# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_global
_database_code_depnum_ccdc_archive 'CCDC 1529837'
_audit_update_record             
;
2017-01-26 deposited with the CCDC.
2017-05-26 downloaded from the CCDC.
;
_audit_creation_date             2016-08-03
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'MBP_CS_2_0m_a.res in P2(1)/n'
_chemical_name_systematic        .
_chemical_melting_point          'not measured'


_cell_length_a                   13.6025(6)
_cell_length_b                   13.6632(5)
_cell_length_c                   34.1864(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.186(2)
_cell_angle_gamma                90
_cell_volume                     6349.0(2)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ir -1.4442 7.9887 27.3049 1.5928 16.7296 8.8655 15.6115 0.4179 5.8338 45.0011
11.4722 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C63 H48 B1 Cl1 F24 Ir1 N5 
# Dc =      1.64 Fooo =   3104.00 Mu =     22.60 M =   1569.54
# Found Formula = C63 H48 B1 Cl1 F24 Ir1 N5 
# Dc =      1.64 FOOO =   3104.00 Mu =     22.60 M =   1569.54

_chemical_formula_sum            'C63 H48 B1 Cl1 F24 Ir1 N5'
_chemical_formula_moiety         'C63 H48 B1 Cl1 F24 Ir1 N5'
_chemical_compound_source        SYN
_chemical_formula_weight         1569.54


_cell_measurement_reflns_used    9884
_cell_measurement_theta_min      4.423
_cell_measurement_theta_max      54.274
_cell_measurement_temperature    150

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.040
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.080

_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3104
_exptl_absorpt_coefficient_mu    2.260

# Sheldrick geometric approximatio 0.83 0.91 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.91
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      150
_diffrn_reflns_number            84468
_reflns_number_total             14166
_diffrn_reflns_av_R_equivalents  0.056
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 14166 
# Theoretical number of reflections is about 28534 


_diffrn_reflns_theta_min         1.192
_diffrn_reflns_theta_max         27.281
_diffrn_measured_fraction_theta_max 0.992

_diffrn_reflns_theta_full        26.736
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_reflns_limit_h_min              -17
_reflns_limit_h_max              17
_reflns_limit_k_min              0
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              43

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.89
_refine_diff_density_max         1.64


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         14136
_refine_ls_number_restraints     126
_refine_ls_number_parameters     965
_oxford_refine_ls_R_factor_ref   0.0482
_refine_ls_wR_factor_ref         0.0946
_refine_ls_goodness_of_fit_ref   0.9215
_refine_ls_shift/su_max          0.0007807
_refine_ls_shift/su_mean         0.0000286


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        14137
_refine_ls_R_factor_all          0.0482
_refine_ls_wR_factor_all         0.0946

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                11517
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_gt          0.0832

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 38.2 59.6 34.2 13.9 3.27 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
F70 F 0.8157(10) -0.0647(8) 0.6020(5) 0.0595 0.4000 Uani . U . . . .
F71 F 0.7972(13) -0.0734(12) 0.5846(5) 0.0485 0.3000 Uani . U . . . .
F72 F 0.7553(13) -0.1008(11) 0.5834(5) 0.0630 0.3000 Uani . U . . . .
F80 F 0.6727(11) -0.1364(9) 0.5979(4) 0.0595 0.4000 Uani . U . . . .
F81 F 0.6944(13) -0.1534(12) 0.6110(6) 0.0587 0.3000 Uani . U . . . .
F82 F 0.7217(11) -0.1596(8) 0.6388(6) 0.0566 0.3000 Uani . U . . . .
F90 F 0.7567(10) -0.1333(7) 0.6538(3) 0.0487 0.4000 Uani . U . . . .
F91 F 0.8170(15) -0.1013(12) 0.6459(5) 0.0617 0.3000 Uani . U . . . .
F92 F 0.8467(8) -0.0660(9) 0.6310(6) 0.0503 0.3000 Uani . U . . . .
F190 F 0.1734(11) 0.3651(12) 0.5812(5) 0.0701 0.3400 Uani . U . . . .
F191 F 0.1635(8) 0.3759(10) 0.5624(5) 0.0474 0.3300 Uani . U . . . .
F192 F 0.1759(8) 0.3954(9) 0.5394(6) 0.0487 0.3300 Uani . U . . . .
F200 F 0.2166(14) 0.4315(14) 0.5282(4) 0.0732 0.3400 Uani . U . . . .
F201 F 0.2728(11) 0.4731(10) 0.5380(4) 0.0480 0.3300 Uani . U . . . .
F202 F 0.3011(8) 0.4880(8) 0.5523(5) 0.0475 0.3300 Uani . U . . . .
F210 F 0.2878(11) 0.4701(13) 0.5809(6) 0.0799 0.3400 Uani . U . . . .
F211 F 0.2738(8) 0.4445(10) 0.5992(4) 0.0359 0.3300 Uani . U . . . .
F212 F 0.2417(11) 0.4135(10) 0.5989(4) 0.0536 0.3300 Uani . U . . . .
F1 F 0.7695(3) 0.5880(2) 0.69295(9) 0.0541 1.0000 Uani . . . . . .
F2 F 0.7390(3) 0.4407(3) 0.70863(8) 0.0580 1.0000 Uani . . . . . .
F3 F 0.8674(2) 0.4734(3) 0.67766(10) 0.0617 1.0000 Uani . . . . . .
F4 F 0.5833(5) 0.6979(3) 0.56905(12) 0.1160 1.0000 Uani . . . . . .
F5 F 0.7184(3) 0.6704(3) 0.54452(14) 0.0913 1.0000 Uani . . . . . .
F6 F 0.5895(3) 0.6048(3) 0.52071(10) 0.0670 1.0000 Uani . . . . . .
F10 F 0.4651(3) 0.1612(4) 0.71234(10) 0.0857 1.0000 Uani . . . . . .
F11 F 0.6068(3) 0.1737(3) 0.73665(9) 0.0652 1.0000 Uani . . . . . .
F12 F 0.5428(4) 0.0336(3) 0.73273(11) 0.0911 1.0000 Uani . . . . . .
F13 F 0.5885(2) 0.1821(3) 0.42556(8) 0.0506 1.0000 Uani . . . . . .
F14 F 0.6698(4) 0.3074(3) 0.40934(11) 0.0826 1.0000 Uani . . . . . .
F15 F 0.7365(3) 0.1675(3) 0.40846(9) 0.0685 1.0000 Uani . . . . . .
F16 F 1.0105(3) 0.2257(5) 0.51297(19) 0.1282 1.0000 Uani . . . . . .
F17 F 0.9794(3) 0.3719(5) 0.50207(15) 0.1131 1.0000 Uani . . . . . .
F18 F 0.9752(2) 0.3156(4) 0.55924(10) 0.0790 1.0000 Uani . . . . . .
F22 F 0.2358(3) 0.0646(3) 0.49996(17) 0.0987 1.0000 Uani . . . . . .
F23 F 0.3282(5) -0.0104(3) 0.53828(14) 0.1130 1.0000 Uani . . . . . .
F24 F 0.3816(3) 0.0387(3) 0.48500(13) 0.0880 1.0000 Uani . . . . . .
C1 C 0.0201(4) 0.7484(4) 0.63807(18) 0.0544 1.0000 Uani . . . . . .
C2 C -0.0528(4) 0.7169(5) 0.6112(2) 0.0648 1.0000 Uani . . . . . .
C3 C -0.0433(3) 0.6315(4) 0.59128(16) 0.0442 1.0000 Uani . . . . . .
C4 C 0.0391(4) 0.5759(4) 0.59728(16) 0.0435 1.0000 Uani . . . . . .
C5 C 0.1133(3) 0.6054(3) 0.62346(14) 0.0349 1.0000 Uani . . . . . .
C6 C 0.1029(3) 0.6912(3) 0.64370(13) 0.0296 1.0000 Uani . . . . . .
C7 C 0.2123(3) 0.8141(3) 0.67888(12) 0.0283 1.0000 Uani . . . . . .
C8 C 0.2925(3) 0.8021(3) 0.70335(12) 0.0269 1.0000 Uani . . . . . .
C9 C 0.3634(3) 0.8712(3) 0.72299(12) 0.0295 1.0000 Uani . . . . . .
C10 C 0.3991(3) 0.7566(3) 0.77763(12) 0.0254 1.0000 Uani . . . . . .
C11 C 0.3575(4) 0.9116(3) 0.79445(14) 0.0408 1.0000 Uani . . . . . .
C12 C 0.3713(4) 0.8604(4) 0.82742(14) 0.0482 1.0000 Uani . . . . . .
C13 C 0.4111(3) 0.6902(3) 0.84699(12) 0.0309 1.0000 Uani . . . . . .
C14 C 0.5060(3) 0.6768(3) 0.86258(12) 0.0313 1.0000 Uani . . . . . .
C15 C 0.5198(4) 0.6061(4) 0.89153(13) 0.0380 1.0000 Uani . . . . . .
C16 C 0.4422(4) 0.5527(4) 0.90550(14) 0.0419 1.0000 Uani . . . . . .
C17 C 0.3479(4) 0.5729(4) 0.89038(15) 0.0445 1.0000 Uani . . . . . .
C18 C 0.3304(3) 0.6427(4) 0.86154(13) 0.0384 1.0000 Uani . . . . . .
C19 C 0.5896(4) 0.7414(4) 0.85125(14) 0.0402 1.0000 Uani . . . . . .
C20 C 0.4591(5) 0.4779(5) 0.93734(18) 0.0617 1.0000 Uani . . . . . .
C21 C 0.2263(4) 0.6676(5) 0.84850(16) 0.0517 1.0000 Uani . . . . . .
C22 C 0.5800(3) 0.6701(3) 0.73023(12) 0.0306 1.0000 Uani . . . . . .
C23 C 0.5279(3) 0.6642(3) 0.69324(12) 0.0294 1.0000 Uani . . . . . .
C24 C 0.4880(3) 0.5657(3) 0.68969(13) 0.0313 1.0000 Uani . . . . . .
C25 C 0.5151(4) 0.5135(3) 0.72428(14) 0.0354 1.0000 Uani . . . . . .
C26 C 0.5689(3) 0.5796(4) 0.75060(13) 0.0339 1.0000 Uani . . . . . .
C27 C 0.6428(4) 0.7557(4) 0.74300(15) 0.0434 1.0000 Uani . . . . . .
C28 C 0.5234(4) 0.7393(4) 0.66167(14) 0.0422 1.0000 Uani . . . . . .
C29 C 0.4335(4) 0.5250(4) 0.65429(15) 0.0448 1.0000 Uani . . . . . .
C30 C 0.4918(5) 0.4098(4) 0.7322(2) 0.0559 1.0000 Uani . . . . . .
C31 C 0.6219(4) 0.5463(5) 0.78747(16) 0.0530 1.0000 Uani . . . . . .
C32 C 0.6369(3) 0.3690(3) 0.59501(11) 0.0233 1.0000 Uani . . . . . .
C33 C 0.6846(3) 0.3883(3) 0.63113(12) 0.0246 1.0000 Uani . . . . . .
C34 C 0.7163(3) 0.4823(3) 0.64201(12) 0.0270 1.0000 Uani . . . . . .
C35 C 0.7005(3) 0.5603(3) 0.61728(12) 0.0293 1.0000 Uani . . . . . .
C36 C 0.6524(3) 0.5435(3) 0.58110(12) 0.0281 1.0000 Uani . . . . . .
C37 C 0.6229(3) 0.4504(3) 0.57057(11) 0.0258 1.0000 Uani . . . . . .
C38 C 0.7729(3) 0.4962(4) 0.67992(14) 0.0364 1.0000 Uani . . . . . .
C39 C 0.6366(4) 0.6281(3) 0.55391(13) 0.0376 1.0000 Uani . . . . . .
C40 C 0.6275(3) 0.1733(3) 0.60969(12) 0.0242 1.0000 Uani . . . . . .
C41 C 0.6796(3) 0.0873(3) 0.60226(13) 0.0310 1.0000 Uani . . . . . .
C42 C 0.6883(3) 0.0119(3) 0.62968(14) 0.0353 1.0000 Uani . . . . . .
C43 C 0.6461(3) 0.0205(3) 0.66574(14) 0.0358 1.0000 Uani . . . . . .
C44 C 0.5940(3) 0.1044(3) 0.67393(12) 0.0313 1.0000 Uani . . . . . .
C45 C 0.5838(3) 0.1785(3) 0.64608(12) 0.0281 1.0000 Uani . . . . . .
C46 C 0.7426(5) -0.0794(4) 0.62058(17) 0.0479 1.0000 Uani . . . . . .
C47 C 0.5512(4) 0.1174(4) 0.71331(14) 0.0393 1.0000 Uani . . . . . .
C48 C 0.6805(3) 0.2503(3) 0.53978(11) 0.0247 1.0000 Uani . . . . . .
C49 C 0.6481(3) 0.2359(3) 0.50107(12) 0.0263 1.0000 Uani . . . . . .
C50 C 0.7130(3) 0.2381(3) 0.47030(12) 0.0285 1.0000 Uani . . . . . .
C51 C 0.8117(3) 0.2560(3) 0.47682(13) 0.0325 1.0000 Uani . . . . . .
C52 C 0.8457(3) 0.2713(4) 0.51513(13) 0.0326 1.0000 Uani . . . . . .
C53 C 0.7816(3) 0.2671(3) 0.54568(12) 0.0292 1.0000 Uani . . . . . .
C54 C 0.6752(4) 0.2238(4) 0.42900(13) 0.0407 1.0000 Uani . . . . . .
C55 C 0.9519(4) 0.2958(5) 0.52267(16) 0.0518 1.0000 Uani . . . . . .
C56 C 0.4927(3) 0.2521(3) 0.56383(11) 0.0236 1.0000 Uani . . . . . .
C57 C 0.4233(3) 0.3260(3) 0.56901(11) 0.0255 1.0000 Uani . . . . . .
C58 C 0.3254(3) 0.3155(3) 0.55662(12) 0.0272 1.0000 Uani . . . . . .
C59 C 0.2921(3) 0.2305(3) 0.53878(12) 0.0283 1.0000 Uani . . . . . .
C60 C 0.3590(3) 0.1564(3) 0.53340(12) 0.0279 1.0000 Uani . . . . . .
C61 C 0.4562(3) 0.1663(3) 0.54626(12) 0.0279 1.0000 Uani . . . . . .
C62 C 0.2566(4) 0.3987(4) 0.56177(16) 0.0428 1.0000 Uani . . . . . .
C63 C 0.3272(4) 0.0632(4) 0.51372(15) 0.0424 1.0000 Uani . . . . . .
N1 N 0.3959(3) 0.7651(3) 0.81719(10) 0.0316 1.0000 Uani . . . . . .
N2 N 0.3754(3) 0.8471(3) 0.76439(10) 0.0296 1.0000 Uani . . . . . .
N3 N 0.3049(2) 0.7041(2) 0.70870(10) 0.0249 1.0000 Uani . . . . . .
N4 N 0.2376(2) 0.6541(3) 0.68869(10) 0.0262 1.0000 Uani . . . . . .
N5 N 0.1812(2) 0.7223(3) 0.67042(10) 0.0271 1.0000 Uani . . . . . .
Cl1 Cl 0.31490(7) 0.54000(7) 0.77324(3) 0.0251 1.0000 Uani . . . . . .
Ir1 Ir 0.425753(11) 0.643740(11) 0.739813(4) 0.0221 1.0000 Uani . . . . . .
B28 B 0.6090(3) 0.2604(3) 0.57736(12) 0.0236 1.0000 Uani . . . . . .
H11 H 0.0129 0.8074 0.6524 0.0647 1.0000 Uiso R . . . . .
H21 H -0.1098 0.7561 0.6066 0.0772 1.0000 Uiso R . . . . .
H31 H -0.0940 0.6105 0.5733 0.0531 1.0000 Uiso R . . . . .
H41 H 0.0458 0.5165 0.5832 0.0517 1.0000 Uiso R . . . . .
H51 H 0.1708 0.5667 0.6275 0.0432 1.0000 Uiso R . . . . .
H71 H 0.1843 0.8739 0.6697 0.0346 1.0000 Uiso R . . . . .
H92 H 0.3391 0.9361 0.7203 0.0358 1.0000 Uiso R . . . . .
H91 H 0.4251 0.8663 0.7110 0.0358 1.0000 Uiso R . . . . .
H111 H 0.3391 0.9785 0.7920 0.0495 1.0000 Uiso R . . . . .
H121 H 0.3655 0.8845 0.8533 0.0569 1.0000 Uiso R . . . . .
H151 H 0.5844 0.5944 0.9021 0.0463 1.0000 Uiso R . . . . .
H171 H 0.2940 0.5372 0.9000 0.0535 1.0000 Uiso R . . . . .
H193 H 0.6484 0.7211 0.8648 0.0496 1.0000 Uiso R . . . . .
H192 H 0.5754 0.8072 0.8580 0.0496 1.0000 Uiso R . . . . .
H191 H 0.5978 0.7369 0.8238 0.0496 1.0000 Uiso R . . . . .
H203 H 0.3983 0.4482 0.9433 0.0748 1.0000 Uiso R . . . . .
H202 H 0.4866 0.5089 0.9601 0.0748 1.0000 Uiso R . . . . .
H201 H 0.5032 0.4292 0.9287 0.0748 1.0000 Uiso R . . . . .
H213 H 0.1818 0.6269 0.8618 0.0638 1.0000 Uiso R . . . . .
H212 H 0.2133 0.7342 0.8544 0.0638 1.0000 Uiso R . . . . .
H211 H 0.2180 0.6574 0.8211 0.0638 1.0000 Uiso R . . . . .
H273 H 0.6704 0.7437 0.7685 0.0534 1.0000 Uiso R . . . . .
H272 H 0.6037 0.8132 0.7433 0.0534 1.0000 Uiso R . . . . .
H271 H 0.6942 0.7641 0.7252 0.0534 1.0000 Uiso R . . . . .
H283 H 0.4832 0.7162 0.6403 0.0506 1.0000 Uiso R . . . . .
H282 H 0.4965 0.7981 0.6715 0.0506 1.0000 Uiso R . . . . .
H281 H 0.5879 0.7515 0.6531 0.0506 1.0000 Uiso R . . . . .
H293 H 0.4152 0.4592 0.6592 0.0547 1.0000 Uiso R . . . . .
H292 H 0.3761 0.5631 0.6489 0.0547 1.0000 Uiso R . . . . .
H291 H 0.4745 0.5272 0.6324 0.0547 1.0000 Uiso R . . . . .
H303 H 0.5182 0.3922 0.7573 0.0685 1.0000 Uiso R . . . . .
H302 H 0.4224 0.4014 0.7315 0.0685 1.0000 Uiso R . . . . .
H301 H 0.5196 0.3693 0.7129 0.0685 1.0000 Uiso R . . . . .
H313 H 0.5995 0.4829 0.7943 0.0644 1.0000 Uiso R . . . . .
H312 H 0.6093 0.5908 0.8080 0.0644 1.0000 Uiso R . . . . .
H311 H 0.6906 0.5441 0.7835 0.0644 1.0000 Uiso R . . . . .
H331 H 0.6957 0.3358 0.6490 0.0301 1.0000 Uiso R . . . . .
H351 H 0.7216 0.6242 0.6247 0.0354 1.0000 Uiso R . . . . .
H371 H 0.5914 0.4410 0.5456 0.0315 1.0000 Uiso R . . . . .
H411 H 0.7097 0.0797 0.5778 0.0383 1.0000 Uiso R . . . . .
H431 H 0.6525 -0.0307 0.6845 0.0437 1.0000 Uiso R . . . . .
H451 H 0.5457 0.2344 0.6520 0.0349 1.0000 Uiso R . . . . .
H491 H 0.5801 0.2246 0.4954 0.0321 1.0000 Uiso R . . . . .
H511 H 0.8551 0.2580 0.4557 0.0389 1.0000 Uiso R . . . . .
H531 H 0.8074 0.2759 0.5717 0.0359 1.0000 Uiso R . . . . .
H571 H 0.4437 0.3852 0.5815 0.0309 1.0000 Uiso R . . . . .
H591 H 0.2250 0.2232 0.5304 0.0334 1.0000 Uiso R . . . . .
H611 H 0.4999 0.1129 0.5430 0.0348 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.17516(5)

loop_
_oxford_twin_element_scale_factors
0.9988(2)
0.0012(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
F70 . F72 . 1.13(2) yes
F70 . F91 . 1.58(2) yes
F70 . F92 . 1.062(17) yes
F70 . C46 . 1.216(13) yes
F71 . F92 . 1.70(2) yes
F71 . C46 . 1.46(2) yes
F72 . F80 . 1.34(2) yes
F72 . F81 . 1.47(3) yes
F72 . C46 . 1.324(17) yes
F80 . F82 . 1.56(2) yes
F80 . C46 . 1.433(14) yes
F81 . F82 . 1.01(2) yes
F81 . F90 . 1.684(19) yes
F81 . C46 . 1.243(18) yes
F82 . F90 . 0.773(15) yes
F82 . F91 . 1.53(2) yes
F82 . C46 . 1.298(13) yes
F90 . F91 . 0.98(2) yes
F90 . F92 . 1.738(16) yes
F90 . C46 . 1.360(11) yes
F91 . F92 . 0.819(19) yes
F91 . C46 . 1.340(14) yes
F92 . C46 . 1.458(14) yes
F190 . F192 . 1.488(19) yes
F190 . F212 . 1.28(2) yes
F190 . C62 . 1.411(15) yes
F191 . F192 . 0.852(16) yes
F191 . F200 . 1.59(2) yes
F191 . F212 . 1.691(19) yes
F191 . C62 . 1.306(13) yes
F192 . F200 . 0.844(17) yes
F192 . F201 . 1.695(18) yes
F192 . C62 . 1.314(12) yes
F200 . F201 . 1.00(2) yes
F200 . F202 . 1.59(2) yes
F200 . C62 . 1.329(14) yes
F201 . F210 . 1.47(2) yes
F201 . C62 . 1.326(14) yes
F202 . F210 . 1.03(2) yes
F202 . F211 . 1.76(2) yes
F202 . C62 . 1.405(14) yes
F210 . F211 . 0.747(19) yes
F210 . F212 . 1.18(2) yes
F210 . C62 . 1.240(17) yes
F211 . C62 . 1.434(12) yes
F212 . C62 . 1.311(15) yes
F1 . C38 . 1.332(5) yes
F2 . C38 . 1.337(6) yes
F3 . C38 . 1.328(5) yes
F4 . C39 . 1.316(6) yes
F5 . C39 . 1.305(6) yes
F6 . C39 . 1.321(6) yes
F10 . C47 . 1.315(6) yes
F11 . C47 . 1.325(6) yes
F12 . C47 . 1.330(6) yes
F13 . C54 . 1.311(6) yes
F14 . C54 . 1.325(6) yes
F15 . C54 . 1.350(6) yes
F16 . C55 . 1.298(8) yes
F17 . C55 . 1.318(7) yes
F18 . C55 . 1.306(6) yes
F22 . C63 . 1.313(6) yes
F23 . C63 . 1.309(7) yes
F24 . C63 . 1.296(6) yes
C1 . C2 . 1.393(8) yes
C1 . C6 . 1.379(6) yes
C1 . H11 . 0.950 no
C2 . C3 . 1.360(8) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.363(7) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.383(6) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.371(6) yes
C5 . H51 . 0.950 no
C6 . N5 . 1.440(5) yes
C7 . C8 . 1.359(6) yes
C7 . N5 . 1.352(5) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.491(6) yes
C8 . N3 . 1.362(5) yes
C9 . N2 . 1.456(5) yes
C9 . H92 . 0.950 no
C9 . H91 . 0.950 no
C10 . N1 . 1.360(5) yes
C10 . N2 . 1.352(5) yes
C10 . Ir1 . 2.053(4) yes
C11 . C12 . 1.334(7) yes
C11 . N2 . 1.383(6) yes
C11 . H111 . 0.950 no
C12 . N1 . 1.393(6) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.390(6) yes
C13 . C18 . 1.383(7) yes
C13 . N1 . 1.453(6) yes
C14 . C15 . 1.391(6) yes
C14 . C19 . 1.502(6) yes
C15 . C16 . 1.383(7) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.392(7) yes
C16 . C20 . 1.505(7) yes
C17 . C18 . 1.386(7) yes
C17 . H171 . 0.950 no
C18 . C21 . 1.508(7) yes
C19 . H193 . 0.950 no
C19 . H192 . 0.950 no
C19 . H191 . 0.950 no
C20 . H203 . 0.950 no
C20 . H202 . 0.950 no
C20 . H201 . 0.950 no
C21 . H213 . 0.950 no
C21 . H212 . 0.950 no
C21 . H211 . 0.950 no
C22 . C23 . 1.427(6) yes
C22 . C26 . 1.430(7) yes
C22 . C27 . 1.503(6) yes
C22 . Ir1 . 2.166(4) yes
C23 . C24 . 1.455(6) yes
C23 . C28 . 1.489(6) yes
C23 . Ir1 . 2.171(4) yes
C24 . C25 . 1.417(6) yes
C24 . C29 . 1.501(6) yes
C24 . Ir1 . 2.214(4) yes
C25 . C26 . 1.453(7) yes
C25 . C30 . 1.480(7) yes
C25 . Ir1 . 2.230(4) yes
C26 . C31 . 1.499(6) yes
C26 . Ir1 . 2.155(4) yes
C27 . H273 . 0.950 no
C27 . H272 . 0.950 no
C27 . H271 . 0.950 no
C28 . H283 . 0.950 no
C28 . H282 . 0.950 no
C28 . H281 . 0.950 no
C29 . H293 . 0.950 no
C29 . H292 . 0.950 no
C29 . H291 . 0.950 no
C30 . H303 . 0.950 no
C30 . H302 . 0.950 no
C30 . H301 . 0.950 no
C31 . H313 . 0.950 no
C31 . H312 . 0.950 no
C31 . H311 . 0.950 no
C32 . C33 . 1.398(5) yes
C32 . C37 . 1.400(6) yes
C32 . B28 . 1.641(6) yes
C33 . C34 . 1.401(6) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.372(6) yes
C34 . C38 . 1.494(6) yes
C35 . C36 . 1.396(6) yes
C35 . H351 . 0.950 no
C36 . C37 . 1.377(6) yes
C36 . C39 . 1.493(6) yes
C37 . H371 . 0.950 no
C40 . C41 . 1.401(6) yes
C40 . C45 . 1.401(6) yes
C40 . B28 . 1.637(6) yes
C41 . C42 . 1.395(6) yes
C41 . H411 . 0.950 no
C42 . C43 . 1.384(7) yes
C42 . C46 . 1.488(7) yes
C43 . C44 . 1.382(7) yes
C43 . H431 . 0.950 no
C44 . C45 . 1.393(6) yes
C44 . C47 . 1.498(7) yes
C45 . H451 . 0.950 no
C48 . C49 . 1.393(5) yes
C48 . C53 . 1.401(5) yes
C48 . B28 . 1.646(6) yes
C49 . C50 . 1.399(6) yes
C49 . H491 . 0.950 no
C50 . C51 . 1.375(6) yes
C50 . C54 . 1.496(6) yes
C51 . C52 . 1.388(6) yes
C51 . H511 . 0.950 no
C52 . C53 . 1.387(6) yes
C52 . C55 . 1.496(6) yes
C53 . H531 . 0.950 no
C56 . C57 . 1.399(6) yes
C56 . C61 . 1.400(6) yes
C56 . B28 . 1.635(6) yes
C57 . C58 . 1.389(5) yes
C57 . H571 . 0.950 no
C58 . C59 . 1.382(6) yes
C58 . C62 . 1.486(6) yes
C59 . C60 . 1.379(6) yes
C59 . H591 . 0.950 no
C60 . C61 . 1.383(6) yes
C60 . C63 . 1.497(6) yes
C61 . H611 . 0.950 no
N3 . N4 . 1.312(5) yes
N3 . Ir1 . 2.093(3) yes
N4 . N5 . 1.345(5) yes
Cl1 . Ir1 . 2.3916(9) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F72 . F70 . F91 . 112.2(14) yes
F72 . F70 . F92 . 140.5(17) yes
F91 . F70 . F92 . 28.3(9) yes
F72 . F70 . C46 . 68.5(11) yes
F91 . F70 . C46 . 55.4(9) yes
F92 . F70 . C46 . 79.3(11) yes
F92 . F71 . C46 . 54.2(8) yes
F70 . F72 . F80 . 123.3(16) yes
F70 . F72 . F81 . 105.4(15) yes
F80 . F72 . F81 . 23.0(7) yes
F70 . F72 . C46 . 58.7(9) yes
F80 . F72 . C46 . 65.2(10) yes
F81 . F72 . C46 . 52.5(10) yes
F72 . F80 . F82 . 94.1(11) yes
F72 . F80 . C46 . 56.9(9) yes
F82 . F80 . C46 . 51.2(6) yes
F72 . F81 . F82 . 116.7(18) yes
F72 . F81 . F90 . 101.6(13) yes
F82 . F81 . F90 . 16.8(9) yes
F72 . F81 . C46 . 57.7(10) yes
F82 . F81 . C46 . 69.4(12) yes
F90 . F81 . C46 . 52.8(8) yes
F80 . F82 . F81 . 8.1(12) yes
F80 . F82 . F90 . 136.8(16) yes
F81 . F82 . F90 . 141(2) yes
F80 . F82 . F91 . 111.5(12) yes
F81 . F82 . F91 . 112.6(16) yes
F90 . F82 . F91 . 32.7(12) yes
F80 . F82 . C46 . 59.4(9) yes
F81 . F82 . C46 . 63.7(13) yes
F90 . F82 . C46 . 77.5(12) yes
F91 . F82 . C46 . 55.8(8) yes
F81 . F90 . F82 . 22.2(13) yes
F81 . F90 . F91 . 103.6(12) yes
F82 . F90 . F91 . 121.9(20) yes
F81 . F90 . F92 . 92.2(9) yes
F82 . F90 . F92 . 112.1(17) yes
F91 . F90 . F92 . 13.2(10) yes
F81 . F90 . C46 . 46.7(7) yes
F82 . F90 . C46 . 68.8(13) yes
F91 . F90 . C46 . 67.7(10) yes
F92 . F90 . C46 . 54.5(7) yes
F82 . F91 . F70 . 92.0(11) yes
F82 . F91 . F90 . 25.3(10) yes
F70 . F91 . F90 . 115.0(13) yes
F82 . F91 . F92 . 129.9(19) yes
F70 . F91 . F92 . 37.9(13) yes
F90 . F91 . F92 . 151(2) yes
F82 . F91 . C46 . 53.2(8) yes
F70 . F91 . C46 . 48.4(7) yes
F90 . F91 . C46 . 69.9(11) yes
F92 . F91 . C46 . 81.1(15) yes
F71 . F92 . F90 . 97.2(10) yes
F71 . F92 . F70 . 4.4(10) yes
F90 . F92 . F70 . 99.5(10) yes
F71 . F92 . F91 . 111.0(19) yes
F90 . F92 . F91 . 15.8(12) yes
F70 . F92 . F91 . 113.8(18) yes
F71 . F92 . C46 . 54.5(9) yes
F90 . F92 . C46 . 49.4(5) yes
F70 . F92 . C46 . 55.0(9) yes
F91 . F92 . C46 . 65.3(13) yes
F192 . F190 . F212 . 105.6(12) yes
F192 . F190 . C62 . 53.8(7) yes
F212 . F190 . C62 . 58.1(9) yes
F192 . F191 . F200 . 20.3(12) yes
F192 . F191 . F212 . 116.4(14) yes
F200 . F191 . F212 . 96.2(10) yes
F192 . F191 . C62 . 71.5(12) yes
F200 . F191 . C62 . 53.5(8) yes
F212 . F191 . C62 . 49.9(6) yes
F190 . F192 . F191 . 10.4(11) yes
F190 . F192 . F200 . 129.6(19) yes
F191 . F192 . F200 . 139(2) yes
F190 . F192 . F201 . 104.4(11) yes
F191 . F192 . F201 . 113.9(14) yes
F200 . F192 . F201 . 25.4(13) yes
F190 . F192 . C62 . 60.1(9) yes
F191 . F192 . C62 . 70.5(12) yes
F200 . F192 . C62 . 72.3(13) yes
F201 . F192 . C62 . 50.4(6) yes
F191 . F200 . F192 . 20.4(12) yes
F191 . F200 . F201 . 112.9(13) yes
F192 . F200 . F201 . 133(2) yes
F191 . F200 . F202 . 101.0(10) yes
F192 . F200 . F202 . 121.4(19) yes
F201 . F200 . F202 . 12.0(11) yes
F191 . F200 . C62 . 52.2(7) yes
F192 . F200 . C62 . 70.4(12) yes
F201 . F200 . C62 . 67.7(11) yes
F202 . F200 . C62 . 56.7(9) yes
F192 . F201 . F200 . 21.2(10) yes
F192 . F201 . F210 . 91.8(12) yes
F200 . F201 . F210 . 113.0(15) yes
F192 . F201 . C62 . 49.8(7) yes
F200 . F201 . C62 . 68.0(11) yes
F210 . F201 . C62 . 52.2(8) yes
F200 . F202 . F210 . 103.1(14) yes
F200 . F202 . F211 . 97.7(9) yes
F210 . F202 . F211 . 6.5(11) yes
F200 . F202 . C62 . 52.3(7) yes
F210 . F202 . C62 . 58.9(12) yes
F211 . F202 . C62 . 52.4(7) yes
F201 . F210 . F202 . 21.8(9) yes
F201 . F210 . F211 . 145(2) yes
F202 . F210 . F211 . 165(3) yes
F201 . F210 . F212 . 118.8(17) yes
F202 . F210 . F212 . 140(2) yes
F211 . F210 . F212 . 26.0(13) yes
F201 . F210 . C62 . 57.7(9) yes
F202 . F210 . C62 . 75.8(13) yes
F211 . F210 . C62 . 88.8(19) yes
F212 . F210 . C62 . 65.4(12) yes
F202 . F211 . F210 . 8.9(16) yes
F202 . F211 . C62 . 50.9(6) yes
F210 . F211 . C62 . 59.8(16) yes
F190 . F212 . F191 . 20.5(8) yes
F190 . F212 . F210 . 118.8(17) yes
F191 . F212 . F210 . 98.3(14) yes
F190 . F212 . C62 . 66.1(9) yes
F191 . F212 . C62 . 49.6(8) yes
F210 . F212 . C62 . 59.4(11) yes
C2 . C1 . C6 . 118.3(5) yes
C2 . C1 . H11 . 121.1 no
C6 . C1 . H11 . 120.5 no
C1 . C2 . C3 . 121.1(5) yes
C1 . C2 . H21 . 119.4 no
C3 . C2 . H21 . 119.6 no
C2 . C3 . C4 . 119.7(5) yes
C2 . C3 . H31 . 120.1 no
C4 . C3 . H31 . 120.1 no
C3 . C4 . C5 . 120.7(5) yes
C3 . C4 . H41 . 119.6 no
C5 . C4 . H41 . 119.7 no
C4 . C5 . C6 . 119.3(4) yes
C4 . C5 . H51 . 120.6 no
C6 . C5 . H51 . 120.1 no
C1 . C6 . C5 . 120.9(4) yes
C1 . C6 . N5 . 120.1(4) yes
C5 . C6 . N5 . 119.0(4) yes
C8 . C7 . N5 . 104.9(4) yes
C8 . C7 . H71 . 127.5 no
N5 . C7 . H71 . 127.6 no
C7 . C8 . C9 . 133.7(4) yes
C7 . C8 . N3 . 107.1(4) yes
C9 . C8 . N3 . 119.2(4) yes
C8 . C9 . N2 . 110.0(3) yes
C8 . C9 . H92 . 109.3 no
N2 . C9 . H92 . 109.4 no
C8 . C9 . H91 . 109.2 no
N2 . C9 . H91 . 109.5 no
H92 . C9 . H91 . 109.5 no
N1 . C10 . N2 . 103.8(3) yes
N1 . C10 . Ir1 . 134.7(3) yes
N2 . C10 . Ir1 . 121.5(3) yes
C12 . C11 . N2 . 105.7(4) yes
C12 . C11 . H111 . 127.4 no
N2 . C11 . H111 . 126.9 no
C11 . C12 . N1 . 107.8(4) yes
C11 . C12 . H121 . 126.2 no
N1 . C12 . H121 . 126.0 no
C14 . C13 . C18 . 122.5(4) yes
C14 . C13 . N1 . 117.8(4) yes
C18 . C13 . N1 . 119.3(4) yes
C13 . C14 . C15 . 117.6(4) yes
C13 . C14 . C19 . 121.7(4) yes
C15 . C14 . C19 . 120.5(4) yes
C14 . C15 . C16 . 121.8(5) yes
C14 . C15 . H151 . 119.1 no
C16 . C15 . H151 . 119.1 no
C15 . C16 . C17 . 118.2(5) yes
C15 . C16 . C20 . 120.7(5) yes
C17 . C16 . C20 . 121.1(5) yes
C16 . C17 . C18 . 122.1(5) yes
C16 . C17 . H171 . 118.9 no
C18 . C17 . H171 . 119.0 no
C17 . C18 . C13 . 117.5(4) yes
C17 . C18 . C21 . 120.0(5) yes
C13 . C18 . C21 . 122.5(5) yes
C14 . C19 . H193 . 109.6 no
C14 . C19 . H192 . 109.2 no
H193 . C19 . H192 . 109.5 no
C14 . C19 . H191 . 109.6 no
H193 . C19 . H191 . 109.5 no
H192 . C19 . H191 . 109.5 no
C16 . C20 . H203 . 109.6 no
C16 . C20 . H202 . 109.4 no
H203 . C20 . H202 . 109.5 no
C16 . C20 . H201 . 109.4 no
H203 . C20 . H201 . 109.5 no
H202 . C20 . H201 . 109.5 no
C18 . C21 . H213 . 109.5 no
C18 . C21 . H212 . 109.5 no
H213 . C21 . H212 . 109.5 no
C18 . C21 . H211 . 109.4 no
H213 . C21 . H211 . 109.5 no
H212 . C21 . H211 . 109.5 no
C23 . C22 . C26 . 109.0(4) yes
C23 . C22 . C27 . 124.0(4) yes
C26 . C22 . C27 . 126.9(4) yes
C23 . C22 . Ir1 . 71.0(2) yes
C26 . C22 . Ir1 . 70.3(2) yes
C27 . C22 . Ir1 . 129.0(3) yes
C22 . C23 . C24 . 107.3(4) yes
C22 . C23 . C28 . 127.5(4) yes
C24 . C23 . C28 . 124.9(4) yes
C22 . C23 . Ir1 . 70.6(2) yes
C24 . C23 . Ir1 . 72.2(2) yes
C28 . C23 . Ir1 . 127.6(3) yes
C23 . C24 . C25 . 108.1(4) yes
C23 . C24 . C29 . 125.5(4) yes
C25 . C24 . C29 . 126.2(4) yes
C23 . C24 . Ir1 . 69.0(2) yes
C25 . C24 . Ir1 . 72.0(2) yes
C29 . C24 . Ir1 . 127.6(3) yes
C24 . C25 . C26 . 108.2(4) yes
C24 . C25 . C30 . 125.7(5) yes
C26 . C25 . C30 . 126.1(5) yes
C24 . C25 . Ir1 . 70.8(2) yes
C26 . C25 . Ir1 . 67.9(2) yes
C30 . C25 . Ir1 . 126.8(4) yes
C25 . C26 . C22 . 107.2(4) yes
C25 . C26 . C31 . 123.2(5) yes
C22 . C26 . C31 . 128.1(5) yes
C25 . C26 . Ir1 . 73.5(2) yes
C22 . C26 . Ir1 . 71.1(2) yes
C31 . C26 . Ir1 . 132.1(4) yes
C22 . C27 . H273 . 109.4 no
C22 . C27 . H272 . 109.5 no
H273 . C27 . H272 . 109.5 no
C22 . C27 . H271 . 109.4 no
H273 . C27 . H271 . 109.5 no
H272 . C27 . H271 . 109.5 no
C23 . C28 . H283 . 109.6 no
C23 . C28 . H282 . 109.5 no
H283 . C28 . H282 . 109.5 no
C23 . C28 . H281 . 109.3 no
H283 . C28 . H281 . 109.5 no
H282 . C28 . H281 . 109.5 no
C24 . C29 . H293 . 109.4 no
C24 . C29 . H292 . 109.3 no
H293 . C29 . H292 . 109.5 no
C24 . C29 . H291 . 109.6 no
H293 . C29 . H291 . 109.5 no
H292 . C29 . H291 . 109.5 no
C25 . C30 . H303 . 109.3 no
C25 . C30 . H302 . 109.3 no
H303 . C30 . H302 . 109.5 no
C25 . C30 . H301 . 109.8 no
H303 . C30 . H301 . 109.5 no
H302 . C30 . H301 . 109.5 no
C26 . C31 . H313 . 109.5 no
C26 . C31 . H312 . 109.4 no
H313 . C31 . H312 . 109.5 no
C26 . C31 . H311 . 109.5 no
H313 . C31 . H311 . 109.5 no
H312 . C31 . H311 . 109.5 no
C33 . C32 . C37 . 115.2(4) yes
C33 . C32 . B28 . 126.0(4) yes
C37 . C32 . B28 . 118.3(3) yes
C32 . C33 . C34 . 122.3(4) yes
C32 . C33 . H331 . 118.9 no
C34 . C33 . H331 . 118.8 no
C33 . C34 . C35 . 120.6(4) yes
C33 . C34 . C38 . 119.3(4) yes
C35 . C34 . C38 . 120.0(4) yes
C34 . C35 . C36 . 118.4(4) yes
C34 . C35 . H351 . 120.7 no
C36 . C35 . H351 . 120.9 no
C35 . C36 . C37 . 120.4(4) yes
C35 . C36 . C39 . 118.4(4) yes
C37 . C36 . C39 . 121.2(4) yes
C32 . C37 . C36 . 123.1(4) yes
C32 . C37 . H371 . 118.4 no
C36 . C37 . H371 . 118.5 no
C34 . C38 . F2 . 112.6(4) yes
C34 . C38 . F1 . 112.7(4) yes
F2 . C38 . F1 . 105.7(4) yes
C34 . C38 . F3 . 112.8(4) yes
F2 . C38 . F3 . 105.7(4) yes
F1 . C38 . F3 . 106.6(4) yes
C36 . C39 . F6 . 113.7(4) yes
C36 . C39 . F4 . 112.6(4) yes
F6 . C39 . F4 . 104.8(5) yes
C36 . C39 . F5 . 113.1(4) yes
F6 . C39 . F5 . 106.6(4) yes
F4 . C39 . F5 . 105.2(5) yes
C41 . C40 . C45 . 116.0(4) yes
C41 . C40 . B28 . 123.6(4) yes
C45 . C40 . B28 . 120.3(4) yes
C40 . C41 . C42 . 121.9(4) yes
C40 . C41 . H411 . 119.3 no
C42 . C41 . H411 . 118.8 no
C41 . C42 . C43 . 120.6(4) yes
C41 . C42 . C46 . 120.5(5) yes
C43 . C42 . C46 . 118.9(4) yes
C42 . C43 . C44 . 118.9(4) yes
C42 . C43 . H431 . 120.5 no
C44 . C43 . H431 . 120.6 no
C43 . C44 . C45 . 120.2(4) yes
C43 . C44 . C47 . 120.0(4) yes
C45 . C44 . C47 . 119.7(4) yes
C40 . C45 . C44 . 122.4(4) yes
C40 . C45 . H451 . 118.8 no
C44 . C45 . H451 . 118.7 no
F71 . C46 . F92 . 71.3(9) yes
F71 . C46 . C42 . 113.6(8) yes
F92 . C46 . C42 . 109.3(6) yes
F71 . C46 . F80 . 85.6(9) yes
F92 . C46 . F80 . 144.9(8) yes
C42 . C46 . F80 . 104.1(6) yes
F71 . C46 . F90 . 132.2(9) yes
F92 . C46 . F90 . 76.1(8) yes
C42 . C46 . F90 . 109.5(6) yes
F80 . C46 . F90 . 103.0(8) yes
F71 . C46 . F91 . 99.2(11) yes
F92 . C46 . F91 . 33.7(8) yes
C42 . C46 . F91 . 114.9(7) yes
F80 . C46 . F91 . 134.1(10) yes
F90 . C46 . F91 . 42.4(9) yes
F71 . C46 . F72 . 27.8(7) yes
F92 . C46 . F72 . 95.8(10) yes
C42 . C46 . F72 . 118.1(7) yes
F80 . C46 . F72 . 57.9(10) yes
F90 . C46 . F72 . 131.5(8) yes
F71 . C46 . F82 . 125.4(10) yes
F92 . C46 . F82 . 102.5(10) yes
C42 . C46 . F82 . 119.2(8) yes
F80 . C46 . F82 . 69.4(10) yes
F90 . C46 . F82 . 33.7(7) yes
F71 . C46 . F81 . 96.0(12) yes
F92 . C46 . F81 . 131.6(10) yes
C42 . C46 . F81 . 118.4(9) yes
F80 . C46 . F81 . 23.5(9) yes
F90 . C46 . F81 . 80.5(10) yes
F71 . C46 . F70 . 26.0(7) yes
F92 . C46 . F70 . 45.7(8) yes
C42 . C46 . F70 . 113.2(7) yes
F80 . C46 . F70 . 110.3(10) yes
F90 . C46 . F70 . 115.6(9) yes
F91 . C46 . F72 . 116.6(11) yes
F91 . C46 . F82 . 71.0(11) yes
F72 . C46 . F82 . 108.3(11) yes
F91 . C46 . F81 . 111.5(12) yes
F72 . C46 . F81 . 69.7(12) yes
F82 . C46 . F81 . 46.8(10) yes
F91 . C46 . F70 . 76.2(11) yes
F72 . C46 . F70 . 52.8(9) yes
F82 . C46 . F70 . 126.0(9) yes
F81 . C46 . F70 . 115.5(12) yes
C44 . C47 . F12 . 113.0(4) yes
C44 . C47 . F11 . 112.2(4) yes
F12 . C47 . F11 . 104.9(4) yes
C44 . C47 . F10 . 114.1(4) yes
F12 . C47 . F10 . 108.1(5) yes
F11 . C47 . F10 . 103.8(5) yes
C49 . C48 . C53 . 115.7(4) yes
C49 . C48 . B28 . 125.3(3) yes
C53 . C48 . B28 . 118.6(3) yes
C48 . C49 . C50 . 121.7(4) yes
C48 . C49 . H491 . 119.2 no
C50 . C49 . H491 . 119.1 no
C49 . C50 . C51 . 121.5(4) yes
C49 . C50 . C54 . 120.2(4) yes
C51 . C50 . C54 . 118.3(4) yes
C50 . C51 . C52 . 117.9(4) yes
C50 . C51 . H511 . 120.9 no
C52 . C51 . H511 . 121.2 no
C51 . C52 . C53 . 120.5(4) yes
C51 . C52 . C55 . 118.8(4) yes
C53 . C52 . C55 . 120.7(4) yes
C48 . C53 . C52 . 122.7(4) yes
C48 . C53 . H531 . 118.7 no
C52 . C53 . H531 . 118.6 no
C50 . C54 . F15 . 111.6(4) yes
C50 . C54 . F14 . 112.1(4) yes
F15 . C54 . F14 . 104.5(4) yes
C50 . C54 . F13 . 114.6(4) yes
F15 . C54 . F13 . 106.0(4) yes
F14 . C54 . F13 . 107.2(4) yes
C52 . C55 . F17 . 112.2(5) yes
C52 . C55 . F18 . 114.1(4) yes
F17 . C55 . F18 . 106.6(6) yes
C52 . C55 . F16 . 112.9(5) yes
F17 . C55 . F16 . 104.8(5) yes
F18 . C55 . F16 . 105.6(5) yes
C57 . C56 . C61 . 115.4(4) yes
C57 . C56 . B28 . 124.4(4) yes
C61 . C56 . B28 . 120.2(4) yes
C56 . C57 . C58 . 122.1(4) yes
C56 . C57 . H571 . 118.9 no
C58 . C57 . H571 . 119.0 no
C57 . C58 . C59 . 121.1(4) yes
C57 . C58 . C62 . 119.0(4) yes
C59 . C58 . C62 . 119.9(4) yes
C58 . C59 . C60 . 118.0(4) yes
C58 . C59 . H591 . 121.1 no
C60 . C59 . H591 . 121.0 no
C59 . C60 . C61 . 121.0(4) yes
C59 . C60 . C63 . 120.2(4) yes
C61 . C60 . C63 . 118.8(4) yes
C56 . C61 . C60 . 122.5(4) yes
C56 . C61 . H611 . 118.6 no
C60 . C61 . H611 . 118.9 no
C58 . C62 . F211 . 110.9(6) yes
C58 . C62 . F190 . 109.1(7) yes
F211 . C62 . F190 . 80.1(9) yes
C58 . C62 . F202 . 111.0(6) yes
F211 . C62 . F202 . 76.6(9) yes
F190 . C62 . F202 . 138.6(9) yes
C58 . C62 . F200 . 113.2(7) yes
F211 . C62 . F200 . 132.0(10) yes
F190 . C62 . F200 . 101.9(10) yes
F202 . C62 . F200 . 71.0(11) yes
C58 . C62 . F201 . 113.2(6) yes
F211 . C62 . F201 . 100.8(9) yes
F190 . C62 . F201 . 133.9(9) yes
F202 . C62 . F201 . 27.1(6) yes
F200 . C62 . F201 . 44.3(9) yes
C58 . C62 . F192 . 114.9(7) yes
F211 . C62 . F192 . 129.5(9) yes
F190 . C62 . F192 . 66.1(9) yes
F202 . C62 . F192 . 104.7(9) yes
F200 . C62 . F192 . 37.2(8) yes
C58 . C62 . F212 . 110.7(7) yes
F211 . C62 . F212 . 25.1(6) yes
F190 . C62 . F212 . 55.7(9) yes
F202 . C62 . F212 . 99.9(10) yes
F200 . C62 . F212 . 135.4(8) yes
C58 . C62 . F191 . 115.8(7) yes
F211 . C62 . F191 . 102.4(8) yes
F190 . C62 . F191 . 28.1(7) yes
F202 . C62 . F191 . 129.6(9) yes
F200 . C62 . F191 . 74.2(10) yes
C58 . C62 . F210 . 117.4(7) yes
F211 . C62 . F210 . 31.4(9) yes
F190 . C62 . F210 . 105.8(12) yes
F202 . C62 . F210 . 45.3(9) yes
F200 . C62 . F210 . 108.1(13) yes
F201 . C62 . F192 . 79.9(9) yes
F201 . C62 . F212 . 120.8(9) yes
F192 . C62 . F212 . 114.3(10) yes
F201 . C62 . F191 . 112.1(10) yes
F192 . C62 . F191 . 37.9(7) yes
F212 . C62 . F191 . 80.5(9) yes
F201 . C62 . F210 . 70.0(11) yes
F192 . C62 . F210 . 126.5(9) yes
F212 . C62 . F210 . 55.2(10) yes
F191 . C62 . F210 . 119.4(10) yes
C60 . C63 . F22 . 113.7(4) yes
C60 . C63 . F23 . 111.7(4) yes
F22 . C63 . F23 . 103.1(5) yes
C60 . C63 . F24 . 113.4(4) yes
F22 . C63 . F24 . 107.0(5) yes
F23 . C63 . F24 . 107.2(5) yes
C13 . N1 . C12 . 120.8(4) yes
C13 . N1 . C10 . 128.9(4) yes
C12 . N1 . C10 . 110.3(4) yes
C9 . N2 . C11 . 124.2(4) yes
C9 . N2 . C10 . 123.3(3) yes
C11 . N2 . C10 . 112.4(4) yes
C8 . N3 . N4 . 111.2(3) yes
C8 . N3 . Ir1 . 123.1(3) yes
N4 . N3 . Ir1 . 125.4(3) yes
N3 . N4 . N5 . 104.9(3) yes
C6 . N5 . C7 . 128.8(4) yes
C6 . N5 . N4 . 119.0(3) yes
C7 . N5 . N4 . 112.0(3) yes
C23 . Ir1 . C22 . 38.43(15) yes
C23 . Ir1 . C26 . 65.04(17) yes
C22 . Ir1 . C26 . 38.65(18) yes
C23 . Ir1 . C24 . 38.73(16) yes
C22 . Ir1 . C24 . 63.99(16) yes
C26 . Ir1 . C24 . 64.31(16) yes
C23 . Ir1 . C25 . 63.77(17) yes
C22 . Ir1 . C25 . 63.69(18) yes
C26 . Ir1 . C25 . 38.65(17) yes
C24 . Ir1 . C25 . 37.19(17) yes
C23 . Ir1 . N3 . 95.13(15) yes
C22 . Ir1 . N3 . 127.19(15) yes
C26 . Ir1 . N3 . 159.17(15) yes
C24 . Ir1 . N3 . 96.48(14) yes
C25 . Ir1 . N3 . 128.16(15) yes
C23 . Ir1 . Cl1 . 149.27(12) yes
C22 . Ir1 . Cl1 . 143.40(13) yes
C26 . Ir1 . Cl1 . 105.04(13) yes
C24 . Ir1 . Cl1 . 110.55(13) yes
C25 . Ir1 . Cl1 . 90.02(13) yes
C23 . Ir1 . C10 . 119.89(16) yes
C22 . Ir1 . C10 . 99.53(16) yes
C26 . Ir1 . C10 . 112.19(16) yes
C24 . Ir1 . C10 . 158.58(17) yes
C25 . Ir1 . C10 . 149.30(16) yes
N3 . Ir1 . Cl1 . 88.78(10) yes
N3 . Ir1 . C10 . 82.54(14) yes
Cl1 . Ir1 . C10 . 90.84(12) yes
C48 . B28 . C32 . 103.2(3) yes
C48 . B28 . C40 . 112.7(3) yes
C32 . B28 . C40 . 112.5(3) yes
C48 . B28 . C56 . 111.5(3) yes
C32 . B28 . C56 . 112.0(3) yes
C40 . B28 . C56 . 105.2(3) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C31 . H312 . C19 . 165.89(18) 0.950 2.553 3.482(7) yes
C49 . H491 . C61 . 124.42(13) 0.950 2.593 3.227(7) yes


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, hexanes'
####################################################################### 
# 
# 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_global
_database_code_depnum_ccdc_archive 'CCDC 1529841'
_audit_update_record             
;
2017-01-27 deposited with the CCDC.
2017-05-26 downloaded from the CCDC.
;
_audit_creation_date             2016-03-22
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'SCB_008_a.res in P2(1)/c'
_chemical_name_systematic        .
_chemical_melting_point          'not measured'

_cell_length_a                   19.3909(9)
_cell_length_b                   14.1822(6)
_cell_length_c                   18.3351(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.254(2)
_cell_angle_gamma                90
_cell_volume                     4730.5(2)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ir -1.4442 7.9887 27.3049 1.5928 16.7296 8.8655 15.6115 0.4179 5.8338 45.0011
11.4722 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C55 H57 B1 Cl1 Ir1 N6 
# Dc =      1.46 Fooo =   2112.00 Mu =     29.23 M =   1040.58
# Found Formula = C55 H57 B1 Cl1 Ir1 N6 
# Dc =      1.46 FOOO =   2112.00 Mu =     29.23 M =   1040.58

_chemical_formula_sum            'C55 H57 B1 Cl1 Ir1 N6'
_chemical_formula_moiety         'C55 H57 B1 Cl1 Ir1 N6'
_chemical_compound_source        SYN
_chemical_formula_weight         1040.58


_cell_measurement_reflns_used    7153
_cell_measurement_theta_min      5.273
_cell_measurement_theta_max      46.661
_cell_measurement_temperature    293

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.010
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_max          0.080

_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2112
_exptl_absorpt_coefficient_mu    2.923

# Sheldrick geometric approximatio 0.94 0.97 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.97
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      293
_diffrn_reflns_number            34016
_reflns_number_total             10329
_diffrn_reflns_av_R_equivalents  0.066
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 10329 
# Theoretical number of reflections is about 20894 


_diffrn_reflns_theta_min         1.119
_diffrn_reflns_theta_max         27.111
_diffrn_measured_fraction_theta_max 0.988

_diffrn_reflns_theta_full        26.569
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_reflns_limit_h_min              -24
_reflns_limit_h_max              23
_reflns_limit_k_min              0
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              23

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -3.10
_refine_diff_density_max         3.48


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         10302
_refine_ls_number_restraints     4
_refine_ls_number_parameters     583
_oxford_refine_ls_R_factor_ref   0.0776
_refine_ls_wR_factor_ref         0.0810
_refine_ls_goodness_of_fit_ref   0.9703
_refine_ls_shift/su_max          0.0024558
_refine_ls_shift/su_mean         0.0000300


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        10304
_refine_ls_R_factor_all          0.0777
_refine_ls_wR_factor_all         0.0811

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7088
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_gt          0.0680

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.01P)² +17.51P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.9443(3) 0.6805(5) 0.9484(3) 0.0362 1.0000 Uani . . . . . .
C2 C 0.9883(3) 0.7266(5) 0.9135(3) 0.0408 1.0000 Uani . . . . . .
C3 C 1.0284(3) 0.8041(5) 0.9510(3) 0.0473 1.0000 Uani . . . . . .
C4 C 1.0275(3) 0.8328(5) 1.0223(3) 0.0479 1.0000 Uani . . . . . .
C5 C 0.9898(3) 0.7790(5) 1.0585(3) 0.0470 1.0000 Uani . . . . . .
C6 C 0.9485(3) 0.7017(5) 1.0239(3) 0.0372 1.0000 Uani . . . . . .
C7 C 0.9987(3) 0.6894(6) 0.8404(3) 0.0607 1.0000 Uani . . . . . .
C8 C 1.0681(3) 0.9207(6) 1.0615(4) 0.0653 1.0000 Uani . . . . . .
C9 C 0.9164(3) 0.6395(5) 1.0708(3) 0.0496 1.0000 Uani . . . . . .
C10 C 0.8278(3) 0.5955(4) 0.8651(3) 0.0297 1.0000 Uani . . . . . .
C11 C 0.9339(4) 0.5133(5) 0.9095(4) 0.0522 1.0000 Uani . . . . . .
C12 C 0.8829(4) 0.4528(5) 0.8687(4) 0.0485 1.0000 Uani . . . . . .
C13 C 0.7491(3) 0.4649(4) 0.7896(3) 0.0359 1.0000 Uani . . . . . .
C14 C 0.6887(3) 0.4851(4) 0.8195(3) 0.0292 1.0000 Uani . . . . . .
C15 C 0.6368(3) 0.4303(4) 0.8325(3) 0.0333 1.0000 Uani . . . . . .
C16 C 0.5343(3) 0.4668(4) 0.8814(3) 0.0275 1.0000 Uani . . . . . .
C17 C 0.5410(3) 0.3988(4) 0.9380(3) 0.0334 1.0000 Uani . . . . . .
C18 C 0.4799(3) 0.3769(4) 0.9572(3) 0.0364 1.0000 Uani . . . . . .
C19 C 0.4133(3) 0.4212(4) 0.9218(3) 0.0359 1.0000 Uani D . . . . .
C20 C 0.4077(3) 0.4890(4) 0.8647(3) 0.0370 1.0000 Uani . . . . . .
C21 C 0.4675(3) 0.5116(4) 0.8446(3) 0.0353 1.0000 Uani . . . . . .
N22 N 0.3521(3) 0.3972(4) 0.9394(3) 0.0512 1.0000 Uani D . . . . .
C23 C 0.6987(3) 0.8371(4) 0.8097(3) 0.0363 1.0000 Uani . . . . . .
C24 C 0.6531(3) 0.7761(4) 0.7558(3) 0.0353 1.0000 Uani . . . . . .
C25 C 0.6947(4) 0.7308(4) 0.7152(3) 0.0423 1.0000 Uani . . . . . .
C26 C 0.7679(4) 0.7666(4) 0.7458(4) 0.0440 1.0000 Uani . . . . . .
C27 C 0.7713(3) 0.8289(4) 0.8061(3) 0.0418 1.0000 Uani . . . . . .
C28 C 0.6766(5) 0.9019(6) 0.8625(4) 0.0965 1.0000 Uani . . . . . .
C29 C 0.5729(4) 0.7613(6) 0.7394(5) 0.0957 1.0000 Uani . . . . . .
C30 C 0.6657(6) 0.6679(5) 0.6454(4) 0.1056 1.0000 Uani . . . . . .
C32 C 0.8342(4) 0.8894(6) 0.8538(5) 0.0946 1.0000 Uani . . . . . .
C33 C 0.7033(3) 0.1803(4) 0.9672(3) 0.0278 1.0000 Uani . . . . . .
C34 C 0.6320(3) 0.1705(4) 0.9161(3) 0.0320 1.0000 Uani . . . . . .
C35 C 0.6146(3) 0.1684(4) 0.8360(3) 0.0401 1.0000 Uani . . . . . .
C36 C 0.6687(3) 0.1751(4) 0.8044(3) 0.0420 1.0000 Uani . . . . . .
C37 C 0.7404(3) 0.1855(5) 0.8523(3) 0.0413 1.0000 Uani . . . . . .
C38 C 0.7569(3) 0.1870(4) 0.9327(3) 0.0361 1.0000 Uani . . . . . .
C39 C 0.7941(3) 0.1096(4) 1.1003(3) 0.0264 1.0000 Uani . . . . . .
C40 C 0.7936(3) 0.0232(4) 1.0639(3) 0.0348 1.0000 Uani . . . . . .
C41 C 0.8491(3) -0.0439(5) 1.0914(3) 0.0431 1.0000 Uani . . . . . .
C42 C 0.9084(3) -0.0262(5) 1.1573(3) 0.0453 1.0000 Uani . . . . . .
C43 C 0.9113(3) 0.0580(5) 1.1947(3) 0.0439 1.0000 Uani . . . . . .
C44 C 0.8555(3) 0.1241(4) 1.1668(3) 0.0346 1.0000 Uani . . . . . .
C45 C 0.6551(3) 0.1609(4) 1.0865(3) 0.0310 1.0000 Uani . . . . . .
C46 C 0.6283(3) 0.0700(5) 1.0813(4) 0.0514 1.0000 Uani . . . . . .
C47 C 0.5640(4) 0.0464(5) 1.0928(5) 0.0716 1.0000 Uani . . . . . .
C48 C 0.5244(4) 0.1151(6) 1.1144(4) 0.0621 1.0000 Uani . . . . . .
C49 C 0.5487(3) 0.2062(5) 1.1209(3) 0.0502 1.0000 Uani . . . . . .
C50 C 0.6120(3) 0.2291(4) 1.1064(3) 0.0365 1.0000 Uani . . . . . .
C51 C 0.7561(3) 0.2943(4) 1.0898(3) 0.0297 1.0000 Uani . . . . . .
C52 C 0.7751(3) 0.3221(4) 1.1673(3) 0.0376 1.0000 Uani . . . . . .
C53 C 0.8021(4) 0.4106(5) 1.1935(3) 0.0508 1.0000 Uani . . . . . .
C54 C 0.7899(4) 0.4540(5) 1.0657(4) 0.0570 1.0000 Uani . . . . . .
C55 C 0.8112(4) 0.4775(5) 1.1428(4) 0.0606 1.0000 Uani . . . . . .
C56 C 0.7634(3) 0.3653(4) 1.0402(3) 0.0415 1.0000 Uani . . . . . .
N1 N 0.9008(2) 0.6006(3) 0.9085(2) 0.0354 1.0000 Uani . . . . . .
N2 N 0.8185(3) 0.5039(3) 0.8415(2) 0.0351 1.0000 Uani . . . . . .
N3 N 0.6772(2) 0.5746(3) 0.8396(2) 0.0256 1.0000 Uani . . . . . .
N4 N 0.6211(2) 0.5779(3) 0.8640(2) 0.0263 1.0000 Uani . . . . . .
N5 N 0.5962(2) 0.4890(3) 0.8594(2) 0.0276 1.0000 Uani . . . . . .
B1 B 0.7274(3) 0.1876(5) 1.0623(3) 0.0258 1.0000 Uani . . . . . .
Ir1 Ir 0.742519(11) 0.691494(15) 0.836013(11) 0.0234 1.0000 Uani . . . . . .
Cl1 Cl 0.75326(6) 0.71482(9) 0.96991(6) 0.0235 1.0000 Uani . . . . . .
H171 H 0.5859 0.3692 0.9629 0.0410 1.0000 Uiso R . . . . .
H521 H 0.7690 0.2800 1.2036 0.0459 1.0000 Uiso R . . . . .
H441 H 0.8592 0.1802 1.1942 0.0407 1.0000 Uiso R . . . . .
H341 H 0.5941 0.1643 0.9363 0.0390 1.0000 Uiso R . . . . .
H501 H 0.6267 0.2923 1.1100 0.0440 1.0000 Uiso R . . . . .
H401 H 0.7538 0.0098 1.0183 0.0431 1.0000 Uiso R . . . . .
H381 H 0.8056 0.1932 0.9651 0.0429 1.0000 Uiso R . . . . .
H421 H 0.9464 -0.0699 1.1763 0.0550 1.0000 Uiso R . . . . .
H181 H 0.4842 0.3320 0.9955 0.0450 1.0000 Uiso R . . . . .
H431 H 0.9512 0.0713 1.2390 0.0550 1.0000 Uiso R . . . . .
H211 H 0.4631 0.5573 0.8063 0.0422 1.0000 Uiso R . . . . .
H411 H 0.8458 -0.1004 1.0642 0.0520 1.0000 Uiso R . . . . .
H371 H 0.7783 0.1914 0.8321 0.0492 1.0000 Uiso R . . . . .
H561 H 0.7509 0.3518 0.9866 0.0509 1.0000 Uiso R . . . . .
H31 H 1.0556 0.8379 0.9275 0.0568 1.0000 Uiso R . . . . .
H151 H 0.6296 0.3664 0.8239 0.0420 1.0000 Uiso R . . . . .
H201 H 0.3628 0.5183 0.8397 0.0448 1.0000 Uiso R . . . . .
H51 H 0.9923 0.7953 1.1084 0.0559 1.0000 Uiso R . . . . .
H351 H 0.5656 0.1633 0.8034 0.0489 1.0000 Uiso R . . . . .
H491 H 0.5223 0.2532 1.1349 0.0620 1.0000 Uiso R . . . . .
H361 H 0.6575 0.1713 0.7512 0.0518 1.0000 Uiso R . . . . .
H73 H 0.9999 0.7413 0.8069 0.0900 1.0000 Uiso R . . . . .
H72 H 0.9581 0.6487 0.8136 0.0898 1.0000 Uiso R . . . . .
H71 H 1.0440 0.6544 0.8527 0.0900 1.0000 Uiso R . . . . .
H132 H 0.7552 0.3972 0.7866 0.0430 1.0000 Uiso R . . . . .
H131 H 0.7375 0.4921 0.7381 0.0429 1.0000 Uiso R . . . . .
H531 H 0.8140 0.4245 1.2456 0.0630 1.0000 Uiso R . . . . .
H92 H 0.9549 0.6222 1.1181 0.0750 1.0000 Uiso R . . . . .
H91 H 0.8961 0.5833 1.0418 0.0751 1.0000 Uiso R . . . . .
H93 H 0.8791 0.6735 1.0829 0.0750 1.0000 Uiso R . . . . .
H461 H 0.6547 0.0218 1.0685 0.0611 1.0000 Uiso R . . . . .
H481 H 0.4816 0.0992 1.1240 0.0730 1.0000 Uiso R . . . . .
H541 H 0.7941 0.4984 1.0301 0.0699 1.0000 Uiso R . . . . .
H121 H 0.8889 0.3892 0.8600 0.0602 1.0000 Uiso R . . . . .
H471 H 0.5471 -0.0158 1.0858 0.0840 1.0000 Uiso R . . . . .
H111 H 0.9835 0.5005 0.9345 0.0660 1.0000 Uiso R . . . . .
H83 H 1.1017 0.9052 1.1124 0.0952 1.0000 Uiso R . . . . .
H82 H 1.0331 0.9663 1.0662 0.0950 1.0000 Uiso R . . . . .
H81 H 1.0952 0.9468 1.0313 0.0951 1.0000 Uiso R . . . . .
H551 H 0.8311 0.5364 1.1610 0.0741 1.0000 Uiso R . . . . .
C31 C 0.8263(5) 0.7471(7) 0.7116(5) 0.1130 1.0000 Uani . . . . . .
H312 H 0.8251 0.6817 0.6974 0.1709 1.0000 Uiso R . . . . .
H311 H 0.8730 0.7621 0.7495 0.1712 1.0000 Uiso R . . . . .
H313 H 0.8183 0.7859 0.6668 0.1709 1.0000 Uiso R . . . . .
H323 H 0.8776 0.8730 0.8423 0.1389 1.0000 Uiso R . . . . .
H321 H 0.8436 0.8789 0.9080 0.1390 1.0000 Uiso R . . . . .
H322 H 0.8230 0.9550 0.8419 0.1390 1.0000 Uiso R . . . . .
H283 H 0.7165 0.9081 0.9116 0.1460 1.0000 Uiso R . . . . .
H281 H 0.6343 0.8774 0.8715 0.1462 1.0000 Uiso R . . . . .
H282 H 0.6653 0.9625 0.8383 0.1460 1.0000 Uiso R . . . . .
H293 H 0.5596 0.7882 0.7804 0.1439 1.0000 Uiso R . . . . .
H292 H 0.5622 0.6952 0.7361 0.1439 1.0000 Uiso R . . . . .
H291 H 0.5452 0.7912 0.6915 0.1440 1.0000 Uiso R . . . . .
H303 H 0.6237 0.6343 0.6482 0.1529 1.0000 Uiso R . . . . .
H302 H 0.6514 0.7057 0.5997 0.1530 1.0000 Uiso R . . . . .
H301 H 0.7036 0.6245 0.6453 0.1530 1.0000 Uiso R . . . . .
H221 H 0.3587(15) 0.368(4) 0.982(2) 0.0640 1.0000 Uiso D . . . . .
H222 H 0.3147(18) 0.434(3) 0.925(3) 0.0639 1.0000 Uiso D . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.23103(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.393(8) yes
C1 . C6 . 1.392(7) yes
C1 . N1 . 1.451(7) yes
C2 . C3 . 1.384(8) yes
C2 . C7 . 1.518(7) yes
C3 . C4 . 1.375(8) yes
C3 . H31 . 0.923 no
C4 . C5 . 1.376(8) yes
C4 . C8 . 1.515(9) yes
C5 . C6 . 1.376(8) yes
C5 . H51 . 0.928 no
C6 . C9 . 1.509(8) yes
C7 . H73 . 0.963 no
C7 . H72 . 0.963 no
C7 . H71 . 0.964 no
C8 . H83 . 0.962 no
C8 . H82 . 0.962 no
C8 . H81 . 0.960 no
C9 . H92 . 0.958 no
C9 . H91 . 0.964 no
C9 . H93 . 0.959 no
C10 . N1 . 1.364(6) yes
C10 . N2 . 1.360(7) yes
C10 . Ir1 . 2.065(5) yes
C11 . C12 . 1.328(9) yes
C11 . N1 . 1.391(7) yes
C11 . H111 . 0.930 no
C12 . N2 . 1.379(7) yes
C12 . H121 . 0.930 no
C13 . C14 . 1.481(7) yes
C13 . N2 . 1.462(7) yes
C13 . H132 . 0.972 no
C13 . H131 . 0.971 no
C14 . C15 . 1.357(7) yes
C14 . N3 . 1.362(6) yes
C15 . N5 . 1.350(7) yes
C15 . H151 . 0.922 no
C16 . C17 . 1.389(7) yes
C16 . C21 . 1.391(7) yes
C16 . N5 . 1.428(6) yes
C17 . C18 . 1.382(7) yes
C17 . H171 . 0.932 no
C18 . C19 . 1.381(8) yes
C18 . H181 . 0.931 no
C19 . C20 . 1.398(8) yes
C19 . N22 . 1.375(7) yes
C20 . C21 . 1.371(7) yes
C20 . H201 . 0.929 no
C21 . H211 . 0.937 no
N22 . H221 . 0.859(19) no
N22 . H222 . 0.856(19) no
C23 . C24 . 1.379(8) yes
C23 . C27 . 1.438(8) yes
C23 . C28 . 1.501(8) yes
C23 . Ir1 . 2.222(5) yes
C24 . C25 . 1.426(8) yes
C24 . C29 . 1.494(8) yes
C24 . Ir1 . 2.201(5) yes
C25 . C26 . 1.426(9) yes
C25 . C30 . 1.500(8) yes
C25 . Ir1 . 2.158(5) yes
C26 . C27 . 1.399(8) yes
C26 . Ir1 . 2.161(5) yes
C26 . C31 . 1.499(8) yes
C27 . C32 . 1.499(8) yes
C27 . Ir1 . 2.150(5) yes
C28 . H283 . 0.966 no
C28 . H281 . 0.956 no
C28 . H282 . 0.957 no
C29 . H293 . 0.954 no
C29 . H292 . 0.958 no
C29 . H291 . 0.955 no
C30 . H303 . 0.962 no
C30 . H302 . 0.952 no
C30 . H301 . 0.959 no
C32 . H323 . 0.965 no
C32 . H321 . 0.959 no
C32 . H322 . 0.963 no
C33 . C34 . 1.382(7) yes
C33 . C38 . 1.395(7) yes
C33 . B1 . 1.645(6) yes
C34 . C35 . 1.389(7) yes
C34 . H341 . 0.934 no
C35 . C36 . 1.366(8) yes
C35 . H351 . 0.934 no
C36 . C37 . 1.372(7) yes
C36 . H361 . 0.926 no
C37 . C38 . 1.395(6) yes
C37 . H371 . 0.933 no
C38 . H381 . 0.930 no
C39 . C40 . 1.393(7) yes
C39 . C44 . 1.394(7) yes
C39 . B1 . 1.661(8) yes
C40 . C41 . 1.395(8) yes
C40 . H401 . 0.940 no
C41 . C42 . 1.371(8) yes
C41 . H411 . 0.934 no
C42 . C43 . 1.369(8) yes
C42 . H421 . 0.932 no
C43 . C44 . 1.390(8) yes
C43 . H431 . 0.926 no
C44 . H441 . 0.930 no
C45 . C46 . 1.382(8) yes
C45 . C50 . 1.406(7) yes
C45 . B1 . 1.653(7) yes
C46 . C47 . 1.375(8) yes
C46 . H461 . 0.932 no
C47 . C48 . 1.381(10) yes
C47 . H471 . 0.934 no
C48 . C49 . 1.366(9) yes
C48 . H481 . 0.933 no
C49 . C50 . 1.382(8) yes
C49 . H491 . 0.930 no
C50 . H501 . 0.935 no
C51 . C52 . 1.397(7) yes
C51 . C56 . 1.396(7) yes
C51 . B1 . 1.631(8) yes
C52 . C53 . 1.380(8) yes
C52 . H521 . 0.932 no
C53 . C55 . 1.383(9) yes
C53 . H531 . 0.924 no
C54 . C55 . 1.369(8) yes
C54 . C56 . 1.378(8) yes
C54 . H541 . 0.931 no
C55 . H551 . 0.932 no
C56 . H561 . 0.947 no
N3 . N4 . 1.314(5) yes
N3 . Ir1 . 2.100(4) yes
N4 . N5 . 1.343(6) yes
Ir1 . Cl1 . 2.4136(11) yes
C31 . H312 . 0.962 no
C31 . H311 . 0.955 no
C31 . H313 . 0.955 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C6 . 121.4(5) yes
C2 . C1 . N1 . 118.5(5) yes
C6 . C1 . N1 . 119.6(5) yes
C1 . C2 . C3 . 118.2(5) yes
C1 . C2 . C7 . 122.1(6) yes
C3 . C2 . C7 . 119.4(5) yes
C2 . C3 . C4 . 121.2(6) yes
C2 . C3 . H31 . 119.6 no
C4 . C3 . H31 . 119.2 no
C3 . C4 . C5 . 118.6(6) yes
C3 . C4 . C8 . 121.2(6) yes
C5 . C4 . C8 . 120.2(6) yes
C4 . C5 . C6 . 122.7(5) yes
C4 . C5 . H51 . 118.8 no
C6 . C5 . H51 . 118.5 no
C1 . C6 . C5 . 117.1(5) yes
C1 . C6 . C9 . 123.2(6) yes
C5 . C6 . C9 . 119.5(5) yes
C2 . C7 . H73 . 109.7 no
C2 . C7 . H72 . 108.9 no
H73 . C7 . H72 . 109.2 no
C2 . C7 . H71 . 111.1 no
H73 . C7 . H71 . 108.8 no
H72 . C7 . H71 . 109.1 no
C4 . C8 . H83 . 109.8 no
C4 . C8 . H82 . 109.2 no
H83 . C8 . H82 . 109.2 no
C4 . C8 . H81 . 110.0 no
H83 . C8 . H81 . 109.0 no
H82 . C8 . H81 . 109.6 no
C6 . C9 . H92 . 108.6 no
C6 . C9 . H91 . 109.9 no
H92 . C9 . H91 . 109.2 no
C6 . C9 . H93 . 109.3 no
H92 . C9 . H93 . 109.5 no
H91 . C9 . H93 . 110.2 no
N1 . C10 . N2 . 103.5(4) yes
N1 . C10 . Ir1 . 133.8(4) yes
N2 . C10 . Ir1 . 122.8(4) yes
C12 . C11 . N1 . 108.5(6) yes
C12 . C11 . H111 . 126.3 no
N1 . C11 . H111 . 125.1 no
C11 . C12 . N2 . 105.5(6) yes
C11 . C12 . H121 . 127.6 no
N2 . C12 . H121 . 126.9 no
C14 . C13 . N2 . 110.7(4) yes
C14 . C13 . H132 . 109.8 no
N2 . C13 . H132 . 108.0 no
C14 . C13 . H131 . 109.7 no
N2 . C13 . H131 . 109.5 no
H132 . C13 . H131 . 109.1 no
C13 . C14 . C15 . 133.2(5) yes
C13 . C14 . N3 . 120.3(5) yes
C15 . C14 . N3 . 106.6(5) yes
C14 . C15 . N5 . 105.9(5) yes
C14 . C15 . H151 . 127.6 no
N5 . C15 . H151 . 126.5 no
C17 . C16 . C21 . 120.7(5) yes
C17 . C16 . N5 . 119.6(5) yes
C21 . C16 . N5 . 119.7(5) yes
C16 . C17 . C18 . 118.6(5) yes
C16 . C17 . H171 . 120.6 no
C18 . C17 . H171 . 120.7 no
C17 . C18 . C19 . 121.5(5) yes
C17 . C18 . H181 . 119.1 no
C19 . C18 . H181 . 119.4 no
C18 . C19 . C20 . 118.8(5) yes
C18 . C19 . N22 . 121.4(5) yes
C20 . C19 . N22 . 119.8(6) yes
C19 . C20 . C21 . 120.6(6) yes
C19 . C20 . H201 . 119.6 no
C21 . C20 . H201 . 119.7 no
C16 . C21 . C20 . 119.6(5) yes
C16 . C21 . H211 . 120.4 no
C20 . C21 . H211 . 119.9 no
C19 . N22 . H221 . 117.9(18) no
C19 . N22 . H222 . 119.3(18) no
H221 . N22 . H222 . 114(4) no
C24 . C23 . C27 . 108.1(5) yes
C24 . C23 . C28 . 126.3(6) yes
C27 . C23 . C28 . 125.6(6) yes
C24 . C23 . Ir1 . 71.0(3) yes
C27 . C23 . Ir1 . 68.1(3) yes
C28 . C23 . Ir1 . 127.1(4) yes
C23 . C24 . C25 . 108.6(5) yes
C23 . C24 . C29 . 126.6(6) yes
C25 . C24 . C29 . 124.7(6) yes
C23 . C24 . Ir1 . 72.6(3) yes
C25 . C24 . Ir1 . 69.3(3) yes
C29 . C24 . Ir1 . 125.6(4) yes
C24 . C25 . C26 . 107.4(5) yes
C24 . C25 . C30 . 126.9(7) yes
C26 . C25 . C30 . 125.2(7) yes
C24 . C25 . Ir1 . 72.5(3) yes
C26 . C25 . Ir1 . 70.8(3) yes
C30 . C25 . Ir1 . 128.5(4) yes
C25 . C26 . C27 . 107.8(5) yes
C25 . C26 . Ir1 . 70.6(3) yes
C27 . C26 . Ir1 . 70.6(3) yes
C25 . C26 . C31 . 124.2(7) yes
C27 . C26 . C31 . 127.7(7) yes
Ir1 . C26 . C31 . 129.4(4) yes
C23 . C27 . C26 . 107.9(5) yes
C23 . C27 . C32 . 122.6(7) yes
C26 . C27 . C32 . 129.0(7) yes
C23 . C27 . Ir1 . 73.5(3) yes
C26 . C27 . Ir1 . 71.5(3) yes
C32 . C27 . Ir1 . 126.9(4) yes
C23 . C28 . H283 . 109.9 no
C23 . C28 . H281 . 109.9 no
H283 . C28 . H281 . 109.3 no
C23 . C28 . H282 . 108.7 no
H283 . C28 . H282 . 109.5 no
H281 . C28 . H282 . 109.5 no
C24 . C29 . H293 . 109.4 no
C24 . C29 . H292 . 109.8 no
H293 . C29 . H292 . 109.2 no
C24 . C29 . H291 . 109.7 no
H293 . C29 . H291 . 109.1 no
H292 . C29 . H291 . 109.6 no
C25 . C30 . H303 . 108.8 no
C25 . C30 . H302 . 109.0 no
H303 . C30 . H302 . 109.5 no
C25 . C30 . H301 . 108.7 no
H303 . C30 . H301 . 110.2 no
H302 . C30 . H301 . 110.5 no
C27 . C32 . H323 . 109.3 no
C27 . C32 . H321 . 109.9 no
H323 . C32 . H321 . 108.8 no
C27 . C32 . H322 . 110.3 no
H323 . C32 . H322 . 109.2 no
H321 . C32 . H322 . 109.3 no
C34 . C33 . C38 . 115.2(4) yes
C34 . C33 . B1 . 125.1(4) yes
C38 . C33 . B1 . 119.6(4) yes
C33 . C34 . C35 . 122.5(5) yes
C33 . C34 . H341 . 118.7 no
C35 . C34 . H341 . 118.8 no
C34 . C35 . C36 . 120.4(5) yes
C34 . C35 . H351 . 119.9 no
C36 . C35 . H351 . 119.7 no
C35 . C36 . C37 . 119.5(5) yes
C35 . C36 . H361 . 120.6 no
C37 . C36 . H361 . 119.8 no
C36 . C37 . C38 . 119.2(5) yes
C36 . C37 . H371 . 121.1 no
C38 . C37 . H371 . 119.7 no
C33 . C38 . C37 . 123.0(5) yes
C33 . C38 . H381 . 117.9 no
C37 . C38 . H381 . 119.1 no
C40 . C39 . C44 . 114.3(5) yes
C40 . C39 . B1 . 120.6(4) yes
C44 . C39 . B1 . 125.0(5) yes
C39 . C40 . C41 . 123.4(5) yes
C39 . C40 . H401 . 118.1 no
C41 . C40 . H401 . 118.5 no
C40 . C41 . C42 . 120.1(6) yes
C40 . C41 . H411 . 119.3 no
C42 . C41 . H411 . 120.7 no
C41 . C42 . C43 . 118.5(6) yes
C41 . C42 . H421 . 121.4 no
C43 . C42 . H421 . 120.1 no
C42 . C43 . C44 . 120.8(5) yes
C42 . C43 . H431 . 119.6 no
C44 . C43 . H431 . 119.5 no
C39 . C44 . C43 . 122.8(5) yes
C39 . C44 . H441 . 118.9 no
C43 . C44 . H441 . 118.3 no
C46 . C45 . C50 . 114.6(5) yes
C46 . C45 . B1 . 121.9(5) yes
C50 . C45 . B1 . 123.2(5) yes
C45 . C46 . C47 . 123.8(7) yes
C45 . C46 . H461 . 118.4 no
C47 . C46 . H461 . 117.9 no
C46 . C47 . C48 . 119.7(7) yes
C46 . C47 . H471 . 120.2 no
C48 . C47 . H471 . 120.1 no
C47 . C48 . C49 . 118.8(6) yes
C47 . C48 . H481 . 120.1 no
C49 . C48 . H481 . 121.0 no
C48 . C49 . C50 . 120.6(6) yes
C48 . C49 . H491 . 119.6 no
C50 . C49 . H491 . 119.8 no
C45 . C50 . C49 . 122.4(6) yes
C45 . C50 . H501 . 118.9 no
C49 . C50 . H501 . 118.7 no
C52 . C51 . C56 . 114.1(5) yes
C52 . C51 . B1 . 121.2(4) yes
C56 . C51 . B1 . 124.7(4) yes
C51 . C52 . C53 . 123.1(5) yes
C51 . C52 . H521 . 119.5 no
C53 . C52 . H521 . 117.5 no
C52 . C53 . C55 . 120.8(6) yes
C52 . C53 . H531 . 118.9 no
C55 . C53 . H531 . 120.3 no
C55 . C54 . C56 . 121.1(6) yes
C55 . C54 . H541 . 119.4 no
C56 . C54 . H541 . 119.5 no
C53 . C55 . C54 . 117.6(6) yes
C53 . C55 . H551 . 120.6 no
C54 . C55 . H551 . 121.8 no
C51 . C56 . C54 . 123.2(5) yes
C51 . C56 . H561 . 118.9 no
C54 . C56 . H561 . 117.9 no
C1 . N1 . C11 . 120.2(5) yes
C1 . N1 . C10 . 129.9(5) yes
C11 . N1 . C10 . 110.0(5) yes
C13 . N2 . C12 . 123.4(5) yes
C13 . N2 . C10 . 124.0(5) yes
C12 . N2 . C10 . 112.5(5) yes
C14 . N3 . N4 . 111.0(4) yes
C14 . N3 . Ir1 . 124.8(3) yes
N4 . N3 . Ir1 . 124.2(3) yes
N3 . N4 . N5 . 105.5(4) yes
C16 . N5 . C15 . 128.4(5) yes
C16 . N5 . N4 . 120.5(4) yes
C15 . N5 . N4 . 111.1(4) yes
C39 . B1 . C45 . 110.2(4) yes
C39 . B1 . C33 . 107.2(4) yes
C45 . B1 . C33 . 108.3(4) yes
C39 . B1 . C51 . 110.9(4) yes
C45 . B1 . C51 . 111.1(4) yes
C33 . B1 . C51 . 109.1(4) yes
C26 . Ir1 . C24 . 63.6(2) yes
C26 . Ir1 . C25 . 38.5(2) yes
C24 . Ir1 . C25 . 38.2(2) yes
C26 . Ir1 . C27 . 37.9(2) yes
C24 . Ir1 . C27 . 63.2(2) yes
C25 . Ir1 . C27 . 64.0(2) yes
C26 . Ir1 . C23 . 63.1(2) yes
C24 . Ir1 . C23 . 36.3(2) yes
C25 . Ir1 . C23 . 62.7(2) yes
C27 . Ir1 . C23 . 38.4(2) yes
C26 . Ir1 . N3 . 135.4(2) yes
C24 . Ir1 . N3 . 96.18(18) yes
C25 . Ir1 . N3 . 100.8(2) yes
C27 . Ir1 . N3 . 159.37(19) yes
C23 . Ir1 . N3 . 123.4(2) yes
C26 . Ir1 . C10 . 98.5(2) yes
C24 . Ir1 . C10 . 155.1(2) yes
C25 . Ir1 . C10 . 117.1(2) yes
C27 . Ir1 . C10 . 114.1(2) yes
C23 . Ir1 . C10 . 151.8(2) yes
C26 . Ir1 . Cl1 . 138.43(19) yes
C24 . Ir1 . Cl1 . 112.07(16) yes
C25 . Ir1 . Cl1 . 149.76(17) yes
C27 . Ir1 . Cl1 . 101.33(17) yes
C23 . Ir1 . Cl1 . 89.14(14) yes
N3 . Ir1 . C10 . 84.78(19) yes
N3 . Ir1 . Cl1 . 85.26(11) yes
C10 . Ir1 . Cl1 . 92.79(13) yes
C26 . C31 . H312 . 109.9 no
C26 . C31 . H311 . 108.5 no
H312 . C31 . H311 . 109.9 no
C26 . C31 . H313 . 109.4 no
H312 . C31 . H313 . 109.9 no
H311 . C31 . H313 . 109.2 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C44 . H441 . C52 . 130.64(17) 0.930 2.528 3.212(9) yes
C56 . H561 . C38 . 123.82(17) 0.947 2.556 3.182(9) yes


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, hexanes'
####################################################################### 
# 
# 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_global
_database_code_depnum_ccdc_archive 'CCDC 1529855'
_audit_update_record             
;
2017-01-27 deposited with the CCDC.
2017-05-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_global              
;
PROBLEM: Atom F377            has ADP max/min Ratio .....        5.9 prolat
RESPONSE: Extensive disorder in four tetrakis-3,5-bistrifluoromethylphenyl-borate anions per unit cell. Disorder in CF3 groups modelled. Restraints placed on aryl planes.
;
_vrf_PLAT214_global              
;
PROBLEM: Atom C120    (Anion/Solvent) ADP max/min Ratio          8.0 prolat
RESPONSE: Extensive disorder in four tetrakis-3,5-bistrifluoromethylphenyl-borate anions per unit cell. Disorder in CF3 groups modelled. Restraints placed on aryl planes. Fourier analysis revealed no intercalated solvent.
;
_vrf_PLAT412_global              
;
PROBLEM: Short Intra XH3 .. XHn     H293   ..  H402    ..       1.66 Ang.
RESPONSE: Connectivity is clear and suggests close packing.
;
_vrf_PLAT213_global_2            
;
PROBLEM: Atom F247            has ADP max/min Ratio .....        4.3 prolat
RESPONSE: Extensive disorder in four tetrakis-3,5-bistrifluoromethylphenyl-borate anions per unit cell. Disorder in CF3 groups modelled. Restraints placed on aryl planes.
;
_vrf_PLAT214_global_2            
;
PROBLEM: Atom O21     (Anion/Solvent) ADP max/min Ratio          5.8 prolat
RESPONSE: Extensive disorder in four tetrakis-3,5-bistrifluoromethylphenyl-borate anions per unit cell. Disorder in CF3 groups modelled. Restraints placed on aryl planes.
;
_vrf_PLAT221_global              
;
PROBLEM: Solv./Anion Resd 7   C   Ueq(max)/Ueq(min) Range        8.9 Ratio
RESPONSE: Extensive disorder in four tetrakis-3,5-bistrifluoromethylphenyl-borate anions per unit cell. Disorder in CF3 groups modelled. Restraints placed on aryl planes.
;
_vrf_PLAT334_global              
;
PROBLEM: Small Average Benzene  C-C Dist. C6     -C14           1.34 Ang.
RESPONSE: Extensive disorder in four tetrakis-3,5-bistrifluoromethylphenyl-borate anions per unit cell. Disorder in CF3 groups modelled. Restraints placed on aryl planes.
;
_vrf_PLAT342_global              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02627 Ang.
RESPONSE: Extensive disorder in four tetrakis-3,5-bistrifluoromethylphenyl-borate anions per unit cell. Disorder in CF3 groups modelled. Restraints placed on aryl planes.
;
# Added during the CSD deposition process: Friday 27 January 2017 05:08 AM
# end Validation Reply Form

_audit_creation_date             2017-01-27
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'SCB_007_CMW_NO2_211015_0m_b.res in Pn'
_chemical_name_systematic        .
_chemical_melting_point          'not measured'


_cell_length_a                   14.233(8)
_cell_length_b                   22.990(12)
_cell_length_c                   38.59(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.085(9)
_cell_angle_gamma                90
_cell_volume                     12431(7)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 n 1 '
_symmetry_space_group_name_Hall  'P -2yac'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ir -1.4442 7.9887 27.3049 1.5928 16.7296 8.8655 15.6115 0.4179 5.8338 45.0011
11.4722 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

# Given Formula = C70.75 H31 B1 Cl1 F18 Ir1 N5 O2 
# Dc =      1.67 Fooo =   6382.00 Mu =     22.98 M =   6254.02
# Found Formula = C63 H46.75 B1 Cl1 F24 Ir1 N6 O2 
# Dc =      1.72 FOOO =   6382.00 Mu =     23.14 M =   6457.15

_chemical_formula_sum            'C63 H46.75 B1 Cl1 F24 Ir1 N6 O2'
_chemical_formula_moiety         'C63 H46.75 B1 Cl1 F24 Ir1 N6 O2'
_chemical_compound_source        SYN
_chemical_formula_weight         1614.29


_cell_measurement_reflns_used    9962
_cell_measurement_theta_min      4.603
_cell_measurement_theta_max      49.575
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_max          0.20

_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             6382
_exptl_absorpt_coefficient_mu    2.314

# Sheldrick geometric approximatio 0.63 0.63 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.63
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      150
_diffrn_reflns_number            49502
_reflns_number_total             49502
_diffrn_reflns_av_R_equivalents  0.065
# Number of reflections without Friedels Law is 49502 
# Number of reflections with Friedels Law is 28539 
# Theoretical number of reflections is about 29007 


_diffrn_reflns_theta_min         2.143
_diffrn_reflns_theta_max         27.655
_diffrn_measured_fraction_theta_max 0.983

_diffrn_reflns_theta_full        26.826
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       44
_reflns_limit_h_min              -18
_reflns_limit_h_max              16
_reflns_limit_k_min              0
_reflns_limit_k_max              29
_reflns_limit_l_min              -50
_reflns_limit_l_max              44

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -2.19
_refine_diff_density_max         3.78


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         49362
_refine_ls_number_restraints     409
_refine_ls_number_parameters     3691
_oxford_refine_ls_R_factor_ref   0.1041
_refine_ls_wR_factor_ref         0.2010
_refine_ls_goodness_of_fit_ref   0.9155
_refine_ls_shift/su_max          0.0358893
_refine_ls_shift/su_mean         0.0005262


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        49362
_refine_ls_R_factor_all          0.1041
_refine_ls_wR_factor_all         0.2010

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                32161
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_gt          0.1597

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration unk


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 71.4 114. 67.5 27.2 6.04 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
O1 O 0.195(2) 1.2357(11) 0.4853(7) 0.1657 1.0000 Uani . . . . . .
O2 O 0.274(2) 1.2413(8) 0.4425(5) 0.1727 1.0000 Uani . . . . . .
O21 O 0.877(4) 1.4992(11) 0.4048(11) 0.2694 1.0000 Uani . . . . . .
O22 O 0.961(3) 1.4900(14) 0.3715(9) 0.1889 1.0000 Uani . . . . . .
O31 O 0.277(3) 1.7400(10) 0.4440(5) 0.2148 1.0000 Uani . . . . . .
O32 O 0.2096(19) 1.7407(10) 0.4900(7) 0.1436 1.0000 Uani . . . . . .
O41 O 0.9534(11) 2.0059(7) 0.3719(5) 0.0877 1.0000 Uani . . . . . .
O42 O 0.9063(17) 1.9956(8) 0.4193(7) 0.1270 1.0000 Uani . . . . . .
Cl1 Cl 0.6645(3) 0.92980(16) 0.46816(10) 0.0389 1.0000 Uani . . . . . .
Cl2 Cl 0.5057(3) 1.18581(16) 0.39024(11) 0.0374 1.0000 Uani . . . . . .
Cl3 Cl 0.6646(3) 1.43666(18) 0.46799(12) 0.0496 1.0000 Uani . . . . . .
Cl4 Cl 0.4945(3) 1.68731(16) 0.39078(11) 0.0421 1.0000 Uani . . . . . .
N1 N 0.7813(9) 0.8696(5) 0.5507(3) 0.0292 1.0000 Uani . . . . . .
N2 N 0.6719(8) 0.8958(5) 0.5778(3) 0.0341 1.0000 Uani . . . . . .
N3 N 0.5394(9) 0.9494(5) 0.5237(3) 0.0335 1.0000 Uani . . . . . .
N4 N 0.4934(8) 0.9906(5) 0.5031(3) 0.0335 1.0000 Uani . . . . . .
N5 N 0.4671(8) 1.0285(5) 0.5264(4) 0.0385 1.0000 Uani . . . . . .
N6 N 0.2530(18) 1.2192(9) 0.4693(7) 0.0999 1.0000 Uani . . . . . .
N21 N 0.3821(11) 1.1269(6) 0.3083(4) 0.0484 1.0000 Uani . . . . . .
N22 N 0.4924(8) 1.1510(6) 0.2803(3) 0.0354 1.0000 Uani . . . . . .
N23 N 0.6326(8) 1.2002(5) 0.3338(3) 0.0304 1.0000 Uani . . . . . .
N24 N 0.6732(9) 1.2436(5) 0.3518(3) 0.0374 1.0000 Uani . . . . . .
N25 N 0.7012(8) 1.2793(5) 0.3299(3) 0.0355 1.0000 Uani . . . . . .
N26 N 0.893(2) 1.4743(9) 0.3835(8) 0.1183 1.0000 Uani . . . . . .
N31 N 0.8042(10) 1.3869(7) 0.5558(4) 0.0434 1.0000 Uani . . . . . .
N32 N 0.6866(10) 1.4069(7) 0.5803(4) 0.0569 1.0000 Uani . . . . . .
N33 N 0.5440(8) 1.4490(5) 0.5256(3) 0.0316 1.0000 Uani . . . . . .
N34 N 0.4977(9) 1.4887(6) 0.5048(3) 0.0366 1.0000 Uani . . . . . .
N35 N 0.4695(10) 1.5274(5) 0.5268(4) 0.0401 1.0000 Uani . . . . . .
N36 N 0.260(2) 1.7221(8) 0.4716(7) 0.1042 1.0000 Uani . . . . . .
N41 N 0.3736(11) 1.6394(7) 0.3046(4) 0.0537 1.0000 Uani . . . . . .
N42 N 0.4872(8) 1.6677(5) 0.2791(3) 0.0329 1.0000 Uani . . . . . .
N43 N 0.6256(8) 1.7097(5) 0.3362(3) 0.0323 1.0000 Uani . . . . . .
N44 N 0.6681(9) 1.7492(5) 0.3564(3) 0.0376 1.0000 Uani . . . . . .
N45 N 0.6964(8) 1.7886(5) 0.3356(3) 0.0321 1.0000 Uani . . . . . .
N46 N 0.9063(16) 1.9802(7) 0.3902(5) 0.0773 1.0000 Uani . . . . . .
Ir1 Ir 0.58183(10) 0.87190(2) 0.50400(4) 0.0307 1.0000 Uani . . . . . .
Ir2 Ir 0.58408(10) 1.12486(2) 0.35427(4) 0.0303 1.0000 Uani . . . . . .
Ir3 Ir 0.60541(10) 1.37560(2) 0.50855(4) 0.0357 1.0000 Uani . . . . . .
Ir4 Ir 0.57218(10) 1.63284(2) 0.35263(4) 0.0325 1.0000 Uani . . . . . .
B1 B 0.5914(11) 1.3898(9) 0.1099(4) 0.0372 1.0000 Uani . . . . . .
B2 B 0.0952(11) 1.3604(7) 0.2552(5) 0.0319 1.0000 Uani . . . . . .
B3 B 1.5808(12) 1.1289(7) 0.7501(5) 0.0348 1.0000 Uani . . . . . .
B4 B 1.0868(11) 1.1074(8) 0.6069(4) 0.0300 1.0000 Uani . . . . . .
C6 C 0.4169(10) 1.0781(6) 0.5126(4) 0.0336 1.0000 Uani . . . . . .
C7 C 0.3527(12) 1.1017(7) 0.5306(5) 0.0482 1.0000 Uani . . . . . .
C8 C 0.3040(13) 1.1482(9) 0.5181(5) 0.0581 1.0000 Uani . . . . . .
C9 C 0.3171(14) 1.1713(7) 0.4864(5) 0.0590 1.0000 Uani . . . . . .
C13 C 0.379(2) 1.1490(9) 0.4683(6) 0.0756 1.0000 Uani . . . . . .
C14 C 0.4309(14) 1.1011(9) 0.4822(5) 0.0574 1.0000 Uani . . . . . .
C15 C 0.4931(10) 1.0087(7) 0.5598(4) 0.0380 1.0000 Uani . . . . . .
C16 C 0.5376(9) 0.9588(6) 0.5588(3) 0.0287 1.0000 Uani . . . . . .
C17 C 0.5840(11) 0.9158(7) 0.5847(4) 0.0427 1.0000 Uani . . . . . .
C19 C 0.6858(11) 0.8782(6) 0.5454(4) 0.0362 1.0000 Uani . . . . . .
C21 C 0.8198(14) 0.8783(8) 0.5839(6) 0.0580 1.0000 Uani . . . . . .
C22 C 0.7524(12) 0.8967(8) 0.6010(4) 0.0463 1.0000 Uani . . . . . .
C23 C 0.8401(10) 0.8541(8) 0.5261(4) 0.0365 1.0000 Uani . . . . . .
C24 C 0.8760(9) 0.8985(8) 0.5089(5) 0.0475 1.0000 Uani . . . . . .
C25 C 0.9245(14) 0.8810(10) 0.4831(6) 0.0690 1.0000 Uani . . . . . .
C26 C 0.9459(15) 0.8265(13) 0.4751(5) 0.0804 1.0000 Uani . . . . . .
C27 C 0.9128(15) 0.7842(10) 0.4952(6) 0.0723 1.0000 Uani . . . . . .
C28 C 0.8621(12) 0.7972(8) 0.5207(5) 0.0509 1.0000 Uani . . . . . .
C29 C 0.8390(16) 0.7495(9) 0.5452(6) 0.0774 1.0000 Uani . . . . . .
C30 C 1.0020(18) 0.8134(14) 0.4463(6) 0.1034 1.0000 Uani . . . . . .
C31 C 0.8661(14) 0.9585(8) 0.5174(6) 0.0713 1.0000 Uani . . . . . .
C32 C 0.5760(12) 0.7894(7) 0.4767(4) 0.0453 1.0000 Uani . . . . . .
C33 C 0.5452(15) 0.7819(8) 0.5099(6) 0.0657 1.0000 Uani . . . . . .
C34 C 0.4665(13) 0.8167(8) 0.5126(4) 0.0513 1.0000 Uani . . . . . .
C35 C 0.4375(10) 0.8425(7) 0.4794(4) 0.0451 1.0000 Uani . . . . . .
C36 C 0.5012(11) 0.8285(6) 0.4566(4) 0.0419 1.0000 Uani . . . . . .
C37 C 0.5060(15) 0.8443(8) 0.4196(5) 0.0577 1.0000 Uani . . . . . .
C38 C 0.3538(14) 0.8840(11) 0.4702(6) 0.0727 1.0000 Uani . . . . . .
C39 C 0.4123(19) 0.8164(13) 0.5407(8) 0.1108 1.0000 Uani . . . . . .
C40 C 0.586(3) 0.7404(11) 0.5369(8) 0.1291 1.0000 Uani . . . . . .
C41 C 0.6540(15) 0.7581(9) 0.4623(6) 0.0772 1.0000 Uani . . . . . .
C47 C 0.7513(11) 1.8381(6) 0.3494(5) 0.0487 1.0000 Uani . . . . . .
C48 C 0.7397(14) 1.8594(9) 0.3821(5) 0.0551 1.0000 Uani . . . . . .
C49 C 0.7924(13) 1.9062(9) 0.3963(5) 0.0572 1.0000 Uani . . . . . .
C50 C 0.8576(14) 1.9310(7) 0.3764(6) 0.0601 1.0000 Uani . . . . . .
C54 C 0.8685(12) 1.9095(8) 0.3461(6) 0.0605 1.0000 Uani . . . . . .
C55 C 0.8143(11) 1.8626(7) 0.3305(4) 0.0357 1.0000 Uani . . . . . .
C56 C 0.6721(9) 1.7742(6) 0.3008(4) 0.0339 1.0000 Uani . . . . . .
C57 C 0.6232(10) 1.7252(6) 0.3020(4) 0.0293 1.0000 Uani . . . . . .
C58 C 0.5820(10) 1.6846(7) 0.2743(4) 0.0406 1.0000 Uani . . . . . .
C60 C 0.4665(9) 1.6464(6) 0.3108(4) 0.0362 1.0000 Uani . . . . . .
C62 C 0.3335(10) 1.6522(8) 0.2699(4) 0.0499 1.0000 Uani . . . . . .
C63 C 0.4061(13) 1.6690(9) 0.2537(4) 0.0604 1.0000 Uani . . . . . .
C64 C 0.3100(11) 1.6283(8) 0.3312(6) 0.0573 1.0000 Uani . . . . . .
C65 C 0.2790(12) 1.5728(8) 0.3317(5) 0.0570 1.0000 Uani . . . . . .
C66 C 0.2224(14) 1.5627(11) 0.3575(6) 0.0746 1.0000 Uani . . . . . .
C67 C 0.1990(15) 1.6073(12) 0.3767(6) 0.0753 1.0000 Uani . . . . . .
C68 C 0.2262(11) 1.6622(8) 0.3742(6) 0.0571 1.0000 Uani . . . . . .
C69 C 0.2850(13) 1.6735(8) 0.3476(5) 0.0572 1.0000 Uani . . . . . .
C70 C 0.3033(13) 1.7350(9) 0.3400(7) 0.0729 1.0000 Uani . . . . . .
C71 C 0.132(2) 1.5960(13) 0.4020(8) 0.1007 1.0000 Uani . . . . . .
C72 C 0.2974(18) 1.5231(10) 0.3090(7) 0.0891 1.0000 Uani . . . . . .
C73 C 0.6448(10) 1.5800(6) 0.3972(5) 0.0447 1.0000 Uani . . . . . .
C74 C 0.7076(12) 1.5969(8) 0.3771(5) 0.0528 1.0000 Uani . . . . . .
C75 C 0.6871(13) 1.5754(8) 0.3451(6) 0.0637 1.0000 Uani . . . . . .
C76 C 0.6016(13) 1.5432(8) 0.3426(5) 0.0553 1.0000 Uani . . . . . .
C77 C 0.5727(11) 1.5488(6) 0.3749(5) 0.0529 1.0000 Uani . . . . . .
C78 C 0.4985(17) 1.5169(9) 0.3909(8) 0.0884 1.0000 Uani . . . . . .
C79 C 0.5584(18) 1.5050(10) 0.3136(6) 0.0878 1.0000 Uani . . . . . .
C80 C 0.7494(17) 1.5783(13) 0.3166(7) 0.1011 1.0000 Uani . . . . . .
C81 C 0.7989(14) 1.6331(10) 0.3914(8) 0.0900 1.0000 Uani . . . . . .
C82 C 0.651(2) 1.5925(11) 0.4371(8) 0.1056 1.0000 Uani . . . . . .
C88 C 0.4154(10) 1.5759(6) 0.5126(4) 0.0353 1.0000 Uani . . . . . .
C89 C 0.3515(14) 1.6007(8) 0.5301(5) 0.0568 1.0000 Uani . . . . . .
C90 C 0.3043(12) 1.6492(8) 0.5179(4) 0.0454 1.0000 Uani . . . . . .
C91 C 0.3159(16) 1.6687(8) 0.4862(6) 0.0709 1.0000 Uani . . . . . .
C95 C 0.376(2) 1.6452(11) 0.4684(6) 0.0907 1.0000 Uani . . . . . .
C96 C 0.4252(15) 1.5954(9) 0.4811(5) 0.0610 1.0000 Uani . . . . . .
C97 C 0.4990(12) 1.5121(7) 0.5606(4) 0.0425 1.0000 Uani . . . . . .
C98 C 0.5442(10) 1.4630(7) 0.5596(3) 0.0358 1.0000 Uani . . . . . .
C99 C 0.5977(13) 1.4230(8) 0.5874(4) 0.0554 1.0000 Uani . . . . . .
C101 C 0.7075(10) 1.3914(7) 0.5502(4) 0.0367 1.0000 Uani . . . . . .
C103 C 0.8379(18) 1.4030(13) 0.5893(6) 0.1009 1.0000 Uani . . . . . .
C104 C 0.7695(14) 1.4180(10) 0.6044(5) 0.0683 1.0000 Uani . . . . . .
C105 C 0.8582(14) 1.3778(8) 0.5301(6) 0.0559 1.0000 Uani . . . . . .
C106 C 0.8802(14) 1.4275(10) 0.5081(6) 0.0681 1.0000 Uani . . . . . .
C107 C 0.925(3) 1.4132(15) 0.4839(8) 0.1277 1.0000 Uani . . . . . .
C108 C 0.9698(17) 1.3648(15) 0.4786(7) 0.0858 1.0000 Uani . . . . . .
C109 C 0.9629(18) 1.3214(17) 0.5014(8) 0.1219 1.0000 Uani . . . . . .
C110 C 0.9063(18) 1.3253(15) 0.5275(8) 0.1128 1.0000 Uani . . . . . .
C111 C 0.906(3) 1.278(2) 0.5562(9) 0.2299 1.0000 Uani . . . . . .
C112 C 1.0191(19) 1.345(2) 0.4486(7) 0.1423 1.0000 Uani . . . . . .
C113 C 0.849(2) 1.4815(13) 0.5173(9) 0.1148 1.0000 Uani . . . . . .
C114 C 0.512(2) 1.3091(8) 0.5195(6) 0.0931 1.0000 Uani . U . . . .
C115 C 0.604(2) 1.2838(7) 0.5129(7) 0.0910 1.0000 Uani . U . . . .
C116 C 0.6094(12) 1.2969(6) 0.4774(7) 0.0705 1.0000 Uani . . . . . .
C117 C 0.5260(13) 1.3273(5) 0.4638(6) 0.0622 1.0000 Uani . . . . . .
C118 C 0.509(2) 1.3452(12) 0.4265(6) 0.0874 1.0000 Uani . . . . . .
C119 C 0.6933(15) 1.2790(12) 0.4610(8) 0.1151 1.0000 Uani . . . . . .
C120 C 0.667(4) 1.2459(11) 0.5385(14) 0.3120 1.0000 Uani . . . . . .
C121 C 0.481(2) 1.2938(12) 0.5535(6) 0.1043 1.0000 Uani . U . . . .
C127 C 0.7453(11) 1.3318(6) 0.3410(5) 0.0475 1.0000 Uani . . . . . .
C128 C 0.7207(17) 1.3574(9) 0.3699(7) 0.0817 1.0000 Uani . . . . . .
C129 C 0.775(2) 1.4040(11) 0.3850(9) 0.1092 1.0000 Uani . . . . . .
C130 C 0.845(3) 1.4242(10) 0.3682(9) 0.1184 1.0000 Uani . . . . . .
C134 C 0.8666(17) 1.4015(11) 0.3402(8) 0.0867 1.0000 Uani . . . . . .
C135 C 0.8164(12) 1.3527(8) 0.3256(5) 0.0497 1.0000 Uani . . . . . .
C136 C 0.6758(10) 1.2610(6) 0.2961(4) 0.0367 1.0000 Uani . . . . . .
C137 C 0.6307(11) 1.2075(6) 0.3003(5) 0.0407 1.0000 Uani . . . . . .
C138 C 0.5885(9) 1.1655(6) 0.2730(4) 0.0354 1.0000 Uani . . . . . .
C140 C 0.4752(10) 1.1335(6) 0.3128(4) 0.0321 1.0000 Uani . . . . . .
C142 C 0.3402(12) 1.1364(9) 0.2729(4) 0.0482 1.0000 Uani . . . . . .
C143 C 0.4111(12) 1.1519(8) 0.2558(5) 0.0472 1.0000 Uani . . . . . .
C144 C 0.3257(11) 1.1135(8) 0.3347(5) 0.0469 1.0000 Uani . . . . . .
C145 C 0.3005(13) 1.0582(8) 0.3386(5) 0.0573 1.0000 Uani . . . . . .
C146 C 0.2461(14) 1.0470(9) 0.3643(5) 0.0628 1.0000 Uani . . . . . .
C147 C 0.2177(14) 1.0895(9) 0.3831(5) 0.0574 1.0000 Uani . . . . . .
C148 C 0.2381(10) 1.1470(8) 0.3761(4) 0.0404 1.0000 Uani . . . . . .
C149 C 0.2927(10) 1.1583(7) 0.3501(4) 0.0407 1.0000 Uani . . . . . .
C150 C 0.3071(13) 1.2230(8) 0.3428(6) 0.0570 1.0000 Uani . . . . . .
C151 C 0.158(2) 1.0783(15) 0.4105(8) 0.1221 1.0000 Uani . . . . . .
C152 C 0.3274(13) 1.0071(7) 0.3176(6) 0.0643 1.0000 Uani . . . . . .
C153 C 0.6232(13) 1.0326(6) 0.3488(5) 0.0464 1.0000 Uani . . . . . .
C154 C 0.5906(12) 1.0434(6) 0.3817(5) 0.0501 1.0000 Uani . . . . . .
C155 C 0.6588(10) 1.0824(7) 0.4023(4) 0.0396 1.0000 Uani . . . . . .
C156 C 0.7257(9) 1.0989(7) 0.3819(4) 0.0401 1.0000 Uani . . . . . .
C157 C 0.7015(9) 1.0701(6) 0.3492(5) 0.0472 1.0000 Uani . . . . . .
C158 C 0.7612(12) 1.0725(9) 0.3208(5) 0.0578 1.0000 Uani . . . . . .
C159 C 0.8048(14) 1.1383(9) 0.3924(5) 0.0553 1.0000 Uani . . . . . .
C160 C 0.6638(15) 1.0974(10) 0.4395(5) 0.0687 1.0000 Uani . . . . . .
C161 C 0.5179(12) 1.0159(8) 0.3965(6) 0.0644 1.0000 Uani . . . . . .
C162 C 0.5811(12) 0.9916(8) 0.3214(6) 0.0683 1.0000 Uani . . . . . .
F163 F 0.3938(16) 1.2150(6) 0.1694(6) 0.1381 1.0000 Uani . . . . . .
C164 C 0.4038(14) 1.2667(10) 0.1817(5) 0.0601 1.0000 Uani . . . . . .
F165 F 0.3315(10) 1.2739(6) 0.1979(5) 0.0998 1.0000 Uani . . . . . .
F166 F 0.4832(10) 1.2673(11) 0.2043(6) 0.1775 1.0000 Uani . . . . . .
C167 C 0.3986(12) 1.3116(7) 0.1519(5) 0.0529 1.0000 Uani . . . . . .
C168 C 0.4794(11) 1.3294(7) 0.1428(4) 0.0425 1.0000 Uani . . . . . .
C169 C 0.4828(12) 1.3694(7) 0.1158(4) 0.0377 1.0000 Uani . . . . . .
C170 C 0.3989(11) 1.3926(7) 0.0999(5) 0.0451 1.0000 Uani . . . . . .
C171 C 0.3158(12) 1.3753(7) 0.1094(7) 0.0681 1.0000 Uani . . . . . .
C172 C 0.3117(12) 1.3334(8) 0.1346(5) 0.0555 1.0000 Uani . . . . . .
C173 C 0.2269(11) 1.4008(8) 0.0915(8) 0.0749 1.0000 Uani D . . . . .
F174 F 0.1510(13) 1.3771(15) 0.1001(10) 0.1386 0.6000 Uani D U . 4 2 .
F175 F 0.169(2) 1.3761(17) 0.0701(18) 0.1335 0.4000 Uani D U . 4 1 .
F176 F 0.2219(17) 1.4003(18) 0.0558(12) 0.1428 0.6000 Uani D U . 4 2 .
F177 F 0.215(3) 1.456(2) 0.083(2) 0.1343 0.4000 Uani D U . 4 1 .
F178 F 0.2393(17) 1.4540(18) 0.0862(12) 0.1413 0.6000 Uani D U . 4 2 .
F179 F 0.196(2) 1.4402(17) 0.1155(15) 0.1332 0.4000 Uani D U . 4 1 .
C181 C 0.6579(10) 1.3359(7) 0.1097(4) 0.0408 1.0000 Uani . . . . . .
C182 C 0.6303(12) 1.2809(8) 0.0978(5) 0.0520 1.0000 Uani . . . . . .
C183 C 0.6849(11) 1.2342(8) 0.0967(5) 0.0480 1.0000 Uani . . . . . .
C184 C 0.7787(14) 1.2408(8) 0.1027(4) 0.0603 1.0000 Uani . . . . . .
C185 C 0.8179(12) 1.2956(7) 0.1112(4) 0.0524 1.0000 Uani . . . . . .
C186 C 0.7575(10) 1.3415(7) 0.1157(4) 0.0412 1.0000 Uani . . . . . .
C187 C 0.9219(11) 1.3076(8) 0.1180(3) 0.0477 1.0000 Uani . . . . . .
F188 F 0.9554(8) 1.3278(6) 0.1498(3) 0.0721 1.0000 Uani . . . . . .
F189 F 0.9691(8) 1.2574(6) 0.1177(3) 0.0921 1.0000 Uani . . . . . .
F190 F 0.9486(8) 1.3386(8) 0.0940(3) 0.1042 1.0000 Uani . . . . . .
C191 C 0.654(2) 1.1792(8) 0.0832(7) 0.0863 1.0000 Uani . . . . . .
F192 F 0.7073(15) 1.1355(6) 0.0899(5) 0.1272 1.0000 Uani . . . . . .
F193 F 0.6095(19) 1.1779(7) 0.0516(6) 0.1738 1.0000 Uani . . . . . .
F194 F 0.5722(18) 1.1636(8) 0.0978(10) 0.2370 1.0000 Uani . . . . . .
C195 C 0.6238(10) 1.4362(7) 0.1413(5) 0.0422 1.0000 Uani . . . . . .
C196 C 0.6674(10) 1.4136(7) 0.1750(4) 0.0400 1.0000 Uani . . . . . .
C197 C 0.6821(11) 1.4497(7) 0.2050(4) 0.0416 1.0000 Uani . . . . . .
C198 C 0.6544(11) 1.5069(7) 0.2027(4) 0.0426 1.0000 Uani . . . . . .
C199 C 0.6112(12) 1.5277(8) 0.1713(4) 0.0477 1.0000 Uani . . . . . .
C200 C 0.5934(9) 1.4904(6) 0.1424(4) 0.0335 1.0000 Uani . . . . . .
C201 C 0.5794(17) 1.5878(9) 0.1691(5) 0.0687 1.0000 Uani D . . . . .
C205 C 0.7230(11) 1.4240(10) 0.2373(7) 0.0761 1.0000 Uani . . . . . .
F206 F 0.7591(18) 1.4625(9) 0.2618(4) 0.1664 1.0000 Uani . . . . . .
F207 F 0.8012(12) 1.3969(10) 0.2390(4) 0.1602 1.0000 Uani . . . . . .
F208 F 0.6734(13) 1.3930(14) 0.2512(5) 0.2280 1.0000 Uani . . . . . .
C209 C 0.5873(10) 1.4203(6) 0.0722(4) 0.0374 1.0000 Uani . . . . . .
C210 C 0.5390(11) 1.3926(8) 0.0414(4) 0.0417 1.0000 Uani . . . . . .
C211 C 0.5413(16) 1.4142(9) 0.0090(5) 0.0664 1.0000 Uani . . . . . .
C212 C 0.6009(14) 1.4596(8) 0.0054(6) 0.0599 1.0000 Uani . . . . . .
C213 C 0.6518(11) 1.4861(7) 0.0328(5) 0.0471 1.0000 Uani . . . . . .
C214 C 0.6476(9) 1.4670(7) 0.0661(4) 0.0398 1.0000 Uani . . . . . .
C215 C 0.7133(14) 1.5359(8) 0.0273(5) 0.0565 1.0000 Uani . . . . . .
F216 F 0.7550(13) 1.5276(6) 0.0001(4) 0.1150 1.0000 Uani . . . . . .
F217 F 0.6753(10) 1.5842(5) 0.0239(4) 0.0904 1.0000 Uani . . . . . .
F218 F 0.7858(9) 1.5402(6) 0.0534(4) 0.1028 1.0000 Uani . . . . . .
C220 C 0.484(2) 1.3842(11) -0.0243(7) 0.0801 1.0000 Uani . . . . . .
F221 F 0.5268(13) 1.3384(7) -0.0312(5) 0.1122 1.0000 Uani . . . . . .
F222 F 0.4729(12) 1.4167(7) -0.0490(3) 0.1115 1.0000 Uani . . . . . .
F223 F 0.4039(9) 1.3664(7) -0.0176(3) 0.0911 1.0000 Uani . . . . . .
F224 F -0.2152(9) 1.1896(8) 0.1884(6) 0.1559 1.0000 Uani . . . . . .
C225 C -0.1846(11) 1.2310(8) 0.2096(5) 0.0519 1.0000 Uani . . . . . .
F226 F -0.2409(10) 1.2753(7) 0.1977(7) 0.1569 1.0000 Uani . . . . . .
F227 F -0.2051(10) 1.2204(13) 0.2381(5) 0.1877 1.0000 Uani . . . . . .
C228 C -0.0800(9) 1.2436(6) 0.2107(4) 0.0360 1.0000 Uani . . . . . .
C229 C -0.0436(11) 1.2933(6) 0.2272(4) 0.0406 1.0000 Uani . . . . . .
C230 C 0.0553(11) 1.3089(7) 0.2301(5) 0.0444 1.0000 Uani . . . . . .
C231 C 0.1071(10) 1.2688(7) 0.2159(4) 0.0385 1.0000 Uani . . . . . .
C232 C 0.0700(10) 1.2191(6) 0.1977(4) 0.0361 1.0000 Uani . . . . . .
C233 C -0.0248(11) 1.2069(7) 0.1956(5) 0.0486 1.0000 Uani . . . . . .
C234 C 0.1274(11) 1.1801(8) 0.1810(6) 0.0594 1.0000 Uani . . . . . .
F235 F 0.0851(10) 1.1367(7) 0.1659(5) 0.1063 1.0000 Uani . . . . . .
F236 F 0.1618(10) 1.2104(7) 0.1539(4) 0.1047 1.0000 Uani . . . . . .
F237 F 0.2076(7) 1.1651(5) 0.2013(3) 0.0637 1.0000 Uani . . . . . .
C239 C 0.0928(9) 1.3439(5) 0.2963(3) 0.0270 1.0000 Uani . . . . . .
C240 C 0.1510(10) 1.3743(7) 0.3235(5) 0.0453 1.0000 Uani . . . . . .
C241 C 0.1527(10) 1.3591(7) 0.3578(4) 0.0421 1.0000 Uani . . . . . .
C242 C 0.1009(12) 1.3134(7) 0.3671(5) 0.0478 1.0000 Uani . . . . . .
C243 C 0.0432(11) 1.2843(6) 0.3413(5) 0.0422 1.0000 Uani . . . . . .
C244 C 0.0429(9) 1.2979(6) 0.3062(4) 0.0377 1.0000 Uani . . . . . .
C245 C -0.0156(13) 1.2354(8) 0.3505(5) 0.0562 1.0000 Uani . . . . . .
F246 F -0.0890(9) 1.2236(6) 0.3268(4) 0.0928 1.0000 Uani . . . . . .
F247 F 0.0280(10) 1.1890(7) 0.3575(8) 0.2140 1.0000 Uani . . . . . .
F248 F -0.0580(11) 1.2488(7) 0.3762(4) 0.1179 1.0000 Uani . . . . . .
C249 C 0.2137(17) 1.3877(13) 0.3820(6) 0.0848 1.0000 Uani . . . . . .
F250 F 0.2424(14) 1.3605(8) 0.4134(4) 0.1561 1.0000 Uani . . . . . .
F251 F 0.1654(14) 1.4330(9) 0.3962(5) 0.1321 1.0000 Uani . . . . . .
F252 F 0.2877(10) 1.4154(7) 0.3759(4) 0.1126 1.0000 Uani . . . . . .
C253 C 0.2021(11) 1.3781(5) 0.2507(4) 0.0319 1.0000 Uani . . . . . .
C254 C 0.2222(11) 1.4198(7) 0.2285(4) 0.0446 1.0000 Uani . . . . . .
C255 C 0.3180(14) 1.4349(7) 0.2260(6) 0.0579 1.0000 Uani . . . . . .
C256 C 0.3902(11) 1.4058(8) 0.2476(5) 0.0526 1.0000 Uani . . . . . .
C257 C 0.3734(11) 1.3651(7) 0.2684(7) 0.0692 1.0000 Uani . . . . . .
C258 C 0.2805(11) 1.3513(6) 0.2693(5) 0.0471 1.0000 Uani . . . . . .
C259 C 0.4558(14) 1.3393(10) 0.2957(6) 0.0691 1.0000 Uani . . . . . .
F260 F 0.5330(8) 1.3569(7) 0.2884(6) 0.1408 1.0000 Uani . . . . . .
F261 F 0.4517(9) 1.2816(5) 0.2917(5) 0.1008 1.0000 Uani . . . . . .
F262 F 0.4439(12) 1.3442(10) 0.3265(5) 0.1387 1.0000 Uani . . . . . .
C263 C 0.3370(17) 1.4846(15) 0.2034(6) 0.0871 1.0000 Uani D . . . . .
C267 C 0.0318(10) 1.4210(6) 0.2448(4) 0.0372 1.0000 Uani . . . . . .
C268 C -0.0006(12) 1.4312(7) 0.2077(4) 0.0457 1.0000 Uani . . . . . .
C269 C -0.0402(11) 1.4835(7) 0.1979(4) 0.0442 1.0000 Uani . . . . . .
C270 C -0.0502(11) 1.5288(6) 0.2203(4) 0.0415 1.0000 Uani . . . . . .
C271 C -0.0195(11) 1.5177(6) 0.2556(4) 0.0386 1.0000 Uani . . . . . .
C272 C 0.0267(10) 1.4659(7) 0.2654(4) 0.0434 1.0000 Uani . . . . . .
C273 C -0.017(2) 1.5696(11) 0.2796(7) 0.0960 1.0000 Uani . . . . . .
F274 F -0.0882(13) 1.6039(7) 0.2688(5) 0.1302 1.0000 Uani . . . . . .
F275 F 0.0597(11) 1.5962(7) 0.2849(5) 0.1146 1.0000 Uani . . . . . .
F276 F -0.0276(13) 1.5503(6) 0.3108(3) 0.1050 1.0000 Uani . . . . . .
C277 C -0.0740(13) 1.4930(8) 0.1589(4) 0.0544 1.0000 Uani D . . . . .
F278 F -0.060(3) 1.4488(12) 0.1375(6) 0.0936 0.5000 Uani D U . 3 1 .
F279 F -0.002(2) 1.5019(17) 0.1428(7) 0.1017 0.5000 Uani D U . 3 2 .
F280 F -0.045(3) 1.5417(12) 0.1463(6) 0.0928 0.5000 Uani D U . 3 1 .
F281 F -0.120(3) 1.5523(16) 0.1562(7) 0.1041 0.5000 Uani D U . 3 2 .
F282 F -0.166(3) 1.5117(14) 0.1523(6) 0.0981 0.5000 Uani D U . 3 1 .
F283 F -0.144(2) 1.4650(16) 0.1459(7) 0.0996 0.5000 Uani D U . 3 2 .
F284 F 1.4916(9) 1.3234(4) 0.8352(4) 0.0833 1.0000 Uani . . . . . .
C285 C 1.4458(12) 1.2743(6) 0.8295(5) 0.0443 1.0000 Uani . . . . . .
F286 F 1.3783(9) 1.2792(6) 0.8040(5) 0.0985 1.0000 Uani . . . . . .
F287 F 1.4070(12) 1.2636(5) 0.8573(5) 0.1220 1.0000 Uani . . . . . .
C288 C 1.5149(11) 1.2240(6) 0.8260(5) 0.0451 1.0000 Uani . . . . . .
C289 C 1.5675(13) 1.2006(6) 0.8559(4) 0.0409 1.0000 Uani . . . . . .
C290 C 1.6286(10) 1.1556(5) 0.8519(3) 0.0325 1.0000 Uani . . . . . .
C291 C 1.6312(11) 1.1352(6) 0.8173(4) 0.0331 1.0000 Uani . . . . . .
C292 C 1.5807(8) 1.1592(6) 0.7885(4) 0.0292 1.0000 Uani . . . . . .
C293 C 1.5226(9) 1.2044(6) 0.7935(4) 0.0369 1.0000 Uani . . . . . .
C295 C 1.6856(11) 1.1084(6) 0.7445(4) 0.0368 1.0000 Uani . . . . . .
C296 C 1.7716(10) 1.1328(6) 0.7604(4) 0.0359 1.0000 Uani . . . . . .
C297 C 1.8597(12) 1.1145(7) 0.7513(5) 0.0436 1.0000 Uani . . . . . .
C298 C 1.8598(10) 1.0768(7) 0.7269(6) 0.0631 1.0000 Uani . . . . . .
C299 C 1.7782(12) 1.0524(7) 0.7099(5) 0.0561 1.0000 Uani . . . . . .
C300 C 1.6916(12) 1.0674(7) 0.7200(4) 0.0448 1.0000 Uani . . . . . .
C301 C 1.7835(18) 1.0073(8) 0.6842(9) 0.0986 1.0000 Uani . . . . . .
F302 F 1.7020(12) 1.0046(11) 0.6607(5) 0.1739 1.0000 Uani . . . . . .
F303 F 1.7998(14) 0.9550(6) 0.6968(6) 0.1366 1.0000 Uani . . . . . .
F304 F 1.8447(11) 1.0179(6) 0.6623(4) 0.0905 1.0000 Uani . . . . . .
C305 C 1.9439(13) 1.1429(9) 0.7699(6) 0.0684 1.0000 Uani . . . . . .
F306 F 1.9536(12) 1.1419(12) 0.8045(5) 0.1497 1.0000 Uani . . . . . .
F307 F 1.9485(13) 1.1971(6) 0.7674(9) 0.2384 1.0000 Uani . . . . . .
F308 F 2.0198(8) 1.1196(8) 0.7683(6) 0.1456 1.0000 Uani . . . . . .
C309 C 1.5134(9) 1.0733(6) 0.7504(4) 0.0351 1.0000 Uani . . . . . .
C310 C 1.5449(9) 1.0184(6) 0.7608(4) 0.0365 1.0000 Uani . . . . . .
C311 C 1.4855(11) 0.9730(7) 0.7632(5) 0.0486 1.0000 Uani . . . . . .
C312 C 1.3897(10) 0.9781(8) 0.7568(4) 0.0475 1.0000 Uani . . . . . .
C313 C 1.3527(9) 1.0325(7) 0.7475(3) 0.0372 1.0000 Uani . . . . . .
C314 C 1.4134(10) 1.0795(7) 0.7447(4) 0.0441 1.0000 Uani . . . . . .
C315 C 1.2519(13) 1.0413(9) 0.7423(6) 0.0643 1.0000 Uani . . . . . .
F316 F 1.2190(7) 1.0709(6) 0.7134(3) 0.0724 1.0000 Uani . . . . . .
F317 F 1.2252(7) 1.0745(6) 0.7666(3) 0.0781 1.0000 Uani . . . . . .
F318 F 1.1996(7) 0.9935(6) 0.7414(3) 0.0778 1.0000 Uani . . . . . .
C319 C 1.5316(13) 0.9145(8) 0.7757(7) 0.0638 1.0000 Uani . . . . . .
F320 F 1.560(2) 0.9146(8) 0.8072(6) 0.1952 1.0000 Uani . . . . . .
F321 F 1.4685(11) 0.8709(6) 0.7702(6) 0.1269 1.0000 Uani . . . . . .
F322 F 1.5938(14) 0.8992(7) 0.7598(10) 0.2218 1.0000 Uani . . . . . .
C323 C 1.5502(9) 1.1718(6) 0.7167(3) 0.0336 1.0000 Uani . . . . . .
C324 C 1.5071(10) 1.1516(7) 0.6844(4) 0.0434 1.0000 Uani . . . . . .
C325 C 1.4912(10) 1.1853(7) 0.6550(3) 0.0368 1.0000 Uani . . . . . .
C326 C 1.5211(13) 1.2413(7) 0.6553(4) 0.0468 1.0000 Uani . . . . . .
C327 C 1.5671(10) 1.2652(6) 0.6898(4) 0.0401 1.0000 Uani . . . . . .
C328 C 1.5805(13) 1.2279(7) 0.7178(5) 0.0478 1.0000 Uani . . . . . .
C329 C 1.6055(17) 1.3240(8) 0.6872(7) 0.0804 1.0000 Uani . . . . . .
F330 F 1.577(2) 1.3532(7) 0.7156(7) 0.2057 1.0000 Uani . . . . . .
F331 F 1.6930(15) 1.3301(7) 0.6994(6) 0.1344 1.0000 Uani . . . . . .
F332 F 1.5820(18) 1.3552(8) 0.6637(4) 0.1752 1.0000 Uani . . . . . .
C333 C 1.4537(13) 1.1629(9) 0.6207(4) 0.0540 1.0000 Uani . . . . . .
F334 F 1.3990(16) 1.1948(10) 0.6017(5) 0.1651 1.0000 Uani . . . . . .
F335 F 1.412(2) 1.1160(11) 0.6211(4) 0.2521 1.0000 Uani . . . . . .
F336 F 1.5104(13) 1.1558(11) 0.6000(4) 0.1586 1.0000 Uani . . . . . .
C337 C 1.683(2) 1.1282(7) 0.8814(5) 0.0747 1.0000 Uani . . . . . .
F338 F 1.6944(13) 1.1621(7) 0.9099(3) 0.1329 1.0000 Uani . . . . . .
F339 F 1.6382(11) 1.0801(6) 0.8921(3) 0.0971 1.0000 Uani . . . . . .
F340 F 1.7634(11) 1.1074(6) 0.8761(3) 0.0851 1.0000 Uani . . . . . .
F341 F 0.7930(19) 1.2167(10) 0.6815(5) 0.1705 1.0000 Uani . . . . . .
F343 F 0.9140(14) 1.2595(15) 0.6732(8) 0.2108 1.0000 Uani . . . . . .
F344 F 0.794(2) 1.2699(8) 0.6416(5) 0.1873 1.0000 Uani . . . . . .
F345 F 0.7380(14) 1.0869(11) 0.5367(8) 0.1826 1.0000 Uani . . . . . .
C346 C 0.7314(12) 1.0774(10) 0.5784(10) 0.1017 1.0000 Uani . . . . . .
F347 F 0.6516(10) 1.1035(7) 0.5657(5) 0.1085 1.0000 Uani . . . . . .
F348 F 0.7323(10) 1.0252(6) 0.5753(5) 0.1109 1.0000 Uani . . . . . .
C349 C 0.8099(11) 1.1108(8) 0.5953(6) 0.0579 1.0000 Uani . . . . . .
C350 C 0.7880(11) 1.1542(8) 0.6185(7) 0.0692 1.0000 Uani . . . . . .
C351 C 0.8605(12) 1.1818(8) 0.6365(5) 0.0540 1.0000 Uani . . . . . .
C352 C 0.9543(11) 1.1663(7) 0.6349(5) 0.0441 1.0000 Uani . . . . . .
C353 C 0.9767(11) 1.1222(7) 0.6119(5) 0.0426 1.0000 Uani . . . . . .
C354 C 0.8982(10) 1.0946(7) 0.5924(4) 0.0444 1.0000 Uani . . . . . .
C356 C 1.0858(9) 1.0901(6) 0.5671(4) 0.0313 1.0000 Uani . . . . . .
C357 C 1.1315(12) 1.0436(6) 0.5554(5) 0.0465 1.0000 Uani . . . . . .
C358 C 1.1278(12) 1.0290(7) 0.5202(5) 0.0475 1.0000 Uani . . . . . .
C359 C 1.0732(13) 1.0632(8) 0.4955(5) 0.0553 1.0000 Uani . . . . . .
C360 C 1.026(2) 1.1070(17) 0.5052(7) 0.1265 1.0000 Uani . U . . . .
C361 C 1.0328(13) 1.1218(7) 0.5395(5) 0.0430 1.0000 Uani . . . . . .
C362 C 0.983(3) 1.143(2) 0.4763(10) 0.1501 1.0000 Uani . U . . . .
F363 F 0.8903(15) 1.1056(12) 0.4664(5) 0.1667 1.0000 Uani . U . . . .
F364 F 0.9955(12) 1.1567(10) 0.4519(5) 0.1433 1.0000 Uani . U . . . .
F365 F 0.9137(15) 1.1748(11) 0.4872(5) 0.1614 1.0000 Uani . U . . . .
C366 C 1.1791(17) 0.9773(7) 0.5106(7) 0.0711 1.0000 Uani . . . . . .
F367 F 1.2628(11) 0.9708(7) 0.5311(6) 0.1448 1.0000 Uani . . . . . .
F368 F 1.1436(13) 0.9303(6) 0.5143(6) 0.1390 1.0000 Uani . . . . . .
F369 F 1.192(3) 0.9765(10) 0.4794(5) 0.2532 1.0000 Uani . . . . . .
C370 C 1.1259(9) 1.0494(6) 0.6302(4) 0.0316 1.0000 Uani . . . . . .
C371 C 1.0743(10) 1.0113(6) 0.6441(4) 0.0367 1.0000 Uani . . . . . .
C372 C 1.1098(10) 0.9606(8) 0.6635(4) 0.0454 1.0000 Uani . . . . . .
C373 C 1.2025(11) 0.9467(6) 0.6635(4) 0.0480 1.0000 Uani . . . . . .
C374 C 1.2594(12) 0.9856(6) 0.6489(4) 0.0424 1.0000 Uani . . . . . .
C375 C 1.2219(9) 1.0361(6) 0.6341(4) 0.0462 1.0000 Uani . . . . . .
C376 C 1.3611(11) 0.9694(7) 0.6510(5) 0.0491 1.0000 Uani . . . . . .
F377 F 1.3835(9) 0.9222(8) 0.6644(6) 0.1809 1.0000 Uani . . . . . .
F378 F 1.4182(8) 1.0089(7) 0.6644(5) 0.1193 1.0000 Uani . . . . . .
F379 F 1.3799(9) 0.9679(9) 0.6181(4) 0.1198 1.0000 Uani . . . . . .
C380 C 1.0463(15) 0.9184(9) 0.6753(6) 0.0727 1.0000 Uani . . . . . .
F381 F 1.0185(9) 0.9430(8) 0.7052(3) 0.1129 1.0000 Uani . . . . . .
F382 F 0.9646(8) 0.9096(5) 0.6565(4) 0.0709 1.0000 Uani . . . . . .
F383 F 1.0835(11) 0.8741(6) 0.6889(6) 0.1365 1.0000 Uani . . . . . .
C384 C 1.1495(10) 1.1641(6) 0.6188(4) 0.0385 1.0000 Uani . . . . . .
C385 C 1.1822(13) 1.1746(7) 0.6550(4) 0.0492 1.0000 Uani . . . . . .
C386 C 1.2248(10) 1.2264(7) 0.6667(4) 0.0423 1.0000 Uani . . . . . .
C387 C 1.2547(13) 1.2356(9) 0.7036(7) 0.0712 1.0000 Uani D . . . . .
F388 F 1.329(3) 1.2125(18) 0.7190(8) 0.1228 0.5000 Uani D U . 2 2 .
F389 F 1.331(2) 1.2682(13) 0.7139(6) 0.0802 0.5000 Uani D U . 2 1 .
F390 F 1.270(3) 1.2926(17) 0.7145(8) 0.1244 0.5000 Uani D U . 2 2 .
F391 F 1.197(2) 1.2681(13) 0.7182(6) 0.0771 0.5000 Uani D U . 2 1 .
F392 F 1.185(3) 1.2194(17) 0.7218(8) 0.1252 0.5000 Uani D U . 2 2 .
F393 F 1.266(2) 1.1891(12) 0.7242(6) 0.0784 0.5000 Uani D U . 2 1 .
C394 C 1.2402(14) 1.2680(8) 0.6420(6) 0.0668 1.0000 Uani . . . . . .
C395 C 1.2054(19) 1.2580(8) 0.6078(5) 0.0767 1.0000 Uani . U . . . .
C396 C 1.1662(10) 1.2071(7) 0.5971(4) 0.0376 1.0000 Uani . . . . . .
C397 C 1.213(2) 1.3029(10) 0.5831(7) 0.0911 1.0000 Uani D U . . . .
F398 F 1.132(3) 1.3343(11) 0.5724(8) 0.0940 0.5000 Uani D U . 1 2 .
F399 F 1.191(4) 1.3533(18) 0.5917(11) 0.1298 0.5000 Uani D U . 1 1 .
F400 F 1.270(3) 1.3482(11) 0.5905(7) 0.0923 0.5000 Uani D U . 1 2 .
F401 F 1.321(3) 1.3239(17) 0.5962(11) 0.1330 0.5000 Uani D U . 1 1 .
F402 F 1.258(3) 1.2809(18) 0.5568(12) 0.1295 0.5000 Uani D U . 1 2 .
F403 F 1.214(3) 1.2947(12) 0.5526(9) 0.0926 0.5000 Uani D U . 1 1 .
C1141 C 0.4670(19) 1.3356(7) 0.4881(6) 0.0862 1.0000 Uani . U . . . .
C1142 C 0.3761(16) 1.3608(15) 0.4848(8) 0.1077 1.0000 Uani . . . . . .
C3511 C 0.853(3) 1.2274(12) 0.6654(14) 0.1626 1.0000 Uani . . . . . .
F2640 F 0.255(4) 1.4786(15) 0.1709(11) 0.1348 0.5000 Uani D U . 5 2 .
F2641 F 0.271(2) 1.5082(14) 0.1863(9) 0.0854 0.5000 Uani D U . 5 1 .
F2660 F 0.316(4) 1.5341(14) 0.2108(11) 0.1317 0.5000 Uani D U . 5 2 .
F2661 F 0.3955(18) 1.5242(11) 0.2195(6) 0.0805 0.5000 Uani D U . 5 1 .
F2650 F 0.4025(19) 1.4654(14) 0.1834(8) 0.0833 0.5000 Uani D U . 5 1 .
F2651 F 0.352(4) 1.4707(16) 0.1678(11) 0.1368 0.5000 Uani D U . 5 2 .
F2020 F 0.5776(15) 1.6159(8) 0.1397(6) 0.0772 0.6000 Uani D U . 6 1 .
F2021 F 0.656(3) 1.6224(15) 0.1769(12) 0.1122 0.4000 Uani D U . 6 2 .
F2030 F 0.4734(19) 1.5873(10) 0.1659(7) 0.0729 0.6000 Uani D U . 6 1 .
F2031 F 0.488(4) 1.594(2) 0.1518(13) 0.1136 0.4000 Uani D U . 6 2 .
F2040 F 0.553(4) 1.601(2) 0.2015(14) 0.1103 0.4000 Uani D U . 6 2 .
F2041 F 0.593(2) 1.6190(10) 0.1977(8) 0.0801 0.6000 Uani D U . 6 1 .
H71 H 0.3439 1.0845 0.5526 0.0569 1.0000 Uiso . . . . . .
H81 H 0.2575 1.1647 0.5311 0.0708 1.0000 Uiso . . . . . .
H131 H 0.3885 1.1646 0.4458 0.0860 1.0000 Uiso . . . . . .
H141 H 0.4787 1.0856 0.4695 0.0682 1.0000 Uiso . . . . . .
H151 H 0.4813 1.0272 0.5804 0.0450 1.0000 Uiso . . . . . .
H171 H 0.5574 0.9035 0.6047 0.0504 1.0000 Uiso . . . . . .
H211 H 0.8858 0.8741 0.5947 0.0669 1.0000 Uiso . . . . . .
H221 H 0.7596 0.9088 0.6255 0.0562 1.0000 Uiso . . . . . .
H251 H 0.9463 0.9120 0.4687 0.0864 1.0000 Uiso . . . . . .
H271 H 0.9239 0.7436 0.4898 0.0758 1.0000 Uiso . . . . . .
H291 H 0.8588 0.7130 0.5377 0.0933 1.0000 Uiso . . . . . .
H292 H 0.8685 0.7572 0.5685 0.0933 1.0000 Uiso . . . . . .
H293 H 0.7708 0.7486 0.5440 0.0933 1.0000 Uiso . . . . . .
H301 H 1.0075 0.7713 0.4441 0.1336 1.0000 Uiso . . . . . .
H302 H 1.0604 0.8304 0.4499 0.1336 1.0000 Uiso . . . . . .
H303 H 0.9644 0.8262 0.4239 0.1336 1.0000 Uiso . . . . . .
H311 H 0.8961 0.9838 0.5024 0.0818 1.0000 Uiso . . . . . .
H312 H 0.8916 0.9680 0.5411 0.0818 1.0000 Uiso . . . . . .
H313 H 0.7987 0.9698 0.5133 0.0818 1.0000 Uiso . . . . . .
H371 H 0.4518 0.8695 0.4110 0.0724 1.0000 Uiso . . . . . .
H372 H 0.5621 0.8638 0.4176 0.0724 1.0000 Uiso . . . . . .
H373 H 0.4988 0.8103 0.4051 0.0724 1.0000 Uiso . . . . . .
H381 H 0.3465 0.8957 0.4457 0.0801 1.0000 Uiso . . . . . .
H382 H 0.3645 0.9185 0.4842 0.0801 1.0000 Uiso . . . . . .
H383 H 0.2960 0.8665 0.4737 0.0801 1.0000 Uiso . . . . . .
H401 H 0.5581 0.7424 0.5578 0.1299 1.0000 Uiso . . . . . .
H402 H 0.6550 0.7459 0.5448 0.1299 1.0000 Uiso . . . . . .
H403 H 0.5791 0.7006 0.5285 0.1299 1.0000 Uiso . . . . . .
H411 H 0.6559 0.7735 0.4377 0.0915 1.0000 Uiso . . . . . .
H412 H 0.7153 0.7659 0.4752 0.0915 1.0000 Uiso . . . . . .
H413 H 0.6433 0.7182 0.4594 0.0915 1.0000 Uiso . . . . . .
H481 H 0.6924 1.8419 0.3948 0.0701 1.0000 Uiso . . . . . .
H491 H 0.7867 1.9219 0.4190 0.0736 1.0000 Uiso . . . . . .
H541 H 0.9119 1.9267 0.3332 0.0628 1.0000 Uiso . . . . . .
H551 H 0.8218 1.8481 0.3080 0.0440 1.0000 Uiso . . . . . .
H561 H 0.6873 1.7944 0.2805 0.0447 1.0000 Uiso . . . . . .
H581 H 0.5805 1.7033 0.2522 0.0503 1.0000 Uiso . . . . . .
H582 H 0.6234 1.6517 0.2757 0.0503 1.0000 Uiso . . . . . .
H621 H 0.2668 1.6497 0.2598 0.0655 1.0000 Uiso . . . . . .
H631 H 0.4037 1.6784 0.2290 0.0797 1.0000 Uiso . . . . . .
H661 H 0.2000 1.5247 0.3609 0.0842 1.0000 Uiso . . . . . .
H681 H 0.2083 1.6931 0.3892 0.0763 1.0000 Uiso . . . . . .
H701 H 0.2809 1.7600 0.3565 0.1002 1.0000 Uiso . . . . . .
H702 H 0.3719 1.7414 0.3424 0.1002 1.0000 Uiso . . . . . .
H703 H 0.2746 1.7443 0.3171 0.1002 1.0000 Uiso . . . . . .
H711 H 0.1213 1.6296 0.4164 0.1237 1.0000 Uiso . . . . . .
H712 H 0.1607 1.5666 0.4203 0.1237 1.0000 Uiso . . . . . .
H713 H 0.0730 1.5810 0.3917 0.1237 1.0000 Uiso . . . . . .
H721 H 0.2668 1.4876 0.3149 0.1059 1.0000 Uiso . . . . . .
H722 H 0.3659 1.5142 0.3129 0.1059 1.0000 Uiso . . . . . .
H723 H 0.2779 1.5303 0.2848 0.1059 1.0000 Uiso . . . . . .
H781 H 0.4538 1.4977 0.3719 0.1100 1.0000 Uiso . . . . . .
H782 H 0.4638 1.5420 0.4026 0.1100 1.0000 Uiso . . . . . .
H783 H 0.5276 1.4869 0.4059 0.1100 1.0000 Uiso . . . . . .
H791 H 0.4993 1.4899 0.3184 0.1168 1.0000 Uiso . . . . . .
H792 H 0.5414 1.5280 0.2917 0.1168 1.0000 Uiso . . . . . .
H793 H 0.5983 1.4749 0.3092 0.1168 1.0000 Uiso . . . . . .
H801 H 0.7161 1.5606 0.2957 0.1265 1.0000 Uiso . . . . . .
H802 H 0.7585 1.6188 0.3116 0.1265 1.0000 Uiso . . . . . .
H803 H 0.8073 1.5604 0.3243 0.1265 1.0000 Uiso . . . . . .
H811 H 0.8343 1.6411 0.3734 0.1017 1.0000 Uiso . . . . . .
H812 H 0.7808 1.6704 0.4005 0.1017 1.0000 Uiso . . . . . .
H813 H 0.8392 1.6140 0.4105 0.1017 1.0000 Uiso . . . . . .
H891 H 0.3380 1.5824 0.5521 0.0644 1.0000 Uiso . . . . . .
H901 H 0.2586 1.6684 0.5313 0.0596 1.0000 Uiso . . . . . .
H951 H 0.3838 1.6616 0.4464 0.0954 1.0000 Uiso . . . . . .
H961 H 0.4662 1.5764 0.4674 0.0672 1.0000 Uiso . . . . . .
H971 H 0.4884 1.5329 0.5808 0.0507 1.0000 Uiso . . . . . .
H991 H 0.5611 1.3887 0.5893 0.0668 1.0000 Uiso . . . . . .
H992 H 0.6068 1.4425 0.6099 0.0668 1.0000 Uiso . . . . . .
H1031 H 0.9044 1.4033 0.5995 0.1114 1.0000 Uiso . . . . . .
H1041 H 0.7748 1.4338 0.6280 0.0814 1.0000 Uiso . . . . . .
H1071 H 0.9333 1.4437 0.4664 0.1299 1.0000 Uiso . . . . . .
H1091 H 0.9985 1.2842 0.4998 0.1487 1.0000 Uiso . . . . . .
H1111 H 0.9361 1.2451 0.5500 0.1830 1.0000 Uiso . . . . . .
H1112 H 0.8381 1.2670 0.5570 0.1830 1.0000 Uiso . . . . . .
H1113 H 0.9316 1.2923 0.5784 0.1830 1.0000 Uiso . . . . . .
H1121 H 1.0431 1.3099 0.4501 0.1441 1.0000 Uiso . . . . . .
H1122 H 0.9750 1.3531 0.4272 0.1441 1.0000 Uiso . . . . . .
H1123 H 1.0706 1.3750 0.4489 0.1441 1.0000 Uiso . . . . . .
H1181 H 0.4476 1.3665 0.4210 0.0984 1.0000 Uiso . . . . . .
H1182 H 0.5044 1.3137 0.4106 0.0984 1.0000 Uiso . . . . . .
H1183 H 0.5563 1.3720 0.4212 0.0984 1.0000 Uiso . . . . . .
H1191 H 0.6863 1.2928 0.4349 0.1145 1.0000 Uiso . . . . . .
H1192 H 0.7072 1.2395 0.4598 0.1145 1.0000 Uiso . . . . . .
H1193 H 0.7538 1.2992 0.4709 0.1145 1.0000 Uiso . . . . . .
H1281 H 0.6675 1.3399 0.3808 0.1037 1.0000 Uiso . . . . . .
H1291 H 0.7584 1.4207 0.4079 0.1226 1.0000 Uiso . . . . . .
H1341 H 0.9132 1.4188 0.3292 0.0931 1.0000 Uiso . . . . . .
H1351 H 0.8347 1.3332 0.3059 0.0636 1.0000 Uiso . . . . . .
H1361 H 0.6880 1.2791 0.2747 0.0464 1.0000 Uiso . . . . . .
H1381 H 0.6286 1.1321 0.2741 0.0480 1.0000 Uiso . . . . . .
H1382 H 0.5848 1.1822 0.2496 0.0480 1.0000 Uiso . . . . . .
H1421 H 0.2725 1.1307 0.2636 0.0583 1.0000 Uiso . . . . . .
H1431 H 0.4060 1.1630 0.2309 0.0608 1.0000 Uiso . . . . . .
H1461 H 0.2264 1.0087 0.3673 0.0820 1.0000 Uiso . . . . . .
H1481 H 0.2133 1.1785 0.3885 0.0543 1.0000 Uiso . . . . . .
H1501 H 0.2777 1.2472 0.3576 0.0754 1.0000 Uiso . . . . . .
H1502 H 0.3736 1.2326 0.3457 0.0754 1.0000 Uiso . . . . . .
H1503 H 0.2792 1.2314 0.3186 0.0754 1.0000 Uiso . . . . . .
H1511 H 0.1423 1.1118 0.4226 0.1319 1.0000 Uiso . . . . . .
H1512 H 0.1881 1.0504 0.4278 0.1319 1.0000 Uiso . . . . . .
H1513 H 0.0972 1.0601 0.3996 0.1319 1.0000 Uiso . . . . . .
H1521 H 0.3020 0.9710 0.3230 0.0853 1.0000 Uiso . . . . . .
H1522 H 0.3945 1.0041 0.3191 0.0853 1.0000 Uiso . . . . . .
H1523 H 0.3016 1.0141 0.2921 0.0853 1.0000 Uiso . . . . . .
H1581 H 0.8117 1.1011 0.3269 0.0725 1.0000 Uiso . . . . . .
H1582 H 0.7906 1.0360 0.3183 0.0725 1.0000 Uiso . . . . . .
H1583 H 0.7234 1.0836 0.2993 0.0725 1.0000 Uiso . . . . . .
H1591 H 0.8396 1.1417 0.3731 0.0634 1.0000 Uiso . . . . . .
H1592 H 0.8467 1.1244 0.4123 0.0634 1.0000 Uiso . . . . . .
H1593 H 0.7823 1.1760 0.3971 0.0634 1.0000 Uiso . . . . . .
H1601 H 0.7109 1.1243 0.4481 0.0832 1.0000 Uiso . . . . . .
H1602 H 0.6683 1.0637 0.4541 0.0832 1.0000 Uiso . . . . . .
H1603 H 0.6011 1.1159 0.4424 0.0832 1.0000 Uiso . . . . . .
H1621 H 0.6183 0.9927 0.3024 0.0860 1.0000 Uiso . . . . . .
H1622 H 0.5833 0.9537 0.3304 0.0860 1.0000 Uiso . . . . . .
H1623 H 0.5185 1.0031 0.3123 0.0860 1.0000 Uiso . . . . . .
H1681 H 0.5391 1.3135 0.1553 0.0525 1.0000 Uiso . . . . . .
H1701 H 0.3971 1.4193 0.0811 0.0571 1.0000 Uiso . . . . . .
H1721 H 0.2526 1.3202 0.1408 0.0596 1.0000 Uiso . . . . . .
H1821 H 0.5630 1.2755 0.0877 0.0662 1.0000 Uiso . . . . . .
H1841 H 0.8226 1.2072 0.1003 0.0768 1.0000 Uiso . . . . . .
H1861 H 0.7839 1.3794 0.1224 0.0524 1.0000 Uiso . . . . . .
H1961 H 0.6876 1.3731 0.1769 0.0481 1.0000 Uiso . . . . . .
H1981 H 0.6660 1.5314 0.2236 0.0508 1.0000 Uiso . . . . . .
H2001 H 0.5557 1.5054 0.1216 0.0388 1.0000 Uiso . . . . . .
H2101 H 0.5022 1.3572 0.0440 0.0478 1.0000 Uiso . . . . . .
H2121 H 0.6039 1.4734 -0.0184 0.0677 1.0000 Uiso . . . . . .
H2141 H 0.6884 1.4850 0.0850 0.0498 1.0000 Uiso . . . . . .
H2291 H -0.0852 1.3192 0.2370 0.0519 1.0000 Uiso . . . . . .
H2311 H 0.1759 1.2746 0.2176 0.0485 1.0000 Uiso . . . . . .
H2331 H -0.0519 1.1703 0.1848 0.0622 1.0000 Uiso . . . . . .
H2401 H 0.1913 1.4059 0.3179 0.0524 1.0000 Uiso . . . . . .
H2421 H 0.1043 1.3025 0.3913 0.0556 1.0000 Uiso . . . . . .
H2441 H 0.0056 1.2738 0.2883 0.0479 1.0000 Uiso . . . . . .
H2541 H 0.1705 1.4395 0.2135 0.0556 1.0000 Uiso . . . . . .
H2561 H 0.4552 1.4145 0.2461 0.0649 1.0000 Uiso . . . . . .
H2581 H 0.2695 1.3202 0.2852 0.0577 1.0000 Uiso . . . . . .
H2681 H 0.0033 1.4017 0.1907 0.0544 1.0000 Uiso . . . . . .
H2701 H -0.0819 1.5651 0.2125 0.0510 1.0000 Uiso . . . . . .
H2721 H 0.0576 1.4611 0.2893 0.0522 1.0000 Uiso . . . . . .
H2891 H 1.5613 1.2153 0.8789 0.0531 1.0000 Uiso . . . . . .
H2911 H 1.6713 1.1028 0.8143 0.0350 1.0000 Uiso . . . . . .
H2931 H 1.4867 1.2246 0.7728 0.0485 1.0000 Uiso . . . . . .
H2961 H 1.7701 1.1628 0.7786 0.0476 1.0000 Uiso . . . . . .
H2981 H 1.9203 1.0656 0.7198 0.0799 1.0000 Uiso . . . . . .
H3001 H 1.6331 1.0490 0.7083 0.0597 1.0000 Uiso . . . . . .
H3101 H 1.6117 1.0122 0.7663 0.0424 1.0000 Uiso . . . . . .
H3121 H 1.3503 0.9457 0.7570 0.0620 1.0000 Uiso . . . . . .
H3141 H 1.3876 1.1163 0.7378 0.0525 1.0000 Uiso . . . . . .
H3241 H 1.4876 1.1101 0.6815 0.0511 1.0000 Uiso . . . . . .
H3261 H 1.5142 1.2651 0.6339 0.0567 1.0000 Uiso . . . . . .
H3281 H 1.6177 1.2433 0.7393 0.0593 1.0000 Uiso . . . . . .
H3501 H 0.7240 1.1621 0.6209 0.0796 1.0000 Uiso . . . . . .
H3521 H 1.0063 1.1878 0.6504 0.0578 1.0000 Uiso . . . . . .
H3541 H 0.9081 1.0645 0.5756 0.0574 1.0000 Uiso . . . . . .
H3571 H 1.1716 1.0192 0.5730 0.0535 1.0000 Uiso . . . . . .
H3591 H 1.0705 1.0537 0.4707 0.0663 1.0000 Uiso . . . . . .
H3611 H 0.9968 1.1569 0.5449 0.0603 1.0000 Uiso . . . . . .
H3711 H 1.0069 1.0195 0.6417 0.0487 1.0000 Uiso . . . . . .
H3731 H 1.2276 0.9108 0.6748 0.0559 1.0000 Uiso . . . . . .
H3751 H 1.2645 1.0632 0.6258 0.0524 1.0000 Uiso . . . . . .
H3851 H 1.1719 1.1444 0.6716 0.0595 1.0000 Uiso . . . . . .
H3941 H 1.2735 1.3037 0.6501 0.0831 1.0000 Uiso . . . . . .
H3961 H 1.1500 1.2010 0.5720 0.0489 1.0000 Uiso . . . . . .
H1131 H 0.8188 1.4822 0.5373 0.1272 1.0000 Uiso . . . . . .
H1132 H 0.8072 1.5004 0.4981 0.1272 1.0000 Uiso . . . . . .
H1133 H 0.9036 1.5104 0.5232 0.1272 1.0000 Uiso . . . . . .
H1143 H 0.3572 1.3578 0.5071 0.1223 1.0000 Uiso . . . . . .
H1144 H 0.3808 1.3989 0.4779 0.1223 1.0000 Uiso . . . . . .
H1145 H 0.3357 1.3384 0.4680 0.1223 1.0000 Uiso . . . . . .
H1611 H 0.4791 0.9921 0.3775 0.0812 1.0000 Uiso . . . . . .
H1612 H 0.4762 1.0429 0.4038 0.0812 1.0000 Uiso . . . . . .
H1613 H 0.5429 0.9902 0.4145 0.0812 1.0000 Uiso . . . . . .
H1211 H 0.4224 1.3114 0.5528 0.1439 1.0000 Uiso . . . . . .
H1212 H 0.5276 1.3065 0.5718 0.1439 1.0000 Uiso . . . . . .
H1213 H 0.4751 1.2521 0.5543 0.1439 1.0000 Uiso . . . . . .
H1201 H 0.6476 1.2443 0.5600 0.4071 1.0000 Uiso . . . . . .
H1202 H 0.7318 1.2609 0.5414 0.4071 1.0000 Uiso . . . . . .
H1203 H 0.6684 1.2076 0.5285 0.4071 1.0000 Uiso . . . . . .
H821 H 0.6004 1.5757 0.4447 0.1048 1.0000 Uiso . . . . . .
H822 H 0.6540 1.6330 0.4398 0.1048 1.0000 Uiso . . . . . .
H823 H 0.7106 1.5756 0.4482 0.1048 1.0000 Uiso . . . . . .
H391 H 0.4533 0.7951 0.5600 0.1235 1.0000 Uiso . . . . . .
H392 H 0.4031 0.8533 0.5476 0.1235 1.0000 Uiso . . . . . .
H393 H 0.3576 0.7947 0.5336 0.1235 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.096465(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 . N6 . 1.17(4) yes
O2 . N6 . 1.23(3) yes
O21 . N26 . 1.06(6) yes
O22 . N26 . 1.19(5) yes
O31 . N36 . 1.21(4) yes
O32 . N36 . 1.17(4) yes
O41 . N46 . 1.21(2) yes
O42 . N46 . 1.18(3) yes
Cl1 . Ir1 . 2.374(4) yes
Cl2 . Ir2 . 2.383(4) yes
Cl3 . Ir3 . 2.365(4) yes
Cl4 . Ir4 . 2.351(4) yes
N1 . C19 . 1.353(19) yes
N1 . C21 . 1.32(2) yes
N1 . C23 . 1.416(19) yes
N2 . C17 . 1.402(19) yes
N2 . C19 . 1.360(19) yes
N2 . C22 . 1.326(18) yes
N3 . N4 . 1.332(17) yes
N3 . Ir1 . 2.068(12) yes
N3 . C16 . 1.378(17) yes
N4 . N5 . 1.350(16) yes
N5 . C6 . 1.400(19) yes
N5 . C15 . 1.36(2) yes
N6 . C9 . 1.51(2) yes
N21 . C140 . 1.31(2) yes
N21 . C142 . 1.41(2) yes
N21 . C144 . 1.44(3) yes
N22 . C138 . 1.480(17) yes
N22 . C140 . 1.382(19) yes
N22 . C143 . 1.360(18) yes
N23 . N24 . 1.292(16) yes
N23 . Ir2 . 2.072(12) yes
N23 . C137 . 1.30(2) yes
N24 . N25 . 1.291(17) yes
N25 . C127 . 1.394(18) yes
N25 . C136 . 1.36(2) yes
N26 . C130 . 1.42(3) yes
N31 . C101 . 1.358(19) yes
N31 . C103 . 1.35(3) yes
N31 . C105 . 1.38(3) yes
N32 . C99 . 1.39(2) yes
N32 . C101 . 1.30(2) yes
N32 . C104 . 1.39(2) yes
N33 . N34 . 1.313(17) yes
N33 . Ir3 . 2.061(12) yes
N33 . C98 . 1.348(19) yes
N34 . N35 . 1.337(16) yes
N35 . C88 . 1.410(18) yes
N35 . C97 . 1.35(2) yes
N36 . C91 . 1.52(2) yes
N41 . C60 . 1.311(19) yes
N41 . C62 . 1.39(2) yes
N41 . C64 . 1.50(3) yes
N42 . C58 . 1.447(17) yes
N42 . C60 . 1.397(19) yes
N42 . C63 . 1.376(17) yes
N43 . N44 . 1.279(16) yes
N43 . Ir4 . 2.066(11) yes
N43 . C57 . 1.362(18) yes
N44 . N45 . 1.320(16) yes
N45 . C47 . 1.429(19) yes
N45 . C56 . 1.368(18) yes
N46 . C50 . 1.38(2) yes
Ir1 . C19 . 1.985(18) yes
Ir1 . C32 . 2.164(15) yes
Ir1 . C33 . 2.154(18) yes
Ir1 . C34 . 2.146(18) yes
Ir1 . C35 . 2.213(14) yes
Ir1 . C36 . 2.217(13) yes
Ir2 . C140 . 2.032(13) yes
Ir2 . C153 . 2.213(15) yes
Ir2 . C154 . 2.145(13) yes
Ir2 . C155 . 2.198(14) yes
Ir2 . C156 . 2.192(14) yes
Ir2 . C157 . 2.128(14) yes
Ir3 . C101 . 2.001(13) yes
Ir3 . C114 . 2.120(17) yes
Ir3 . C115 . 2.117(16) yes
Ir3 . C116 . 2.180(14) yes
Ir3 . C117 . 2.192(15) yes
Ir3 . C1141 . 2.192(19) yes
Ir4 . C60 . 2.029(12) yes
Ir4 . C73 . 2.208(14) yes
Ir4 . C74 . 2.157(16) yes
Ir4 . C75 . 2.162(16) yes
Ir4 . C76 . 2.152(17) yes
Ir4 . C77 . 2.116(14) yes
B1 . C169 . 1.67(2) yes
B1 . C181 . 1.56(2) yes
B1 . C195 . 1.62(2) yes
B1 . C209 . 1.61(2) yes
B2 . C230 . 1.57(2) yes
B2 . C239 . 1.64(2) yes
B2 . C253 . 1.62(2) yes
B2 . C267 . 1.67(2) yes
B3 . C292 . 1.64(2) yes
B3 . C295 . 1.61(2) yes
B3 . C309 . 1.60(2) yes
B3 . C323 . 1.62(2) yes
B4 . C353 . 1.65(2) yes
B4 . C356 . 1.59(2) yes
B4 . C370 . 1.65(2) yes
B4 . C384 . 1.60(2) yes
C6 . C7 . 1.35(2) yes
C6 . C14 . 1.33(2) yes
C7 . C8 . 1.32(3) yes
C7 . H71 . 0.965 no
C8 . C9 . 1.38(3) yes
C8 . H81 . 0.976 no
C9 . C13 . 1.32(3) yes
C13 . C14 . 1.38(3) yes
C13 . H131 . 0.968 no
C14 . H141 . 0.971 no
C15 . C16 . 1.31(2) yes
C15 . H151 . 0.946 no
C16 . C17 . 1.48(2) yes
C17 . H171 . 0.959 no
C21 . C22 . 1.33(3) yes
C21 . H211 . 0.963 no
C22 . H221 . 0.973 no
C23 . C24 . 1.36(2) yes
C23 . C28 . 1.37(2) yes
C24 . C25 . 1.37(3) yes
C24 . C31 . 1.43(3) yes
C25 . C26 . 1.34(3) yes
C25 . H251 . 0.984 no
C26 . C27 . 1.37(3) yes
C26 . C30 . 1.51(3) yes
C27 . C28 . 1.35(3) yes
C27 . H271 . 0.976 no
C28 . C29 . 1.52(3) yes
C29 . H291 . 0.947 no
C29 . H292 . 0.940 no
C29 . H293 . 0.964 no
C30 . H301 . 0.976 no
C30 . H302 . 0.908 no
C30 . H303 . 0.979 no
C31 . H311 . 0.972 no
C31 . H312 . 0.947 no
C31 . H313 . 0.980 no
C32 . C33 . 1.44(3) yes
C32 . C36 . 1.499(19) yes
C32 . C41 . 1.51(3) yes
C33 . C34 . 1.40(3) yes
C33 . C40 . 1.46(3) yes
C34 . C35 . 1.41(2) yes
C34 . C39 . 1.44(3) yes
C35 . C36 . 1.41(2) yes
C35 . C38 . 1.52(3) yes
C36 . C37 . 1.49(2) yes
C37 . H371 . 0.975 no
C37 . H372 . 0.931 no
C37 . H373 . 0.957 no
C38 . H381 . 0.968 no
C38 . H382 . 0.957 no
C38 . H383 . 0.947 no
C39 . H391 . 0.990 no
C39 . H392 . 0.905 no
C39 . H393 . 0.926 no
C40 . H401 . 0.962 no
C40 . H402 . 0.984 no
C40 . H403 . 0.968 no
C41 . H411 . 1.017 no
C41 . H412 . 0.943 no
C41 . H413 . 0.935 no
C47 . C48 . 1.39(3) yes
C47 . C55 . 1.37(2) yes
C48 . C49 . 1.37(3) yes
C48 . H481 . 0.984 no
C49 . C50 . 1.42(3) yes
C49 . H491 . 0.966 no
C50 . C54 . 1.30(3) yes
C54 . C55 . 1.40(2) yes
C54 . H541 . 0.946 no
C55 . H551 . 0.951 no
C56 . C57 . 1.329(18) yes
C56 . H561 . 0.969 no
C57 . C58 . 1.46(2) yes
C58 . H581 . 0.950 no
C58 . H582 . 0.954 no
C62 . C63 . 1.36(2) yes
C62 . H621 . 0.963 no
C63 . H631 . 0.973 no
C64 . C65 . 1.35(2) yes
C64 . C69 . 1.30(3) yes
C65 . C66 . 1.41(3) yes
C65 . C72 . 1.49(3) yes
C66 . C67 . 1.34(3) yes
C66 . H661 . 0.947 no
C67 . C68 . 1.33(3) yes
C67 . C71 . 1.50(3) yes
C68 . C69 . 1.46(3) yes
C68 . H681 . 0.977 no
C69 . C70 . 1.48(3) yes
C70 . H701 . 0.954 no
C70 . H702 . 0.976 no
C70 . H703 . 0.933 no
C71 . H711 . 0.983 no
C71 . H712 . 1.009 no
C71 . H713 . 0.936 no
C72 . H721 . 0.971 no
C72 . H722 . 0.982 no
C72 . H723 . 0.942 no
C73 . C74 . 1.34(2) yes
C73 . C77 . 1.41(2) yes
C73 . C82 . 1.55(4) yes
C74 . C75 . 1.32(3) yes
C74 . C81 . 1.56(3) yes
C75 . C76 . 1.41(3) yes
C75 . C80 . 1.53(3) yes
C76 . C77 . 1.39(3) yes
C76 . C79 . 1.47(3) yes
C77 . C78 . 1.50(2) yes
C78 . H781 . 0.987 no
C78 . H782 . 0.928 no
C78 . H783 . 0.949 no
C79 . H791 . 0.959 no
C79 . H792 . 0.990 no
C79 . H793 . 0.929 no
C80 . H801 . 0.955 no
C80 . H802 . 0.965 no
C80 . H803 . 0.922 no
C81 . H811 . 0.946 no
C81 . H812 . 0.977 no
C81 . H813 . 0.956 no
C82 . H821 . 0.909 no
C82 . H822 . 0.937 no
C82 . H823 . 0.966 no
C88 . C89 . 1.35(2) yes
C88 . C96 . 1.32(2) yes
C89 . C90 . 1.35(3) yes
C89 . H891 . 0.995 no
C90 . C91 . 1.34(3) yes
C90 . H901 . 1.002 no
C91 . C95 . 1.30(3) yes
C95 . C96 . 1.39(3) yes
C95 . H951 . 0.955 no
C96 . H961 . 0.958 no
C97 . C98 . 1.30(2) yes
C97 . H971 . 0.950 no
C98 . C99 . 1.513(19) yes
C99 . H991 . 0.956 no
C99 . H992 . 0.967 no
C103 . C104 . 1.27(3) yes
C103 . H1031 . 0.959 no
C104 . H1041 . 0.971 no
C105 . C106 . 1.49(3) yes
C105 . C110 . 1.40(3) yes
C106 . C107 . 1.26(3) yes
C106 . C113 . 1.38(3) yes
C107 . C108 . 1.32(4) yes
C107 . H1071 . 0.997 no
C108 . C109 . 1.34(4) yes
C108 . C112 . 1.53(4) yes
C109 . C110 . 1.40(4) yes
C109 . H1091 . 1.002 no
C110 . C111 . 1.55(5) yes
C111 . H1111 . 0.923 no
C111 . H1112 . 1.011 no
C111 . H1113 . 0.928 no
C112 . H1121 . 0.866 no
C112 . H1122 . 0.965 no
C112 . H1123 . 1.012 no
C113 . H1131 . 0.952 no
C113 . H1132 . 0.968 no
C113 . H1133 . 1.016 no
C114 . C115 . 1.50(4) yes
C114 . C121 . 1.49(3) yes
C114 . C1141 . 1.41(3) yes
C115 . C116 . 1.42(3) yes
C115 . C120 . 1.49(4) yes
C116 . C117 . 1.40(3) yes
C116 . C119 . 1.50(3) yes
C117 . C118 . 1.48(3) yes
C117 . C1141 . 1.38(3) yes
C118 . H1181 . 0.993 no
C118 . H1182 . 0.945 no
C118 . H1183 . 0.961 no
C119 . H1191 . 1.043 no
C119 . H1192 . 0.932 no
C119 . H1193 . 0.994 no
C120 . H1201 . 0.922 no
C120 . H1202 . 0.974 no
C120 . H1203 . 0.964 no
C121 . H1211 . 0.929 no
C121 . H1212 . 0.923 no
C121 . H1213 . 0.963 no
C127 . C128 . 1.36(3) yes
C127 . C135 . 1.35(2) yes
C128 . C129 . 1.39(3) yes
C128 . H1281 . 1.012 no
C129 . C130 . 1.36(5) yes
C129 . H1291 . 1.031 no
C130 . C134 . 1.28(4) yes
C134 . C135 . 1.39(3) yes
C134 . H1341 . 0.935 no
C135 . H1351 . 0.957 no
C136 . C137 . 1.408(19) yes
C136 . H1361 . 0.970 no
C137 . C138 . 1.48(2) yes
C138 . H1381 . 0.953 no
C138 . H1382 . 0.976 no
C142 . C143 . 1.35(2) yes
C142 . H1421 . 0.977 no
C143 . H1431 . 0.984 no
C144 . C145 . 1.34(2) yes
C144 . C149 . 1.31(3) yes
C145 . C146 . 1.39(3) yes
C145 . C152 . 1.51(3) yes
C146 . C147 . 1.32(3) yes
C146 . H1461 . 0.937 no
C147 . C148 . 1.39(2) yes
C147 . C151 . 1.49(3) yes
C148 . C149 . 1.40(2) yes
C148 . H1481 . 0.967 no
C149 . C150 . 1.53(2) yes
C150 . H1501 . 0.947 no
C150 . H1502 . 0.960 no
C150 . H1503 . 0.965 no
C151 . H1511 . 0.944 no
C151 . H1512 . 0.971 no
C151 . H1513 . 0.981 no
C152 . H1521 . 0.945 no
C152 . H1522 . 0.949 no
C152 . H1523 . 1.002 no
C153 . C154 . 1.45(3) yes
C153 . C157 . 1.41(2) yes
C153 . C162 . 1.46(2) yes
C154 . C155 . 1.45(2) yes
C154 . C161 . 1.42(2) yes
C155 . C156 . 1.392(19) yes
C155 . C160 . 1.46(3) yes
C156 . C157 . 1.41(2) yes
C156 . C159 . 1.45(2) yes
C157 . C158 . 1.50(2) yes
C158 . H1581 . 0.971 no
C158 . H1582 . 0.952 no
C158 . H1583 . 0.943 no
C159 . H1591 . 0.969 no
C159 . H1592 . 0.942 no
C159 . H1593 . 0.951 no
C160 . H1601 . 0.929 no
C160 . H1602 . 0.953 no
C160 . H1603 . 1.013 no
C161 . H1611 . 0.999 no
C161 . H1612 . 0.936 no
C161 . H1613 . 0.935 no
C162 . H1621 . 0.976 no
C162 . H1622 . 0.938 no
C162 . H1623 . 0.938 no
F163 . C164 . 1.28(3) yes
C164 . F165 . 1.30(2) yes
C164 . F166 . 1.30(2) yes
C164 . C167 . 1.54(2) yes
C167 . C168 . 1.32(2) yes
C167 . C172 . 1.39(3) yes
C168 . C169 . 1.40(2) yes
C168 . H1681 . 0.972 no
C169 . C170 . 1.35(2) yes
C170 . C171 . 1.36(3) yes
C170 . H1701 . 0.948 no
C171 . C172 . 1.38(3) yes
C171 . C173 . 1.45(2) yes
C172 . H1721 . 0.962 no
C173 . F175 . 1.20(4) yes
C173 . F177 . 1.31(6) yes
C173 . F179 . 1.42(5) yes
C173 . F174 . 1.30(3) yes
C173 . F176 . 1.36(5) yes
C173 . F178 . 1.26(4) yes
F176 . F178 . 1.69(6) yes
C181 . C182 . 1.38(2) yes
C181 . C186 . 1.401(19) yes
C182 . C183 . 1.33(2) yes
C182 . H1821 . 0.977 no
C183 . C184 . 1.32(2) yes
C183 . C191 . 1.41(3) yes
C184 . C185 . 1.39(2) yes
C184 . H1841 . 1.009 no
C185 . C186 . 1.39(2) yes
C185 . C187 . 1.48(2) yes
C186 . H1861 . 0.967 no
C187 . F188 . 1.320(17) yes
C187 . F189 . 1.34(2) yes
C187 . F190 . 1.28(2) yes
C191 . F192 . 1.26(3) yes
C191 . F193 . 1.27(3) yes
C191 . F194 . 1.42(3) yes
C195 . C196 . 1.44(2) yes
C195 . C200 . 1.32(2) yes
C196 . C197 . 1.41(2) yes
C196 . H1961 . 0.973 no
C197 . C198 . 1.37(2) yes
C197 . C205 . 1.41(3) yes
C198 . C199 . 1.35(2) yes
C198 . H1981 . 0.972 no
C199 . C200 . 1.39(2) yes
C199 . C201 . 1.45(3) yes
C200 . H2001 . 0.950 no
C201 . F2020 . 1.30(3) yes
C201 . F2030 . 1.49(4) yes
C201 . F2041 . 1.30(3) yes
C201 . F2021 . 1.34(4) yes
C201 . F2031 . 1.37(6) yes
C201 . F2040 . 1.40(5) yes
C205 . F206 . 1.33(3) yes
C205 . F207 . 1.27(2) yes
C205 . F208 . 1.19(2) yes
C209 . C210 . 1.42(2) yes
C209 . C214 . 1.420(19) yes
C210 . C211 . 1.35(2) yes
C210 . H2101 . 0.981 no
C211 . C212 . 1.37(3) yes
C211 . C220 . 1.56(3) yes
C212 . C213 . 1.32(3) yes
C212 . H2121 . 0.982 no
C213 . C214 . 1.37(2) yes
C213 . C215 . 1.48(2) yes
C214 . H2141 . 0.943 no
C215 . F216 . 1.31(2) yes
C215 . F217 . 1.23(2) yes
C215 . F218 . 1.31(2) yes
C220 . F221 . 1.27(3) yes
C220 . F222 . 1.20(2) yes
C220 . F223 . 1.28(3) yes
F224 . C225 . 1.280(19) yes
C225 . F226 . 1.33(2) yes
C225 . F227 . 1.21(2) yes
C225 . C228 . 1.511(19) yes
C228 . C229 . 1.364(18) yes
C228 . C233 . 1.35(2) yes
C229 . C230 . 1.44(2) yes
C229 . H2291 . 0.963 no
C230 . C231 . 1.36(2) yes
C231 . C232 . 1.395(19) yes
C231 . H2311 . 0.978 no
C232 . C233 . 1.37(2) yes
C232 . C234 . 1.440(19) yes
C233 . H2331 . 0.987 no
C234 . F235 . 1.254(19) yes
C234 . F236 . 1.41(3) yes
C234 . F237 . 1.313(19) yes
C239 . C240 . 1.406(19) yes
C239 . C244 . 1.366(18) yes
C240 . C241 . 1.36(2) yes
C240 . H2401 . 0.973 no
C241 . C242 . 1.37(2) yes
C241 . C249 . 1.33(3) yes
C242 . C243 . 1.35(2) yes
C242 . H2421 . 0.957 no
C243 . C244 . 1.39(2) yes
C243 . C245 . 1.48(2) yes
C244 . H2441 . 0.968 no
C245 . F246 . 1.29(2) yes
C245 . F247 . 1.24(2) yes
C245 . F248 . 1.29(2) yes
C249 . F250 . 1.36(2) yes
C249 . F251 . 1.41(3) yes
C249 . F252 . 1.29(3) yes
C253 . C254 . 1.35(2) yes
C253 . C258 . 1.36(2) yes
C254 . C255 . 1.43(2) yes
C254 . H2541 . 0.967 no
C255 . C256 . 1.38(3) yes
C255 . C263 . 1.49(3) yes
C256 . C257 . 1.28(3) yes
C256 . H2561 . 0.957 no
C257 . C258 . 1.37(2) yes
C257 . C259 . 1.55(3) yes
C258 . H2581 . 0.972 no
C259 . F260 . 1.25(2) yes
C259 . F261 . 1.34(3) yes
C259 . F262 . 1.23(3) yes
C263 . F2641 . 1.18(4) yes
C263 . F2661 . 1.31(3) yes
C263 . F2650 . 1.38(4) yes
C263 . F2640 . 1.56(6) yes
C263 . F2660 . 1.22(4) yes
C263 . F2651 . 1.46(5) yes
C267 . C268 . 1.44(2) yes
C267 . C272 . 1.31(2) yes
C268 . C269 . 1.35(2) yes
C268 . H2681 . 0.953 no
C269 . C270 . 1.38(2) yes
C269 . C277 . 1.51(2) yes
C270 . C271 . 1.38(2) yes
C270 . H2701 . 0.971 no
C271 . C272 . 1.38(2) yes
C271 . C273 . 1.51(3) yes
C272 . H2721 . 0.957 no
C273 . F274 . 1.30(2) yes
C273 . F275 . 1.23(3) yes
C273 . F276 . 1.32(3) yes
C277 . F278 . 1.35(3) yes
C277 . F280 . 1.32(3) yes
C277 . F282 . 1.35(4) yes
C277 . F279 . 1.31(3) yes
C277 . F281 . 1.51(4) yes
C277 . F283 . 1.22(3) yes
F284 . C285 . 1.303(18) yes
C285 . F286 . 1.25(2) yes
C285 . F287 . 1.31(2) yes
C285 . C288 . 1.539(19) yes
C288 . C289 . 1.37(2) yes
C288 . C293 . 1.36(2) yes
C289 . C290 . 1.377(19) yes
C289 . H2891 . 0.967 no
C290 . C291 . 1.42(2) yes
C290 . C337 . 1.41(2) yes
C291 . C292 . 1.33(2) yes
C291 . H2911 . 0.956 no
C292 . C293 . 1.363(18) yes
C293 . H2931 . 0.986 no
C295 . C296 . 1.39(2) yes
C295 . C300 . 1.35(2) yes
C296 . C297 . 1.42(2) yes
C296 . H2961 . 0.988 no
C297 . C298 . 1.28(3) yes
C297 . C305 . 1.44(3) yes
C298 . C299 . 1.35(2) yes
C298 . H2981 . 0.982 no
C299 . C300 . 1.40(2) yes
C299 . C301 . 1.45(3) yes
C300 . H3001 . 0.971 no
C301 . F302 . 1.34(3) yes
C301 . F303 . 1.30(3) yes
C301 . F304 . 1.34(2) yes
C305 . F306 . 1.32(3) yes
C305 . F307 . 1.25(2) yes
C305 . F308 . 1.22(2) yes
C309 . C310 . 1.37(2) yes
C309 . C314 . 1.409(19) yes
C310 . C311 . 1.36(2) yes
C310 . H3101 . 0.947 no
C311 . C312 . 1.35(2) yes
C311 . C319 . 1.54(3) yes
C312 . C313 . 1.38(2) yes
C312 . H3121 . 0.933 no
C313 . C314 . 1.40(2) yes
C313 . C315 . 1.43(2) yes
C314 . H3141 . 0.942 no
C315 . F316 . 1.32(2) yes
C315 . F317 . 1.31(2) yes
C315 . F318 . 1.32(2) yes
C319 . F320 . 1.21(3) yes
C319 . F321 . 1.34(2) yes
C319 . F322 . 1.22(3) yes
C323 . C324 . 1.37(2) yes
C323 . C328 . 1.36(2) yes
C324 . C325 . 1.36(2) yes
C324 . H3241 . 0.994 no
C325 . C326 . 1.36(2) yes
C325 . C333 . 1.432(19) yes
C326 . C327 . 1.48(2) yes
C326 . H3261 . 0.981 no
C327 . C328 . 1.37(2) yes
C327 . C329 . 1.47(3) yes
C328 . H3281 . 0.971 no
C329 . F330 . 1.41(3) yes
C329 . F331 . 1.26(3) yes
C329 . F332 . 1.16(2) yes
C333 . F334 . 1.22(2) yes
C333 . F335 . 1.23(2) yes
C333 . F336 . 1.24(2) yes
C337 . F338 . 1.334(19) yes
C337 . F339 . 1.37(3) yes
C337 . F340 . 1.29(3) yes
F341 . C3511 . 1.17(3) yes
F343 . C3511 . 1.14(3) yes
F344 . C3511 . 1.49(5) yes
F345 . C346 . 1.64(4) yes
C346 . F347 . 1.30(2) yes
C346 . F348 . 1.21(2) yes
C346 . C349 . 1.42(2) yes
C349 . C350 . 1.41(3) yes
C349 . C354 . 1.33(2) yes
C350 . C351 . 1.30(3) yes
C350 . H3501 . 0.949 no
C351 . C352 . 1.39(2) yes
C351 . C3511 . 1.55(4) yes
C352 . C353 . 1.42(2) yes
C352 . H3521 . 0.997 no
C353 . C354 . 1.39(2) yes
C354 . H3541 . 0.974 no
C356 . C357 . 1.367(19) yes
C356 . C361 . 1.40(2) yes
C357 . C358 . 1.39(2) yes
C357 . H3571 . 0.985 no
C358 . C359 . 1.37(2) yes
C358 . C366 . 1.48(2) yes
C359 . C360 . 1.30(4) yes
C359 . H3591 . 0.976 no
C360 . C361 . 1.35(4) yes
C360 . C362 . 1.44(4) yes
C361 . H3611 . 0.997 no
C362 . F363 . 1.56(5) yes
C362 . F364 . 1.04(4) yes
C362 . F365 . 1.35(4) yes
C366 . F367 . 1.32(3) yes
C366 . F368 . 1.21(2) yes
C366 . F369 . 1.25(3) yes
C370 . C371 . 1.316(19) yes
C370 . C375 . 1.382(17) yes
C371 . C372 . 1.43(2) yes
C371 . H3711 . 0.966 no
C372 . C373 . 1.36(2) yes
C372 . C380 . 1.45(3) yes
C373 . C374 . 1.39(2) yes
C373 . H3731 . 0.971 no
C374 . C375 . 1.362(18) yes
C374 . C376 . 1.48(2) yes
C375 . H3751 . 0.960 no
C376 . F377 . 1.219(18) yes
C376 . F378 . 1.27(2) yes
C376 . F379 . 1.34(2) yes
C380 . F381 . 1.40(3) yes
C380 . F382 . 1.27(2) yes
C380 . F383 . 1.22(2) yes
C384 . C385 . 1.41(2) yes
C384 . C396 . 1.34(2) yes
C385 . C386 . 1.37(2) yes
C385 . H3851 . 0.975 no
C386 . C387 . 1.43(3) yes
C386 . C394 . 1.39(3) yes
C387 . F389 . 1.32(3) yes
C387 . F391 . 1.31(3) yes
C387 . F393 . 1.32(3) yes
C387 . F388 . 1.23(3) yes
C387 . F390 . 1.38(4) yes
C387 . F392 . 1.37(4) yes
C394 . C395 . 1.35(3) yes
C394 . H3941 . 0.972 no
C395 . C396 . 1.33(2) yes
C395 . C397 . 1.42(3) yes
C396 . H3961 . 0.967 no
C397 . F399 . 1.26(4) yes
C397 . F401 . 1.61(5) yes
C397 . F403 . 1.20(4) yes
C397 . F398 . 1.37(4) yes
C397 . F400 . 1.32(4) yes
C397 . F402 . 1.39(4) yes
C1141 . C1142 . 1.40(4) yes
C1142 . H1143 . 0.947 no
C1142 . H1144 . 0.922 no
C1142 . H1145 . 0.941 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C19 . N1 . C21 . 111.1(15) yes
C19 . N1 . C23 . 129.2(13) yes
C21 . N1 . C23 . 119.7(14) yes
C17 . N2 . C19 . 123.4(13) yes
C17 . N2 . C22 . 124.1(13) yes
C19 . N2 . C22 . 112.2(13) yes
N4 . N3 . Ir1 . 122.6(9) yes
N4 . N3 . C16 . 112.5(12) yes
Ir1 . N3 . C16 . 123.6(10) yes
N3 . N4 . N5 . 103.1(11) yes
N4 . N5 . C6 . 117.1(12) yes
N4 . N5 . C15 . 110.7(12) yes
C6 . N5 . C15 . 132.1(13) yes
O2 . N6 . O1 . 127(2) yes
O2 . N6 . C9 . 117(3) yes
O1 . N6 . C9 . 116(3) yes
C140 . N21 . C142 . 110.8(16) yes
C140 . N21 . C144 . 127.4(15) yes
C142 . N21 . C144 . 121.8(15) yes
C138 . N22 . C140 . 123.7(11) yes
C138 . N22 . C143 . 124.5(13) yes
C140 . N22 . C143 . 111.8(13) yes
N24 . N23 . Ir2 . 125.9(10) yes
N24 . N23 . C137 . 111.5(12) yes
Ir2 . N23 . C137 . 122.5(10) yes
N23 . N24 . N25 . 107.3(12) yes
N24 . N25 . C127 . 121.6(14) yes
N24 . N25 . C136 . 111.8(11) yes
C127 . N25 . C136 . 126.4(13) yes
O22 . N26 . O21 . 116(3) yes
O22 . N26 . C130 . 117(4) yes
O21 . N26 . C130 . 127(5) yes
C101 . N31 . C103 . 108.3(15) yes
C101 . N31 . C105 . 125.1(14) yes
C103 . N31 . C105 . 125.7(18) yes
C99 . N32 . C101 . 127.4(14) yes
C99 . N32 . C104 . 121.0(15) yes
C101 . N32 . C104 . 110.3(14) yes
N34 . N33 . Ir3 . 124.7(9) yes
N34 . N33 . C98 . 110.1(12) yes
Ir3 . N33 . C98 . 125.2(10) yes
N33 . N34 . N35 . 104.4(12) yes
N34 . N35 . C88 . 118.9(13) yes
N34 . N35 . C97 . 111.3(13) yes
C88 . N35 . C97 . 129.8(13) yes
O31 . N36 . O32 . 130(2) yes
O31 . N36 . C91 . 115(3) yes
O32 . N36 . C91 . 114(3) yes
C60 . N41 . C62 . 112.3(15) yes
C60 . N41 . C64 . 127.4(15) yes
C62 . N41 . C64 . 119.8(14) yes
C58 . N42 . C60 . 123.5(11) yes
C58 . N42 . C63 . 126.0(13) yes
C60 . N42 . C63 . 110.5(12) yes
N44 . N43 . Ir4 . 125.5(10) yes
N44 . N43 . C57 . 109.4(11) yes
Ir4 . N43 . C57 . 125.0(9) yes
N43 . N44 . N45 . 106.2(12) yes
N44 . N45 . C47 . 121.6(12) yes
N44 . N45 . C56 . 112.3(11) yes
C47 . N45 . C56 . 126.1(12) yes
O41 . N46 . O42 . 120(2) yes
O41 . N46 . C50 . 118(2) yes
O42 . N46 . C50 . 122(2) yes
N3 . Ir1 . Cl1 . 86.4(4) yes
N3 . Ir1 . C19 . 82.3(5) yes
Cl1 . Ir1 . C19 . 93.0(4) yes
N3 . Ir1 . C32 . 160.9(5) yes
Cl1 . Ir1 . C32 . 100.8(5) yes
C19 . Ir1 . C32 . 114.6(5) yes
N3 . Ir1 . C33 . 134.2(7) yes
Cl1 . Ir1 . C33 . 138.8(7) yes
C19 . Ir1 . C33 . 98.4(6) yes
C32 . Ir1 . C33 . 38.8(8) yes
N3 . Ir1 . C34 . 99.9(6) yes
Cl1 . Ir1 . C34 . 153.2(4) yes
C19 . Ir1 . C34 . 113.6(6) yes
C32 . Ir1 . C34 . 65.9(7) yes
C33 . Ir1 . C34 . 37.9(7) yes
N3 . Ir1 . C35 . 96.4(5) yes
Cl1 . Ir1 . C35 . 116.0(5) yes
C19 . Ir1 . C35 . 150.9(6) yes
C32 . Ir1 . C35 . 64.5(6) yes
C33 . Ir1 . C35 . 61.9(7) yes
N3 . Ir1 . C36 . 123.2(5) yes
Cl1 . Ir1 . C36 . 90.5(5) yes
C19 . Ir1 . C36 . 154.4(5) yes
C32 . Ir1 . C36 . 40.0(5) yes
C33 . Ir1 . C36 . 63.6(7) yes
C34 . Ir1 . C35 . 37.7(6) yes
C34 . Ir1 . C36 . 64.1(6) yes
C35 . Ir1 . C36 . 37.0(6) yes
Cl2 . Ir2 . N23 . 87.2(4) yes
Cl2 . Ir2 . C140 . 91.7(5) yes
N23 . Ir2 . C140 . 83.0(5) yes
Cl2 . Ir2 . C153 . 140.4(5) yes
N23 . Ir2 . C153 . 131.2(6) yes
C140 . Ir2 . C153 . 100.9(6) yes
Cl2 . Ir2 . C154 . 102.2(5) yes
N23 . Ir2 . C154 . 158.4(6) yes
C140 . Ir2 . C154 . 115.7(6) yes
C153 . Ir2 . C154 . 38.7(7) yes
Cl2 . Ir2 . C155 . 88.6(5) yes
N23 . Ir2 . C155 . 123.3(5) yes
C140 . Ir2 . C155 . 153.7(5) yes
C153 . Ir2 . C155 . 64.1(6) yes
C154 . Ir2 . C155 . 39.1(6) yes
Cl2 . Ir2 . C156 . 111.2(5) yes
N23 . Ir2 . C156 . 94.2(5) yes
C140 . Ir2 . C156 . 156.8(6) yes
C153 . Ir2 . C156 . 63.9(6) yes
C154 . Ir2 . C156 . 64.3(6) yes
Cl2 . Ir2 . C157 . 149.0(5) yes
N23 . Ir2 . C157 . 98.0(5) yes
C140 . Ir2 . C157 . 119.2(6) yes
C153 . Ir2 . C157 . 37.8(6) yes
C154 . Ir2 . C157 . 64.0(6) yes
C155 . Ir2 . C156 . 37.0(5) yes
C155 . Ir2 . C157 . 62.9(7) yes
C156 . Ir2 . C157 . 38.2(6) yes
N33 . Ir3 . Cl3 . 86.9(4) yes
N33 . Ir3 . C101 . 83.4(5) yes
Cl3 . Ir3 . C101 . 97.5(5) yes
N33 . Ir3 . C114 . 102.1(9) yes
Cl3 . Ir3 . C114 . 150.5(6) yes
C101 . Ir3 . C114 . 111.4(8) yes
N33 . Ir3 . C115 . 141.3(9) yes
Cl3 . Ir3 . C115 . 130.8(9) yes
C101 . Ir3 . C115 . 97.6(7) yes
C114 . Ir3 . C115 . 41.5(10) yes
N33 . Ir3 . C116 . 155.5(6) yes
Cl3 . Ir3 . C116 . 94.6(7) yes
C101 . Ir3 . C116 . 120.5(7) yes
C114 . Ir3 . C116 . 65.8(9) yes
C115 . Ir3 . C116 . 38.5(9) yes
N33 . Ir3 . C117 . 118.5(6) yes
Cl3 . Ir3 . C117 . 88.5(5) yes
C101 . Ir3 . C117 . 157.7(7) yes
C114 . Ir3 . C117 . 62.4(8) yes
C115 . Ir3 . C117 . 63.1(7) yes
N33 . Ir3 . C1141 . 93.1(8) yes
Cl3 . Ir3 . C1141 . 114.4(6) yes
C101 . Ir3 . C1141 . 147.8(8) yes
C114 . Ir3 . C1141 . 38.0(9) yes
C115 . Ir3 . C1141 . 65.9(9) yes
C116 . Ir3 . C117 . 37.3(7) yes
C116 . Ir3 . C1141 . 64.0(8) yes
C117 . Ir3 . C1141 . 36.6(8) yes
N43 . Ir4 . Cl4 . 88.6(4) yes
N43 . Ir4 . C60 . 83.5(5) yes
Cl4 . Ir4 . C60 . 93.0(5) yes
N43 . Ir4 . C73 . 124.2(5) yes
Cl4 . Ir4 . C73 . 90.7(5) yes
C60 . Ir4 . C73 . 152.2(6) yes
N43 . Ir4 . C74 . 96.6(5) yes
Cl4 . Ir4 . C74 . 114.3(6) yes
C60 . Ir4 . C74 . 152.7(7) yes
C73 . Ir4 . C74 . 35.7(6) yes
N43 . Ir4 . C75 . 98.8(6) yes
Cl4 . Ir4 . C75 . 149.3(7) yes
C60 . Ir4 . C75 . 117.3(8) yes
C73 . Ir4 . C75 . 60.5(8) yes
C74 . Ir4 . C75 . 35.5(8) yes
N43 . Ir4 . C76 . 132.1(6) yes
Cl4 . Ir4 . C76 . 138.6(5) yes
C60 . Ir4 . C76 . 98.3(7) yes
C73 . Ir4 . C76 . 62.2(7) yes
C74 . Ir4 . C76 . 61.6(7) yes
N43 . Ir4 . C77 . 158.6(5) yes
Cl4 . Ir4 . C77 . 101.6(6) yes
C60 . Ir4 . C77 . 114.4(6) yes
C73 . Ir4 . C77 . 38.1(6) yes
C74 . Ir4 . C77 . 62.1(6) yes
C75 . Ir4 . C76 . 38.3(7) yes
C75 . Ir4 . C77 . 63.1(7) yes
C76 . Ir4 . C77 . 37.9(7) yes
C169 . B1 . C181 . 110.8(14) yes
C169 . B1 . C195 . 103.4(12) yes
C181 . B1 . C195 . 115.8(12) yes
C169 . B1 . C209 . 111.0(12) yes
C181 . B1 . C209 . 105.5(13) yes
C195 . B1 . C209 . 110.5(15) yes
C230 . B2 . C239 . 110.8(12) yes
C230 . B2 . C253 . 111.7(13) yes
C239 . B2 . C253 . 110.1(12) yes
C230 . B2 . C267 . 111.1(12) yes
C239 . B2 . C267 . 108.9(12) yes
C253 . B2 . C267 . 104.1(12) yes
C292 . B3 . C295 . 113.0(12) yes
C292 . B3 . C309 . 103.7(13) yes
C295 . B3 . C309 . 109.7(12) yes
C292 . B3 . C323 . 114.7(11) yes
C295 . B3 . C323 . 101.4(13) yes
C309 . B3 . C323 . 114.6(12) yes
C353 . B4 . C356 . 108.5(11) yes
C353 . B4 . C370 . 109.9(11) yes
C356 . B4 . C370 . 105.7(12) yes
C353 . B4 . C384 . 107.0(13) yes
C356 . B4 . C384 . 113.1(12) yes
C370 . B4 . C384 . 112.6(10) yes
N5 . C6 . C7 . 118.5(14) yes
N5 . C6 . C14 . 120.7(14) yes
C7 . C6 . C14 . 120.7(16) yes
C6 . C7 . C8 . 119.7(17) yes
C6 . C7 . H71 . 119.4 no
C8 . C7 . H71 . 120.9 no
C7 . C8 . C9 . 119.6(16) yes
C7 . C8 . H81 . 119.3 no
C9 . C8 . H81 . 121.1 no
N6 . C9 . C8 . 120(2) yes
N6 . C9 . C13 . 118(2) yes
C8 . C9 . C13 . 121.8(16) yes
C9 . C13 . C14 . 117.7(19) yes
C9 . C13 . H131 . 122.5 no
C14 . C13 . H131 . 119.8 no
C13 . C14 . C6 . 120.4(18) yes
C13 . C14 . H141 . 118.0 no
C6 . C14 . H141 . 121.5 no
N5 . C15 . C16 . 108.7(12) yes
N5 . C15 . H151 . 126.2 no
C16 . C15 . H151 . 125.1 no
N3 . C16 . C15 . 104.8(12) yes
N3 . C16 . C17 . 118.5(13) yes
C15 . C16 . C17 . 136.6(13) yes
C16 . C17 . N2 . 113.4(13) yes
C16 . C17 . H171 . 123.3 no
N2 . C17 . H171 . 123.2 no
N2 . C19 . N1 . 102.1(14) yes
N2 . C19 . Ir1 . 123.6(10) yes
N1 . C19 . Ir1 . 134.3(11) yes
N1 . C21 . C22 . 108.6(15) yes
N1 . C21 . H211 . 127.9 no
C22 . C21 . H211 . 123.5 no
C21 . C22 . N2 . 105.9(14) yes
C21 . C22 . H221 . 127.9 no
N2 . C22 . H221 . 126.3 no
N1 . C23 . C24 . 117.0(15) yes
N1 . C23 . C28 . 121.2(15) yes
C24 . C23 . C28 . 121.7(15) yes
C23 . C24 . C25 . 114.5(17) yes
C23 . C24 . C31 . 123.3(17) yes
C25 . C24 . C31 . 122.2(19) yes
C24 . C25 . C26 . 127(2) yes
C24 . C25 . H251 . 116.4 no
C26 . C25 . H251 . 116.3 no
C25 . C26 . C27 . 114.8(19) yes
C25 . C26 . C30 . 122(3) yes
C27 . C26 . C30 . 123(2) yes
C26 . C27 . C28 . 122.2(19) yes
C26 . C27 . H271 . 118.3 no
C28 . C27 . H271 . 119.4 no
C23 . C28 . C27 . 119.1(18) yes
C23 . C28 . C29 . 121.0(16) yes
C27 . C28 . C29 . 119.6(19) yes
C28 . C29 . H291 . 109.9 no
C28 . C29 . H292 . 110.5 no
H291 . C29 . H292 . 110.6 no
C28 . C29 . H293 . 108.1 no
H291 . C29 . H293 . 108.5 no
H292 . C29 . H293 . 109.2 no
C26 . C30 . H301 . 109.0 no
C26 . C30 . H302 . 112.9 no
H301 . C30 . H302 . 110.8 no
C26 . C30 . H303 . 108.2 no
H301 . C30 . H303 . 105.0 no
H302 . C30 . H303 . 110.5 no
C24 . C31 . H311 . 111.6 no
C24 . C31 . H312 . 114.0 no
H311 . C31 . H312 . 107.9 no
C24 . C31 . H313 . 110.4 no
H311 . C31 . H313 . 105.3 no
H312 . C31 . H313 . 107.2 no
Ir1 . C32 . C33 . 70.2(10) yes
Ir1 . C32 . C36 . 71.9(8) yes
C33 . C32 . C36 . 103.4(14) yes
Ir1 . C32 . C41 . 129.0(13) yes
C33 . C32 . C41 . 129.0(17) yes
C36 . C32 . C41 . 126.8(16) yes
Ir1 . C33 . C32 . 71.0(10) yes
Ir1 . C33 . C34 . 70.7(11) yes
C32 . C33 . C34 . 112.0(16) yes
Ir1 . C33 . C40 . 129.1(16) yes
C32 . C33 . C40 . 125(2) yes
C34 . C33 . C40 . 123(3) yes
Ir1 . C34 . C33 . 71.4(11) yes
Ir1 . C34 . C35 . 73.8(10) yes
C33 . C34 . C35 . 106.4(15) yes
Ir1 . C34 . C39 . 130.2(13) yes
C33 . C34 . C39 . 127(2) yes
C35 . C34 . C39 . 125(2) yes
Ir1 . C35 . C34 . 68.6(9) yes
Ir1 . C35 . C36 . 71.7(8) yes
C34 . C35 . C36 . 110.7(13) yes
Ir1 . C35 . C38 . 122.6(12) yes
C34 . C35 . C38 . 124.8(16) yes
C36 . C35 . C38 . 124.3(17) yes
Ir1 . C36 . C32 . 68.1(8) yes
Ir1 . C36 . C35 . 71.3(8) yes
C32 . C36 . C35 . 107.0(14) yes
Ir1 . C36 . C37 . 125.4(12) yes
C32 . C36 . C37 . 119.6(15) yes
C35 . C36 . C37 . 133.4(14) yes
C36 . C37 . H371 . 107.7 no
C36 . C37 . H372 . 112.4 no
H371 . C37 . H372 . 108.9 no
C36 . C37 . H373 . 110.2 no
H371 . C37 . H373 . 106.9 no
H372 . C37 . H373 . 110.5 no
C35 . C38 . H381 . 110.4 no
C35 . C38 . H382 . 110.4 no
H381 . C38 . H382 . 107.3 no
C35 . C38 . H383 . 111.4 no
H381 . C38 . H383 . 108.1 no
H382 . C38 . H383 . 109.1 no
C34 . C39 . H391 . 104.1 no
C34 . C39 . H392 . 110.0 no
H391 . C39 . H392 . 109.9 no
C34 . C39 . H393 . 108.1 no
H391 . C39 . H393 . 108.2 no
H392 . C39 . H393 . 115.9 no
C33 . C40 . H401 . 113.4 no
C33 . C40 . H402 . 112.8 no
H401 . C40 . H402 . 105.7 no
C33 . C40 . H403 . 112.1 no
H401 . C40 . H403 . 106.9 no
H402 . C40 . H403 . 105.2 no
C32 . C41 . H411 . 108.5 no
C32 . C41 . H412 . 112.9 no
H411 . C41 . H412 . 104.6 no
C32 . C41 . H413 . 113.5 no
H411 . C41 . H413 . 105.2 no
H412 . C41 . H413 . 111.4 no
N45 . C47 . C48 . 118.4(15) yes
N45 . C47 . C55 . 119.5(16) yes
C48 . C47 . C55 . 122.1(16) yes
C47 . C48 . C49 . 119.6(17) yes
C47 . C48 . H481 . 120.4 no
C49 . C48 . H481 . 119.9 no
C48 . C49 . C50 . 117.6(18) yes
C48 . C49 . H491 . 121.9 no
C50 . C49 . H491 . 120.5 no
C49 . C50 . N46 . 117(2) yes
C49 . C50 . C54 . 121.5(17) yes
N46 . C50 . C54 . 121.8(20) yes
C50 . C54 . C55 . 122.4(18) yes
C50 . C54 . H541 . 120.4 no
C55 . C54 . H541 . 117.1 no
C54 . C55 . C47 . 116.7(17) yes
C54 . C55 . H551 . 121.5 no
C47 . C55 . H551 . 121.8 no
N45 . C56 . C57 . 102.4(12) yes
N45 . C56 . H561 . 128.6 no
C57 . C56 . H561 . 129.0 no
N43 . C57 . C56 . 109.4(12) yes
N43 . C57 . C58 . 118.7(12) yes
C56 . C57 . C58 . 131.2(13) yes
C57 . C58 . N42 . 110.0(11) yes
C57 . C58 . H581 . 108.0 no
N42 . C58 . H581 . 111.2 no
C57 . C58 . H582 . 107.3 no
N42 . C58 . H582 . 111.0 no
H581 . C58 . H582 . 109.1 no
N42 . C60 . Ir4 . 120.7(9) yes
N42 . C60 . N41 . 104.2(12) yes
Ir4 . C60 . N41 . 135.1(13) yes
N41 . C62 . C63 . 106.6(13) yes
N41 . C62 . H621 . 125.9 no
C63 . C62 . H621 . 127.4 no
N42 . C63 . C62 . 106.2(14) yes
N42 . C63 . H631 . 125.7 no
C62 . C63 . H631 . 128.1 no
N41 . C64 . C65 . 114.1(20) yes
N41 . C64 . C69 . 116.5(17) yes
C65 . C64 . C69 . 129(2) yes
C64 . C65 . C66 . 113(2) yes
C64 . C65 . C72 . 128.5(20) yes
C66 . C65 . C72 . 118.1(18) yes
C65 . C66 . C67 . 119.5(19) yes
C65 . C66 . H661 . 120.0 no
C67 . C66 . H661 . 120.5 no
C66 . C67 . C68 . 125.7(19) yes
C66 . C67 . C71 . 118(2) yes
C68 . C67 . C71 . 116(2) yes
C67 . C68 . C69 . 115.5(19) yes
C67 . C68 . H681 . 122.5 no
C69 . C68 . H681 . 122.0 no
C68 . C69 . C64 . 116.3(18) yes
C68 . C69 . C70 . 116.9(18) yes
C64 . C69 . C70 . 127(2) yes
C69 . C70 . H701 . 110.8 no
C69 . C70 . H702 . 109.5 no
H701 . C70 . H702 . 107.0 no
C69 . C70 . H703 . 110.2 no
H701 . C70 . H703 . 110.7 no
H702 . C70 . H703 . 108.7 no
C67 . C71 . H711 . 114.6 no
C67 . C71 . H712 . 110.7 no
H711 . C71 . H712 . 102.3 no
C67 . C71 . H713 . 114.6 no
H711 . C71 . H713 . 107.9 no
H712 . C71 . H713 . 105.7 no
C65 . C72 . H721 . 112.0 no
C65 . C72 . H722 . 110.0 no
H721 . C72 . H722 . 105.2 no
C65 . C72 . H723 . 113.4 no
H721 . C72 . H723 . 108.3 no
H722 . C72 . H723 . 107.5 no
Ir4 . C73 . C74 . 70.1(9) yes
Ir4 . C73 . C77 . 67.4(8) yes
C74 . C73 . C77 . 106.4(17) yes
Ir4 . C73 . C82 . 127.4(13) yes
C74 . C73 . C82 . 126.4(17) yes
C77 . C73 . C82 . 127.2(16) yes
Ir4 . C74 . C73 . 74.3(10) yes
Ir4 . C74 . C75 . 72.4(10) yes
C73 . C74 . C75 . 112.0(17) yes
Ir4 . C74 . C81 . 125.1(12) yes
C73 . C74 . C81 . 123.4(20) yes
C75 . C74 . C81 . 124.4(19) yes
Ir4 . C75 . C74 . 72.0(10) yes
Ir4 . C75 . C76 . 70.5(9) yes
C74 . C75 . C76 . 107.8(17) yes
Ir4 . C75 . C80 . 128.2(15) yes
C74 . C75 . C80 . 127(2) yes
C76 . C75 . C80 . 125(2) yes
Ir4 . C76 . C75 . 71.2(10) yes
Ir4 . C76 . C77 . 69.6(10) yes
C75 . C76 . C77 . 106.2(17) yes
Ir4 . C76 . C79 . 129.8(15) yes
C75 . C76 . C79 . 127.2(18) yes
C77 . C76 . C79 . 126.1(19) yes
Ir4 . C77 . C73 . 74.5(8) yes
Ir4 . C77 . C76 . 72.5(11) yes
C73 . C77 . C76 . 107.2(15) yes
Ir4 . C77 . C78 . 131.3(14) yes
C73 . C77 . C78 . 119.1(19) yes
C76 . C77 . C78 . 131.6(19) yes
C77 . C78 . H781 . 108.8 no
C77 . C78 . H782 . 111.7 no
H781 . C78 . H782 . 108.2 no
C77 . C78 . H783 . 110.0 no
H781 . C78 . H783 . 106.5 no
H782 . C78 . H783 . 111.5 no
C76 . C79 . H791 . 109.5 no
C76 . C79 . H792 . 109.9 no
H791 . C79 . H792 . 105.5 no
C76 . C79 . H793 . 113.3 no
H791 . C79 . H793 . 110.5 no
H792 . C79 . H793 . 107.8 no
C75 . C80 . H801 . 109.0 no
C75 . C80 . H802 . 107.6 no
H801 . C80 . H802 . 107.8 no
C75 . C80 . H803 . 110.3 no
H801 . C80 . H803 . 111.5 no
H802 . C80 . H803 . 110.6 no
C74 . C81 . H811 . 111.2 no
C74 . C81 . H812 . 109.8 no
H811 . C81 . H812 . 107.6 no
C74 . C81 . H813 . 112.1 no
H811 . C81 . H813 . 109.3 no
H812 . C81 . H813 . 106.7 no
C73 . C82 . H821 . 109.5 no
C73 . C82 . H822 . 106.7 no
H821 . C82 . H822 . 114.4 no
C73 . C82 . H823 . 104.9 no
H821 . C82 . H823 . 111.7 no
H822 . C82 . H823 . 109.2 no
N35 . C88 . C89 . 120.5(14) yes
N35 . C88 . C96 . 119.1(13) yes
C89 . C88 . C96 . 120.3(15) yes
C88 . C89 . C90 . 120.9(18) yes
C88 . C89 . H891 . 119.8 no
C90 . C89 . H891 . 119.4 no
C89 . C90 . C91 . 117.6(17) yes
C89 . C90 . H901 . 120.9 no
C91 . C90 . H901 . 121.3 no
N36 . C91 . C90 . 118(2) yes
N36 . C91 . C95 . 120(2) yes
C90 . C91 . C95 . 122.6(18) yes
C91 . C95 . C96 . 120(2) yes
C91 . C95 . H951 . 119.8 no
C96 . C95 . H951 . 120.4 no
C95 . C96 . C88 . 118.3(18) yes
C95 . C96 . H961 . 120.1 no
C88 . C96 . H961 . 121.6 no
N35 . C97 . C98 . 105.5(13) yes
N35 . C97 . H971 . 126.8 no
C98 . C97 . H971 . 127.7 no
N33 . C98 . C97 . 108.6(12) yes
N33 . C98 . C99 . 117.3(14) yes
C97 . C98 . C99 . 133.9(15) yes
C98 . C99 . N32 . 112.6(15) yes
C98 . C99 . H991 . 110.1 no
N32 . C99 . H991 . 108.7 no
C98 . C99 . H992 . 109.2 no
N32 . C99 . H992 . 108.5 no
H991 . C99 . H992 . 107.5 no
Ir3 . C101 . N31 . 133.5(11) yes
Ir3 . C101 . N32 . 121.3(11) yes
N31 . C101 . N32 . 105.1(12) yes
N31 . C103 . C104 . 109.9(19) yes
N31 . C103 . H1031 . 123.8 no
C104 . C103 . H1031 . 126.3 no
N32 . C104 . C103 . 105.9(17) yes
N32 . C104 . H1041 . 127.7 no
C103 . C104 . H1041 . 126.4 no
N31 . C105 . C106 . 119.6(16) yes
N31 . C105 . C110 . 122(2) yes
C106 . C105 . C110 . 118(2) yes
C105 . C106 . C107 . 114(2) yes
C105 . C106 . C113 . 116(2) yes
C107 . C106 . C113 . 130(3) yes
C106 . C107 . C108 . 131(3) yes
C106 . C107 . H1071 . 117.1 no
C108 . C107 . H1071 . 111.6 no
C107 . C108 . C109 . 116(3) yes
C107 . C108 . C112 . 132(3) yes
C109 . C108 . C112 . 111(3) yes
C108 . C109 . C110 . 123(3) yes
C108 . C109 . H1091 . 120.0 no
C110 . C109 . H1091 . 117.2 no
C105 . C110 . C109 . 117(3) yes
C105 . C110 . C111 . 119(2) yes
C109 . C110 . C111 . 123(2) yes
C110 . C111 . H1111 . 109.4 no
C110 . C111 . H1112 . 108.7 no
H1111 . C111 . H1112 . 106.6 no
C110 . C111 . H1113 . 111.6 no
H1111 . C111 . H1113 . 113.9 no
H1112 . C111 . H1113 . 106.3 no
C108 . C112 . H1121 . 117.1 no
C108 . C112 . H1122 . 105.7 no
H1121 . C112 . H1122 . 115.7 no
C108 . C112 . H1123 . 102.1 no
H1121 . C112 . H1123 . 111.2 no
H1122 . C112 . H1123 . 103.4 no
C106 . C113 . H1131 . 115.7 no
C106 . C113 . H1132 . 112.9 no
H1131 . C113 . H1132 . 107.8 no
C106 . C113 . H1133 . 112.3 no
H1131 . C113 . H1133 . 104.1 no
H1132 . C113 . H1133 . 102.9 no
Ir3 . C114 . C115 . 69.2(11) yes
Ir3 . C114 . C121 . 129.4(12) yes
C115 . C114 . C121 . 117(3) yes
Ir3 . C114 . C1141 . 73.8(11) yes
C115 . C114 . C1141 . 107(2) yes
C121 . C114 . C1141 . 135(3) yes
C114 . C115 . Ir3 . 69.3(10) yes
C114 . C115 . C116 . 106(2) yes
Ir3 . C115 . C116 . 73.1(9) yes
C114 . C115 . C120 . 124(4) yes
Ir3 . C115 . C120 . 128.5(15) yes
C116 . C115 . C120 . 130(4) yes
Ir3 . C116 . C115 . 68.4(10) yes
Ir3 . C116 . C117 . 71.8(8) yes
C115 . C116 . C117 . 106(2) yes
Ir3 . C116 . C119 . 124.0(12) yes
C115 . C116 . C119 . 122(2) yes
C117 . C116 . C119 . 132(3) yes
Ir3 . C117 . C116 . 70.9(9) yes
Ir3 . C117 . C118 . 126.9(12) yes
C116 . C117 . C118 . 119(2) yes
Ir3 . C117 . C1141 . 71.7(10) yes
C116 . C117 . C1141 . 113(2) yes
C118 . C117 . C1141 . 128(2) yes
C117 . C118 . H1181 . 109.5 no
C117 . C118 . H1182 . 113.7 no
H1181 . C118 . H1182 . 106.4 no
C117 . C118 . H1183 . 112.7 no
H1181 . C118 . H1183 . 105.1 no
H1182 . C118 . H1183 . 109.0 no
C116 . C119 . H1191 . 111.9 no
C116 . C119 . H1192 . 118.6 no
H1191 . C119 . H1192 . 103.4 no
C116 . C119 . H1193 . 114.1 no
H1191 . C119 . H1193 . 99.2 no
H1192 . C119 . H1193 . 107.3 no
C115 . C120 . H1201 . 112.5 no
C115 . C120 . H1202 . 108.5 no
H1201 . C120 . H1202 . 109.7 no
C115 . C120 . H1203 . 108.9 no
H1201 . C120 . H1203 . 110.7 no
H1202 . C120 . H1203 . 106.4 no
C114 . C121 . H1211 . 105.7 no
C114 . C121 . H1212 . 108.7 no
H1211 . C121 . H1212 . 113.7 no
C114 . C121 . H1213 . 107.7 no
H1211 . C121 . H1213 . 110.1 no
H1212 . C121 . H1213 . 110.6 no
N25 . C127 . C128 . 117.4(17) yes
N25 . C127 . C135 . 120.3(16) yes
C128 . C127 . C135 . 122.0(17) yes
C127 . C128 . C129 . 118(2) yes
C127 . C128 . H1281 . 119.3 no
C129 . C128 . H1281 . 122.4 no
C128 . C129 . C130 . 118(3) yes
C128 . C129 . H1291 . 116.6 no
C130 . C129 . H1291 . 125.7 no
N26 . C130 . C129 . 115(4) yes
N26 . C130 . C134 . 121(4) yes
C129 . C130 . C134 . 124(2) yes
C130 . C134 . C135 . 119(2) yes
C130 . C134 . H1341 . 119.9 no
C135 . C134 . H1341 . 121.0 no
C134 . C135 . C127 . 119(2) yes
C134 . C135 . H1351 . 120.3 no
C127 . C135 . H1351 . 120.9 no
N25 . C136 . C137 . 102.2(12) yes
N25 . C136 . H1361 . 129.0 no
C137 . C136 . H1361 . 128.7 no
C136 . C137 . N23 . 107.1(14) yes
C136 . C137 . C138 . 128.9(15) yes
N23 . C137 . C138 . 124.0(12) yes
N22 . C138 . C137 . 106.6(12) yes
N22 . C138 . H1381 . 112.2 no
C137 . C138 . H1381 . 109.2 no
N22 . C138 . H1382 . 111.2 no
C137 . C138 . H1382 . 110.5 no
H1381 . C138 . H1382 . 107.0 no
Ir2 . C140 . N22 . 120.7(10) yes
Ir2 . C140 . N21 . 134.8(13) yes
N22 . C140 . N21 . 104.4(12) yes
N21 . C142 . C143 . 106.9(14) yes
N21 . C142 . H1421 . 123.9 no
C143 . C142 . H1421 . 129.1 no
N22 . C143 . C142 . 105.9(15) yes
N22 . C143 . H1431 . 126.3 no
C142 . C143 . H1431 . 127.8 no
N21 . C144 . C145 . 118.5(18) yes
N21 . C144 . C149 . 116.1(16) yes
C145 . C144 . C149 . 124.7(18) yes
C144 . C145 . C146 . 116.8(20) yes
C144 . C145 . C152 . 125.4(17) yes
C146 . C145 . C152 . 117.7(16) yes
C145 . C146 . C147 . 121.3(18) yes
C145 . C146 . H1461 . 118.7 no
C147 . C146 . H1461 . 119.9 no
C146 . C147 . C148 . 120.1(16) yes
C146 . C147 . C151 . 121.9(20) yes
C148 . C147 . C151 . 118(2) yes
C147 . C148 . C149 . 118.5(16) yes
C147 . C148 . H1481 . 120.8 no
C149 . C148 . H1481 . 120.7 no
C148 . C149 . C144 . 117.8(16) yes
C148 . C149 . C150 . 114.9(16) yes
C144 . C149 . C150 . 127.3(17) yes
C149 . C150 . H1501 . 111.7 no
C149 . C150 . H1502 . 111.2 no
H1501 . C150 . H1502 . 108.9 no
C149 . C150 . H1503 . 109.0 no
H1501 . C150 . H1503 . 108.5 no
H1502 . C150 . H1503 . 107.4 no
C147 . C151 . H1511 . 114.7 no
C147 . C151 . H1512 . 110.9 no
H1511 . C151 . H1512 . 108.2 no
C147 . C151 . H1513 . 109.9 no
H1511 . C151 . H1513 . 107.4 no
H1512 . C151 . H1513 . 105.3 no
C145 . C152 . H1521 . 115.0 no
C145 . C152 . H1522 . 111.8 no
H1521 . C152 . H1522 . 110.0 no
C145 . C152 . H1523 . 108.6 no
H1521 . C152 . H1523 . 105.6 no
H1522 . C152 . H1523 . 105.3 no
Ir2 . C153 . C154 . 68.1(8) yes
Ir2 . C153 . C157 . 67.9(8) yes
C154 . C153 . C157 . 105.1(14) yes
Ir2 . C153 . C162 . 127.4(12) yes
C154 . C153 . C162 . 126.1(17) yes
C157 . C153 . C162 . 128.7(18) yes
Ir2 . C154 . C153 . 73.2(9) yes
Ir2 . C154 . C155 . 72.4(7) yes
C153 . C154 . C155 . 107.6(14) yes
Ir2 . C154 . C161 . 128.1(12) yes
C153 . C154 . C161 . 130.4(18) yes
C155 . C154 . C161 . 121.2(18) yes
Ir2 . C155 . C154 . 68.5(8) yes
Ir2 . C155 . C156 . 71.3(8) yes
C154 . C155 . C156 . 108.3(15) yes
Ir2 . C155 . C160 . 131.0(13) yes
C154 . C155 . C160 . 126.6(14) yes
C156 . C155 . C160 . 124.8(15) yes
Ir2 . C156 . C155 . 71.8(8) yes
Ir2 . C156 . C157 . 68.5(8) yes
C155 . C156 . C157 . 107.1(13) yes
Ir2 . C156 . C159 . 124.8(12) yes
C155 . C156 . C159 . 126.0(16) yes
C157 . C156 . C159 . 126.9(14) yes
Ir2 . C157 . C156 . 73.3(8) yes
Ir2 . C157 . C153 . 74.4(8) yes
C156 . C157 . C153 . 111.4(15) yes
Ir2 . C157 . C158 . 126.9(12) yes
C156 . C157 . C158 . 123.6(13) yes
C153 . C157 . C158 . 124.4(15) yes
C157 . C158 . H1581 . 109.9 no
C157 . C158 . H1582 . 111.1 no
H1581 . C158 . H1582 . 107.6 no
C157 . C158 . H1583 . 110.1 no
H1581 . C158 . H1583 . 108.3 no
H1582 . C158 . H1583 . 109.9 no
C156 . C159 . H1591 . 108.2 no
C156 . C159 . H1592 . 111.4 no
H1591 . C159 . H1592 . 108.6 no
C156 . C159 . H1593 . 110.6 no
H1591 . C159 . H1593 . 107.8 no
H1592 . C159 . H1593 . 110.1 no
C155 . C160 . H1601 . 114.6 no
C155 . C160 . H1602 . 112.0 no
H1601 . C160 . H1602 . 111.0 no
C155 . C160 . H1603 . 108.3 no
H1601 . C160 . H1603 . 106.0 no
H1602 . C160 . H1603 . 104.2 no
C154 . C161 . H1611 . 107.3 no
C154 . C161 . H1612 . 111.9 no
H1611 . C161 . H1612 . 106.6 no
C154 . C161 . H1613 . 111.9 no
H1611 . C161 . H1613 . 106.6 no
H1612 . C161 . H1613 . 112.1 no
C153 . C162 . H1621 . 108.5 no
C153 . C162 . H1622 . 110.5 no
H1621 . C162 . H1622 . 108.3 no
C153 . C162 . H1623 . 109.5 no
H1621 . C162 . H1623 . 108.3 no
H1622 . C162 . H1623 . 111.6 no
F163 . C164 . F165 . 104.5(17) yes
F163 . C164 . F166 . 107(2) yes
F165 . C164 . F166 . 110.0(20) yes
F163 . C164 . C167 . 111.1(18) yes
F165 . C164 . C167 . 109.5(17) yes
F166 . C164 . C167 . 114.7(16) yes
C164 . C167 . C168 . 118.4(16) yes
C164 . C167 . C172 . 121.5(14) yes
C168 . C167 . C172 . 120.1(16) yes
C167 . C168 . C169 . 123.1(16) yes
C167 . C168 . H1681 . 118.5 no
C169 . C168 . H1681 . 118.4 no
B1 . C169 . C168 . 116.2(14) yes
B1 . C169 . C170 . 126.3(14) yes
C168 . C169 . C170 . 117.1(15) yes
C169 . C170 . C171 . 120.2(18) yes
C169 . C170 . H1701 . 120.5 no
C171 . C170 . H1701 . 119.3 no
C170 . C171 . C172 . 122.9(17) yes
C170 . C171 . C173 . 119(2) yes
C172 . C171 . C173 . 118.4(17) yes
C167 . C172 . C171 . 116.5(14) yes
C167 . C172 . H1721 . 120.7 no
C171 . C172 . H1721 . 122.8 no
C171 . C173 . F175 . 125(2) yes
C171 . C173 . F177 . 125(2) yes
F175 . C173 . F177 . 104(4) yes
C171 . C173 . F179 . 107(3) yes
F175 . C173 . F179 . 120(3) yes
F177 . C173 . F179 . 60(4) yes
C171 . C173 . F174 . 113.7(19) yes
C171 . C173 . F176 . 111(2) yes
F174 . C173 . F176 . 111(3) yes
C171 . C173 . F178 . 109.5(18) yes
F174 . C173 . F178 . 126(3) yes
F176 . C173 . F178 . 80(3) yes
C173 . F176 . F178 . 47(2) yes
F176 . F178 . C173 . 53(2) yes
B1 . C181 . C182 . 126.4(14) yes
B1 . C181 . C186 . 121.6(13) yes
C182 . C181 . C186 . 111.1(15) yes
C181 . C182 . C183 . 128.2(16) yes
C181 . C182 . H1821 . 116.9 no
C183 . C182 . H1821 . 114.9 no
C182 . C183 . C184 . 118.5(17) yes
C182 . C183 . C191 . 126.1(18) yes
C184 . C183 . C191 . 114.2(19) yes
C183 . C184 . C185 . 119.7(17) yes
C183 . C184 . H1841 . 121.2 no
C185 . C184 . H1841 . 119.1 no
C184 . C185 . C186 . 119.0(16) yes
C184 . C185 . C187 . 123.7(16) yes
C186 . C185 . C187 . 117.2(14) yes
C181 . C186 . C185 . 122.7(14) yes
C181 . C186 . H1861 . 117.5 no
C185 . C186 . H1861 . 119.8 no
C185 . C187 . F188 . 114.6(13) yes
C185 . C187 . F189 . 109.0(16) yes
F188 . C187 . F189 . 102.2(12) yes
C185 . C187 . F190 . 113.0(13) yes
F188 . C187 . F190 . 111.9(17) yes
F189 . C187 . F190 . 105.2(15) yes
C183 . C191 . F192 . 120(3) yes
C183 . C191 . F193 . 116.7(20) yes
F192 . C191 . F193 . 111(2) yes
C183 . C191 . F194 . 108(2) yes
F192 . C191 . F194 . 103(2) yes
F193 . C191 . F194 . 94(3) yes
B1 . C195 . C196 . 117.4(13) yes
B1 . C195 . C200 . 126.5(14) yes
C196 . C195 . C200 . 113.7(14) yes
C195 . C196 . C197 . 120.6(14) yes
C195 . C196 . H1961 . 119.3 no
C197 . C196 . H1961 . 120.1 no
C196 . C197 . C198 . 120.8(15) yes
C196 . C197 . C205 . 117.2(16) yes
C198 . C197 . C205 . 121.9(16) yes
C197 . C198 . C199 . 118.7(15) yes
C197 . C198 . H1981 . 119.7 no
C199 . C198 . H1981 . 121.6 no
C198 . C199 . C200 . 119.4(16) yes
C198 . C199 . C201 . 118.8(15) yes
C200 . C199 . C201 . 121.7(15) yes
C199 . C200 . C195 . 126.2(14) yes
C199 . C200 . H2001 . 116.8 no
C195 . C200 . H2001 . 116.9 no
C199 . C201 . F2020 . 118.9(19) yes
C199 . C201 . F2030 . 107.3(17) yes
F2020 . C201 . F2030 . 93.8(19) yes
C199 . C201 . F2041 . 118.4(19) yes
F2020 . C201 . F2041 . 116(2) yes
F2030 . C201 . F2041 . 94(2) yes
C199 . C201 . F2021 . 109(2) yes
C199 . C201 . F2031 . 113(3) yes
F2021 . C201 . F2031 . 136(3) yes
C199 . C201 . F2040 . 106(2) yes
F2021 . C201 . F2040 . 90(3) yes
F2031 . C201 . F2040 . 91(3) yes
C197 . C205 . F206 . 113.4(19) yes
C197 . C205 . F207 . 118(2) yes
F206 . C205 . F207 . 93.5(18) yes
C197 . C205 . F208 . 117.6(16) yes
F206 . C205 . F208 . 105(3) yes
F207 . C205 . F208 . 105(2) yes
B1 . C209 . C210 . 120.0(13) yes
B1 . C209 . C214 . 123.5(14) yes
C210 . C209 . C214 . 114.8(13) yes
C209 . C210 . C211 . 121.6(15) yes
C209 . C210 . H2101 . 118.3 no
C211 . C210 . H2101 . 120.0 no
C210 . C211 . C212 . 119.4(19) yes
C210 . C211 . C220 . 120.4(19) yes
C212 . C211 . C220 . 119.9(19) yes
C211 . C212 . C213 . 122.3(20) yes
C211 . C212 . H2121 . 118.1 no
C213 . C212 . H2121 . 119.5 no
C212 . C213 . C214 . 119.7(16) yes
C212 . C213 . C215 . 120.0(18) yes
C214 . C213 . C215 . 120.3(15) yes
C209 . C214 . C213 . 121.6(13) yes
C209 . C214 . H2141 . 120.9 no
C213 . C214 . H2141 . 117.5 no
C213 . C215 . F216 . 111.3(16) yes
C213 . C215 . F217 . 117.0(17) yes
F216 . C215 . F217 . 107.3(18) yes
C213 . C215 . F218 . 110.8(16) yes
F216 . C215 . F218 . 102.7(18) yes
F217 . C215 . F218 . 106.7(17) yes
C211 . C220 . F221 . 110(2) yes
C211 . C220 . F222 . 111(2) yes
F221 . C220 . F222 . 110(2) yes
C211 . C220 . F223 . 109.4(18) yes
F221 . C220 . F223 . 105(2) yes
F222 . C220 . F223 . 112(2) yes
F224 . C225 . F226 . 103.4(19) yes
F224 . C225 . F227 . 109(2) yes
F226 . C225 . F227 . 104(2) yes
F224 . C225 . C228 . 112.5(15) yes
F226 . C225 . C228 . 113.3(15) yes
F227 . C225 . C228 . 114.0(15) yes
C225 . C228 . C229 . 117.7(14) yes
C225 . C228 . C233 . 120.9(12) yes
C229 . C228 . C233 . 121.4(13) yes
C228 . C229 . C230 . 122.1(14) yes
C228 . C229 . H2291 . 119.6 no
C230 . C229 . H2291 . 118.3 no
C229 . C230 . B2 . 118.7(13) yes
C229 . C230 . C231 . 113.2(13) yes
B2 . C230 . C231 . 126.7(14) yes
C230 . C231 . C232 . 125.1(14) yes
C230 . C231 . H2311 . 119.2 no
C232 . C231 . H2311 . 115.6 no
C231 . C232 . C233 . 118.7(13) yes
C231 . C232 . C234 . 122.7(13) yes
C233 . C232 . C234 . 118.5(13) yes
C232 . C233 . C228 . 119.3(13) yes
C232 . C233 . H2331 . 120.5 no
C228 . C233 . H2331 . 120.0 no
C232 . C234 . F235 . 116.1(15) yes
C232 . C234 . F236 . 108.8(16) yes
F235 . C234 . F236 . 104.6(18) yes
C232 . C234 . F237 . 113.4(14) yes
F235 . C234 . F237 . 111.3(16) yes
F236 . C234 . F237 . 101.2(14) yes
B2 . C239 . C240 . 120.1(12) yes
B2 . C239 . C244 . 123.5(12) yes
C240 . C239 . C244 . 116.2(13) yes
C239 . C240 . C241 . 120.5(14) yes
C239 . C240 . H2401 . 119.8 no
C241 . C240 . H2401 . 119.7 no
C240 . C241 . C242 . 122.2(15) yes
C240 . C241 . C249 . 116.9(16) yes
C242 . C241 . C249 . 120.6(15) yes
C241 . C242 . C243 . 118.1(15) yes
C241 . C242 . H2421 . 121.4 no
C243 . C242 . H2421 . 120.5 no
C242 . C243 . C244 . 120.4(13) yes
C242 . C243 . C245 . 119.6(16) yes
C244 . C243 . C245 . 119.9(15) yes
C243 . C244 . C239 . 122.3(13) yes
C243 . C244 . H2441 . 118.4 no
C239 . C244 . H2441 . 119.3 no
C243 . C245 . F246 . 114.3(15) yes
C243 . C245 . F247 . 115.0(16) yes
F246 . C245 . F247 . 107(2) yes
C243 . C245 . F248 . 111.4(16) yes
F246 . C245 . F248 . 99.5(17) yes
F247 . C245 . F248 . 109(2) yes
C241 . C249 . F250 . 117(2) yes
C241 . C249 . F251 . 109.5(18) yes
F250 . C249 . F251 . 95(2) yes
C241 . C249 . F252 . 125(2) yes
F250 . C249 . F252 . 105.3(17) yes
F251 . C249 . F252 . 100(2) yes
B2 . C253 . C254 . 123.8(15) yes
B2 . C253 . C258 . 121.8(13) yes
C254 . C253 . C258 . 114.3(14) yes
C253 . C254 . C255 . 121.7(16) yes
C253 . C254 . H2541 . 119.4 no
C255 . C254 . H2541 . 118.8 no
C254 . C255 . C256 . 117.6(16) yes
C254 . C255 . C263 . 119.9(18) yes
C256 . C255 . C263 . 122.2(17) yes
C255 . C256 . C257 . 122.1(15) yes
C255 . C256 . H2561 . 119.3 no
C257 . C256 . H2561 . 118.5 no
C256 . C257 . C258 . 118.2(19) yes
C256 . C257 . C259 . 120.2(15) yes
C258 . C257 . C259 . 121.0(19) yes
C257 . C258 . C253 . 126.0(16) yes
C257 . C258 . H2581 . 116.7 no
C253 . C258 . H2581 . 117.3 no
C257 . C259 . F260 . 108.2(17) yes
C257 . C259 . F261 . 106.8(19) yes
F260 . C259 . F261 . 108.5(19) yes
C257 . C259 . F262 . 113.9(19) yes
F260 . C259 . F262 . 118(2) yes
F261 . C259 . F262 . 101.0(19) yes
C255 . C263 . F2641 . 118(2) yes
C255 . C263 . F2661 . 114.7(20) yes
F2641 . C263 . F2661 . 109(3) yes
C255 . C263 . F2650 . 107(3) yes
F2641 . C263 . F2650 . 113(3) yes
F2661 . C263 . F2650 . 93(2) yes
C255 . C263 . F2640 . 102(2) yes
C255 . C263 . F2660 . 120(2) yes
F2640 . C263 . F2660 . 95(4) yes
C255 . C263 . F2651 . 117(3) yes
F2640 . C263 . F2651 . 56(3) yes
F2660 . C263 . F2651 . 120(3) yes
B2 . C267 . C268 . 116.0(13) yes
B2 . C267 . C272 . 126.6(13) yes
C268 . C267 . C272 . 115.4(14) yes
C267 . C268 . C269 . 117.8(14) yes
C267 . C268 . H2681 . 121.5 no
C269 . C268 . H2681 . 120.7 no
C268 . C269 . C270 . 125.4(14) yes
C268 . C269 . C277 . 116.8(15) yes
C270 . C269 . C277 . 117.8(14) yes
C269 . C270 . C271 . 115.5(14) yes
C269 . C270 . H2701 . 123.2 no
C271 . C270 . H2701 . 121.1 no
C270 . C271 . C272 . 118.9(15) yes
C270 . C271 . C273 . 115.6(15) yes
C272 . C271 . C273 . 123.6(16) yes
C271 . C272 . C267 . 126.0(15) yes
C271 . C272 . H2721 . 118.7 no
C267 . C272 . H2721 . 115.3 no
C271 . C273 . F274 . 110(2) yes
C271 . C273 . F275 . 115.0(20) yes
F274 . C273 . F275 . 112(3) yes
C271 . C273 . F276 . 108(2) yes
F274 . C273 . F276 . 107(2) yes
F275 . C273 . F276 . 105(2) yes
C269 . C277 . F278 . 116.5(17) yes
C269 . C277 . F280 . 115.1(16) yes
F278 . C277 . F280 . 109(2) yes
C269 . C277 . F282 . 111.3(20) yes
F278 . C277 . F282 . 111(2) yes
F280 . C277 . F282 . 91(2) yes
C269 . C277 . F279 . 110.9(18) yes
C269 . C277 . F281 . 104.9(18) yes
F279 . C277 . F281 . 101(2) yes
C269 . C277 . F283 . 115.4(18) yes
F279 . C277 . F283 . 123(3) yes
F281 . C277 . F283 . 98(3) yes
F284 . C285 . F286 . 110.2(15) yes
F284 . C285 . F287 . 107.0(16) yes
F286 . C285 . F287 . 106.5(17) yes
F284 . C285 . C288 . 110.9(13) yes
F286 . C285 . C288 . 114.4(15) yes
F287 . C285 . C288 . 107.4(13) yes
C285 . C288 . C289 . 119.0(14) yes
C285 . C288 . C293 . 119.1(15) yes
C289 . C288 . C293 . 121.9(12) yes
C288 . C289 . C290 . 117.5(13) yes
C288 . C289 . H2891 . 120.7 no
C290 . C289 . H2891 . 121.8 no
C289 . C290 . C291 . 118.3(13) yes
C289 . C290 . C337 . 120.9(15) yes
C291 . C290 . C337 . 120.7(14) yes
C290 . C291 . C292 . 123.2(13) yes
C290 . C291 . H2911 . 119.0 no
C292 . C291 . H2911 . 117.9 no
B3 . C292 . C291 . 119.5(12) yes
B3 . C292 . C293 . 123.3(12) yes
C291 . C292 . C293 . 116.7(14) yes
C292 . C293 . C288 . 122.3(14) yes
C292 . C293 . H2931 . 119.1 no
C288 . C293 . H2931 . 118.6 no
B3 . C295 . C296 . 126.0(14) yes
B3 . C295 . C300 . 118.0(14) yes
C296 . C295 . C300 . 115.7(15) yes
C295 . C296 . C297 . 121.2(14) yes
C295 . C296 . H2961 . 118.0 no
C297 . C296 . H2961 . 120.8 no
C296 . C297 . C298 . 119.8(15) yes
C296 . C297 . C305 . 115.8(16) yes
C298 . C297 . C305 . 124.3(18) yes
C297 . C298 . C299 . 121.8(16) yes
C297 . C298 . H2981 . 119.9 no
C299 . C298 . H2981 . 118.3 no
C298 . C299 . C300 . 119.0(17) yes
C298 . C299 . C301 . 119.2(18) yes
C300 . C299 . C301 . 121.5(17) yes
C299 . C300 . C295 . 122.3(15) yes
C299 . C300 . H3001 . 119.2 no
C295 . C300 . H3001 . 118.4 no
C299 . C301 . F302 . 110.7(18) yes
C299 . C301 . F303 . 116(3) yes
F302 . C301 . F303 . 107(2) yes
C299 . C301 . F304 . 114.8(16) yes
F302 . C301 . F304 . 99(3) yes
F303 . C301 . F304 . 108.1(16) yes
C297 . C305 . F306 . 115.3(19) yes
C297 . C305 . F307 . 117.6(17) yes
F306 . C305 . F307 . 95(2) yes
C297 . C305 . F308 . 116(2) yes
F306 . C305 . F308 . 96.1(19) yes
F307 . C305 . F308 . 112(2) yes
B3 . C309 . C310 . 124.8(12) yes
B3 . C309 . C314 . 120.6(13) yes
C310 . C309 . C314 . 114.0(12) yes
C309 . C310 . C311 . 123.4(13) yes
C309 . C310 . H3101 . 117.9 no
C311 . C310 . H3101 . 118.7 no
C310 . C311 . C312 . 122.9(16) yes
C310 . C311 . C319 . 117.2(14) yes
C312 . C311 . C319 . 119.7(15) yes
C311 . C312 . C313 . 117.1(14) yes
C311 . C312 . H3121 . 121.3 no
C313 . C312 . H3121 . 121.5 no
C312 . C313 . C314 . 120.5(12) yes
C312 . C313 . C315 . 119.6(14) yes
C314 . C313 . C315 . 119.9(14) yes
C309 . C314 . C313 . 122.0(14) yes
C309 . C314 . H3141 . 117.8 no
C313 . C314 . H3141 . 120.1 no
C313 . C315 . F316 . 112.9(14) yes
C313 . C315 . F317 . 113.1(18) yes
F316 . C315 . F317 . 101.5(16) yes
C313 . C315 . F318 . 115.6(17) yes
F316 . C315 . F318 . 106.9(17) yes
F317 . C315 . F318 . 105.6(14) yes
C311 . C319 . F320 . 111(2) yes
C311 . C319 . F321 . 111.5(16) yes
F320 . C319 . F321 . 105(2) yes
C311 . C319 . F322 . 113.6(20) yes
F320 . C319 . F322 . 111(3) yes
F321 . C319 . F322 . 103(2) yes
B3 . C323 . C324 . 122.1(13) yes
B3 . C323 . C328 . 120.9(13) yes
C324 . C323 . C328 . 116.1(14) yes
C323 . C324 . C325 . 123.2(15) yes
C323 . C324 . H3241 . 119.8 no
C325 . C324 . H3241 . 116.9 no
C324 . C325 . C326 . 121.8(14) yes
C324 . C325 . C333 . 123.1(16) yes
C326 . C325 . C333 . 114.6(14) yes
C325 . C326 . C327 . 116.6(13) yes
C325 . C326 . H3261 . 122.5 no
C327 . C326 . H3261 . 120.9 no
C326 . C327 . C328 . 117.2(14) yes
C326 . C327 . C329 . 113.0(15) yes
C328 . C327 . C329 . 129.1(17) yes
C327 . C328 . C323 . 124.8(15) yes
C327 . C328 . H3281 . 115.3 no
C323 . C328 . H3281 . 119.7 no
C327 . C329 . F330 . 103(2) yes
C327 . C329 . F331 . 115.5(16) yes
F330 . C329 . F331 . 93(2) yes
C327 . C329 . F332 . 124.3(19) yes
F330 . C329 . F332 . 103(2) yes
F331 . C329 . F332 . 111(3) yes
C325 . C333 . F334 . 115.8(19) yes
C325 . C333 . F335 . 114.0(14) yes
F334 . C333 . F335 . 106(2) yes
C325 . C333 . F336 . 117.5(16) yes
F334 . C333 . F336 . 96.2(19) yes
F335 . C333 . F336 . 105(2) yes
C290 . C337 . F338 . 112.0(14) yes
C290 . C337 . F339 . 112.8(18) yes
F338 . C337 . F339 . 103(2) yes
C290 . C337 . F340 . 114(2) yes
F338 . C337 . F340 . 111.2(19) yes
F339 . C337 . F340 . 102.8(14) yes
F345 . C346 . F347 . 76(2) yes
F345 . C346 . F348 . 92(2) yes
F347 . C346 . F348 . 116.5(17) yes
F345 . C346 . C349 . 102(2) yes
F347 . C346 . C349 . 119.2(19) yes
F348 . C346 . C349 . 124.3(18) yes
C346 . C349 . C350 . 115.5(16) yes
C346 . C349 . C354 . 119.2(18) yes
C350 . C349 . C354 . 124.6(17) yes
C349 . C350 . C351 . 116.1(14) yes
C349 . C350 . H3501 . 121.4 no
C351 . C350 . H3501 . 122.5 no
C350 . C351 . C352 . 121.8(17) yes
C350 . C351 . C3511 . 124.4(20) yes
C352 . C351 . C3511 . 113(2) yes
C351 . C352 . C353 . 122.1(17) yes
C351 . C352 . H3521 . 117.6 no
C353 . C352 . H3521 . 120.3 no
B4 . C353 . C352 . 122.9(14) yes
B4 . C353 . C354 . 122.2(14) yes
C352 . C353 . C354 . 114.8(14) yes
C353 . C354 . C349 . 120.4(16) yes
C353 . C354 . H3541 . 119.4 no
C349 . C354 . H3541 . 120.2 no
B4 . C356 . C357 . 126.2(13) yes
B4 . C356 . C361 . 121.3(13) yes
C357 . C356 . C361 . 112.5(14) yes
C356 . C357 . C358 . 124.8(15) yes
C356 . C357 . H3571 . 118.1 no
C358 . C357 . H3571 . 117.0 no
C357 . C358 . C359 . 117.4(16) yes
C357 . C358 . C366 . 120.3(17) yes
C359 . C358 . C366 . 122.3(18) yes
C358 . C359 . C360 . 120(2) yes
C358 . C359 . H3591 . 118.3 no
C360 . C359 . H3591 . 121.3 no
C359 . C360 . C361 . 121.5(20) yes
C359 . C360 . C362 . 113(3) yes
C361 . C360 . C362 . 124(3) yes
C356 . C361 . C360 . 123.4(18) yes
C356 . C361 . H3611 . 119.6 no
C360 . C361 . H3611 . 117.0 no
C360 . C362 . F363 . 96(3) yes
C360 . C362 . F364 . 139(4) yes
F363 . C362 . F364 . 103(3) yes
C360 . C362 . F365 . 108(3) yes
F363 . C362 . F365 . 75(3) yes
F364 . C362 . F365 . 112(3) yes
C358 . C366 . F367 . 112.0(20) yes
C358 . C366 . F368 . 117.0(19) yes
F367 . C366 . F368 . 100.3(19) yes
C358 . C366 . F369 . 114.5(17) yes
F367 . C366 . F369 . 108(2) yes
F368 . C366 . F369 . 104(3) yes
B4 . C370 . C371 . 126.9(12) yes
B4 . C370 . C375 . 117.9(11) yes
C371 . C370 . C375 . 115.0(12) yes
C370 . C371 . C372 . 125.8(13) yes
C370 . C371 . H3711 . 116.5 no
C372 . C371 . H3711 . 117.7 no
C371 . C372 . C373 . 116.6(14) yes
C371 . C372 . C380 . 121.8(14) yes
C373 . C372 . C380 . 119.9(16) yes
C372 . C373 . C374 . 118.8(13) yes
C372 . C373 . H3731 . 118.8 no
C374 . C373 . H3731 . 122.3 no
C373 . C374 . C375 . 120.4(14) yes
C373 . C374 . C376 . 116.7(12) yes
C375 . C374 . C376 . 122.9(14) yes
C370 . C375 . C374 . 122.6(14) yes
C370 . C375 . H3751 . 119.5 no
C374 . C375 . H3751 . 117.9 no
C374 . C376 . F377 . 115.3(14) yes
C374 . C376 . F378 . 113.1(15) yes
F377 . C376 . F378 . 111.2(19) yes
C374 . C376 . F379 . 108.0(14) yes
F377 . C376 . F379 . 107.3(18) yes
F378 . C376 . F379 . 100.7(16) yes
C372 . C380 . F381 . 105.6(17) yes
C372 . C380 . F382 . 118.9(16) yes
F381 . C380 . F382 . 99.8(19) yes
C372 . C380 . F383 . 116.5(19) yes
F381 . C380 . F383 . 98(2) yes
F382 . C380 . F383 . 113.4(19) yes
B4 . C384 . C385 . 119.6(13) yes
B4 . C384 . C396 . 124.8(13) yes
C385 . C384 . C396 . 115.3(15) yes
C384 . C385 . C386 . 121.5(15) yes
C384 . C385 . H3851 . 117.9 no
C386 . C385 . H3851 . 120.6 no
C385 . C386 . C387 . 119.5(16) yes
C385 . C386 . C394 . 118.9(16) yes
C387 . C386 . C394 . 121.6(17) yes
C386 . C387 . F389 . 118(2) yes
C386 . C387 . F391 . 114.4(17) yes
F389 . C387 . F391 . 95(2) yes
C386 . C387 . F393 . 118(2) yes
F389 . C387 . F393 . 106(2) yes
F391 . C387 . F393 . 103(2) yes
C386 . C387 . F388 . 120(2) yes
C386 . C387 . F390 . 116(2) yes
F388 . C387 . F390 . 101(3) yes
C386 . C387 . F392 . 110.8(20) yes
F388 . C387 . F392 . 106(3) yes
F390 . C387 . F392 . 101(3) yes
C386 . C394 . C395 . 118.5(17) yes
C386 . C394 . H3941 . 119.1 no
C395 . C394 . H3941 . 122.3 no
C394 . C395 . C396 . 121.1(17) yes
C394 . C395 . C397 . 118.3(19) yes
C396 . C395 . C397 . 120.6(19) yes
C384 . C396 . C395 . 124.4(15) yes
C384 . C396 . H3961 . 118.8 no
C395 . C396 . H3961 . 116.8 no
C395 . C397 . F399 . 116(3) yes
C395 . C397 . F401 . 101(3) yes
F399 . C397 . F401 . 85(3) yes
C395 . C397 . F403 . 124(2) yes
F399 . C397 . F403 . 117(3) yes
F401 . C397 . F403 . 100(3) yes
C395 . C397 . F398 . 115(3) yes
C395 . C397 . F400 . 123(3) yes
F398 . C397 . F400 . 96(3) yes
C395 . C397 . F402 . 109(3) yes
F398 . C397 . F402 . 116(3) yes
F400 . C397 . F402 . 96(3) yes
Ir3 . C1141 . C114 . 68.2(11) yes
Ir3 . C1141 . C117 . 71.7(11) yes
C114 . C1141 . C117 . 107(3) yes
Ir3 . C1141 . C1142 . 128.0(14) yes
C114 . C1141 . C1142 . 122(3) yes
C117 . C1141 . C1142 . 131(2) yes
C1141 . C1142 . H1143 . 107.1 no
C1141 . C1142 . H1144 . 107.8 no
H1143 . C1142 . H1144 . 112.2 no
C1141 . C1142 . H1145 . 106.2 no
H1143 . C1142 . H1145 . 110.5 no
H1144 . C1142 . H1145 . 112.7 no
C351 . C3511 . F344 . 96(3) yes
C351 . C3511 . F341 . 113(3) yes
F344 . C3511 . F341 . 95(3) yes
C351 . C3511 . F343 . 119(2) yes
F344 . C3511 . F343 . 93(3) yes
F341 . C3511 . F343 . 126(4) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C38 . H382 . N4 . 139.0(12) 0.957 2.485 3.27(3) yes
C41 . H412 . C28 . 167.0(15) 0.943 2.585 3.51(3) yes
C68 . H681 . O31 . 137.1(12) 0.977 2.423 3.21(3) yes
C111 . H1112 . C120 . 161(2) 1.011 2.464 3.44(3) yes
C148 . H1481 . O2 . 136.5(11) 0.967 2.558 3.33(3) yes
C151 . H1513 . O41 1_445 175(2) 0.981 2.473 3.45(3) yes
C244 . H2441 . C229 . 128.9(9) 0.968 2.383 3.08(3) yes
C254 . H2541 . C268 . 131.8(10) 0.967 2.414 3.14(3) yes
C352 . H3521 . C385 . 127.7(9) 0.997 2.497 3.21(3) yes
C357 . H3571 . C375 . 129.0(10) 0.985 2.370 3.09(3) yes
C1142 . H1145 . O2 . 151(2) 0.941 2.535 3.39(3) yes
C120 . H1202 . C111 . 167.1(17) 0.974 2.481 3.44(3) yes


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene, cyclohexane'
####################################################################### 
# 
# 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_global
_database_code_depnum_ccdc_archive 'CCDC 1529842'
_audit_update_record             
;
2017-01-27 deposited with the CCDC.
2017-05-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_global              
;
PROBLEM: Atom F1040           has ADP max/min Ratio .....        8.0 prolat
RESPONSE: anion heavily disordered, prolat ellipse as atomic positions in one CF3 group OCC 0.5 are poorly resolved. Multiple crystals tested. Same pattern of disordered aryl rings was observed for structures with crystals grown from various solvents.
;
_vrf_PLAT213_global_2            
;
PROBLEM: Atom C1070           has ADP max/min Ratio .....        5.9 prolat
RESPONSE: anion heavily disordered, prolat ellipse as atomic positions in one CF3 group OCC 0.5 are poorly resolved. Multiple crystals tested. Same pattern of disordered aryl rings was observed for structures with crystals grown from various solvents.
;
_vrf_PLAT213_global_3            
;
PROBLEM: Atom F1061           has ADP max/min Ratio .....        4.7 prolat
RESPONSE: anion heavily disordered, prolat ellipse as atomic positions in one CF3 group OCC 0.5 are poorly resolved. Multiple crystals tested. Same pattern of disordered aryl rings was observed for structures with crystals grown from various solvents.
;
_vrf_PLAT213_global_4            
;
PROBLEM: Atom F1050           has ADP max/min Ratio .....        4.3 prolat
RESPONSE: anion heavily disordered, prolat ellipse as atomic positions in one CF3 group OCC 0.5 are poorly resolved. Multiple crystals tested. Same pattern of disordered aryl rings was observed for structures with crystals grown from various solvents.
;
_vrf_PLAT213_global_5            
;
PROBLEM: Atom F1041           has ADP max/min Ratio .....        4.8 prolat
RESPONSE: anion heavily disordered, prolat ellipse as atomic positions in one CF3 group OCC 0.5 are poorly resolved. Multiple crystals tested. Same pattern of disordered aryl rings was observed for structures with crystals grown from various solvents.
;
_vrf_PLAT215_global              
;
PROBLEM: Disordered F314      has ADP max/min Ratio .....        4.1 Note
RESPONSE: anion heavily disordered, prolat ellipse as atomic positions in one CF3 group OCC 0.5 are poorly resolved
;
_vrf_PLAT220_global              
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        8.3 Ratio
RESPONSE: anion heavily disordered
;
_vrf_PLAT213_global_6            
;
PROBLEM: Atom F6              has ADP max/min Ratio .....        3.1 prolat
RESPONSE: anion heavily disordered, prolat ellipse as atomic positions in one CF3 group OCC 0.5 are poorly resolved. Multiple crystals tested. Same pattern of disordered aryl rings was observed for structures with crystals grown from various solvents.
;
_vrf_PLAT213_global_7            
;
PROBLEM: Atom F1051           has ADP max/min Ratio .....        3.4 prolat
RESPONSE: anion heavily disordered, prolat ellipse as atomic positions in one CF3 group OCC 0.5 are poorly resolved. Multiple crystals tested. Same pattern of disordered aryl rings was observed for structures with crystals grown from various solvents.
;
_vrf_PLAT213_global_8            
;
PROBLEM: Atom C1071           has ADP max/min Ratio .....        3.8 prolat
RESPONSE: anion heavily disordered, prolat ellipse as atomic positions in one CF3 group OCC 0.5 are poorly resolved. Multiple crystals tested. Same pattern of disordered aryl rings was observed for structures with crystals grown from various solvents.
;
_vrf_PLAT215_global_2            
;
PROBLEM: Disordered F130      has ADP max/min Ratio .....        3.1 Note
RESPONSE: anion heavily disordered, prolat ellipse as atomic positions in one CF3 group OCC 0.5 are poorly resolved
;
_vrf_PLAT220_global_2            
;
PROBLEM: Non-Solvent Resd 1   F   Ueq(max)/Ueq(min) Range        3.5 Ratio
RESPONSE: anion heavily disordered
;
# Added during the CSD deposition process: Friday 27 January 2017 12:51 AM
# end Validation Reply Form

_audit_creation_date             2016-06-21
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'scb_012_cmw_ir_pcf3_0ma_a.res in P2(1)/c'
_chemical_name_systematic        .
_chemical_melting_point          'not measured'

_cell_length_a                   14.703(7)
_cell_length_b                   11.651(6)
_cell_length_c                   39.256(19)
_cell_angle_alpha                90
_cell_angle_beta                 101.48(2)
_cell_angle_gamma                90
_cell_volume                     6590(3)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ir -1.4442 7.9887 27.3049 1.5928 16.7296 8.8655 15.6115 0.4179 5.8338 45.0011
11.4722 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

# Given Formula = C28.50 H23.50 B0.50 Cl0.50 F6 Ir0.50 N2.50 
# Dc =      1.28 Fooo =   3232.00 Mu =     21.36 M =   1268.49
# Found Formula = C32 H23.50 B0.50 Cl0.50 F13.50 Ir0.50 N2.50 
# Dc =      1.65 FOOO =   3232.00 Mu =     21.87 M =   1637.54

_chemical_formula_sum            'C32 H23.50 B0.50 Cl0.50 F13.50 Ir0.50 N2.50'
_chemical_formula_moiety         'C32 H23.50 B0.50 Cl0.50 F13.50 Ir0.50 N2.50'
_chemical_compound_source        SYN
_chemical_formula_weight         818.77


_cell_measurement_reflns_used    9388
_cell_measurement_theta_min      5.163
_cell_measurement_theta_max      50.141
_cell_measurement_temperature    150

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.08
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_max          0.10

_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3232
_exptl_absorpt_coefficient_mu    2.187

# Sheldrick geometric approximatio 0.80 0.84 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.84
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      150
_diffrn_reflns_number            14664
_reflns_number_total             14664
_diffrn_reflns_av_R_equivalents  0.112
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 14664 
# Theoretical number of reflections is about 30245 


_diffrn_reflns_theta_min         1.059
_diffrn_reflns_theta_max         27.489
_diffrn_measured_fraction_theta_max 0.971

_diffrn_reflns_theta_full        26.114
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       50
_reflns_limit_h_min              -18
_reflns_limit_h_max              18
_reflns_limit_k_min              0
_reflns_limit_k_max              15
_reflns_limit_l_min              0
_reflns_limit_l_max              50

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -2.18
_refine_diff_density_max         1.33


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         14622
_refine_ls_number_restraints     179
_refine_ls_number_parameters     467
_oxford_refine_ls_R_factor_ref   0.0968
_refine_ls_wR_factor_ref         0.1244
_refine_ls_goodness_of_fit_ref   0.9485
_refine_ls_shift/su_max          0.0024585
_refine_ls_shift/su_mean         0.0000514


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        14623
_refine_ls_R_factor_all          0.0968
_refine_ls_wR_factor_all         0.1245

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                9027
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_gt          0.1083

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² +24.94P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
F4 F 0.0780(4) 1.3096(5) 0.6384(3) 0.1755 1.0000 Uani . . . . . .
F5 F 0.0898(6) 1.2823(7) 0.6893(2) 0.2185 1.0000 Uani . . . . . .
F6 F -0.0096(4) 1.3939(5) 0.6632(3) 0.2115 1.0000 Uani . . . . . .
F1 F 0.7859(11) 1.2347(11) 0.2627(3) 0.1294 0.5000 Uani . . . 5 1 .
F2 F 0.9238(13) 1.1534(13) 0.2737(5) 0.1626 0.5000 Uani . . . 5 1 .
F3 F 0.8808(8) 1.2683(7) 0.3088(3) 0.0896 0.5000 Uani . . . 5 1 .
F11 F 0.8104(15) 1.2593(12) 0.2791(8) 0.2291 0.5000 Uani . . . 5 2 .
F12 F 0.9042(11) 1.1659(11) 0.2655(3) 0.0937 0.5000 Uani . . . 5 2 .
F13 F 0.9363(14) 1.2336(16) 0.3135(4) 0.2025 0.5000 Uani . . . 5 2 .
F301 F -0.4044(9) 0.7983(11) 0.4797(4) 0.1365 0.5000 Uani . U . 3 1 .
F302 F -0.4350(10) 0.6793(10) 0.5201(4) 0.1220 0.5000 Uani . U . 3 1 .
F303 F -0.5252(9) 0.7898(10) 0.4854(3) 0.1161 0.5000 Uani . U . 3 1 .
F304 F -0.5270(14) 1.0186(18) 0.6207(6) 0.2031 0.5000 Uani . U . 3 1 .
F305 F -0.5945(13) 1.079(2) 0.5722(6) 0.2140 0.5000 Uani . U . 3 1 .
F306 F -0.5129(16) 1.175(2) 0.5913(5) 0.2064 0.5000 Uani . U . 3 1 .
F311 F -0.3965(13) 0.7326(14) 0.4990(5) 0.1890 0.5000 Uani . U . 3 2 .
F312 F -0.4989(13) 0.7135(13) 0.5346(4) 0.1861 0.5000 Uani . U . 3 2 .
F313 F -0.5461(12) 0.8266(13) 0.4983(4) 0.1848 0.5000 Uani . U . 3 2 .
F314 F -0.5864(7) 1.0253(10) 0.6024(5) 0.1523 0.5000 Uani . U . 3 2 .
F315 F -0.4976(10) 1.1763(15) 0.6082(5) 0.1567 0.5000 Uani . U . 3 2 .
F316 F -0.4605(9) 1.0554(13) 0.6395(5) 0.1634 0.5000 Uani . U . 3 2 .
C301 C -0.2830(9) 0.9802(8) 0.5667(3) 0.0372 0.5000 Uani D U . 3 1 .
C302 C -0.3165(7) 0.8990(8) 0.5396(3) 0.0375 0.5000 Uani D U . 3 1 .
C303 C -0.4106(8) 0.8701(10) 0.5307(3) 0.0584 0.5000 Uani D U . 3 1 .
C304 C -0.4757(10) 0.9195(10) 0.5476(3) 0.0561 0.5000 Uani D U . 3 1 .
C305 C -0.4435(9) 0.9977(11) 0.5735(4) 0.0639 0.5000 Uani D U . 3 1 .
C306 C -0.3514(9) 1.0251(7) 0.5818(3) 0.0404 0.5000 Uani D U . 3 1 .
C307 C -0.4421(9) 0.7847(10) 0.5013(3) 0.0647 0.5000 Uani D U . 3 1 .
C308 C -0.5114(10) 1.0493(12) 0.5921(4) 0.0740 0.5000 Uani D U . 3 1 .
C311 C -0.2965(8) 1.0086(9) 0.5672(3) 0.0412 0.5000 Uani D U . 3 2 .
C312 C -0.3388(8) 0.9237(10) 0.5452(3) 0.0493 0.5000 Uani D U . 3 2 .
C313 C -0.4302(10) 0.8893(10) 0.5434(3) 0.0547 0.5000 Uani D U . 3 2 .
C314 C -0.4825(9) 0.9419(13) 0.5650(4) 0.0680 0.5000 Uani D U . 3 2 .
C315 C -0.4445(10) 1.0270(11) 0.5873(4) 0.0793 0.5000 Uani D U . 3 2 .
C316 C -0.3519(8) 1.0616(9) 0.5887(3) 0.0521 0.5000 Uani D U . 3 2 .
C317 C -0.4676(11) 0.7980(13) 0.5191(4) 0.0858 0.5000 Uani D . . 3 2 .
C318 C -0.4904(12) 1.0948(15) 0.6142(4) 0.0912 0.5000 Uani D U . 3 2 .
C24 C 0.5508(5) 0.3408(6) 0.3019(2) 0.0670 1.0000 Uani . . . . . .
C25 C 0.6134(6) 0.3269(6) 0.3355(2) 0.0848 1.0000 Uani . . . . . .
C26 C 0.6919(5) 0.3971(7) 0.3362(2) 0.0706 1.0000 Uani . . . . . .
C27 C 0.6841(5) 0.4478(6) 0.3028(2) 0.0629 1.0000 Uani . . . . . .
N5 N 0.7072(3) 0.8104(4) 0.34792(12) 0.0437 1.0000 Uani . . . . . .
C29 C 0.4627(6) 0.2783(7) 0.2880(2) 0.0992 1.0000 Uani . . . . . .
C30 C 0.5997(9) 0.2477(9) 0.3642(3) 0.1456 1.0000 Uani . . . . . .
C31 C 0.7773(6) 0.4033(10) 0.3654(3) 0.1269 1.0000 Uani . . . . . .
C32 C 0.7542(5) 0.5248(7) 0.2925(2) 0.0872 1.0000 Uani . . . . . .
C41 C -0.1403(4) 1.0775(5) 0.61207(15) 0.0427 1.0000 Uani . . . . . .
C42 C -0.0768(4) 1.1669(6) 0.6202(2) 0.0602 1.0000 Uani . . . . . .
C43 C -0.0410(4) 1.2026(6) 0.6538(2) 0.0737 1.0000 Uani . . . . . .
C44 C -0.0689(5) 1.1529(7) 0.6815(2) 0.0787 1.0000 Uani . . . . . .
C45 C -0.1311(5) 1.0644(7) 0.67485(17) 0.0631 1.0000 Uani . . . . . .
C46 C -0.1659(4) 1.0276(5) 0.64100(16) 0.0487 1.0000 Uani . . . . . .
C47 C 0.0254(6) 1.3008(8) 0.6596(3) 0.1213 1.0000 Uani . . . . . .
C48 C -0.1636(8) 1.0093(9) 0.7044(2) 0.0997 1.0000 Uani . . . . . .
C6 C 0.8274(5) 0.9541(6) 0.35116(18) 0.0571 1.0000 Uani . . . . . .
C7 C 0.8638(5) 1.0464(6) 0.3366(2) 0.0670 1.0000 Uani . . . . . .
C8 C 0.7157(4) 0.7792(5) 0.38158(16) 0.0499 1.0000 Uani . . . . . .
C9 C 0.6683(4) 0.6795(5) 0.38051(15) 0.0461 1.0000 Uani . . . . . .
C10 C 0.6519(4) 0.6011(6) 0.40798(16) 0.0588 1.0000 Uani . . . . . .
C11 C 0.5068(4) 0.5235(5) 0.37040(16) 0.0480 1.0000 Uani . . . . . .
C12 C 0.5004(5) 0.5639(7) 0.42635(18) 0.0737 1.0000 Uani . . . . . .
C13 C 0.4165(5) 0.5270(7) 0.41006(19) 0.0758 1.0000 Uani . . . . . .
C23 C 0.5996(4) 0.4121(5) 0.28158(17) 0.0554 1.0000 Uani . . . . . .
N4 N 0.6574(3) 0.7355(4) 0.32619(12) 0.0444 1.0000 Uani . . . . . .
Cl1 Cl 0.45246(10) 0.61526(13) 0.29080(4) 0.0468 1.0000 Uani . . . . . .
C28 C 0.5641(6) 0.4421(7) 0.24416(19) 0.0817 1.0000 Uani . . . . . .
N1 N 0.4207(3) 0.5022(5) 0.37612(13) 0.0573 1.0000 Uani . . . . . .
N2 N 0.5555(3) 0.5624(5) 0.40164(12) 0.0528 1.0000 Uani . . . . . .
N3 N 0.6338(3) 0.6558(4) 0.34638(11) 0.0405 1.0000 Uani . . . . . .
C15 C 0.2842(5) 0.5604(6) 0.33298(19) 0.0638 1.0000 Uani . . . . . .
B1 B -0.1790(5) 1.0297(6) 0.57265(18) 0.0439 1.0000 Uani . . . . . .
C1 C 0.8614(8) 1.1862(7) 0.2892(2) 0.0932 1.0000 Uani . . . . . .
C2 C 0.8201(5) 1.0882(5) 0.30536(19) 0.0635 1.0000 Uani . . . . . .
C3 C 0.7387(6) 1.0399(7) 0.2878(2) 0.0848 1.0000 Uani . . . . . .
C4 C 0.7015(5) 0.9480(7) 0.3023(2) 0.0767 1.0000 Uani . . . . . .
C5 C 0.7461(4) 0.9072(5) 0.33339(16) 0.0473 1.0000 Uani . . . . . .
C14 C 0.3376(4) 0.4718(6) 0.35086(18) 0.0611 1.0000 Uani . . . . . .
C16 C 0.2066(5) 0.5297(7) 0.3090(2) 0.0806 1.0000 Uani . . . . . .
C17 C 0.1791(5) 0.4192(8) 0.3021(2) 0.0897 1.0000 Uani . . . . . .
C19 C 0.3098(5) 0.3607(7) 0.3471(2) 0.0827 1.0000 Uani . . . . . .
C22 C 0.3570(7) 0.2666(8) 0.3710(3) 0.1231 1.0000 Uani . . . . . .
C18 C 0.2304(6) 0.3371(8) 0.3222(2) 0.1046 1.0000 Uani . . . . . .
Ir1 Ir 0.569178(15) 0.50412(2) 0.328232(6) 0.0422 1.0000 Uani . . . . . .
C20 C 0.3057(6) 0.6829(7) 0.3415(2) 0.0851 1.0000 Uani . . . . . .
C21 C 0.0937(7) 0.3910(10) 0.2748(3) 0.1446 1.0000 Uani . . . . . .
F103 F -0.0109(10) 0.6669(9) 0.6320(3) 0.1414 0.5000 Uani . . . 1 1 .
C104 C -0.0742(9) 0.7089(11) 0.5407(3) 0.0558 0.5000 Uani D U . 1 1 .
F102 F 0.0114(9) 0.5617(11) 0.5927(4) 0.1409 0.5000 Uani . . . 1 1 .
F202 F -0.3374(8) 1.3517(13) 0.4723(3) 0.1399 0.5000 Uani . . . 2 1 .
C102 C -0.1292(9) 0.9008(11) 0.5279(3) 0.0516 0.5000 Uani D U . 1 1 .
C208 C -0.2833(10) 1.3987(11) 0.5005(3) 0.0605 0.5000 Uani D U . 2 1 .
C101 C -0.1305(7) 0.9224(10) 0.5627(3) 0.0364 0.5000 Uani D U . 1 1 .
F205 F 0.0622(7) 1.3802(10) 0.5111(4) 0.1313 0.5000 Uani D U . 2 1 .
F206 F 0.1020(7) 1.3078(12) 0.5606(4) 0.1434 0.5000 Uani D U . 2 1 .
C105 C -0.0719(11) 0.7288(11) 0.5752(3) 0.0502 0.5000 Uani D U . 1 1 .
F201 F -0.3393(15) 1.4227(17) 0.5103(7) 0.2226 0.5000 Uani . . . 2 1 .
C201 C -0.1637(8) 1.1470(9) 0.5486(2) 0.0355 0.5000 Uani D U . 2 1 .
C106 C -0.1016(7) 0.8332(12) 0.5859(3) 0.0453 0.5000 Uani D U . 1 1 .
F204 F 0.0946(6) 1.2151(9) 0.5151(4) 0.1167 0.5000 Uani D U . 2 1 .
F101 F -0.1326(10) 0.5787(9) 0.6049(3) 0.1053 0.5000 Uani . . . 1 1 .
C206 C -0.2307(7) 1.2125(9) 0.5348(2) 0.0350 0.5000 Uani D U . 2 1 .
C205 C -0.2100(10) 1.3146(14) 0.5173(3) 0.0536 0.5000 Uani D U . 2 1 .
C207 C 0.0506(13) 1.302(2) 0.5275(4) 0.1284 0.5000 Uani D U . 2 1 .
F203 F -0.2239(18) 1.4936(14) 0.4963(7) 0.2484 0.5000 Uani . . . 2 1 .
C108 C -0.0521(11) 0.6310(14) 0.6004(4) 0.0669 0.5000 Uani D . . 1 1 .
C203 C -0.0499(8) 1.2705(9) 0.5299(2) 0.0460 0.5000 Uani D U . 2 1 .
C202 C -0.0713(7) 1.1740(9) 0.5462(2) 0.0427 0.5000 Uani D U . 2 1 .
C103 C -0.1024(9) 0.7989(11) 0.5177(3) 0.0555 0.5000 Uani D U . 1 1 .
C204 C -0.1192(8) 1.3442(10) 0.5149(2) 0.0533 0.5000 Uani D U . 2 1 .
F113 F -0.1812(11) 0.5748(12) 0.5831(7) 0.2426 0.5000 Uani . . . 1 2 .
C215 C -0.2185(8) 1.2900(19) 0.5095(5) 0.0676 0.5000 Uani D U . 2 2 .
C213 C -0.1818(6) 1.1325(11) 0.4776(3) 0.0478 0.5000 Uani D U . 2 2 .
F111 F -0.0835(16) 0.5947(13) 0.6294(5) 0.1916 0.5000 Uani . . . 1 2 .
F214 F -0.2404(11) 1.0329(15) 0.4274(3) 0.1697 0.5000 Uani D U . 2 2 .
F213 F -0.2219(13) 1.4591(10) 0.5404(4) 0.1694 0.5000 Uani . . . 2 2 .
F114 F 0.1440(6) 0.9000(9) 0.5328(2) 0.0872 0.5000 Uani D U . 1 2 .
F116 F 0.1898(6) 0.7574(9) 0.5625(2) 0.1012 0.5000 Uani D U . 1 2 .
C212 C -0.1667(5) 1.0657(10) 0.5066(3) 0.0412 0.5000 Uani D U . 2 2 .
F215 F -0.1484(13) 1.1547(13) 0.4216(3) 0.1503 0.5000 Uani D U . 2 2 .
C214 C -0.2072(6) 1.2468(11) 0.4786(3) 0.0553 0.5000 Uani D U . 2 2 .
F211 F -0.3436(10) 1.4179(11) 0.5203(3) 0.0810 0.5000 Uani . . . 2 2 .
F212 F -0.2658(7) 1.4687(9) 0.4830(3) 0.0962 0.5000 Uani . . . 2 2 .
C118 C -0.0961(11) 0.6009(15) 0.5959(3) 0.1118 0.5000 Uani D . . 1 2 .
C218 C -0.2457(7) 1.4071(16) 0.5127(4) 0.0801 0.5000 Uani D U . 2 2 .
C217 C -0.1701(9) 1.083(2) 0.4437(5) 0.1447 0.5000 Uani D U . 2 2 .
C216 C -0.2050(6) 1.2288(10) 0.5391(3) 0.0396 0.5000 Uani D U . 2 2 .
F216 F -0.1088(11) 1.0153(13) 0.4432(3) 0.1528 0.5000 Uani D U . 2 2 .
C112 C -0.0172(7) 0.9268(11) 0.5664(2) 0.0459 0.5000 Uani D U . 1 2 .
C114 C 0.0186(9) 0.7308(12) 0.5790(2) 0.0567 0.5000 Uani D U . 1 2 .
C115 C -0.0686(10) 0.7132(12) 0.5858(2) 0.0506 0.5000 Uani D U . 1 2 .
C116 C -0.1285(9) 0.8051(11) 0.5822(2) 0.0468 0.5000 Uani D U . 1 2 .
F115 F 0.1987(7) 0.9085(12) 0.5883(3) 0.1113 0.5000 Uani D U . 1 2 .
C117 C 0.1407(13) 0.8588(19) 0.5624(3) 0.0976 0.5000 Uani D U . 1 2 .
C111 C -0.1069(7) 0.9123(11) 0.5727(2) 0.0341 0.5000 Uani D U . 1 2 .
F112 F -0.0506(10) 0.5199(8) 0.5861(4) 0.1337 0.5000 Uani . . . 1 2 .
C113 C 0.0458(8) 0.8352(11) 0.5697(2) 0.0496 0.5000 Uani D U . 1 2 .
C211 C -0.1774(5) 1.1051(9) 0.5388(3) 0.0372 0.5000 Uani D U . 2 2 .
F130 F -0.1298(10) 1.0742(14) 0.7326(2) 0.1343 0.5000 Uani . . . 4 1 .
F131 F -0.2095(15) 1.0802(13) 0.7226(4) 0.1809 0.5000 Uani . . . 4 2 .
F140 F -0.2473(11) 0.9368(12) 0.6943(3) 0.1424 0.5000 Uani . . . 4 1 .
F141 F -0.2447(8) 0.9969(11) 0.6989(3) 0.1036 0.5000 Uani . . . 4 2 .
F150 F -0.1232(10) 0.9229(11) 0.7113(3) 0.1133 0.5000 Uani . . . 4 1 .
F151 F -0.1101(12) 0.934(3) 0.7249(5) 0.2331 0.5000 Uani . . . 4 2 .
H291 H 0.4126 0.3317 0.2806 0.1469 1.0000 Uiso R . . . . .
H292 H 0.4478 0.2296 0.3059 0.1470 1.0000 Uiso R . . . . .
H293 H 0.4699 0.2326 0.2683 0.1470 1.0000 Uiso R . . . . .
H302 H 0.6066 0.2895 0.3857 0.2149 1.0000 Uiso R . . . . .
H301 H 0.5388 0.2152 0.3585 0.2149 1.0000 Uiso R . . . . .
H303 H 0.6453 0.1876 0.3668 0.2149 1.0000 Uiso R . . . . .
H312 H 0.7976 0.4818 0.3685 0.1910 1.0000 Uiso R . . . . .
H311 H 0.7610 0.3756 0.3867 0.1909 1.0000 Uiso R . . . . .
H313 H 0.8257 0.3570 0.3597 0.1911 1.0000 Uiso R . . . . .
H321 H 0.7246 0.5719 0.2730 0.1300 1.0000 Uiso R . . . . .
H323 H 0.7787 0.5738 0.3117 0.1301 1.0000 Uiso R . . . . .
H322 H 0.8029 0.4798 0.2860 0.1301 1.0000 Uiso R . . . . .
H421 H -0.0587 1.2047 0.6020 0.0720 1.0000 Uiso R . . . . .
H441 H -0.0460 1.1779 0.7038 0.0930 1.0000 Uiso R . . . . .
H461 H -0.2091 0.9686 0.6374 0.0576 1.0000 Uiso R . . . . .
H61 H 0.8570 0.9235 0.3723 0.0679 1.0000 Uiso R . . . . .
H71 H 0.9183 1.0801 0.3482 0.0802 1.0000 Uiso R . . . . .
H81 H 0.7470 0.8171 0.4008 0.0599 1.0000 Uiso R . . . . .
H101 H 0.6648 0.6413 0.4298 0.0707 1.0000 Uiso R . . . . .
H102 H 0.6937 0.5351 0.4094 0.0711 1.0000 Uiso R . . . . .
H121 H 0.5193 0.5865 0.4492 0.0879 1.0000 Uiso R . . . . .
H131 H 0.3638 0.5196 0.4198 0.0898 1.0000 Uiso R . . . . .
H283 H 0.6089 0.4891 0.2359 0.1220 1.0000 Uiso R . . . . .
H282 H 0.5070 0.4834 0.2418 0.1220 1.0000 Uiso R . . . . .
H281 H 0.5538 0.3741 0.2306 0.1220 1.0000 Uiso R . . . . .
H31 H 0.7096 1.0699 0.2667 0.1010 1.0000 Uiso R . . . . .
H41 H 0.6467 0.9141 0.2907 0.0930 1.0000 Uiso R . . . . .
H3161 H -0.3256 1.1186 0.6046 0.0640 0.5000 Uiso R . . 3 2 .
H161 H 0.1708 0.5880 0.2965 0.0968 1.0000 Uiso R . . . . .
H3141 H -0.5438 0.9241 0.5644 0.0791 0.5000 Uiso R . . 3 2 .
H223 H 0.3521 0.1955 0.3592 0.1879 1.0000 Uiso R . . . . .
H222 H 0.3273 0.2606 0.3909 0.1879 1.0000 Uiso R . . . . .
H221 H 0.4209 0.2858 0.3792 0.1879 1.0000 Uiso R . . . . .
H3061 H -0.3347 1.0816 0.5982 0.0470 0.5000 Uiso R . . 3 1 .
H3041 H -0.5372 0.8990 0.5423 0.0621 0.5000 Uiso R . . 3 1 .
H181 H 0.2118 0.2607 0.3189 0.1249 1.0000 Uiso R . . . . .
H202 H 0.2847 0.7294 0.3215 0.1270 1.0000 Uiso R . . . . .
H201 H 0.2767 0.7069 0.3599 0.1270 1.0000 Uiso R . . . . .
H203 H 0.3716 0.6922 0.3485 0.1269 1.0000 Uiso R . . . . .
H212 H 0.0950 0.3106 0.2690 0.2149 1.0000 Uiso R . . . . .
H211 H 0.0394 0.4067 0.2836 0.2150 1.0000 Uiso R . . . . .
H213 H 0.0937 0.4353 0.2541 0.2150 1.0000 Uiso R . . . . .
H3021 H -0.2756 0.8637 0.5273 0.0450 0.5000 Uiso R . . 3 1 .
H1041 H -0.0563 0.6375 0.5338 0.0648 0.5000 Uiso R . . 1 1 .
H2121 H -0.1499 0.9727 0.5090 0.0560 0.5000 Uiso R . . 1 1 .
H1061 H -0.1001 0.8436 0.6093 0.0509 0.5000 Uiso R . . 1 1 .
H2061 H -0.2919 1.1966 0.5359 0.0429 0.5000 Uiso R . . 2 1 .
H2021 H -0.0235 1.1242 0.5557 0.0519 0.5000 Uiso R . . 2 1 .
H2041 H -0.1067 1.4112 0.5042 0.0639 0.5000 Uiso R . . 2 1 .
H2122 H -0.1484 0.9868 0.5045 0.0490 0.5000 Uiso R . . 2 2 .
H2161 H -0.2127 1.2611 0.5598 0.0500 0.5000 Uiso R . . 2 2 .
H1121 H 0.0005 0.9986 0.5599 0.0539 0.5000 Uiso R . . 1 2 .
H1141 H 0.0597 0.6690 0.5808 0.0720 0.5000 Uiso R . . 1 2 .
H1161 H -0.1881 0.7916 0.5867 0.0521 0.5000 Uiso R . . 1 2 .
H3121 H -0.3035 0.8875 0.5313 0.0531 0.5000 Uiso R . . 3 2 .
H2141 H -0.2162 1.2931 0.4593 0.0661 0.5000 Uiso R . . 2 2 .
F1060 F -0.1986(18) 0.791(3) 0.4666(6) 0.2799 0.2500 Uani D U . 6 1 .
F1061 F -0.1708(16) 0.7086(16) 0.4644(4) 0.1176 0.2500 Uani D U . 6 2 .
C1070 C -0.1116(18) 0.793(2) 0.4788(3) 0.2827 0.2500 Uani D U . 6 1 .
C1071 C -0.0969(16) 0.7643(15) 0.4822(3) 0.1152 0.2500 Uani D U . 6 2 .
F1050 F -0.1221(19) 0.680(2) 0.4639(5) 0.2814 0.2500 Uani D U . 6 1 .
F1051 F -0.0321(17) 0.7017(19) 0.4713(5) 0.1216 0.2500 Uani D U . 6 2 .
F1040 F -0.0360(17) 0.791(2) 0.4673(6) 0.2868 0.2500 Uani D U . 6 1 .
F1041 F -0.0976(16) 0.8515(14) 0.4597(4) 0.1204 0.2500 Uani D U . 6 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.19939(4)

loop_
_oxford_twin_element_scale_factors
0.99976(16)
0.00024(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
F4 . C47 . 1.249(13) yes
F5 . C47 . 1.364(12) yes
F6 . C47 . 1.220(9) yes
F1 . C1 . 1.474(16) yes
F2 . C1 . 1.259(17) yes
F3 . C1 . 1.224(12) yes
F11 . C1 . 1.15(2) yes
F12 . C1 . 1.247(16) yes
F13 . C1 . 1.418(16) yes
F301 . C307 . 1.113(17) yes
F302 . C307 . 1.425(16) yes
F303 . C307 . 1.258(16) yes
F304 . C308 . 1.24(2) yes
F305 . F306 . 1.70(3) yes
F305 . C308 . 1.36(2) yes
F306 . C308 . 1.47(3) yes
F311 . C317 . 1.62(3) yes
F312 . C317 . 1.289(18) yes
F313 . C317 . 1.318(18) yes
F314 . C318 . 1.61(3) yes
F315 . C318 . 0.978(17) yes
F316 . C318 . 1.104(19) yes
C301 . C302 . 1.433(16) yes
C301 . C306 . 1.369(17) yes
C301 . B1 . 1.606(15) yes
C302 . C303 . 1.399(16) yes
C302 . H3021 . 0.940 no
C303 . C304 . 1.391(17) yes
C303 . C307 . 1.524(18) yes
C304 . C305 . 1.38(2) yes
C304 . H3041 . 0.919 no
C305 . C306 . 1.367(18) yes
C305 . C308 . 1.477(19) yes
C306 . H3061 . 0.920 no
C311 . C312 . 1.378(19) yes
C311 . C316 . 1.423(17) yes
C311 . B1 . 1.715(13) yes
C312 . C313 . 1.391(17) yes
C312 . H3121 . 0.926 no
C313 . C314 . 1.394(18) yes
C313 . C317 . 1.46(2) yes
C314 . C315 . 1.37(2) yes
C314 . H3141 . 0.921 no
C315 . C316 . 1.410(18) yes
C315 . C318 . 1.57(2) yes
C316 . H3161 . 0.942 no
C24 . C25 . 1.460(10) yes
C24 . C29 . 1.492(10) yes
C24 . C23 . 1.438(9) yes
C24 . Ir1 . 2.158(7) yes
C25 . C26 . 1.411(11) yes
C25 . C30 . 1.502(12) yes
C25 . Ir1 . 2.167(7) yes
C26 . C27 . 1.422(10) yes
C26 . C31 . 1.523(10) yes
C26 . Ir1 . 2.165(6) yes
C27 . C32 . 1.484(10) yes
C27 . C23 . 1.414(9) yes
C27 . Ir1 . 2.225(7) yes
N5 . C8 . 1.352(7) yes
N5 . N4 . 1.333(6) yes
N5 . C5 . 1.433(7) yes
C29 . H291 . 0.963 no
C29 . H292 . 0.960 no
C29 . H293 . 0.962 no
C30 . H302 . 0.959 no
C30 . H301 . 0.956 no
C30 . H303 . 0.961 no
C31 . H312 . 0.961 no
C31 . H311 . 0.971 no
C31 . H313 . 0.955 no
C32 . H321 . 0.969 no
C32 . H323 . 0.958 no
C32 . H322 . 0.961 no
C41 . C42 . 1.394(8) yes
C41 . C46 . 1.392(8) yes
C41 . B1 . 1.637(9) yes
C42 . C43 . 1.382(10) yes
C42 . H421 . 0.923 no
C43 . C44 . 1.364(11) yes
C43 . C47 . 1.492(11) yes
C44 . C45 . 1.368(10) yes
C44 . H441 . 0.922 no
C45 . C46 . 1.393(8) yes
C45 . C48 . 1.485(11) yes
C46 . H461 . 0.928 no
C48 . F130 . 1.353(12) yes
C48 . F140 . 1.480(17) yes
C48 . F150 . 1.172(14) yes
C48 . F131 . 1.357(14) yes
C48 . F141 . 1.178(13) yes
C48 . F151 . 1.33(2) yes
C6 . C7 . 1.375(9) yes
C6 . C5 . 1.372(8) yes
C6 . H61 . 0.928 no
C7 . C2 . 1.356(10) yes
C7 . H71 . 0.926 no
C8 . C9 . 1.351(8) yes
C8 . H81 . 0.916 no
C9 . C10 . 1.469(8) yes
C9 . N3 . 1.363(7) yes
C10 . N2 . 1.460(7) yes
C10 . H101 . 0.963 no
C10 . H102 . 0.979 no
C11 . N1 . 1.353(7) yes
C11 . N2 . 1.368(7) yes
C11 . Ir1 . 2.058(6) yes
C12 . C13 . 1.342(10) yes
C12 . N2 . 1.383(8) yes
C12 . H121 . 0.924 no
C13 . N1 . 1.377(9) yes
C13 . H131 . 0.935 no
C23 . C28 . 1.499(10) yes
C23 . Ir1 . 2.243(6) yes
N4 . N3 . 1.312(6) yes
Cl1 . Ir1 . 2.4035(16) yes
C28 . H283 . 0.962 no
C28 . H282 . 0.955 no
C28 . H281 . 0.949 no
N1 . C14 . 1.455(8) yes
N3 . Ir1 . 2.064(4) yes
C15 . C14 . 1.398(9) yes
C15 . C16 . 1.375(10) yes
C15 . C20 . 1.485(10) yes
B1 . C101 . 1.528(14) yes
B1 . C201 . 1.701(13) yes
B1 . C201 . 1.701(13) yes
B1 . C111 . 1.730(14) yes
B1 . C101 . 1.528(14) yes
B1 . C211 . 1.598(13) yes
B1 . C111 . 1.730(14) yes
B1 . C211 . 1.598(13) yes
B1 . C101 . 1.528(14) yes
B1 . C201 . 1.701(13) yes
B1 . C201 . 1.701(13) yes
B1 . C111 . 1.730(14) yes
B1 . C101 . 1.528(14) yes
B1 . C211 . 1.598(13) yes
B1 . C111 . 1.730(14) yes
B1 . C211 . 1.598(13) yes
C1 . C2 . 1.492(10) yes
C1 . C2 . 1.492(10) yes
C2 . C3 . 1.377(10) yes
C3 . C4 . 1.377(10) yes
C3 . H31 . 0.921 no
C4 . C5 . 1.354(9) yes
C4 . H41 . 0.930 no
C14 . C19 . 1.357(9) yes
C16 . C17 . 1.360(11) yes
C16 . H161 . 0.937 no
C17 . C18 . 1.366(11) yes
C17 . C21 . 1.517(10) yes
C19 . C22 . 1.518(11) yes
C19 . C18 . 1.394(10) yes
C22 . H223 . 0.945 no
C22 . H222 . 0.969 no
C22 . H221 . 0.958 no
C18 . H181 . 0.933 no
C20 . H202 . 0.955 no
C20 . H201 . 0.953 no
C20 . H203 . 0.960 no
C21 . H212 . 0.964 no
C21 . H211 . 0.948 no
C21 . H213 . 0.962 no
F103 . C108 . 1.336(17) yes
C104 . C105 . 1.369(16) yes
C104 . C103 . 1.390(16) yes
C104 . H1041 . 0.928 no
F102 . C108 . 1.315(17) yes
F202 . C208 . 1.344(16) yes
C102 . C101 . 1.394(15) yes
C102 . C103 . 1.336(16) yes
C102 . H2121 . 1.120 no
C208 . F201 . 1.01(2) yes
C208 . C205 . 1.51(2) yes
C208 . F203 . 1.44(2) yes
C101 . C106 . 1.391(17) yes
F205 . F1050 2_576 1.37(3) yes
F205 . C207 . 1.15(3) yes
F206 . C207 . 1.369(19) yes
C105 . C106 . 1.386(19) yes
C105 . C108 . 1.499(19) yes
C201 . C206 . 1.278(16) yes
C201 . C202 . 1.415(14) yes
C106 . H1061 . 0.922 no
F204 . C207 . 1.343(17) yes
F101 . C108 . 1.372(18) yes
C206 . C205 . 1.437(19) yes
C206 . H2061 . 0.927 no
C205 . C204 . 1.400(18) yes
C207 . C1070 2_576 1.48(3) yes
C207 . C203 . 1.54(2) yes
C203 . C202 . 1.361(14) yes
C203 . C204 . 1.373(16) yes
C202 . H2021 . 0.931 no
C103 . C1070 . 1.507(10) yes
C103 . C1071 . 1.471(10) yes
C204 . H2041 . 0.922 no
F113 . C118 . 1.29(2) yes
C215 . C214 . 1.35(2) yes
C215 . C218 . 1.43(3) yes
C215 . C216 . 1.34(2) yes
C213 . C212 . 1.361(15) yes
C213 . C214 . 1.386(16) yes
C213 . C217 . 1.49(2) yes
F111 . C118 . 1.294(19) yes
F214 . C217 . 1.248(16) yes
F213 . C218 . 1.232(18) yes
F114 . C117 . 1.269(16) yes
F116 . C117 . 1.38(2) yes
C212 . C211 . 1.383(15) yes
C212 . H2122 . 0.966 no
F215 . C217 . 1.29(2) yes
C214 . H2141 . 0.920 no
F211 . C218 . 1.533(17) yes
F212 . C218 . 1.352(19) yes
C118 . C115 . 1.45(2) yes
C118 . F112 . 1.260(17) yes
C217 . F216 . 1.20(2) yes
C216 . C211 . 1.499(16) yes
C216 . H2161 . 0.923 no
C112 . C111 . 1.399(15) yes
C112 . C113 . 1.403(16) yes
C112 . H1121 . 0.928 no
C114 . C115 . 1.376(18) yes
C114 . C113 . 1.353(17) yes
C114 . H1141 . 0.933 no
C115 . C116 . 1.375(18) yes
C116 . C111 . 1.361(18) yes
C116 . H1161 . 0.940 no
F115 . C117 . 1.323(16) yes
C117 . C113 . 1.50(2) yes
F1060 . C1070 . 1.274(10) yes
F1060 . F1050 . 1.731(17) yes
F1061 . C1071 . 1.336(10) yes
C1070 . F1050 . 1.440(10) yes
C1070 . F1040 . 1.280(10) yes
C1071 . F1051 . 1.336(10) yes
C1071 . F1041 . 1.343(10) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F306 . F305 . C308 . 55.9(13) yes
F305 . F306 . C308 . 50.0(12) yes
C302 . C301 . C306 . 113.5(11) yes
C302 . C301 . B1 . 121.5(9) yes
C306 . C301 . B1 . 124.0(10) yes
C301 . C302 . C303 . 121.4(11) yes
C301 . C302 . H3021 . 120.7 no
C303 . C302 . H3021 . 117.9 no
C302 . C303 . C304 . 121.4(12) yes
C302 . C303 . C307 . 118.9(11) yes
C304 . C303 . C307 . 119.7(11) yes
C303 . C304 . C305 . 117.2(13) yes
C303 . C304 . H3041 . 121.6 no
C305 . C304 . H3041 . 121.1 no
C304 . C305 . C306 . 120.6(12) yes
C304 . C305 . C308 . 117.9(14) yes
C306 . C305 . C308 . 121.5(15) yes
C301 . C306 . C305 . 125.9(12) yes
C301 . C306 . H3061 . 117.5 no
C305 . C306 . H3061 . 116.6 no
C303 . C307 . F302 . 101.1(9) yes
C303 . C307 . F303 . 117.7(12) yes
F302 . C307 . F303 . 105.2(12) yes
C303 . C307 . F301 . 111.2(12) yes
F302 . C307 . F301 . 121.3(15) yes
F303 . C307 . F301 . 101.2(13) yes
F306 . C308 . C305 . 113.9(12) yes
F306 . C308 . F305 . 74.2(12) yes
C305 . C308 . F305 . 116.0(15) yes
F306 . C308 . F304 . 107.6(18) yes
C305 . C308 . F304 . 126.5(12) yes
F305 . C308 . F304 . 106.5(15) yes
C312 . C311 . C316 . 116.2(11) yes
C312 . C311 . B1 . 119.9(9) yes
C316 . C311 . B1 . 123.0(10) yes
C311 . C312 . C313 . 123.4(12) yes
C311 . C312 . H3121 . 117.4 no
C313 . C312 . H3121 . 119.3 no
C312 . C313 . C314 . 119.1(13) yes
C312 . C313 . C317 . 118.5(15) yes
C314 . C313 . C317 . 122.4(15) yes
C313 . C314 . C315 . 120.2(14) yes
C313 . C314 . H3141 . 122.7 no
C315 . C314 . H3141 . 117.0 no
C314 . C315 . C316 . 120.0(13) yes
C314 . C315 . C318 . 128.2(15) yes
C316 . C315 . C318 . 111.8(15) yes
C311 . C316 . C315 . 121.0(12) yes
C311 . C316 . H3161 . 119.5 no
C315 . C316 . H3161 . 119.4 no
C313 . C317 . F311 . 117.7(13) yes
C313 . C317 . F313 . 112.9(14) yes
F311 . C317 . F313 . 112.7(16) yes
C313 . C317 . F312 . 111.8(15) yes
F311 . C317 . F312 . 101.3(15) yes
F313 . C317 . F312 . 97.8(15) yes
C315 . C318 . F314 . 91.3(14) yes
C315 . C318 . F316 . 104.4(13) yes
F314 . C318 . F316 . 102.6(16) yes
C315 . C318 . F315 . 111.6(16) yes
F314 . C318 . F315 . 111.8(17) yes
F316 . C318 . F315 . 129(3) yes
C25 . C24 . C29 . 128.4(8) yes
C25 . C24 . C23 . 105.7(6) yes
C29 . C24 . C23 . 125.0(7) yes
C25 . C24 . Ir1 . 70.6(4) yes
C29 . C24 . Ir1 . 128.5(5) yes
C23 . C24 . Ir1 . 74.2(4) yes
C24 . C25 . C26 . 108.7(7) yes
C24 . C25 . C30 . 126.4(9) yes
C26 . C25 . C30 . 124.9(9) yes
C24 . C25 . Ir1 . 69.9(4) yes
C26 . C25 . Ir1 . 70.9(4) yes
C30 . C25 . Ir1 . 127.1(7) yes
C25 . C26 . C27 . 107.8(6) yes
C25 . C26 . C31 . 126.3(8) yes
C27 . C26 . C31 . 125.2(8) yes
C25 . C26 . Ir1 . 71.1(4) yes
C27 . C26 . Ir1 . 73.4(4) yes
C31 . C26 . Ir1 . 128.3(6) yes
C26 . C27 . C32 . 124.8(7) yes
C26 . C27 . C23 . 108.8(6) yes
C32 . C27 . C23 . 126.4(7) yes
C26 . C27 . Ir1 . 68.8(4) yes
C32 . C27 . Ir1 . 125.1(5) yes
C23 . C27 . Ir1 . 72.2(4) yes
C8 . N5 . N4 . 112.4(5) yes
C8 . N5 . C5 . 129.3(5) yes
N4 . N5 . C5 . 118.2(5) yes
C24 . C29 . H291 . 110.6 no
C24 . C29 . H292 . 109.2 no
H291 . C29 . H292 . 109.3 no
C24 . C29 . H293 . 109.6 no
H291 . C29 . H293 . 108.5 no
H292 . C29 . H293 . 109.7 no
C25 . C30 . H302 . 109.9 no
C25 . C30 . H301 . 109.0 no
H302 . C30 . H301 . 109.7 no
C25 . C30 . H303 . 109.4 no
H302 . C30 . H303 . 109.1 no
H301 . C30 . H303 . 109.7 no
C26 . C31 . H312 . 109.2 no
C26 . C31 . H311 . 108.9 no
H312 . C31 . H311 . 109.3 no
C26 . C31 . H313 . 109.7 no
H312 . C31 . H313 . 109.9 no
H311 . C31 . H313 . 109.7 no
C27 . C32 . H321 . 109.3 no
C27 . C32 . H323 . 108.4 no
H321 . C32 . H323 . 108.8 no
C27 . C32 . H322 . 109.6 no
H321 . C32 . H322 . 110.1 no
H323 . C32 . H322 . 110.6 no
C42 . C41 . C46 . 113.7(6) yes
C42 . C41 . B1 . 124.2(6) yes
C46 . C41 . B1 . 122.0(5) yes
C41 . C42 . C43 . 123.7(7) yes
C41 . C42 . H421 . 117.6 no
C43 . C42 . H421 . 118.8 no
C42 . C43 . C44 . 120.9(7) yes
C42 . C43 . C47 . 119.4(9) yes
C44 . C43 . C47 . 119.7(8) yes
C43 . C44 . C45 . 117.7(7) yes
C43 . C44 . H441 . 120.9 no
C45 . C44 . H441 . 121.4 no
C44 . C45 . C46 . 121.2(7) yes
C44 . C45 . C48 . 119.0(7) yes
C46 . C45 . C48 . 119.8(7) yes
C45 . C46 . C41 . 122.8(6) yes
C45 . C46 . H461 . 119.0 no
C41 . C46 . H461 . 118.2 no
C43 . C47 . F5 . 109.4(10) yes
C43 . C47 . F4 . 115.7(8) yes
F5 . C47 . F4 . 99.6(8) yes
C43 . C47 . F6 . 114.9(7) yes
F5 . C47 . F6 . 106.2(9) yes
F4 . C47 . F6 . 109.6(12) yes
C45 . C48 . F130 . 106.0(10) yes
C45 . C48 . F140 . 114.6(8) yes
F130 . C48 . F140 . 133.6(10) yes
C45 . C48 . F150 . 109.0(10) yes
F130 . C48 . F150 . 101.8(13) yes
F140 . C48 . F150 . 85.9(12) yes
C45 . C48 . F131 . 114.7(10) yes
C45 . C48 . F141 . 112.5(10) yes
F131 . C48 . F141 . 65.0(11) yes
C45 . C48 . F151 . 120.8(12) yes
F131 . C48 . F151 . 112.2(15) yes
F141 . C48 . F151 . 118.9(14) yes
C7 . C6 . C5 . 118.2(6) yes
C7 . C6 . H61 . 121.4 no
C5 . C6 . H61 . 120.5 no
C6 . C7 . C2 . 120.2(6) yes
C6 . C7 . H71 . 119.9 no
C2 . C7 . H71 . 120.0 no
N5 . C8 . C9 . 104.7(5) yes
N5 . C8 . H81 . 127.5 no
C9 . C8 . H81 . 127.7 no
C8 . C9 . C10 . 132.1(6) yes
C8 . C9 . N3 . 107.1(5) yes
C10 . C9 . N3 . 120.8(5) yes
C9 . C10 . N2 . 111.2(5) yes
C9 . C10 . H101 . 108.7 no
N2 . C10 . H101 . 108.3 no
C9 . C10 . H102 . 109.7 no
N2 . C10 . H102 . 110.2 no
H101 . C10 . H102 . 108.7 no
N1 . C11 . N2 . 104.6(5) yes
N1 . C11 . Ir1 . 134.0(4) yes
N2 . C11 . Ir1 . 121.3(4) yes
C13 . C12 . N2 . 105.9(6) yes
C13 . C12 . H121 . 128.7 no
N2 . C12 . H121 . 125.4 no
C12 . C13 . N1 . 108.3(6) yes
C12 . C13 . H131 . 126.3 no
N1 . C13 . H131 . 125.3 no
C24 . C23 . C27 . 108.7(6) yes
C24 . C23 . C28 . 124.2(6) yes
C27 . C23 . C28 . 127.1(7) yes
C24 . C23 . Ir1 . 67.7(4) yes
C27 . C23 . Ir1 . 70.9(4) yes
C28 . C23 . Ir1 . 126.9(5) yes
N5 . N4 . N3 . 104.8(4) yes
C23 . C28 . H283 . 109.5 no
C23 . C28 . H282 . 109.9 no
H283 . C28 . H282 . 109.2 no
C23 . C28 . H281 . 109.7 no
H283 . C28 . H281 . 109.3 no
H282 . C28 . H281 . 109.2 no
C13 . N1 . C11 . 110.2(5) yes
C13 . N1 . C14 . 121.2(5) yes
C11 . N1 . C14 . 128.2(5) yes
C10 . N2 . C12 . 124.1(5) yes
C10 . N2 . C11 . 124.9(5) yes
C12 . N2 . C11 . 111.0(5) yes
C9 . N3 . N4 . 111.0(4) yes
C9 . N3 . Ir1 . 124.6(4) yes
N4 . N3 . Ir1 . 123.8(3) yes
C14 . C15 . C16 . 117.3(7) yes
C14 . C15 . C20 . 121.5(7) yes
C16 . C15 . C20 . 121.0(7) yes
C41 . B1 . C301 . 113.7(6) yes
C41 . B1 . C101 . 115.3(6) yes
C301 . B1 . C101 . 98.5(6) yes
C41 . B1 . C201 . 101.0(5) yes
C301 . B1 . C201 . 115.7(6) yes
C101 . B1 . C201 . 113.3(6) yes
C41 . B1 . C301 . 113.7(6) yes
C41 . B1 . C201 . 101.0(5) yes
C301 . B1 . C201 . 115.7(6) yes
C41 . B1 . C111 . 99.8(5) yes
C301 . B1 . C111 . 106.4(6) yes
C201 . B1 . C111 . 119.1(6) yes
C41 . B1 . C301 . 113.7(6) yes
C41 . B1 . C101 . 115.3(6) yes
C301 . B1 . C101 . 98.5(6) yes
C41 . B1 . C211 . 122.7(6) yes
C301 . B1 . C211 . 104.3(6) yes
C101 . B1 . C211 . 98.8(7) yes
C41 . B1 . C301 . 113.7(6) yes
C41 . B1 . C111 . 99.8(5) yes
C301 . B1 . C111 . 106.4(6) yes
C41 . B1 . C211 . 122.7(6) yes
C301 . B1 . C211 . 104.3(6) yes
C111 . B1 . C211 . 108.9(6) yes
C311 . B1 . C41 . 108.5(6) yes
C311 . B1 . C101 . 111.2(7) yes
C41 . B1 . C101 . 115.3(6) yes
C311 . B1 . C201 . 106.7(6) yes
C41 . B1 . C201 . 101.0(5) yes
C101 . B1 . C201 . 113.3(6) yes
C311 . B1 . C41 . 108.5(6) yes
C311 . B1 . C201 . 106.7(6) yes
C41 . B1 . C201 . 101.0(5) yes
C311 . B1 . C111 . 119.2(6) yes
C41 . B1 . C111 . 99.8(5) yes
C201 . B1 . C111 . 119.1(6) yes
C311 . B1 . C41 . 108.5(6) yes
C311 . B1 . C101 . 111.2(7) yes
C41 . B1 . C101 . 115.3(6) yes
C311 . B1 . C211 . 99.0(5) yes
C41 . B1 . C211 . 122.7(6) yes
C101 . B1 . C211 . 98.8(7) yes
C311 . B1 . C41 . 108.5(6) yes
C311 . B1 . C111 . 119.2(6) yes
C41 . B1 . C111 . 99.8(5) yes
C311 . B1 . C211 . 99.0(5) yes
C41 . B1 . C211 . 122.7(6) yes
C111 . B1 . C211 . 108.9(6) yes
F1 . C1 . F2 . 107.1(13) yes
F1 . C1 . F3 . 101.2(11) yes
F2 . C1 . F3 . 116.0(14) yes
F1 . C1 . C2 . 106.3(9) yes
F2 . C1 . C2 . 111.7(9) yes
F3 . C1 . C2 . 113.3(8) yes
F13 . C1 . F12 . 97.8(13) yes
F13 . C1 . F11 . 108.1(14) yes
F12 . C1 . F11 . 105.7(16) yes
F13 . C1 . C2 . 109.9(9) yes
F12 . C1 . C2 . 118.7(9) yes
F11 . C1 . C2 . 115.0(12) yes
C1 . C2 . C7 . 119.9(7) yes
C1 . C2 . C3 . 119.1(8) yes
C7 . C2 . C3 . 121.0(6) yes
C2 . C3 . C4 . 119.2(7) yes
C2 . C3 . H31 . 119.9 no
C4 . C3 . H31 . 120.8 no
C3 . C4 . C5 . 119.0(7) yes
C3 . C4 . H41 . 120.4 no
C5 . C4 . H41 . 120.6 no
N5 . C5 . C6 . 119.2(6) yes
N5 . C5 . C4 . 118.4(5) yes
C6 . C5 . C4 . 122.4(6) yes
N1 . C14 . C15 . 118.3(6) yes
N1 . C14 . C19 . 120.0(6) yes
C15 . C14 . C19 . 121.5(7) yes
C15 . C16 . C17 . 123.7(7) yes
C15 . C16 . H161 . 118.3 no
C17 . C16 . H161 . 118.0 no
C16 . C17 . C18 . 116.1(7) yes
C16 . C17 . C21 . 121.1(8) yes
C18 . C17 . C21 . 122.7(8) yes
C14 . C19 . C22 . 122.1(7) yes
C14 . C19 . C18 . 117.1(7) yes
C22 . C19 . C18 . 120.5(7) yes
C19 . C22 . H223 . 110.4 no
C19 . C22 . H222 . 109.0 no
H223 . C22 . H222 . 109.3 no
C19 . C22 . H221 . 109.7 no
H223 . C22 . H221 . 110.1 no
H222 . C22 . H221 . 108.3 no
C19 . C18 . C17 . 123.8(8) yes
C19 . C18 . H181 . 117.8 no
C17 . C18 . H181 . 118.4 no
C25 . Ir1 . C26 . 38.0(3) yes
C25 . Ir1 . C24 . 39.5(3) yes
C26 . Ir1 . C24 . 65.3(3) yes
C25 . Ir1 . C27 . 62.8(3) yes
C26 . Ir1 . C27 . 37.8(3) yes
C24 . Ir1 . C27 . 63.8(3) yes
C25 . Ir1 . C23 . 63.1(3) yes
C26 . Ir1 . C23 . 63.1(3) yes
C24 . Ir1 . C23 . 38.1(2) yes
C27 . Ir1 . C23 . 36.9(2) yes
C25 . Ir1 . Cl1 . 138.8(2) yes
C26 . Ir1 . Cl1 . 150.7(2) yes
C24 . Ir1 . Cl1 . 100.1(2) yes
C27 . Ir1 . Cl1 . 113.5(2) yes
C23 . Ir1 . Cl1 . 89.58(17) yes
C25 . Ir1 . N3 . 131.7(3) yes
C26 . Ir1 . N3 . 97.5(2) yes
C24 . Ir1 . N3 . 157.8(2) yes
C27 . Ir1 . N3 . 94.0(2) yes
C23 . Ir1 . N3 . 122.6(2) yes
C25 . Ir1 . C11 . 99.7(3) yes
C26 . Ir1 . C11 . 116.0(3) yes
C24 . Ir1 . C11 . 116.7(3) yes
C27 . Ir1 . C11 . 153.2(3) yes
C23 . Ir1 . C11 . 154.5(2) yes
Cl1 . Ir1 . N3 . 88.46(14) yes
Cl1 . Ir1 . C11 . 93.13(17) yes
N3 . Ir1 . C11 . 82.9(2) yes
C15 . C20 . H202 . 109.9 no
C15 . C20 . H201 . 110.3 no
H202 . C20 . H201 . 109.8 no
C15 . C20 . H203 . 109.3 no
H202 . C20 . H203 . 108.2 no
H201 . C20 . H203 . 109.2 no
C17 . C21 . H212 . 108.9 no
C17 . C21 . H211 . 109.8 no
H212 . C21 . H211 . 109.3 no
C17 . C21 . H213 . 109.9 no
H212 . C21 . H213 . 108.7 no
H211 . C21 . H213 . 110.2 no
C105 . C104 . C103 . 117.3(11) yes
C105 . C104 . H1041 . 119.1 no
C103 . C104 . H1041 . 123.7 no
C101 . C102 . C103 . 121.0(12) yes
C101 . C102 . H2121 . 117.3 no
C103 . C102 . H2121 . 121.7 no
F202 . C208 . F201 . 91.8(17) yes
F202 . C208 . C205 . 110.4(10) yes
F201 . C208 . C205 . 125.3(19) yes
F202 . C208 . F203 . 119.4(15) yes
F201 . C208 . F203 . 112.9(20) yes
C205 . C208 . F203 . 98.7(15) yes
C102 . C101 . B1 . 119.8(9) yes
C102 . C101 . C106 . 116.4(12) yes
B1 . C101 . C106 . 122.8(10) yes
F1050 2_576 F205 . C207 . 48.7(14) yes
C104 . C105 . C106 . 120.1(11) yes
C104 . C105 . C108 . 119.2(13) yes
C106 . C105 . C108 . 119.9(12) yes
B1 . C201 . C206 . 122.6(9) yes
B1 . C201 . C202 . 116.8(9) yes
C206 . C201 . C202 . 120.5(10) yes
C101 . C106 . C105 . 122.1(12) yes
C101 . C106 . H1061 . 119.8 no
C105 . C106 . H1061 . 118.1 no
C201 . C206 . C205 . 118.6(10) yes
C201 . C206 . H2061 . 122.3 no
C205 . C206 . H2061 . 119.1 no
C208 . C205 . C206 . 123.1(12) yes
C208 . C205 . C204 . 114.8(14) yes
C206 . C205 . C204 . 122.1(13) yes
C1070 2_576 C207 . F206 . 87.5(16) yes
C1070 2_576 C207 . F204 . 11.9(9) yes
F206 . C207 . F204 . 99.4(17) yes
C1070 2_576 C207 . F205 . 109.9(16) yes
F206 . C207 . F205 . 112.1(16) yes
F204 . C207 . F205 . 105.1(15) yes
C1070 2_576 C207 . C203 . 116.8(17) yes
F206 . C207 . C203 . 107.9(14) yes
F204 . C207 . C203 . 112.2(14) yes
F205 . C207 . C203 . 118.5(19) yes
C105 . C108 . F101 . 111.3(12) yes
C105 . C108 . F103 . 111.5(14) yes
F101 . C108 . F103 . 105.2(13) yes
C105 . C108 . F102 . 111.6(13) yes
F101 . C108 . F102 . 115.3(15) yes
F103 . C108 . F102 . 101.2(13) yes
C207 . C203 . C202 . 122.7(14) yes
C207 . C203 . C204 . 117.5(14) yes
C202 . C203 . C204 . 119.8(10) yes
C201 . C202 . C203 . 122.1(10) yes
C201 . C202 . H2021 . 119.5 no
C203 . C202 . H2021 . 118.5 no
C104 . C103 . C102 . 123.0(10) yes
C104 . C103 . C1070 . 125.4(14) yes
C102 . C103 . C1070 . 111.6(13) yes
C104 . C103 . C102 . 123.0(10) yes
C104 . C103 . C1071 . 110.0(12) yes
C102 . C103 . C1071 . 127.0(13) yes
C205 . C204 . C203 . 117.0(12) yes
C205 . C204 . H2041 . 121.2 no
C203 . C204 . H2041 . 121.8 no
C214 . C215 . C218 . 121.3(18) yes
C214 . C215 . C216 . 123.6(19) yes
C218 . C215 . C216 . 115.1(16) yes
C212 . C213 . C214 . 121.6(11) yes
C212 . C213 . C217 . 119.9(16) yes
C214 . C213 . C217 . 118.5(15) yes
C213 . C212 . C211 . 123.1(11) yes
C213 . C212 . H2122 . 118.5 no
C211 . C212 . H2122 . 118.5 no
C213 . C214 . C215 . 117.8(14) yes
C213 . C214 . H2141 . 122.2 no
C215 . C214 . H2141 . 119.9 no
F111 . C118 . F113 . 108(2) yes
F111 . C118 . C115 . 109.6(13) yes
F113 . C118 . C115 . 114.2(14) yes
F111 . C118 . F112 . 106.9(15) yes
F113 . C118 . F112 . 103.8(16) yes
C115 . C118 . F112 . 113.6(15) yes
F211 . C218 . C215 . 112.6(11) yes
F211 . C218 . F212 . 94.1(11) yes
C215 . C218 . F212 . 116.5(16) yes
F211 . C218 . F213 . 84.3(14) yes
C215 . C218 . F213 . 120.7(16) yes
F212 . C218 . F213 . 118.4(16) yes
C213 . C217 . F215 . 116.2(19) yes
C213 . C217 . F214 . 114.0(12) yes
F215 . C217 . F214 . 104.5(19) yes
C213 . C217 . F216 . 119.3(19) yes
F215 . C217 . F216 . 97.3(14) yes
F214 . C217 . F216 . 103(2) yes
C215 . C216 . C211 . 119.8(13) yes
C215 . C216 . H2161 . 121.5 no
C211 . C216 . H2161 . 118.6 no
C111 . C112 . C113 . 121.3(12) yes
C111 . C112 . H1121 . 118.9 no
C113 . C112 . H1121 . 119.7 no
C115 . C114 . C113 . 121.5(12) yes
C115 . C114 . H1141 . 119.0 no
C113 . C114 . H1141 . 119.5 no
C118 . C115 . C114 . 120.6(13) yes
C118 . C115 . C116 . 121.5(13) yes
C114 . C115 . C116 . 117.9(13) yes
C115 . C116 . C111 . 124.2(12) yes
C115 . C116 . H1161 . 116.9 no
C111 . C116 . H1161 . 118.9 no
F116 . C117 . F115 . 96.7(12) yes
F116 . C117 . F114 . 102.1(12) yes
F115 . C117 . F114 . 113.8(19) yes
F116 . C117 . C113 . 110.3(16) yes
F115 . C117 . C113 . 114.4(11) yes
F114 . C117 . C113 . 116.7(12) yes
B1 . C111 . C112 . 120.2(10) yes
B1 . C111 . C116 . 123.3(10) yes
C112 . C111 . C116 . 116.1(11) yes
C117 . C113 . C112 . 117.6(13) yes
C117 . C113 . C114 . 123.4(13) yes
C112 . C113 . C114 . 119.0(11) yes
C216 . C211 . B1 . 118.3(9) yes
C216 . C211 . C212 . 114.0(10) yes
B1 . C211 . C212 . 127.0(9) yes
C1070 . F1060 . F1050 . 54.7(6) yes
C103 . C1070 . C207 2_576 105.4(17) yes
C103 . C1070 . F1060 . 105.2(17) yes
C207 2_576 C1070 . F1060 . 121.2(12) yes
C103 . C1070 . F1050 . 115.7(17) yes
C207 2_576 C1070 . F1050 . 42.5(11) yes
F1060 . C1070 . F1050 . 79.0(10) yes
C103 . C1070 . F1040 . 116.7(18) yes
C207 2_576 C1070 . F1040 . 47.8(13) yes
F1060 . C1070 . F1040 . 138.1(15) yes
F1050 . C1070 . F1040 . 82.4(10) yes
C103 . C1071 . F1061 . 115.8(15) yes
C103 . C1071 . F1051 . 129.0(16) yes
F1061 . C1071 . F1051 . 97.3(16) yes
C103 . C1071 . F1041 . 114.8(14) yes
F1061 . C1071 . F1041 . 97.3(14) yes
F1051 . C1071 . F1041 . 96.7(15) yes
C1070 . F1050 . F205 2_576 100.1(14) yes
C1070 . F1050 . F1060 . 46.2(6) yes
F205 2_576 F1050 . F1060 . 131.9(14) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C42 . H421 . C202 . 135.8(3) 0.923 2.191 2.924(15) yes
C302 . H3021 . C102 . 129.5(4) 0.940 2.191 2.882(15) yes
C102 . H2121 . C213 . 171.8(4) 1.120 2.232 3.344(15) yes
C212 . H2121 . C102 . 144.4(8) 1.111 1.120 2.124(15) yes
C212 . H2121 . C103 . 173.2(11) 1.111 2.148 3.254(15) yes
C212 . H2121 . C1070 . 146.6(11) 1.111 2.520 3.502(15) yes
C202 . H2021 . C112 . 133.3(3) 0.931 2.336 3.051(15) yes
C212 . H2122 . C102 . 132.4(7) 0.966 1.350 2.124(15) yes
C212 . H2122 . C103 . 162.5(4) 0.966 2.320 3.254(15) yes
C212 . H2122 . C1070 . 162.1(5) 0.966 2.570 3.502(15) yes
C112 . H1121 . C202 . 136.1(4) 0.928 2.313 3.051(15) yes
C312 . H3121 . C102 . 132.7(4) 0.926 2.598 3.297(15) yes


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene, cyclohexane'
####################################################################### 
# 
# 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_global
_database_code_depnum_ccdc_archive 'CCDC 1529843'
_audit_update_record             
;
2017-01-27 deposited with the CCDC.
2017-05-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_global              
;
PROBLEM: Hirshfeld Test Diff for    F50    --  C127    ..        7.2 s.u.
RESPONSE: Disordered CF3 groups over two positions.
;
_vrf_PLAT601_global              
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        191 Ang3
RESPONSE: Fourier analysis and Slant Fourier Maps cannot locate electron \ density associated with solvent in these voids. The electron density is \ accounted for by the current model.
;
# Added during the CSD deposition process: Friday 27 January 2017 12:54 AM
# end Validation Reply Form

_audit_creation_date             2015-12-31
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'SCB_004_a.res in P-1'
_chemical_name_systematic        .
_chemical_melting_point          'not measured'

_cell_length_a                   14.6485(9)
_cell_length_b                   14.7980(10)
_cell_length_c                   32.105(2)
_cell_angle_alpha                98.111(4)
_cell_angle_beta                 102.951(3)
_cell_angle_gamma                94.254(3)
_cell_volume                     6674.0(5)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ir -1.4442 7.9887 27.3049 1.5928 16.7296 8.8655 15.6115 0.4179 5.8338 45.0011
11.4722 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C64 H47 B1 Cl1 F27 Ir1 N5 
# Dc =      1.63 Fooo =   3232.00 Mu =     21.60 M =   3275.08
# Found Formula = C64 H47 B1 Cl1 F27 Ir1 N5 
# Dc =      1.63 FOOO =   3232.00 Mu =     21.60 M =   3275.09

_chemical_formula_sum            'C64 H47 B1 Cl1 F27 Ir1 N5'
_chemical_formula_moiety         'C64 H47 B1 Cl1 F27 Ir1 N5'
_chemical_compound_source        SYN
_chemical_formula_weight         1637.55


_cell_measurement_reflns_used    1907
_cell_measurement_theta_min      6.452
_cell_measurement_theta_max      47.115
_cell_measurement_temperature    150

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_max          0.060

_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3232
_exptl_absorpt_coefficient_mu    2.160

# Sheldrick geometric approximatio 0.88 0.88 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.88
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      150
_diffrn_reflns_number            142764
_reflns_number_total             29319
_diffrn_reflns_av_R_equivalents  0.072
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 29319 
# Theoretical number of reflections is about 59056 


_diffrn_reflns_theta_min         0.660
_diffrn_reflns_theta_max         27.128
_diffrn_measured_fraction_theta_max 0.994

_diffrn_reflns_theta_full        26.585
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       41
_reflns_limit_h_min              -18
_reflns_limit_h_max              18
_reflns_limit_k_min              -18
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              41

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.66
_refine_diff_density_max         2.64


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         29238
_refine_ls_number_restraints     168
_refine_ls_number_parameters     1891
_oxford_refine_ls_R_factor_ref   0.0781
_refine_ls_wR_factor_ref         0.1287
_refine_ls_goodness_of_fit_ref   0.9467
_refine_ls_shift/su_max          0.0035535
_refine_ls_shift/su_mean         0.0000484


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        29238
_refine_ls_R_factor_all          0.0781
_refine_ls_wR_factor_all         0.1287

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                20347
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_gt          0.1003

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 27.1 35.6 15.4 3.40 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
F1 F -0.3742(5) 1.2776(5) 0.0736(2) 0.0963 1.0000 Uani . . . . . .
F2 F -0.2396(5) 1.2581(5) 0.1106(2) 0.0936 1.0000 Uani . . . . . .
F3 F -0.3572(5) 1.2550(4) 0.1385(2) 0.0781 1.0000 Uani . . . . . .
F7 F -0.4551(3) 1.0622(4) 0.35742(14) 0.0504 1.0000 Uani . . . . . .
F8 F -0.3839(3) 1.0673(3) 0.30646(12) 0.0435 1.0000 Uani . . . . . .
F9 F -0.3664(3) 0.9589(3) 0.34429(15) 0.0484 1.0000 Uani . . . . . .
F16 F -0.1832(4) 0.8248(3) 0.54983(17) 0.0548 1.0000 Uani . . . . . .
F17 F -0.2476(3) 0.8442(3) 0.48528(15) 0.0466 1.0000 Uani . . . . . .
F18 F -0.1072(3) 0.8053(3) 0.50050(18) 0.0563 1.0000 Uani . . . . . .
F19 F -0.1984(6) 1.5954(5) 0.5090(3) 0.1218 1.0000 Uani . . . . . .
F20 F -0.1435(6) 1.5181(4) 0.46244(18) 0.0931 1.0000 Uani . . . . . .
F21 F -0.0527(4) 1.5967(4) 0.51661(19) 0.0767 1.0000 Uani . . . . . .
F22 F -0.0518(4) 1.5070(4) 0.66104(16) 0.0704 1.0000 Uani . . . . . .
F23 F -0.0191(3) 1.3677(4) 0.65826(15) 0.0622 1.0000 Uani . . . . . .
F24 F -0.1558(3) 1.3988(4) 0.66114(14) 0.0521 1.0000 Uani . . . . . .
F25 F -0.6367(3) 1.2608(4) 0.46927(19) 0.0707 1.0000 Uani . . . . . .
F26 F -0.5460(3) 1.2736(3) 0.42653(13) 0.0472 1.0000 Uani . . . . . .
F27 F -0.5294(4) 1.3742(3) 0.48296(15) 0.0495 1.0000 Uani . . . . . .
F28 F -0.4172(5) 1.0968(4) 0.61577(18) 0.0757 1.0000 Uani . U . . . .
F29 F -0.4612(5) 0.9857(4) 0.5661(2) 0.0829 1.0000 Uani . U . . . .
F30 F -0.5587(4) 1.0766(5) 0.5780(2) 0.0886 1.0000 Uani . U . . . .
F31 F 0.1524(4) 1.6434(5) 0.78835(18) 0.0736 1.0000 Uani . . . . . .
F32 F 0.1020(5) 1.5079(5) 0.7549(2) 0.0961 1.0000 Uani . . . . . .
F33 F 0.0238(4) 1.6204(5) 0.74080(18) 0.0852 1.0000 Uani . . . . . .
F34 F -0.2305(4) 1.3985(4) 0.8348(2) 0.0817 1.0000 Uani . . . . . .
F35 F -0.1066(5) 1.3395(4) 0.8609(2) 0.0891 1.0000 Uani . . . . . .
F36 F -0.1534(5) 1.3308(4) 0.7929(2) 0.0931 1.0000 Uani . . . . . .
F40 F -0.3026(7) 1.6853(8) 1.0323(3) 0.1487 1.0000 Uani . U . . . .
F41 F -0.2453(7) 1.8188(8) 1.0350(3) 0.1459 1.0000 Uani . U . . . .
F42 F -0.1561(7) 1.7175(7) 1.0508(2) 0.1252 1.0000 Uani . U . . . .
F43 F 0.1586(11) 1.4932(7) 0.9983(4) 0.1893 1.0000 Uani . . . . . .
F44 F 0.2267(6) 1.5800(7) 1.0576(3) 0.1608 1.0000 Uani . . . . . .
F45 F 0.0829(7) 1.5525(8) 1.0407(3) 0.1600 1.0000 Uani . . . . . .
F46 F 0.2787(5) 1.9344(5) 1.0283(3) 0.1125 1.0000 Uani . . . . . .
F47 F 0.3002(5) 1.9051(5) 0.96496(19) 0.0860 1.0000 Uani . . . . . .
F48 F 0.3726(4) 1.8423(5) 1.0150(2) 0.0870 1.0000 Uani . . . . . .
F49 F -0.0923(7) 2.0658(5) 0.9581(3) 0.1343 1.0000 Uani . U . . . .
F50 F 0.0472(7) 2.0777(5) 0.9635(3) 0.1298 1.0000 Uani . U . . . .
F51 F -0.0323(7) 2.1448(4) 0.9194(3) 0.1163 1.0000 Uani . U . . . .
F52 F -0.1674(6) 1.8696(6) 0.7601(2) 0.1167 1.0000 Uani . . . . . .
F53 F -0.0219(7) 1.8764(8) 0.7647(2) 0.1411 1.0000 Uani . . . . . .
F54 F -0.0864(6) 1.9982(5) 0.7729(2) 0.1087 1.0000 Uani . . . . . .
C1 C -0.6481(5) 1.5207(5) 0.3305(2) 0.0351 1.0000 Uani . . . . . .
C2 C -0.6980(5) 1.4551(6) 0.2955(3) 0.0441 1.0000 Uani . . . . . .
C3 C -0.7508(6) 1.3842(6) 0.3055(4) 0.0586 1.0000 Uani . . . . . .
C4 C -0.7572(6) 1.3761(6) 0.3466(4) 0.0562 1.0000 Uani . . . . . .
C5 C -0.7084(6) 1.4446(6) 0.3805(3) 0.0477 1.0000 Uani . . . . . .
C6 C -0.6559(5) 1.5192(6) 0.3726(3) 0.0432 1.0000 Uani . . . . . .
C7 C -0.6998(7) 1.4641(8) 0.2499(3) 0.0707 1.0000 Uani . . . . . .
C8 C -0.8206(8) 1.2997(8) 0.3555(5) 0.0940 1.0000 Uani . . . . . .
C9 C -0.6175(6) 1.5993(7) 0.4080(3) 0.0621 1.0000 Uani . . . . . .
C10 C -0.6326(7) 1.6751(7) 0.3107(4) 0.0689 1.0000 Uani . . . . . .
C11 C -0.5667(7) 1.7322(6) 0.3025(3) 0.0615 1.0000 Uani . . . . . .
C12 C -0.5011(5) 1.6034(5) 0.3203(2) 0.0330 1.0000 Uani . . . . . .
C13 C -0.3967(6) 1.7221(5) 0.3003(3) 0.0413 1.0000 Uani . . . . . .
C14 C -0.3692(6) 1.6542(5) 0.2682(3) 0.0387 1.0000 Uani . . . . . .
C15 C -0.3441(6) 1.6577(5) 0.2301(3) 0.0422 1.0000 Uani . . . . . .
C16 C -0.3033(6) 1.5315(6) 0.1774(3) 0.0453 1.0000 Uani . . . . . .
C17 C -0.2555(9) 1.5855(7) 0.1560(3) 0.0751 1.0000 Uani . . . . . .
C18 C -0.2277(10) 1.5439(9) 0.1196(4) 0.0916 1.0000 Uani . . . . . .
C19 C -0.2463(8) 1.4513(8) 0.1055(3) 0.0749 1.0000 Uani . . . . . .
C20 C -0.2963(7) 1.3995(7) 0.1275(3) 0.0552 1.0000 Uani . . . . . .
C21 C -0.3256(6) 1.4388(5) 0.1633(2) 0.0421 1.0000 Uani . . . . . .
C22 C -0.3177(7) 1.2983(7) 0.1123(3) 0.0606 1.0000 Uani . . . . . .
C23 C -0.2328(5) 0.9744(5) 0.1973(2) 0.0367 1.0000 Uani . . . . . .
C24 C -0.2079(5) 0.9643(5) 0.1579(3) 0.0394 1.0000 Uani . . . . . .
C25 C -0.1549(6) 0.8926(6) 0.1489(3) 0.0469 1.0000 Uani . . . . . .
C26 C -0.1229(6) 0.8363(6) 0.1788(3) 0.0485 1.0000 Uani . . . . . .
C27 C -0.1462(6) 0.8519(6) 0.2184(3) 0.0468 1.0000 Uani . . . . . .
C28 C -0.1992(5) 0.9220(6) 0.2287(2) 0.0395 1.0000 Uani . . . . . .
C29 C -0.2278(7) 1.0312(7) 0.1268(3) 0.0572 1.0000 Uani . . . . . .
C30 C -0.0588(7) 0.7647(7) 0.1696(4) 0.0691 1.0000 Uani . . . . . .
C31 C -0.2125(7) 0.9420(7) 0.2743(3) 0.0576 1.0000 Uani . . . . . .
C32 C -0.2359(6) 1.1355(6) 0.2281(3) 0.0473 1.0000 Uani . . . . . .
C33 C -0.2997(6) 1.1932(5) 0.2328(3) 0.0455 1.0000 Uani . . . . . .
C34 C -0.3788(5) 1.0564(5) 0.19932(19) 0.0291 1.0000 Uani . . . . . .
C35 C -0.4762(5) 1.1813(5) 0.2145(2) 0.0346 1.0000 Uani . . . . . .
C36 C -0.5332(5) 1.1266(4) 0.2372(2) 0.0302 1.0000 Uani . . . . . .
C37 C -0.5794(5) 1.1479(5) 0.2686(2) 0.0347 1.0000 Uani . . . . . .
C38 C -0.6719(5) 1.0480(5) 0.3055(2) 0.0330 1.0000 Uani . . . . . .
C39 C -0.6645(6) 1.1100(6) 0.3427(2) 0.0451 1.0000 Uani . . . . . .
C40 C -0.7210(7) 1.0917(7) 0.3706(3) 0.0566 1.0000 Uani . . . . . .
C41 C -0.7821(6) 1.0127(6) 0.3620(3) 0.0508 1.0000 Uani . . . . . .
C42 C -0.7868(6) 0.9496(6) 0.3250(3) 0.0454 1.0000 Uani . . . . . .
C43 C -0.7315(5) 0.9680(5) 0.2967(2) 0.0392 1.0000 Uani . . . . . .
C44 C -0.8509(8) 0.8646(8) 0.3167(4) 0.0641 1.0000 Uani . . . . . .
C45 C -0.3205(5) 1.5833(5) 0.3946(2) 0.0366 1.0000 Uani . . . . . .
C46 C -0.2540(5) 1.5672(5) 0.3691(3) 0.0426 1.0000 Uani . . . . . .
C47 C -0.2593(5) 1.4696(6) 0.3552(3) 0.0422 1.0000 Uani . . . . . .
C48 C -0.3269(5) 1.4263(5) 0.3731(2) 0.0320 1.0000 Uani . . . . . .
C49 C -0.3673(5) 1.4955(5) 0.3967(2) 0.0323 1.0000 Uani . . . . . .
C50 C -0.3331(8) 1.6729(6) 0.4190(3) 0.0616 1.0000 Uani . . . . . .
C51 C -0.1842(7) 1.6367(8) 0.3605(5) 0.0887 1.0000 Uani . . . . . .
C52 C -0.1978(7) 1.4232(9) 0.3290(4) 0.0773 1.0000 Uani . . . . . .
C53 C -0.3537(7) 1.3263(5) 0.3687(3) 0.0509 1.0000 Uani . . . . . .
C54 C -0.4295(6) 1.4765(7) 0.4263(3) 0.0514 1.0000 Uani . . . . . .
C55 C -0.5034(6) 0.8898(6) 0.1110(2) 0.0436 1.0000 Uani . . . . . .
C56 C -0.5338(5) 0.9814(6) 0.1082(2) 0.0427 1.0000 Uani . . . . . .
C57 C -0.6148(5) 0.9872(5) 0.1248(2) 0.0397 1.0000 Uani . . . . . .
C58 C -0.6387(5) 0.9000(5) 0.1370(2) 0.0401 1.0000 Uani . . . . . .
C59 C -0.5721(6) 0.8418(5) 0.1280(2) 0.0436 1.0000 Uani . . . . . .
C60 C -0.4279(7) 0.8491(7) 0.0929(3) 0.0686 1.0000 Uani . . . . . .
C61 C -0.4935(7) 1.0518(7) 0.0863(3) 0.0650 1.0000 Uani . . . . . .
C62 C -0.6744(6) 1.0646(6) 0.1255(3) 0.0561 1.0000 Uani . . . . . .
C63 C -0.7224(6) 0.8733(7) 0.1540(3) 0.0601 1.0000 Uani . . . . . .
C64 C -0.5710(8) 0.7439(6) 0.1351(3) 0.0687 1.0000 Uani . . . . . .
C65 C -0.2149(4) 1.1776(4) 0.45162(19) 0.0204 1.0000 Uani . . . . . .
C66 C -0.2902(4) 1.1244(4) 0.4214(2) 0.0227 1.0000 Uani . . . . . .
C67 C -0.2916(4) 1.1057(4) 0.37789(19) 0.0232 1.0000 Uani . . . . . .
C68 C -0.2164(4) 1.1375(4) 0.3623(2) 0.0273 1.0000 Uani . . . . . .
C69 C -0.1404(4) 1.1895(4) 0.3917(2) 0.0269 1.0000 Uani . . . . . .
C70 C -0.1392(4) 1.2085(4) 0.4356(2) 0.0235 1.0000 Uani . . . . . .
C71 C -0.3736(5) 1.0485(5) 0.3466(2) 0.0301 1.0000 Uani . . . . . .
C72 C -0.0580(5) 1.2240(5) 0.3759(2) 0.0367 1.0000 Uani . . . . . .
C73 C -0.1481(4) 1.1188(4) 0.52420(19) 0.0223 1.0000 Uani . . . . . .
C74 C -0.1805(4) 1.0251(4) 0.5121(2) 0.0255 1.0000 Uani . . . . . .
C75 C -0.1279(4) 0.9577(4) 0.5268(2) 0.0247 1.0000 Uani . . . . . .
C76 C -0.0390(4) 0.9791(4) 0.5538(2) 0.0264 1.0000 Uani . . . . . .
C77 C -0.0053(4) 1.0703(4) 0.5661(2) 0.0292 1.0000 Uani . . . . . .
C78 C -0.0581(4) 1.1387(4) 0.5511(2) 0.0254 1.0000 Uani . . . . . .
C79 C 0.0890(6) 1.0954(5) 0.5968(3) 0.0432 1.0000 Uani . . . . . .
C80 C -0.1663(5) 0.8581(5) 0.5152(3) 0.0363 1.0000 Uani . . . . . .
C81 C -0.1712(4) 1.2995(4) 0.52779(19) 0.0223 1.0000 Uani . . . . . .
C82 C -0.1654(4) 1.3752(4) 0.5066(2) 0.0263 1.0000 Uani . . . . . .
C83 C -0.1346(5) 1.4634(4) 0.5283(2) 0.0307 1.0000 Uani . . . . . .
C84 C -0.1069(4) 1.4804(4) 0.5730(2) 0.0312 1.0000 Uani . . . . . .
C85 C -0.1133(4) 1.4079(5) 0.5951(2) 0.0296 1.0000 Uani . . . . . .
C86 C -0.1462(4) 1.3201(4) 0.5729(2) 0.0254 1.0000 Uani . . . . . .
C87 C -0.1331(6) 1.5430(5) 0.5044(3) 0.0451 1.0000 Uani . . . . . .
C88 C -0.0849(5) 1.4209(5) 0.6436(2) 0.0387 1.0000 Uani . . . . . .
C89 C -0.3203(4) 1.1832(4) 0.51079(19) 0.0231 1.0000 Uani . . . . . .
C90 C -0.3879(4) 1.2326(4) 0.4885(2) 0.0255 1.0000 Uani . . . . . .
C91 C -0.4787(4) 1.2294(4) 0.4936(2) 0.0273 1.0000 Uani . . . . . .
C92 C -0.5078(4) 1.1778(4) 0.5220(2) 0.0300 1.0000 Uani . . . . . .
C93 C -0.4424(5) 1.1300(4) 0.5448(2) 0.0289 1.0000 Uani . . . . . .
C94 C -0.3504(4) 1.1332(4) 0.5395(2) 0.0263 1.0000 Uani . . . . . .
C95 C -0.5484(5) 1.2833(5) 0.4684(2) 0.0376 1.0000 Uani . . . . . .
C96 C -0.4705(5) 1.0742(6) 0.5764(3) 0.0416 1.0000 Uani . . . . . .
C97 C -0.0356(5) 1.6333(5) 0.8692(2) 0.0355 1.0000 Uani . . . . . .
C98 C 0.0203(5) 1.6396(5) 0.8395(2) 0.0387 1.0000 Uani . . . . . .
C99 C 0.0215(5) 1.5693(6) 0.8066(3) 0.0434 1.0000 Uani . . . . . .
C100 C -0.0318(5) 1.4858(6) 0.8027(3) 0.0449 1.0000 Uani . . . . . .
C101 C -0.0851(6) 1.4755(5) 0.8324(3) 0.0434 1.0000 Uani . . . . . .
C102 C -0.0856(5) 1.5481(5) 0.8647(2) 0.0372 1.0000 Uani . . . . . .
C103 C 0.0743(7) 1.5853(7) 0.7730(3) 0.0553 1.0000 Uani . . . . . .
C104 C -0.1436(7) 1.3874(6) 0.8298(3) 0.0583 1.0000 Uani . . . . . .
C105 C -0.1368(5) 1.7060(5) 0.9223(2) 0.0371 1.0000 Uani . . . . . .
C106 C -0.2219(5) 1.6822(5) 0.8919(3) 0.0428 1.0000 Uani . . . . . .
C107 C -0.3074(6) 1.6736(6) 0.9027(3) 0.0546 1.0000 Uani . . . . . .
C108 C -0.3120(7) 1.6891(7) 0.9455(4) 0.0670 1.0000 Uani . . . . . .
C109 C -0.2293(7) 1.7126(7) 0.9767(3) 0.0644 1.0000 Uani . . . . . .
C110 C -0.1427(6) 1.7211(6) 0.9656(3) 0.0480 1.0000 Uani . . . . . .
C111 C -0.3947(8) 1.6440(13) 0.8695(5) 0.1003 1.0000 Uani . U . . . .
C112 C -0.2330(10) 1.7318(11) 1.0235(4) 0.1005 1.0000 Uani . . . . . .
C113 C 0.0557(5) 1.7249(5) 0.9453(2) 0.0369 1.0000 Uani . . . . . .
C114 C 0.0678(6) 1.6519(6) 0.9693(3) 0.0488 1.0000 Uani . . . . . .
C115 C 0.1479(7) 1.6504(7) 1.0012(3) 0.0640 1.0000 Uani . . . . . .
C116 C 0.2190(6) 1.7207(7) 1.0113(3) 0.0546 1.0000 Uani . . . . . .
C117 C 0.2113(5) 1.7921(6) 0.9882(2) 0.0420 1.0000 Uani . . . . . .
C118 C 0.1301(5) 1.7939(5) 0.9557(2) 0.0359 1.0000 Uani . . . . . .
C119 C 0.1562(10) 1.5691(11) 1.0238(5) 0.0956 1.0000 Uani . . . . . .
C120 C 0.2884(6) 1.8686(7) 0.9981(3) 0.0528 1.0000 Uani . . . . . .
C121 C -0.0460(5) 1.8172(5) 0.8871(2) 0.0359 1.0000 Uani . . . . . .
C122 C -0.0373(5) 1.8998(5) 0.9159(3) 0.0410 1.0000 Uani . . . . . .
C123 C -0.0437(5) 1.9840(6) 0.9025(3) 0.0434 1.0000 Uani . . . . . .
C124 C -0.0587(5) 1.9921(6) 0.8585(3) 0.0472 1.0000 Uani . . . . . .
C125 C -0.0694(5) 1.9110(6) 0.8294(3) 0.0449 1.0000 Uani . . . . . .
C126 C -0.0636(5) 1.8268(6) 0.8434(2) 0.0422 1.0000 Uani . . . . . .
C127 C -0.0334(8) 2.0675(7) 0.9339(4) 0.0618 1.0000 Uani . . . . . .
C128 C -0.0865(8) 1.9137(8) 0.7819(3) 0.0709 1.0000 Uani . . . . . .
N1 N -0.5927(4) 1.5979(4) 0.3217(2) 0.0448 1.0000 Uani . . . . . .
N2 N -0.4859(5) 1.6880(4) 0.3086(2) 0.0409 1.0000 Uani . . . . . .
N3 N -0.3679(4) 1.5657(4) 0.2750(2) 0.0352 1.0000 Uani . . . . . .
N4 N -0.3431(5) 1.5137(4) 0.2436(2) 0.0387 1.0000 Uani . . . . . .
N5 N -0.3288(5) 1.5703(4) 0.2160(2) 0.0419 1.0000 Uani . . . . . .
N6 N -0.2843(4) 1.0512(4) 0.2076(2) 0.0376 1.0000 Uani . . . . . .
N7 N -0.3865(4) 1.1439(4) 0.21515(19) 0.0334 1.0000 Uani . . . . . .
N8 N -0.5447(4) 1.0338(4) 0.22637(17) 0.0298 1.0000 Uani . . . . . .
N9 N -0.5947(4) 0.9959(4) 0.24988(18) 0.0316 1.0000 Uani . . . . . .
N10 N -0.6158(4) 1.0666(4) 0.27560(18) 0.0335 1.0000 Uani . . . . . .
B1 B -0.2122(5) 1.1954(4) 0.5037(2) 0.0215 1.0000 Uani . . . . . .
B2 B -0.0398(6) 1.7209(6) 0.9060(3) 0.0348 1.0000 Uani . . . . . .
Cl1 Cl -0.49087(11) 1.38964(9) 0.28277(5) 0.0270 1.0000 Uani . . . . . .
Cl2 Cl -0.43335(13) 0.86303(11) 0.22390(5) 0.0357 1.0000 Uani . . . . . .
Ir1 Ir -0.394772(17) 1.519789(16) 0.330156(8) 0.0248 1.0000 Uani . . . . . .
Ir2 Ir -0.497839(18) 0.962448(17) 0.175416(8) 0.0274 1.0000 Uani . . . . . .
H31 H -0.7830 1.3409 0.2833 0.0699 1.0000 Uiso R . . . . .
H111 H -0.5709 1.7865 0.2948 0.0730 1.0000 Uiso R . . . . .
H181 H -0.1960 1.5853 0.1061 0.1109 1.0000 Uiso R . . . . .
H191 H -0.2150 1.4195 0.0810 0.0921 1.0000 Uiso R . . . . .
H211 H -0.3626 1.4006 0.1795 0.0510 1.0000 Uiso R . . . . .
H251 H -0.1347 0.8886 0.1229 0.0560 1.0000 Uiso R . . . . .
H271 H -0.1169 0.8175 0.2422 0.0572 1.0000 Uiso R . . . . .
H311 H -0.2087 0.8841 0.2862 0.0861 1.0000 Uiso R . . . . .
H312 H -0.1680 0.9824 0.2885 0.0859 1.0000 Uiso R . . . . .
H313 H -0.2731 0.9664 0.2761 0.0860 1.0000 Uiso R . . . . .
H321 H -0.1730 1.1442 0.2353 0.0569 1.0000 Uiso R . . . . .
H351 H -0.4659 1.2368 0.2276 0.0421 1.0000 Uiso R . . . . .
H352 H -0.5073 1.1824 0.1856 0.0420 1.0000 Uiso R . . . . .
H371 H -0.5847 1.2006 0.2828 0.0419 1.0000 Uiso R . . . . .
H391 H -0.6169 1.1572 0.3487 0.0550 1.0000 Uiso R . . . . .
H401 H -0.7148 1.1375 0.3933 0.0672 1.0000 Uiso R . . . . .
H411 H -0.8189 0.9996 0.3796 0.0610 1.0000 Uiso R . . . . .
H661 H -0.3434 1.1027 0.4288 0.0270 1.0000 Uiso R . . . . .
H681 H -0.2193 1.1287 0.3330 0.0330 1.0000 Uiso R . . . . .
H701 H -0.0846 1.2391 0.4541 0.0290 1.0000 Uiso R . . . . .
H741 H -0.2350 1.0090 0.4948 0.0310 1.0000 Uiso R . . . . .
H761 H -0.0005 0.9382 0.5606 0.0331 1.0000 Uiso R . . . . .
H781 H -0.0315 1.1944 0.5579 0.0310 1.0000 Uiso R . . . . .
H821 H -0.1822 1.3674 0.4790 0.0319 1.0000 Uiso R . . . . .
H841 H -0.0868 1.5361 0.5893 0.0380 1.0000 Uiso R . . . . .
H861 H -0.1527 1.2709 0.5889 0.0310 1.0000 Uiso R . . . . .
H901 H -0.3730 1.2673 0.4686 0.0300 1.0000 Uiso R . . . . .
H921 H -0.5676 1.1730 0.5226 0.0360 1.0000 Uiso R . . . . .
H1001 H -0.0304 1.4453 0.7796 0.0540 1.0000 Uiso R . . . . .
H1021 H -0.1247 1.5341 0.8822 0.0450 1.0000 Uiso R . . . . .
H1061 H -0.2178 1.6782 0.8639 0.0531 1.0000 Uiso R . . . . .
H1101 H -0.0868 1.7295 0.9882 0.0580 1.0000 Uiso R . . . . .
H1141 H 0.0211 1.5999 0.9608 0.0599 1.0000 Uiso R . . . . .
H1161 H 0.2758 1.7213 1.0335 0.0651 1.0000 Uiso R . . . . .
H1181 H 0.1297 1.8464 0.9432 0.0430 1.0000 Uiso R . . . . .
H1221 H -0.0214 1.9012 0.9456 0.0502 1.0000 Uiso R . . . . .
H1241 H -0.0629 2.0588 0.8514 0.0581 1.0000 Uiso R . . . . .
H1261 H -0.0685 1.7737 0.8239 0.0520 1.0000 Uiso R . . . . .
F1040 F -0.9303(18) 0.871(2) 0.3224(13) 0.1343 0.5000 Uani . . . 1 2 .
F1041 F -0.939(2) 0.877(2) 0.2970(12) 0.1450 0.5000 Uani . . . 1 1 .
F1060 F -0.862(2) 0.8312(18) 0.3499(6) 0.1083 0.5000 Uani . . . 1 1 .
F1061 F -0.812(2) 0.8044(19) 0.3410(11) 0.1379 0.5000 Uani . . . 1 2 .
F1050 F -0.870(2) 0.8222(18) 0.2774(10) 0.0995 0.5000 Uani . . . 1 2 .
F1051 F -0.8255(18) 0.7968(17) 0.2887(11) 0.0993 0.5000 Uani . . . 1 1 .
H641 H -0.6230 0.7266 0.1465 0.0838 1.0000 Uiso R . . . . .
H642 H -0.5140 0.7380 0.1550 0.0838 1.0000 Uiso R . . . . .
H643 H -0.5748 0.7052 0.1084 0.0838 1.0000 Uiso R . . . . .
H611 H -0.4390 1.0322 0.0780 0.0788 1.0000 Uiso R . . . . .
H612 H -0.4769 1.1083 0.1058 0.0788 1.0000 Uiso R . . . . .
H613 H -0.5391 1.0601 0.0614 0.0788 1.0000 Uiso R . . . . .
H621 H -0.6451 1.1151 0.1163 0.0679 1.0000 Uiso R . . . . .
H622 H -0.6816 1.0826 0.1541 0.0679 1.0000 Uiso R . . . . .
H623 H -0.7346 1.0453 0.1065 0.0679 1.0000 Uiso R . . . . .
H631 H -0.7572 0.9244 0.1575 0.0723 1.0000 Uiso R . . . . .
H632 H -0.7014 0.8539 0.1812 0.0723 1.0000 Uiso R . . . . .
H633 H -0.7615 0.8244 0.1341 0.0723 1.0000 Uiso R . . . . .
H501 H -0.3828 1.6639 0.4331 0.0749 1.0000 Uiso R . . . . .
H502 H -0.3485 1.7155 0.3996 0.0749 1.0000 Uiso R . . . . .
H503 H -0.2765 1.6962 0.4400 0.0749 1.0000 Uiso R . . . . .
H511 H -0.1942 1.6964 0.3727 0.1087 1.0000 Uiso R . . . . .
H512 H -0.1224 1.6244 0.3734 0.1087 1.0000 Uiso R . . . . .
H513 H -0.1913 1.6334 0.3302 0.1087 1.0000 Uiso R . . . . .
H521 H -0.1586 1.4684 0.3209 0.0972 1.0000 Uiso R . . . . .
H522 H -0.1597 1.3859 0.3458 0.0972 1.0000 Uiso R . . . . .
H523 H -0.2364 1.3861 0.3037 0.0972 1.0000 Uiso R . . . . .
H531 H -0.3175 1.2940 0.3517 0.0613 1.0000 Uiso R . . . . .
H532 H -0.3421 1.3086 0.3966 0.0613 1.0000 Uiso R . . . . .
H533 H -0.4188 1.3123 0.3550 0.0613 1.0000 Uiso R . . . . .
H541 H -0.4510 1.4128 0.4209 0.0626 1.0000 Uiso R . . . . .
H542 H -0.4821 1.5109 0.4212 0.0626 1.0000 Uiso R . . . . .
H543 H -0.3949 1.4936 0.4555 0.0626 1.0000 Uiso R . . . . .
H71 H -0.6591 1.5170 0.2496 0.0874 1.0000 Uiso R . . . . .
H72 H -0.7621 1.4706 0.2349 0.0874 1.0000 Uiso R . . . . .
H73 H -0.6788 1.4113 0.2360 0.0874 1.0000 Uiso R . . . . .
H81 H -0.8155 1.3057 0.3858 0.1152 1.0000 Uiso R . . . . .
H82 H -0.8841 1.3034 0.3411 0.1152 1.0000 Uiso R . . . . .
H83 H -0.8021 1.2420 0.3454 0.1152 1.0000 Uiso R . . . . .
H151 H -0.3386 1.7099 0.2163 0.0501 1.0000 Uiso R . . . . .
H431 H -0.7348 0.9253 0.2712 0.0478 1.0000 Uiso R . . . . .
H51 H -0.7115 1.4400 0.4094 0.0586 1.0000 Uiso R . . . . .
H101 H -0.6963 1.6859 0.3092 0.0839 1.0000 Uiso R . . . . .
H171 H -0.2421 1.6498 0.1656 0.0922 1.0000 Uiso R . . . . .
H131 H -0.4032 1.7783 0.2894 0.0502 1.0000 Uiso R . . . . .
H132 H -0.3493 1.7318 0.3265 0.0502 1.0000 Uiso R . . . . .
H331 H -0.2876 1.2559 0.2459 0.0549 1.0000 Uiso R . . . . .
H941 H -0.3068 1.1002 0.5563 0.0321 1.0000 Uiso R . . . . .
H981 H 0.0595 1.6952 0.8421 0.0469 1.0000 Uiso R . . . . .
H1081 H -0.3707 1.6831 0.9533 0.0821 1.0000 Uiso R . . . . .
F1140 F 0.1558(7) 1.1261(10) 0.5817(4) 0.0534 0.5000 Uani . U . 2 1 .
F1141 F 0.1370(10) 1.1743(11) 0.5867(6) 0.0984 0.5000 Uani . U . 2 2 .
F1150 F 0.1131(7) 1.0298(6) 0.6216(3) 0.0558 0.5000 Uani . U . 2 1 .
F1151 F 0.1501(8) 1.0408(10) 0.5902(6) 0.0963 0.5000 Uani . U . 2 2 .
F1130 F 0.0893(12) 1.1261(13) 0.6313(7) 0.1031 0.5000 Uani . U . 2 2 .
F1131 F 0.0823(8) 1.1658(6) 0.6315(4) 0.0386 0.5000 Uani . U . 2 1 .
F1100 F -0.0385(8) 1.3179(9) 0.3877(4) 0.0542 0.5000 Uani . U . 3 2 .
F1101 F -0.0052(9) 1.2925(10) 0.4006(4) 0.0644 0.5000 Uani . U . 3 1 .
F1110 F -0.0830(15) 1.2444(11) 0.3351(7) 0.0523 0.5000 Uani . U . 3 1 .
F1111 F -0.0739(15) 1.2154(11) 0.3337(7) 0.0583 0.5000 Uani . U . 3 2 .
F1120 F -0.0012(8) 1.1561(8) 0.3704(4) 0.0490 0.5000 Uani . U . 3 1 .
F1121 F 0.0188(8) 1.1929(10) 0.3914(4) 0.0625 0.5000 Uani . U . 3 2 .
F1380 F -0.4191(8) 1.5594(10) 0.8579(5) 0.0950 0.6000 Uani . U . 4 1 .
F1381 F -0.3873(14) 1.559(2) 0.8438(8) 0.1144 0.4000 Uani . U . 4 2 .
F1390 F -0.3836(7) 1.6823(10) 0.8284(5) 0.0853 0.6000 Uani . U . 4 1 .
F1391 F -0.4194(17) 1.675(2) 0.8406(10) 0.1305 0.4000 Uani . U . 4 2 .
F1370 F -0.4688(13) 1.614(2) 0.8869(7) 0.1261 0.4000 Uani . U . 4 2 .
F1371 F -0.4667(6) 1.6909(8) 0.8733(4) 0.0827 0.6000 Uani . U . 4 1 .
H91 H -0.5834 1.6442 0.3972 0.0744 1.0000 Uiso R . . . . .
H92 H -0.6680 1.6254 0.4177 0.0744 1.0000 Uiso R . . . . .
H93 H -0.5767 1.5793 0.4315 0.0744 1.0000 Uiso R . . . . .
H291 H -0.2644 1.0757 0.1372 0.0691 1.0000 Uiso R . . . . .
H292 H -0.1700 1.0610 0.1243 0.0691 1.0000 Uiso R . . . . .
H293 H -0.2616 0.9993 0.0992 0.0691 1.0000 Uiso R . . . . .
H301 H -0.0441 0.7327 0.1935 0.0832 1.0000 Uiso R . . . . .
H302 H -0.0024 0.7936 0.1652 0.0832 1.0000 Uiso R . . . . .
H303 H -0.0897 0.7226 0.1443 0.0832 1.0000 Uiso R . . . . .
H601 H -0.4229 0.7888 0.0995 0.0822 1.0000 Uiso R . . . . .
H602 H -0.3695 0.8859 0.1052 0.0822 1.0000 Uiso R . . . . .
H603 H -0.4429 0.8465 0.0624 0.0822 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.17748(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
F1 . C22 . 1.310(11) yes
F2 . C22 . 1.336(11) yes
F3 . C22 . 1.329(11) yes
F7 . C71 . 1.338(8) yes
F8 . C71 . 1.333(7) yes
F9 . C71 . 1.332(8) yes
F16 . C80 . 1.341(9) yes
F17 . C80 . 1.334(8) yes
F18 . C80 . 1.326(8) yes
F19 . C87 . 1.297(10) yes
F20 . C87 . 1.316(10) yes
F21 . C87 . 1.319(9) yes
F22 . C88 . 1.326(9) yes
F23 . C88 . 1.335(9) yes
F24 . C88 . 1.330(9) yes
F25 . C95 . 1.319(8) yes
F26 . C95 . 1.340(8) yes
F27 . C95 . 1.346(9) yes
F28 . C96 . 1.310(9) yes
F29 . C96 . 1.331(10) yes
F30 . C96 . 1.307(9) yes
F31 . C103 . 1.331(10) yes
F32 . C103 . 1.341(11) yes
F33 . C103 . 1.324(11) yes
F34 . C104 . 1.336(10) yes
F35 . C104 . 1.345(11) yes
F36 . C104 . 1.323(11) yes
F40 . C112 . 1.294(13) yes
F41 . C112 . 1.326(17) yes
F42 . C112 . 1.314(17) yes
F43 . C119 . 1.300(18) yes
F44 . C119 . 1.300(13) yes
F45 . C119 . 1.329(17) yes
F46 . C120 . 1.313(10) yes
F47 . C120 . 1.298(10) yes
F48 . C120 . 1.342(11) yes
F49 . C127 . 1.286(12) yes
F50 . C127 . 1.323(13) yes
F51 . C127 . 1.292(12) yes
F52 . C128 . 1.305(12) yes
F53 . C128 . 1.317(13) yes
F54 . C128 . 1.324(12) yes
C1 . C2 . 1.400(11) yes
C1 . C6 . 1.385(11) yes
C1 . N1 . 1.449(9) yes
C2 . C3 . 1.374(12) yes
C2 . C7 . 1.484(12) yes
C3 . C4 . 1.367(14) yes
C3 . H31 . 0.902 no
C4 . C5 . 1.397(13) yes
C4 . C8 . 1.509(12) yes
C5 . C6 . 1.384(11) yes
C5 . H51 . 0.950 no
C6 . C9 . 1.500(12) yes
C7 . H71 . 0.950 no
C7 . H72 . 0.950 no
C7 . H73 . 0.950 no
C8 . H81 . 0.950 no
C8 . H82 . 0.950 no
C8 . H83 . 0.950 no
C9 . H91 . 0.950 no
C9 . H92 . 0.950 no
C9 . H93 . 0.950 no
C10 . C11 . 1.331(13) yes
C10 . N1 . 1.375(10) yes
C10 . H101 . 0.950 no
C11 . N2 . 1.383(10) yes
C11 . H111 . 0.876 no
C12 . N1 . 1.348(9) yes
C12 . N2 . 1.374(8) yes
C12 . Ir1 . 2.057(7) yes
C13 . C14 . 1.478(10) yes
C13 . N2 . 1.459(10) yes
C13 . H131 . 0.950 no
C13 . H132 . 0.950 no
C14 . C15 . 1.362(10) yes
C14 . N3 . 1.358(8) yes
C15 . N5 . 1.360(9) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.373(11) yes
C16 . C21 . 1.373(11) yes
C16 . N5 . 1.430(9) yes
C17 . C18 . 1.401(13) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.369(15) yes
C18 . H181 . 0.949 no
C19 . C20 . 1.386(13) yes
C19 . H191 . 1.069 no
C20 . C21 . 1.385(10) yes
C20 . C22 . 1.496(13) yes
C21 . H211 . 1.023 no
C23 . C24 . 1.385(10) yes
C23 . C28 . 1.384(10) yes
C23 . N6 . 1.450(9) yes
C24 . C25 . 1.394(11) yes
C24 . C29 . 1.501(11) yes
C25 . C26 . 1.383(12) yes
C25 . H251 . 0.942 no
C26 . C27 . 1.384(11) yes
C26 . C30 . 1.508(11) yes
C27 . C28 . 1.387(11) yes
C27 . H271 . 1.012 no
C28 . C31 . 1.511(11) yes
C29 . H291 . 0.950 no
C29 . H292 . 0.950 no
C29 . H293 . 0.950 no
C30 . H301 . 0.950 no
C30 . H302 . 0.950 no
C30 . H303 . 0.950 no
C31 . H311 . 0.987 no
C31 . H312 . 0.851 no
C31 . H313 . 0.992 no
C32 . C33 . 1.330(11) yes
C32 . N6 . 1.385(9) yes
C32 . H321 . 0.893 no
C33 . N7 . 1.375(9) yes
C33 . H331 . 0.950 no
C34 . N6 . 1.360(9) yes
C34 . N7 . 1.346(8) yes
C34 . Ir2 . 2.074(7) yes
C35 . C36 . 1.490(9) yes
C35 . N7 . 1.461(9) yes
C35 . H351 . 0.854 no
C35 . H352 . 0.941 no
C36 . C37 . 1.350(9) yes
C36 . N8 . 1.357(8) yes
C37 . N10 . 1.349(9) yes
C37 . H371 . 0.864 no
C38 . C39 . 1.378(10) yes
C38 . C43 . 1.372(10) yes
C38 . N10 . 1.437(9) yes
C39 . C40 . 1.388(12) yes
C39 . H391 . 0.916 no
C40 . C41 . 1.374(13) yes
C40 . H401 . 0.907 no
C41 . C42 . 1.388(12) yes
C41 . H411 . 0.895 no
C42 . C43 . 1.387(10) yes
C42 . C44 . 1.468(13) yes
C43 . H431 . 0.950 no
C44 . F1041 . 1.35(3) yes
C44 . F1060 . 1.274(19) yes
C44 . F1051 . 1.38(3) yes
C44 . F1040 . 1.23(2) yes
C44 . F1061 . 1.34(3) yes
C44 . F1050 . 1.29(3) yes
C45 . C46 . 1.418(11) yes
C45 . C49 . 1.441(9) yes
C45 . C50 . 1.488(10) yes
C45 . Ir1 . 2.153(7) yes
C46 . C47 . 1.441(11) yes
C46 . C51 . 1.492(11) yes
C46 . Ir1 . 2.165(7) yes
C47 . C48 . 1.409(10) yes
C47 . C52 . 1.503(11) yes
C47 . Ir1 . 2.193(7) yes
C48 . C49 . 1.430(9) yes
C48 . C53 . 1.481(10) yes
C48 . Ir1 . 2.220(7) yes
C49 . C54 . 1.497(10) yes
C49 . Ir1 . 2.169(7) yes
C50 . H501 . 0.950 no
C50 . H502 . 0.950 no
C50 . H503 . 0.950 no
C51 . H511 . 0.950 no
C51 . H512 . 0.950 no
C51 . H513 . 0.950 no
C52 . H521 . 0.950 no
C52 . H522 . 0.950 no
C52 . H523 . 0.950 no
C53 . H531 . 0.950 no
C53 . H532 . 0.950 no
C53 . H533 . 0.950 no
C54 . H541 . 0.950 no
C54 . H542 . 0.950 no
C54 . H543 . 0.950 no
C55 . C56 . 1.467(12) yes
C55 . C59 . 1.435(11) yes
C55 . C60 . 1.488(11) yes
C55 . Ir2 . 2.172(7) yes
C56 . C57 . 1.410(11) yes
C56 . C61 . 1.492(12) yes
C56 . Ir2 . 2.168(7) yes
C57 . C58 . 1.442(11) yes
C57 . C62 . 1.490(11) yes
C57 . Ir2 . 2.173(7) yes
C58 . C59 . 1.399(11) yes
C58 . C63 . 1.499(11) yes
C58 . Ir2 . 2.211(7) yes
C59 . C64 . 1.498(11) yes
C59 . Ir2 . 2.211(7) yes
C60 . H601 . 0.950 no
C60 . H602 . 0.950 no
C60 . H603 . 0.950 no
C61 . H611 . 0.950 no
C61 . H612 . 0.950 no
C61 . H613 . 0.950 no
C62 . H621 . 0.950 no
C62 . H622 . 0.950 no
C62 . H623 . 0.950 no
C63 . H631 . 0.950 no
C63 . H632 . 0.950 no
C63 . H633 . 0.950 no
C64 . H641 . 0.950 no
C64 . H642 . 0.950 no
C64 . H643 . 0.950 no
C65 . C66 . 1.398(8) yes
C65 . C70 . 1.397(8) yes
C65 . B1 . 1.646(9) yes
C66 . C67 . 1.379(8) yes
C66 . H661 . 0.914 no
C67 . C68 . 1.386(8) yes
C67 . C71 . 1.496(8) yes
C68 . C69 . 1.386(9) yes
C68 . H681 . 0.923 no
C69 . C70 . 1.393(9) yes
C69 . C72 . 1.493(9) yes
C70 . H701 . 0.925 no
C72 . F1101 . 1.279(15) yes
C72 . F1110 . 1.36(2) yes
C72 . F1120 . 1.369(13) yes
C72 . F1100 . 1.379(14) yes
C72 . F1111 . 1.31(2) yes
C72 . F1121 . 1.270(14) yes
C73 . C74 . 1.402(8) yes
C73 . C78 . 1.390(8) yes
C73 . B1 . 1.640(9) yes
C74 . C75 . 1.377(9) yes
C74 . H741 . 0.859 no
C75 . C76 . 1.380(9) yes
C75 . C80 . 1.502(8) yes
C76 . C77 . 1.373(9) yes
C76 . H761 . 0.875 no
C77 . C78 . 1.394(9) yes
C77 . C79 . 1.493(9) yes
C78 . H781 . 0.861 no
C79 . F1140 . 1.268(14) yes
C79 . F1150 . 1.356(12) yes
C79 . F1131 . 1.440(12) yes
C79 . F1141 . 1.433(19) yes
C79 . F1151 . 1.281(14) yes
C79 . F1130 . 1.14(2) yes
C81 . C82 . 1.397(8) yes
C81 . C86 . 1.395(8) yes
C81 . B1 . 1.628(8) yes
C82 . C83 . 1.380(8) yes
C82 . H821 . 0.855 no
C83 . C84 . 1.383(10) yes
C83 . C87 . 1.495(10) yes
C84 . C85 . 1.375(10) yes
C84 . H841 . 0.902 no
C85 . C86 . 1.385(9) yes
C85 . C88 . 1.500(10) yes
C86 . H861 . 0.959 no
C89 . C90 . 1.401(8) yes
C89 . C94 . 1.386(8) yes
C89 . B1 . 1.650(9) yes
C90 . C91 . 1.374(8) yes
C90 . H901 . 0.927 no
C91 . C92 . 1.385(9) yes
C91 . C95 . 1.507(9) yes
C92 . C93 . 1.374(9) yes
C92 . H921 . 0.878 no
C93 . C94 . 1.393(9) yes
C93 . C96 . 1.500(9) yes
C94 . H941 . 0.950 no
C97 . C98 . 1.397(10) yes
C97 . C102 . 1.383(10) yes
C97 . B2 . 1.641(10) yes
C98 . C99 . 1.377(10) yes
C98 . H981 . 0.950 no
C99 . C100 . 1.386(11) yes
C99 . C103 . 1.495(11) yes
C100 . C101 . 1.378(11) yes
C100 . H1001 . 0.890 no
C101 . C102 . 1.385(10) yes
C101 . C104 . 1.488(12) yes
C102 . H1021 . 0.918 no
C105 . C106 . 1.386(10) yes
C105 . C110 . 1.402(10) yes
C105 . B2 . 1.632(11) yes
C106 . C107 . 1.375(11) yes
C106 . H1061 . 0.908 no
C107 . C108 . 1.378(14) yes
C107 . C111 . 1.463(14) yes
C108 . C109 . 1.373(13) yes
C108 . H1081 . 0.950 no
C109 . C110 . 1.393(11) yes
C109 . C112 . 1.504(15) yes
C110 . H1101 . 0.952 no
C111 . F1380 . 1.26(2) yes
C111 . F1390 . 1.54(2) yes
C111 . F1371 . 1.324(17) yes
C111 . F1381 . 1.42(3) yes
C111 . F1391 . 1.10(3) yes
C111 . F1370 . 1.40(3) yes
C113 . C114 . 1.411(11) yes
C113 . C118 . 1.384(10) yes
C113 . B2 . 1.653(10) yes
C114 . C115 . 1.378(12) yes
C114 . H1141 . 0.956 no
C115 . C116 . 1.366(13) yes
C115 . C119 . 1.490(15) yes
C116 . C117 . 1.371(12) yes
C116 . H1161 . 0.966 no
C117 . C118 . 1.400(10) yes
C117 . C120 . 1.485(12) yes
C118 . H1181 . 0.924 no
C121 . C122 . 1.403(10) yes
C121 . C126 . 1.398(10) yes
C121 . B2 . 1.627(11) yes
C122 . C123 . 1.376(11) yes
C122 . H1221 . 0.926 no
C123 . C124 . 1.404(11) yes
C123 . C127 . 1.456(12) yes
C124 . C125 . 1.387(12) yes
C124 . H1241 . 1.048 no
C125 . C126 . 1.385(11) yes
C125 . C128 . 1.496(13) yes
C126 . H1261 . 0.920 no
N3 . N4 . 1.316(8) yes
N3 . Ir1 . 2.088(6) yes
N4 . N5 . 1.340(8) yes
N8 . N9 . 1.314(8) yes
N8 . Ir2 . 2.094(5) yes
N9 . N10 . 1.339(7) yes
Cl1 . Ir1 . 2.4117(14) yes
Cl2 . Ir2 . 2.3819(16) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C6 . 122.7(7) yes
C2 . C1 . N1 . 118.3(7) yes
C6 . C1 . N1 . 118.7(7) yes
C1 . C2 . C3 . 116.1(8) yes
C1 . C2 . C7 . 122.4(8) yes
C3 . C2 . C7 . 121.3(9) yes
C2 . C3 . C4 . 123.8(9) yes
C2 . C3 . H31 . 117.3 no
C4 . C3 . H31 . 118.9 no
C3 . C4 . C5 . 118.2(8) yes
C3 . C4 . C8 . 121.6(10) yes
C5 . C4 . C8 . 120.1(10) yes
C4 . C5 . C6 . 121.0(8) yes
C4 . C5 . H51 . 119.5 no
C6 . C5 . H51 . 119.4 no
C1 . C6 . C5 . 117.9(8) yes
C1 . C6 . C9 . 121.8(8) yes
C5 . C6 . C9 . 120.1(8) yes
C2 . C7 . H71 . 108.8 no
C2 . C7 . H72 . 109.7 no
H71 . C7 . H72 . 109.5 no
C2 . C7 . H73 . 109.9 no
H71 . C7 . H73 . 109.5 no
H72 . C7 . H73 . 109.5 no
C4 . C8 . H81 . 109.1 no
C4 . C8 . H82 . 109.6 no
H81 . C8 . H82 . 109.5 no
C4 . C8 . H83 . 109.6 no
H81 . C8 . H83 . 109.5 no
H82 . C8 . H83 . 109.5 no
C6 . C9 . H91 . 109.2 no
C6 . C9 . H92 . 109.6 no
H91 . C9 . H92 . 109.5 no
C6 . C9 . H93 . 109.5 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 109.5 no
C11 . C10 . N1 . 108.2(8) yes
C11 . C10 . H101 . 125.7 no
N1 . C10 . H101 . 126.1 no
C10 . C11 . N2 . 105.5(7) yes
C10 . C11 . H111 . 129.4 no
N2 . C11 . H111 . 125.1 no
N1 . C12 . N2 . 103.1(6) yes
N1 . C12 . Ir1 . 136.1(5) yes
N2 . C12 . Ir1 . 120.9(5) yes
C14 . C13 . N2 . 110.0(6) yes
C14 . C13 . H131 . 109.5 no
N2 . C13 . H131 . 109.5 no
C14 . C13 . H132 . 109.1 no
N2 . C13 . H132 . 109.2 no
H131 . C13 . H132 . 109.5 no
C13 . C14 . C15 . 134.5(7) yes
C13 . C14 . N3 . 118.7(6) yes
C15 . C14 . N3 . 106.8(6) yes
C14 . C15 . N5 . 105.0(6) yes
C14 . C15 . H151 . 127.4 no
N5 . C15 . H151 . 127.6 no
C17 . C16 . C21 . 121.4(8) yes
C17 . C16 . N5 . 120.6(8) yes
C21 . C16 . N5 . 118.0(7) yes
C16 . C17 . C18 . 118.7(9) yes
C16 . C17 . H171 . 120.7 no
C18 . C17 . H171 . 120.6 no
C17 . C18 . C19 . 121.2(9) yes
C17 . C18 . H181 . 114.3 no
C19 . C18 . H181 . 124.5 no
C18 . C19 . C20 . 118.2(9) yes
C18 . C19 . H191 . 119.9 no
C20 . C19 . H191 . 121.4 no
C19 . C20 . C21 . 121.8(9) yes
C19 . C20 . C22 . 118.9(8) yes
C21 . C20 . C22 . 119.3(8) yes
C20 . C21 . C16 . 118.5(8) yes
C20 . C21 . H211 . 121.8 no
C16 . C21 . H211 . 119.7 no
C20 . C22 . F2 . 111.7(8) yes
C20 . C22 . F3 . 113.1(7) yes
F2 . C22 . F3 . 104.8(9) yes
C20 . C22 . F1 . 113.0(9) yes
F2 . C22 . F1 . 106.8(8) yes
F3 . C22 . F1 . 106.8(8) yes
C24 . C23 . C28 . 121.8(7) yes
C24 . C23 . N6 . 117.8(7) yes
C28 . C23 . N6 . 119.8(7) yes
C23 . C24 . C25 . 117.4(7) yes
C23 . C24 . C29 . 123.0(7) yes
C25 . C24 . C29 . 119.3(7) yes
C24 . C25 . C26 . 122.3(7) yes
C24 . C25 . H251 . 117.0 no
C26 . C25 . H251 . 120.3 no
C25 . C26 . C27 . 117.9(7) yes
C25 . C26 . C30 . 121.0(8) yes
C27 . C26 . C30 . 121.0(9) yes
C26 . C27 . C28 . 121.8(8) yes
C26 . C27 . H271 . 119.6 no
C28 . C27 . H271 . 118.0 no
C27 . C28 . C23 . 118.4(7) yes
C27 . C28 . C31 . 118.9(7) yes
C23 . C28 . C31 . 122.6(7) yes
C24 . C29 . H291 . 109.5 no
C24 . C29 . H292 . 109.4 no
H291 . C29 . H292 . 109.5 no
C24 . C29 . H293 . 109.5 no
H291 . C29 . H293 . 109.5 no
H292 . C29 . H293 . 109.5 no
C26 . C30 . H301 . 109.4 no
C26 . C30 . H302 . 109.6 no
H301 . C30 . H302 . 109.5 no
C26 . C30 . H303 . 109.4 no
H301 . C30 . H303 . 109.5 no
H302 . C30 . H303 . 109.5 no
C28 . C31 . H311 . 107.2 no
C28 . C31 . H312 . 107.2 no
H311 . C31 . H312 . 110.9 no
C28 . C31 . H313 . 114.0 no
H311 . C31 . H313 . 109.8 no
H312 . C31 . H313 . 107.9 no
C33 . C32 . N6 . 107.4(7) yes
C33 . C32 . H321 . 131.0 no
N6 . C32 . H321 . 121.7 no
C32 . C33 . N7 . 106.5(7) yes
C32 . C33 . H331 . 126.7 no
N7 . C33 . H331 . 126.8 no
N6 . C34 . N7 . 104.2(6) yes
N6 . C34 . Ir2 . 135.0(5) yes
N7 . C34 . Ir2 . 120.5(5) yes
C36 . C35 . N7 . 109.9(5) yes
C36 . C35 . H351 . 108.6 no
N7 . C35 . H351 . 109.5 no
C36 . C35 . H352 . 112.7 no
N7 . C35 . H352 . 108.9 no
H351 . C35 . H352 . 107.2 no
C35 . C36 . C37 . 134.3(6) yes
C35 . C36 . N8 . 118.7(6) yes
C37 . C36 . N8 . 107.0(6) yes
C36 . C37 . N10 . 105.2(6) yes
C36 . C37 . H371 . 130.4 no
N10 . C37 . H371 . 124.4 no
C39 . C38 . C43 . 121.0(7) yes
C39 . C38 . N10 . 119.7(7) yes
C43 . C38 . N10 . 119.3(6) yes
C38 . C39 . C40 . 118.7(8) yes
C38 . C39 . H391 . 116.3 no
C40 . C39 . H391 . 124.6 no
C39 . C40 . C41 . 121.1(8) yes
C39 . C40 . H401 . 113.3 no
C41 . C40 . H401 . 125.5 no
C40 . C41 . C42 . 119.4(8) yes
C40 . C41 . H411 . 122.4 no
C42 . C41 . H411 . 118.2 no
C41 . C42 . C43 . 119.8(8) yes
C41 . C42 . C44 . 118.8(8) yes
C43 . C42 . C44 . 121.5(8) yes
C42 . C43 . C38 . 119.9(7) yes
C42 . C43 . H431 . 120.1 no
C38 . C43 . H431 . 119.9 no
C42 . C44 . F1041 . 111.5(15) yes
C42 . C44 . F1060 . 116.3(13) yes
F1041 . C44 . F1060 . 103.1(19) yes
C42 . C44 . F1051 . 111.8(14) yes
F1041 . C44 . F1051 . 105(2) yes
F1060 . C44 . F1051 . 108(2) yes
C42 . C44 . F1040 . 117.2(18) yes
C42 . C44 . F1061 . 109.9(15) yes
F1040 . C44 . F1061 . 108(2) yes
C42 . C44 . F1050 . 114.5(13) yes
F1040 . C44 . F1050 . 101(2) yes
F1061 . C44 . F1050 . 105(2) yes
C46 . C45 . C49 . 107.6(6) yes
C46 . C45 . C50 . 126.7(7) yes
C49 . C45 . C50 . 125.3(8) yes
C46 . C45 . Ir1 . 71.3(4) yes
C49 . C45 . Ir1 . 71.1(4) yes
C50 . C45 . Ir1 . 128.1(6) yes
C45 . C46 . C47 . 108.2(6) yes
C45 . C46 . C51 . 127.0(9) yes
C47 . C46 . C51 . 124.6(9) yes
C45 . C46 . Ir1 . 70.4(4) yes
C47 . C46 . Ir1 . 71.8(4) yes
C51 . C46 . Ir1 . 127.4(7) yes
C46 . C47 . C48 . 107.9(7) yes
C46 . C47 . C52 . 125.3(8) yes
C48 . C47 . C52 . 126.7(8) yes
C46 . C47 . Ir1 . 69.6(4) yes
C48 . C47 . Ir1 . 72.4(4) yes
C52 . C47 . Ir1 . 126.8(6) yes
C47 . C48 . C49 . 108.5(6) yes
C47 . C48 . C53 . 127.1(7) yes
C49 . C48 . C53 . 124.4(7) yes
C47 . C48 . Ir1 . 70.3(4) yes
C49 . C48 . Ir1 . 69.1(4) yes
C53 . C48 . Ir1 . 126.3(5) yes
C45 . C49 . C48 . 107.7(6) yes
C45 . C49 . C54 . 126.7(7) yes
C48 . C49 . C54 . 124.2(7) yes
C45 . C49 . Ir1 . 69.9(4) yes
C48 . C49 . Ir1 . 72.9(4) yes
C54 . C49 . Ir1 . 133.4(5) yes
C45 . C50 . H501 . 108.9 no
C45 . C50 . H502 . 109.9 no
H501 . C50 . H502 . 109.5 no
C45 . C50 . H503 . 109.6 no
H501 . C50 . H503 . 109.5 no
H502 . C50 . H503 . 109.5 no
C46 . C51 . H511 . 109.6 no
C46 . C51 . H512 . 109.2 no
H511 . C51 . H512 . 109.5 no
C46 . C51 . H513 . 109.7 no
H511 . C51 . H513 . 109.5 no
H512 . C51 . H513 . 109.5 no
C47 . C52 . H521 . 109.5 no
C47 . C52 . H522 . 109.6 no
H521 . C52 . H522 . 109.5 no
C47 . C52 . H523 . 109.3 no
H521 . C52 . H523 . 109.5 no
H522 . C52 . H523 . 109.5 no
C48 . C53 . H531 . 109.2 no
C48 . C53 . H532 . 109.7 no
H531 . C53 . H532 . 109.5 no
C48 . C53 . H533 . 109.4 no
H531 . C53 . H533 . 109.5 no
H532 . C53 . H533 . 109.5 no
C49 . C54 . H541 . 109.2 no
C49 . C54 . H542 . 109.7 no
H541 . C54 . H542 . 109.5 no
C49 . C54 . H543 . 109.5 no
H541 . C54 . H543 . 109.5 no
H542 . C54 . H543 . 109.5 no
C56 . C55 . C59 . 105.6(7) yes
C56 . C55 . C60 . 127.2(8) yes
C59 . C55 . C60 . 126.4(8) yes
C56 . C55 . Ir2 . 70.1(4) yes
C59 . C55 . Ir2 . 72.4(4) yes
C60 . C55 . Ir2 . 130.1(6) yes
C55 . C56 . C57 . 108.2(7) yes
C55 . C56 . C61 . 125.8(8) yes
C57 . C56 . C61 . 125.7(8) yes
C55 . C56 . Ir2 . 70.4(4) yes
C57 . C56 . Ir2 . 71.2(4) yes
C61 . C56 . Ir2 . 129.8(6) yes
C56 . C57 . C58 . 108.3(7) yes
C56 . C57 . C62 . 127.4(8) yes
C58 . C57 . C62 . 123.9(7) yes
C56 . C57 . Ir2 . 70.9(4) yes
C58 . C57 . Ir2 . 72.2(4) yes
C62 . C57 . Ir2 . 128.2(5) yes
C57 . C58 . C59 . 107.8(7) yes
C57 . C58 . C63 . 126.8(8) yes
C59 . C58 . C63 . 125.4(8) yes
C57 . C58 . Ir2 . 69.4(4) yes
C59 . C58 . Ir2 . 71.6(4) yes
C63 . C58 . Ir2 . 127.0(6) yes
C55 . C59 . C58 . 110.0(7) yes
C55 . C59 . C64 . 124.3(8) yes
C58 . C59 . C64 . 125.7(8) yes
C55 . C59 . Ir2 . 69.4(4) yes
C58 . C59 . Ir2 . 71.5(4) yes
C64 . C59 . Ir2 . 125.3(6) yes
C55 . C60 . H601 . 109.5 no
C55 . C60 . H602 . 109.5 no
H601 . C60 . H602 . 109.5 no
C55 . C60 . H603 . 109.4 no
H601 . C60 . H603 . 109.5 no
H602 . C60 . H603 . 109.5 no
C56 . C61 . H611 . 109.8 no
C56 . C61 . H612 . 109.2 no
H611 . C61 . H612 . 109.5 no
C56 . C61 . H613 . 109.5 no
H611 . C61 . H613 . 109.5 no
H612 . C61 . H613 . 109.5 no
C57 . C62 . H621 . 109.5 no
C57 . C62 . H622 . 109.5 no
H621 . C62 . H622 . 109.5 no
C57 . C62 . H623 . 109.4 no
H621 . C62 . H623 . 109.5 no
H622 . C62 . H623 . 109.5 no
C58 . C63 . H631 . 109.9 no
C58 . C63 . H632 . 109.2 no
H631 . C63 . H632 . 109.5 no
C58 . C63 . H633 . 109.4 no
H631 . C63 . H633 . 109.5 no
H632 . C63 . H633 . 109.5 no
C59 . C64 . H641 . 109.8 no
C59 . C64 . H642 . 109.1 no
H641 . C64 . H642 . 109.5 no
C59 . C64 . H643 . 109.6 no
H641 . C64 . H643 . 109.5 no
H642 . C64 . H643 . 109.5 no
C66 . C65 . C70 . 116.2(5) yes
C66 . C65 . B1 . 121.6(5) yes
C70 . C65 . B1 . 122.0(5) yes
C65 . C66 . C67 . 122.3(5) yes
C65 . C66 . H661 . 122.1 no
C67 . C66 . H661 . 115.5 no
C66 . C67 . C68 . 121.0(6) yes
C66 . C67 . C71 . 120.6(6) yes
C68 . C67 . C71 . 118.4(5) yes
C67 . C68 . C69 . 117.9(6) yes
C67 . C68 . H681 . 120.9 no
C69 . C68 . H681 . 121.1 no
C68 . C69 . C70 . 121.0(6) yes
C68 . C69 . C72 . 119.1(6) yes
C70 . C69 . C72 . 119.8(6) yes
C65 . C70 . C69 . 121.6(6) yes
C65 . C70 . H701 . 120.8 no
C69 . C70 . H701 . 117.5 no
C67 . C71 . F7 . 112.0(5) yes
C67 . C71 . F8 . 112.5(5) yes
F7 . C71 . F8 . 106.1(5) yes
C67 . C71 . F9 . 112.6(5) yes
F7 . C71 . F9 . 106.3(6) yes
F8 . C71 . F9 . 106.9(5) yes
C69 . C72 . F1101 . 115.3(8) yes
C69 . C72 . F1110 . 112.8(11) yes
F1101 . C72 . F1110 . 108.8(11) yes
C69 . C72 . F1120 . 110.7(7) yes
F1101 . C72 . F1120 . 106.6(10) yes
F1110 . C72 . F1120 . 101.5(10) yes
C69 . C72 . F1100 . 110.7(7) yes
C69 . C72 . F1111 . 113.8(10) yes
F1100 . C72 . F1111 . 101.2(10) yes
C69 . C72 . F1121 . 114.8(8) yes
F1100 . C72 . F1121 . 104.5(10) yes
F1111 . C72 . F1121 . 110.6(12) yes
C74 . C73 . C78 . 115.3(5) yes
C74 . C73 . B1 . 119.8(5) yes
C78 . C73 . B1 . 124.7(5) yes
C73 . C74 . C75 . 122.4(6) yes
C73 . C74 . H741 . 119.1 no
C75 . C74 . H741 . 118.5 no
C74 . C75 . C76 . 121.3(5) yes
C74 . C75 . C80 . 121.4(6) yes
C76 . C75 . C80 . 117.3(6) yes
C75 . C76 . C77 . 117.6(6) yes
C75 . C76 . H761 . 123.6 no
C77 . C76 . H761 . 118.2 no
C76 . C77 . C78 . 121.2(6) yes
C76 . C77 . C79 . 118.6(6) yes
C78 . C77 . C79 . 120.1(6) yes
C77 . C78 . C73 . 122.1(6) yes
C77 . C78 . H781 . 117.4 no
C73 . C78 . H781 . 120.4 no
C77 . C79 . F1140 . 117.1(9) yes
C77 . C79 . F1150 . 112.3(7) yes
F1140 . C79 . F1150 . 113.2(10) yes
C77 . C79 . F1131 . 109.5(7) yes
F1140 . C79 . F1131 . 105.6(9) yes
F1150 . C79 . F1131 . 96.7(9) yes
C77 . C79 . F1141 . 110.4(8) yes
C77 . C79 . F1151 . 113.9(8) yes
F1141 . C79 . F1151 . 95.7(12) yes
C77 . C79 . F1130 . 116.4(12) yes
F1141 . C79 . F1130 . 96.6(14) yes
F1151 . C79 . F1130 . 119.3(14) yes
C75 . C80 . F16 . 111.2(6) yes
C75 . C80 . F17 . 112.3(6) yes
F16 . C80 . F17 . 106.6(6) yes
C75 . C80 . F18 . 112.9(6) yes
F16 . C80 . F18 . 106.0(6) yes
F17 . C80 . F18 . 107.4(6) yes
C82 . C81 . C86 . 114.7(5) yes
C82 . C81 . B1 . 124.7(5) yes
C86 . C81 . B1 . 120.4(5) yes
C81 . C82 . C83 . 123.1(6) yes
C81 . C82 . H821 . 119.2 no
C83 . C82 . H821 . 117.7 no
C82 . C83 . C84 . 120.4(6) yes
C82 . C83 . C87 . 121.3(6) yes
C84 . C83 . C87 . 118.3(6) yes
C83 . C84 . C85 . 118.3(6) yes
C83 . C84 . H841 . 125.3 no
C85 . C84 . H841 . 116.4 no
C84 . C85 . C86 . 120.7(6) yes
C84 . C85 . C88 . 121.4(6) yes
C86 . C85 . C88 . 117.9(6) yes
C81 . C86 . C85 . 122.8(6) yes
C81 . C86 . H861 . 117.8 no
C85 . C86 . H861 . 119.4 no
C83 . C87 . F21 . 113.3(7) yes
C83 . C87 . F20 . 113.2(6) yes
F21 . C87 . F20 . 104.0(7) yes
C83 . C87 . F19 . 113.0(7) yes
F21 . C87 . F19 . 106.2(7) yes
F20 . C87 . F19 . 106.4(8) yes
C85 . C88 . F23 . 112.7(6) yes
C85 . C88 . F24 . 112.8(6) yes
F23 . C88 . F24 . 104.4(7) yes
C85 . C88 . F22 . 112.4(7) yes
F23 . C88 . F22 . 107.4(6) yes
F24 . C88 . F22 . 106.5(6) yes
C90 . C89 . C94 . 115.3(6) yes
C90 . C89 . B1 . 118.4(5) yes
C94 . C89 . B1 . 126.1(5) yes
C89 . C90 . C91 . 122.5(6) yes
C89 . C90 . H901 . 120.2 no
C91 . C90 . H901 . 117.2 no
C90 . C91 . C92 . 121.2(6) yes
C90 . C91 . C95 . 120.0(6) yes
C92 . C91 . C95 . 118.7(6) yes
C91 . C92 . C93 . 117.4(6) yes
C91 . C92 . H921 . 118.8 no
C93 . C92 . H921 . 123.5 no
C92 . C93 . C94 . 121.2(6) yes
C92 . C93 . C96 . 119.2(6) yes
C94 . C93 . C96 . 119.6(6) yes
C93 . C94 . C89 . 122.3(6) yes
C93 . C94 . H941 . 118.9 no
C89 . C94 . H941 . 118.9 no
C91 . C95 . F27 . 111.8(6) yes
C91 . C95 . F26 . 112.0(6) yes
F27 . C95 . F26 . 105.0(6) yes
C91 . C95 . F25 . 114.2(6) yes
F27 . C95 . F25 . 106.7(6) yes
F26 . C95 . F25 . 106.5(6) yes
C93 . C96 . F29 . 111.9(6) yes
C93 . C96 . F28 . 113.4(6) yes
F29 . C96 . F28 . 103.5(7) yes
C93 . C96 . F30 . 113.4(7) yes
F29 . C96 . F30 . 105.0(7) yes
F28 . C96 . F30 . 108.9(7) yes
C98 . C97 . C102 . 114.4(6) yes
C98 . C97 . B2 . 121.7(7) yes
C102 . C97 . B2 . 123.9(6) yes
C97 . C98 . C99 . 123.3(7) yes
C97 . C98 . H981 . 118.3 no
C99 . C98 . H981 . 118.4 no
C98 . C99 . C100 . 120.1(7) yes
C98 . C99 . C103 . 120.0(8) yes
C100 . C99 . C103 . 119.7(7) yes
C99 . C100 . C101 . 118.3(7) yes
C99 . C100 . H1001 . 114.7 no
C101 . C100 . H1001 . 126.8 no
C100 . C101 . C102 . 120.0(8) yes
C100 . C101 . C104 . 120.6(7) yes
C102 . C101 . C104 . 119.4(8) yes
C101 . C102 . C97 . 123.7(7) yes
C101 . C102 . H1021 . 112.5 no
C97 . C102 . H1021 . 123.7 no
C99 . C103 . F32 . 112.6(8) yes
C99 . C103 . F31 . 113.5(7) yes
F32 . C103 . F31 . 105.7(8) yes
C99 . C103 . F33 . 112.7(8) yes
F32 . C103 . F33 . 106.3(7) yes
F31 . C103 . F33 . 105.4(8) yes
C101 . C104 . F35 . 112.3(8) yes
C101 . C104 . F34 . 113.4(7) yes
F35 . C104 . F34 . 104.8(8) yes
C101 . C104 . F36 . 113.6(8) yes
F35 . C104 . F36 . 105.1(7) yes
F34 . C104 . F36 . 106.8(9) yes
C106 . C105 . C110 . 115.6(7) yes
C106 . C105 . B2 . 119.5(7) yes
C110 . C105 . B2 . 124.8(7) yes
C105 . C106 . C107 . 123.3(8) yes
C105 . C106 . H1061 . 114.7 no
C107 . C106 . H1061 . 121.7 no
C106 . C107 . C108 . 120.4(8) yes
C106 . C107 . C111 . 120.9(10) yes
C108 . C107 . C111 . 118.6(9) yes
C107 . C108 . C109 . 118.3(8) yes
C107 . C108 . H1081 . 121.0 no
C109 . C108 . H1081 . 120.7 no
C108 . C109 . C110 . 121.2(9) yes
C108 . C109 . C112 . 119.1(9) yes
C110 . C109 . C112 . 119.7(9) yes
C105 . C110 . C109 . 121.3(8) yes
C105 . C110 . H1101 . 119.8 no
C109 . C110 . H1101 . 118.5 no
C107 . C111 . F1380 . 118.2(15) yes
C107 . C111 . F1390 . 107.5(11) yes
F1380 . C111 . F1390 . 106.3(13) yes
C107 . C111 . F1371 . 115.6(11) yes
F1380 . C111 . F1371 . 112.5(13) yes
F1390 . C111 . F1371 . 92.9(14) yes
C107 . C111 . F1381 . 110.4(14) yes
C107 . C111 . F1391 . 126(2) yes
F1381 . C111 . F1391 . 92(2) yes
C107 . C111 . F1370 . 112.3(15) yes
F1381 . C111 . F1370 . 98.4(19) yes
F1391 . C111 . F1370 . 112(2) yes
C109 . C112 . F41 . 110.9(14) yes
C109 . C112 . F42 . 114.3(11) yes
F41 . C112 . F42 . 105.7(11) yes
C109 . C112 . F40 . 113.8(10) yes
F41 . C112 . F40 . 104.5(12) yes
F42 . C112 . F40 . 106.8(15) yes
C114 . C113 . C118 . 115.4(7) yes
C114 . C113 . B2 . 119.9(7) yes
C118 . C113 . B2 . 124.6(7) yes
C113 . C114 . C115 . 122.0(8) yes
C113 . C114 . H1141 . 117.7 no
C115 . C114 . H1141 . 120.0 no
C114 . C115 . C116 . 121.0(9) yes
C114 . C115 . C119 . 118.4(9) yes
C116 . C115 . C119 . 120.6(9) yes
C115 . C116 . C117 . 119.1(8) yes
C115 . C116 . H1161 . 122.6 no
C117 . C116 . H1161 . 118.3 no
C116 . C117 . C118 . 120.1(8) yes
C116 . C117 . C120 . 120.1(7) yes
C118 . C117 . C120 . 119.7(8) yes
C117 . C118 . C113 . 122.4(7) yes
C117 . C118 . H1181 . 113.8 no
C113 . C118 . H1181 . 123.7 no
C115 . C119 . F45 . 112.0(13) yes
C115 . C119 . F44 . 113.7(11) yes
F45 . C119 . F44 . 102.3(12) yes
C115 . C119 . F43 . 113.3(12) yes
F45 . C119 . F43 . 104.7(13) yes
F44 . C119 . F43 . 109.9(15) yes
C117 . C120 . F48 . 112.3(8) yes
C117 . C120 . F46 . 112.5(8) yes
F48 . C120 . F46 . 102.9(7) yes
C117 . C120 . F47 . 114.9(7) yes
F48 . C120 . F47 . 104.8(8) yes
F46 . C120 . F47 . 108.4(9) yes
C122 . C121 . C126 . 114.6(7) yes
C122 . C121 . B2 . 119.4(6) yes
C126 . C121 . B2 . 125.9(7) yes
C121 . C122 . C123 . 123.0(7) yes
C121 . C122 . H1221 . 121.2 no
C123 . C122 . H1221 . 115.6 no
C122 . C123 . C124 . 121.3(8) yes
C122 . C123 . C127 . 120.6(8) yes
C124 . C123 . C127 . 118.1(8) yes
C123 . C124 . C125 . 116.6(8) yes
C123 . C124 . H1241 . 115.8 no
C125 . C124 . H1241 . 127.6 no
C124 . C125 . C126 . 121.4(8) yes
C124 . C125 . C128 . 119.9(8) yes
C126 . C125 . C128 . 118.7(8) yes
C121 . C126 . C125 . 123.0(8) yes
C121 . C126 . H1261 . 116.2 no
C125 . C126 . H1261 . 120.7 no
C123 . C127 . F50 . 112.2(9) yes
C123 . C127 . F51 . 117.4(9) yes
F50 . C127 . F51 . 102.6(9) yes
C123 . C127 . F49 . 113.2(9) yes
F50 . C127 . F49 . 100.3(10) yes
F51 . C127 . F49 . 109.3(10) yes
C125 . C128 . F54 . 112.9(10) yes
C125 . C128 . F53 . 112.4(8) yes
F54 . C128 . F53 . 105.9(11) yes
C125 . C128 . F52 . 112.6(10) yes
F54 . C128 . F52 . 106.3(8) yes
F53 . C128 . F52 . 106.2(11) yes
C1 . N1 . C10 . 121.4(7) yes
C1 . N1 . C12 . 127.1(6) yes
C10 . N1 . C12 . 111.4(7) yes
C13 . N2 . C11 . 125.1(6) yes
C13 . N2 . C12 . 123.0(6) yes
C11 . N2 . C12 . 111.8(7) yes
C14 . N3 . N4 . 111.5(6) yes
C14 . N3 . Ir1 . 124.2(5) yes
N4 . N3 . Ir1 . 124.3(4) yes
N3 . N4 . N5 . 105.0(6) yes
C16 . N5 . C15 . 130.7(6) yes
C16 . N5 . N4 . 117.6(6) yes
C15 . N5 . N4 . 111.7(6) yes
C23 . N6 . C32 . 120.1(6) yes
C23 . N6 . C34 . 129.7(6) yes
C32 . N6 . C34 . 110.2(6) yes
C35 . N7 . C33 . 124.2(6) yes
C35 . N7 . C34 . 124.0(6) yes
C33 . N7 . C34 . 111.7(6) yes
C36 . N8 . N9 . 111.1(5) yes
C36 . N8 . Ir2 . 123.8(4) yes
N9 . N8 . Ir2 . 124.9(4) yes
N8 . N9 . N10 . 104.8(5) yes
C38 . N10 . C37 . 129.4(6) yes
C38 . N10 . N9 . 118.7(6) yes
C37 . N10 . N9 . 111.9(6) yes
C89 . B1 . C65 . 110.0(5) yes
C89 . B1 . C73 . 112.0(5) yes
C65 . B1 . C73 . 105.3(5) yes
C89 . B1 . C81 . 104.0(5) yes
C65 . B1 . C81 . 113.9(5) yes
C73 . B1 . C81 . 112.0(5) yes
C113 . B2 . C97 . 106.2(6) yes
C113 . B2 . C105 . 112.7(6) yes
C97 . B2 . C105 . 109.2(6) yes
C113 . B2 . C121 . 111.6(6) yes
C97 . B2 . C121 . 113.0(6) yes
C105 . B2 . C121 . 104.4(6) yes
C49 . Ir1 . C47 . 63.8(3) yes
C49 . Ir1 . C46 . 64.3(3) yes
C47 . Ir1 . C46 . 38.6(3) yes
C49 . Ir1 . C45 . 39.0(3) yes
C47 . Ir1 . C45 . 64.4(3) yes
C46 . Ir1 . C45 . 38.4(3) yes
C49 . Ir1 . C48 . 38.0(2) yes
C47 . Ir1 . C48 . 37.2(3) yes
C46 . Ir1 . C48 . 63.4(3) yes
C45 . Ir1 . C48 . 64.0(3) yes
C49 . Ir1 . Cl1 . 110.00(19) yes
C47 . Ir1 . Cl1 . 105.3(2) yes
C46 . Ir1 . Cl1 . 143.5(2) yes
C45 . Ir1 . Cl1 . 148.9(2) yes
C48 . Ir1 . Cl1 . 89.80(18) yes
C49 . Ir1 . N3 . 157.9(3) yes
C47 . Ir1 . N3 . 99.7(3) yes
C46 . Ir1 . N3 . 93.6(3) yes
C45 . Ir1 . N3 . 122.1(3) yes
C48 . Ir1 . N3 . 133.7(2) yes
C49 . Ir1 . C12 . 108.9(3) yes
C47 . Ir1 . C12 . 161.8(3) yes
C46 . Ir1 . C12 . 123.4(3) yes
C45 . Ir1 . C12 . 99.1(3) yes
C48 . Ir1 . C12 . 144.1(3) yes
Cl1 . Ir1 . N3 . 87.76(17) yes
Cl1 . Ir1 . C12 . 92.9(2) yes
N3 . Ir1 . C12 . 82.3(2) yes
C57 . Ir2 . C55 . 64.9(3) yes
C57 . Ir2 . C56 . 37.9(3) yes
C55 . Ir2 . C56 . 39.5(3) yes
C57 . Ir2 . C58 . 38.4(3) yes
C55 . Ir2 . C58 . 64.0(3) yes
C56 . Ir2 . C58 . 63.7(3) yes
C57 . Ir2 . C59 . 63.1(3) yes
C55 . Ir2 . C59 . 38.2(3) yes
C56 . Ir2 . C59 . 63.7(3) yes
C58 . Ir2 . C59 . 36.9(3) yes
C57 . Ir2 . N8 . 95.1(3) yes
C55 . Ir2 . N8 . 158.8(3) yes
C56 . Ir2 . N8 . 126.5(3) yes
C58 . Ir2 . N8 . 96.2(2) yes
C59 . Ir2 . N8 . 127.7(3) yes
C57 . Ir2 . C34 . 122.0(3) yes
C55 . Ir2 . C34 . 112.6(3) yes
C56 . Ir2 . C34 . 100.8(3) yes
C58 . Ir2 . C34 . 160.4(3) yes
C59 . Ir2 . C34 . 148.9(3) yes
C57 . Ir2 . Cl2 . 147.7(2) yes
C55 . Ir2 . Cl2 . 105.4(2) yes
C56 . Ir2 . Cl2 . 144.8(2) yes
C58 . Ir2 . Cl2 . 109.3(2) yes
C59 . Ir2 . Cl2 . 89.9(2) yes
N8 . Ir2 . C34 . 83.4(2) yes
N8 . Ir2 . Cl2 . 87.75(16) yes
C34 . Ir2 . Cl2 . 90.31(18) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C126 . H1261 . C98 . 124.1(2) 0.920 2.500 3.110(12) yes
C54 . H542 . C9 . 180.0(3) 0.950 2.449 3.399(12) yes


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene, cyclohexane'
####################################################################### 
# 
# 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_global
_database_code_depnum_ccdc_archive 'CCDC 1529838'
_audit_update_record             
;
2017-01-26 deposited with the CCDC.
2017-05-26 downloaded from the CCDC.
;
_audit_creation_date             2016-08-03
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'MBP_CS_12_0m_a.res in P2(1)/n'
_chemical_name_systematic        .
_chemical_melting_point          'not measured'


_cell_length_a                   13.8387(6)
_cell_length_b                   13.6213(6)
_cell_length_c                   34.0809(16)
_cell_angle_alpha                90
_cell_angle_beta                 93.1450(10)
_cell_angle_gamma                90
_cell_volume                     6414.6(3)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ir -1.4442 7.9887 27.3049 1.5928 16.7296 8.8655 15.6115 0.4179 5.8338 45.0011
11.4722 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C65 H50 B1 Cl1 F24 Ir1 N5 
# Dc =      1.65 Fooo =   3136.00 Mu =     22.38 M =   1595.58
# Found Formula = C64 H50 B1 Cl1 F24.00 Ir1 N5 
# Dc =      1.64 FOOO =   3136.00 Mu =     22.38 M =   1583.57

_chemical_formula_sum            'C64 H50 B1 Cl1 F24.00 Ir1 N5'
_chemical_formula_moiety         'C64 H50 B1 Cl1 F24.00 Ir1 N5'
_chemical_compound_source        SYN
_chemical_formula_weight         1583.57


_cell_measurement_reflns_used    9878
_cell_measurement_theta_min      4.673
_cell_measurement_theta_max      54.115
_cell_measurement_temperature    150

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.060
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3136
_exptl_absorpt_coefficient_mu    2.238

# Sheldrick geometric approximatio 0.84 0.87 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.87
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      150
_diffrn_reflns_number            14092
_reflns_number_total             14092
_diffrn_reflns_av_R_equivalents  0.039
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 14092 
# Theoretical number of reflections is about 28334 


_diffrn_reflns_theta_min         1.197
_diffrn_reflns_theta_max         27.111
_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        27.111
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       43
_reflns_limit_h_min              -17
_reflns_limit_h_max              17
_reflns_limit_k_min              0
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              43

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.73
_refine_diff_density_max         0.96


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         14066
_refine_ls_number_restraints     218
_refine_ls_number_parameters     1027
_oxford_refine_ls_R_factor_ref   0.0361
_refine_ls_wR_factor_ref         0.0701
_refine_ls_goodness_of_fit_ref   0.9863
_refine_ls_shift/su_max          0.0015548
_refine_ls_shift/su_mean         0.0000240


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        14067
_refine_ls_R_factor_all          0.0361
_refine_ls_wR_factor_all         0.0701

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                12092
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_gt          0.0675

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² +11.37P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
F40 F 0.6465(14) 0.4308(12) 0.5274(5) 0.0569 0.2000 Uani D U . . . .
F28 F 0.14468(15) 0.0160(2) 0.32609(7) 0.0611 1.0000 Uani . . . . . .
F29 F 0.26507(19) 0.05112(19) 0.29233(6) 0.0589 1.0000 Uani . . . . . .
F30 F 0.24174(17) -0.09667(17) 0.30942(7) 0.0525 1.0000 Uani . U . . . .
F10 F 0.7231(5) 0.0494(6) 0.4081(3) 0.0604 0.5000 Uani . U . . . .
F11 F 0.7440(8) 0.0801(7) 0.3998(3) 0.0734 0.5000 Uani . U . . . .
F20 F 0.8354(4) 0.1451(5) 0.4266(2) 0.0529 0.5000 Uani . U . . . .
F21 F 0.8352(5) 0.1208(6) 0.4483(3) 0.0806 0.5000 Uani . U . . . .
F242 F 0.7688(6) 0.0570(6) 0.46854(17) 0.0781 0.5000 Uani . . . . . .
F31 F 0.7196(6) 0.0241(5) 0.4533(3) 0.0864 0.5000 Uani . U . . . .
F240 F 0.4317(5) -0.1016(5) 0.48284(19) 0.0573 0.5000 Uani . U . . . .
F241 F 0.3757(6) -0.1094(6) 0.4797(2) 0.0710 0.5000 Uani . U . . . .
F41 F 0.6175(9) 0.4593(8) 0.5189(3) 0.0467 0.4000 Uani . U . . . .
F42 F 0.6106(9) 0.4888(7) 0.5066(4) 0.0531 0.4000 Uani . U . . . .
F50 F 0.6148(13) 0.5175(9) 0.4774(6) 0.0543 0.2000 Uani . U . . . .
F51 F 0.6786(10) 0.5098(7) 0.4643(3) 0.0659 0.4000 Uani . U . . . .
F52 F 0.7279(7) 0.4976(7) 0.4704(3) 0.0497 0.4000 Uani . U . . . .
F60 F 0.7600(14) 0.4630(14) 0.4893(7) 0.0565 0.2000 Uani . U . . . .
F61 F 0.7655(6) 0.4309(8) 0.5073(4) 0.0526 0.4000 Uani . U . . . .
F62 F 0.7428(8) 0.4112(7) 0.5228(3) 0.0614 0.4000 Uani . U . . . .
F160 F 0.1639(11) 0.5786(12) 0.3570(6) 0.0522 0.2000 Uani . U . . . .
F161 F 0.2188(9) 0.6182(7) 0.3421(3) 0.0553 0.4100 Uani . U . . . .
F162 F 0.2553(7) 0.6377(8) 0.3426(4) 0.0477 0.3900 Uani . U . . . .
F170 F 0.2923(12) 0.6609(10) 0.3701(7) 0.0661 0.2000 Uani . U . . . .
F171 F 0.3246(9) 0.6422(11) 0.3946(5) 0.0491 0.4100 Uani D U . . . .
F172 F 0.2978(9) 0.6335(12) 0.3985(6) 0.0589 0.3900 Uani . U . . . .
F180 F 0.2289(14) 0.5902(12) 0.4145(5) 0.0599 0.2000 Uani . U . . . .
F181 F 0.1907(7) 0.5645(7) 0.4012(3) 0.0469 0.4100 Uani . U . . . .
F182 F 0.1717(7) 0.5562(7) 0.3830(4) 0.0498 0.3900 Uani . U . . . .
F25 F 0.25793(18) 0.34995(19) 0.58771(6) 0.0574 1.0000 Uani . . . . . .
F26 F 0.32485(18) 0.20950(19) 0.59173(6) 0.0558 1.0000 Uani . . . . . .
F27 F 0.40693(16) 0.33313(18) 0.57425(6) 0.0501 1.0000 Uani . . . . . .
Cl1 Cl -0.18232(5) 0.45112(5) 0.27248(2) 0.0271 1.0000 Uani . . . . . .
F7 F 0.03792(15) 0.1744(2) 0.43571(6) 0.0553 1.0000 Uani . . . . . .
F8 F 0.03727(18) 0.1161(2) 0.49346(7) 0.0663 1.0000 Uani . . . . . .
F9 F -0.00345(17) 0.2644(2) 0.48309(9) 0.0771 1.0000 Uani . . . . . .
F13 F 0.3962(2) 0.3190(2) 0.26177(7) 0.0651 1.0000 Uani . . . . . .
F14 F 0.53566(19) 0.3338(3) 0.28721(7) 0.0833 1.0000 Uani . . . . . .
F15 F 0.4590(3) 0.4598(2) 0.26518(8) 0.0833 1.0000 Uani . . . . . .
B1 B 0.3978(2) 0.2419(2) 0.42253(10) 0.0206 1.0000 Uani . . . . . .
C1 C -0.6191(3) 0.4007(4) 0.06015(12) 0.0539 1.0000 Uani . . . . . .
C2 C -0.5404(2) 0.3654(3) 0.08888(10) 0.0393 1.0000 Uani . . . . . .
C3 C -0.4547(3) 0.4175(3) 0.09448(11) 0.0374 1.0000 Uani . . . . . .
C4 C -0.3820(2) 0.3865(3) 0.12078(10) 0.0326 1.0000 Uani . . . . . .
C5 C -0.3948(2) 0.3022(3) 0.14207(9) 0.0291 1.0000 Uani . . . . . .
C6 C -0.4786(3) 0.2489(3) 0.13727(13) 0.0535 1.0000 Uani . . . . . .
C7 C -0.5502(3) 0.2812(4) 0.11013(14) 0.0590 1.0000 Uani . . . . . .
C8 C -0.2880(2) 0.1775(2) 0.17795(9) 0.0282 1.0000 Uani . . . . . .
C9 C -0.2089(2) 0.1886(2) 0.20293(9) 0.0240 1.0000 Uani . . . . . .
C10 C -0.1400(2) 0.1184(2) 0.22285(9) 0.0252 1.0000 Uani . . . . . .
C11 C -0.1002(2) 0.2343(2) 0.27750(9) 0.0229 1.0000 Uani . . . . . .
C12 C -0.1420(3) 0.0794(3) 0.29486(10) 0.0353 1.0000 Uani . . . . . .
C13 C -0.1264(3) 0.1313(3) 0.32780(11) 0.0402 1.0000 Uani . . . . . .
C14 C -0.0850(2) 0.3017(2) 0.34672(9) 0.0284 1.0000 Uani . . . . . .
C15 C 0.0086(2) 0.3162(3) 0.36209(9) 0.0303 1.0000 Uani . . . . . .
C16 C 0.0242(3) 0.3868(3) 0.39105(10) 0.0361 1.0000 Uani . . . . . .
C17 C -0.0517(3) 0.4399(3) 0.40562(10) 0.0396 1.0000 Uani . . . . . .
C18 C -0.1452(3) 0.4193(3) 0.39083(11) 0.0401 1.0000 Uani . . . . . .
C19 C -0.1642(2) 0.3497(3) 0.36160(10) 0.0341 1.0000 Uani . . . . . .
C20 C 0.0907(3) 0.2524(3) 0.35007(10) 0.0382 1.0000 Uani . . . . . .
C21 C -0.0337(4) 0.5146(3) 0.43789(13) 0.0585 1.0000 Uani . . . . . .
C22 C -0.2667(3) 0.3251(3) 0.34846(12) 0.0478 1.0000 Uani . . . . . .
C23 C 0.0768(2) 0.3201(2) 0.22962(9) 0.0269 1.0000 Uani . . . . . .
C24 C 0.0665(2) 0.4121(2) 0.24962(9) 0.0295 1.0000 Uani . . . . . .
C25 C 0.0112(2) 0.4762(2) 0.22311(10) 0.0295 1.0000 Uani . . . . . .
C26 C -0.0165(2) 0.4242(2) 0.18874(9) 0.0265 1.0000 Uani . . . . . .
C27 C 0.0230(2) 0.3257(2) 0.19274(9) 0.0247 1.0000 Uani . . . . . .
C28 C 0.1389(2) 0.2347(3) 0.24263(10) 0.0367 1.0000 Uani . . . . . .
C29 C 0.1198(3) 0.4463(3) 0.28656(11) 0.0473 1.0000 Uani . . . . . .
C30 C -0.0109(3) 0.5815(3) 0.23099(13) 0.0475 1.0000 Uani . . . . . .
C31 C -0.0727(2) 0.4646(3) 0.15348(10) 0.0364 1.0000 Uani . . . . . .
C32 C 0.0170(3) 0.2493(3) 0.16144(10) 0.0352 1.0000 Uani . . . . . .
C33 C 0.5127(2) 0.2512(2) 0.43693(8) 0.0205 1.0000 Uani . . . . . .
C34 C 0.5820(2) 0.1795(2) 0.43035(8) 0.0212 1.0000 Uani . . . . . .
C35 C 0.6784(2) 0.1897(2) 0.44314(9) 0.0245 1.0000 Uani . . . . . .
C36 C 0.7106(2) 0.2726(2) 0.46306(9) 0.0267 1.0000 Uani . . . . . .
C37 C 0.6437(2) 0.3454(2) 0.46960(9) 0.0267 1.0000 Uani . . . . . .
C38 C 0.5480(2) 0.3357(2) 0.45629(9) 0.0249 1.0000 Uani . . . . . .
C39 C 0.7471(2) 0.1079(3) 0.43696(11) 0.0360 1.0000 Uani . . . . . .
C40 C 0.6757(3) 0.4360(3) 0.49086(12) 0.0434 1.0000 Uani D U . . . .
C41 C 0.3252(2) 0.2517(2) 0.45941(8) 0.0210 1.0000 Uani . . . . . .
C42 C 0.2267(2) 0.2297(2) 0.45216(9) 0.0248 1.0000 Uani . . . . . .
C43 C 0.1620(2) 0.2269(2) 0.48145(9) 0.0271 1.0000 Uani . . . . . .
C44 C 0.1923(2) 0.2480(2) 0.52012(9) 0.0286 1.0000 Uani . . . . . .
C45 C 0.2884(2) 0.2709(2) 0.52814(9) 0.0258 1.0000 Uani . . . . . .
C46 C 0.3537(2) 0.2717(2) 0.49847(9) 0.0232 1.0000 Uani . . . . . .
C47 C 0.0591(3) 0.1966(3) 0.47329(11) 0.0401 1.0000 Uani . . . . . .
C48 C 0.3204(3) 0.2910(3) 0.56979(10) 0.0372 1.0000 Uani . . . . . .
C49 C 0.3777(2) 0.3268(2) 0.38923(9) 0.0231 1.0000 Uani . . . . . .
C50 C 0.4204(2) 0.3202(2) 0.35304(9) 0.0271 1.0000 Uani . . . . . .
C51 C 0.4088(2) 0.3919(2) 0.32421(9) 0.0290 1.0000 Uani . . . . . .
C52 C 0.3553(2) 0.4755(2) 0.33121(10) 0.0329 1.0000 Uani . . . . . .
C53 C 0.3138(2) 0.4853(2) 0.36676(10) 0.0301 1.0000 Uani . . . . . .
C54 C 0.3242(2) 0.4122(2) 0.39530(10) 0.0267 1.0000 Uani . . . . . .
C55 C 0.4501(3) 0.3773(3) 0.28492(11) 0.0395 1.0000 Uani . . . . . .
C56 C 0.2580(3) 0.5766(3) 0.37497(13) 0.0430 1.0000 Uani D . . . . .
C57 C 0.3737(2) 0.1315(2) 0.40521(8) 0.0207 1.0000 Uani . . . . . .
C58 C 0.3234(2) 0.1090(2) 0.36964(9) 0.0222 1.0000 Uani . . . . . .
C59 C 0.2981(2) 0.0134(2) 0.35927(9) 0.0253 1.0000 Uani . . . . . .
C60 C 0.3238(2) -0.0648(2) 0.38352(9) 0.0260 1.0000 Uani . . . . . .
C61 C 0.3741(2) -0.0445(2) 0.41908(9) 0.0244 1.0000 Uani . . . . . .
C62 C 0.3961(2) 0.0511(2) 0.42964(9) 0.0228 1.0000 Uani . . . . . .
C63 C 0.2377(2) -0.0046(3) 0.32221(11) 0.0351 1.0000 Uani . . . . . .
C64 C 0.4063(3) -0.1258(3) 0.44593(11) 0.0349 1.0000 Uani . . . . . .
N1 N -0.1021(2) 0.2262(2) 0.31735(8) 0.0297 1.0000 Uani . . . . . .
N2 N -0.12555(19) 0.14302(18) 0.26445(8) 0.0257 1.0000 Uani . . . . . .
N3 N -0.19512(17) 0.28670(18) 0.20832(7) 0.0222 1.0000 Uani . . . . . .
N4 N -0.26136(18) 0.33723(18) 0.18782(8) 0.0245 1.0000 Uani . . . . . .
N5 N -0.31784(18) 0.26986(19) 0.16916(7) 0.0264 1.0000 Uani . . . . . .
Ir1 Ir -0.074990(8) 0.346846(8) 0.239325(3) 0.0195 1.0000 Uani . . . . . .
F230 F 0.4808(6) -0.1740(6) 0.43352(18) 0.0755 0.5000 Uani . U . . . .
F231 F 0.5032(5) -0.1272(4) 0.4492(2) 0.0692 0.5000 Uani . U . . . .
F220 F 0.3396(6) -0.1965(6) 0.4499(2) 0.0747 0.5000 Uani . U . . . .
F221 F 0.3795(6) -0.2109(4) 0.43363(19) 0.0613 0.5000 Uani . U . . . .
H11 H -0.6723 0.3566 0.0600 0.0655 1.0000 Uiso R . . . . .
H12 H -0.6396 0.4641 0.0677 0.0655 1.0000 Uiso R . . . . .
H13 H -0.5950 0.4037 0.0346 0.0655 1.0000 Uiso R . . . . .
H31 H -0.4459 0.4759 0.0798 0.0449 1.0000 Uiso R . . . . .
H41 H -0.3237 0.4230 0.1242 0.0392 1.0000 Uiso R . . . . .
H61 H -0.4876 0.1910 0.1522 0.0636 1.0000 Uiso R . . . . .
H71 H -0.6078 0.2437 0.1063 0.0704 1.0000 Uiso R . . . . .
H81 H -0.3162 0.1178 0.1686 0.0339 1.0000 Uiso R . . . . .
H101 H -0.1653 0.0537 0.2203 0.0304 1.0000 Uiso R . . . . .
H102 H -0.0797 0.1217 0.2109 0.0304 1.0000 Uiso R . . . . .
H121 H -0.1608 0.0124 0.2928 0.0427 1.0000 Uiso R . . . . .
H131 H -0.1309 0.1074 0.3538 0.0488 1.0000 Uiso R . . . . .
H161 H 0.0884 0.3992 0.4012 0.0434 1.0000 Uiso R . . . . .
H181 H -0.1978 0.4540 0.4011 0.0479 1.0000 Uiso R . . . . .
H201 H 0.1492 0.2729 0.3635 0.0461 1.0000 Uiso R . . . . .
H202 H 0.0778 0.1860 0.3566 0.0461 1.0000 Uiso R . . . . .
H203 H 0.0967 0.2579 0.3225 0.0461 1.0000 Uiso R . . . . .
H211 H -0.0934 0.5436 0.4441 0.0709 1.0000 Uiso R . . . . .
H212 H -0.0052 0.4831 0.4606 0.0709 1.0000 Uiso R . . . . .
H213 H 0.0087 0.5640 0.4293 0.0709 1.0000 Uiso R . . . . .
H221 H -0.3099 0.3657 0.3619 0.0573 1.0000 Uiso R . . . . .
H222 H -0.2791 0.2582 0.3542 0.0573 1.0000 Uiso R . . . . .
H223 H -0.2760 0.3357 0.3210 0.0573 1.0000 Uiso R . . . . .
H281 H 0.1316 0.1835 0.2237 0.0443 1.0000 Uiso R . . . . .
H282 H 0.1198 0.2116 0.2673 0.0443 1.0000 Uiso R . . . . .
H283 H 0.2047 0.2548 0.2450 0.0443 1.0000 Uiso R . . . . .
H291 H 0.0982 0.5102 0.2930 0.0566 1.0000 Uiso R . . . . .
H292 H 0.1078 0.4024 0.3074 0.0566 1.0000 Uiso R . . . . .
H293 H 0.1873 0.4480 0.2827 0.0566 1.0000 Uiso R . . . . .
H301 H -0.0482 0.6080 0.2093 0.0573 1.0000 Uiso R . . . . .
H302 H -0.0464 0.5863 0.2540 0.0573 1.0000 Uiso R . . . . .
H303 H 0.0479 0.6172 0.2347 0.0573 1.0000 Uiso R . . . . .
H311 H -0.0819 0.4145 0.1343 0.0437 1.0000 Uiso R . . . . .
H312 H -0.1339 0.4875 0.1610 0.0437 1.0000 Uiso R . . . . .
H313 H -0.0378 0.5175 0.1428 0.0437 1.0000 Uiso R . . . . .
H321 H -0.0239 0.2720 0.1400 0.0423 1.0000 Uiso R . . . . .
H322 H -0.0088 0.1905 0.1716 0.0423 1.0000 Uiso R . . . . .
H323 H 0.0798 0.2369 0.1527 0.0423 1.0000 Uiso R . . . . .
H341 H 0.5625 0.1215 0.4166 0.0253 1.0000 Uiso R . . . . .
H361 H 0.7765 0.2794 0.4720 0.0322 1.0000 Uiso R . . . . .
H381 H 0.5045 0.3882 0.4605 0.0299 1.0000 Uiso R . . . . .
H421 H 0.2037 0.2162 0.4259 0.0300 1.0000 Uiso R . . . . .
H441 H 0.1480 0.2467 0.5404 0.0343 1.0000 Uiso R . . . . .
H461 H 0.4198 0.2862 0.5051 0.0279 1.0000 Uiso R . . . . .
H501 H 0.4588 0.2643 0.3480 0.0325 1.0000 Uiso R . . . . .
H521 H 0.3475 0.5252 0.3118 0.0391 1.0000 Uiso R . . . . .
H541 H 0.2942 0.4206 0.4195 0.0318 1.0000 Uiso R . . . . .
H581 H 0.3060 0.1608 0.3520 0.0267 1.0000 Uiso R . . . . .
H601 H 0.3077 -0.1303 0.3762 0.0311 1.0000 Uiso R . . . . .
H621 H 0.4280 0.0628 0.4546 0.0277 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.16171(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
F40 . F42 . 1.16(2) yes
F40 . F62 . 1.38(2) yes
F40 . C40 . 1.334(19) yes
F28 . C63 . 1.331(4) yes
F29 . C63 . 1.342(4) yes
F30 . C63 . 1.329(4) yes
F10 . F31 . 1.583(13) yes
F10 . C39 . 1.295(9) yes
F11 . F20 . 1.758(12) yes
F11 . C39 . 1.321(10) yes
F20 . F21 . 0.810(9) yes
F20 . C39 . 1.385(7) yes
F21 . F242 . 1.464(12) yes
F21 . C39 . 1.271(7) yes
F242 . F31 . 0.946(9) yes
F242 . C39 . 1.301(7) yes
F31 . C39 . 1.335(8) yes
F240 . F241 . 0.784(8) yes
F240 . C64 . 1.329(7) yes
F240 . F231 . 1.592(11) yes
F241 . C64 . 1.268(8) yes
F241 . F220 . 1.622(12) yes
F41 . F50 . 1.619(18) yes
F41 . C40 . 1.321(13) yes
F42 . F50 . 1.073(18) yes
F42 . C40 . 1.292(12) yes
F50 . F51 . 1.017(17) yes
F50 . F52 . 1.619(17) yes
F50 . C40 . 1.454(14) yes
F51 . F60 . 1.52(2) yes
F51 . C40 . 1.355(10) yes
F52 . F60 . 0.90(2) yes
F52 . F61 . 1.615(14) yes
F52 . C40 . 1.330(9) yes
F60 . F61 . 0.75(2) yes
F60 . F62 . 1.37(2) yes
F60 . C40 . 1.227(18) yes
F61 . C40 . 1.336(11) yes
F62 . C40 . 1.430(10) yes
F160 . F161 . 1.08(2) yes
F160 . F162 . 1.60(2) yes
F160 . F181 . 1.544(18) yes
F160 . F182 . 0.936(17) yes
F160 . C56 . 1.409(12) yes
F161 . F170 . 1.48(2) yes
F161 . C56 . 1.342(11) yes
F162 . F170 . 1.09(2) yes
F162 . C56 . 1.381(12) yes
F170 . F171 . 0.96(3) yes
F170 . F172 . 1.04(3) yes
F170 . C56 . 1.257(16) yes
F171 . F180 . 1.68(2) yes
F171 . C56 . 1.424(15) yes
F172 . F180 . 1.27(2) yes
F172 . F181 . 1.762(16) yes
F172 . C56 . 1.225(18) yes
F180 . F181 . 0.760(15) yes
F180 . F182 . 1.378(17) yes
F180 . C56 . 1.438(17) yes
F181 . C56 . 1.337(11) yes
F182 . C56 . 1.270(10) yes
F25 . C48 . 1.350(4) yes
F26 . C48 . 1.338(4) yes
F27 . C48 . 1.329(4) yes
Cl1 . Ir1 . 2.3843(7) yes
F7 . C47 . 1.333(4) yes
F8 . C47 . 1.338(5) yes
F9 . C47 . 1.320(5) yes
F13 . C55 . 1.320(4) yes
F14 . C55 . 1.322(5) yes
F15 . C55 . 1.319(4) yes
B1 . C33 . 1.643(4) yes
B1 . C41 . 1.657(4) yes
B1 . C49 . 1.633(4) yes
B1 . C57 . 1.643(4) yes
C1 . C2 . 1.502(5) yes
C1 . H11 . 0.950 no
C1 . H12 . 0.950 no
C1 . H13 . 0.950 no
C2 . C3 . 1.387(5) yes
C2 . C7 . 1.366(6) yes
C3 . C4 . 1.377(5) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.375(5) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.371(5) yes
C5 . N5 . 1.439(4) yes
C6 . C7 . 1.390(5) yes
C6 . H61 . 0.950 no
C7 . H71 . 0.950 no
C8 . C9 . 1.358(4) yes
C8 . N5 . 1.353(4) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.488(4) yes
C9 . N3 . 1.360(4) yes
C10 . N2 . 1.460(4) yes
C10 . H101 . 0.950 no
C10 . H102 . 0.950 no
C11 . N1 . 1.364(4) yes
C11 . N2 . 1.360(4) yes
C11 . Ir1 . 2.053(3) yes
C12 . C13 . 1.334(5) yes
C12 . N2 . 1.380(4) yes
C12 . H121 . 0.950 no
C13 . N1 . 1.388(4) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.385(5) yes
C14 . C19 . 1.394(5) yes
C14 . N1 . 1.445(4) yes
C15 . C16 . 1.386(5) yes
C15 . C20 . 1.505(5) yes
C16 . C17 . 1.390(5) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.390(5) yes
C17 . C21 . 1.510(5) yes
C18 . C19 . 1.390(5) yes
C18 . H181 . 0.950 no
C19 . C22 . 1.503(5) yes
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C20 . H203 . 0.950 no
C21 . H211 . 0.950 no
C21 . H212 . 0.950 no
C21 . H213 . 0.950 no
C22 . H221 . 0.950 no
C22 . H222 . 0.950 no
C22 . H223 . 0.950 no
C23 . C24 . 1.438(5) yes
C23 . C27 . 1.428(4) yes
C23 . C28 . 1.499(4) yes
C23 . Ir1 . 2.175(3) yes
C24 . C25 . 1.445(5) yes
C24 . C29 . 1.498(5) yes
C24 . Ir1 . 2.162(3) yes
C25 . C26 . 1.404(5) yes
C25 . C30 . 1.494(5) yes
C25 . Ir1 . 2.215(3) yes
C26 . C27 . 1.452(4) yes
C26 . C31 . 1.499(4) yes
C26 . Ir1 . 2.212(3) yes
C27 . C32 . 1.489(4) yes
C27 . Ir1 . 2.163(3) yes
C28 . H281 . 0.950 no
C28 . H282 . 0.950 no
C28 . H283 . 0.950 no
C29 . H291 . 0.950 no
C29 . H292 . 0.950 no
C29 . H293 . 0.950 no
C30 . H301 . 0.950 no
C30 . H302 . 0.950 no
C30 . H303 . 0.950 no
C31 . H311 . 0.950 no
C31 . H312 . 0.950 no
C31 . H313 . 0.950 no
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C32 . H323 . 0.950 no
C33 . C34 . 1.395(4) yes
C33 . C38 . 1.401(4) yes
C34 . C35 . 1.388(4) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.378(4) yes
C35 . C39 . 1.488(4) yes
C36 . C37 . 1.383(4) yes
C36 . H361 . 0.950 no
C37 . C38 . 1.383(4) yes
C37 . C40 . 1.486(5) yes
C38 . H381 . 0.950 no
C41 . C42 . 1.405(4) yes
C41 . C46 . 1.394(4) yes
C42 . C43 . 1.378(4) yes
C42 . H421 . 0.950 no
C43 . C44 . 1.391(4) yes
C43 . C47 . 1.494(5) yes
C44 . C45 . 1.379(4) yes
C44 . H441 . 0.950 no
C45 . C46 . 1.393(4) yes
C45 . C48 . 1.489(4) yes
C46 . H461 . 0.950 no
C49 . C50 . 1.400(4) yes
C49 . C54 . 1.401(4) yes
C50 . C51 . 1.389(4) yes
C50 . H501 . 0.950 no
C51 . C52 . 1.385(5) yes
C51 . C55 . 1.498(5) yes
C52 . C53 . 1.375(5) yes
C52 . H521 . 0.950 no
C53 . C54 . 1.394(4) yes
C53 . C56 . 1.498(5) yes
C54 . H541 . 0.950 no
C57 . C58 . 1.398(4) yes
C57 . C62 . 1.400(4) yes
C58 . C59 . 1.390(4) yes
C58 . H581 . 0.950 no
C59 . C60 . 1.382(4) yes
C59 . C63 . 1.496(4) yes
C60 . C61 . 1.392(4) yes
C60 . H601 . 0.950 no
C61 . C62 . 1.381(4) yes
C61 . C64 . 1.489(4) yes
C62 . H621 . 0.950 no
C64 . F230 . 1.312(7) yes
C64 . F231 . 1.340(7) yes
C64 . F220 . 1.345(8) yes
C64 . F221 . 1.281(7) yes
N3 . N4 . 1.316(3) yes
N3 . Ir1 . 2.088(2) yes
N4 . N5 . 1.343(3) yes
F230 . F231 . 0.879(8) yes
F230 . F221 . 1.489(11) yes
F220 . F221 . 0.827(8) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F42 . F40 . F62 . 116.5(16) yes
F42 . F40 . C40 . 62.0(11) yes
F62 . F40 . C40 . 63.7(9) yes
F31 . F10 . C39 . 54.2(5) yes
F20 . F11 . C39 . 51.1(4) yes
F11 . F20 . F21 . 103.4(10) yes
F11 . F20 . C39 . 47.9(4) yes
F21 . F20 . C39 . 64.6(8) yes
F20 . F21 . F242 . 134.9(11) yes
F20 . F21 . C39 . 80.2(8) yes
F242 . F21 . C39 . 56.3(4) yes
F21 . F242 . F31 . 118.4(9) yes
F21 . F242 . C39 . 54.3(4) yes
F31 . F242 . C39 . 70.9(7) yes
F10 . F31 . F242 . 111.8(9) yes
F10 . F31 . C39 . 51.8(4) yes
F242 . F31 . C39 . 67.1(7) yes
F241 . F240 . C64 . 68.2(8) yes
F241 . F240 . F231 . 121.4(10) yes
C64 . F240 . F231 . 53.7(4) yes
F240 . F241 . C64 . 76.8(9) yes
F240 . F241 . F220 . 116.9(11) yes
C64 . F241 . F220 . 53.8(4) yes
F50 . F41 . C40 . 58.2(7) yes
F40 . F42 . F50 . 140.9(17) yes
F40 . F42 . C40 . 65.7(11) yes
F50 . F42 . C40 . 75.2(10) yes
F41 . F50 . F42 . 9.1(9) yes
F41 . F50 . F51 . 110.7(13) yes
F42 . F50 . F51 . 117.5(15) yes
F41 . F50 . F52 . 94.1(10) yes
F42 . F50 . F52 . 100.2(12) yes
F51 . F50 . F52 . 17.7(8) yes
F41 . F50 . C40 . 50.6(7) yes
F42 . F50 . C40 . 59.2(8) yes
F51 . F50 . C40 . 63.7(9) yes
F52 . F50 . C40 . 51.0(6) yes
F50 . F51 . F60 . 115.7(15) yes
F50 . F51 . C40 . 74.0(10) yes
F60 . F51 . C40 . 50.2(8) yes
F50 . F52 . F60 . 115.3(16) yes
F50 . F52 . F61 . 104.6(8) yes
F60 . F52 . F61 . 10.9(14) yes
F50 . F52 . C40 . 58.1(6) yes
F60 . F52 . C40 . 63.4(13) yes
F61 . F52 . C40 . 52.9(5) yes
F51 . F60 . F52 . 18.3(9) yes
F51 . F60 . F61 . 138(2) yes
F52 . F60 . F61 . 156(3) yes
F51 . F60 . F62 . 121.7(15) yes
F52 . F60 . F62 . 140(2) yes
F61 . F60 . F62 . 16.3(13) yes
F51 . F60 . C40 . 58.1(9) yes
F52 . F60 . C40 . 75.7(14) yes
F61 . F60 . C40 . 81.0(19) yes
F62 . F60 . C40 . 66.5(11) yes
F52 . F61 . F60 . 13.0(16) yes
F52 . F61 . C40 . 52.6(5) yes
F60 . F61 . C40 . 65.2(17) yes
F40 . F62 . F60 . 102.2(13) yes
F40 . F62 . C40 . 56.7(8) yes
F60 . F62 . C40 . 51.9(9) yes
F161 . F160 . F162 . 10.3(9) yes
F161 . F160 . F181 . 112.5(11) yes
F162 . F160 . F181 . 102.2(10) yes
F161 . F160 . F182 . 123.9(15) yes
F162 . F160 . F182 . 113.7(13) yes
F181 . F160 . F182 . 13.7(9) yes
F161 . F160 . C56 . 63.6(8) yes
F162 . F160 . C56 . 54.2(8) yes
F181 . F160 . C56 . 53.6(7) yes
F182 . F160 . C56 . 61.8(8) yes
F160 . F161 . F170 . 111.7(14) yes
F160 . F161 . C56 . 70.1(9) yes
F170 . F161 . C56 . 52.7(8) yes
F160 . F162 . F170 . 102.9(13) yes
F160 . F162 . C56 . 55.8(6) yes
F170 . F162 . C56 . 59.7(10) yes
F161 . F170 . F162 . 19.1(8) yes
F161 . F170 . F171 . 136.9(18) yes
F162 . F170 . F171 . 147.8(19) yes
F161 . F170 . F172 . 118.4(16) yes
F162 . F170 . F172 . 134.9(18) yes
F171 . F170 . F172 . 23.9(12) yes
F161 . F170 . C56 . 58.2(8) yes
F162 . F170 . C56 . 71.7(11) yes
F171 . F170 . C56 . 78.8(15) yes
F172 . F170 . C56 . 63.7(13) yes
F170 . F171 . F180 . 97.0(15) yes
F170 . F171 . C56 . 60.0(13) yes
F180 . F171 . C56 . 54.5(7) yes
F170 . F172 . F180 . 123.3(17) yes
F170 . F172 . F181 . 102.9(15) yes
F180 . F172 . F181 . 22.3(7) yes
F170 . F172 . C56 . 67.0(14) yes
F180 . F172 . C56 . 70.4(10) yes
F181 . F172 . C56 . 49.3(6) yes
F172 . F180 . F171 . 3.5(13) yes
F172 . F180 . F181 . 118(2) yes
F171 . F180 . F181 . 120(2) yes
F172 . F180 . F182 . 103.6(14) yes
F171 . F180 . F182 . 105.1(14) yes
F181 . F180 . F182 . 14.9(13) yes
F172 . F180 . C56 . 53.4(11) yes
F171 . F180 . C56 . 53.7(9) yes
F181 . F180 . C56 . 66.9(14) yes
F182 . F180 . C56 . 53.6(7) yes
F160 . F181 . F172 . 92.3(10) yes
F160 . F181 . F180 . 130.1(20) yes
F172 . F181 . F180 . 39.4(17) yes
F160 . F181 . C56 . 58.0(7) yes
F172 . F181 . C56 . 43.9(6) yes
F180 . F181 . C56 . 81.5(17) yes
F180 . F182 . F160 . 131.2(16) yes
F180 . F182 . C56 . 65.6(9) yes
F160 . F182 . C56 . 77.7(11) yes
C33 . B1 . C41 . 112.6(2) yes
C33 . B1 . C49 . 106.2(2) yes
C41 . B1 . C49 . 112.5(2) yes
C33 . B1 . C57 . 110.6(2) yes
C41 . B1 . C57 . 103.1(2) yes
C49 . B1 . C57 . 112.0(2) yes
C2 . C1 . H11 . 109.6 no
C2 . C1 . H12 . 109.3 no
H11 . C1 . H12 . 109.5 no
C2 . C1 . H13 . 109.5 no
H11 . C1 . H13 . 109.5 no
H12 . C1 . H13 . 109.5 no
C1 . C2 . C3 . 120.6(4) yes
C1 . C2 . C7 . 121.6(4) yes
C3 . C2 . C7 . 117.8(3) yes
C2 . C3 . C4 . 121.4(3) yes
C2 . C3 . H31 . 119.3 no
C4 . C3 . H31 . 119.2 no
C3 . C4 . C5 . 119.3(3) yes
C3 . C4 . H41 . 120.3 no
C5 . C4 . H41 . 120.4 no
C4 . C5 . C6 . 120.8(3) yes
C4 . C5 . N5 . 118.8(3) yes
C6 . C5 . N5 . 120.4(3) yes
C5 . C6 . C7 . 118.6(4) yes
C5 . C6 . H61 . 120.7 no
C7 . C6 . H61 . 120.7 no
C6 . C7 . C2 . 122.1(4) yes
C6 . C7 . H71 . 118.9 no
C2 . C7 . H71 . 119.0 no
C9 . C8 . N5 . 105.2(3) yes
C9 . C8 . H81 . 127.4 no
N5 . C8 . H81 . 127.4 no
C8 . C9 . C10 . 133.5(3) yes
C8 . C9 . N3 . 107.2(3) yes
C10 . C9 . N3 . 119.2(3) yes
C9 . C10 . N2 . 110.2(2) yes
C9 . C10 . H101 . 109.3 no
N2 . C10 . H101 . 109.3 no
C9 . C10 . H102 . 109.3 no
N2 . C10 . H102 . 109.3 no
H101 . C10 . H102 . 109.5 no
N1 . C11 . N2 . 103.5(3) yes
N1 . C11 . Ir1 . 134.7(2) yes
N2 . C11 . Ir1 . 121.7(2) yes
C13 . C12 . N2 . 105.9(3) yes
C13 . C12 . H121 . 127.0 no
N2 . C12 . H121 . 127.1 no
C12 . C13 . N1 . 108.0(3) yes
C12 . C13 . H131 . 126.0 no
N1 . C13 . H131 . 126.0 no
C15 . C14 . C19 . 122.2(3) yes
C15 . C14 . N1 . 118.5(3) yes
C19 . C14 . N1 . 118.9(3) yes
C14 . C15 . C16 . 118.3(3) yes
C14 . C15 . C20 . 121.3(3) yes
C16 . C15 . C20 . 120.3(3) yes
C15 . C16 . C17 . 121.6(3) yes
C15 . C16 . H161 . 119.2 no
C17 . C16 . H161 . 119.2 no
C16 . C17 . C18 . 118.2(3) yes
C16 . C17 . C21 . 120.9(4) yes
C18 . C17 . C21 . 120.9(4) yes
C17 . C18 . C19 . 122.2(3) yes
C17 . C18 . H181 . 118.9 no
C19 . C18 . H181 . 118.9 no
C14 . C19 . C18 . 117.3(3) yes
C14 . C19 . C22 . 122.3(3) yes
C18 . C19 . C22 . 120.3(3) yes
C15 . C20 . H201 . 109.5 no
C15 . C20 . H202 . 109.4 no
H201 . C20 . H202 . 109.5 no
C15 . C20 . H203 . 109.4 no
H201 . C20 . H203 . 109.5 no
H202 . C20 . H203 . 109.5 no
C17 . C21 . H211 . 109.4 no
C17 . C21 . H212 . 109.4 no
H211 . C21 . H212 . 109.5 no
C17 . C21 . H213 . 109.5 no
H211 . C21 . H213 . 109.5 no
H212 . C21 . H213 . 109.5 no
C19 . C22 . H221 . 109.5 no
C19 . C22 . H222 . 109.3 no
H221 . C22 . H222 . 109.5 no
C19 . C22 . H223 . 109.5 no
H221 . C22 . H223 . 109.5 no
H222 . C22 . H223 . 109.5 no
C24 . C23 . C27 . 108.1(3) yes
C24 . C23 . C28 . 127.4(3) yes
C27 . C23 . C28 . 124.4(3) yes
C24 . C23 . Ir1 . 70.16(17) yes
C27 . C23 . Ir1 . 70.31(17) yes
C28 . C23 . Ir1 . 128.9(2) yes
C23 . C24 . C25 . 107.0(3) yes
C23 . C24 . C29 . 127.8(3) yes
C25 . C24 . C29 . 123.9(3) yes
C23 . C24 . Ir1 . 71.13(17) yes
C25 . C24 . Ir1 . 72.69(17) yes
C29 . C24 . Ir1 . 131.6(2) yes
C24 . C25 . C26 . 109.2(3) yes
C24 . C25 . C30 . 125.0(3) yes
C26 . C25 . C30 . 125.8(3) yes
C24 . C25 . Ir1 . 68.77(17) yes
C26 . C25 . Ir1 . 71.40(17) yes
C30 . C25 . Ir1 . 126.9(2) yes
C25 . C26 . C27 . 107.7(3) yes
C25 . C26 . C31 . 126.1(3) yes
C27 . C26 . C31 . 126.2(3) yes
C25 . C26 . Ir1 . 71.62(18) yes
C27 . C26 . Ir1 . 68.79(16) yes
C31 . C26 . Ir1 . 127.1(2) yes
C26 . C27 . C23 . 107.9(3) yes
C26 . C27 . C32 . 124.9(3) yes
C23 . C27 . C32 . 126.8(3) yes
C26 . C27 . Ir1 . 72.45(17) yes
C23 . C27 . Ir1 . 71.26(17) yes
C32 . C27 . Ir1 . 127.3(2) yes
C23 . C28 . H281 . 109.3 no
C23 . C28 . H282 . 109.7 no
H281 . C28 . H282 . 109.5 no
C23 . C28 . H283 . 109.4 no
H281 . C28 . H283 . 109.5 no
H282 . C28 . H283 . 109.5 no
C24 . C29 . H291 . 109.4 no
C24 . C29 . H292 . 109.5 no
H291 . C29 . H292 . 109.5 no
C24 . C29 . H293 . 109.4 no
H291 . C29 . H293 . 109.5 no
H292 . C29 . H293 . 109.5 no
C25 . C30 . H301 . 109.4 no
C25 . C30 . H302 . 109.5 no
H301 . C30 . H302 . 109.5 no
C25 . C30 . H303 . 109.5 no
H301 . C30 . H303 . 109.5 no
H302 . C30 . H303 . 109.5 no
C26 . C31 . H311 . 109.4 no
C26 . C31 . H312 . 109.6 no
H311 . C31 . H312 . 109.5 no
C26 . C31 . H313 . 109.4 no
H311 . C31 . H313 . 109.5 no
H312 . C31 . H313 . 109.5 no
C27 . C32 . H321 . 109.3 no
C27 . C32 . H322 . 109.6 no
H321 . C32 . H322 . 109.5 no
C27 . C32 . H323 . 109.5 no
H321 . C32 . H323 . 109.5 no
H322 . C32 . H323 . 109.5 no
B1 . C33 . C34 . 124.1(3) yes
B1 . C33 . C38 . 120.7(3) yes
C34 . C33 . C38 . 115.2(3) yes
C33 . C34 . C35 . 122.4(3) yes
C33 . C34 . H341 . 118.8 no
C35 . C34 . H341 . 118.8 no
C34 . C35 . C36 . 121.1(3) yes
C34 . C35 . C39 . 119.4(3) yes
C36 . C35 . C39 . 119.4(3) yes
C35 . C36 . C37 . 117.8(3) yes
C35 . C36 . H361 . 121.1 no
C37 . C36 . H361 . 121.1 no
C36 . C37 . C38 . 121.1(3) yes
C36 . C37 . C40 . 119.3(3) yes
C38 . C37 . C40 . 119.6(3) yes
C33 . C38 . C37 . 122.4(3) yes
C33 . C38 . H381 . 118.8 no
C37 . C38 . H381 . 118.8 no
C35 . C39 . F20 . 109.9(4) yes
C35 . C39 . F31 . 112.5(4) yes
F20 . C39 . F31 . 134.0(5) yes
C35 . C39 . F11 . 111.3(5) yes
F20 . C39 . F11 . 81.0(5) yes
F31 . C39 . F11 . 99.3(6) yes
C35 . C39 . F242 . 113.7(4) yes
F20 . C39 . F242 . 103.8(5) yes
F31 . C39 . F242 . 42.0(4) yes
F11 . C39 . F242 . 129.4(6) yes
C35 . C39 . F10 . 115.4(5) yes
F20 . C39 . F10 . 103.0(5) yes
F31 . C39 . F10 . 74.0(6) yes
F11 . C39 . F10 . 26.1(6) yes
F242 . C39 . F10 . 109.8(6) yes
C35 . C39 . F21 . 117.6(4) yes
F20 . C39 . F21 . 35.2(4) yes
F31 . C39 . F21 . 106.4(6) yes
F11 . C39 . F21 . 108.2(7) yes
F242 . C39 . F21 . 69.4(6) yes
F10 . C39 . F21 . 121.3(6) yes
F50 . C40 . C37 . 109.2(6) yes
F50 . C40 . F62 . 139.5(7) yes
C37 . C40 . F62 . 109.8(5) yes
F50 . C40 . F51 . 42.3(7) yes
C37 . C40 . F51 . 108.0(5) yes
F62 . C40 . F51 . 129.8(6) yes
F50 . C40 . F61 . 132.9(7) yes
C37 . C40 . F61 . 114.0(5) yes
F62 . C40 . F61 . 28.3(4) yes
F51 . C40 . F61 . 104.9(7) yes
F50 . C40 . F40 . 97.8(11) yes
C37 . C40 . F40 . 108.3(8) yes
F62 . C40 . F40 . 59.6(9) yes
F51 . C40 . F40 . 133.3(9) yes
F61 . C40 . F40 . 85.9(9) yes
F50 . C40 . F52 . 71.0(8) yes
C37 . C40 . F52 . 115.1(5) yes
F62 . C40 . F52 . 101.5(6) yes
F51 . C40 . F52 . 31.1(4) yes
F61 . C40 . F52 . 74.5(6) yes
F50 . C40 . F41 . 71.2(9) yes
C37 . C40 . F41 . 112.0(6) yes
F62 . C40 . F41 . 84.5(6) yes
F51 . C40 . F41 . 110.2(7) yes
F61 . C40 . F41 . 107.5(7) yes
F50 . C40 . F42 . 45.5(8) yes
C37 . C40 . F42 . 117.9(6) yes
F62 . C40 . F42 . 104.7(7) yes
F51 . C40 . F42 . 84.8(7) yes
F61 . C40 . F42 . 120.6(8) yes
F50 . C40 . F60 . 107.1(12) yes
C37 . C40 . F60 . 119.2(9) yes
F62 . C40 . F60 . 61.6(11) yes
F51 . C40 . F60 . 71.7(11) yes
F61 . C40 . F60 . 33.8(10) yes
F40 . C40 . F52 . 136.5(9) yes
F40 . C40 . F41 . 27.0(7) yes
F52 . C40 . F41 . 126.7(7) yes
F40 . C40 . F42 . 52.3(8) yes
F52 . C40 . F42 . 106.0(6) yes
F41 . C40 . F42 . 25.8(6) yes
F40 . C40 . F60 . 113.2(13) yes
F52 . C40 . F60 . 40.8(10) yes
F41 . C40 . F60 . 125.3(11) yes
F42 . C40 . F60 . 122.5(10) yes
B1 . C41 . C42 . 118.2(3) yes
B1 . C41 . C46 . 126.0(3) yes
C42 . C41 . C46 . 115.5(3) yes
C41 . C42 . C43 . 122.8(3) yes
C41 . C42 . H421 . 118.6 no
C43 . C42 . H421 . 118.6 no
C42 . C43 . C44 . 120.4(3) yes
C42 . C43 . C47 . 121.6(3) yes
C44 . C43 . C47 . 117.9(3) yes
C43 . C44 . C45 . 118.2(3) yes
C43 . C44 . H441 . 120.9 no
C45 . C44 . H441 . 120.9 no
C44 . C45 . C46 . 121.0(3) yes
C44 . C45 . C48 . 117.6(3) yes
C46 . C45 . C48 . 121.3(3) yes
C41 . C46 . C45 . 122.0(3) yes
C41 . C46 . H461 . 119.0 no
C45 . C46 . H461 . 119.0 no
C43 . C47 . F8 . 111.7(3) yes
C43 . C47 . F7 . 113.5(3) yes
F8 . C47 . F7 . 105.3(3) yes
C43 . C47 . F9 . 113.0(3) yes
F8 . C47 . F9 . 105.9(3) yes
F7 . C47 . F9 . 106.8(3) yes
C45 . C48 . F25 . 112.1(3) yes
C45 . C48 . F26 . 112.4(3) yes
F25 . C48 . F26 . 104.6(3) yes
C45 . C48 . F27 . 114.0(3) yes
F25 . C48 . F27 . 106.7(3) yes
F26 . C48 . F27 . 106.3(3) yes
B1 . C49 . C50 . 120.2(3) yes
B1 . C49 . C54 . 123.8(3) yes
C50 . C49 . C54 . 115.8(3) yes
C49 . C50 . C51 . 122.7(3) yes
C49 . C50 . H501 . 118.7 no
C51 . C50 . H501 . 118.6 no
C50 . C51 . C52 . 119.9(3) yes
C50 . C51 . C55 . 120.2(3) yes
C52 . C51 . C55 . 119.8(3) yes
C51 . C52 . C53 . 119.0(3) yes
C51 . C52 . H521 . 120.4 no
C53 . C52 . H521 . 120.6 no
C52 . C53 . C54 . 120.8(3) yes
C52 . C53 . C56 . 119.4(3) yes
C54 . C53 . C56 . 119.8(3) yes
C49 . C54 . C53 . 121.7(3) yes
C49 . C54 . H541 . 119.1 no
C53 . C54 . H541 . 119.2 no
C51 . C55 . F14 . 113.0(3) yes
C51 . C55 . F13 . 112.6(3) yes
F14 . C55 . F13 . 103.9(4) yes
C51 . C55 . F15 . 113.2(3) yes
F14 . C55 . F15 . 107.7(3) yes
F13 . C55 . F15 . 105.8(3) yes
C53 . C56 . F180 . 117.1(6) yes
C53 . C56 . F171 . 106.3(7) yes
F180 . C56 . F171 . 71.8(10) yes
C53 . C56 . F160 . 114.1(6) yes
F180 . C56 . F160 . 96.0(11) yes
F171 . C56 . F160 . 138.7(9) yes
C53 . C56 . F162 . 110.0(6) yes
F180 . C56 . F162 . 132.4(8) yes
F171 . C56 . F162 . 89.2(8) yes
F160 . C56 . F162 . 70.0(10) yes
C53 . C56 . F161 . 112.6(6) yes
F180 . C56 . F161 . 127.2(8) yes
F171 . C56 . F161 . 110.3(8) yes
F160 . C56 . F161 . 46.3(9) yes
F162 . C56 . F161 . 24.1(5) yes
C53 . C56 . F181 . 114.1(5) yes
F180 . C56 . F181 . 31.5(7) yes
F171 . C56 . F181 . 102.7(7) yes
F160 . C56 . F181 . 68.4(9) yes
F162 . C56 . F181 . 128.3(7) yes
C53 . C56 . F182 . 111.0(5) yes
F180 . C56 . F182 . 60.8(8) yes
F171 . C56 . F182 . 129.0(8) yes
F160 . C56 . F182 . 40.5(8) yes
F162 . C56 . F182 . 108.6(7) yes
C53 . C56 . F170 . 122.1(8) yes
F180 . C56 . F170 . 97.6(12) yes
F171 . C56 . F170 . 41.3(11) yes
F160 . C56 . F170 . 105.8(11) yes
F162 . C56 . F170 . 48.6(10) yes
C53 . C56 . F172 . 115.5(8) yes
F180 . C56 . F172 . 56.2(10) yes
F171 . C56 . F172 . 16.0(10) yes
F160 . C56 . F172 . 130.1(9) yes
F162 . C56 . F172 . 97.7(10) yes
F161 . C56 . F181 . 110.2(7) yes
F161 . C56 . F182 . 86.0(7) yes
F181 . C56 . F182 . 29.7(5) yes
F161 . C56 . F170 . 69.1(10) yes
F181 . C56 . F170 . 118.8(9) yes
F182 . C56 . F170 . 126.5(9) yes
F161 . C56 . F172 . 115.2(10) yes
F181 . C56 . F172 . 86.8(8) yes
F182 . C56 . F172 . 113.1(9) yes
F170 . C56 . F172 . 49.3(12) yes
B1 . C57 . C58 . 126.4(3) yes
B1 . C57 . C62 . 117.9(3) yes
C58 . C57 . C62 . 115.3(3) yes
C57 . C58 . C59 . 122.2(3) yes
C57 . C58 . H581 . 118.9 no
C59 . C58 . H581 . 118.9 no
C58 . C59 . C60 . 121.1(3) yes
C58 . C59 . C63 . 119.3(3) yes
C60 . C59 . C63 . 119.5(3) yes
C59 . C60 . C61 . 117.9(3) yes
C59 . C60 . H601 . 121.1 no
C61 . C60 . H601 . 121.0 no
C60 . C61 . C62 . 120.4(3) yes
C60 . C61 . C64 . 120.4(3) yes
C62 . C61 . C64 . 119.1(3) yes
C57 . C62 . C61 . 123.0(3) yes
C57 . C62 . H621 . 118.6 no
C61 . C62 . H621 . 118.5 no
C59 . C63 . F29 . 112.3(3) yes
C59 . C63 . F28 . 112.3(3) yes
F29 . C63 . F28 . 105.7(3) yes
C59 . C63 . F30 . 113.6(3) yes
F29 . C63 . F30 . 105.4(3) yes
F28 . C63 . F30 . 106.9(3) yes
C61 . C64 . F240 . 116.9(4) yes
C61 . C64 . F241 . 108.9(4) yes
F240 . C64 . F241 . 35.1(4) yes
C61 . C64 . F230 . 112.9(4) yes
F240 . C64 . F230 . 104.9(5) yes
F241 . C64 . F230 . 133.5(5) yes
C61 . C64 . F231 . 109.1(4) yes
F240 . C64 . F231 . 73.2(5) yes
F241 . C64 . F231 . 108.0(6) yes
F230 . C64 . F231 . 38.7(4) yes
C61 . C64 . F220 . 114.2(4) yes
F240 . C64 . F220 . 103.3(5) yes
F241 . C64 . F220 . 76.7(6) yes
F230 . C64 . F220 . 103.2(6) yes
F231 . C64 . F220 . 132.0(5) yes
C61 . C64 . F221 . 113.6(4) yes
F240 . C64 . F221 . 126.2(5) yes
F241 . C64 . F221 . 110.6(6) yes
F230 . C64 . F221 . 70.1(5) yes
F231 . C64 . F221 . 106.5(5) yes
F220 . C64 . F221 . 36.6(4) yes
C14 . N1 . C13 . 121.2(3) yes
C14 . N1 . C11 . 128.4(3) yes
C13 . N1 . C11 . 110.4(3) yes
C10 . N2 . C12 . 124.5(3) yes
C10 . N2 . C11 . 123.2(2) yes
C12 . N2 . C11 . 112.3(3) yes
C9 . N3 . N4 . 110.7(2) yes
C9 . N3 . Ir1 . 123.7(2) yes
N4 . N3 . Ir1 . 125.14(19) yes
N3 . N4 . N5 . 105.3(2) yes
C5 . N5 . C8 . 129.3(3) yes
C5 . N5 . N4 . 119.1(3) yes
C8 . N5 . N4 . 111.6(2) yes
C23 . Ir1 . C27 . 38.43(11) yes
C23 . Ir1 . C24 . 38.71(13) yes
C27 . Ir1 . C24 . 64.85(12) yes
C23 . Ir1 . C26 . 64.13(12) yes
C27 . Ir1 . C26 . 38.76(11) yes
C24 . Ir1 . C26 . 64.11(12) yes
C23 . Ir1 . C25 . 63.75(12) yes
C27 . Ir1 . C25 . 63.57(12) yes
C24 . Ir1 . C25 . 38.54(12) yes
C26 . Ir1 . C25 . 36.98(12) yes
C23 . Ir1 . N3 . 127.32(11) yes
C27 . Ir1 . N3 . 95.17(11) yes
C24 . Ir1 . N3 . 158.84(11) yes
C26 . Ir1 . N3 . 96.19(10) yes
C25 . Ir1 . N3 . 127.63(11) yes
C23 . Ir1 . Cl1 . 143.49(9) yes
C27 . Ir1 . Cl1 . 149.21(8) yes
C24 . Ir1 . Cl1 . 105.09(10) yes
C26 . Ir1 . Cl1 . 110.46(9) yes
C25 . Ir1 . Cl1 . 90.12(9) yes
C23 . Ir1 . C11 . 99.82(12) yes
C27 . Ir1 . C11 . 120.08(12) yes
C24 . Ir1 . C11 . 112.87(12) yes
C26 . Ir1 . C11 . 158.77(12) yes
C25 . Ir1 . C11 . 149.89(12) yes
N3 . Ir1 . Cl1 . 88.52(7) yes
N3 . Ir1 . C11 . 82.48(11) yes
Cl1 . Ir1 . C11 . 90.72(8) yes
C64 . F230 . F231 . 72.4(6) yes
C64 . F230 . F221 . 54.0(4) yes
F231 . F230 . F221 . 123.0(8) yes
F240 . F231 . C64 . 53.1(4) yes
F240 . F231 . F230 . 112.6(9) yes
C64 . F231 . F230 . 68.9(7) yes
C64 . F220 . F241 . 49.5(4) yes
C64 . F220 . F221 . 67.5(8) yes
F241 . F220 . F221 . 113.6(10) yes
F230 . F221 . C64 . 55.9(4) yes
F230 . F221 . F220 . 125.7(10) yes
C64 . F221 . F220 . 75.9(8) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C29 . H292 . C20 . 164.79(13) 0.950 2.527 3.452(5) yes
C46 . H461 . C38 . 125.94(10) 0.950 2.586 3.237(5) yes


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, hexanes'
