# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_2
_database_code_depnum_ccdc_archive 'CCDC 1024670'
_audit_update_record             
;
2014-11-20 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;
_audit_creation_date             2014-11-08
_audit_creation_method           'by CrystalStructure 4.1'

_chemical_formula_sum            'C27 H53 B Cl2 F4 Ir N O3 P2'
_chemical_formula_moiety         'C27 H53 B Cl2 F4 Ir N O3 P2'
_chemical_formula_weight         851.60
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.2649(16)
_cell_length_b                   10.9156(19)
_cell_length_c                   17.297(3)
_cell_angle_alpha                85.604(11)
_cell_angle_beta                 84.512(11)
_cell_angle_gamma                79.863(9)
_cell_volume                     1710.9(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6334
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      25.35
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856.00
_exptl_absorpt_coefficient_mu    4.213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.430
_exptl_absorpt_correction_T_max  0.656

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.629
_diffrn_reflns_number            10841
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.446
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             6025
_reflns_number_gt                5136
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1544
_refine_ls_wR_factor_gt          0.1336
_refine_ls_number_restraints     67
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_reflns         6025
_refine_ls_number_parameters     411
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0729P)²+3.3405P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.86
_refine_diff_density_min         -2.20
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.22547(3) 0.43602(3) 0.27104(2) 0.01950(16) Uani 1 2 d . . .
H1 H 0.4032(19) 0.386(8) 0.253(5) 0.02(2) Uiso 1 2 d . . .
Cl1 Cl 0.5875(4) 0.0598(3) 0.0847(2) 0.0660(9) Uani 1 2 d . . .
Cl2 Cl 0.8983(4) 0.0652(4) 0.0843(2) 0.0752(10) Uani 1 2 d . . .
P1 P 0.3292(3) 0.6032(2) 0.21371(12) 0.0196(5) Uani 1 2 d . . .
P2 P 0.1868(3) 0.2586(2) 0.35066(13) 0.0194(5) Uani 1 2 d . . .
O1 O -0.0270(8) 0.4604(7) 0.1491(4) 0.0418(18) Uani 1 2 d . . .
O2 O 0.2011(8) 0.3620(6) 0.1664(4) 0.0300(16) Uani 1 2 d . . .
O28 O -0.0161(8) 0.5257(6) 0.2895(4) 0.0306(16) Uani 1 2 d . . .
H28A H -0.043(11) 0.520(7) 0.237(2) 0.0459 Uiso 1 2 d . . .
H28B H -0.004(11) 0.613(3) 0.292(4) 0.0459 Uiso 1 2 d . . .
N1 N 0.2531(9) 0.5092(7) 0.3742(4) 0.0229(18) Uani 1 2 d . . .
C1 C 0.0864(11) 0.3901(9) 0.1294(5) 0.028(2) Uani 1 2 d . . .
C2 C 0.1009(13) 0.3313(11) 0.0503(6) 0.044(3) Uani 1 2 d . . .
H2A H 0.0066 0.30444 0.04319 0.0527 Uiso 1 2 d . . .
H2B H 0.11619 0.3965 0.00873 0.0527 Uiso 1 2 d . . .
C3 C 0.2225(15) 0.2220(11) 0.0394(6) 0.054(3) Uani 1 2 d . . .
H3A H 0.21193 0.15816 0.08166 0.0648 Uiso 1 2 d . . .
H3B H 0.31765 0.24919 0.04015 0.0648 Uiso 1 2 d . . .
H3C H 0.21742 0.18708 -0.01058 0.0648 Uiso 1 2 d . . .
C4 C 0.3205(13) 0.6926(9) 0.2993(5) 0.033(2) Uani 1 2 d . . .
H4A H 0.40947 0.73196 0.2967 0.0399 Uiso 1 2 d . . .
H4B H 0.23395 0.76023 0.29842 0.0399 Uiso 1 2 d . . .
C5 C 0.1429(11) 0.3365(9) 0.4417(5) 0.027(2) Uani 1 2 d . . .
H5A H 0.03538 0.36586 0.44881 0.0319 Uiso 1 2 d . . .
H5B H 0.17053 0.27582 0.48556 0.0319 Uiso 1 2 d . . .
C6 C 0.3099(11) 0.6159(8) 0.3748(5) 0.026(2) Uani 1 2 d . . .
C7 C 0.3480(10) 0.6542(9) 0.4420(5) 0.025(2) Uani 1 2 d . . .
H7 H 0.39098 0.72718 0.44094 0.0301 Uiso 1 2 d . . .
C8 C 0.3240(10) 0.5861(8) 0.5124(5) 0.021(2) Uani 1 2 d . . .
H8 H 0.35375 0.60993 0.55934 0.0249 Uiso 1 2 d . . .
C9 C 0.2560(9) 0.4834(8) 0.5122(5) 0.0186(18) Uani 1 2 d . . .
H9 H 0.23317 0.43867 0.55976 0.0223 Uiso 1 2 d . . .
C10 C 0.2214(9) 0.4459(9) 0.4436(5) 0.024(2) Uani 1 2 d . . .
C11 C 0.2427(11) 0.7185(9) 0.1378(5) 0.030(2) Uani 1 2 d . . .
C12 C 0.2725(13) 0.6662(9) 0.0584(5) 0.034(2) Uani 1 2 d . . .
H12A H 0.21469 0.72161 0.02118 0.0408 Uiso 1 2 d . . .
H12B H 0.24454 0.58332 0.06107 0.0408 Uiso 1 2 d . . .
H12C H 0.37741 0.65961 0.04156 0.0408 Uiso 1 2 d . . .
C13 C 0.2942(15) 0.8461(9) 0.1358(6) 0.046(3) Uani 1 2 d . . .
H13A H 0.27716 0.87803 0.18794 0.0558 Uiso 1 2 d . . .
H13B H 0.23866 0.90512 0.09934 0.0558 Uiso 1 2 d . . .
H13C H 0.3994 0.83617 0.11888 0.0558 Uiso 1 2 d . . .
C14 C 0.0786(12) 0.7420(12) 0.1581(6) 0.048(3) Uani 1 2 d . . .
H14A H 0.04141 0.66304 0.16073 0.0572 Uiso 1 2 d . . .
H14B H 0.03084 0.79938 0.11816 0.0572 Uiso 1 2 d . . .
H14C H 0.05698 0.77904 0.20871 0.0572 Uiso 1 2 d . . .
C15 C 0.5288(13) 0.5553(12) 0.1866(6) 0.044(3) Uani 1 2 d . . .
C16 C 0.6085(12) 0.6627(11) 0.1482(6) 0.045(3) Uani 1 2 d . . .
H16A H 0.58257 0.68132 0.09449 0.0543 Uiso 1 2 d . . .
H16B H 0.71518 0.6365 0.14854 0.0543 Uiso 1 2 d . . .
H16C H 0.57753 0.73737 0.17772 0.0543 Uiso 1 2 d . . .
C17 C 0.5581(13) 0.4512(10) 0.1300(6) 0.044(3) Uani 1 2 d . . .
H17A H 0.50665 0.38315 0.15082 0.0534 Uiso 1 2 d . . .
H17B H 0.66405 0.41993 0.12307 0.0534 Uiso 1 2 d . . .
H17C H 0.52236 0.48386 0.07962 0.0534 Uiso 1 2 d . . .
C18 C 0.6111(12) 0.5106(10) 0.2601(6) 0.039(3) Uani 1 2 d . . .
H18A H 0.71384 0.47621 0.24455 0.0473 Uiso 1 2 d . . .
H18B H 0.56404 0.44606 0.28982 0.0473 Uiso 1 2 d . . .
H18C H 0.60743 0.58118 0.29238 0.0473 Uiso 1 2 d . . .
C19 C 0.0259(10) 0.1755(9) 0.3442(5) 0.027(2) Uani 1 2 d . . .
C20 C -0.1022(12) 0.2685(9) 0.3148(6) 0.034(2) Uani 1 2 d . . .
H20A H -0.13238 0.33403 0.35159 0.0404 Uiso 1 2 d . . .
H20B H -0.18501 0.22549 0.30996 0.0404 Uiso 1 2 d . . .
H20C H -0.07193 0.30588 0.26382 0.0404 Uiso 1 2 d . . .
C21 C -0.0268(12) 0.1193(9) 0.4224(5) 0.033(2) Uani 1 2 d . . .
H21A H -0.09658 0.06426 0.4148 0.0396 Uiso 1 2 d . . .
H21B H -0.07547 0.18604 0.45546 0.0396 Uiso 1 2 d . . .
H21C H 0.05748 0.07107 0.4475 0.0396 Uiso 1 2 d . . .
C22 C 0.0698(12) 0.0737(8) 0.2842(5) 0.032(2) Uani 1 2 d . . .
H22A H -0.01267 0.02943 0.28145 0.0384 Uiso 1 2 d . . .
H22B H 0.15542 0.01444 0.30051 0.0384 Uiso 1 2 d . . .
H22C H 0.09442 0.11293 0.23294 0.0384 Uiso 1 2 d . . .
C23 C 0.3606(11) 0.1432(9) 0.3649(5) 0.028(2) Uani 1 2 d . . .
C24 C 0.4672(12) 0.2110(9) 0.4008(6) 0.033(2) Uani 1 2 d . . .
H24A H 0.56293 0.15637 0.40313 0.0395 Uiso 1 2 d . . .
H24B H 0.42762 0.23275 0.45353 0.0395 Uiso 1 2 d . . .
H24C H 0.47914 0.28714 0.3688 0.0395 Uiso 1 2 d . . .
C25 C 0.4308(11) 0.0970(9) 0.2852(6) 0.033(2) Uani 1 2 d . . .
H25A H 0.36101 0.05728 0.26094 0.0394 Uiso 1 2 d . . .
H25B H 0.52064 0.03659 0.29279 0.0394 Uiso 1 2 d . . .
H25C H 0.45502 0.16807 0.25136 0.0394 Uiso 1 2 d . . .
C26 C 0.3389(13) 0.0272(9) 0.4193(6) 0.040(3) Uani 1 2 d . . .
H26A H 0.28973 0.05411 0.46939 0.0478 Uiso 1 2 d . . .
H26B H 0.43496 -0.02381 0.42763 0.0478 Uiso 1 2 d . . .
H26C H 0.27833 -0.02202 0.39536 0.0478 Uiso 1 2 d . . .
C27 C 0.7335(7) 0.0593(18) 0.1435(4) 0.094(5) Uani 1 2 d . . .
H27A H 0.71102 0.13212 0.17598 0.1130 Uiso 1 2 d . . .
H27B H 0.74497 -0.01728 0.17848 0.1130 Uiso 1 2 d . . .
B1 B 0.7706(7) 0.8246(6) 0.3434(4) 0.025(2) Uani 1 2 d . . .
F1 F 0.6593(9) 0.7733(8) 0.3818(5) 0.089(3) Uani 1 2 d . . .
F2 F 0.9038(7) 0.7556(6) 0.3580(3) 0.0475(15) Uani 1 2 d . . .
F3 F 0.7654(15) 0.9491(7) 0.3468(8) 0.050(3) Uani 0.5 2 d . . .
F4 F 0.7458(13) 0.8028(12) 0.2699(5) 0.038(3) Uani 0.5 2 d . . .
F5 F 0.769(2) 0.8668(18) 0.2681(5) 0.085(5) Uani 0.5 2 d . . .
F6 F 0.7518(16) 0.9227(11) 0.3893(8) 0.058(4) Uani 0.5 2 d . . .



#==============================================================================
_computing_data_collection       
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ir1 P1 2.323(2) yes . .
Ir1 P2 2.349(2) yes . .
Ir1 O2 2.085(7) yes . .
Ir1 O28 2.282(7) yes . .
Ir1 N1 2.065(8) yes . .
Cl1 C27 1.766(9) yes . .
Cl2 C27 1.764(8) yes . .
P1 C4 1.823(10) yes . .
P1 C11 1.882(9) yes . .
P1 C15 1.856(11) yes . .
P2 C5 1.825(9) yes . .
P2 C19 1.892(11) yes . .
P2 C23 1.886(10) yes . .
O1 C1 1.224(12) yes . .
O2 C1 1.272(12) yes . .
N1 C6 1.361(13) yes . .
N1 C10 1.372(11) yes . .
C1 C2 1.540(14) yes . .
C2 C3 1.500(16) yes . .
C4 C6 1.501(12) yes . .
C5 C10 1.507(14) yes . .
C6 C7 1.361(13) yes . .
C7 C8 1.398(12) yes . .
C8 C9 1.379(13) yes . .
C9 C10 1.367(13) yes . .
C11 C12 1.510(13) yes . .
C11 C13 1.547(16) yes . .
C11 C14 1.509(14) yes . .
C15 C16 1.565(17) yes . .
C15 C17 1.529(16) yes . .
C15 C18 1.547(15) yes . .
C19 C20 1.520(13) yes . .
C19 C21 1.515(13) yes . .
C19 C22 1.554(13) yes . .
C23 C24 1.535(16) yes . .
C23 C25 1.548(13) yes . .
C23 C26 1.549(14) yes . .
B1 F1 1.354(11) yes . .
B1 F2 1.363(8) yes . .
B1 F3 1.357(11) yes . .
B1 F4 1.359(11) yes . .
B1 F5 1.349(12) yes . .
B1 F6 1.357(15) yes . .
Ir1 H1 1.65(2) no . .
O28 H28A 0.98(5) no . .
O28 H28B 0.98(5) no . .
C2 H2A 0.990(13) no . .
C2 H2B 0.990(11) no . .
C3 H3A 0.980(11) no . .
C3 H3B 0.980(14) no . .
C3 H3C 0.980(12) no . .
C4 H4A 0.990(12) no . .
C4 H4B 0.990(10) no . .
C5 H5A 0.990(9) no . .
C5 H5B 0.990(8) no . .
C7 H7 0.950(10) no . .
C8 H8 0.950(9) no . .
C9 H9 0.950(8) no . .
C12 H12A 0.980(10) no . .
C12 H12B 0.980(11) no . .
C12 H12C 0.980(11) no . .
C13 H13A 0.980(10) no . .
C13 H13B 0.980(11) no . .
C13 H13C 0.980(13) no . .
C14 H14A 0.980(13) no . .
C14 H14B 0.980(11) no . .
C14 H14C 0.980(11) no . .
C16 H16A 0.980(11) no . .
C16 H16B 0.980(11) no . .
C16 H16C 0.980(12) no . .
C17 H17A 0.980(12) no . .
C17 H17B 0.980(11) no . .
C17 H17C 0.980(11) no . .
C18 H18A 0.980(10) no . .
C18 H18B 0.980(11) no . .
C18 H18C 0.980(11) no . .
C20 H20A 0.980(10) no . .
C20 H20B 0.980(11) no . .
C20 H20C 0.980(10) no . .
C21 H21A 0.980(11) no . .
C21 H21B 0.980(9) no . .
C21 H21C 0.980(10) no . .
C22 H22A 0.980(11) no . .
C22 H22B 0.980(10) no . .
C22 H22C 0.980(9) no . .
C24 H24A 0.980(10) no . .
C24 H24B 0.980(9) no . .
C24 H24C 0.980(9) no . .
C25 H25A 0.980(11) no . .
C25 H25B 0.980(9) no . .
C25 H25C 0.980(10) no . .
C26 H26A 0.980(10) no . .
C26 H26B 0.980(11) no . .
C26 H26C 0.980(12) no . .
C27 H27A 0.990(16) no . .
C27 H27B 0.990(16) no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
P1 Ir1 P2 161.92(9) yes . . .
P1 Ir1 O2 95.2(2) yes . . .
P1 Ir1 O28 101.13(18) yes . . .
P1 Ir1 N1 84.3(2) yes . . .
P2 Ir1 O2 95.92(19) yes . . .
P2 Ir1 O28 92.17(17) yes . . .
P2 Ir1 N1 84.4(2) yes . . .
O2 Ir1 O28 94.4(3) yes . . .
O2 Ir1 N1 179.1(3) yes . . .
O28 Ir1 N1 86.5(3) yes . . .
Ir1 P1 C4 98.8(3) yes . . .
Ir1 P1 C11 124.2(4) yes . . .
Ir1 P1 C15 111.1(4) yes . . .
C4 P1 C11 104.6(4) yes . . .
C4 P1 C15 104.7(5) yes . . .
C11 P1 C15 110.6(4) yes . . .
Ir1 P2 C5 96.7(3) yes . . .
Ir1 P2 C19 123.2(3) yes . . .
Ir1 P2 C23 113.5(3) yes . . .
C5 P2 C19 104.0(4) yes . . .
C5 P2 C23 105.4(4) yes . . .
C19 P2 C23 110.9(4) yes . . .
Ir1 O2 C1 124.0(6) yes . . .
Ir1 N1 C6 121.3(6) yes . . .
Ir1 N1 C10 119.6(6) yes . . .
C6 N1 C10 119.0(8) yes . . .
O1 C1 O2 126.9(9) yes . . .
O1 C1 C2 119.1(9) yes . . .
O2 C1 C2 113.9(8) yes . . .
C1 C2 C3 115.7(9) yes . . .
P1 C4 C6 113.6(7) yes . . .
P2 C5 C10 112.4(6) yes . . .
N1 C6 C4 117.1(8) yes . . .
N1 C6 C7 121.2(8) yes . . .
C4 C6 C7 121.7(9) yes . . .
C6 C7 C8 120.1(9) yes . . .
C7 C8 C9 118.3(8) yes . . .
C8 C9 C10 120.2(8) yes . . .
N1 C10 C5 117.6(8) yes . . .
N1 C10 C9 120.9(9) yes . . .
C5 C10 C9 121.4(8) yes . . .
P1 C11 C12 110.6(6) yes . . .
P1 C11 C13 112.8(7) yes . . .
P1 C11 C14 108.1(7) yes . . .
C12 C11 C13 110.2(8) yes . . .
C12 C11 C14 108.3(9) yes . . .
C13 C11 C14 106.7(9) yes . . .
P1 C15 C16 114.6(8) yes . . .
P1 C15 C17 111.8(9) yes . . .
P1 C15 C18 110.3(7) yes . . .
C16 C15 C17 106.7(8) yes . . .
C16 C15 C18 103.8(10) yes . . .
C17 C15 C18 109.1(9) yes . . .
P2 C19 C20 109.1(7) yes . . .
P2 C19 C21 112.5(7) yes . . .
P2 C19 C22 109.2(6) yes . . .
C20 C19 C21 107.5(8) yes . . .
C20 C19 C22 107.7(8) yes . . .
C21 C19 C22 110.7(8) yes . . .
P2 C23 C24 107.6(6) yes . . .
P2 C23 C25 109.6(6) yes . . .
P2 C23 C26 114.6(7) yes . . .
C24 C23 C25 109.3(8) yes . . .
C24 C23 C26 107.8(8) yes . . .
C25 C23 C26 107.9(8) yes . . .
Cl1 C27 Cl2 109.9(4) yes . . .
F1 B1 F2 111.1(6) yes . . .
F1 B1 F3 117.8(8) yes . . .
F1 B1 F4 98.0(8) yes . . .
F1 B1 F5 122.4(11) yes . . .
F1 B1 F6 94.3(8) yes . . .
F2 B1 F3 113.6(8) yes . . .
F2 B1 F4 106.7(7) yes . . .
F2 B1 F5 111.2(9) yes . . .
F2 B1 F6 105.8(8) yes . . .
F3 B1 F4 108.0(9) yes . . .
F5 B1 F6 109.6(11) yes . . .
H1 Ir1 P1 73(3) no . . .
H1 Ir1 P2 94(3) no . . .
H1 Ir1 O2 86(3) no . . .
H1 Ir1 O28 174(3) no . . .
H1 Ir1 N1 93(3) no . . .
Ir1 O28 H28A 98(5) no . . .
Ir1 O28 H28B 99(6) no . . .
H28A O28 H28B 105(6) no . . .
C1 C2 H2A 108.4(9) no . . .
C1 C2 H2B 108.4(10) no . . .
H2A C2 H2B 107.4(10) no . . .
H2A C2 C3 108.4(11) no . . .
H2B C2 C3 108.4(9) no . . .
C2 C3 H3A 109.5(10) no . . .
C2 C3 H3B 109.5(11) no . . .
C2 C3 H3C 109.5(11) no . . .
H3A C3 H3B 109.5(12) no . . .
H3A C3 H3C 109.5(12) no . . .
H3B C3 H3C 109.5(11) no . . .
P1 C4 H4A 108.8(7) no . . .
P1 C4 H4B 108.8(8) no . . .
H4A C4 H4B 107.7(9) no . . .
H4A C4 C6 108.8(9) no . . .
H4B C4 C6 108.8(8) no . . .
P2 C5 H5A 109.1(7) no . . .
P2 C5 H5B 109.1(7) no . . .
H5A C5 H5B 107.9(8) no . . .
H5A C5 C10 109.1(8) no . . .
H5B C5 C10 109.1(9) no . . .
C6 C7 H7 120.0(8) no . . .
H7 C7 C8 120.0(9) no . . .
C7 C8 H8 120.8(9) no . . .
H8 C8 C9 120.8(8) no . . .
C8 C9 H9 119.9(9) no . . .
H9 C9 C10 119.9(9) no . . .
C11 C12 H12A 109.5(8) no . . .
C11 C12 H12B 109.5(8) no . . .
C11 C12 H12C 109.5(10) no . . .
H12A C12 H12B 109.5(11) no . . .
H12A C12 H12C 109.5(9) no . . .
H12B C12 H12C 109.5(9) no . . .
C11 C13 H13A 109.5(9) no . . .
C11 C13 H13B 109.5(11) no . . .
C11 C13 H13C 109.5(8) no . . .
H13A C13 H13B 109.5(10) no . . .
H13A C13 H13C 109.5(13) no . . .
H13B C13 H13C 109.5(10) no . . .
C11 C14 H14A 109.5(10) no . . .
C11 C14 H14B 109.5(9) no . . .
C11 C14 H14C 109.5(10) no . . .
H14A C14 H14B 109.5(12) no . . .
H14A C14 H14C 109.5(11) no . . .
H14B C14 H14C 109.5(11) no . . .
C15 C16 H16A 109.5(11) no . . .
C15 C16 H16B 109.5(10) no . . .
C15 C16 H16C 109.5(9) no . . .
H16A C16 H16B 109.5(10) no . . .
H16A C16 H16C 109.5(10) no . . .
H16B C16 H16C 109.5(12) no . . .
C15 C17 H17A 109.5(9) no . . .
C15 C17 H17B 109.5(11) no . . .
C15 C17 H17C 109.5(9) no . . .
H17A C17 H17B 109.5(10) no . . .
H17A C17 H17C 109.5(12) no . . .
H17B C17 H17C 109.5(10) no . . .
C15 C18 H18A 109.5(9) no . . .
C15 C18 H18B 109.5(11) no . . .
C15 C18 H18C 109.5(9) no . . .
H18A C18 H18B 109.5(10) no . . .
H18A C18 H18C 109.5(12) no . . .
H18B C18 H18C 109.5(9) no . . .
C19 C20 H20A 109.5(9) no . . .
C19 C20 H20B 109.5(9) no . . .
C19 C20 H20C 109.5(9) no . . .
H20A C20 H20B 109.5(9) no . . .
H20A C20 H20C 109.5(9) no . . .
H20B C20 H20C 109.5(10) no . . .
C19 C21 H21A 109.5(9) no . . .
C19 C21 H21B 109.5(8) no . . .
C19 C21 H21C 109.5(9) no . . .
H21A C21 H21B 109.5(10) no . . .
H21A C21 H21C 109.5(9) no . . .
H21B C21 H21C 109.5(9) no . . .
C19 C22 H22A 109.5(8) no . . .
C19 C22 H22B 109.5(9) no . . .
C19 C22 H22C 109.5(8) no . . .
H22A C22 H22B 109.5(9) no . . .
H22A C22 H22C 109.5(10) no . . .
H22B C22 H22C 109.5(10) no . . .
C23 C24 H24A 109.5(8) no . . .
C23 C24 H24B 109.5(9) no . . .
C23 C24 H24C 109.5(9) no . . .
H24A C24 H24B 109.5(9) no . . .
H24A C24 H24C 109.5(10) no . . .
H24B C24 H24C 109.5(9) no . . .
C23 C25 H25A 109.5(9) no . . .
C23 C25 H25B 109.5(8) no . . .
C23 C25 H25C 109.5(9) no . . .
H25A C25 H25B 109.5(10) no . . .
H25A C25 H25C 109.5(9) no . . .
H25B C25 H25C 109.5(10) no . . .
C23 C26 H26A 109.5(8) no . . .
C23 C26 H26B 109.5(10) no . . .
C23 C26 H26C 109.5(9) no . . .
H26A C26 H26B 109.5(10) no . . .
H26A C26 H26C 109.5(11) no . . .
H26B C26 H26C 109.5(9) no . . .
Cl1 C27 H27A 109.7(7) no . . .
Cl1 C27 H27B 109.7(12) no . . .
Cl2 C27 H27A 109.7(11) no . . .
Cl2 C27 H27B 109.7(8) no . . .
H27A C27 H27B 108.2(6) no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
P1 Ir1 O2 C1 -90.9(5) no . . . .
O2 Ir1 P1 C4 168.9(2) no . . . .
O2 Ir1 P1 C11 54.4(2) no . . . .
O2 Ir1 P1 C15 -81.5(2) no . . . .
O28 Ir1 P1 C4 73.42(19) no . . . .
O28 Ir1 P1 C11 -41.1(2) no . . . .
O28 Ir1 P1 C15 -177.01(19) no . . . .
P1 Ir1 N1 C6 1.6(5) no . . . .
P1 Ir1 N1 C10 -174.7(5) no . . . .
N1 Ir1 P1 C4 -11.9(2) no . . . .
N1 Ir1 P1 C11 -126.3(2) no . . . .
N1 Ir1 P1 C15 97.7(2) no . . . .
P2 Ir1 O2 C1 103.3(5) no . . . .
O2 Ir1 P2 C5 -161.1(2) no . . . .
O2 Ir1 P2 C19 -49.5(2) no . . . .
O2 Ir1 P2 C23 88.9(2) no . . . .
O28 Ir1 P2 C5 -66.47(19) no . . . .
O28 Ir1 P2 C19 45.1(2) no . . . .
O28 Ir1 P2 C23 -176.5(2) no . . . .
P2 Ir1 N1 C6 167.5(5) no . . . .
P2 Ir1 N1 C10 -8.8(5) no . . . .
N1 Ir1 P2 C5 19.8(2) no . . . .
N1 Ir1 P2 C19 131.4(2) no . . . .
N1 Ir1 P2 C23 -90.2(2) no . . . .
O28 Ir1 O2 C1 10.7(5) no . . . .
O28 Ir1 N1 C6 -99.9(5) no . . . .
O28 Ir1 N1 C10 83.7(5) no . . . .
Ir1 P1 C4 C6 21.8(7) no . . . .
Ir1 P1 C11 C12 -81.1(6) no . . . .
Ir1 P1 C11 C13 155.0(3) no . . . .
Ir1 P1 C11 C14 37.3(7) no . . . .
Ir1 P1 C15 C16 -179.4(5) no . . . .
Ir1 P1 C15 C17 58.9(6) no . . . .
Ir1 P1 C15 C18 -62.6(8) no . . . .
C4 P1 C11 C12 167.2(6) no . . . .
C4 P1 C11 C13 43.4(7) no . . . .
C4 P1 C11 C14 -74.4(7) no . . . .
C11 P1 C4 C6 150.8(6) no . . . .
C4 P1 C15 C16 -73.6(7) no . . . .
C4 P1 C15 C17 164.7(6) no . . . .
C4 P1 C15 C18 43.1(8) no . . . .
C15 P1 C4 C6 -92.9(8) no . . . .
C11 P1 C15 C16 38.5(8) no . . . .
C11 P1 C15 C17 -83.2(7) no . . . .
C11 P1 C15 C18 155.3(6) no . . . .
C15 P1 C11 C12 55.0(8) no . . . .
C15 P1 C11 C13 -68.8(7) no . . . .
C15 P1 C11 C14 173.4(6) no . . . .
Ir1 P2 C5 C10 -30.8(5) no . . . .
Ir1 P2 C19 C20 -27.9(6) no . . . .
Ir1 P2 C19 C21 -147.1(3) no . . . .
Ir1 P2 C19 C22 89.6(5) no . . . .
Ir1 P2 C23 C24 58.3(5) no . . . .
Ir1 P2 C23 C25 -60.4(6) no . . . .
Ir1 P2 C23 C26 178.1(4) no . . . .
C5 P2 C19 C20 80.0(5) no . . . .
C5 P2 C19 C21 -39.2(6) no . . . .
C5 P2 C19 C22 -162.6(5) no . . . .
C19 P2 C5 C10 -157.4(5) no . . . .
C5 P2 C23 C24 -46.3(6) no . . . .
C5 P2 C23 C25 -165.0(6) no . . . .
C5 P2 C23 C26 73.6(7) no . . . .
C23 P2 C5 C10 85.9(6) no . . . .
C19 P2 C23 C24 -158.1(5) no . . . .
C19 P2 C23 C25 83.1(6) no . . . .
C19 P2 C23 C26 -38.3(7) no . . . .
C23 P2 C19 C20 -167.3(5) no . . . .
C23 P2 C19 C21 73.5(6) no . . . .
C23 P2 C19 C22 -49.8(6) no . . . .
Ir1 O2 C1 O1 -1.9(14) no . . . .
Ir1 O2 C1 C2 175.1(4) no . . . .
Ir1 N1 C6 C4 13.0(10) no . . . .
Ir1 N1 C6 C7 -170.3(5) no . . . .
Ir1 N1 C10 C5 -10.3(9) no . . . .
Ir1 N1 C10 C9 171.6(5) no . . . .
C6 N1 C10 C5 173.2(7) no . . . .
C6 N1 C10 C9 -4.8(12) no . . . .
C10 N1 C6 C4 -170.6(7) no . . . .
C10 N1 C6 C7 6.1(12) no . . . .
O1 C1 C2 C3 -164.3(9) no . . . .
O2 C1 C2 C3 18.5(13) no . . . .
P1 C4 C6 N1 -24.3(11) no . . . .
P1 C4 C6 C7 159.0(6) no . . . .
P2 C5 C10 N1 30.1(9) no . . . .
P2 C5 C10 C9 -151.9(6) no . . . .
N1 C6 C7 C8 -2.4(13) no . . . .
C4 C6 C7 C8 174.1(7) no . . . .
C6 C7 C8 C9 -2.6(12) no . . . .
C7 C8 C9 C10 3.8(11) no . . . .
C8 C9 C10 N1 -0.1(12) no . . . .
C8 C9 C10 C5 -178.1(7) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Ir1 O1 3.261(8) no . .
O1 O28 2.600(10) no . .
O1 C14 3.405(16) no . .
O1 C20 3.507(12) no . .
O2 C3 2.742(14) no . .
O2 C17 3.595(14) no . .
O28 C1 3.224(11) no . .
O28 C5 3.493(11) no . .
O28 C10 3.577(11) no . .
O28 C14 3.322(13) no . .
O28 C20 3.041(13) no . .
N1 C8 2.767(12) no . .
N1 C24 3.523(11) no . .
C4 C13 3.183(13) no . .
C4 C14 3.420(16) no . .
C4 C16 3.542(14) no . .
C4 C18 3.103(14) no . .
C5 C20 3.510(15) no . .
C5 C21 3.121(15) no . .
C5 C24 3.114(13) no . .
C5 C26 3.571(13) no . .
C6 C9 2.735(12) no . .
C6 C18 3.348(13) no . .
C7 C10 2.733(14) no . .
C10 C24 3.197(12) no . .
C11 C16 3.355(15) no . .
C12 C15 3.406(15) no . .
C12 C17 3.469(15) no . .
C13 C16 3.246(16) no . .
C19 C26 3.386(14) no . .
C21 C26 3.357(15) no . .
C22 C23 3.374(16) no . .
C22 C25 3.400(15) no . .
C22 C26 3.524(16) no . .
Cl2 Cl2 3.565(5) no . 2_755
O28 C18 3.574(14) no . 1_455
O28 F2 2.807(9) no . 1_455
O28 F4 3.430(13) no . 1_455
C5 F2 3.541(10) no . 2_666
C7 F1 3.411(13) no . .
C8 C8 3.471(12) no . 2_666
C9 F1 3.247(12) no . 2_666
C14 F4 3.467(15) no . 1_455
C14 F5 3.420(19) no . 1_455
C16 F4 3.175(17) no . .
C18 O28 3.574(14) no . 1_655
C18 C20 3.544(14) no . 1_655
C20 C18 3.544(14) no . 1_455
C21 F3 3.313(18) no . 1_445
C21 F6 3.332(19) no . 1_445
C22 F3 3.394(17) no . 1_445
C25 C27 3.532(11) no . .
C25 F3 3.458(16) no . 1_545
C26 F6 3.398(17) no . 2_666
C27 C25 3.532(11) no . .
C27 F4 3.410(19) no . 1_545
C27 F5 2.89(2) no . 1_545
F1 C7 3.411(13) no . .
F1 C9 3.247(12) no . 2_666
F2 O28 2.807(9) no . 1_655
F2 C5 3.541(10) no . 2_666
F3 C21 3.313(18) no . 1_665
F3 C22 3.394(17) no . 1_665
F3 C25 3.458(16) no . 1_565
F4 O28 3.430(13) no . 1_655
F4 C14 3.467(15) no . 1_655
F4 C16 3.175(17) no . .
F4 C27 3.410(19) no . 1_565
F5 C14 3.420(19) no . 1_655
F5 C27 2.89(2) no . 1_565
F6 C21 3.332(19) no . 1_665
F6 C26 3.398(17) no . 2_666
Ir1 H5A 3.4959(6) no . .
Ir1 H14A 3.3316(6) no . .
Ir1 H17A 3.1721(6) no . .
Ir1 H18B 3.2060(6) no . .
Ir1 H20C 3.3311(6) no . .
Ir1 H24C 3.1652(6) no . .
Ir1 H25C 3.3194(6) no . .
H1 C4 3.44(8) no . .
H1 C6 3.35(8) no . .
H1 C15 2.50(7) no . .
H1 C17 2.57(7) no . .
H1 H17A 1.92(7) no . .
H1 H17B 3.19(5) no . .
H1 H17C 3.26(7) no . .
H1 C18 2.56(6) no . .
H1 H18A 3.19(4) no . .
H1 H18B 1.91(6) no . .
H1 H18C 3.24(7) no . .
H1 C23 3.22(8) no . .
H1 C24 3.12(8) no . .
H1 H24C 2.32(7) no . .
H1 C25 3.13(8) no . .
H1 H25C 2.34(8) no . .
P1 H28B 3.23(10) no . .
P1 H12B 2.860(2) no . .
P1 H12C 3.001(2) no . .
P1 H13A 2.960(2) no . .
P1 H13C 3.053(2) no . .
P1 H14A 2.853(2) no . .
P1 H14C 2.893(2) no . .
P1 H16A 3.162(2) no . .
P1 H16C 2.932(3) no . .
P1 H17A 2.885(2) no . .
P1 H17C 3.021(2) no . .
P1 H18B 2.880(2) no . .
P1 H18C 2.993(2) no . .
P2 H20A 2.926(2) no . .
P2 H20C 2.899(2) no . .
P2 H21B 3.071(2) no . .
P2 H21C 2.896(2) no . .
P2 H22B 2.935(2) no . .
P2 H22C 2.952(3) no . .
P2 H24B 2.947(2) no . .
P2 H24C 2.829(3) no . .
P2 H25A 2.939(2) no . .
P2 H25C 2.946(2) no . .
P2 H26A 3.005(2) no . .
P2 H26C 3.090(2) no . .
O1 H28A 1.68(5) no . .
O1 H28B 3.13(7) no . .
O1 H2A 2.556(7) no . .
O1 H2B 2.731(7) no . .
O1 H12B 3.254(8) no . .
O1 H14A 2.433(8) no . .
O1 H20C 2.556(7) no . .
O2 H28A 2.82(8) no . .
O2 H2A 3.086(7) no . .
O2 H2B 2.889(6) no . .
O2 H3A 2.739(7) no . .
O2 H3B 2.635(6) no . .
O2 H12B 2.973(6) no . .
O2 H14A 3.356(6) no . .
O2 H17A 2.866(7) no . .
O2 H20C 3.031(7) no . .
O2 H22C 3.154(7) no . .
O2 H25C 3.257(6) no . .
O28 H5A 3.176(6) no . .
O28 H14A 2.652(6) no . .
O28 H14C 3.153(7) no . .
O28 H20A 2.631(7) no . .
O28 H20C 2.621(7) no . .
H28A C1 2.50(6) no . .
H28A C14 3.02(8) no . .
H28A H14A 2.17(7) no . .
H28A H14C 3.12(8) no . .
H28A C20 3.08(7) no . .
H28A H20A 2.90(7) no . .
H28A H20C 2.41(8) no . .
H28B N1 2.90(9) no . .
H28B C4 3.29(10) no . .
H28B H4B 2.96(9) no . .
H28B C6 3.37(10) no . .
H28B C11 3.60(8) no . .
H28B C14 2.74(7) no . .
H28B H14A 2.31(7) no . .
H28B H14B 3.52(6) no . .
H28B H14C 2.34(6) no . .
H28B H20A 3.51(6) no . .
H28B H20C 3.59(5) no . .
N1 H4A 3.190(8) no . .
N1 H4B 2.929(7) no . .
N1 H5A 2.913(8) no . .
N1 H5B 3.231(7) no . .
N1 H7 3.225(8) no . .
N1 H9 3.238(7) no . .
N1 H18B 3.091(8) no . .
N1 H24B 3.417(7) no . .
N1 H24C 2.912(7) no . .
C1 H3A 2.746(9) no . .
C1 H3B 2.812(9) no . .
C1 H3C 3.400(9) no . .
C1 H12B 2.893(10) no . .
C1 H14A 3.019(10) no . .
C1 H20C 2.810(9) no . .
C1 H22C 3.388(9) no . .
C2 H12B 3.284(13) no . .
H2A H3A 2.3709(4) no . .
H2A H3B 2.8347(5) no . .
H2A H3C 2.2969(4) no . .
H2B H3A 2.8364(5) no . .
H2B H3B 2.3170(4) no . .
H2B H3C 2.3493(4) no . .
H2B H12B 2.7811(4) no . .
H3A H22C 2.7789(5) no . .
H3A H25A 3.5351(6) no . .
H3B H17A 3.2925(4) no . .
H3B H17C 3.5848(5) no . .
C4 H7 2.665(9) no . .
C4 H13A 2.690(9) no . .
C4 H13C 3.457(9) no . .
C4 H14C 3.000(11) no . .
C4 H16C 3.103(10) no . .
C4 H18B 3.197(10) no . .
C4 H18C 2.717(11) no . .
H4A C7 2.632(8) no . .
H4A H7 2.4815(4) no . .
H4A C11 3.303(10) no . .
H4A C13 3.163(11) no . .
H4A H13A 2.6224(4) no . .
H4A H13C 3.2006(5) no . .
H4A C15 2.824(11) no . .
H4A C16 3.077(11) no . .
H4A H16C 2.4625(4) no . .
H4A C18 2.855(10) no . .
H4A H18B 3.2024(5) no . .
H4A H18C 2.2379(3) no . .
H4B C7 2.873(8) no . .
H4B H7 2.9477(5) no . .
H4B C11 2.840(9) no . .
H4B C13 2.929(10) no . .
H4B H13A 2.2636(4) no . .
H4B H13C 3.4385(5) no . .
H4B C14 2.973(12) no . .
H4B H14A 3.4418(5) no . .
H4B H14C 2.3361(4) no . .
C5 H9 2.668(10) no . .
C5 H20A 3.118(10) no . .
C5 H21B 2.804(10) no . .
C5 H21C 3.127(10) no . .
C5 H24B 2.702(9) no . .
C5 H24C 3.217(9) no . .
C5 H26A 3.163(9) no . .
H5A C9 2.932(9) no . .
H5A H9 3.0153(4) no . .
H5A C19 2.875(10) no . .
H5A C20 3.090(11) no . .
H5A H20A 2.4787(4) no . .
H5A H20C 3.5797(5) no . .
H5A C21 2.928(11) no . .
H5A H21B 2.3607(4) no . .
H5A H21C 3.1898(6) no . .
H5B C9 2.615(9) no . .
H5B H9 2.4493(3) no . .
H5B C19 3.244(10) no . .
H5B C21 3.037(11) no . .
H5B H21B 2.7418(4) no . .
H5B H21C 2.7761(4) no . .
H5B C23 2.901(9) no . .
H5B C24 2.985(10) no . .
H5B H24B 2.3653(4) no . .
H5B H24C 3.3542(5) no . .
H5B C26 3.123(10) no . .
H5B H26A 2.5017(4) no . .
C6 H8 3.250(9) no . .
C6 H18B 3.060(9) no . .
C6 H18C 2.956(9) no . .
C7 H9 3.248(9) no . .
C7 H18C 3.400(8) no . .
H7 H8 2.3600(4) no . .
H7 C9 3.246(9) no . .
H7 H18C 3.4178(5) no . .
H8 H9 2.3397(3) no . .
H8 C10 3.242(10) no . .
C9 H24B 3.103(8) no . .
H9 H24B 3.2014(5) no . .
C10 H24B 2.744(8) no . .
C10 H24C 2.945(8) no . .
C11 H16A 3.128(10) no . .
C11 H16C 3.286(10) no . .
C11 H17C 3.442(9) no . .
C12 H13A 3.349(10) no . .
C12 H13B 2.712(10) no . .
C12 H13C 2.687(11) no . .
C12 H14A 2.647(10) no . .
C12 H14B 2.614(10) no . .
C12 H14C 3.300(9) no . .
C12 H16A 3.033(12) no . .
C12 H17C 2.808(10) no . .
H12A C13 2.714(12) no . .
H12A H13B 2.5532(4) no . .
H12A H13C 2.9964(4) no . .
H12A C14 2.581(11) no . .
H12A H14A 2.8629(4) no . .
H12A H14B 2.3662(4) no . .
H12A H14C 3.4831(6) no . .
H12B C13 3.356(11) no . .
H12B H13C 3.5732(5) no . .
H12B C14 2.683(11) no . .
H12B H14A 2.5107(4) no . .
H12B H14B 2.9659(5) no . .
H12B H14C 3.5758(6) no . .
H12B C15 3.529(12) no . .
H12B H16A 3.5926(5) no . .
H12B C17 3.296(11) no . .
H12B H17A 3.3786(5) no . .
H12B H17C 2.6510(4) no . .
H12C C13 2.667(10) no . .
H12C H13A 3.5572(6) no . .
H12C H13B 2.9640(5) no . .
H12C H13C 2.4759(4) no . .
H12C C14 3.297(10) no . .
H12C H14A 3.5615(6) no . .
H12C H14B 3.4878(6) no . .
H12C C15 3.038(11) no . .
H12C C16 2.963(12) no . .
H12C H16A 2.2432(3) no . .
H12C H16C 3.3765(5) no . .
H12C C17 2.988(10) no . .
H12C H17A 3.5212(6) no . .
H12C H17C 2.2329(3) no . .
C13 H14A 3.315(13) no . .
C13 H14B 2.629(14) no . .
C13 H14C 2.618(13) no . .
C13 H16A 3.004(12) no . .
C13 H16C 2.821(13) no . .
H13A C14 2.667(13) no . .
H13A H14A 3.5595(5) no . .
H13A H14B 2.9627(4) no . .
H13A H14C 2.4565(4) no . .
H13A C16 3.567(10) no . .
H13A H16A 3.5705(6) no . .
H13A H16C 2.9286(5) no . .
H13B C14 2.601(12) no . .
H13B H14A 3.5140(5) no . .
H13B H14B 2.3980(3) no . .
H13B H14C 2.8484(4) no . .
H13C C14 3.306(12) no . .
H13C H14B 3.5090(6) no . .
H13C H14C 3.5317(6) no . .
H13C C15 3.261(11) no . .
H13C C16 2.519(11) no . .
H13C H16A 2.2085(3) no . .
H13C H16B 3.3829(5) no . .
H13C H16C 2.1093(3) no . .
C16 H17A 3.344(12) no . .
C16 H17B 2.670(12) no . .
C16 H17C 2.634(13) no . .
C16 H18A 2.638(11) no . .
C16 H18B 3.319(11) no . .
C16 H18C 2.582(11) no . .
H16A C17 2.583(11) no . .
H16A H17A 3.4965(6) no . .
H16A H17B 2.8376(5) no . .
H16A H17C 2.3577(4) no . .
H16A C18 3.301(10) no . .
H16A H18A 3.4617(5) no . .
H16A H18C 3.5288(6) no . .
H16B C17 2.745(13) no . .
H16B H17B 2.5692(4) no . .
H16B H17C 3.0246(4) no . .
H16B C18 2.499(10) no . .
H16B H18A 2.3190(4) no . .
H16B H18B 3.4417(5) no . .
H16B H18C 2.6567(4) no . .
H16C C17 3.331(12) no . .
H16C H17B 3.5947(6) no . .
H16C H17C 3.4902(5) no . .
H16C C18 2.743(10) no . .
H16C H18A 3.0927(5) no . .
H16C H18C 2.5174(4) no . .
C17 H18A 2.618(12) no . .
C17 H18B 2.767(11) no . .
C17 H18C 3.347(12) no . .
H17A C18 2.769(12) no . .
H17A H18A 2.9798(4) no . .
H17A H18B 2.6760(4) no . .
H17A H25C 2.8940(5) no . .
H17B C18 2.608(10) no . .
H17B H18A 2.3427(4) no . .
H17B H18B 2.9632(5) no . .
H17B H18C 3.4815(5) no . .
H17C C18 3.349(11) no . .
H17C H18A 3.4888(5) no . .
C18 H24C 3.299(11) no . .
H18B C24 3.287(10) no . .
H18B H24A 3.5914(6) no . .
H18B H24C 2.3250(4) no . .
H18B H25C 3.4910(5) no . .
C19 H25A 3.376(9) no . .
C19 H26A 3.442(9) no . .
C19 H26C 3.038(9) no . .
C20 H21A 2.711(10) no . .
C20 H21B 2.548(10) no . .
C20 H21C 3.297(9) no . .
C20 H22A 2.685(10) no . .
C20 H22B 3.334(9) no . .
C20 H22C 2.645(9) no . .
H20A C21 2.633(9) no . .
H20A H21A 3.0346(5) no . .
H20A H21B 2.3562(4) no . .
H20A H21C 3.4837(5) no . .
H20A C22 3.341(9) no . .
H20A H22A 3.5805(6) no . .
H20A H22C 3.5498(6) no . .
H20B C21 2.622(10) no . .
H20B H21A 2.5188(4) no . .
H20B H21B 2.7781(4) no . .
H20B H21C 3.5529(5) no . .
H20B C22 2.656(10) no . .
H20B H22A 2.4862(4) no . .
H20B H22B 3.5614(6) no . .
H20B H22C 2.9083(5) no . .
H20C C21 3.303(9) no . .
H20C H21A 3.5875(6) no . .
H20C H21B 3.4684(6) no . .
H20C C22 2.656(9) no . .
H20C H22A 2.9679(5) no . .
H20C H22B 3.5422(6) no . .
H20C H22C 2.4431(4) no . .
C21 H22A 2.680(9) no . .
C21 H22B 2.759(9) no . .
C21 H22C 3.363(9) no . .
C21 H26A 3.066(11) no . .
C21 H26C 2.985(10) no . .
H21A C22 2.616(9) no . .
H21A H22A 2.3993(4) no . .
H21A H22B 2.9137(5) no . .
H21A H22C 3.5098(6) no . .
H21A H26C 3.4262(6) no . .
H21B C22 3.362(9) no . .
H21B H22A 3.5247(6) no . .
H21B H26A 3.4595(6) no . .
H21C C22 2.813(9) no . .
H21C H22A 3.0886(5) no . .
H21C H22B 2.6966(4) no . .
H21C C23 3.223(10) no . .
H21C C26 2.573(11) no . .
H21C H26A 2.1938(4) no . .
H21C H26B 3.4600(6) no . .
H21C H26C 2.2557(4) no . .
C22 H25A 2.666(11) no . .
C22 H26C 2.865(10) no . .
H22A H25A 3.5105(6) no . .
H22A H26C 3.4322(5) no . .
H22B C23 2.901(11) no . .
H22B C25 2.835(11) no . .
H22B H25A 2.0810(3) no . .
H22B H25B 3.4238(6) no . .
H22B H25C 3.4941(5) no . .
H22B C26 2.816(12) no . .
H22B H26A 3.3686(5) no . .
H22B H26B 3.5049(5) no . .
H22B H26C 2.0602(3) no . .
H22C C23 3.589(10) no . .
H22C C25 3.299(11) no . .
H22C H25A 2.5218(4) no . .
H22C H25C 3.5449(6) no . .
H22C H26C 3.5162(5) no . .
C24 H25A 3.361(11) no . .
C24 H25B 2.720(10) no . .
C24 H25C 2.679(10) no . .
C24 H26A 2.711(10) no . .
C24 H26B 2.633(10) no . .
C24 H26C 3.343(11) no . .
H24A C25 2.653(11) no . .
H24A H25A 3.5663(5) no . .
H24A H25B 2.4923(4) no . .
H24A H25C 2.8832(5) no . .
H24A C26 2.689(12) no . .
H24A H26A 3.0348(5) no . .
H24A H26B 2.4598(4) no . .
H24A H26C 3.5606(5) no . .
H24B C25 3.362(10) no . .
H24B H25B 3.5864(6) no . .
H24B H25C 3.5968(6) no . .
H24B C26 2.647(11) no . .
H24B H26A 2.4975(4) no . .
H24B H26B 2.8579(5) no . .
H24B H26C 3.5649(5) no . .
H24C C25 2.740(11) no . .
H24C H25B 3.0725(5) no . .
H24C H25C 2.5415(4) no . .
H24C C26 3.347(11) no . .
H24C H26A 3.5897(5) no . .
H24C H26B 3.5501(6) no . .
C25 H26A 3.357(9) no . .
C25 H26B 2.705(9) no . .
C25 H26C 2.658(10) no . .
H25A C26 2.726(10) no . .
H25A H26B 3.0560(5) no . .
H25A H26C 2.5152(4) no . .
H25B C26 2.638(10) no . .
H25B H26A 3.5552(6) no . .
H25B H26B 2.4696(4) no . .
H25B H26C 2.8577(4) no . .
H25C C26 3.356(10) no . .
H25C H26B 3.5731(6) no . .
H25C H26C 3.5795(5) no . .
Cl1 H3A 3.461(3) no . .
Cl1 H3B 3.070(3) no . .
Cl1 H3C 3.248(3) no . 2_655
Cl1 H12A 3.554(4) no . 2_665
Cl1 H13B 3.454(3) no . 2_665
Cl1 H13C 3.229(4) no . 1_545
Cl1 H25A 3.532(3) no . .
Cl1 H25B 3.590(3) no . .
Cl1 H25C 3.247(3) no . .
Cl2 H2A 2.972(4) no . 1_655
Cl2 H3A 3.237(4) no . 1_655
Cl2 H3C 3.492(4) no . 2_655
Cl2 H12A 2.949(4) no . 2_665
Cl2 H13B 3.348(3) no . 1_645
Cl2 H13B 3.503(4) no . 2_665
Cl2 H14B 2.982(4) no . 1_645
Cl2 H22A 3.562(4) no . 1_655
Cl2 H22C 3.409(4) no . 1_655
O1 H2B 3.146(7) no . 2_565
O1 H16B 2.790(7) no . 1_455
O1 H17B 3.051(8) no . 1_455
O1 H18A 2.768(7) no . 1_455
O28 H9 3.141(6) no . 2_566
O28 H18A 2.841(8) no . 1_455
O28 H18C 3.430(7) no . 1_455
H28A H16B 2.89(8) no . 1_455
H28A C18 3.21(10) no . 1_455
H28A H18A 2.38(10) no . 1_455
H28A H18C 3.26(9) no . 1_455
H28A F2 3.38(6) no . 1_455
H28A F4 3.41(7) no . 1_455
H28B H9 3.25(8) no . 2_566
H28B H18A 3.42(10) no . 1_455
H28B B1 2.96(6) no . 1_455
H28B F1 3.58(8) no . 1_455
H28B F2 2.02(5) no . 1_455
H28B F4 2.86(8) no . 1_455
H28B F5 3.20(6) no . 1_455
C2 H2B 3.426(11) no . 2_565
C2 H12A 3.436(13) no . 2_565
H2A Cl2 2.972(4) no . 1_455
H2A H2B 3.3460(6) no . 2_565
H2A C12 3.220(11) no . 2_565
H2A H12A 2.4929(4) no . 2_565
H2A H12B 3.1028(5) no . 2_565
H2A H14A 3.5801(6) no . 2_565
H2A H14B 3.1626(5) no . 2_565
H2A H17B 3.4045(6) no . 1_455
H2B O1 3.146(7) no . 2_565
H2B C2 3.426(11) no . 2_565
H2B H2A 3.3460(6) no . 2_565
H2B H2B 2.8530(4) no . 2_565
H2B H14A 3.5483(5) no . 2_565
H2B C16 3.558(10) no . 2_665
H2B H16A 3.1849(5) no . 2_665
H2B H16B 3.0182(5) no . 2_665
C3 H13B 3.515(12) no . 1_545
C3 H16A 3.039(12) no . 2_665
C3 H16B 3.532(11) no . 2_665
H3A Cl1 3.461(3) no . .
H3A Cl2 3.237(4) no . 1_455
H3A C13 3.434(10) no . 1_545
H3A H13A 3.4344(6) no . 1_545
H3A H13B 2.7255(5) no . 1_545
H3B Cl1 3.070(3) no . .
H3B H12C 3.3138(5) no . 2_665
H3B C16 3.367(11) no . 2_665
H3B H16A 2.5333(4) no . 2_665
H3B H16B 3.4254(6) no . 2_665
H3C Cl1 3.248(3) no . 2_655
H3C Cl2 3.492(4) no . 2_655
H3C H13B 3.4767(6) no . 1_545
H3C H14B 3.0711(5) no . 2_565
H3C C16 3.250(11) no . 2_665
H3C H16A 2.7761(4) no . 2_665
H3C H16B 3.0375(5) no . 2_665
H3C H16C 3.4326(5) no . 2_665
H3C H27B 3.5207(5) no . 2_655
C4 H22B 3.577(9) no . 1_565
C4 H26C 3.585(10) no . 1_565
H4A H22B 3.5354(6) no . 1_565
H4A H25A 3.5142(6) no . 1_565
H4A H26C 3.2799(5) no . 1_565
H4A F1 2.975(9) no . .
H4A F4 3.323(13) no . .
H4B C22 3.491(9) no . 1_565
H4B H22A 3.4021(5) no . 1_565
H4B H22B 2.7441(5) no . 1_565
H4B H26C 3.1172(5) no . 1_565
H4B F2 3.140(6) no . 1_455
H5A H5A 3.4697(6) no . 2_566
H5A C8 3.290(9) no . 2_566
H5A H8 3.5838(6) no . 2_566
H5A C9 2.951(8) no . 2_566
H5A H9 2.9864(5) no . 2_566
H5A C10 3.371(8) no . 2_566
H5A F2 3.559(6) no . 2_666
H5B B1 3.139(7) no . 2_666
H5B F1 2.870(9) no . 2_666
H5B F2 2.739(6) no . 2_666
H5B F6 2.988(12) no . 2_666
C7 H21B 3.261(8) no . 2_566
C7 H24B 3.328(10) no . 2_666
C7 H26C 3.524(9) no . 1_565
H7 H21B 3.3071(5) no . 2_566
H7 C24 3.310(11) no . 2_666
H7 H24A 3.1638(5) no . 2_666
H7 H24B 2.7048(4) no . 2_666
H7 H24C 3.5937(6) no . 2_666
H7 C26 3.223(10) no . 1_565
H7 H26A 3.5861(6) no . 1_565
H7 H26B 2.8077(5) no . 1_565
H7 H26C 2.8331(5) no . 1_565
H7 F1 2.712(8) no . .
C8 H5A 3.290(9) no . 2_566
C8 H8 3.533(8) no . 2_666
C8 H20A 2.901(8) no . 2_566
C8 H21B 3.122(8) no . 2_566
C8 H24B 3.405(10) no . 2_666
C8 H24C 3.392(10) no . 2_666
H8 H5A 3.5838(6) no . 2_566
H8 C8 3.533(8) no . 2_666
H8 C18 3.318(10) no . 2_666
H8 H18A 3.4777(6) no . 2_666
H8 H18B 2.7808(5) no . 2_666
H8 H18C 3.1861(5) no . 2_666
H8 C20 3.212(9) no . 2_566
H8 H20A 2.4602(4) no . 2_566
H8 H20B 3.1209(5) no . 2_566
H8 H21B 3.1130(5) no . 2_566
H8 C24 2.935(11) no . 2_666
H8 H24A 2.9271(4) no . 2_666
H8 H24B 2.8603(4) no . 2_666
H8 H24C 2.5296(3) no . 2_666
C9 H5A 2.951(8) no . 2_566
C9 H20A 3.199(8) no . 2_566
H9 O28 3.141(6) no . 2_566
H9 H28B 3.25(8) no . 2_566
H9 H5A 2.9864(5) no . 2_566
H9 H18C 3.0486(5) no . 2_666
H9 H20A 2.9787(5) no . 2_566
H9 B1 3.218(6) no . 2_666
H9 F1 2.528(8) no . 2_666
H9 F2 2.876(6) no . 2_666
C10 H5A 3.371(8) no . 2_566
C12 H2A 3.220(11) no . 2_565
C12 H17B 3.315(9) no . 2_665
C12 H17C 3.261(9) no . 2_665
H12A Cl1 3.554(4) no . 2_665
H12A Cl2 2.949(4) no . 2_665
H12A C2 3.436(13) no . 2_565
H12A H2A 2.4929(4) no . 2_565
H12A H17B 3.0526(5) no . 2_665
H12A H17C 3.4451(5) no . 2_665
H12B H2A 3.1028(5) no . 2_565
H12B H17B 3.2177(5) no . 2_665
H12B H17C 3.1360(5) no . 2_665
H12C H3B 3.3138(5) no . 2_665
H12C C17 3.252(11) no . 2_665
H12C H17A 3.4384(6) no . 2_665
H12C H17B 3.1170(5) no . 2_665
H12C H17C 2.7069(4) no . 2_665
C13 H3A 3.434(10) no . 1_565
C13 H22B 3.523(10) no . 1_565
C13 H25A 3.450(11) no . 1_565
H13A H3A 3.4344(6) no . 1_565
H13A C22 3.085(9) no . 1_565
H13A H22A 3.2519(5) no . 1_565
H13A H22B 2.5911(4) no . 1_565
H13A H22C 2.9279(5) no . 1_565
H13A C25 3.583(11) no . 1_565
H13A H25A 2.6698(4) no . 1_565
H13B Cl1 3.454(3) no . 2_665
H13B Cl2 3.348(3) no . 1_465
H13B Cl2 3.503(4) no . 2_665
H13B C3 3.515(12) no . 1_565
H13B H3A 2.7255(5) no . 1_565
H13B H3C 3.4767(6) no . 1_565
H13B H22C 3.3790(5) no . 1_565
H13C Cl1 3.229(4) no . 1_565
H13C H25A 3.5255(5) no . 1_565
H14A H2A 3.5801(6) no . 2_565
H14A H2B 3.5483(5) no . 2_565
H14A H16B 3.1150(5) no . 1_455
H14A F4 3.373(10) no . 1_455
H14A F5 3.542(16) no . 1_455
H14B Cl2 2.982(4) no . 1_465
H14B H2A 3.1626(5) no . 2_565
H14B H3C 3.0711(5) no . 2_565
H14B H27B 3.1677(5) no . 1_465
H14B F4 3.538(10) no . 1_455
H14B F5 3.410(14) no . 1_455
H14C C22 3.588(10) no . 1_565
H14C H22A 3.0365(5) no . 1_565
H14C H22B 3.4180(5) no . 1_565
H14C H27B 3.3796(5) no . 1_465
H14C B1 3.354(6) no . 1_455
H14C F2 2.841(6) no . 1_455
H14C F4 2.948(12) no . 1_455
H14C F5 2.800(18) no . 1_455
C16 H2B 3.558(10) no . 2_665
C16 H3B 3.367(11) no . 2_665
C16 H3C 3.250(11) no . 2_665
H16A H2B 3.1849(5) no . 2_665
H16A C3 3.039(12) no . 2_665
H16A H3B 2.5333(4) no . 2_665
H16A H3C 2.7761(4) no . 2_665
H16B O1 2.790(7) no . 1_655
H16B H28A 2.89(8) no . 1_655
H16B H2B 3.0182(5) no . 2_665
H16B C3 3.532(11) no . 2_665
H16B H3B 3.4254(6) no . 2_665
H16B H3C 3.0375(5) no . 2_665
H16B H14A 3.1150(5) no . 1_655
H16B F4 2.943(11) no . .
H16B F5 3.502(18) no . .
H16C H3C 3.4326(5) no . 2_665
H16C H27B 3.3243(5) no . 1_565
H16C F4 2.555(12) no . .
H16C F5 3.052(19) no . .
C17 H12C 3.252(11) no . 2_665
C17 H27A 3.582(10) no . .
H17A H12C 3.4384(6) no . 2_665
H17A H27A 3.0711(5) no . .
H17B O1 3.051(8) no . 1_655
H17B H2A 3.4045(6) no . 1_655
H17B C12 3.315(9) no . 2_665
H17B H12A 3.0526(5) no . 2_665
H17B H12B 3.2177(5) no . 2_665
H17B H12C 3.1170(5) no . 2_665
H17B H27A 3.1703(6) no . .
H17C C12 3.261(9) no . 2_665
H17C H12A 3.4451(5) no . 2_665
H17C H12B 3.1360(5) no . 2_665
H17C H12C 2.7069(4) no . 2_665
H17C H17C 2.8108(5) no . 2_665
C18 H28A 3.21(10) no . 1_655
C18 H8 3.318(10) no . 2_666
C18 H20A 3.242(10) no . 1_655
C18 H20B 3.439(10) no . 1_655
C18 H20C 3.366(10) no . 1_655
H18A O1 2.768(7) no . 1_655
H18A O28 2.841(8) no . 1_655
H18A H28A 2.38(10) no . 1_655
H18A H28B 3.42(10) no . 1_655
H18A H8 3.4777(6) no . 2_666
H18A C20 2.852(9) no . 1_655
H18A H20A 2.6744(4) no . 1_655
H18A H20B 2.9109(5) no . 1_655
H18A H20C 2.4980(4) no . 1_655
H18B H8 2.7808(5) no . 2_666
H18B C20 3.394(10) no . 1_655
H18B H20A 3.1164(5) no . 1_655
H18B H20B 3.0626(5) no . 1_655
H18B H20C 3.4522(6) no . 1_655
H18C O28 3.430(7) no . 1_655
H18C H28A 3.26(9) no . 1_655
H18C H8 3.1861(5) no . 2_666
H18C H9 3.0486(5) no . 2_666
H18C H20A 3.4493(5) no . 1_655
H18C B1 3.487(7) no . .
H18C F1 2.832(10) no . .
H18C F4 2.916(14) no . .
C20 H8 3.212(9) no . 2_566
C20 H18A 2.852(9) no . 1_455
C20 H18B 3.394(10) no . 1_455
H20A C8 2.901(8) no . 2_566
H20A H8 2.4602(4) no . 2_566
H20A C9 3.199(8) no . 2_566
H20A H9 2.9787(5) no . 2_566
H20A C18 3.242(10) no . 1_455
H20A H18A 2.6744(4) no . 1_455
H20A H18B 3.1164(5) no . 1_455
H20A H18C 3.4493(5) no . 1_455
H20B H8 3.1209(5) no . 2_566
H20B C18 3.439(10) no . 1_455
H20B H18A 2.9109(5) no . 1_455
H20B H18B 3.0626(5) no . 1_455
H20B C24 3.471(10) no . 1_455
H20B H24A 2.8869(4) no . 1_455
H20B H24C 3.1517(5) no . 1_455
H20B H27A 2.9106(4) no . 1_455
H20B F3 3.139(9) no . 1_445
H20C C18 3.366(10) no . 1_455
H20C H18A 2.4980(4) no . 1_455
H20C H18B 3.4522(6) no . 1_455
H20C H27A 3.5098(5) no . 1_455
C21 H21A 3.492(9) no . 2_556
C21 H21C 2.971(9) no . 2_556
H21A C21 3.492(9) no . 2_556
H21A H21C 2.7246(4) no . 2_556
H21A H24A 3.1587(5) no . 1_455
H21A H26A 2.9353(4) no . 2_556
H21A H26C 3.5797(6) no . 2_556
H21A B1 3.435(7) no . 1_445
H21A F2 3.581(6) no . 1_445
H21A F3 2.383(14) no . 1_445
H21A F6 2.355(15) no . 1_445
H21B C7 3.261(8) no . 2_566
H21B H7 3.3071(5) no . 2_566
H21B C8 3.122(8) no . 2_566
H21B H8 3.1130(5) no . 2_566
H21B H21C 3.1446(5) no . 2_556
H21B H26C 3.5979(5) no . 2_556
H21C C21 2.971(9) no . 2_556
H21C H21A 2.7246(4) no . 2_556
H21C H21B 3.1446(5) no . 2_556
H21C H21C 2.5729(4) no . 2_556
H21C F6 3.482(15) no . 2_666
C22 H4B 3.491(9) no . 1_545
C22 H13A 3.085(9) no . 1_545
C22 H14C 3.588(10) no . 1_545
H22A Cl2 3.562(4) no . 1_455
H22A H4B 3.4021(5) no . 1_545
H22A H13A 3.2519(5) no . 1_545
H22A H14C 3.0365(5) no . 1_545
H22A C27 3.467(7) no . 1_455
H22A H27A 3.2723(5) no . 1_455
H22A H27B 3.1275(4) no . 1_455
H22A B1 3.313(7) no . 1_445
H22A F2 3.361(6) no . 1_445
H22A F3 2.513(13) no . 1_445
H22A F5 2.96(2) no . 1_445
H22A F6 3.063(14) no . 1_445
H22B C4 3.577(9) no . 1_545
H22B H4A 3.5354(6) no . 1_545
H22B H4B 2.7441(5) no . 1_545
H22B C13 3.523(10) no . 1_545
H22B H13A 2.5911(4) no . 1_545
H22B H14C 3.4180(5) no . 1_545
H22C Cl2 3.409(4) no . 1_455
H22C H13A 2.9279(5) no . 1_545
H22C H13B 3.3790(5) no . 1_545
C24 H7 3.310(11) no . 2_666
C24 H8 2.935(11) no . 2_666
C24 H20B 3.471(10) no . 1_655
C24 H26B 3.568(9) no . 2_656
H24A H7 3.1638(5) no . 2_666
H24A H8 2.9271(4) no . 2_666
H24A H20B 2.8869(4) no . 1_655
H24A H21A 3.1587(5) no . 1_655
H24A H26A 3.2710(5) no . 2_656
H24A H26B 3.1647(5) no . 2_656
H24A F3 2.842(10) no . 1_545
H24A F6 2.840(12) no . 1_545
H24B C7 3.328(10) no . 2_666
H24B H7 2.7048(4) no . 2_666
H24B C8 3.405(10) no . 2_666
H24B H8 2.8603(4) no . 2_666
H24B H26B 3.1317(5) no . 2_656
H24B F1 2.883(8) no . 2_666
H24B F6 3.529(13) no . 2_666
H24C H7 3.5937(6) no . 2_666
H24C C8 3.392(10) no . 2_666
H24C H8 2.5296(3) no . 2_666
H24C H20B 3.1517(5) no . 1_655
C25 H13A 3.583(11) no . 1_545
C25 H27A 3.124(10) no . .
C25 H27B 3.389(9) no . .
H25A Cl1 3.532(3) no . .
H25A H4A 3.5142(6) no . 1_545
H25A C13 3.450(11) no . 1_545
H25A H13A 2.6698(4) no . 1_545
H25A H13C 3.5255(5) no . 1_545
H25B Cl1 3.590(3) no . .
H25B C27 3.118(7) no . .
H25B H27A 2.8149(4) no . .
H25B H27B 2.7453(4) no . .
H25B B1 3.110(6) no . 1_545
H25B F1 3.268(8) no . 1_545
H25B F3 2.536(14) no . 1_545
H25B F4 3.024(12) no . 1_545
H25B F5 2.707(18) no . 1_545
H25B F6 2.889(14) no . 1_545
H25C Cl1 3.247(3) no . .
H25C C27 3.145(8) no . .
H25C H27A 2.5766(4) no . .
H25C H27B 3.2755(5) no . .
C26 H7 3.223(10) no . 1_545
C26 H26B 3.524(11) no . 2_656
H26A H7 3.5861(6) no . 1_545
H26A H21A 2.9353(4) no . 2_556
H26A H24A 3.2710(5) no . 2_656
H26A H26B 3.2047(5) no . 2_656
H26A B1 3.549(7) no . 2_666
H26A F1 3.418(9) no . 2_666
H26A F3 3.170(14) no . 2_666
H26A F6 2.464(14) no . 2_666
H26B H7 2.8077(5) no . 1_545
H26B C24 3.568(9) no . 2_656
H26B H24A 3.1647(5) no . 2_656
H26B H24B 3.1317(5) no . 2_656
H26B C26 3.524(11) no . 2_656
H26B H26A 3.2047(5) no . 2_656
H26B H26B 2.9979(4) no . 2_656
H26B B1 3.496(6) no . 1_545
H26B F1 2.861(8) no . 1_545
H26B F3 3.215(14) no . 1_545
H26B F6 2.912(14) no . 1_545
H26C C4 3.585(10) no . 1_545
H26C H4A 3.2799(5) no . 1_545
H26C H4B 3.1172(5) no . 1_545
H26C C7 3.524(9) no . 1_545
H26C H7 2.8331(5) no . 1_545
H26C H21A 3.5797(6) no . 2_556
H26C H21B 3.5979(5) no . 2_556
C27 H22A 3.467(7) no . 1_655
C27 H25B 3.118(7) no . .
C27 H25C 3.145(8) no . .
H27A C17 3.582(10) no . .
H27A H17A 3.0711(5) no . .
H27A H17B 3.1703(6) no . .
H27A H20B 2.9106(4) no . 1_655
H27A H20C 3.5098(5) no . 1_655
H27A H22A 3.2723(5) no . 1_655
H27A C25 3.124(10) no . .
H27A H25B 2.8149(4) no . .
H27A H25C 2.5766(4) no . .
H27A F3 3.464(13) no . 1_545
H27A F5 3.181(17) no . 1_545
H27B H3C 3.5207(5) no . 2_655
H27B H14B 3.1677(5) no . 1_645
H27B H14C 3.3796(5) no . 1_645
H27B H16C 3.3243(5) no . 1_545
H27B H22A 3.1275(4) no . 1_655
H27B C25 3.389(9) no . .
H27B H25B 2.7453(4) no . .
H27B H25C 3.2755(5) no . .
H27B B1 3.225(6) no . 1_545
H27B F3 2.927(14) no . 1_545
H27B F4 2.424(11) no . 1_545
H27B F5 1.928(13) no . 1_545
B1 H28B 2.96(6) no . 1_655
B1 H5B 3.139(7) no . 2_666
B1 H9 3.218(6) no . 2_666
B1 H14C 3.354(6) no . 1_655
B1 H18C 3.487(7) no . .
B1 H21A 3.435(7) no . 1_665
B1 H22A 3.313(7) no . 1_665
B1 H25B 3.110(6) no . 1_565
B1 H26A 3.549(7) no . 2_666
B1 H26B 3.496(6) no . 1_565
B1 H27B 3.225(6) no . 1_565
F1 H28B 3.58(8) no . 1_655
F1 H4A 2.975(9) no . .
F1 H5B 2.870(9) no . 2_666
F1 H7 2.712(8) no . .
F1 H9 2.528(8) no . 2_666
F1 H18C 2.832(10) no . .
F1 H24B 2.883(8) no . 2_666
F1 H25B 3.268(8) no . 1_565
F1 H26A 3.418(9) no . 2_666
F1 H26B 2.861(8) no . 1_565
F2 H28A 3.38(6) no . 1_655
F2 H28B 2.02(5) no . 1_655
F2 H4B 3.140(6) no . 1_655
F2 H5A 3.559(6) no . 2_666
F2 H5B 2.739(6) no . 2_666
F2 H9 2.876(6) no . 2_666
F2 H14C 2.841(6) no . 1_655
F2 H21A 3.581(6) no . 1_665
F2 H22A 3.361(6) no . 1_665
F3 H20B 3.139(9) no . 1_665
F3 H21A 2.383(14) no . 1_665
F3 H22A 2.513(13) no . 1_665
F3 H24A 2.842(10) no . 1_565
F3 H25B 2.536(14) no . 1_565
F3 H26A 3.170(14) no . 2_666
F3 H26B 3.215(14) no . 1_565
F3 H27A 3.464(13) no . 1_565
F3 H27B 2.927(14) no . 1_565
F4 H28A 3.41(7) no . 1_655
F4 H28B 2.86(8) no . 1_655
F4 H4A 3.323(13) no . .
F4 H14A 3.373(10) no . 1_655
F4 H14B 3.538(10) no . 1_655
F4 H14C 2.948(12) no . 1_655
F4 H16B 2.943(11) no . .
F4 H16C 2.555(12) no . .
F4 H18C 2.916(14) no . .
F4 H25B 3.024(12) no . 1_565
F4 H27B 2.424(11) no . 1_565
F5 H28B 3.20(6) no . 1_655
F5 H14A 3.542(16) no . 1_655
F5 H14B 3.410(14) no . 1_655
F5 H14C 2.800(18) no . 1_655
F5 H16B 3.502(18) no . .
F5 H16C 3.052(19) no . .
F5 H22A 2.96(2) no . 1_665
F5 H25B 2.707(18) no . 1_565
F5 H27A 3.181(17) no . 1_565
F5 H27B 1.928(13) no . 1_565
F6 H5B 2.988(12) no . 2_666
F6 H21A 2.355(15) no . 1_665
F6 H21C 3.482(15) no . 2_666
F6 H22A 3.063(14) no . 1_665
F6 H24A 2.840(12) no . 1_565
F6 H24B 3.529(13) no . 2_666
F6 H25B 2.889(14) no . 1_565
F6 H26A 2.464(14) no . 2_666
F6 H26B 2.912(14) no . 1_565

#==============================================================================

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O28 H28A O1 0.97(5) 1.68(4) 2.600(9) 155(8) .
O28 H28B F2 0.98(5) 2.02(7) 2.807(9) 136(7) 1_455
C2 H2A Cl2 0.99 2.97 3.708(13) 132.0 1_455
C9 H9 F1 0.95 2.53 3.247(13) 132.6 2_666
C16 H16C F4 0.98 2.55 3.175(15) 121.2 .
C21 H21A F3 0.98 2.38 3.313(15) 158.3 1_445
C21 H21A F6 0.98 2.35 3.332(15) 175.1 1_445
C22 H22A F3 0.98 2.51 3.394(16) 149.5 1_445
C25 H25B F3 0.98 2.54 3.458(17) 156.8 1_545
C26 H26A F6 0.98 2.46 3.398(16) 159.4 2_666
C27 H27B F4 0.99 2.42 3.41(2) 173.8 1_545
C27 H27B F5 0.99 1.93 2.892(18) 163.9 1_545

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


#==============================================================================
#     End of CIF
#==============================================================================


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane and hexane'
_chemical_properties_physical    'Air-sensitive, Hygroscopic, Oxygen-sensitive'
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_jcdch26
_database_code_depnum_ccdc_archive 'CCDC 1024671'
_audit_update_record             
;
2014-09-16 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H43 B F4 Ir N O P2'
_chemical_formula_moiety         'C24 H43 B F4 Ir N O P2'
_chemical_formula_weight         702.58
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   12.306(2)
_cell_length_b                   8.3002(15)
_cell_length_c                   28.365(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.010(5)
_cell_angle_gamma                90.0000
_cell_volume                     2895.5(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9070
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      28.70
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400.00
_exptl_absorpt_coefficient_mu    4.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_T_max  0.788

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            15439
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_theta_min         2.764
_diffrn_reflns_theta_max         25.367
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       34
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             5147
_reflns_number_gt                4721
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1247
_refine_ls_wR_factor_gt          0.1217
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5147
_refine_ls_number_parameters     319
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0491P)²+16.7504P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.78
_refine_diff_density_min         -1.62
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.38572(2) 0.12976(3) 0.61081(2) 0.02089(13) Uani 1 4 d . . .
P1 P 0.53240(14) 0.0501(2) 0.65933(6) 0.0194(4) Uani 1 4 d . . .
P2 P 0.23129(15) 0.2518(2) 0.57756(6) 0.0238(4) Uani 1 4 d . . .
F1 F 0.5286(6) -0.0332(9) 0.8227(2) 0.084(2) Uani 1 4 d . . .
F2 F 0.6250(6) 0.1919(12) 0.8147(2) 0.111(3) Uani 1 4 d . . .
F3 F 0.6287(5) 0.0573(9) 0.88358(19) 0.0671(18) Uani 1 4 d . . .
F4 F 0.4713(6) 0.1756(10) 0.8536(4) 0.103(3) Uani 1 4 d . . .
O1 O 0.4244(6) -0.0931(9) 0.5295(2) 0.060(2) Uani 1 4 d . . .
N1 N 0.3506(4) 0.2766(7) 0.66945(18) 0.0207(12) Uani 1 4 d . . .
C1 C 0.4098(7) -0.0073(11) 0.5602(3) 0.037(2) Uani 1 4 d . . .
C2 C 0.4798(6) 0.1095(8) 0.7163(2) 0.0249(16) Uani 1 4 d . . .
C3 C 0.2243(6) 0.4264(9) 0.6170(2) 0.0266(16) Uani 1 4 d . . .
C4 C 0.4018(6) 0.2514(8) 0.7120(2) 0.0223(15) Uani 1 4 d . . .
C5 C 0.3798(6) 0.3477(9) 0.7503(3) 0.0277(16) Uani 1 4 d . . .
C6 C 0.2996(6) 0.4623(10) 0.7463(3) 0.0288(16) Uani 1 4 d . . .
C7 C 0.2455(6) 0.4845(9) 0.7033(3) 0.0268(16) Uani 1 4 d . . .
C8 C 0.2728(6) 0.3934(8) 0.6654(2) 0.0203(14) Uani 1 4 d . . .
C9 C 0.5563(6) -0.1745(9) 0.6658(3) 0.0267(16) Uani 1 4 d . . .
C10 C 0.6262(7) -0.2279(10) 0.6247(3) 0.0346(18) Uani 1 4 d . . .
C11 C 0.6149(7) -0.2164(10) 0.7134(3) 0.0344(18) Uani 1 4 d . . .
C12 C 0.4487(7) -0.2646(10) 0.6632(3) 0.040(2) Uani 1 4 d . . .
C13 C 0.6616(6) 0.1650(9) 0.6530(3) 0.0287(17) Uani 1 4 d . . .
C14 C 0.7572(6) 0.1078(10) 0.6849(3) 0.036(2) Uani 1 4 d . . .
C15 C 0.6345(7) 0.3398(9) 0.6671(4) 0.041(2) Uani 1 4 d . . .
C16 C 0.6940(7) 0.1655(11) 0.6014(3) 0.0369(19) Uani 1 4 d . . .
C17 C 0.1025(7) 0.1351(10) 0.5845(3) 0.0338(19) Uani 1 4 d . . .
C18 C 0.0858(7) 0.1186(10) 0.6380(3) 0.037(2) Uani 1 4 d . . .
C19 C 0.1156(8) -0.0347(11) 0.5634(3) 0.046(2) Uani 1 4 d . . .
C20 C 0.0015(6) 0.2140(12) 0.5630(3) 0.043(2) Uani 1 4 d . . .
C21 C 0.2375(7) 0.3449(12) 0.5173(3) 0.042(2) Uani 1 4 d . . .
C22 C 0.3525(7) 0.4071(12) 0.5093(3) 0.047(2) Uani 1 4 d . . .
C23 C 0.2107(8) 0.2152(13) 0.4794(3) 0.053(3) Uani 1 4 d . . .
C24 C 0.1577(7) 0.4900(12) 0.5117(3) 0.045(2) Uani 1 4 d . . .
B1 B 0.5696(8) 0.1075(13) 0.8462(3) 0.039(2) Uani 1 4 d . . .
H2A H 0.44171 0.01672 0.73015 0.0299 Uiso 1 4 calc R . .
H2B H 0.54145 0.13869 0.738 0.0299 Uiso 1 4 calc R . .
H3A H 0.2633 0.51787 0.60289 0.0320 Uiso 1 4 calc R . .
H3B H 0.1473 0.45833 0.61979 0.0320 Uiso 1 4 calc R . .
H5 H 0.42009 0.33461 0.77923 0.0333 Uiso 1 4 calc R . .
H6 H 0.28154 0.52563 0.77282 0.0346 Uiso 1 4 calc R . .
H7 H 0.18954 0.56295 0.70013 0.0321 Uiso 1 4 calc R . .
H10A H 0.59104 -0.19439 0.59476 0.0416 Uiso 1 4 calc R . .
H10B H 0.63383 -0.34546 0.62515 0.0416 Uiso 1 4 calc R . .
H10C H 0.69822 -0.17803 0.62802 0.0416 Uiso 1 4 calc R . .
H11A H 0.62152 -0.33364 0.71633 0.0413 Uiso 1 4 calc R . .
H11B H 0.57269 -0.17442 0.73933 0.0413 Uiso 1 4 calc R . .
H11C H 0.68744 -0.16767 0.71455 0.0413 Uiso 1 4 calc R . .
H12A H 0.46146 -0.37888 0.67 0.0479 Uiso 1 4 calc R . .
H12B H 0.41529 -0.25313 0.6315 0.0479 Uiso 1 4 calc R . .
H12C H 0.39997 -0.21967 0.68643 0.0479 Uiso 1 4 calc R . .
H14A H 0.82001 0.17815 0.68052 0.0437 Uiso 1 4 calc R . .
H14B H 0.77618 -0.00304 0.67657 0.0437 Uiso 1 4 calc R . .
H14C H 0.73649 0.11175 0.7179 0.0437 Uiso 1 4 calc R . .
H15A H 0.57051 0.37682 0.64861 0.0492 Uiso 1 4 calc R . .
H15B H 0.69651 0.40977 0.66082 0.0492 Uiso 1 4 calc R . .
H15C H 0.61933 0.3437 0.70075 0.0492 Uiso 1 4 calc R . .
H16A H 0.72172 0.05898 0.59307 0.0443 Uiso 1 4 calc R . .
H16B H 0.75064 0.24657 0.59705 0.0443 Uiso 1 4 calc R . .
H16C H 0.63029 0.19134 0.58112 0.0443 Uiso 1 4 calc R . .
H18A H 0.02287 0.04922 0.64314 0.0438 Uiso 1 4 calc R . .
H18B H 0.07297 0.22527 0.65148 0.0438 Uiso 1 4 calc R . .
H18C H 0.15083 0.0708 0.65316 0.0438 Uiso 1 4 calc R . .
H19A H 0.12471 -0.02606 0.52931 0.0550 Uiso 1 4 calc R . .
H19B H 0.05071 -0.09895 0.5694 0.0550 Uiso 1 4 calc R . .
H19C H 0.17966 -0.08699 0.57808 0.0550 Uiso 1 4 calc R . .
H20A H -0.0626 0.15065 0.57078 0.0512 Uiso 1 4 calc R . .
H20B H 0.00722 0.2193 0.52868 0.0512 Uiso 1 4 calc R . .
H20C H -0.00538 0.32327 0.57568 0.0512 Uiso 1 4 calc R . .
H22A H 0.35428 0.46047 0.4785 0.0566 Uiso 1 4 calc R . .
H22B H 0.40363 0.31652 0.51009 0.0566 Uiso 1 4 calc R . .
H22C H 0.37334 0.48424 0.53417 0.0566 Uiso 1 4 calc R . .
H23A H 0.25774 0.12122 0.48492 0.0639 Uiso 1 4 calc R . .
H23B H 0.22308 0.25943 0.44804 0.0639 Uiso 1 4 calc R . .
H23C H 0.13447 0.18272 0.48138 0.0639 Uiso 1 4 calc R . .
H24A H 0.16679 0.54105 0.48091 0.0537 Uiso 1 4 calc R . .
H24B H 0.17334 0.56865 0.53677 0.0537 Uiso 1 4 calc R . .
H24C H 0.08273 0.45156 0.51382 0.0537 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ir1 P1 2.3270(18) yes . .
Ir1 P2 2.3242(19) yes . .
Ir1 N1 2.119(6) yes . .
Ir1 C1 1.864(8) yes . .
P1 C2 1.829(7) yes . .
P1 C9 1.895(7) yes . .
P1 C13 1.868(8) yes . .
P2 C3 1.834(8) yes . .
P2 C17 1.874(8) yes . .
P2 C21 1.881(8) yes . .
F1 B1 1.428(13) yes . .
F2 B1 1.340(13) yes . .
F3 B1 1.331(11) yes . .
F4 B1 1.358(13) yes . .
O1 C1 1.144(11) yes . .
N1 C4 1.358(8) yes . .
N1 C8 1.364(9) yes . .
C2 C4 1.522(10) yes . .
C3 C8 1.502(10) yes . .
C4 C5 1.382(10) yes . .
C5 C6 1.373(11) yes . .
C6 C7 1.381(10) yes . .
C7 C8 1.368(10) yes . .
C9 C10 1.538(11) yes . .
C9 C11 1.547(10) yes . .
C9 C12 1.520(11) yes . .
C13 C14 1.533(11) yes . .
C13 C15 1.544(11) yes . .
C13 C16 1.530(12) yes . .
C17 C18 1.543(12) yes . .
C17 C19 1.542(12) yes . .
C17 C20 1.514(12) yes . .
C21 C22 1.531(13) yes . .
C21 C23 1.548(13) yes . .
C21 C24 1.559(13) yes . .
C2 H2A 0.990 no . .
C2 H2B 0.990 no . .
C3 H3A 0.990 no . .
C3 H3B 0.990 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C10 H10A 0.980 no . .
C10 H10B 0.980 no . .
C10 H10C 0.980 no . .
C11 H11A 0.980 no . .
C11 H11B 0.980 no . .
C11 H11C 0.980 no . .
C12 H12A 0.980 no . .
C12 H12B 0.980 no . .
C12 H12C 0.980 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C16 H16A 0.980 no . .
C16 H16B 0.980 no . .
C16 H16C 0.980 no . .
C18 H18A 0.980 no . .
C18 H18B 0.980 no . .
C18 H18C 0.980 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C19 H19C 0.980 no . .
C20 H20A 0.980 no . .
C20 H20B 0.980 no . .
C20 H20C 0.980 no . .
C22 H22A 0.980 no . .
C22 H22B 0.980 no . .
C22 H22C 0.980 no . .
C23 H23A 0.980 no . .
C23 H23B 0.980 no . .
C23 H23C 0.980 no . .
C24 H24A 0.980 no . .
C24 H24B 0.980 no . .
C24 H24C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
P1 Ir1 P2 165.95(7) yes . . .
P1 Ir1 N1 82.80(15) yes . . .
P1 Ir1 C1 98.1(3) yes . . .
P2 Ir1 N1 83.18(15) yes . . .
P2 Ir1 C1 95.9(3) yes . . .
N1 Ir1 C1 176.6(3) yes . . .
Ir1 P1 C2 98.9(2) yes . . .
Ir1 P1 C9 116.8(2) yes . . .
Ir1 P1 C13 116.3(3) yes . . .
C2 P1 C9 103.8(3) yes . . .
C2 P1 C13 106.0(4) yes . . .
C9 P1 C13 112.4(3) yes . . .
Ir1 P2 C3 98.7(2) yes . . .
Ir1 P2 C17 114.5(3) yes . . .
Ir1 P2 C21 119.3(3) yes . . .
C3 P2 C17 106.6(4) yes . . .
C3 P2 C21 103.5(4) yes . . .
C17 P2 C21 111.7(4) yes . . .
Ir1 N1 C4 120.5(5) yes . . .
Ir1 N1 C8 120.2(4) yes . . .
C4 N1 C8 119.2(6) yes . . .
Ir1 C1 O1 179.0(8) yes . . .
P1 C2 C4 112.3(5) yes . . .
P2 C3 C8 112.8(5) yes . . .
N1 C4 C2 117.5(6) yes . . .
N1 C4 C5 120.8(6) yes . . .
C2 C4 C5 121.7(6) yes . . .
C4 C5 C6 119.7(7) yes . . .
C5 C6 C7 119.2(7) yes . . .
C6 C7 C8 119.9(7) yes . . .
N1 C8 C3 117.6(6) yes . . .
N1 C8 C7 121.1(6) yes . . .
C3 C8 C7 121.2(6) yes . . .
P1 C9 C10 107.4(5) yes . . .
P1 C9 C11 111.8(5) yes . . .
P1 C9 C12 110.3(5) yes . . .
C10 C9 C11 109.9(6) yes . . .
C10 C9 C12 109.3(6) yes . . .
C11 C9 C12 108.0(6) yes . . .
P1 C13 C14 115.0(6) yes . . .
P1 C13 C15 105.2(5) yes . . .
P1 C13 C16 110.1(5) yes . . .
C14 C13 C15 107.9(7) yes . . .
C14 C13 C16 110.2(6) yes . . .
C15 C13 C16 108.1(7) yes . . .
P2 C17 C18 107.0(5) yes . . .
P2 C17 C19 109.4(6) yes . . .
P2 C17 C20 114.8(6) yes . . .
C18 C17 C19 108.6(7) yes . . .
C18 C17 C20 107.3(7) yes . . .
C19 C17 C20 109.5(7) yes . . .
P2 C21 C22 109.9(6) yes . . .
P2 C21 C23 109.3(6) yes . . .
P2 C21 C24 111.4(6) yes . . .
C22 C21 C23 107.9(7) yes . . .
C22 C21 C24 107.9(8) yes . . .
C23 C21 C24 110.4(7) yes . . .
F1 B1 F2 107.3(8) yes . . .
F1 B1 F3 106.9(8) yes . . .
F1 B1 F4 96.3(8) yes . . .
F2 B1 F3 114.7(8) yes . . .
F2 B1 F4 111.2(9) yes . . .
F3 B1 F4 118.2(9) yes . . .
P1 C2 H2A 109.146 no . . .
P1 C2 H2B 109.142 no . . .
C4 C2 H2A 109.134 no . . .
C4 C2 H2B 109.137 no . . .
H2A C2 H2B 107.863 no . . .
P2 C3 H3A 109.033 no . . .
P2 C3 H3B 109.038 no . . .
C8 C3 H3A 109.028 no . . .
C8 C3 H3B 109.031 no . . .
H3A C3 H3B 107.806 no . . .
C4 C5 H5 120.141 no . . .
C6 C5 H5 120.126 no . . .
C5 C6 H6 120.412 no . . .
C7 C6 H6 120.396 no . . .
C6 C7 H7 120.068 no . . .
C8 C7 H7 120.080 no . . .
C9 C10 H10A 109.463 no . . .
C9 C10 H10B 109.464 no . . .
C9 C10 H10C 109.466 no . . .
H10A C10 H10B 109.475 no . . .
H10A C10 H10C 109.479 no . . .
H10B C10 H10C 109.480 no . . .
C9 C11 H11A 109.468 no . . .
C9 C11 H11B 109.469 no . . .
C9 C11 H11C 109.466 no . . .
H11A C11 H11B 109.480 no . . .
H11A C11 H11C 109.472 no . . .
H11B C11 H11C 109.473 no . . .
C9 C12 H12A 109.473 no . . .
C9 C12 H12B 109.470 no . . .
C9 C12 H12C 109.471 no . . .
H12A C12 H12B 109.475 no . . .
H12A C12 H12C 109.475 no . . .
H12B C12 H12C 109.464 no . . .
C13 C14 H14A 109.477 no . . .
C13 C14 H14B 109.478 no . . .
C13 C14 H14C 109.469 no . . .
H14A C14 H14B 109.480 no . . .
H14A C14 H14C 109.459 no . . .
H14B C14 H14C 109.466 no . . .
C13 C15 H15A 109.473 no . . .
C13 C15 H15B 109.477 no . . .
C13 C15 H15C 109.465 no . . .
H15A C15 H15B 109.477 no . . .
H15A C15 H15C 109.471 no . . .
H15B C15 H15C 109.464 no . . .
C13 C16 H16A 109.479 no . . .
C13 C16 H16B 109.472 no . . .
C13 C16 H16C 109.475 no . . .
H16A C16 H16B 109.463 no . . .
H16A C16 H16C 109.476 no . . .
H16B C16 H16C 109.463 no . . .
C17 C18 H18A 109.468 no . . .
C17 C18 H18B 109.462 no . . .
C17 C18 H18C 109.465 no . . .
H18A C18 H18B 109.487 no . . .
H18A C18 H18C 109.473 no . . .
H18B C18 H18C 109.472 no . . .
C17 C19 H19A 109.477 no . . .
C17 C19 H19B 109.468 no . . .
C17 C19 H19C 109.468 no . . .
H19A C19 H19B 109.471 no . . .
H19A C19 H19C 109.472 no . . .
H19B C19 H19C 109.471 no . . .
C17 C20 H20A 109.481 no . . .
C17 C20 H20B 109.474 no . . .
C17 C20 H20C 109.473 no . . .
H20A C20 H20B 109.466 no . . .
H20A C20 H20C 109.473 no . . .
H20B C20 H20C 109.460 no . . .
C21 C22 H22A 109.473 no . . .
C21 C22 H22B 109.475 no . . .
C21 C22 H22C 109.468 no . . .
H22A C22 H22B 109.466 no . . .
H22A C22 H22C 109.472 no . . .
H22B C22 H22C 109.472 no . . .
C21 C23 H23A 109.471 no . . .
C21 C23 H23B 109.472 no . . .
C21 C23 H23C 109.468 no . . .
H23A C23 H23B 109.471 no . . .
H23A C23 H23C 109.465 no . . .
H23B C23 H23C 109.480 no . . .
C21 C24 H24A 109.473 no . . .
C21 C24 H24B 109.474 no . . .
C21 C24 H24C 109.470 no . . .
H24A C24 H24B 109.473 no . . .
H24A C24 H24C 109.477 no . . .
H24B C24 H24C 109.460 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
P1 Ir1 N1 C4 -13.3(4) no . . . .
P1 Ir1 N1 C8 169.5(4) no . . . .
N1 Ir1 P1 C2 20.64(17) no . . . .
N1 Ir1 P1 C9 131.10(18) no . . . .
N1 Ir1 P1 C13 -92.26(18) no . . . .
C1 Ir1 P1 C2 -156.1(3) no . . . .
C1 Ir1 P1 C9 -45.6(3) no . . . .
C1 Ir1 P1 C13 91.0(3) no . . . .
P2 Ir1 N1 C4 167.6(4) no . . . .
P2 Ir1 N1 C8 -9.6(4) no . . . .
N1 Ir1 P2 C3 18.58(17) no . . . .
N1 Ir1 P2 C17 -94.28(18) no . . . .
N1 Ir1 P2 C21 129.56(18) no . . . .
C1 Ir1 P2 C3 -164.7(3) no . . . .
C1 Ir1 P2 C17 82.4(3) no . . . .
C1 Ir1 P2 C21 -53.7(3) no . . . .
Ir1 P1 C2 C4 -28.9(4) no . . . .
Ir1 P1 C9 C10 86.1(4) no . . . .
Ir1 P1 C9 C11 -153.3(3) no . . . .
Ir1 P1 C9 C12 -33.0(5) no . . . .
Ir1 P1 C13 C14 -179.0(3) no . . . .
Ir1 P1 C13 C15 62.4(5) no . . . .
Ir1 P1 C13 C16 -53.8(5) no . . . .
C2 P1 C9 C10 -166.3(4) no . . . .
C2 P1 C9 C11 -45.7(5) no . . . .
C2 P1 C9 C12 74.6(5) no . . . .
C9 P1 C2 C4 -149.5(4) no . . . .
C2 P1 C13 C14 72.2(5) no . . . .
C2 P1 C13 C15 -46.4(5) no . . . .
C2 P1 C13 C16 -162.6(4) no . . . .
C13 P1 C2 C4 91.9(5) no . . . .
C9 P1 C13 C14 -40.6(6) no . . . .
C9 P1 C13 C15 -159.1(4) no . . . .
C9 P1 C13 C16 84.7(5) no . . . .
C13 P1 C9 C10 -52.2(5) no . . . .
C13 P1 C9 C11 68.5(5) no . . . .
C13 P1 C9 C12 -171.3(4) no . . . .
Ir1 P2 C3 C8 -28.3(5) no . . . .
Ir1 P2 C17 C18 60.9(5) no . . . .
Ir1 P2 C17 C19 -56.5(5) no . . . .
Ir1 P2 C17 C20 179.9(4) no . . . .
Ir1 P2 C21 C22 -30.5(6) no . . . .
Ir1 P2 C21 C23 87.8(5) no . . . .
Ir1 P2 C21 C24 -150.0(3) no . . . .
C3 P2 C17 C18 -47.2(5) no . . . .
C3 P2 C17 C19 -164.6(4) no . . . .
C3 P2 C17 C20 71.8(5) no . . . .
C17 P2 C3 C8 90.6(5) no . . . .
C3 P2 C21 C22 77.8(6) no . . . .
C3 P2 C21 C23 -163.9(5) no . . . .
C3 P2 C21 C24 -41.7(6) no . . . .
C21 P2 C3 C8 -151.4(5) no . . . .
C17 P2 C21 C22 -167.8(5) no . . . .
C17 P2 C21 C23 -49.5(6) no . . . .
C17 P2 C21 C24 72.7(6) no . . . .
C21 P2 C17 C18 -159.6(4) no . . . .
C21 P2 C17 C19 82.9(5) no . . . .
C21 P2 C17 C20 -40.7(6) no . . . .
Ir1 N1 C4 C2 -3.2(8) no . . . .
Ir1 N1 C4 C5 179.5(4) no . . . .
Ir1 N1 C8 C3 -7.4(7) no . . . .
Ir1 N1 C8 C7 177.0(4) no . . . .
C4 N1 C8 C3 175.3(5) no . . . .
C4 N1 C8 C7 -0.2(9) no . . . .
C8 N1 C4 C2 174.1(5) no . . . .
C8 N1 C4 C5 -3.3(9) no . . . .
P1 C2 C4 N1 23.6(8) no . . . .
P1 C2 C4 C5 -159.0(5) no . . . .
P2 C3 C8 N1 25.8(8) no . . . .
P2 C3 C8 C7 -158.7(5) no . . . .
N1 C4 C5 C6 4.9(10) no . . . .
C2 C4 C5 C6 -172.3(6) no . . . .
C4 C5 C6 C7 -3.0(11) no . . . .
C5 C6 C7 C8 -0.4(11) no . . . .
C6 C7 C8 N1 2.1(10) no . . . .
C6 C7 C8 C3 -173.3(6) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N1 C6 2.760(9) no . .
N1 C15 3.536(11) no . .
N1 C18 3.597(10) no . .
C2 C11 3.177(11) no . .
C2 C12 3.466(11) no . .
C2 C14 3.558(11) no . .
C2 C15 3.068(12) no . .
C3 C18 3.140(11) no . .
C3 C20 3.559(11) no . .
C3 C22 3.491(11) no . .
C3 C24 3.115(11) no . .
C4 C7 2.733(10) no . .
C4 C15 3.259(12) no . .
C5 C8 2.731(10) no . .
C8 C18 3.313(11) no . .
C9 C14 3.435(11) no . .
C10 C13 3.383(11) no . .
C10 C16 3.440(12) no . .
C11 C14 3.326(12) no . .
C17 C23 3.373(12) no . .
C19 C23 3.397(13) no . .
C20 C21 3.400(12) no . .
C20 C23 3.561(12) no . .
C20 C24 3.355(13) no . .
F1 C2 3.278(9) no . .
F1 C7 3.431(10) no . 2_546
F1 C18 3.419(11) no . 2_546
F2 C2 3.332(10) no . .
F2 C10 3.522(11) no . 2_656
F2 C11 3.412(11) no . 2_656
F3 C10 3.518(11) no . 2_656
F3 C23 3.433(11) no . 4_555
F4 C3 3.304(11) no . 2_546
F4 C5 3.414(12) no . .
F4 C7 3.455(11) no . 2_546
F4 C19 3.557(13) no . 2_556
O1 O1 2.979(10) no . 3_656
O1 C1 3.419(11) no . 3_656
C1 O1 3.419(11) no . 3_656
C2 F1 3.278(9) no . .
C2 F2 3.332(10) no . .
C3 F4 3.304(11) no . 2_556
C5 F4 3.414(12) no . .
C7 F1 3.431(10) no . 2_556
C7 F4 3.455(11) no . 2_556
C7 C12 3.476(11) no . 1_565
C8 C12 3.572(11) no . 1_565
C10 F2 3.522(11) no . 2_646
C10 F3 3.518(11) no . 2_646
C11 F2 3.412(11) no . 2_646
C11 C14 3.553(11) no . 2_646
C12 C7 3.476(11) no . 1_545
C12 C8 3.572(11) no . 1_545
C14 C11 3.553(11) no . 2_656
C18 F1 3.419(11) no . 2_556
C19 F4 3.557(13) no . 2_546
C23 F3 3.433(11) no . 4_454
Ir1 H2A 3.5567 no . .
Ir1 H3A 3.5600 no . .
Ir1 H12B 3.2499 no . .
Ir1 H15A 3.2179 no . .
Ir1 H16C 3.1948 no . .
Ir1 H18C 3.2065 no . .
Ir1 H19C 3.2192 no . .
Ir1 H22B 3.2646 no . .
P1 H10A 2.8437 no . .
P1 H10C 2.9437 no . .
P1 H11B 2.9647 no . .
P1 H11C 3.0251 no . .
P1 H12B 2.9925 no . .
P1 H12C 2.8894 no . .
P1 H14B 3.0546 no . .
P1 H14C 3.0061 no . .
P1 H15A 2.7706 no . .
P1 H15C 2.8939 no . .
P1 H16A 3.0451 no . .
P1 H16C 2.8168 no . .
P2 H18B 2.9202 no . .
P2 H18C 2.8259 no . .
P2 H19A 2.9644 no . .
P2 H19C 2.8834 no . .
P2 H20B 3.0546 no . .
P2 H20C 2.9708 no . .
P2 H22B 2.9552 no . .
P2 H22C 2.9056 no . .
P2 H23A 2.8716 no . .
P2 H23C 2.9939 no . .
P2 H24B 2.9503 no . .
P2 H24C 3.0211 no . .
O1 H10A 2.8415 no . .
O1 H12B 3.1892 no . .
O1 H19C 3.3559 no . .
O1 H22B 3.4525 no . .
O1 H23A 2.9643 no . .
N1 H2A 2.9565 no . .
N1 H2B 3.2075 no . .
N1 H3A 2.9300 no . .
N1 H3B 3.2046 no . .
N1 H5 3.2361 no . .
N1 H7 3.2332 no . .
N1 H15A 2.9116 no . .
N1 H15C 3.4393 no . .
N1 H18B 3.4628 no . .
N1 H18C 3.0159 no . .
C1 H10A 2.8630 no . .
C1 H12B 2.8731 no . .
C1 H16C 3.2125 no . .
C1 H19A 3.5893 no . .
C1 H19C 2.9695 no . .
C1 H22B 3.0393 no . .
C1 H23A 2.9855 no . .
C2 H5 2.7035 no . .
C2 H11B 2.6898 no . .
C2 H11C 3.4400 no . .
C2 H12C 3.0149 no . .
C2 H14C 3.1576 no . .
C2 H15A 3.1632 no . .
C2 H15C 2.6409 no . .
C3 H7 2.6649 no . .
C3 H18B 2.7093 no . .
C3 H18C 3.2628 no . .
C3 H20C 3.1404 no . .
C3 H22C 3.0682 no . .
C3 H24B 2.6200 no . .
C3 H24C 3.3592 no . .
C4 H6 3.2440 no . .
C4 H15A 2.9816 no . .
C4 H15C 2.8134 no . .
C5 H2A 2.9128 no . .
C5 H2B 2.6712 no . .
C5 H7 3.2351 no . .
C5 H15C 3.3094 no . .
C7 H3A 2.8780 no . .
C7 H3B 2.6309 no . .
C7 H5 3.2363 no . .
C7 H18B 3.3293 no . .
C8 H6 3.2383 no . .
C8 H18B 2.8426 no . .
C8 H18C 3.0829 no . .
C9 H2A 2.8324 no . .
C9 H2B 3.3187 no . .
C9 H14B 3.0630 no . .
C9 H14C 3.5380 no . .
C9 H16A 3.5280 no . .
C10 H11A 2.7457 no . .
C10 H11B 3.3694 no . .
C10 H11C 2.6794 no . .
C10 H12A 2.7409 no . .
C10 H12B 2.6176 no . .
C10 H12C 3.3410 no . .
C10 H14B 2.9775 no . .
C10 H16A 2.8165 no . .
C11 H2A 2.9295 no . .
C11 H2B 3.1679 no . .
C11 H10A 3.3715 no . .
C11 H10B 2.7392 no . .
C11 H10C 2.6810 no . .
C11 H12A 2.5945 no . .
C11 H12B 3.3340 no . .
C11 H12C 2.7267 no . .
C11 H14B 2.8831 no . .
C11 H14C 3.1084 no . .
C12 H2A 3.0126 no . .
C12 H10A 2.7230 no . .
C12 H10B 2.6417 no . .
C12 H10C 3.3399 no . .
C12 H11A 2.6264 no . .
C12 H11B 2.7055 no . .
C12 H11C 3.3316 no . .
C13 H2B 2.8804 no . .
C13 H10A 3.5045 no . .
C13 H10C 2.9722 no . .
C13 H11C 3.2761 no . .
C14 H2B 3.1091 no . .
C14 H10C 2.9451 no . .
C14 H11C 2.5931 no . .
C14 H15A 3.3401 no . .
C14 H15B 2.6962 no . .
C14 H15C 2.6399 no . .
C14 H16A 2.6562 no . .
C14 H16B 2.7430 no . .
C14 H16C 3.3553 no . .
C15 H2B 2.8821 no . .
C15 H14A 2.6636 no . .
C15 H14B 3.3430 no . .
C15 H14C 2.6661 no . .
C15 H16A 3.3390 no . .
C15 H16B 2.6049 no . .
C15 H16C 2.7308 no . .
C16 H10A 3.2476 no . .
C16 H10C 2.9495 no . .
C16 H14A 2.6843 no . .
C16 H14B 2.7152 no . .
C16 H14C 3.3565 no . .
C16 H15A 2.7052 no . .
C16 H15B 2.6354 no . .
C16 H15C 3.3391 no . .
C17 H3B 2.9091 no . .
C17 H23A 3.4671 no . .
C17 H23C 2.9914 no . .
C17 H24C 3.3081 no . .
C18 H3B 2.9695 no . .
C18 H19A 3.3573 no . .
C18 H19B 2.6774 no . .
C18 H19C 2.6961 no . .
C18 H20A 2.6058 no . .
C18 H20B 3.3210 no . .
C18 H20C 2.6692 no . .
C19 H18A 2.6616 no . .
C19 H18B 3.3563 no . .
C19 H18C 2.7129 no . .
C19 H20A 2.6928 no . .
C19 H20B 2.6647 no . .
C19 H20C 3.3469 no . .
C19 H23A 3.1565 no . .
C19 H23C 2.9599 no . .
C20 H3B 3.1176 no . .
C20 H18A 2.6577 no . .
C20 H18B 2.6311 no . .
C20 H18C 3.3161 no . .
C20 H19A 2.6991 no . .
C20 H19B 2.6721 no . .
C20 H19C 3.3413 no . .
C20 H23C 2.8934 no . .
C20 H24C 2.6325 no . .
C21 H3A 2.8294 no . .
C21 H3B 3.2867 no . .
C21 H19A 3.3999 no . .
C21 H20B 3.0479 no . .
C21 H20C 3.4729 no . .
C22 H3A 3.0503 no . .
C22 H23A 2.7228 no . .
C22 H23B 2.6202 no . .
C22 H23C 3.3390 no . .
C22 H24A 2.6419 no . .
C22 H24B 2.7182 no . .
C22 H24C 3.3476 no . .
C23 H19A 2.6902 no . .
C23 H20B 2.9106 no . .
C23 H22A 2.6961 no . .
C23 H22B 2.6368 no . .
C23 H22C 3.3442 no . .
C23 H24A 2.7590 no . .
C23 H24B 3.3937 no . .
C23 H24C 2.7186 no . .
C24 H3A 2.8638 no . .
C24 H3B 3.0852 no . .
C24 H20B 2.9620 no . .
C24 H20C 3.0814 no . .
C24 H22A 2.6378 no . .
C24 H22B 3.3534 no . .
C24 H22C 2.7080 no . .
C24 H23A 3.3952 no . .
C24 H23B 2.7695 no . .
C24 H23C 2.7034 no . .
H2A H5 2.9995 no . .
H2A H11B 2.2701 no . .
H2A H11C 3.4317 no . .
H2A H12B 3.5901 no . .
H2A H12C 2.3679 no . .
H2B H5 2.5229 no . .
H2B H11B 2.6272 no . .
H2B H11C 3.1969 no . .
H2B H14C 2.4964 no . .
H2B H15A 3.2446 no . .
H2B H15C 2.2364 no . .
H3A H7 2.9576 no . .
H3A H22C 2.4282 no . .
H3A H24B 2.1852 no . .
H3A H24C 3.3511 no . .
H3B H7 2.4768 no . .
H3B H18B 2.3333 no . .
H3B H18C 3.3528 no . .
H3B H20C 2.4875 no . .
H3B H24B 2.5572 no . .
H3B H24C 3.0825 no . .
H5 H6 2.3307 no . .
H5 H15C 3.3698 no . .
H6 H7 2.3378 no . .
H7 H18B 3.4175 no . .
H10A H11C 3.5664 no . .
H10A H12A 3.1115 no . .
H10A H12B 2.4818 no . .
H10A H12C 3.5725 no . .
H10A H14B 3.5675 no . .
H10A H16A 2.6489 no . .
H10A H16C 3.2629 no . .
H10B H11A 2.5979 no . .
H10B H11C 2.9876 no . .
H10B H12A 2.5267 no . .
H10B H12B 2.8083 no . .
H10B H12C 3.5700 no . .
H10C H11A 2.9999 no . .
H10C H11B 3.5634 no . .
H10C H11C 2.4641 no . .
H10C H12A 3.5957 no . .
H10C H12B 3.5419 no . .
H10C H14B 2.1986 no . .
H10C H14C 3.5245 no . .
H10C H16A 2.2263 no . .
H10C H16C 3.4337 no . .
H11A H12A 2.3593 no . .
H11A H12B 3.4998 no . .
H11A H12C 2.9808 no . .
H11A H14B 3.5461 no . .
H11B H12A 2.9038 no . .
H11B H12C 2.5858 no . .
H11B H14B 3.4316 no . .
H11B H14C 3.1876 no . .
H11C H12A 3.4867 no . .
H11C H14A 3.4558 no . .
H11C H14B 2.0743 no . .
H11C H14C 2.3975 no . .
H12B H19C 3.5068 no . .
H14A H15A 3.5736 no . .
H14A H15B 2.5017 no . .
H14A H15C 2.9010 no . .
H14A H16A 2.8955 no . .
H14A H16B 2.5525 no . .
H14A H16C 3.5987 no . .
H14B H15B 3.5875 no . .
H14B H15C 3.5457 no . .
H14B H16A 2.4925 no . .
H14B H16B 3.0707 no . .
H14B H16C 3.5799 no . .
H14C H15A 3.5488 no . .
H14C H15B 2.9877 no . .
H14C H15C 2.4439 no . .
H14C H16A 3.5661 no . .
H15A H16B 2.9067 no . .
H15A H16C 2.5836 no . .
H15B H16A 3.5084 no . .
H15B H16B 2.3738 no . .
H15B H16C 2.9887 no . .
H15C H16B 3.4995 no . .
H16C H22B 3.5390 no . .
H18A H19A 3.5595 no . .
H18A H19B 2.4607 no . .
H18A H19C 2.9422 no . .
H18A H20A 2.4241 no . .
H18A H20B 3.5393 no . .
H18A H20C 2.9849 no . .
H18B H19B 3.5627 no . .
H18B H20A 2.8529 no . .
H18B H20B 3.5486 no . .
H18B H20C 2.4635 no . .
H18C H19B 2.9904 no . .
H18C H19C 2.5357 no . .
H18C H20A 3.5167 no . .
H18C H20C 3.5525 no . .
H19A H20A 3.0064 no . .
H19A H20B 2.4973 no . .
H19A H20C 3.5844 no . .
H19A H23A 2.4299 no . .
H19A H23B 3.5483 no . .
H19A H23C 2.2084 no . .
H19B H20A 2.4984 no . .
H19B H20B 2.9249 no . .
H19B H20C 3.5775 no . .
H19B H23C 3.5975 no . .
H19C H20A 3.5746 no . .
H19C H20B 3.5667 no . .
H19C H23A 3.3273 no . .
H19C H23C 3.5689 no . .
H20A H23C 3.5797 no . .
H20A H24C 3.4999 no . .
H20B H23A 3.4607 no . .
H20B H23B 3.5813 no . .
H20B H23C 2.1194 no . .
H20B H24B 3.5506 no . .
H20B H24C 2.1875 no . .
H20C H23C 3.4352 no . .
H20C H24B 3.2208 no . .
H20C H24C 2.3499 no . .
H22A H23A 3.0641 no . .
H22A H23B 2.4576 no . .
H22A H23C 3.5572 no . .
H22A H24A 2.4055 no . .
H22A H24B 2.9588 no . .
H22A H24C 3.5229 no . .
H22B H23A 2.5041 no . .
H22B H23B 2.8257 no . .
H22B H23C 3.5607 no . .
H22B H24A 3.5332 no . .
H22C H23A 3.5937 no . .
H22C H23B 3.5430 no . .
H22C H24A 2.9489 no . .
H22C H24B 2.5625 no . .
H23A H24C 3.5989 no . .
H23B H24A 2.6188 no . .
H23B H24C 3.0387 no . .
H23C H24A 3.0008 no . .
H23C H24B 3.5924 no . .
H23C H24C 2.5045 no . .
F1 H2A 2.8300 no . .
F1 H2B 2.8035 no . .
F1 H3B 2.7564 no . 2_546
F1 H5 3.5366 no . .
F1 H7 2.8528 no . 2_546
F1 H11B 2.7112 no . .
F1 H14A 3.0384 no . 2_646
F1 H15B 3.4318 no . 2_646
F1 H18B 2.4861 no . 2_546
F1 H20C 3.1411 no . 2_546
F2 H2A 3.5464 no . .
F2 H2B 2.4149 no . .
F2 H5 2.9319 no . .
F2 H10B 3.3851 no . 2_656
F2 H10C 2.8789 no . 2_656
F2 H11A 3.2781 no . 2_656
F2 H11C 2.7407 no . 2_656
F2 H14B 2.8161 no . 2_656
F2 H14C 3.1834 no . .
F2 H15B 3.2686 no . 2_646
F2 H15C 3.4683 no . .
F3 H3B 3.4928 no . 2_546
F3 H10B 3.0498 no . 2_656
F3 H10C 3.0853 no . 2_656
F3 H15B 2.8106 no . 2_646
F3 H16B 3.0163 no . 2_646
F3 H20C 2.7450 no . 2_546
F3 H23B 2.6186 no . 4_555
F3 H23C 3.5135 no . 4_555
F3 H24A 2.9011 no . 4_555
F4 H2B 3.4320 no . .
F4 H3A 3.4393 no . 2_546
F4 H3B 2.4562 no . 2_546
F4 H5 2.5477 no . .
F4 H7 2.6270 no . 2_546
F4 H18A 3.1034 no . 2_556
F4 H19B 2.8973 no . 2_556
F4 H19C 3.3691 no . 2_556
F4 H20C 3.5633 no . 2_546
O1 H16C 3.2882 no . 3_656
O1 H22B 3.0569 no . 3_656
O1 H22C 3.5669 no . 1_545
N1 H6 3.1389 no . 2_546
N1 H12A 3.1679 no . 1_565
C2 H6 3.3155 no . 2_546
C2 H7 3.2338 no . 2_546
C3 H12B 3.5640 no . 1_565
C4 H6 2.9758 no . 2_546
C4 H7 3.1809 no . 2_546
C4 H12A 3.3817 no . 1_565
C5 H6 3.3808 no . 2_546
C5 H7 2.8944 no . 2_546
C5 H12A 3.3920 no . 1_565
C5 H18C 3.3382 no . 2_556
C6 H2A 3.0998 no . 2_556
C6 H12A 3.2699 no . 1_565
C6 H12C 3.3948 no . 1_565
C6 H12C 3.5047 no . 2_556
C6 H18C 3.0315 no . 2_556
C7 H2A 3.0411 no . 2_556
C7 H5 3.5936 no . 2_556
C7 H12A 3.0683 no . 1_565
C7 H12C 3.1516 no . 1_565
C8 H6 3.5946 no . 2_546
C8 H12A 2.9933 no . 1_565
C8 H12B 3.5671 no . 1_565
C10 H15A 3.4241 no . 1_545
C10 H15B 3.2831 no . 1_545
C10 H22A 3.5215 no . 3_656
C10 H23A 3.5783 no . 3_656
C10 H23B 2.8345 no . 3_656
C11 H14A 3.2094 no . 2_646
C11 H14C 2.9888 no . 2_646
C12 H3A 3.3346 no . 1_545
C12 H15A 3.3649 no . 1_545
C14 H11A 3.1661 no . 2_656
C14 H11B 3.4579 no . 2_656
C14 H11C 3.4555 no . 2_656
C14 H18A 3.5493 no . 1_655
C15 H10B 2.8704 no . 1_565
C15 H11A 3.0562 no . 1_565
C15 H12A 3.1635 no . 1_565
C16 H20A 3.1508 no . 1_655
C16 H23A 3.4812 no . 3_656
C18 H5 3.3305 no . 2_546
C18 H6 3.0624 no . 2_546
C18 H14A 3.5601 no . 1_455
C19 H20B 3.3432 no . 3_556
C19 H23C 3.5097 no . 3_556
C19 H24B 3.4573 no . 1_545
C20 H16B 3.2782 no . 1_455
C20 H19A 3.3796 no . 3_556
C20 H24A 3.1297 no . 3_566
C22 H10A 3.5291 no . 3_656
C23 H10A 3.2814 no . 3_656
C23 H10C 3.2983 no . 3_656
C23 H16A 3.1965 no . 3_656
C23 H19B 3.5901 no . 3_556
C24 H20B 3.3296 no . 3_566
C24 H20C 3.4246 no . 3_566
C24 H24C 3.0596 no . 3_566
B1 H2B 3.0874 no . .
B1 H3B 3.1258 no . 2_546
B1 H5 3.2101 no . .
B1 H7 3.4267 no . 2_546
B1 H10C 3.4233 no . 2_656
B1 H15B 3.3248 no . 2_646
B1 H20C 3.3501 no . 2_546
B1 H23B 3.5704 no . 4_555
H2A F1 2.8300 no . .
H2A F2 3.5464 no . .
H2A C6 3.0998 no . 2_546
H2A C7 3.0411 no . 2_546
H2A H6 2.7466 no . 2_546
H2A H7 2.6251 no . 2_546
H2B F1 2.8035 no . .
H2B F2 2.4149 no . .
H2B F4 3.4320 no . .
H2B B1 3.0874 no . .
H2B H7 3.4504 no . 2_546
H3A F4 3.4393 no . 2_556
H3A C12 3.3346 no . 1_565
H3A H12A 3.1590 no . 1_565
H3A H12B 2.7683 no . 1_565
H3A H12C 3.5930 no . 1_565
H3A H19C 3.5015 no . 1_565
H3B F1 2.7564 no . 2_556
H3B F3 3.4928 no . 2_556
H3B F4 2.4562 no . 2_556
H3B B1 3.1258 no . 2_556
H5 F1 3.5366 no . .
H5 F2 2.9319 no . .
H5 F4 2.5477 no . .
H5 C7 3.5936 no . 2_546
H5 C18 3.3305 no . 2_556
H5 B1 3.2101 no . .
H5 H7 2.7023 no . 2_546
H5 H18A 2.8993 no . 2_556
H5 H18C 2.8983 no . 2_556
H6 N1 3.1389 no . 2_556
H6 C2 3.3155 no . 2_556
H6 C4 2.9758 no . 2_556
H6 C5 3.3808 no . 2_556
H6 C8 3.5946 no . 2_556
H6 C18 3.0624 no . 2_556
H6 H2A 2.7466 no . 2_556
H6 H12C 3.5845 no . 1_565
H6 H12C 3.2637 no . 2_556
H6 H18A 3.3334 no . 2_556
H6 H18B 3.2082 no . 2_556
H6 H18C 2.2625 no . 2_556
H7 F1 2.8528 no . 2_556
H7 F4 2.6270 no . 2_556
H7 C2 3.2338 no . 2_556
H7 C4 3.1809 no . 2_556
H7 C5 2.8944 no . 2_556
H7 B1 3.4267 no . 2_556
H7 H2A 2.6251 no . 2_556
H7 H2B 3.4504 no . 2_556
H7 H5 2.7023 no . 2_556
H7 H12A 3.5159 no . 1_565
H7 H12C 3.1911 no . 1_565
H10A C22 3.5291 no . 3_656
H10A C23 3.2814 no . 3_656
H10A H22A 3.1220 no . 3_656
H10A H22B 3.1449 no . 3_656
H10A H23A 3.0389 no . 3_656
H10A H23B 2.6819 no . 3_656
H10B F2 3.3851 no . 2_646
H10B F3 3.0498 no . 2_646
H10B C15 2.8704 no . 1_545
H10B H15A 2.5298 no . 1_545
H10B H15B 2.3857 no . 1_545
H10B H15C 3.3636 no . 1_545
H10B H22A 3.0995 no . 3_656
H10B H23B 2.8595 no . 3_656
H10C F2 2.8789 no . 2_646
H10C F3 3.0853 no . 2_646
H10C C23 3.2983 no . 3_656
H10C B1 3.4233 no . 2_646
H10C H15B 3.5458 no . 1_545
H10C H23A 3.3016 no . 3_656
H10C H23B 2.4891 no . 3_656
H11A F2 3.2781 no . 2_646
H11A C14 3.1661 no . 2_646
H11A C15 3.0562 no . 1_545
H11A H14A 2.9900 no . 2_646
H11A H14B 3.5387 no . 2_646
H11A H14C 2.5515 no . 2_646
H11A H15A 3.1265 no . 1_545
H11A H15B 2.8229 no . 1_545
H11A H15C 2.7143 no . 1_545
H11B F1 2.7112 no . .
H11B C14 3.4579 no . 2_646
H11B H14A 2.8634 no . 2_646
H11B H14C 3.1522 no . 2_646
H11C F2 2.7407 no . 2_646
H11C C14 3.4555 no . 2_646
H11C H14A 3.2440 no . 2_646
H11C H14C 2.7882 no . 2_646
H11C H15C 3.3218 no . 2_646
H12A N1 3.1679 no . 1_545
H12A C4 3.3817 no . 1_545
H12A C5 3.3920 no . 1_545
H12A C6 3.2699 no . 1_545
H12A C7 3.0683 no . 1_545
H12A C8 2.9933 no . 1_545
H12A C15 3.1635 no . 1_545
H12A H3A 3.1590 no . 1_545
H12A H7 3.5159 no . 1_545
H12A H15A 2.5175 no . 1_545
H12A H15B 3.4007 no . 1_545
H12A H15C 3.1174 no . 1_545
H12B C3 3.5640 no . 1_545
H12B C8 3.5671 no . 1_545
H12B H3A 2.7683 no . 1_545
H12B H22C 3.5412 no . 1_545
H12C C6 3.3948 no . 1_545
H12C C6 3.5047 no . 2_546
H12C C7 3.1516 no . 1_545
H12C H3A 3.5930 no . 1_545
H12C H6 3.5845 no . 1_545
H12C H6 3.2637 no . 2_546
H12C H7 3.1911 no . 1_545
H14A F1 3.0384 no . 2_656
H14A C11 3.2094 no . 2_656
H14A C18 3.5601 no . 1_655
H14A H11A 2.9900 no . 2_656
H14A H11B 2.8634 no . 2_656
H14A H11C 3.2440 no . 2_656
H14A H18A 2.9474 no . 1_655
H14A H18B 3.2713 no . 1_655
H14A H20A 3.4848 no . 1_655
H14B F2 2.8161 no . 2_646
H14B H11A 3.5387 no . 2_656
H14B H18A 3.2412 no . 1_655
H14C F2 3.1834 no . .
H14C C11 2.9888 no . 2_656
H14C H11A 2.5515 no . 2_656
H14C H11B 3.1522 no . 2_656
H14C H11C 2.7882 no . 2_656
H15A C10 3.4241 no . 1_565
H15A C12 3.3649 no . 1_565
H15A H10B 2.5298 no . 1_565
H15A H11A 3.1265 no . 1_565
H15A H12A 2.5175 no . 1_565
H15B F1 3.4318 no . 2_656
H15B F2 3.2686 no . 2_656
H15B F3 2.8106 no . 2_656
H15B C10 3.2831 no . 1_565
H15B B1 3.3248 no . 2_656
H15B H10B 2.3857 no . 1_565
H15B H10C 3.5458 no . 1_565
H15B H11A 2.8229 no . 1_565
H15B H12A 3.4007 no . 1_565
H15C F2 3.4683 no . .
H15C H10B 3.3636 no . 1_565
H15C H11A 2.7143 no . 1_565
H15C H11C 3.3218 no . 2_656
H15C H12A 3.1174 no . 1_565
H16A C23 3.1965 no . 3_656
H16A H20A 2.8532 no . 1_655
H16A H23A 2.6896 no . 3_656
H16A H23B 2.9768 no . 3_656
H16A H23C 3.4465 no . 3_656
H16B F3 3.0163 no . 2_656
H16B C20 3.2782 no . 1_655
H16B H20A 2.5673 no . 1_655
H16B H20C 3.1488 no . 1_655
H16B H22A 3.4609 no . 3_666
H16B H24A 3.0311 no . 3_666
H16C O1 3.2882 no . 3_656
H16C H22A 3.3572 no . 3_666
H16C H23A 3.5099 no . 3_656
H18A F4 3.1034 no . 2_546
H18A C14 3.5493 no . 1_455
H18A H5 2.8993 no . 2_546
H18A H6 3.3334 no . 2_546
H18A H14A 2.9474 no . 1_455
H18A H14B 3.2412 no . 1_455
H18B F1 2.4861 no . 2_556
H18B H6 3.2082 no . 2_546
H18B H14A 3.2713 no . 1_455
H18C C5 3.3382 no . 2_546
H18C C6 3.0315 no . 2_546
H18C H5 2.8983 no . 2_546
H18C H6 2.2625 no . 2_546
H19A C20 3.3796 no . 3_556
H19A H19A 3.4663 no . 3_556
H19A H20A 3.0922 no . 3_556
H19A H20B 2.7797 no . 3_556
H19A H23C 3.4478 no . 3_556
H19A H24B 3.4221 no . 1_545
H19B F4 2.8973 no . 2_546
H19B C23 3.5901 no . 3_556
H19B H20B 3.0177 no . 3_556
H19B H23C 2.7424 no . 3_556
H19B H24B 3.2930 no . 1_545
H19C F4 3.3691 no . 2_546
H19C H3A 3.5015 no . 1_545
H19C H24B 3.0891 no . 1_545
H20A C16 3.1508 no . 1_455
H20A H14A 3.4848 no . 1_455
H20A H16A 2.8532 no . 1_455
H20A H16B 2.5673 no . 1_455
H20A H19A 3.0922 no . 3_556
H20A H23C 3.2459 no . 3_556
H20A H24A 3.1953 no . 3_566
H20B C19 3.3432 no . 3_556
H20B C24 3.3296 no . 3_566
H20B H19A 2.7797 no . 3_556
H20B H19B 3.0177 no . 3_556
H20B H24A 2.9284 no . 3_566
H20B H24B 3.3455 no . 3_566
H20B H24C 3.1699 no . 3_566
H20C F1 3.1411 no . 2_556
H20C F3 2.7450 no . 2_556
H20C F4 3.5633 no . 2_556
H20C C24 3.4246 no . 3_566
H20C B1 3.3501 no . 2_556
H20C H16B 3.1488 no . 1_455
H20C H24A 2.7508 no . 3_566
H20C H24C 3.2672 no . 3_566
H22A C10 3.5215 no . 3_656
H22A H10A 3.1220 no . 3_656
H22A H10B 3.0995 no . 3_656
H22A H16B 3.4609 no . 3_666
H22A H16C 3.3572 no . 3_666
H22A H22B 3.5127 no . 3_666
H22A H22C 3.4146 no . 3_666
H22B O1 3.0569 no . 3_656
H22B H10A 3.1449 no . 3_656
H22B H22A 3.5127 no . 3_666
H22B H22C 3.4764 no . 3_666
H22C O1 3.5669 no . 1_565
H22C H12B 3.5412 no . 1_565
H22C H22A 3.4146 no . 3_666
H22C H22B 3.4764 no . 3_666
H23A C10 3.5783 no . 3_656
H23A C16 3.4812 no . 3_656
H23A H10A 3.0389 no . 3_656
H23A H10C 3.3016 no . 3_656
H23A H16A 2.6896 no . 3_656
H23A H16C 3.5099 no . 3_656
H23B F3 2.6186 no . 4_454
H23B C10 2.8345 no . 3_656
H23B B1 3.5704 no . 4_454
H23B H10A 2.6819 no . 3_656
H23B H10B 2.8595 no . 3_656
H23B H10C 2.4891 no . 3_656
H23B H16A 2.9768 no . 3_656
H23C F3 3.5135 no . 4_454
H23C C19 3.5097 no . 3_556
H23C H16A 3.4465 no . 3_656
H23C H19A 3.4478 no . 3_556
H23C H19B 2.7424 no . 3_556
H23C H20A 3.2459 no . 3_556
H24A F3 2.9011 no . 4_454
H24A C20 3.1297 no . 3_566
H24A H16B 3.0311 no . 3_666
H24A H20A 3.1953 no . 3_566
H24A H20B 2.9284 no . 3_566
H24A H20C 2.7508 no . 3_566
H24A H24C 3.0801 no . 3_566
H24B C19 3.4573 no . 1_565
H24B H19A 3.4221 no . 1_565
H24B H19B 3.2930 no . 1_565
H24B H19C 3.0891 no . 1_565
H24B H20B 3.3455 no . 3_566
H24B H24C 3.4206 no . 3_566
H24C C24 3.0596 no . 3_566
H24C H20B 3.1699 no . 3_566
H24C H20C 3.2672 no . 3_566
H24C H24A 3.0801 no . 3_566
H24C H24B 3.4206 no . 3_566
H24C H24C 2.3011 no . 3_566

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, pentane'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
