# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2016

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

data_Ir(dfpypy)2(fptz)
_database_code_depnum_ccdc_archive 'CCDC 1052634'
_audit_update_record             
;
2015-03-19 deposited with the CCDC.
2016-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Ir(dfpypy)2(fptz)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H14 F7 Ir N8'
_chemical_formula_weight         787.67

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   32.451(7)
_cell_length_b                   10.272(2)
_cell_length_c                   15.874(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.58(3)
_cell_angle_gamma                90.00
_cell_volume                     5286.0(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    17867
_cell_measurement_theta_min      2.985
_cell_measurement_theta_max      27.46

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.31
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3024
_exptl_absorpt_coefficient_mu    5.138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2476
_exptl_absorpt_correction_T_max  0.3015
_exptl_absorpt_process_details   
;   
Higash,T(1995) Progrom for Absorption Correcttion.
Rigaku Corporation,Tokyo,Japan. 
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24901
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         27.46
_reflns_number_total             6023
_reflns_number_gt                4627
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0304P)²+9.1900P] 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         6023
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0689
_refine_ls_wR_factor_gt          0.0566
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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 0.118330(4) 0.745701(13) 0.104608(8) 0.02829(6) Uani 1 1 d . . .
N1 N 0.06054(10) 0.8224(3) 0.1167(2) 0.0343(7) Uani 1 1 d . . .
N2 N 0.02937(13) 0.3689(4) 0.1012(3) 0.0587(11) Uani 1 1 d . . .
N3 N 0.17460(10) 0.6639(3) 0.0824(2) 0.0358(7) Uani 1 1 d . . .
N4 N 0.11634(14) 0.7013(4) -0.1977(2) 0.0571(10) Uani 1 1 d . . .
N5 N 0.12570(10) 0.7502(3) 0.2411(2) 0.0344(7) Uani 1 1 d . . .
N6 N 0.15032(9) 0.9223(3) 0.12955(19) 0.0324(7) Uani 1 1 d . . .
N7 N 0.16913(10) 1.0166(3) 0.0840(2) 0.0380(7) Uani 1 1 d . . .
N8 N 0.18120(11) 1.0566(4) 0.2244(2) 0.0453(9) Uani 1 1 d . . .
C1 C 0.05295(13) 0.9504(4) 0.1233(3) 0.0424(10) Uani 1 1 d . . .
H1 H 0.0750 1.0082 0.1226 0.051 Uiso 1 1 calc R . .
C2 C 0.01376(15) 0.9994(5) 0.1310(3) 0.0591(13) Uani 1 1 d . . .
H2 H 0.0094 1.0885 0.1359 0.071 Uiso 1 1 calc R . .
C3 C -0.01863(16) 0.9140(5) 0.1313(4) 0.0728(17) Uani 1 1 d . . .
H3 H -0.0454 0.9448 0.1359 0.087 Uiso 1 1 calc R . .
C4 C -0.01134(14) 0.7815(5) 0.1247(4) 0.0618(14) Uani 1 1 d . . .
H4 H -0.0332 0.7232 0.1255 0.074 Uiso 1 1 calc R . .
C5 C 0.02856(13) 0.7356(4) 0.1167(3) 0.0421(9) Uani 1 1 d . . .
C6 C 0.04198(12) 0.5998(4) 0.1089(3) 0.0398(9) Uani 1 1 d . . .
C7 C 0.01726(15) 0.4897(5) 0.1086(3) 0.0566(12) Uani 1 1 d . . .
C8 C 0.06930(17) 0.3553(4) 0.0941(3) 0.0528(12) Uani 1 1 d . . .
C9 C 0.09850(14) 0.4528(4) 0.0932(3) 0.0431(10) Uani 1 1 d . . .
H9 H 0.1263 0.4338 0.0880 0.052 Uiso 1 1 calc R . .
C10 C 0.08487(12) 0.5811(4) 0.1004(2) 0.0339(8) Uani 1 1 d . . .
C11 C 0.20391(12) 0.6373(5) 0.1425(3) 0.0458(10) Uani 1 1 d . . .
H11 H 0.1980 0.6515 0.1985 0.055 Uiso 1 1 calc R . .
C12 C 0.24198(13) 0.5904(5) 0.1253(3) 0.0526(12) Uani 1 1 d . . .
H12 H 0.2614 0.5730 0.1687 0.063 Uiso 1 1 calc R . .
C13 C 0.25107(14) 0.5695(5) 0.0424(3) 0.0563(12) Uani 1 1 d . . .
H13 H 0.2769 0.5383 0.0289 0.068 Uiso 1 1 calc R . .
C14 C 0.22131(14) 0.5954(5) -0.0201(3) 0.0525(11) Uani 1 1 d . . .
H14 H 0.2269 0.5801 -0.0762 0.063 Uiso 1 1 calc R . .
C15 C 0.18335(12) 0.6439(4) 0.0000(2) 0.0380(9) Uani 1 1 d . . .
C16 C 0.14886(13) 0.6834(4) -0.0583(2) 0.0374(9) Uani 1 1 d . . .
C17 C 0.14698(15) 0.6657(5) -0.1448(3) 0.0492(11) Uani 1 1 d . . .
C18 C 0.08536(17) 0.7585(5) -0.1606(3) 0.0549(12) Uani 1 1 d . . .
C19 C 0.08190(15) 0.7812(4) -0.0758(3) 0.0462(10) Uani 1 1 d . . .
H19 H 0.0586 0.8205 -0.0551 0.055 Uiso 1 1 calc R . .
C20 C 0.11516(12) 0.7426(3) -0.0220(2) 0.0324(8) Uani 1 1 d . . .
C21 C 0.11301(12) 0.6576(4) 0.2945(3) 0.0404(9) Uani 1 1 d . . .
H21 H 0.1011 0.5820 0.2722 0.048 Uiso 1 1 calc R . .
C22 C 0.11716(15) 0.6713(5) 0.3807(3) 0.0519(12) Uani 1 1 d . . .
H22 H 0.1085 0.6055 0.4160 0.062 Uiso 1 1 calc R . .
C23 C 0.13428(17) 0.7838(6) 0.4141(3) 0.0600(14) Uani 1 1 d . . .
H23 H 0.1371 0.7948 0.4722 0.072 Uiso 1 1 calc R . .
C24 C 0.14735(14) 0.8807(5) 0.3605(3) 0.0537(12) Uani 1 1 d . . .
H24 H 0.1585 0.9579 0.3819 0.064 Uiso 1 1 calc R . .
C25 C 0.14346(12) 0.8599(4) 0.2743(2) 0.0391(9) Uani 1 1 d . . .
C26 C 0.15835(12) 0.9491(4) 0.2117(2) 0.0381(9) Uani 1 1 d . . .
C27 C 0.18705(12) 1.0923(4) 0.1437(3) 0.0392(9) Uani 1 1 d . A .
C28 C 0.21226(15) 1.2082(5) 0.1232(3) 0.0517(12) Uani 1 1 d . . .
F1 F -0.02384(9) 0.5017(3) 0.1167(3) 0.0895(12) Uani 1 1 d . . .
F2 F 0.08186(12) 0.2309(2) 0.0857(2) 0.0765(10) Uani 1 1 d . . .
F3 F 0.17774(10) 0.6038(4) -0.18313(17) 0.0794(10) Uani 1 1 d . . .
F4 F 0.05452(11) 0.7952(4) -0.21497(19) 0.0880(11) Uani 1 1 d . . .
F5 F 0.2471(5) 1.2145(17) 0.1618(14) 0.139(9) Uani 0.54(2) 1 d P A 1
F6 F 0.1920(3) 1.3152(8) 0.1348(12) 0.092(5) Uani 0.54(2) 1 d P A 1
F7 F 0.2200(5) 1.2141(14) 0.0426(7) 0.094(5) Uani 0.54(2) 1 d P A 1
F51 F 0.2005(6) 1.266(2) 0.0574(14) 0.136(11) Uani 0.46(2) 1 d P A 2
F61 F 0.2497(4) 1.1737(14) 0.115(2) 0.140(9) Uani 0.46(2) 1 d P A 2
F71 F 0.2156(11) 1.291(2) 0.1857(13) 0.163(13) Uani 0.46(2) 1 d P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C20 2.008(4) . ?
Ir1 C10 2.009(4) . ?
Ir1 N1 2.051(3) . ?
Ir1 N3 2.055(3) . ?
Ir1 N6 2.119(3) . ?
Ir1 N5 2.170(3) . ?
N1 C1 1.343(5) . ?
N1 C5 1.368(5) . ?
N2 C7 1.309(6) . ?
N2 C8 1.313(6) . ?
N3 C11 1.344(5) . ?
N3 C15 1.367(5) . ?
N4 C17 1.324(6) . ?
N4 C18 1.325(7) . ?
N5 C21 1.350(5) . ?
N5 C25 1.361(5) . ?
N6 C26 1.347(5) . ?
N6 N7 1.369(4) . ?
N7 C27 1.339(5) . ?
N8 C26 1.340(5) . ?
N8 C27 1.354(5) . ?
C1 C2 1.379(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.369(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.468(6) . ?
C6 C7 1.386(6) . ?
C6 C10 1.417(6) . ?
C7 F1 1.351(5) . ?
C8 F2 1.350(5) . ?
C8 C9 1.380(6) . ?
C9 C10 1.397(5) . ?
C9 H9 0.9300 . ?
C11 C12 1.365(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.378(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.379(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.477(5) . ?
C16 C17 1.383(6) . ?
C16 C20 1.398(6) . ?
C17 F3 1.351(5) . ?
C18 F4 1.346(5) . ?
C18 C19 1.375(6) . ?
C19 C20 1.403(6) . ?
C19 H19 0.9300 . ?
C21 C22 1.377(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.377(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.388(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.385(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.451(6) . ?
C27 C28 1.489(6) . ?
C28 F51 1.245(12) . ?
C28 F5 1.264(10) . ?
C28 F61 1.277(13) . ?
C28 F6 1.298(10) . ?
C28 F71 1.310(12) . ?
C28 F7 1.315(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 Ir1 C10 87.12(15) . . ?
C20 Ir1 N1 95.41(14) . . ?
C10 Ir1 N1 80.27(14) . . ?
C20 Ir1 N3 80.08(14) . . ?
C10 Ir1 N3 97.67(15) . . ?
N1 Ir1 N3 175.17(12) . . ?
C20 Ir1 N6 101.73(13) . . ?
C10 Ir1 N6 170.57(13) . . ?
N1 Ir1 N6 95.51(12) . . ?
N3 Ir1 N6 87.15(12) . . ?
C20 Ir1 N5 176.60(13) . . ?
C10 Ir1 N5 94.96(13) . . ?
N1 Ir1 N5 87.60(13) . . ?
N3 Ir1 N5 96.95(12) . . ?
N6 Ir1 N5 76.36(12) . . ?
C1 N1 C5 119.7(4) . . ?
C1 N1 Ir1 123.7(3) . . ?
C5 N1 Ir1 116.5(3) . . ?
C7 N2 C8 114.2(4) . . ?
C11 N3 C15 118.5(3) . . ?
C11 N3 Ir1 124.6(3) . . ?
C15 N3 Ir1 116.8(2) . . ?
C17 N4 C18 113.8(4) . . ?
C21 N5 C25 118.4(3) . . ?
C21 N5 Ir1 126.1(3) . . ?
C25 N5 Ir1 115.5(3) . . ?
C26 N6 N7 107.2(3) . . ?
C26 N6 Ir1 115.3(3) . . ?
N7 N6 Ir1 137.2(2) . . ?
C27 N7 N6 103.1(3) . . ?
C26 N8 C27 100.4(3) . . ?
N1 C1 C2 122.5(4) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 119.7(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 120.2(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 119.3(4) . . ?
N1 C5 C6 113.0(4) . . ?
C4 C5 C6 127.7(4) . . ?
C7 C6 C10 117.4(4) . . ?
C7 C6 C5 127.0(4) . . ?
C10 C6 C5 115.7(4) . . ?
N2 C7 F1 113.4(4) . . ?
N2 C7 C6 126.7(5) . . ?
F1 C7 C6 119.9(4) . . ?
N2 C8 F2 114.4(4) . . ?
N2 C8 C9 127.2(4) . . ?
F2 C8 C9 118.4(5) . . ?
C8 C9 C10 117.7(4) . . ?
C8 C9 H9 121.2 . . ?
C10 C9 H9 121.2 . . ?
C9 C10 C6 116.9(4) . . ?
C9 C10 Ir1 128.6(3) . . ?
C6 C10 Ir1 114.5(3) . . ?
N3 C11 C12 123.2(4) . . ?
N3 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
C11 C12 C13 118.7(4) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C12 C13 C14 118.9(4) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
N3 C15 C14 120.2(4) . . ?
N3 C15 C16 112.0(3) . . ?
C14 C15 C16 127.8(4) . . ?
C17 C16 C20 117.8(4) . . ?
C17 C16 C15 125.7(4) . . ?
C20 C16 C15 116.5(3) . . ?
N4 C17 F3 113.2(4) . . ?
N4 C17 C16 126.2(4) . . ?
F3 C17 C16 120.6(4) . . ?
N4 C18 F4 113.3(4) . . ?
N4 C18 C19 127.4(4) . . ?
F4 C18 C19 119.3(5) . . ?
C18 C19 C20 116.9(4) . . ?
C18 C19 H19 121.5 . . ?
C20 C19 H19 121.5 . . ?
C16 C20 C19 117.8(4) . . ?
C16 C20 Ir1 114.5(3) . . ?
C19 C20 Ir1 127.4(3) . . ?
N5 C21 C22 122.2(4) . . ?
N5 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C23 C22 C21 119.2(4) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 119.7(4) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 118.6(4) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
N5 C25 C24 121.9(4) . . ?
N5 C25 C26 114.0(3) . . ?
C24 C25 C26 124.1(4) . . ?
N8 C26 N6 113.3(4) . . ?
N8 C26 C25 128.1(4) . . ?
N6 C26 C25 118.6(3) . . ?
N7 C27 N8 115.9(4) . . ?
N7 C27 C28 122.3(4) . . ?
N8 C27 C28 121.7(4) . . ?
F51 C28 F5 128.0(9) . . ?
F51 C28 F61 107.9(12) . . ?
F5 C28 F61 39.4(10) . . ?
F51 C28 F6 65.1(11) . . ?
F5 C28 F6 109.6(10) . . ?
F61 C28 F6 137.6(8) . . ?
F51 C28 F71 109.7(13) . . ?
F5 C28 F71 63.7(12) . . ?
F61 C28 F71 102.0(13) . . ?
F6 C28 F71 50.6(13) . . ?
F51 C28 F7 39.4(11) . . ?
F5 C28 F7 105.3(10) . . ?
F61 C28 F7 72.2(11) . . ?
F6 C28 F7 102.6(8) . . ?
F71 C28 F7 133.9(9) . . ?
F51 C28 C27 114.4(7) . . ?
F5 C28 C27 115.0(6) . . ?
F61 C28 C27 109.5(8) . . ?
F6 C28 C27 111.1(5) . . ?
F71 C28 C27 112.5(7) . . ?
F7 C28 C27 112.4(6) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.115
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ir(Medfpypy)2(fptz)
_database_code_depnum_ccdc_archive 'CCDC 1052689'
_audit_update_record             
;
2015-03-19 deposited with the CCDC.
2016-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Ir(Medfpypy)2(fptz).fcf
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H18 F7 Ir N8'
_chemical_formula_weight         815.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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                   10.423(2)
_cell_length_b                   16.123(3)
_cell_length_c                   17.439(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.28(3)
_cell_angle_gamma                90.00
_cell_volume                     2913.1(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    20598
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      27.525

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1576
_exptl_absorpt_coefficient_mu    4.665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4380
_exptl_absorpt_correction_T_max  0.4940
_exptl_absorpt_process_details   
;   
Higash,T(1995) Progrom for Absorption Correcttion.
Rigaku Corporation,Tokyo,Japan. 
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26687
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         27.48
_reflns_number_total             6602
_reflns_number_gt                5016
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0265P)²+1.7720P] 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         6602
_refine_ls_number_parameters     445
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0715
_refine_ls_wR_factor_gt          0.0662
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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 1.031581(15) 0.644951(11) 0.211599(10) 0.03564(6) Uani 1 1 d . . .
N1 N 0.9759(4) 0.6334(2) 0.3196(2) 0.0433(10) Uani 1 1 d . . .
N2 N 1.4317(5) 0.6430(3) 0.3773(4) 0.0777(17) Uani 1 1 d . . .
N3 N 1.0953(3) 0.6448(3) 0.1042(2) 0.0417(9) Uani 1 1 d . . .
N4 N 1.1085(4) 0.3570(3) 0.1648(2) 0.0522(10) Uani 1 1 d . . .
N5 N 0.9977(4) 0.7773(2) 0.2191(2) 0.0444(10) Uani 1 1 d . . .
N6 N 0.8441(3) 0.6609(2) 0.1558(2) 0.0374(9) Uani 1 1 d . . .
N7 N 0.7515(4) 0.6102(3) 0.1206(2) 0.0468(10) Uani 1 1 d . . .
N8 N 0.6829(4) 0.7448(3) 0.1109(2) 0.0503(11) Uani 1 1 d . . .
C1 C 0.8523(4) 0.6228(3) 0.3335(3) 0.0467(12) Uani 1 1 d . . .
H1 H 0.7879 0.6229 0.2921 0.056 Uiso 1 1 calc R . .
C2 C 0.8189(6) 0.6121(4) 0.4061(3) 0.0576(14) Uani 1 1 d . . .
H2 H 0.7331 0.6025 0.4134 0.069 Uiso 1 1 calc R . .
C3 C 0.9115(7) 0.6152(4) 0.4691(3) 0.0672(17) Uani 1 1 d . . .
C4 C 1.0369(6) 0.6265(4) 0.4545(3) 0.0673(17) Uani 1 1 d . . .
H4 H 1.1012 0.6289 0.4958 0.081 Uiso 1 1 calc R . .
C5 C 1.0710(5) 0.6343(3) 0.3800(3) 0.0511(13) Uani 1 1 d . . .
C6 C 1.1993(5) 0.6402(3) 0.3547(3) 0.0526(13) Uani 1 1 d . . .
C7 C 1.3155(6) 0.6400(4) 0.4010(4) 0.0728(18) Uani 1 1 d . . .
C8 C 1.4325(5) 0.6478(4) 0.3028(5) 0.0668(17) Uani 1 1 d . . .
C9 C 1.3267(5) 0.6494(3) 0.2477(3) 0.0539(13) Uani 1 1 d . . .
H9 H 1.3361 0.6532 0.1954 0.065 Uiso 1 1 calc R . .
C10 C 1.2050(4) 0.6452(3) 0.2739(3) 0.0450(11) Uani 1 1 d . . .
C11 C 0.8776(8) 0.6068(5) 0.5503(3) 0.097(2) Uani 1 1 d . . .
H11A H 0.9547 0.5974 0.5846 0.146 Uiso 1 1 calc R . .
H11B H 0.8197 0.5609 0.5532 0.146 Uiso 1 1 calc R . .
H11C H 0.8367 0.6568 0.5650 0.146 Uiso 1 1 calc R . .
C12 C 1.1017(5) 0.7118(3) 0.0592(3) 0.0530(13) Uani 1 1 d . . .
H12 H 1.0776 0.7629 0.0777 0.064 Uiso 1 1 calc R . .
C13 C 1.1422(5) 0.7081(4) -0.0127(3) 0.0568(14) Uani 1 1 d . . .
H13 H 1.1426 0.7559 -0.0426 0.068 Uiso 1 1 calc R . .
C14 C 1.1824(5) 0.6340(4) -0.0411(3) 0.0533(14) Uani 1 1 d . . .
C15 C 1.1714(4) 0.5632(4) 0.0039(3) 0.0477(12) Uani 1 1 d . . .
H15 H 1.1939 0.5117 -0.0147 0.057 Uiso 1 1 calc R . .
C16 C 1.1275(4) 0.5689(3) 0.0755(3) 0.0400(11) Uani 1 1 d . . .
C17 C 1.1056(4) 0.5013(3) 0.1284(3) 0.0391(10) Uani 1 1 d . . .
C18 C 1.1270(4) 0.4170(3) 0.1171(3) 0.0482(12) Uani 1 1 d . . .
C19 C 1.0618(5) 0.3811(3) 0.2274(3) 0.0514(13) Uani 1 1 d . . .
C20 C 1.0330(4) 0.4599(3) 0.2487(3) 0.0452(12) Uani 1 1 d . . .
H20 H 0.9993 0.4705 0.2949 0.054 Uiso 1 1 calc R . .
C21 C 1.0565(4) 0.5243(3) 0.1975(2) 0.0343(10) Uani 1 1 d . . .
C22 C 1.2364(6) 0.6288(4) -0.1169(3) 0.0728(19) Uani 1 1 d . . .
H22A H 1.1909 0.6665 -0.1528 0.109 Uiso 1 1 calc R . .
H22B H 1.2268 0.5733 -0.1366 0.109 Uiso 1 1 calc R . .
H22C H 1.3263 0.6433 -0.1101 0.109 Uiso 1 1 calc R . .
C23 C 1.0773(5) 0.8333(3) 0.2554(4) 0.0654(17) Uani 1 1 d . . .
H23 H 1.1577 0.8155 0.2776 0.079 Uiso 1 1 calc R . .
C24 C 1.0468(6) 0.9153(4) 0.2615(4) 0.087(2) Uani 1 1 d . . .
H24 H 1.1050 0.9518 0.2879 0.104 Uiso 1 1 calc R . .
C25 C 0.9279(6) 0.9432(4) 0.2279(4) 0.086(2) Uani 1 1 d . . .
H25 H 0.9041 0.9985 0.2316 0.103 Uiso 1 1 calc R . .
C26 C 0.8457(5) 0.8865(4) 0.1886(4) 0.0665(16) Uani 1 1 d . . .
H26 H 0.7663 0.9036 0.1642 0.080 Uiso 1 1 calc R . .
C27 C 0.8821(4) 0.8042(3) 0.1858(3) 0.0446(12) Uani 1 1 d . . .
C28 C 0.8008(4) 0.7388(3) 0.1491(3) 0.0405(11) Uani 1 1 d . . .
C29 C 0.6593(5) 0.6649(3) 0.0954(3) 0.0483(13) Uani 1 1 d . A .
C30 C 0.5362(6) 0.6344(5) 0.0524(4) 0.075(2) Uani 1 1 d . . .
F1 F 1.3183(4) 0.6341(3) 0.4779(2) 0.1212(18) Uani 1 1 d . . .
F2 F 1.5514(3) 0.6522(2) 0.2786(3) 0.0931(13) Uani 1 1 d . . .
F3 F 1.0398(4) 0.3185(2) 0.2766(2) 0.0847(11) Uani 1 1 d . . .
F4 F 1.1733(3) 0.3909(2) 0.05225(19) 0.0718(9) Uani 1 1 d . . .
F5 F 0.5446(14) 0.608(2) -0.0152(11) 0.103(7) Uani 0.53(5) 1 d P A 1
F6 F 0.4862(15) 0.5682(14) 0.0903(11) 0.098(5) Uani 0.53(5) 1 d P A 1
F7 F 0.4489(18) 0.6922(13) 0.0510(17) 0.123(9) Uani 0.53(5) 1 d P A 1
F61 F 0.544(2) 0.663(4) -0.0261(12) 0.141(10) Uani 0.47(5) 1 d P A 2
F71 F 0.522(4) 0.5614(11) 0.046(4) 0.17(2) Uani 0.47(5) 1 d P A 2
F51 F 0.4339(19) 0.674(2) 0.0657(15) 0.120(9) Uani 0.47(5) 1 d P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C21 1.981(4) . ?
Ir1 C10 2.005(4) . ?
Ir1 N1 2.040(4) . ?
Ir1 N3 2.055(4) . ?
Ir1 N6 2.101(3) . ?
Ir1 N5 2.169(4) . ?
N1 C1 1.347(6) . ?
N1 C5 1.365(6) . ?
N2 C8 1.303(8) . ?
N2 C7 1.322(9) . ?
N3 C12 1.340(6) . ?
N3 C16 1.378(6) . ?
N4 C18 1.304(6) . ?
N4 C19 1.304(7) . ?
N5 C23 1.338(6) . ?
N5 C27 1.351(5) . ?
N6 C28 1.335(6) . ?
N6 N7 1.360(5) . ?
N7 C29 1.342(6) . ?
N8 C29 1.335(6) . ?
N8 C28 1.336(5) . ?
C1 C2 1.362(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.381(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(9) . ?
C3 C11 1.504(8) . ?
C4 C5 1.390(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.457(8) . ?
C6 C7 1.381(7) . ?
C6 C10 1.419(7) . ?
C7 F1 1.342(7) . ?
C8 F2 1.355(7) . ?
C8 C9 1.382(7) . ?
C9 C10 1.397(7) . ?
C9 H9 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.367(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.376(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.396(7) . ?
C14 C22 1.496(7) . ?
C15 C16 1.380(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.461(6) . ?
C17 C18 1.394(7) . ?
C17 C21 1.410(6) . ?
C18 F4 1.345(5) . ?
C19 F3 1.360(6) . ?
C19 C20 1.366(7) . ?
C20 C21 1.408(6) . ?
C20 H20 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.366(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.388(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.382(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.382(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.456(6) . ?
C29 C30 1.497(7) . ?
C30 F71 1.190(18) . ?
C30 F5 1.267(15) . ?
C30 F51 1.287(19) . ?
C30 F7 1.301(16) . ?
C30 F6 1.387(18) . ?
C30 F61 1.45(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 Ir1 C10 86.93(17) . . ?
C21 Ir1 N1 94.54(17) . . ?
C10 Ir1 N1 80.23(18) . . ?
C21 Ir1 N3 80.00(17) . . ?
C10 Ir1 N3 97.59(18) . . ?
N1 Ir1 N3 174.26(15) . . ?
C21 Ir1 N6 101.01(14) . . ?
C10 Ir1 N6 171.28(17) . . ?
N1 Ir1 N6 95.43(15) . . ?
N3 Ir1 N6 87.42(14) . . ?
C21 Ir1 N5 176.10(15) . . ?
C10 Ir1 N5 96.22(16) . . ?
N1 Ir1 N5 88.27(15) . . ?
N3 Ir1 N5 97.27(16) . . ?
N6 Ir1 N5 75.99(14) . . ?
C1 N1 C5 119.4(4) . . ?
C1 N1 Ir1 123.5(3) . . ?
C5 N1 Ir1 117.1(3) . . ?
C8 N2 C7 114.8(5) . . ?
C12 N3 C16 118.3(4) . . ?
C12 N3 Ir1 125.1(4) . . ?
C16 N3 Ir1 116.6(3) . . ?
C18 N4 C19 114.1(5) . . ?
C23 N5 C27 117.7(4) . . ?
C23 N5 Ir1 126.6(3) . . ?
C27 N5 Ir1 115.7(3) . . ?
C28 N6 N7 108.0(4) . . ?
C28 N6 Ir1 116.4(3) . . ?
N7 N6 Ir1 135.5(3) . . ?
C29 N7 N6 101.5(4) . . ?
C29 N8 C28 99.8(4) . . ?
N1 C1 C2 122.0(5) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C1 C2 C3 120.5(6) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 117.1(5) . . ?
C4 C3 C11 120.9(6) . . ?
C2 C3 C11 122.0(6) . . ?
C3 C4 C5 122.1(5) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
N1 C5 C4 118.8(5) . . ?
N1 C5 C6 112.4(5) . . ?
C4 C5 C6 128.8(5) . . ?
C7 C6 C10 116.9(5) . . ?
C7 C6 C5 126.8(5) . . ?
C10 C6 C5 116.3(4) . . ?
N2 C7 F1 113.3(5) . . ?
N2 C7 C6 126.3(6) . . ?
F1 C7 C6 120.4(6) . . ?
N2 C8 F2 114.8(5) . . ?
N2 C8 C9 127.1(6) . . ?
F2 C8 C9 118.0(7) . . ?
C8 C9 C10 117.1(6) . . ?
C8 C9 H9 121.5 . . ?
C10 C9 H9 121.5 . . ?
C9 C10 C6 117.8(4) . . ?
C9 C10 Ir1 128.3(4) . . ?
C6 C10 Ir1 113.9(3) . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 C13 122.9(5) . . ?
N3 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C12 C13 C14 120.2(5) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 117.5(5) . . ?
C13 C14 C22 121.7(5) . . ?
C15 C14 C22 120.8(6) . . ?
C16 C15 C14 120.7(5) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
N3 C16 C15 120.3(5) . . ?
N3 C16 C17 111.9(4) . . ?
C15 C16 C17 127.7(5) . . ?
C18 C17 C21 117.1(4) . . ?
C18 C17 C16 126.8(4) . . ?
C21 C17 C16 116.1(4) . . ?
N4 C18 F4 113.3(5) . . ?
N4 C18 C17 126.6(5) . . ?
F4 C18 C17 120.1(5) . . ?
N4 C19 F3 114.3(5) . . ?
N4 C19 C20 128.2(5) . . ?
F3 C19 C20 117.5(5) . . ?
C19 C20 C21 117.1(5) . . ?
C19 C20 H20 121.5 . . ?
C21 C20 H20 121.5 . . ?
C20 C21 C17 116.9(4) . . ?
C20 C21 Ir1 127.7(3) . . ?
C17 C21 Ir1 115.4(3) . . ?
C14 C22 H22A 109.5 . . ?
C14 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C14 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 C24 123.5(5) . . ?
N5 C23 H23 118.2 . . ?
C24 C23 H23 118.2 . . ?
C23 C24 C25 119.0(6) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C26 C25 C24 118.2(6) . . ?
C26 C25 H25 120.9 . . ?
C24 C25 H25 120.9 . . ?
C25 C26 C27 119.7(5) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
N5 C27 C26 121.9(5) . . ?
N5 C27 C28 113.9(4) . . ?
C26 C27 C28 124.2(4) . . ?
N6 C28 N8 113.4(4) . . ?
N6 C28 C27 117.9(4) . . ?
N8 C28 C27 128.7(4) . . ?
N8 C29 N7 117.3(4) . . ?
N8 C29 C30 123.2(5) . . ?
N7 C29 C30 119.5(5) . . ?
F71 C30 F5 66(2) . . ?
F71 C30 F51 114(2) . . ?
F5 C30 F51 118.7(13) . . ?
F71 C30 F7 128.8(18) . . ?
F5 C30 F7 110.3(15) . . ?
F51 C30 F7 19.0(19) . . ?
F71 C30 F6 40(3) . . ?
F5 C30 F6 104.4(13) . . ?
F51 C30 F6 86.3(16) . . ?
F7 C30 F6 105.1(15) . . ?
F71 C30 F61 104(2) . . ?
F5 C30 F61 38.3(10) . . ?
F51 C30 F61 98.5(15) . . ?
F7 C30 F61 82.6(14) . . ?
F6 C30 F61 139.0(15) . . ?
F71 C30 C29 117.7(10) . . ?
F5 C30 C29 115.8(8) . . ?
F51 C30 C29 115.3(11) . . ?
F7 C30 C29 109.5(10) . . ?
F6 C30 C29 111.0(9) . . ?
F61 C30 C29 103.5(13) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.176
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.124
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_preparation       Luminescent
