# Electronic Supplementary Material (ESI) for ChemComm.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1036112'
_audit_update_record             
;
2014-11-26 deposited with the CCDC.
2015-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H46 Cl2 Ir2 N4, 2(C H2 Cl2)'
_chemical_formula_sum            'C46 H50 Cl6 Ir2 N4'
_chemical_formula_weight         1256.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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

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

_cell_length_a                   7.9910(16)
_cell_length_b                   9.776(2)
_cell_length_c                   15.449(3)
_cell_angle_alpha                100.26(3)
_cell_angle_beta                 102.15(3)
_cell_angle_gamma                103.55(3)
_cell_volume                     1113.7(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21535
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      26.00

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             610
_exptl_absorpt_coefficient_mu    6.367
_exptl_absorpt_correction_type   Multi-scans
_exptl_absorpt_correction_T_min  0.4485
_exptl_absorpt_correction_T_max  0.5685
_exptl_absorpt_process_details   'HKL3000 Scalepack'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.70000
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7504
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3838
_reflns_number_gt                3820
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_cell_refinement       HKL3000
_computing_data_reduction        HKL3000
_computing_structure_solution    SHELXTL-XS
_computing_structure_refinement  SHELXTL-XL
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  WinGX

_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)+(0.0654P)²+2.9039P] 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         3838
_refine_ls_number_parameters     267
_refine_ls_number_restraints     179
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0933
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.097
_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
Ir1 Ir -0.027114(18) 0.535941(15) 0.287166(10) 0.01665(11) Uani 1 1 d U . .
Cl1 Cl -0.24992(15) 0.47696(12) 0.36862(9) 0.0250(2) Uani 1 1 d U . .
N1 N -0.2101(5) 0.4018(4) 0.1698(3) 0.0195(7) Uani 1 1 d U . .
N2 N 0.0442(5) 0.3488(4) 0.3003(3) 0.0192(7) Uani 1 1 d U . .
C1 C -0.3532(6) 0.4338(5) 0.1245(4) 0.0227(10) Uani 1 1 d . . .
H1 H -0.4043 0.5046 0.1498 0.027 Uiso 1 1 calc R . .
C2 C -0.4174(6) 0.3483(6) 0.0344(4) 0.0249(10) Uani 1 1 d . . .
H2 H -0.5178 0.3496 -0.0107 0.030 Uiso 1 1 calc R . .
C3 C -0.3040(7) 0.2615(6) 0.0248(4) 0.0224(10) Uani 1 1 d . . .
H3 H -0.3101 0.1938 -0.0289 0.027 Uiso 1 1 calc R . .
C4 C -0.1775(6) 0.2930(5) 0.1104(4) 0.0195(9) Uani 1 1 d . . .
C5 C 0.1355(7) 0.3261(5) 0.3771(3) 0.0232(9) Uani 1 1 d U . .
H5 H 0.1546 0.3841 0.4365 0.028 Uiso 1 1 calc R . .
C6 C 0.1991(7) 0.2047(6) 0.3578(4) 0.0267(10) Uani 1 1 d U . .
H6 H 0.2667 0.1669 0.4010 0.032 Uiso 1 1 calc R . .
C7 C 0.1453(7) 0.1509(5) 0.2649(4) 0.0242(9) Uani 1 1 d U . .
H7 H 0.1690 0.0692 0.2318 0.029 Uiso 1 1 calc R . .
C8 C 0.0474(6) 0.2406(5) 0.2278(3) 0.0185(9) Uani 1 1 d U . .
C9 C -0.0523(6) 0.2180(5) 0.1376(3) 0.0194(9) Uani 1 1 d U . .
C10 C -0.0276(6) 0.1047(5) 0.0674(3) 0.0178(8) Uani 1 1 d U . .
C11 C 0.1418(6) 0.1186(5) 0.0511(3) 0.0203(9) Uani 1 1 d U . .
H11 H 0.2393 0.1992 0.0860 0.024 Uiso 1 1 calc R . .
C12 C 0.1677(6) 0.0155(5) -0.0157(3) 0.0191(8) Uani 1 1 d U . .
H12 H 0.2827 0.0272 -0.0261 0.023 Uiso 1 1 calc R . .
C13 C 0.2070(6) 0.6553(5) 0.2591(4) 0.0219(8) Uani 1 1 d U . .
C14 C 0.2333(6) 0.6881(5) 0.3575(4) 0.0229(8) Uani 1 1 d U . .
C15 C 0.0982(7) 0.7512(5) 0.3774(4) 0.0255(8) Uani 1 1 d U . .
C16 C -0.0109(7) 0.7611(5) 0.2925(4) 0.0264(9) Uani 1 1 d U . .
C17 C 0.0605(7) 0.7069(6) 0.2208(4) 0.0251(8) Uani 1 1 d U . .
C18 C -0.1615(8) 0.8290(7) 0.2858(6) 0.0459(17) Uani 1 1 d . . .
H18A H -0.1133 0.9348 0.3021 0.069 Uiso 1 1 calc R . .
H18B H -0.2316 0.7994 0.3277 0.069 Uiso 1 1 calc R . .
H18C H -0.2381 0.7973 0.2233 0.069 Uiso 1 1 calc R . .
C19 C -0.0055(8) 0.7010(8) 0.1230(4) 0.0405(15) Uani 1 1 d . . .
H19A H -0.1342 0.6892 0.1080 0.061 Uiso 1 1 calc R . .
H19B H 0.0185 0.6188 0.0862 0.061 Uiso 1 1 calc R . .
H19C H 0.0557 0.7912 0.1098 0.061 Uiso 1 1 calc R . .
C20 C 0.3271(7) 0.5960(6) 0.2097(4) 0.0318(12) Uani 1 1 d . . .
H20A H 0.2573 0.5380 0.1487 0.048 Uiso 1 1 calc R . .
H20B H 0.3814 0.5349 0.2439 0.048 Uiso 1 1 calc R . .
H20C H 0.4211 0.6763 0.2043 0.048 Uiso 1 1 calc R . .
C21 C 0.3818(8) 0.6659(7) 0.4253(4) 0.0354(14) Uani 1 1 d . . .
H21A H 0.4855 0.7514 0.4419 0.053 Uiso 1 1 calc R . .
H21B H 0.4143 0.5804 0.3985 0.053 Uiso 1 1 calc R . .
H21C H 0.3431 0.6512 0.4799 0.053 Uiso 1 1 calc R . .
C22 C 0.0725(9) 0.8022(7) 0.4691(5) 0.0413(15) Uani 1 1 d . . .
H22A H 0.1131 0.7431 0.5095 0.062 Uiso 1 1 calc R . .
H22B H -0.0542 0.7931 0.4636 0.062 Uiso 1 1 calc R . .
H22C H 0.1419 0.9039 0.4944 0.062 Uiso 1 1 calc R . .
Cl1C Cl 0.5239(2) 0.02613(19) 0.17555(11) 0.0435(4) Uani 1 1 d . . .
Cl2C Cl 0.5133(2) -0.00192(16) 0.35822(11) 0.0384(3) Uani 1 1 d . . .
C1C C 0.6022(8) 0.1121(6) 0.2925(4) 0.0362(13) Uani 1 1 d . . .
H1C1 H 0.5674 0.2030 0.3037 0.043 Uiso 1 1 calc R . .
H1C2 H 0.7341 0.1371 0.3111 0.043 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N1 2.069(4) . ?
Ir1 N2 2.070(4) . ?
Ir1 C13 2.133(5) . ?
Ir1 C16 2.160(5) . ?
Ir1 C17 2.167(5) . ?
Ir1 C14 2.178(5) . ?
Ir1 C15 2.180(5) . ?
Ir1 Cl1 2.4097(13) . ?
N1 C1 1.344(6) . ?
N1 C4 1.387(6) . ?
N2 C5 1.340(6) . ?
N2 C8 1.406(6) . ?
C1 C2 1.408(7) . ?
C2 C3 1.391(7) . ?
C3 C4 1.418(7) . ?
C4 C9 1.412(7) . ?
C5 C6 1.406(7) . ?
C6 C7 1.374(7) . ?
C7 C8 1.422(7) . ?
C8 C9 1.402(7) . ?
C9 C10 1.486(7) . ?
C10 C12 1.395(6) 2 ?
C10 C11 1.408(6) . ?
C11 C12 1.393(7) . ?
C12 C10 1.395(6) 2 ?
C13 C17 1.437(7) . ?
C13 C14 1.456(7) . ?
C13 C20 1.501(7) . ?
C14 C15 1.422(7) . ?
C14 C21 1.494(8) . ?
C15 C16 1.446(8) . ?
C15 C22 1.489(9) . ?
C16 C17 1.426(8) . ?
C16 C18 1.499(8) . ?
C17 C19 1.479(8) . ?
Cl1C C1C 1.760(6) . ?
Cl2C C1C 1.764(6) . ?

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 Ir1 N2 83.50(16) . . ?
N1 Ir1 C13 111.95(18) . . ?
N2 Ir1 C13 99.41(18) . . ?
N1 Ir1 C16 111.37(19) . . ?
N2 Ir1 C16 161.6(2) . . ?
C13 Ir1 C16 65.54(19) . . ?
N1 Ir1 C17 94.07(19) . . ?
N2 Ir1 C17 133.53(19) . . ?
C13 Ir1 C17 39.04(19) . . ?
C16 Ir1 C17 38.5(2) . . ?
N1 Ir1 C14 151.24(18) . . ?
N2 Ir1 C14 96.88(18) . . ?
C13 Ir1 C14 39.45(19) . . ?
C16 Ir1 C14 64.8(2) . . ?
C17 Ir1 C14 64.85(19) . . ?
N1 Ir1 C15 149.97(19) . . ?
N2 Ir1 C15 126.43(19) . . ?
C13 Ir1 C15 65.28(19) . . ?
C16 Ir1 C15 38.9(2) . . ?
C17 Ir1 C15 64.5(2) . . ?
C14 Ir1 C15 38.10(19) . . ?
N1 Ir1 Cl1 88.28(12) . . ?
N2 Ir1 Cl1 90.42(12) . . ?
C13 Ir1 Cl1 158.27(15) . . ?
C16 Ir1 Cl1 100.49(15) . . ?
C17 Ir1 Cl1 136.01(16) . . ?
C14 Ir1 Cl1 120.44(14) . . ?
C15 Ir1 Cl1 93.29(14) . . ?
C1 N1 C4 107.3(4) . . ?
C1 N1 Ir1 124.4(3) . . ?
C4 N1 Ir1 125.2(3) . . ?
C5 N2 C8 107.0(4) . . ?
C5 N2 Ir1 125.9(3) . . ?
C8 N2 Ir1 125.3(3) . . ?
N1 C1 C2 110.9(4) . . ?
C3 C2 C1 106.1(4) . . ?
C2 C3 C4 107.1(5) . . ?
N1 C4 C9 123.5(4) . . ?
N1 C4 C3 108.5(4) . . ?
C9 C4 C3 127.6(5) . . ?
N2 C5 C6 110.8(5) . . ?
C7 C6 C5 107.2(5) . . ?
C6 C7 C8 107.1(5) . . ?
C9 C8 N2 123.6(4) . . ?
C9 C8 C7 127.8(4) . . ?
N2 C8 C7 108.0(4) . . ?
C8 C9 C4 124.0(5) . . ?
C8 C9 C10 117.4(4) . . ?
C4 C9 C10 118.5(4) . . ?
C12 C10 C11 118.3(4) 2 . ?
C12 C10 C9 122.2(4) 2 . ?
C11 C10 C9 119.5(4) . . ?
C12 C11 C10 120.7(4) . . ?
C11 C12 C10 121.0(4) . 2 ?
C17 C13 C14 107.3(4) . . ?
C17 C13 C20 127.0(5) . . ?
C14 C13 C20 125.2(5) . . ?
C17 C13 Ir1 71.8(3) . . ?
C14 C13 Ir1 72.0(3) . . ?
C20 C13 Ir1 127.4(4) . . ?
C15 C14 C13 107.9(4) . . ?
C15 C14 C21 126.4(5) . . ?
C13 C14 C21 125.6(5) . . ?
C15 C14 Ir1 71.0(3) . . ?
C13 C14 Ir1 68.6(3) . . ?
C21 C14 Ir1 128.2(4) . . ?
C14 C15 C16 108.3(5) . . ?
C14 C15 C22 126.9(6) . . ?
C16 C15 C22 124.7(5) . . ?
C14 C15 Ir1 70.9(3) . . ?
C16 C15 Ir1 69.8(3) . . ?
C22 C15 Ir1 126.0(4) . . ?
C17 C16 C15 107.8(5) . . ?
C17 C16 C18 127.8(6) . . ?
C15 C16 C18 124.2(6) . . ?
C17 C16 Ir1 71.0(3) . . ?
C15 C16 Ir1 71.3(3) . . ?
C18 C16 Ir1 127.1(4) . . ?
C16 C17 C13 108.5(5) . . ?
C16 C17 C19 126.4(5) . . ?
C13 C17 C19 125.0(5) . . ?
C16 C17 Ir1 70.5(3) . . ?
C13 C17 Ir1 69.2(3) . . ?
C19 C17 Ir1 125.3(4) . . ?
Cl1C C1C Cl2C 110.8(3) . . ?

_diffrn_measured_fraction_theta_max 0.98
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.99
_refine_diff_density_max         1.213
_refine_diff_density_min         -2.413
_refine_diff_density_rms         0.259
#===END

##Crystallographic data of 2.coronene
####################################################################### 
# 
# 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_output_sqr
_database_code_depnum_ccdc_archive 'CCDC 1036113'
_audit_update_record             
;
2014-11-26 deposited with the CCDC.
2015-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C254 H220 F18 Ir6 N24 O21 S6'
_chemical_formula_weight         5632.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 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 -0.0030 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0041 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F -0.0052 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1028 0.1208 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.5858 7.8248 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   27.189(5)
_cell_length_b                   30.491(6)
_cell_length_c                   29.069(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.26(3)
_cell_angle_gamma                90.00
_cell_volume                     23713(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11200
_exptl_absorpt_coefficient_mu    3.342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5545
_exptl_absorpt_correction_T_max  0.7310
_exptl_absorpt_process_details   HKL2000

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.70000
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron-PAL
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'ADSC Quantum 210'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            48385
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0967
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         25.94
_reflns_number_total             48385
_reflns_number_gt                41929
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'ADSC Quantum software'
_computing_cell_refinement       'DENZO (Z. Otwinowski and W. Minor, 1997)'
_computing_data_reduction        'HKL2000 (Z. Otwinowski and W. Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Materials Studio 4.1'
_computing_publication_material  'Materials Studio 4.1'

_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)+(0.2000P)²+0.0000P] 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         48385
_refine_ls_number_parameters     2963
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0781
_refine_ls_wR_factor_ref         0.2826
_refine_ls_wR_factor_gt          0.2777
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.156
_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
Ir1 Ir 0.732495(10) 0.329966(9) 0.061151(10) 0.03614(10) Uani 1 1 d . . .
Ir2 Ir 0.458507(10) 0.307194(9) 0.357926(9) 0.03353(10) Uani 1 1 d . . .
Ir3 Ir 0.391886(10) 0.424221(9) -0.297691(9) 0.03391(10) Uani 1 1 d . . .
Ir4 Ir 0.117361(9) 0.429724(9) 0.015327(9) 0.03049(9) Uani 1 1 d . . .
Ir5 Ir 0.485770(10) 0.007889(9) -0.206642(9) 0.03394(10) Uani 1 1 d . . .
Ir6 Ir 0.179603(9) 0.014044(8) 0.080120(9) 0.02886(9) Uani 1 1 d . . .
S1 S 0.44235(8) 0.11841(7) 0.33882(7) 0.0441(4) Uani 1 1 d . . .
S2 S 0.20606(7) 0.44780(6) 0.22585(6) 0.0382(4) Uani 1 1 d . . .
S3 S 0.03227(7) 0.14235(7) 0.04636(7) 0.0412(4) Uani 1 1 d . . .
S4 S 0.74749(8) 0.14653(7) 0.01849(7) 0.0443(4) Uani 1 1 d . . .
S5 S 0.93361(8) 0.36869(9) 0.13944(7) 0.0520(5) Uani 1 1 d . . .
S6 S 0.38662(10) 0.54444(8) 0.10978(9) 0.0568(5) Uani 1 1 d . . .
F1 F 0.2245(2) 0.51291(18) 0.17181(19) 0.0571(13) Uani 1 1 d . . .
F2 F 0.2450(2) 0.52619(18) 0.2453(2) 0.0645(15) Uani 1 1 d . . .
F3 F 0.1678(2) 0.52663(18) 0.2130(2) 0.0626(14) Uani 1 1 d . . .
F4 F 0.0655(3) 0.22102(19) 0.0711(2) 0.0657(15) Uani 1 1 d . . .
F5 F -0.0007(3) 0.2210(2) 0.0189(2) 0.083(2) Uani 1 1 d . . .
F6 F -0.0055(2) 0.2054(2) 0.0904(2) 0.0658(15) Uani 1 1 d . . .
F7 F 0.3682(2) 0.16140(17) 0.3657(2) 0.0662(16) Uani 1 1 d . . .
F8 F 0.3503(2) 0.0952(2) 0.3446(3) 0.0759(18) Uani 1 1 d . . .
F9 F 0.3961(2) 0.1069(2) 0.4110(2) 0.0685(15) Uani 1 1 d . . .
F10 F 0.9157(2) 0.2898(2) 0.1038(3) 0.082(2) Uani 1 1 d . . .
F11 F 0.99115(19) 0.3119(2) 0.1062(2) 0.0598(13) Uani 1 1 d . . .
F12 F 0.9658(3) 0.2915(3) 0.1694(3) 0.086(2) Uani 1 1 d . . .
F13 F 0.6723(2) 0.12151(19) 0.0566(2) 0.0684(16) Uani 1 1 d . . .
F14 F 0.65787(19) 0.17933(17) 0.0135(2) 0.0595(14) Uani 1 1 d . . .
F15 F 0.6589(2) 0.1156(2) -0.0178(3) 0.0774(19) Uani 1 1 d . . .
F16 F 0.4426(3) 0.4736(3) 0.1176(4) 0.120(3) Uani 1 1 d . . .
F17 F 0.3928(3) 0.4809(3) 0.0512(3) 0.108(3) Uani 1 1 d . . .
F18 F 0.4585(4) 0.5200(4) 0.0675(5) 0.133(4) Uani 1 1 d . . .
O1 O 0.1927(2) 0.4486(2) 0.27149(19) 0.0464(13) Uani 1 1 d . . .
O2 O 0.2547(2) 0.4311(2) 0.2236(2) 0.0535(15) Uani 1 1 d . . .
O3 O 0.1669(2) 0.4339(2) 0.1889(2) 0.0444(12) Uani 1 1 d . . .
O4 O 0.0645(2) 0.1427(2) 0.0120(2) 0.0476(13) Uani 1 1 d . . .
O5 O -0.0172(2) 0.1266(2) 0.0296(2) 0.0505(14) Uani 1 1 d . . .
O6 O 0.0554(2) 0.12644(19) 0.0916(2) 0.0439(12) Uani 1 1 d . . .
O7 O 0.4533(2) 0.07224(18) 0.3378(2) 0.0490(14) Uani 1 1 d . . .
O8 O 0.4763(2) 0.1444(2) 0.3722(2) 0.0505(14) Uani 1 1 d . . .
O9 O 0.4271(3) 0.1391(2) 0.2941(2) 0.0668(19) Uani 1 1 d . . .
O10 O 0.7635(2) 0.1729(2) 0.0598(2) 0.0529(15) Uani 1 1 d . . .
O11 O 0.7497(3) 0.1692(2) -0.0242(3) 0.0614(17) Uani 1 1 d . . .
O12 O 0.7647(2) 0.10170(19) 0.0213(2) 0.0488(13) Uani 1 1 d . . .
O13 O 0.9790(3) 0.3864(3) 0.1656(2) 0.0655(19) Uani 1 1 d . . .
O14 O 0.8936(3) 0.3627(3) 0.1654(3) 0.071(2) Uani 1 1 d . . .
O15 O 0.9185(3) 0.3861(3) 0.0931(2) 0.0671(19) Uani 1 1 d . . .
O16 O 0.4235(3) 0.5656(3) 0.1443(3) 0.071(2) Uani 1 1 d . . .
O17 O 0.3497(3) 0.5199(3) 0.1285(3) 0.075(2) Uani 1 1 d . . .
O18 O 0.3669(4) 0.5699(2) 0.0700(3) 0.075(2) Uani 1 1 d . . .
N1 N 0.5923(2) 0.2193(2) -0.1357(2) 0.0357(12) Uani 1 1 d . . .
N2 N 0.5762(2) 0.2934(2) -0.1589(2) 0.0361(12) Uani 1 1 d . . .
N3 N 0.5315(2) 0.2363(2) -0.2032(2) 0.0361(13) Uani 1 1 d . . .
N4 N 0.6940(2) 0.3091(2) -0.0063(2) 0.0368(13) Uani 1 1 d . . .
N5 N 0.4449(2) 0.3765(2) -0.2676(2) 0.0353(12) Uani 1 1 d . . .
N6 N 0.5147(2) 0.0732(2) -0.1938(2) 0.0380(14) Uani 1 1 d . . .
N7 N 0.2509(2) 0.21155(19) 0.2084(2) 0.0328(12) Uani 1 1 d . . .
N8 N 0.1965(2) 0.2363(2) 0.1399(2) 0.0342(12) Uani 1 1 d . . .
N9 N 0.2402(2) 0.2883(2) 0.1928(2) 0.0344(12) Uani 1 1 d . . .
N10 N 0.3848(2) 0.2892(2) 0.3215(2) 0.0404(14) Uani 1 1 d . . .
N11 N 0.1918(2) 0.07635(19) 0.1121(2) 0.0326(12) Uani 1 1 d . . .
N12 N 0.1546(2) 0.3781(2) 0.0564(2) 0.0333(12) Uani 1 1 d . . .
N13 N 0.4941(2) -0.0009(2) -0.1351(2) 0.0348(12) Uani 1 1 d . . .
N14 N 0.4160(2) 0.0357(2) -0.2028(2) 0.0371(13) Uani 1 1 d . . .
N15 N 0.1844(2) 0.0431(2) 0.0162(2) 0.0332(12) Uani 1 1 d . . .
N16 N 0.2576(2) 0.00636(19) 0.0888(2) 0.0303(11) Uani 1 1 d . . .
N17 N 0.6869(2) 0.2882(2) 0.0907(2) 0.0422(14) Uani 1 1 d . . .
N18 N 0.6774(2) 0.3767(2) 0.0616(2) 0.0374(13) Uani 1 1 d . . .
N19 N 0.4551(2) 0.3596(2) 0.3116(2) 0.0385(13) Uani 1 1 d . . .
N20 N 0.4865(2) 0.2715(2) 0.3076(2) 0.0383(13) Uani 1 1 d . . .
N21 N 0.4022(2) 0.4555(2) -0.2329(2) 0.0384(13) Uani 1 1 d . . .
N22 N 0.3374(2) 0.3868(2) -0.2746(2) 0.0398(13) Uani 1 1 d . . .
N23 N 0.1876(2) 0.45748(19) 0.0149(2) 0.0340(12) Uani 1 1 d . . .
N24 N 0.1261(2) 0.3982(2) -0.0459(2) 0.0336(12) Uani 1 1 d . . .
C1 C 0.5996(3) 0.2625(3) -0.1310(3) 0.0369(15) Uani 1 1 d . . .
C2 C 0.5412(3) 0.2785(3) -0.1944(3) 0.0397(16) Uani 1 1 d . . .
C3 C 0.5571(3) 0.2079(2) -0.1734(3) 0.0358(14) Uani 1 1 d . . .
C4 C 0.6355(3) 0.2784(3) -0.0887(3) 0.0371(15) Uani 1 1 d . . .
C5 C 0.6632(3) 0.2495(3) -0.0581(3) 0.0392(16) Uani 1 1 d . . .
H5 H 0.6624 0.2190 -0.0647 0.047 Uiso 1 1 calc R . .
C6 C 0.6924(3) 0.2658(3) -0.0173(3) 0.0404(16) Uani 1 1 d . . .
H6 H 0.7119 0.2458 0.0035 0.048 Uiso 1 1 calc R . .
C7 C 0.6681(3) 0.3365(3) -0.0377(3) 0.0391(15) Uani 1 1 d . . .
H7 H 0.6695 0.3671 -0.0312 0.047 Uiso 1 1 calc R . .
C8 C 0.6391(3) 0.3222(3) -0.0795(3) 0.0395(16) Uani 1 1 d . . .
H8 H 0.6221 0.3427 -0.1012 0.047 Uiso 1 1 calc R . .
C9 C 0.5106(3) 0.3125(3) -0.2228(3) 0.0390(16) Uani 1 1 d . . .
C10 C 0.5195(3) 0.3566(3) -0.2133(3) 0.0395(16) Uani 1 1 d . . .
H10 H 0.5481 0.3658 -0.1917 0.047 Uiso 1 1 calc R . .
C11 C 0.4861(3) 0.3872(3) -0.2360(3) 0.0411(16) Uani 1 1 d . . .
H11 H 0.4924 0.4173 -0.2290 0.049 Uiso 1 1 calc R . .
C12 C 0.4391(3) 0.3331(3) -0.2785(3) 0.0404(16) Uani 1 1 d . . .
H12 H 0.4119 0.3248 -0.3022 0.049 Uiso 1 1 calc R . .
C13 C 0.4699(3) 0.3009(3) -0.2576(3) 0.0404(16) Uani 1 1 d . . .
H13 H 0.4640 0.2711 -0.2664 0.048 Uiso 1 1 calc R . .
C14 C 0.5446(2) 0.1606(3) -0.1812(3) 0.0358(15) Uani 1 1 d . . .
C15 C 0.5123(3) 0.1471(3) -0.2210(3) 0.0393(15) Uani 1 1 d . . .
H15 H 0.5001 0.1677 -0.2448 0.047 Uiso 1 1 calc R . .
C16 C 0.4979(3) 0.1039(3) -0.2261(3) 0.0416(16) Uani 1 1 d . . .
H16 H 0.4753 0.0954 -0.2534 0.050 Uiso 1 1 calc R . .
C17 C 0.5467(3) 0.0859(3) -0.1559(3) 0.0382(15) Uani 1 1 d . . .
H17 H 0.5592 0.0645 -0.1331 0.046 Uiso 1 1 calc R . .
C18 C 0.5625(3) 0.1292(2) -0.1483(3) 0.0378(15) Uani 1 1 d . . .
H18 H 0.5853 0.1369 -0.1209 0.045 Uiso 1 1 calc R . .
C19 C 0.2604(3) 0.2541(3) 0.2183(3) 0.0358(15) Uani 1 1 d . . .
C20 C 0.2185(2) 0.2048(2) 0.1683(2) 0.0326(13) Uani 1 1 d . . .
C21 C 0.2094(3) 0.2772(2) 0.1531(2) 0.0340(14) Uani 1 1 d . . .
C22 C 0.2991(3) 0.2646(2) 0.2589(2) 0.0352(14) Uani 1 1 d . . .
C23 C 0.3081(3) 0.3085(2) 0.2728(3) 0.0389(16) Uani 1 1 d . . .
H23 H 0.2850 0.3309 0.2607 0.047 Uiso 1 1 calc R . .
C24 C 0.3503(3) 0.3184(3) 0.3040(3) 0.0377(15) Uani 1 1 d . . .
H24 H 0.3554 0.3480 0.3138 0.045 Uiso 1 1 calc R . .
C25 C 0.3748(3) 0.2464(3) 0.3114(3) 0.0404(16) Uani 1 1 d . . .
H25 H 0.3978 0.2247 0.3252 0.048 Uiso 1 1 calc R . .
C26 C 0.3315(3) 0.2337(2) 0.2810(3) 0.0396(16) Uani 1 1 d . . .
H26 H 0.3244 0.2034 0.2756 0.048 Uiso 1 1 calc R . .
C27 C 0.2070(2) 0.1594(2) 0.1521(2) 0.0312(13) Uani 1 1 d . . .
C28 C 0.2313(3) 0.1228(3) 0.1748(3) 0.0391(15) Uani 1 1 d . . .
H28 H 0.2532 0.1257 0.2039 0.047 Uiso 1 1 calc R . .
C29 C 0.2226(3) 0.0821(2) 0.1537(3) 0.0365(15) Uani 1 1 d . . .
H29 H 0.2390 0.0572 0.1691 0.044 Uiso 1 1 calc R . .
C30 C 0.1675(2) 0.1117(2) 0.0921(2) 0.0318(13) Uani 1 1 d . . .
H30 H 0.1445 0.1079 0.0637 0.038 Uiso 1 1 calc R . .
C31 C 0.1741(2) 0.1527(3) 0.1103(3) 0.0373(15) Uani 1 1 d . . .
H31 H 0.1562 0.1767 0.0946 0.045 Uiso 1 1 calc R . .
C32 C 0.1897(3) 0.3127(3) 0.1208(3) 0.0358(15) Uani 1 1 d . . .
C33 C 0.1591(3) 0.3027(3) 0.0777(3) 0.0384(15) Uani 1 1 d . . .
H33 H 0.1497 0.2732 0.0702 0.046 Uiso 1 1 calc R . .
C34 C 0.1432(3) 0.3358(2) 0.0469(3) 0.0359(14) Uani 1 1 d . . .
H34 H 0.1232 0.3286 0.0176 0.043 Uiso 1 1 calc R . .
C35 C 0.1839(3) 0.3879(2) 0.0981(3) 0.0369(15) Uani 1 1 d . . .
H35 H 0.1926 0.4176 0.1051 0.044 Uiso 1 1 calc R . .
C36 C 0.2012(3) 0.3564(2) 0.1300(2) 0.0350(14) Uani 1 1 d . . .
H36 H 0.2213 0.3645 0.1589 0.042 Uiso 1 1 calc R . .
C37 C 0.8011(3) 0.3028(3) 0.1029(3) 0.0450(18) Uani 1 1 d . . .
C38 C 0.7891(3) 0.3444(3) 0.1208(3) 0.0482(19) Uani 1 1 d . . .
C39 C 0.7918(3) 0.3761(3) 0.0853(3) 0.0471(18) Uani 1 1 d . . .
C40 C 0.8028(3) 0.3548(3) 0.0443(3) 0.0404(16) Uani 1 1 d . . .
C41 C 0.8080(3) 0.3078(3) 0.0558(3) 0.0397(16) Uani 1 1 d . . .
C42 C 0.8090(3) 0.2614(3) 0.1310(3) 0.055(2) Uani 1 1 d . . .
H42A H 0.8049 0.2360 0.1099 0.082 Uiso 1 1 calc R . .
H42B H 0.7845 0.2598 0.1519 0.082 Uiso 1 1 calc R . .
H42C H 0.8428 0.2613 0.1496 0.082 Uiso 1 1 calc R . .
C43 C 0.7808(4) 0.3540(4) 0.1695(3) 0.060(2) Uani 1 1 d . . .
H43A H 0.8129 0.3600 0.1897 0.090 Uiso 1 1 calc R . .
H43B H 0.7651 0.3285 0.1816 0.090 Uiso 1 1 calc R . .
H43C H 0.7589 0.3796 0.1690 0.090 Uiso 1 1 calc R . .
C44 C 0.7900(4) 0.4254(3) 0.0913(4) 0.065(3) Uani 1 1 d . . .
H44A H 0.7645 0.4328 0.1100 0.098 Uiso 1 1 calc R . .
H44B H 0.7816 0.4394 0.0606 0.098 Uiso 1 1 calc R . .
H44C H 0.8227 0.4359 0.1073 0.098 Uiso 1 1 calc R . .
C45 C 0.8123(3) 0.3760(3) 0.0003(3) 0.0498(19) Uani 1 1 d . . .
H45A H 0.8001 0.4063 -0.0011 0.075 Uiso 1 1 calc R . .
H45B H 0.7948 0.3597 -0.0268 0.075 Uiso 1 1 calc R . .
H45C H 0.8483 0.3760 -0.0001 0.075 Uiso 1 1 calc R . .
C46 C 0.8222(3) 0.2731(3) 0.0243(3) 0.0483(19) Uani 1 1 d . . .
H46A H 0.8566 0.2781 0.0196 0.072 Uiso 1 1 calc R . .
H46B H 0.7995 0.2742 -0.0059 0.072 Uiso 1 1 calc R . .
H46C H 0.8199 0.2443 0.0387 0.072 Uiso 1 1 calc R . .
C47 C 0.4273(3) 0.2367(3) 0.4343(3) 0.0474(18) Uani 1 1 d . . .
H47A H 0.4306 0.2327 0.4682 0.071 Uiso 1 1 calc R . .
H47B H 0.4398 0.2106 0.4205 0.071 Uiso 1 1 calc R . .
H47C H 0.3921 0.2412 0.4206 0.071 Uiso 1 1 calc R . .
C48 C 0.3933(3) 0.3361(3) 0.4398(4) 0.053(2) Uani 1 1 d . . .
H48A H 0.3960 0.3352 0.4739 0.079 Uiso 1 1 calc R . .
H48B H 0.3662 0.3166 0.4253 0.079 Uiso 1 1 calc R . .
H48C H 0.3861 0.3661 0.4287 0.079 Uiso 1 1 calc R . .
C49 C 0.4851(3) 0.3970(3) 0.4219(3) 0.0490(19) Uani 1 1 d . . .
H49A H 0.4511 0.4090 0.4175 0.074 Uiso 1 1 calc R . .
H49B H 0.5021 0.4079 0.3972 0.074 Uiso 1 1 calc R . .
H49C H 0.5036 0.4062 0.4525 0.074 Uiso 1 1 calc R . .
C50 C 0.5733(3) 0.3357(3) 0.4044(3) 0.053(2) Uani 1 1 d . . .
H50A H 0.5932 0.3424 0.4352 0.080 Uiso 1 1 calc R . .
H50B H 0.5700 0.3622 0.3850 0.080 Uiso 1 1 calc R . .
H50C H 0.5900 0.3127 0.3893 0.080 Uiso 1 1 calc R . .
C51 C 0.5410(3) 0.2371(3) 0.4169(3) 0.052(2) Uani 1 1 d . . .
H51A H 0.5639 0.2420 0.3949 0.079 Uiso 1 1 calc R . .
H51B H 0.5207 0.2109 0.4074 0.079 Uiso 1 1 calc R . .
H51C H 0.5602 0.2327 0.4484 0.079 Uiso 1 1 calc R . .
C52 C 0.4569(3) 0.2757(2) 0.4246(2) 0.0375(15) Uani 1 1 d . . .
C53 C 0.4421(3) 0.3211(2) 0.4268(3) 0.0373(15) Uani 1 1 d . . .
C54 C 0.4826(3) 0.3481(3) 0.4198(3) 0.0385(15) Uani 1 1 d . . .
C55 C 0.5229(3) 0.3203(3) 0.4102(3) 0.0397(16) Uani 1 1 d . . .
C56 C 0.5075(3) 0.2760(2) 0.4167(3) 0.0361(15) Uani 1 1 d . . .
C57 C 0.4712(3) -0.0122(3) -0.2802(3) 0.0479(19) Uani 1 1 d . . .
C58 C 0.4570(3) -0.0473(3) -0.2510(3) 0.050(2) Uani 1 1 d . . .
C59 C 0.5005(3) -0.0608(2) -0.2205(3) 0.0446(18) Uani 1 1 d . . .
C60 C 0.5425(3) -0.0345(3) -0.2282(3) 0.0429(17) Uani 1 1 d . . .
C61 C 0.5235(3) -0.0052(3) -0.2660(3) 0.0415(17) Uani 1 1 d . . .
C62 C 0.4387(4) 0.0055(4) -0.3220(3) 0.063(3) Uani 1 1 d . . .
H62A H 0.4510 0.0345 -0.3294 0.094 Uiso 1 1 calc R . .
H62B H 0.4045 0.0082 -0.3161 0.094 Uiso 1 1 calc R . .
H62C H 0.4391 -0.0143 -0.3485 0.094 Uiso 1 1 calc R . .
C63 C 0.4056(4) -0.0662(4) -0.2554(4) 0.068(3) Uani 1 1 d . . .
H63A H 0.3981 -0.0836 -0.2841 0.102 Uiso 1 1 calc R . .
H63B H 0.3812 -0.0424 -0.2566 0.102 Uiso 1 1 calc R . .
H63C H 0.4039 -0.0850 -0.2284 0.102 Uiso 1 1 calc R . .
C64 C 0.5051(4) -0.0977(3) -0.1855(4) 0.056(2) Uani 1 1 d . . .
H64A H 0.4726 -0.1028 -0.1762 0.084 Uiso 1 1 calc R . .
H64B H 0.5298 -0.0899 -0.1579 0.084 Uiso 1 1 calc R . .
H64C H 0.5158 -0.1245 -0.1996 0.084 Uiso 1 1 calc R . .
C65 C 0.5964(3) -0.0425(3) -0.2103(3) 0.0487(19) Uani 1 1 d . . .
H65A H 0.6089 -0.0646 -0.2299 0.073 Uiso 1 1 calc R . .
H65B H 0.6008 -0.0531 -0.1780 0.073 Uiso 1 1 calc R . .
H65C H 0.6151 -0.0152 -0.2114 0.073 Uiso 1 1 calc R . .
C66 C 0.5550(4) 0.0275(3) -0.2873(3) 0.053(2) Uani 1 1 d . . .
H66A H 0.5741 0.0121 -0.3079 0.080 Uiso 1 1 calc R . .
H66B H 0.5781 0.0423 -0.2623 0.080 Uiso 1 1 calc R . .
H66C H 0.5332 0.0494 -0.3054 0.080 Uiso 1 1 calc R . .
C67 C 0.1015(2) -0.0053(2) 0.0682(2) 0.0296(13) Uani 1 1 d . . .
C68 C 0.1196(2) -0.0030(2) 0.1178(2) 0.0338(14) Uani 1 1 d . . .
C69 C 0.1594(3) -0.0335(2) 0.1298(3) 0.0361(15) Uani 1 1 d . . .
C70 C 0.1674(3) -0.0554(2) 0.0875(3) 0.0366(15) Uani 1 1 d . . .
C71 C 0.1312(2) -0.0379(2) 0.0494(3) 0.0347(14) Uani 1 1 d . . .
C72 C 0.0558(3) 0.0166(2) 0.0428(3) 0.0376(15) Uani 1 1 d . . .
H72A H 0.0568 0.0173 0.0093 0.056 Uiso 1 1 calc R . .
H72B H 0.0542 0.0467 0.0544 0.056 Uiso 1 1 calc R . .
H72C H 0.0262 0.0003 0.0480 0.056 Uiso 1 1 calc R . .
C73 C 0.0995(3) 0.0266(3) 0.1505(3) 0.0425(17) Uani 1 1 d . . .
H73A H 0.0705 0.0127 0.1604 0.064 Uiso 1 1 calc R . .
H73B H 0.0893 0.0544 0.1348 0.064 Uiso 1 1 calc R . .
H73C H 0.1254 0.0321 0.1780 0.064 Uiso 1 1 calc R . .
C74 C 0.1855(3) -0.0447(3) 0.1785(3) 0.0421(17) Uani 1 1 d . . .
H74A H 0.1891 -0.0182 0.1978 0.063 Uiso 1 1 calc R . .
H74B H 0.2187 -0.0568 0.1773 0.063 Uiso 1 1 calc R . .
H74C H 0.1658 -0.0665 0.1921 0.063 Uiso 1 1 calc R . .
C75 C 0.2052(3) -0.0900(3) 0.0844(4) 0.053(2) Uani 1 1 d . . .
H75A H 0.2377 -0.0808 0.1021 0.080 Uiso 1 1 calc R . .
H75B H 0.2079 -0.0945 0.0516 0.080 Uiso 1 1 calc R . .
H75C H 0.1949 -0.1174 0.0975 0.080 Uiso 1 1 calc R . .
C76 C 0.1234(3) -0.0527(3) -0.0012(3) 0.0460(18) Uani 1 1 d . . .
H76A H 0.0973 -0.0753 -0.0065 0.069 Uiso 1 1 calc R . .
H76B H 0.1547 -0.0648 -0.0080 0.069 Uiso 1 1 calc R . .
H76C H 0.1132 -0.0276 -0.0217 0.069 Uiso 1 1 calc R . .
C77 C 0.3638(3) 0.4802(3) -0.3393(3) 0.0445(17) Uani 1 1 d . . .
C78 C 0.3415(3) 0.4421(3) -0.3621(3) 0.0471(18) Uani 1 1 d . . .
C79 C 0.3804(3) 0.4133(3) -0.3724(3) 0.0422(16) Uani 1 1 d . . .
C80 C 0.4276(3) 0.4361(3) -0.3578(3) 0.0458(18) Uani 1 1 d . . .
C81 C 0.4175(3) 0.4774(3) -0.3378(3) 0.0446(18) Uani 1 1 d . . .
C82 C 0.4552(4) 0.5126(3) -0.3231(4) 0.062(3) Uani 1 1 d . . .
H82A H 0.4867 0.4994 -0.3076 0.093 Uiso 1 1 calc R . .
H82B H 0.4428 0.5327 -0.3015 0.093 Uiso 1 1 calc R . .
H82C H 0.4611 0.5289 -0.3507 0.093 Uiso 1 1 calc R . .
C83 C 0.3385(4) 0.5188(3) -0.3216(3) 0.059(2) Uani 1 1 d . . .
H83A H 0.3343 0.5422 -0.3451 0.089 Uiso 1 1 calc R . .
H83B H 0.3589 0.5295 -0.2926 0.089 Uiso 1 1 calc R . .
H83C H 0.3056 0.5098 -0.3155 0.089 Uiso 1 1 calc R . .
C84 C 0.2867(3) 0.4330(4) -0.3717(3) 0.062(3) Uani 1 1 d . . .
H84A H 0.2812 0.4014 -0.3765 0.092 Uiso 1 1 calc R . .
H84B H 0.2711 0.4489 -0.3999 0.092 Uiso 1 1 calc R . .
H84C H 0.2719 0.4427 -0.3451 0.092 Uiso 1 1 calc R . .
C85 C 0.3755(3) 0.3709(3) -0.3994(3) 0.0464(18) Uani 1 1 d . . .
H85A H 0.3443 0.3563 -0.3957 0.070 Uiso 1 1 calc R . .
H85B H 0.4038 0.3518 -0.3873 0.070 Uiso 1 1 calc R . .
H85C H 0.3751 0.3769 -0.4325 0.070 Uiso 1 1 calc R . .
C86 C 0.4772(3) 0.4195(3) -0.3629(3) 0.054(2) Uani 1 1 d . . .
H86A H 0.4865 0.4316 -0.3913 0.080 Uiso 1 1 calc R . .
H86B H 0.4761 0.3874 -0.3650 0.080 Uiso 1 1 calc R . .
H86C H 0.5019 0.4283 -0.3357 0.080 Uiso 1 1 calc R . .
C87 C 0.0452(3) 0.4563(2) -0.0145(3) 0.0384(16) Uani 1 1 d . . .
C88 C 0.0758(3) 0.4890(3) 0.0120(3) 0.0383(16) Uani 1 1 d . . .
C89 C 0.0866(3) 0.4753(2) 0.0604(3) 0.0346(14) Uani 1 1 d . . .
C90 C 0.0630(3) 0.4337(3) 0.0627(3) 0.0382(15) Uani 1 1 d . . .
C91 C 0.0381(3) 0.4206(3) 0.0169(3) 0.0367(15) Uani 1 1 d . . .
C92 C 0.0226(3) 0.4582(3) -0.0656(3) 0.0477(19) Uani 1 1 d . . .
H92A H -0.0103 0.4723 -0.0695 0.072 Uiso 1 1 calc R . .
H92B H 0.0189 0.4283 -0.0783 0.072 Uiso 1 1 calc R . .
H92C H 0.0445 0.4751 -0.0823 0.072 Uiso 1 1 calc R . .
C93 C 0.0904(3) 0.5323(3) -0.0056(3) 0.0485(19) Uani 1 1 d . . .
H93A H 0.0861 0.5315 -0.0398 0.073 Uiso 1 1 calc R . .
H93B H 0.1254 0.5384 0.0075 0.073 Uiso 1 1 calc R . .
H93C H 0.0692 0.5554 0.0038 0.073 Uiso 1 1 calc R . .
C94 C 0.1119(3) 0.5014(3) 0.1014(3) 0.0436(17) Uani 1 1 d . . .
H94A H 0.0872 0.5200 0.1129 0.065 Uiso 1 1 calc R . .
H94B H 0.1378 0.5199 0.0919 0.065 Uiso 1 1 calc R . .
H94C H 0.1272 0.4815 0.1263 0.065 Uiso 1 1 calc R . .
C95 C 0.0651(3) 0.4058(3) 0.1055(3) 0.0434(17) Uani 1 1 d . . .
H95A H 0.0943 0.4141 0.1288 0.065 Uiso 1 1 calc R . .
H95B H 0.0678 0.3749 0.0972 0.065 Uiso 1 1 calc R . .
H95C H 0.0346 0.4102 0.1186 0.065 Uiso 1 1 calc R . .
C96 C 0.0063(3) 0.3806(3) 0.0061(3) 0.0453(17) Uani 1 1 d . . .
H96A H 0.0260 0.3545 0.0165 0.068 Uiso 1 1 calc R . .
H96B H -0.0058 0.3789 -0.0277 0.068 Uiso 1 1 calc R . .
H96C H -0.0223 0.3824 0.0223 0.068 Uiso 1 1 calc R . .
C97 C 0.5355(3) 0.3424(3) 0.2195(3) 0.0502(19) Uani 1 1 d . . .
C98 C 0.5841(5) 0.3586(5) 0.2304(5) 0.094(5) Uani 1 1 d . . .
H98 H 0.5971 0.3674 0.2616 0.113 Uiso 1 1 calc R . .
C99 C 0.6131(5) 0.3621(5) 0.1972(5) 0.099(5) Uani 1 1 d . . .
H99 H 0.6457 0.3741 0.2054 0.119 Uiso 1 1 calc R . .
C100 C 0.5966(4) 0.3488(3) 0.1525(3) 0.055(2) Uani 1 1 d . . .
C101 C 0.5483(4) 0.3355(6) 0.1400(4) 0.093(5) Uani 1 1 d . . .
H101 H 0.5354 0.3281 0.1084 0.112 Uiso 1 1 calc R . .
C102 C 0.5177(4) 0.3328(6) 0.1738(4) 0.100(6) Uani 1 1 d . . .
H102 H 0.4838 0.3240 0.1647 0.120 Uiso 1 1 calc R . .
C103 C 0.6326(3) 0.3425(3) 0.1196(3) 0.0446(17) Uani 1 1 d . . .
C104 C 0.6427(3) 0.3778(3) 0.0921(3) 0.0443(17) Uani 1 1 d . . .
C105 C 0.6176(3) 0.4185(3) 0.0864(3) 0.0459(18) Uani 1 1 d . . .
H105 H 0.5919 0.4277 0.1025 0.055 Uiso 1 1 calc R . .
C106 C 0.6367(3) 0.4425(3) 0.0535(3) 0.0485(19) Uani 1 1 d . . .
H106 H 0.6273 0.4712 0.0426 0.058 Uiso 1 1 calc R . .
C107 C 0.6734(3) 0.4153(3) 0.0394(3) 0.0425(16) Uani 1 1 d . . .
H107 H 0.6929 0.4235 0.0168 0.051 Uiso 1 1 calc R . .
C108 C 0.6526(3) 0.3008(3) 0.1192(3) 0.0456(18) Uani 1 1 d . . .
C109 C 0.6395(3) 0.2630(3) 0.1432(3) 0.0508(19) Uani 1 1 d . . .
H109 H 0.6173 0.2620 0.1649 0.061 Uiso 1 1 calc R . .
C110 C 0.6656(3) 0.2280(3) 0.1288(3) 0.051(2) Uani 1 1 d . . .
H110 H 0.6648 0.1984 0.1388 0.061 Uiso 1 1 calc R . .
C111 C 0.6932(3) 0.2448(3) 0.0968(3) 0.0455(18) Uani 1 1 d . . .
H111 H 0.7142 0.2275 0.0811 0.055 Uiso 1 1 calc R . .
C112 C 0.5066(3) 0.3321(3) 0.2570(3) 0.0417(17) Uani 1 1 d . . .
C113 C 0.5090(3) 0.2882(3) 0.2717(3) 0.0428(17) Uani 1 1 d . . .
C114 C 0.5320(3) 0.2523(3) 0.2516(3) 0.0498(19) Uani 1 1 d . . .
H114 H 0.5510 0.2539 0.2272 0.060 Uiso 1 1 calc R . .
C115 C 0.5211(4) 0.2146(3) 0.2747(3) 0.053(2) Uani 1 1 d . . .
H115 H 0.5304 0.1854 0.2685 0.063 Uiso 1 1 calc R . .
C116 C 0.4939(3) 0.2276(3) 0.3089(3) 0.0433(17) Uani 1 1 d . . .
H116 H 0.4822 0.2082 0.3301 0.052 Uiso 1 1 calc R . .
C117 C 0.4802(3) 0.3649(3) 0.2743(3) 0.0402(16) Uani 1 1 d . . .
C118 C 0.4696(3) 0.4074(3) 0.2562(3) 0.0497(19) Uani 1 1 d . . .
H118 H 0.4824 0.4199 0.2309 0.060 Uiso 1 1 calc R . .
C119 C 0.4381(3) 0.4275(3) 0.2811(3) 0.050(2) Uani 1 1 d . . .
H119 H 0.4239 0.4559 0.2759 0.061 Uiso 1 1 calc R . .
C120 C 0.4311(3) 0.3973(3) 0.3161(3) 0.0432(17) Uani 1 1 d . . .
H120 H 0.4119 0.4029 0.3397 0.052 Uiso 1 1 calc R . .
C121 C 0.3072(3) 0.0195(3) -0.0239(3) 0.0374(15) Uani 1 1 d . . .
C122 C 0.3199(3) -0.0203(3) -0.0421(3) 0.0430(17) Uani 1 1 d . . .
H122 H 0.3062 -0.0468 -0.0328 0.052 Uiso 1 1 calc R . .
C123 C 0.3525(3) -0.0213(3) -0.0737(3) 0.0441(17) Uani 1 1 d . . .
H123 H 0.3600 -0.0487 -0.0864 0.053 Uiso 1 1 calc R . .
C124 C 0.3742(3) 0.0164(3) -0.0873(3) 0.0364(15) Uani 1 1 d . . .
C125 C 0.3609(4) 0.0563(3) -0.0696(4) 0.058(2) Uani 1 1 d . . .
H125 H 0.3744 0.0828 -0.0790 0.070 Uiso 1 1 calc R . .
C126 C 0.3270(4) 0.0574(3) -0.0373(4) 0.064(3) Uani 1 1 d D . .
H126 H 0.3183 0.0846 -0.0252 0.077 Uiso 1 1 calc R . .
C127 C 0.4083(3) 0.0157(2) -0.1220(3) 0.0354(15) Uani 1 1 d . . .
C128 C 0.4571(3) 0.0008(2) -0.1071(3) 0.0355(14) Uani 1 1 d . . .
C129 C 0.4788(3) -0.0132(3) -0.0608(3) 0.0442(18) Uani 1 1 d . . .
H129 H 0.4624 -0.0156 -0.0347 0.053 Uiso 1 1 calc R . .
C130 C 0.5284(3) -0.0226(3) -0.0617(3) 0.0464(18) Uani 1 1 d . . .
H130 H 0.5527 -0.0321 -0.0360 0.056 Uiso 1 1 calc R . .
C131 C 0.5362(3) -0.0155(3) -0.1074(3) 0.0398(16) Uani 1 1 d . . .
H131 H 0.5671 -0.0203 -0.1176 0.048 Uiso 1 1 calc R . .
C132 C 0.3890(3) 0.0313(3) -0.1665(3) 0.0385(15) Uani 1 1 d . . .
C133 C 0.3407(3) 0.0484(3) -0.1822(3) 0.0440(17) Uani 1 1 d . . .
H133 H 0.3143 0.0494 -0.1648 0.053 Uiso 1 1 calc R . .
C134 C 0.3387(3) 0.0631(3) -0.2268(3) 0.0483(19) Uani 1 1 d . . .
H134 H 0.3109 0.0762 -0.2464 0.058 Uiso 1 1 calc R . .
C135 C 0.3863(3) 0.0551(3) -0.2383(3) 0.0462(18) Uani 1 1 d . . .
H135 H 0.3957 0.0625 -0.2672 0.055 Uiso 1 1 calc R . .
C136 C 0.2701(3) 0.0208(2) 0.0085(3) 0.0338(14) Uani 1 1 d . . .
C137 C 0.2864(3) 0.0057(2) 0.0537(2) 0.0328(14) Uani 1 1 d . . .
C138 C 0.3339(3) -0.0109(3) 0.0736(3) 0.0388(16) Uani 1 1 d . . .
H138 H 0.3614 -0.0149 0.0579 0.047 Uiso 1 1 calc R . .
C139 C 0.3335(3) -0.0204(3) 0.1198(3) 0.0415(16) Uani 1 1 d . . .
H139 H 0.3602 -0.0323 0.1418 0.050 Uiso 1 1 calc R . .
C140 C 0.2859(3) -0.0090(2) 0.1279(3) 0.0386(16) Uani 1 1 d . . .
H140 H 0.2751 -0.0118 0.1571 0.046 Uiso 1 1 calc R . .
C141 C 0.2230(3) 0.0381(2) -0.0091(3) 0.0352(14) Uani 1 1 d . . .
C142 C 0.2065(3) 0.0549(3) -0.0554(3) 0.0412(16) Uani 1 1 d . . .
H142 H 0.2251 0.0558 -0.0801 0.049 Uiso 1 1 calc R . .
C143 C 0.1583(3) 0.0695(3) -0.0567(3) 0.0430(17) Uani 1 1 d . . .
H143 H 0.1372 0.0824 -0.0828 0.052 Uiso 1 1 calc R . .
C144 C 0.1462(3) 0.0620(3) -0.0128(3) 0.0393(16) Uani 1 1 d . . .
H144 H 0.1150 0.0693 -0.0044 0.047 Uiso 1 1 calc R . .
C145 C 0.2354(3) 0.4372(3) -0.0982(3) 0.0394(15) Uani 1 1 d . . .
C146 C 0.2205(3) 0.4581(3) -0.1415(3) 0.0444(17) Uani 1 1 d . . .
H146 H 0.1897 0.4735 -0.1474 0.053 Uiso 1 1 calc R . .
C147 C 0.2496(3) 0.4569(3) -0.1755(3) 0.0482(19) Uani 1 1 d . . .
H147 H 0.2385 0.4710 -0.2047 0.058 Uiso 1 1 calc R . .
C148 C 0.2955(3) 0.4348(3) -0.1676(3) 0.0411(16) Uani 1 1 d . . .
C149 C 0.3118(3) 0.4164(4) -0.1241(3) 0.056(2) Uani 1 1 d . . .
H149 H 0.3435 0.4024 -0.1179 0.067 Uiso 1 1 calc R . .
C150 C 0.2828(3) 0.4180(3) -0.0889(3) 0.051(2) Uani 1 1 d . . .
H150 H 0.2953 0.4061 -0.0589 0.062 Uiso 1 1 calc R . .
C151 C 0.3260(3) 0.4307(3) -0.2048(3) 0.0420(17) Uani 1 1 d . . .
C152 C 0.3123(3) 0.3970(3) -0.2384(3) 0.0431(17) Uani 1 1 d . . .
C153 C 0.2723(3) 0.3664(3) -0.2396(3) 0.053(2) Uani 1 1 d . . .
H153 H 0.2490 0.3657 -0.2189 0.064 Uiso 1 1 calc R . .
C154 C 0.2739(4) 0.3386(3) -0.2758(4) 0.057(2) Uani 1 1 d . . .
H154 H 0.2520 0.3147 -0.2852 0.069 Uiso 1 1 calc R . .
C155 C 0.3143(3) 0.3521(3) -0.2969(3) 0.0497(19) Uani 1 1 d . . .
H155 H 0.3238 0.3384 -0.3233 0.060 Uiso 1 1 calc R . .
C156 C 0.3676(3) 0.4573(3) -0.2025(2) 0.0393(16) Uani 1 1 d . . .
C157 C 0.3848(3) 0.4891(3) -0.1667(3) 0.0472(19) Uani 1 1 d . . .
H157 H 0.3685 0.4973 -0.1417 0.057 Uiso 1 1 calc R . .
C158 C 0.4289(4) 0.5053(3) -0.1754(3) 0.052(2) Uani 1 1 d . . .
H158 H 0.4494 0.5265 -0.1573 0.062 Uiso 1 1 calc R . .
C159 C 0.4383(3) 0.4842(3) -0.2171(3) 0.0423(17) Uani 1 1 d . . .
H159 H 0.4664 0.4898 -0.2315 0.051 Uiso 1 1 calc R . .
C160 C 0.2019(3) 0.4349(2) -0.0629(3) 0.0362(15) Uani 1 1 d . . .
C161 C 0.2149(2) 0.4575(2) -0.0218(2) 0.0340(14) Uani 1 1 d . . .
C162 C 0.2581(2) 0.4843(3) -0.0082(3) 0.0391(16) Uani 1 1 d . . .
H162 H 0.2830 0.4905 -0.0264 0.047 Uiso 1 1 calc R . .
C163 C 0.2569(3) 0.4994(3) 0.0362(3) 0.0411(16) Uani 1 1 d . . .
H163 H 0.2808 0.5178 0.0548 0.049 Uiso 1 1 calc R . .
C164 C 0.2128(3) 0.4821(2) 0.0486(3) 0.0387(16) Uani 1 1 d . . .
H164 H 0.2025 0.4875 0.0776 0.046 Uiso 1 1 calc R . .
C165 C 0.1608(3) 0.4059(3) -0.0750(3) 0.0374(15) Uani 1 1 d . . .
C166 C 0.1483(3) 0.3800(3) -0.1158(3) 0.0417(16) Uani 1 1 d . . .
H166 H 0.1657 0.3790 -0.1413 0.050 Uiso 1 1 calc R . .
C167 C 0.1065(3) 0.3565(3) -0.1114(3) 0.0418(16) Uani 1 1 d . . .
H167 H 0.0892 0.3362 -0.1334 0.050 Uiso 1 1 calc R . .
C168 C 0.0942(3) 0.3681(2) -0.0682(3) 0.0379(15) Uani 1 1 d . . .
H168 H 0.0668 0.3562 -0.0561 0.045 Uiso 1 1 calc R . .
C169 C 0.3185(3) 0.2102(3) 0.1058(3) 0.0468(18) Uani 1 1 d . . .
C170 C 0.2844(3) 0.2119(3) 0.0636(3) 0.0465(18) Uani 1 1 d . . .
C171 C 0.2694(3) 0.2528(3) 0.0420(3) 0.051(2) Uani 1 1 d . . .
C172 C 0.2894(3) 0.2923(3) 0.0633(3) 0.050(2) Uani 1 1 d . . .
C173 C 0.3224(3) 0.2905(3) 0.1068(3) 0.050(2) Uani 1 1 d . . .
C174 C 0.3379(3) 0.2494(3) 0.1282(3) 0.0446(18) Uani 1 1 d . . .
C175 C 0.3343(4) 0.1695(3) 0.1268(4) 0.063(3) Uani 1 1 d . . .
C176 C 0.3149(5) 0.1310(4) 0.1036(5) 0.077(4) Uani 1 1 d . . .
H176 H 0.3254 0.1035 0.1173 0.092 Uiso 1 1 calc R . .
C177 C 0.2835(4) 0.1313(3) 0.0649(5) 0.069(3) Uani 1 1 d . . .
H177 H 0.2725 0.1040 0.0509 0.083 Uiso 1 1 calc R . .
C178 C 0.2644(4) 0.1712(4) 0.0417(4) 0.067(3) Uani 1 1 d . . .
C179 C 0.2309(5) 0.1727(6) 0.0014(5) 0.090(4) Uani 1 1 d . . .
H179 H 0.2175 0.1461 -0.0127 0.108 Uiso 1 1 calc R . .
C180 C 0.2162(4) 0.2110(6) -0.0191(4) 0.084(4) Uani 1 1 d . . .
H180 H 0.1923 0.2103 -0.0473 0.101 Uiso 1 1 calc R . .
C181 C 0.2343(4) 0.2535(5) -0.0011(4) 0.071(3) Uani 1 1 d . . .
C182 C 0.2216(4) 0.2943(6) -0.0218(4) 0.083(4) Uani 1 1 d . . .
H182 H 0.1985 0.2957 -0.0504 0.100 Uiso 1 1 calc R . .
C183 C 0.2416(5) 0.3324(6) -0.0016(5) 0.090(5) Uani 1 1 d . . .
H183 H 0.2326 0.3594 -0.0170 0.109 Uiso 1 1 calc R . .
C184 C 0.2753(4) 0.3327(4) 0.0412(4) 0.068(3) Uani 1 1 d . . .
C185 C 0.2950(5) 0.3709(4) 0.0634(6) 0.087(5) Uani 1 1 d . . .
H185 H 0.2859 0.3983 0.0486 0.104 Uiso 1 1 calc R . .
C186 C 0.3269(5) 0.3710(4) 0.1055(6) 0.086(4) Uani 1 1 d . . .
H186 H 0.3391 0.3979 0.1194 0.103 Uiso 1 1 calc R . .
C187 C 0.3416(4) 0.3310(3) 0.1281(4) 0.064(3) Uani 1 1 d . . .
C188 C 0.3742(4) 0.3282(5) 0.1719(5) 0.078(4) Uani 1 1 d . . .
H188 H 0.3862 0.3546 0.1872 0.093 Uiso 1 1 calc R . .
C189 C 0.3891(4) 0.2895(5) 0.1930(4) 0.075(4) Uani 1 1 d . . .
H189 H 0.4113 0.2895 0.2221 0.091 Uiso 1 1 calc R . .
C190 C 0.3712(3) 0.2478(4) 0.1712(3) 0.064(3) Uani 1 1 d . . .
C191 C 0.3873(4) 0.2076(5) 0.1914(4) 0.074(3) Uani 1 1 d . . .
H191 H 0.4112 0.2067 0.2195 0.089 Uiso 1 1 calc R . .
C192 C 0.3691(4) 0.1705(5) 0.1711(4) 0.076(4) Uani 1 1 d . . .
H192 H 0.3792 0.1435 0.1862 0.091 Uiso 1 1 calc R . .
C193 C 0.5023(3) 0.2804(3) -0.0617(3) 0.0466(18) Uani 1 1 d . . .
C194 C 0.4681(3) 0.2945(3) -0.1014(3) 0.0486(19) Uani 1 1 d . . .
C195 C 0.4407(3) 0.2635(3) -0.1313(3) 0.0491(19) Uani 1 1 d . . .
C196 C 0.4469(3) 0.2180(3) -0.1222(3) 0.0437(17) Uani 1 1 d . . .
C197 C 0.4801(3) 0.2036(3) -0.0816(3) 0.0450(17) Uani 1 1 d . . .
C198 C 0.5074(3) 0.2351(3) -0.0514(3) 0.0454(18) Uani 1 1 d . . .
C199 C 0.5403(3) 0.2204(4) -0.0105(3) 0.056(2) Uani 1 1 d . . .
C200 C 0.5680(3) 0.2527(4) 0.0184(4) 0.062(3) Uani 1 1 d . . .
H200 H 0.5901 0.2438 0.0459 0.074 Uiso 1 1 calc R . .
C201 C 0.5633(4) 0.2973(4) 0.0072(4) 0.066(3) Uani 1 1 d . . .
H201 H 0.5825 0.3180 0.0273 0.079 Uiso 1 1 calc R . .
C202 C 0.5313(3) 0.3122(3) -0.0325(4) 0.058(2) Uani 1 1 d . . .
C203 C 0.5254(4) 0.3569(4) -0.0445(5) 0.071(3) Uani 1 1 d . . .
H203 H 0.5449 0.3782 -0.0255 0.085 Uiso 1 1 calc R . .
C204 C 0.4925(4) 0.3701(3) -0.0827(4) 0.065(3) Uani 1 1 d . . .
H204 H 0.4896 0.4005 -0.0900 0.078 Uiso 1 1 calc R . .
C205 C 0.4626(4) 0.3398(3) -0.1116(4) 0.058(2) Uani 1 1 d . . .
C206 C 0.4248(4) 0.3518(4) -0.1517(4) 0.065(3) Uani 1 1 d . . .
H206 H 0.4196 0.3821 -0.1586 0.078 Uiso 1 1 calc R . .
C207 C 0.3967(4) 0.3226(4) -0.1794(4) 0.063(3) Uani 1 1 d . . .
H207 H 0.3719 0.3323 -0.2045 0.076 Uiso 1 1 calc R . .
C208 C 0.4045(4) 0.2763(4) -0.1707(3) 0.058(2) Uani 1 1 d . . .
C209 C 0.3784(4) 0.2445(4) -0.2005(3) 0.064(3) Uani 1 1 d . . .
H209 H 0.3552 0.2537 -0.2271 0.077 Uiso 1 1 calc R . .
C210 C 0.3855(4) 0.2018(4) -0.1924(4) 0.067(3) Uani 1 1 d . . .
H210 H 0.3679 0.1812 -0.2138 0.081 Uiso 1 1 calc R . .
C211 C 0.4186(3) 0.1864(4) -0.1529(3) 0.056(2) Uani 1 1 d . . .
C212 C 0.4272(4) 0.1415(3) -0.1415(4) 0.062(3) Uani 1 1 d . . .
H212 H 0.4102 0.1199 -0.1620 0.074 Uiso 1 1 calc R . .
C213 C 0.4578(4) 0.1283(3) -0.1033(4) 0.060(3) Uani 1 1 d . . .
H213 H 0.4615 0.0978 -0.0973 0.072 Uiso 1 1 calc R . .
C214 C 0.4851(3) 0.1580(3) -0.0715(4) 0.054(2) Uani 1 1 d . . .
C215 C 0.5182(4) 0.1455(3) -0.0296(4) 0.062(3) Uani 1 1 d . . .
H215 H 0.5221 0.1152 -0.0219 0.074 Uiso 1 1 calc R . .
C216 C 0.5438(4) 0.1753(4) -0.0008(4) 0.066(3) Uani 1 1 d . . .
H216 H 0.5651 0.1656 0.0268 0.079 Uiso 1 1 calc R . .
C217 C 0.2036(3) 0.2506(3) 0.3209(3) 0.0374(15) Uani 1 1 d . . .
C218 C 0.2083(3) 0.2039(2) 0.3226(3) 0.0386(15) Uani 1 1 d . . .
C219 C 0.1765(3) 0.1784(3) 0.2881(3) 0.0392(16) Uani 1 1 d . . .
C220 C 0.1433(3) 0.1994(3) 0.2520(3) 0.0389(16) Uani 1 1 d . . .
C221 C 0.1408(3) 0.2461(2) 0.2492(3) 0.0388(16) Uani 1 1 d . . .
C222 C 0.1708(3) 0.2713(3) 0.2845(3) 0.0398(16) Uani 1 1 d . . .
C223 C 0.2327(3) 0.2760(3) 0.3570(3) 0.0444(17) Uani 1 1 d . . .
C224 C 0.2664(3) 0.2547(3) 0.3925(3) 0.0479(18) Uani 1 1 d . . .
H224 H 0.2857 0.2717 0.4166 0.057 Uiso 1 1 calc R . .
C225 C 0.2720(3) 0.2103(3) 0.3929(3) 0.0486(19) Uani 1 1 d . . .
H225 H 0.2963 0.1970 0.4163 0.058 Uiso 1 1 calc R . .
C226 C 0.2416(3) 0.1833(3) 0.3586(3) 0.0433(17) Uani 1 1 d . . .
C227 C 0.2437(3) 0.1364(3) 0.3600(3) 0.051(2) Uani 1 1 d . . .
H227 H 0.2670 0.1223 0.3837 0.062 Uiso 1 1 calc R . .
C228 C 0.2133(3) 0.1118(3) 0.3283(3) 0.053(2) Uani 1 1 d . . .
H228 H 0.2150 0.0808 0.3306 0.064 Uiso 1 1 calc R . .
C229 C 0.1785(3) 0.1318(3) 0.2912(3) 0.0452(18) Uani 1 1 d . . .
C230 C 0.1463(3) 0.1072(3) 0.2567(3) 0.0486(19) Uani 1 1 d . . .
H230 H 0.1472 0.0760 0.2579 0.058 Uiso 1 1 calc R . .
C231 C 0.1143(3) 0.1275(3) 0.2222(3) 0.0488(19) Uani 1 1 d . . .
H231 H 0.0928 0.1102 0.2001 0.059 Uiso 1 1 calc R . .
C232 C 0.1121(3) 0.1739(3) 0.2181(3) 0.0417(17) Uani 1 1 d . . .
C233 C 0.0802(3) 0.1954(3) 0.1824(3) 0.0486(19) Uani 1 1 d . . .
H233 H 0.0596 0.1784 0.1592 0.058 Uiso 1 1 calc R . .
C234 C 0.0775(3) 0.2396(4) 0.1795(3) 0.052(2) Uani 1 1 d . . .
H234 H 0.0549 0.2529 0.1548 0.063 Uiso 1 1 calc R . .
C235 C 0.1081(3) 0.2664(3) 0.2131(3) 0.050(2) Uani 1 1 d . . .
C236 C 0.1056(3) 0.3137(3) 0.2111(3) 0.0485(19) Uani 1 1 d . . .
H236 H 0.0842 0.3280 0.1862 0.058 Uiso 1 1 calc R . .
C237 C 0.1343(3) 0.3378(3) 0.2453(3) 0.0462(18) Uani 1 1 d . . .
H237 H 0.1321 0.3688 0.2437 0.055 Uiso 1 1 calc R . .
C238 C 0.1672(3) 0.3186(3) 0.2830(3) 0.0428(17) Uani 1 1 d . . .
C239 C 0.1952(3) 0.3427(3) 0.3203(3) 0.0480(19) Uani 1 1 d . . .
H239 H 0.1922 0.3738 0.3204 0.058 Uiso 1 1 calc R . .
C240 C 0.2263(4) 0.3226(3) 0.3564(3) 0.051(2) Uani 1 1 d . . .
H240 H 0.2439 0.3398 0.3813 0.061 Uiso 1 1 calc R . .
C241 C 0.2115(3) 0.5068(3) 0.2132(3) 0.0477(19) Uani 1 1 d . . .
C242 C 0.3850(4) 0.1199(3) 0.3655(4) 0.056(2) Uani 1 1 d . . .
C243 C 0.6810(4) 0.1407(3) 0.0170(4) 0.053(2) Uani 1 1 d . . .
C244 C 0.9522(3) 0.3122(3) 0.1296(3) 0.055(2) Uani 1 1 d . . .
C245 C 0.0229(4) 0.2004(3) 0.0573(3) 0.052(2) Uani 1 1 d . . .
C246 C 0.4226(6) 0.5024(5) 0.0852(6) 0.091(4) Uani 1 1 d . . .
O1E O 0.4524(6) 0.3052(5) 0.0705(5) 0.171(6) Uani 1 1 d DU . .
C1E C 0.4468(6) 0.2563(5) 0.0656(6) 0.163(9) Uani 1 1 d DU . .
H1E1 H 0.4569 0.2464 0.0362 0.195 Uiso 1 1 calc R . .
H1E2 H 0.4115 0.2478 0.0648 0.195 Uiso 1 1 calc R . .
C2E C 0.4811(9) 0.2351(6) 0.1087(8) 0.201(12) Uani 1 1 d DU . .
H2E1 H 0.4783 0.2031 0.1065 0.302 Uiso 1 1 calc R . .
H2E2 H 0.4706 0.2451 0.1375 0.302 Uiso 1 1 calc R . .
H2E3 H 0.5158 0.2438 0.1091 0.302 Uiso 1 1 calc R . .
C3E C 0.4218(6) 0.3284(6) 0.0294(6) 0.158(9) Uani 1 1 d DU . .
H3E1 H 0.3858 0.3221 0.0281 0.190 Uiso 1 1 calc R . .
H3E2 H 0.4313 0.3180 -0.0001 0.190 Uiso 1 1 calc R . .
C4E C 0.4317(8) 0.3784(5) 0.0355(8) 0.175(10) Uani 1 1 d DU . .
H4E1 H 0.4124 0.3941 0.0089 0.262 Uiso 1 1 calc R . .
H4E2 H 0.4674 0.3842 0.0370 0.262 Uiso 1 1 calc R . .
H4E3 H 0.4216 0.3884 0.0645 0.262 Uiso 1 1 calc R . .
O2E O 0.3896(10) 0.1709(7) 0.0034(8) 0.297(9) Uiso 1 1 d D . .
C5E C 0.3555(11) 0.1627(9) -0.0426(9) 0.297(9) Uiso 1 1 d D . .
H5E1 H 0.3285 0.1423 -0.0377 0.356 Uiso 1 1 calc R . .
H5E2 H 0.3746 0.1488 -0.0646 0.356 Uiso 1 1 calc R . .
C6E C 0.3325(12) 0.2053(11) -0.0638(10) 0.297(9) Uiso 1 1 d D . .
H6E1 H 0.3076 0.1988 -0.0917 0.445 Uiso 1 1 calc R . .
H6E2 H 0.3587 0.2240 -0.0724 0.445 Uiso 1 1 calc R . .
H6E3 H 0.3163 0.2207 -0.0408 0.445 Uiso 1 1 calc R . .
C7E C 0.4120(9) 0.1280(6) 0.0224(9) 0.297(9) Uiso 1 1 d D . .
H7E1 H 0.4316 0.1153 0.0000 0.356 Uiso 1 1 calc R . .
H7E2 H 0.3848 0.1072 0.0253 0.356 Uiso 1 1 calc R . .
C8E C 0.4456(12) 0.1329(7) 0.0696(9) 0.297(9) Uiso 1 1 d D . .
H8E1 H 0.4543 0.1038 0.0829 0.445 Uiso 1 1 calc R . .
H8E2 H 0.4281 0.1496 0.0905 0.445 Uiso 1 1 calc R . .
H8E3 H 0.4762 0.1485 0.0658 0.445 Uiso 1 1 calc R . .
O1W O 0.4417(2) 0.5247(2) 0.2332(3) 0.0637(18) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N17 2.068(7) . ?
Ir1 N18 2.069(6) . ?
Ir1 N4 2.147(6) . ?
Ir1 C38 2.149(7) . ?
Ir1 C39 2.161(8) . ?
Ir1 C40 2.192(7) . ?
Ir1 C41 2.193(7) . ?
Ir1 C37 2.199(8) . ?
Ir2 N20 2.073(6) . ?
Ir2 N19 2.082(6) . ?
Ir2 C55 2.142(7) . ?
Ir2 N10 2.163(6) . ?
Ir2 C53 2.169(8) . ?
Ir2 C52 2.172(7) . ?
Ir2 C56 2.188(7) . ?
Ir2 C54 2.193(7) . ?
Ir3 N22 2.073(6) . ?
Ir3 N21 2.084(6) . ?
Ir3 N5 2.124(6) . ?
Ir3 C77 2.152(8) . ?
Ir3 C79 2.164(8) . ?
Ir3 C80 2.175(8) . ?
Ir3 C78 2.183(8) . ?
Ir3 C81 2.182(8) . ?
Ir4 N24 2.075(6) . ?
Ir4 N23 2.090(6) . ?
Ir4 C88 2.124(7) . ?
Ir4 N12 2.120(6) . ?
Ir4 C87 2.157(7) . ?
Ir4 C89 2.178(7) . ?
Ir4 C91 2.182(7) . ?
Ir4 C90 2.196(7) . ?
Ir5 N13 2.069(6) . ?
Ir5 N14 2.098(6) . ?
Ir5 N6 2.149(7) . ?
Ir5 C59 2.183(7) . ?
Ir5 C58 2.179(8) . ?
Ir5 C60 2.187(8) . ?
Ir5 C61 2.197(8) . ?
Ir5 C57 2.191(8) . ?
Ir6 N15 2.084(6) . ?
Ir6 N16 2.103(5) . ?
Ir6 N11 2.115(6) . ?
Ir6 C71 2.148(7) . ?
Ir6 C70 2.160(7) . ?
Ir6 C67 2.170(6) . ?
Ir6 C68 2.183(7) . ?
Ir6 C69 2.184(7) . ?
S1 O7 1.441(6) . ?
S1 O9 1.438(7) . ?
S1 O8 1.450(6) . ?
S1 C242 1.862(11) . ?
S2 O2 1.431(6) . ?
S2 O1 1.437(6) . ?
S2 O3 1.436(6) . ?
S2 C241 1.848(9) . ?
S3 O5 1.430(6) . ?
S3 O6 1.436(6) . ?
S3 O4 1.441(6) . ?
S3 C245 1.823(10) . ?
S4 O11 1.431(7) . ?
S4 O12 1.442(6) . ?
S4 O10 1.447(6) . ?
S4 C243 1.808(10) . ?
S5 O13 1.435(7) . ?
S5 O15 1.438(7) . ?
S5 O14 1.442(7) . ?
S5 C244 1.832(11) . ?
S6 O18 1.416(8) . ?
S6 O17 1.433(8) . ?
S6 O16 1.439(8) . ?
S6 C246 1.831(16) . ?
F1 C241 1.326(10) . ?
F2 C241 1.321(10) . ?
F3 C241 1.330(11) . ?
F4 C245 1.316(11) . ?
F5 C245 1.341(10) . ?
F6 C245 1.345(11) . ?
F7 C242 1.345(10) . ?
F8 C242 1.274(11) . ?
F9 C242 1.362(12) . ?
F10 C244 1.320(11) . ?
F11 C244 1.357(11) . ?
F12 C244 1.312(11) . ?
F13 C243 1.349(11) . ?
F14 C243 1.332(10) . ?
F15 C243 1.326(11) . ?
F16 C246 1.332(18) . ?
F17 C246 1.335(16) . ?
F18 C246 1.299(18) . ?
N1 C1 1.334(10) . ?
N1 C3 1.366(9) . ?
N2 C1 1.330(10) . ?
N2 C2 1.351(10) . ?
N3 C3 1.330(10) . ?
N3 C2 1.329(10) . ?
N4 C7 1.343(10) . ?
N4 C6 1.358(9) . ?
N5 C11 1.355(9) . ?
N5 C12 1.365(10) . ?
N6 C17 1.334(9) . ?
N6 C16 1.346(10) . ?
N7 C19 1.343(9) . ?
N7 C20 1.346(9) . ?
N8 C21 1.333(9) . ?
N8 C20 1.336(9) . ?
N9 C21 1.343(9) . ?
N9 C19 1.339(10) . ?
N10 C24 1.328(10) . ?
N10 C25 1.353(10) . ?
N11 C30 1.343(9) . ?
N11 C29 1.354(9) . ?
N12 C34 1.345(9) . ?
N12 C35 1.360(9) . ?
N13 C131 1.353(10) . ?
N13 C128 1.404(9) . ?
N14 C135 1.330(10) . ?
N14 C132 1.396(9) . ?
N15 C144 1.344(9) . ?
N15 C141 1.394(9) . ?
N16 C140 1.338(9) . ?
N16 C137 1.394(9) . ?
N17 C111 1.343(10) . ?
N17 C108 1.407(11) . ?
N18 C107 1.338(10) . ?
N18 C104 1.406(10) . ?
N19 C120 1.338(10) . ?
N19 C117 1.392(10) . ?
N20 C116 1.353(10) . ?
N20 C113 1.399(10) . ?
N21 C159 1.334(10) . ?
N21 C156 1.403(9) . ?
N22 C155 1.336(11) . ?
N22 C152 1.388(10) . ?
N23 C164 1.324(10) . ?
N23 C161 1.405(9) . ?
N24 C168 1.347(9) . ?
N24 C165 1.393(9) . ?
C1 C4 1.506(10) . ?
C2 C9 1.483(12) . ?
C3 C14 1.492(10) . ?
C4 C8 1.363(11) . ?
C4 C5 1.375(11) . ?
C5 C6 1.396(10) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.394(10) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.387(11) . ?
C9 C13 1.405(10) . ?
C10 C11 1.384(11) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.362(12) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C18 1.380(11) . ?
C14 C15 1.383(10) . ?
C15 C16 1.374(11) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.392(11) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C22 1.472(9) . ?
C20 C27 1.476(9) . ?
C21 C32 1.469(10) . ?
C22 C26 1.370(11) . ?
C22 C23 1.405(10) . ?
C23 C24 1.365(10) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.396(10) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C31 1.389(9) . ?
C27 C28 1.402(10) . ?
C28 C29 1.384(10) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.356(10) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C36 1.382(10) . ?
C32 C33 1.408(10) . ?
C33 C34 1.368(10) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.359(10) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.431(13) . ?
C37 C41 1.423(11) . ?
C37 C42 1.498(12) . ?
C38 C39 1.425(13) . ?
C38 C43 1.504(12) . ?
C39 C40 1.434(11) . ?
C39 C44 1.516(12) . ?
C40 C41 1.470(11) . ?
C40 C45 1.498(11) . ?
C41 C46 1.493(11) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C52 1.489(11) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C53 1.513(11) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C54 1.492(11) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C55 1.486(11) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C56 1.496(11) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C56 1.435(11) . ?
C52 C53 1.446(10) . ?
C53 C54 1.420(11) . ?
C54 C55 1.453(11) . ?
C55 C56 1.436(10) . ?
C57 C61 1.426(12) . ?
C57 C58 1.460(13) . ?
C57 C62 1.473(13) . ?
C58 C59 1.406(13) . ?
C58 C63 1.495(13) . ?
C59 C60 1.446(12) . ?
C59 C64 1.509(12) . ?
C60 C61 1.441(12) . ?
C60 C65 1.485(12) . ?
C61 C66 1.516(12) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.440(9) . ?
C67 C71 1.445(10) . ?
C67 C72 1.487(9) . ?
C68 C69 1.424(11) . ?
C68 C73 1.483(11) . ?
C69 C70 1.447(11) . ?
C69 C74 1.506(10) . ?
C70 C71 1.447(10) . ?
C70 C75 1.486(11) . ?
C71 C76 1.518(10) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.419(12) . ?
C77 C81 1.453(11) . ?
C77 C83 1.501(12) . ?
C78 C79 1.445(12) . ?
C78 C84 1.492(12) . ?
C79 C80 1.455(12) . ?
C79 C85 1.507(11) . ?
C80 C81 1.434(12) . ?
C80 C86 1.472(12) . ?
C81 C82 1.495(13) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.432(11) . ?
C87 C91 1.455(11) . ?
C87 C92 1.504(10) . ?
C88 C89 1.448(10) . ?
C88 C93 1.495(11) . ?
C89 C90 1.430(11) . ?
C89 C94 1.494(11) . ?
C90 C91 1.440(10) . ?
C90 C95 1.498(11) . ?
C91 C96 1.495(11) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C102 1.363(15) . ?
C97 C98 1.394(14) . ?
C97 C112 1.487(11) . ?
C98 C99 1.354(16) . ?
C98 H98 0.9500 . ?
C99 C100 1.359(15) . ?
C99 H99 0.9500 . ?
C100 C101 1.360(15) . ?
C100 C103 1.498(12) . ?
C101 C102 1.399(14) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C103 C108 1.382(12) . ?
C103 C104 1.396(12) . ?
C104 C105 1.412(12) . ?
C105 C106 1.379(13) . ?
C105 H105 0.9500 . ?
C106 C107 1.412(11) . ?
C106 H106 0.9500 . ?
C107 H107 0.9500 . ?
C108 C109 1.425(12) . ?
C109 C110 1.387(13) . ?
C109 H109 0.9500 . ?
C110 C111 1.393(12) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C112 C117 1.375(12) . ?
C112 C113 1.402(11) . ?
C113 C114 1.438(12) . ?
C114 C115 1.391(13) . ?
C114 H114 0.9500 . ?
C115 C116 1.398(12) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C117 C118 1.406(11) . ?
C118 C119 1.361(13) . ?
C118 H118 0.9500 . ?
C119 C120 1.412(12) . ?
C119 H119 0.9500 . ?
C120 H120 0.9500 . ?
C121 C126 1.360(12) . ?
C121 C122 1.392(11) . ?
C121 C136 1.499(10) . ?
C122 C123 1.384(11) . ?
C122 H122 0.9500 . ?
C123 C124 1.383(11) . ?
C123 H123 0.9500 . ?
C124 C125 1.394(11) . ?
C124 C127 1.486(10) . ?
C125 C126 1.427(12) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C127 C132 1.388(11) . ?
C127 C128 1.396(10) . ?
C128 C129 1.435(10) . ?
C129 C130 1.382(12) . ?
C129 H129 0.9500 . ?
C130 C131 1.399(11) . ?
C130 H130 0.9500 . ?
C131 H131 0.9500 . ?
C132 C133 1.411(10) . ?
C133 C134 1.367(12) . ?
C133 H133 0.9500 . ?
C134 C135 1.412(12) . ?
C134 H134 0.9500 . ?
C135 H135 0.9500 . ?
C136 C141 1.395(10) . ?
C136 C137 1.386(10) . ?
C137 C138 1.414(10) . ?
C138 C139 1.375(11) . ?
C138 H138 0.9500 . ?
C139 C140 1.401(10) . ?
C139 H139 0.9500 . ?
C140 H140 0.9500 . ?
C141 C142 1.434(10) . ?
C142 C143 1.378(11) . ?
C142 H142 0.9500 . ?
C143 C144 1.395(11) . ?
C143 H143 0.9500 . ?
C144 H144 0.9500 . ?
C145 C150 1.399(11) . ?
C145 C146 1.404(11) . ?
C145 C160 1.491(10) . ?
C146 C147 1.371(11) . ?
C146 H146 0.9500 . ?
C147 C148 1.400(12) . ?
C147 H147 0.9500 . ?
C148 C149 1.383(12) . ?
C148 C151 1.481(11) . ?
C149 C150 1.398(12) . ?
C149 H149 0.9500 . ?
C150 H150 0.9500 . ?
C151 C156 1.382(11) . ?
C151 C152 1.422(11) . ?
C152 C153 1.427(12) . ?
C153 C154 1.359(13) . ?
C153 H153 0.9500 . ?
C154 C155 1.410(12) . ?
C154 H154 0.9500 . ?
C155 H155 0.9500 . ?
C156 C157 1.439(11) . ?
C157 C158 1.361(12) . ?
C157 H157 0.9500 . ?
C158 C159 1.437(12) . ?
C158 H158 0.9500 . ?
C159 H159 0.9500 . ?
C160 C161 1.372(11) . ?
C160 C165 1.417(10) . ?
C161 C162 1.425(10) . ?
C162 C163 1.377(12) . ?
C162 H162 0.9500 . ?
C163 C164 1.413(11) . ?
C163 H163 0.9500 . ?
C164 H164 0.9500 . ?
C165 C166 1.417(10) . ?
C166 C167 1.368(12) . ?
C166 H166 0.9500 . ?
C167 C168 1.403(10) . ?
C167 H167 0.9500 . ?
C168 H168 0.9500 . ?
C169 C170 1.402(12) . ?
C169 C175 1.416(13) . ?
C169 C174 1.417(13) . ?
C170 C171 1.422(13) . ?
C170 C178 1.455(13) . ?
C171 C172 1.417(14) . ?
C171 C181 1.435(13) . ?
C172 C184 1.410(12) . ?
C172 C173 1.416(14) . ?
C173 C174 1.429(13) . ?
C173 C187 1.436(13) . ?
C174 C190 1.408(12) . ?
C175 C176 1.409(17) . ?
C175 C192 1.455(18) . ?
C176 C177 1.287(18) . ?
C176 H176 0.9500 . ?
C177 C178 1.442(18) . ?
C177 H177 0.9500 . ?
C178 C179 1.352(19) . ?
C179 C180 1.34(2) . ?
C179 H179 0.9500 . ?
C180 C181 1.451(19) . ?
C180 H180 0.9500 . ?
C181 C182 1.399(19) . ?
C182 C183 1.37(2) . ?
C182 H182 0.9500 . ?
C183 C184 1.41(2) . ?
C183 H183 0.9500 . ?
C184 C185 1.391(19) . ?
C185 C186 1.37(2) . ?
C185 H185 0.9500 . ?
C186 C187 1.410(18) . ?
C186 H186 0.9500 . ?
C187 C188 1.419(18) . ?
C188 C189 1.356(19) . ?
C188 H188 0.9500 . ?
C189 C190 1.466(18) . ?
C189 H189 0.9500 . ?
C190 C191 1.394(17) . ?
C191 C192 1.328(19) . ?
C191 H191 0.9500 . ?
C192 H192 0.9500 . ?
C193 C198 1.415(12) . ?
C193 C194 1.413(13) . ?
C193 C202 1.431(13) . ?
C194 C195 1.404(13) . ?
C194 C205 1.416(13) . ?
C195 C196 1.418(12) . ?
C195 C208 1.424(13) . ?
C196 C197 1.421(12) . ?
C196 C211 1.437(12) . ?
C197 C198 1.418(12) . ?
C197 C214 1.426(12) . ?
C198 C199 1.426(13) . ?
C199 C216 1.402(15) . ?
C199 C200 1.421(15) . ?
C200 C201 1.399(17) . ?
C200 H200 0.9500 . ?
C201 C202 1.391(16) . ?
C201 H201 0.9500 . ?
C202 C203 1.409(16) . ?
C203 C204 1.358(17) . ?
C203 H203 0.9500 . ?
C204 C205 1.406(16) . ?
C204 H204 0.9500 . ?
C205 C206 1.456(16) . ?
C206 C207 1.344(17) . ?
C206 H206 0.9500 . ?
C207 C208 1.443(15) . ?
C207 H207 0.9500 . ?
C208 C209 1.406(15) . ?
C209 C210 1.331(17) . ?
C209 H209 0.9500 . ?
C210 C211 1.408(15) . ?
C210 H210 0.9500 . ?
C211 C212 1.420(15) . ?
C212 C213 1.325(16) . ?
C212 H212 0.9500 . ?
C213 C214 1.407(15) . ?
C213 H213 0.9500 . ?
C214 C215 1.430(15) . ?
C215 C216 1.344(16) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C217 C222 1.406(11) . ?
C217 C223 1.425(11) . ?
C217 C218 1.430(10) . ?
C218 C226 1.403(11) . ?
C218 C219 1.431(11) . ?
C219 C220 1.409(12) . ?
C219 C229 1.427(11) . ?
C220 C232 1.413(11) . ?
C220 C221 1.429(10) . ?
C221 C235 1.395(12) . ?
C221 C222 1.418(11) . ?
C222 C238 1.444(11) . ?
C223 C224 1.411(12) . ?
C223 C240 1.433(12) . ?
C224 C225 1.363(12) . ?
C224 H224 0.9500 . ?
C225 C226 1.435(12) . ?
C225 H225 0.9500 . ?
C226 C227 1.431(12) . ?
C227 C228 1.351(13) . ?
C227 H227 0.9500 . ?
C228 C229 1.437(13) . ?
C228 H228 0.9500 . ?
C229 C230 1.422(12) . ?
C230 C231 1.355(13) . ?
C230 H230 0.9500 . ?
C231 C232 1.421(12) . ?
C231 H231 0.9500 . ?
C232 C233 1.392(12) . ?
C233 C234 1.351(14) . ?
C233 H233 0.9500 . ?
C234 C235 1.423(12) . ?
C234 H234 0.9500 . ?
C235 C236 1.445(13) . ?
C236 C237 1.362(13) . ?
C236 H236 0.9500 . ?
C237 C238 1.413(12) . ?
C237 H237 0.9500 . ?
C238 C239 1.415(12) . ?
C239 C240 1.370(13) . ?
C239 H239 0.9500 . ?
C240 H240 0.9500 . ?
O1E C1E 1.501(9) . ?
O1E C3E 1.505(9) . ?
C1E C2E 1.563(9) . ?
C1E H1E1 0.9900 . ?
C1E H1E2 0.9900 . ?
C2E H2E1 0.9800 . ?
C2E H2E2 0.9800 . ?
C2E H2E3 0.9800 . ?
C3E C4E 1.554(9) . ?
C3E H3E1 0.9900 . ?
C3E H3E2 0.9900 . ?
C4E H4E1 0.9800 . ?
C4E H4E2 0.9800 . ?
C4E H4E3 0.9800 . ?
O2E C7E 1.505(9) . ?
O2E C5E 1.507(9) . ?
C5E C6E 1.523(10) . ?
C5E H5E1 0.9900 . ?
C5E H5E2 0.9900 . ?
C6E H6E1 0.9800 . ?
C6E H6E2 0.9800 . ?
C6E H6E3 0.9800 . ?
C7E C8E 1.513(9) . ?
C7E H7E1 0.9900 . ?
C7E H7E2 0.9900 . ?
C8E H8E1 0.9800 . ?
C8E H8E2 0.9800 . ?
C8E H8E3 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
N17 Ir1 N18 86.2(3) . . ?
N17 Ir1 N4 88.0(2) . . ?
N18 Ir1 N4 88.5(2) . . ?
N17 Ir1 C38 100.8(3) . . ?
N18 Ir1 C38 105.6(3) . . ?
N4 Ir1 C38 163.6(3) . . ?
N17 Ir1 C39 137.2(3) . . ?
N18 Ir1 C39 92.8(3) . . ?
N4 Ir1 C39 134.7(3) . . ?
C38 Ir1 C39 38.6(3) . . ?
N17 Ir1 C40 156.5(3) . . ?
N18 Ir1 C40 115.2(3) . . ?
N4 Ir1 C40 101.6(3) . . ?
C38 Ir1 C40 65.2(3) . . ?
C39 Ir1 C40 38.5(3) . . ?
N17 Ir1 C41 118.6(3) . . ?
N18 Ir1 C41 154.2(3) . . ?
N4 Ir1 C41 98.9(3) . . ?
C38 Ir1 C41 64.8(3) . . ?
C39 Ir1 C41 64.5(3) . . ?
C40 Ir1 C41 39.2(3) . . ?
N17 Ir1 C37 93.0(3) . . ?
N18 Ir1 C37 143.2(3) . . ?
N4 Ir1 C37 128.3(3) . . ?
C38 Ir1 C37 38.4(3) . . ?
C39 Ir1 C37 63.6(3) . . ?
C40 Ir1 C37 64.2(3) . . ?
C41 Ir1 C37 37.8(3) . . ?
N20 Ir2 N19 85.8(3) . . ?
N20 Ir2 C55 104.0(3) . . ?
N19 Ir2 C55 104.7(3) . . ?
N20 Ir2 N10 86.9(3) . . ?
N19 Ir2 N10 87.0(2) . . ?
C55 Ir2 N10 164.4(3) . . ?
N20 Ir2 C53 156.2(3) . . ?
N19 Ir2 C53 117.0(3) . . ?
C55 Ir2 C53 65.5(3) . . ?
N10 Ir2 C53 100.1(3) . . ?
N20 Ir2 C52 117.8(3) . . ?
N19 Ir2 C52 155.7(3) . . ?
C55 Ir2 C52 66.0(3) . . ?
N10 Ir2 C52 99.2(3) . . ?
C53 Ir2 C52 38.9(3) . . ?
N20 Ir2 C56 94.2(3) . . ?
N19 Ir2 C56 142.2(3) . . ?
C55 Ir2 C56 38.7(3) . . ?
N10 Ir2 C56 130.8(3) . . ?
C53 Ir2 C56 64.0(3) . . ?
C52 Ir2 C56 38.4(3) . . ?
N20 Ir2 C54 141.7(3) . . ?
N19 Ir2 C54 93.8(3) . . ?
C55 Ir2 C54 39.2(3) . . ?
N10 Ir2 C54 131.4(3) . . ?
C53 Ir2 C54 38.0(3) . . ?
C52 Ir2 C54 64.5(3) . . ?
C56 Ir2 C54 63.6(3) . . ?
N22 Ir3 N21 87.0(3) . . ?
N22 Ir3 N5 87.8(2) . . ?
N21 Ir3 N5 88.2(2) . . ?
N22 Ir3 C77 114.6(3) . . ?
N21 Ir3 C77 97.1(3) . . ?
N5 Ir3 C77 157.1(3) . . ?
N22 Ir3 C79 104.9(3) . . ?
N21 Ir3 C79 161.6(3) . . ?
N5 Ir3 C79 105.9(3) . . ?
C77 Ir3 C79 65.4(3) . . ?
N22 Ir3 C80 143.0(3) . . ?
N21 Ir3 C80 129.9(3) . . ?
N5 Ir3 C80 94.4(3) . . ?
C77 Ir3 C80 65.2(3) . . ?
C79 Ir3 C80 39.2(3) . . ?
N22 Ir3 C78 92.3(3) . . ?
N21 Ir3 C78 128.6(3) . . ?
N5 Ir3 C78 143.2(3) . . ?
C77 Ir3 C78 38.2(3) . . ?
C79 Ir3 C78 38.8(3) . . ?
C80 Ir3 C78 64.6(3) . . ?
N22 Ir3 C81 153.6(3) . . ?
N21 Ir3 C81 98.0(3) . . ?
N5 Ir3 C81 118.2(3) . . ?
C77 Ir3 C81 39.1(3) . . ?
C79 Ir3 C81 65.2(3) . . ?
C80 Ir3 C81 38.4(3) . . ?
C78 Ir3 C81 64.3(3) . . ?
N24 Ir4 N23 86.5(2) . . ?
N24 Ir4 C88 119.7(3) . . ?
N23 Ir4 C88 97.7(3) . . ?
N24 Ir4 N12 91.3(2) . . ?
N23 Ir4 N12 87.6(2) . . ?
C88 Ir4 N12 148.7(3) . . ?
N24 Ir4 C87 93.7(3) . . ?
N23 Ir4 C87 127.7(3) . . ?
C88 Ir4 C87 39.1(3) . . ?
N12 Ir4 C87 144.5(3) . . ?
N24 Ir4 C89 158.1(3) . . ?
N23 Ir4 C89 101.2(3) . . ?
C88 Ir4 C89 39.3(3) . . ?
N12 Ir4 C89 109.4(2) . . ?
C87 Ir4 C89 65.4(3) . . ?
N24 Ir4 C91 102.9(3) . . ?
N23 Ir4 C91 163.4(3) . . ?
C88 Ir4 C91 65.8(3) . . ?
N12 Ir4 C91 105.6(3) . . ?
C87 Ir4 C91 39.2(3) . . ?
C89 Ir4 C91 65.3(3) . . ?
N24 Ir4 C90 139.2(3) . . ?
N23 Ir4 C90 134.3(3) . . ?
C88 Ir4 C90 64.6(3) . . ?
N12 Ir4 C90 89.7(3) . . ?
C87 Ir4 C90 64.3(3) . . ?
C89 Ir4 C90 38.2(3) . . ?
C91 Ir4 C90 38.4(3) . . ?
N13 Ir5 N14 86.4(2) . . ?
N13 Ir5 N6 88.5(2) . . ?
N14 Ir5 N6 85.5(2) . . ?
N13 Ir5 C59 94.1(3) . . ?
N14 Ir5 C59 126.5(3) . . ?
N6 Ir5 C59 148.0(3) . . ?
N13 Ir5 C58 117.3(3) . . ?
N14 Ir5 C58 96.4(3) . . ?
N6 Ir5 C58 154.2(3) . . ?
C59 Ir5 C58 37.6(3) . . ?
N13 Ir5 C60 104.8(3) . . ?
N14 Ir5 C60 160.8(3) . . ?
N6 Ir5 C60 110.0(3) . . ?
C59 Ir5 C60 38.6(3) . . ?
C58 Ir5 C60 64.6(3) . . ?
N13 Ir5 C61 141.6(3) . . ?
N14 Ir5 C61 131.9(3) . . ?
N6 Ir5 C61 95.5(3) . . ?
C59 Ir5 C61 63.5(3) . . ?
C58 Ir5 C61 64.2(3) . . ?
C60 Ir5 C61 38.4(3) . . ?
N13 Ir5 C57 155.9(3) . . ?
N14 Ir5 C57 99.0(3) . . ?
N6 Ir5 C57 115.2(3) . . ?
C59 Ir5 C57 63.8(3) . . ?
C58 Ir5 C57 39.0(3) . . ?
C60 Ir5 C57 64.5(3) . . ?
C61 Ir5 C57 37.9(3) . . ?
N15 Ir6 N16 86.2(2) . . ?
N15 Ir6 N11 88.9(2) . . ?
N16 Ir6 N11 88.3(2) . . ?
N15 Ir6 C71 94.3(3) . . ?
N16 Ir6 C71 119.9(2) . . ?
N11 Ir6 C71 151.7(2) . . ?
N15 Ir6 C70 122.8(3) . . ?
N16 Ir6 C70 92.8(3) . . ?
N11 Ir6 C70 148.4(3) . . ?
C71 Ir6 C70 39.2(3) . . ?
N15 Ir6 C67 100.8(2) . . ?
N16 Ir6 C67 157.7(2) . . ?
N11 Ir6 C67 112.8(2) . . ?
C71 Ir6 C67 39.1(3) . . ?
C70 Ir6 C67 65.6(3) . . ?
N15 Ir6 C68 136.0(2) . . ?
N16 Ir6 C68 137.8(3) . . ?
N11 Ir6 C68 93.8(2) . . ?
C71 Ir6 C68 64.9(3) . . ?
C70 Ir6 C68 64.8(3) . . ?
C67 Ir6 C68 38.6(2) . . ?
N15 Ir6 C69 159.2(3) . . ?
N16 Ir6 C69 102.3(3) . . ?
N11 Ir6 C69 110.1(3) . . ?
C71 Ir6 C69 65.0(3) . . ?
C70 Ir6 C69 38.9(3) . . ?
C67 Ir6 C69 64.6(3) . . ?
C68 Ir6 C69 38.1(3) . . ?
O7 S1 O9 116.0(4) . . ?
O7 S1 O8 116.0(4) . . ?
O9 S1 O8 114.2(4) . . ?
O7 S1 C242 103.0(4) . . ?
O9 S1 C242 103.8(5) . . ?
O8 S1 C242 100.8(4) . . ?
O2 S2 O1 116.0(4) . . ?
O2 S2 O3 115.4(4) . . ?
O1 S2 O3 114.8(4) . . ?
O2 S2 C241 103.4(4) . . ?
O1 S2 C241 102.1(4) . . ?
O3 S2 C241 102.3(4) . . ?
O5 S3 O6 115.5(4) . . ?
O5 S3 O4 114.7(4) . . ?
O6 S3 O4 114.6(3) . . ?
O5 S3 C245 103.5(4) . . ?
O6 S3 C245 102.7(4) . . ?
O4 S3 C245 103.6(4) . . ?
O11 S4 O12 116.4(4) . . ?
O11 S4 O10 113.4(4) . . ?
O12 S4 O10 115.6(4) . . ?
O11 S4 C243 102.9(4) . . ?
O12 S4 C243 102.7(4) . . ?
O10 S4 C243 103.1(4) . . ?
O13 S5 O15 115.7(5) . . ?
O13 S5 O14 115.4(4) . . ?
O15 S5 O14 114.8(5) . . ?
O13 S5 C244 101.7(5) . . ?
O15 S5 C244 104.0(5) . . ?
O14 S5 C244 102.5(5) . . ?
O18 S6 O17 114.1(5) . . ?
O18 S6 O16 116.0(5) . . ?
O17 S6 O16 114.6(5) . . ?
O18 S6 C246 102.5(7) . . ?
O17 S6 C246 104.0(6) . . ?
O16 S6 C246 103.4(6) . . ?
C1 N1 C3 113.8(6) . . ?
C1 N2 C2 115.1(7) . . ?
C3 N3 C2 116.2(6) . . ?
C7 N4 C6 117.0(7) . . ?
C7 N4 Ir1 123.2(5) . . ?
C6 N4 Ir1 119.6(5) . . ?
C11 N5 C12 116.0(7) . . ?
C11 N5 Ir3 122.2(5) . . ?
C12 N5 Ir3 121.8(5) . . ?
C17 N6 C16 117.6(7) . . ?
C17 N6 Ir5 125.3(6) . . ?
C16 N6 Ir5 117.1(5) . . ?
C19 N7 C20 113.9(6) . . ?
C21 N8 C20 115.5(6) . . ?
C21 N9 C19 114.4(6) . . ?
C24 N10 C25 117.5(6) . . ?
C24 N10 Ir2 123.1(5) . . ?
C25 N10 Ir2 119.0(5) . . ?
C30 N11 C29 117.5(6) . . ?
C30 N11 Ir6 120.3(4) . . ?
C29 N11 Ir6 122.2(5) . . ?
C34 N12 C35 118.1(6) . . ?
C34 N12 Ir4 121.8(5) . . ?
C35 N12 Ir4 119.0(5) . . ?
C131 N13 C128 106.6(6) . . ?
C131 N13 Ir5 124.8(5) . . ?
C128 N13 Ir5 128.1(5) . . ?
C135 N14 C132 107.5(6) . . ?
C135 N14 Ir5 124.7(5) . . ?
C132 N14 Ir5 127.1(5) . . ?
C144 N15 C141 106.7(6) . . ?
C144 N15 Ir6 125.2(5) . . ?
C141 N15 Ir6 126.6(5) . . ?
C140 N16 C137 107.7(6) . . ?
C140 N16 Ir6 123.8(5) . . ?
C137 N16 Ir6 126.8(4) . . ?
C111 N17 C108 106.0(7) . . ?
C111 N17 Ir1 126.1(6) . . ?
C108 N17 Ir1 125.8(6) . . ?
C107 N18 C104 106.1(7) . . ?
C107 N18 Ir1 126.9(6) . . ?
C104 N18 Ir1 126.0(5) . . ?
C120 N19 C117 107.0(7) . . ?
C120 N19 Ir2 124.2(6) . . ?
C117 N19 Ir2 128.4(5) . . ?
C116 N20 C113 107.4(7) . . ?
C116 N20 Ir2 124.9(5) . . ?
C113 N20 Ir2 126.8(5) . . ?
C159 N21 C156 107.0(6) . . ?
C159 N21 Ir3 125.7(5) . . ?
C156 N21 Ir3 126.2(5) . . ?
C155 N22 C152 106.9(7) . . ?
C155 N22 Ir3 125.5(6) . . ?
C152 N22 Ir3 126.7(5) . . ?
C164 N23 C161 106.6(6) . . ?
C164 N23 Ir4 125.4(5) . . ?
C161 N23 Ir4 127.8(4) . . ?
C168 N24 C165 105.9(6) . . ?
C168 N24 Ir4 124.4(5) . . ?
C165 N24 Ir4 129.4(5) . . ?
N2 C1 N1 126.1(7) . . ?
N2 C1 C4 116.2(7) . . ?
N1 C1 C4 117.6(7) . . ?
N3 C2 N2 124.1(7) . . ?
N3 C2 C9 119.8(7) . . ?
N2 C2 C9 116.0(7) . . ?
N3 C3 N1 124.6(7) . . ?
N3 C3 C14 116.9(6) . . ?
N1 C3 C14 118.5(7) . . ?
C8 C4 C5 119.2(7) . . ?
C8 C4 C1 119.2(7) . . ?
C5 C4 C1 121.5(7) . . ?
C4 C5 C6 119.1(7) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
N4 C6 C5 122.4(7) . . ?
N4 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
N4 C7 C8 122.9(7) . . ?
N4 C7 H7 118.5 . . ?
C8 C7 H7 118.5 . . ?
C4 C8 C7 119.2(7) . . ?
C4 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C10 C9 C13 118.2(7) . . ?
C10 C9 C2 120.5(7) . . ?
C13 C9 C2 121.1(7) . . ?
C11 C10 C9 118.9(7) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
N5 C11 C10 123.7(7) . . ?
N5 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
C13 C12 N5 123.9(7) . . ?
C13 C12 H12 118.0 . . ?
N5 C12 H12 118.0 . . ?
C12 C13 C9 119.0(7) . . ?
C12 C13 H13 120.5 . . ?
C9 C13 H13 120.5 . . ?
C18 C14 C15 117.8(7) . . ?
C18 C14 C3 121.6(7) . . ?
C15 C14 C3 120.6(7) . . ?
C16 C15 C14 120.1(7) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
N6 C16 C15 122.5(7) . . ?
N6 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
N6 C17 C18 123.0(7) . . ?
N6 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
C14 C18 C17 119.1(7) . . ?
C14 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
N7 C19 N9 126.1(6) . . ?
N7 C19 C22 117.8(7) . . ?
N9 C19 C22 116.0(6) . . ?
N8 C20 N7 125.2(7) . . ?
N8 C20 C27 115.5(6) . . ?
N7 C20 C27 119.3(6) . . ?
N8 C21 N9 124.9(7) . . ?
N8 C21 C32 117.4(6) . . ?
N9 C21 C32 117.7(6) . . ?
C26 C22 C23 117.3(7) . . ?
C26 C22 C19 122.2(7) . . ?
C23 C22 C19 120.1(7) . . ?
C24 C23 C22 118.9(7) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
N10 C24 C23 124.1(7) . . ?
N10 C24 H24 118.0 . . ?
C23 C24 H24 118.0 . . ?
N10 C25 C26 121.4(7) . . ?
N10 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C22 C26 C25 120.2(7) . . ?
C22 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C31 C27 C28 117.9(7) . . ?
C31 C27 C20 119.0(6) . . ?
C28 C27 C20 122.8(6) . . ?
C29 C28 C27 118.6(7) . . ?
C29 C28 H28 120.7 . . ?
C27 C28 H28 120.7 . . ?
N11 C29 C28 122.7(7) . . ?
N11 C29 H29 118.7 . . ?
C28 C29 H29 118.7 . . ?
N11 C30 C31 123.3(6) . . ?
N11 C30 H30 118.3 . . ?
C31 C30 H30 118.3 . . ?
C30 C31 C27 119.9(7) . . ?
C30 C31 H31 120.1 . . ?
C27 C31 H31 120.1 . . ?
C36 C32 C33 117.3(7) . . ?
C36 C32 C21 122.9(6) . . ?
C33 C32 C21 119.8(7) . . ?
C34 C33 C32 119.4(7) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
N12 C34 C33 122.6(7) . . ?
N12 C34 H34 118.7 . . ?
C33 C34 H34 118.7 . . ?
N12 C35 C36 122.0(7) . . ?
N12 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C35 C36 C32 120.7(6) . . ?
C35 C36 H36 119.7 . . ?
C32 C36 H36 119.7 . . ?
C38 C37 C41 109.3(7) . . ?
C38 C37 C42 124.7(8) . . ?
C41 C37 C42 125.9(8) . . ?
C38 C37 Ir1 68.9(4) . . ?
C41 C37 Ir1 70.9(4) . . ?
C42 C37 Ir1 130.1(6) . . ?
C37 C38 C39 107.2(7) . . ?
C37 C38 C43 126.6(9) . . ?
C39 C38 C43 125.9(9) . . ?
C37 C38 Ir1 72.7(4) . . ?
C39 C38 Ir1 71.2(5) . . ?
C43 C38 Ir1 126.4(6) . . ?
C40 C39 C38 109.8(8) . . ?
C40 C39 C44 124.2(9) . . ?
C38 C39 C44 125.6(9) . . ?
C40 C39 Ir1 71.9(4) . . ?
C38 C39 Ir1 70.2(5) . . ?
C44 C39 Ir1 130.2(6) . . ?
C39 C40 C41 106.2(7) . . ?
C39 C40 C45 127.3(8) . . ?
C41 C40 C45 126.2(7) . . ?
C39 C40 Ir1 69.6(5) . . ?
C41 C40 Ir1 70.4(4) . . ?
C45 C40 Ir1 129.0(6) . . ?
C37 C41 C40 107.5(7) . . ?
C37 C41 C46 127.2(8) . . ?
C40 C41 C46 125.2(7) . . ?
C37 C41 Ir1 71.3(5) . . ?
C40 C41 Ir1 70.4(4) . . ?
C46 C41 Ir1 127.5(6) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C52 C47 H47A 109.5 . . ?
C52 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C52 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C53 C48 H48A 109.5 . . ?
C53 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C53 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C49 H49A 109.5 . . ?
C54 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C54 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C55 C50 H50A 109.5 . . ?
C55 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C55 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C56 C51 H51A 109.5 . . ?
C56 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C56 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C56 C52 C53 106.5(6) . . ?
C56 C52 C47 126.9(7) . . ?
C53 C52 C47 126.3(7) . . ?
C56 C52 Ir2 71.4(4) . . ?
C53 C52 Ir2 70.4(4) . . ?
C47 C52 Ir2 128.3(5) . . ?
C54 C53 C52 108.7(7) . . ?
C54 C53 C48 126.7(7) . . ?
C52 C53 C48 124.2(7) . . ?
C54 C53 Ir2 71.9(4) . . ?
C52 C53 Ir2 70.6(4) . . ?
C48 C53 Ir2 128.6(6) . . ?
C53 C54 C55 108.6(7) . . ?
C53 C54 C49 127.2(7) . . ?
C55 C54 C49 124.2(7) . . ?
C53 C54 Ir2 70.1(4) . . ?
C55 C54 Ir2 68.5(4) . . ?
C49 C54 Ir2 127.3(6) . . ?
C56 C55 C54 106.0(7) . . ?
C56 C55 C50 127.6(8) . . ?
C54 C55 C50 125.3(8) . . ?
C56 C55 Ir2 72.3(4) . . ?
C54 C55 Ir2 72.3(4) . . ?
C50 C55 Ir2 129.2(6) . . ?
C55 C56 C52 109.8(6) . . ?
C55 C56 C51 123.6(7) . . ?
C52 C56 C51 126.6(7) . . ?
C55 C56 Ir2 68.9(4) . . ?
C52 C56 Ir2 70.2(4) . . ?
C51 C56 Ir2 129.3(5) . . ?
C61 C57 C58 107.3(8) . . ?
C61 C57 C62 127.1(9) . . ?
C58 C57 C62 124.7(9) . . ?
C61 C57 Ir5 71.2(5) . . ?
C58 C57 Ir5 70.0(4) . . ?
C62 C57 Ir5 132.9(6) . . ?
C59 C58 C57 107.5(8) . . ?
C59 C58 C63 127.6(9) . . ?
C57 C58 C63 124.8(9) . . ?
C59 C58 Ir5 71.4(4) . . ?
C57 C58 Ir5 71.0(5) . . ?
C63 C58 Ir5 125.5(7) . . ?
C58 C59 C60 109.8(8) . . ?
C58 C59 C64 127.1(9) . . ?
C60 C59 C64 123.1(8) . . ?
C58 C59 Ir5 71.0(5) . . ?
C60 C59 Ir5 70.8(4) . . ?
C64 C59 Ir5 126.0(6) . . ?
C61 C60 C59 106.1(7) . . ?
C61 C60 C65 124.5(8) . . ?
C59 C60 C65 127.8(8) . . ?
C61 C60 Ir5 71.2(4) . . ?
C59 C60 Ir5 70.5(4) . . ?
C65 C60 Ir5 134.4(6) . . ?
C57 C61 C60 109.3(7) . . ?
C57 C61 C66 126.1(8) . . ?
C60 C61 C66 124.6(8) . . ?
C57 C61 Ir5 70.8(5) . . ?
C60 C61 Ir5 70.5(4) . . ?
C66 C61 Ir5 125.3(6) . . ?
C57 C62 H62A 109.5 . . ?
C57 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C57 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C58 C63 H63A 109.5 . . ?
C58 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C58 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C59 C64 H64A 109.5 . . ?
C59 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C59 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C60 C65 H65A 109.5 . . ?
C60 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C60 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C71 107.3(6) . . ?
C68 C67 C72 125.5(7) . . ?
C71 C67 C72 126.5(6) . . ?
C68 C67 Ir6 71.2(4) . . ?
C71 C67 Ir6 69.6(4) . . ?
C72 C67 Ir6 131.7(5) . . ?
C69 C68 C67 108.8(6) . . ?
C69 C68 C73 126.3(7) . . ?
C67 C68 C73 125.0(7) . . ?
C69 C68 Ir6 71.0(4) . . ?
C67 C68 Ir6 70.2(4) . . ?
C73 C68 Ir6 124.8(5) . . ?
C68 C69 C70 108.4(6) . . ?
C68 C69 C74 126.1(7) . . ?
C70 C69 C74 125.2(7) . . ?
C68 C69 Ir6 70.9(4) . . ?
C70 C69 Ir6 69.7(4) . . ?
C74 C69 Ir6 129.9(5) . . ?
C69 C70 C71 107.1(6) . . ?
C69 C70 C75 126.1(7) . . ?
C71 C70 C75 126.8(7) . . ?
C69 C70 Ir6 71.4(4) . . ?
C71 C70 Ir6 69.9(4) . . ?
C75 C70 Ir6 124.7(6) . . ?
C67 C71 C70 108.3(6) . . ?
C67 C71 C76 125.4(6) . . ?
C70 C71 C76 126.2(7) . . ?
C67 C71 Ir6 71.3(4) . . ?
C70 C71 Ir6 70.8(4) . . ?
C76 C71 Ir6 126.3(5) . . ?
C67 C72 H72A 109.5 . . ?
C67 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C67 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C68 C73 H73A 109.5 . . ?
C68 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C68 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C69 C74 H74A 109.5 . . ?
C69 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C69 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C70 C75 H75A 109.5 . . ?
C70 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C70 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 C81 108.0(8) . . ?
C78 C77 C83 128.2(8) . . ?
C81 C77 C83 123.7(8) . . ?
C78 C77 Ir3 72.1(5) . . ?
C81 C77 Ir3 71.5(5) . . ?
C83 C77 Ir3 124.5(6) . . ?
C77 C78 C79 109.0(7) . . ?
C77 C78 C84 124.7(8) . . ?
C79 C78 C84 126.2(9) . . ?
C77 C78 Ir3 69.7(5) . . ?
C79 C78 Ir3 69.9(4) . . ?
C84 C78 Ir3 124.5(6) . . ?
C78 C79 C80 106.8(7) . . ?
C78 C79 C85 128.9(7) . . ?
C80 C79 C85 123.7(8) . . ?
C78 C79 Ir3 71.3(5) . . ?
C80 C79 Ir3 70.8(4) . . ?
C85 C79 Ir3 129.6(6) . . ?
C81 C80 C79 108.3(7) . . ?
C81 C80 C86 126.1(8) . . ?
C79 C80 C86 125.6(8) . . ?
C81 C80 Ir3 71.1(4) . . ?
C79 C80 Ir3 70.0(4) . . ?
C86 C80 Ir3 124.9(6) . . ?
C80 C81 C77 107.7(8) . . ?
C80 C81 C82 125.0(8) . . ?
C77 C81 C82 127.0(9) . . ?
C80 C81 Ir3 70.5(5) . . ?
C77 C81 Ir3 69.3(5) . . ?
C82 C81 Ir3 130.5(6) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C77 C83 H83A 109.5 . . ?
C77 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C77 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C78 C84 H84A 109.5 . . ?
C78 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C78 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C79 C85 H85A 109.5 . . ?
C79 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C79 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C80 C86 H86A 109.5 . . ?
C80 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C80 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 C91 108.2(6) . . ?
C88 C87 C92 126.9(7) . . ?
C91 C87 C92 124.9(7) . . ?
C88 C87 Ir4 69.2(4) . . ?
C91 C87 Ir4 71.3(4) . . ?
C92 C87 Ir4 126.4(5) . . ?
C87 C88 C89 108.7(7) . . ?
C87 C88 C93 126.5(7) . . ?
C89 C88 C93 124.5(7) . . ?
C87 C88 Ir4 71.7(4) . . ?
C89 C88 Ir4 72.4(4) . . ?
C93 C88 Ir4 126.6(6) . . ?
C90 C89 C88 106.6(6) . . ?
C90 C89 C94 125.6(7) . . ?
C88 C89 C94 127.4(7) . . ?
C90 C89 Ir4 71.6(4) . . ?
C88 C89 Ir4 68.3(4) . . ?
C94 C89 Ir4 130.4(5) . . ?
C89 C90 C91 110.1(7) . . ?
C89 C90 C95 126.2(7) . . ?
C91 C90 C95 123.6(7) . . ?
C89 C90 Ir4 70.2(4) . . ?
C91 C90 Ir4 70.2(4) . . ?
C95 C90 Ir4 124.0(5) . . ?
C90 C91 C87 106.3(7) . . ?
C90 C91 C96 125.4(7) . . ?
C87 C91 C96 127.9(7) . . ?
C90 C91 Ir4 71.4(4) . . ?
C87 C91 Ir4 69.5(4) . . ?
C96 C91 Ir4 129.6(5) . . ?
C87 C92 H92A 109.5 . . ?
C87 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C87 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C88 C93 H93A 109.5 . . ?
C88 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C88 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C89 C94 H94A 109.5 . . ?
C89 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C89 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C90 C95 H95A 109.5 . . ?
C90 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C90 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C91 C96 H96A 109.5 . . ?
C91 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C91 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C102 C97 C98 117.1(9) . . ?
C102 C97 C112 121.9(9) . . ?
C98 C97 C112 120.8(9) . . ?
C99 C98 C97 120.9(11) . . ?
C99 C98 H98 119.5 . . ?
C97 C98 H98 119.5 . . ?
C98 C99 C100 121.6(11) . . ?
C98 C99 H99 119.2 . . ?
C100 C99 H99 119.2 . . ?
C99 C100 C101 118.9(10) . . ?
C99 C100 C103 120.5(9) . . ?
C101 C100 C103 120.0(9) . . ?
C100 C101 C102 119.7(11) . . ?
C100 C101 H101 120.1 . . ?
C102 C101 H101 120.1 . . ?
C97 C102 C101 121.4(10) . . ?
C97 C102 H102 119.3 . . ?
C101 C102 H102 119.3 . . ?
C108 C103 C104 125.9(8) . . ?
C108 C103 C100 115.2(8) . . ?
C104 C103 C100 118.9(8) . . ?
C103 C104 N18 124.4(8) . . ?
C103 C104 C105 127.2(8) . . ?
N18 C104 C105 108.2(7) . . ?
C106 C105 C104 108.3(7) . . ?
C106 C105 H105 125.9 . . ?
C104 C105 H105 125.9 . . ?
C105 C106 C107 105.3(7) . . ?
C105 C106 H106 127.4 . . ?
C107 C106 H106 127.4 . . ?
N18 C107 C106 112.2(7) . . ?
N18 C107 H107 123.9 . . ?
C106 C107 H107 123.9 . . ?
C103 C108 N17 124.0(7) . . ?
C103 C108 C109 127.4(8) . . ?
N17 C108 C109 108.4(8) . . ?
C110 C109 C108 106.9(8) . . ?
C110 C109 H109 126.6 . . ?
C108 C109 H109 126.6 . . ?
C111 C110 C109 106.5(8) . . ?
C111 C110 H110 126.7 . . ?
C109 C110 H110 126.7 . . ?
N17 C111 C110 112.2(8) . . ?
N17 C111 H111 123.9 . . ?
C110 C111 H111 123.9 . . ?
C117 C112 C113 125.6(7) . . ?
C117 C112 C97 119.4(7) . . ?
C113 C112 C97 114.9(8) . . ?
C112 C113 N20 124.9(7) . . ?
C112 C113 C114 127.2(8) . . ?
N20 C113 C114 107.8(7) . . ?
C115 C114 C113 106.8(8) . . ?
C115 C114 H114 126.6 . . ?
C113 C114 H114 126.6 . . ?
C116 C115 C114 107.1(8) . . ?
C116 C115 H115 126.5 . . ?
C114 C115 H115 126.5 . . ?
N20 C116 C115 111.0(8) . . ?
N20 C116 H116 124.5 . . ?
C115 C116 H116 124.5 . . ?
N19 C117 C112 124.1(7) . . ?
N19 C117 C118 107.5(7) . . ?
C112 C117 C118 128.2(8) . . ?
C119 C118 C117 108.9(8) . . ?
C119 C118 H118 125.5 . . ?
C117 C118 H118 125.5 . . ?
C118 C119 C120 105.5(8) . . ?
C118 C119 H119 127.3 . . ?
C120 C119 H119 127.3 . . ?
N19 C120 C119 111.0(8) . . ?
N19 C120 H120 124.5 . . ?
C119 C120 H120 124.5 . . ?
C126 C121 C122 119.5(7) . . ?
C126 C121 C136 120.3(7) . . ?
C122 C121 C136 120.2(7) . . ?
C123 C122 C121 120.2(7) . . ?
C123 C122 H122 119.9 . . ?
C121 C122 H122 119.9 . . ?
C124 C123 C122 121.9(7) . . ?
C124 C123 H123 119.1 . . ?
C122 C123 H123 119.1 . . ?
C123 C124 C125 117.8(7) . . ?
C123 C124 C127 122.3(7) . . ?
C125 C124 C127 119.8(7) . . ?
C124 C125 C126 120.3(8) . . ?
C124 C125 H125 119.9 . . ?
C126 C125 H125 119.9 . . ?
C121 C126 C125 120.3(8) . . ?
C121 C126 H126 119.9 . . ?
C125 C126 H126 119.9 . . ?
C132 C127 C128 125.5(7) . . ?
C132 C127 C124 116.8(7) . . ?
C128 C127 C124 117.7(7) . . ?
N13 C128 C127 124.8(7) . . ?
N13 C128 C129 108.3(7) . . ?
C127 C128 C129 126.8(7) . . ?
C130 C129 C128 106.6(7) . . ?
C130 C129 H129 126.7 . . ?
C128 C129 H129 126.7 . . ?
C129 C130 C131 107.4(7) . . ?
C129 C130 H130 126.3 . . ?
C131 C130 H130 126.3 . . ?
N13 C131 C130 111.1(7) . . ?
N13 C131 H131 124.4 . . ?
C130 C131 H131 124.4 . . ?
C127 C132 N14 125.1(7) . . ?
C127 C132 C133 127.0(7) . . ?
N14 C132 C133 107.7(6) . . ?
C134 C133 C132 107.8(7) . . ?
C134 C133 H133 126.1 . . ?
C132 C133 H133 126.1 . . ?
C133 C134 C135 106.5(7) . . ?
C133 C134 H134 126.7 . . ?
C135 C134 H134 126.7 . . ?
N14 C135 C134 110.5(7) . . ?
N14 C135 H135 124.7 . . ?
C134 C135 H135 124.7 . . ?
C141 C136 C137 126.2(7) . . ?
C141 C136 C121 117.0(6) . . ?
C137 C136 C121 116.7(6) . . ?
C136 C137 N16 124.3(6) . . ?
C136 C137 C138 128.4(7) . . ?
N16 C137 C138 107.3(6) . . ?
C139 C138 C137 108.0(7) . . ?
C139 C138 H138 126.0 . . ?
C137 C138 H138 126.0 . . ?
C138 C139 C140 106.4(7) . . ?
C138 C139 H139 126.8 . . ?
C140 C139 H139 126.8 . . ?
N16 C140 C139 110.6(7) . . ?
N16 C140 H140 124.7 . . ?
C139 C140 H140 124.7 . . ?
C136 C141 N15 125.1(7) . . ?
C136 C141 C142 126.4(7) . . ?
N15 C141 C142 108.4(6) . . ?
C143 C142 C141 106.2(7) . . ?
C143 C142 H142 126.9 . . ?
C141 C142 H142 126.9 . . ?
C142 C143 C144 107.4(7) . . ?
C142 C143 H143 126.3 . . ?
C144 C143 H143 126.3 . . ?
N15 C144 C143 111.2(7) . . ?
N15 C144 H144 124.4 . . ?
C143 C144 H144 124.4 . . ?
C150 C145 C146 118.1(7) . . ?
C150 C145 C160 120.2(7) . . ?
C146 C145 C160 121.6(7) . . ?
C147 C146 C145 121.5(7) . . ?
C147 C146 H146 119.2 . . ?
C145 C146 H146 119.2 . . ?
C146 C147 C148 120.4(8) . . ?
C146 C147 H147 119.8 . . ?
C148 C147 H147 119.8 . . ?
C149 C148 C147 118.5(7) . . ?
C149 C148 C151 120.1(7) . . ?
C147 C148 C151 121.4(7) . . ?
C148 C149 C150 121.5(8) . . ?
C148 C149 H149 119.2 . . ?
C150 C149 H149 119.2 . . ?
C145 C150 C149 119.6(8) . . ?
C145 C150 H150 120.2 . . ?
C149 C150 H150 120.2 . . ?
C156 C151 C152 124.7(7) . . ?
C156 C151 C148 118.4(7) . . ?
C152 C151 C148 116.7(7) . . ?
N22 C152 C151 125.4(7) . . ?
N22 C152 C153 108.1(7) . . ?
C151 C152 C153 126.4(7) . . ?
C154 C153 C152 107.3(8) . . ?
C154 C153 H153 126.4 . . ?
C152 C153 H153 126.4 . . ?
C153 C154 C155 106.7(8) . . ?
C153 C154 H154 126.6 . . ?
C155 C154 H154 126.6 . . ?
N22 C155 C154 110.9(8) . . ?
N22 C155 H155 124.5 . . ?
C154 C155 H155 124.5 . . ?
C151 C156 N21 125.5(7) . . ?
C151 C156 C157 126.0(7) . . ?
N21 C156 C157 108.3(7) . . ?
C158 C157 C156 107.1(7) . . ?
C158 C157 H157 126.5 . . ?
C156 C157 H157 126.5 . . ?
C157 C158 C159 106.8(7) . . ?
C157 C158 H158 126.6 . . ?
C159 C158 H158 126.6 . . ?
N21 C159 C158 110.7(7) . . ?
N21 C159 H159 124.7 . . ?
C158 C159 H159 124.7 . . ?
C161 C160 C165 126.8(7) . . ?
C161 C160 C145 118.7(6) . . ?
C165 C160 C145 114.3(7) . . ?
C160 C161 N23 124.8(6) . . ?
C160 C161 C162 127.0(7) . . ?
N23 C161 C162 108.2(6) . . ?
C163 C162 C161 107.2(7) . . ?
C163 C162 H162 126.4 . . ?
C161 C162 H162 126.4 . . ?
C162 C163 C164 106.0(7) . . ?
C162 C163 H163 127.0 . . ?
C164 C163 H163 127.0 . . ?
N23 C164 C163 112.0(7) . . ?
N23 C164 H164 124.0 . . ?
C163 C164 H164 124.0 . . ?
N24 C165 C166 108.9(6) . . ?
N24 C165 C160 123.0(7) . . ?
C166 C165 C160 128.0(7) . . ?
C167 C166 C165 107.1(7) . . ?
C167 C166 H166 126.4 . . ?
C165 C166 H166 126.4 . . ?
C166 C167 C168 106.6(7) . . ?
C166 C167 H167 126.7 . . ?
C168 C167 H167 126.7 . . ?
N24 C168 C167 111.4(7) . . ?
N24 C168 H168 124.3 . . ?
C167 C168 H168 124.3 . . ?
C170 C169 C175 121.0(9) . . ?
C170 C169 C174 120.2(8) . . ?
C175 C169 C174 118.8(9) . . ?
C169 C170 C171 120.8(8) . . ?
C169 C170 C178 119.1(9) . . ?
C171 C170 C178 120.1(9) . . ?
C172 C171 C181 120.9(10) . . ?
C172 C171 C170 119.7(8) . . ?
C181 C171 C170 119.4(10) . . ?
C184 C172 C171 119.4(10) . . ?
C184 C172 C173 121.3(10) . . ?
C171 C172 C173 119.3(8) . . ?
C172 C173 C174 120.9(8) . . ?
C172 C173 C187 118.3(10) . . ?
C174 C173 C187 120.7(9) . . ?
C190 C174 C169 120.4(9) . . ?
C190 C174 C173 120.6(9) . . ?
C169 C174 C173 119.0(8) . . ?
C169 C175 C176 117.7(11) . . ?
C169 C175 C192 117.5(11) . . ?
C176 C175 C192 124.8(11) . . ?
C177 C176 C175 123.2(12) . . ?
C177 C176 H176 118.4 . . ?
C175 C176 H176 118.4 . . ?
C176 C177 C178 122.8(10) . . ?
C176 C177 H177 118.6 . . ?
C178 C177 H177 118.6 . . ?
C179 C178 C177 124.3(12) . . ?
C179 C178 C170 119.4(13) . . ?
C177 C178 C170 116.2(10) . . ?
C178 C179 C180 121.1(13) . . ?
C178 C179 H179 119.4 . . ?
C180 C179 H179 119.4 . . ?
C179 C180 C181 124.2(11) . . ?
C179 C180 H180 117.9 . . ?
C181 C180 H180 117.9 . . ?
C182 C181 C180 126.8(12) . . ?
C182 C181 C171 117.5(12) . . ?
C180 C181 C171 115.7(12) . . ?
C183 C182 C181 121.5(11) . . ?
C183 C182 H182 119.2 . . ?
C181 C182 H182 119.2 . . ?
C182 C183 C184 122.1(11) . . ?
C182 C183 H183 119.0 . . ?
C184 C183 H183 119.0 . . ?
C185 C184 C172 118.0(12) . . ?
C185 C184 C183 123.4(12) . . ?
C172 C184 C183 118.6(12) . . ?
C186 C185 C184 123.0(12) . . ?
C186 C185 H185 118.5 . . ?
C184 C185 H185 118.5 . . ?
C185 C186 C187 119.9(11) . . ?
C185 C186 H186 120.0 . . ?
C187 C186 H186 120.0 . . ?
C186 C187 C188 123.4(12) . . ?
C186 C187 C173 119.4(12) . . ?
C188 C187 C173 117.1(11) . . ?
C189 C188 C187 123.0(11) . . ?
C189 C188 H188 118.5 . . ?
C187 C188 H188 118.5 . . ?
C188 C189 C190 120.8(10) . . ?
C188 C189 H189 119.6 . . ?
C190 C189 H189 119.6 . . ?
C191 C190 C174 120.6(11) . . ?
C191 C190 C189 121.8(10) . . ?
C174 C190 C189 117.7(11) . . ?
C192 C191 C190 119.8(10) . . ?
C192 C191 H191 120.1 . . ?
C190 C191 H191 120.1 . . ?
C191 C192 C175 122.9(11) . . ?
C191 C192 H192 118.6 . . ?
C175 C192 H192 118.6 . . ?
C198 C193 C194 119.8(8) . . ?
C198 C193 C202 120.7(9) . . ?
C194 C193 C202 119.4(9) . . ?
C195 C194 C205 120.2(9) . . ?
C195 C194 C193 119.9(9) . . ?
C205 C194 C193 119.9(9) . . ?
C194 C195 C196 120.8(8) . . ?
C194 C195 C208 121.9(9) . . ?
C196 C195 C208 117.3(9) . . ?
C197 C196 C195 119.5(8) . . ?
C197 C196 C211 120.0(9) . . ?
C195 C196 C211 120.5(9) . . ?
C198 C197 C196 119.5(8) . . ?
C198 C197 C214 120.8(9) . . ?
C196 C197 C214 119.7(8) . . ?
C197 C198 C193 120.4(8) . . ?
C197 C198 C199 119.0(9) . . ?
C193 C198 C199 120.6(9) . . ?
C216 C199 C200 123.4(10) . . ?
C216 C199 C198 119.1(10) . . ?
C200 C199 C198 117.5(10) . . ?
C201 C200 C199 121.4(10) . . ?
C201 C200 H200 119.3 . . ?
C199 C200 H200 119.3 . . ?
C202 C201 C200 121.8(10) . . ?
C202 C201 H201 119.1 . . ?
C200 C201 H201 119.1 . . ?
C201 C202 C203 123.2(10) . . ?
C201 C202 C193 118.0(10) . . ?
C203 C202 C193 118.8(10) . . ?
C204 C203 C202 121.3(11) . . ?
C204 C203 H203 119.3 . . ?
C202 C203 H203 119.3 . . ?
C203 C204 C205 121.4(10) . . ?
C203 C204 H204 119.3 . . ?
C205 C204 H204 119.3 . . ?
C204 C205 C194 119.1(10) . . ?
C204 C205 C206 124.4(10) . . ?
C194 C205 C206 116.5(10) . . ?
C207 C206 C205 123.9(10) . . ?
C207 C206 H206 118.1 . . ?
C205 C206 H206 118.1 . . ?
C206 C207 C208 119.6(10) . . ?
C206 C207 H207 120.2 . . ?
C208 C207 H207 120.2 . . ?
C209 C208 C195 120.6(10) . . ?
C209 C208 C207 121.6(10) . . ?
C195 C208 C207 117.8(10) . . ?
C210 C209 C208 121.6(10) . . ?
C210 C209 H209 119.2 . . ?
C208 C209 H209 119.2 . . ?
C209 C210 C211 121.4(10) . . ?
C209 C210 H210 119.3 . . ?
C211 C210 H210 119.3 . . ?
C210 C211 C212 124.5(10) . . ?
C210 C211 C196 118.5(10) . . ?
C212 C211 C196 117.0(9) . . ?
C213 C212 C211 122.7(10) . . ?
C213 C212 H212 118.6 . . ?
C211 C212 H212 118.6 . . ?
C212 C213 C214 122.4(9) . . ?
C212 C213 H213 118.8 . . ?
C214 C213 H213 118.8 . . ?
C213 C214 C215 124.5(9) . . ?
C213 C214 C197 118.1(9) . . ?
C215 C214 C197 117.3(9) . . ?
C216 C215 C214 121.8(9) . . ?
C216 C215 H215 119.1 . . ?
C214 C215 H215 119.1 . . ?
C215 C216 C199 122.0(10) . . ?
C215 C216 H216 119.0 . . ?
C199 C216 H216 119.0 . . ?
C222 C217 C223 120.2(7) . . ?
C222 C217 C218 121.0(7) . . ?
C223 C217 C218 118.8(7) . . ?
C226 C218 C219 120.6(7) . . ?
C226 C218 C217 120.9(7) . . ?
C219 C218 C217 118.4(7) . . ?
C220 C219 C229 120.8(8) . . ?
C220 C219 C218 120.3(7) . . ?
C229 C219 C218 119.0(8) . . ?
C219 C220 C232 119.8(7) . . ?
C219 C220 C221 120.8(7) . . ?
C232 C220 C221 119.5(8) . . ?
C235 C221 C222 120.9(7) . . ?
C235 C221 C220 120.2(8) . . ?
C222 C221 C220 118.9(7) . . ?
C221 C222 C217 120.5(7) . . ?
C221 C222 C238 119.3(7) . . ?
C217 C222 C238 120.2(7) . . ?
C224 C223 C240 121.8(8) . . ?
C224 C223 C217 119.4(8) . . ?
C240 C223 C217 118.8(8) . . ?
C225 C224 C223 121.3(8) . . ?
C225 C224 H224 119.4 . . ?
C223 C224 H224 119.4 . . ?
C224 C225 C226 121.0(8) . . ?
C224 C225 H225 119.5 . . ?
C226 C225 H225 119.5 . . ?
C218 C226 C227 119.1(8) . . ?
C218 C226 C225 118.5(8) . . ?
C227 C226 C225 122.5(8) . . ?
C228 C227 C226 121.2(9) . . ?
C228 C227 H227 119.4 . . ?
C226 C227 H227 119.4 . . ?
C227 C228 C229 121.2(9) . . ?
C227 C228 H228 119.4 . . ?
C229 C228 H228 119.4 . . ?
C230 C229 C219 118.0(8) . . ?
C230 C229 C228 123.2(8) . . ?
C219 C229 C228 118.9(8) . . ?
C231 C230 C229 121.0(8) . . ?
C231 C230 H230 119.5 . . ?
C229 C230 H230 119.5 . . ?
C230 C231 C232 122.0(8) . . ?
C230 C231 H231 119.0 . . ?
C232 C231 H231 119.0 . . ?
C233 C232 C231 122.9(8) . . ?
C233 C232 C220 118.6(8) . . ?
C231 C232 C220 118.4(8) . . ?
C234 C233 C232 122.3(8) . . ?
C234 C233 H233 118.8 . . ?
C232 C233 H233 118.8 . . ?
C233 C234 C235 120.9(8) . . ?
C233 C234 H234 119.6 . . ?
C235 C234 H234 119.6 . . ?
C221 C235 C234 118.5(9) . . ?
C221 C235 C236 119.4(8) . . ?
C234 C235 C236 122.1(9) . . ?
C237 C236 C235 119.5(8) . . ?
C237 C236 H236 120.2 . . ?
C235 C236 H236 120.2 . . ?
C236 C237 C238 123.0(8) . . ?
C236 C237 H237 118.5 . . ?
C238 C237 H237 118.5 . . ?
C237 C238 C239 123.9(8) . . ?
C237 C238 C222 117.9(8) . . ?
C239 C238 C222 118.1(8) . . ?
C240 C239 C238 121.9(8) . . ?
C240 C239 H239 119.0 . . ?
C238 C239 H239 119.0 . . ?
C239 C240 C223 120.7(8) . . ?
C239 C240 H240 119.7 . . ?
C223 C240 H240 119.7 . . ?
F1 C241 F2 108.4(7) . . ?
F1 C241 F3 108.3(7) . . ?
F2 C241 F3 107.6(7) . . ?
F1 C241 S2 111.1(6) . . ?
F2 C241 S2 111.3(6) . . ?
F3 C241 S2 109.9(6) . . ?
F8 C242 F7 109.6(7) . . ?
F8 C242 F9 108.0(9) . . ?
F7 C242 F9 106.7(8) . . ?
F8 C242 S1 113.0(7) . . ?
F7 C242 S1 109.5(7) . . ?
F9 C242 S1 109.8(6) . . ?
F14 C243 F15 108.0(8) . . ?
F14 C243 F13 107.2(8) . . ?
F15 C243 F13 106.1(8) . . ?
F14 C243 S4 111.8(6) . . ?
F15 C243 S4 112.9(7) . . ?
F13 C243 S4 110.5(7) . . ?
F10 C244 F12 108.6(8) . . ?
F10 C244 F11 106.7(8) . . ?
F12 C244 F11 108.3(8) . . ?
F10 C244 S5 112.0(7) . . ?
F12 C244 S5 110.8(8) . . ?
F11 C244 S5 110.3(6) . . ?
F4 C245 F5 107.1(8) . . ?
F4 C245 F6 108.3(7) . . ?
F5 C245 F6 106.8(8) . . ?
F4 C245 S3 112.0(7) . . ?
F5 C245 S3 111.7(6) . . ?
F6 C245 S3 110.6(7) . . ?
F18 C246 F17 108.1(14) . . ?
F18 C246 F16 108.2(14) . . ?
F17 C246 F16 108.4(12) . . ?
F18 C246 S6 111.0(10) . . ?
F17 C246 S6 109.7(11) . . ?
F16 C246 S6 111.4(12) . . ?
C1E O1E C3E 111.0(8) . . ?
O1E C1E C2E 107.4(8) . . ?
O1E C1E H1E1 110.2 . . ?
C2E C1E H1E1 110.2 . . ?
O1E C1E H1E2 110.2 . . ?
C2E C1E H1E2 110.2 . . ?
H1E1 C1E H1E2 108.5 . . ?
C1E C2E H2E1 109.5 . . ?
C1E C2E H2E2 109.5 . . ?
H2E1 C2E H2E2 109.5 . . ?
C1E C2E H2E3 109.5 . . ?
H2E1 C2E H2E3 109.5 . . ?
H2E2 C2E H2E3 109.5 . . ?
O1E C3E C4E 108.1(9) . . ?
O1E C3E H3E1 110.1 . . ?
C4E C3E H3E1 110.1 . . ?
O1E C3E H3E2 110.1 . . ?
C4E C3E H3E2 110.1 . . ?
H3E1 C3E H3E2 108.4 . . ?
C3E C4E H4E1 109.5 . . ?
C3E C4E H4E2 109.5 . . ?
H4E1 C4E H4E2 109.5 . . ?
C3E C4E H4E3 109.5 . . ?
H4E1 C4E H4E3 109.5 . . ?
H4E2 C4E H4E3 109.5 . . ?
C7E O2E C5E 109.2(9) . . ?
O2E C5E C6E 111.2(10) . . ?
O2E C5E H5E1 109.4 . . ?
C6E C5E H5E1 109.4 . . ?
O2E C5E H5E2 109.4 . . ?
C6E C5E H5E2 109.4 . . ?
H5E1 C5E H5E2 108.0 . . ?
C5E C6E H6E1 109.5 . . ?
C5E C6E H6E2 109.5 . . ?
H6E1 C6E H6E2 109.5 . . ?
C5E C6E H6E3 109.5 . . ?
H6E1 C6E H6E3 109.5 . . ?
H6E2 C6E H6E3 109.5 . . ?
O2E C7E C8E 112.7(9) . . ?
O2E C7E H7E1 109.1 . . ?
C8E C7E H7E1 109.1 . . ?
O2E C7E H7E2 109.1 . . ?
C8E C7E H7E2 109.1 . . ?
H7E1 C7E H7E2 107.8 . . ?
C7E C8E H8E1 109.5 . . ?
C7E C8E H8E2 109.5 . . ?
H8E1 C8E H8E2 109.5 . . ?
C7E C8E H8E3 109.5 . . ?
H8E1 C8E H8E3 109.5 . . ?
H8E2 C8E H8E3 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.94
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         6.370
_refine_diff_density_min         -5.534
_refine_diff_density_rms         0.261

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.000 90 8 ' '
2 0.803 0.749 0.223 442 35 ' '
3 0.697 0.249 0.277 442 35 ' '
4 0.354 0.462 0.203 28 9 ' '
5 0.146 0.962 0.296 28 9 ' '
6 1.000 0.000 0.500 90 8 ' '
7 0.303 0.751 0.723 442 35 ' '
8 0.197 0.251 0.777 442 35 ' '
9 0.854 0.038 0.703 28 9 ' '
10 0.646 0.538 0.797 28 9 ' '
_platon_squeeze_details          ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_po14_001tt3_2
_database_code_depnum_ccdc_archive 'CCDC 1036114'
_audit_update_record             
;
2014-11-26 deposited with the CCDC.
2015-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C256 H208 Ir6 N26 O4'
_chemical_formula_weight         4865.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0019 0.0011 '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 0.0040 0.0023 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0074 0.0043 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -0.6668 6.2529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I-42d

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   46.154(7)
_cell_length_b                   46.154(7)
_cell_length_c                   49.592(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     105643(30)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    532030
_cell_measurement_theta_min      0.52
_cell_measurement_theta_max      20.01

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             38720
_exptl_absorpt_coefficient_mu    1.975
_exptl_absorpt_correction_type   Multi-scans
_exptl_absorpt_correction_T_min  0.4508
_exptl_absorpt_correction_T_max  0.5449
_exptl_absorpt_process_details   'HKL3000 Scalepack'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.61000
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            277146
_diffrn_reflns_av_R_equivalents  0.1018
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_theta_min         0.52
_diffrn_reflns_theta_max         20.01
_reflns_number_total             39030
_reflns_number_gt                23480
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_cell_refinement       HKL3000
_computing_data_reduction        HKL3000
_computing_structure_solution    'Bruker SHELXTL-XS'
_computing_structure_refinement  'Bruker SHELXTL-XL'
_computing_molecular_graphics    'Ortep 3'
_computing_publication_material  WinGX

_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)+(0.1427P)²+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.881(9)
_refine_ls_number_reflns         39030
_refine_ls_number_parameters     2405
_refine_ls_number_restraints     4025
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0711
_refine_ls_wR_factor_ref         0.2027
_refine_ls_wR_factor_gt          0.1888
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_restrained_S_all      0.909
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.716161(13) 0.288668(14) 0.998986(12) 0.11073(19) Uani 1 1 d . . .
Ir2 Ir 0.874817(14) 0.135528(17) 0.843744(16) 0.1360(3) Uani 1 1 d . . .
Ir3 Ir 0.945375(17) 0.38247(3) 1.134375(15) 0.1622(4) Uani 1 1 d D . .
Ir4 Ir 1.109092(16) 0.241343(17) 0.974482(15) 0.1345(3) Uani 1 1 d . . .
Ir5 Ir 0.870231(14) 0.525476(13) 0.918512(12) 0.1129(2) Uani 1 1 d . . .
Ir6 Ir 1.011319(12) 0.366261(13) 0.755933(13) 0.10978(19) Uani 1 1 d . . .
N1A N 0.7291(2) 0.2879(3) 0.9587(2) 0.111(3) Uani 1 1 d U . .
N2A N 0.7504(2) 0.2597(2) 1.0070(2) 0.098(3) Uani 1 1 d U . .
N3A N 0.8718(2) 0.1373(2) 0.8855(2) 0.121(3) Uani 1 1 d DU . .
N4A N 0.84939(18) 0.1708(3) 0.8421(2) 0.102(3) Uani 1 1 d U . .
C1A C 0.77949(14) 0.22080(18) 0.94458(16) 0.098(3) Uani 1 1 d GU . .
C2A C 0.80947(14) 0.22256(17) 0.94670(15) 0.100(3) Uani 1 1 d GU . .
H2A H 0.8180 0.2349 0.9598 0.120 Uiso 1 1 calc R . .
C3A C 0.82694(11) 0.20623(18) 0.92966(17) 0.093(3) Uani 1 1 d GU . .
H3A H 0.8474 0.2074 0.9311 0.112 Uiso 1 1 calc R . .
C4A C 0.81444(14) 0.18815(16) 0.91051(15) 0.095(3) Uani 1 1 d GU . .
C5A C 0.78446(15) 0.18639(15) 0.90839(13) 0.079(2) Uani 1 1 d GU . .
H5A H 0.7759 0.1740 0.8953 0.095 Uiso 1 1 calc R . .
C6A C 0.76699(11) 0.20272(18) 0.92543(16) 0.104(4) Uani 1 1 d GU . .
H6A H 0.7465 0.2015 0.9240 0.125 Uiso 1 1 calc R . .
C7A C 0.7190(3) 0.3026(3) 0.9398(3) 0.096(3) Uani 1 1 d U . .
H7A H 0.7064 0.3187 0.9427 0.116 Uiso 1 1 calc R . .
C8A C 0.7278(3) 0.2934(3) 0.9136(3) 0.118(4) Uani 1 1 d U . .
H8A H 0.7228 0.3016 0.8967 0.142 Uiso 1 1 calc R . .
C9A C 0.7461(4) 0.2686(3) 0.9190(3) 0.113(4) Uani 1 1 d U . .
H9A H 0.7564 0.2578 0.9059 0.136 Uiso 1 1 calc R . .
C10A C 0.7461(3) 0.2637(3) 0.9450(3) 0.100(3) Uani 1 1 d U . .
C11A C 0.7580(3) 0.2519(3) 1.0321(3) 0.106(4) Uani 1 1 d U . .
H11A H 0.7513 0.2611 1.0480 0.127 Uiso 1 1 calc R . .
C12A C 0.7781(3) 0.2269(3) 1.0316(3) 0.109(4) Uani 1 1 d U . .
H12A H 0.7869 0.2171 1.0463 0.131 Uiso 1 1 calc R . .
C13A C 0.7809(2) 0.2216(2) 1.0056(3) 0.088(3) Uani 1 1 d U . .
H13A H 0.7933 0.2070 0.9985 0.105 Uiso 1 1 calc R . .
C14A C 0.7630(2) 0.2409(3) 0.9885(3) 0.087(3) Uani 1 1 d U . .
C15A C 0.7607(2) 0.2428(3) 0.9626(3) 0.088(3) Uani 1 1 d U . .
C16A C 0.8873(3) 0.1207(3) 0.9037(4) 0.136(5) Uani 1 1 d DU . .
H16A H 0.9022 0.1075 0.8986 0.163 Uiso 1 1 calc R . .
C17A C 0.8792(4) 0.1252(3) 0.9294(4) 0.161(6) Uani 1 1 d DU . .
H17A H 0.8873 0.1164 0.9450 0.193 Uiso 1 1 calc R . .
C18A C 0.8566(3) 0.1451(3) 0.9288(3) 0.123(4) Uani 1 1 d DU . .
H18A H 0.8458 0.1516 0.9439 0.147 Uiso 1 1 calc R . .
C19A C 0.8523(3) 0.1542(3) 0.9012(3) 0.097(3) Uani 1 1 d DU . .
C20A C 0.8418(3) 0.1882(4) 0.8207(3) 0.111(4) Uani 1 1 d U . .
H20A H 0.8502 0.1869 0.8032 0.133 Uiso 1 1 calc R . .
C21A C 0.8211(3) 0.2074(4) 0.8275(3) 0.125(4) Uani 1 1 d U . .
H21A H 0.8124 0.2203 0.8150 0.150 Uiso 1 1 calc R . .
C22A C 0.8137(3) 0.2063(4) 0.8544(3) 0.123(4) Uani 1 1 d U . .
H22A H 0.7999 0.2179 0.8635 0.147 Uiso 1 1 calc R . .
C23A C 0.8311(3) 0.1841(3) 0.8653(3) 0.097(3) Uani 1 1 d U . .
C24A C 0.8348(3) 0.1737(3) 0.8910(3) 0.089(2) Uani 1 1 d U . .
C25A C 0.67009(19) 0.2876(2) 0.98924(16) 0.126(4) Uani 1 1 d GDU . .
C26A C 0.67674(18) 0.31305(17) 1.0041(2) 0.117(3) Uani 1 1 d GDU . .
C27A C 0.68675(18) 0.3045(2) 1.02996(18) 0.123(4) Uani 1 1 d GDU . .
C28A C 0.68628(18) 0.2738(2) 1.03112(17) 0.128(4) Uani 1 1 d GDU . .
C29A C 0.67598(19) 0.26332(17) 1.0060(2) 0.119(3) Uani 1 1 d GDU . .
C30A C 0.6572(3) 0.2852(4) 0.9620(3) 0.161(7) Uani 1 1 d DU . .
H30A H 0.6549 0.3046 0.9542 0.242 Uiso 1 1 calc R . .
H30B H 0.6382 0.2757 0.9632 0.242 Uiso 1 1 calc R . .
H30C H 0.6700 0.2736 0.9504 0.242 Uiso 1 1 calc R . .
C31A C 0.6716(3) 0.3441(3) 0.9952(4) 0.162(7) Uani 1 1 d DU . .
H31A H 0.6781 0.3574 1.0094 0.243 Uiso 1 1 calc R . .
H31B H 0.6509 0.3470 0.9918 0.243 Uiso 1 1 calc R . .
H31C H 0.6825 0.3479 0.9786 0.243 Uiso 1 1 calc R . .
C32A C 0.6963(3) 0.3240(4) 1.0527(3) 0.186(8) Uani 1 1 d DU . .
H32A H 0.6948 0.3443 1.0471 0.279 Uiso 1 1 calc R . .
H32B H 0.7164 0.3196 1.0575 0.279 Uiso 1 1 calc R . .
H32C H 0.6838 0.3207 1.0685 0.279 Uiso 1 1 calc R . .
C33A C 0.6935(5) 0.2535(5) 1.0548(3) 0.192(8) Uani 1 1 d DU . .
H33A H 0.6909 0.2333 1.0491 0.288 Uiso 1 1 calc R . .
H33B H 0.6805 0.2576 1.0699 0.288 Uiso 1 1 calc R . .
H33C H 0.7136 0.2565 1.0604 0.288 Uiso 1 1 calc R . .
C34A C 0.6688(5) 0.2325(3) 0.9976(5) 0.205(9) Uani 1 1 d DU . .
H34A H 0.6744 0.2191 1.0121 0.307 Uiso 1 1 calc R . .
H34B H 0.6796 0.2276 0.9812 0.307 Uiso 1 1 calc R . .
H34C H 0.6480 0.2308 0.9942 0.307 Uiso 1 1 calc R . .
C35A C 0.8488(2) 0.1071(3) 0.8217(3) 0.185(6) Uani 1 1 d GDU . .
C36A C 0.8606(3) 0.0908(3) 0.8433(3) 0.208(7) Uani 1 1 d GDU . .
C37A C 0.8912(3) 0.0902(3) 0.8401(3) 0.229(7) Uani 1 1 d GDU . .
C38A C 0.8983(2) 0.1061(3) 0.8165(3) 0.247(8) Uani 1 1 d GDU . .
C39A C 0.8721(3) 0.1166(3) 0.8051(2) 0.205(6) Uani 1 1 d GDU . .
C40A C 0.8168(3) 0.1137(5) 0.8168(4) 0.242(11) Uani 1 1 d DU . .
H40A H 0.8148 0.1257 0.8006 0.364 Uiso 1 1 calc R . .
H40B H 0.8089 0.1240 0.8323 0.364 Uiso 1 1 calc R . .
H40C H 0.8062 0.0955 0.8142 0.364 Uiso 1 1 calc R . .
C41A C 0.8433(5) 0.0786(5) 0.8672(4) 0.265(12) Uani 1 1 d DU . .
H41A H 0.8564 0.0681 0.8794 0.397 Uiso 1 1 calc R . .
H41B H 0.8284 0.0653 0.8605 0.397 Uiso 1 1 calc R . .
H41C H 0.8341 0.0945 0.8771 0.397 Uiso 1 1 calc R . .
C42A C 0.9131(5) 0.0740(5) 0.8578(5) 0.370(16) Uani 1 1 d DU . .
H42A H 0.9029 0.0643 0.8726 0.556 Uiso 1 1 calc R . .
H42B H 0.9271 0.0879 0.8651 0.556 Uiso 1 1 calc R . .
H42C H 0.9233 0.0596 0.8468 0.556 Uiso 1 1 calc R . .
C43A C 0.9291(3) 0.1119(5) 0.8064(5) 0.344(15) Uani 1 1 d DU . .
H43A H 0.9431 0.1022 0.8182 0.516 Uiso 1 1 calc R . .
H43B H 0.9328 0.1328 0.8065 0.516 Uiso 1 1 calc R . .
H43C H 0.9311 0.1045 0.7879 0.516 Uiso 1 1 calc R . .
C44A C 0.8690(5) 0.1343(5) 0.7794(3) 0.319(14) Uani 1 1 d DU . .
H44A H 0.8485 0.1385 0.7761 0.479 Uiso 1 1 calc R . .
H44B H 0.8769 0.1234 0.7641 0.479 Uiso 1 1 calc R . .
H44C H 0.8797 0.1526 0.7813 0.479 Uiso 1 1 calc R . .
N1B N 0.9441(3) 0.3443(2) 1.1207(3) 0.148(4) Uani 1 1 d DU . .
N2B N 0.9728(2) 0.3946(3) 1.1035(2) 0.127(4) Uani 1 1 d DU . .
N3B N 1.0951(2) 0.2838(2) 0.9771(2) 0.109(3) Uani 1 1 d DU . .
N4B N 1.0752(3) 0.2295(3) 0.9971(2) 0.142(4) Uani 1 1 d DU . .
C1B C 1.00245(19) 0.3289(2) 1.06386(17) 0.128(4) Uani 1 1 d GU . .
C2B C 1.02179(18) 0.3090(2) 1.07480(13) 0.098(3) Uani 1 1 d GU . .
H2B H 1.0228 0.3064 1.0938 0.118 Uiso 1 1 calc R . .
C3B C 1.03971(17) 0.29290(18) 1.05796(17) 0.104(3) Uani 1 1 d GU . .
H3B H 1.0529 0.2793 1.0654 0.125 Uiso 1 1 calc R . .
C4B C 1.03829(19) 0.2967(2) 1.03019(16) 0.118(4) Uani 1 1 d GU . .
C5B C 1.0190(2) 0.3166(3) 1.01925(13) 0.143(5) Uani 1 1 d GU . .
H5B H 1.0180 0.3192 1.0003 0.171 Uiso 1 1 calc R . .
C6B C 1.0010(2) 0.3326(2) 1.03609(18) 0.127(4) Uani 1 1 d GU . .
H6B H 0.9878 0.3462 1.0286 0.152 Uiso 1 1 calc R . .
C7B C 0.9262(4) 0.3205(4) 1.1263(4) 0.163(6) Uani 1 1 d DU . .
H7B H 0.9111 0.3209 1.1394 0.196 Uiso 1 1 calc R . .
C8B C 0.9327(4) 0.2960(4) 1.1108(4) 0.178(6) Uani 1 1 d DU . .
H8B H 0.9226 0.2781 1.1111 0.214 Uiso 1 1 calc R . .
C9B C 0.9563(4) 0.3024(4) 1.0951(3) 0.156(5) Uani 1 1 d DU . .
H9B H 0.9661 0.2892 1.0835 0.188 Uiso 1 1 calc R . .
C10B C 0.9635(3) 0.3318(4) 1.0989(3) 0.146(4) Uani 1 1 d DU . .
C11B C 0.9835(4) 0.4216(4) 1.1020(4) 0.171(6) Uani 1 1 d DU . .
H11B H 0.9779 0.4376 1.1128 0.205 Uiso 1 1 calc R . .
C12B C 1.0049(4) 0.4220(4) 1.0812(4) 0.171(6) Uani 1 1 d DU . .
H12B H 1.0162 0.4382 1.0760 0.205 Uiso 1 1 calc R . .
C13B C 1.0061(3) 0.3950(4) 1.0701(3) 0.130(4) Uani 1 1 d DU . .
H13B H 1.0170 0.3897 1.0546 0.156 Uiso 1 1 calc R . .
C14B C 0.9885(3) 0.3762(3) 1.0855(3) 0.126(4) Uani 1 1 d DU . .
C15B C 0.9828(3) 0.3466(4) 1.0848(3) 0.126(4) Uani 1 1 d U . .
C16B C 1.1091(3) 0.3057(3) 0.9623(3) 0.135(5) Uani 1 1 d DU . .
H16B H 1.1240 0.3027 0.9494 0.162 Uiso 1 1 calc R . .
C17B C 1.0972(4) 0.3331(3) 0.9699(3) 0.149(5) Uani 1 1 d DU . .
H17B H 1.1021 0.3514 0.9625 0.179 Uiso 1 1 calc R . .
C18B C 1.0772(3) 0.3280(3) 0.9903(3) 0.124(4) Uani 1 1 d DU . .
H18B H 1.0664 0.3425 0.9995 0.149 Uiso 1 1 calc R . .
C19B C 1.0754(3) 0.2971(3) 0.9956(2) 0.104(3) Uani 1 1 d DU . .
C20B C 1.0665(4) 0.2024(4) 1.0010(3) 0.163(6) Uani 1 1 d DU . .
H20B H 1.0758 0.1855 0.9944 0.196 Uiso 1 1 calc R . .
C21B C 1.0411(4) 0.2030(4) 1.0168(4) 0.177(6) Uani 1 1 d DU . .
H21B H 1.0304 0.1866 1.0225 0.212 Uiso 1 1 calc R . .
C22B C 1.0343(4) 0.2321(4) 1.0226(4) 0.163(5) Uani 1 1 d DU . .
H22B H 1.0177 0.2387 1.0321 0.195 Uiso 1 1 calc R . .
C23B C 1.0560(4) 0.2494(4) 1.0123(3) 0.144(4) Uani 1 1 d DU . .
C24B C 1.0560(3) 0.2798(4) 1.0122(3) 0.115(3) Uani 1 1 d U . .
C25B C 0.9300(4) 0.3796(5) 1.1741(2) 0.250(9) Uani 1 1 d GDU . .
C26B C 0.9391(4) 0.4084(5) 1.1689(3) 0.248(9) Uani 1 1 d GDU . .
C27B C 0.9697(4) 0.4082(5) 1.1659(3) 0.280(10) Uani 1 1 d GDU . .
C28B C 0.9795(4) 0.3793(6) 1.1692(3) 0.289(10) Uani 1 1 d GDU . .
C29B C 0.9549(5) 0.3616(5) 1.1743(3) 0.293(10) Uani 1 1 d GDU . .
C30B C 0.9006(5) 0.3711(7) 1.1808(4) 0.283(13) Uani 1 1 d DU . .
H30D H 0.8880 0.3882 1.1806 0.425 Uiso 1 1 calc R . .
H30E H 0.9003 0.3623 1.1987 0.425 Uiso 1 1 calc R . .
H30F H 0.8935 0.3571 1.1674 0.425 Uiso 1 1 calc R . .
C31B C 0.9215(7) 0.4352(6) 1.1669(5) 0.319(14) Uani 1 1 d DU . .
H31D H 0.9011 0.4307 1.1704 0.479 Uiso 1 1 calc R . .
H31E H 0.9235 0.4434 1.1488 0.479 Uiso 1 1 calc R . .
H31F H 0.9284 0.4494 1.1802 0.479 Uiso 1 1 calc R . .
C32B C 0.9876(7) 0.4343(7) 1.1615(7) 0.336(17) Uani 1 1 d DU . .
H32D H 0.9752 0.4515 1.1619 0.503 Uiso 1 1 calc R . .
H32E H 0.9972 0.4329 1.1440 0.503 Uiso 1 1 calc R . .
H32F H 1.0022 0.4357 1.1758 0.503 Uiso 1 1 calc R . .
C33B C 1.0113(6) 0.3688(10) 1.1705(8) 0.43(2) Uani 1 1 d DU . .
H33D H 1.0117 0.3477 1.1726 0.639 Uiso 1 1 calc R . .
H33E H 1.0210 0.3779 1.1859 0.639 Uiso 1 1 calc R . .
H33F H 1.0213 0.3742 1.1538 0.639 Uiso 1 1 calc R . .
C34B C 0.9569(7) 0.3288(6) 1.1779(7) 0.331(16) Uani 1 1 d DU . .
H34D H 0.9376 0.3210 1.1816 0.497 Uiso 1 1 calc R . .
H34E H 0.9698 0.3244 1.1931 0.497 Uiso 1 1 calc R . .
H34F H 0.9646 0.3201 1.1614 0.497 Uiso 1 1 calc R . .
C35B C 1.1501(2) 0.2456(2) 0.9959(2) 0.164(5) Uani 1 1 d GDU . .
C36B C 1.1407(2) 0.2163(3) 0.9962(2) 0.178(6) Uani 1 1 d GDU . .
C37B C 1.1403(2) 0.2062(2) 0.9692(2) 0.158(5) Uani 1 1 d GDU . .
C38B C 1.1494(2) 0.2292(3) 0.95221(19) 0.172(6) Uani 1 1 d GDU . .
C39B C 1.1554(2) 0.2536(2) 0.9687(2) 0.172(5) Uani 1 1 d GDU . .
C40B C 1.1528(4) 0.2658(4) 1.0205(3) 0.279(13) Uani 1 1 d DU . .
H40D H 1.1479 0.2550 1.0369 0.419 Uiso 1 1 calc R . .
H40E H 1.1395 0.2822 1.0185 0.419 Uiso 1 1 calc R . .
H40F H 1.1727 0.2729 1.0218 0.419 Uiso 1 1 calc R . .
C41B C 1.1335(4) 0.1989(4) 1.0218(3) 0.266(12) Uani 1 1 d DU . .
H41D H 1.1274 0.1794 1.0167 0.398 Uiso 1 1 calc R . .
H41E H 1.1178 0.2086 1.0316 0.398 Uiso 1 1 calc R . .
H41F H 1.1507 0.1978 1.0333 0.398 Uiso 1 1 calc R . .
C42B C 1.1321(4) 0.1753(3) 0.9601(4) 0.225(10) Uani 1 1 d DU . .
H42D H 1.1268 0.1637 0.9760 0.337 Uiso 1 1 calc R . .
H42E H 1.1486 0.1663 0.9510 0.337 Uiso 1 1 calc R . .
H42F H 1.1156 0.1762 0.9477 0.337 Uiso 1 1 calc R . .
C43B C 1.1553(5) 0.2277(5) 0.9218(2) 0.249(12) Uani 1 1 d DU . .
H43D H 1.1621 0.2466 0.9154 0.373 Uiso 1 1 calc R . .
H43E H 1.1375 0.2224 0.9123 0.373 Uiso 1 1 calc R . .
H43F H 1.1702 0.2130 0.9183 0.373 Uiso 1 1 calc R . .
C44B C 1.1705(4) 0.2819(3) 0.9598(4) 0.238(10) Uani 1 1 d DU . .
H44D H 1.1719 0.2824 0.9401 0.357 Uiso 1 1 calc R . .
H44E H 1.1900 0.2827 0.9676 0.357 Uiso 1 1 calc R . .
H44F H 1.1592 0.2986 0.9661 0.357 Uiso 1 1 calc R . .
N1C N 0.8644(3) 0.4943(2) 0.8883(2) 0.105(3) Uani 1 1 d U . .
N2C N 0.91303(19) 0.5120(2) 0.92014(17) 0.085(2) Uani 1 1 d DU . .
N3C N 1.0261(2) 0.3900(2) 0.7895(2) 0.101(3) Uani 1 1 d U . .
N4C N 0.9702(2) 0.3710(2) 0.77222(17) 0.091(3) Uani 1 1 d U . .
C1C C 0.9364(3) 0.4615(2) 0.8644(2) 0.133(4) Uani 1 1 d GU . .
C2C C 0.9347(3) 0.4317(2) 0.8677(2) 0.148(6) Uani 1 1 d GU . .
H2C H 0.9226 0.4237 0.8813 0.178 Uiso 1 1 calc R . .
C3C C 0.9508(3) 0.41349(16) 0.8512(2) 0.147(6) Uani 1 1 d GU . .
H3C H 0.9497 0.3931 0.8534 0.177 Uiso 1 1 calc R . .
C4C C 0.9685(2) 0.42514(18) 0.83126(19) 0.113(4) Uani 1 1 d GU . .
C5C C 0.9702(2) 0.45499(19) 0.82791(18) 0.116(4) Uani 1 1 d GU . .
H5C H 0.9823 0.4630 0.8143 0.139 Uiso 1 1 calc R . .
C6C C 0.9541(3) 0.47320(15) 0.8445(2) 0.146(6) Uani 1 1 d GU . .
H6C H 0.9552 0.4936 0.8422 0.175 Uiso 1 1 calc R . .
C7C C 0.8408(4) 0.4872(3) 0.8789(3) 0.107(3) Uani 1 1 d U . .
H7C H 0.8229 0.4934 0.8864 0.129 Uiso 1 1 calc R . .
C8C C 0.8426(5) 0.4663(4) 0.8522(4) 0.148(5) Uani 1 1 d U . .
H8C H 0.8286 0.4593 0.8396 0.178 Uiso 1 1 calc R . .
C9C C 0.8732(4) 0.4625(3) 0.8551(3) 0.122(4) Uani 1 1 d U . .
H9C H 0.8837 0.4497 0.8437 0.146 Uiso 1 1 calc R . .
C10C C 0.8873(3) 0.4789(3) 0.8761(2) 0.105(3) Uani 1 1 d U . .
C11C C 0.9319(3) 0.5206(3) 0.9401(2) 0.116(4) Uani 1 1 d DU . .
H11C H 0.9276 0.5332 0.9547 0.139 Uiso 1 1 calc R . .
C12C C 0.9597(3) 0.5069(4) 0.9345(3) 0.143(5) Uani 1 1 d DU . .
H12C H 0.9765 0.5083 0.9454 0.172 Uiso 1 1 calc R . .
C13C C 0.9574(3) 0.4919(3) 0.9109(3) 0.126(4) Uani 1 1 d DU . .
H13C H 0.9723 0.4817 0.9018 0.151 Uiso 1 1 calc R . .
C14C C 0.9287(3) 0.4944(3) 0.9031(2) 0.106(3) Uani 1 1 d DU . .
C15C C 0.9181(4) 0.4803(3) 0.8819(3) 0.109(3) Uani 1 1 d U . .
C16C C 1.0533(4) 0.3939(4) 0.7926(4) 0.135(5) Uani 1 1 d U . .
H16C H 1.0681 0.3853 0.7821 0.162 Uiso 1 1 calc R . .
C17C C 1.0583(4) 0.4154(4) 0.8167(4) 0.137(5) Uani 1 1 d U . .
H17C H 1.0757 0.4227 0.8243 0.165 Uiso 1 1 calc R . .
C18C C 1.0309(4) 0.4201(3) 0.8232(3) 0.119(4) Uani 1 1 d U . .
H18C H 1.0251 0.4314 0.8383 0.142 Uiso 1 1 calc R . .
C19C C 1.0121(3) 0.4074(3) 0.8065(3) 0.106(3) Uani 1 1 d U . .
C20C C 0.9473(3) 0.3574(3) 0.7636(3) 0.102(3) Uani 1 1 d U . .
H20C H 0.9475 0.3426 0.7503 0.122 Uiso 1 1 calc R . .
C21C C 0.9219(3) 0.3677(3) 0.7771(3) 0.108(4) Uani 1 1 d U . .
H21C H 0.9024 0.3621 0.7739 0.130 Uiso 1 1 calc R . .
C22C C 0.9319(3) 0.3879(2) 0.7960(3) 0.093(3) Uani 1 1 d U . .
H22C H 0.9202 0.3987 0.8082 0.112 Uiso 1 1 calc R . .
C23C C 0.9612(3) 0.3895(3) 0.7938(3) 0.102(3) Uani 1 1 d U . .
C24C C 0.9784(3) 0.4049(3) 0.8105(3) 0.094(3) Uani 1 1 d U . .
C25C C 0.8373(4) 0.5560(2) 0.9315(3) 0.124(4) Uani 1 1 d DU . .
C26C C 0.8383(3) 0.5570(2) 0.9038(3) 0.128(4) Uani 1 1 d DU . .
C27C C 0.8656(4) 0.5655(2) 0.8953(3) 0.133(4) Uani 1 1 d DU . .
C28C C 0.8833(4) 0.5719(4) 0.9204(3) 0.159(5) Uani 1 1 d DU . .
C29C C 0.8649(4) 0.5645(3) 0.9416(3) 0.143(4) Uani 1 1 d DU . .
C30C C 0.8117(4) 0.5491(4) 0.9498(5) 0.202(9) Uani 1 1 d DU . .
H30G H 0.8179 0.5503 0.9687 0.302 Uiso 1 1 calc R . .
H30H H 0.8047 0.5295 0.9460 0.302 Uiso 1 1 calc R . .
H30I H 0.7961 0.5631 0.9465 0.302 Uiso 1 1 calc R . .
C31C C 0.8127(5) 0.5491(4) 0.8848(5) 0.208(10) Uani 1 1 d DU . .
H31G H 0.8189 0.5510 0.8660 0.311 Uiso 1 1 calc R . .
H31H H 0.7964 0.5622 0.8883 0.311 Uiso 1 1 calc R . .
H31I H 0.8066 0.5291 0.8882 0.311 Uiso 1 1 calc R . .
C32C C 0.8785(5) 0.5681(4) 0.8676(3) 0.235(11) Uani 1 1 d DU . .
H32G H 0.8836 0.5488 0.8609 0.352 Uiso 1 1 calc R . .
H32H H 0.8959 0.5802 0.8684 0.352 Uiso 1 1 calc R . .
H32I H 0.8643 0.5770 0.8555 0.352 Uiso 1 1 calc R . .
C33C C 0.9150(4) 0.5778(6) 0.9170(6) 0.272(14) Uani 1 1 d DU . .
H33G H 0.9183 0.5877 0.8998 0.407 Uiso 1 1 calc R . .
H33H H 0.9256 0.5594 0.9171 0.407 Uiso 1 1 calc R . .
H33I H 0.9218 0.5900 0.9318 0.407 Uiso 1 1 calc R . .
C34C C 0.8699(7) 0.5658(5) 0.9717(3) 0.229(10) Uani 1 1 d DU . .
H34G H 0.8524 0.5594 0.9812 0.343 Uiso 1 1 calc R . .
H34H H 0.8744 0.5857 0.9770 0.343 Uiso 1 1 calc R . .
H34I H 0.8861 0.5531 0.9765 0.343 Uiso 1 1 calc R . .
C35C C 1.04783(15) 0.36622(19) 0.7276(2) 0.113(4) Uani 1 1 d GDU . .
C36C C 1.0275(2) 0.34474(15) 0.7197(2) 0.111(3) Uani 1 1 d GDU . .
C37C C 1.00100(16) 0.3589(2) 0.71340(18) 0.112(3) Uani 1 1 d GDU . .
C38C C 1.00498(18) 0.3891(2) 0.7174(2) 0.135(4) Uani 1 1 d GDU . .
C39C C 1.03392(19) 0.39361(15) 0.7261(2) 0.123(4) Uani 1 1 d GDU . .
C40C C 1.0782(2) 0.3608(3) 0.7328(4) 0.125(5) Uani 1 1 d DU . .
H40G H 1.0877 0.3789 0.7380 0.188 Uiso 1 1 calc R . .
H40H H 1.0874 0.3531 0.7165 0.188 Uiso 1 1 calc R . .
H40I H 1.0801 0.3466 0.7474 0.188 Uiso 1 1 calc R . .
C41C C 1.0353(3) 0.3134(3) 0.7179(3) 0.124(5) Uani 1 1 d DU . .
H41G H 1.0182 0.3022 0.7124 0.186 Uiso 1 1 calc R . .
H41H H 1.0419 0.3066 0.7356 0.186 Uiso 1 1 calc R . .
H41I H 1.0508 0.3108 0.7047 0.186 Uiso 1 1 calc R . .
C42C C 0.9747(3) 0.3449(4) 0.7016(3) 0.151(6) Uani 1 1 d DU . .
H42G H 0.9775 0.3239 0.7010 0.227 Uiso 1 1 calc R . .
H42H H 0.9715 0.3523 0.6833 0.227 Uiso 1 1 calc R . .
H42I H 0.9578 0.3494 0.7128 0.227 Uiso 1 1 calc R . .
C43C C 0.9837(4) 0.4136(4) 0.7123(4) 0.169(7) Uani 1 1 d DU . .
H43G H 0.9928 0.4321 0.7170 0.253 Uiso 1 1 calc R . .
H43H H 0.9664 0.4107 0.7234 0.253 Uiso 1 1 calc R . .
H43I H 0.9783 0.4138 0.6932 0.253 Uiso 1 1 calc R . .
C44C C 1.0463(3) 0.4230(3) 0.7339(5) 0.185(9) Uani 1 1 d DU . .
H44G H 1.0665 0.4207 0.7394 0.278 Uiso 1 1 calc R . .
H44H H 1.0350 0.4311 0.7489 0.278 Uiso 1 1 calc R . .
H44I H 1.0452 0.4361 0.7184 0.278 Uiso 1 1 calc R . .
N1D N 0.8177(2) 0.4069(2) 0.9983(2) 0.088(3) Uani 1 1 d . . .
N2D N 0.82989(19) 0.3822(2) 1.04066(19) 0.079(2) Uani 1 1 d . . .
N3D N 0.85535(19) 0.4236(2) 1.02517(19) 0.077(2) Uani 1 1 d U . .
C1D C 0.8135(3) 0.3858(2) 1.0169(2) 0.075(3) Uani 1 1 d . . .
C2D C 0.8508(3) 0.4031(3) 1.0428(2) 0.088(4) Uani 1 1 d U . .
C3D C 0.8388(2) 0.4244(3) 1.0040(2) 0.083(3) Uani 1 1 d . . .
N4D N 0.7492(2) 0.3215(2) 1.0053(2) 0.096(3) Uani 1 1 d . . .
C4D C 0.7663(3) 0.3218(3) 1.0255(2) 0.086(3) Uani 1 1 d . . .
H4D H 0.7642 0.3061 1.0378 0.103 Uiso 1 1 calc R . .
C5D C 0.7865(4) 0.3407(3) 1.0318(3) 0.114(5) Uani 1 1 d . . .
H5D H 0.7971 0.3390 1.0481 0.137 Uiso 1 1 calc R . .
C6D C 0.7921(3) 0.3643(3) 1.0133(2) 0.096(4) Uani 1 1 d . . .
C7D C 0.7705(3) 0.3618(4) 0.9893(2) 0.104(5) Uani 1 1 d . . .
H7D H 0.7714 0.3758 0.9753 0.125 Uiso 1 1 calc R . .
C8D C 0.7508(3) 0.3408(4) 0.9876(3) 0.102(4) Uani 1 1 d . . .
H8D H 0.7377 0.3405 0.9728 0.122 Uiso 1 1 calc R . .
N5D N 0.9099(3) 0.3905(3) 1.1067(2) 0.103(3) Uani 1 1 d . . .
C9D C 0.9120(3) 0.4147(4) 1.0897(3) 0.096(4) Uani 1 1 d . . .
H9D H 0.9273 0.4283 1.0917 0.116 Uiso 1 1 calc R . .
C10D C 0.8933(3) 0.4180(3) 1.0721(3) 0.089(3) Uani 1 1 d . . .
H10D H 0.8951 0.4354 1.0621 0.107 Uiso 1 1 calc R . .
C11D C 0.8698(3) 0.4003(3) 1.0644(3) 0.099(4) Uani 1 1 d U . .
C12D C 0.8670(3) 0.3762(4) 1.0837(3) 0.117(4) Uani 1 1 d U . .
H12D H 0.8511 0.3632 1.0824 0.140 Uiso 1 1 calc R . .
C13D C 0.8879(4) 0.3725(3) 1.1038(2) 0.104(4) Uani 1 1 d . . .
H13D H 0.8862 0.3565 1.1157 0.125 Uiso 1 1 calc R . .
N6D N 0.8580(3) 0.4901(3) 0.94618(19) 0.117(5) Uani 1 1 d . . .
C14D C 0.8374(3) 0.4720(4) 0.9425(3) 0.113(5) Uani 1 1 d . . .
H14D H 0.8269 0.4730 0.9261 0.136 Uiso 1 1 calc R . .
C15D C 0.8297(3) 0.4515(3) 0.9606(3) 0.098(4) Uani 1 1 d . . .
H15D H 0.8136 0.4392 0.9575 0.118 Uiso 1 1 calc R . .
C16D C 0.8462(2) 0.4491(2) 0.9841(2) 0.074(3) Uani 1 1 d . . .
C17D C 0.8675(3) 0.4670(3) 0.9886(2) 0.082(3) Uani 1 1 d . . .
H17D H 0.8786 0.4653 1.0047 0.099 Uiso 1 1 calc R . .
C18D C 0.8738(3) 0.4888(3) 0.9701(4) 0.126(6) Uani 1 1 d . . .
H18D H 0.8887 0.5024 0.9736 0.151 Uiso 1 1 calc R . .
C1E C 0.87571(19) 0.3835(2) 0.9563(2) 0.142(4) Uani 1 1 d GDU . .
C2E C 0.8820(2) 0.4064(2) 0.9390(3) 0.180(5) Uani 1 1 d GDU . .
C3E C 0.8654(3) 0.4106(2) 0.9159(2) 0.197(6) Uani 1 1 d GDU . .
H3E H 0.8697 0.4263 0.9041 0.236 Uiso 1 1 calc R . .
C4E C 0.8426(3) 0.3920(3) 0.91013(18) 0.209(6) Uani 1 1 d GU . .
H4E H 0.8313 0.3949 0.8943 0.251 Uiso 1 1 calc R . .
C5E C 0.83636(19) 0.3691(2) 0.92740(17) 0.185(5) Uani 1 1 d GU . .
C6E C 0.85290(17) 0.36489(19) 0.95049(16) 0.149(4) Uani 1 1 d GU . .
C7E C 0.8466(2) 0.3420(2) 0.9678(2) 0.151(4) Uani 1 1 d GDU . .
C8E C 0.8238(2) 0.3234(2) 0.9619(3) 0.194(6) Uani 1 1 d GDU . .
C9E C 0.8073(2) 0.3276(3) 0.9389(3) 0.213(7) Uani 1 1 d GDU . .
H9E H 0.7917 0.3149 0.9349 0.256 Uiso 1 1 calc R . .
C10E C 0.81355(19) 0.3505(3) 0.9216(2) 0.206(6) Uani 1 1 d GU . .
H10E H 0.8022 0.3534 0.9058 0.247 Uiso 1 1 calc R . .
C11E C 0.8193(4) 0.3014(4) 0.9792(4) 0.196(6) Uani 1 1 d DU . .
H11E H 0.8032 0.2891 0.9759 0.235 Uiso 1 1 calc R . .
C12E C 0.8362(4) 0.2955(4) 1.0015(4) 0.200(6) Uani 1 1 d DU . .
H12F H 0.8338 0.2787 1.0122 0.240 Uiso 1 1 calc R . .
C13E C 0.86311(18) 0.3383(2) 0.9887(2) 0.143(4) Uani 1 1 d GDU . .
C14E C 0.8567(2) 0.31605(19) 1.0066(3) 0.173(5) Uani 1 1 d GDU . .
C15E C 0.8727(3) 0.3129(2) 1.0302(2) 0.197(6) Uani 1 1 d GDU . .
H15E H 0.8683 0.2977 1.0424 0.237 Uiso 1 1 calc R . .
C16E C 0.8952(3) 0.3321(2) 1.03582(17) 0.182(6) Uani 1 1 d GU . .
H16E H 0.9061 0.3300 1.0519 0.218 Uiso 1 1 calc R . .
C17E C 0.90159(17) 0.3543(2) 1.01790(16) 0.187(5) Uani 1 1 d GU . .
C18E C 0.88556(16) 0.35744(17) 0.99434(16) 0.138(4) Uani 1 1 d GU . .
C19E C 0.8920(2) 0.3797(2) 0.97642(19) 0.137(4) Uani 1 1 d GDU . .
C20E C 0.9144(2) 0.39883(19) 0.9821(3) 0.184(6) Uani 1 1 d GDU . .
C21E C 0.93046(18) 0.3957(2) 1.0056(3) 0.198(6) Uani 1 1 d GDU . .
H21E H 0.9458 0.4088 1.0095 0.237 Uiso 1 1 calc R . .
C22E C 0.92404(18) 0.3735(3) 1.0235(2) 0.189(6) Uani 1 1 d GU . .
H22E H 0.9350 0.3713 1.0396 0.227 Uiso 1 1 calc R . .
C23E C 0.9208(4) 0.4204(3) 0.9646(4) 0.204(6) Uani 1 1 d DU . .
H23E H 0.9373 0.4323 0.9677 0.244 Uiso 1 1 calc R . .
C24E C 0.9032(4) 0.4254(4) 0.9418(4) 0.198(6) Uani 1 1 d DU . .
H24E H 0.9063 0.4409 0.9296 0.237 Uiso 1 1 calc R . .
O1F O 0.9056(4) 0.2566(3) 0.9883(3) 0.188(5) Uani 1 1 d DU . .
O2F O 0.9670(3) 0.3306(3) 0.9785(3) 0.161(4) Uani 1 1 d DU . .
O3F O 0.8993(3) 0.3752(3) 0.8614(2) 0.163(4) Uani 1 1 d DU . .
O4F O 0.8317(3) 0.2985(4) 0.8702(4) 0.229(7) Uani 1 1 d DU . .
N1F N 0.9356(3) 0.2934(3) 0.9829(3) 0.158(4) Uani 1 1 d DU . .
N2F N 0.8646(3) 0.3366(3) 0.8653(3) 0.176(5) Uani 1 1 d DU . .
C1F C 0.87046(13) 0.30558(19) 0.9021(2) 0.140(5) Uani 1 1 d GDU . .
C2F C 0.86032(16) 0.28122(18) 0.9156(3) 0.170(8) Uani 1 1 d GU . .
H2F H 0.8439 0.2711 0.9089 0.204 Uiso 1 1 calc R . .
C3F C 0.8742(2) 0.27172(14) 0.9388(3) 0.193(10) Uani 1 1 d GU . .
H3F H 0.8673 0.2551 0.9481 0.231 Uiso 1 1 calc R . .
C4F C 0.8982(2) 0.28658(15) 0.9486(2) 0.149(5) Uani 1 1 d GDU . .
C5F C 0.90836(14) 0.31094(12) 0.93505(14) 0.132(6) Uani 1 1 d G . .
C6F C 0.89448(12) 0.32044(13) 0.91180(14) 0.106(5) Uani 1 1 d G . .
C7F C 0.90461(16) 0.34479(15) 0.89828(14) 0.122(4) Uani 1 1 d GDU . .
C8F C 0.92863(16) 0.35965(13) 0.90801(17) 0.099(4) Uani 1 1 d G . .
H8F H 0.9356 0.3763 0.8988 0.119 Uiso 1 1 calc R . .
C9F C 0.94252(13) 0.35016(16) 0.93126(17) 0.086(3) Uani 1 1 d G . .
H9F H 0.9589 0.3603 0.9379 0.103 Uiso 1 1 calc R . .
C10F C 0.93238(15) 0.32580(17) 0.94478(14) 0.122(5) Uani 1 1 d GDU . .
C11F C 0.9467(3) 0.3175(3) 0.9695(3) 0.120(4) Uani 1 1 d DU . .
C12F C 0.9499(4) 0.2842(5) 1.0075(4) 0.183(8) Uani 1 1 d DU . .
H12J H 0.9398 0.2674 1.0150 0.274 Uiso 1 1 calc R . .
H12K H 0.9496 0.3001 1.0206 0.274 Uiso 1 1 calc R . .
H12L H 0.9701 0.2790 1.0035 0.274 Uiso 1 1 calc R . .
C13F C 0.9116(4) 0.2784(4) 0.9724(3) 0.158(5) Uani 1 1 d DU . .
C14F C 0.8563(4) 0.3118(4) 0.8795(3) 0.167(6) Uani 1 1 d DU . .
C15F C 0.8580(6) 0.3403(8) 0.8378(4) 0.303(15) Uani 1 1 d DU . .
H15J H 0.8676 0.3578 0.8310 0.455 Uiso 1 1 calc R . .
H15K H 0.8369 0.3423 0.8357 0.455 Uiso 1 1 calc R . .
H15L H 0.8647 0.3234 0.8276 0.455 Uiso 1 1 calc R . .
C16F C 0.8904(4) 0.3518(4) 0.8738(4) 0.163(6) Uani 1 1 d DU . .
C1G C 0.9847(2) 0.3241(3) 0.8772(3) 0.160(5) Uani 1 1 d GU . .
C2G C 0.9707(2) 0.2993(2) 0.88610(19) 0.117(3) Uani 1 1 d GU . .
C3G C 0.9478(2) 0.28790(19) 0.8713(2) 0.115(3) Uani 1 1 d GDU . .
C4G C 0.9390(2) 0.3014(3) 0.8476(2) 0.154(4) Uani 1 1 d GDU . .
C5G C 0.9530(3) 0.3262(3) 0.8387(2) 0.187(6) Uani 1 1 d GU . .
H5G H 0.9470 0.3354 0.8225 0.224 Uiso 1 1 calc R . .
C6G C 0.9759(3) 0.3376(2) 0.8535(3) 0.187(6) Uani 1 1 d GU . .
H6G H 0.9855 0.3546 0.8475 0.225 Uiso 1 1 calc R . .
C7G C 1.0092(4) 0.3347(4) 0.8834(4) 0.182(5) Uani 1 1 d DU . .
H7G H 1.0192 0.3480 0.8720 0.218 Uiso 1 1 calc R . .
C8G C 1.0204(4) 0.3252(4) 0.9086(5) 0.203(7) Uani 1 1 d DU . .
H8G H 1.0355 0.3350 0.9179 0.244 Uiso 1 1 calc R . .
C9G C 1.0072(2) 0.3003(2) 0.9183(3) 0.179(5) Uani 1 1 d GDU . .
C10G C 1.0190(2) 0.2890(3) 0.9419(3) 0.180(6) Uani 1 1 d GDU . .
H10G H 1.0358 0.2976 0.9496 0.216 Uiso 1 1 calc R . .
C11G C 1.0063(3) 0.2650(3) 0.95413(18) 0.179(5) Uani 1 1 d GDU . .
H11G H 1.0144 0.2573 0.9702 0.215 Uiso 1 1 calc R . .
C12G C 0.9819(3) 0.2524(2) 0.9428(2) 0.150(4) Uani 1 1 d GDU . .
C13G C 0.97005(18) 0.2637(2) 0.9193(2) 0.116(3) Uani 1 1 d GDU . .
C14G C 0.9828(2) 0.2877(2) 0.90704(19) 0.121(3) Uani 1 1 d GU . .
C15G C 0.9651(4) 0.2288(4) 0.9498(4) 0.203(7) Uani 1 1 d DU . .
H15G H 0.9704 0.2206 0.9667 0.244 Uiso 1 1 calc R . .
C16G C 0.9416(4) 0.2141(4) 0.9371(3) 0.179(5) Uani 1 1 d DU . .
H16G H 0.9349 0.1960 0.9436 0.214 Uiso 1 1 calc R . .
C17G C 0.9288(3) 0.2270(2) 0.9147(2) 0.161(5) Uani 1 1 d GDU . .
C18G C 0.9048(3) 0.2165(2) 0.9008(3) 0.187(5) Uani 1 1 d GDU . .
H18G H 0.8947 0.2000 0.9074 0.225 Uiso 1 1 calc R . .
C19G C 0.8957(2) 0.2300(3) 0.8772(3) 0.205(6) Uani 1 1 d GU . .
H19G H 0.8794 0.2228 0.8677 0.245 Uiso 1 1 calc R . .
C20G C 0.9106(2) 0.2540(3) 0.8676(2) 0.160(5) Uani 1 1 d GDU . .
C21G C 0.9345(2) 0.26457(18) 0.8815(2) 0.106(3) Uani 1 1 d GDU . .
C22G C 0.94360(19) 0.2511(2) 0.9051(2) 0.113(3) Uani 1 1 d GDU . .
C23G C 0.9011(4) 0.2668(4) 0.8447(3) 0.190(6) Uani 1 1 d DU . .
H23G H 0.8836 0.2607 0.8365 0.228 Uiso 1 1 calc R . .
C24G C 0.9171(4) 0.2887(4) 0.8334(4) 0.206(7) Uani 1 1 d DU . .
H24G H 0.9130 0.2951 0.8155 0.247 Uiso 1 1 calc R . .
N1H N 0.98640(19) 0.2393(2) 0.83303(19) 0.077(2) Uani 1 1 d . . .
N2H N 1.00286(18) 0.21775(18) 0.87297(16) 0.071(2) Uani 1 1 d . . .
N3H N 1.02711(17) 0.25731(18) 0.85453(16) 0.064(2) Uani 1 1 d . . .
C1H C 0.9841(2) 0.2191(3) 0.8519(2) 0.074(3) Uani 1 1 d . . .
C2H C 1.0244(2) 0.2376(2) 0.8725(2) 0.065(2) Uani 1 1 d . . .
C3H C 1.0090(2) 0.2593(2) 0.83494(19) 0.070(3) Uani 1 1 d . . .
N4H N 0.9119(3) 0.1623(2) 0.8478(2) 0.097(3) Uani 1 1 d . . .
C4H C 0.9325(3) 0.1604(3) 0.8664(2) 0.086(3) Uani 1 1 d . . .
H4H H 0.9311 0.1455 0.8796 0.104 Uiso 1 1 calc R . .
C5H C 0.9550(2) 0.1782(2) 0.8675(2) 0.074(3) Uani 1 1 d . . .
H5H H 0.9682 0.1761 0.8820 0.089 Uiso 1 1 calc R . .
C6H C 0.9599(2) 0.1986(2) 0.8498(2) 0.072(3) Uani 1 1 d . . .
C7H C 0.9383(3) 0.2023(3) 0.8303(3) 0.098(4) Uani 1 1 d . . .
H7H H 0.9385 0.2185 0.8185 0.117 Uiso 1 1 calc R . .
C8H C 0.9167(3) 0.1819(4) 0.8285(4) 0.122(6) Uani 1 1 d . . .
H8H H 0.9047 0.1818 0.8130 0.146 Uiso 1 1 calc R . .
N5H N 1.0808(3) 0.2360(3) 0.9393(2) 0.107(4) Uani 1 1 d . . .
C9H C 1.0850(3) 0.2554(3) 0.9205(3) 0.104(4) Uani 1 1 d . . .
H9H H 1.1006 0.2686 0.9225 0.125 Uiso 1 1 calc R . .
C10H C 1.0672(3) 0.2573(3) 0.8975(2) 0.100(4) Uani 1 1 d . . .
H10H H 1.0707 0.2711 0.8837 0.120 Uiso 1 1 calc R . .
C11H C 1.0438(2) 0.2375(3) 0.8963(2) 0.093(4) Uani 1 1 d . . .
C12H C 1.0426(3) 0.2174(3) 0.9149(2) 0.093(4) Uani 1 1 d . . .
H12H H 1.0284 0.2026 0.9137 0.112 Uiso 1 1 calc R . .
C13H C 1.0614(3) 0.2174(3) 0.9359(3) 0.094(4) Uani 1 1 d . . .
H13H H 1.0598 0.2023 0.9488 0.113 Uiso 1 1 calc R . .
N6H N 1.0141(2) 0.3285(2) 0.7812(2) 0.083(3) Uani 1 1 d . . .
C14H C 0.9945(3) 0.3088(3) 0.7780(2) 0.084(3) Uani 1 1 d . . .
H14H H 0.9813 0.3117 0.7636 0.100 Uiso 1 1 calc R . .
C15H C 0.9904(3) 0.2840(3) 0.7929(2) 0.094(4) Uani 1 1 d . . .
H15H H 0.9755 0.2702 0.7899 0.113 Uiso 1 1 calc R . .
C16H C 1.0129(2) 0.2820(2) 0.81483(19) 0.075(3) Uani 1 1 d . . .
C17H C 1.0337(2) 0.3024(2) 0.8180(2) 0.076(3) Uani 1 1 d . . .
H17H H 1.0479 0.3011 0.8318 0.091 Uiso 1 1 calc R . .
C18H C 1.0332(2) 0.3253(3) 0.8001(3) 0.091(4) Uani 1 1 d . . .
H18H H 1.0479 0.3396 0.8017 0.110 Uiso 1 1 calc R . .
C1I C 1.0641(3) 0.1929(4) 0.8374(4) 0.215(6) Uani 1 1 d GDU . .
C2I C 1.0768(4) 0.2168(4) 0.8251(3) 0.204(5) Uani 1 1 d GDU . .
C3I C 1.1017(4) 0.2290(3) 0.8361(3) 0.229(7) Uani 1 1 d GDU . .
C4I C 1.1138(3) 0.2173(4) 0.8594(3) 0.225(7) Uani 1 1 d GDU . .
H4I H 1.1308 0.2256 0.8669 0.270 Uiso 1 1 calc R . .
C5I C 1.1011(4) 0.1934(4) 0.8716(2) 0.245(8) Uani 1 1 d GDU . .
H5I H 1.1094 0.1854 0.8875 0.294 Uiso 1 1 calc R . .
C6I C 1.0762(4) 0.1812(3) 0.8606(4) 0.224(7) Uani 1 1 d GDU . .
C7I C 1.0614(5) 0.1594(4) 0.8702(4) 0.236(8) Uani 1 1 d DU . .
H7I H 1.0706 0.1505 0.8853 0.283 Uiso 1 1 calc R . .
C8I C 1.0359(5) 0.1464(6) 0.8636(4) 0.245(8) Uani 1 1 d DU . .
H8I H 1.0264 0.1330 0.8751 0.294 Uiso 1 1 calc R . .
C9I C 1.0252(4) 0.1541(4) 0.8396(3) 0.231(7) Uani 1 1 d GDU . .
C10I C 1.0009(4) 0.1423(3) 0.8273(4) 0.270(9) Uani 1 1 d GDU . .
H10I H 0.9909 0.1266 0.8355 0.324 Uiso 1 1 calc R . .
C11I C 0.9912(3) 0.1533(4) 0.8028(4) 0.250(8) Uani 1 1 d GDU . .
H11I H 0.9747 0.1451 0.7943 0.300 Uiso 1 1 calc R . .
C12I C 1.0059(4) 0.1761(4) 0.7906(3) 0.232(7) Uani 1 1 d GDU . .
C13I C 1.0301(4) 0.1880(3) 0.8030(4) 0.243(7) Uani 1 1 d GDU . .
C14I C 1.0398(3) 0.1770(4) 0.8275(4) 0.220(6) Uani 1 1 d GDU . .
C15I C 0.9939(5) 0.1873(5) 0.7686(4) 0.247(8) Uani 1 1 d DU . .
H15I H 0.9778 0.1780 0.7604 0.296 Uiso 1 1 calc R . .
C16I C 1.0051(5) 0.2122(5) 0.7580(5) 0.243(8) Uani 1 1 d DU . .
H16I H 0.9941 0.2222 0.7447 0.291 Uiso 1 1 calc R . .
C17I C 1.0294(3) 0.2227(4) 0.7649(3) 0.217(7) Uani 1 1 d GDU . .
C18I C 1.0394(4) 0.2122(3) 0.7895(3) 0.202(5) Uani 1 1 d GDU . .
C19I C 1.0630(4) 0.2252(4) 0.8020(2) 0.205(5) Uani 1 1 d GDU . .
C20I C 1.0767(3) 0.2487(4) 0.7899(4) 0.235(7) Uani 1 1 d GDU . .
C21I C 1.0667(4) 0.2592(3) 0.7653(4) 0.231(7) Uani 1 1 d GDU . .
H21I H 1.0761 0.2752 0.7570 0.277 Uiso 1 1 calc R . .
C22I C 1.0431(4) 0.2461(4) 0.7528(2) 0.217(7) Uani 1 1 d GDU . .
H22I H 1.0363 0.2533 0.7360 0.260 Uiso 1 1 calc R . .
C23I C 1.1000(5) 0.2628(5) 0.8001(5) 0.237(8) Uani 1 1 d DU . .
H23I H 1.1068 0.2802 0.7920 0.285 Uiso 1 1 calc R . .
C24I C 1.1135(5) 0.2514(4) 0.8226(4) 0.238(8) Uani 1 1 d DU . .
H24I H 1.1313 0.2594 0.8285 0.285 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N1A 2.087(10) . ?
Ir1 N2A 2.110(10) . ?
Ir1 C26A 2.154(8) . ?
Ir1 N4D 2.172(12) . ?
Ir1 C27A 2.176(8) . ?
Ir1 C25A 2.181(9) . ?
Ir1 C28A 2.217(9) . ?
Ir1 C29A 2.220(9) . ?
Ir2 N4A 2.008(12) . ?
Ir2 N3A 2.076(12) . ?
Ir2 C35A 2.087(9) . ?
Ir2 C39A 2.110(11) . ?
Ir2 N4H 2.121(12) . ?
Ir2 C36A 2.165(11) . ?
Ir2 C38A 2.200(10) . ?
Ir2 C37A 2.233(11) . ?
Ir3 N1B 1.888(12) . ?
Ir3 N2B 2.063(12) . ?
Ir3 C25B 2.098(12) . ?
Ir3 C26B 2.110(13) . ?
Ir3 N5D 2.168(11) . ?
Ir3 C29B 2.245(17) . ?
Ir3 C27B 2.264(16) . ?
Ir3 C28B 2.342(16) . ?
Ir4 N4B 2.002(15) . ?
Ir4 N3B 2.067(10) . ?
Ir4 C36B 2.152(10) . ?
Ir4 C35B 2.180(9) . ?
Ir4 C37B 2.186(10) . ?
Ir4 N5H 2.193(10) . ?
Ir4 C39B 2.231(11) . ?
Ir4 C38B 2.234(11) . ?
Ir5 N2C 2.073(9) . ?
Ir5 N1C 2.092(10) . ?
Ir5 C29C 2.151(11) . ?
Ir5 C25C 2.172(11) . ?
Ir5 C27C 2.188(13) . ?
Ir5 C26C 2.195(13) . ?
Ir5 N6D 2.206(14) . ?
Ir5 C28C 2.230(17) . ?
Ir6 N4C 2.076(9) . ?
Ir6 N3C 2.107(11) . ?
Ir6 N6H 2.149(10) . ?
Ir6 C36C 2.185(9) . ?
Ir6 C37C 2.189(9) . ?
Ir6 C35C 2.195(9) . ?
Ir6 C38C 2.203(10) . ?
Ir6 C39C 2.206(10) . ?
N1A C7A 1.247(17) . ?
N1A C10A 1.522(16) . ?
N2A C11A 1.341(17) . ?
N2A C14A 1.389(15) . ?
N3A C16A 1.387(14) . ?
N3A C19A 1.423(13) . ?
N4A C20A 1.378(18) . ?
N4A C23A 1.552(17) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C1A C15A 1.604(13) . ?
C2A C3A 1.3900 . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C4A C24A 1.506(14) . ?
C5A C6A 1.3900 . ?
C7A C8A 1.425(19) . ?
C8A C9A 1.45(2) . ?
C9A C10A 1.310(18) . ?
C10A C15A 1.466(19) . ?
C11A C12A 1.482(19) . ?
C12A C13A 1.317(18) . ?
C13A C14A 1.479(17) . ?
C14A C15A 1.294(17) . ?
C16A C17A 1.344(15) . ?
C17A C18A 1.389(15) . ?
C18A C19A 1.446(14) . ?
C19A C24A 1.308(17) . ?
C20A C21A 1.35(2) . ?
C21A C22A 1.38(2) . ?
C22A C23A 1.41(2) . ?
C23A C24A 1.373(18) . ?
C25A C26A 1.4200 . ?
C25A C29A 1.4200 . ?
C25A C30A 1.482(11) . ?
C26A C27A 1.4200 . ?
C26A C31A 1.518(11) . ?
C27A C28A 1.4200 . ?
C27A C32A 1.509(11) . ?
C28A C29A 1.4200 . ?
C28A C33A 1.538(12) . ?
C29A C34A 1.520(12) . ?
C35A C39A 1.4200 . ?
C35A C36A 1.4200 . ?
C35A C40A 1.526(6) . ?
C36A C37A 1.4200 . ?
C36A C41A 1.537(6) . ?
C37A C38A 1.4200 . ?
C37A C42A 1.531(6) . ?
C38A C39A 1.4200 . ?
C38A C43A 1.535(6) . ?
C39A C44A 1.525(6) . ?
N1B C7B 1.404(15) . ?
N1B C10B 1.518(15) . ?
N2B C11B 1.345(15) . ?
N2B C14B 1.430(14) . ?
N3B C16B 1.406(15) . ?
N3B C19B 1.428(13) . ?
N4B C20B 1.327(15) . ?
N4B C23B 1.483(15) . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C1B C15B 1.604(18) . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C4B C5B 1.3900 . ?
C4B C24B 1.438(16) . ?
C5B C6B 1.3900 . ?
C7B C8B 1.402(16) . ?
C8B C9B 1.370(16) . ?
C9B C10B 1.411(16) . ?
C10B C15B 1.32(2) . ?
C11B C12B 1.428(16) . ?
C12B C13B 1.362(16) . ?
C13B C14B 1.413(15) . ?
C14B C15B 1.39(2) . ?
C16B C17B 1.432(15) . ?
C17B C18B 1.389(15) . ?
C18B C19B 1.453(14) . ?
C19B C24B 1.46(2) . ?
C20B C21B 1.407(16) . ?
C21B C22B 1.411(16) . ?
C22B C23B 1.378(16) . ?
C23B C24B 1.40(2) . ?
C25B C26B 1.4200 . ?
C25B C29B 1.4200 . ?
C25B C30B 1.451(15) . ?
C26B C27B 1.4200 . ?
C26B C31B 1.484(17) . ?
C27B C28B 1.4200 . ?
C27B C32B 1.473(17) . ?
C28B C29B 1.4200 . ?
C28B C33B 1.546(17) . ?
C29B C34B 1.524(17) . ?
C35B C39B 1.4200 . ?
C35B C36B 1.4200 . ?
C35B C40B 1.538(6) . ?
C36B C37B 1.4200 . ?
C36B C41B 1.538(6) . ?
C37B C38B 1.4200 . ?
C37B C42B 1.543(6) . ?
C38B C39B 1.4200 . ?
C38B C43B 1.535(6) . ?
C39B C44B 1.545(6) . ?
N1C C7C 1.232(17) . ?
N1C C10C 1.410(17) . ?
N2C C14C 1.377(12) . ?
N2C C11C 1.378(12) . ?
N3C C16C 1.275(19) . ?
N3C C19C 1.331(17) . ?
N4C C20C 1.299(16) . ?
N4C C23C 1.432(16) . ?
C1C C2C 1.3900 . ?
C1C C6C 1.3900 . ?
C1C C15C 1.487(14) . ?
C2C C3C 1.3900 . ?
C3C C4C 1.3900 . ?
C4C C5C 1.3900 . ?
C4C C24C 1.463(14) . ?
C5C C6C 1.3900 . ?
C7C C8C 1.64(2) . ?
C8C C9C 1.43(3) . ?
C9C C10C 1.445(19) . ?
C10C C15C 1.45(2) . ?
C11C C12C 1.456(14) . ?
C12C C13C 1.363(15) . ?
C13C C14C 1.381(14) . ?
C14C C15C 1.333(17) . ?
C16C C17C 1.57(2) . ?
C17C C18C 1.32(2) . ?
C18C C19C 1.335(19) . ?
C19C C24C 1.57(2) . ?
C20C C21C 1.433(18) . ?
C21C C22C 1.401(19) . ?
C22C C23C 1.358(17) . ?
C23C C24C 1.349(18) . ?
C25C C26C 1.374(19) . ?
C25C C29C 1.42(2) . ?
C25C C30C 1.524(15) . ?
C26C C27C 1.386(17) . ?
C26C C31C 1.555(16) . ?
C27C C32C 1.498(9) . ?
C27C C28C 1.52(2) . ?
C28C C29C 1.40(2) . ?
C28C C33C 1.497(16) . ?
C29C C34C 1.512(16) . ?
C35C C36C 1.4200 . ?
C35C C39C 1.4200 . ?
C35C C40C 1.448(12) . ?
C36C C37C 1.4200 . ?
C36C C41C 1.494(13) . ?
C37C C38C 1.4200 . ?
C37C C42C 1.494(13) . ?
C38C C39C 1.4200 . ?
C38C C43C 1.519(13) . ?
C39C C44C 1.520(15) . ?
N1D C3D 1.297(15) . ?
N1D C1D 1.356(14) . ?
N2D C2D 1.367(17) . ?
N2D C1D 1.409(14) . ?
N3D C3D 1.300(14) . ?
N3D C2D 1.308(15) . ?
C1D C6D 1.412(18) . ?
C2D C11D 1.390(18) . ?
C3D C16D 1.545(17) . ?
N4D C8D 1.254(17) . ?
N4D C4D 1.278(15) . ?
C4D C5D 1.315(19) . ?
C5D C6D 1.45(2) . ?
C6D C7D 1.556(19) . ?
C7D C8D 1.33(2) . ?
N5D C13D 1.321(18) . ?
N5D C9D 1.402(18) . ?
C9D C10D 1.236(17) . ?
C10D C11D 1.413(19) . ?
C11D C12D 1.469(19) . ?
C12D C13D 1.40(2) . ?
N6D C14D 1.278(18) . ?
N6D C18D 1.394(19) . ?
C14D C15D 1.35(2) . ?
C15D C16D 1.395(18) . ?
C16D C17D 1.305(16) . ?
C17D C18D 1.39(2) . ?
C1E C19E 1.261(13) . ?
C1E C2E 1.3900 . ?
C1E C6E 1.3900 . ?
C2E C24E 1.321(15) . ?
C2E C3E 1.3900 . ?
C3E C4E 1.3900 . ?
C4E C5E 1.3900 . ?
C5E C6E 1.3900 . ?
C5E C10E 1.3900 . ?
C6E C7E 1.3900 . ?
C7E C13E 1.299(14) . ?
C7E C8E 1.3900 . ?
C8E C11E 1.343(14) . ?
C8E C9E 1.3900 . ?
C9E C10E 1.3900 . ?
C11E C12E 1.378(16) . ?
C12E C14E 1.363(14) . ?
C13E C14E 1.3900 . ?
C13E C18E 1.3900 . ?
C14E C15E 1.3900 . ?
C15E C16E 1.3900 . ?
C16E C17E 1.3900 . ?
C17E C18E 1.3900 . ?
C17E C22E 1.3900 . ?
C18E C19E 1.3900 . ?
C19E C20E 1.3900 . ?
C20E C23E 1.354(15) . ?
C20E C21E 1.3900 . ?
C21E C22E 1.3900 . ?
C23E C24E 1.411(16) . ?
O1F C13F 1.31(2) . ?
O2F C11F 1.204(19) . ?
O3F C16F 1.31(2) . ?
O4F C14F 1.37(2) . ?
N1F C11F 1.394(14) . ?
N1F C13F 1.403(15) . ?
N1F C12F 1.454(15) . ?
N2F C14F 1.397(15) . ?
N2F C15F 1.408(16) . ?
N2F C16F 1.442(15) . ?
C1F C14F 1.328(15) . ?
C1F C2F 1.3900 . ?
C1F C6F 1.3900 . ?
C2F C3F 1.3900 . ?
C3F C4F 1.3900 . ?
C4F C13F 1.386(15) . ?
C4F C5F 1.3900 . ?
C5F C6F 1.3900 . ?
C5F C10F 1.3900 . ?
C6F C7F 1.3900 . ?
C7F C8F 1.3900 . ?
C7F C16F 1.418(15) . ?
C8F C9F 1.3900 . ?
C9F C10F 1.3900 . ?
C10F C11F 1.442(14) . ?
C1G C7G 1.27(2) . ?
C1G C2G 1.3900 . ?
C1G C6G 1.3900 . ?
C2G C14G 1.295(12) . ?
C2G C3G 1.3900 . ?
C3G C21G 1.338(12) . ?
C3G C4G 1.3900 . ?
C4G C24G 1.361(15) . ?
C4G C5G 1.3900 . ?
C5G C6G 1.3900 . ?
C7G C8G 1.425(17) . ?
C8G C9G 1.387(15) . ?
C9G C10G 1.3900 . ?
C9G C14G 1.3900 . ?
C10G C11G 1.3900 . ?
C11G C12G 1.3900 . ?
C12G C15G 1.380(15) . ?
C12G C13G 1.3900 . ?
C13G C14G 1.3900 . ?
C13G C22G 1.526(11) . ?
C15G C16G 1.428(17) . ?
C16G C17G 1.390(14) . ?
C17G C18G 1.3900 . ?
C17G C22G 1.3900 . ?
C18G C19G 1.3900 . ?
C19G C20G 1.3900 . ?
C20G C23G 1.351(15) . ?
C20G C21G 1.3900 . ?
C21G C22G 1.3900 . ?
C23G C24G 1.374(17) . ?
N1H C1H 1.324(14) . ?
N1H C3H 1.397(14) . ?
N2H C2H 1.354(13) . ?
N2H C1H 1.360(13) . ?
N3H C2H 1.278(12) . ?
N3H C3H 1.286(12) . ?
C1H C6H 1.467(16) . ?
C2H C11H 1.480(15) . ?
C3H C16H 1.456(15) . ?
N4H C4H 1.330(16) . ?
N4H C8H 1.33(2) . ?
C4H C5H 1.325(16) . ?
C5H C6H 1.306(15) . ?
C6H C7H 1.399(17) . ?
C7H C8H 1.37(2) . ?
N5H C13H 1.249(16) . ?
N5H C9H 1.306(19) . ?
C9H C10H 1.409(17) . ?
C10H C11H 1.418(18) . ?
C11H C12H 1.309(17) . ?
C12H C13H 1.356(17) . ?
N6H C14H 1.294(15) . ?
N6H C18H 1.297(14) . ?
C14H C15H 1.373(17) . ?
C15H C16H 1.506(15) . ?
C16H C17H 1.357(15) . ?
C17H C18H 1.377(16) . ?
C1I C2I 1.3900 . ?
C1I C6I 1.3900 . ?
C1I C14I 1.426(15) . ?
C2I C19I 1.370(13) . ?
C2I C3I 1.3900 . ?
C3I C24I 1.347(16) . ?
C3I C4I 1.3900 . ?
C4I C5I 1.3900 . ?
C5I C6I 1.3900 . ?
C6I C7I 1.305(15) . ?
C7I C8I 1.363(17) . ?
C8I C9I 1.335(15) . ?
C9I C10I 1.3900 . ?
C9I C14I 1.3900 . ?
C10I C11I 1.3900 . ?
C11I C12I 1.3900 . ?
C12I C15I 1.325(15) . ?
C12I C13I 1.3900 . ?
C13I C18I 1.369(14) . ?
C13I C14I 1.3900 . ?
C15I C16I 1.367(17) . ?
C16I C17I 1.271(15) . ?
C17I C18I 1.3900 . ?
C17I C22I 1.3900 . ?
C18I C19I 1.3900 . ?
C19I C20I 1.3900 . ?
C20I C23I 1.355(16) . ?
C20I C21I 1.3900 . ?
C21I C22I 1.3900 . ?
C23I C24I 1.384(17) . ?

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
N1A Ir1 N2A 87.4(4) . . ?
N1A Ir1 C26A 111.3(4) . . ?
N2A Ir1 C26A 160.5(4) . . ?
N1A Ir1 N4D 87.1(5) . . ?
N2A Ir1 N4D 83.6(4) . . ?
C26A Ir1 N4D 102.2(3) . . ?
N1A Ir1 C27A 149.3(4) . . ?
N2A Ir1 C27A 123.2(4) . . ?
C26A Ir1 C27A 38.28(12) . . ?
N4D Ir1 C27A 95.8(3) . . ?
N1A Ir1 C25A 93.8(4) . . ?
N2A Ir1 C25A 139.3(4) . . ?
C26A Ir1 C25A 38.23(13) . . ?
N4D Ir1 C25A 137.0(4) . . ?
C27A Ir1 C25A 63.64(15) . . ?
N1A Ir1 C28A 149.4(4) . . ?
N2A Ir1 C28A 97.7(4) . . ?
C26A Ir1 C28A 63.41(15) . . ?
N4D Ir1 C28A 123.3(4) . . ?
C27A Ir1 C28A 37.70(13) . . ?
C25A Ir1 C28A 62.98(16) . . ?
N1A Ir1 C29A 112.2(4) . . ?
N2A Ir1 C29A 105.2(4) . . ?
C26A Ir1 C29A 63.36(16) . . ?
N4D Ir1 C29A 158.7(4) . . ?
C27A Ir1 C29A 63.01(16) . . ?
C25A Ir1 C29A 37.63(14) . . ?
C28A Ir1 C29A 37.33(13) . . ?
N4A Ir2 N3A 88.2(4) . . ?
N4A Ir2 C35A 98.7(5) . . ?
N3A Ir2 C35A 120.6(4) . . ?
N4A Ir2 C39A 105.4(5) . . ?
N3A Ir2 C39A 156.6(4) . . ?
C35A Ir2 C39A 39.54(17) . . ?
N4A Ir2 N4H 90.2(4) . . ?
N3A Ir2 N4H 86.4(4) . . ?
C35A Ir2 N4H 151.6(4) . . ?
C39A Ir2 N4H 112.1(4) . . ?
N4A Ir2 C36A 126.5(5) . . ?
N3A Ir2 C36A 91.6(4) . . ?
C35A Ir2 C36A 38.97(16) . . ?
C39A Ir2 C36A 65.01(18) . . ?
N4H Ir2 C36A 143.2(5) . . ?
N4A Ir2 C38A 139.8(6) . . ?
N3A Ir2 C38A 132.0(6) . . ?
C35A Ir2 C38A 64.74(19) . . ?
C39A Ir2 C38A 38.40(16) . . ?
N4H Ir2 C38A 91.2(4) . . ?
C36A Ir2 C38A 63.5(2) . . ?
N4A Ir2 C37A 162.6(4) . . ?
N3A Ir2 C37A 98.0(5) . . ?
C35A Ir2 C37A 64.2(2) . . ?
C39A Ir2 C37A 63.81(19) . . ?
N4H Ir2 C37A 106.3(4) . . ?
C36A Ir2 C37A 37.63(18) . . ?
C38A Ir2 C37A 37.35(16) . . ?
N1B Ir3 N2B 90.3(6) . . ?
N1B Ir3 C25B 105.5(7) . . ?
N2B Ir3 C25B 157.2(6) . . ?
N1B Ir3 C26B 144.7(7) . . ?
N2B Ir3 C26B 122.2(7) . . ?
C25B Ir3 C26B 39.44(18) . . ?
N1B Ir3 N5D 84.7(5) . . ?
N2B Ir3 N5D 86.9(4) . . ?
C25B Ir3 N5D 110.5(6) . . ?
C26B Ir3 N5D 108.3(6) . . ?
N1B Ir3 C29B 85.5(6) . . ?
N2B Ir3 C29B 130.6(6) . . ?
C25B Ir3 C29B 38.0(2) . . ?
C26B Ir3 C29B 63.6(2) . . ?
N5D Ir3 C29B 141.3(7) . . ?
N1B Ir3 C27B 138.9(7) . . ?
N2B Ir3 C27B 93.8(5) . . ?
C25B Ir3 C27B 63.4(2) . . ?
C26B Ir3 C27B 37.7(2) . . ?
N5D Ir3 C27B 136.3(7) . . ?
C29B Ir3 C27B 61.3(3) . . ?
N1B Ir3 C28B 103.1(7) . . ?
N2B Ir3 C28B 98.8(5) . . ?
C25B Ir3 C28B 62.0(3) . . ?
C26B Ir3 C28B 61.9(3) . . ?
N5D Ir3 C28B 170.2(5) . . ?
C29B Ir3 C28B 36.0(2) . . ?
C27B Ir3 C28B 35.9(2) . . ?
N4B Ir4 N3B 88.8(5) . . ?
N4B Ir4 C36B 96.0(5) . . ?
N3B Ir4 C36B 133.6(4) . . ?
N4B Ir4 C35B 115.5(4) . . ?
N3B Ir4 C35B 98.9(4) . . ?
C36B Ir4 C35B 38.27(14) . . ?
N4B Ir4 C37B 112.3(5) . . ?
N3B Ir4 C37B 156.6(4) . . ?
C36B Ir4 C37B 38.21(17) . . ?
C35B Ir4 C37B 63.51(18) . . ?
N4B Ir4 N5H 87.0(5) . . ?
N3B Ir4 N5H 88.3(4) . . ?
C36B Ir4 N5H 138.0(4) . . ?
C35B Ir4 N5H 156.3(5) . . ?
C37B Ir4 N5H 102.4(4) . . ?
N4B Ir4 C39B 153.0(4) . . ?
N3B Ir4 C39B 93.9(4) . . ?
C36B Ir4 C39B 63.21(17) . . ?
C35B Ir4 C39B 37.54(15) . . ?
C37B Ir4 C39B 62.69(19) . . ?
N5H Ir4 C39B 119.9(5) . . ?
N4B Ir4 C38B 149.2(5) . . ?
N3B Ir4 C38B 121.9(5) . . ?
C36B Ir4 C38B 63.15(19) . . ?
C35B Ir4 C38B 62.72(19) . . ?
C37B Ir4 C38B 37.46(16) . . ?
N5H Ir4 C38B 94.3(4) . . ?
C39B Ir4 C38B 37.09(16) . . ?
N2C Ir5 N1C 86.8(4) . . ?
N2C Ir5 C29C 110.0(5) . . ?
N1C Ir5 C29C 160.4(6) . . ?
N2C Ir5 C25C 148.4(5) . . ?
N1C Ir5 C25C 124.6(6) . . ?
C29C Ir5 C25C 38.5(6) . . ?
N2C Ir5 C27C 111.5(5) . . ?
N1C Ir5 C27C 101.0(5) . . ?
C29C Ir5 C27C 64.0(5) . . ?
C25C Ir5 C27C 62.6(5) . . ?
N2C Ir5 C26C 148.4(5) . . ?
N1C Ir5 C26C 97.5(5) . . ?
C29C Ir5 C26C 62.9(6) . . ?
C25C Ir5 C26C 36.7(5) . . ?
C27C Ir5 C26C 36.9(5) . . ?
N2C Ir5 N6D 89.8(4) . . ?
N1C Ir5 N6D 84.5(4) . . ?
C29C Ir5 N6D 105.0(5) . . ?
C25C Ir5 N6D 96.8(4) . . ?
C27C Ir5 N6D 158.1(5) . . ?
C26C Ir5 N6D 121.7(5) . . ?
N2C Ir5 C28C 91.7(5) . . ?
N1C Ir5 C28C 136.6(5) . . ?
C29C Ir5 C28C 37.1(6) . . ?
C25C Ir5 C28C 63.4(6) . . ?
C27C Ir5 C28C 40.3(5) . . ?
C26C Ir5 C28C 63.8(6) . . ?
N6D Ir5 C28C 139.0(5) . . ?
N4C Ir6 N3C 86.3(4) . . ?
N4C Ir6 N6H 85.0(4) . . ?
N3C Ir6 N6H 86.8(4) . . ?
N4C Ir6 C36C 132.9(4) . . ?
N3C Ir6 C36C 140.8(4) . . ?
N6H Ir6 C36C 95.1(3) . . ?
N4C Ir6 C37C 101.1(3) . . ?
N3C Ir6 C37C 155.9(4) . . ?
N6H Ir6 C37C 116.6(4) . . ?
C36C Ir6 C37C 37.89(14) . . ?
N4C Ir6 C35C 162.2(3) . . ?
N3C Ir6 C35C 104.9(4) . . ?
N6H Ir6 C35C 109.1(3) . . ?
C36C Ir6 C35C 37.83(14) . . ?
C37C Ir6 C35C 63.20(17) . . ?
N4C Ir6 C38C 99.5(3) . . ?
N3C Ir6 C38C 118.7(4) . . ?
N6H Ir6 C38C 154.3(4) . . ?
C36C Ir6 C38C 63.16(17) . . ?
C37C Ir6 C38C 37.73(14) . . ?
C35C Ir6 C38C 62.99(19) . . ?
N4C Ir6 C39C 129.3(4) . . ?
N3C Ir6 C39C 94.4(4) . . ?
N6H Ir6 C39C 145.7(3) . . ?
C36C Ir6 C39C 63.10(18) . . ?
C37C Ir6 C39C 63.03(18) . . ?
C35C Ir6 C39C 37.64(14) . . ?
C38C Ir6 C39C 37.58(15) . . ?
C7A N1A C10A 105.1(11) . . ?
C7A N1A Ir1 127.0(9) . . ?
C10A N1A Ir1 125.9(9) . . ?
C11A N2A C14A 109.6(10) . . ?
C11A N2A Ir1 122.6(9) . . ?
C14A N2A Ir1 125.8(8) . . ?
C16A N3A C19A 105.9(12) . . ?
C16A N3A Ir2 126.5(10) . . ?
C19A N3A Ir2 127.5(9) . . ?
C20A N4A C23A 101.7(11) . . ?
C20A N4A Ir2 130.7(10) . . ?
C23A N4A Ir2 127.5(9) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C15A 117.3(6) . . ?
C6A C1A C15A 122.4(6) . . ?
C1A C2A C3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A C24A 123.2(6) . . ?
C3A C4A C24A 116.5(6) . . ?
C6A C5A C4A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
N1A C7A C8A 114.5(13) . . ?
C7A C8A C9A 103.5(13) . . ?
C10A C9A C8A 108.6(12) . . ?
C9A C10A C15A 134.4(12) . . ?
C9A C10A N1A 108.1(12) . . ?
C15A C10A N1A 117.2(11) . . ?
N2A C11A C12A 110.8(12) . . ?
C13A C12A C11A 102.9(12) . . ?
C12A C13A C14A 113.2(11) . . ?
C15A C14A N2A 125.4(12) . . ?
C15A C14A C13A 130.9(12) . . ?
N2A C14A C13A 103.4(10) . . ?
C14A C15A C10A 132.3(12) . . ?
C14A C15A C1A 117.8(11) . . ?
C10A C15A C1A 109.6(10) . . ?
C17A C16A N3A 112.8(13) . . ?
C16A C17A C18A 106.9(13) . . ?
C17A C18A C19A 108.5(12) . . ?
C24A C19A N3A 123.7(12) . . ?
C24A C19A C18A 130.5(13) . . ?
N3A C19A C18A 105.7(11) . . ?
C21A C20A N4A 111.7(14) . . ?
C20A C21A C22A 113.2(15) . . ?
C21A C22A C23A 105.0(14) . . ?
C24A C23A C22A 133.1(14) . . ?
C24A C23A N4A 118.7(12) . . ?
C22A C23A N4A 108.2(12) . . ?
C19A C24A C23A 132.5(13) . . ?
C19A C24A C4A 116.2(11) . . ?
C23A C24A C4A 111.3(11) . . ?
C26A C25A C29A 108.0 . . ?
C26A C25A C30A 128.4(9) . . ?
C29A C25A C30A 123.4(10) . . ?
C26A C25A Ir1 69.8(3) . . ?
C29A C25A Ir1 72.7(3) . . ?
C30A C25A Ir1 126.5(8) . . ?
C27A C26A C25A 108.0 . . ?
C27A C26A C31A 125.1(10) . . ?
C25A C26A C31A 126.6(10) . . ?
C27A C26A Ir1 71.7(3) . . ?
C25A C26A Ir1 71.9(3) . . ?
C31A C26A Ir1 126.2(6) . . ?
C26A C27A C28A 108.0 . . ?
C26A C27A C32A 127.4(10) . . ?
C28A C27A C32A 124.6(10) . . ?
C26A C27A Ir1 70.0(3) . . ?
C28A C27A Ir1 72.7(3) . . ?
C32A C27A Ir1 123.1(7) . . ?
C29A C28A C27A 108.0 . . ?
C29A C28A C33A 122.3(10) . . ?
C27A C28A C33A 129.6(10) . . ?
C29A C28A Ir1 71.4(3) . . ?
C27A C28A Ir1 69.6(3) . . ?
C33A C28A Ir1 127.1(9) . . ?
C28A C29A C25A 108.0 . . ?
C28A C29A C34A 129.1(11) . . ?
C25A C29A C34A 122.6(11) . . ?
C28A C29A Ir1 71.2(3) . . ?
C25A C29A Ir1 69.7(3) . . ?
C34A C29A Ir1 129.3(10) . . ?
C39A C35A C36A 108.0 . . ?
C39A C35A C40A 125.4(6) . . ?
C36A C35A C40A 126.6(6) . . ?
C39A C35A Ir2 71.1(4) . . ?
C36A C35A Ir2 73.5(5) . . ?
C40A C35A Ir2 121.1(10) . . ?
C37A C36A C35A 108.0 . . ?
C37A C36A C41A 126.4(6) . . ?
C35A C36A C41A 125.4(6) . . ?
C37A C36A Ir2 73.8(4) . . ?
C35A C36A Ir2 67.6(4) . . ?
C41A C36A Ir2 120.0(9) . . ?
C36A C37A C38A 108.0 . . ?
C36A C37A C42A 127.2(6) . . ?
C38A C37A C42A 124.7(6) . . ?
C36A C37A Ir2 68.6(4) . . ?
C38A C37A Ir2 70.1(4) . . ?
C42A C37A Ir2 129.4(10) . . ?
C39A C38A C37A 108.0 . . ?
C39A C38A C43A 126.8(6) . . ?
C37A C38A C43A 125.2(6) . . ?
C39A C38A Ir2 67.4(4) . . ?
C37A C38A Ir2 72.6(5) . . ?
C43A C38A Ir2 123.3(8) . . ?
C35A C39A C38A 108.0 . . ?
C35A C39A C44A 125.4(6) . . ?
C38A C39A C44A 126.6(6) . . ?
C35A C39A Ir2 69.4(4) . . ?
C38A C39A Ir2 74.2(4) . . ?
C44A C39A Ir2 122.9(10) . . ?
C7B N1B C10B 101.0(13) . . ?
C7B N1B Ir3 132.7(12) . . ?
C10B N1B Ir3 126.3(11) . . ?
C11B N2B C14B 109.2(12) . . ?
C11B N2B Ir3 121.2(10) . . ?
C14B N2B Ir3 127.9(10) . . ?
C16B N3B C19B 108.6(11) . . ?
C16B N3B Ir4 120.2(8) . . ?
C19B N3B Ir4 130.2(10) . . ?
C20B N4B C23B 109.2(15) . . ?
C20B N4B Ir4 125.2(13) . . ?
C23B N4B Ir4 125.6(11) . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B C15B 116.5(7) . . ?
C6B C1B C15B 123.5(7) . . ?
C3B C2B C1B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B C24B 121.2(8) . . ?
C5B C4B C24B 118.7(8) . . ?
C6B C5B C4B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C8B C7B N1B 113.3(15) . . ?
C9B C8B C7B 108.0(15) . . ?
C8B C9B C10B 108.6(15) . . ?
C15B C10B C9B 125.8(17) . . ?
C15B C10B N1B 125.2(17) . . ?
C9B C10B N1B 108.8(13) . . ?
N2B C11B C12B 107.7(14) . . ?
C13B C12B C11B 108.1(14) . . ?
C12B C13B C14B 108.6(13) . . ?
C15B C14B C13B 134.3(14) . . ?
C15B C14B N2B 120.1(14) . . ?
C13B C14B N2B 105.4(12) . . ?
C10B C15B C14B 128.5(17) . . ?
C10B C15B C1B 117.3(16) . . ?
C14B C15B C1B 114.2(14) . . ?
N3B C16B C17B 108.7(12) . . ?
C18B C17B C16B 107.2(13) . . ?
C17B C18B C19B 109.6(11) . . ?
N3B C19B C18B 105.7(11) . . ?
N3B C19B C24B 121.4(13) . . ?
C18B C19B C24B 132.4(12) . . ?
N4B C20B C21B 108.3(16) . . ?
C20B C21B C22B 108.6(15) . . ?
C23B C22B C21B 108.2(15) . . ?
C22B C23B C24B 125.3(16) . . ?
C22B C23B N4B 105.3(14) . . ?
C24B C23B N4B 128.3(16) . . ?
C23B C24B C4B 122.8(16) . . ?
C23B C24B C19B 123.2(14) . . ?
C4B C24B C19B 113.8(14) . . ?
C26B C25B C29B 108.0 . . ?
C26B C25B C30B 124.9(16) . . ?
C29B C25B C30B 126.8(16) . . ?
C26B C25B Ir3 70.8(7) . . ?
C29B C25B Ir3 76.6(6) . . ?
C30B C25B Ir3 123.3(10) . . ?
C27B C26B C25B 108.0 . . ?
C27B C26B C31B 122.7(17) . . ?
C25B C26B C31B 129.3(17) . . ?
C27B C26B Ir3 77.0(6) . . ?
C25B C26B Ir3 69.8(6) . . ?
C31B C26B Ir3 119.6(12) . . ?
C26B C27B C28B 108.0 . . ?
C26B C27B C32B 124.6(17) . . ?
C28B C27B C32B 127.3(17) . . ?
C26B C27B Ir3 65.3(5) . . ?
C28B C27B Ir3 75.1(6) . . ?
C32B C27B Ir3 127.1(15) . . ?
C29B C28B C27B 108.0 . . ?
C29B C28B C33B 124.7(18) . . ?
C27B C28B C33B 126.9(18) . . ?
C29B C28B Ir3 68.3(5) . . ?
C27B C28B Ir3 69.0(6) . . ?
C33B C28B Ir3 133.4(15) . . ?
C28B C29B C25B 108.0 . . ?
C28B C29B C34B 123.0(16) . . ?
C25B C29B C34B 129.0(16) . . ?
C28B C29B Ir3 75.8(6) . . ?
C25B C29B Ir3 65.4(5) . . ?
C34B C29B Ir3 122.8(15) . . ?
C39B C35B C36B 108.0 . . ?
C39B C35B C40B 125.7(6) . . ?
C36B C35B C40B 126.3(6) . . ?
C39B C35B Ir4 73.2(4) . . ?
C36B C35B Ir4 69.8(4) . . ?
C40B C35B Ir4 120.9(8) . . ?
C37B C36B C35B 108.0 . . ?
C37B C36B C41B 127.1(6) . . ?
C35B C36B C41B 124.9(6) . . ?
C37B C36B Ir4 72.2(4) . . ?
C35B C36B Ir4 71.9(4) . . ?
C41B C36B Ir4 123.1(9) . . ?
C36B C37B C38B 108.0 . . ?
C36B C37B C42B 125.7(6) . . ?
C38B C37B C42B 126.3(6) . . ?
C36B C37B Ir4 69.6(4) . . ?
C38B C37B Ir4 73.1(4) . . ?
C42B C37B Ir4 124.0(8) . . ?
C39B C38B C37B 108.0 . . ?
C39B C38B C43B 124.7(6) . . ?
C37B C38B C43B 126.9(6) . . ?
C39B C38B Ir4 71.3(4) . . ?
C37B C38B Ir4 69.4(4) . . ?
C43B C38B Ir4 130.3(10) . . ?
C35B C39B C38B 108.0 . . ?
C35B C39B C44B 124.7(6) . . ?
C38B C39B C44B 126.4(6) . . ?
C35B C39B Ir4 69.3(4) . . ?
C38B C39B Ir4 71.6(4) . . ?
C44B C39B Ir4 133.1(9) . . ?
C7C N1C C10C 111.3(12) . . ?
C7C N1C Ir5 124.8(10) . . ?
C10C N1C Ir5 123.9(9) . . ?
C14C N2C C11C 106.2(9) . . ?
C14C N2C Ir5 131.0(7) . . ?
C11C N2C Ir5 122.9(7) . . ?
C16C N3C C19C 108.4(13) . . ?
C16C N3C Ir6 119.3(11) . . ?
C19C N3C Ir6 130.9(9) . . ?
C20C N4C C23C 107.5(10) . . ?
C20C N4C Ir6 124.3(8) . . ?
C23C N4C Ir6 128.2(9) . . ?
C2C C1C C6C 120.0 . . ?
C2C C1C C15C 118.5(9) . . ?
C6C C1C C15C 121.5(9) . . ?
C3C C2C C1C 120.0 . . ?
C2C C3C C4C 120.0 . . ?
C5C C4C C3C 120.0 . . ?
C5C C4C C24C 122.1(7) . . ?
C3C C4C C24C 115.9(8) . . ?
C4C C5C C6C 120.0 . . ?
C5C C6C C1C 120.0 . . ?
N1C C7C C8C 114.9(15) . . ?
C9C C8C C7C 92.3(13) . . ?
C8C C9C C10C 116.9(15) . . ?
N1C C10C C9C 103.8(13) . . ?
N1C C10C C15C 128.8(11) . . ?
C9C C10C C15C 127.3(13) . . ?
N2C C11C C12C 107.0(10) . . ?
C13C C12C C11C 108.5(11) . . ?
C12C C13C C14C 105.8(11) . . ?
C15C C14C N2C 125.3(12) . . ?
C15C C14C C13C 122.3(12) . . ?
N2C C14C C13C 112.4(10) . . ?
C14C C15C C10C 122.6(12) . . ?
C14C C15C C1C 122.4(13) . . ?
C10C C15C C1C 114.5(12) . . ?
N3C C16C C17C 109.1(15) . . ?
C18C C17C C16C 98.5(14) . . ?
C17C C18C C19C 113.4(16) . . ?
N3C C19C C18C 109.9(13) . . ?
N3C C19C C24C 121.2(12) . . ?
C18C C19C C24C 126.6(14) . . ?
N4C C20C C21C 110.5(12) . . ?
C22C C21C C20C 105.2(12) . . ?
C23C C22C C21C 108.2(11) . . ?
C24C C23C C22C 124.6(13) . . ?
C24C C23C N4C 127.1(12) . . ?
C22C C23C N4C 108.3(12) . . ?
C23C C24C C4C 125.7(12) . . ?
C23C C24C C19C 123.0(11) . . ?
C4C C24C C19C 110.6(11) . . ?
C26C C25C C29C 108.3(14) . . ?
C26C C25C C30C 129.1(17) . . ?
C29C C25C C30C 122.6(16) . . ?
C26C C25C Ir5 72.6(7) . . ?
C29C C25C Ir5 70.0(7) . . ?
C30C C25C Ir5 125.6(9) . . ?
C25C C26C C27C 110.3(14) . . ?
C25C C26C C31C 124.7(16) . . ?
C27C C26C C31C 125.0(15) . . ?
C25C C26C Ir5 70.7(7) . . ?
C27C C26C Ir5 71.3(7) . . ?
C31C C26C Ir5 123.9(9) . . ?
C26C C27C C32C 131.4(15) . . ?
C26C C27C C28C 107.0(11) . . ?
C32C C27C C28C 121.6(14) . . ?
C26C C27C Ir5 71.8(6) . . ?
C32C C27C Ir5 120.8(10) . . ?
C28C C27C Ir5 71.4(8) . . ?
C29C C28C C33C 136.5(18) . . ?
C29C C28C C27C 104.1(14) . . ?
C33C C28C C27C 117.7(14) . . ?
C29C C28C Ir5 68.4(9) . . ?
C33C C28C Ir5 115.6(13) . . ?
C27C C28C Ir5 68.4(8) . . ?
C28C C29C C25C 110.2(14) . . ?
C28C C29C C34C 129.9(18) . . ?
C25C C29C C34C 119.8(18) . . ?
C28C C29C Ir5 74.5(8) . . ?
C25C C29C Ir5 71.5(7) . . ?
C34C C29C Ir5 122.7(12) . . ?
C36C C35C C39C 108.0 . . ?
C36C C35C C40C 124.6(8) . . ?
C39C C35C C40C 127.0(8) . . ?
C36C C35C Ir6 70.7(3) . . ?
C39C C35C Ir6 71.6(4) . . ?
C40C C35C Ir6 129.0(9) . . ?
C35C C36C C37C 108.0 . . ?
C35C C36C C41C 122.3(9) . . ?
C37C C36C C41C 129.7(9) . . ?
C35C C36C Ir6 71.5(4) . . ?
C37C C36C Ir6 71.2(3) . . ?
C41C C36C Ir6 124.8(8) . . ?
C36C C37C C38C 108.0 . . ?
C36C C37C C42C 126.0(10) . . ?
C38C C37C C42C 125.7(10) . . ?
C36C C37C Ir6 70.9(4) . . ?
C38C C37C Ir6 71.6(4) . . ?
C42C C37C Ir6 128.4(8) . . ?
C39C C38C C37C 108.0 . . ?
C39C C38C C43C 123.3(11) . . ?
C37C C38C C43C 128.7(11) . . ?
C39C C38C Ir6 71.3(3) . . ?
C37C C38C Ir6 70.6(4) . . ?
C43C C38C Ir6 125.9(10) . . ?
C38C C39C C35C 108.0 . . ?
C38C C39C C44C 124.2(9) . . ?
C35C C39C C44C 127.7(9) . . ?
C38C C39C Ir6 71.1(3) . . ?
C35C C39C Ir6 70.8(4) . . ?
C44C C39C Ir6 121.2(11) . . ?
C3D N1D C1D 113.8(11) . . ?
C2D N2D C1D 111.2(10) . . ?
C3D N3D C2D 117.8(11) . . ?
N1D C1D N2D 125.3(11) . . ?
N1D C1D C6D 121.1(11) . . ?
N2D C1D C6D 113.6(9) . . ?
N3D C2D N2D 124.8(11) . . ?
N3D C2D C11D 118.9(14) . . ?
N2D C2D C11D 116.1(12) . . ?
N1D C3D N3D 127.0(12) . . ?
N1D C3D C16D 119.0(11) . . ?
N3D C3D C16D 114.0(12) . . ?
C8D N4D C4D 120.5(13) . . ?
C8D N4D Ir1 115.9(10) . . ?
C4D N4D Ir1 123.6(9) . . ?
N4D C4D C5D 129.0(12) . . ?
C4D C5D C6D 118.6(13) . . ?
C1D C6D C5D 125.0(12) . . ?
C1D C6D C7D 126.9(12) . . ?
C5D C6D C7D 108.2(14) . . ?
C8D C7D C6D 122.9(12) . . ?
N4D C8D C7D 120.8(13) . . ?
C13D N5D C9D 119.3(11) . . ?
C13D N5D Ir3 122.8(10) . . ?
C9D N5D Ir3 117.7(11) . . ?
C10D C9D N5D 118.3(14) . . ?
C9D C10D C11D 131.0(15) . . ?
C2D C11D C10D 129.7(14) . . ?
C2D C11D C12D 121.1(14) . . ?
C10D C11D C12D 109.2(13) . . ?
C13D C12D C11D 119.8(15) . . ?
N5D C13D C12D 122.1(13) . . ?
C14D N6D C18D 118.8(15) . . ?
C14D N6D Ir5 125.8(10) . . ?
C18D N6D Ir5 115.3(13) . . ?
N6D C14D C15D 124.0(15) . . ?
C14D C15D C16D 117.7(13) . . ?
C17D C16D C15D 120.3(11) . . ?
C17D C16D C3D 121.6(11) . . ?
C15D C16D C3D 118.1(12) . . ?
C16D C17D C18D 120.1(12) . . ?
C17D C18D N6D 118.9(14) . . ?
C19E C1E C2E 118.1(8) . . ?
C19E C1E C6E 121.9(8) . . ?
C2E C1E C6E 120.0 . . ?
C24E C2E C1E 126.4(11) . . ?
C24E C2E C3E 113.5(11) . . ?
C1E C2E C3E 120.0 . . ?
C4E C3E C2E 120.0 . . ?
C3E C4E C5E 120.0 . . ?
C6E C5E C4E 120.0 . . ?
C6E C5E C10E 120.0 . . ?
C4E C5E C10E 120.0 . . ?
C7E C6E C5E 120.0 . . ?
C7E C6E C1E 120.0 . . ?
C5E C6E C1E 120.0 . . ?
C13E C7E C6E 118.1(8) . . ?
C13E C7E C8E 121.9(8) . . ?
C6E C7E C8E 120.0 . . ?
C11E C8E C9E 123.1(11) . . ?
C11E C8E C7E 116.9(11) . . ?
C9E C8E C7E 120.0 . . ?
C10E C9E C8E 120.0 . . ?
C9E C10E C5E 120.0 . . ?
C8E C11E C12E 124.8(17) . . ?
C14E C12E C11E 114.0(16) . . ?
C7E C13E C14E 119.0(8) . . ?
C7E C13E C18E 120.9(8) . . ?
C14E C13E C18E 120.0 . . ?
C12E C14E C13E 122.7(11) . . ?
C12E C14E C15E 117.1(11) . . ?
C13E C14E C15E 120.0 . . ?
C16E C15E C14E 120.0 . . ?
C17E C16E C15E 120.0 . . ?
C16E C17E C18E 120.0 . . ?
C16E C17E C22E 120.0 . . ?
C18E C17E C22E 120.0 . . ?
C19E C18E C17E 120.0 . . ?
C19E C18E C13E 120.0 . . ?
C17E C18E C13E 120.0 . . ?
C1E C19E C20E 120.9(8) . . ?
C1E C19E C18E 118.9(8) . . ?
C20E C19E C18E 120.0 . . ?
C23E C20E C19E 120.2(11) . . ?
C23E C20E C21E 119.8(11) . . ?
C19E C20E C21E 120.0 . . ?
C20E C21E C22E 120.0 . . ?
C21E C22E C17E 120.0 . . ?
C20E C23E C24E 120.4(17) . . ?
C2E C24E C23E 113.8(17) . . ?
C11F N1F C13F 120.5(15) . . ?
C11F N1F C12F 117.7(14) . . ?
C13F N1F C12F 121.8(14) . . ?
C14F N2F C15F 121.7(18) . . ?
C14F N2F C16F 118.6(15) . . ?
C15F N2F C16F 113.8(17) . . ?
C14F C1F C2F 114.6(10) . . ?
C14F C1F C6F 125.3(10) . . ?
C2F C1F C6F 120.0 . . ?
C1F C2F C3F 120.0 . . ?
C4F C3F C2F 120.0 . . ?
C13F C4F C3F 121.1(10) . . ?
C13F C4F C5F 118.8(10) . . ?
C3F C4F C5F 120.0 . . ?
C6F C5F C4F 120.0 . . ?
C6F C5F C10F 120.0 . . ?
C4F C5F C10F 120.0 . . ?
C7F C6F C5F 120.0 . . ?
C7F C6F C1F 120.0 . . ?
C5F C6F C1F 120.0 . . ?
C8F C7F C6F 120.0 . . ?
C8F C7F C16F 123.6(10) . . ?
C6F C7F C16F 116.2(9) . . ?
C7F C8F C9F 120.0 . . ?
C10F C9F C8F 120.0 . . ?
C9F C10F C5F 120.0 . . ?
C9F C10F C11F 118.0(8) . . ?
C5F C10F C11F 121.9(8) . . ?
O2F C11F N1F 120.8(15) . . ?
O2F C11F C10F 122.6(14) . . ?
N1F C11F C10F 116.6(14) . . ?
O1F C13F C4F 128.9(17) . . ?
O1F C13F N1F 109.0(16) . . ?
C4F C13F N1F 122.1(16) . . ?
C1F C14F O4F 126.4(18) . . ?
C1F C14F N2F 117.8(14) . . ?
O4F C14F N2F 115.3(17) . . ?
O3F C16F C7F 116.5(14) . . ?
O3F C16F N2F 121.5(15) . . ?
C7F C16F N2F 121.3(16) . . ?
C7G C1G C2G 131.2(15) . . ?
C7G C1G C6G 106.9(15) . . ?
C2G C1G C6G 120.0 . . ?
C14G C2G C1G 113.2(11) . . ?
C14G C2G C3G 126.5(11) . . ?
C1G C2G C3G 120.0 . . ?
C21G C3G C4G 123.1(10) . . ?
C21G C3G C2G 116.9(10) . . ?
C4G C3G C2G 120.0 . . ?
C24G C4G C3G 117.6(12) . . ?
C24G C4G C5G 122.3(12) . . ?
C3G C4G C5G 120.0 . . ?
C4G C5G C6G 120.0 . . ?
C5G C6G C1G 120.0 . . ?
C1G C7G C8G 114.6(19) . . ?
C9G C8G C7G 113.8(17) . . ?
C8G C9G C10G 115.6(12) . . ?
C8G C9G C14G 124.3(12) . . ?
C10G C9G C14G 120.0 . . ?
C9G C10G C11G 120.0 . . ?
C10G C11G C12G 120.0 . . ?
C15G C12G C13G 106.7(13) . . ?
C15G C12G C11G 133.2(13) . . ?
C13G C12G C11G 120.0 . . ?
C14G C13G C12G 120.0 . . ?
C14G C13G C22G 116.1(9) . . ?
C12G C13G C22G 123.9(9) . . ?
C2G C14G C13G 119.8(11) . . ?
C2G C14G C9G 120.0(11) . . ?
C13G C14G C9G 120.0 . . ?
C12G C15G C16G 134(2) . . ?
C17G C16G C15G 118.3(19) . . ?
C18G C17G C22G 120.0 . . ?
C18G C17G C16G 125.8(12) . . ?
C22G C17G C16G 114.0(12) . . ?
C17G C18G C19G 120.0 . . ?
C20G C19G C18G 120.0 . . ?
C23G C20G C19G 118.6(11) . . ?
C23G C20G C21G 121.4(11) . . ?
C19G C20G C21G 120.0 . . ?
C3G C21G C22G 122.8(10) . . ?
C3G C21G C20G 117.2(10) . . ?
C22G C21G C20G 120.0 . . ?
C21G C22G C17G 120.0 . . ?
C21G C22G C13G 117.2(9) . . ?
C17G C22G C13G 122.8(9) . . ?
C20G C23G C24G 119.5(16) . . ?
C4G C24G C23G 120.0(17) . . ?
C1H N1H C3H 118.6(9) . . ?
C2H N2H C1H 115.1(9) . . ?
C2H N3H C3H 120.9(9) . . ?
N1H C1H N2H 121.5(11) . . ?
N1H C1H C6H 117.7(9) . . ?
N2H C1H C6H 120.7(11) . . ?
N3H C2H N2H 124.5(9) . . ?
N3H C2H C11H 120.0(10) . . ?
N2H C2H C11H 115.2(10) . . ?
N3H C3H N1H 119.3(10) . . ?
N3H C3H C16H 119.2(10) . . ?
N1H C3H C16H 121.5(10) . . ?
C4H N4H C8H 115.1(12) . . ?
C4H N4H Ir2 127.2(10) . . ?
C8H N4H Ir2 117.5(10) . . ?
C5H C4H N4H 123.2(12) . . ?
C6H C5H C4H 123.7(11) . . ?
C5H C6H C7H 115.4(11) . . ?
C5H C6H C1H 123.2(10) . . ?
C7H C6H C1H 120.9(11) . . ?
C8H C7H C6H 118.6(14) . . ?
N4H C8H C7H 122.7(15) . . ?
C13H N5H C9H 118.7(11) . . ?
C13H N5H Ir4 127.7(12) . . ?
C9H N5H Ir4 113.6(10) . . ?
N5H C9H C10H 122.3(13) . . ?
C9H C10H C11H 116.1(13) . . ?
C12H C11H C10H 117.2(11) . . ?
C12H C11H C2H 122.8(13) . . ?
C10H C11H C2H 119.5(11) . . ?
C11H C12H C13H 121.0(13) . . ?
N5H C13H C12H 124.2(14) . . ?
C14H N6H C18H 118.8(10) . . ?
C14H N6H Ir6 117.4(8) . . ?
C18H N6H Ir6 123.7(8) . . ?
N6H C14H C15H 128.1(11) . . ?
C14H C15H C16H 110.2(11) . . ?
C17H C16H C3H 120.6(9) . . ?
C17H C16H C15H 121.8(11) . . ?
C3H C16H C15H 116.9(11) . . ?
C16H C17H C18H 116.5(10) . . ?
N6H C18H C17H 124.5(10) . . ?
C2I C1I C6I 120.0 . . ?
C2I C1I C14I 126.2(17) . . ?
C6I C1I C14I 113.7(17) . . ?
C19I C2I C3I 126.8(19) . . ?
C19I C2I C1I 113.2(19) . . ?
C3I C2I C1I 120.0 . . ?
C24I C3I C2I 116.6(15) . . ?
C24I C3I C4I 123.3(16) . . ?
C2I C3I C4I 120.0 . . ?
C5I C4I C3I 120.0 . . ?
C6I C5I C4I 120.0 . . ?
C7I C6I C5I 126.9(17) . . ?
C7I C6I C1I 113.0(17) . . ?
C5I C6I C1I 120.0 . . ?
C6I C7I C8I 135(2) . . ?
C9I C8I C7I 115(2) . . ?
C8I C9I C10I 125.9(16) . . ?
C8I C9I C14I 114.1(16) . . ?
C10I C9I C14I 120.0 . . ?
C11I C10I C9I 120.0 . . ?
C12I C11I C10I 120.0 . . ?
C15I C12I C11I 116.7(16) . . ?
C15I C12I C13I 123.0(16) . . ?
C11I C12I C13I 120.0 . . ?
C18I C13I C14I 128.7(18) . . ?
C18I C13I C12I 110.9(18) . . ?
C14I C13I C12I 120.0 . . ?
C13I C14I C9I 120.0 . . ?
C13I C14I C1I 111.4(17) . . ?
C9I C14I C1I 128.6(17) . . ?
C12I C15I C16I 119(2) . . ?
C17I C16I C15I 123(2) . . ?
C16I C17I C18I 113.4(16) . . ?
C16I C17I C22I 125.5(16) . . ?
C18I C17I C22I 120.0 . . ?
C13I C18I C19I 112.2(18) . . ?
C13I C18I C17I 127.5(18) . . ?
C19I C18I C17I 120.0 . . ?
C2I C19I C20I 111.8(19) . . ?
C2I C19I C18I 128.1(19) . . ?
C20I C19I C18I 120.0 . . ?
C23I C20I C21I 114.9(16) . . ?
C23I C20I C19I 125.1(16) . . ?
C21I C20I C19I 120.0 . . ?
C20I C21I C22I 120.0 . . ?
C21I C22I C17I 120.0 . . ?
C20I C23I C24I 118(2) . . ?
C3I C24I C23I 121(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        20.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.536
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.142

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.004 -0.016 0.006 35480 16093 ' '
2 0.500 0.000 0.250 98 52 ' '
3 0.000 0.000 0.500 98 52 ' '
4 0.436 0.041 0.361 7 0 ' '
5 0.064 0.041 0.389 8 1 ' '
6 0.541 0.064 0.139 8 1 ' '
7 0.959 0.064 0.611 8 1 ' '
8 0.541 0.436 0.111 7 0 ' '
9 0.959 0.436 0.639 7 0 ' '
10 1.000 0.500 0.750 98 52 ' '
11 0.500 0.500 1.000 98 52 ' '
12 0.064 0.459 0.861 8 1 ' '
13 0.436 0.459 0.889 7 0 ' '
14 0.936 0.541 0.861 7 0 ' '
15 0.564 0.541 0.889 8 1 ' '
16 0.459 0.564 0.111 8 1 ' '
17 0.041 0.564 0.639 8 1 ' '
18 0.459 0.936 0.139 7 0 ' '
19 0.041 0.936 0.611 7 0 ' '
20 0.564 0.959 0.361 8 1 ' '
21 0.936 0.959 0.389 7 0 ' '
_platon_squeeze_details          ?
