# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_pbad121114
_database_code_depnum_ccdc_archive 'CCDC 1052655'
_audit_update_record             
;
2015-03-06 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H50 Ir2 N4'
_chemical_formula_sum            'C40 H50 Ir2 N4'
_chemical_formula_weight         971.24

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.533(3)
_cell_length_b                   12.162(3)
_cell_length_c                   14.504(4)
_cell_angle_alpha                86.570(6)
_cell_angle_beta                 85.210(6)
_cell_angle_gamma                69.345(6)
_cell_volume                     1731.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9925
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      30.22

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_absorpt_coefficient_mu    7.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3374
_exptl_absorpt_correction_T_max  0.4580
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35403
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         30.24
_reflns_number_total             10116
_reflns_number_gt                7830
_reflns_threshold_expression     I>2σ(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1002P)²+115.0006P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10116
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0855
_refine_ls_wR_factor_ref         0.2547
_refine_ls_wR_factor_gt          0.2408
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4590(14) 0.1176(13) 0.2840(10) 0.0193(15) Uani 1 1 d . . .
C2 C 0.5953(14) 0.0237(13) 0.3963(10) 0.0193(15) Uani 1 1 d . . .
H2 H 0.6311 -0.0285 0.4468 0.023 Uiso 1 1 calc R . .
C3 C 0.6485(14) 0.1011(13) 0.3533(10) 0.0193(15) Uani 1 1 d . . .
H3 H 0.7278 0.1141 0.3688 0.023 Uiso 1 1 calc R . .
C4 C 0.6112(14) 0.2214(12) 0.2068(10) 0.017(3) Uani 1 1 d . . .
C5 C 0.7289(15) 0.1602(13) 0.1546(11) 0.020(3) Uani 1 1 d . . .
C6 C 0.7739(15) 0.2200(14) 0.0814(11) 0.024(3) Uani 1 1 d . . .
H6 H 0.8543 0.1794 0.0450 0.029 Uiso 1 1 calc R . .
C7 C 0.7032(16) 0.3381(14) 0.0609(11) 0.025(3) Uani 1 1 d . . .
C8 C 0.5859(16) 0.3950(13) 0.1141(12) 0.023(3) Uani 1 1 d . . .
H8 H 0.5363 0.4752 0.0996 0.028 Uiso 1 1 calc R . .
C9 C 0.5372(15) 0.3395(12) 0.1882(11) 0.020(3) Uani 1 1 d . . .
C10 C 0.8086(19) 0.0314(15) 0.1720(13) 0.030(3) Uani 1 1 d . . .
H10A H 0.8715 0.0230 0.2202 0.045 Uiso 1 1 calc R . .
H10B H 0.8602 -0.0024 0.1148 0.045 Uiso 1 1 calc R . .
H10C H 0.7457 -0.0098 0.1922 0.045 Uiso 1 1 calc R . .
C11 C 0.759(2) 0.4004(18) -0.0159(15) 0.044(5) Uani 1 1 d . . .
H11A H 0.8420 0.3448 -0.0451 0.066 Uiso 1 1 calc R . .
H11B H 0.7789 0.4649 0.0093 0.066 Uiso 1 1 calc R . .
H11C H 0.6910 0.4321 -0.0622 0.066 Uiso 1 1 calc R . .
C12 C 0.408(2) 0.4046(16) 0.2443(14) 0.036(4) Uani 1 1 d . . .
H12A H 0.4277 0.4029 0.3094 0.053 Uiso 1 1 calc R . .
H12B H 0.3411 0.3668 0.2390 0.053 Uiso 1 1 calc R . .
H12C H 0.3721 0.4863 0.2212 0.053 Uiso 1 1 calc R . .
C13 C 0.3929(15) 0.0576(14) 0.0956(11) 0.023(3) Uani 1 1 d . . .
H13 H 0.4547 0.0099 0.1383 0.028 Uiso 1 1 calc R . .
C14 C 0.3860(18) 0.1723(15) 0.0775(11) 0.026(3) Uani 1 1 d . . .
H14 H 0.4458 0.1996 0.1072 0.031 Uiso 1 1 calc R . .
C15 C 0.289(2) 0.2563(19) 0.0135(17) 0.049(6) Uani 1 1 d . . .
H15A H 0.3244 0.3205 -0.0052 0.059 Uiso 1 1 calc R . .
H15B H 0.2907 0.2142 -0.0431 0.059 Uiso 1 1 calc R . .
C16 C 0.149(2) 0.309(3) 0.0489(19) 0.064(8) Uani 1 1 d . . .
H16A H 0.0901 0.3038 0.0010 0.077 Uiso 1 1 calc R . .
H16B H 0.1307 0.3932 0.0581 0.077 Uiso 1 1 calc R . .
C17 C 0.1088(18) 0.2550(17) 0.1394(12) 0.032(4) Uani 1 1 d . . .
H17 H 0.0774 0.3043 0.1910 0.038 Uiso 1 1 calc R . .
C18 C 0.1145(16) 0.1418(15) 0.1513(11) 0.026(3) Uani 1 1 d . . .
H18 H 0.0886 0.1167 0.2109 0.031 Uiso 1 1 calc R . .
C19 C 0.1598(19) 0.052(2) 0.0750(18) 0.052(7) Uani 1 1 d . . .
H19A H 0.1299 -0.0143 0.0950 0.062 Uiso 1 1 calc R . .
H19B H 0.1115 0.0897 0.0192 0.062 Uiso 1 1 calc R . .
C20 C 0.304(2) 0.0061(18) 0.0488(15) 0.039(5) Uani 1 1 d . . .
H20A H 0.3166 0.0184 -0.0189 0.047 Uiso 1 1 calc R . .
H20B H 0.3369 -0.0798 0.0620 0.047 Uiso 1 1 calc R . .
C21 C 0.1794(14) 0.1788(11) 0.3397(10) 0.017(2) Uani 1 1 d . . .
C22 C 0.1016(16) 0.1067(14) 0.4700(11) 0.025(3) Uani 1 1 d . . .
H22 H 0.0922 0.0526 0.5177 0.030 Uiso 1 1 calc R . .
C23 C 0.0221(16) 0.2230(13) 0.4622(11) 0.024(3) Uani 1 1 d . . .
H23 H -0.0503 0.2655 0.5042 0.029 Uiso 1 1 calc R . .
C24 C 0.0216(15) 0.3897(12) 0.3562(10) 0.020(3) Uani 1 1 d . . .
C25 C -0.0991(16) 0.4377(14) 0.3115(11) 0.023(3) Uani 1 1 d . . .
C26 C -0.1368(17) 0.5570(14) 0.2829(13) 0.028(3) Uani 1 1 d . . .
H26 H -0.2186 0.5928 0.2524 0.034 Uiso 1 1 calc R . .
C27 C -0.0574(18) 0.6240(13) 0.2981(13) 0.029(3) Uani 1 1 d . . .
C28 C 0.0588(16) 0.5712(12) 0.3474(12) 0.024(3) Uani 1 1 d . . .
H28 H 0.1120 0.6167 0.3601 0.029 Uiso 1 1 calc R . .
C29 C 0.0986(15) 0.4552(13) 0.3783(10) 0.021(3) Uani 1 1 d . . .
C30 C -0.1886(17) 0.3699(16) 0.2952(13) 0.031(4) Uani 1 1 d . . .
H30A H -0.1946 0.3660 0.2285 0.047 Uiso 1 1 calc R . .
H30B H -0.2796 0.4091 0.3244 0.047 Uiso 1 1 calc R . .
H30C H -0.1502 0.2901 0.3220 0.047 Uiso 1 1 calc R . .
C31 C -0.099(3) 0.7489(17) 0.2647(18) 0.052(6) Uani 1 1 d . . .
H31A H -0.0329 0.7828 0.2809 0.077 Uiso 1 1 calc R . .
H31B H -0.1890 0.7932 0.2939 0.077 Uiso 1 1 calc R . .
H31C H -0.1042 0.7532 0.1973 0.077 Uiso 1 1 calc R . .
C32 C 0.2128(16) 0.4057(14) 0.4404(12) 0.026(3) Uani 1 1 d . . .
H32A H 0.2589 0.4623 0.4443 0.039 Uiso 1 1 calc R . .
H32B H 0.2775 0.3323 0.4154 0.039 Uiso 1 1 calc R . .
H32C H 0.1769 0.3898 0.5023 0.039 Uiso 1 1 calc R . .
C33 C 0.2267(16) -0.1501(14) 0.3144(13) 0.028(2) Uani 1 1 d . . .
H33 H 0.1686 -0.0726 0.2991 0.034 Uiso 1 1 calc R . .
C34 C 0.2534(16) -0.1774(14) 0.4068(13) 0.028(2) Uani 1 1 d . . .
H34 H 0.2116 -0.1192 0.4515 0.034 Uiso 1 1 calc R . .
C35 C 0.350(2) -0.3012(16) 0.4392(17) 0.041(5) Uani 1 1 d . . .
H35A H 0.3249 -0.3165 0.5047 0.049 Uiso 1 1 calc R . .
H35B H 0.3385 -0.3620 0.4018 0.049 Uiso 1 1 calc R . .
C36 C 0.4974(18) -0.311(2) 0.430(2) 0.065(9) Uani 1 1 d . . .
H36A H 0.5528 -0.3898 0.4073 0.078 Uiso 1 1 calc R . .
H36B H 0.5261 -0.3046 0.4920 0.078 Uiso 1 1 calc R . .
C37 C 0.5290(16) -0.2199(14) 0.3657(13) 0.028(2) Uani 1 1 d . . .
H37 H 0.5734 -0.1737 0.3906 0.034 Uiso 1 1 calc R . .
C38 C 0.4988(16) -0.1980(15) 0.2730(14) 0.031(4) Uani 1 1 d . . .
H38 H 0.5173 -0.1350 0.2398 0.037 Uiso 1 1 calc R . .
C39 C 0.437(2) -0.2714(19) 0.2239(17) 0.048(5) Uani 1 1 d . . .
H39A H 0.4775 -0.3542 0.2461 0.057 Uiso 1 1 calc R . .
H39B H 0.4631 -0.2683 0.1568 0.057 Uiso 1 1 calc R . .
C40 C 0.283(3) -0.2338(19) 0.2372(16) 0.047(5) Uani 1 1 d . . .
H40A H 0.2424 -0.1958 0.1791 0.057 Uiso 1 1 calc R . .
H40B H 0.2573 -0.3042 0.2508 0.057 Uiso 1 1 calc R . .
N1 N 0.4793(12) 0.0348(10) 0.3531(9) 0.0180(16) Uani 1 1 d . . .
N2 N 0.5657(12) 0.1584(10) 0.2822(9) 0.0180(16) Uani 1 1 d . . .
N3 N 0.1983(12) 0.0820(11) 0.3957(9) 0.019(2) Uani 1 1 d . . .
N4 N 0.0684(13) 0.2661(10) 0.3810(9) 0.019(2) Uani 1 1 d . . .
Ir1 Ir 0.28721(5) 0.15658(4) 0.21359(4) 0.01583(15) Uani 1 1 d . . .
Ir2 Ir 0.35607(5) -0.06586(4) 0.35304(4) 0.01680(15) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.352(18) . ?
C1 N2 1.376(16) . ?
C1 Ir1 2.047(14) . ?
C2 C3 1.354(18) . ?
C2 N1 1.380(18) . ?
C2 H2 0.9500 . ?
C3 N2 1.395(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.39(2) . ?
C4 C9 1.394(19) . ?
C4 N2 1.443(17) . ?
C5 C6 1.39(2) . ?
C5 C10 1.51(2) . ?
C6 C7 1.39(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.38(2) . ?
C7 C11 1.50(2) . ?
C8 C9 1.39(2) . ?
C8 H8 0.9500 . ?
C9 C12 1.51(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.38(2) . ?
C13 C20 1.52(2) . ?
C13 Ir1 2.144(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.50(3) . ?
C14 Ir1 2.184(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.45(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.53(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.36(3) . ?
C17 Ir1 2.172(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.52(2) . ?
C18 Ir1 2.164(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.45(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N3 1.354(17) . ?
C21 N4 1.391(18) . ?
C21 Ir1 2.051(14) . ?
C22 C23 1.37(2) . ?
C22 N3 1.388(18) . ?
C22 H22 0.9500 . ?
C23 N4 1.383(18) . ?
C23 H23 0.9500 . ?
C24 C29 1.39(2) . ?
C24 C25 1.39(2) . ?
C24 N4 1.440(18) . ?
C25 C26 1.41(2) . ?
C25 C30 1.49(2) . ?
C26 C27 1.39(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.40(2) . ?
C27 C31 1.49(2) . ?
C28 C29 1.38(2) . ?
C28 H28 0.9500 . ?
C29 C32 1.49(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.39(3) . ?
C33 C40 1.50(3) . ?
C33 Ir2 2.098(15) . ?
C33 H33 0.9500 . ?
C34 C35 1.56(2) . ?
C34 Ir2 2.094(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.51(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.51(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.40(3) . ?
C37 Ir2 2.114(17) . ?
C37 H37 0.9500 . ?
C38 C39 1.51(3) . ?
C38 Ir2 2.101(16) . ?
C38 H38 0.9500 . ?
C39 C40 1.52(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
N1 Ir2 2.074(11) . ?
N3 Ir2 2.057(12) . ?
Ir1 Ir2 3.1844(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 106.3(12) . . ?
N1 C1 Ir1 117.7(9) . . ?
N2 C1 Ir1 135.9(11) . . ?
C3 C2 N1 107.2(13) . . ?
C3 C2 H2 126.4 . . ?
N1 C2 H2 126.4 . . ?
C2 C3 N2 107.6(12) . . ?
C2 C3 H3 126.2 . . ?
N2 C3 H3 126.2 . . ?
C5 C4 C9 122.2(13) . . ?
C5 C4 N2 117.8(12) . . ?
C9 C4 N2 120.1(13) . . ?
C4 C5 C6 118.3(14) . . ?
C4 C5 C10 123.0(13) . . ?
C6 C5 C10 118.7(14) . . ?
C7 C6 C5 121.3(15) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C8 C7 C6 118.4(14) . . ?
C8 C7 C11 122.2(15) . . ?
C6 C7 C11 119.4(16) . . ?
C7 C8 C9 122.6(14) . . ?
C7 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C8 C9 C4 117.3(14) . . ?
C8 C9 C12 121.0(14) . . ?
C4 C9 C12 121.7(14) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C20 121.5(16) . . ?
C14 C13 Ir1 72.9(9) . . ?
C20 C13 Ir1 111.8(10) . . ?
C14 C13 H13 119.3 . . ?
C20 C13 H13 119.3 . . ?
Ir1 C13 H13 85.5 . . ?
C13 C14 C15 123.7(17) . . ?
C13 C14 Ir1 69.8(9) . . ?
C15 C14 Ir1 112.1(12) . . ?
C13 C14 H14 118.2 . . ?
C15 C14 H14 118.2 . . ?
Ir1 C14 H14 88.1 . . ?
C16 C15 C14 116.9(18) . . ?
C16 C15 H15A 108.1 . . ?
C14 C15 H15A 108.1 . . ?
C16 C15 H15B 108.1 . . ?
C14 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C15 C16 C17 116.3(18) . . ?
C15 C16 H16A 108.2 . . ?
C17 C16 H16A 108.2 . . ?
C15 C16 H16B 108.2 . . ?
C17 C16 H16B 108.2 . . ?
H16A C16 H16B 107.4 . . ?
C18 C17 C16 125(2) . . ?
C18 C17 Ir1 71.4(10) . . ?
C16 C17 Ir1 110.7(12) . . ?
C18 C17 H17 117.6 . . ?
C16 C17 H17 117.6 . . ?
Ir1 C17 H17 87.9 . . ?
C17 C18 C19 124.0(18) . . ?
C17 C18 Ir1 72.1(10) . . ?
C19 C18 Ir1 111.3(11) . . ?
C17 C18 H18 118.0 . . ?
C19 C18 H18 118.0 . . ?
Ir1 C18 H18 86.7 . . ?
C20 C19 C18 116.6(15) . . ?
C20 C19 H19A 108.1 . . ?
C18 C19 H19A 108.1 . . ?
C20 C19 H19B 108.1 . . ?
C18 C19 H19B 108.1 . . ?
H19A C19 H19B 107.3 . . ?
C19 C20 C13 116.6(15) . . ?
C19 C20 H20A 108.2 . . ?
C13 C20 H20A 108.2 . . ?
C19 C20 H20B 108.2 . . ?
C13 C20 H20B 108.2 . . ?
H20A C20 H20B 107.3 . . ?
N3 C21 N4 105.3(12) . . ?
N3 C21 Ir1 117.2(10) . . ?
N4 C21 Ir1 136.3(10) . . ?
C23 C22 N3 107.9(13) . . ?
C23 C22 H22 126.1 . . ?
N3 C22 H22 126.1 . . ?
C22 C23 N4 106.3(12) . . ?
C22 C23 H23 126.9 . . ?
N4 C23 H23 126.9 . . ?
C29 C24 C25 123.3(14) . . ?
C29 C24 N4 118.2(13) . . ?
C25 C24 N4 118.4(13) . . ?
C24 C25 C26 116.7(14) . . ?
C24 C25 C30 123.4(14) . . ?
C26 C25 C30 119.9(15) . . ?
C27 C26 C25 121.8(15) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C26 C27 C28 118.1(14) . . ?
C26 C27 C31 120.0(18) . . ?
C28 C27 C31 121.9(18) . . ?
C29 C28 C27 122.2(14) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C28 C29 C24 117.6(14) . . ?
C28 C29 C32 120.8(14) . . ?
C24 C29 C32 121.4(14) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C40 124.8(17) . . ?
C34 C33 Ir2 70.5(9) . . ?
C40 C33 Ir2 115.3(12) . . ?
C34 C33 H33 117.6 . . ?
C40 C33 H33 117.6 . . ?
Ir2 C33 H33 84.2 . . ?
C33 C34 C35 121.8(17) . . ?
C33 C34 Ir2 70.8(9) . . ?
C35 C34 Ir2 113.6(11) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
Ir2 C34 H34 85.8 . . ?
C36 C35 C34 112.1(14) . . ?
C36 C35 H35A 109.2 . . ?
C34 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C34 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C35 C36 C37 115.4(15) . . ?
C35 C36 H36A 108.4 . . ?
C37 C36 H36A 108.4 . . ?
C35 C36 H36B 108.4 . . ?
C37 C36 H36B 108.4 . . ?
H36A C36 H36B 107.5 . . ?
C38 C37 C36 125.7(18) . . ?
C38 C37 Ir2 70.2(10) . . ?
C36 C37 Ir2 111.4(11) . . ?
C38 C37 H37 117.2 . . ?
C36 C37 H37 117.2 . . ?
Ir2 C37 H37 88.4 . . ?
C37 C38 C39 122.0(17) . . ?
C37 C38 Ir2 71.2(10) . . ?
C39 C38 Ir2 113.9(12) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 H38 119.0 . . ?
Ir2 C38 H38 85.1 . . ?
C38 C39 C40 114.9(15) . . ?
C38 C39 H39A 108.5 . . ?
C40 C39 H39A 108.5 . . ?
C38 C39 H39B 108.5 . . ?
C40 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
C33 C40 C39 111.7(17) . . ?
C33 C40 H40A 109.3 . . ?
C39 C40 H40A 109.3 . . ?
C33 C40 H40B 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 107.9 . . ?
C1 N1 C2 110.3(11) . . ?
C1 N1 Ir2 114.0(9) . . ?
C2 N1 Ir2 134.3(9) . . ?
C1 N2 C3 108.5(11) . . ?
C1 N2 C4 127.1(12) . . ?
C3 N2 C4 122.1(11) . . ?
C21 N3 C22 110.2(12) . . ?
C21 N3 Ir2 115.3(9) . . ?
C22 N3 Ir2 134.5(10) . . ?
C23 N4 C21 110.3(12) . . ?
C23 N4 C24 122.0(12) . . ?
C21 N4 C24 126.6(12) . . ?
C1 Ir1 C21 87.4(6) . . ?
C1 Ir1 C13 94.0(6) . . ?
C21 Ir1 C13 154.2(5) . . ?
C1 Ir1 C18 162.2(6) . . ?
C21 Ir1 C18 89.5(6) . . ?
C13 Ir1 C18 81.4(6) . . ?
C1 Ir1 C17 161.2(7) . . ?
C21 Ir1 C17 93.1(6) . . ?
C13 Ir1 C17 93.7(7) . . ?
C18 Ir1 C17 36.5(7) . . ?
C1 Ir1 C14 95.3(6) . . ?
C21 Ir1 C14 168.2(6) . . ?
C13 Ir1 C14 37.2(6) . . ?
C18 Ir1 C14 91.2(6) . . ?
C17 Ir1 C14 80.6(7) . . ?
C1 Ir1 Ir2 63.0(4) . . ?
C21 Ir1 Ir2 63.1(4) . . ?
C13 Ir1 Ir2 94.6(4) . . ?
C18 Ir1 Ir2 100.1(5) . . ?
C17 Ir1 Ir2 133.3(5) . . ?
C14 Ir1 Ir2 128.2(5) . . ?
N3 Ir2 N1 86.5(5) . . ?
N3 Ir2 C34 92.4(6) . . ?
N1 Ir2 C34 157.4(6) . . ?
N3 Ir2 C33 93.7(6) . . ?
N1 Ir2 C33 163.9(6) . . ?
C34 Ir2 C33 38.7(7) . . ?
N3 Ir2 C38 164.0(7) . . ?
N1 Ir2 C38 94.1(6) . . ?
C34 Ir2 C38 93.1(7) . . ?
C33 Ir2 C38 81.3(7) . . ?
N3 Ir2 C37 157.2(6) . . ?
N1 Ir2 C37 89.6(5) . . ?
C34 Ir2 C37 82.8(6) . . ?
C33 Ir2 C37 96.2(6) . . ?
C38 Ir2 C37 38.7(7) . . ?
N3 Ir2 Ir1 63.7(3) . . ?
N1 Ir2 Ir1 63.7(3) . . ?
C34 Ir2 Ir1 135.1(5) . . ?
C33 Ir2 Ir1 102.0(5) . . ?
C38 Ir2 Ir1 102.3(5) . . ?
C37 Ir2 Ir1 133.2(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 -1.1(17) . . . . ?
C9 C4 C5 C6 0(2) . . . . ?
N2 C4 C5 C6 179.9(13) . . . . ?
C9 C4 C5 C10 -178.4(15) . . . . ?
N2 C4 C5 C10 1(2) . . . . ?
C4 C5 C6 C7 0(2) . . . . ?
C10 C5 C6 C7 178.7(15) . . . . ?
C5 C6 C7 C8 -1(2) . . . . ?
C5 C6 C7 C11 177.4(17) . . . . ?
C6 C7 C8 C9 1(2) . . . . ?
C11 C7 C8 C9 -176.9(17) . . . . ?
C7 C8 C9 C4 -1(2) . . . . ?
C7 C8 C9 C12 -179.7(16) . . . . ?
C5 C4 C9 C8 0(2) . . . . ?
N2 C4 C9 C8 -179.5(13) . . . . ?
C5 C4 C9 C12 179.0(15) . . . . ?
N2 C4 C9 C12 -1(2) . . . . ?
C20 C13 C14 C15 2(2) . . . . ?
Ir1 C13 C14 C15 -103.7(17) . . . . ?
C20 C13 C14 Ir1 105.5(14) . . . . ?
C13 C14 C15 C16 78(3) . . . . ?
Ir1 C14 C15 C16 -2(3) . . . . ?
C14 C15 C16 C17 -12(4) . . . . ?
C15 C16 C17 C18 -61(3) . . . . ?
C15 C16 C17 Ir1 20(3) . . . . ?
C16 C17 C18 C19 -1(3) . . . . ?
Ir1 C17 C18 C19 -104.0(16) . . . . ?
C16 C17 C18 Ir1 102.7(18) . . . . ?
C17 C18 C19 C20 74(3) . . . . ?
Ir1 C18 C19 C20 -8(3) . . . . ?
C18 C19 C20 C13 -4(3) . . . . ?
C14 C13 C20 C19 -69(3) . . . . ?
Ir1 C13 C20 C19 14(3) . . . . ?
N3 C22 C23 N4 2.4(19) . . . . ?
C29 C24 C25 C26 4(2) . . . . ?
N4 C24 C25 C26 -175.9(14) . . . . ?
C29 C24 C25 C30 -174.3(15) . . . . ?
N4 C24 C25 C30 5(2) . . . . ?
C24 C25 C26 C27 0(3) . . . . ?
C30 C25 C26 C27 179.0(17) . . . . ?
C25 C26 C27 C28 -3(3) . . . . ?
C25 C26 C27 C31 178.6(18) . . . . ?
C26 C27 C28 C29 2(2) . . . . ?
C31 C27 C28 C29 -179.8(18) . . . . ?
C27 C28 C29 C24 2(2) . . . . ?
C27 C28 C29 C32 -172.5(15) . . . . ?
C25 C24 C29 C28 -6(2) . . . . ?
N4 C24 C29 C28 174.7(13) . . . . ?
C25 C24 C29 C32 169.0(15) . . . . ?
N4 C24 C29 C32 -11(2) . . . . ?
C40 C33 C34 C35 1(2) . . . . ?
Ir2 C33 C34 C35 -106.4(14) . . . . ?
C40 C33 C34 Ir2 107.8(16) . . . . ?
C33 C34 C35 C36 85(2) . . . . ?
Ir2 C34 C35 C36 3(3) . . . . ?
C34 C35 C36 C37 -19(3) . . . . ?
C35 C36 C37 C38 -56(3) . . . . ?
C35 C36 C37 Ir2 25(3) . . . . ?
C36 C37 C38 C39 -4(3) . . . . ?
Ir2 C37 C38 C39 -107.0(16) . . . . ?
C36 C37 C38 Ir2 102.6(17) . . . . ?
C37 C38 C39 C40 85(2) . . . . ?
Ir2 C38 C39 C40 3(3) . . . . ?
C34 C33 C40 C39 -64(2) . . . . ?
Ir2 C33 C40 C39 19(2) . . . . ?
C38 C39 C40 C33 -14(3) . . . . ?
N2 C1 N1 C2 1.1(17) . . . . ?
Ir1 C1 N1 C2 -176.8(10) . . . . ?
N2 C1 N1 Ir2 -167.7(9) . . . . ?
Ir1 C1 N1 Ir2 14.3(14) . . . . ?
C3 C2 N1 C1 0.0(17) . . . . ?
C3 C2 N1 Ir2 165.7(11) . . . . ?
N1 C1 N2 C3 -1.8(16) . . . . ?
Ir1 C1 N2 C3 175.6(13) . . . . ?
N1 C1 N2 C4 161.2(13) . . . . ?
Ir1 C1 N2 C4 -21(2) . . . . ?
C2 C3 N2 C1 1.8(17) . . . . ?
C2 C3 N2 C4 -162.2(13) . . . . ?
C5 C4 N2 C1 -104.4(17) . . . . ?
C9 C4 N2 C1 75.3(19) . . . . ?
C5 C4 N2 C3 56.5(19) . . . . ?
C9 C4 N2 C3 -123.8(15) . . . . ?
N4 C21 N3 C22 0.5(16) . . . . ?
Ir1 C21 N3 C22 -169.2(10) . . . . ?
N4 C21 N3 Ir2 179.4(9) . . . . ?
Ir1 C21 N3 Ir2 9.8(13) . . . . ?
C23 C22 N3 C21 -1.8(18) . . . . ?
C23 C22 N3 Ir2 179.5(12) . . . . ?
C22 C23 N4 C21 -2.2(18) . . . . ?
C22 C23 N4 C24 -171.2(14) . . . . ?
N3 C21 N4 C23 1.1(16) . . . . ?
Ir1 C21 N4 C23 167.7(12) . . . . ?
N3 C21 N4 C24 169.4(13) . . . . ?
Ir1 C21 N4 C24 -24(2) . . . . ?
C29 C24 N4 C23 95.1(18) . . . . ?
C25 C24 N4 C23 -84.6(19) . . . . ?
C29 C24 N4 C21 -72(2) . . . . ?
C25 C24 N4 C21 108.3(17) . . . . ?
N1 C1 Ir1 C21 51.5(12) . . . . ?
N2 C1 Ir1 C21 -125.7(16) . . . . ?
N1 C1 Ir1 C13 -102.7(12) . . . . ?
N2 C1 Ir1 C13 80.1(16) . . . . ?
N1 C1 Ir1 C18 -29(3) . . . . ?
N2 C1 Ir1 C18 154.1(17) . . . . ?
N1 C1 Ir1 C17 143.5(17) . . . . ?
N2 C1 Ir1 C17 -34(3) . . . . ?
N1 C1 Ir1 C14 -140.0(12) . . . . ?
N2 C1 Ir1 C14 42.8(16) . . . . ?
N1 C1 Ir1 Ir2 -9.5(10) . . . . ?
N2 C1 Ir1 Ir2 173.3(18) . . . . ?
N3 C21 Ir1 C1 -67.3(11) . . . . ?
N4 C21 Ir1 C1 127.3(14) . . . . ?
N3 C21 Ir1 C13 26(2) . . . . ?
N4 C21 Ir1 C13 -139.0(14) . . . . ?
N3 C21 Ir1 C18 95.2(11) . . . . ?
N4 C21 Ir1 C18 -70.2(15) . . . . ?
N3 C21 Ir1 C17 131.5(12) . . . . ?
N4 C21 Ir1 C17 -33.9(15) . . . . ?
N3 C21 Ir1 C14 -171(2) . . . . ?
N4 C21 Ir1 C14 24(4) . . . . ?
N3 C21 Ir1 Ir2 -6.4(9) . . . . ?
N4 C21 Ir1 Ir2 -171.8(15) . . . . ?
C14 C13 Ir1 C1 -93.6(10) . . . . ?
C20 C13 Ir1 C1 148.7(13) . . . . ?
C14 C13 Ir1 C21 174.2(12) . . . . ?
C20 C13 Ir1 C21 56(2) . . . . ?
C14 C13 Ir1 C18 103.7(11) . . . . ?
C20 C13 Ir1 C18 -14.1(13) . . . . ?
C14 C13 Ir1 C17 69.2(11) . . . . ?
C20 C13 Ir1 C17 -48.5(14) . . . . ?
C20 C13 Ir1 C14 -117.8(17) . . . . ?
C14 C13 Ir1 Ir2 -156.8(9) . . . . ?
C20 C13 Ir1 Ir2 85.4(13) . . . . ?
C17 C18 Ir1 C1 175.8(17) . . . . ?
C19 C18 Ir1 C1 -64(3) . . . . ?
C17 C18 Ir1 C21 95.9(11) . . . . ?
C19 C18 Ir1 C21 -143.8(16) . . . . ?
C17 C18 Ir1 C13 -108.3(11) . . . . ?
C19 C18 Ir1 C13 12.0(16) . . . . ?
C19 C18 Ir1 C17 120(2) . . . . ?
C17 C18 Ir1 C14 -72.3(11) . . . . ?
C19 C18 Ir1 C14 48.0(16) . . . . ?
C17 C18 Ir1 Ir2 158.5(10) . . . . ?
C19 C18 Ir1 Ir2 -81.2(15) . . . . ?
C18 C17 Ir1 C1 -176.0(16) . . . . ?
C16 C17 Ir1 C1 63(3) . . . . ?
C18 C17 Ir1 C21 -85.0(10) . . . . ?
C16 C17 Ir1 C21 154.0(18) . . . . ?
C18 C17 Ir1 C13 70.1(11) . . . . ?
C16 C17 Ir1 C13 -50.9(19) . . . . ?
C16 C17 Ir1 C18 -121(2) . . . . ?
C18 C17 Ir1 C14 105.1(11) . . . . ?
C16 C17 Ir1 C14 -15.9(18) . . . . ?
C18 C17 Ir1 Ir2 -29.8(13) . . . . ?
C16 C17 Ir1 Ir2 -150.8(16) . . . . ?
C13 C14 Ir1 C1 89.6(10) . . . . ?
C15 C14 Ir1 C1 -151.2(14) . . . . ?
C13 C14 Ir1 C21 -167(3) . . . . ?
C15 C14 Ir1 C21 -48(3) . . . . ?
C15 C14 Ir1 C13 119.3(18) . . . . ?
C13 C14 Ir1 C18 -73.9(10) . . . . ?
C15 C14 Ir1 C18 45.3(14) . . . . ?
C13 C14 Ir1 C17 -109.0(11) . . . . ?
C15 C14 Ir1 C17 10.3(14) . . . . ?
C13 C14 Ir1 Ir2 30.0(11) . . . . ?
C15 C14 Ir1 Ir2 149.2(12) . . . . ?
C21 N3 Ir2 N1 56.1(10) . . . . ?
C22 N3 Ir2 N1 -125.3(15) . . . . ?
C21 N3 Ir2 C34 -146.5(11) . . . . ?
C22 N3 Ir2 C34 32.1(16) . . . . ?
C21 N3 Ir2 C33 -107.8(11) . . . . ?
C22 N3 Ir2 C33 70.8(16) . . . . ?
C21 N3 Ir2 C38 -37(3) . . . . ?
C22 N3 Ir2 C38 142(2) . . . . ?
C21 N3 Ir2 C37 136.5(13) . . . . ?
C22 N3 Ir2 C37 -45(2) . . . . ?
C21 N3 Ir2 Ir1 -6.2(9) . . . . ?
C22 N3 Ir2 Ir1 172.4(16) . . . . ?
C1 N1 Ir2 N3 -71.4(11) . . . . ?
C2 N1 Ir2 N3 123.3(14) . . . . ?
C1 N1 Ir2 C34 -159.2(14) . . . . ?
C2 N1 Ir2 C34 36(2) . . . . ?
C1 N1 Ir2 C33 20(3) . . . . ?
C2 N1 Ir2 C33 -145(2) . . . . ?
C1 N1 Ir2 C38 92.6(12) . . . . ?
C2 N1 Ir2 C38 -72.7(15) . . . . ?
C1 N1 Ir2 C37 131.0(12) . . . . ?
C2 N1 Ir2 C37 -34.2(15) . . . . ?
C1 N1 Ir2 Ir1 -9.0(9) . . . . ?
C2 N1 Ir2 Ir1 -174.3(15) . . . . ?
C33 C34 Ir2 N3 93.0(10) . . . . ?
C35 C34 Ir2 N3 -149.9(14) . . . . ?
C33 C34 Ir2 N1 179.5(13) . . . . ?
C35 C34 Ir2 N1 -63(2) . . . . ?
C35 C34 Ir2 C33 117.1(19) . . . . ?
C33 C34 Ir2 C38 -72.0(11) . . . . ?
C35 C34 Ir2 C38 45.1(15) . . . . ?
C33 C34 Ir2 C37 -109.4(11) . . . . ?
C35 C34 Ir2 C37 7.7(15) . . . . ?
C33 C34 Ir2 Ir1 38.7(13) . . . . ?
C35 C34 Ir2 Ir1 155.9(11) . . . . ?
C34 C33 Ir2 N3 -89.2(10) . . . . ?
C40 C33 Ir2 N3 150.7(15) . . . . ?
C34 C33 Ir2 N1 -179.4(18) . . . . ?
C40 C33 Ir2 N1 60(3) . . . . ?
C40 C33 Ir2 C34 -120.1(19) . . . . ?
C34 C33 Ir2 C38 106.1(11) . . . . ?
C40 C33 Ir2 C38 -14.1(15) . . . . ?
C34 C33 Ir2 C37 70.3(11) . . . . ?
C40 C33 Ir2 C37 -49.9(16) . . . . ?
C34 C33 Ir2 Ir1 -153.1(9) . . . . ?
C40 C33 Ir2 Ir1 86.7(15) . . . . ?
C37 C38 Ir2 N3 175.7(17) . . . . ?
C39 C38 Ir2 N3 -67(3) . . . . ?
C37 C38 Ir2 N1 84.1(9) . . . . ?
C39 C38 Ir2 N1 -158.4(15) . . . . ?
C37 C38 Ir2 C34 -74.4(10) . . . . ?
C39 C38 Ir2 C34 43.0(16) . . . . ?
C37 C38 Ir2 C33 -111.4(10) . . . . ?
C39 C38 Ir2 C33 6.0(16) . . . . ?
C39 C38 Ir2 C37 117.4(19) . . . . ?
C37 C38 Ir2 Ir1 148.1(8) . . . . ?
C39 C38 Ir2 Ir1 -94.5(15) . . . . ?
C38 C37 Ir2 N3 -177.0(12) . . . . ?
C36 C37 Ir2 N3 61(2) . . . . ?
C38 C37 Ir2 N1 -97.2(9) . . . . ?
C36 C37 Ir2 N1 141.2(18) . . . . ?
C38 C37 Ir2 C34 104.2(10) . . . . ?
C36 C37 Ir2 C34 -17.5(18) . . . . ?
C38 C37 Ir2 C33 67.8(10) . . . . ?
C36 C37 Ir2 C33 -53.8(18) . . . . ?
C36 C37 Ir2 C38 -122(2) . . . . ?
C38 C37 Ir2 Ir1 -45.1(11) . . . . ?
C36 C37 Ir2 Ir1 -166.7(15) . . . . ?
C1 Ir1 Ir2 N3 105.7(6) . . . . ?
C21 Ir1 Ir2 N3 4.2(6) . . . . ?
C13 Ir1 Ir2 N3 -162.1(6) . . . . ?
C18 Ir1 Ir2 N3 -80.1(6) . . . . ?
C17 Ir1 Ir2 N3 -62.6(8) . . . . ?
C14 Ir1 Ir2 N3 -179.8(7) . . . . ?
C1 Ir1 Ir2 N1 6.1(6) . . . . ?
C21 Ir1 Ir2 N1 -95.5(6) . . . . ?
C13 Ir1 Ir2 N1 98.2(6) . . . . ?
C18 Ir1 Ir2 N1 -179.7(6) . . . . ?
C17 Ir1 Ir2 N1 -162.3(8) . . . . ?
C14 Ir1 Ir2 N1 80.6(7) . . . . ?
C1 Ir1 Ir2 C34 170.4(9) . . . . ?
C21 Ir1 Ir2 C34 68.8(8) . . . . ?
C13 Ir1 Ir2 C34 -97.5(8) . . . . ?
C18 Ir1 Ir2 C34 -15.5(8) . . . . ?
C17 Ir1 Ir2 C34 2.0(10) . . . . ?
C14 Ir1 Ir2 C34 -115.1(9) . . . . ?
C1 Ir1 Ir2 C33 -166.0(7) . . . . ?
C21 Ir1 Ir2 C33 92.4(6) . . . . ?
C13 Ir1 Ir2 C33 -73.9(6) . . . . ?
C18 Ir1 Ir2 C33 8.1(6) . . . . ?
C17 Ir1 Ir2 C33 25.6(9) . . . . ?
C14 Ir1 Ir2 C33 -91.6(7) . . . . ?
C1 Ir1 Ir2 C38 -82.4(7) . . . . ?
C21 Ir1 Ir2 C38 176.0(6) . . . . ?
C13 Ir1 Ir2 C38 9.7(6) . . . . ?
C18 Ir1 Ir2 C38 91.7(7) . . . . ?
C17 Ir1 Ir2 C38 109.2(9) . . . . ?
C14 Ir1 Ir2 C38 -8.0(7) . . . . ?
C1 Ir1 Ir2 C37 -55.5(8) . . . . ?
C21 Ir1 Ir2 C37 -157.1(8) . . . . ?
C13 Ir1 Ir2 C37 36.6(8) . . . . ?
C18 Ir1 Ir2 C37 118.6(8) . . . . ?
C17 Ir1 Ir2 C37 136.1(10) . . . . ?
C14 Ir1 Ir2 C37 19.0(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        30.24
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         9.932
_refine_diff_density_min         -5.586
_refine_diff_density_rms         0.550
####################################################################### 
# 
# 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_pbad130306_02
_database_code_depnum_ccdc_archive 'CCDC 1052656'
_audit_update_record             
;
2015-03-06 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H50 Ir2 N4'
_chemical_formula_sum            'C40 H50 Ir2 N4'
_chemical_formula_weight         971.24

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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   12.3621(4)
_cell_length_b                   18.9590(6)
_cell_length_c                   17.3685(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.356(2)
_cell_angle_gamma                90.00
_cell_volume                     3547.99(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9938
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      32.01

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1888
_exptl_absorpt_coefficient_mu    7.528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1781
_exptl_absorpt_correction_T_max  0.3789
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37595
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         32.05
_reflns_number_total             12351
_reflns_number_gt                9432
_reflns_threshold_expression     I>2σ(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0087P)²+18.0730P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12351
_refine_ls_number_parameters     421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0674
_refine_ls_wR_factor_gt          0.0580
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.111
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7456(3) 0.8704(2) 0.6826(3) 0.0171(7) Uani 1 1 d . . .
C2 C 0.8084(4) 0.9163(3) 0.5929(3) 0.0274(9) Uani 1 1 d . . .
H2 H 0.8595 0.9270 0.5677 0.033 Uiso 1 1 calc R . .
C3 C 0.6913(4) 0.9388(3) 0.5628(3) 0.0304(10) Uani 1 1 d . . .
H3 H 0.6449 0.9687 0.5135 0.036 Uiso 1 1 calc R . .
C4 C 0.5284(4) 0.9194(2) 0.6049(3) 0.0194(7) Uani 1 1 d . . .
C5 C 0.4310(4) 0.8822(2) 0.5359(3) 0.0240(8) Uani 1 1 d . . .
C6 C 0.3126(4) 0.8905(3) 0.5256(3) 0.0289(9) Uani 1 1 d . . .
H6 H 0.2455 0.8653 0.4798 0.035 Uiso 1 1 calc R . .
C7 C 0.2892(4) 0.9339(3) 0.5795(3) 0.0308(10) Uani 1 1 d . . .
C8 C 0.3878(5) 0.9709(3) 0.6455(3) 0.0312(10) Uani 1 1 d . . .
H8 H 0.3724 1.0016 0.6823 0.037 Uiso 1 1 calc R . .
C9 C 0.5086(4) 0.9647(2) 0.6599(3) 0.0255(9) Uani 1 1 d . . .
C10 C 0.4533(5) 0.8336(3) 0.4770(4) 0.0402(12) Uani 1 1 d . . .
H10A H 0.3793 0.8046 0.4425 0.060 Uiso 1 1 calc R . .
H10B H 0.5242 0.8029 0.5132 0.060 Uiso 1 1 calc R . .
H10C H 0.4711 0.8614 0.4370 0.060 Uiso 1 1 calc R . .
C11 C 0.1594(5) 0.9410(3) 0.5664(5) 0.0515(16) Uani 1 1 d . . .
H11A H 0.0990 0.9266 0.5062 0.077 Uiso 1 1 calc R . .
H11B H 0.1443 0.9901 0.5757 0.077 Uiso 1 1 calc R . .
H11C H 0.1509 0.9107 0.6089 0.077 Uiso 1 1 calc R . .
C12 C 0.6145(6) 1.0058(3) 0.7318(4) 0.0446(13) Uani 1 1 d . . .
H12A H 0.5817 1.0393 0.7583 0.067 Uiso 1 1 calc R . .
H12B H 0.6585 1.0316 0.7066 0.067 Uiso 1 1 calc R . .
H12C H 0.6719 0.9732 0.7774 0.067 Uiso 1 1 calc R . .
C13 C 0.6601(4) 0.7223(2) 0.7138(3) 0.0242(8) Uani 1 1 d . . .
H13 H 0.6900 0.7318 0.6738 0.029 Uiso 1 1 calc R . .
C14 C 0.5863(4) 0.7734(2) 0.7251(3) 0.0249(9) Uani 1 1 d . . .
H14 H 0.5653 0.8151 0.6903 0.030 Uiso 1 1 calc R . .
C15 C 0.5391(4) 0.7650(3) 0.7901(4) 0.0335(11) Uani 1 1 d . . .
H15A H 0.4748 0.7277 0.7683 0.040 Uiso 1 1 calc R . .
H15B H 0.4992 0.8096 0.7924 0.040 Uiso 1 1 calc R . .
C16 C 0.6395(5) 0.7460(3) 0.8835(4) 0.0361(12) Uani 1 1 d . . .
H16A H 0.6406 0.6942 0.8910 0.043 Uiso 1 1 calc R . .
H16B H 0.6186 0.7678 0.9264 0.043 Uiso 1 1 calc R . .
C17 C 0.7685(4) 0.7705(3) 0.9040(3) 0.0262(9) Uani 1 1 d . . .
H17 H 0.7951 0.8163 0.9280 0.031 Uiso 1 1 calc R . .
C18 C 0.8487(4) 0.7285(3) 0.8891(3) 0.0263(9) Uani 1 1 d . . .
H18 H 0.9283 0.7472 0.9052 0.032 Uiso 1 1 calc R . .
C19 C 0.8183(5) 0.6556(3) 0.8494(3) 0.0330(10) Uani 1 1 d . . .
H19A H 0.8162 0.6226 0.8928 0.040 Uiso 1 1 calc R . .
H19B H 0.8849 0.6400 0.8373 0.040 Uiso 1 1 calc R . .
C20 C 0.6938(4) 0.6522(2) 0.7636(3) 0.0307(10) Uani 1 1 d . . .
H20A H 0.6978 0.6149 0.7251 0.037 Uiso 1 1 calc R . .
H20B H 0.6278 0.6391 0.7776 0.037 Uiso 1 1 calc R . .
C21 C 1.0189(3) 0.8628(2) 0.8474(2) 0.0156(7) Uani 1 1 d . . .
C22 C 1.0853(4) 0.9276(2) 0.9711(3) 0.0246(8) Uani 1 1 d . . .
H22 H 1.1360 0.9552 1.0219 0.030 Uiso 1 1 calc R . .
C23 C 0.9654(4) 0.9095(2) 0.9411(3) 0.0247(9) Uani 1 1 d . . .
H23 H 0.9169 0.9214 0.9680 0.030 Uiso 1 1 calc R . .
C24 C 1.2396(4) 0.9059(2) 0.9208(3) 0.0199(8) Uani 1 1 d . . .
C25 C 1.3421(4) 0.8744(2) 0.9923(3) 0.0239(8) Uani 1 1 d . . .
C26 C 1.4584(4) 0.8830(2) 0.9989(3) 0.0276(9) Uani 1 1 d . . .
H26 H 1.5288 0.8620 1.0471 0.033 Uiso 1 1 calc R . .
C27 C 1.4742(4) 0.9213(3) 0.9373(3) 0.0276(9) Uani 1 1 d . . .
C28 C 1.3704(4) 0.9516(3) 0.8671(3) 0.0291(9) Uani 1 1 d . . .
H28 H 1.3803 0.9776 0.8242 0.035 Uiso 1 1 calc R . .
C29 C 1.2519(4) 0.9450(2) 0.8575(3) 0.0225(8) Uani 1 1 d . . .
C30 C 1.3273(5) 0.8303(3) 1.0584(3) 0.0381(12) Uani 1 1 d . . .
H30A H 1.4008 0.8004 1.0907 0.057 Uiso 1 1 calc R . .
H30B H 1.2535 0.8004 1.0275 0.057 Uiso 1 1 calc R . .
H30C H 1.3179 0.8611 1.1000 0.057 Uiso 1 1 calc R . .
C31 C 1.6018(5) 0.9306(3) 0.9469(4) 0.0402(13) Uani 1 1 d . . .
H31A H 1.6632 0.9057 0.9998 0.060 Uiso 1 1 calc R . .
H31B H 1.6225 0.9809 0.9523 0.060 Uiso 1 1 calc R . .
H31C H 1.6022 0.9113 0.8947 0.060 Uiso 1 1 calc R . .
C32 C 1.1414(5) 0.9784(3) 0.7809(3) 0.0363(12) Uani 1 1 d . . .
H32A H 1.0947 0.9424 0.7363 0.054 Uiso 1 1 calc R . .
H32B H 1.1695 1.0150 0.7548 0.054 Uiso 1 1 calc R . .
H32C H 1.0879 0.9997 0.8016 0.054 Uiso 1 1 calc R . .
C33 C 1.0856(4) 0.7126(2) 0.8058(3) 0.0265(9) Uani 1 1 d . . .
H33 H 1.0567 0.7213 0.8465 0.032 Uiso 1 1 calc R . .
C34 C 1.1661(4) 0.7616(3) 0.7995(3) 0.0309(10) Uani 1 1 d . . .
H34 H 1.1920 0.8010 0.8384 0.037 Uiso 1 1 calc R . .
C35 C 1.2138(5) 0.7556(3) 0.7350(4) 0.0433(14) Uani 1 1 d . . .
H35A H 1.2744 0.7163 0.7538 0.052 Uiso 1 1 calc R . .
H35B H 1.2583 0.7996 0.7371 0.052 Uiso 1 1 calc R . .
C36 C 1.1119(5) 0.7425(3) 0.6393(4) 0.0437(14) Uani 1 1 d . . .
H36A H 1.1363 0.7652 0.5988 0.052 Uiso 1 1 calc R . .
H36B H 1.1049 0.6912 0.6274 0.052 Uiso 1 1 calc R . .
C37 C 0.9864(4) 0.7707(3) 0.6199(3) 0.0302(10) Uani 1 1 d . . .
H37 H 0.9657 0.8178 0.5995 0.036 Uiso 1 1 calc R . .
C38 C 0.8997(4) 0.7309(3) 0.6305(3) 0.0272(9) Uani 1 1 d . . .
H38 H 0.8225 0.7525 0.6155 0.033 Uiso 1 1 calc R . .
C39 C 0.9198(5) 0.6561(3) 0.6642(3) 0.0337(11) Uani 1 1 d . . .
H39A H 0.9177 0.6243 0.6183 0.040 Uiso 1 1 calc R . .
H39B H 0.8509 0.6424 0.6748 0.040 Uiso 1 1 calc R . .
C40 C 1.0429(5) 0.6459(3) 0.7496(4) 0.0340(11) Uani 1 1 d . . .
H40A H 1.0336 0.6074 0.7844 0.041 Uiso 1 1 calc R . .
H40B H 1.1074 0.6315 0.7346 0.041 Uiso 1 1 calc R . .
Ir1 Ir 0.772310(12) 0.808519(8) 0.787828(9) 0.01465(3) Uani 1 1 d . . .
Ir2 Ir 0.985045(12) 0.805032(8) 0.738494(9) 0.01605(4) Uani 1 1 d . . .
N1 N 0.8419(3) 0.87484(19) 0.6668(2) 0.0198(7) Uani 1 1 d . . .
N2 N 0.6517(3) 0.90978(19) 0.6180(2) 0.0213(7) Uani 1 1 d . . .
N3 N 1.1194(3) 0.89789(18) 0.9131(2) 0.0190(6) Uani 1 1 d . . .
N4 N 0.9256(3) 0.87056(18) 0.8647(2) 0.0174(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.349(5) . ?
C1 N2 1.373(5) . ?
C1 Ir1 2.058(4) . ?
C2 C3 1.346(6) . ?
C2 N1 1.383(5) . ?
C2 H2 0.9500 . ?
C3 N2 1.386(5) . ?
C3 H3 0.9500 . ?
C4 C9 1.392(6) . ?
C4 C5 1.403(6) . ?
C4 N2 1.439(5) . ?
C5 C6 1.394(6) . ?
C5 C10 1.499(7) . ?
C6 C7 1.378(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(7) . ?
C7 C11 1.512(7) . ?
C8 C9 1.393(6) . ?
C8 H8 0.9500 . ?
C9 C12 1.510(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.409(6) . ?
C13 C20 1.529(6) . ?
C13 Ir1 2.121(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.512(7) . ?
C14 Ir1 2.112(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.525(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.525(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.390(6) . ?
C17 Ir1 2.166(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.509(7) . ?
C18 Ir1 2.158(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.531(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N4 1.335(5) . ?
C21 N3 1.378(5) . ?
C21 Ir2 2.043(4) . ?
C22 C23 1.352(6) . ?
C22 N3 1.389(5) . ?
C22 H22 0.9500 . ?
C23 N4 1.381(5) . ?
C23 H23 0.9500 . ?
C24 C29 1.396(6) . ?
C24 C25 1.401(6) . ?
C24 N3 1.434(5) . ?
C25 C26 1.394(6) . ?
C25 C30 1.502(6) . ?
C26 C27 1.384(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(7) . ?
C27 C31 1.513(6) . ?
C28 C29 1.396(6) . ?
C28 H28 0.9500 . ?
C29 C32 1.502(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.404(7) . ?
C33 C40 1.525(6) . ?
C33 Ir2 2.135(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.505(7) . ?
C34 Ir2 2.118(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.536(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.514(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.395(6) . ?
C37 Ir2 2.168(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.509(7) . ?
C38 Ir2 2.159(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.529(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
Ir1 N4 2.068(3) . ?
Ir1 Ir2 3.1407(2) . ?
Ir2 N1 2.067(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 106.1(3) . . ?
N1 C1 Ir1 116.3(3) . . ?
N2 C1 Ir1 137.6(3) . . ?
C3 C2 N1 108.5(4) . . ?
C3 C2 H2 125.8 . . ?
N1 C2 H2 125.8 . . ?
C2 C3 N2 106.4(4) . . ?
C2 C3 H3 126.8 . . ?
N2 C3 H3 126.8 . . ?
C9 C4 C5 122.0(4) . . ?
C9 C4 N2 119.9(4) . . ?
C5 C4 N2 118.1(4) . . ?
C6 C5 C4 117.4(4) . . ?
C6 C5 C10 121.0(4) . . ?
C4 C5 C10 121.6(4) . . ?
C7 C6 C5 122.5(5) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C6 C7 C8 118.2(4) . . ?
C6 C7 C11 120.7(5) . . ?
C8 C7 C11 121.1(5) . . ?
C7 C8 C9 122.4(4) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C4 C9 C8 117.6(4) . . ?
C4 C9 C12 120.9(4) . . ?
C8 C9 C12 121.5(4) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C20 122.3(4) . . ?
C14 C13 Ir1 70.2(2) . . ?
C20 C13 Ir1 114.3(3) . . ?
C14 C13 H13 118.8 . . ?
C20 C13 H13 118.8 . . ?
Ir1 C13 H13 85.7 . . ?
C13 C14 C15 123.0(4) . . ?
C13 C14 Ir1 70.9(2) . . ?
C15 C14 Ir1 111.7(3) . . ?
C13 C14 H14 118.5 . . ?
C15 C14 H14 118.5 . . ?
Ir1 C14 H14 87.4 . . ?
C14 C15 C16 114.1(4) . . ?
C14 C15 H15A 108.7 . . ?
C16 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
C16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C15 C16 C17 112.9(4) . . ?
C15 C16 H16A 109.0 . . ?
C17 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C16 122.8(5) . . ?
C18 C17 Ir1 70.9(2) . . ?
C16 C17 Ir1 112.4(3) . . ?
C18 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
Ir1 C17 H17 86.7 . . ?
C17 C18 C19 124.7(4) . . ?
C17 C18 Ir1 71.5(2) . . ?
C19 C18 Ir1 111.1(3) . . ?
C17 C18 H18 117.7 . . ?
C19 C18 H18 117.7 . . ?
Ir1 C18 H18 87.4 . . ?
C18 C19 C20 113.0(4) . . ?
C18 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C13 C20 C19 112.2(4) . . ?
C13 C20 H20A 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C13 C20 H20B 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
N4 C21 N3 106.7(3) . . ?
N4 C21 Ir2 117.4(3) . . ?
N3 C21 Ir2 135.9(3) . . ?
C23 C22 N3 106.4(4) . . ?
C23 C22 H22 126.8 . . ?
N3 C22 H22 126.8 . . ?
C22 C23 N4 108.3(4) . . ?
C22 C23 H23 125.9 . . ?
N4 C23 H23 125.9 . . ?
C29 C24 C25 121.6(4) . . ?
C29 C24 N3 119.4(4) . . ?
C25 C24 N3 118.9(4) . . ?
C26 C25 C24 118.1(4) . . ?
C26 C25 C30 120.6(4) . . ?
C24 C25 C30 121.3(4) . . ?
C27 C26 C25 121.9(4) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C26 C27 C28 118.4(4) . . ?
C26 C27 C31 120.8(5) . . ?
C28 C27 C31 120.8(5) . . ?
C27 C28 C29 122.1(4) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C24 C29 C28 117.8(4) . . ?
C24 C29 C32 121.2(4) . . ?
C28 C29 C32 120.9(4) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C40 122.3(4) . . ?
C34 C33 Ir2 70.1(3) . . ?
C40 C33 Ir2 113.8(3) . . ?
C34 C33 H33 118.9 . . ?
C40 C33 H33 118.9 . . ?
Ir2 C33 H33 86.3 . . ?
C33 C34 C35 124.0(4) . . ?
C33 C34 Ir2 71.4(2) . . ?
C35 C34 Ir2 111.2(4) . . ?
C33 C34 H34 118.0 . . ?
C35 C34 H34 118.0 . . ?
Ir2 C34 H34 87.5 . . ?
C34 C35 C36 113.9(4) . . ?
C34 C35 H35A 108.8 . . ?
C36 C35 H35A 108.8 . . ?
C34 C35 H35B 108.8 . . ?
C36 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C37 C36 C35 113.0(4) . . ?
C37 C36 H36A 109.0 . . ?
C35 C36 H36A 109.0 . . ?
C37 C36 H36B 109.0 . . ?
C35 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C38 C37 C36 123.4(5) . . ?
C38 C37 Ir2 70.9(2) . . ?
C36 C37 Ir2 112.3(3) . . ?
C38 C37 H37 118.3 . . ?
C36 C37 H37 118.3 . . ?
Ir2 C37 H37 86.9 . . ?
C37 C38 C39 124.7(4) . . ?
C37 C38 Ir2 71.5(3) . . ?
C39 C38 Ir2 111.0(3) . . ?
C37 C38 H38 117.7 . . ?
C39 C38 H38 117.7 . . ?
Ir2 C38 H38 87.4 . . ?
C38 C39 C40 113.0(4) . . ?
C38 C39 H39A 109.0 . . ?
C40 C39 H39A 109.0 . . ?
C38 C39 H39B 109.0 . . ?
C40 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
C33 C40 C39 112.6(4) . . ?
C33 C40 H40A 109.1 . . ?
C39 C40 H40A 109.1 . . ?
C33 C40 H40B 109.1 . . ?
C39 C40 H40B 109.1 . . ?
H40A C40 H40B 107.8 . . ?
C1 Ir1 N4 86.91(14) . . ?
C1 Ir1 C14 93.54(16) . . ?
N4 Ir1 C14 159.01(16) . . ?
C1 Ir1 C13 97.38(16) . . ?
N4 Ir1 C13 161.72(16) . . ?
C14 Ir1 C13 38.87(17) . . ?
C1 Ir1 C18 160.11(16) . . ?
N4 Ir1 C18 88.70(16) . . ?
C14 Ir1 C18 97.44(17) . . ?
C13 Ir1 C18 81.24(18) . . ?
C1 Ir1 C17 161.87(17) . . ?
N4 Ir1 C17 91.13(16) . . ?
C14 Ir1 C17 81.95(18) . . ?
C13 Ir1 C17 90.11(18) . . ?
C18 Ir1 C17 37.52(17) . . ?
C1 Ir1 Ir2 63.95(11) . . ?
N4 Ir1 Ir2 64.09(9) . . ?
C14 Ir1 Ir2 134.28(13) . . ?
C13 Ir1 Ir2 101.81(12) . . ?
C18 Ir1 Ir2 96.76(12) . . ?
C17 Ir1 Ir2 130.63(12) . . ?
C21 Ir2 N1 86.62(14) . . ?
C21 Ir2 C34 93.35(17) . . ?
N1 Ir2 C34 158.89(18) . . ?
C21 Ir2 C33 97.63(16) . . ?
N1 Ir2 C33 162.20(16) . . ?
C34 Ir2 C33 38.56(18) . . ?
C21 Ir2 C38 160.66(16) . . ?
N1 Ir2 C38 89.08(17) . . ?
C34 Ir2 C38 97.36(18) . . ?
C33 Ir2 C38 81.20(18) . . ?
C21 Ir2 C37 161.24(18) . . ?
N1 Ir2 C37 91.32(17) . . ?
C34 Ir2 C37 81.96(19) . . ?
C33 Ir2 C37 90.01(19) . . ?
C38 Ir2 C37 37.60(17) . . ?
C21 Ir2 Ir1 63.58(10) . . ?
N1 Ir2 Ir1 64.35(9) . . ?
C34 Ir2 Ir1 133.83(15) . . ?
C33 Ir2 Ir1 102.02(13) . . ?
C38 Ir2 Ir1 97.62(12) . . ?
C37 Ir2 Ir1 131.54(13) . . ?
C1 N1 C2 109.3(3) . . ?
C1 N1 Ir2 114.7(3) . . ?
C2 N1 Ir2 134.5(3) . . ?
C1 N2 C3 109.7(3) . . ?
C1 N2 C4 127.2(3) . . ?
C3 N2 C4 123.1(3) . . ?
C21 N3 C22 109.1(3) . . ?
C21 N3 C24 126.9(3) . . ?
C22 N3 C24 124.0(3) . . ?
C21 N4 C23 109.6(3) . . ?
C21 N4 Ir1 114.3(3) . . ?
C23 N4 Ir1 134.9(3) . . ?

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 C2 C3 N2 -1.1(6) . . . . ?
C9 C4 C5 C6 -1.8(6) . . . . ?
N2 C4 C5 C6 178.2(4) . . . . ?
C9 C4 C5 C10 180.0(5) . . . . ?
N2 C4 C5 C10 0.0(6) . . . . ?
C4 C5 C6 C7 0.8(7) . . . . ?
C10 C5 C6 C7 179.0(5) . . . . ?
C5 C6 C7 C8 0.6(7) . . . . ?
C5 C6 C7 C11 -179.5(5) . . . . ?
C6 C7 C8 C9 -1.1(7) . . . . ?
C11 C7 C8 C9 179.0(5) . . . . ?
C5 C4 C9 C8 1.4(6) . . . . ?
N2 C4 C9 C8 -178.6(4) . . . . ?
C5 C4 C9 C12 -178.1(4) . . . . ?
N2 C4 C9 C12 1.8(6) . . . . ?
C7 C8 C9 C4 0.1(7) . . . . ?
C7 C8 C9 C12 179.6(5) . . . . ?
C20 C13 C14 C15 2.9(7) . . . . ?
Ir1 C13 C14 C15 -104.0(4) . . . . ?
C20 C13 C14 Ir1 106.8(4) . . . . ?
C13 C14 C15 C16 51.1(6) . . . . ?
Ir1 C14 C15 C16 -29.6(5) . . . . ?
C14 C15 C16 C17 25.6(6) . . . . ?
C15 C16 C17 C18 -90.6(5) . . . . ?
C15 C16 C17 Ir1 -9.5(5) . . . . ?
C16 C17 C18 C19 1.6(7) . . . . ?
Ir1 C17 C18 C19 -103.3(4) . . . . ?
C16 C17 C18 Ir1 104.9(4) . . . . ?
C17 C18 C19 C20 50.1(6) . . . . ?
Ir1 C18 C19 C20 -31.5(5) . . . . ?
C14 C13 C20 C19 -93.2(5) . . . . ?
Ir1 C13 C20 C19 -12.0(5) . . . . ?
C18 C19 C20 C13 28.6(6) . . . . ?
N3 C22 C23 N4 -1.4(5) . . . . ?
C29 C24 C25 C26 -0.1(6) . . . . ?
N3 C24 C25 C26 -179.7(4) . . . . ?
C29 C24 C25 C30 -177.8(4) . . . . ?
N3 C24 C25 C30 2.6(6) . . . . ?
C24 C25 C26 C27 0.0(7) . . . . ?
C30 C25 C26 C27 177.7(5) . . . . ?
C25 C26 C27 C28 -0.2(7) . . . . ?
C25 C26 C27 C31 179.2(4) . . . . ?
C26 C27 C28 C29 0.6(7) . . . . ?
C31 C27 C28 C29 -178.8(4) . . . . ?
C25 C24 C29 C28 0.5(6) . . . . ?
N3 C24 C29 C28 -180.0(4) . . . . ?
C25 C24 C29 C32 179.9(4) . . . . ?
N3 C24 C29 C32 -0.6(6) . . . . ?
C27 C28 C29 C24 -0.7(7) . . . . ?
C27 C28 C29 C32 179.9(4) . . . . ?
C40 C33 C34 C35 2.8(7) . . . . ?
Ir2 C33 C34 C35 -103.4(5) . . . . ?
C40 C33 C34 Ir2 106.2(4) . . . . ?
C33 C34 C35 C36 50.2(7) . . . . ?
Ir2 C34 C35 C36 -31.1(6) . . . . ?
C34 C35 C36 C37 26.5(7) . . . . ?
C35 C36 C37 C38 -90.3(6) . . . . ?
C35 C36 C37 Ir2 -9.2(6) . . . . ?
C36 C37 C38 C39 1.4(7) . . . . ?
Ir2 C37 C38 C39 -103.2(4) . . . . ?
C36 C37 C38 Ir2 104.6(5) . . . . ?
C37 C38 C39 C40 49.7(6) . . . . ?
Ir2 C38 C39 C40 -31.9(5) . . . . ?
C34 C33 C40 C39 -93.1(5) . . . . ?
Ir2 C33 C40 C39 -12.5(5) . . . . ?
C38 C39 C40 C33 29.2(6) . . . . ?
N1 C1 Ir1 N4 56.0(3) . . . . ?
N2 C1 Ir1 N4 -126.3(4) . . . . ?
N1 C1 Ir1 C14 -145.1(3) . . . . ?
N2 C1 Ir1 C14 32.7(5) . . . . ?
N1 C1 Ir1 C13 -106.2(3) . . . . ?
N2 C1 Ir1 C13 71.6(5) . . . . ?
N1 C1 Ir1 C18 -21.5(7) . . . . ?
N2 C1 Ir1 C18 156.2(5) . . . . ?
N1 C1 Ir1 C17 140.1(5) . . . . ?
N2 C1 Ir1 C17 -42.1(8) . . . . ?
N1 C1 Ir1 Ir2 -6.6(3) . . . . ?
N2 C1 Ir1 Ir2 171.2(5) . . . . ?
C13 C14 Ir1 C1 97.4(3) . . . . ?
C15 C14 Ir1 C1 -143.8(3) . . . . ?
C13 C14 Ir1 N4 -172.0(4) . . . . ?
C15 C14 Ir1 N4 -53.2(6) . . . . ?
C15 C14 Ir1 C13 118.9(4) . . . . ?
C13 C14 Ir1 C18 -66.0(3) . . . . ?
C15 C14 Ir1 C18 52.9(3) . . . . ?
C13 C14 Ir1 C17 -100.3(3) . . . . ?
C15 C14 Ir1 C17 18.6(3) . . . . ?
C13 C14 Ir1 Ir2 41.0(3) . . . . ?
C15 C14 Ir1 Ir2 159.9(2) . . . . ?
C14 C13 Ir1 C1 -86.5(3) . . . . ?
C20 C13 Ir1 C1 156.1(3) . . . . ?
C14 C13 Ir1 N4 170.9(4) . . . . ?
C20 C13 Ir1 N4 53.5(6) . . . . ?
C20 C13 Ir1 C14 -117.4(4) . . . . ?
C14 C13 Ir1 C18 113.6(3) . . . . ?
C20 C13 Ir1 C18 -3.9(3) . . . . ?
C14 C13 Ir1 C17 77.0(3) . . . . ?
C20 C13 Ir1 C17 -40.5(3) . . . . ?
C14 C13 Ir1 Ir2 -151.3(2) . . . . ?
C20 C13 Ir1 Ir2 91.3(3) . . . . ?
C17 C18 Ir1 C1 170.8(4) . . . . ?
C19 C18 Ir1 C1 -68.3(6) . . . . ?
C17 C18 Ir1 N4 93.6(3) . . . . ?
C19 C18 Ir1 N4 -145.5(3) . . . . ?
C17 C18 Ir1 C14 -66.3(3) . . . . ?
C19 C18 Ir1 C14 54.7(3) . . . . ?
C17 C18 Ir1 C13 -101.8(3) . . . . ?
C19 C18 Ir1 C13 19.2(3) . . . . ?
C19 C18 Ir1 C17 121.0(5) . . . . ?
C17 C18 Ir1 Ir2 157.3(3) . . . . ?
C19 C18 Ir1 Ir2 -81.8(3) . . . . ?
C18 C17 Ir1 C1 -169.9(5) . . . . ?
C16 C17 Ir1 C1 71.6(7) . . . . ?
C18 C17 Ir1 N4 -86.4(3) . . . . ?
C16 C17 Ir1 N4 155.1(4) . . . . ?
C18 C17 Ir1 C14 113.5(3) . . . . ?
C16 C17 Ir1 C14 -5.0(4) . . . . ?
C18 C17 Ir1 C13 75.4(3) . . . . ?
C16 C17 Ir1 C13 -43.1(4) . . . . ?
C16 C17 Ir1 C18 -118.5(5) . . . . ?
C18 C17 Ir1 Ir2 -30.4(3) . . . . ?
C16 C17 Ir1 Ir2 -148.9(3) . . . . ?
N4 C21 Ir2 N1 56.7(3) . . . . ?
N3 C21 Ir2 N1 -124.1(4) . . . . ?
N4 C21 Ir2 C34 -144.5(3) . . . . ?
N3 C21 Ir2 C34 34.7(4) . . . . ?
N4 C21 Ir2 C33 -105.9(3) . . . . ?
N3 C21 Ir2 C33 73.2(4) . . . . ?
N4 C21 Ir2 C38 -20.8(7) . . . . ?
N3 C21 Ir2 C38 158.4(5) . . . . ?
N4 C21 Ir2 C37 140.8(5) . . . . ?
N3 C21 Ir2 C37 -40.0(8) . . . . ?
N4 C21 Ir2 Ir1 -6.3(2) . . . . ?
N3 C21 Ir2 Ir1 172.9(4) . . . . ?
C33 C34 Ir2 C21 98.0(3) . . . . ?
C35 C34 Ir2 C21 -141.8(4) . . . . ?
C33 C34 Ir2 N1 -172.7(4) . . . . ?
C35 C34 Ir2 N1 -52.5(6) . . . . ?
C35 C34 Ir2 C33 120.1(5) . . . . ?
C33 C34 Ir2 C38 -65.8(3) . . . . ?
C35 C34 Ir2 C38 54.3(4) . . . . ?
C33 C34 Ir2 C37 -100.2(3) . . . . ?
C35 C34 Ir2 C37 19.9(4) . . . . ?
C33 C34 Ir2 Ir1 42.2(3) . . . . ?
C35 C34 Ir2 Ir1 162.4(3) . . . . ?
C34 C33 Ir2 C21 -85.8(3) . . . . ?
C40 C33 Ir2 C21 156.8(3) . . . . ?
C34 C33 Ir2 N1 171.4(4) . . . . ?
C40 C33 Ir2 N1 53.9(7) . . . . ?
C40 C33 Ir2 C34 -117.5(5) . . . . ?
C34 C33 Ir2 C38 113.7(3) . . . . ?
C40 C33 Ir2 C38 -3.7(3) . . . . ?
C34 C33 Ir2 C37 77.0(3) . . . . ?
C40 C33 Ir2 C37 -40.4(4) . . . . ?
C34 C33 Ir2 Ir1 -150.3(3) . . . . ?
C40 C33 Ir2 Ir1 92.3(3) . . . . ?
C37 C38 Ir2 C21 170.4(4) . . . . ?
C39 C38 Ir2 C21 -68.6(6) . . . . ?
C37 C38 Ir2 N1 93.4(3) . . . . ?
C39 C38 Ir2 N1 -145.7(3) . . . . ?
C37 C38 Ir2 C34 -66.5(3) . . . . ?
C39 C38 Ir2 C34 54.5(3) . . . . ?
C37 C38 Ir2 C33 -101.6(3) . . . . ?
C39 C38 Ir2 C33 19.3(3) . . . . ?
C39 C38 Ir2 C37 120.9(5) . . . . ?
C37 C38 Ir2 Ir1 157.3(3) . . . . ?
C39 C38 Ir2 Ir1 -81.7(3) . . . . ?
C38 C37 Ir2 C21 -170.1(5) . . . . ?
C36 C37 Ir2 C21 70.7(7) . . . . ?
C38 C37 Ir2 N1 -86.8(3) . . . . ?
C36 C37 Ir2 N1 154.1(4) . . . . ?
C38 C37 Ir2 C34 113.3(3) . . . . ?
C36 C37 Ir2 C34 -5.8(4) . . . . ?
C38 C37 Ir2 C33 75.5(3) . . . . ?
C36 C37 Ir2 C33 -43.7(4) . . . . ?
C36 C37 Ir2 C38 -119.2(5) . . . . ?
C38 C37 Ir2 Ir1 -30.7(4) . . . . ?
C36 C37 Ir2 Ir1 -149.9(3) . . . . ?
C1 Ir1 Ir2 C21 103.81(17) . . . . ?
N4 Ir1 Ir2 C21 3.98(16) . . . . ?
C14 Ir1 Ir2 C21 171.4(2) . . . . ?
C13 Ir1 Ir2 C21 -163.68(17) . . . . ?
C18 Ir1 Ir2 C21 -81.26(17) . . . . ?
C17 Ir1 Ir2 C21 -63.2(2) . . . . ?
C1 Ir1 Ir2 N1 4.28(17) . . . . ?
N4 Ir1 Ir2 N1 -95.55(15) . . . . ?
C14 Ir1 Ir2 N1 71.9(2) . . . . ?
C13 Ir1 Ir2 N1 96.80(17) . . . . ?
C18 Ir1 Ir2 N1 179.22(17) . . . . ?
C17 Ir1 Ir2 N1 -162.7(2) . . . . ?
C1 Ir1 Ir2 C34 171.1(2) . . . . ?
N4 Ir1 Ir2 C34 71.2(2) . . . . ?
C14 Ir1 Ir2 C34 -121.3(2) . . . . ?
C13 Ir1 Ir2 C34 -96.4(2) . . . . ?
C18 Ir1 Ir2 C34 -14.0(2) . . . . ?
C17 Ir1 Ir2 C34 4.1(2) . . . . ?
C1 Ir1 Ir2 C33 -163.57(17) . . . . ?
N4 Ir1 Ir2 C33 96.60(16) . . . . ?
C14 Ir1 Ir2 C33 -96.0(2) . . . . ?
C13 Ir1 Ir2 C33 -71.06(18) . . . . ?
C18 Ir1 Ir2 C33 11.36(18) . . . . ?
C17 Ir1 Ir2 C33 29.4(2) . . . . ?
C1 Ir1 Ir2 C38 -81.00(18) . . . . ?
N4 Ir1 Ir2 C38 179.17(17) . . . . ?
C14 Ir1 Ir2 C38 -13.4(2) . . . . ?
C13 Ir1 Ir2 C38 11.51(19) . . . . ?
C18 Ir1 Ir2 C38 93.93(19) . . . . ?
C17 Ir1 Ir2 C38 112.0(2) . . . . ?
C1 Ir1 Ir2 C37 -62.7(2) . . . . ?
N4 Ir1 Ir2 C37 -162.5(2) . . . . ?
C14 Ir1 Ir2 C37 4.9(3) . . . . ?
C13 Ir1 Ir2 C37 29.8(2) . . . . ?
C18 Ir1 Ir2 C37 112.2(2) . . . . ?
C17 Ir1 Ir2 C37 130.3(3) . . . . ?
N2 C1 N1 C2 -0.2(5) . . . . ?
Ir1 C1 N1 C2 178.2(3) . . . . ?
N2 C1 N1 Ir2 -168.5(3) . . . . ?
Ir1 C1 N1 Ir2 10.0(4) . . . . ?
C3 C2 N1 C1 0.8(6) . . . . ?
C3 C2 N1 Ir2 165.8(4) . . . . ?
C21 Ir2 N1 C1 -68.7(3) . . . . ?
C34 Ir2 N1 C1 -159.2(4) . . . . ?
C33 Ir2 N1 C1 35.8(7) . . . . ?
C38 Ir2 N1 C1 92.4(3) . . . . ?
C37 Ir2 N1 C1 130.0(3) . . . . ?
Ir1 Ir2 N1 C1 -6.5(2) . . . . ?
C21 Ir2 N1 C2 127.0(4) . . . . ?
C34 Ir2 N1 C2 36.4(7) . . . . ?
C33 Ir2 N1 C2 -128.5(6) . . . . ?
C38 Ir2 N1 C2 -71.9(4) . . . . ?
C37 Ir2 N1 C2 -34.4(4) . . . . ?
Ir1 Ir2 N1 C2 -170.8(5) . . . . ?
N1 C1 N2 C3 -0.4(5) . . . . ?
Ir1 C1 N2 C3 -178.4(4) . . . . ?
N1 C1 N2 C4 177.7(4) . . . . ?
Ir1 C1 N2 C4 -0.2(7) . . . . ?
C2 C3 N2 C1 0.9(5) . . . . ?
C2 C3 N2 C4 -177.3(4) . . . . ?
C9 C4 N2 C1 76.3(6) . . . . ?
C5 C4 N2 C1 -103.8(5) . . . . ?
C9 C4 N2 C3 -105.8(5) . . . . ?
C5 C4 N2 C3 74.2(6) . . . . ?
N4 C21 N3 C22 -0.2(4) . . . . ?
Ir2 C21 N3 C22 -179.4(3) . . . . ?
N4 C21 N3 C24 -178.0(4) . . . . ?
Ir2 C21 N3 C24 2.8(7) . . . . ?
C23 C22 N3 C21 0.9(5) . . . . ?
C23 C22 N3 C24 178.8(4) . . . . ?
C29 C24 N3 C21 65.5(6) . . . . ?
C25 C24 N3 C21 -114.9(5) . . . . ?
C29 C24 N3 C22 -112.0(5) . . . . ?
C25 C24 N3 C22 67.6(6) . . . . ?
N3 C21 N4 C23 -0.7(4) . . . . ?
Ir2 C21 N4 C23 178.7(3) . . . . ?
N3 C21 N4 Ir1 -170.1(2) . . . . ?
Ir2 C21 N4 Ir1 9.4(4) . . . . ?
C22 C23 N4 C21 1.3(5) . . . . ?
C22 C23 N4 Ir1 167.6(3) . . . . ?
C1 Ir1 N4 C21 -68.4(3) . . . . ?
C14 Ir1 N4 C21 -160.2(4) . . . . ?
C13 Ir1 N4 C21 35.9(6) . . . . ?
C18 Ir1 N4 C21 92.2(3) . . . . ?
C17 Ir1 N4 C21 129.6(3) . . . . ?
Ir2 Ir1 N4 C21 -6.0(2) . . . . ?
C1 Ir1 N4 C23 125.8(4) . . . . ?
C14 Ir1 N4 C23 34.0(7) . . . . ?
C13 Ir1 N4 C23 -129.9(5) . . . . ?
C18 Ir1 N4 C23 -73.6(4) . . . . ?
C17 Ir1 N4 C23 -36.2(4) . . . . ?
Ir2 Ir1 N4 C23 -171.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        32.05
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         4.207
_refine_diff_density_min         -2.788
_refine_diff_density_rms         0.180
####################################################################### 
# 
# 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_pbad130207_02
_database_code_depnum_ccdc_archive 'CCDC 1052657'
_audit_update_record             
;
2015-03-06 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H50 N4 Rh2'
_chemical_formula_sum            'C40 H50 N4 Rh2'
_chemical_formula_weight         792.66

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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   12.4452(7)
_cell_length_b                   18.7469(10)
_cell_length_c                   17.5877(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.594(3)
_cell_angle_gamma                90.00
_cell_volume                     3568.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8793
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      30.00

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7887
_exptl_absorpt_correction_T_max  0.9447
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32340
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         30.11
_reflns_number_total             10482
_reflns_number_gt                7272
_reflns_threshold_expression     I>2σ(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0349P)²+1.5074P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10482
_refine_ls_number_parameters     421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0815
_refine_ls_wR_factor_gt          0.0695
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0206(2) 0.86004(13) 0.84537(15) 0.0198(5) Uani 1 1 d . . .
C2 C 1.0847(3) 0.92877(16) 0.96508(18) 0.0324(6) Uani 1 1 d . . .
H2 H 1.1346 0.9578 1.0144 0.039 Uiso 1 1 calc R . .
C3 C 0.9660(3) 0.91009(15) 0.93541(18) 0.0309(6) Uani 1 1 d . . .
H3 H 0.9173 0.9235 0.9610 0.037 Uiso 1 1 calc R . .
C4 C 1.2398(2) 0.90500(13) 0.91797(17) 0.0233(5) Uani 1 1 d . . .
C5 C 1.2524(2) 0.94195(13) 0.85377(18) 0.0276(6) Uani 1 1 d . . .
C6 C 1.3708(3) 0.94855(15) 0.8648(2) 0.0336(6) Uani 1 1 d . . .
H6 H 1.3811 0.9733 0.8217 0.040 Uiso 1 1 calc R . .
C7 C 1.4745(3) 0.92008(15) 0.9369(2) 0.0321(6) Uani 1 1 d . . .
C8 C 1.4576(2) 0.88392(15) 0.99820(19) 0.0331(6) Uani 1 1 d . . .
H8 H 1.5277 0.8644 1.0477 0.040 Uiso 1 1 calc R . .
C9 C 1.3413(2) 0.87486(15) 0.99049(18) 0.0282(6) Uani 1 1 d . . .
C10 C 1.1420(3) 0.97265(17) 0.7748(2) 0.0421(8) Uani 1 1 d . . .
H10A H 1.0986 0.9346 0.7323 0.063 Uiso 1 1 calc R . .
H10B H 1.1693 1.0091 0.7481 0.063 Uiso 1 1 calc R . .
H10C H 1.0860 0.9943 0.7926 0.063 Uiso 1 1 calc R . .
C11 C 1.6017(3) 0.93001(18) 0.9476(2) 0.0463(8) Uani 1 1 d . . .
H11A H 1.6227 0.9808 0.9547 0.070 Uiso 1 1 calc R . .
H11B H 1.6025 0.9118 0.8957 0.070 Uiso 1 1 calc R . .
H11C H 1.6623 0.9038 0.9994 0.070 Uiso 1 1 calc R . .
C12 C 1.3262(3) 0.83236(19) 1.0575(2) 0.0444(8) Uani 1 1 d . . .
H12A H 1.3161 0.8650 1.0970 0.067 Uiso 1 1 calc R . .
H12B H 1.3997 0.8027 1.0912 0.067 Uiso 1 1 calc R . .
H12C H 1.2531 0.8018 1.0278 0.067 Uiso 1 1 calc R . .
C13 C 0.7475(2) 0.86778(13) 0.68218(16) 0.0209(5) Uani 1 1 d . . .
C14 C 0.6955(3) 0.93869(16) 0.56558(19) 0.0360(7) Uani 1 1 d . . .
H14 H 0.6504 0.9696 0.5173 0.043 Uiso 1 1 calc R . .
C15 C 0.8119(3) 0.91516(17) 0.59594(18) 0.0347(7) Uani 1 1 d . . .
H15 H 0.8635 0.9264 0.5720 0.042 Uiso 1 1 calc R . .
C16 C 0.5318(2) 0.91840(14) 0.60456(17) 0.0244(5) Uani 1 1 d . . .
C17 C 0.5108(3) 0.96338(15) 0.65896(18) 0.0300(6) Uani 1 1 d . . .
C18 C 0.3901(3) 0.96865(15) 0.6440(2) 0.0357(7) Uani 1 1 d . . .
H18 H 0.3740 0.9990 0.6805 0.043 Uiso 1 1 calc R . .
C19 C 0.2931(3) 0.93150(16) 0.5781(2) 0.0344(7) Uani 1 1 d . . .
C20 C 0.3176(3) 0.88878(15) 0.52477(19) 0.0331(6) Uani 1 1 d . . .
H20 H 0.2514 0.8636 0.4785 0.040 Uiso 1 1 calc R . .
C21 C 0.4360(2) 0.88112(14) 0.53623(17) 0.0276(6) Uani 1 1 d . . .
C22 C 0.6162(3) 1.00440(19) 0.7315(2) 0.0520(9) Uani 1 1 d . . .
H22A H 0.6724 0.9711 0.7765 0.078 Uiso 1 1 calc R . .
H22B H 0.5833 1.0383 0.7573 0.078 Uiso 1 1 calc R . .
H22C H 0.6612 1.0304 0.7076 0.078 Uiso 1 1 calc R . .
C23 C 0.1628(3) 0.9384(2) 0.5633(3) 0.0584(11) Uani 1 1 d . . .
H23A H 0.1543 0.9090 0.6061 0.088 Uiso 1 1 calc R . .
H23B H 0.1037 0.9222 0.5041 0.088 Uiso 1 1 calc R . .
H23C H 0.1462 0.9884 0.5702 0.088 Uiso 1 1 calc R . .
C24 C 0.4592(3) 0.83247(19) 0.4777(2) 0.0459(8) Uani 1 1 d . . .
H24A H 0.4760 0.8611 0.4381 0.069 Uiso 1 1 calc R . .
H24B H 0.3862 0.8027 0.4434 0.069 Uiso 1 1 calc R . .
H24C H 0.5306 0.8019 0.5135 0.069 Uiso 1 1 calc R . .
C25 C 1.0893(2) 0.70852(15) 0.8057(2) 0.0330(6) Uani 1 1 d . . .
H25 H 1.0605 0.7178 0.8457 0.040 Uiso 1 1 calc R . .
C26 C 1.1685(2) 0.75715(16) 0.8000(2) 0.0371(7) Uani 1 1 d . . .
H26 H 1.1957 0.7961 0.8397 0.045 Uiso 1 1 calc R . .
C27 C 1.2153(3) 0.7530(2) 0.7351(3) 0.0549(10) Uani 1 1 d . . .
H27A H 1.2791 0.7152 0.7543 0.066 Uiso 1 1 calc R . .
H27B H 1.2554 0.7989 0.7360 0.066 Uiso 1 1 calc R . .
C28 C 1.1145(3) 0.7373(2) 0.6409(3) 0.0567(10) Uani 1 1 d . . .
H28A H 1.1384 0.7590 0.6001 0.068 Uiso 1 1 calc R . .
H28B H 1.1090 0.6850 0.6314 0.068 Uiso 1 1 calc R . .
C29 C 0.9894(3) 0.76514(18) 0.6201(2) 0.0398(7) Uani 1 1 d . . .
H29 H 0.9681 0.8125 0.5984 0.048 Uiso 1 1 calc R . .
C30 C 0.9044(3) 0.72604(17) 0.63062(18) 0.0349(7) Uani 1 1 d . . .
H30 H 0.8274 0.7482 0.6143 0.042 Uiso 1 1 calc R . .
C31 C 0.9223(3) 0.65148(17) 0.6656(2) 0.0428(8) Uani 1 1 d . . .
H31A H 0.9185 0.6181 0.6207 0.051 Uiso 1 1 calc R . .
H31B H 0.8536 0.6395 0.6765 0.051 Uiso 1 1 calc R . .
C32 C 1.0462(3) 0.64083(17) 0.7510(2) 0.0427(8) Uani 1 1 d . . .
H32A H 1.0366 0.6024 0.7858 0.051 Uiso 1 1 calc R . .
H32B H 1.1100 0.6255 0.7364 0.051 Uiso 1 1 calc R . .
C33 C 0.8477(3) 0.72528(16) 0.88807(18) 0.0327(6) Uani 1 1 d . . .
H33 H 0.9274 0.7440 0.9054 0.039 Uiso 1 1 calc R . .
C34 C 0.7685(3) 0.76706(17) 0.90248(19) 0.0340(7) Uani 1 1 d . . .
H34 H 0.7957 0.8131 0.9270 0.041 Uiso 1 1 calc R . .
C35 C 0.6405(3) 0.74330(18) 0.8812(2) 0.0459(8) Uani 1 1 d . . .
H35A H 0.6204 0.7645 0.9242 0.055 Uiso 1 1 calc R . .
H35B H 0.6400 0.6908 0.8869 0.055 Uiso 1 1 calc R . .
C36 C 0.5411(3) 0.76469(18) 0.7892(2) 0.0439(8) Uani 1 1 d . . .
H36A H 0.4737 0.7290 0.7676 0.053 Uiso 1 1 calc R . .
H36B H 0.5059 0.8112 0.7926 0.053 Uiso 1 1 calc R . .
C37 C 0.5860(2) 0.77078(15) 0.72386(19) 0.0311(6) Uani 1 1 d . . .
H37 H 0.5634 0.8120 0.6878 0.037 Uiso 1 1 calc R . .
C38 C 0.6586(2) 0.71967(15) 0.71314(18) 0.0289(6) Uani 1 1 d . . .
H38 H 0.6876 0.7293 0.6733 0.035 Uiso 1 1 calc R . .
C39 C 0.6935(3) 0.64944(16) 0.7619(2) 0.0387(7) Uani 1 1 d . . .
H39A H 0.6974 0.6121 0.7235 0.046 Uiso 1 1 calc R . .
H39B H 0.6281 0.6357 0.7757 0.046 Uiso 1 1 calc R . .
C40 C 0.8179(3) 0.65240(16) 0.8471(2) 0.0413(8) Uani 1 1 d . . .
H40A H 0.8165 0.6180 0.8893 0.050 Uiso 1 1 calc R . .
H40B H 0.8842 0.6376 0.8349 0.050 Uiso 1 1 calc R . .
N1 N 1.11946(19) 0.89718(11) 0.90920(14) 0.0241(5) Uani 1 1 d . . .
N2 N 0.92698(19) 0.86834(11) 0.86182(13) 0.0227(4) Uani 1 1 d . . .
N3 N 0.65487(19) 0.90893(12) 0.61870(14) 0.0250(5) Uani 1 1 d . . .
N4 N 0.84372(19) 0.87200(12) 0.66761(14) 0.0248(5) Uani 1 1 d . . .
Rh1 Rh 0.988631(16) 0.801554(11) 0.737999(12) 0.02078(5) Uani 1 1 d . . .
Rh2 Rh 0.771762(16) 0.806383(10) 0.786768(12) 0.01890(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.342(3) . ?
C1 N1 1.376(3) . ?
C1 Rh1 2.045(2) . ?
C2 C3 1.347(4) . ?
C2 N1 1.387(3) . ?
C2 H2 0.9500 . ?
C3 N2 1.379(3) . ?
C3 H3 0.9500 . ?
C4 C9 1.397(4) . ?
C4 C5 1.398(4) . ?
C4 N1 1.435(3) . ?
C5 C6 1.393(4) . ?
C5 C10 1.505(4) . ?
C6 C7 1.394(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.376(4) . ?
C7 C11 1.510(4) . ?
C8 C9 1.395(4) . ?
C8 H8 0.9500 . ?
C9 C12 1.509(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N4 1.345(3) . ?
C13 N3 1.378(3) . ?
C13 Rh2 2.062(2) . ?
C14 C15 1.346(4) . ?
C14 N3 1.381(3) . ?
C14 H14 0.9500 . ?
C15 N4 1.381(3) . ?
C15 H15 0.9500 . ?
C16 C21 1.393(4) . ?
C16 C17 1.394(4) . ?
C16 N3 1.436(3) . ?
C17 C18 1.395(4) . ?
C17 C22 1.512(4) . ?
C18 C19 1.380(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(4) . ?
C19 C23 1.515(4) . ?
C20 C21 1.392(4) . ?
C20 H20 0.9500 . ?
C21 C24 1.506(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
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 C26 1.382(4) . ?
C25 C32 1.521(4) . ?
C25 Rh1 2.135(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.518(5) . ?
C26 Rh1 2.117(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.533(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.506(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.372(4) . ?
C29 Rh1 2.188(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.499(5) . ?
C30 Rh1 2.171(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.545(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.376(4) . ?
C33 C40 1.503(4) . ?
C33 Rh2 2.172(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.513(4) . ?
C34 Rh2 2.183(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.527(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.511(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.392(4) . ?
C37 Rh2 2.118(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.513(4) . ?
C38 Rh2 2.122(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.535(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
N2 Rh2 2.075(2) . ?
N4 Rh1 2.079(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
N2 C1 N1 106.7(2) . . ?
N2 C1 Rh1 117.87(17) . . ?
N1 C1 Rh1 135.44(18) . . ?
C3 C2 N1 106.3(2) . . ?
C3 C2 H2 126.9 . . ?
N1 C2 H2 126.9 . . ?
C2 C3 N2 108.8(2) . . ?
C2 C3 H3 125.6 . . ?
N2 C3 H3 125.6 . . ?
C9 C4 C5 121.7(2) . . ?
C9 C4 N1 118.8(2) . . ?
C5 C4 N1 119.4(2) . . ?
C6 C5 C4 117.7(3) . . ?
C6 C5 C10 121.0(3) . . ?
C4 C5 C10 121.3(3) . . ?
C5 C6 C7 122.2(3) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C8 C7 C6 118.1(3) . . ?
C8 C7 C11 121.3(3) . . ?
C6 C7 C11 120.6(3) . . ?
C7 C8 C9 122.5(3) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C8 C9 C4 117.8(3) . . ?
C8 C9 C12 120.8(3) . . ?
C4 C9 C12 121.4(2) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 N3 106.3(2) . . ?
N4 C13 Rh2 116.82(17) . . ?
N3 C13 Rh2 136.91(17) . . ?
C15 C14 N3 106.3(2) . . ?
C15 C14 H14 126.8 . . ?
N3 C14 H14 126.8 . . ?
C14 C15 N4 108.8(2) . . ?
C14 C15 H15 125.6 . . ?
N4 C15 H15 125.6 . . ?
C21 C16 C17 121.7(2) . . ?
C21 C16 N3 118.2(2) . . ?
C17 C16 N3 120.1(2) . . ?
C16 C17 C18 117.6(3) . . ?
C16 C17 C22 120.5(3) . . ?
C18 C17 C22 121.9(3) . . ?
C19 C18 C17 122.5(3) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C20 C19 C18 118.0(3) . . ?
C20 C19 C23 120.8(3) . . ?
C18 C19 C23 121.3(3) . . ?
C19 C20 C21 122.4(3) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C20 C21 C16 117.9(2) . . ?
C20 C21 C24 120.7(3) . . ?
C16 C21 C24 121.5(2) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
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 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C32 123.1(3) . . ?
C26 C25 Rh1 70.35(17) . . ?
C32 C25 Rh1 113.7(2) . . ?
C26 C25 H25 118.5 . . ?
C32 C25 H25 118.5 . . ?
Rh1 C25 H25 86.0 . . ?
C25 C26 C27 125.0(3) . . ?
C25 C26 Rh1 71.70(15) . . ?
C27 C26 Rh1 109.5(2) . . ?
C25 C26 H26 117.5 . . ?
C27 C26 H26 117.5 . . ?
Rh1 C26 H26 88.8 . . ?
C26 C27 C28 114.1(3) . . ?
C26 C27 H27A 108.7 . . ?
C28 C27 H27A 108.7 . . ?
C26 C27 H27B 108.7 . . ?
C28 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C29 C28 C27 113.1(3) . . ?
C29 C28 H28A 109.0 . . ?
C27 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
C27 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C30 C29 C28 123.7(3) . . ?
C30 C29 Rh1 70.99(16) . . ?
C28 C29 Rh1 111.4(2) . . ?
C30 C29 H29 118.2 . . ?
C28 C29 H29 118.2 . . ?
Rh1 C29 H29 87.6 . . ?
C29 C30 C31 125.8(3) . . ?
C29 C30 Rh1 72.31(17) . . ?
C31 C30 Rh1 109.96(19) . . ?
C29 C30 H30 117.1 . . ?
C31 C30 H30 117.1 . . ?
Rh1 C30 H30 87.6 . . ?
C30 C31 C32 113.2(3) . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.8 . . ?
C25 C32 C31 112.2(3) . . ?
C25 C32 H32A 109.2 . . ?
C31 C32 H32A 109.2 . . ?
C25 C32 H32B 109.2 . . ?
C31 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C34 C33 C40 125.2(3) . . ?
C34 C33 Rh2 72.05(16) . . ?
C40 C33 Rh2 109.81(19) . . ?
C34 C33 H33 117.4 . . ?
C40 C33 H33 117.4 . . ?
Rh2 C33 H33 88.1 . . ?
C33 C34 C35 123.3(3) . . ?
C33 C34 Rh2 71.12(15) . . ?
C35 C34 Rh2 111.8(2) . . ?
C33 C34 H34 118.4 . . ?
C35 C34 H34 118.4 . . ?
Rh2 C34 H34 87.2 . . ?
C34 C35 C36 112.9(2) . . ?
C34 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C37 C36 C35 114.5(2) . . ?
C37 C36 H36A 108.6 . . ?
C35 C36 H36A 108.6 . . ?
C37 C36 H36B 108.6 . . ?
C35 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
C38 C37 C36 124.0(3) . . ?
C38 C37 Rh2 70.97(15) . . ?
C36 C37 Rh2 110.2(2) . . ?
C38 C37 H37 118.0 . . ?
C36 C37 H37 118.0 . . ?
Rh2 C37 H37 88.8 . . ?
C37 C38 C39 123.1(3) . . ?
C37 C38 Rh2 70.70(16) . . ?
C39 C38 Rh2 113.74(19) . . ?
C37 C38 H38 118.5 . . ?
C39 C38 H38 118.5 . . ?
Rh2 C38 H38 85.7 . . ?
C38 C39 C40 113.0(2) . . ?
C38 C39 H39A 109.0 . . ?
C40 C39 H39A 109.0 . . ?
C38 C39 H39B 109.0 . . ?
C40 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
C33 C40 C39 113.1(3) . . ?
C33 C40 H40A 109.0 . . ?
C39 C40 H40A 109.0 . . ?
C33 C40 H40B 109.0 . . ?
C39 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C1 N1 C2 109.2(2) . . ?
C1 N1 C4 127.2(2) . . ?
C2 N1 C4 123.7(2) . . ?
C1 N2 C3 109.1(2) . . ?
C1 N2 Rh2 115.66(16) . . ?
C3 N2 Rh2 134.47(18) . . ?
C13 N3 C14 109.5(2) . . ?
C13 N3 C16 127.1(2) . . ?
C14 N3 C16 123.3(2) . . ?
C13 N4 C15 109.1(2) . . ?
C13 N4 Rh1 116.18(16) . . ?
C15 N4 Rh1 133.56(18) . . ?
C1 Rh1 N4 85.73(9) . . ?
C1 Rh1 C26 93.50(11) . . ?
N4 Rh1 C26 160.36(11) . . ?
C1 Rh1 C25 97.46(10) . . ?
N4 Rh1 C25 161.56(10) . . ?
C26 Rh1 C25 37.94(11) . . ?
C1 Rh1 C30 160.53(10) . . ?
N4 Rh1 C30 89.55(11) . . ?
C26 Rh1 C30 97.17(11) . . ?
C25 Rh1 C30 81.42(11) . . ?
C1 Rh1 C29 162.24(11) . . ?
N4 Rh1 C29 92.43(11) . . ?
C26 Rh1 C29 82.35(12) . . ?
C25 Rh1 C29 89.87(12) . . ?
C30 Rh1 C29 36.70(11) . . ?
C13 Rh2 N2 86.27(9) . . ?
C13 Rh2 C37 93.95(10) . . ?
N2 Rh2 C37 160.34(10) . . ?
C13 Rh2 C38 97.05(10) . . ?
N2 Rh2 C38 161.10(10) . . ?
C37 Rh2 C38 38.33(11) . . ?
C13 Rh2 C33 159.30(10) . . ?
N2 Rh2 C33 88.79(10) . . ?
C37 Rh2 C33 97.36(11) . . ?
C38 Rh2 C33 81.55(11) . . ?
C13 Rh2 C34 163.35(11) . . ?
N2 Rh2 C34 92.06(10) . . ?
C37 Rh2 C34 82.12(11) . . ?
C38 Rh2 C34 89.88(11) . . ?
C33 Rh2 C34 36.83(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 -0.7(3) . . . . ?
C9 C4 C5 C6 -0.6(4) . . . . ?
N1 C4 C5 C6 179.8(2) . . . . ?
C9 C4 C5 C10 178.5(3) . . . . ?
N1 C4 C5 C10 -1.0(4) . . . . ?
C4 C5 C6 C7 -0.3(4) . . . . ?
C10 C5 C6 C7 -179.4(3) . . . . ?
C5 C6 C7 C8 0.5(4) . . . . ?
C5 C6 C7 C11 -178.4(3) . . . . ?
C6 C7 C8 C9 0.1(4) . . . . ?
C11 C7 C8 C9 179.1(3) . . . . ?
C7 C8 C9 C4 -1.0(4) . . . . ?
C7 C8 C9 C12 177.6(3) . . . . ?
C5 C4 C9 C8 1.3(4) . . . . ?
N1 C4 C9 C8 -179.2(2) . . . . ?
C5 C4 C9 C12 -177.3(3) . . . . ?
N1 C4 C9 C12 2.2(4) . . . . ?
N3 C14 C15 N4 -0.7(4) . . . . ?
C21 C16 C17 C18 1.5(4) . . . . ?
N3 C16 C17 C18 -177.9(2) . . . . ?
C21 C16 C17 C22 -178.7(3) . . . . ?
N3 C16 C17 C22 1.9(4) . . . . ?
C16 C17 C18 C19 -0.2(4) . . . . ?
C22 C17 C18 C19 -180.0(3) . . . . ?
C17 C18 C19 C20 -1.1(4) . . . . ?
C17 C18 C19 C23 -179.9(3) . . . . ?
C18 C19 C20 C21 1.2(4) . . . . ?
C23 C19 C20 C21 180.0(3) . . . . ?
C19 C20 C21 C16 0.1(4) . . . . ?
C19 C20 C21 C24 178.5(3) . . . . ?
C17 C16 C21 C20 -1.4(4) . . . . ?
N3 C16 C21 C20 177.9(2) . . . . ?
C17 C16 C21 C24 -179.9(3) . . . . ?
N3 C16 C21 C24 -0.5(4) . . . . ?
C32 C25 C26 C27 4.7(5) . . . . ?
Rh1 C25 C26 C27 -101.4(3) . . . . ?
C32 C25 C26 Rh1 106.1(3) . . . . ?
C25 C26 C27 C28 46.5(5) . . . . ?
Rh1 C26 C27 C28 -34.4(4) . . . . ?
C26 C27 C28 C29 29.7(5) . . . . ?
C27 C28 C29 C30 -91.0(4) . . . . ?
C27 C28 C29 Rh1 -10.2(4) . . . . ?
C28 C29 C30 C31 1.4(5) . . . . ?
Rh1 C29 C30 C31 -102.2(3) . . . . ?
C28 C29 C30 Rh1 103.6(3) . . . . ?
C29 C30 C31 C32 48.3(4) . . . . ?
Rh1 C30 C31 C32 -33.9(3) . . . . ?
C26 C25 C32 C31 -93.2(3) . . . . ?
Rh1 C25 C32 C31 -11.9(3) . . . . ?
C30 C31 C32 C25 30.5(4) . . . . ?
C40 C33 C34 C35 2.2(4) . . . . ?
Rh2 C33 C34 C35 104.1(3) . . . . ?
C40 C33 C34 Rh2 -102.0(3) . . . . ?
C33 C34 C35 C36 -91.5(4) . . . . ?
Rh2 C34 C35 C36 -10.4(3) . . . . ?
C34 C35 C36 C37 28.7(4) . . . . ?
C35 C36 C37 C38 47.4(4) . . . . ?
C35 C36 C37 Rh2 -32.8(3) . . . . ?
C36 C37 C38 C39 4.4(4) . . . . ?
Rh2 C37 C38 C39 106.3(3) . . . . ?
C36 C37 C38 Rh2 -102.0(3) . . . . ?
C37 C38 C39 C40 -92.9(3) . . . . ?
Rh2 C38 C39 C40 -11.2(3) . . . . ?
C34 C33 C40 C39 48.9(4) . . . . ?
Rh2 C33 C40 C39 -32.7(3) . . . . ?
C38 C39 C40 C33 29.3(4) . . . . ?
N2 C1 N1 C2 -0.2(3) . . . . ?
Rh1 C1 N1 C2 178.2(2) . . . . ?
N2 C1 N1 C4 -178.8(2) . . . . ?
Rh1 C1 N1 C4 -0.4(4) . . . . ?
C3 C2 N1 C1 0.6(3) . . . . ?
C3 C2 N1 C4 179.2(2) . . . . ?
C9 C4 N1 C1 -114.5(3) . . . . ?
C5 C4 N1 C1 65.0(3) . . . . ?
C9 C4 N1 C2 67.1(3) . . . . ?
C5 C4 N1 C2 -113.3(3) . . . . ?
N1 C1 N2 C3 -0.2(3) . . . . ?
Rh1 C1 N2 C3 -178.94(17) . . . . ?
N1 C1 N2 Rh2 -171.57(15) . . . . ?
Rh1 C1 N2 Rh2 9.7(2) . . . . ?
C2 C3 N2 C1 0.6(3) . . . . ?
C2 C3 N2 Rh2 169.6(2) . . . . ?
N4 C13 N3 C14 -0.4(3) . . . . ?
Rh2 C13 N3 C14 179.2(2) . . . . ?
N4 C13 N3 C16 176.8(2) . . . . ?
Rh2 C13 N3 C16 -3.6(4) . . . . ?
C15 C14 N3 C13 0.7(3) . . . . ?
C15 C14 N3 C16 -176.7(3) . . . . ?
C21 C16 N3 C13 -102.3(3) . . . . ?
C17 C16 N3 C13 77.1(3) . . . . ?
C21 C16 N3 C14 74.5(3) . . . . ?
C17 C16 N3 C14 -106.1(3) . . . . ?
N3 C13 N4 C15 0.0(3) . . . . ?
Rh2 C13 N4 C15 -179.72(19) . . . . ?
N3 C13 N4 Rh1 -169.41(16) . . . . ?
Rh2 C13 N4 Rh1 10.9(2) . . . . ?
C14 C15 N4 C13 0.5(3) . . . . ?
C14 C15 N4 Rh1 167.3(2) . . . . ?
N2 C1 Rh1 N4 55.37(19) . . . . ?
N1 C1 Rh1 N4 -122.9(3) . . . . ?
N2 C1 Rh1 C26 -144.3(2) . . . . ?
N1 C1 Rh1 C26 37.4(3) . . . . ?
N2 C1 Rh1 C25 -106.4(2) . . . . ?
N1 C1 Rh1 C25 75.3(3) . . . . ?
N2 C1 Rh1 C30 -21.0(4) . . . . ?
N1 C1 Rh1 C30 160.7(3) . . . . ?
N2 C1 Rh1 C29 140.0(3) . . . . ?
N1 C1 Rh1 C29 -38.3(5) . . . . ?
C13 N4 Rh1 C1 -68.65(19) . . . . ?
C15 N4 Rh1 C1 125.3(3) . . . . ?
C13 N4 Rh1 C26 -157.1(3) . . . . ?
C15 N4 Rh1 C26 36.8(5) . . . . ?
C13 N4 Rh1 C25 32.2(4) . . . . ?
C15 N4 Rh1 C25 -133.9(3) . . . . ?
C13 N4 Rh1 C30 92.4(2) . . . . ?
C15 N4 Rh1 C30 -73.6(3) . . . . ?
C13 N4 Rh1 C29 129.0(2) . . . . ?
C15 N4 Rh1 C29 -37.0(3) . . . . ?
C25 C26 Rh1 C1 97.65(18) . . . . ?
C27 C26 Rh1 C1 -140.8(2) . . . . ?
C25 C26 Rh1 N4 -175.3(3) . . . . ?
C27 C26 Rh1 N4 -53.7(4) . . . . ?
C27 C26 Rh1 C25 121.6(3) . . . . ?
C25 C26 Rh1 C30 -66.04(19) . . . . ?
C27 C26 Rh1 C30 55.5(2) . . . . ?
C25 C26 Rh1 C29 -99.71(19) . . . . ?
C27 C26 Rh1 C29 21.8(2) . . . . ?
C26 C25 Rh1 C1 -86.11(19) . . . . ?
C32 C25 Rh1 C1 155.5(2) . . . . ?
C26 C25 Rh1 N4 175.0(3) . . . . ?
C32 C25 Rh1 N4 56.6(4) . . . . ?
C32 C25 Rh1 C26 -118.4(3) . . . . ?
C26 C25 Rh1 C30 113.52(19) . . . . ?
C32 C25 Rh1 C30 -4.9(2) . . . . ?
C26 C25 Rh1 C29 77.66(19) . . . . ?
C32 C25 Rh1 C29 -40.7(2) . . . . ?
C29 C30 Rh1 C1 170.4(3) . . . . ?
C31 C30 Rh1 C1 -67.0(4) . . . . ?
C29 C30 Rh1 N4 94.7(2) . . . . ?
C31 C30 Rh1 N4 -142.8(2) . . . . ?
C29 C30 Rh1 C26 -66.8(2) . . . . ?
C31 C30 Rh1 C26 55.7(2) . . . . ?
C29 C30 Rh1 C25 -101.5(2) . . . . ?
C31 C30 Rh1 C25 21.1(2) . . . . ?
C31 C30 Rh1 C29 122.5(3) . . . . ?
C30 C29 Rh1 C1 -169.5(3) . . . . ?
C28 C29 Rh1 C1 70.8(5) . . . . ?
C30 C29 Rh1 N4 -86.0(2) . . . . ?
C28 C29 Rh1 N4 154.4(2) . . . . ?
C30 C29 Rh1 C26 113.0(2) . . . . ?
C28 C29 Rh1 C26 -6.6(2) . . . . ?
C30 C29 Rh1 C25 75.7(2) . . . . ?
C28 C29 Rh1 C25 -43.9(3) . . . . ?
C28 C29 Rh1 C30 -119.7(3) . . . . ?
N4 C13 Rh2 N2 54.34(19) . . . . ?
N3 C13 Rh2 N2 -125.2(3) . . . . ?
N4 C13 Rh2 C37 -145.4(2) . . . . ?
N3 C13 Rh2 C37 35.1(3) . . . . ?
N4 C13 Rh2 C38 -107.0(2) . . . . ?
N3 C13 Rh2 C38 73.5(3) . . . . ?
N4 C13 Rh2 C33 -22.2(4) . . . . ?
N3 C13 Rh2 C33 158.2(3) . . . . ?
N4 C13 Rh2 C34 139.1(3) . . . . ?
N3 C13 Rh2 C34 -40.5(5) . . . . ?
C1 N2 Rh2 C13 -67.82(18) . . . . ?
C3 N2 Rh2 C13 123.6(3) . . . . ?
C1 N2 Rh2 C37 -159.1(3) . . . . ?
C3 N2 Rh2 C37 32.3(4) . . . . ?
C1 N2 Rh2 C38 33.1(4) . . . . ?
C3 N2 Rh2 C38 -135.5(3) . . . . ?
C1 N2 Rh2 C33 92.07(19) . . . . ?
C3 N2 Rh2 C33 -76.5(3) . . . . ?
C1 N2 Rh2 C34 128.77(19) . . . . ?
C3 N2 Rh2 C34 -39.8(3) . . . . ?
C38 C37 Rh2 C13 96.37(17) . . . . ?
C36 C37 Rh2 C13 -143.3(2) . . . . ?
C38 C37 Rh2 N2 -173.6(2) . . . . ?
C36 C37 Rh2 N2 -53.4(4) . . . . ?
C36 C37 Rh2 C38 120.3(3) . . . . ?
C38 C37 Rh2 C33 -66.26(18) . . . . ?
C36 C37 Rh2 C33 54.0(2) . . . . ?
C38 C37 Rh2 C34 -99.89(18) . . . . ?
C36 C37 Rh2 C34 20.4(2) . . . . ?
C37 C38 Rh2 C13 -87.45(18) . . . . ?
C39 C38 Rh2 C13 154.0(2) . . . . ?
C37 C38 Rh2 N2 173.4(3) . . . . ?
C39 C38 Rh2 N2 54.9(4) . . . . ?
C39 C38 Rh2 C37 -118.5(3) . . . . ?
C37 C38 Rh2 C33 113.39(18) . . . . ?
C39 C38 Rh2 C33 -5.1(2) . . . . ?
C37 C38 Rh2 C34 77.38(18) . . . . ?
C39 C38 Rh2 C34 -41.1(2) . . . . ?
C34 C33 Rh2 C13 171.2(3) . . . . ?
C40 C33 Rh2 C13 -67.0(4) . . . . ?
C34 C33 Rh2 N2 95.05(18) . . . . ?
C40 C33 Rh2 N2 -143.1(2) . . . . ?
C34 C33 Rh2 C37 -66.2(2) . . . . ?
C40 C33 Rh2 C37 55.6(2) . . . . ?
C34 C33 Rh2 C38 -101.25(19) . . . . ?
C40 C33 Rh2 C38 20.6(2) . . . . ?
C40 C33 Rh2 C34 121.8(3) . . . . ?
C33 C34 Rh2 C13 -169.1(3) . . . . ?
C35 C34 Rh2 C13 71.7(5) . . . . ?
C33 C34 Rh2 N2 -85.23(18) . . . . ?
C35 C34 Rh2 N2 155.5(2) . . . . ?
C33 C34 Rh2 C37 113.6(2) . . . . ?
C35 C34 Rh2 C37 -5.6(2) . . . . ?
C33 C34 Rh2 C38 75.96(19) . . . . ?
C35 C34 Rh2 C38 -43.3(2) . . . . ?
C35 C34 Rh2 C33 -119.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        30.11
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.351
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.093
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1052658'
_audit_update_record             
;
2015-03-06 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H54 N4 Rh2'
_chemical_formula_weight         772.67

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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5688(17)
_cell_length_b                   14.354(3)
_cell_length_c                   16.312(3)
_cell_angle_alpha                93.13(3)
_cell_angle_beta                 91.35(3)
_cell_angle_gamma                95.87(3)
_cell_volume                     1991.9(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20590
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         27.49
_reflns_number_total             9057
_reflns_number_gt                8017
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0583P)²+2.3826P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9057
_refine_ls_number_parameters     407
_refine_ls_number_restraints     883
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.1062
_refine_ls_wR_factor_gt          0.1021
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.026
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.20523(2) 0.458506(13) 0.324711(12) 0.02373(7) Uani 1 1 d . . .
N1 N 0.4884(3) 0.53869(15) 0.22026(14) 0.0259(4) Uani 1 1 d . . .
C1 C 0.4025(3) 0.46716(18) 0.25670(16) 0.0237(5) Uani 1 1 d U . .
Rh2 Rh 0.38412(2) 0.266407(14) 0.291539(12) 0.02517(7) Uani 1 1 d . . .
N2 N 0.4696(3) 0.38854(15) 0.23742(14) 0.0249(4) Uani 1 1 d . . .
C2 C 0.6090(3) 0.5028(2) 0.17725(19) 0.0335(6) Uani 1 1 d U . .
H2A H 0.6854 0.5369 0.1461 0.040 Uiso 1 1 calc R . .
N3 N 0.0939(3) 0.22243(15) 0.16654(14) 0.0256(4) Uani 1 1 d . . .
C3 C 0.5961(3) 0.4096(2) 0.18862(19) 0.0310(6) Uani 1 1 d U . .
H3A H 0.6628 0.3662 0.1667 0.037 Uiso 1 1 calc R . .
N4 N 0.1161(3) 0.35884(15) 0.23359(14) 0.0248(4) Uani 1 1 d . . .
C4 C 0.4570(4) 0.63494(19) 0.21935(18) 0.0305(5) Uani 1 1 d U . .
C5 C 0.3294(4) 0.6564(2) 0.17149(19) 0.0362(6) Uani 1 1 d U B .
C6 C 0.3031(5) 0.7511(2) 0.1715(2) 0.0493(8) Uani 1 1 d U . .
H6A H 0.2171 0.7686 0.1401 0.059 Uiso 1 1 calc R . .
C7 C 0.4000(6) 0.8196(3) 0.2163(3) 0.0560(9) Uani 1 1 d U . .
H7A H 0.3804 0.8835 0.2149 0.067 Uiso 1 1 calc R . .
C8 C 0.5247(5) 0.7961(2) 0.2629(2) 0.0482(8) Uani 1 1 d U . .
H8A H 0.5901 0.8440 0.2932 0.058 Uiso 1 1 calc R . .
C9 C 0.5562(4) 0.7027(2) 0.26632(19) 0.0357(6) Uani 1 1 d U . .
C10 C 0.2255(4) 0.5807(2) 0.1207(2) 0.0394(7) Uani 1 1 d DU . .
H10 H 0.1919 0.5274 0.1556 0.047 Uiso 1 1 calc R A 1
C12 C 0.3027(6) 0.5451(4) 0.0458(3) 0.0834(15) Uani 1 1 d U B .
H12A H 0.2307 0.4969 0.0158 0.125 Uiso 1 1 calc R . .
H12B H 0.3985 0.5180 0.0620 0.125 Uiso 1 1 calc R . .
H12C H 0.3296 0.5970 0.0104 0.125 Uiso 1 1 calc R . .
C13 C 0.6932(4) 0.6774(2) 0.3179(2) 0.0408(7) Uani 1 1 d U . .
H13A H 0.6839 0.6076 0.3199 0.049 Uiso 1 1 calc R . .
C15 C 0.8480(5) 0.7080(3) 0.2780(3) 0.0666(11) Uani 1 1 d U . .
H15A H 0.8461 0.6809 0.2215 0.100 Uiso 1 1 calc R . .
H15B H 0.9348 0.6861 0.3093 0.100 Uiso 1 1 calc R . .
H15C H 0.8624 0.7765 0.2776 0.100 Uiso 1 1 calc R . .
C16 C 0.2652(4) 0.5870(2) 0.3967(2) 0.0395(7) Uani 1 1 d U . .
H16A H 0.3288 0.6374 0.3697 0.047 Uiso 1 1 calc R . .
H16B H 0.1815 0.6099 0.4309 0.047 Uiso 1 1 calc R . .
C17 C 0.3446(5) 0.5181(3) 0.4277(2) 0.0456(8) Uani 1 1 d U . .
H17A H 0.3126 0.4968 0.4821 0.055 Uiso 1 1 calc R . .
H17B H 0.4597 0.5243 0.4210 0.055 Uiso 1 1 calc R . .
C18 C -0.0385(4) 0.4670(2) 0.3632(2) 0.0410(7) Uani 1 1 d U . .
H18A H -0.0605 0.5263 0.3924 0.049 Uiso 1 1 calc R . .
H18B H -0.1225 0.4412 0.3231 0.049 Uiso 1 1 calc R . .
C19 C 0.0265(4) 0.4044(3) 0.4088(2) 0.0449(8) Uani 1 1 d U . .
H19A H -0.0158 0.3379 0.3986 0.054 Uiso 1 1 calc R . .
H19B H 0.0462 0.4229 0.4678 0.054 Uiso 1 1 calc R . .
C20 C 0.1827(3) 0.27829(17) 0.22541(16) 0.0243(5) Uani 1 1 d U . .
C21 C -0.0256(3) 0.2702(2) 0.13752(19) 0.0321(6) Uani 1 1 d U . .
H21A H -0.1028 0.2481 0.0963 0.038 Uiso 1 1 calc R . .
C22 C -0.0112(3) 0.3550(2) 0.17950(19) 0.0318(6) Uani 1 1 d U . .
H22A H -0.0774 0.4034 0.1728 0.038 Uiso 1 1 calc R . .
C23 C 0.1227(3) 0.13115(18) 0.13321(17) 0.0283(5) Uani 1 1 d U . .
C24 C 0.2390(4) 0.1251(2) 0.07537(17) 0.0311(6) Uani 1 1 d U . .
C25 C 0.2608(4) 0.0356(2) 0.0422(2) 0.0386(7) Uani 1 1 d U . .
H25A H 0.3407 0.0286 0.0036 0.046 Uiso 1 1 calc R . .
C26 C 0.1683(4) -0.0425(2) 0.0646(2) 0.0425(7) Uani 1 1 d U . .
H26A H 0.1830 -0.1023 0.0399 0.051 Uiso 1 1 calc R . .
C27 C 0.0556(4) -0.0354(2) 0.1220(2) 0.0403(7) Uani 1 1 d U . .
H27A H -0.0056 -0.0903 0.1373 0.048 Uiso 1 1 calc R . .
C28 C 0.0296(4) 0.0522(2) 0.15833(18) 0.0335(6) Uani 1 1 d U . .
C29 C 0.3379(4) 0.2114(2) 0.04776(18) 0.0341(6) Uani 1 1 d U . .
H29A H 0.3214 0.2650 0.0873 0.041 Uiso 1 1 calc R . .
C30 C 0.2824(6) 0.2365(3) -0.0373(3) 0.0642(11) Uani 1 1 d U . .
H30A H 0.3470 0.2923 -0.0539 0.096 Uiso 1 1 calc R . .
H30B H 0.1723 0.2494 -0.0355 0.096 Uiso 1 1 calc R . .
H30C H 0.2922 0.1839 -0.0771 0.096 Uiso 1 1 calc R . .
C31 C 0.5107(5) 0.2010(3) 0.0488(3) 0.0652(11) Uani 1 1 d U . .
H31A H 0.5682 0.2584 0.0305 0.098 Uiso 1 1 calc R . .
H31B H 0.5305 0.1476 0.0117 0.098 Uiso 1 1 calc R . .
H31C H 0.5461 0.1901 0.1047 0.098 Uiso 1 1 calc R . .
C32 C -0.0949(4) 0.0595(2) 0.2227(2) 0.0435(7) Uani 1 1 d U . .
H32A H -0.0850 0.1256 0.2464 0.052 Uiso 1 1 calc R . .
C33 C -0.2597(5) 0.0377(3) 0.1833(3) 0.0592(10) Uani 1 1 d U . .
H33A H -0.2720 0.0793 0.1383 0.089 Uiso 1 1 calc R . .
H33B H -0.3383 0.0478 0.2246 0.089 Uiso 1 1 calc R . .
H33C H -0.2739 -0.0277 0.1616 0.089 Uiso 1 1 calc R . .
C34 C -0.0756(6) -0.0044(3) 0.2928(3) 0.0653(11) Uani 1 1 d U . .
H34A H 0.0301 0.0094 0.3177 0.098 Uiso 1 1 calc R . .
H34B H -0.0906 -0.0700 0.2716 0.098 Uiso 1 1 calc R . .
H34C H -0.1537 0.0063 0.3343 0.098 Uiso 1 1 calc R . .
C35 C 0.5684(4) 0.2942(3) 0.3887(2) 0.0493(8) Uani 1 1 d U . .
H35A H 0.6112 0.3605 0.3996 0.059 Uiso 1 1 calc R . .
H35B H 0.5515 0.2598 0.4392 0.059 Uiso 1 1 calc R . .
C36 C 0.6298(4) 0.2471(2) 0.3250(2) 0.0419(7) Uani 1 1 d U . .
H36A H 0.6524 0.1821 0.3342 0.050 Uiso 1 1 calc R . .
H36B H 0.7122 0.2829 0.2945 0.050 Uiso 1 1 calc R . .
C37 C 0.2524(5) 0.1766(2) 0.3702(2) 0.0496(8) Uani 1 1 d U . .
H37A H 0.2905 0.1781 0.4281 0.060 Uiso 1 1 calc R . .
H37B H 0.1367 0.1731 0.3640 0.060 Uiso 1 1 calc R . .
C38 C 0.3282(4) 0.1226(2) 0.3140(2) 0.0422(7) Uani 1 1 d U . .
H38A H 0.2607 0.0845 0.2719 0.051 Uiso 1 1 calc R . .
H38B H 0.4145 0.0895 0.3359 0.051 Uiso 1 1 calc R . .
C14 C 0.6927(5) 0.7189(3) 0.4059(3) 0.0604(10) Uani 1 1 d U . .
H14A H 0.5923 0.6989 0.4304 0.091 Uiso 1 1 calc R . .
H14B H 0.7068 0.7875 0.4059 0.091 Uiso 1 1 calc R . .
H14C H 0.7785 0.6970 0.4379 0.091 Uiso 1 1 calc R . .
C11 C 0.0816(11) 0.6229(9) 0.0876(6) 0.056(2) Uani 0.56(2) 1 d PDU B 1
H11A H 0.0142 0.5744 0.0551 0.083 Uiso 0.56(2) 1 calc PR B 1
H11B H 0.1154 0.6743 0.0529 0.083 Uiso 0.56(2) 1 calc PR B 1
H11C H 0.0229 0.6469 0.1336 0.083 Uiso 0.56(2) 1 calc PR B 1
C11' C 0.0479(9) 0.5838(10) 0.1152(10) 0.058(3) Uani 0.44(2) 1 d PDU B 2
H11D H 0.0000 0.5300 0.0806 0.087 Uiso 0.44(2) 1 calc PR B 2
H11E H 0.0246 0.6421 0.0911 0.087 Uiso 0.44(2) 1 calc PR B 2
H11F H 0.0052 0.5813 0.1703 0.087 Uiso 0.44(2) 1 calc PR B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C1 2.040(3) . ?
Rh1 N4 2.081(2) . ?
Rh1 C17 2.125(3) . ?
Rh1 C16 2.141(3) . ?
Rh1 C19 2.192(3) . ?
Rh1 C18 2.208(3) . ?
N1 C1 1.372(3) . ?
N1 C2 1.389(3) . ?
N1 C4 1.435(3) . ?
C1 N2 1.344(3) . ?
Rh2 C20 2.041(3) . ?
Rh2 N2 2.080(2) . ?
Rh2 C38 2.124(3) . ?
Rh2 C37 2.129(3) . ?
Rh2 C35 2.202(3) . ?
Rh2 C36 2.211(3) . ?
N2 C3 1.378(3) . ?
C2 C3 1.354(4) . ?
C2 H2A 0.9500 . ?
N3 C21 1.378(4) . ?
N3 C20 1.379(3) . ?
N3 C23 1.438(3) . ?
C3 H3A 0.9500 . ?
N4 C20 1.342(3) . ?
N4 C22 1.381(4) . ?
C4 C5 1.398(4) . ?
C4 C9 1.405(4) . ?
C5 C6 1.400(4) . ?
C5 C10 1.526(5) . ?
C6 C7 1.386(6) . ?
C6 H6A 0.9500 . ?
C7 C8 1.378(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.397(4) . ?
C8 H8A 0.9500 . ?
C9 C13 1.514(5) . ?
C10 C12 1.494(6) . ?
C10 C11' 1.528(8) . ?
C10 C11 1.529(7) . ?
C10 H10 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.524(5) . ?
C13 C15 1.525(5) . ?
C13 H13A 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.369(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.351(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C21 C22 1.356(4) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C24 1.394(4) . ?
C23 C28 1.404(4) . ?
C24 C25 1.398(4) . ?
C24 C29 1.523(4) . ?
C25 C26 1.377(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.367(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.402(4) . ?
C27 H27A 0.9500 . ?
C28 C32 1.522(5) . ?
C29 C31 1.503(5) . ?
C29 C30 1.530(5) . ?
C29 H29A 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.520(6) . ?
C32 C33 1.533(6) . ?
C32 H32A 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.354(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.385(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Rh1 N4 84.59(10) . . ?
C1 Rh1 C17 88.63(13) . . ?
N4 Rh1 C17 158.57(12) . . ?
C1 Rh1 C16 96.04(12) . . ?
N4 Rh1 C16 163.68(12) . . ?
C17 Rh1 C16 37.43(14) . . ?
C1 Rh1 C19 160.08(13) . . ?
N4 Rh1 C19 90.34(12) . . ?
C17 Rh1 C19 89.17(15) . . ?
C16 Rh1 C19 94.18(13) . . ?
C1 Rh1 C18 161.89(12) . . ?
N4 Rh1 C18 87.65(11) . . ?
C17 Rh1 C18 104.10(14) . . ?
C16 Rh1 C18 86.90(13) . . ?
C19 Rh1 C18 35.77(14) . . ?
C1 N1 C2 109.3(2) . . ?
C1 N1 C4 127.4(2) . . ?
C2 N1 C4 123.2(2) . . ?
N2 C1 N1 106.7(2) . . ?
N2 C1 Rh1 119.01(18) . . ?
N1 C1 Rh1 134.27(19) . . ?
C20 Rh2 N2 84.88(10) . . ?
C20 Rh2 C38 95.25(12) . . ?
N2 Rh2 C38 162.04(12) . . ?
C20 Rh2 C37 89.06(14) . . ?
N2 Rh2 C37 159.59(13) . . ?
C38 Rh2 C37 38.01(14) . . ?
C20 Rh2 C35 159.59(13) . . ?
N2 Rh2 C35 89.80(13) . . ?
C38 Rh2 C35 95.80(14) . . ?
C37 Rh2 C35 89.14(16) . . ?
C20 Rh2 C36 162.42(12) . . ?
N2 Rh2 C36 87.69(11) . . ?
C38 Rh2 C36 86.97(13) . . ?
C37 Rh2 C36 103.05(15) . . ?
C35 Rh2 C36 35.73(14) . . ?
C1 N2 C3 109.4(2) . . ?
C1 N2 Rh2 117.84(17) . . ?
C3 N2 Rh2 132.52(18) . . ?
C3 C2 N1 106.3(2) . . ?
C3 C2 H2A 126.9 . . ?
N1 C2 H2A 126.9 . . ?
C21 N3 C20 109.6(2) . . ?
C21 N3 C23 122.8(2) . . ?
C20 N3 C23 127.5(2) . . ?
C2 C3 N2 108.4(2) . . ?
C2 C3 H3A 125.8 . . ?
N2 C3 H3A 125.8 . . ?
C20 N4 C22 109.3(2) . . ?
C20 N4 Rh1 118.27(18) . . ?
C22 N4 Rh1 132.25(18) . . ?
C5 C4 C9 123.4(3) . . ?
C5 C4 N1 118.2(3) . . ?
C9 C4 N1 118.4(3) . . ?
C4 C5 C6 116.7(3) . . ?
C4 C5 C10 121.7(3) . . ?
C6 C5 C10 121.6(3) . . ?
C7 C6 C5 121.3(4) . . ?
C7 C6 H6A 119.4 . . ?
C5 C6 H6A 119.4 . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7A 119.7 . . ?
C6 C7 H7A 119.7 . . ?
C7 C8 C9 121.0(4) . . ?
C7 C8 H8A 119.5 . . ?
C9 C8 H8A 119.5 . . ?
C8 C9 C4 117.1(3) . . ?
C8 C9 C13 120.6(3) . . ?
C4 C9 C13 122.3(3) . . ?
C12 C10 C5 113.2(3) . . ?
C12 C10 C11' 117.2(6) . . ?
C5 C10 C11' 120.4(5) . . ?
C12 C10 C11 104.5(5) . . ?
C5 C10 C11 109.2(5) . . ?
C11' C10 C11 29.4(5) . . ?
C12 C10 H10 110.0 . . ?
C5 C10 H10 110.0 . . ?
C11' C10 H10 80.6 . . ?
C11 C10 H10 110.0 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C14 112.3(3) . . ?
C9 C13 C15 110.4(3) . . ?
C14 C13 C15 110.6(3) . . ?
C9 C13 H13A 107.8 . . ?
C14 C13 H13A 107.8 . . ?
C15 C13 H13A 107.8 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 Rh1 70.68(18) . . ?
C17 C16 H16A 116.5 . . ?
Rh1 C16 H16A 116.5 . . ?
C17 C16 H16B 116.5 . . ?
Rh1 C16 H16B 116.5 . . ?
H16A C16 H16B 113.5 . . ?
C16 C17 Rh1 71.89(19) . . ?
C16 C17 H17A 116.4 . . ?
Rh1 C17 H17A 116.4 . . ?
C16 C17 H17B 116.4 . . ?
Rh1 C17 H17B 116.4 . . ?
H17A C17 H17B 113.4 . . ?
C19 C18 Rh1 71.44(19) . . ?
C19 C18 H18A 116.5 . . ?
Rh1 C18 H18A 116.5 . . ?
C19 C18 H18B 116.5 . . ?
Rh1 C18 H18B 116.5 . . ?
H18A C18 H18B 113.4 . . ?
C18 C19 Rh1 72.79(18) . . ?
C18 C19 H19A 116.3 . . ?
Rh1 C19 H19A 116.3 . . ?
C18 C19 H19B 116.3 . . ?
Rh1 C19 H19B 116.3 . . ?
H19A C19 H19B 113.3 . . ?
N4 C20 N3 106.4(2) . . ?
N4 C20 Rh2 118.57(18) . . ?
N3 C20 Rh2 134.96(19) . . ?
C22 C21 N3 106.3(2) . . ?
C22 C21 H21A 126.8 . . ?
N3 C21 H21A 126.8 . . ?
C21 C22 N4 108.3(2) . . ?
C21 C22 H22A 125.8 . . ?
N4 C22 H22A 125.8 . . ?
C24 C23 C28 122.7(3) . . ?
C24 C23 N3 118.5(2) . . ?
C28 C23 N3 118.7(3) . . ?
C23 C24 C25 117.1(3) . . ?
C23 C24 C29 122.3(2) . . ?
C25 C24 C29 120.6(3) . . ?
C26 C25 C24 121.1(3) . . ?
C26 C25 H25A 119.5 . . ?
C24 C25 H25A 119.5 . . ?
C27 C26 C25 121.0(3) . . ?
C27 C26 H26A 119.5 . . ?
C25 C26 H26A 119.5 . . ?
C26 C27 C28 120.6(3) . . ?
C26 C27 H27A 119.7 . . ?
C28 C27 H27A 119.7 . . ?
C27 C28 C23 117.4(3) . . ?
C27 C28 C32 120.3(3) . . ?
C23 C28 C32 122.3(3) . . ?
C31 C29 C24 113.1(3) . . ?
C31 C29 C30 110.5(3) . . ?
C24 C29 C30 110.7(3) . . ?
C31 C29 H29A 107.4 . . ?
C24 C29 H29A 107.4 . . ?
C30 C29 H29A 107.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C32 C28 112.8(3) . . ?
C34 C32 C33 109.6(3) . . ?
C28 C32 C33 110.5(3) . . ?
C34 C32 H32A 107.9 . . ?
C28 C32 H32A 107.9 . . ?
C33 C32 H32A 107.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 Rh2 72.5(2) . . ?
C36 C35 H35A 116.3 . . ?
Rh2 C35 H35A 116.3 . . ?
C36 C35 H35B 116.3 . . ?
Rh2 C35 H35B 116.3 . . ?
H35A C35 H35B 113.3 . . ?
C35 C36 Rh2 71.7(2) . . ?
C35 C36 H36A 116.4 . . ?
Rh2 C36 H36A 116.4 . . ?
C35 C36 H36B 116.4 . . ?
Rh2 C36 H36B 116.4 . . ?
H36A C36 H36B 113.4 . . ?
C38 C37 Rh2 70.79(19) . . ?
C38 C37 H37A 116.5 . . ?
Rh2 C37 H37A 116.5 . . ?
C38 C37 H37B 116.5 . . ?
Rh2 C37 H37B 116.5 . . ?
H37A C37 H37B 113.5 . . ?
C37 C38 Rh2 71.20(19) . . ?
C37 C38 H38A 116.5 . . ?
Rh2 C38 H38A 116.5 . . ?
C37 C38 H38B 116.5 . . ?
Rh2 C38 H38B 116.5 . . ?
H38A C38 H38B 113.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11' H11D 109.5 . . ?
C10 C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
C10 C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?

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
C2 N1 C1 N2 0.7(3) . . . . ?
C4 N1 C1 N2 176.2(3) . . . . ?
C2 N1 C1 Rh1 -176.8(2) . . . . ?
C4 N1 C1 Rh1 -1.3(4) . . . . ?
N4 Rh1 C1 N2 -54.6(2) . . . . ?
C17 Rh1 C1 N2 105.0(2) . . . . ?
C16 Rh1 C1 N2 141.8(2) . . . . ?
C19 Rh1 C1 N2 21.3(5) . . . . ?
C18 Rh1 C1 N2 -119.7(4) . . . . ?
N4 Rh1 C1 N1 122.6(3) . . . . ?
C17 Rh1 C1 N1 -77.8(3) . . . . ?
C16 Rh1 C1 N1 -41.0(3) . . . . ?
C19 Rh1 C1 N1 -161.5(3) . . . . ?
C18 Rh1 C1 N1 57.5(5) . . . . ?
N1 C1 N2 C3 -0.5(3) . . . . ?
Rh1 C1 N2 C3 177.38(19) . . . . ?
N1 C1 N2 Rh2 174.14(16) . . . . ?
Rh1 C1 N2 Rh2 -8.0(3) . . . . ?
C20 Rh2 N2 C1 65.5(2) . . . . ?
C38 Rh2 N2 C1 156.7(3) . . . . ?
C37 Rh2 N2 C1 -7.8(5) . . . . ?
C35 Rh2 N2 C1 -94.8(2) . . . . ?
C36 Rh2 N2 C1 -130.5(2) . . . . ?
C20 Rh2 N2 C3 -121.4(3) . . . . ?
C38 Rh2 N2 C3 -30.1(5) . . . . ?
C37 Rh2 N2 C3 165.4(4) . . . . ?
C35 Rh2 N2 C3 78.4(3) . . . . ?
C36 Rh2 N2 C3 42.7(3) . . . . ?
C1 N1 C2 C3 -0.6(3) . . . . ?
C4 N1 C2 C3 -176.3(3) . . . . ?
N1 C2 C3 N2 0.2(3) . . . . ?
C1 N2 C3 C2 0.2(3) . . . . ?
Rh2 N2 C3 C2 -173.4(2) . . . . ?
C1 Rh1 N4 C20 65.6(2) . . . . ?
C17 Rh1 N4 C20 -6.5(4) . . . . ?
C16 Rh1 N4 C20 158.7(3) . . . . ?
C19 Rh1 N4 C20 -95.1(2) . . . . ?
C18 Rh1 N4 C20 -130.7(2) . . . . ?
C1 Rh1 N4 C22 -119.3(3) . . . . ?
C17 Rh1 N4 C22 168.5(3) . . . . ?
C16 Rh1 N4 C22 -26.3(5) . . . . ?
C19 Rh1 N4 C22 80.0(3) . . . . ?
C18 Rh1 N4 C22 44.3(3) . . . . ?
C1 N1 C4 C5 -71.2(4) . . . . ?
C2 N1 C4 C5 103.7(3) . . . . ?
C1 N1 C4 C9 108.9(3) . . . . ?
C2 N1 C4 C9 -76.2(4) . . . . ?
C9 C4 C5 C6 0.4(4) . . . . ?
N1 C4 C5 C6 -179.4(3) . . . . ?
C9 C4 C5 C10 179.4(3) . . . . ?
N1 C4 C5 C10 -0.4(4) . . . . ?
C4 C5 C6 C7 0.5(5) . . . . ?
C10 C5 C6 C7 -178.6(3) . . . . ?
C5 C6 C7 C8 -0.6(6) . . . . ?
C6 C7 C8 C9 -0.1(6) . . . . ?
C7 C8 C9 C4 0.9(5) . . . . ?
C7 C8 C9 C13 -179.9(3) . . . . ?
C5 C4 C9 C8 -1.0(5) . . . . ?
N1 C4 C9 C8 178.8(3) . . . . ?
C5 C4 C9 C13 179.7(3) . . . . ?
N1 C4 C9 C13 -0.5(4) . . . . ?
C4 C5 C10 C12 -73.8(4) . . . . ?
C6 C5 C10 C12 105.3(4) . . . . ?
C4 C5 C10 C11' 140.3(9) . . . . ?
C6 C5 C10 C11' -40.7(9) . . . . ?
C4 C5 C10 C11 170.3(6) . . . . ?
C6 C5 C10 C11 -10.6(6) . . . . ?
C8 C9 C13 C14 51.6(4) . . . . ?
C4 C9 C13 C14 -129.3(3) . . . . ?
C8 C9 C13 C15 -72.4(4) . . . . ?
C4 C9 C13 C15 106.8(4) . . . . ?
C1 Rh1 C16 C17 -79.7(2) . . . . ?
N4 Rh1 C16 C17 -171.1(3) . . . . ?
C19 Rh1 C16 C17 83.1(2) . . . . ?
C18 Rh1 C16 C17 118.2(2) . . . . ?
C1 Rh1 C17 C16 101.8(2) . . . . ?
N4 Rh1 C17 C16 173.2(3) . . . . ?
C19 Rh1 C17 C16 -98.0(2) . . . . ?
C18 Rh1 C17 C16 -65.2(2) . . . . ?
C1 Rh1 C18 C19 158.5(3) . . . . ?
N4 Rh1 C18 C19 93.8(2) . . . . ?
C17 Rh1 C18 C19 -68.0(2) . . . . ?
C16 Rh1 C18 C19 -101.5(2) . . . . ?
C1 Rh1 C19 C18 -160.4(3) . . . . ?
N4 Rh1 C19 C18 -85.5(2) . . . . ?
C17 Rh1 C19 C18 115.9(2) . . . . ?
C16 Rh1 C19 C18 78.8(2) . . . . ?
C22 N4 C20 N3 -1.2(3) . . . . ?
Rh1 N4 C20 N3 174.87(16) . . . . ?
C22 N4 C20 Rh2 175.60(19) . . . . ?
Rh1 N4 C20 Rh2 -8.3(3) . . . . ?
C21 N3 C20 N4 1.3(3) . . . . ?
C23 N3 C20 N4 176.5(2) . . . . ?
C21 N3 C20 Rh2 -174.8(2) . . . . ?
C23 N3 C20 Rh2 0.5(4) . . . . ?
N2 Rh2 C20 N4 -54.5(2) . . . . ?
C38 Rh2 C20 N4 143.5(2) . . . . ?
C37 Rh2 C20 N4 105.9(2) . . . . ?
C35 Rh2 C20 N4 20.9(5) . . . . ?
C36 Rh2 C20 N4 -119.9(4) . . . . ?
N2 Rh2 C20 N3 121.2(3) . . . . ?
C38 Rh2 C20 N3 -40.8(3) . . . . ?
C37 Rh2 C20 N3 -78.4(3) . . . . ?
C35 Rh2 C20 N3 -163.4(4) . . . . ?
C36 Rh2 C20 N3 55.8(5) . . . . ?
C20 N3 C21 C22 -0.8(3) . . . . ?
C23 N3 C21 C22 -176.3(3) . . . . ?
N3 C21 C22 N4 0.1(3) . . . . ?
C20 N4 C22 C21 0.7(3) . . . . ?
Rh1 N4 C22 C21 -174.6(2) . . . . ?
C21 N3 C23 C24 97.9(3) . . . . ?
C20 N3 C23 C24 -76.8(4) . . . . ?
C21 N3 C23 C28 -80.2(4) . . . . ?
C20 N3 C23 C28 105.1(3) . . . . ?
C28 C23 C24 C25 0.0(4) . . . . ?
N3 C23 C24 C25 -178.0(3) . . . . ?
C28 C23 C24 C29 179.2(3) . . . . ?
N3 C23 C24 C29 1.2(4) . . . . ?
C23 C24 C25 C26 1.5(5) . . . . ?
C29 C24 C25 C26 -177.7(3) . . . . ?
C24 C25 C26 C27 -2.1(5) . . . . ?
C25 C26 C27 C28 1.2(5) . . . . ?
C26 C27 C28 C23 0.3(5) . . . . ?
C26 C27 C28 C32 -179.4(3) . . . . ?
C24 C23 C28 C27 -0.9(4) . . . . ?
N3 C23 C28 C27 177.1(3) . . . . ?
C24 C23 C28 C32 178.8(3) . . . . ?
N3 C23 C28 C32 -3.2(4) . . . . ?
C23 C24 C29 C31 131.9(3) . . . . ?
C25 C24 C29 C31 -49.0(4) . . . . ?
C23 C24 C29 C30 -103.5(4) . . . . ?
C25 C24 C29 C30 75.6(4) . . . . ?
C27 C28 C32 C34 53.2(4) . . . . ?
C23 C28 C32 C34 -126.5(3) . . . . ?
C27 C28 C32 C33 -70.0(4) . . . . ?
C23 C28 C32 C33 110.4(4) . . . . ?
C20 Rh2 C35 C36 -161.0(3) . . . . ?
N2 Rh2 C35 C36 -86.3(2) . . . . ?
C38 Rh2 C35 C36 76.6(2) . . . . ?
C37 Rh2 C35 C36 114.1(2) . . . . ?
C20 Rh2 C36 C35 157.9(3) . . . . ?
N2 Rh2 C36 C35 92.9(2) . . . . ?
C38 Rh2 C36 C35 -104.3(2) . . . . ?
C37 Rh2 C36 C35 -69.6(3) . . . . ?
C20 Rh2 C37 C38 99.8(2) . . . . ?
N2 Rh2 C37 C38 172.3(3) . . . . ?
C35 Rh2 C37 C38 -100.6(2) . . . . ?
C36 Rh2 C37 C38 -67.4(2) . . . . ?
C20 Rh2 C38 C37 -81.7(2) . . . . ?
N2 Rh2 C38 C37 -171.3(3) . . . . ?
C35 Rh2 C38 C37 81.1(2) . . . . ?
C36 Rh2 C38 C37 115.8(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.043
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.172
# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.015 0.000 0.500 301.4 107.4
_platon_squeeze_details          
; ?
;

