 62.7(5) . . ?
C1 Ir1 C19 142.8(5) . . ?
C5 Ir1 C19 93.7(5) . . ?
C17 Ir1 C19 38.4(5) . . ?
C20 Ir1 C19 38.6(6) . . ?
C1 Ir1 C22 96.6(5) . . ?
C5 Ir1 C22 143.5(5) . . ?
C17 Ir1 C22 37.0(5) . . ?
C20 Ir1 C22 60.9(5) . . ?
C19 Ir1 C22 62.9(5) . . ?
C1 Ir1 C21 119.6(5) . . ?
C5 Ir1 C21 153.8(6) . . ?
C17 Ir1 C21 62.3(5) . . ?
C20 Ir1 C21 35.7(6) . . ?
C19 Ir1 C21 63.0(5) . . ?
C22 Ir1 C21 36.8(5) . . ?
C1 Ir1 Br1 90.6(4) . . ?
C5 Ir1 Br1 90.7(3) . . ?
C17 Ir1 Br1 155.5(3) . . ?
C20 Ir1 Br1 94.4(4) . . ?
C19 Ir1 Br1 126.6(4) . . ?
C22 Ir1 Br1 125.5(4) . . ?
C21 Ir1 Br1 94.2(3) . . ?
C2 N1 C1 110.7(10) . . ?
C2 N1 C15 124.5(12) . . ?
C1 N1 C15 124.2(11) . . ?
C1 N2 C3 114.3(11) . . ?
C1 N2 C4 123.5(10) . . ?
C3 N2 C4 121.5(11) . . ?
C5 N3 C7 109.6(10) . . ?
C5 N3 C4 123.6(9) . . ?
C7 N3 C4 126.1(10) . . ?
C5 N4 C6 111.5(12) . . ?
C5 N4 C8 124.9(12) . . ?
C6 N4 C8 123.6(12) . . ?
N2 C1 N1 102.5(10) . . ?
N2 C1 Ir1 125.2(8) . . ?
N1 C1 Ir1 132.1(9) . . ?
C3 C2 N1 108.4(11) . . ?
C3 C2 Cl1 128.6(11) . . ?
N1 C2 Cl1 122.9(11) . . ?
C2 C3 N2 104.1(12) . . ?
C2 C3 Cl2 129.8(11) . . ?
N2 C3 Cl2 126.1(12) . . ?
N2 C4 N3 107.6(9) . . ?
N2 C4 H4A 110.2 . . ?
N3 C4 H4A 110.2 . . ?
N2 C4 H4B 110.2 . . ?
N3 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
N4 C5 N3 104.7(11) . . ?
N4 C5 Ir1 132.6(10) . . ?
N3 C5 Ir1 122.7(8) . . ?
C7 C6 N4 106.2(12) . . ?
C7 C6 Cl3 129.4(12) . . ?
N4 C6 Cl3 124.3(11) . . ?
C6 C7 N3 107.8(12) . . ?
C6 C7 Cl4 129.6(11) . . ?
N3 C7 Cl4 122.6(11) . . ?
N4 C8 C9 113.6(11) . . ?
N4 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
N4 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C14 C9 C10 119.1(17) . . ?
C14 C9 C8 124.2(13) . . ?
C10 C9 C8 116.7(16) . . ?
F1 C10 C11 121(2) . . ?
F1 C10 C9 118.5(19) . . ?
C11 C10 C9 121(2) . . ?
C10 C11 C12 122(2) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C13 122.9(18) . . ?
C11 C12 H12 118.5 . . ?
C13 C12 H12 118.5 . . ?
C14 C13 C12 113.5(19) . . ?
C14 C13 H13 123.2 . . ?
C12 C13 H13 123.2 . . ?
C9 C14 C13 122.0(18) . . ?
C9 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
N1 C15 C16 112.2(11) . . ?
N1 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
N1 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C16 C16 C15 126.7(17) 2_667 . ?
C16 C16 H16 116.7 2_667 . ?
C15 C16 H16 116.7 . . ?
C22 C17 C19 110.5(12) . . ?
C22 C17 C18 126.2(12) . . ?
C19 C17 C18 121.4(13) . . ?
C22 C17 Ir1 74.9(7) . . ?
C19 C17 Ir1 74.1(7) . . ?
C18 C17 Ir1 130.3(9) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C23 C19 C17 127.7(14) . . ?
C23 C19 C20 130.4(15) . . ?
C17 C19 C20 101.8(13) . . ?
C23 C19 Ir1 129.4(10) . . ?
C17 C19 Ir1 67.6(7) . . ?
C20 C19 Ir1 68.7(8) . . ?
C21 C20 C19 112.2(13) . . ?
C21 C20 C24 124.2(18) . . ?
C19 C20 C24 123.1(19) . . ?
C21 C20 Ir1 75.2(9) . . ?
C19 C20 Ir1 72.6(7) . . ?
C24 C20 Ir1 125.8(10) . . ?
C20 C21 C22 106.9(13) . . ?
C20 C21 C25 127.0(15) . . ?
C22 C21 C25 126.1(16) . . ?
C20 C21 Ir1 69.0(8) . . ?
C22 C21 Ir1 70.7(7) . . ?
C25 C21 Ir1 126.6(10) . . ?
C17 C22 C21 108.2(12) . . ?
C17 C22 C26 127.3(13) . . ?
C21 C22 C26 124.5(13) . . ?
C17 C22 Ir1 68.0(7) . . ?
C21 C22 Ir1 72.5(7) . . ?
C26 C22 Ir1 125.1(9) . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Cl5 C27 Cl6 106.9(16) . . ?
Cl5 C27 H27A 110.4 . . ?
Cl6 C27 H27A 110.4 . . ?
Cl5 C27 H27B 110.4 . . ?
Cl6 C27 H27B 110.4 . . ?
H27A C27 H27B 108.6 . . ?
Cl7 C28 Cl8 110(2) . . ?
Cl7 C28 H28A 109.7 . . ?
Cl8 C28 H28A 109.7 . . ?
Cl7 C28 H28B 109.7 . . ?
Cl8 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N2 C1 N1 0.8(14) . . . . ?
C4 N2 C1 N1 -170.0(10) . . . . ?
C3 N2 C1 Ir1 177.2(9) . . . . ?
C4 N2 C1 Ir1 6.4(16) . . . . ?
C2 N1 C1 N2 -0.7(13) . . . . ?
C15 N1 C1 N2 -171.9(11) . . . . ?
C2 N1 C1 Ir1 -176.7(10) . . . . ?
C15 N1 C1 Ir1 12.1(18) . . . . ?
C1 N1 C2 C3 0.3(16) . . . . ?
C15 N1 C2 C3 171.6(12) . . . . ?
C1 N1 C2 Cl1 177.2(10) . . . . ?
C15 N1 C2 Cl1 -11.6(19) . . . . ?
N1 C2 C3 N2 0.1(15) . . . . ?
Cl1 C2 C3 N2 -176.5(11) . . . . ?
N1 C2 C3 Cl2 179.8(12) . . . . ?
Cl1 C2 C3 Cl2 3(2) . . . . ?
C1 N2 C3 C2 -0.6(16) . . . . ?
C4 N2 C3 C2 170.4(11) . . . . ?
C1 N2 C3 Cl2 179.7(11) . . . . ?
C4 N2 C3 Cl2 -9.3(19) . . . . ?
C1 N2 C4 N3 -52.3(14) . . . . ?
C3 N2 C4 N3 137.5(11) . . . . ?
C5 N3 C4 N2 51.7(14) . . . . ?
C7 N3 C4 N2 -139.2(12) . . . . ?
C6 N4 C5 N3 -4.3(15) . . . . ?
C8 N4 C5 N3 176.9(11) . . . . ?
C6 N4 C5 Ir1 176.8(10) . . . . ?
C8 N4 C5 Ir1 -2(2) . . . . ?
C7 N3 C5 N4 4.4(14) . . . . ?
C4 N3 C5 N4 175.1(10) . . . . ?
C7 N3 C5 Ir1 -176.5(9) . . . . ?
C4 N3 C5 Ir1 -5.9(15) . . . . ?
C5 N4 C6 C7 2.6(17) . . . . ?
C8 N4 C6 C7 -178.6(12) . . . . ?
C5 N4 C6 Cl3 -175.7(10) . . . . ?
C8 N4 C6 Cl3 3(2) . . . . ?
N4 C6 C7 N3 0.3(17) . . . . ?
Cl3 C6 C7 N3 178.5(11) . . . . ?
N4 C6 C7 Cl4 178.2(12) . . . . ?
Cl3 C6 C7 Cl4 -4(2) . . . . ?
C5 N3 C7 C6 -3.0(16) . . . . ?
C4 N3 C7 C6 -173.4(12) . . . . ?
C5 N3 C7 Cl4 178.9(10) . . . . ?
C4 N3 C7 Cl4 8.5(19) . . . . ?
C5 N4 C8 C9 -111.6(15) . . . . ?
C6 N4 C8 C9 69.7(17) . . . . ?
N4 C8 C9 C14 9(2) . . . . ?
N4 C8 C9 C10 -172.3(16) . . . . ?
C14 C9 C10 F1 179(2) . . . . ?
C8 C9 C10 F1 0(3) . . . . ?
C14 C9 C10 C11 -2(4) . . . . ?
C8 C9 C10 C11 180(2) . . . . ?
F1 C10 C11 C12 -180(3) . . . . ?
C9 C10 C11 C12 1(5) . . . . ?
C10 C11 C12 C13 2(4) . . . . ?
C11 C12 C13 C14 -3(3) . . . . ?
C10 C9 C14 C13 1(3) . . . . ?
C8 C9 C14 C13 178.8(15) . . . . ?
C12 C13 C14 C9 2(3) . . . . ?
C2 N1 C15 C16 -65.9(17) . . . . ?
C1 N1 C15 C16 104.2(15) . . . . ?
N1 C15 C16 C16 116(2) . . . 2_667 ?
C22 C17 C19 C23 170.0(13) . . . . ?
C18 C17 C19 C23 5(2) . . . . ?
Ir1 C17 C19 C23 -123.3(14) . . . . ?
C22 C17 C19 C20 -5.9(13) . . . . ?
C18 C17 C19 C20 -171.2(11) . . . . ?
Ir1 C17 C19 C20 60.8(8) . . . . ?
C22 C17 C19 Ir1 -66.7(9) . . . . ?
C18 C17 C19 Ir1 127.9(11) . . . . ?
C23 C19 C20 C21 -170.3(14) . . . . ?
C17 C19 C20 C21 5.4(15) . . . . ?
Ir1 C19 C20 C21 65.4(11) . . . . ?
C23 C19 C20 C24 2(2) . . . . ?
C17 C19 C20 C24 178.1(13) . . . . ?
Ir1 C19 C20 C24 -121.9(14) . . . . ?
C23 C19 C20 Ir1 124.3(15) . . . . ?
C17 C19 C20 Ir1 -60.0(7) . . . . ?
C19 C20 C21 C22 -2.9(16) . . . . ?
C24 C20 C21 C22 -175.6(13) . . . . ?
Ir1 C20 C21 C22 60.9(9) . . . . ?
C19 C20 C21 C25 175.5(13) . . . . ?
C24 C20 C21 C25 3(2) . . . . ?
Ir1 C20 C21 C25 -120.7(15) . . . . ?
C19 C20 C21 Ir1 -63.8(10) . . . . ?
C24 C20 C21 Ir1 123.6(15) . . . . ?
C19 C17 C22 C21 4.5(14) . . . . ?
C18 C17 C22 C21 169.0(12) . . . . ?
Ir1 C17 C22 C21 -61.7(9) . . . . ?
C19 C17 C22 C26 -175.6(12) . . . . ?
C18 C17 C22 C26 -11(2) . . . . ?
Ir1 C17 C22 C26 118.2(13) . . . . ?
C19 C17 C22 Ir1 66.2(9) . . . . ?
C18 C17 C22 Ir1 -129.3(13) . . . . ?
C20 C21 C22 C17 -0.9(15) . . . . ?
C25 C21 C22 C17 -179.4(13) . . . . ?
Ir1 C21 C22 C17 58.9(8) . . . . ?
C20 C21 C22 C26 179.2(12) . . . . ?
C25 C21 C22 C26 1(2) . . . . ?
Ir1 C21 C22 C26 -121.0(12) . . . . ?
C20 C21 C22 Ir1 -59.8(10) . . . . ?
C25 C21 C22 Ir1 121.8(14) . . . . ?

_refine_diff_density_max         3.204
_refine_diff_density_min         -2.851
_refine_diff_density_rms         0.446



####################################################################### 
# 
# 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_5Br
_database_code_depnum_ccdc_archive 'CCDC 1844241'
_audit_update_record             
;
2018-05-20 deposited with the CCDC.
2018-06-26 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            'C29 H33 Br3 Cl6 F N4 O Rh'
_chemical_formula_weight         1027.93

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'
Cl Cl 0.1484 0.1585 '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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.8662(13)
_cell_length_b                   11.9461(13)
_cell_length_c                   15.5287(17)
_cell_angle_alpha                72.454(2)
_cell_angle_beta                 86.588(2)
_cell_angle_gamma                60.740(2)
_cell_volume                     1820.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6818
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.54

_exptl_crystal_description       stick
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    4.237
_shelx_estimated_absorpt_T_min   0.282
_shelx_estimated_absorpt_T_max   0.516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12432
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.030
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             7740
_reflns_number_gt                6308
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.2000P)²+3.1000P] 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         7740
_refine_ls_number_parameters     411
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0763
_refine_ls_wR_factor_ref         0.2958
_refine_ls_wR_factor_gt          0.2343
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_restrained_S_all      1.241
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.27727(6) 0.77886(6) 0.22811(4) 0.0176(2) Uani 1 1 d . . . . .
Br1 Br 0.28461(9) 0.87502(8) 0.05859(5) 0.0271(3) Uani 1 1 d . . . . .
Br2 Br 0.31088(10) 1.42226(10) -0.09431(6) 0.0359(3) Uani 1 1 d . . . . .
Br3 Br 0.53150(11) 0.73210(11) 0.52964(7) 0.0409(3) Uani 1 1 d . . . . .
Cl1 Cl 0.6591(3) 0.9450(3) 0.24753(19) 0.0434(6) Uani 1 1 d . . . . .
Cl2 Cl 0.7947(3) 0.6012(3) 0.3611(2) 0.0445(6) Uani 1 1 d . . . . .
Cl3 Cl 0.5793(3) 0.2915(2) 0.12519(18) 0.0424(6) Uani 1 1 d . . . . .
Cl4 Cl 0.7516(3) 0.2760(2) 0.30903(18) 0.0420(6) Uani 1 1 d . . . . .
N1 N 0.4644(7) 0.8927(7) 0.2320(5) 0.0231(14) Uani 1 1 d . . . . .
N2 N 0.5471(7) 0.6815(7) 0.3045(4) 0.0240(14) Uani 1 1 d . . . . .
N3 N 0.5204(7) 0.5093(7) 0.2796(4) 0.0213(14) Uani 1 1 d . . . . .
N4 N 0.4143(7) 0.5188(7) 0.1681(5) 0.0227(14) Uani 1 1 d . . . . .
F1 F 0.0822(6) 0.6488(6) 0.0068(4) 0.0406(13) Uani 1 1 d . . . . .
C1 C 0.4366(8) 0.7891(8) 0.2562(5) 0.0207(15) Uani 1 1 d . . . . .
C2 C 0.5891(8) 0.8467(9) 0.2644(6) 0.0244(16) Uani 1 1 d . . . . .
C3 C 0.6416(9) 0.7139(10) 0.3094(6) 0.0286(18) Uani 1 1 d . . . . .
C4 C 0.5562(9) 0.5503(8) 0.3480(5) 0.0265(18) Uani 1 1 d . . . . .
H4A H 0.6460 0.4826 0.3761 0.032 Uiso 1 1 calc R U . . .
H4B H 0.4970 0.5565 0.3963 0.032 Uiso 1 1 calc R U . . .
C5 C 0.4085(9) 0.5895(8) 0.2255(5) 0.0240(17) Uani 1 1 d . . . . .
C6 C 0.5318(9) 0.3990(8) 0.1880(6) 0.0268(18) Uani 1 1 d . . . . .
C7 C 0.6005(9) 0.3915(8) 0.2577(6) 0.0260(17) Uani 1 1 d . . . . .
C8 C 0.3128(9) 0.5582(9) 0.0996(6) 0.0278(18) Uani 1 1 d . . . . .
H8A H 0.3527 0.5354 0.0451 0.033 Uiso 1 1 calc R U . . .
H8B H 0.2549 0.6573 0.0817 0.033 Uiso 1 1 calc R U . . .
C9 C 0.2330(9) 0.4896(8) 0.1321(6) 0.0255(17) Uani 1 1 d . . . . .
C10 C 0.1146(9) 0.5435(9) 0.0846(6) 0.0286(18) Uani 1 1 d . . . . .
C11 C 0.0309(12) 0.4949(11) 0.1110(8) 0.041(2) Uani 1 1 d . . . . .
H11 H -0.0493 0.5344 0.0752 0.050 Uiso 1 1 calc R U . . .
C12 C 0.0628(10) 0.3884(10) 0.1895(7) 0.036(2) Uani 1 1 d . . . . .
H12 H 0.0043 0.3554 0.2094 0.043 Uiso 1 1 calc R U . . .
C13 C 0.1806(10) 0.3310(9) 0.2382(7) 0.0307(19) Uani 1 1 d . . . . .
H13 H 0.2047 0.2556 0.2913 0.037 Uiso 1 1 calc R U . . .
C14 C 0.2669(10) 0.3813(9) 0.2113(6) 0.0295(19) Uani 1 1 d . . . . .
H14 H 0.3473 0.3418 0.2468 0.035 Uiso 1 1 calc R U . . .
C15 C 0.3712(9) 1.0355(8) 0.1852(6) 0.0263(17) Uani 1 1 d . . . . .
H15A H 0.3675 1.0905 0.2230 0.032 Uiso 1 1 calc R U . . .
H15B H 0.2837 1.0459 0.1789 0.032 Uiso 1 1 calc R U . . .
C16 C 0.4058(10) 1.0891(9) 0.0914(6) 0.032(2) Uani 1 1 d . . . . .
H16 H 0.4947 1.0540 0.0811 0.039 Uiso 1 1 calc R U . . .
C17 C 0.3184(10) 1.1803(10) 0.0257(6) 0.033(2) Uani 1 1 d . . . . .
H17 H 0.2295 1.2153 0.0359 0.039 Uiso 1 1 calc R U . . .
C18 C 0.3526(12) 1.2327(10) -0.0659(7) 0.041(2) Uani 1 1 d . . . . .
H18A H 0.3047 1.2259 -0.1123 0.049 Uiso 1 1 calc R U . . .
H18B H 0.4467 1.1758 -0.0687 0.049 Uiso 1 1 calc R U . . .
C19 C 0.1554(6) 0.9027(8) 0.3132(5) 0.0181(15) Uani 1 1 d . . . . .
C20 C 0.1737(10) 0.9897(10) 0.3552(7) 0.033(2) Uani 1 1 d . . . . .
H20A H 0.1146 1.0087 0.4022 0.050 Uiso 1 1 calc R U . . .
H20B H 0.1550 1.0747 0.3086 0.050 Uiso 1 1 calc R U . . .
H20C H 0.2637 0.9430 0.3826 0.050 Uiso 1 1 calc R U . . .
C21 C 0.0818(8) 0.9503(9) 0.2271(5) 0.0245(17) Uani 1 1 d . . . . .
C22 C 0.0648(7) 0.8423(8) 0.2159(5) 0.0196(15) Uani 1 1 d . . . . .
C23 C 0.1302(8) 0.7285(8) 0.2971(5) 0.0205(15) Uani 1 1 d . . . . .
C24 C 0.1862(7) 0.7672(9) 0.3528(5) 0.0197(16) Uani 1 1 d . . . . .
C25 C 0.0151(10) 1.0902(9) 0.1596(7) 0.039(2) Uani 1 1 d . . . . .
H25A H -0.0791 1.1261 0.1558 0.058 Uiso 1 1 calc R U . . .
H25B H 0.0449 1.0864 0.0998 0.058 Uiso 1 1 calc R U . . .
H25C H 0.0360 1.1491 0.1793 0.058 Uiso 1 1 calc R U . . .
C26 C -0.0131(10) 0.8536(11) 0.1389(6) 0.034(2) Uani 1 1 d . . . . .
H26A H 0.0112 0.7630 0.1378 0.051 Uiso 1 1 calc R U . . .
H26B H 0.0039 0.9032 0.0817 0.051 Uiso 1 1 calc R U . . .
H26C H -0.1057 0.9020 0.1466 0.051 Uiso 1 1 calc R U . . .
C27 C 0.1267(10) 0.5997(9) 0.3258(6) 0.031(2) Uani 1 1 d . . . . .
H27A H 0.2051 0.5284 0.3663 0.047 Uiso 1 1 calc R U . . .
H27B H 0.1228 0.5743 0.2721 0.047 Uiso 1 1 calc R U . . .
H27C H 0.0498 0.6116 0.3577 0.047 Uiso 1 1 calc R U . . .
C28 C 0.2490(10) 0.6837(9) 0.4488(5) 0.0305(19) Uani 1 1 d . . . . .
H28A H 0.3214 0.6967 0.4605 0.046 Uiso 1 1 calc R U . . .
H28B H 0.2816 0.5881 0.4566 0.046 Uiso 1 1 calc R U . . .
H28C H 0.1848 0.7123 0.4915 0.046 Uiso 1 1 calc R U . . .
C29 C 0.8107(13) 0.8354(12) 0.4824(8) 0.047(3) Uani 1 1 d . . . . .
H29A H 0.7594 0.8839 0.5249 0.057 Uiso 1 1 calc R U . . .
H29B H 0.7519 0.8251 0.4468 0.057 Uiso 1 1 calc R U . . .
Cl5 Cl 0.8708(3) 0.9320(3) 0.4085(2) 0.0557(7) Uani 1 1 d . . . . .
Cl6 Cl 0.9324(4) 0.6782(4) 0.5437(3) 0.0786(12) Uani 1 1 d . . . . .
O1 O 0.4266(7) 0.0512(8) 0.3866(5) 0.0428(17) 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
Rh1 C1 2.034(8) . ?
Rh1 C5 2.037(9) . ?
Rh1 C24 2.161(7) . ?
Rh1 C19 2.210(7) . ?
Rh1 C21 2.218(8) . ?
Rh1 C23 2.230(8) . ?
Rh1 C22 2.251(7) . ?
Rh1 Br1 2.5502(10) . ?
Br2 C18 1.973(10) . ?
Cl1 C2 1.698(8) . ?
Cl2 C3 1.700(10) . ?
Cl3 C6 1.703(9) . ?
Cl4 C7 1.686(9) . ?
N1 C2 1.368(11) . ?
N1 C1 1.373(10) . ?
N1 C15 1.471(11) . ?
N2 C1 1.350(11) . ?
N2 C3 1.366(11) . ?
N2 C4 1.460(10) . ?
N3 C5 1.339(11) . ?
N3 C7 1.394(10) . ?
N3 C4 1.455(11) . ?
N4 C5 1.379(9) . ?
N4 C6 1.386(11) . ?
N4 C8 1.450(11) . ?
F1 C10 1.363(11) . ?
C2 C3 1.346(13) . ?
C6 C7 1.349(13) . ?
C8 C9 1.508(12) . ?
C9 C10 1.373(12) . ?
C9 C14 1.392(12) . ?
C10 C11 1.365(14) . ?
C11 C12 1.377(16) . ?
C12 C13 1.368(14) . ?
C13 C14 1.408(12) . ?
C15 C16 1.524(11) . ?
C16 C17 1.286(14) . ?
C17 C18 1.491(12) . ?
C19 C24 1.408(12) . ?
C19 C21 1.439(11) . ?
C19 C20 1.482(11) . ?
C21 C22 1.458(12) . ?
C21 C25 1.505(12) . ?
C22 C23 1.446(11) . ?
C22 C26 1.489(11) . ?
C23 C24 1.419(10) . ?
C23 C27 1.487(11) . ?
C24 C28 1.510(11) . ?
C29 Cl6 1.719(13) . ?
C29 Cl5 1.750(11) . ?

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 Rh1 C5 84.6(3) . . ?
C1 Rh1 C24 105.4(3) . . ?
C5 Rh1 C24 109.8(3) . . ?
C1 Rh1 C19 94.3(3) . . ?
C5 Rh1 C19 145.7(3) . . ?
C24 Rh1 C19 37.5(3) . . ?
C1 Rh1 C21 118.9(3) . . ?
C5 Rh1 C21 156.2(3) . . ?
C24 Rh1 C21 62.7(3) . . ?
C19 Rh1 C21 37.9(3) . . ?
C1 Rh1 C23 141.1(3) . . ?
C5 Rh1 C23 96.9(3) . . ?
C24 Rh1 C23 37.7(3) . . ?
C19 Rh1 C23 63.2(3) . . ?
C21 Rh1 C23 62.9(3) . . ?
C1 Rh1 C22 156.5(3) . . ?
C5 Rh1 C22 118.1(3) . . ?
C24 Rh1 C22 63.2(3) . . ?
C19 Rh1 C22 63.8(3) . . ?
C21 Rh1 C22 38.1(3) . . ?
C23 Rh1 C22 37.7(3) . . ?
C1 Rh1 Br1 90.2(2) . . ?
C5 Rh1 Br1 90.5(2) . . ?
C24 Rh1 Br1 155.2(2) . . ?
C19 Rh1 Br1 123.8(2) . . ?
C21 Rh1 Br1 92.9(2) . . ?
C23 Rh1 Br1 128.5(2) . . ?
C22 Rh1 Br1 95.1(2) . . ?
C2 N1 C1 110.3(7) . . ?
C2 N1 C15 124.1(7) . . ?
C1 N1 C15 125.4(7) . . ?
C1 N2 C3 111.9(7) . . ?
C1 N2 C4 121.6(7) . . ?
C3 N2 C4 126.5(8) . . ?
C5 N3 C7 112.9(7) . . ?
C5 N3 C4 121.9(7) . . ?
C7 N3 C4 125.0(7) . . ?
C5 N4 C6 109.5(8) . . ?
C5 N4 C8 126.4(7) . . ?
C6 N4 C8 124.0(7) . . ?
N2 C1 N1 103.9(7) . . ?
N2 C1 Rh1 123.5(5) . . ?
N1 C1 Rh1 132.6(6) . . ?
C3 C2 N1 107.6(7) . . ?
C3 C2 Cl1 128.3(7) . . ?
N1 C2 Cl1 124.1(7) . . ?
C2 C3 N2 106.4(8) . . ?
C2 C3 Cl2 129.3(7) . . ?
N2 C3 Cl2 124.3(7) . . ?
N3 C4 N2 108.8(6) . . ?
N3 C5 N4 104.2(7) . . ?
N3 C5 Rh1 123.8(6) . . ?
N4 C5 Rh1 131.8(7) . . ?
C7 C6 N4 108.6(7) . . ?
C7 C6 Cl3 128.2(7) . . ?
N4 C6 Cl3 123.0(7) . . ?
C6 C7 N3 104.7(8) . . ?
C6 C7 Cl4 131.4(7) . . ?
N3 C7 Cl4 123.9(7) . . ?
N4 C8 C9 112.6(7) . . ?
C10 C9 C14 117.5(8) . . ?
C10 C9 C8 118.1(8) . . ?
C14 C9 C8 124.2(8) . . ?
F1 C10 C11 119.5(9) . . ?
F1 C10 C9 117.4(8) . . ?
C11 C10 C9 123.1(9) . . ?
C10 C11 C12 119.9(11) . . ?
C13 C12 C11 118.7(9) . . ?
C12 C13 C14 121.5(9) . . ?
C9 C14 C13 119.3(9) . . ?
N1 C15 C16 113.1(7) . . ?
C17 C16 C15 122.1(9) . . ?
C16 C17 C18 122.0(10) . . ?
C17 C18 Br2 112.4(7) . . ?
C24 C19 C21 106.4(7) . . ?
C24 C19 C20 128.2(7) . . ?
C21 C19 C20 124.7(8) . . ?
C24 C19 Rh1 69.3(4) . . ?
C21 C19 Rh1 71.3(4) . . ?
C20 C19 Rh1 131.6(5) . . ?
C19 C21 C22 109.0(7) . . ?
C19 C21 C25 129.3(8) . . ?
C22 C21 C25 121.3(8) . . ?
C19 C21 Rh1 70.8(4) . . ?
C22 C21 Rh1 72.2(4) . . ?
C25 C21 Rh1 128.5(6) . . ?
C23 C22 C21 106.1(6) . . ?
C23 C22 C26 128.0(8) . . ?
C21 C22 C26 125.8(8) . . ?
C23 C22 Rh1 70.4(4) . . ?
C21 C22 Rh1 69.7(4) . . ?
C26 C22 Rh1 127.9(6) . . ?
C24 C23 C22 107.6(7) . . ?
C24 C23 C27 124.2(8) . . ?
C22 C23 C27 127.7(8) . . ?
C24 C23 Rh1 68.5(4) . . ?
C22 C23 Rh1 71.9(4) . . ?
C27 C23 Rh1 130.9(6) . . ?
C19 C24 C23 110.9(7) . . ?
C19 C24 C28 123.8(7) . . ?
C23 C24 C28 124.4(7) . . ?
C19 C24 Rh1 73.1(4) . . ?
C23 C24 Rh1 73.8(4) . . ?
C28 C24 Rh1 128.7(6) . . ?
Cl6 C29 Cl5 112.4(7) . . ?

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
C3 N2 C1 N1 -1.2(9) . . . . ?
C4 N2 C1 N1 176.4(7) . . . . ?
C3 N2 C1 Rh1 176.6(5) . . . . ?
C4 N2 C1 Rh1 -5.8(10) . . . . ?
C2 N1 C1 N2 0.7(8) . . . . ?
C15 N1 C1 N2 -174.0(7) . . . . ?
C2 N1 C1 Rh1 -176.8(6) . . . . ?
C15 N1 C1 Rh1 8.4(12) . . . . ?
C1 N1 C2 C3 0.0(9) . . . . ?
C15 N1 C2 C3 174.8(7) . . . . ?
C1 N1 C2 Cl1 179.5(6) . . . . ?
C15 N1 C2 Cl1 -5.6(11) . . . . ?
N1 C2 C3 N2 -0.7(9) . . . . ?
Cl1 C2 C3 N2 179.8(6) . . . . ?
N1 C2 C3 Cl2 177.6(6) . . . . ?
Cl1 C2 C3 Cl2 -1.9(13) . . . . ?
C1 N2 C3 C2 1.2(9) . . . . ?
C4 N2 C3 C2 -176.2(7) . . . . ?
C1 N2 C3 Cl2 -177.2(6) . . . . ?
C4 N2 C3 Cl2 5.4(12) . . . . ?
C5 N3 C4 N2 -53.1(10) . . . . ?
C7 N3 C4 N2 121.0(8) . . . . ?
C1 N2 C4 N3 55.2(9) . . . . ?
C3 N2 C4 N3 -127.6(8) . . . . ?
C7 N3 C5 N4 2.0(8) . . . . ?
C4 N3 C5 N4 176.8(6) . . . . ?
C7 N3 C5 Rh1 -172.8(5) . . . . ?
C4 N3 C5 Rh1 2.0(10) . . . . ?
C6 N4 C5 N3 -1.6(8) . . . . ?
C8 N4 C5 N3 176.0(7) . . . . ?
C6 N4 C5 Rh1 172.6(6) . . . . ?
C8 N4 C5 Rh1 -9.8(12) . . . . ?
C5 N4 C6 C7 0.6(9) . . . . ?
C8 N4 C6 C7 -177.0(7) . . . . ?
C5 N4 C6 Cl3 -174.6(6) . . . . ?
C8 N4 C6 Cl3 7.8(11) . . . . ?
N4 C6 C7 N3 0.6(9) . . . . ?
Cl3 C6 C7 N3 175.5(6) . . . . ?
N4 C6 C7 Cl4 -176.6(7) . . . . ?
Cl3 C6 C7 Cl4 -1.7(13) . . . . ?
C5 N3 C7 C6 -1.7(9) . . . . ?
C4 N3 C7 C6 -176.3(7) . . . . ?
C5 N3 C7 Cl4 175.8(6) . . . . ?
C4 N3 C7 Cl4 1.2(11) . . . . ?
C5 N4 C8 C9 -97.8(9) . . . . ?
C6 N4 C8 C9 79.5(10) . . . . ?
N4 C8 C9 C10 162.8(7) . . . . ?
N4 C8 C9 C14 -12.0(12) . . . . ?
C14 C9 C10 F1 -179.5(8) . . . . ?
C8 C9 C10 F1 5.3(12) . . . . ?
C14 C9 C10 C11 -0.8(13) . . . . ?
C8 C9 C10 C11 -175.9(8) . . . . ?
F1 C10 C11 C12 179.9(9) . . . . ?
C9 C10 C11 C12 1.2(15) . . . . ?
C10 C11 C12 C13 -1.8(15) . . . . ?
C11 C12 C13 C14 2.1(14) . . . . ?
C10 C9 C14 C13 1.0(12) . . . . ?
C8 C9 C14 C13 175.8(8) . . . . ?
C12 C13 C14 C9 -1.7(13) . . . . ?
C2 N1 C15 C16 69.5(10) . . . . ?
C1 N1 C15 C16 -116.4(9) . . . . ?
N1 C15 C16 C17 147.7(9) . . . . ?
C15 C16 C17 C18 179.8(8) . . . . ?
C16 C17 C18 Br2 -111.3(10) . . . . ?
C24 C19 C21 C22 1.6(8) . . . . ?
C20 C19 C21 C22 -169.4(7) . . . . ?
Rh1 C19 C21 C22 62.4(5) . . . . ?
C24 C19 C21 C25 174.7(8) . . . . ?
C20 C19 C21 C25 3.6(13) . . . . ?
Rh1 C19 C21 C25 -124.5(9) . . . . ?
C24 C19 C21 Rh1 -60.8(5) . . . . ?
C20 C19 C21 Rh1 128.2(8) . . . . ?
C19 C21 C22 C23 -0.1(8) . . . . ?
C25 C21 C22 C23 -173.8(7) . . . . ?
Rh1 C21 C22 C23 61.4(5) . . . . ?
C19 C21 C22 C26 175.7(8) . . . . ?
C25 C21 C22 C26 2.0(13) . . . . ?
Rh1 C21 C22 C26 -122.8(8) . . . . ?
C19 C21 C22 Rh1 -61.5(5) . . . . ?
C25 C21 C22 Rh1 124.8(8) . . . . ?
C21 C22 C23 C24 -1.4(8) . . . . ?
C26 C22 C23 C24 -177.1(8) . . . . ?
Rh1 C22 C23 C24 59.5(5) . . . . ?
C21 C22 C23 C27 170.8(8) . . . . ?
C26 C22 C23 C27 -4.9(13) . . . . ?
Rh1 C22 C23 C27 -128.2(8) . . . . ?
C21 C22 C23 Rh1 -61.0(5) . . . . ?
C26 C22 C23 Rh1 123.3(8) . . . . ?
C21 C19 C24 C23 -2.6(8) . . . . ?
C20 C19 C24 C23 168.0(8) . . . . ?
Rh1 C19 C24 C23 -64.7(5) . . . . ?
C21 C19 C24 C28 -172.2(7) . . . . ?
C20 C19 C24 C28 -1.6(12) . . . . ?
Rh1 C19 C24 C28 125.7(7) . . . . ?
C21 C19 C24 Rh1 62.1(5) . . . . ?
C20 C19 C24 Rh1 -127.3(8) . . . . ?
C22 C23 C24 C19 2.5(8) . . . . ?
C27 C23 C24 C19 -170.0(7) . . . . ?
Rh1 C23 C24 C19 64.2(5) . . . . ?
C22 C23 C24 C28 172.1(7) . . . . ?
C27 C23 C24 C28 -0.5(12) . . . . ?
Rh1 C23 C24 C28 -126.2(8) . . . . ?
C22 C23 C24 Rh1 -61.7(5) . . . . ?
C27 C23 C24 Rh1 125.7(8) . . . . ?

_refine_diff_density_max         3.013
_refine_diff_density_min         -3.775
_refine_diff_density_rms         0.415

####################################################################### 
# 
# 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_8Br2
_database_code_depnum_ccdc_archive 'CCDC 1844246'
_audit_update_record             
;
2018-05-20 deposited with the CCDC.
2018-06-26 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            'C58 H64 Br4 Cl20 F2 N8 Rh2'
_chemical_formula_weight         2145.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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'
Cl Cl 0.1484 0.1585 '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                   11.105(3)
_cell_length_b                   11.955(3)
_cell_length_c                   15.826(4)
_cell_angle_alpha                91.337(5)
_cell_angle_beta                 100.502(5)
_cell_angle_gamma                100.203(5)
_cell_volume                     2029.9(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    4767
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      26.95

_exptl_crystal_description       sheet
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.079
_shelx_estimated_absorpt_T_min   0.282
_shelx_estimated_absorpt_T_max   0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.476
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      203(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            14246
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.734
_diffrn_reflns_theta_max         26.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             8773
_reflns_number_gt                6042
_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          
; 
 3 ISOR and 2 DFIX instructions were used to restrain 
 solvents so that there were 20 restraints in the data. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1753P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8773
_refine_ls_number_parameters     402
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0701
_refine_ls_wR_factor_ref         0.2586
_refine_ls_wR_factor_gt          0.2087
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.76039(5) 0.91139(4) 0.74112(3) 0.02540(19) Uani 1 1 d . . . . .
Br1 Br 0.71896(8) 0.80084(7) 0.59759(5) 0.0415(2) Uani 1 1 d . . . . .
Br2 Br 0.85832(9) 0.81836(8) 0.06849(6) 0.0517(3) Uani 1 1 d . . . . .
F1 F 0.3941(7) 0.5114(10) 0.6678(7) 0.130(4) Uani 1 1 d . . . . .
Cl1 Cl 1.2397(2) 1.1003(2) 0.66117(18) 0.0620(7) Uani 1 1 d . . . . .
Cl2 Cl 1.28653(19) 0.9512(2) 0.84775(15) 0.0539(6) Uani 1 1 d . . . . .
Cl3 Cl 1.0395(2) 0.64278(18) 0.96476(14) 0.0491(5) Uani 1 1 d . . . . .
Cl4 Cl 0.7501(3) 0.47138(19) 0.88566(18) 0.0624(7) Uani 1 1 d . . . . .
N1 N 1.0059(6) 1.0156(5) 0.6848(4) 0.0305(13) Uani 1 1 d . . . . .
N2 N 1.0362(6) 0.9269(5) 0.8013(4) 0.0314(13) Uani 1 1 d . . . . .
N3 N 0.9160(5) 0.7732(5) 0.8583(4) 0.0277(12) Uani 1 1 d . . . . .
N4 N 0.7400(6) 0.6694(6) 0.8058(4) 0.0371(15) Uani 1 1 d . . . . .
C1 C 0.9453(6) 0.9518(6) 0.7423(4) 0.0291(15) Uani 1 1 d . . . . .
C2 C 1.1346(8) 1.0228(8) 0.7120(6) 0.045(2) Uani 1 1 d . . . . .
C3 C 1.1526(7) 0.9707(7) 0.7839(5) 0.0401(19) Uani 1 1 d . . . . .
C4 C 1.0100(7) 0.8761(6) 0.8808(4) 0.0306(15) Uani 1 1 d . . . . .
H4A H 1.0862 0.8575 0.9147 0.037 Uiso 1 1 calc R U . . .
H4B H 0.9795 0.9301 0.9155 0.037 Uiso 1 1 calc R U . . .
C5 C 0.8062(6) 0.7734(6) 0.8036(4) 0.0271(14) Uani 1 1 d . . . . .
C6 C 0.8079(8) 0.6040(6) 0.8626(5) 0.0394(18) Uani 1 1 d . . . . .
C7 C 0.9170(7) 0.6689(7) 0.8949(5) 0.0358(17) Uani 1 1 d . . . . .
C8 C 0.6136(8) 0.6247(7) 0.7566(6) 0.0429(19) Uani 1 1 d . . . . .
H8A H 0.5785 0.6878 0.7298 0.052 Uiso 1 1 calc R U . . .
H8B H 0.5605 0.5923 0.7964 0.052 Uiso 1 1 calc R U . . .
C9 C 0.6122(9) 0.5357(7) 0.6884(6) 0.047(2) Uani 1 1 d . . . . .
C10 C 0.4928(11) 0.4792(10) 0.6432(8) 0.071(3) Uani 1 1 d . . . . .
C11 C 0.4781(16) 0.4042(11) 0.5777(9) 0.096(5) Uani 1 1 d . . . . .
H11 H 0.3980 0.3729 0.5471 0.116 Uiso 1 1 calc R U . . .
C12 C 0.5856(17) 0.3713(9) 0.5542(8) 0.095(5) Uani 1 1 d . . . . .
H12 H 0.5764 0.3170 0.5084 0.115 Uiso 1 1 calc R U . . .
C13 C 0.6993(14) 0.4178(9) 0.5971(8) 0.076(4) Uani 1 1 d . . . . .
H13 H 0.7699 0.3933 0.5837 0.091 Uiso 1 1 calc R U . . .
C14 C 0.7133(10) 0.5052(8) 0.6638(7) 0.057(3) Uani 1 1 d . . . . .
H14 H 0.7936 0.5418 0.6909 0.068 Uiso 1 1 calc R U . . .
C15 C 0.9484(9) 1.0514(7) 0.6033(5) 0.0406(19) Uani 1 1 d . . . . .
H15A H 0.9841 1.1311 0.5971 0.049 Uiso 1 1 calc R U . . .
H15B H 0.8589 1.0458 0.6015 0.049 Uiso 1 1 calc R U . . .
C16 C 0.9684(9) 0.9789(8) 0.5305(5) 0.0428(19) Uani 1 1 d . . . . .
H16 H 0.9355 0.9005 0.5271 0.051 Uiso 1 1 calc R U . . .
C17 C 0.7266(7) 1.0274(6) 0.8356(5) 0.0303(15) Uani 1 1 d . . . . .
C18 C 0.7978(8) 1.0620(7) 0.9239(5) 0.0395(18) Uani 1 1 d . . . . .
H18A H 0.7656 1.1234 0.9477 0.059 Uiso 1 1 calc R U . . .
H18B H 0.8851 1.0875 0.9217 0.059 Uiso 1 1 calc R U . . .
H18C H 0.7895 0.9975 0.9599 0.059 Uiso 1 1 calc R U . . .
C19 C 0.7298(7) 1.0904(6) 0.7572(5) 0.0367(17) Uani 1 1 d . . . . .
C20 C 0.6368(8) 1.0326(6) 0.6954(5) 0.0362(18) Uani 1 1 d . . . . .
C21 C 0.5647(7) 0.9397(8) 0.7269(6) 0.046(2) Uani 1 1 d . . . . .
C22 C 0.6172(7) 0.9359(7) 0.8175(5) 0.0410(19) Uani 1 1 d . . . . .
C23 C 0.8232(10) 1.1959(7) 0.7568(6) 0.050(2) Uani 1 1 d . . . . .
H23A H 0.8354 1.2084 0.6983 0.075 Uiso 1 1 calc R U . . .
H23B H 0.9017 1.1880 0.7926 0.075 Uiso 1 1 calc R U . . .
H23C H 0.7937 1.2601 0.7791 0.075 Uiso 1 1 calc R U . . .
C24 C 0.5997(11) 1.0672(9) 0.6052(6) 0.060(3) Uani 1 1 d . . . . .
H24A H 0.6705 1.1151 0.5883 0.090 Uiso 1 1 calc R U . . .
H24B H 0.5321 1.1092 0.6026 0.090 Uiso 1 1 calc R U . . .
H24C H 0.5726 0.9999 0.5664 0.090 Uiso 1 1 calc R U . . .
C25 C 0.4505(8) 0.8661(10) 0.6785(7) 0.062(3) Uani 1 1 d . . . . .
H25A H 0.3851 0.9105 0.6649 0.093 Uiso 1 1 calc R U . . .
H25B H 0.4238 0.8040 0.7132 0.093 Uiso 1 1 calc R U . . .
H25C H 0.4678 0.8355 0.6256 0.093 Uiso 1 1 calc R U . . .
C26 C 0.5694(8) 0.8634(8) 0.8812(6) 0.049(2) Uani 1 1 d . . . . .
H26A H 0.5316 0.9073 0.9179 0.074 Uiso 1 1 calc R U . . .
H26B H 0.6373 0.8345 0.9160 0.074 Uiso 1 1 calc R U . . .
H26C H 0.5074 0.8001 0.8522 0.074 Uiso 1 1 calc R U . . .
C27 C -0.0063(14) 0.6562(14) 0.5746(11) 0.105(5) Uani 1 1 d . . . . .
H27A H -0.0615 0.6936 0.6027 0.126 Uiso 1 1 calc R U . . .
H27B H 0.0002 0.5834 0.6006 0.126 Uiso 1 1 calc R U . . .
Cl5 Cl -0.0655(6) 0.6342(4) 0.4621(4) 0.1415(19) Uani 1 1 d . . . . .
Cl6 Cl 0.1410(5) 0.7428(5) 0.5865(6) 0.205(4) Uani 1 1 d . U . . .
C28 C 0.8239(16) 0.5545(14) 0.1882(15) 0.165(9) Uani 1 1 d D U . . .
H28A H 0.8347 0.6038 0.1405 0.198 Uiso 1 1 calc R U . . .
H28B H 0.7879 0.5952 0.2290 0.198 Uiso 1 1 calc R U . . .
Cl7 Cl 0.9664(6) 0.5350(5) 0.2383(4) 0.153(2) Uani 1 1 d D . . . .
Cl8 Cl 0.7179(8) 0.4324(10) 0.1480(6) 0.256(5) Uani 1 1 d 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
Rh1 C1 2.021(7) . ?
Rh1 C5 2.036(7) . ?
Rh1 C17 2.144(7) . ?
Rh1 C20 2.213(7) . ?
Rh1 C22 2.219(8) . ?
Rh1 C21 2.231(7) . ?
Rh1 C19 2.241(7) . ?
Rh1 Br1 2.5262(10) . ?
F1 C10 1.342(15) . ?
Cl1 C2 1.692(9) . ?
Cl2 C3 1.695(9) . ?
Cl3 C7 1.669(8) . ?
Cl4 C6 1.676(8) . ?
N1 C1 1.391(9) . ?
N1 C2 1.402(10) . ?
N1 C15 1.441(9) . ?
N2 C1 1.325(9) . ?
N2 C3 1.385(10) . ?
N2 C4 1.465(9) . ?
N3 C5 1.361(9) . ?
N3 C7 1.389(10) . ?
N3 C4 1.455(8) . ?
N4 C5 1.333(9) . ?
N4 C6 1.408(11) . ?
N4 C8 1.476(10) . ?
C2 C3 1.310(13) . ?
C6 C7 1.325(12) . ?
C8 C9 1.495(13) . ?
C9 C14 1.358(14) . ?
C9 C10 1.428(13) . ?
C10 C11 1.322(19) . ?
C11 C12 1.43(2) . ?
C12 C13 1.336(19) . ?
C13 C14 1.436(14) . ?
C15 C16 1.498(12) . ?
C16 C16 1.350(17) 2_776 ?
C17 C22 1.463(11) . ?
C17 C19 1.469(11) . ?
C17 C18 1.484(10) . ?
C19 C20 1.360(11) . ?
C19 C23 1.486(12) . ?
C20 C21 1.407(13) . ?
C20 C24 1.500(10) . ?
C21 C22 1.451(12) . ?
C21 C25 1.479(11) . ?
C22 C26 1.458(13) . ?
C27 Cl6 1.749(17) . ?
C27 Cl5 1.779(18) . ?
C28 Cl7 1.694(15) . ?
C28 Cl8 1.732(15) . ?

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 Rh1 C5 83.9(3) . . ?
C1 Rh1 C17 105.0(3) . . ?
C5 Rh1 C17 107.0(3) . . ?
C1 Rh1 C20 120.3(3) . . ?
C5 Rh1 C20 154.9(3) . . ?
C17 Rh1 C20 62.7(3) . . ?
C1 Rh1 C22 142.0(3) . . ?
C5 Rh1 C22 94.7(3) . . ?
C17 Rh1 C22 39.1(3) . . ?
C20 Rh1 C22 62.5(3) . . ?
C1 Rh1 C21 156.9(3) . . ?
C5 Rh1 C21 118.3(3) . . ?
C17 Rh1 C21 64.2(3) . . ?
C20 Rh1 C21 36.9(3) . . ?
C22 Rh1 C21 38.1(3) . . ?
C1 Rh1 C19 96.4(3) . . ?
C5 Rh1 C19 145.1(3) . . ?
C17 Rh1 C19 39.1(3) . . ?
C20 Rh1 C19 35.6(3) . . ?
C22 Rh1 C19 64.0(3) . . ?
C21 Rh1 C19 62.0(3) . . ?
C1 Rh1 Br1 92.57(19) . . ?
C5 Rh1 Br1 90.88(19) . . ?
C17 Rh1 Br1 155.91(19) . . ?
C20 Rh1 Br1 94.26(19) . . ?
C22 Rh1 Br1 125.5(2) . . ?
C21 Rh1 Br1 93.3(2) . . ?
C19 Rh1 Br1 123.8(2) . . ?
C1 N1 C2 108.3(6) . . ?
C1 N1 C15 126.4(7) . . ?
C2 N1 C15 124.5(7) . . ?
C1 N2 C3 111.9(7) . . ?
C1 N2 C4 120.8(6) . . ?
C3 N2 C4 126.5(7) . . ?
C5 N3 C7 111.2(6) . . ?
C5 N3 C4 121.8(6) . . ?
C7 N3 C4 126.6(6) . . ?
C5 N4 C6 110.5(6) . . ?
C5 N4 C8 126.5(7) . . ?
C6 N4 C8 122.9(7) . . ?
N2 C1 N1 104.7(6) . . ?
N2 C1 Rh1 126.8(5) . . ?
N1 C1 Rh1 128.4(5) . . ?
C3 C2 N1 108.1(7) . . ?
C3 C2 Cl1 129.5(7) . . ?
N1 C2 Cl1 122.1(7) . . ?
C2 C3 N2 107.0(7) . . ?
C2 C3 Cl2 130.5(7) . . ?
N2 C3 Cl2 122.5(7) . . ?
N3 C4 N2 108.5(5) . . ?
N4 C5 N3 104.7(6) . . ?
N4 C5 Rh1 130.7(5) . . ?
N3 C5 Rh1 124.5(5) . . ?
C7 C6 N4 107.3(7) . . ?
C7 C6 Cl4 129.1(7) . . ?
N4 C6 Cl4 123.5(6) . . ?
C6 C7 N3 106.3(7) . . ?
C6 C7 Cl3 131.5(7) . . ?
N3 C7 Cl3 122.2(6) . . ?
N4 C8 C9 112.8(7) . . ?
C14 C9 C10 116.9(9) . . ?
C14 C9 C8 126.3(8) . . ?
C10 C9 C8 116.8(10) . . ?
C11 C10 F1 120.9(12) . . ?
C11 C10 C9 123.1(13) . . ?
F1 C10 C9 115.9(10) . . ?
C10 C11 C12 119.1(12) . . ?
C13 C12 C11 120.0(10) . . ?
C12 C13 C14 119.8(13) . . ?
C9 C14 C13 120.9(10) . . ?
N1 C15 C16 110.7(6) . . ?
C16 C16 C15 123.0(11) 2_776 . ?
C22 C17 C19 107.3(6) . . ?
C22 C17 C18 123.0(7) . . ?
C19 C17 C18 128.1(7) . . ?
C22 C17 Rh1 73.2(4) . . ?
C19 C17 Rh1 74.1(4) . . ?
C18 C17 Rh1 129.4(5) . . ?
C20 C19 C17 106.6(7) . . ?
C20 C19 C23 132.6(8) . . ?
C17 C19 C23 120.9(7) . . ?
C20 C19 Rh1 71.1(4) . . ?
C17 C19 Rh1 66.9(4) . . ?
C23 C19 Rh1 126.3(6) . . ?
C19 C20 C21 112.7(7) . . ?
C19 C20 C24 126.2(8) . . ?
C21 C20 C24 120.7(8) . . ?
C19 C20 Rh1 73.3(4) . . ?
C21 C20 Rh1 72.2(4) . . ?
C24 C20 Rh1 128.1(6) . . ?
C20 C21 C22 107.1(7) . . ?
C20 C21 C25 126.2(9) . . ?
C22 C21 C25 126.5(9) . . ?
C20 C21 Rh1 70.9(4) . . ?
C22 C21 Rh1 70.5(4) . . ?
C25 C21 Rh1 127.6(6) . . ?
C21 C22 C26 128.7(8) . . ?
C21 C22 C17 106.0(8) . . ?
C26 C22 C17 125.2(8) . . ?
C21 C22 Rh1 71.4(4) . . ?
C26 C22 Rh1 128.7(6) . . ?
C17 C22 Rh1 67.7(4) . . ?
Cl6 C27 Cl5 106.6(10) . . ?
Cl7 C28 Cl8 116.0(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N2 C1 N1 -0.6(8) . . . . ?
C4 N2 C1 N1 169.8(6) . . . . ?
C3 N2 C1 Rh1 -178.0(5) . . . . ?
C4 N2 C1 Rh1 -7.6(9) . . . . ?
C2 N1 C1 N2 1.8(8) . . . . ?
C15 N1 C1 N2 171.7(6) . . . . ?
C2 N1 C1 Rh1 179.1(5) . . . . ?
C15 N1 C1 Rh1 -11.0(10) . . . . ?
C1 N1 C2 C3 -2.4(9) . . . . ?
C15 N1 C2 C3 -172.6(7) . . . . ?
C1 N1 C2 Cl1 -176.5(6) . . . . ?
C15 N1 C2 Cl1 13.3(11) . . . . ?
N1 C2 C3 N2 1.9(9) . . . . ?
Cl1 C2 C3 N2 175.5(7) . . . . ?
N1 C2 C3 Cl2 -179.7(6) . . . . ?
Cl1 C2 C3 Cl2 -6.1(14) . . . . ?
C1 N2 C3 C2 -0.9(9) . . . . ?
C4 N2 C3 C2 -170.6(7) . . . . ?
C1 N2 C3 Cl2 -179.4(5) . . . . ?
C4 N2 C3 Cl2 10.9(11) . . . . ?
C5 N3 C4 N2 -52.5(9) . . . . ?
C7 N3 C4 N2 135.7(7) . . . . ?
C1 N2 C4 N3 55.0(8) . . . . ?
C3 N2 C4 N3 -136.1(7) . . . . ?
C6 N4 C5 N3 0.6(8) . . . . ?
C8 N4 C5 N3 -179.1(7) . . . . ?
C6 N4 C5 Rh1 -176.1(6) . . . . ?
C8 N4 C5 Rh1 4.3(12) . . . . ?
C7 N3 C5 N4 -0.5(8) . . . . ?
C4 N3 C5 N4 -173.5(6) . . . . ?
C7 N3 C5 Rh1 176.4(5) . . . . ?
C4 N3 C5 Rh1 3.4(9) . . . . ?
C5 N4 C6 C7 -0.4(9) . . . . ?
C8 N4 C6 C7 179.3(7) . . . . ?
C5 N4 C6 Cl4 176.3(6) . . . . ?
C8 N4 C6 Cl4 -4.0(11) . . . . ?
N4 C6 C7 N3 0.0(9) . . . . ?
Cl4 C6 C7 N3 -176.4(6) . . . . ?
N4 C6 C7 Cl3 -179.6(7) . . . . ?
Cl4 C6 C7 Cl3 4.0(14) . . . . ?
C5 N3 C7 C6 0.3(9) . . . . ?
C4 N3 C7 C6 172.9(7) . . . . ?
C5 N3 C7 Cl3 180.0(6) . . . . ?
C4 N3 C7 Cl3 -7.5(11) . . . . ?
C5 N4 C8 C9 110.7(9) . . . . ?
C6 N4 C8 C9 -68.9(10) . . . . ?
N4 C8 C9 C14 -7.8(13) . . . . ?
N4 C8 C9 C10 173.8(8) . . . . ?
C14 C9 C10 C11 -3.1(17) . . . . ?
C8 C9 C10 C11 175.5(11) . . . . ?
C14 C9 C10 F1 -179.4(11) . . . . ?
C8 C9 C10 F1 -0.8(15) . . . . ?
F1 C10 C11 C12 -179.3(13) . . . . ?
C9 C10 C11 C12 5(2) . . . . ?
C10 C11 C12 C13 -1(2) . . . . ?
C11 C12 C13 C14 -3(2) . . . . ?
C10 C9 C14 C13 -1.7(15) . . . . ?
C8 C9 C14 C13 179.9(9) . . . . ?
C12 C13 C14 C9 4.9(18) . . . . ?
C1 N1 C15 C16 -103.1(9) . . . . ?
C2 N1 C15 C16 65.3(10) . . . . ?
N1 C15 C16 C16 -118.2(11) . . . 2_776 ?
C22 C17 C19 C20 -5.8(8) . . . . ?
C18 C17 C19 C20 -171.7(7) . . . . ?
Rh1 C17 C19 C20 60.4(5) . . . . ?
C22 C17 C19 C23 174.2(7) . . . . ?
C18 C17 C19 C23 8.3(12) . . . . ?
Rh1 C17 C19 C23 -119.6(7) . . . . ?
C22 C17 C19 Rh1 -66.2(5) . . . . ?
C18 C17 C19 Rh1 127.9(8) . . . . ?
C17 C19 C20 C21 4.3(9) . . . . ?
C23 C19 C20 C21 -175.7(8) . . . . ?
Rh1 C19 C20 C21 61.9(6) . . . . ?
C17 C19 C20 C24 176.9(8) . . . . ?
C23 C19 C20 C24 -3.1(15) . . . . ?
Rh1 C19 C20 C24 -125.4(9) . . . . ?
C17 C19 C20 Rh1 -57.7(5) . . . . ?
C23 C19 C20 Rh1 122.3(9) . . . . ?
C19 C20 C21 C22 -1.0(9) . . . . ?
C24 C20 C21 C22 -174.1(7) . . . . ?
Rh1 C20 C21 C22 61.6(5) . . . . ?
C19 C20 C21 C25 174.3(8) . . . . ?
C24 C20 C21 C25 1.2(12) . . . . ?
Rh1 C20 C21 C25 -123.1(8) . . . . ?
C19 C20 C21 Rh1 -62.6(6) . . . . ?
C24 C20 C21 Rh1 124.3(8) . . . . ?
C20 C21 C22 C26 173.1(8) . . . . ?
C25 C21 C22 C26 -2.2(14) . . . . ?
Rh1 C21 C22 C26 -125.1(9) . . . . ?
C20 C21 C22 C17 -2.7(8) . . . . ?
C25 C21 C22 C17 -178.0(8) . . . . ?
Rh1 C21 C22 C17 59.1(5) . . . . ?
C20 C21 C22 Rh1 -61.8(5) . . . . ?
C25 C21 C22 Rh1 122.9(8) . . . . ?
C19 C17 C22 C21 5.2(8) . . . . ?
C18 C17 C22 C21 172.0(6) . . . . ?
Rh1 C17 C22 C21 -61.6(5) . . . . ?
C19 C17 C22 C26 -170.8(8) . . . . ?
C18 C17 C22 C26 -4.0(12) . . . . ?
Rh1 C17 C22 C26 122.4(8) . . . . ?
C19 C17 C22 Rh1 66.7(5) . . . . ?
C18 C17 C22 Rh1 -126.5(7) . . . . ?

_refine_diff_density_max         2.347
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.250



####################################################################### 
# 
# 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_11Br2
_database_code_depnum_ccdc_archive 'CCDC 1844247'
_audit_update_record             
;
2018-05-20 deposited with the CCDC.
2018-06-26 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            'C53 H60 Br6 Cl10 F2 Ir2 N8 O3'
_chemical_formula_weight         2113.45

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'
Cl Cl 0.1484 0.1585 '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'
Ir Ir -1.4442 7.9887 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.5068(16)
_cell_length_b                   14.4057(13)
_cell_length_c                   27.924(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.462(2)
_cell_angle_gamma                90
_cell_volume                     7442.3(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8104
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      23.50

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_F_000             4040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    7.201
_shelx_estimated_absorpt_T_min   0.455
_shelx_estimated_absorpt_T_max   0.505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.339
_exptl_absorpt_correction_T_max  0.563
_exptl_absorpt_process_details   ?
_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            52245
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.924
_diffrn_reflns_theta_max         27.197
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             16423
_reflns_number_gt                9606
_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          
; 
 The carbend ligand was disordered and it was divided into 
 two parts (44:56). 10 ISOR, 1 SIMU, 1 DELU and 6 DFIX 
 instructions were used to restrain anions and ligand so 
 that there were 103 restraints in the data. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0731P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16423
_refine_ls_number_parameters     732
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1411
_refine_ls_wR_factor_gt          0.1150
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.41742(2) 0.85996(2) 0.21097(2) 0.04061(10) Uani 1 1 d . . . . .
Ir2 Ir 0.73437(2) 0.89840(2) 0.43472(2) 0.04585(10) Uani 1 1 d . . . . .
Br1 Br 0.53402(5) 0.91217(6) 0.25289(3) 0.0622(3) Uani 1 1 d . . . . .
Br2 Br 0.62928(5) 0.93765(7) 0.37829(3) 0.0664(3) Uani 1 1 d . . . . .
Br3 Br 0.64695(6) 0.68373(9) 0.25652(3) 0.0777(3) Uani 1 1 d . . . . .
Br4 Br 0.51404(6) 0.70465(8) 0.39346(3) 0.0746(3) Uani 1 1 d . . . . .
Br5 Br 0.33004(6) 0.88286(8) 0.03744(4) 0.0743(3) Uani 1 1 d . . . . .
Br6 Br 0.29023(7) 0.53952(9) 0.11897(5) 0.0908(4) Uani 1 1 d . . . . .
Cl1 Cl 0.52962(16) 0.48561(17) 0.23560(9) 0.0797(8) Uani 1 1 d . . . . .
Cl2 Cl 0.49979(14) 0.52848(15) 0.11384(8) 0.0656(6) Uani 1 1 d . . . . .
Cl3 Cl 0.57435(15) 1.02293(18) 0.05329(10) 0.0777(7) Uani 1 1 d . . . . .
Cl4 Cl 0.53170(14) 0.79730(17) 0.02563(8) 0.0672(6) Uani 1 1 d . . . . .
Cl5 Cl 0.6298(2) 0.5164(2) 0.42677(13) 0.1188(13) Uani 1 1 d . . . . .
Cl6 Cl 0.63333(18) 0.5923(2) 0.54476(11) 0.0959(9) Uani 1 1 d . . . . .
Cl7 Cl 0.57877(18) 0.8669(3) 0.60723(10) 0.1056(11) Uani 1 1 d . U . . .
Cl8 Cl 0.52534(15) 1.0745(3) 0.55665(12) 0.1078(12) Uani 1 1 d . U . . .
F1 F 0.5113(5) 1.2196(5) 0.1988(3) 0.132(3) Uani 1 1 d . . . . .
F2 F 0.5604(8) 1.2622(7) 0.4524(4) 0.228(6) Uani 1 1 d . U . . .
N1 N 0.4839(3) 0.6653(4) 0.2327(2) 0.0469(16) Uani 1 1 d . . . . .
N2 N 0.4607(3) 0.6889(4) 0.1578(2) 0.0392(14) Uani 1 1 d . . . . .
N3 N 0.4709(3) 0.8258(4) 0.1115(2) 0.0398(14) Uani 1 1 d . . . . .
N4 N 0.4966(4) 0.9657(4) 0.1301(2) 0.0477(16) Uani 1 1 d . . . . .
N5 N 0.6743(4) 0.6960(5) 0.4213(3) 0.060(2) Uani 1 1 d . . . . .
N6 N 0.6816(3) 0.7394(5) 0.4945(2) 0.0493(17) Uani 1 1 d . . . . .
N7 N 0.6630(4) 0.8839(5) 0.5296(2) 0.0555(19) Uani 1 1 d . . . . .
N8 N 0.6327(4) 1.0156(5) 0.4986(2) 0.0572(19) Uani 1 1 d . . . . .
C1 C 0.4581(4) 0.7303(5) 0.2014(3) 0.0390(17) Uani 1 1 d . . . . .
C2 C 0.5007(5) 0.5837(6) 0.2087(3) 0.056(2) Uani 1 1 d . . . . .
C3 C 0.4875(4) 0.5988(6) 0.1606(3) 0.0469(19) Uani 1 1 d . . . . .
C4 C 0.4364(4) 0.7351(5) 0.1143(3) 0.048(2) Uani 1 1 d . . . . .
H4A H 0.3843 0.7424 0.1142 0.057 Uiso 1 1 calc R U . . .
H4B H 0.4488 0.6980 0.0867 0.057 Uiso 1 1 calc R U . . .
C5 C 0.4631(4) 0.8903(5) 0.1472(3) 0.0456(19) Uani 1 1 d . . . . .
C6 C 0.5260(5) 0.9463(6) 0.0858(3) 0.057(2) Uani 1 1 d . . . . .
C7 C 0.5089(4) 0.8606(6) 0.0745(3) 0.048(2) Uani 1 1 d . . . . .
C8 C 0.5061(5) 1.0534(6) 0.1557(3) 0.061(2) Uani 1 1 d . . . . .
H8A H 0.5571 1.0693 0.1561 0.073 Uiso 1 1 calc R U . . .
H8B H 0.4924 1.0441 0.1887 0.073 Uiso 1 1 calc R U . . .
C9 C 0.4645(5) 1.1338(6) 0.1360(3) 0.058(2) Uani 1 1 d . . . . .
C10 C 0.4684(7) 1.2150(7) 0.1591(5) 0.089(4) Uani 1 1 d . . . . .
C11 C 0.4303(10) 1.2945(10) 0.1462(7) 0.143(7) Uani 1 1 d D . . . .
H11 H 0.4339 1.3476 0.1651 0.172 Uiso 1 1 calc R U . . .
C12 C 0.3873(9) 1.2943(9) 0.1056(7) 0.125(6) Uani 1 1 d D . . . .
H12 H 0.3611 1.3467 0.0964 0.150 Uiso 1 1 calc R U . . .
C13 C 0.3841(7) 1.2145(10) 0.0791(4) 0.109(5) Uani 1 1 d D . . . .
H13 H 0.3578 1.2148 0.0502 0.131 Uiso 1 1 calc R U . . .
C14 C 0.4198(6) 1.1304(7) 0.0939(4) 0.075(3) Uani 1 1 d D . . . .
H14 H 0.4138 1.0756 0.0766 0.090 Uiso 1 1 calc R U . . .
C15 C 0.4962(4) 0.6778(6) 0.2834(3) 0.055(2) Uani 0.43(2) 1 d . . P A 1
H15A H 0.4845 0.6199 0.2992 0.066 Uiso 0.43(2) 1 calc R U P A 1
H15B H 0.4624 0.7242 0.2943 0.066 Uiso 0.43(2) 1 calc R U P A 1
C16 C 0.5771(14) 0.709(2) 0.3014(9) 0.053(5) Uani 0.43(2) 1 d . U P A 1
H16 H 0.5761 0.7763 0.3057 0.063 Uiso 0.43(2) 1 calc R U P A 1
C17 C 0.5933(12) 0.6654(19) 0.3517(7) 0.049(5) Uani 0.43(2) 1 d . U P A 1
H17 H 0.5936 0.5976 0.3491 0.059 Uiso 0.43(2) 1 calc R U P A 1
C18 C 0.6668(5) 0.6987(6) 0.3678(3) 0.059(2) Uani 0.43(2) 1 d . . P A 1
H18A H 0.7035 0.6597 0.3539 0.071 Uiso 0.43(2) 1 calc R U P A 1
H18B H 0.6740 0.7618 0.3566 0.071 Uiso 0.43(2) 1 calc R U P A 1
C15' C 0.4962(4) 0.6778(6) 0.2834(3) 0.055(2) Uani 0.57(2) 1 d D . P A 2
H15C H 0.4647 0.6353 0.2999 0.066 Uiso 0.57(2) 1 calc R U P A 2
H15D H 0.4814 0.7403 0.2915 0.066 Uiso 0.57(2) 1 calc R U P A 2
C16' C 0.5733(8) 0.6633(15) 0.3031(7) 0.053(4) Uani 0.57(2) 1 d D U P A 2
H16' H 0.5770 0.5982 0.3131 0.064 Uiso 0.57(2) 1 calc R U P A 2
C17' C 0.5899(7) 0.7186(15) 0.3445(6) 0.049(4) Uani 0.57(2) 1 d D U P A 2
H17' H 0.5894 0.7837 0.3342 0.059 Uiso 0.57(2) 1 calc R U P A 2
C18' C 0.6668(5) 0.6987(6) 0.3678(3) 0.059(2) Uani 0.57(2) 1 d D . P A 2
H18C H 0.6833 0.6395 0.3556 0.071 Uiso 0.57(2) 1 calc R U P A 2
H18D H 0.6996 0.7458 0.3563 0.071 Uiso 0.57(2) 1 calc R U P A 2
C19 C 0.6927(4) 0.7716(6) 0.4490(3) 0.049(2) Uani 1 1 d . . . . .
C20 C 0.6579(5) 0.6477(7) 0.4945(4) 0.068(3) Uani 1 1 d . . . . .
C21 C 0.6526(6) 0.6232(6) 0.4489(4) 0.071(3) Uani 1 1 d . . . . .
C22 C 0.6981(5) 0.7967(6) 0.5358(3) 0.057(2) Uani 1 1 d . . . . .
H22A H 0.6813 0.7667 0.5646 0.069 Uiso 1 1 calc R U . . .
H22B H 0.7499 0.8057 0.5392 0.069 Uiso 1 1 calc R U . . .
C23 C 0.6740(4) 0.9387(6) 0.4911(3) 0.049(2) Uani 1 1 d . . . . .
C24 C 0.5919(5) 0.9991(8) 0.5383(3) 0.068(3) Uani 1 1 d . . . . .
C25 C 0.6112(5) 0.9180(8) 0.5587(4) 0.069(3) Uani 1 1 d . . . . .
C26 C 0.6326(6) 1.0997(7) 0.4698(4) 0.085(3) Uani 1 1 d . . . . .
H26A H 0.5856 1.1079 0.4542 0.102 Uiso 1 1 calc R U . . .
H26B H 0.6684 1.0946 0.4452 0.102 Uiso 1 1 calc R U . . .
C27 C 0.6495(8) 1.1816(8) 0.5011(4) 0.105(5) Uani 1 1 d . . . . .
C28 C 0.6127(12) 1.2584(14) 0.4905(7) 0.172(7) Uani 1 1 d D U . . .
C29 C 0.6142(12) 1.3417(12) 0.5201(8) 0.178(8) Uani 1 1 d D U . . .
H29 H 0.5832 1.3917 0.5149 0.213 Uiso 1 1 calc R U . . .
C30 C 0.6662(12) 1.3397(13) 0.5570(7) 0.178(8) Uani 1 1 d D U . . .
H30 H 0.6776 1.3946 0.5730 0.213 Uiso 1 1 calc R U . . .
C31 C 0.7011(8) 1.2597(11) 0.5705(6) 0.138(6) Uani 1 1 d D U . . .
H31 H 0.7311 1.2571 0.5976 0.165 Uiso 1 1 calc R U . . .
C32 C 0.6892(6) 1.1828(8) 0.5414(4) 0.080(3) Uani 1 1 d . . . . .
H32 H 0.7109 1.1273 0.5510 0.096 Uiso 1 1 calc R U . . .
C33 C 0.3498(5) 0.8890(6) 0.2760(3) 0.054(2) Uani 1 1 d . . . . .
C34 C 0.3773(6) 0.8891(8) 0.3273(3) 0.083(3) Uani 1 1 d . . . . .
H34A H 0.3877 0.8266 0.3372 0.125 Uiso 1 1 calc R U . . .
H34B H 0.3412 0.9151 0.3474 0.125 Uiso 1 1 calc R U . . .
H34C H 0.4206 0.9257 0.3299 0.125 Uiso 1 1 calc R U . . .
C35 C 0.8416(4) 0.8442(7) 0.4134(3) 0.058(2) Uani 1 1 d . . . . .
C36 C 0.8626(6) 0.7455(7) 0.4100(4) 0.091(4) Uani 1 1 d . . . . .
H36A H 0.8397 0.7184 0.3821 0.136 Uiso 1 1 calc R U . . .
H36B H 0.8477 0.7131 0.4381 0.136 Uiso 1 1 calc R U . . .
H36C H 0.9141 0.7410 0.4075 0.136 Uiso 1 1 calc R U . . .
C37 C 0.3510(5) 0.9697(6) 0.2452(3) 0.055(2) Uani 1 1 d . . . . .
C38 C 0.3169(4) 0.9446(6) 0.2004(3) 0.051(2) Uani 1 1 d . . . . .
C39 C 0.3011(4) 0.8459(6) 0.2022(3) 0.054(2) Uani 1 1 d . . . . .
C40 C 0.3198(5) 0.8140(6) 0.2499(3) 0.060(2) Uani 1 1 d . . . . .
C41 C 0.3755(6) 1.0666(7) 0.2613(4) 0.077(3) Uani 1 1 d . . . . .
H41A H 0.3661 1.1102 0.2358 0.116 Uiso 1 1 calc R U . . .
H41B H 0.4263 1.0657 0.2690 0.116 Uiso 1 1 calc R U . . .
H41C H 0.3494 1.0848 0.2890 0.116 Uiso 1 1 calc R U . . .
C42 C 0.2960(5) 1.0086(7) 0.1594(3) 0.069(3) Uani 1 1 d . . . . .
H42A H 0.2452 1.0218 0.1602 0.103 Uiso 1 1 calc R U . . .
H42B H 0.3068 0.9791 0.1296 0.103 Uiso 1 1 calc R U . . .
H42C H 0.3228 1.0654 0.1623 0.103 Uiso 1 1 calc R U . . .
C43 C 0.2560(5) 0.7964(8) 0.1642(4) 0.084(3) Uani 1 1 d . . . . .
H43A H 0.2720 0.7332 0.1616 0.126 Uiso 1 1 calc R U . . .
H43B H 0.2611 0.8271 0.1340 0.126 Uiso 1 1 calc R U . . .
H43C H 0.2061 0.7973 0.1729 0.126 Uiso 1 1 calc R U . . .
C44 C 0.3029(6) 0.7184(8) 0.2688(5) 0.099(4) Uani 1 1 d . . . . .
H44A H 0.3251 0.7108 0.3000 0.148 Uiso 1 1 calc R U . . .
H44B H 0.3213 0.6724 0.2475 0.148 Uiso 1 1 calc R U . . .
H44C H 0.2515 0.7113 0.2710 0.148 Uiso 1 1 calc R U . . .
C45 C 0.8147(5) 0.9030(7) 0.3762(3) 0.065(3) Uani 1 1 d . . . . .
C46 C 0.8078(5) 0.9970(7) 0.3965(3) 0.065(3) Uani 1 1 d . . . . .
C47 C 0.8291(5) 0.9937(7) 0.4447(3) 0.059(2) Uani 1 1 d . . . . .
C48 C 0.8482(5) 0.8999(7) 0.4565(3) 0.058(2) Uani 1 1 d . . . . .
C49 C 0.8041(7) 0.8762(10) 0.3232(4) 0.110(5) Uani 1 1 d . . . . .
H49A H 0.8167 0.8121 0.3190 0.164 Uiso 1 1 calc R U . . .
H49B H 0.8346 0.9143 0.3039 0.164 Uiso 1 1 calc R U . . .
H49C H 0.7545 0.8856 0.3135 0.164 Uiso 1 1 calc R U . . .
C50 C 0.7879(6) 1.0776(8) 0.3650(4) 0.104(4) Uani 1 1 d . . . . .
H50A H 0.7766 1.1302 0.3845 0.156 Uiso 1 1 calc R U . . .
H50B H 0.7466 1.0616 0.3452 0.156 Uiso 1 1 calc R U . . .
H50C H 0.8278 1.0926 0.3451 0.156 Uiso 1 1 calc R U . . .
C51 C 0.8369(6) 1.0704(8) 0.4804(5) 0.106(4) Uani 1 1 d . . . . .
H51A H 0.8284 1.1288 0.4647 0.159 Uiso 1 1 calc R U . . .
H51B H 0.8849 1.0696 0.4942 0.159 Uiso 1 1 calc R U . . .
H51C H 0.8025 1.0621 0.5051 0.159 Uiso 1 1 calc R U . . .
C52 C 0.8838(5) 0.8709(7) 0.5026(3) 0.069(3) Uani 1 1 d . . . . .
H52A H 0.9347 0.8829 0.5015 0.103 Uiso 1 1 calc R U . . .
H52B H 0.8759 0.8057 0.5075 0.103 Uiso 1 1 calc R U . . .
H52C H 0.8635 0.9052 0.5285 0.103 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C1 2.034(7) . ?
Ir1 C5 2.038(8) . ?
Ir1 C39 2.169(8) . ?
Ir1 C37 2.232(8) . ?
Ir1 C40 2.233(9) . ?
Ir1 C38 2.238(7) . ?
Ir1 C33 2.270(8) . ?
Ir1 Br1 2.5423(9) . ?
Ir2 C19 2.026(9) . ?
Ir2 C23 2.039(8) . ?
Ir2 C48 2.178(9) . ?
Ir2 C35 2.228(8) . ?
Ir2 C45 2.238(9) . ?
Ir2 C47 2.239(9) . ?
Ir2 C46 2.253(9) . ?
Ir2 Br2 2.5356(9) . ?
Br3 C16 1.86(3) . ?
Br3 C16' 1.93(2) . ?
Br4 C17 1.98(2) . ?
Br4 C17' 1.994(17) . ?
Cl1 C2 1.681(8) . ?
Cl2 C3 1.672(8) . ?
Cl3 C6 1.698(9) . ?
Cl4 C7 1.704(8) . ?
Cl5 C21 1.707(9) . ?
Cl6 C20 1.687(10) . ?
Cl7 C25 1.668(11) . ?
Cl8 C24 1.729(9) . ?
F1 C10 1.349(14) . ?
F2 C28 1.42(2) . ?
N1 C1 1.358(9) . ?
N1 C2 1.393(10) . ?
N1 C15' 1.439(10) . ?
N1 C15 1.439(10) . ?
N2 C1 1.359(9) . ?
N2 C3 1.391(9) . ?
N2 C4 1.446(9) . ?
N3 C7 1.360(10) . ?
N3 C5 1.372(9) . ?
N3 C4 1.458(9) . ?
N4 C5 1.345(10) . ?
N4 C6 1.394(11) . ?
N4 C8 1.460(10) . ?
N5 C21 1.368(12) . ?
N5 C19 1.374(10) . ?
N5 C18 1.499(10) . ?
N5 C18' 1.499(10) . ?
N6 C19 1.371(10) . ?
N6 C20 1.391(11) . ?
N6 C22 1.447(10) . ?
N7 C23 1.352(11) . ?
N7 C25 1.365(12) . ?
N7 C22 1.422(11) . ?
N8 C23 1.366(10) . ?
N8 C24 1.378(11) . ?
N8 C26 1.454(12) . ?
C2 C3 1.376(11) . ?
C6 C7 1.311(11) . ?
C8 C9 1.488(12) . ?
C9 C10 1.338(13) . ?
C9 C14 1.421(13) . ?
C10 C11 1.387(18) . ?
C11 C12 1.369(15) . ?
C12 C13 1.369(18) . ?
C13 C14 1.436(12) . ?
C15 C16 1.63(3) . ?
C16 C17 1.56(4) . ?
C17 C18 1.50(2) . ?
C15' C16' 1.531(14) . ?
C16' C17' 1.43(3) . ?
C17' C18' 1.576(13) . ?
C20 C21 1.323(13) . ?
C24 C25 1.343(14) . ?
C26 C27 1.495(15) . ?
C27 C28 1.33(2) . ?
C27 C32 1.330(15) . ?
C28 C29 1.456(15) . ?
C29 C30 1.39(2) . ?
C30 C31 1.369(15) . ?
C31 C32 1.388(15) . ?
C33 C40 1.409(12) . ?
C33 C37 1.445(12) . ?
C33 C34 1.507(12) . ?
C35 C45 1.421(12) . ?
C35 C48 1.448(12) . ?
C35 C36 1.477(13) . ?
C37 C38 1.433(11) . ?
C37 C41 1.532(12) . ?
C38 C39 1.452(12) . ?
C38 C42 1.514(11) . ?
C39 C40 1.444(12) . ?
C39 C43 1.513(12) . ?
C40 C44 1.511(13) . ?
C45 C46 1.475(14) . ?
C45 C49 1.539(13) . ?
C46 C47 1.396(12) . ?
C46 C50 1.496(12) . ?
C47 C48 1.433(12) . ?
C47 C51 1.491(14) . ?
C48 C52 1.490(12) . ?

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 Ir1 C5 85.4(3) . . ?
C1 Ir1 C39 105.6(3) . . ?
C5 Ir1 C39 110.7(3) . . ?
C1 Ir1 C37 156.3(3) . . ?
C5 Ir1 C37 117.9(3) . . ?
C39 Ir1 C37 63.8(3) . . ?
C1 Ir1 C40 95.7(3) . . ?
C5 Ir1 C40 148.0(3) . . ?
C39 Ir1 C40 38.3(3) . . ?
C37 Ir1 C40 62.6(3) . . ?
C1 Ir1 C38 142.4(3) . . ?
C5 Ir1 C38 97.5(3) . . ?
C39 Ir1 C38 38.4(3) . . ?
C37 Ir1 C38 37.4(3) . . ?
C40 Ir1 C38 62.9(3) . . ?
C1 Ir1 C33 119.2(3) . . ?
C5 Ir1 C33 155.3(3) . . ?
C39 Ir1 C33 62.8(3) . . ?
C37 Ir1 C33 37.4(3) . . ?
C40 Ir1 C33 36.5(3) . . ?
C38 Ir1 C33 62.0(3) . . ?
C1 Ir1 Br1 91.1(2) . . ?
C5 Ir1 Br1 88.5(2) . . ?
C39 Ir1 Br1 155.2(2) . . ?
C37 Ir1 Br1 93.6(2) . . ?
C40 Ir1 Br1 123.5(2) . . ?
C38 Ir1 Br1 126.3(2) . . ?
C33 Ir1 Br1 93.2(2) . . ?
C19 Ir2 C23 83.4(3) . . ?
C19 Ir2 C48 108.9(3) . . ?
C23 Ir2 C48 109.1(3) . . ?
C19 Ir2 C35 94.7(3) . . ?
C23 Ir2 C35 144.6(3) . . ?
C48 Ir2 C35 38.3(3) . . ?
C19 Ir2 C45 115.7(4) . . ?
C23 Ir2 C45 160.6(4) . . ?
C48 Ir2 C45 63.1(3) . . ?
C35 Ir2 C45 37.1(3) . . ?
C19 Ir2 C47 146.0(3) . . ?
C23 Ir2 C47 99.9(3) . . ?
C48 Ir2 C47 37.8(3) . . ?
C35 Ir2 C47 63.1(3) . . ?
C45 Ir2 C47 62.6(3) . . ?
C19 Ir2 C46 154.0(4) . . ?
C23 Ir2 C46 122.4(4) . . ?
C48 Ir2 C46 62.3(3) . . ?
C35 Ir2 C46 62.8(3) . . ?
C45 Ir2 C46 38.3(4) . . ?
C47 Ir2 C46 36.2(3) . . ?
C19 Ir2 Br2 91.9(2) . . ?
C23 Ir2 Br2 89.4(2) . . ?
C48 Ir2 Br2 153.2(2) . . ?
C35 Ir2 Br2 125.9(2) . . ?
C45 Ir2 Br2 93.1(2) . . ?
C47 Ir2 Br2 121.8(2) . . ?
C46 Ir2 Br2 91.5(2) . . ?
C1 N1 C2 110.6(6) . . ?
C1 N1 C15' 126.1(7) . . ?
C2 N1 C15' 123.2(7) . . ?
C1 N1 C15 126.1(7) . . ?
C2 N1 C15 123.2(7) . . ?
C1 N2 C3 112.3(6) . . ?
C1 N2 C4 122.3(6) . . ?
C3 N2 C4 125.4(6) . . ?
C7 N3 C5 111.6(7) . . ?
C7 N3 C4 127.3(7) . . ?
C5 N3 C4 120.9(7) . . ?
C5 N4 C6 110.3(7) . . ?
C5 N4 C8 125.2(7) . . ?
C6 N4 C8 124.3(7) . . ?
C21 N5 C19 111.3(7) . . ?
C21 N5 C18 124.1(8) . . ?
C19 N5 C18 123.8(7) . . ?
C21 N5 C18' 124.1(8) . . ?
C19 N5 C18' 123.8(7) . . ?
C19 N6 C20 112.2(7) . . ?
C19 N6 C22 120.8(7) . . ?
C20 N6 C22 126.9(7) . . ?
C23 N7 C25 112.6(8) . . ?
C23 N7 C22 122.4(7) . . ?
C25 N7 C22 124.8(8) . . ?
C23 N8 C24 107.7(8) . . ?
C23 N8 C26 125.7(8) . . ?
C24 N8 C26 126.6(8) . . ?
N1 C1 N2 104.7(6) . . ?
N1 C1 Ir1 132.4(5) . . ?
N2 C1 Ir1 122.8(5) . . ?
C3 C2 N1 107.4(7) . . ?
C3 C2 Cl1 128.1(7) . . ?
N1 C2 Cl1 124.5(7) . . ?
C2 C3 N2 104.9(7) . . ?
C2 C3 Cl2 129.9(7) . . ?
N2 C3 Cl2 125.2(6) . . ?
N2 C4 N3 109.3(6) . . ?
N4 C5 N3 103.4(7) . . ?
N4 C5 Ir1 133.5(6) . . ?
N3 C5 Ir1 122.9(6) . . ?
C7 C6 N4 107.7(7) . . ?
C7 C6 Cl3 127.7(7) . . ?
N4 C6 Cl3 124.6(6) . . ?
C6 C7 N3 107.0(7) . . ?
C6 C7 Cl4 129.3(7) . . ?
N3 C7 Cl4 123.7(6) . . ?
N4 C8 C9 115.9(7) . . ?
C10 C9 C14 116.9(10) . . ?
C10 C9 C8 118.7(9) . . ?
C14 C9 C8 124.4(8) . . ?
C9 C10 F1 117.6(11) . . ?
C9 C10 C11 125.2(14) . . ?
F1 C10 C11 117.2(12) . . ?
C12 C11 C10 119.6(14) . . ?
C13 C12 C11 117.8(14) . . ?
C12 C13 C14 122.7(12) . . ?
C9 C14 C13 117.6(10) . . ?
N1 C15 C16 117.3(11) . . ?
C17 C16 C15 109(2) . . ?
C17 C16 Br3 114.1(18) . . ?
C15 C16 Br3 112.8(15) . . ?
C18 C17 C16 107(2) . . ?
C18 C17 Br4 114.4(13) . . ?
C16 C17 Br4 106.7(17) . . ?
N5 C18 C17 110.5(10) . . ?
N1 C15' C16' 117.4(10) . . ?
C17' C16' C15' 113.2(15) . . ?
C17' C16' Br3 108.6(14) . . ?
C15' C16' Br3 113.8(11) . . ?
C16' C17' C18' 113.9(13) . . ?
C16' C17' Br4 110.9(14) . . ?
C18' C17' Br4 110.1(10) . . ?
N5 C18' C17' 118.4(9) . . ?
N6 C19 N5 102.2(7) . . ?
N6 C19 Ir2 123.7(6) . . ?
N5 C19 Ir2 133.9(6) . . ?
C21 C20 N6 105.6(9) . . ?
C21 C20 Cl6 131.2(9) . . ?
N6 C20 Cl6 122.9(8) . . ?
C20 C21 N5 108.7(8) . . ?
C20 C21 Cl5 127.0(8) . . ?
N5 C21 Cl5 124.1(7) . . ?
N7 C22 N6 108.7(6) . . ?
N7 C23 N8 104.8(7) . . ?
N7 C23 Ir2 123.0(6) . . ?
N8 C23 Ir2 132.0(6) . . ?
C25 C24 N8 110.2(8) . . ?
C25 C24 Cl8 127.2(8) . . ?
N8 C24 Cl8 122.6(9) . . ?
C24 C25 N7 104.2(9) . . ?
C24 C25 Cl7 129.1(8) . . ?
N7 C25 Cl7 126.7(9) . . ?
N8 C26 C27 109.7(8) . . ?
C28 C27 C32 116.5(13) . . ?
C28 C27 C26 115.5(13) . . ?
C32 C27 C26 127.4(10) . . ?
C27 C28 F2 122.2(15) . . ?
C27 C28 C29 124.0(18) . . ?
F2 C28 C29 113.3(18) . . ?
C30 C29 C28 113.9(18) . . ?
C31 C30 C29 122.2(17) . . ?
C30 C31 C32 116.4(15) . . ?
C27 C32 C31 125.5(13) . . ?
C40 C33 C37 108.7(7) . . ?
C40 C33 C34 127.6(9) . . ?
C37 C33 C34 123.6(8) . . ?
C40 C33 Ir1 70.3(5) . . ?
C37 C33 Ir1 69.9(5) . . ?
C34 C33 Ir1 125.5(7) . . ?
C45 C35 C48 107.3(8) . . ?
C45 C35 C36 127.8(9) . . ?
C48 C35 C36 124.8(9) . . ?
C45 C35 Ir2 71.8(5) . . ?
C48 C35 Ir2 69.0(5) . . ?
C36 C35 Ir2 126.3(7) . . ?
C38 C37 C33 107.6(8) . . ?
C38 C37 C41 127.2(8) . . ?
C33 C37 C41 124.6(8) . . ?
C38 C37 Ir1 71.5(5) . . ?
C33 C37 Ir1 72.7(5) . . ?
C41 C37 Ir1 127.5(6) . . ?
C37 C38 C39 107.6(7) . . ?
C37 C38 C42 127.3(8) . . ?
C39 C38 C42 125.0(8) . . ?
C37 C38 Ir1 71.1(4) . . ?
C39 C38 Ir1 68.2(4) . . ?
C42 C38 Ir1 128.8(6) . . ?
C40 C39 C38 107.4(7) . . ?
C40 C39 C43 127.7(9) . . ?
C38 C39 C43 123.1(8) . . ?
C40 C39 Ir1 73.3(5) . . ?
C38 C39 Ir1 73.3(5) . . ?
C43 C39 Ir1 130.7(7) . . ?
C33 C40 C39 108.3(8) . . ?
C33 C40 C44 126.9(9) . . ?
C39 C40 C44 124.5(9) . . ?
C33 C40 Ir1 73.2(5) . . ?
C39 C40 Ir1 68.5(5) . . ?
C44 C40 Ir1 128.2(7) . . ?
C35 C45 C46 107.4(8) . . ?
C35 C45 C49 126.1(10) . . ?
C46 C45 C49 126.1(9) . . ?
C35 C45 Ir2 71.1(5) . . ?
C46 C45 Ir2 71.4(5) . . ?
C49 C45 Ir2 128.7(7) . . ?
C47 C46 C45 108.3(8) . . ?
C47 C46 C50 130.7(10) . . ?
C45 C46 C50 120.7(9) . . ?
C47 C46 Ir2 71.4(5) . . ?
C45 C46 Ir2 70.3(5) . . ?
C50 C46 Ir2 128.7(7) . . ?
C46 C47 C48 108.3(8) . . ?
C46 C47 C51 129.8(10) . . ?
C48 C47 C51 121.8(9) . . ?
C46 C47 Ir2 72.4(6) . . ?
C48 C47 Ir2 68.8(5) . . ?
C51 C47 Ir2 126.9(7) . . ?
C47 C48 C35 108.5(8) . . ?
C47 C48 C52 124.3(9) . . ?
C35 C48 C52 126.0(9) . . ?
C47 C48 Ir2 73.4(5) . . ?
C35 C48 Ir2 72.7(5) . . ?
C52 C48 Ir2 129.8(7) . . ?

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
C2 N1 C1 N2 -1.3(9) . . . . ?
C15' N1 C1 N2 175.9(7) . . . . ?
C15 N1 C1 N2 175.9(7) . . . . ?
C2 N1 C1 Ir1 175.4(6) . . . . ?
C15' N1 C1 Ir1 -7.4(12) . . . . ?
C15 N1 C1 Ir1 -7.4(12) . . . . ?
C3 N2 C1 N1 0.0(8) . . . . ?
C4 N2 C1 N1 178.9(7) . . . . ?
C3 N2 C1 Ir1 -177.1(5) . . . . ?
C4 N2 C1 Ir1 1.8(10) . . . . ?
C1 N1 C2 C3 2.1(10) . . . . ?
C15' N1 C2 C3 -175.1(7) . . . . ?
C15 N1 C2 C3 -175.1(7) . . . . ?
C1 N1 C2 Cl1 -176.4(6) . . . . ?
C15' N1 C2 Cl1 6.3(12) . . . . ?
C15 N1 C2 Cl1 6.3(12) . . . . ?
N1 C2 C3 N2 -2.0(9) . . . . ?
Cl1 C2 C3 N2 176.5(7) . . . . ?
N1 C2 C3 Cl2 177.9(7) . . . . ?
Cl1 C2 C3 Cl2 -3.7(14) . . . . ?
C1 N2 C3 C2 1.3(9) . . . . ?
C4 N2 C3 C2 -177.6(7) . . . . ?
C1 N2 C3 Cl2 -178.6(6) . . . . ?
C4 N2 C3 Cl2 2.5(11) . . . . ?
C1 N2 C4 N3 51.5(9) . . . . ?
C3 N2 C4 N3 -129.7(7) . . . . ?
C7 N3 C4 N2 127.0(8) . . . . ?
C5 N3 C4 N2 -57.8(9) . . . . ?
C6 N4 C5 N3 -1.7(9) . . . . ?
C8 N4 C5 N3 -177.4(7) . . . . ?
C6 N4 C5 Ir1 172.7(6) . . . . ?
C8 N4 C5 Ir1 -3.0(12) . . . . ?
C7 N3 C5 N4 1.0(8) . . . . ?
C4 N3 C5 N4 -174.9(6) . . . . ?
C7 N3 C5 Ir1 -174.2(5) . . . . ?
C4 N3 C5 Ir1 10.0(9) . . . . ?
C5 N4 C6 C7 1.9(10) . . . . ?
C8 N4 C6 C7 177.6(7) . . . . ?
C5 N4 C6 Cl3 -178.4(6) . . . . ?
C8 N4 C6 Cl3 -2.7(12) . . . . ?
N4 C6 C7 N3 -1.2(9) . . . . ?
Cl3 C6 C7 N3 179.1(7) . . . . ?
N4 C6 C7 Cl4 -177.9(6) . . . . ?
Cl3 C6 C7 Cl4 2.4(14) . . . . ?
C5 N3 C7 C6 0.2(9) . . . . ?
C4 N3 C7 C6 175.7(7) . . . . ?
C5 N3 C7 Cl4 177.1(6) . . . . ?
C4 N3 C7 Cl4 -7.3(11) . . . . ?
C5 N4 C8 C9 -111.4(9) . . . . ?
C6 N4 C8 C9 73.5(11) . . . . ?
N4 C8 C9 C10 177.0(9) . . . . ?
N4 C8 C9 C14 -2.4(14) . . . . ?
C14 C9 C10 F1 -179.2(10) . . . . ?
C8 C9 C10 F1 1.4(16) . . . . ?
C14 C9 C10 C11 2.4(19) . . . . ?
C8 C9 C10 C11 -177.0(12) . . . . ?
C9 C10 C11 C12 -3(2) . . . . ?
F1 C10 C11 C12 178.4(14) . . . . ?
C10 C11 C12 C13 0(3) . . . . ?
C11 C12 C13 C14 4(2) . . . . ?
C10 C9 C14 C13 1.7(16) . . . . ?
C8 C9 C14 C13 -179.0(10) . . . . ?
C12 C13 C14 C9 -5.2(19) . . . . ?
C1 N1 C15 C16 -93.5(14) . . . . ?
C2 N1 C15 C16 83.3(15) . . . . ?
N1 C15 C16 C17 -147.6(16) . . . . ?
N1 C15 C16 Br3 -20(2) . . . . ?
C15 C16 C17 C18 -177.8(13) . . . . ?
Br3 C16 C17 C18 55(3) . . . . ?
C15 C16 C17 Br4 -55(2) . . . . ?
Br3 C16 C17 Br4 178.1(11) . . . . ?
C21 N5 C18 C17 44.8(15) . . . . ?
C19 N5 C18 C17 -124.2(14) . . . . ?
C16 C17 C18 N5 155.9(16) . . . . ?
Br4 C17 C18 N5 37.9(17) . . . . ?
C1 N1 C15' C16' -120.4(12) . . . . ?
C2 N1 C15' C16' 56.4(14) . . . . ?
N1 C15' C16' C17' 150.2(16) . . . . ?
N1 C15' C16' Br3 25.5(17) . . . . ?
C15' C16' C17' C18' 175.3(11) . . . . ?
Br3 C16' C17' C18' -57(2) . . . . ?
C15' C16' C17' Br4 51(2) . . . . ?
Br3 C16' C17' Br4 178.0(7) . . . . ?
C21 N5 C18' C17' 76.4(14) . . . . ?
C19 N5 C18' C17' -92.5(13) . . . . ?
C16' C17' C18' N5 -139.5(16) . . . . ?
Br4 C17' C18' N5 -14.2(16) . . . . ?
C20 N6 C19 N5 0.4(9) . . . . ?
C22 N6 C19 N5 177.1(7) . . . . ?
C20 N6 C19 Ir2 -175.2(6) . . . . ?
C22 N6 C19 Ir2 1.4(10) . . . . ?
C21 N5 C19 N6 0.7(10) . . . . ?
C18 N5 C19 N6 170.9(7) . . . . ?
C18' N5 C19 N6 170.9(7) . . . . ?
C21 N5 C19 Ir2 175.7(7) . . . . ?
C18 N5 C19 Ir2 -14.1(13) . . . . ?
C18' N5 C19 Ir2 -14.1(13) . . . . ?
C19 N6 C20 C21 -1.4(11) . . . . ?
C22 N6 C20 C21 -177.8(9) . . . . ?
C19 N6 C20 Cl6 -174.9(7) . . . . ?
C22 N6 C20 Cl6 8.7(13) . . . . ?
N6 C20 C21 N5 1.8(12) . . . . ?
Cl6 C20 C21 N5 174.5(8) . . . . ?
N6 C20 C21 Cl5 176.8(8) . . . . ?
Cl6 C20 C21 Cl5 -10.5(18) . . . . ?
C19 N5 C21 C20 -1.6(12) . . . . ?
C18 N5 C21 C20 -171.8(8) . . . . ?
C18' N5 C21 C20 -171.8(8) . . . . ?
C19 N5 C21 Cl5 -176.8(7) . . . . ?
C18 N5 C21 Cl5 13.1(14) . . . . ?
C18' N5 C21 Cl5 13.1(14) . . . . ?
C23 N7 C22 N6 -56.6(10) . . . . ?
C25 N7 C22 N6 117.7(9) . . . . ?
C19 N6 C22 N7 52.3(10) . . . . ?
C20 N6 C22 N7 -131.6(8) . . . . ?
C25 N7 C23 N8 6.2(9) . . . . ?
C22 N7 C23 N8 -178.8(7) . . . . ?
C25 N7 C23 Ir2 -169.2(6) . . . . ?
C22 N7 C23 Ir2 5.8(11) . . . . ?
C24 N8 C23 N7 -7.1(9) . . . . ?
C26 N8 C23 N7 172.5(8) . . . . ?
C24 N8 C23 Ir2 167.7(6) . . . . ?
C26 N8 C23 Ir2 -12.7(13) . . . . ?
C23 N8 C24 C25 5.8(10) . . . . ?
C26 N8 C24 C25 -173.8(9) . . . . ?
C23 N8 C24 Cl8 -173.3(6) . . . . ?
C26 N8 C24 Cl8 7.1(12) . . . . ?
N8 C24 C25 N7 -1.9(10) . . . . ?
Cl8 C24 C25 N7 177.2(6) . . . . ?
N8 C24 C25 Cl7 179.8(7) . . . . ?
Cl8 C24 C25 Cl7 -1.1(14) . . . . ?
C23 N7 C25 C24 -2.8(10) . . . . ?
C22 N7 C25 C24 -177.6(8) . . . . ?
C23 N7 C25 Cl7 175.6(7) . . . . ?
C22 N7 C25 Cl7 0.8(13) . . . . ?
C23 N8 C26 C27 -123.6(10) . . . . ?
C24 N8 C26 C27 55.9(13) . . . . ?
N8 C26 C27 C28 -141.4(15) . . . . ?
N8 C26 C27 C32 28.8(19) . . . . ?
C32 C27 C28 F2 -170.9(17) . . . . ?
C26 C27 C28 F2 0(3) . . . . ?
C32 C27 C28 C29 0(3) . . . . ?
C26 C27 C28 C29 171.8(19) . . . . ?
C27 C28 C29 C30 9(3) . . . . ?
F2 C28 C29 C30 -178.7(19) . . . . ?
C28 C29 C30 C31 -14(3) . . . . ?
C29 C30 C31 C32 8(3) . . . . ?
C28 C27 C32 C31 -7(3) . . . . ?
C26 C27 C32 C31 -177.1(14) . . . . ?
C30 C31 C32 C27 3(3) . . . . ?
C40 C33 C37 C38 3.6(10) . . . . ?
C34 C33 C37 C38 -176.7(8) . . . . ?
Ir1 C33 C37 C38 63.4(6) . . . . ?
C40 C33 C37 C41 176.1(8) . . . . ?
C34 C33 C37 C41 -4.2(14) . . . . ?
Ir1 C33 C37 C41 -124.1(9) . . . . ?
C40 C33 C37 Ir1 -59.8(6) . . . . ?
C34 C33 C37 Ir1 119.9(9) . . . . ?
C33 C37 C38 C39 -5.5(9) . . . . ?
C41 C37 C38 C39 -177.8(8) . . . . ?
Ir1 C37 C38 C39 58.7(6) . . . . ?
C33 C37 C38 C42 170.9(8) . . . . ?
C41 C37 C38 C42 -1.3(14) . . . . ?
Ir1 C37 C38 C42 -124.9(8) . . . . ?
C33 C37 C38 Ir1 -64.2(6) . . . . ?
C41 C37 C38 Ir1 123.5(9) . . . . ?
C37 C38 C39 C40 5.4(9) . . . . ?
C42 C38 C39 C40 -171.2(8) . . . . ?
Ir1 C38 C39 C40 65.9(6) . . . . ?
C37 C38 C39 C43 171.4(8) . . . . ?
C42 C38 C39 C43 -5.2(13) . . . . ?
Ir1 C38 C39 C43 -128.1(9) . . . . ?
C37 C38 C39 Ir1 -60.5(6) . . . . ?
C42 C38 C39 Ir1 122.9(8) . . . . ?
C37 C33 C40 C39 -0.2(10) . . . . ?
C34 C33 C40 C39 -179.9(9) . . . . ?
Ir1 C33 C40 C39 -59.7(6) . . . . ?
C37 C33 C40 C44 -175.0(9) . . . . ?
C34 C33 C40 C44 5.3(16) . . . . ?
Ir1 C33 C40 C44 125.5(10) . . . . ?
C37 C33 C40 Ir1 59.5(6) . . . . ?
C34 C33 C40 Ir1 -120.2(10) . . . . ?
C38 C39 C40 C33 -3.2(10) . . . . ?
C43 C39 C40 C33 -168.3(9) . . . . ?
Ir1 C39 C40 C33 62.7(6) . . . . ?
C38 C39 C40 C44 171.8(9) . . . . ?
C43 C39 C40 C44 6.6(15) . . . . ?
Ir1 C39 C40 C44 -122.3(9) . . . . ?
C38 C39 C40 Ir1 -65.9(6) . . . . ?
C43 C39 C40 Ir1 129.0(10) . . . . ?
C48 C35 C45 C46 2.4(10) . . . . ?
C36 C35 C45 C46 -175.2(9) . . . . ?
Ir2 C35 C45 C46 62.5(6) . . . . ?
C48 C35 C45 C49 175.3(10) . . . . ?
C36 C35 C45 C49 -2.3(16) . . . . ?
Ir2 C35 C45 C49 -124.6(10) . . . . ?
C48 C35 C45 Ir2 -60.1(6) . . . . ?
C36 C35 C45 Ir2 122.3(10) . . . . ?
C35 C45 C46 C47 -0.8(10) . . . . ?
C49 C45 C46 C47 -173.7(10) . . . . ?
Ir2 C45 C46 C47 61.5(6) . . . . ?
C35 C45 C46 C50 173.6(9) . . . . ?
C49 C45 C46 C50 0.7(15) . . . . ?
Ir2 C45 C46 C50 -124.1(9) . . . . ?
C35 C45 C46 Ir2 -62.3(6) . . . . ?
C49 C45 C46 Ir2 124.8(10) . . . . ?
C45 C46 C47 C48 -1.2(10) . . . . ?
C50 C46 C47 C48 -174.8(10) . . . . ?
Ir2 C46 C47 C48 59.7(6) . . . . ?
C45 C46 C47 C51 175.4(10) . . . . ?
C50 C46 C47 C51 1.7(18) . . . . ?
Ir2 C46 C47 C51 -123.8(11) . . . . ?
C45 C46 C47 Ir2 -60.9(6) . . . . ?
C50 C46 C47 Ir2 125.5(11) . . . . ?
C46 C47 C48 C35 2.7(10) . . . . ?
C51 C47 C48 C35 -174.2(9) . . . . ?
Ir2 C47 C48 C35 64.7(6) . . . . ?
C46 C47 C48 C52 170.7(9) . . . . ?
C51 C47 C48 C52 -6.1(14) . . . . ?
Ir2 C47 C48 C52 -127.3(9) . . . . ?
C46 C47 C48 Ir2 -62.0(6) . . . . ?
C51 C47 C48 Ir2 121.1(9) . . . . ?
C45 C35 C48 C47 -3.1(10) . . . . ?
C36 C35 C48 C47 174.5(9) . . . . ?
Ir2 C35 C48 C47 -65.1(6) . . . . ?
C45 C35 C48 C52 -170.9(9) . . . . ?
C36 C35 C48 C52 6.7(15) . . . . ?
Ir2 C35 C48 C52 127.1(9) . . . . ?
C45 C35 C48 Ir2 62.0(6) . . . . ?
C36 C35 C48 Ir2 -120.4(9) . . . . ?

_refine_diff_density_max         1.434
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.146



