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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

# start Validation Reply Form
_vrf_PLAT602_1                   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: No discrete ordered solvent observed.
;
_vrf_PLAT971_1                   
;
PROBLEM: Check Calcd Residual Density  2.06A From     C74       5.49 eA-3  
RESPONSE: Poor crystal quality - still fine for confrimation of overall geometry.
;
_vrf_PLAT972_1                   
;
PROBLEM: Check Calcd Residual Density  1.95A From     C61      -5.76 eA-3  
RESPONSE: Poor crystal quality - still fine for confrimation of overall geometry.
;

_chemical_formula_sum            'C35 H48 F Ir N2'
_chemical_formula_moiety         'C35 H48 F Ir N2'
_chemical_formula_weight         708.00
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/n'
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_Int_Tables_number      85
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-Y,+X,+Z
3 1/2-X,1/2-Y,+Z
4 +Y,1/2-X,+Z
5 -X,-Y,-Z
6 1/2+Y,-X,-Z
7 1/2+X,1/2+Y,-Z
8 -Y,1/2+X,-Z
#------------------------------------------------------------------------------
_cell_length_a                   38.809(7)
_cell_length_b                   38.809(7)
_cell_length_c                   10.795(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     16259(5)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    28455
_cell_measurement_theta_min      1.96
_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          0.050
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5728.00
_exptl_absorpt_coefficient_mu    3.318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_T_max  0.905

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

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            177524
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_theta_min         1.887
_diffrn_reflns_theta_max         25.396
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_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             14912
_reflns_number_gt                12470
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.1051
_refine_ls_wR_factor_ref         0.2446
_refine_ls_wR_factor_gt          0.2389
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         14905
_refine_ls_number_parameters     719
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0009P)²+814.4088P] 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         5.42
_refine_diff_density_min         -5.55
_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)
;
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)
;

#==============================================================================
# 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 0.85607(2) 0.50076(2) 0.01460(5) 0.02950(17) Uani 1 8 d . . .
Ir41 Ir 1.00272(2) 0.64965(2) 0.31078(6) 0.03537(19) Uani 1 8 d . . .
F1 F 0.8165(2) 0.5307(3) 0.0717(9) 0.041(2) Uani 1 8 d . . .
F41 F 0.9547(3) 0.6411(2) 0.2507(10) 0.050(3) Uani 1 8 d . . .
N2 N 0.8937(3) 0.5505(4) 0.1873(11) 0.031(3) Uani 1 8 d . . .
N5 N 0.9099(3) 0.5606(4) -0.0001(10) 0.030(3) Uani 1 8 d . . .
N42 N 0.9969(4) 0.7293(3) 0.3282(12) 0.039(4) Uani 1 8 d . . .
N45 N 0.9917(4) 0.7109(3) 0.1423(11) 0.039(3) Uani 1 8 d . . .
C1 C 0.8880(4) 0.5387(4) 0.0697(13) 0.029(3) Uani 1 8 d . . .
C3 C 0.9164(5) 0.5779(5) 0.1924(14) 0.040(4) Uani 1 8 d . . .
C4 C 0.9263(5) 0.5849(4) 0.0764(14) 0.036(4) Uani 1 8 d . . .
C6 C 0.8728(4) 0.5402(5) 0.2925(13) 0.032(4) Uani 1 8 d . . .
C7 C 0.8454(5) 0.5619(5) 0.3251(15) 0.042(4) Uani 1 8 d . . .
C8 C 0.8254(4) 0.5520(5) 0.4254(15) 0.041(4) Uani 1 8 d . . .
C9 C 0.8323(5) 0.5222(5) 0.4900(14) 0.044(4) Uani 1 8 d . . .
C10 C 0.8604(4) 0.5012(5) 0.4533(16) 0.041(4) Uani 1 8 d . . .
C11 C 0.8790(5) 0.5089(4) 0.3582(13) 0.037(4) Uani 1 8 d . . .
C12 C 0.8385(5) 0.5959(5) 0.2626(16) 0.043(4) Uani 1 8 d . . .
C13 C 0.8481(7) 0.6263(6) 0.3483(19) 0.068(7) Uani 1 8 d . . .
C14 C 0.8013(5) 0.5988(6) 0.2140(18) 0.059(6) Uani 1 8 d . . .
C15 C 0.9118(4) 0.4879(5) 0.3281(14) 0.036(4) Uani 1 8 d . . .
C16 C 0.9402(5) 0.4949(5) 0.4197(15) 0.042(4) Uani 1 8 d . . .
C17 C 0.9031(5) 0.4491(5) 0.3239(16) 0.043(4) Uani 1 8 d . . .
C18 C 0.9118(4) 0.5621(5) -0.1358(14) 0.035(4) Uani 1 8 d . . .
C19 C 0.9428(4) 0.5518(4) -0.1904(15) 0.035(4) Uani 1 8 d . . .
C20 C 0.9455(4) 0.5573(5) -0.3168(14) 0.037(4) Uani 1 8 d . . .
C21 C 0.9196(5) 0.5723(5) -0.3849(14) 0.041(4) Uani 1 8 d . . .
C22 C 0.8888(5) 0.5807(5) -0.3276(14) 0.046(5) Uani 1 8 d . . .
C23 C 0.8847(5) 0.5761(5) -0.2003(15) 0.040(4) Uani 1 8 d . . .
C24 C 0.9724(4) 0.5354(4) -0.1198(15) 0.035(4) Uani 1 8 d . . .
C25 C 1.0025(4) 0.5608(5) -0.1022(17) 0.044(5) Uani 1 8 d . . .
C26 C 0.9846(5) 0.5013(5) -0.1805(17) 0.043(4) Uani 1 8 d . . .
C27 C 0.8505(5) 0.5871(6) -0.1441(17) 0.053(5) Uani 1 8 d . . .
C28 C 0.8447(6) 0.6263(6) -0.156(3) 0.081(8) Uani 1 8 d . . .
C29 C 0.8206(6) 0.5690(6) -0.2037(19) 0.060(6) Uani 1 8 d . . .
C31 C 0.8198(4) 0.4713(5) -0.0988(16) 0.043(4) Uani 1 8 d . . .
C32 C 0.8206(4) 0.4581(5) 0.0219(17) 0.043(4) Uani 1 8 d . . .
C33 C 0.8388(5) 0.4254(6) 0.0570(18) 0.055(5) Uani 1 8 d . . .
C34 C 0.8763(5) 0.4252(5) 0.0132(16) 0.046(4) Uani 1 8 d . . .
C35 C 0.8923(4) 0.4606(5) 0.0020(15) 0.041(4) Uani 1 8 d . . .
C36 C 0.8914(4) 0.4796(4) -0.1100(14) 0.033(4) Uani 1 8 d . . .
C37 C 0.8741(4) 0.4701(5) -0.2292(14) 0.037(4) Uani 1 8 d . . .
C38 C 0.8376(5) 0.4547(5) -0.2088(16) 0.047(5) Uani 1 8 d . . .
C41 C 0.9969(5) 0.6997(4) 0.2606(14) 0.042(4) Uani 1 8 d . . .
C43 C 0.9910(6) 0.7581(4) 0.2529(15) 0.046(5) Uani 1 8 d . . .
C44 C 0.9876(6) 0.7467(4) 0.1389(15) 0.045(5) Uani 1 8 d . . .
C46 C 0.9986(5) 0.7320(4) 0.4621(15) 0.041(4) Uani 1 8 d . . .
C47 C 0.9685(6) 0.7225(4) 0.5297(16) 0.048(5) Uani 1 8 d . . .
C48 C 0.9691(7) 0.7286(4) 0.6588(15) 0.057(6) Uani 1 8 d . . .
C49 C 0.9991(7) 0.7428(5) 0.7112(17) 0.060(6) Uani 1 8 d . . .
C50 C 1.0260(6) 0.7507(4) 0.6448(16) 0.048(5) Uani 1 8 d . . .
C51 C 1.0274(6) 0.7461(4) 0.5154(16) 0.049(5) Uani 1 8 d . . .
C52 C 0.9367(6) 0.7062(5) 0.4743(16) 0.055(6) Uani 1 8 d . . .
C53 C 0.9052(7) 0.7299(7) 0.492(3) 0.086(8) Uani 1 8 d . . .
C54 C 0.9304(6) 0.6699(5) 0.5274(19) 0.061(6) Uani 1 8 d . . .
C55 C 1.0585(6) 0.7541(5) 0.4411(19) 0.051(5) Uani 1 8 d . . .
C56 C 1.0624(6) 0.7934(5) 0.415(2) 0.059(6) Uani 1 8 d . . .
C57 C 1.0909(7) 0.7405(7) 0.505(2) 0.083(8) Uani 1 8 d . . .
C58 C 0.9843(7) 0.6894(4) 0.0363(15) 0.055(6) Uani 1 8 d . . .
C59 C 1.0125(7) 0.6746(5) -0.0264(16) 0.059(6) Uani 1 8 d . . .
C60 C 1.0036(8) 0.6536(5) -0.1290(19) 0.074(8) Uani 1 8 d . . .
C61 C 0.9698(9) 0.6474(5) -0.1647(18) 0.077(9) Uani 1 8 d . . .
C62 C 0.9441(8) 0.6630(5) -0.1011(18) 0.070(7) Uani 1 8 d . . .
C63 C 0.9501(7) 0.6848(5) 0.0030(17) 0.061(6) Uani 1 8 d . . .
C64 C 1.0492(7) 0.6826(5) 0.0035(18) 0.067(7) Uani 1 8 d . . .
C65 C 1.0620(7) 0.7131(6) -0.067(3) 0.089(9) Uani 1 8 d . . .
C66 C 1.0721(9) 0.6520(6) -0.011(2) 0.096(10) Uani 1 8 d . . .
C67 C 0.9199(6) 0.7036(6) 0.0694(18) 0.062(6) Uani 1 8 d . . .
C68 C 0.9032(8) 0.7305(6) -0.018(2) 0.083(8) Uani 1 8 d . . .
C69 C 0.8934(7) 0.6786(6) 0.119(2) 0.069(7) Uani 1 8 d . . .
C71 C 1.0119(6) 0.5948(4) 0.298(2) 0.051(5) Uani 1 8 d . . .
C72 C 0.9999(6) 0.6016(5) 0.417(2) 0.057(6) Uani 1 8 d . . .
C73 C 1.0235(7) 0.6026(6) 0.5283(19) 0.064(6) Uani 1 8 d . . .
C74 C 1.0384(6) 0.6389(6) 0.5550(18) 0.059(6) Uani 1 8 d . . .
C75 C 1.0419(6) 0.6597(5) 0.4383(15) 0.049(5) Uani 1 8 d . . .
C76 C 1.0564(5) 0.6497(5) 0.3264(15) 0.046(5) Uani 1 8 d . . .
C77 C 1.0732(6) 0.6134(5) 0.3082(19) 0.054(5) Uani 1 8 d . . .
C78 C 1.0481(5) 0.5873(5) 0.265(2) 0.056(5) Uani 1 8 d . . .
H3 H 0.9237 0.58965 0.26512 0.0477 Uiso 1 8 calc R . .
H4 H 0.94133 0.60283 0.05063 0.0429 Uiso 1 8 calc R . .
H8 H 0.80653 0.56611 0.45003 0.0490 Uiso 1 8 calc R . .
H9 H 0.8183 0.51581 0.55848 0.0527 Uiso 1 8 calc R . .
H10 H 0.86563 0.48111 0.49979 0.0488 Uiso 1 8 calc R . .
H12 H 0.85403 0.59716 0.18892 0.0510 Uiso 1 8 calc R . .
H13A H 0.87318 0.62694 0.35925 0.0820 Uiso 1 8 calc R . .
H13B H 0.83699 0.62321 0.42906 0.0820 Uiso 1 8 calc R . .
H13C H 0.84032 0.64792 0.311 0.0820 Uiso 1 8 calc R . .
H14A H 0.78528 0.60003 0.2841 0.0702 Uiso 1 8 calc R . .
H14B H 0.79581 0.57846 0.16354 0.0702 Uiso 1 8 calc R . .
H14C H 0.79901 0.61958 0.16326 0.0702 Uiso 1 8 calc R . .
H15 H 0.92006 0.49495 0.24412 0.0436 Uiso 1 8 calc R . .
H16A H 0.93252 0.48834 0.5029 0.0500 Uiso 1 8 calc R . .
H16B H 0.94591 0.51948 0.41845 0.0500 Uiso 1 8 calc R . .
H16C H 0.9606 0.4814 0.39724 0.0500 Uiso 1 8 calc R . .
H17A H 0.89808 0.4409 0.40782 0.0521 Uiso 1 8 calc R . .
H17B H 0.92283 0.43636 0.29037 0.0521 Uiso 1 8 calc R . .
H17C H 0.88297 0.44542 0.27084 0.0521 Uiso 1 8 calc R . .
H20 H 0.966 0.55035 -0.35802 0.0439 Uiso 1 8 calc R . .
H21 H 0.92289 0.57687 -0.47057 0.0489 Uiso 1 8 calc R . .
H22 H 0.87028 0.58966 -0.37538 0.0558 Uiso 1 8 calc R . .
H24 H 0.96353 0.52952 -0.03537 0.0418 Uiso 1 8 calc R . .
H25A H 0.99485 0.58027 -0.05123 0.0526 Uiso 1 8 calc R . .
H25B H 1.01007 0.56928 -0.18324 0.0526 Uiso 1 8 calc R . .
H25C H 1.02163 0.54903 -0.06097 0.0526 Uiso 1 8 calc R . .
H26A H 0.99496 0.50631 -0.26138 0.0517 Uiso 1 8 calc R . .
H26B H 0.96489 0.48586 -0.19147 0.0517 Uiso 1 8 calc R . .
H26C H 1.00177 0.49024 -0.12705 0.0517 Uiso 1 8 calc R . .
H27 H 0.85079 0.58109 -0.05404 0.0642 Uiso 1 8 calc R . .
H28A H 0.83952 0.63208 -0.24235 0.0969 Uiso 1 8 calc R . .
H28B H 0.86556 0.63858 -0.12982 0.0969 Uiso 1 8 calc R . .
H28C H 0.82535 0.63323 -0.10317 0.0969 Uiso 1 8 calc R . .
H29A H 0.81802 0.57702 -0.28918 0.0719 Uiso 1 8 calc R . .
H29B H 0.79954 0.57392 -0.15712 0.0719 Uiso 1 8 calc R . .
H29C H 0.82487 0.54406 -0.20357 0.0719 Uiso 1 8 calc R . .
H33A H 0.82652 0.40553 0.02 0.0657 Uiso 1 8 calc R . .
H33B H 0.8382 0.42267 0.14819 0.0657 Uiso 1 8 calc R . .
H34A H 0.89012 0.41134 0.07208 0.0554 Uiso 1 8 calc R . .
H34B H 0.87743 0.41365 -0.06849 0.0554 Uiso 1 8 calc R . .
H37A H 0.88856 0.45299 -0.27337 0.0441 Uiso 1 8 calc R . .
H37B H 0.87232 0.49081 -0.28225 0.0441 Uiso 1 8 calc R . .
H38A H 0.8235 0.45843 -0.28415 0.0569 Uiso 1 8 calc R . .
H38B H 0.83945 0.4296 -0.19477 0.0569 Uiso 1 8 calc R . .
H43 H 0.98976 0.78146 0.27915 0.0556 Uiso 1 8 calc R . .
H44 H 0.98324 0.76021 0.06728 0.0543 Uiso 1 8 calc R . .
H48 H 0.94976 0.72324 0.70898 0.0685 Uiso 1 8 calc R . .
H49 H 0.99981 0.74668 0.79806 0.0721 Uiso 1 8 calc R . .
H50 H 1.04555 0.7601 0.68557 0.0577 Uiso 1 8 calc R . .
H52 H 0.94068 0.70374 0.38324 0.0660 Uiso 1 8 calc R . .
H53A H 0.90858 0.7512 0.44525 0.1031 Uiso 1 8 calc R . .
H53B H 0.90257 0.73531 0.58032 0.1031 Uiso 1 8 calc R . .
H53C H 0.88447 0.7181 0.46237 0.1031 Uiso 1 8 calc R . .
H54A H 0.92111 0.67187 0.6115 0.0737 Uiso 1 8 calc R . .
H54B H 0.95223 0.65723 0.52968 0.0737 Uiso 1 8 calc R . .
H54C H 0.91393 0.65764 0.47477 0.0737 Uiso 1 8 calc R . .
H55 H 1.05631 0.74209 0.35962 0.0617 Uiso 1 8 calc R . .
H56A H 1.07311 0.80466 0.48663 0.0708 Uiso 1 8 calc R . .
H56B H 1.03961 0.80353 0.4003 0.0708 Uiso 1 8 calc R . .
H56C H 1.07689 0.79685 0.3417 0.0708 Uiso 1 8 calc R . .
H57A H 1.08997 0.71525 0.50874 0.0998 Uiso 1 8 calc R . .
H57B H 1.09207 0.74972 0.58979 0.0998 Uiso 1 8 calc R . .
H57C H 1.11133 0.74768 0.45891 0.0998 Uiso 1 8 calc R . .
H60 H 1.02167 0.64336 -0.17559 0.0884 Uiso 1 8 calc R . .
H61 H 0.96484 0.63259 -0.23239 0.0926 Uiso 1 8 calc R . .
H62 H 0.92104 0.65917 -0.12702 0.0842 Uiso 1 8 calc R . .
H64 H 1.04987 0.68908 0.0932 0.0809 Uiso 1 8 calc R . .
H65A H 1.0507 0.73401 -0.03656 0.1066 Uiso 1 8 calc R . .
H65B H 1.05687 0.71011 -0.15531 0.1066 Uiso 1 8 calc R . .
H65C H 1.08702 0.71522 -0.05586 0.1066 Uiso 1 8 calc R . .
H66A H 1.06635 0.64003 -0.08854 0.1157 Uiso 1 8 calc R . .
H66B H 1.06884 0.63634 0.05884 0.1157 Uiso 1 8 calc R . .
H66C H 1.09619 0.65957 -0.01418 0.1157 Uiso 1 8 calc R . .
H67 H 0.92984 0.71632 0.1416 0.0738 Uiso 1 8 calc R . .
H68A H 0.88524 0.74306 0.02702 0.0991 Uiso 1 8 calc R . .
H68B H 0.89306 0.71872 -0.08932 0.0991 Uiso 1 8 calc R . .
H68C H 0.92088 0.74672 -0.04641 0.0991 Uiso 1 8 calc R . .
H69A H 0.90501 0.66045 0.1665 0.0830 Uiso 1 8 calc R . .
H69B H 0.88069 0.66832 0.05015 0.0830 Uiso 1 8 calc R . .
H69C H 0.87733 0.69096 0.17346 0.0830 Uiso 1 8 calc R . .
H73A H 1.04283 0.58636 0.51463 0.0769 Uiso 1 8 calc R . .
H73B H 1.0106 0.59459 0.60204 0.0769 Uiso 1 8 calc R . .
H74A H 1.02298 0.65114 0.61338 0.0711 Uiso 1 8 calc R . .
H74B H 1.06123 0.63654 0.59483 0.0711 Uiso 1 8 calc R . .
H77A H 1.09208 0.61525 0.247 0.0648 Uiso 1 8 calc R . .
H77B H 1.08331 0.60574 0.38776 0.0648 Uiso 1 8 calc R . .
H78A H 1.04984 0.5854 0.17402 0.0675 Uiso 1 8 calc R . .
H78B H 1.05453 0.56472 0.30085 0.0675 Uiso 1 8 calc R . .
H31 H 0.80738 0.49204 -0.11266 0.0515 Uiso 1 8 calc R . .
H32 H 0.80891 0.47052 0.08508 0.0518 Uiso 1 8 calc R . .
H35 H 0.90339 0.47034 0.07224 0.0487 Uiso 1 8 calc R . .
H36 H 0.9031 0.50113 -0.10925 0.0395 Uiso 1 8 calc R . .
H71 H 0.99552 0.59488 0.23285 0.0609 Uiso 1 8 calc R . .
H72 H 0.97603 0.6057 0.42892 0.0683 Uiso 1 8 calc R . .
H75 H 1.03318 0.68252 0.44151 0.0594 Uiso 1 8 calc R . .
H76 H 1.0561 0.66534 0.25875 0.0547 Uiso 1 8 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_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 F1 2.023(9) yes . .
Ir1 C1 2.014(16) yes . .
Ir1 C31 2.187(18) yes . .
Ir1 C32 2.155(18) yes . .
Ir1 C35 2.105(18) yes . .
Ir1 C36 2.087(16) yes . .
Ir41 F41 2.002(11) yes . .
Ir41 C41 2.029(17) yes . .
Ir41 C71 2.165(17) yes . .
Ir41 C72 2.195(19) yes . .
Ir41 C75 2.09(2) yes . .
Ir41 C76 2.09(2) yes . .
N2 C1 1.368(19) yes . .
N2 C3 1.38(2) yes . .
N2 C6 1.451(19) yes . .
N5 C1 1.42(2) yes . .
N5 C4 1.41(2) yes . .
N5 C18 1.469(19) yes . .
N42 C41 1.36(2) yes . .
N42 C43 1.40(2) yes . .
N42 C46 1.45(2) yes . .
N45 C41 1.36(2) yes . .
N45 C44 1.40(2) yes . .
N45 C58 1.45(2) yes . .
C3 C4 1.34(2) yes . .
C6 C7 1.40(2) yes . .
C6 C11 1.43(2) yes . .
C7 C8 1.39(2) yes . .
C7 C12 1.51(3) yes . .
C8 C9 1.38(3) yes . .
C9 C10 1.42(3) yes . .
C10 C11 1.29(2) yes . .
C11 C15 1.54(2) yes . .
C12 C13 1.55(3) yes . .
C12 C14 1.54(3) yes . .
C15 C16 1.51(2) yes . .
C15 C17 1.54(3) yes . .
C18 C19 1.40(2) yes . .
C18 C23 1.37(2) yes . .
C19 C20 1.38(2) yes . .
C19 C24 1.52(2) yes . .
C20 C21 1.37(2) yes . .
C21 C22 1.39(3) yes . .
C22 C23 1.39(2) yes . .
C23 C27 1.52(3) yes . .
C24 C25 1.54(2) yes . .
C24 C26 1.55(2) yes . .
C27 C28 1.54(3) yes . .
C27 C29 1.50(3) yes . .
C31 C32 1.40(3) yes . .
C31 C38 1.52(3) yes . .
C32 C33 1.50(3) yes . .
C33 C34 1.53(3) yes . .
C34 C35 1.51(3) yes . .
C35 C36 1.42(2) yes . .
C36 C37 1.50(2) yes . .
C37 C38 1.56(3) yes . .
C43 C44 1.32(2) yes . .
C46 C47 1.43(3) yes . .
C46 C51 1.37(3) yes . .
C47 C48 1.41(2) yes . .
C47 C52 1.51(3) yes . .
C48 C49 1.41(3) yes . .
C49 C50 1.30(3) yes . .
C50 C51 1.41(2) yes . .
C51 C55 1.48(3) yes . .
C52 C53 1.54(3) yes . .
C52 C54 1.54(3) yes . .
C55 C56 1.56(3) yes . .
C55 C57 1.53(3) yes . .
C58 C59 1.41(3) yes . .
C58 C63 1.39(4) yes . .
C59 C60 1.42(3) yes . .
C59 C64 1.49(4) yes . .
C60 C61 1.39(5) yes . .
C61 C62 1.35(4) yes . .
C62 C63 1.43(3) yes . .
C63 C67 1.55(3) yes . .
C64 C65 1.49(3) yes . .
C64 C66 1.49(4) yes . .
C67 C68 1.55(3) yes . .
C67 C69 1.51(3) yes . .
C71 C72 1.39(3) yes . .
C71 C78 1.48(3) yes . .
C72 C73 1.51(3) yes . .
C73 C74 1.55(3) yes . .
C74 C75 1.50(3) yes . .
C75 C76 1.39(2) yes . .
C76 C77 1.56(3) yes . .
C77 C78 1.48(3) yes . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C12 H12 1.000 no . .
C13 H13A 0.980 no . .
C13 H13B 0.980 no . .
C13 H13C 0.980 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C15 H15 1.000 no . .
C16 H16A 0.980 no . .
C16 H16B 0.980 no . .
C16 H16C 0.980 no . .
C17 H17A 0.980 no . .
C17 H17B 0.980 no . .
C17 H17C 0.980 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C24 H24 1.000 no . .
C25 H25A 0.980 no . .
C25 H25B 0.980 no . .
C25 H25C 0.980 no . .
C26 H26A 0.980 no . .
C26 H26B 0.980 no . .
C26 H26C 0.980 no . .
C27 H27 1.000 no . .
C28 H28A 0.980 no . .
C28 H28B 0.980 no . .
C28 H28C 0.980 no . .
C29 H29A 0.980 no . .
C29 H29B 0.980 no . .
C29 H29C 0.980 no . .
C31 H31 0.950 no . .
C32 H32 0.950 no . .
C33 H33A 0.990 no . .
C33 H33B 0.990 no . .
C34 H34A 0.990 no . .
C34 H34B 0.990 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C37 H37A 0.990 no . .
C37 H37B 0.990 no . .
C38 H38A 0.990 no . .
C38 H38B 0.990 no . .
C43 H43 0.950 no . .
C44 H44 0.950 no . .
C48 H48 0.950 no . .
C49 H49 0.950 no . .
C50 H50 0.950 no . .
C52 H52 1.000 no . .
C53 H53A 0.980 no . .
C53 H53B 0.980 no . .
C53 H53C 0.980 no . .
C54 H54A 0.980 no . .
C54 H54B 0.980 no . .
C54 H54C 0.980 no . .
C55 H55 1.000 no . .
C56 H56A 0.980 no . .
C56 H56B 0.980 no . .
C56 H56C 0.980 no . .
C57 H57A 0.980 no . .
C57 H57B 0.980 no . .
C57 H57C 0.980 no . .
C60 H60 0.950 no . .
C61 H61 0.950 no . .
C62 H62 0.950 no . .
C64 H64 1.000 no . .
C65 H65A 0.980 no . .
C65 H65B 0.980 no . .
C65 H65C 0.980 no . .
C66 H66A 0.980 no . .
C66 H66B 0.980 no . .
C66 H66C 0.980 no . .
C67 H67 1.000 no . .
C68 H68A 0.980 no . .
C68 H68B 0.980 no . .
C68 H68C 0.980 no . .
C69 H69A 0.980 no . .
C69 H69B 0.980 no . .
C69 H69C 0.980 no . .
C71 H71 0.950 no . .
C72 H72 0.950 no . .
C73 H73A 0.990 no . .
C73 H73B 0.990 no . .
C74 H74A 0.990 no . .
C74 H74B 0.990 no . .
C75 H75 0.950 no . .
C76 H76 0.950 no . .
C77 H77A 0.990 no . .
C77 H77B 0.990 no . .
C78 H78A 0.990 no . .
C78 H78B 0.990 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
F1 Ir1 C1 87.5(5) yes . . .
F1 Ir1 C31 89.0(5) yes . . .
F1 Ir1 C32 86.8(5) yes . . .
F1 Ir1 C35 162.4(5) yes . . .
F1 Ir1 C36 157.0(5) yes . . .
C1 Ir1 C31 160.5(6) yes . . .
C1 Ir1 C32 160.7(6) yes . . .
C1 Ir1 C35 98.6(7) yes . . .
C1 Ir1 C36 94.2(6) yes . . .
C31 Ir1 C32 37.6(7) yes . . .
C31 Ir1 C35 90.4(7) yes . . .
C31 Ir1 C36 81.7(6) yes . . .
C32 Ir1 C35 82.0(7) yes . . .
C32 Ir1 C36 98.1(7) yes . . .
C35 Ir1 C36 39.5(6) yes . . .
F41 Ir41 C41 88.2(6) yes . . .
F41 Ir41 C71 88.3(6) yes . . .
F41 Ir41 C72 89.0(6) yes . . .
F41 Ir41 C75 157.4(6) yes . . .
F41 Ir41 C76 162.6(5) yes . . .
C41 Ir41 C71 160.7(7) yes . . .
C41 Ir41 C72 161.5(7) yes . . .
C41 Ir41 C75 94.5(7) yes . . .
C41 Ir41 C76 97.6(8) yes . . .
C71 Ir41 C72 37.2(8) yes . . .
C71 Ir41 C75 96.0(8) yes . . .
C71 Ir41 C76 80.8(7) yes . . .
C72 Ir41 C75 81.3(8) yes . . .
C72 Ir41 C76 90.4(7) yes . . .
C75 Ir41 C76 38.8(7) yes . . .
C1 N2 C3 113.5(13) yes . . .
C1 N2 C6 122.9(13) yes . . .
C3 N2 C6 122.5(13) yes . . .
C1 N5 C4 111.2(12) yes . . .
C1 N5 C18 125.7(13) yes . . .
C4 N5 C18 122.4(13) yes . . .
C41 N42 C43 111.3(13) yes . . .
C41 N42 C46 126.6(13) yes . . .
C43 N42 C46 121.7(13) yes . . .
C41 N45 C44 111.0(13) yes . . .
C41 N45 C58 125.9(13) yes . . .
C44 N45 C58 122.0(13) yes . . .
Ir1 C1 N2 128.3(11) yes . . .
Ir1 C1 N5 130.5(10) yes . . .
N2 C1 N5 101.2(12) yes . . .
N2 C3 C4 107.5(14) yes . . .
N5 C4 C3 106.5(15) yes . . .
N2 C6 C7 116.9(14) yes . . .
N2 C6 C11 122.1(14) yes . . .
C7 C6 C11 121.0(14) yes . . .
C6 C7 C8 117.1(16) yes . . .
C6 C7 C12 123.3(15) yes . . .
C8 C7 C12 119.5(16) yes . . .
C7 C8 C9 121.2(17) yes . . .
C8 C9 C10 119.4(15) yes . . .
C9 C10 C11 121.4(17) yes . . .
C6 C11 C10 119.8(16) yes . . .
C6 C11 C15 118.9(14) yes . . .
C10 C11 C15 120.5(15) yes . . .
C7 C12 C13 110.9(15) yes . . .
C7 C12 C14 112.5(16) yes . . .
C13 C12 C14 112.1(17) yes . . .
C11 C15 C16 111.7(14) yes . . .
C11 C15 C17 109.9(13) yes . . .
C16 C15 C17 110.8(14) yes . . .
N5 C18 C19 116.9(14) yes . . .
N5 C18 C23 118.9(14) yes . . .
C19 C18 C23 124.0(14) yes . . .
C18 C19 C20 115.9(15) yes . . .
C18 C19 C24 124.0(14) yes . . .
C20 C19 C24 120.2(15) yes . . .
C19 C20 C21 122.5(16) yes . . .
C20 C21 C22 119.5(15) yes . . .
C21 C22 C23 120.5(17) yes . . .
C18 C23 C22 117.6(16) yes . . .
C18 C23 C27 125.2(15) yes . . .
C22 C23 C27 117.2(16) yes . . .
C19 C24 C25 111.6(14) yes . . .
C19 C24 C26 112.1(13) yes . . .
C25 C24 C26 111.4(14) yes . . .
C23 C27 C28 111.9(17) yes . . .
C23 C27 C29 111.7(16) yes . . .
C28 C27 C29 108.3(17) yes . . .
Ir1 C31 C32 70.0(10) yes . . .
Ir1 C31 C38 111.6(12) yes . . .
C32 C31 C38 124.3(17) yes . . .
Ir1 C32 C31 72.4(11) yes . . .
Ir1 C32 C33 111.0(12) yes . . .
C31 C32 C33 123.7(16) yes . . .
C32 C33 C34 112.0(16) yes . . .
C33 C34 C35 114.3(16) yes . . .
Ir1 C35 C34 113.1(12) yes . . .
Ir1 C35 C36 69.6(10) yes . . .
C34 C35 C36 122.1(15) yes . . .
Ir1 C36 C35 70.9(9) yes . . .
Ir1 C36 C37 111.0(11) yes . . .
C35 C36 C37 128.0(15) yes . . .
C36 C37 C38 112.4(13) yes . . .
C31 C38 C37 111.3(15) yes . . .
Ir41 C41 N42 131.7(11) yes . . .
Ir41 C41 N45 124.9(12) yes . . .
N42 C41 N45 103.4(13) yes . . .
N42 C43 C44 106.8(14) yes . . .
N45 C44 C43 107.5(14) yes . . .
N42 C46 C47 116.9(16) yes . . .
N42 C46 C51 119.0(16) yes . . .
C47 C46 C51 123.8(16) yes . . .
C46 C47 C48 116.6(19) yes . . .
C46 C47 C52 125.2(15) yes . . .
C48 C47 C52 118.3(19) yes . . .
C47 C48 C49 118(2) yes . . .
C48 C49 C50 122.3(17) yes . . .
C49 C50 C51 123(2) yes . . .
C46 C51 C50 115.8(19) yes . . .
C46 C51 C55 121.4(16) yes . . .
C50 C51 C55 122.8(19) yes . . .
C47 C52 C53 110.5(17) yes . . .
C47 C52 C54 111.4(16) yes . . .
C53 C52 C54 111.9(19) yes . . .
C51 C55 C56 112.5(16) yes . . .
C51 C55 C57 110.5(18) yes . . .
C56 C55 C57 110.0(18) yes . . .
N45 C58 C59 118(2) yes . . .
N45 C58 C63 117.9(19) yes . . .
C59 C58 C63 124.5(17) yes . . .
C58 C59 C60 115(2) yes . . .
C58 C59 C64 123.4(17) yes . . .
C60 C59 C64 121(2) yes . . .
C59 C60 C61 123(2) yes . . .
C60 C61 C62 119(2) yes . . .
C61 C62 C63 123(3) yes . . .
C58 C63 C62 116(2) yes . . .
C58 C63 C67 122.8(17) yes . . .
C62 C63 C67 121(2) yes . . .
C59 C64 C65 111.9(19) yes . . .
C59 C64 C66 112.2(19) yes . . .
C65 C64 C66 112(2) yes . . .
C63 C67 C68 110.5(17) yes . . .
C63 C67 C69 112.1(18) yes . . .
C68 C67 C69 111(2) yes . . .
Ir41 C71 C72 72.5(11) yes . . .
Ir41 C71 C78 111.4(13) yes . . .
C72 C71 C78 125(2) yes . . .
Ir41 C72 C71 70.2(11) yes . . .
Ir41 C72 C73 111.3(13) yes . . .
C71 C72 C73 122(2) yes . . .
C72 C73 C74 113.4(17) yes . . .
C73 C74 C75 111.5(16) yes . . .
Ir41 C75 C74 112.7(14) yes . . .
Ir41 C75 C76 70.7(11) yes . . .
C74 C75 C76 128.1(18) yes . . .
Ir41 C76 C75 70.5(12) yes . . .
Ir41 C76 C77 113.9(13) yes . . .
C75 C76 C77 122.0(16) yes . . .
C76 C77 C78 112.4(17) yes . . .
C71 C78 C77 114.6(17) yes . . .
N2 C3 H3 126.257 no . . .
C4 C3 H3 126.239 no . . .
N5 C4 H4 126.734 no . . .
C3 C4 H4 126.736 no . . .
C7 C8 H8 119.388 no . . .
C9 C8 H8 119.372 no . . .
C8 C9 H9 120.302 no . . .
C10 C9 H9 120.282 no . . .
C9 C10 H10 119.301 no . . .
C11 C10 H10 119.303 no . . .
C7 C12 H12 106.996 no . . .
C13 C12 H12 106.960 no . . .
C14 C12 H12 106.967 no . . .
C12 C13 H13A 109.461 no . . .
C12 C13 H13B 109.466 no . . .
C12 C13 H13C 109.475 no . . .
H13A C13 H13B 109.476 no . . .
H13A C13 H13C 109.476 no . . .
H13B C13 H13C 109.474 no . . .
C12 C14 H14A 109.479 no . . .
C12 C14 H14B 109.473 no . . .
C12 C14 H14C 109.478 no . . .
H14A C14 H14B 109.457 no . . .
H14A C14 H14C 109.463 no . . .
H14B C14 H14C 109.477 no . . .
C11 C15 H15 108.091 no . . .
C16 C15 H15 108.107 no . . .
C17 C15 H15 108.121 no . . .
C15 C16 H16A 109.466 no . . .
C15 C16 H16B 109.475 no . . .
C15 C16 H16C 109.462 no . . .
H16A C16 H16B 109.491 no . . .
H16A C16 H16C 109.458 no . . .
H16B C16 H16C 109.475 no . . .
C15 C17 H17A 109.467 no . . .
C15 C17 H17B 109.459 no . . .
C15 C17 H17C 109.463 no . . .
H17A C17 H17B 109.492 no . . .
H17A C17 H17C 109.467 no . . .
H17B C17 H17C 109.480 no . . .
C19 C20 H20 118.767 no . . .
C21 C20 H20 118.758 no . . .
C20 C21 H21 120.241 no . . .
C22 C21 H21 120.286 no . . .
C21 C22 H22 119.758 no . . .
C23 C22 H22 119.750 no . . .
C19 C24 H24 107.155 no . . .
C25 C24 H24 107.132 no . . .
C26 C24 H24 107.126 no . . .
C24 C25 H25A 109.480 no . . .
C24 C25 H25B 109.469 no . . .
C24 C25 H25C 109.476 no . . .
H25A C25 H25B 109.481 no . . .
H25A C25 H25C 109.468 no . . .
H25B C25 H25C 109.453 no . . .
C24 C26 H26A 109.474 no . . .
C24 C26 H26B 109.463 no . . .
C24 C26 H26C 109.484 no . . .
H26A C26 H26B 109.470 no . . .
H26A C26 H26C 109.491 no . . .
H26B C26 H26C 109.445 no . . .
C23 C27 H27 108.278 no . . .
C28 C27 H27 108.270 no . . .
C29 C27 H27 108.260 no . . .
C27 C28 H28A 109.461 no . . .
C27 C28 H28B 109.449 no . . .
C27 C28 H28C 109.458 no . . .
H28A C28 H28B 109.480 no . . .
H28A C28 H28C 109.491 no . . .
H28B C28 H28C 109.488 no . . .
C27 C29 H29A 109.481 no . . .
C27 C29 H29B 109.486 no . . .
C27 C29 H29C 109.456 no . . .
H29A C29 H29B 109.491 no . . .
H29A C29 H29C 109.458 no . . .
H29B C29 H29C 109.456 no . . .
Ir1 C31 H31 88.454 no . . .
C32 C31 H31 117.848 no . . .
C38 C31 H31 117.832 no . . .
Ir1 C32 H32 86.628 no . . .
C31 C32 H32 118.165 no . . .
C33 C32 H32 118.183 no . . .
C32 C33 H33A 109.223 no . . .
C32 C33 H33B 109.220 no . . .
C34 C33 H33A 109.222 no . . .
C34 C33 H33B 109.208 no . . .
H33A C33 H33B 107.921 no . . .
C33 C34 H34A 108.672 no . . .
C33 C34 H34B 108.671 no . . .
C35 C34 H34A 108.702 no . . .
C35 C34 H34B 108.689 no . . .
H34A C34 H34B 107.625 no . . .
Ir1 C35 H35 87.432 no . . .
C34 C35 H35 118.955 no . . .
C36 C35 H35 118.965 no . . .
Ir1 C36 H36 87.966 no . . .
C35 C36 H36 116.001 no . . .
C37 C36 H36 116.003 no . . .
C36 C37 H37A 109.138 no . . .
C36 C37 H37B 109.138 no . . .
C38 C37 H37A 109.115 no . . .
C38 C37 H37B 109.120 no . . .
H37A C37 H37B 107.858 no . . .
C31 C38 H38A 109.367 no . . .
C31 C38 H38B 109.380 no . . .
C37 C38 H38A 109.375 no . . .
C37 C38 H38B 109.370 no . . .
H38A C38 H38B 107.996 no . . .
N42 C43 H43 126.616 no . . .
C44 C43 H43 126.624 no . . .
N45 C44 H44 126.273 no . . .
C43 C44 H44 126.271 no . . .
C47 C48 H48 120.801 no . . .
C49 C48 H48 120.769 no . . .
C48 C49 H49 118.873 no . . .
C50 C49 H49 118.852 no . . .
C49 C50 H50 118.436 no . . .
C51 C50 H50 118.435 no . . .
C47 C52 H52 107.629 no . . .
C53 C52 H52 107.619 no . . .
C54 C52 H52 107.619 no . . .
C52 C53 H53A 109.480 no . . .
C52 C53 H53B 109.483 no . . .
C52 C53 H53C 109.491 no . . .
H53A C53 H53B 109.456 no . . .
H53A C53 H53C 109.451 no . . .
H53B C53 H53C 109.468 no . . .
C52 C54 H54A 109.463 no . . .
C52 C54 H54B 109.449 no . . .
C52 C54 H54C 109.469 no . . .
H54A C54 H54B 109.482 no . . .
H54A C54 H54C 109.482 no . . .
H54B C54 H54C 109.483 no . . .
C51 C55 H55 107.908 no . . .
C56 C55 H55 107.887 no . . .
C57 C55 H55 107.906 no . . .
C55 C56 H56A 109.472 no . . .
C55 C56 H56B 109.481 no . . .
C55 C56 H56C 109.476 no . . .
H56A C56 H56B 109.475 no . . .
H56A C56 H56C 109.467 no . . .
H56B C56 H56C 109.457 no . . .
C55 C57 H57A 109.470 no . . .
C55 C57 H57B 109.476 no . . .
C55 C57 H57C 109.468 no . . .
H57A C57 H57B 109.483 no . . .
H57A C57 H57C 109.457 no . . .
H57B C57 H57C 109.474 no . . .
C59 C60 H60 118.419 no . . .
C61 C60 H60 118.423 no . . .
C60 C61 H61 120.707 no . . .
C62 C61 H61 120.730 no . . .
C61 C62 H62 118.463 no . . .
C63 C62 H62 118.491 no . . .
C59 C64 H64 106.723 no . . .
C65 C64 H64 106.683 no . . .
C66 C64 H64 106.707 no . . .
C64 C65 H65A 109.466 no . . .
C64 C65 H65B 109.478 no . . .
C64 C65 H65C 109.482 no . . .
H65A C65 H65B 109.457 no . . .
H65A C65 H65C 109.479 no . . .
H65B C65 H65C 109.466 no . . .
C64 C66 H66A 109.463 no . . .
C64 C66 H66B 109.475 no . . .
C64 C66 H66C 109.474 no . . .
H66A C66 H66B 109.482 no . . .
H66A C66 H66C 109.462 no . . .
H66B C66 H66C 109.471 no . . .
C63 C67 H67 107.541 no . . .
C68 C67 H67 107.518 no . . .
C69 C67 H67 107.545 no . . .
C67 C68 H68A 109.477 no . . .
C67 C68 H68B 109.452 no . . .
C67 C68 H68C 109.455 no . . .
H68A C68 H68B 109.494 no . . .
H68A C68 H68C 109.482 no . . .
H68B C68 H68C 109.468 no . . .
C67 C69 H69A 109.454 no . . .
C67 C69 H69B 109.461 no . . .
C67 C69 H69C 109.461 no . . .
H69A C69 H69B 109.487 no . . .
H69A C69 H69C 109.476 no . . .
H69B C69 H69C 109.489 no . . .
Ir41 C71 H71 86.031 no . . .
C72 C71 H71 117.372 no . . .
C78 C71 H71 117.376 no . . .
Ir41 C72 H72 88.488 no . . .
C71 C72 H72 118.793 no . . .
C73 C72 H72 118.805 no . . .
C72 C73 H73A 108.882 no . . .
C72 C73 H73B 108.880 no . . .
C74 C73 H73A 108.905 no . . .
C74 C73 H73B 108.887 no . . .
H73A C73 H73B 107.706 no . . .
C73 C74 H74A 109.317 no . . .
C73 C74 H74B 109.324 no . . .
C75 C74 H74A 109.324 no . . .
C75 C74 H74B 109.322 no . . .
H74A C74 H74B 107.971 no . . .
Ir41 C75 H75 86.424 no . . .
C74 C75 H75 115.949 no . . .
C76 C75 H75 115.970 no . . .
Ir41 C76 H76 85.763 no . . .
C75 C76 H76 118.992 no . . .
C77 C76 H76 119.018 no . . .
C76 C77 H77A 109.113 no . . .
C76 C77 H77B 109.121 no . . .
C78 C77 H77A 109.114 no . . .
C78 C77 H77B 109.128 no . . .
H77A C77 H77B 107.847 no . . .
C71 C78 H78A 108.602 no . . .
C71 C78 H78B 108.613 no . . .
C77 C78 H78A 108.605 no . . .
C77 C78 H78B 108.598 no . . .
H78A C78 H78B 107.574 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
F1 Ir1 C1 N2 65.4(12) no . . . .
F1 Ir1 C1 N5 -113.4(12) no . . . .
F1 Ir1 C31 C32 -86.1(7) no . . . .
F1 Ir1 C31 C38 153.8(10) no . . . .
F1 Ir1 C32 C31 92.4(7) no . . . .
F1 Ir1 C32 C33 -147.5(10) no . . . .
F1 Ir1 C36 C35 -167.9(9) no . . . .
F1 Ir1 C36 C37 -43.5(19) no . . . .
C1 Ir1 C35 C34 156.6(9) no . . . .
C1 Ir1 C35 C36 -86.2(7) no . . . .
C35 Ir1 C1 N2 -98.0(12) no . . . .
C35 Ir1 C1 N5 83.2(13) no . . . .
C1 Ir1 C36 C35 98.4(7) no . . . .
C1 Ir1 C36 C37 -137.2(9) no . . . .
C36 Ir1 C1 N2 -137.5(12) no . . . .
C36 Ir1 C1 N5 43.6(13) no . . . .
C31 Ir1 C32 C31 -0.0(8) no . . . .
C31 Ir1 C32 C33 120.1(16) no . . . .
C32 Ir1 C31 C32 -0.0(8) no . . . .
C32 Ir1 C31 C38 -120.1(16) no . . . .
C31 Ir1 C35 C34 -40.7(10) no . . . .
C31 Ir1 C35 C36 76.5(7) no . . . .
C35 Ir1 C31 C32 76.3(8) no . . . .
C35 Ir1 C31 C38 -43.8(11) no . . . .
C31 Ir1 C36 C35 -100.8(7) no . . . .
C31 Ir1 C36 C37 23.6(9) no . . . .
C36 Ir1 C31 C32 115.0(8) no . . . .
C36 Ir1 C31 C38 -5.1(10) no . . . .
C32 Ir1 C35 C34 -3.9(9) no . . . .
C32 Ir1 C35 C36 113.3(8) no . . . .
C35 Ir1 C32 C31 -101.2(8) no . . . .
C35 Ir1 C32 C33 18.9(10) no . . . .
C32 Ir1 C36 C35 -66.8(7) no . . . .
C32 Ir1 C36 C37 57.6(10) no . . . .
C36 Ir1 C32 C31 -65.0(8) no . . . .
C36 Ir1 C32 C33 55.1(11) no . . . .
C35 Ir1 C36 C35 0.0(8) no . . . .
C35 Ir1 C36 C37 124.4(15) no . . . .
C36 Ir1 C35 C34 -117.2(14) no . . . .
C36 Ir1 C35 C36 0.0(7) no . . . .
F41 Ir41 C41 N42 116.5(17) no . . . .
F41 Ir41 C41 N45 -63.1(15) no . . . .
F41 Ir41 C71 C72 -90.6(8) no . . . .
F41 Ir41 C71 C78 147.6(12) no . . . .
F41 Ir41 C72 C71 88.5(8) no . . . .
F41 Ir41 C72 C73 -153.4(11) no . . . .
F41 Ir41 C75 C74 43(2) no . . . .
F41 Ir41 C75 C76 167.3(10) no . . . .
C41 Ir41 C75 C74 139.3(11) no . . . .
C41 Ir41 C75 C76 -96.5(8) no . . . .
C75 Ir41 C41 N42 -41.1(18) no . . . .
C75 Ir41 C41 N45 139.4(15) no . . . .
C41 Ir41 C76 C75 87.7(7) no . . . .
C41 Ir41 C76 C77 -155.0(9) no . . . .
C76 Ir41 C41 N42 -80.0(17) no . . . .
C76 Ir41 C41 N45 100.5(15) no . . . .
C71 Ir41 C72 C71 0.0(9) no . . . .
C71 Ir41 C72 C73 118.1(19) no . . . .
C72 Ir41 C71 C72 -0.0(9) no . . . .
C72 Ir41 C71 C78 -121.8(19) no . . . .
C71 Ir41 C75 C74 -56.9(12) no . . . .
C71 Ir41 C75 C76 67.3(9) no . . . .
C75 Ir41 C71 C72 67.1(9) no . . . .
C75 Ir41 C71 C78 -54.6(12) no . . . .
C71 Ir41 C76 C75 -111.7(8) no . . . .
C71 Ir41 C76 C77 5.6(10) no . . . .
C76 Ir41 C71 C72 103.0(9) no . . . .
C76 Ir41 C71 C78 -18.8(11) no . . . .
C72 Ir41 C75 C74 -22.6(11) no . . . .
C72 Ir41 C75 C76 101.6(9) no . . . .
C75 Ir41 C72 C71 -112.0(10) no . . . .
C75 Ir41 C72 C73 6.1(11) no . . . .
C72 Ir41 C76 C75 -75.6(8) no . . . .
C72 Ir41 C76 C77 41.7(10) no . . . .
C76 Ir41 C72 C71 -74.2(9) no . . . .
C76 Ir41 C72 C73 43.9(12) no . . . .
C75 Ir41 C76 C75 0.0(8) no . . . .
C75 Ir41 C76 C77 117.3(15) no . . . .
C76 Ir41 C75 C74 -124.2(17) no . . . .
C76 Ir41 C75 C76 -0.0(8) no . . . .
C1 N2 C3 C4 0.2(18) no . . . .
C3 N2 C1 Ir1 -177.7(12) no . . . .
C3 N2 C1 N5 1.4(16) no . . . .
C1 N2 C6 C7 -95.0(17) no . . . .
C1 N2 C6 C11 83.0(18) no . . . .
C6 N2 C1 Ir1 -10(2) no . . . .
C6 N2 C1 N5 169.6(12) no . . . .
C3 N2 C6 C7 72.2(18) no . . . .
C3 N2 C6 C11 -109.8(17) no . . . .
C6 N2 C3 C4 -168.1(12) no . . . .
C1 N5 C4 C3 2.7(17) no . . . .
C4 N5 C1 Ir1 176.6(12) no . . . .
C4 N5 C1 N2 -2.5(15) no . . . .
C1 N5 C18 C19 -114.9(16) no . . . .
C1 N5 C18 C23 71(2) no . . . .
C18 N5 C1 Ir1 6(2) no . . . .
C18 N5 C1 N2 -173.2(13) no . . . .
C4 N5 C18 C19 75.3(19) no . . . .
C4 N5 C18 C23 -99.2(17) no . . . .
C18 N5 C4 C3 173.8(12) no . . . .
C41 N42 C43 C44 -0(2) no . . . .
C43 N42 C41 Ir41 -178.5(16) no . . . .
C43 N42 C41 N45 1(2) no . . . .
C41 N42 C46 C47 -73(2) no . . . .
C41 N42 C46 C51 112.6(19) no . . . .
C46 N42 C41 Ir41 -5(3) no . . . .
C46 N42 C41 N45 174.6(16) no . . . .
C43 N42 C46 C47 100.2(19) no . . . .
C43 N42 C46 C51 -75(2) no . . . .
C46 N42 C43 C44 -174.2(15) no . . . .
C41 N45 C44 C43 1(2) no . . . .
C44 N45 C41 Ir41 178.1(14) no . . . .
C44 N45 C41 N42 -2(2) no . . . .
C41 N45 C58 C59 -85(2) no . . . .
C41 N45 C58 C63 95(2) no . . . .
C58 N45 C41 Ir41 10(3) no . . . .
C58 N45 C41 N42 -169.9(18) no . . . .
C44 N45 C58 C59 108.2(19) no . . . .
C44 N45 C58 C63 -72(2) no . . . .
C58 N45 C44 C43 170.3(17) no . . . .
N2 C3 C4 N5 -1.7(18) no . . . .
N2 C6 C7 C8 179.9(12) no . . . .
N2 C6 C7 C12 -4(2) no . . . .
N2 C6 C11 C10 178.1(13) no . . . .
N2 C6 C11 C15 9(2) no . . . .
C7 C6 C11 C10 -4(2) no . . . .
C7 C6 C11 C15 -173.5(13) no . . . .
C11 C6 C7 C8 2(2) no . . . .
C11 C6 C7 C12 177.5(13) no . . . .
C6 C7 C8 C9 0(2) no . . . .
C6 C7 C12 C13 -107.0(17) no . . . .
C6 C7 C12 C14 126.6(16) no . . . .
C8 C7 C12 C13 69(2) no . . . .
C8 C7 C12 C14 -58(2) no . . . .
C12 C7 C8 C9 -175.8(14) no . . . .
C7 C8 C9 C10 0(3) no . . . .
C8 C9 C10 C11 -2(3) no . . . .
C9 C10 C11 C6 4(3) no . . . .
C9 C10 C11 C15 173.4(14) no . . . .
C6 C11 C15 C16 98.2(15) no . . . .
C6 C11 C15 C17 -138.4(13) no . . . .
C10 C11 C15 C16 -71(2) no . . . .
C10 C11 C15 C17 52.2(19) no . . . .
N5 C18 C19 C20 -172.6(12) no . . . .
N5 C18 C19 C24 7(2) no . . . .
N5 C18 C23 C22 173.1(13) no . . . .
N5 C18 C23 C27 -7(3) no . . . .
C19 C18 C23 C22 -1(3) no . . . .
C19 C18 C23 C27 179.2(15) no . . . .
C23 C18 C19 C20 2(2) no . . . .
C23 C18 C19 C24 -178.3(15) no . . . .
C18 C19 C20 C21 1(2) no . . . .
C18 C19 C24 C25 -105.9(17) no . . . .
C18 C19 C24 C26 128.3(16) no . . . .
C20 C19 C24 C25 74.2(18) no . . . .
C20 C19 C24 C26 -52(2) no . . . .
C24 C19 C20 C21 -179.3(14) no . . . .
C19 C20 C21 C22 -4(3) no . . . .
C20 C21 C22 C23 4(3) no . . . .
C21 C22 C23 C18 -2(3) no . . . .
C21 C22 C23 C27 177.9(15) no . . . .
C18 C23 C27 C28 115.7(18) no . . . .
C18 C23 C27 C29 -122.6(18) no . . . .
C22 C23 C27 C28 -64(2) no . . . .
C22 C23 C27 C29 58(2) no . . . .
Ir1 C31 C32 Ir1 0.00(2) no . . . .
Ir1 C31 C32 C33 -103.9(14) no . . . .
Ir1 C31 C38 C37 -13.7(17) no . . . .
C32 C31 C38 C37 -94(2) no . . . .
C38 C31 C32 Ir1 103.0(17) no . . . .
C38 C31 C32 C33 -1(3) no . . . .
Ir1 C32 C33 C34 -30.1(17) no . . . .
C31 C32 C33 C34 52(2) no . . . .
C32 C33 C34 C35 28(2) no . . . .
C33 C34 C35 Ir1 -11.7(18) no . . . .
C33 C34 C35 C36 -91.3(18) no . . . .
Ir1 C35 C36 Ir1 0.00(2) no . . . .
Ir1 C35 C36 C37 -102.2(14) no . . . .
C34 C35 C36 Ir1 105.1(16) no . . . .
C34 C35 C36 C37 3(3) no . . . .
Ir1 C36 C37 C38 -38.4(15) no . . . .
C35 C36 C37 C38 43(2) no . . . .
C36 C37 C38 C31 34.0(19) no . . . .
N42 C43 C44 N45 -1(2) no . . . .
N42 C46 C47 C48 -173.6(12) no . . . .
N42 C46 C47 C52 7(2) no . . . .
N42 C46 C51 C50 174.6(13) no . . . .
N42 C46 C51 C55 -8(2) no . . . .
C47 C46 C51 C50 0(2) no . . . .
C47 C46 C51 C55 177.3(14) no . . . .
C51 C46 C47 C48 1(3) no . . . .
C51 C46 C47 C52 -178.6(15) no . . . .
C46 C47 C48 C49 -1(2) no . . . .
C46 C47 C52 C53 -117.8(18) no . . . .
C46 C47 C52 C54 117.2(17) no . . . .
C48 C47 C52 C53 63(2) no . . . .
C48 C47 C52 C54 -62(2) no . . . .
C52 C47 C48 C49 178.1(14) no . . . .
C47 C48 C49 C50 1(3) no . . . .
C48 C49 C50 C51 0(3) no . . . .
C49 C50 C51 C46 -1(3) no . . . .
C49 C50 C51 C55 -177.9(17) no . . . .
C46 C51 C55 C56 104.2(18) no . . . .
C46 C51 C55 C57 -132.4(16) no . . . .
C50 C51 C55 C56 -79(2) no . . . .
C50 C51 C55 C57 44(2) no . . . .
N45 C58 C59 C60 179.7(12) no . . . .
N45 C58 C59 C64 -6(2) no . . . .
N45 C58 C63 C62 -179.2(12) no . . . .
N45 C58 C63 C67 4(2) no . . . .
C59 C58 C63 C62 1(3) no . . . .
C59 C58 C63 C67 -175.8(15) no . . . .
C63 C58 C59 C60 -0(2) no . . . .
C63 C58 C59 C64 173.9(15) no . . . .
C58 C59 C60 C61 -1(3) no . . . .
C58 C59 C64 C65 -88(2) no . . . .
C58 C59 C64 C66 144.7(16) no . . . .
C60 C59 C64 C65 86(2) no . . . .
C60 C59 C64 C66 -41(2) no . . . .
C64 C59 C60 C61 -175.6(16) no . . . .
C59 C60 C61 C62 2(3) no . . . .
C60 C61 C62 C63 -2(3) no . . . .
C61 C62 C63 C58 0(3) no . . . .
C61 C62 C63 C67 176.9(17) no . . . .
C58 C63 C67 C68 110.9(19) no . . . .
C58 C63 C67 C69 -124.3(18) no . . . .
C62 C63 C67 C68 -66(2) no . . . .
C62 C63 C67 C69 59(2) no . . . .
Ir41 C71 C72 Ir41 -0.00(2) no . . . .
Ir41 C71 C72 C73 -103.3(15) no . . . .
Ir41 C71 C78 C77 30(2) no . . . .
C72 C71 C78 C77 -54(2) no . . . .
C78 C71 C72 Ir41 104.2(18) no . . . .
C78 C71 C72 C73 1(3) no . . . .
Ir41 C72 C73 C74 11(2) no . . . .
C71 C72 C73 C74 90(2) no . . . .
C72 C73 C74 C75 -30(2) no . . . .
C73 C74 C75 Ir41 35(2) no . . . .
C73 C74 C75 C76 -48(3) no . . . .
Ir41 C75 C76 Ir41 -0.00(2) no . . . .
Ir41 C75 C76 C77 -106.6(16) no . . . .
C74 C75 C76 Ir41 104(2) no . . . .
C74 C75 C76 C77 -2(3) no . . . .
Ir41 C76 C77 C78 8.5(18) no . . . .
C75 C76 C77 C78 90(2) no . . . .
C76 C77 C78 C71 -25(2) 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 C6 3.430(15) no . .
Ir41 C46 3.595(16) no . .
Ir41 C58 3.416(17) no . .
F1 N2 3.336(16) no . .
F1 C6 3.257(18) no . .
F1 C7 3.195(19) no . .
F1 C12 3.37(2) no . .
F1 C14 3.11(2) no . .
F1 C27 3.46(2) no . .
F1 C29 3.33(2) no . .
F41 N45 3.283(17) no . .
F41 C52 3.56(2) no . .
F41 C54 3.33(2) no . .
F41 C58 3.19(2) no . .
F41 C63 3.17(2) no . .
F41 C67 3.40(2) no . .
F41 C69 3.13(3) no . .
N2 C12 2.89(2) no . .
N2 C15 2.95(2) no . .
N2 C18 3.587(19) no . .
N5 C6 3.560(19) no . .
N5 C24 2.92(2) no . .
N5 C27 2.96(2) no . .
N5 C36 3.43(2) no . .
N42 C52 2.96(3) no . .
N42 C55 2.85(3) no . .
N42 C58 3.54(2) no . .
N42 C75 3.43(2) no . .
N45 C46 3.56(2) no . .
N45 C64 2.90(3) no . .
N45 C65 3.55(3) no . .
N45 C67 2.91(3) no . .
C1 C7 3.34(2) no . .
C1 C11 3.34(2) no . .
C1 C12 3.60(2) no . .
C1 C15 3.54(2) no . .
C1 C19 3.56(2) no . .
C1 C23 3.26(2) no . .
C1 C27 3.31(2) no . .
C3 C7 3.17(2) no . .
C3 C11 3.53(2) no . .
C3 C12 3.19(3) no . .
C4 C6 3.57(2) no . .
C4 C19 3.22(2) no . .
C4 C23 3.41(2) no . .
C4 C24 3.37(2) no . .
C6 C9 2.74(2) no . .
C6 C13 3.53(3) no . .
C6 C16 3.44(2) no . .
C7 C10 2.79(3) no . .
C8 C11 2.77(2) no . .
C8 C13 3.13(3) no . .
C8 C14 3.06(3) no . .
C10 C16 3.13(2) no . .
C10 C17 2.97(3) no . .
C17 C35 3.53(2) no . .
C18 C21 2.73(2) no . .
C18 C25 3.54(2) no . .
C18 C36 3.31(2) no . .
C19 C22 2.80(3) no . .
C19 C36 3.55(2) no . .
C20 C23 2.77(2) no . .
C20 C25 3.21(2) no . .
C20 C26 3.03(2) no . .
C22 C28 3.08(3) no . .
C22 C29 3.00(3) no . .
C31 C34 3.08(3) no . .
C32 C37 3.45(2) no . .
C33 C36 3.44(3) no . .
C33 C38 3.09(3) no . .
C34 C37 3.15(2) no . .
C34 C38 3.05(3) no . .
C35 C38 3.12(2) no . .
C41 C47 3.23(2) no . .
C41 C51 3.49(2) no . .
C41 C52 3.29(3) no . .
C41 C59 3.30(2) no . .
C41 C63 3.37(3) no . .
C41 C64 3.50(3) no . .
C43 C47 3.41(2) no . .
C43 C51 3.20(3) no . .
C43 C55 3.32(3) no . .
C43 C56 3.55(3) no . .
C43 C58 3.56(2) no . .
C44 C46 3.56(2) no . .
C44 C59 3.46(3) no . .
C44 C63 3.17(3) no . .
C44 C67 3.20(3) no . .
C46 C49 2.72(2) no . .
C46 C56 3.47(3) no . .
C46 C75 3.28(3) no . .
C47 C50 2.78(3) no . .
C48 C51 2.82(3) no . .
C48 C53 3.06(4) no . .
C48 C54 3.07(3) no . .
C50 C56 3.30(3) no . .
C50 C57 2.96(3) no . .
C51 C75 3.50(3) no . .
C58 C61 2.77(3) no . .
C58 C65 3.34(4) no . .
C58 C68 3.58(4) no . .
C59 C62 2.81(4) no . .
C60 C63 2.80(4) no . .
C60 C65 3.30(4) no . .
C60 C66 2.95(4) no . .
C62 C68 3.19(4) no . .
C62 C69 3.15(3) no . .
C71 C74 3.42(3) no . .
C72 C77 3.11(3) no . .
C73 C76 3.12(3) no . .
C73 C77 3.09(3) no . .
C73 C78 3.05(3) no . .
C74 C77 3.15(3) no . .
C75 C78 3.38(3) no . .
F1 C43 3.108(19) no . 4_565
F1 C44 2.893(19) no . 4_565
F41 C3 2.93(2) no . .
F41 C4 3.083(19) no . .
C3 F41 2.93(2) no . .
C4 F41 3.083(19) no . .
C43 F1 3.108(19) no . 2_655
C44 F1 2.893(19) no . 2_655
Ir1 H15 3.5152 no . .
Ir1 H27 3.2109 no . .
Ir1 H29C 3.1363 no . .
Ir1 H33B 3.4271 no . .
Ir1 H34B 3.5945 no . .
Ir1 H37B 3.2887 no . .
Ir41 H52 3.2887 no . .
Ir41 H54B 3.0838 no . .
Ir41 H64 3.3476 no . .
Ir41 H74A 3.3603 no . .
Ir41 H78A 3.4265 no . .
F1 H12 3.2220 no . .
F1 H14B 2.2501 no . .
F1 H27 2.7279 no . .
F1 H29B 3.0572 no . .
F1 H29C 3.0338 no . .
F1 H31 2.5168 no . .
F1 H32 2.3579 no . .
F41 H52 2.8739 no . .
F41 H54B 3.0780 no . .
F41 H54C 2.9612 no . .
F41 H67 3.2931 no . .
F41 H69A 2.2602 no . .
F41 H71 2.4003 no . .
F41 H72 2.5046 no . .
N2 H4 3.1167 no . .
N2 H12 2.3749 no . .
N2 H13A 3.5870 no . .
N2 H15 2.4658 no . .
N2 H16B 3.4333 no . .
N2 H27 3.3111 no . .
N2 H35 3.3727 no . .
N5 H3 3.1232 no . .
N5 H12 3.2983 no . .
N5 H24 2.4352 no . .
N5 H25A 3.4290 no . .
N5 H27 2.4971 no . .
N5 H35 3.5970 no . .
N5 H36 2.6042 no . .
N42 H44 3.1064 no . .
N42 H52 2.4675 no . .
N42 H55 2.3848 no . .
N42 H56B 3.4149 no . .
N42 H67 3.3275 no . .
N42 H75 2.6038 no . .
N42 H76 3.4653 no . .
N45 H43 3.1117 no . .
N45 H52 3.2807 no . .
N45 H64 2.4690 no . .
N45 H65A 3.1263 no . .
N45 H67 2.4099 no . .
N45 H76 3.3100 no . .
C1 H3 3.2065 no . .
C1 H4 3.2443 no . .
C1 H12 2.9220 no . .
C1 H15 2.8245 no . .
C1 H24 3.1643 no . .
C1 H27 2.5638 no . .
C1 H35 2.7198 no . .
C1 H36 2.4906 no . .
C3 H12 2.5332 no . .
C3 H13A 3.1102 no . .
C3 H15 3.2714 no . .
C3 H16B 3.5227 no . .
C3 H24 3.5948 no . .
C4 H12 3.0915 no . .
C4 H24 2.8584 no . .
C4 H25A 3.0029 no . .
C4 H27 3.2527 no . .
C6 H3 2.7691 no . .
C6 H8 3.2441 no . .
C6 H10 3.2156 no . .
C6 H12 2.5831 no . .
C6 H13A 3.4428 no . .
C6 H15 2.5912 no . .
C6 H16B 3.2457 no . .
C7 H3 3.2894 no . .
C7 H9 3.2635 no . .
C7 H13A 2.7699 no . .
C7 H13B 2.6508 no . .
C7 H13C 3.3476 no . .
C7 H14A 2.7971 no . .
C7 H14B 2.6746 no . .
C7 H14C 3.3615 no . .
C8 H10 3.2657 no . .
C8 H12 3.2895 no . .
C8 H13A 3.5219 no . .
C8 H13B 2.7990 no . .
C8 H14A 2.8661 no . .
C8 H14B 3.2182 no . .
C10 H8 3.2732 no . .
C10 H15 3.2433 no . .
C10 H16A 2.8932 no . .
C10 H16B 3.4142 no . .
C10 H17A 2.8035 no . .
C10 H17C 3.0555 no . .
C11 H9 3.2093 no . .
C11 H16A 2.7174 no . .
C11 H16B 2.7078 no . .
C11 H16C 3.3669 no . .
C11 H17A 2.7907 no . .
C11 H17B 3.3677 no . .
C11 H17C 2.6406 no . .
C11 H35 3.5578 no . .
C12 H3 3.3170 no . .
C12 H8 2.6391 no . .
C12 H27 3.4986 no . .
C13 H3 3.3808 no . .
C13 H8 3.0434 no . .
C13 H14A 2.7322 no . .
C13 H14B 3.3974 no . .
C13 H14C 2.7731 no . .
C14 H8 2.8532 no . .
C14 H13A 3.3834 no . .
C14 H13B 2.8663 no . .
C14 H13C 2.6527 no . .
C14 H27 3.5403 no . .
C15 H10 2.5911 no . .
C15 H35 2.8631 no . .
C16 H10 3.0667 no . .
C16 H17A 2.6601 no . .
C16 H17B 2.7497 no . .
C16 H17C 3.3461 no . .
C17 H10 2.6956 no . .
C17 H16A 2.7118 no . .
C17 H16B 3.3554 no . .
C17 H16C 2.6782 no . .
C17 H33B 3.3166 no . .
C17 H34A 3.1292 no . .
C17 H35 2.8389 no . .
C18 H4 2.8041 no . .
C18 H20 3.2229 no . .
C18 H22 3.2288 no . .
C18 H24 2.6092 no . .
C18 H25A 3.4237 no . .
C18 H27 2.6318 no . .
C18 H28B 3.4685 no . .
C18 H29C 3.5220 no . .
C18 H37B 3.5357 no . .
C18 H36 2.4076 no . .
C19 H4 3.2711 no . .
C19 H21 3.2696 no . .
C19 H25A 2.7497 no . .
C19 H25B 2.6987 no . .
C19 H25C 3.3651 no . .
C19 H26A 2.7925 no . .
C19 H26B 2.6981 no . .
C19 H26C 3.3778 no . .
C19 H36 2.6468 no . .
C20 H22 3.2409 no . .
C20 H24 3.2984 no . .
C20 H25A 3.5619 no . .
C20 H25B 2.9287 no . .
C20 H26A 2.8198 no . .
C20 H26B 3.1739 no . .
C20 H36 3.5317 no . .
C22 H20 3.2367 no . .
C22 H27 3.3004 no . .
C22 H28A 2.9115 no . .
C22 H28B 3.2272 no . .
C22 H29A 2.7809 no . .
C22 H29C 3.1568 no . .
C22 H37B 3.5801 no . .
C23 H21 3.2723 no . .
C23 H28A 2.8285 no . .
C23 H28B 2.6477 no . .
C23 H28C 3.3647 no . .
C23 H29A 2.7601 no . .
C23 H29B 3.3388 no . .
C23 H29C 2.6342 no . .
C23 H37B 3.4597 no . .
C23 H36 3.1530 no . .
C24 H4 3.4169 no . .
C24 H20 2.6479 no . .
C24 H36 3.0016 no . .
C25 H4 3.3180 no . .
C25 H20 3.1294 no . .
C25 H26A 2.7406 no . .
C25 H26B 3.3934 no . .
C25 H26C 2.7520 no . .
C26 H20 2.7955 no . .
C26 H25A 3.3902 no . .
C26 H25B 2.8164 no . .
C26 H25C 2.6750 no . .
C26 H36 3.2563 no . .
C27 H22 2.6136 no . .
C28 H22 2.9364 no . .
C28 H29A 2.6087 no . .
C28 H29B 2.6855 no . .
C28 H29C 3.3247 no . .
C29 H22 2.7915 no . .
C29 H28A 2.5907 no . .
C29 H28B 3.3128 no . .
C29 H28C 2.7261 no . .
C29 H31 3.1846 no . .
C31 H29C 3.0474 no . .
C31 H33A 2.8690 no . .
C31 H33B 3.3439 no . .
C31 H34B 3.1801 no . .
C31 H37A 3.3424 no . .
C31 H37B 2.9400 no . .
C31 H36 3.4343 no . .
C32 H34A 3.2970 no . .
C32 H34B 2.9658 no . .
C32 H38A 3.3058 no . .
C32 H38B 2.6890 no . .
C32 H35 3.2938 no . .
C33 H17C 2.9785 no . .
C33 H38B 2.7231 no . .
C33 H31 3.3965 no . .
C33 H35 3.0588 no . .
C34 H17B 3.5215 no . .
C34 H17C 2.9014 no . .
C34 H37A 3.3112 no . .
C34 H38B 2.6674 no . .
C34 H32 3.2461 no . .
C34 H36 3.3943 no . .
C35 H15 3.1253 no . .
C35 H17B 3.4603 no . .
C35 H17C 2.9831 no . .
C35 H33A 3.3354 no . .
C35 H33B 3.0112 no . .
C35 H37A 2.9909 no . .
C35 H37B 3.3758 no . .
C35 H38B 3.1890 no . .
C35 H32 3.3814 no . .
C36 H24 3.4983 no . .
C36 H26B 2.9955 no . .
C36 H34A 3.3001 no . .
C36 H34B 2.6556 no . .
C36 H38A 3.3393 no . .
C36 H38B 2.9444 no . .
C36 H31 3.2950 no . .
C37 H26B 3.5975 no . .
C37 H29C 3.4609 no . .
C37 H34B 2.7969 no . .
C37 H31 3.0040 no . .
C37 H35 3.4464 no . .
C38 H29C 3.5017 no . .
C38 H33A 3.1515 no . .
C38 H34B 2.6889 no . .
C38 H32 3.4171 no . .
C38 H36 3.2961 no . .
C41 H43 3.1911 no . .
C41 H44 3.1860 no . .
C41 H52 2.5574 no . .
C41 H55 3.0265 no . .
C41 H64 2.7675 no . .
C41 H67 2.9738 no . .
C41 H75 2.4976 no . .
C41 H76 2.6560 no . .
C43 H52 3.2019 no . .
C43 H55 2.8522 no . .
C43 H56B 3.0319 no . .
C43 H67 3.1167 no . .
C44 H55 3.5795 no . .
C44 H64 3.3270 no . .
C44 H65A 3.1331 no . .
C44 H67 2.5336 no . .
C44 H68C 3.2730 no . .
C46 H43 2.7741 no . .
C46 H48 3.2880 no . .
C46 H50 3.2130 no . .
C46 H52 2.6429 no . .
C46 H53A 3.5764 no . .
C46 H54B 3.4931 no . .
C46 H55 2.5283 no . .
C46 H56B 3.2671 no . .
C46 H75 2.3549 no . .
C47 H49 3.2783 no . .
C47 H53A 2.7362 no . .
C47 H53B 2.6644 no . .
C47 H53C 3.3466 no . .
C47 H54A 2.8327 no . .
C47 H54B 2.6101 no . .
C47 H54C 3.3427 no . .
C47 H74A 3.5981 no . .
C47 H75 3.0995 no . .
C48 H50 3.2206 no . .
C48 H52 3.3166 no . .
C48 H53A 3.4072 no . .
C48 H53B 2.7314 no . .
C48 H54A 2.9293 no . .
C48 H54B 3.1692 no . .
C50 H48 3.2199 no . .
C50 H55 3.3132 no . .
C50 H56A 3.2623 no . .
C50 H56B 3.3833 no . .
C50 H57A 3.1971 no . .
C50 H57B 2.6331 no . .
C50 H75 3.4501 no . .
C51 H43 3.2432 no . .
C51 H49 3.2341 no . .
C51 H56A 2.8994 no . .
C51 H56B 2.5949 no . .
C51 H56C 3.3288 no . .
C51 H57A 2.7085 no . .
C51 H57B 2.6389 no . .
C51 H57C 3.3143 no . .
C51 H75 2.6032 no . .
C52 H48 2.6663 no . .
C53 H48 2.9207 no . .
C53 H54A 2.6650 no . .
C53 H54B 3.3816 no . .
C53 H54C 2.8290 no . .
C54 H48 2.9470 no . .
C54 H53A 3.3838 no . .
C54 H53B 2.8162 no . .
C54 H53C 2.6769 no . .
C54 H72 3.2371 no . .
C55 H43 3.3618 no . .
C55 H50 2.6965 no . .
C55 H75 2.9484 no . .
C56 H43 3.2113 no . .
C56 H50 3.2605 no . .
C56 H57A 3.3730 no . .
C56 H57B 2.7866 no . .
C56 H57C 2.6431 no . .
C57 H50 2.7308 no . .
C57 H56A 2.5928 no . .
C57 H56B 3.3520 no . .
C57 H56C 2.8646 no . .
C57 H75 3.2478 no . .
C58 H44 2.7687 no . .
C58 H60 3.2435 no . .
C58 H62 3.2434 no . .
C58 H64 2.6160 no . .
C58 H65A 3.2009 no . .
C58 H65B 3.5838 no . .
C58 H67 2.6191 no . .
C58 H68C 3.4369 no . .
C58 H69A 3.5665 no . .
C59 H61 3.3206 no . .
C59 H65A 2.7427 no . .
C59 H65B 2.6069 no . .
C59 H65C 3.3081 no . .
C59 H66A 2.5714 no . .
C59 H66B 2.7978 no . .
C59 H66C 3.3014 no . .
C59 H76 3.5306 no . .
C60 H62 3.2129 no . .
C60 H64 3.2958 no . .
C60 H65B 3.0248 no . .
C60 H66A 2.5284 no . .
C60 H66B 3.3114 no . .
C62 H60 3.2067 no . .
C62 H67 3.3852 no . .
C62 H68B 2.9367 no . .
C62 H68C 3.4244 no . .
C62 H69A 3.2649 no . .
C62 H69B 2.9614 no . .
C63 H44 3.2718 no . .
C63 H61 3.3001 no . .
C63 H68A 3.3931 no . .
C63 H68B 2.7613 no . .
C63 H68C 2.7103 no . .
C63 H69A 2.6581 no . .
C63 H69B 2.8141 no . .
C63 H69C 3.3784 no . .
C64 H60 2.6836 no . .
C64 H76 2.8482 no . .
C65 H60 3.3398 no . .
C65 H66A 2.8505 no . .
C65 H66B 3.2856 no . .
C65 H66C 2.5297 no . .
C66 H60 2.6622 no . .
C66 H65A 3.3003 no . .
C66 H65B 2.8015 no . .
C66 H65C 2.5658 no . .
C66 H77A 3.2271 no . .
C66 H78A 3.3814 no . .
C66 H76 3.0258 no . .
C67 H44 3.2971 no . .
C67 H52 3.4822 no . .
C67 H62 2.7326 no . .
C68 H44 3.4371 no . .
C68 H62 3.0867 no . .
C68 H69A 3.3694 no . .
C68 H69B 2.6694 no . .
C68 H69C 2.7620 no . .
C69 H52 3.5266 no . .
C69 H62 2.9646 no . .
C69 H68A 2.7100 no . .
C69 H68B 2.7369 no . .
C69 H68C 3.3643 no . .
C71 H73A 2.6466 no . .
C71 H73B 3.2807 no . .
C71 H77A 3.2578 no . .
C71 H77B 2.9650 no . .
C71 H76 3.2595 no . .
C72 H54B 3.0936 no . .
C72 H74A 2.9981 no . .
C72 H74B 3.3436 no . .
C72 H77B 3.2555 no . .
C72 H78A 3.3221 no . .
C72 H78B 2.8480 no . .
C72 H75 3.4071 no . .
C73 H54B 3.4858 no . .
C73 H77B 2.7755 no . .
C73 H78B 3.1045 no . .
C73 H71 3.3828 no . .
C73 H75 3.2625 no . .
C74 H54B 3.4290 no . .
C74 H77B 2.8206 no . .
C74 H72 3.0601 no . .
C74 H76 3.4287 no . .
C75 H55 3.3558 no . .
C75 H57A 2.9505 no . .
C75 H73A 2.9626 no . .
C75 H73B 3.3143 no . .
C75 H77A 3.3203 no . .
C75 H77B 2.6942 no . .
C75 H72 3.3075 no . .
C76 H57A 3.4713 no . .
C76 H64 2.9563 no . .
C76 H66B 2.9735 no . .
C76 H73A 3.2317 no . .
C76 H74A 3.3591 no . .
C76 H74B 2.9483 no . .
C76 H78A 2.9985 no . .
C76 H78B 3.3091 no . .
C76 H71 3.3351 no . .
C77 H66B 2.8405 no . .
C77 H73A 2.7300 no . .
C77 H74B 3.2545 no . .
C77 H71 3.2036 no . .
C77 H75 3.4166 no . .
C78 H66B 3.0381 no . .
C78 H73A 2.7000 no . .
C78 H72 3.3842 no . .
C78 H76 3.0442 no . .
H3 H4 2.4679 no . .
H3 H12 2.8412 no . .
H3 H13A 2.6403 no . .
H3 H16B 3.3013 no . .
H4 H24 3.1143 no . .
H4 H25A 2.5079 no . .
H8 H9 2.3216 no . .
H8 H12 3.5770 no . .
H8 H13B 2.5218 no . .
H8 H14A 2.3709 no . .
H8 H14B 3.1571 no . .
H9 H10 2.3641 no . .
H10 H15 3.5168 no . .
H10 H16A 2.6113 no . .
H10 H16B 3.5631 no . .
H10 H17A 2.2376 no . .
H10 H17C 2.9120 no . .
H12 H13A 2.2954 no . .
H12 H13B 2.8599 no . .
H12 H13C 2.4291 no . .
H12 H14A 2.8613 no . .
H12 H14B 2.3889 no . .
H12 H14C 2.3223 no . .
H12 H27 2.6988 no . .
H13A H14C 3.5837 no . .
H13B H14A 2.6991 no . .
H13B H14C 3.2288 no . .
H13C H14A 2.8463 no . .
H13C H14B 3.5755 no . .
H13C H14C 2.5146 no . .
H14B H27 3.1749 no . .
H14B H29B 3.4690 no . .
H14C H27 3.4310 no . .
H14C H28C 3.0980 no . .
H15 H16A 2.8466 no . .
H15 H16B 2.3354 no . .
H15 H16C 2.3418 no . .
H15 H17A 2.8723 no . .
H15 H17B 2.3305 no . .
H15 H17C 2.4187 no . .
H15 H35 2.1848 no . .
H16A H17A 2.4959 no . .
H16A H17B 3.0780 no . .
H16A H17C 3.5704 no . .
H16B H17A 3.5720 no . .
H16C H17A 2.8932 no . .
H16C H17B 2.5563 no . .
H16C H17C 3.5900 no . .
H17B H34A 2.8473 no . .
H17B H35 2.8023 no . .
H17C H33B 2.3561 no . .
H17C H34A 2.5357 no . .
H17C H35 2.4818 no . .
H20 H21 2.3097 no . .
H20 H24 3.5768 no . .
H20 H25B 2.6504 no . .
H20 H26A 2.2962 no . .
H20 H26B 3.0819 no . .
H21 H22 2.3390 no . .
H22 H27 3.5659 no . .
H22 H28A 2.4895 no . .
H22 H28B 3.2657 no . .
H22 H29A 2.2847 no . .
H22 H29C 3.1108 no . .
H24 H25A 2.3208 no . .
H24 H25B 2.8620 no . .
H24 H25C 2.3945 no . .
H24 H26A 2.8725 no . .
H24 H26B 2.3902 no . .
H24 H26C 2.3464 no . .
H24 H35 3.4744 no . .
H24 H36 2.7111 no . .
H25A H26C 3.5986 no . .
H25B H26A 2.6510 no . .
H25B H26C 3.1434 no . .
H25C H26A 2.9155 no . .
H25C H26B 3.5838 no . .
H25C H26C 2.5117 no . .
H26B H37A 3.3443 no . .
H26B H36 2.6248 no . .
H27 H28A 2.8704 no . .
H27 H28B 2.4445 no . .
H27 H28C 2.3131 no . .
H27 H29A 2.8435 no . .
H27 H29B 2.2960 no . .
H27 H29C 2.3838 no . .
H28A H29A 2.3490 no . .
H28A H29B 2.8894 no . .
H28A H29C 3.4882 no . .
H28B H29A 3.4743 no . .
H28B H29B 3.5984 no . .
H28C H29A 2.9785 no . .
H28C H29B 2.5769 no . .
H29B H31 3.2281 no . .
H29C H37B 2.8954 no . .
H29C H38A 3.4356 no . .
H29C H31 2.3451 no . .
H33A H34A 2.5415 no . .
H33A H34B 2.2171 no . .
H33A H38B 2.5494 no . .
H33A H32 2.7059 no . .
H33B H34A 2.2200 no . .
H33B H34B 2.8127 no . .
H33B H32 2.2814 no . .
H33B H35 3.2397 no . .
H34A H38B 3.5591 no . .
H34A H35 2.3469 no . .
H34B H37A 2.7219 no . .
H34B H38A 3.5806 no . .
H34B H38B 2.1009 no . .
H34B H35 2.8571 no . .
H34B H36 3.5654 no . .
H37A H38A 2.5364 no . .
H37A H38B 2.2752 no . .
H37A H36 2.6358 no . .
H37B H38A 2.2736 no . .
H37B H38B 2.8569 no . .
H37B H31 3.1154 no . .
H37B H36 2.2528 no . .
H38A H31 2.3494 no . .
H38B H31 2.8647 no . .
H43 H44 2.4444 no . .
H43 H55 3.1240 no . .
H43 H56B 2.4873 no . .
H43 H56C 3.4995 no . .
H44 H65A 3.0240 no . .
H44 H67 2.8000 no . .
H44 H68C 2.7636 no . .
H48 H49 2.3506 no . .
H48 H53A 3.4404 no . .
H48 H53B 2.3457 no . .
H48 H54A 2.5136 no . .
H48 H54B 3.2122 no . .
H49 H50 2.2129 no . .
H50 H56A 2.9574 no . .
H50 H56B 3.5181 no . .
H50 H57A 3.1057 no . .
H50 H57B 2.1191 no . .
H50 H57C 3.5688 no . .
H52 H53A 2.3222 no . .
H52 H53B 2.8661 no . .
H52 H53C 2.4081 no . .
H52 H54A 2.8597 no . .
H52 H54B 2.4409 no . .
H52 H54C 2.2923 no . .
H52 H67 2.6869 no . .
H52 H69A 3.1958 no . .
H52 H69C 3.3791 no . .
H53A H54A 3.5966 no . .
H53B H54A 2.5870 no . .
H53B H54C 3.2525 no . .
H53C H54A 2.7987 no . .
H53C H54C 2.6136 no . .
H53C H69C 3.3034 no . .
H54B H73B 3.4134 no . .
H54B H74A 2.9002 no . .
H54B H72 2.4567 no . .
H54B H75 3.4262 no . .
H54C H69A 3.3474 no . .
H54C H72 3.1806 no . .
H55 H56A 2.8638 no . .
H55 H56B 2.5097 no . .
H55 H56C 2.2785 no . .
H55 H57A 2.3201 no . .
H55 H57B 2.8613 no . .
H55 H57C 2.3990 no . .
H55 H64 3.5448 no . .
H55 H75 2.6329 no . .
H55 H76 3.1714 no . .
H56A H57A 3.5391 no . .
H56A H57B 2.5155 no . .
H56A H57C 2.6795 no . .
H56B H57B 3.5623 no . .
H56B H57C 3.5841 no . .
H56C H57B 3.2962 no . .
H56C H57C 2.6512 no . .
H57A H74B 3.3821 no . .
H57A H75 2.6453 no . .
H57A H76 3.5724 no . .
H60 H61 2.3270 no . .
H60 H64 3.5728 no . .
H60 H65B 2.9368 no . .
H60 H66A 1.9765 no . .
H60 H66B 3.1352 no . .
H60 H66C 3.4345 no . .
H61 H62 2.2907 no . .
H62 H68B 2.5857 no . .
H62 H68C 3.5074 no . .
H62 H69A 3.2294 no . .
H62 H69B 2.4972 no . .
H64 H65A 2.2369 no . .
H64 H65B 2.8172 no . .
H64 H65C 2.3868 no . .
H64 H66A 2.8074 no . .
H64 H66B 2.2066 no . .
H64 H66C 2.4263 no . .
H64 H76 2.0251 no . .
H65A H66C 3.3943 no . .
H65B H66A 2.8376 no . .
H65B H66C 2.9149 no . .
H65C H66A 3.0468 no . .
H65C H66B 3.3767 no . .
H65C H66C 2.2346 no . .
H66A H78A 3.5970 no . .
H66B H77A 2.3683 no . .
H66B H78A 2.4491 no . .
H66B H76 2.4836 no . .
H66C H77A 3.3065 no . .
H66C H76 3.3393 no . .
H67 H68A 2.3670 no . .
H67 H68B 2.8740 no . .
H67 H68C 2.3731 no . .
H67 H69A 2.3879 no . .
H67 H69B 2.8431 no . .
H67 H69C 2.2891 no . .
H68A H69B 2.9167 no . .
H68A H69C 2.5848 no . .
H68B H69A 3.5993 no . .
H68B H69B 2.5146 no . .
H68B H69C 3.0952 no . .
H68C H69B 3.5745 no . .
H73A H74A 2.8373 no . .
H73A H74B 2.2477 no . .
H73A H77B 2.2157 no . .
H73A H78B 2.4974 no . .
H73A H71 3.5683 no . .
H73A H72 2.8531 no . .
H73B H74A 2.2500 no . .
H73B H74B 2.5529 no . .
H73B H72 2.3406 no . .
H74A H72 3.2241 no . .
H74A H75 2.2543 no . .
H74B H77B 2.6757 no . .
H74B H75 2.6662 no . .
H77A H78A 2.1564 no . .
H77A H78B 2.5114 no . .
H77A H76 2.3968 no . .
H77B H78A 2.7630 no . .
H77B H78B 2.1592 no . .
H77B H76 2.8991 no . .
H78A H71 2.2322 no . .
H78A H76 3.2435 no . .
H78B H71 2.6746 no . .
H31 H32 2.2929 no . .
H35 H36 2.2948 no . .
H71 H72 2.2865 no . .
H75 H76 2.2645 no . .
F1 H43 2.7371 no . 4_565
F1 H44 2.2498 no . 4_565
F1 H68C 3.5334 no . 4_565
F41 H3 2.3352 no . .
F41 H4 2.6709 no . .
F41 H13A 3.4178 no . .
C3 H69A 3.2450 no . .
C3 H71 3.1704 no . .
C4 H69A 3.1966 no . .
C4 H71 3.1984 no . .
C6 H21 3.5125 no . 1_556
C7 H22 3.5426 no . 1_556
C7 H43 3.2276 no . 4_565
C8 H22 3.1298 no . 1_556
C8 H29A 3.2425 no . 1_556
C8 H43 2.8331 no . 4_565
C8 H53A 3.2657 no . 4_565
C9 H22 3.3369 no . 1_556
C9 H29A 3.2414 no . 1_556
C9 H29C 3.4267 no . 1_556
C9 H37B 3.1548 no . 1_556
C9 H38A 3.4922 no . 1_556
C9 H43 3.0466 no . 4_565
C9 H56B 2.8183 no . 4_565
C10 H37B 2.9200 no . 1_556
C10 H38A 3.5834 no . 1_556
C10 H56B 2.7766 no . 4_565
C11 H56B 3.5109 no . 4_565
C13 H22 3.4139 no . 1_556
C13 H54C 3.1415 no . .
C13 H69A 3.2382 no . .
C13 H69C 3.3392 no . .
C14 H43 3.5896 no . 4_565
C14 H53A 3.1764 no . 4_565
C14 H67 3.5648 no . 4_565
C14 H68A 3.0919 no . 4_565
C14 H68C 3.6000 no . 4_565
C16 H20 3.3758 no . 1_556
C16 H21 3.4607 no . 1_556
C16 H26A 3.0426 no . 5_765
C16 H73A 3.2986 no . 5_766
C17 H73A 3.0546 no . 5_766
C18 H61 3.5787 no . .
C19 H61 3.2821 no . .
C20 H16A 3.3455 no . 1_554
C20 H16B 3.2116 no . 1_554
C20 H61 3.1533 no . .
C20 H73B 3.0414 no . 1_554
C20 H72 3.5315 no . 1_554
C21 H16A 3.5112 no . 1_554
C21 H16B 3.1214 no . 1_554
C21 H61 3.3563 no . .
C21 H72 3.2417 no . 1_554
C24 H26C 3.0164 no . 5_765
C25 H17B 3.5419 no . 5_765
C25 H26C 3.1743 no . 5_765
C25 H60 3.3834 no . .
C25 H61 3.4448 no . .
C25 H73B 3.4658 no . 1_554
C26 H16C 3.2312 no . 5_765
C26 H24 3.3032 no . 5_765
C26 H25C 3.2669 no . 5_765
C26 H26C 3.3778 no . 5_765
C26 H78B 3.2505 no . 5_765
C28 H62 3.2398 no . .
C28 H69B 3.0909 no . .
C29 H9 3.2947 no . 1_554
C29 H68C 3.3567 no . 4_565
C31 H44 3.4173 no . 4_565
C31 H49 3.2487 no . 4_564
C31 H50 3.3497 no . 4_564
C31 H65A 3.5035 no . 4_565
C32 H44 3.3033 no . 4_565
C32 H65A 3.4355 no . 4_565
C33 H56C 3.4788 no . 4_565
C34 H66A 3.4669 no . 5_765
C34 H66B 3.2922 no . 5_765
C34 H66C 3.4578 no . 5_765
C34 H77A 3.4437 no . 5_765
C34 H78A 3.5317 no . 5_765
C35 H25C 3.4196 no . 5_765
C35 H78A 3.4398 no . 5_765
C36 H78A 3.4720 no . 5_765
C36 H78B 3.4085 no . 5_765
C37 H10 2.9749 no . 1_554
C37 H77A 3.5667 no . 5_765
C37 H78B 3.1754 no . 5_765
C38 H9 3.5337 no . 1_554
C38 H10 3.4825 no . 1_554
C38 H50 3.2155 no . 4_564
C43 H14B 3.2155 no . 2_655
C43 H32 3.0648 no . 2_655
C44 H14B 3.2078 no . 2_655
C44 H32 2.9682 no . 2_655
C46 H9 3.5495 no . 2_655
C49 H9 3.4127 no . 2_655
C49 H38A 3.5401 no . 2_656
C49 H65A 3.3964 no . 1_556
C49 H65B 2.9505 no . 1_556
C49 H31 3.1654 no . 2_656
C50 H9 3.2212 no . 2_655
C50 H38A 2.9882 no . 2_656
C50 H65B 2.9285 no . 1_556
C50 H31 3.4893 no . 2_656
C51 H9 3.2982 no . 2_655
C53 H8 3.2095 no . 2_655
C53 H14A 3.1169 no . 2_655
C54 H13A 3.3187 no . .
C54 H61 3.2573 no . 1_556
C56 H9 3.5411 no . 2_655
C56 H10 3.3965 no . 2_655
C56 H33B 3.4132 no . 2_655
C56 H38A 3.5439 no . 2_656
C58 H49 3.4516 no . 1_554
C59 H49 3.4144 no . 1_554
C60 H25A 2.9885 no . .
C60 H25B 3.3356 no . .
C60 H74A 2.8822 no . 1_554
C61 H4 3.1020 no . .
C61 H25A 3.0396 no . .
C61 H25B 3.4176 no . .
C61 H48 3.3347 no . 1_554
C61 H54A 3.2104 no . 1_554
C61 H54B 3.3900 no . 1_554
C61 H74A 3.1648 no . 1_554
C62 H4 2.8536 no . .
C62 H28B 3.2074 no . .
C62 H48 3.1178 no . 1_554
C62 H54A 3.2465 no . 1_554
C63 H4 3.2399 no . .
C63 H48 3.5075 no . 1_554
C65 H49 3.1064 no . 1_554
C65 H50 3.2959 no . 1_554
C66 H34A 2.9365 no . 5_765
C66 H34B 3.3274 no . 5_765
C68 H14B 3.2808 no . 2_655
C68 H14C 3.4172 no . 2_655
C68 H29B 3.1981 no . 2_655
C68 H48 3.4692 no . 1_554
C69 H4 3.5585 no . .
C69 H12 3.5912 no . .
C69 H13A 3.3692 no . .
C69 H13C 3.1541 no . .
C69 H28B 3.2883 no . .
C71 H3 3.4483 no . .
C71 H26B 3.4529 no . 5_765
C72 H3 3.4148 no . .
C72 H20 3.4014 no . 1_556
C72 H21 3.3651 no . 1_556
C73 H16C 3.4129 no . 5_766
C73 H17A 3.5472 no . 5_766
C73 H17B 3.2328 no . 5_766
C73 H20 3.2550 no . 1_556
C73 H25B 3.4112 no . 1_556
C73 H60 3.5672 no . 1_556
C74 H60 2.9844 no . 1_556
C77 H34B 3.3875 no . 5_765
C77 H37A 2.9978 no . 5_765
C78 H26B 2.9928 no . 5_765
C78 H34B 3.5869 no . 5_765
C78 H37A 2.9153 no . 5_765
H3 F41 2.3352 no . .
H3 C71 3.4483 no . .
H3 C72 3.4148 no . .
H3 H21 2.8961 no . 1_556
H3 H54C 3.4968 no . .
H3 H69A 3.0347 no . .
H3 H71 2.8163 no . .
H3 H72 2.7639 no . .
H4 F41 2.6709 no . .
H4 C61 3.1020 no . .
H4 C62 2.8536 no . .
H4 C63 3.2399 no . .
H4 C69 3.5585 no . .
H4 H61 3.3912 no . .
H4 H62 3.0130 no . .
H4 H69A 2.9243 no . .
H4 H69B 3.4638 no . .
H4 H71 2.8961 no . .
H8 C53 3.2095 no . 4_565
H8 H22 3.2417 no . 1_556
H8 H29A 2.8815 no . 1_556
H8 H43 3.0084 no . 4_565
H8 H53A 2.3619 no . 4_565
H8 H53B 3.3309 no . 4_565
H9 C29 3.2947 no . 1_556
H9 C38 3.5337 no . 1_556
H9 C46 3.5495 no . 4_565
H9 C49 3.4127 no . 4_565
H9 C50 3.2212 no . 4_565
H9 C51 3.2982 no . 4_565
H9 C56 3.5411 no . 4_565
H9 H22 3.5768 no . 1_556
H9 H29A 2.8892 no . 1_556
H9 H29C 2.8044 no . 1_556
H9 H37B 2.8797 no . 1_556
H9 H38A 2.8081 no . 1_556
H9 H43 3.3441 no . 4_565
H9 H50 3.5573 no . 4_565
H9 H56A 3.5764 no . 4_565
H9 H56B 2.8054 no . 4_565
H10 C37 2.9749 no . 1_556
H10 C38 3.4825 no . 1_556
H10 C56 3.3965 no . 4_565
H10 H37A 2.8247 no . 1_556
H10 H37B 2.3969 no . 1_556
H10 H38A 2.9812 no . 1_556
H10 H56A 3.1697 no . 4_565
H10 H56B 2.7583 no . 4_565
H12 C69 3.5912 no . .
H12 H69A 3.1632 no . .
H12 H69B 3.3078 no . .
H13A F41 3.4178 no . .
H13A C54 3.3187 no . .
H13A C69 3.3692 no . .
H13A H21 3.2973 no . 1_556
H13A H22 3.2112 no . 1_556
H13A H54C 2.3400 no . .
H13A H69A 2.7471 no . .
H13A H69C 3.1971 no . .
H13B H22 2.7966 no . 1_556
H13B H28A 3.5651 no . 1_556
H13B H53A 3.5550 no . 4_565
H13B H54C 3.3083 no . .
H13C C69 3.1541 no . .
H13C H54C 3.3806 no . .
H13C H69A 2.9954 no . .
H13C H69B 3.3182 no . .
H13C H69C 2.6566 no . .
H14A C53 3.1169 no . 4_565
H14A H43 3.4882 no . 4_565
H14A H53A 2.2107 no . 4_565
H14A H53C 3.2958 no . 4_565
H14A H67 3.2973 no . 4_565
H14A H68A 3.2731 no . 4_565
H14B C43 3.2155 no . 4_565
H14B C44 3.2078 no . 4_565
H14B C68 3.2808 no . 4_565
H14B H43 2.9795 no . 4_565
H14B H44 2.9534 no . 4_565
H14B H53A 3.5352 no . 4_565
H14B H67 3.1107 no . 4_565
H14B H68A 2.8892 no . 4_565
H14B H68C 2.9609 no . 4_565
H14C C68 3.4172 no . 4_565
H14C H68A 2.6292 no . 4_565
H14C H68C 3.4215 no . 4_565
H15 H25C 3.4559 no . 5_765
H15 H26A 3.3036 no . 5_765
H15 H26C 3.3363 no . 5_765
H16A C20 3.3455 no . 1_556
H16A C21 3.5112 no . 1_556
H16A H20 3.1199 no . 1_556
H16A H21 3.4679 no . 1_556
H16A H26A 3.5823 no . 1_556
H16A H26B 3.5316 no . 1_556
H16A H37A 3.2597 no . 1_556
H16A H37B 3.2934 no . 1_556
H16A H73A 3.0587 no . 5_766
H16A H78B 2.9968 no . 5_766
H16B C20 3.2116 no . 1_556
H16B C21 3.1214 no . 1_556
H16B H20 2.8046 no . 1_556
H16B H21 2.6822 no . 1_556
H16B H26A 3.0237 no . 5_765
H16B H72 3.5462 no . .
H16C C26 3.2312 no . 5_765
H16C C73 3.4129 no . 5_766
H16C H20 3.1324 no . 5_765
H16C H25B 3.2405 no . 5_765
H16C H26A 2.3136 no . 5_765
H16C H26C 3.4425 no . 5_765
H16C H73A 2.7997 no . 5_766
H16C H73B 3.1538 no . 5_766
H17A C73 3.5472 no . 5_766
H17A H37A 3.4929 no . 1_556
H17A H73A 2.6606 no . 5_766
H17A H74B 3.3951 no . 5_766
H17A H77B 2.9440 no . 5_766
H17B C25 3.5419 no . 5_765
H17B C73 3.2328 no . 5_766
H17B H25B 2.8577 no . 5_765
H17B H25C 3.3316 no . 5_765
H17B H73A 2.6428 no . 5_766
H17B H73B 3.0767 no . 5_766
H17B H74B 3.1500 no . 5_766
H17C H56B 3.4344 no . 4_565
H17C H56C 3.5363 no . 4_565
H20 C16 3.3758 no . 1_554
H20 C72 3.4014 no . 1_554
H20 C73 3.2550 no . 1_554
H20 H16A 3.1199 no . 1_554
H20 H16B 2.8046 no . 1_554
H20 H16C 3.1324 no . 5_765
H20 H61 3.4681 no . .
H20 H73A 3.5684 no . 1_554
H20 H73B 2.4758 no . 1_554
H20 H72 3.1710 no . 1_554
H21 C6 3.5125 no . 1_554
H21 C16 3.4607 no . 1_554
H21 C72 3.3651 no . 1_554
H21 H3 2.8961 no . 1_554
H21 H13A 3.2973 no . 1_554
H21 H16A 3.4679 no . 1_554
H21 H16B 2.6822 no . 1_554
H21 H54B 3.3201 no . 1_554
H21 H54C 3.2086 no . 1_554
H21 H73B 3.5601 no . 1_554
H21 H72 2.5850 no . 1_554
H22 C7 3.5426 no . 1_554
H22 C8 3.1298 no . 1_554
H22 C9 3.3369 no . 1_554
H22 C13 3.4139 no . 1_554
H22 H8 3.2417 no . 1_554
H22 H9 3.5768 no . 1_554
H22 H13A 3.2112 no . 1_554
H22 H13B 2.7966 no . 1_554
H22 H54C 3.5280 no . 1_554
H24 C26 3.3032 no . 5_765
H24 H25C 3.2721 no . 5_765
H24 H26C 2.3400 no . 5_765
H25A C60 2.9885 no . .
H25A C61 3.0396 no . .
H25A H26C 3.3480 no . 5_765
H25A H60 2.9800 no . .
H25A H61 3.0502 no . .
H25A H78A 3.2414 no . .
H25A H71 3.1187 no . .
H25B C60 3.3356 no . .
H25B C61 3.4176 no . .
H25B C73 3.4112 no . 1_554
H25B H16C 3.2405 no . 5_765
H25B H17B 2.8577 no . 5_765
H25B H60 2.9112 no . .
H25B H61 3.0659 no . .
H25B H73A 3.5627 no . 1_554
H25B H73B 2.5175 no . 1_554
H25C C26 3.2669 no . 5_765
H25C C35 3.4196 no . 5_765
H25C H15 3.4559 no . 5_765
H25C H17B 3.3316 no . 5_765
H25C H24 3.2721 no . 5_765
H25C H26B 3.0876 no . 5_765
H25C H26C 2.6957 no . 5_765
H25C H78A 3.1025 no . .
H25C H35 3.0079 no . 5_765
H26A C16 3.0426 no . 5_765
H26A H15 3.3036 no . 5_765
H26A H16A 3.5823 no . 1_554
H26A H16B 3.0237 no . 5_765
H26A H16C 2.3136 no . 5_765
H26A H78B 3.3866 no . 5_765
H26B C71 3.4529 no . 5_765
H26B C78 2.9928 no . 5_765
H26B H16A 3.5316 no . 1_554
H26B H25C 3.0876 no . 5_765
H26B H78A 2.8303 no . 5_765
H26B H78B 2.4115 no . 5_765
H26B H71 3.5183 no . 5_765
H26C C24 3.0164 no . 5_765
H26C C25 3.1743 no . 5_765
H26C C26 3.3778 no . 5_765
H26C H15 3.3363 no . 5_765
H26C H16C 3.4425 no . 5_765
H26C H24 2.3400 no . 5_765
H26C H25A 3.3480 no . 5_765
H26C H25C 2.6957 no . 5_765
H26C H26C 2.8490 no . 5_765
H26C H78A 3.5897 no . 5_765
H26C H78B 3.5838 no . 5_765
H26C H71 3.4969 no . 5_765
H28A H13B 3.5651 no . 1_554
H28A H62 3.5587 no . .
H28B C62 3.2074 no . .
H28B C69 3.2883 no . .
H28B H62 2.2968 no . .
H28B H68B 3.3171 no . .
H28B H69B 2.3348 no . .
H28C H68A 3.5620 no . 4_565
H28C H69B 3.0342 no . .
H29A C8 3.2425 no . 1_554
H29A C9 3.2414 no . 1_554
H29A H8 2.8815 no . 1_554
H29A H9 2.8892 no . 1_554
H29A H53B 3.5938 no . 4_564
H29B C68 3.1981 no . 4_565
H29B H48 3.4208 no . 4_564
H29B H49 3.5539 no . 4_564
H29B H68A 3.3568 no . 4_565
H29B H68B 3.4664 no . 4_565
H29B H68C 2.3814 no . 4_565
H29C C9 3.4267 no . 1_554
H29C H9 2.8044 no . 1_554
H29C H49 3.4795 no . 4_564
H33B C56 3.4132 no . 4_565
H33B H56B 3.3704 no . 4_565
H33B H56C 2.6342 no . 4_565
H34A C66 2.9365 no . 5_765
H34A H66A 2.6192 no . 5_765
H34A H66B 2.8210 no . 5_765
H34A H66C 2.8716 no . 5_765
H34A H78A 3.5359 no . 5_765
H34B C66 3.3274 no . 5_765
H34B C77 3.3875 no . 5_765
H34B C78 3.5869 no . 5_765
H34B H66A 3.4603 no . 5_765
H34B H66B 2.8501 no . 5_765
H34B H66C 3.1495 no . 5_765
H34B H77A 2.5242 no . 5_765
H34B H78A 3.0440 no . 5_765
H37A C77 2.9978 no . 5_765
H37A C78 2.9153 no . 5_765
H37A H10 2.8247 no . 1_554
H37A H16A 3.2597 no . 1_554
H37A H17A 3.4929 no . 1_554
H37A H77A 2.7675 no . 5_765
H37A H77B 2.8128 no . 5_765
H37A H78A 3.0141 no . 5_765
H37A H78B 2.3320 no . 5_765
H37B C9 3.1548 no . 1_554
H37B C10 2.9200 no . 1_554
H37B H9 2.8797 no . 1_554
H37B H10 2.3969 no . 1_554
H37B H16A 3.2934 no . 1_554
H37B H78B 3.5699 no . 5_765
H38A C9 3.4922 no . 1_554
H38A C10 3.5834 no . 1_554
H38A C49 3.5401 no . 4_564
H38A C50 2.9882 no . 4_564
H38A C56 3.5439 no . 4_564
H38A H9 2.8081 no . 1_554
H38A H10 2.9812 no . 1_554
H38A H49 3.5075 no . 4_564
H38A H50 2.4869 no . 4_564
H38A H56A 2.8558 no . 4_564
H38A H56B 3.4942 no . 4_564
H38B H50 3.4759 no . 4_564
H38B H77A 3.2262 no . 5_765
H43 F1 2.7371 no . 2_655
H43 C7 3.2276 no . 2_655
H43 C8 2.8331 no . 2_655
H43 C9 3.0466 no . 2_655
H43 C14 3.5896 no . 2_655
H43 H8 3.0084 no . 2_655
H43 H9 3.3441 no . 2_655
H43 H14A 3.4882 no . 2_655
H43 H14B 2.9795 no . 2_655
H43 H32 2.8107 no . 2_655
H44 F1 2.2498 no . 2_655
H44 C31 3.4173 no . 2_655
H44 C32 3.3033 no . 2_655
H44 H14B 2.9534 no . 2_655
H44 H49 3.0224 no . 1_554
H44 H31 2.8363 no . 2_655
H44 H32 2.6133 no . 2_655
H48 C61 3.3347 no . 1_556
H48 C62 3.1178 no . 1_556
H48 C63 3.5075 no . 1_556
H48 C68 3.4692 no . 1_556
H48 H29B 3.4208 no . 2_656
H48 H62 3.2495 no . 1_556
H48 H68B 3.1006 no . 1_556
H48 H68C 3.0098 no . 1_556
H49 C31 3.2487 no . 2_656
H49 C58 3.4516 no . 1_556
H49 C59 3.4144 no . 1_556
H49 C65 3.1064 no . 1_556
H49 H29B 3.5539 no . 2_656
H49 H29C 3.4795 no . 2_656
H49 H38A 3.5075 no . 2_656
H49 H44 3.0224 no . 1_556
H49 H65A 2.7073 no . 1_556
H49 H65B 2.6780 no . 1_556
H49 H68C 3.4931 no . 1_556
H49 H31 2.5648 no . 2_656
H50 C31 3.3497 no . 2_656
H50 C38 3.2155 no . 2_656
H50 C65 3.2959 no . 1_556
H50 H9 3.5573 no . 2_655
H50 H38A 2.4869 no . 2_656
H50 H38B 3.4759 no . 2_656
H50 H65A 3.1721 no . 1_556
H50 H65B 2.6282 no . 1_556
H50 H31 3.1998 no . 2_656
H53A C8 3.2657 no . 2_655
H53A C14 3.1764 no . 2_655
H53A H8 2.3619 no . 2_655
H53A H13B 3.5550 no . 2_655
H53A H14A 2.2107 no . 2_655
H53A H14B 3.5352 no . 2_655
H53B H8 3.3309 no . 2_655
H53B H29A 3.5938 no . 2_656
H53C H14A 3.2958 no . 2_655
H54A C61 3.2104 no . 1_556
H54A C62 3.2465 no . 1_556
H54A H61 2.8362 no . 1_556
H54A H62 2.8653 no . 1_556
H54B C61 3.3900 no . 1_556
H54B H21 3.3201 no . 1_556
H54B H61 2.7840 no . 1_556
H54C C13 3.1415 no . .
H54C H3 3.4968 no . .
H54C H13A 2.3400 no . .
H54C H13B 3.3083 no . .
H54C H13C 3.3806 no . .
H54C H21 3.2086 no . 1_556
H54C H22 3.5280 no . 1_556
H56A H9 3.5764 no . 2_655
H56A H10 3.1697 no . 2_655
H56A H38A 2.8558 no . 2_656
H56B C9 2.8183 no . 2_655
H56B C10 2.7766 no . 2_655
H56B C11 3.5109 no . 2_655
H56B H9 2.8054 no . 2_655
H56B H10 2.7583 no . 2_655
H56B H17C 3.4344 no . 2_655
H56B H33B 3.3704 no . 2_655
H56B H38A 3.4942 no . 2_656
H56B H32 3.4317 no . 2_655
H56C C33 3.4788 no . 2_655
H56C H17C 3.5363 no . 2_655
H56C H33B 2.6342 no . 2_655
H56C H32 3.3583 no . 2_655
H57B H65B 3.4352 no . 1_556
H60 C25 3.3834 no . .
H60 C73 3.5672 no . 1_554
H60 C74 2.9844 no . 1_554
H60 H25A 2.9800 no . .
H60 H25B 2.9112 no . .
H60 H73B 3.0869 no . 1_554
H60 H74A 2.2985 no . 1_554
H60 H74B 2.9273 no . 1_554
H61 C18 3.5787 no . .
H61 C19 3.2821 no . .
H61 C20 3.1533 no . .
H61 C21 3.3563 no . .
H61 C25 3.4448 no . .
H61 C54 3.2573 no . 1_554
H61 H4 3.3912 no . .
H61 H20 3.4681 no . .
H61 H25A 3.0502 no . .
H61 H25B 3.0659 no . .
H61 H54A 2.8362 no . 1_554
H61 H54B 2.7840 no . 1_554
H61 H73B 2.9194 no . 1_554
H61 H74A 2.8950 no . 1_554
H62 C28 3.2398 no . .
H62 H4 3.0130 no . .
H62 H28A 3.5587 no . .
H62 H28B 2.2968 no . .
H62 H48 3.2495 no . 1_554
H62 H54A 2.8653 no . 1_554
H65A C31 3.5035 no . 2_655
H65A C32 3.4355 no . 2_655
H65A C49 3.3964 no . 1_554
H65A H49 2.7073 no . 1_554
H65A H50 3.1721 no . 1_554
H65A H31 3.3962 no . 2_655
H65A H32 3.2942 no . 2_655
H65B C49 2.9505 no . 1_554
H65B C50 2.9285 no . 1_554
H65B H49 2.6780 no . 1_554
H65B H50 2.6282 no . 1_554
H65B H57B 3.4352 no . 1_554
H66A C34 3.4669 no . 5_765
H66A H34A 2.6192 no . 5_765
H66A H34B 3.4603 no . 5_765
H66A H74B 3.4264 no . 1_554
H66B C34 3.2922 no . 5_765
H66B H34A 2.8210 no . 5_765
H66B H34B 2.8501 no . 5_765
H66C C34 3.4578 no . 5_765
H66C H34A 2.8716 no . 5_765
H66C H34B 3.1495 no . 5_765
H67 C14 3.5648 no . 2_655
H67 H14A 3.2973 no . 2_655
H67 H14B 3.1107 no . 2_655
H68A C14 3.0919 no . 2_655
H68A H14A 3.2731 no . 2_655
H68A H14B 2.8892 no . 2_655
H68A H14C 2.6292 no . 2_655
H68A H28C 3.5620 no . 2_655
H68A H29B 3.3568 no . 2_655
H68B H28B 3.3171 no . .
H68B H29B 3.4664 no . 2_655
H68B H48 3.1006 no . 1_554
H68C F1 3.5334 no . 2_655
H68C C14 3.6000 no . 2_655
H68C C29 3.3567 no . 2_655
H68C H14B 2.9609 no . 2_655
H68C H14C 3.4215 no . 2_655
H68C H29B 2.3814 no . 2_655
H68C H48 3.0098 no . 1_554
H68C H49 3.4931 no . 1_554
H69A C3 3.2450 no . .
H69A C4 3.1966 no . .
H69A C13 3.2382 no . .
H69A H3 3.0347 no . .
H69A H4 2.9243 no . .
H69A H12 3.1632 no . .
H69A H13A 2.7471 no . .
H69A H13C 2.9954 no . .
H69B C28 3.0909 no . .
H69B H4 3.4638 no . .
H69B H12 3.3078 no . .
H69B H13C 3.3182 no . .
H69B H28B 2.3348 no . .
H69B H28C 3.0342 no . .
H69C C13 3.3392 no . .
H69C H13A 3.1971 no . .
H69C H13C 2.6566 no . .
H73A C16 3.2986 no . 5_766
H73A C17 3.0546 no . 5_766
H73A H16A 3.0587 no . 5_766
H73A H16C 2.7997 no . 5_766
H73A H17A 2.6606 no . 5_766
H73A H17B 2.6428 no . 5_766
H73A H20 3.5684 no . 1_556
H73A H25B 3.5627 no . 1_556
H73B C20 3.0414 no . 1_556
H73B C25 3.4658 no . 1_556
H73B H16C 3.1538 no . 5_766
H73B H17B 3.0767 no . 5_766
H73B H20 2.4758 no . 1_556
H73B H21 3.5601 no . 1_556
H73B H25B 2.5175 no . 1_556
H73B H60 3.0869 no . 1_556
H73B H61 2.9194 no . 1_556
H74A C60 2.8822 no . 1_556
H74A C61 3.1648 no . 1_556
H74A H60 2.2985 no . 1_556
H74A H61 2.8950 no . 1_556
H74B H17A 3.3951 no . 5_766
H74B H17B 3.1500 no . 5_766
H74B H60 2.9273 no . 1_556
H74B H66A 3.4264 no . 1_556
H77A C34 3.4437 no . 5_765
H77A C37 3.5667 no . 5_765
H77A H34B 2.5242 no . 5_765
H77A H37A 2.7675 no . 5_765
H77A H38B 3.2262 no . 5_765
H77B H17A 2.9440 no . 5_766
H77B H37A 2.8128 no . 5_765
H78A C34 3.5317 no . 5_765
H78A C35 3.4398 no . 5_765
H78A C36 3.4720 no . 5_765
H78A H25A 3.2414 no . .
H78A H25C 3.1025 no . .
H78A H26B 2.8303 no . 5_765
H78A H26C 3.5897 no . 5_765
H78A H34A 3.5359 no . 5_765
H78A H34B 3.0440 no . 5_765
H78A H37A 3.0141 no . 5_765
H78B C26 3.2505 no . 5_765
H78B C36 3.4085 no . 5_765
H78B C37 3.1754 no . 5_765
H78B H16A 2.9968 no . 5_766
H78B H26A 3.3866 no . 5_765
H78B H26B 2.4115 no . 5_765
H78B H26C 3.5838 no . 5_765
H78B H37A 2.3320 no . 5_765
H78B H37B 3.5699 no . 5_765
H31 C49 3.1654 no . 4_564
H31 C50 3.4893 no . 4_564
H31 H44 2.8363 no . 4_565
H31 H49 2.5648 no . 4_564
H31 H50 3.1998 no . 4_564
H31 H65A 3.3962 no . 4_565
H32 C43 3.0648 no . 4_565
H32 C44 2.9682 no . 4_565
H32 H43 2.8107 no . 4_565
H32 H44 2.6133 no . 4_565
H32 H56B 3.4317 no . 4_565
H32 H56C 3.3583 no . 4_565
H32 H65A 3.2942 no . 4_565
H35 H25C 3.0079 no . 5_765
H71 C3 3.1704 no . .
H71 C4 3.1984 no . .
H71 H3 2.8163 no . .
H71 H4 2.8961 no . .
H71 H25A 3.1187 no . .
H71 H26B 3.5183 no . 5_765
H71 H26C 3.4969 no . 5_765
H72 C20 3.5315 no . 1_556
H72 C21 3.2417 no . 1_556
H72 H3 2.7639 no . .
H72 H16B 3.5462 no . .
H72 H20 3.1710 no . 1_556
H72 H21 2.5850 no . 1_556

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

#==============================================================================
# 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
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 1000750'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3

# start Validation Reply Form
_vrf_PLAT973_3                   
;
PROBLEM: Check Calcd Positive Residual Density on    Ir21       2.71 eA-3  
RESPONSE: Absorption effects - see _refine_special_details
;
# end Validation Reply Form

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

_chemical_formula_sum            'C34 H55.82 Cl0.18 F2 Ir2 N4'
_chemical_formula_moiety         'C17 H27.82 Cl0.18 F Ir N2, C17 H28 F Ir N2'
_chemical_formula_weight         949.48
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.057(4)
_cell_length_b                   12.486(5)
_cell_length_c                   14.296(7)
_cell_angle_alpha                101.386(13)
_cell_angle_beta                 96.141(10)
_cell_angle_gamma                90.280(15)
_cell_volume                     1749.1(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4895
_cell_measurement_theta_min      1.98
_cell_measurement_theta_max      25.35
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             925.76
_exptl_absorpt_coefficient_mu    7.674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_T_max  0.926

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

_diffrn_ambient_temperature      173
_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            10997
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_theta_min         1.664
_diffrn_reflns_theta_max         25.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_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).

   All crystals tried were thin platelets, which when combined with the
   electron-rich iridiums has led to slight errors in the absorption model, 
   and resulting excess of electron density on the iridiums.

   One of the two molecules in the asymmetric unit showed substitutional
   disorder in one methyl group, with a chlorine replacing hydrogen, with an
   occupancy ratio of 0.18:0.82.  The chlorine was refined with isotropic
   thermal parameters, and with distance and angle restraints.
;
_reflns_number_total             6045
_reflns_number_gt                4463
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0717
_refine_ls_wR_factor_ref         0.1952
_refine_ls_number_restraints     8
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6045
_refine_ls_number_parameters     393
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0785P)²+23.6080P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         3.07
_refine_diff_density_min         -2.61
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0030(4)

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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.51288(6) 0.31175(5) 0.25102(4) 0.0337(2) Uani 1 2 0 d . . .
Ir21 Ir 0.90563(6) 0.81390(5) 0.25446(4) 0.0321(2) Uani 1 2 0 d . . .
Cl1 Cl 1.222(3) 0.8090(13) 0.2500(19) 0.055(10) Uiso 0.182(18) 2 0 d . . .
F1 F 0.3610(10) 0.4044(8) 0.2953(8) 0.051(3) Uani 1 2 0 d . . .
F21 F 1.0699(10) 0.9094(8) 0.3036(7) 0.050(3) Uani 1 2 0 d . . .
N2 N 0.3463(13) 0.1172(11) 0.2808(9) 0.036(3) Uani 1 2 0 d . . .
N5 N 0.4797(14) 0.1812(10) 0.4068(9) 0.036(3) Uani 1 2 0 d . . .
N22 N 1.0827(13) 0.6162(11) 0.2791(9) 0.035(3) Uani 1 2 0 d . . .
N25 N 0.9883(13) 0.6803(10) 0.4067(9) 0.033(3) Uani 1 2 0 d . . .
C1 C 0.4444(16) 0.1947(12) 0.3164(11) 0.034(4) Uani 1 2 0 d . . .
C3 C 0.3213(17) 0.0612(12) 0.3513(11) 0.037(4) Uani 1 2 0 d . . .
C4 C 0.4069(15) 0.0978(12) 0.4297(11) 0.032(3) Uani 1 2 0 d . . .
C6 C 0.2685(17) 0.1058(13) 0.1845(13) 0.044(4) Uani 1 2 0 d . . .
C7 C 0.1352(19) 0.1588(16) 0.1972(14) 0.053(5) Uani 1 2 0 d . . .
C8 C 0.255(2) -0.0180(15) 0.1394(12) 0.059(6) Uani 1 2 0 d . . .
C9 C 0.5822(16) 0.2511(13) 0.4749(12) 0.037(4) Uani 1 2 0 d . . .
C10 C 0.514(2) 0.3447(13) 0.5348(13) 0.049(5) Uani 1 2 0 d . . .
C11 C 0.6636(17) 0.1857(14) 0.5367(13) 0.046(4) Uani 1 2 0 d . . .
C12 C 0.7042(18) 0.2448(13) 0.2427(12) 0.042(4) Uani 1 2 0 d . . .
C13 C 0.8213(12) 0.3199(9) 0.2487(8) 0.011(2) Uani 1 2 0 d . . .
C14 C 0.7668(17) 0.4435(14) 0.2781(14) 0.048(4) Uani 1 2 0 d . . .
C15 C 0.620(2) 0.4571(15) 0.2452(13) 0.051(5) Uani 1 2 0 d . . .
C16 C 0.556(2) 0.4203(12) 0.1557(12) 0.046(4) Uani 1 2 0 d . . .
C17 C 0.629(2) 0.3656(15) 0.0723(13) 0.055(5) Uani 1 2 0 d . . .
C18 C 0.629(2) 0.2418(15) 0.0625(12) 0.055(5) Uani 1 2 0 d . . .
C19 C 0.6190(19) 0.2033(14) 0.1537(13) 0.047(4) Uani 1 2 0 d . . .
C21 C 0.9940(16) 0.6950(12) 0.3164(11) 0.034(4) Uani 1 2 0 d . . .
C23 C 1.1301(15) 0.5578(13) 0.3469(12) 0.036(4) Uani 1 2 0 d . . .
C24 C 1.0708(16) 0.5966(13) 0.4269(12) 0.038(4) Uani 1 2 0 d . . .
C26 C 1.1245(17) 0.6038(12) 0.1829(13) 0.046(4) Uani 1 2 0 d . . .
C27 C 1.126(2) 0.4929(14) 0.1283(12) 0.050(5) Uani 1 2 0 d . . .
C28 C 1.262(2) 0.6682(14) 0.1945(14) 0.059(5) Uani 0.818(18) 2 0 d . . .
C29 C 0.9102(17) 0.7492(13) 0.4780(11) 0.038(4) Uani 1 2 0 d . . .
C30 C 0.8501(17) 0.6827(14) 0.5383(12) 0.045(4) Uani 1 2 0 d . . .
C31 C 1.0006(17) 0.8440(15) 0.5349(12) 0.048(4) Uani 1 2 0 d . . .
C32 C 0.7779(17) 0.7025(14) 0.1573(12) 0.041(4) Uani 1 2 0 d . . .
C33 C 0.749(2) 0.7396(17) 0.0612(14) 0.065(6) Uani 1 2 0 d . . .
C34 C 0.744(2) 0.8661(14) 0.0731(14) 0.059(5) Uani 1 2 0 d . . .
C35 C 0.8355(18) 0.9231(13) 0.1571(13) 0.043(4) Uani 1 2 0 d . . .
C36 C 0.7937(18) 0.9573(14) 0.2470(13) 0.047(4) Uani 1 2 0 d . . .
C37 C 0.653(2) 0.9405(15) 0.2727(16) 0.061(5) Uani 1 2 0 d . . .
C38 C 0.6062(14) 0.8240(11) 0.2456(11) 0.030(3) Uani 1 2 0 d . . .
C39 C 0.7150(18) 0.7418(12) 0.2418(12) 0.041(4) Uani 1 2 0 d . . .
H3 H 0.25421 0.00571 0.34522 0.0439 Uiso 1 2 0 calc R . .
H4 H 0.41555 0.07204 0.48823 0.0379 Uiso 1 2 0 calc R . .
H6 H 0.31845 0.14387 0.14313 0.0522 Uiso 1 2 0 calc R . .
H7A H 0.14984 0.23375 0.23378 0.0636 Uiso 1 2 0 calc R . .
H7B H 0.08231 0.11696 0.23209 0.0636 Uiso 1 2 0 calc R . .
H7C H 0.08708 0.1599 0.13414 0.0636 Uiso 1 2 0 calc R . .
H8A H 0.19831 -0.05429 0.17624 0.0714 Uiso 1 2 0 calc R . .
H8B H 0.34345 -0.0501 0.14065 0.0714 Uiso 1 2 0 calc R . .
H8C H 0.21368 -0.02772 0.07284 0.0714 Uiso 1 2 0 calc R . .
H9 H 0.64396 0.28297 0.43657 0.0446 Uiso 1 2 0 calc R . .
H10A H 0.45227 0.31519 0.57278 0.0590 Uiso 1 2 0 calc R . .
H10B H 0.46345 0.38659 0.49235 0.0590 Uiso 1 2 0 calc R . .
H10C H 0.58127 0.39257 0.57797 0.0590 Uiso 1 2 0 calc R . .
H11A H 0.7018 0.12371 0.49582 0.0552 Uiso 1 2 0 calc R . .
H11B H 0.60619 0.1586 0.57866 0.0552 Uiso 1 2 0 calc R . .
H11C H 0.73599 0.2321 0.57595 0.0552 Uiso 1 2 0 calc R . .
H12 H 0.68393 0.22275 0.29959 0.0505 Uiso 1 2 0 calc R . .
H13A H 0.85803 0.30966 0.18605 0.0138 Uiso 1 2 0 calc R . .
H13B H 0.89257 0.30577 0.2978 0.0138 Uiso 1 2 0 calc R . .
H14A H 0.78105 0.46656 0.34889 0.0574 Uiso 1 2 0 calc R . .
H14B H 0.82131 0.49334 0.25075 0.0574 Uiso 1 2 0 calc R . .
H15 H 0.56787 0.49525 0.29195 0.0611 Uiso 1 2 0 calc R . .
H16 H 0.46186 0.42918 0.14517 0.0550 Uiso 1 2 0 calc R . .
H17A H 0.72243 0.39415 0.08208 0.0665 Uiso 1 2 0 calc R . .
H17B H 0.58557 0.384 0.01213 0.0665 Uiso 1 2 0 calc R . .
H18A H 0.55227 0.2097 0.01556 0.0660 Uiso 1 2 0 calc R . .
H18B H 0.7117 0.21392 0.03609 0.0660 Uiso 1 2 0 calc R . .
H19 H 0.55337 0.14838 0.15399 0.0562 Uiso 1 2 0 calc R . .
H23 H 1.1927 0.50082 0.33913 0.0428 Uiso 1 2 0 calc R . .
H24 H 1.08302 0.57153 0.48571 0.0462 Uiso 1 2 0 calc R . .
H26 H 1.05856 0.64369 0.14589 0.0548 Uiso 1 2 0 calc R . .
H27A H 1.03575 0.46009 0.11935 0.0598 Uiso 1 2 0 calc R . .
H27B H 1.18728 0.44985 0.16321 0.0598 Uiso 1 2 0 calc R . .
H27C H 1.15624 0.49394 0.06556 0.0598 Uiso 1 2 0 calc R . .
H29 H 0.83532 0.78104 0.4413 0.0459 Uiso 1 2 0 calc R . .
H30A H 0.92131 0.65408 0.57815 0.0535 Uiso 1 2 0 calc R . .
H30B H 0.79733 0.62181 0.49711 0.0535 Uiso 1 2 0 calc R . .
H30C H 0.79202 0.72834 0.57974 0.0535 Uiso 1 2 0 calc R . .
H31A H 1.07688 0.81509 0.56982 0.0576 Uiso 1 2 0 calc R . .
H31B H 0.94972 0.8913 0.58067 0.0576 Uiso 1 2 0 calc R . .
H31C H 1.03305 0.88637 0.49068 0.0576 Uiso 1 2 0 calc R . .
H32 H 0.84361 0.64862 0.1609 0.0496 Uiso 1 2 0 calc R . .
H33A H 0.66226 0.70681 0.02862 0.0784 Uiso 1 2 0 calc R . .
H33B H 0.81928 0.71214 0.01976 0.0784 Uiso 1 2 0 calc R . .
H34A H 0.76935 0.88737 0.01413 0.0710 Uiso 1 2 0 calc R . .
H34B H 0.65135 0.88949 0.08122 0.0710 Uiso 1 2 0 calc R . .
H35 H 0.92601 0.93645 0.14856 0.0515 Uiso 1 2 0 calc R . .
H36 H 0.85786 0.99433 0.29669 0.0562 Uiso 1 2 0 calc R . .
H37A H 0.65204 0.96594 0.34275 0.0726 Uiso 1 2 0 calc R . .
H37B H 0.59084 0.9855 0.23965 0.0726 Uiso 1 2 0 calc R . .
H38A H 0.55326 0.81264 0.1818 0.0356 Uiso 1 2 0 calc R . .
H38B H 0.54571 0.8099 0.29231 0.0356 Uiso 1 2 0 calc R . .
H39 H 0.74308 0.71468 0.29812 0.0495 Uiso 1 2 0 calc R . .
H28D H 1.29555 0.6658 0.13139 0.0707 Uiso 0.182(18) 2 0 calc R . .
H28E H 1.33056 0.63774 0.23648 0.0707 Uiso 0.182(18) 2 0 calc R . .
H28A H 1.29273 0.66504 0.13115 0.0707 Uiso 0.818(18) 2 0 calc R . .
H28B H 1.32884 0.63505 0.23452 0.0707 Uiso 0.818(18) 2 0 calc R . .
H28C H 1.25122 0.74464 0.22504 0.0707 Uiso 0.818(18) 2 0 calc R . .
C28A C 1.262(2) 0.6682(14) 0.1945(14) 0.059(5) Uiso 0.182(18) 2 0 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    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_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 F1 2.002(10) yes . .
Ir1 C1 2.038(17) yes . .
Ir1 C12 2.108(18) yes . .
Ir1 C15 2.13(2) yes . .
Ir1 C16 2.175(18) yes . .
Ir1 C19 2.120(18) yes . .
Ir21 F21 2.012(9) yes . .
Ir21 C21 2.035(16) yes . .
Ir21 C32 2.086(15) yes . .
Ir21 C35 2.201(19) yes . .
Ir21 C36 2.134(18) yes . .
Ir21 C39 2.089(17) yes . .
Cl1 F21 2.10(3) yes . .
Cl1 C28A 1.85(2) yes . .
N2 C1 1.363(19) yes . .
N2 C3 1.38(2) yes . .
N2 C6 1.49(2) yes . .
N5 C1 1.35(2) yes . .
N5 C4 1.38(2) yes . .
N5 C9 1.488(19) yes . .
N22 C21 1.40(2) yes . .
N22 C23 1.37(2) yes . .
N22 C26 1.46(2) yes . .
N25 C21 1.35(2) yes . .
N25 C24 1.39(2) yes . .
N25 C29 1.49(2) yes . .
C3 C4 1.34(2) yes . .
C6 C7 1.51(3) yes . .
C6 C8 1.55(2) yes . .
C9 C10 1.52(2) yes . .
C9 C11 1.50(2) yes . .
C12 C13 1.49(2) yes . .
C12 C19 1.46(2) yes . .
C13 C14 1.63(2) yes . .
C14 C15 1.52(3) yes . .
C15 C16 1.36(2) yes . .
C16 C17 1.52(3) yes . .
C17 C18 1.53(3) yes . .
C18 C19 1.49(3) yes . .
C23 C24 1.35(2) yes . .
C26 C27 1.45(2) yes . .
C26 C28 1.58(3) yes . .
C26 C28A 1.58(3) yes . .
C29 C30 1.48(3) yes . .
C29 C31 1.53(2) yes . .
C32 C33 1.53(3) yes . .
C32 C39 1.42(2) yes . .
C33 C34 1.56(3) yes . .
C34 C35 1.49(2) yes . .
C35 C36 1.38(3) yes . .
C36 C37 1.52(3) yes . .
C37 C38 1.49(2) yes . .
C38 C39 1.50(2) yes . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C6 H6 1.000 no . .
C7 H7A 0.980 no . .
C7 H7B 0.980 no . .
C7 H7C 0.980 no . .
C8 H8A 0.980 no . .
C8 H8B 0.980 no . .
C8 H8C 0.980 no . .
C9 H9 1.000 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 H12 0.950 no . .
C13 H13A 0.990 no . .
C13 H13B 0.990 no . .
C14 H14A 0.990 no . .
C14 H14B 0.990 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17A 0.990 no . .
C17 H17B 0.990 no . .
C18 H18A 0.990 no . .
C18 H18B 0.990 no . .
C19 H19 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C26 H26 1.000 no . .
C27 H27A 0.980 no . .
C27 H27B 0.980 no . .
C27 H27C 0.980 no . .
C28 H28A 0.980 no . .
C28 H28B 0.980 no . .
C28 H28C 0.980 no . .
C29 H29 1.000 no . .
C30 H30A 0.980 no . .
C30 H30B 0.980 no . .
C30 H30C 0.980 no . .
C31 H31A 0.980 no . .
C31 H31B 0.980 no . .
C31 H31C 0.980 no . .
C32 H32 0.950 no . .
C33 H33A 0.990 no . .
C33 H33B 0.990 no . .
C34 H34A 0.990 no . .
C34 H34B 0.990 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C37 H37A 0.990 no . .
C37 H37B 0.990 no . .
C38 H38A 0.990 no . .
C38 H38B 0.990 no . .
C39 H39 0.950 no . .
H28D C28A 0.990 no . .
H28E C28A 0.990 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
F1 Ir1 C1 88.4(5) yes . . .
F1 Ir1 C12 162.2(5) yes . . .
F1 Ir1 C15 88.5(6) yes . . .
F1 Ir1 C16 90.7(6) yes . . .
F1 Ir1 C19 157.0(6) yes . . .
C1 Ir1 C12 93.8(7) yes . . .
C1 Ir1 C15 155.1(6) yes . . .
C1 Ir1 C16 167.8(6) yes . . .
C1 Ir1 C19 95.5(7) yes . . .
C12 Ir1 C15 82.1(7) yes . . .
C12 Ir1 C16 90.8(7) yes . . .
C12 Ir1 C19 40.3(6) yes . . .
C15 Ir1 C16 36.9(6) yes . . .
C15 Ir1 C19 97.0(7) yes . . .
C16 Ir1 C19 80.7(7) yes . . .
F21 Ir21 C21 88.6(5) yes . . .
F21 Ir21 C32 157.5(6) yes . . .
F21 Ir21 C35 91.1(5) yes . . .
F21 Ir21 C36 89.0(5) yes . . .
F21 Ir21 C39 162.4(5) yes . . .
C21 Ir21 C32 93.0(6) yes . . .
C21 Ir21 C35 165.8(6) yes . . .
C21 Ir21 C36 157.0(7) yes . . .
C21 Ir21 C39 93.2(6) yes . . .
C32 Ir21 C35 81.9(6) yes . . .
C32 Ir21 C36 97.9(6) yes . . .
C32 Ir21 C39 39.9(7) yes . . .
C35 Ir21 C36 37.2(7) yes . . .
C35 Ir21 C39 91.4(7) yes . . .
C36 Ir21 C39 82.6(7) yes . . .
F21 Cl1 C28A 144.3(15) yes . . .
Ir21 F21 Cl1 102.0(7) yes . . .
C1 N2 C3 109.3(12) yes . . .
C1 N2 C6 124.3(14) yes . . .
C3 N2 C6 126.1(13) yes . . .
C1 N5 C4 112.3(12) yes . . .
C1 N5 C9 123.5(14) yes . . .
C4 N5 C9 124.1(13) yes . . .
C21 N22 C23 110.8(13) yes . . .
C21 N22 C26 123.8(13) yes . . .
C23 N22 C26 125.4(13) yes . . .
C21 N25 C24 111.3(13) yes . . .
C21 N25 C29 124.3(13) yes . . .
C24 N25 C29 124.2(13) yes . . .
Ir1 C1 N2 127.7(11) yes . . .
Ir1 C1 N5 127.6(11) yes . . .
N2 C1 N5 104.5(14) yes . . .
N2 C3 C4 108.9(14) yes . . .
N5 C4 C3 104.8(14) yes . . .
N2 C6 C7 108.3(14) yes . . .
N2 C6 C8 107.6(14) yes . . .
C7 C6 C8 112.9(15) yes . . .
N5 C9 C10 109.2(13) yes . . .
N5 C9 C11 111.4(13) yes . . .
C10 C9 C11 111.7(14) yes . . .
Ir1 C12 C13 118.6(10) yes . . .
Ir1 C12 C19 70.3(10) yes . . .
C13 C12 C19 123.2(16) yes . . .
C12 C13 C14 106.3(11) yes . . .
C13 C14 C15 115.1(13) yes . . .
Ir1 C15 C14 108.4(13) yes . . .
Ir1 C15 C16 73.5(11) yes . . .
C14 C15 C16 126.9(17) yes . . .
Ir1 C16 C15 69.6(11) yes . . .
Ir1 C16 C17 113.4(11) yes . . .
C15 C16 C17 122.1(18) yes . . .
C16 C17 C18 111.7(16) yes . . .
C17 C18 C19 114.6(14) yes . . .
Ir1 C19 C12 69.4(10) yes . . .
Ir1 C19 C18 112.6(12) yes . . .
C12 C19 C18 123.9(16) yes . . .
Ir21 C21 N22 128.7(12) yes . . .
Ir21 C21 N25 127.3(11) yes . . .
N22 C21 N25 103.9(13) yes . . .
N22 C23 C24 107.0(14) yes . . .
N25 C24 C23 107.0(15) yes . . .
N22 C26 C27 116.2(15) yes . . .
N22 C26 C28 106.4(13) yes . . .
N22 C26 C28A 106.4(13) yes . . .
C27 C26 C28 113.9(15) yes . . .
C27 C26 C28A 113.9(15) yes . . .
N25 C29 C30 111.2(13) yes . . .
N25 C29 C31 108.6(14) yes . . .
C30 C29 C31 114.0(13) yes . . .
Ir21 C32 C33 111.2(12) yes . . .
Ir21 C32 C39 70.2(9) yes . . .
C33 C32 C39 125.8(16) yes . . .
C32 C33 C34 112.8(14) yes . . .
C33 C34 C35 112.0(16) yes . . .
Ir21 C35 C34 112.5(12) yes . . .
Ir21 C35 C36 68.8(11) yes . . .
C34 C35 C36 122.6(17) yes . . .
Ir21 C36 C35 74.0(11) yes . . .
Ir21 C36 C37 109.4(13) yes . . .
C35 C36 C37 125.1(16) yes . . .
C36 C37 C38 112.6(15) yes . . .
C37 C38 C39 115.1(14) yes . . .
Ir21 C39 C32 69.9(10) yes . . .
Ir21 C39 C38 112.5(10) yes . . .
C32 C39 C38 122.9(15) yes . . .
Cl1 C28A C26 103.6(14) yes . . .
N2 C3 H3 125.531 no . . .
C4 C3 H3 125.524 no . . .
N5 C4 H4 127.582 no . . .
C3 C4 H4 127.579 no . . .
N2 C6 H6 109.309 no . . .
C7 C6 H6 109.312 no . . .
C8 C6 H6 109.314 no . . .
C6 C7 H7A 109.472 no . . .
C6 C7 H7B 109.467 no . . .
C6 C7 H7C 109.473 no . . .
H7A C7 H7B 109.466 no . . .
H7A C7 H7C 109.475 no . . .
H7B C7 H7C 109.473 no . . .
C6 C8 H8A 109.472 no . . .
C6 C8 H8B 109.471 no . . .
C6 C8 H8C 109.476 no . . .
H8A C8 H8B 109.468 no . . .
H8A C8 H8C 109.469 no . . .
H8B C8 H8C 109.471 no . . .
N5 C9 H9 108.143 no . . .
C10 C9 H9 108.141 no . . .
C11 C9 H9 108.140 no . . .
C9 C10 H10A 109.464 no . . .
C9 C10 H10B 109.474 no . . .
C9 C10 H10C 109.473 no . . .
H10A C10 H10B 109.474 no . . .
H10A C10 H10C 109.471 no . . .
H10B C10 H10C 109.471 no . . .
C9 C11 H11A 109.470 no . . .
C9 C11 H11B 109.467 no . . .
C9 C11 H11C 109.470 no . . .
H11A C11 H11B 109.474 no . . .
H11A C11 H11C 109.472 no . . .
H11B C11 H11C 109.474 no . . .
Ir1 C12 H12 81.383 no . . .
C13 C12 H12 118.405 no . . .
C19 C12 H12 118.412 no . . .
C12 C13 H13A 110.476 no . . .
C12 C13 H13B 110.484 no . . .
C14 C13 H13A 110.478 no . . .
C14 C13 H13B 110.475 no . . .
H13A C13 H13B 108.669 no . . .
C13 C14 H14A 108.501 no . . .
C13 C14 H14B 108.500 no . . .
C15 C14 H14A 108.494 no . . .
C15 C14 H14B 108.504 no . . .
H14A C14 H14B 107.501 no . . .
Ir1 C15 H15 88.042 no . . .
C14 C15 H15 116.548 no . . .
C16 C15 H15 116.540 no . . .
Ir1 C16 H16 87.068 no . . .
C15 C16 H16 118.938 no . . .
C17 C16 H16 118.934 no . . .
C16 C17 H17A 109.287 no . . .
C16 C17 H17B 109.289 no . . .
C18 C17 H17A 109.291 no . . .
C18 C17 H17B 109.294 no . . .
H17A C17 H17B 107.953 no . . .
C17 C18 H18A 108.620 no . . .
C17 C18 H18B 108.622 no . . .
C19 C18 H18A 108.622 no . . .
C19 C18 H18B 108.619 no . . .
H18A C18 H18B 107.576 no . . .
Ir1 C19 H19 88.072 no . . .
C12 C19 H19 118.034 no . . .
C18 C19 H19 118.042 no . . .
N22 C23 H23 126.505 no . . .
C24 C23 H23 126.511 no . . .
N25 C24 H24 126.492 no . . .
C23 C24 H24 126.496 no . . .
N22 C26 H26 106.561 no . . .
C27 C26 H26 106.568 no . . .
C28 C26 H26 106.565 no . . .
H26 C26 C28A 106.565 no . . .
C26 C27 H27A 109.471 no . . .
C26 C27 H27B 109.473 no . . .
C26 C27 H27C 109.466 no . . .
H27A C27 H27B 109.472 no . . .
H27A C27 H27C 109.471 no . . .
H27B C27 H27C 109.475 no . . .
C26 C28 H28A 109.470 no . . .
C26 C28 H28B 109.466 no . . .
C26 C28 H28C 109.469 no . . .
H28A C28 H28B 109.475 no . . .
H28A C28 H28C 109.477 no . . .
H28B C28 H28C 109.469 no . . .
N25 C29 H29 107.612 no . . .
C30 C29 H29 107.611 no . . .
C31 C29 H29 107.614 no . . .
C29 C30 H30A 109.473 no . . .
C29 C30 H30B 109.473 no . . .
C29 C30 H30C 109.466 no . . .
H30A C30 H30B 109.479 no . . .
H30A C30 H30C 109.466 no . . .
H30B C30 H30C 109.470 no . . .
C29 C31 H31A 109.475 no . . .
C29 C31 H31B 109.471 no . . .
C29 C31 H31C 109.473 no . . .
H31A C31 H31B 109.471 no . . .
H31A C31 H31C 109.468 no . . .
H31B C31 H31C 109.468 no . . .
Ir21 C32 H32 88.602 no . . .
C33 C32 H32 117.108 no . . .
C39 C32 H32 117.094 no . . .
C32 C33 H33A 109.028 no . . .
C32 C33 H33B 109.029 no . . .
C34 C33 H33A 109.031 no . . .
C34 C33 H33B 109.025 no . . .
H33A C33 H33B 107.799 no . . .
C33 C34 H34A 109.219 no . . .
C33 C34 H34B 109.213 no . . .
C35 C34 H34A 109.224 no . . .
C35 C34 H34B 109.218 no . . .
H34A C34 H34B 107.914 no . . .
Ir21 C35 H35 88.735 no . . .
C34 C35 H35 118.708 no . . .
C36 C35 H35 118.724 no . . .
Ir21 C36 H36 86.455 no . . .
C35 C36 H36 117.431 no . . .
C37 C36 H36 117.434 no . . .
C36 C37 H37A 109.070 no . . .
C36 C37 H37B 109.067 no . . .
C38 C37 H37A 109.067 no . . .
C38 C37 H37B 109.067 no . . .
H37A C37 H37B 107.826 no . . .
C37 C38 H38A 108.490 no . . .
C37 C38 H38B 108.488 no . . .
C39 C38 H38A 108.497 no . . .
C39 C38 H38B 108.496 no . . .
H38A C38 H38B 107.509 no . . .
Ir21 C39 H39 87.604 no . . .
C32 C39 H39 118.556 no . . .
C38 C39 H39 118.556 no . . .
Cl1 C28A H28D 111.046 no . . .
Cl1 C28A H28E 111.042 no . . .
C26 C28A H28D 111.043 no . . .
C26 C28A H28E 111.033 no . . .
H28D C28A H28E 109.035 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
F1 Ir1 C1 N2 83.6(12) no . . . .
F1 Ir1 C1 N5 -91.5(12) no . . . .
F1 Ir1 C15 C14 142.7(9) no . . . .
F1 Ir1 C15 C16 -93.2(8) no . . . .
F1 Ir1 C16 C15 86.5(7) no . . . .
F1 Ir1 C16 C17 -156.2(10) no . . . .
F1 Ir1 C19 C12 171.7(10) no . . . .
F1 Ir1 C19 C18 52(2) no . . . .
C1 Ir1 C12 C13 -148.1(11) no . . . .
C1 Ir1 C12 C19 94.0(7) no . . . .
C12 Ir1 C1 N2 -114.0(12) no . . . .
C12 Ir1 C1 N5 70.9(12) no . . . .
C1 Ir1 C15 C14 60(2) no . . . .
C1 Ir1 C15 C16 -176.1(11) no . . . .
C15 Ir1 C1 N2 166.6(13) no . . . .
C15 Ir1 C1 N5 -9(2) no . . . .
C1 Ir1 C19 C12 -89.4(7) no . . . .
C1 Ir1 C19 C18 151.3(10) no . . . .
C19 Ir1 C1 N2 -73.6(13) no . . . .
C19 Ir1 C1 N5 111.3(12) no . . . .
C12 Ir1 C15 C14 -22.2(9) no . . . .
C12 Ir1 C15 C16 101.9(8) no . . . .
C15 Ir1 C12 C13 7.2(11) no . . . .
C15 Ir1 C12 C19 -110.6(8) no . . . .
C12 Ir1 C16 C15 -75.8(8) no . . . .
C12 Ir1 C16 C17 41.5(11) no . . . .
C16 Ir1 C12 C13 43.2(11) no . . . .
C16 Ir1 C12 C19 -74.7(7) no . . . .
C12 Ir1 C19 C12 0.0(8) no . . . .
C12 Ir1 C19 C18 -119.3(15) no . . . .
C19 Ir1 C12 C13 117.8(16) no . . . .
C19 Ir1 C12 C19 -0.0(8) no . . . .
C15 Ir1 C16 C15 0.0(9) no . . . .
C15 Ir1 C16 C17 117.2(17) no . . . .
C16 Ir1 C15 C14 -124.2(16) no . . . .
C16 Ir1 C15 C16 0.0(8) no . . . .
C15 Ir1 C19 C12 69.0(8) no . . . .
C15 Ir1 C19 C18 -50.3(11) no . . . .
C19 Ir1 C15 C14 -59.8(10) no . . . .
C19 Ir1 C15 C16 64.4(9) no . . . .
C16 Ir1 C19 C12 102.3(8) no . . . .
C16 Ir1 C19 C18 -17.0(10) no . . . .
C19 Ir1 C16 C15 -114.9(9) no . . . .
C19 Ir1 C16 C17 2.3(10) no . . . .
F21 Ir21 C21 N22 -85.5(11) no . . . .
F21 Ir21 C21 N25 88.6(12) no . . . .
C21 Ir21 F21 Cl1 53.8(6) no . . . .
F21 Ir21 C32 C33 -53(2) no . . . .
F21 Ir21 C32 C39 -175.1(10) no . . . .
C32 Ir21 F21 Cl1 -40.5(16) no . . . .
F21 Ir21 C35 C34 155.5(10) no . . . .
F21 Ir21 C35 C36 -86.8(7) no . . . .
C35 Ir21 F21 Cl1 -112.0(6) no . . . .
F21 Ir21 C36 C35 93.2(7) no . . . .
F21 Ir21 C36 C37 -144.5(9) no . . . .
C36 Ir21 F21 Cl1 -149.1(6) no . . . .
C21 Ir21 C32 C33 -146.8(10) no . . . .
C21 Ir21 C32 C39 91.4(7) no . . . .
C32 Ir21 C21 N22 72.1(12) no . . . .
C32 Ir21 C21 N25 -113.9(12) no . . . .
C21 Ir21 C36 C35 177.2(12) no . . . .
C21 Ir21 C36 C37 -60.5(19) no . . . .
C36 Ir21 C21 N22 -169.5(12) no . . . .
C36 Ir21 C21 N25 5(2) no . . . .
C21 Ir21 C39 C32 -90.8(7) no . . . .
C21 Ir21 C39 C38 150.8(10) no . . . .
C39 Ir21 C21 N22 112.0(12) no . . . .
C39 Ir21 C21 N25 -73.9(12) no . . . .
C32 Ir21 C35 C34 -3.0(10) no . . . .
C32 Ir21 C35 C36 114.7(8) no . . . .
C35 Ir21 C32 C33 19.9(9) no . . . .
C35 Ir21 C32 C39 -101.9(8) no . . . .
C32 Ir21 C36 C35 -65.3(8) no . . . .
C32 Ir21 C36 C37 57.0(10) no . . . .
C36 Ir21 C32 C33 53.5(11) no . . . .
C36 Ir21 C32 C39 -68.3(8) no . . . .
C32 Ir21 C39 C32 -0.0(8) no . . . .
C32 Ir21 C39 C38 -118.3(15) no . . . .
C39 Ir21 C32 C33 121.8(14) no . . . .
C39 Ir21 C32 C39 -0.0(7) no . . . .
C35 Ir21 C36 C35 0.0(7) no . . . .
C35 Ir21 C36 C37 122.3(14) no . . . .
C36 Ir21 C35 C34 -117.7(16) no . . . .
C36 Ir21 C35 C36 0.0(8) no . . . .
C35 Ir21 C39 C32 75.7(7) no . . . .
C35 Ir21 C39 C38 -42.6(10) no . . . .
C39 Ir21 C35 C34 -41.9(11) no . . . .
C39 Ir21 C35 C36 75.8(7) no . . . .
C36 Ir21 C39 C32 111.9(8) no . . . .
C36 Ir21 C39 C38 -6.4(10) no . . . .
C39 Ir21 C36 C35 -102.2(8) no . . . .
C39 Ir21 C36 C37 20.0(9) no . . . .
F21 Cl1 C28A C26 2(3) no . . . .
C28A Cl1 F21 Ir21 -13(3) no . . . .
C1 N2 C3 C4 -3.3(17) no . . . .
C3 N2 C1 Ir1 -174.0(11) no . . . .
C3 N2 C1 N5 2.0(16) no . . . .
C1 N2 C6 C7 -99.6(16) no . . . .
C1 N2 C6 C8 138.0(14) no . . . .
C6 N2 C1 Ir1 -1(2) no . . . .
C6 N2 C1 N5 175.2(12) no . . . .
C3 N2 C6 C7 72.4(17) no . . . .
C3 N2 C6 C8 -50.0(19) no . . . .
C6 N2 C3 C4 -176.3(12) no . . . .
C1 N5 C4 C3 -1.8(16) no . . . .
C4 N5 C1 Ir1 175.9(11) no . . . .
C4 N5 C1 N2 -0.1(16) no . . . .
C1 N5 C9 C10 93.0(17) no . . . .
C1 N5 C9 C11 -143.2(13) no . . . .
C9 N5 C1 Ir1 -2(2) no . . . .
C9 N5 C1 N2 -178.1(12) no . . . .
C4 N5 C9 C10 -84.8(17) no . . . .
C4 N5 C9 C11 39.1(19) no . . . .
C9 N5 C4 C3 176.1(12) no . . . .
C21 N22 C23 C24 1.2(16) no . . . .
C23 N22 C21 Ir21 174.0(11) no . . . .
C23 N22 C21 N25 -1.1(15) no . . . .
C21 N22 C26 C27 -135.6(13) no . . . .
C21 N22 C26 C28 96.4(15) no . . . .
C21 N22 C26 C28A 96.4(15) no . . . .
C26 N22 C21 Ir21 -2(2) no . . . .
C26 N22 C21 N25 -177.5(12) no . . . .
C23 N22 C26 C27 48.5(19) no . . . .
C23 N22 C26 C28 -79.5(16) no . . . .
C23 N22 C26 C28A -79.5(16) no . . . .
C26 N22 C23 C24 177.6(12) no . . . .
C21 N25 C24 C23 0.1(16) no . . . .
C24 N25 C21 Ir21 -174.6(11) no . . . .
C24 N25 C21 N22 0.6(15) no . . . .
C21 N25 C29 C30 143.1(13) no . . . .
C21 N25 C29 C31 -90.7(15) no . . . .
C29 N25 C21 Ir21 2(2) no . . . .
C29 N25 C21 N22 177.2(11) no . . . .
C24 N25 C29 C30 -40.8(18) no . . . .
C24 N25 C29 C31 85.4(16) no . . . .
C29 N25 C24 C23 -176.5(12) no . . . .
N2 C3 C4 N5 3.0(16) no . . . .
Ir1 C12 C13 C14 8.9(13) no . . . .
Ir1 C12 C19 Ir1 0.00(2) no . . . .
Ir1 C12 C19 C18 103.9(14) no . . . .
C13 C12 C19 Ir1 -112.0(15) no . . . .
C13 C12 C19 C18 -8(2) no . . . .
C19 C12 C13 C14 93.0(16) no . . . .
C12 C13 C14 C15 -28.7(17) no . . . .
C13 C14 C15 Ir1 34.6(18) no . . . .
C13 C14 C15 C16 -48(3) no . . . .
Ir1 C15 C16 Ir1 -0.00(2) no . . . .
Ir1 C15 C16 C17 -105.5(14) no . . . .
C14 C15 C16 Ir1 101(2) no . . . .
C14 C15 C16 C17 -5(3) no . . . .
Ir1 C16 C17 C18 12.4(18) no . . . .
C15 C16 C17 C18 92(2) no . . . .
C16 C17 C18 C19 -27(2) no . . . .
C17 C18 C19 Ir1 29(2) no . . . .
C17 C18 C19 C12 -50(2) no . . . .
N22 C23 C24 N25 -0.8(16) no . . . .
N22 C26 C28A Cl1 -58.6(14) no . . . .
C27 C26 C28A Cl1 172.0(13) no . . . .
Ir21 C32 C33 C34 -33.9(18) no . . . .
Ir21 C32 C39 Ir21 -0.000(19) no . . . .
Ir21 C32 C39 C38 104.5(13) no . . . .
C33 C32 C39 Ir21 -102.3(17) no . . . .
C33 C32 C39 C38 2(2) no . . . .
C39 C32 C33 C34 46(2) no . . . .
C32 C33 C34 C35 31(2) no . . . .
C33 C34 C35 Ir21 -14(2) no . . . .
C33 C34 C35 C36 -93(2) no . . . .
Ir21 C35 C36 Ir21 -0.000(16) no . . . .
Ir21 C35 C36 C37 -102.8(16) no . . . .
C34 C35 C36 Ir21 103.9(17) no . . . .
C34 C35 C36 C37 1(3) no . . . .
Ir21 C36 C37 C38 -30.5(18) no . . . .
C35 C36 C37 C38 53(3) no . . . .
C36 C37 C38 C39 27(2) no . . . .
C37 C38 C39 Ir21 -9.2(19) no . . . .
C37 C38 C39 C32 -89.1(18) 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 C6 3.468(16) no . .
Ir1 C9 3.433(17) no . .
Ir21 C26 3.500(16) no . .
Ir21 C29 3.443(17) no . .
Cl1 N22 2.90(3) no . .
Cl1 C21 3.03(3) no . .
F1 N2 3.552(17) no . .
F21 N25 3.596(18) no . .
N2 C9 3.584(19) no . .
N5 C6 3.58(2) no . .
N25 C26 3.57(2) no . .
C1 C7 3.37(2) no . .
C1 C10 3.31(2) no . .
C3 C7 3.17(3) no . .
C3 C8 3.00(2) no . .
C3 C9 3.59(2) no . .
C4 C10 3.27(2) no . .
C4 C11 2.95(2) no . .
C12 C17 3.14(3) no . .
C13 C16 3.23(2) no . .
C13 C17 3.16(2) no . .
C13 C18 3.11(2) no . .
C14 C17 3.08(2) no . .
C14 C19 3.41(2) no . .
C15 C18 3.37(2) no . .
C21 C28 3.35(3) no . .
C21 C31 3.30(2) no . .
C21 C28A 3.35(3) no . .
C23 C27 3.07(2) no . .
C23 C28 3.20(3) no . .
C23 C28A 3.20(3) no . .
C24 C30 2.95(2) no . .
C24 C31 3.29(2) no . .
C32 C37 3.41(2) no . .
C33 C36 3.40(2) no . .
C33 C38 3.14(3) no . .
C34 C37 3.06(3) no . .
C34 C38 3.08(3) no . .
C34 C39 3.15(3) no . .
C35 C38 3.11(2) no . .
Cl1 C3 3.30(2) no . 1_665
Cl1 C8 2.95(3) no . 1_665
Cl1 C11 3.13(3) no . 2_766
F1 C23 3.075(18) no . 1_455
F1 C27 3.52(2) no . 1_455
F21 C3 3.086(19) no . 1_665
F21 C8 3.40(2) no . 1_665
F21 C31 3.588(19) no . 2_776
C3 Cl1 3.30(2) no . 1_445
C3 F21 3.086(19) no . 1_445
C8 Cl1 2.95(3) no . 1_445
C8 F21 3.40(2) no . 1_445
C11 Cl1 3.13(3) no . 2_766
C23 F1 3.075(18) no . 1_655
C27 F1 3.52(2) no . 1_655
C31 F21 3.588(19) no . 2_776
Ir1 H6 2.9385 no . .
Ir1 H9 2.9217 no . .
Ir1 H10B 3.4816 no . .
Ir1 H14A 3.3229 no . .
Ir1 H18A 3.4217 no . .
Ir21 H26 2.9209 no . .
Ir21 H29 2.9389 no . .
Ir21 H31C 3.4237 no . .
Ir21 H33B 3.3629 no . .
Ir21 H37A 3.3899 no . .
Ir21 H38A 3.5839 no . .
Cl1 H26 2.7244 no . .
F1 H6 3.5341 no . .
F1 H7A 2.9393 no . .
F1 H10B 2.9461 no . .
F1 H15 2.3744 no . .
F1 H16 2.5404 no . .
F21 H31C 2.8081 no . .
F21 H35 2.5954 no . .
F21 H36 2.3872 no . .
F21 H28C 2.8957 no . .
N2 H4 3.1342 no . .
N2 H7A 2.5693 no . .
N2 H7B 2.6715 no . .
N2 H7C 3.2801 no . .
N2 H8A 2.6951 no . .
N2 H8B 2.5909 no . .
N2 H8C 3.3006 no . .
N2 H19 2.9751 no . .
N5 H3 3.0792 no . .
N5 H10A 2.6613 no . .
N5 H10B 2.6280 no . .
N5 H10C 3.2994 no . .
N5 H11A 2.6258 no . .
N5 H11B 2.7102 no . .
N5 H11C 3.3078 no . .
N5 H12 2.7954 no . .
N22 H24 3.1115 no . .
N22 H27A 2.6915 no . .
N22 H27B 2.6839 no . .
N22 H27C 3.2946 no . .
N22 H32 2.8659 no . .
N22 H28D 3.3010 no . .
N22 H28E 2.6534 no . .
N22 H28A 3.2804 no . .
N22 H28B 2.6421 no . .
N22 H28C 2.6045 no . .
N25 H23 3.1291 no . .
N25 H30A 2.6904 no . .
N25 H30B 2.6048 no . .
N25 H30C 3.2940 no . .
N25 H31A 2.6565 no . .
N25 H31B 3.3030 no . .
N25 H31C 2.6305 no . .
N25 H39 2.8518 no . .
C1 H3 3.1468 no . .
C1 H4 3.1769 no . .
C1 H6 2.6165 no . .
C1 H7A 3.1471 no . .
C1 H9 2.5857 no . .
C1 H10B 3.1010 no . .
C1 H12 2.4765 no . .
C1 H19 2.6361 no . .
C3 H6 3.3335 no . .
C3 H7A 3.3581 no . .
C3 H7B 2.9615 no . .
C3 H8A 2.7868 no . .
C3 H8B 3.0890 no . .
C4 H9 3.2934 no . .
C4 H10A 3.0585 no . .
C4 H10B 3.5667 no . .
C4 H11A 3.0112 no . .
C4 H11B 2.7502 no . .
C6 H3 2.8398 no . .
C6 H19 3.0039 no . .
C7 H3 3.2611 no . .
C7 H8A 2.7036 no . .
C7 H8B 3.3797 no . .
C7 H8C 2.8087 no . .
C8 H3 2.8991 no . .
C8 H7A 3.3873 no . .
C8 H7B 2.6907 no . .
C8 H7C 2.8029 no . .
C9 H4 2.8366 no . .
C9 H12 2.7665 no . .
C10 H4 3.4552 no . .
C10 H11A 3.3423 no . .
C10 H11B 2.6698 no . .
C10 H11C 2.7195 no . .
C11 H4 2.8153 no . .
C11 H10A 2.7087 no . .
C11 H10B 3.3392 no . .
C11 H10C 2.6887 no . .
C11 H12 3.5373 no . .
C12 H9 2.8494 no . .
C12 H14A 2.9395 no . .
C12 H14B 3.2906 no . .
C12 H15 3.3966 no . .
C12 H17A 3.2497 no . .
C12 H18A 3.3820 no . .
C12 H18B 2.9110 no . .
C13 H9 3.4808 no . .
C13 H15 3.3961 no . .
C13 H17A 2.8100 no . .
C13 H18B 3.1437 no . .
C13 H19 3.4202 no . .
C14 H12 2.9581 no . .
C14 H16 3.4153 no . .
C14 H17A 2.7355 no . .
C15 H12 3.2228 no . .
C15 H13A 3.1127 no . .
C15 H13B 3.4372 no . .
C15 H17A 2.6287 no . .
C15 H17B 3.2560 no . .
C16 H13A 3.3674 no . .
C16 H14A 3.3343 no . .
C16 H14B 2.9199 no . .
C16 H18A 2.9721 no . .
C16 H18B 3.3015 no . .
C16 H19 3.3904 no . .
C17 H13A 2.8475 no . .
C17 H14B 3.1788 no . .
C17 H15 3.3576 no . .
C17 H19 3.2744 no . .
C18 H12 3.4312 no . .
C18 H13A 2.7716 no . .
C18 H16 3.0092 no . .
C19 H6 3.0896 no . .
C19 H13A 2.6918 no . .
C19 H13B 3.3409 no . .
C19 H16 3.2568 no . .
C19 H17A 2.9964 no . .
C19 H17B 3.3118 no . .
C21 H23 3.1933 no . .
C21 H24 3.1721 no . .
C21 H26 2.5491 no . .
C21 H29 2.6000 no . .
C21 H31C 3.0825 no . .
C21 H32 2.5157 no . .
C21 H39 2.5277 no . .
C21 H28C 3.1314 no . .
C23 H26 3.2727 no . .
C23 H27A 3.2762 no . .
C23 H27B 2.8244 no . .
C23 H28E 2.9729 no . .
C23 H28B 2.9646 no . .
C23 H28C 3.4634 no . .
C24 H29 3.3052 no . .
C24 H30A 2.7468 no . .
C24 H30B 3.0241 no . .
C24 H31A 3.0647 no . .
C24 H31C 3.5848 no . .
C26 H23 2.8152 no . .
C26 H32 2.8787 no . .
C27 H23 2.9983 no . .
C27 H32 3.4705 no . .
C27 H28D 2.7343 no . .
C27 H28E 2.8405 no . .
C27 H28A 2.7101 no . .
C27 H28B 2.8018 no . .
C27 H28C 3.3534 no . .
C28 H23 3.3372 no . .
C28 H27A 3.3790 no . .
C28 H27B 2.7624 no . .
C28 H27C 2.6917 no . .
C29 H24 2.8371 no . .
C29 H39 2.8724 no . .
C30 H24 2.8241 no . .
C30 H31A 2.7537 no . .
C30 H31B 2.7151 no . .
C30 H31C 3.3492 no . .
C30 H39 3.5867 no . .
C31 H24 3.4589 no . .
C31 H30A 2.7032 no . .
C31 H30B 3.3591 no . .
C31 H30C 2.7423 no . .
C32 H26 2.9334 no . .
C32 H34A 3.3699 no . .
C32 H34B 2.9984 no . .
C32 H35 3.3026 no . .
C32 H38A 2.6697 no . .
C32 H38B 3.3087 no . .
C33 H26 3.5204 no . .
C33 H35 3.0066 no . .
C33 H38A 2.7932 no . .
C33 H39 3.4681 no . .
C34 H32 3.3247 no . .
C34 H36 3.3573 no . .
C34 H37B 3.1100 no . .
C34 H38A 2.7524 no . .
C35 H32 3.4391 no . .
C35 H33A 3.3180 no . .
C35 H33B 2.9499 no . .
C35 H37A 3.3514 no . .
C35 H37B 2.8862 no . .
C35 H38A 3.2326 no . .
C36 H34A 3.2536 no . .
C36 H34B 2.6187 no . .
C36 H38A 2.9653 no . .
C36 H38B 3.2865 no . .
C36 H39 3.3030 no . .
C37 H34B 2.6836 no . .
C37 H35 3.4178 no . .
C37 H39 3.0417 no . .
C38 H29 3.5566 no . .
C38 H32 3.4035 no . .
C38 H33A 3.2666 no . .
C38 H34B 2.7165 no . .
C38 H36 3.2246 no . .
C39 H29 2.9231 no . .
C39 H33A 2.9806 no . .
C39 H33B 3.4004 no . .
C39 H34B 3.2326 no . .
C39 H36 3.3708 no . .
C39 H37A 2.9896 no . .
C39 H37B 3.2997 no . .
H3 H4 2.4713 no . .
H3 H7B 2.8011 no . .
H3 H8A 2.3883 no . .
H3 H8B 3.0995 no . .
H4 H10A 3.0428 no . .
H4 H11A 2.9332 no . .
H4 H11B 2.3266 no . .
H6 H7A 2.3935 no . .
H6 H7B 2.8597 no . .
H6 H7C 2.3285 no . .
H6 H8A 2.8915 no . .
H6 H8B 2.4298 no . .
H6 H8C 2.3688 no . .
H6 H18A 3.3200 no . .
H6 H19 2.3508 no . .
H7A H8A 3.5753 no . .
H7B H8A 2.4738 no . .
H7B H8B 3.5594 no . .
H7B H8C 3.0389 no . .
H7C H8A 3.0473 no . .
H7C H8C 2.7081 no . .
H8B H19 3.2111 no . .
H9 H10A 2.8587 no . .
H9 H10B 2.3518 no . .
H9 H10C 2.3548 no . .
H9 H11A 2.3624 no . .
H9 H11B 2.8437 no . .
H9 H11C 2.3111 no . .
H9 H12 2.0376 no . .
H9 H13B 3.3979 no . .
H9 H14A 3.1937 no . .
H10A H11A 3.5826 no . .
H10A H11B 2.5085 no . .
H10A H11C 3.0398 no . .
H10B H11B 3.5685 no . .
H10B H11C 3.5949 no . .
H10C H11A 3.5924 no . .
H10C H11B 2.9351 no . .
H10C H11C 2.5404 no . .
H11A H12 3.2703 no . .
H12 H13A 2.8571 no . .
H12 H13B 2.3407 no . .
H12 H14A 3.1135 no . .
H12 H19 2.3578 no . .
H13A H14A 2.9080 no . .
H13A H14B 2.3442 no . .
H13A H17A 2.3198 no . .
H13A H18B 2.5469 no . .
H13A H19 3.5956 no . .
H13B H14A 2.3324 no . .
H13B H14B 2.6431 no . .
H14A H15 2.2665 no . .
H14B H15 2.6760 no . .
H14B H17A 2.5755 no . .
H15 H16 2.2471 no . .
H15 H17A 3.5402 no . .
H16 H17A 2.8695 no . .
H16 H17B 2.3608 no . .
H16 H18A 3.1858 no . .
H17A H18A 2.8081 no . .
H17A H18B 2.2149 no . .
H17B H18A 2.2111 no . .
H17B H18B 2.5410 no . .
H18A H19 2.2575 no . .
H18B H19 2.6744 no . .
H23 H24 2.4821 no . .
H23 H27A 3.3049 no . .
H23 H27B 2.4640 no . .
H23 H28E 2.8985 no . .
H23 H28B 2.8854 no . .
H23 C28A 3.3372 no . .
H24 H30A 2.3221 no . .
H24 H30B 2.9587 no . .
H24 H31A 3.0449 no . .
H26 H27A 2.2548 no . .
H26 H27B 2.7917 no . .
H26 H27C 2.2784 no . .
H26 H32 2.1952 no . .
H26 H33B 3.0779 no . .
H26 H28D 2.4335 no . .
H26 H28E 2.9066 no . .
H26 H28A 2.4051 no . .
H26 H28B 2.8855 no . .
H26 H28C 2.3595 no . .
H27A H32 3.0604 no . .
H27A H28A 3.5956 no . .
H27A C28A 3.3790 no . .
H27B H28D 3.0371 no . .
H27B H28E 2.7113 no . .
H27B H28A 3.0193 no . .
H27B H28B 2.6720 no . .
H27B C28A 2.7624 no . .
H27C H28D 2.5188 no . .
H27C H28E 3.0965 no . .
H27C H28A 2.4965 no . .
H27C H28B 3.0569 no . .
H27C H28C 3.5490 no . .
H27C C28A 2.6917 no . .
H29 H30A 2.8221 no . .
H29 H30B 2.3279 no . .
H29 H30C 2.2881 no . .
H29 H31A 2.8610 no . .
H29 H31B 2.3664 no . .
H29 H31C 2.3431 no . .
H29 H37A 3.3886 no . .
H29 H38B 3.4837 no . .
H29 H39 2.1572 no . .
H30A H31A 2.5705 no . .
H30A H31B 2.9670 no . .
H30A H31C 3.5971 no . .
H30B H39 3.2728 no . .
H30C H31A 3.0852 no . .
H30C H31B 2.5708 no . .
H32 H33A 2.6922 no . .
H32 H33B 2.2996 no . .
H32 H38A 3.5797 no . .
H32 H39 2.3118 no . .
H33A H34A 2.5483 no . .
H33A H34B 2.2634 no . .
H33A H38A 2.6699 no . .
H33B H34A 2.2621 no . .
H33B H34B 2.8484 no . .
H33B H35 3.1461 no . .
H34A H35 2.3300 no . .
H34B H35 2.8449 no . .
H34B H36 3.5395 no . .
H34B H37B 2.4834 no . .
H34B H38A 2.1910 no . .
H35 H36 2.2777 no . .
H36 H37A 2.2849 no . .
H36 H37B 2.7170 no . .
H37A H38A 2.7746 no . .
H37A H38B 2.1724 no . .
H37A H39 3.2326 no . .
H37B H38A 2.1692 no . .
H37B H38B 2.5089 no . .
H38A H39 2.8377 no . .
H38B H39 2.3211 no . .
Cl1 H3 2.5619 no . 1_665
Cl1 H8A 2.1781 no . 1_665
Cl1 H8B 2.9145 no . 1_665
Cl1 H8C 3.5458 no . 1_665
Cl1 H11A 3.5612 no . 2_766
Cl1 H11B 2.7985 no . 2_766
Cl1 H11C 2.6288 no . 2_766
Cl1 H38A 3.5691 no . 1_655
Cl1 H38B 3.2429 no . 1_655
F1 H10C 2.8272 no . 2_666
F1 H23 2.1576 no . 1_455
F1 H27B 2.5815 no . 1_455
F1 H30B 3.5836 no . 2_666
F1 H30C 3.1688 no . 2_666
F1 H28E 3.1947 no . 1_455
F1 H28B 3.1759 no . 1_455
F21 H3 2.1667 no . 1_665
F21 H7B 2.9741 no . 1_665
F21 H8A 2.4522 no . 1_665
F21 H11A 3.5683 no . 2_766
F21 H11C 3.2271 no . 2_766
F21 H31B 2.7227 no . 2_776
N2 H30C 2.9549 no . 2_666
N2 H37B 3.0111 no . 1_545
N5 H30C 2.9725 no . 2_666
N5 H37A 3.2375 no . 1_545
N5 H37B 3.3501 no . 1_545
N22 H11C 2.9683 no . 2_766
N22 H14B 2.9863 no . .
N25 H11C 2.9430 no . 2_766
N25 H14A 3.2947 no . .
N25 H14B 3.2163 no . .
C1 H30C 2.9992 no . 2_666
C1 H37B 3.0734 no . 1_545
C3 H11A 3.5018 no . 2_656
C3 H11B 3.1654 no . 2_656
C3 H30C 2.9016 no . 2_666
C3 H31B 3.0136 no . 2_666
C3 H37A 3.5448 no . 1_545
C3 H37B 3.3385 no . 1_545
C4 H4 3.1041 no . 2_656
C4 H11A 3.3706 no . 2_656
C4 H11B 3.1817 no . 2_656
C4 H29 3.3937 no . 2_666
C4 H30C 2.9716 no . 2_666
C4 H31B 3.5778 no . 2_666
C4 H37A 3.1975 no . 1_545
C4 H37B 3.5169 no . 1_545
C6 H34A 2.8425 no . 2_665
C7 H13A 3.3799 no . 1_455
C7 H13B 3.3385 no . 1_455
C7 H30C 3.2255 no . 2_666
C7 H31B 3.5440 no . 2_666
C7 H34A 3.2128 no . 2_665
C7 H35 3.3887 no . 1_445
C8 H18B 3.1873 no . 2_655
C8 H34A 2.9730 no . 2_665
C8 H35 3.3725 no . 1_445
C8 H37B 3.5243 no . 1_545
C8 H28C 3.4242 no . 1_445
C10 H10B 3.4622 no . 2_666
C10 H15 3.0490 no . 2_666
C10 H30B 3.1547 no . 2_666
C10 H30C 3.3577 no . 2_666
C10 H38B 3.5183 no . 2_666
C10 H28E 3.4364 no . 2_766
C10 H28B 3.4633 no . 2_766
C11 H3 3.2493 no . 2_656
C11 H4 3.2524 no . 2_656
C11 H31A 3.1584 no . 2_766
C11 H31C 3.2269 no . 2_766
C11 H37A 3.4863 no . 1_545
C11 H38B 3.3853 no . 2_666
C11 H28E 3.5374 no . 2_766
C11 H28B 3.5731 no . 2_766
C11 H28C 3.3602 no . 2_766
C12 H31A 3.4838 no . 2_766
C12 H37B 3.4172 no . 1_545
C13 H7A 3.4946 no . 1_655
C13 H30A 3.3523 no . 2_766
C13 H31A 3.4344 no . 2_766
C14 H24 3.5883 no . 2_766
C14 H30B 3.4477 no . .
C14 H32 3.4523 no . .
C14 H39 3.3532 no . .
C15 H10A 3.5906 no . 2_666
C15 H39 3.3537 no . .
C16 H33A 3.3683 no . 2_665
C17 H33A 3.1668 no . 2_665
C17 H28D 3.0387 no . 2_765
C17 H28A 3.0461 no . 2_765
C18 H8B 3.4169 no . 2_655
C18 H8C 3.4724 no . 2_655
C18 H33A 3.1935 no . 2_665
C18 H34B 3.4959 no . 2_665
C18 H28D 3.3617 no . 2_765
C18 H28A 3.3724 no . 2_765
C19 H37B 3.2199 no . 1_545
C21 H11C 3.0163 no . 2_766
C21 H14B 2.9859 no . .
C23 H10C 3.0028 no . 2_766
C23 H11C 2.9015 no . 2_766
C23 H14B 3.2875 no . .
C23 H30A 3.1040 no . 2_766
C23 H30B 3.4891 no . 2_766
C24 H9 3.4502 no . 2_766
C24 H10C 3.5100 no . 2_766
C24 H11C 2.8920 no . 2_766
C24 H14A 3.3036 no . .
C24 H14B 3.4106 no . .
C24 H24 3.1270 no . 2_766
C24 H30A 3.1180 no . 2_766
C24 H30B 3.3575 no . 2_766
C27 H16 3.4677 no . 1_655
C27 H33B 3.0763 no . 2_765
C28 H8A 3.5817 no . 1_665
C28 H11C 3.2701 no . 2_766
C28 H17B 3.4214 no . 2_765
C28 H38A 3.4692 no . 1_655
C28 H38B 3.3655 no . 1_655
C30 H7A 3.2187 no . 2_666
C30 H10A 3.2800 no . 2_666
C30 H10B 3.2275 no . 2_666
C30 H13B 3.2819 no . 2_766
C30 H14A 3.4346 no . .
C30 H23 3.2008 no . 2_766
C30 H24 3.2076 no . 2_766
C31 H3 3.5695 no . 2_666
C31 H7B 3.4621 no . 2_666
C31 H11A 3.1072 no . 2_766
C31 H11C 3.2806 no . 2_766
C31 H13B 3.4071 no . 2_766
C31 H31C 3.4715 no . 2_776
C31 H36 3.0360 no . 2_776
C32 H14B 3.1714 no . .
C33 H6 3.5182 no . 2_665
C33 H18A 3.2201 no . 2_665
C33 H27C 3.3173 no . 2_765
C34 H6 3.0655 no . 2_665
C34 H7C 3.5313 no . 2_665
C34 H8C 3.2328 no . 2_665
C34 H18A 3.1736 no . 2_665
C35 H7B 3.3943 no . 1_665
C36 H7B 3.5616 no . 1_665
C36 H12 3.4635 no . 1_565
C36 H31A 3.5942 no . 2_776
C37 H4 3.5914 no . 2_666
C37 H8B 3.4824 no . 1_565
C37 H11A 3.5239 no . 1_565
C37 H12 3.4776 no . 1_565
C37 H19 3.4687 no . 1_565
C38 H8B 3.4395 no . 1_565
C38 H10A 3.4939 no . 2_666
C38 H11B 3.4440 no . 2_666
C38 H28E 3.5852 no . 1_455
C39 H10A 3.4715 no . 2_666
C39 H14B 3.3075 no . .
H3 Cl1 2.5619 no . 1_445
H3 F21 2.1667 no . 1_445
H3 C11 3.2493 no . 2_656
H3 C31 3.5695 no . 2_666
H3 H11A 3.0353 no . 2_656
H3 H11B 2.8190 no . 2_656
H3 H11C 3.3758 no . 2_656
H3 H30C 3.3329 no . 2_666
H3 H31B 2.6335 no . 2_666
H3 H28C 3.3697 no . 1_445
H4 C4 3.1041 no . 2_656
H4 C11 3.2524 no . 2_656
H4 C37 3.5914 no . 2_666
H4 H4 2.5262 no . 2_656
H4 H11A 2.7691 no . 2_656
H4 H11B 2.8490 no . 2_656
H4 H29 3.2566 no . 2_666
H4 H30C 3.4767 no . 2_666
H4 H37A 3.4262 no . 1_545
H4 H37A 2.7067 no . 2_666
H4 H38B 3.1741 no . 2_666
H6 C33 3.5182 no . 2_665
H6 C34 3.0655 no . 2_665
H6 H33A 3.3835 no . 2_665
H6 H33B 3.4001 no . 2_665
H6 H34A 2.2830 no . 2_665
H6 H34B 3.1992 no . 2_665
H7A C13 3.4946 no . 1_455
H7A C30 3.2187 no . 2_666
H7A H13A 3.1355 no . 1_455
H7A H13B 2.9233 no . 1_455
H7A H23 3.3819 no . 1_455
H7A H27B 3.0961 no . 1_455
H7A H30A 2.9389 no . 2_666
H7A H30C 2.6151 no . 2_666
H7A H31B 3.5588 no . 2_666
H7B F21 2.9741 no . 1_445
H7B C31 3.4621 no . 2_666
H7B C35 3.3943 no . 1_445
H7B C36 3.5616 no . 1_445
H7B H13A 3.4162 no . 1_455
H7B H13B 3.1040 no . 1_455
H7B H30A 3.5345 no . 2_666
H7B H30C 3.1244 no . 2_666
H7B H31A 3.3671 no . 2_666
H7B H31B 2.7519 no . 2_666
H7B H35 2.7345 no . 1_445
H7B H36 3.0436 no . 1_445
H7C C34 3.5313 no . 2_665
H7C H13A 3.0354 no . 1_455
H7C H13B 3.4568 no . 1_455
H7C H33B 3.1775 no . 2_665
H7C H34A 2.6637 no . 2_665
H7C H35 3.2718 no . 1_445
H8A Cl1 2.1781 no . 1_445
H8A F21 2.4522 no . 1_445
H8A C28 3.5817 no . 1_445
H8A H18B 3.4960 no . 2_655
H8A H35 2.7234 no . 1_445
H8A H28D 3.5867 no . 1_445
H8A H28A 3.5874 no . 1_445
H8A H28C 2.7744 no . 1_445
H8A C28A 3.5817 no . 1_445
H8B Cl1 2.9145 no . 1_445
H8B C18 3.4169 no . 2_655
H8B C37 3.4824 no . 1_545
H8B C38 3.4395 no . 1_545
H8B H18A 2.9702 no . 2_655
H8B H18B 2.9196 no . 2_655
H8B H34A 3.4017 no . 2_665
H8B H34B 3.3486 no . 1_545
H8B H37B 2.7164 no . 1_545
H8B H38A 2.8113 no . 1_545
H8B H38B 3.5330 no . 1_545
H8B H28D 3.5519 no . 1_445
H8B H28A 3.5644 no . 1_445
H8B H28C 3.2126 no . 1_445
H8C Cl1 3.5458 no . 1_445
H8C C18 3.4724 no . 2_655
H8C C34 3.2328 no . 2_665
H8C H18A 3.4432 no . 2_655
H8C H18B 2.6890 no . 2_655
H8C H34A 2.3555 no . 2_665
H8C H34B 3.4336 no . 2_665
H8C H35 3.2544 no . 1_445
H9 C24 3.4502 no . 2_766
H9 H24 3.2521 no . 2_766
H9 H31A 3.0715 no . 2_766
H10A C15 3.5906 no . 2_666
H10A C30 3.2800 no . 2_666
H10A C38 3.4939 no . 2_666
H10A C39 3.4715 no . 2_666
H10A H15 2.7683 no . 2_666
H10A H29 3.0978 no . 2_666
H10A H30B 2.7770 no . 2_666
H10A H30C 3.0755 no . 2_666
H10A H38B 2.7094 no . 2_666
H10A H39 2.9062 no . 2_666
H10A H28E 3.2607 no . 2_766
H10A H28B 3.2916 no . 2_766
H10B C10 3.4622 no . 2_666
H10B C30 3.2275 no . 2_666
H10B H10B 2.8826 no . 2_666
H10B H10C 3.1346 no . 2_666
H10B H15 3.1939 no . 2_666
H10B H30B 2.6459 no . 2_666
H10B H30C 2.9217 no . 2_666
H10C F1 2.8272 no . 2_666
H10C C23 3.0028 no . 2_766
H10C C24 3.5100 no . 2_766
H10C H10B 3.1346 no . 2_666
H10C H15 2.6942 no . 2_666
H10C H23 2.6674 no . 2_766
H10C H28E 2.8040 no . 2_766
H10C H28B 2.8234 no . 2_766
H11A Cl1 3.5612 no . 2_766
H11A F21 3.5683 no . 2_766
H11A C3 3.5018 no . 2_656
H11A C4 3.3706 no . 2_656
H11A C31 3.1072 no . 2_766
H11A C37 3.5239 no . 1_545
H11A H3 3.0353 no . 2_656
H11A H4 2.7691 no . 2_656
H11A H31A 2.6707 no . 2_766
H11A H31C 2.6584 no . 2_766
H11A H36 3.5131 no . 1_545
H11A H37A 2.6407 no . 1_545
H11B Cl1 2.7985 no . 2_766
H11B C3 3.1654 no . 2_656
H11B C4 3.1817 no . 2_656
H11B C38 3.4440 no . 2_666
H11B H3 2.8190 no . 2_656
H11B H4 2.8490 no . 2_656
H11B H37A 3.4205 no . 2_666
H11B H38B 2.4927 no . 2_666
H11B H28E 3.2903 no . 2_766
H11B H28B 3.3303 no . 2_766
H11B H28C 3.0290 no . 2_766
H11C Cl1 2.6288 no . 2_766
H11C F21 3.2271 no . 2_766
H11C N22 2.9683 no . 2_766
H11C N25 2.9430 no . 2_766
H11C C21 3.0163 no . 2_766
H11C C23 2.9015 no . 2_766
H11C C24 2.8920 no . 2_766
H11C C28 3.2701 no . 2_766
H11C C31 3.2806 no . 2_766
H11C H3 3.3758 no . 2_656
H11C H23 3.3616 no . 2_766
H11C H24 3.3548 no . 2_766
H11C H31A 2.9321 no . 2_766
H11C H31C 2.9054 no . 2_766
H11C H28E 2.9922 no . 2_766
H11C H28B 3.0219 no . 2_766
H11C H28C 2.7911 no . 2_766
H11C C28A 3.2701 no . 2_766
H12 C36 3.4635 no . 1_545
H12 C37 3.4776 no . 1_545
H12 H31A 2.9823 no . 2_766
H12 H36 3.3486 no . 1_545
H12 H37A 3.4027 no . 1_545
H12 H37B 3.0306 no . 1_545
H13A C7 3.3799 no . 1_655
H13A H7A 3.1355 no . 1_655
H13A H7B 3.4162 no . 1_655
H13A H7C 3.0354 no . 1_655
H13A H27A 2.9446 no . .
H13B C7 3.3385 no . 1_655
H13B C30 3.2819 no . 2_766
H13B C31 3.4071 no . 2_766
H13B H7A 2.9233 no . 1_655
H13B H7B 3.1040 no . 1_655
H13B H7C 3.4568 no . 1_655
H13B H24 3.1540 no . 2_766
H13B H30A 2.4145 no . 2_766
H13B H30C 3.5254 no . 2_766
H13B H31A 2.6383 no . 2_766
H13B H31B 3.5672 no . 2_766
H14A N25 3.2947 no . .
H14A C24 3.3036 no . .
H14A C30 3.4346 no . .
H14A H24 3.5278 no . .
H14A H24 2.7286 no . 2_766
H14A H30A 3.5091 no . 2_766
H14A H30B 2.5642 no . .
H14A H39 3.3331 no . .
H14B N22 2.9863 no . .
H14B N25 3.2163 no . .
H14B C21 2.9859 no . .
H14B C23 3.2875 no . .
H14B C24 3.4106 no . .
H14B C32 3.1714 no . .
H14B C39 3.3075 no . .
H14B H27A 2.9867 no . .
H14B H32 2.5495 no . .
H14B H39 2.8480 no . .
H15 C10 3.0490 no . 2_666
H15 H10A 2.7683 no . 2_666
H15 H10B 3.1939 no . 2_666
H15 H10C 2.6942 no . 2_666
H15 H39 3.2316 no . .
H15 H28E 3.1119 no . 1_455
H15 H28B 3.1120 no . 1_455
H16 C27 3.4677 no . 1_455
H16 H17B 3.5465 no . 2_665
H16 H27B 2.8093 no . 1_455
H16 H27C 3.3221 no . 1_455
H16 H33A 2.8747 no . 2_665
H16 H28D 3.4311 no . 1_455
H16 H28E 3.0478 no . 1_455
H16 H28A 3.4373 no . 1_455
H16 H28B 3.0218 no . 1_455
H17A H27A 3.2146 no . .
H17A H27C 3.0976 no . 2_765
H17A H32 3.3323 no . .
H17A H28D 2.9808 no . 2_765
H17A H28A 2.9785 no . 2_765
H17B C28 3.4214 no . 2_765
H17B H16 3.5465 no . 2_665
H17B H17B 3.4338 no . 2_665
H17B H27C 3.3979 no . 2_765
H17B H33A 2.6905 no . 2_665
H17B H38A 3.4806 no . 2_665
H17B H28D 2.4605 no . 2_765
H17B H28A 2.4733 no . 2_765
H17B C28A 3.4214 no . 2_765
H18A C33 3.2201 no . 2_665
H18A C34 3.1736 no . 2_665
H18A H8B 2.9702 no . 2_655
H18A H8C 3.4432 no . 2_655
H18A H33A 2.4761 no . 2_665
H18A H34A 3.4025 no . 2_665
H18A H34B 2.5168 no . 2_665
H18A H38A 2.8654 no . 2_665
H18A H28D 3.3356 no . 2_765
H18A H28A 3.3535 no . 2_765
H18B C8 3.1873 no . 2_655
H18B H8A 3.4960 no . 2_655
H18B H8B 2.9196 no . 2_655
H18B H8C 2.6890 no . 2_655
H18B H28D 3.0621 no . 2_765
H18B H28A 3.0670 no . 2_765
H19 C37 3.4687 no . 1_545
H19 H34B 3.3800 no . 1_545
H19 H37B 2.5825 no . 1_545
H23 F1 2.1576 no . 1_655
H23 C30 3.2008 no . 2_766
H23 H7A 3.3819 no . 1_655
H23 H10C 2.6674 no . 2_766
H23 H11C 3.3616 no . 2_766
H23 H30A 2.7614 no . 2_766
H23 H30B 3.0334 no . 2_766
H23 H30C 3.2912 no . 2_766
H24 C14 3.5883 no . 2_766
H24 C24 3.1270 no . 2_766
H24 C30 3.2076 no . 2_766
H24 H9 3.2521 no . 2_766
H24 H11C 3.3548 no . 2_766
H24 H13B 3.1540 no . 2_766
H24 H14A 3.5278 no . .
H24 H14A 2.7286 no . 2_766
H24 H24 2.5595 no . 2_766
H24 H30A 2.7830 no . 2_766
H24 H30B 2.7450 no . 2_766
H27A H13A 2.9446 no . .
H27A H14B 2.9867 no . .
H27A H17A 3.2146 no . .
H27A H27C 3.2502 no . 2_765
H27A H33B 3.1093 no . 2_765
H27B F1 2.5815 no . 1_655
H27B H7A 3.0961 no . 1_655
H27B H16 2.8093 no . 1_655
H27B H33A 3.5264 no . 2_765
H27B H33B 2.9682 no . 2_765
H27C C33 3.3173 no . 2_765
H27C H16 3.3221 no . 1_655
H27C H17A 3.0976 no . 2_765
H27C H17B 3.3979 no . 2_765
H27C H27A 3.2502 no . 2_765
H27C H27C 3.5028 no . 2_765
H27C H32 3.3727 no . 2_765
H27C H33A 3.2658 no . 2_765
H27C H33B 2.6458 no . 2_765
H29 C4 3.3937 no . 2_666
H29 H4 3.2566 no . 2_666
H29 H10A 3.0978 no . 2_666
H30A C13 3.3523 no . 2_766
H30A C23 3.1040 no . 2_766
H30A C24 3.1180 no . 2_766
H30A H7A 2.9389 no . 2_666
H30A H7B 3.5345 no . 2_666
H30A H13B 2.4145 no . 2_766
H30A H14A 3.5091 no . 2_766
H30A H23 2.7614 no . 2_766
H30A H24 2.7830 no . 2_766
H30B F1 3.5836 no . 2_666
H30B C10 3.1547 no . 2_666
H30B C14 3.4477 no . .
H30B C23 3.4891 no . 2_766
H30B C24 3.3575 no . 2_766
H30B H10A 2.7770 no . 2_666
H30B H10B 2.6459 no . 2_666
H30B H14A 2.5642 no . .
H30B H23 3.0334 no . 2_766
H30B H24 2.7450 no . 2_766
H30C F1 3.1688 no . 2_666
H30C N2 2.9549 no . 2_666
H30C N5 2.9725 no . 2_666
H30C C1 2.9992 no . 2_666
H30C C3 2.9016 no . 2_666
H30C C4 2.9716 no . 2_666
H30C C7 3.2255 no . 2_666
H30C C10 3.3577 no . 2_666
H30C H3 3.3329 no . 2_666
H30C H4 3.4767 no . 2_666
H30C H7A 2.6151 no . 2_666
H30C H7B 3.1244 no . 2_666
H30C H10A 3.0755 no . 2_666
H30C H10B 2.9217 no . 2_666
H30C H13B 3.5254 no . 2_766
H30C H23 3.2912 no . 2_766
H31A C11 3.1584 no . 2_766
H31A C12 3.4838 no . 2_766
H31A C13 3.4344 no . 2_766
H31A C36 3.5942 no . 2_776
H31A H7B 3.3671 no . 2_666
H31A H9 3.0715 no . 2_766
H31A H11A 2.6707 no . 2_766
H31A H11C 2.9321 no . 2_766
H31A H12 2.9823 no . 2_766
H31A H13B 2.6383 no . 2_766
H31A H36 2.7674 no . 2_776
H31B F21 2.7227 no . 2_776
H31B C3 3.0136 no . 2_666
H31B C4 3.5778 no . 2_666
H31B C7 3.5440 no . 2_666
H31B H3 2.6335 no . 2_666
H31B H7A 3.5588 no . 2_666
H31B H7B 2.7519 no . 2_666
H31B H13B 3.5672 no . 2_766
H31B H31C 3.1508 no . 2_776
H31B H36 2.6677 no . 2_776
H31C C11 3.2269 no . 2_766
H31C C31 3.4715 no . 2_776
H31C H11A 2.6584 no . 2_766
H31C H11C 2.9054 no . 2_766
H31C H31B 3.1508 no . 2_776
H31C H31C 2.8848 no . 2_776
H31C H36 3.1852 no . 2_776
H32 C14 3.4523 no . .
H32 H14B 2.5495 no . .
H32 H17A 3.3323 no . .
H32 H27C 3.3727 no . 2_765
H33A C16 3.3683 no . 2_665
H33A C17 3.1668 no . 2_665
H33A C18 3.1935 no . 2_665
H33A H6 3.3835 no . 2_665
H33A H16 2.8747 no . 2_665
H33A H17B 2.6905 no . 2_665
H33A H18A 2.4761 no . 2_665
H33A H27B 3.5264 no . 2_765
H33A H27C 3.2658 no . 2_765
H33B C27 3.0763 no . 2_765
H33B H6 3.4001 no . 2_665
H33B H7C 3.1775 no . 2_665
H33B H27A 3.1093 no . 2_765
H33B H27B 2.9682 no . 2_765
H33B H27C 2.6458 no . 2_765
H34A C6 2.8425 no . 2_665
H34A C7 3.2128 no . 2_665
H34A C8 2.9730 no . 2_665
H34A H6 2.2830 no . 2_665
H34A H7C 2.6637 no . 2_665
H34A H8B 3.4017 no . 2_665
H34A H8C 2.3555 no . 2_665
H34A H18A 3.4025 no . 2_665
H34B C18 3.4959 no . 2_665
H34B H6 3.1992 no . 2_665
H34B H8B 3.3486 no . 1_565
H34B H8C 3.4336 no . 2_665
H34B H18A 2.5168 no . 2_665
H34B H19 3.3800 no . 1_565
H35 C7 3.3887 no . 1_665
H35 C8 3.3725 no . 1_665
H35 H7B 2.7345 no . 1_665
H35 H7C 3.2718 no . 1_665
H35 H8A 2.7234 no . 1_665
H35 H8C 3.2544 no . 1_665
H36 C31 3.0360 no . 2_776
H36 H7B 3.0436 no . 1_665
H36 H11A 3.5131 no . 1_565
H36 H12 3.3486 no . 1_565
H36 H31A 2.7674 no . 2_776
H36 H31B 2.6677 no . 2_776
H36 H31C 3.1852 no . 2_776
H37A N5 3.2375 no . 1_565
H37A C3 3.5448 no . 1_565
H37A C4 3.1975 no . 1_565
H37A C11 3.4863 no . 1_565
H37A H4 3.4262 no . 1_565
H37A H4 2.7067 no . 2_666
H37A H11A 2.6407 no . 1_565
H37A H11B 3.4205 no . 2_666
H37A H12 3.4027 no . 1_565
H37B N2 3.0111 no . 1_565
H37B N5 3.3501 no . 1_565
H37B C1 3.0734 no . 1_565
H37B C3 3.3385 no . 1_565
H37B C4 3.5169 no . 1_565
H37B C8 3.5243 no . 1_565
H37B C12 3.4172 no . 1_565
H37B C19 3.2199 no . 1_565
H37B H8B 2.7164 no . 1_565
H37B H12 3.0306 no . 1_565
H37B H19 2.5825 no . 1_565
H38A Cl1 3.5691 no . 1_455
H38A C28 3.4692 no . 1_455
H38A H8B 2.8113 no . 1_565
H38A H17B 3.4806 no . 2_665
H38A H18A 2.8654 no . 2_665
H38A H28D 3.1034 no . 1_455
H38A H28E 3.3760 no . 1_455
H38A H28A 3.1315 no . 1_455
H38A H28B 3.3991 no . 1_455
H38A H28C 3.3037 no . 1_455
H38A C28A 3.4692 no . 1_455
H38B Cl1 3.2429 no . 1_455
H38B C10 3.5183 no . 2_666
H38B C11 3.3853 no . 2_666
H38B C28 3.3655 no . 1_455
H38B H4 3.1741 no . 2_666
H38B H8B 3.5330 no . 1_565
H38B H10A 2.7094 no . 2_666
H38B H11B 2.4927 no . 2_666
H38B H28D 3.4558 no . 1_455
H38B H28E 2.9745 no . 1_455
H38B H28A 3.4797 no . 1_455
H38B H28B 3.0103 no . 1_455
H38B H28C 3.0690 no . 1_455
H38B C28A 3.3655 no . 1_455
H39 C14 3.3532 no . .
H39 C15 3.3537 no . .
H39 H10A 2.9062 no . 2_666
H39 H14A 3.3331 no . .
H39 H14B 2.8480 no . .
H39 H15 3.2316 no . .
H28D C17 3.0387 no . 2_765
H28D C18 3.3617 no . 2_765
H28D H8A 3.5867 no . 1_665
H28D H8B 3.5519 no . 1_665
H28D H16 3.4311 no . 1_655
H28D H17A 2.9808 no . 2_765
H28D H17B 2.4605 no . 2_765
H28D H18A 3.3356 no . 2_765
H28D H18B 3.0621 no . 2_765
H28D H38A 3.1034 no . 1_655
H28D H38B 3.4558 no . 1_655
H28E F1 3.1947 no . 1_655
H28E C10 3.4364 no . 2_766
H28E C11 3.5374 no . 2_766
H28E C38 3.5852 no . 1_655
H28E H10A 3.2607 no . 2_766
H28E H10C 2.8040 no . 2_766
H28E H11B 3.2903 no . 2_766
H28E H11C 2.9922 no . 2_766
H28E H15 3.1119 no . 1_655
H28E H16 3.0478 no . 1_655
H28E H38A 3.3760 no . 1_655
H28E H38B 2.9745 no . 1_655
H28A C17 3.0461 no . 2_765
H28A C18 3.3724 no . 2_765
H28A H8A 3.5874 no . 1_665
H28A H8B 3.5644 no . 1_665
H28A H16 3.4373 no . 1_655
H28A H17A 2.9785 no . 2_765
H28A H17B 2.4733 no . 2_765
H28A H18A 3.3535 no . 2_765
H28A H18B 3.0670 no . 2_765
H28A H38A 3.1315 no . 1_655
H28A H38B 3.4797 no . 1_655
H28B F1 3.1759 no . 1_655
H28B C10 3.4633 no . 2_766
H28B C11 3.5731 no . 2_766
H28B H10A 3.2916 no . 2_766
H28B H10C 2.8234 no . 2_766
H28B H11B 3.3303 no . 2_766
H28B H11C 3.0219 no . 2_766
H28B H15 3.1120 no . 1_655
H28B H16 3.0218 no . 1_655
H28B H38A 3.3991 no . 1_655
H28B H38B 3.0103 no . 1_655
H28C C8 3.4242 no . 1_665
H28C C11 3.3602 no . 2_766
H28C H3 3.3697 no . 1_665
H28C H8A 2.7744 no . 1_665
H28C H8B 3.2126 no . 1_665
H28C H11B 3.0290 no . 2_766
H28C H11C 2.7911 no . 2_766
H28C H38A 3.3037 no . 1_655
H28C H38B 3.0690 no . 1_655
C28A H8A 3.5817 no . 1_665
C28A H11C 3.2701 no . 2_766
C28A H17B 3.4214 no . 2_765
C28A H38A 3.4692 no . 1_655
C28A H38B 3.3655 no . 1_655

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

#==============================================================================
# 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
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 1000751'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_5

_chemical_formula_sum            'C23 H36 F N2 Rh'
_chemical_formula_moiety         'C23 H36 F N2 Rh'
_chemical_formula_weight         462.45
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   10.995(3)
_cell_length_b                   16.868(4)
_cell_length_c                   11.682(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.162(7)
_cell_angle_gamma                90.0000
_cell_volume                     2144.6(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6918
_cell_measurement_theta_min      2.14
_cell_measurement_theta_max      25.35
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968.00
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_T_max  0.976

#==============================================================================
# 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            13362
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_theta_min         1.871
_diffrn_reflns_theta_max         25.367
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       14
_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             3903
_reflns_number_gt                3139
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0821
_refine_ls_wR_factor_gt          0.0763
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3903
_refine_ls_number_parameters     244
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0298P)²+0.0000P] 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         0.67
_refine_diff_density_min         -0.74
_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)
;
F F 0.0171 0.0103
;
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)
;
Rh Rh -1.1178 0.9187
;
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
Rh1 Rh 0.88222(3) 0.55987(2) 0.22038(2) 0.02295(12) Uani 1 4 d . . .
F1 F 0.8784(2) 0.65690(12) 0.11887(18) 0.0398(6) Uani 1 4 d . . .
N2 N 0.9152(3) 0.67221(16) 0.4298(2) 0.0235(7) Uani 1 4 d . . .
N5 N 1.0883(3) 0.63904(16) 0.3810(2) 0.0255(7) Uani 1 4 d . . .
C1 C 0.9652(3) 0.62646(19) 0.3529(3) 0.0247(8) Uani 1 4 d . . .
C3 C 1.0040(3) 0.7125(2) 0.5032(3) 0.0264(8) Uani 1 4 d . . .
C4 C 1.1131(3) 0.6922(2) 0.4726(3) 0.0279(9) Uani 1 4 d . . .
C6 C 0.7820(3) 0.6848(2) 0.4242(3) 0.0254(8) Uani 1 4 d . . .
C7 C 0.7478(3) 0.7678(2) 0.3777(3) 0.0290(9) Uani 1 4 d . . .
C8 C 0.6104(3) 0.7836(2) 0.3715(3) 0.0373(10) Uani 1 4 d . . .
C9 C 0.5675(4) 0.7683(2) 0.4889(3) 0.0418(11) Uani 1 4 d . . .
C10 C 0.6024(3) 0.6855(2) 0.5338(3) 0.0359(10) Uani 1 4 d . . .
C11 C 0.7415(3) 0.6726(2) 0.5430(3) 0.0284(9) Uani 1 4 d . . .
C12 C 1.1780(3) 0.6117(2) 0.3070(3) 0.0306(9) Uani 1 4 d . . .
C13 C 1.2800(4) 0.5625(2) 0.3697(4) 0.0445(12) Uani 1 4 d . . .
C14 C 1.3607(4) 0.5312(3) 0.2828(4) 0.0549(13) Uani 1 4 d . . .
C15 C 1.4118(4) 0.5992(3) 0.2194(4) 0.0452(11) Uani 1 4 d . . .
C16 C 1.3128(4) 0.6533(3) 0.1627(3) 0.0419(11) Uani 1 4 d . . .
C17 C 1.2297(4) 0.6820(2) 0.2481(3) 0.0375(10) Uani 1 4 d . . .
C21 C 0.8345(4) 0.4675(2) 0.3258(3) 0.0338(10) Uani 1 4 d . . .
C22 C 0.9546(4) 0.4560(2) 0.3038(3) 0.0326(10) Uani 1 4 d . . .
C23 C 0.9958(4) 0.4001(2) 0.2163(3) 0.0420(11) Uani 1 4 d . . .
C24 C 0.9149(4) 0.4014(2) 0.0987(3) 0.0341(10) Uani 1 4 d . . .
C25 C 0.8574(3) 0.4810(2) 0.0693(3) 0.0300(9) Uani 1 4 d . . .
C26 C 0.7439(3) 0.5033(2) 0.0936(3) 0.0307(9) Uani 1 4 d . . .
C27 C 0.6633(4) 0.4510(2) 0.1569(4) 0.0411(11) Uani 1 4 d . . .
C28 C 0.7266(4) 0.4187(2) 0.2699(4) 0.0447(11) Uani 1 4 d . . .
H3 H 0.99049 0.74773 0.56361 0.0316 Uiso 1 4 calc R . .
H4 H 1.19162 0.71054 0.50667 0.0334 Uiso 1 4 calc R . .
H6 H 0.73839 0.64513 0.36944 0.0305 Uiso 1 4 calc R . .
H7A H 0.79408 0.80768 0.42863 0.0348 Uiso 1 4 calc R . .
H7B H 0.77177 0.77332 0.29957 0.0348 Uiso 1 4 calc R . .
H8A H 0.56444 0.74874 0.31227 0.0448 Uiso 1 4 calc R . .
H8B H 0.59276 0.83929 0.34804 0.0448 Uiso 1 4 calc R . .
H9A H 0.60509 0.80806 0.54552 0.0502 Uiso 1 4 calc R . .
H9B H 0.47713 0.77457 0.48104 0.0502 Uiso 1 4 calc R . .
H10A H 0.55911 0.64552 0.4808 0.0431 Uiso 1 4 calc R . .
H10B H 0.57631 0.67828 0.61087 0.0431 Uiso 1 4 calc R . .
H11A H 0.78502 0.71054 0.5992 0.0340 Uiso 1 4 calc R . .
H11B H 0.76256 0.61819 0.57087 0.0340 Uiso 1 4 calc R . .
H12 H 1.13264 0.57776 0.24487 0.0368 Uiso 1 4 calc R . .
H13A H 1.2453 0.5175 0.40889 0.0534 Uiso 1 4 calc R . .
H13B H 1.33017 0.59503 0.42924 0.0534 Uiso 1 4 calc R . .
H14A H 1.42927 0.4997 0.32413 0.0659 Uiso 1 4 calc R . .
H14B H 1.31135 0.49596 0.22637 0.0659 Uiso 1 4 calc R . .
H15A H 1.46976 0.63007 0.27481 0.0542 Uiso 1 4 calc R . .
H15B H 1.4581 0.57747 0.15974 0.0542 Uiso 1 4 calc R . .
H16A H 1.26268 0.6248 0.09844 0.0503 Uiso 1 4 calc R . .
H16B H 1.35091 0.69955 0.12975 0.0503 Uiso 1 4 calc R . .
H17A H 1.27714 0.71635 0.30702 0.0450 Uiso 1 4 calc R . .
H17B H 1.16143 0.7137 0.2067 0.0450 Uiso 1 4 calc R . .
H23A H 0.99685 0.34548 0.24761 0.0504 Uiso 1 4 calc R . .
H23B H 1.08091 0.41377 0.20539 0.0504 Uiso 1 4 calc R . .
H24A H 0.96526 0.38638 0.03821 0.0409 Uiso 1 4 calc R . .
H24B H 0.8491 0.36129 0.09834 0.0409 Uiso 1 4 calc R . .
H27A H 0.59065 0.48192 0.17176 0.0493 Uiso 1 4 calc R . .
H27B H 0.63356 0.40601 0.10609 0.0493 Uiso 1 4 calc R . .
H28A H 0.7557 0.36439 0.25674 0.0536 Uiso 1 4 calc R . .
H28B H 0.66566 0.41482 0.32445 0.0536 Uiso 1 4 calc R . .
H21 H 0.81957 0.50799 0.37856 0.0405 Uiso 1 4 calc R . .
H22 H 1.01676 0.48657 0.34844 0.0391 Uiso 1 4 calc R . .
H25 H 0.90262 0.51826 0.03134 0.0360 Uiso 1 4 calc R . .
H26 H 0.71414 0.55443 0.06951 0.0369 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    'DIRDIF99-PATTY (Gould, et al., 1999)'
_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
Rh1 F1 2.018(2) yes . .
Rh1 C1 2.022(3) yes . .
Rh1 C21 2.099(4) yes . .
Rh1 C22 2.105(3) yes . .
Rh1 C25 2.196(3) yes . .
Rh1 C26 2.185(3) yes . .
N2 C1 1.358(5) yes . .
N2 C3 1.384(4) yes . .
N2 C6 1.472(4) yes . .
N5 C1 1.364(5) yes . .
N5 C4 1.393(4) yes . .
N5 C12 1.475(5) yes . .
C3 C4 1.343(5) yes . .
C6 C7 1.528(5) yes . .
C6 C11 1.531(5) yes . .
C7 C8 1.526(5) yes . .
C8 C9 1.535(6) yes . .
C9 C10 1.523(6) yes . .
C10 C11 1.533(5) yes . .
C12 C13 1.501(5) yes . .
C12 C17 1.521(5) yes . .
C13 C14 1.533(7) yes . .
C14 C15 1.516(6) yes . .
C15 C16 1.500(6) yes . .
C16 C17 1.524(6) yes . .
C21 C22 1.395(6) yes . .
C21 C28 1.513(6) yes . .
C22 C23 1.508(6) yes . .
C23 C24 1.527(5) yes . .
C24 C25 1.503(5) yes . .
C25 C26 1.372(5) yes . .
C26 C27 1.515(6) yes . .
C27 C28 1.504(6) yes . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C6 H6 1.000 no . .
C7 H7A 0.990 no . .
C7 H7B 0.990 no . .
C8 H8A 0.990 no . .
C8 H8B 0.990 no . .
C9 H9A 0.990 no . .
C9 H9B 0.990 no . .
C10 H10A 0.990 no . .
C10 H10B 0.990 no . .
C11 H11A 0.990 no . .
C11 H11B 0.990 no . .
C12 H12 1.000 no . .
C13 H13A 0.990 no . .
C13 H13B 0.990 no . .
C14 H14A 0.990 no . .
C14 H14B 0.990 no . .
C15 H15A 0.990 no . .
C15 H15B 0.990 no . .
C16 H16A 0.990 no . .
C16 H16B 0.990 no . .
C17 H17A 0.990 no . .
C17 H17B 0.990 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23A 0.990 no . .
C23 H23B 0.990 no . .
C24 H24A 0.990 no . .
C24 H24B 0.990 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C27 H27A 0.990 no . .
C27 H27B 0.990 no . .
C28 H28A 0.990 no . .
C28 H28B 0.990 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
F1 Rh1 C1 88.20(11) yes . . .
F1 Rh1 C21 163.94(13) yes . . .
F1 Rh1 C22 157.19(13) yes . . .
F1 Rh1 C25 91.69(11) yes . . .
F1 Rh1 C26 90.08(11) yes . . .
C1 Rh1 C21 94.98(14) yes . . .
C1 Rh1 C22 90.45(13) yes . . .
C1 Rh1 C25 160.54(15) yes . . .
C1 Rh1 C26 162.94(14) yes . . .
C21 Rh1 C22 38.76(16) yes . . .
C21 Rh1 C25 90.48(14) yes . . .
C21 Rh1 C26 82.27(14) yes . . .
C22 Rh1 C25 82.16(13) yes . . .
C22 Rh1 C26 97.58(14) yes . . .
C25 Rh1 C26 36.48(14) yes . . .
C1 N2 C3 111.9(3) yes . . .
C1 N2 C6 123.1(3) yes . . .
C3 N2 C6 124.5(3) yes . . .
C1 N5 C4 111.4(3) yes . . .
C1 N5 C12 122.3(3) yes . . .
C4 N5 C12 125.3(3) yes . . .
Rh1 C1 N2 129.8(3) yes . . .
Rh1 C1 N5 126.5(3) yes . . .
N2 C1 N5 103.5(3) yes . . .
N2 C3 C4 106.7(3) yes . . .
N5 C4 C3 106.5(3) yes . . .
N2 C6 C7 109.9(3) yes . . .
N2 C6 C11 110.8(3) yes . . .
C7 C6 C11 110.9(3) yes . . .
C6 C7 C8 111.7(3) yes . . .
C7 C8 C9 110.8(3) yes . . .
C8 C9 C10 111.6(3) yes . . .
C9 C10 C11 110.8(3) yes . . .
C6 C11 C10 109.4(3) yes . . .
N5 C12 C13 113.7(3) yes . . .
N5 C12 C17 110.2(3) yes . . .
C13 C12 C17 110.5(3) yes . . .
C12 C13 C14 109.2(3) yes . . .
C13 C14 C15 110.6(3) yes . . .
C14 C15 C16 112.3(4) yes . . .
C15 C16 C17 111.7(3) yes . . .
C12 C17 C16 110.2(3) yes . . .
Rh1 C21 C22 70.9(2) yes . . .
Rh1 C21 C28 113.4(3) yes . . .
C22 C21 C28 123.4(3) yes . . .
Rh1 C22 C21 70.4(2) yes . . .
Rh1 C22 C23 109.7(2) yes . . .
C21 C22 C23 126.5(3) yes . . .
C22 C23 C24 114.1(3) yes . . .
C23 C24 C25 113.0(3) yes . . .
Rh1 C25 C24 111.0(2) yes . . .
Rh1 C25 C26 71.3(2) yes . . .
C24 C25 C26 124.4(3) yes . . .
Rh1 C26 C25 72.2(2) yes . . .
Rh1 C26 C27 108.8(2) yes . . .
C25 C26 C27 123.5(3) yes . . .
C26 C27 C28 114.2(3) yes . . .
C21 C28 C27 114.7(3) yes . . .
N2 C3 H3 126.636 no . . .
C4 C3 H3 126.645 no . . .
N5 C4 H4 126.739 no . . .
C3 C4 H4 126.744 no . . .
N2 C6 H6 108.345 no . . .
C7 C6 H6 108.357 no . . .
C11 C6 H6 108.349 no . . .
C6 C7 H7A 109.285 no . . .
C6 C7 H7B 109.289 no . . .
C8 C7 H7A 109.294 no . . .
C8 C7 H7B 109.284 no . . .
H7A C7 H7B 107.952 no . . .
C7 C8 H8A 109.480 no . . .
C7 C8 H8B 109.473 no . . .
C9 C8 H8A 109.469 no . . .
C9 C8 H8B 109.466 no . . .
H8A C8 H8B 108.056 no . . .
C8 C9 H9A 109.313 no . . .
C8 C9 H9B 109.314 no . . .
C10 C9 H9A 109.309 no . . .
C10 C9 H9B 109.306 no . . .
H9A C9 H9B 107.973 no . . .
C9 C10 H10A 109.495 no . . .
C9 C10 H10B 109.496 no . . .
C11 C10 H10A 109.495 no . . .
C11 C10 H10B 109.492 no . . .
H10A C10 H10B 108.065 no . . .
C6 C11 H11A 109.781 no . . .
C6 C11 H11B 109.785 no . . .
C10 C11 H11A 109.783 no . . .
C10 C11 H11B 109.794 no . . .
H11A C11 H11B 108.248 no . . .
N5 C12 H12 107.363 no . . .
C13 C12 H12 107.357 no . . .
C17 C12 H12 107.368 no . . .
C12 C13 H13A 109.828 no . . .
C12 C13 H13B 109.823 no . . .
C14 C13 H13A 109.836 no . . .
C14 C13 H13B 109.835 no . . .
H13A C13 H13B 108.261 no . . .
C13 C14 H14A 109.526 no . . .
C13 C14 H14B 109.524 no . . .
C15 C14 H14A 109.524 no . . .
C15 C14 H14B 109.523 no . . .
H14A C14 H14B 108.075 no . . .
C14 C15 H15A 109.136 no . . .
C14 C15 H15B 109.133 no . . .
C16 C15 H15A 109.146 no . . .
C16 C15 H15B 109.144 no . . .
H15A C15 H15B 107.866 no . . .
C15 C16 H16A 109.287 no . . .
C15 C16 H16B 109.287 no . . .
C17 C16 H16A 109.281 no . . .
C17 C16 H16B 109.286 no . . .
H16A C16 H16B 107.940 no . . .
C12 C17 H17A 109.621 no . . .
C12 C17 H17B 109.620 no . . .
C16 C17 H17A 109.612 no . . .
C16 C17 H17B 109.612 no . . .
H17A C17 H17B 108.142 no . . .
Rh1 C21 H21 85.823 no . . .
C22 C21 H21 118.290 no . . .
C28 C21 H21 118.303 no . . .
Rh1 C22 H22 89.901 no . . .
C21 C22 H22 116.756 no . . .
C23 C22 H22 116.759 no . . .
C22 C23 H23A 108.725 no . . .
C22 C23 H23B 108.724 no . . .
C24 C23 H23A 108.719 no . . .
C24 C23 H23B 108.725 no . . .
H23A C23 H23B 107.637 no . . .
C23 C24 H24A 108.976 no . . .
C23 C24 H24B 108.981 no . . .
C25 C24 H24A 108.983 no . . .
C25 C24 H24B 108.981 no . . .
H24A C24 H24B 107.778 no . . .
Rh1 C25 H25 87.704 no . . .
C24 C25 H25 117.813 no . . .
C26 C25 H25 117.810 no . . .
Rh1 C26 H26 88.983 no . . .
C25 C26 H26 118.236 no . . .
C27 C26 H26 118.226 no . . .
C26 C27 H27A 108.707 no . . .
C26 C27 H27B 108.714 no . . .
C28 C27 H27A 108.708 no . . .
C28 C27 H27B 108.709 no . . .
H27A C27 H27B 107.625 no . . .
C21 C28 H28A 108.585 no . . .
C21 C28 H28B 108.580 no . . .
C27 C28 H28A 108.585 no . . .
C27 C28 H28B 108.581 no . . .
H28A C28 H28B 107.556 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
F1 Rh1 C1 N2 87.8(3) no . . . .
F1 Rh1 C1 N5 -87.9(2) no . . . .
F1 Rh1 C22 C21 -176.15(19) no . . . .
F1 Rh1 C22 C23 -53.3(4) no . . . .
F1 Rh1 C25 C24 151.6(2) no . . . .
F1 Rh1 C25 C26 -87.84(14) no . . . .
F1 Rh1 C26 C25 92.74(14) no . . . .
F1 Rh1 C26 C27 -147.02(19) no . . . .
C1 Rh1 C21 C22 -84.50(16) no . . . .
C1 Rh1 C21 C28 156.5(2) no . . . .
C21 Rh1 C1 N2 -76.4(3) no . . . .
C21 Rh1 C1 N5 107.8(3) no . . . .
C1 Rh1 C22 C21 97.40(16) no . . . .
C1 Rh1 C22 C23 -139.7(2) no . . . .
C22 Rh1 C1 N2 -114.9(3) no . . . .
C22 Rh1 C1 N5 69.3(3) no . . . .
C21 Rh1 C22 C21 0.00(16) no . . . .
C21 Rh1 C22 C23 122.9(3) no . . . .
C22 Rh1 C21 C22 0.00(15) no . . . .
C22 Rh1 C21 C28 -119.0(3) no . . . .
C21 Rh1 C25 C24 -44.3(2) no . . . .
C21 Rh1 C25 C26 76.25(16) no . . . .
C25 Rh1 C21 C22 76.80(16) no . . . .
C25 Rh1 C21 C28 -42.2(2) no . . . .
C21 Rh1 C26 C25 -101.41(17) no . . . .
C21 Rh1 C26 C27 18.8(2) no . . . .
C26 Rh1 C21 C22 112.45(16) no . . . .
C26 Rh1 C21 C28 -6.6(2) no . . . .
C22 Rh1 C25 C24 -6.4(2) no . . . .
C22 Rh1 C25 C26 114.22(18) no . . . .
C25 Rh1 C22 C21 -100.67(16) no . . . .
C25 Rh1 C22 C23 22.2(2) no . . . .
C22 Rh1 C26 C25 -65.70(18) no . . . .
C22 Rh1 C26 C27 54.5(2) no . . . .
C26 Rh1 C22 C21 -67.50(16) no . . . .
C26 Rh1 C22 C23 55.4(2) no . . . .
C25 Rh1 C26 C25 0.00(15) no . . . .
C25 Rh1 C26 C27 120.2(3) no . . . .
C26 Rh1 C25 C24 -120.6(3) no . . . .
C26 Rh1 C25 C26 0.00(16) no . . . .
C1 N2 C3 C4 0.1(4) no . . . .
C3 N2 C1 Rh1 -176.2(2) no . . . .
C3 N2 C1 N5 0.4(3) no . . . .
C1 N2 C6 C7 -104.8(3) no . . . .
C1 N2 C6 C11 132.2(3) no . . . .
C6 N2 C1 Rh1 -3.7(5) no . . . .
C6 N2 C1 N5 172.8(3) no . . . .
C3 N2 C6 C7 66.7(4) no . . . .
C3 N2 C6 C11 -56.3(4) no . . . .
C6 N2 C3 C4 -172.2(3) no . . . .
C1 N5 C4 C3 0.8(4) no . . . .
C4 N5 C1 Rh1 176.0(2) no . . . .
C4 N5 C1 N2 -0.7(3) no . . . .
C1 N5 C12 C13 -126.9(3) no . . . .
C1 N5 C12 C17 108.4(3) no . . . .
C12 N5 C1 Rh1 7.4(4) no . . . .
C12 N5 C1 N2 -169.3(3) no . . . .
C4 N5 C12 C13 66.2(4) no . . . .
C4 N5 C12 C17 -58.6(4) no . . . .
C12 N5 C4 C3 168.9(3) no . . . .
N2 C3 C4 N5 -0.5(3) no . . . .
N2 C6 C7 C8 -179.5(2) no . . . .
N2 C6 C11 C10 -179.5(2) no . . . .
C7 C6 C11 C10 58.1(3) no . . . .
C11 C6 C7 C8 -56.6(3) no . . . .
C6 C7 C8 C9 53.9(4) no . . . .
C7 C8 C9 C10 -54.3(4) no . . . .
C8 C9 C10 C11 57.0(4) no . . . .
C9 C10 C11 C6 -58.4(4) no . . . .
N5 C12 C13 C14 174.9(2) no . . . .
N5 C12 C17 C16 -174.5(2) no . . . .
C13 C12 C17 C16 58.9(4) no . . . .
C17 C12 C13 C14 -60.5(4) no . . . .
C12 C13 C14 C15 57.8(4) no . . . .
C13 C14 C15 C16 -54.5(4) no . . . .
C14 C15 C16 C17 53.0(4) no . . . .
C15 C16 C17 C12 -54.5(4) no . . . .
Rh1 C21 C22 Rh1 0.0 no . . . .
Rh1 C21 C22 C23 -100.5(3) no . . . .
Rh1 C21 C28 C27 -7.5(4) no . . . .
C22 C21 C28 C27 -89.3(4) no . . . .
C28 C21 C22 Rh1 105.9(4) no . . . .
C28 C21 C22 C23 5.4(6) no . . . .
Rh1 C22 C23 C24 -35.4(4) no . . . .
C21 C22 C23 C24 44.3(5) no . . . .
C22 C23 C24 C25 30.8(5) no . . . .
C23 C24 C25 Rh1 -10.9(4) no . . . .
C23 C24 C25 C26 -92.1(4) no . . . .
Rh1 C25 C26 Rh1 0.0 no . . . .
Rh1 C25 C26 C27 -101.2(3) no . . . .
C24 C25 C26 Rh1 103.1(3) no . . . .
C24 C25 C26 C27 1.9(5) no . . . .
Rh1 C26 C27 C28 -28.4(4) no . . . .
C25 C26 C27 C28 52.3(5) no . . . .
C26 C27 C28 C21 24.4(5) 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
Rh1 C6 3.474(4) no . .
Rh1 C12 3.381(4) no . .
F1 N5 3.576(3) no . .
N2 C12 3.553(5) no . .
N5 C6 3.561(5) no . .
N5 C22 3.482(4) no . .
C1 C7 3.417(5) no . .
C1 C17 3.442(6) no . .
C3 C7 3.127(5) no . .
C3 C11 3.063(5) no . .
C4 C13 3.199(6) no . .
C4 C17 3.083(5) no . .
C6 C9 2.937(5) no . .
C7 C10 2.939(5) no . .
C8 C11 2.963(5) no . .
C12 C15 2.906(6) no . .
C12 C22 3.592(5) no . .
C13 C16 2.927(6) no . .
C14 C17 2.923(6) no . .
C21 C24 3.119(6) no . .
C22 C27 3.413(6) no . .
C23 C26 3.411(5) no . .
C23 C28 3.127(6) no . .
C24 C27 3.058(6) no . .
C24 C28 3.091(6) no . .
C25 C28 3.101(6) no . .
F1 C3 3.019(4) no . 4_564
F1 C6 3.569(4) no . 4_564
F1 C7 3.235(4) no . 4_564
F1 C11 3.308(4) no . 4_564
C3 F1 3.019(4) no . 4_565
C3 C24 3.558(5) no . 2_755
C4 C21 3.571(5) no . 3_766
C6 F1 3.569(4) no . 4_565
C7 F1 3.235(4) no . 4_565
C11 F1 3.308(4) no . 4_565
C21 C4 3.571(5) no . 3_766
C24 C3 3.558(5) no . 2_745
Rh1 H6 2.8954 no . .
Rh1 H12 2.7442 no . .
Rh1 H23B 3.3144 no . .
Rh1 H27A 3.4369 no . .
F1 H6 3.5009 no . .
F1 H7B 3.2233 no . .
F1 H12 3.2548 no . .
F1 H17B 3.2784 no . .
F1 H25 2.5812 no . .
F1 H26 2.5073 no . .
N2 H4 3.1126 no . .
N2 H7A 2.6439 no . .
N2 H7B 2.6508 no . .
N2 H11A 2.6812 no . .
N2 H11B 2.6738 no . .
N2 H21 2.9930 no . .
N2 H22 3.5010 no . .
N5 H3 3.1178 no . .
N5 H13A 2.6700 no . .
N5 H13B 2.7412 no . .
N5 H17A 2.6957 no . .
N5 H17B 2.6157 no . .
N5 H22 2.7006 no . .
C1 H3 3.1824 no . .
C1 H4 3.1887 no . .
C1 H6 2.5480 no . .
C1 H7B 3.2667 no . .
C1 H12 2.5131 no . .
C1 H13A 3.5664 no . .
C1 H17B 3.2837 no . .
C1 H21 2.6045 no . .
C1 H22 2.4292 no . .
C3 H6 3.3118 no . .
C3 H7A 2.8447 no . .
C3 H7B 3.3921 no . .
C3 H11A 2.7969 no . .
C3 H11B 3.2864 no . .
C4 H12 3.3185 no . .
C4 H13A 3.4149 no . .
C4 H13B 2.9977 no . .
C4 H17A 2.8549 no . .
C4 H17B 3.2448 no . .
C6 H3 2.8240 no . .
C6 H8A 2.7755 no . .
C6 H8B 3.3736 no . .
C6 H9A 3.3007 no . .
C6 H10A 2.7096 no . .
C6 H10B 3.3589 no . .
C6 H21 3.0687 no . .
C7 H3 3.2098 no . .
C7 H9A 2.7642 no . .
C7 H9B 3.3687 no . .
C7 H10A 3.2735 no . .
C7 H11A 2.7370 no . .
C7 H11B 3.3731 no . .
C8 H6 2.7286 no . .
C8 H10A 2.7529 no . .
C8 H10B 3.3787 no . .
C8 H11A 3.2911 no . .
C9 H6 3.2470 no . .
C9 H7A 2.7648 no . .
C9 H7B 3.3701 no . .
C9 H11A 2.7306 no . .
C9 H11B 3.3686 no . .
C10 H6 2.6835 no . .
C10 H7A 3.3073 no . .
C10 H8A 2.7758 no . .
C10 H8B 3.3749 no . .
C11 H3 2.9954 no . .
C11 H7A 2.7445 no . .
C11 H7B 3.3697 no . .
C11 H8A 3.3491 no . .
C11 H9A 2.7358 no . .
C11 H9B 3.3668 no . .
C11 H21 3.5504 no . .
C12 H4 2.8539 no . .
C12 H14A 3.3298 no . .
C12 H14B 2.6910 no . .
C12 H15A 3.2971 no . .
C12 H16A 2.7373 no . .
C12 H16B 3.3485 no . .
C12 H22 2.8421 no . .
C13 H4 3.1913 no . .
C13 H15A 2.7455 no . .
C13 H15B 3.3582 no . .
C13 H16A 3.3185 no . .
C13 H17A 2.6960 no . .
C13 H17B 3.3361 no . .
C13 H22 3.1426 no . .
C14 H12 2.6046 no . .
C14 H16A 2.7633 no . .
C14 H16B 3.3499 no . .
C14 H17A 3.2794 no . .
C15 H12 3.1459 no . .
C15 H13A 3.3612 no . .
C15 H13B 2.7281 no . .
C15 H17A 2.7524 no . .
C15 H17B 3.3488 no . .
C16 H12 2.6465 no . .
C16 H13B 3.2441 no . .
C16 H14A 3.3496 no . .
C16 H14B 2.7562 no . .
C17 H4 3.1450 no . .
C17 H13A 3.3415 no . .
C17 H13B 2.6808 no . .
C17 H14B 3.2836 no . .
C17 H15A 2.7564 no . .
C17 H15B 3.3491 no . .
C21 H6 3.2418 no . .
C21 H23A 2.9529 no . .
C21 H23B 3.3501 no . .
C21 H24B 3.2271 no . .
C21 H27A 3.0187 no . .
C21 H27B 3.3061 no . .
C21 H26 3.4261 no . .
C22 H12 2.9837 no . .
C22 H13A 3.4178 no . .
C22 H24A 3.3352 no . .
C22 H24B 2.9785 no . .
C22 H28A 2.6712 no . .
C22 H28B 3.2947 no . .
C22 H25 3.3230 no . .
C23 H12 3.3496 no . .
C23 H28A 2.8119 no . .
C23 H21 3.4211 no . .
C23 H25 3.0108 no . .
C24 H27B 3.1081 no . .
C24 H28A 2.7896 no . .
C24 H22 3.3023 no . .
C24 H26 3.3826 no . .
C25 H23A 3.3177 no . .
C25 H23B 2.9571 no . .
C25 H27A 3.3210 no . .
C25 H27B 2.8528 no . .
C25 H28A 3.2566 no . .
C25 H22 3.4773 no . .
C26 H24A 3.2688 no . .
C26 H24B 2.6582 no . .
C26 H28A 3.0120 no . .
C26 H28B 3.3013 no . .
C26 H21 3.3153 no . .
C27 H24B 2.7068 no . .
C27 H21 3.0526 no . .
C27 H25 3.3847 no . .
C28 H23A 3.2628 no . .
C28 H24B 2.7451 no . .
C28 H22 3.3915 no . .
C28 H26 3.2629 no . .
H3 H4 2.4787 no . .
H3 H7A 2.6843 no . .
H3 H11A 2.4366 no . .
H3 H11B 3.3351 no . .
H4 H13A 3.5281 no . .
H4 H13B 2.7068 no . .
H4 H17A 2.6374 no . .
H4 H17B 3.4730 no . .
H6 H7A 2.8725 no . .
H6 H7B 2.3583 no . .
H6 H8A 2.6069 no . .
H6 H10A 2.5112 no . .
H6 H10B 3.5874 no . .
H6 H11A 2.8798 no . .
H6 H11B 2.3741 no . .
H6 H21 2.4764 no . .
H7A H8A 2.8700 no . .
H7A H8B 2.3406 no . .
H7A H9A 2.6435 no . .
H7A H11A 2.5926 no . .
H7B H8A 2.3423 no . .
H7B H8B 2.3978 no . .
H8A H9A 2.8774 no . .
H8A H9B 2.3528 no . .
H8A H10A 2.6351 no . .
H8B H9A 2.3513 no . .
H8B H9B 2.4048 no . .
H9A H10A 2.8699 no . .
H9A H10B 2.3546 no . .
H9A H11A 2.5809 no . .
H9B H10A 2.3563 no . .
H9B H10B 2.3786 no . .
H10A H11A 2.8827 no . .
H10A H11B 2.3781 no . .
H10B H11A 2.3811 no . .
H10B H11B 2.3898 no . .
H11B H21 3.0487 no . .
H12 H13A 2.3590 no . .
H12 H13B 2.8482 no . .
H12 H14A 3.5172 no . .
H12 H14B 2.4356 no . .
H12 H16A 2.5088 no . .
H12 H16B 3.5644 no . .
H12 H17A 2.8617 no . .
H12 H17B 2.3659 no . .
H12 H23B 2.8485 no . .
H12 H22 2.4271 no . .
H12 H25 3.4401 no . .
H13A H14A 2.3939 no . .
H13A H14B 2.3759 no . .
H13A H17A 3.5928 no . .
H13A H23B 3.2802 no . .
H13A H22 2.5654 no . .
H13B H14A 2.3792 no . .
H13B H14B 2.8831 no . .
H13B H15A 2.5972 no . .
H13B H17A 2.5160 no . .
H13B H17B 3.5830 no . .
H14A H15A 2.3322 no . .
H14A H15B 2.3837 no . .
H14B H15A 2.8621 no . .
H14B H15B 2.3359 no . .
H14B H16A 2.6488 no . .
H14B H23B 2.8680 no . .
H15A H16A 2.8469 no . .
H15A H16B 2.3074 no . .
H15A H17A 2.6403 no . .
H15B H16A 2.3087 no . .
H15B H16B 2.3739 no . .
H16A H17A 2.8700 no . .
H16A H17B 2.3425 no . .
H16B H17A 2.3459 no . .
H16B H17B 2.3952 no . .
H23A H24A 2.5177 no . .
H23A H24B 2.2240 no . .
H23A H28A 2.6877 no . .
H23A H22 2.6507 no . .
H23B H24A 2.2224 no . .
H23B H24B 2.8176 no . .
H23B H22 2.2655 no . .
H23B H25 3.1546 no . .
H24A H25 2.3268 no . .
H24B H27B 2.5009 no . .
H24B H28A 2.2407 no . .
H24B H25 2.8462 no . .
H24B H26 3.5760 no . .
H27A H28A 2.7745 no . .
H27A H28B 2.1737 no . .
H27A H21 3.2616 no . .
H27A H26 2.2862 no . .
H27B H28A 2.1731 no . .
H27B H28B 2.5293 no . .
H27B H26 2.7098 no . .
H28A H21 2.8464 no . .
H28A H22 3.5723 no . .
H28B H21 2.3301 no . .
H21 H22 2.2741 no . .
H25 H26 2.2645 no . .
F1 H3 2.1793 no . 4_564
F1 H7A 2.3601 no . 4_564
F1 H9A 3.0633 no . 4_564
F1 H11A 2.4577 no . 4_564
F1 H24A 2.7839 no . 3_765
C3 H17B 3.0045 no . 4_565
C3 H23A 3.0721 no . 3_766
C3 H24A 2.9993 no . 2_755
C3 H24B 3.2950 no . 2_755
C4 H16B 3.4899 no . 4_565
C4 H17B 3.1413 no . 4_565
C4 H24A 3.3841 no . 2_755
C4 H24B 3.0149 no . 2_755
C4 H28A 3.4202 no . 3_766
C7 H10B 3.5262 no . 4_564
C7 H11A 3.3564 no . 4_564
C7 H23A 3.5932 no . 2_755
C7 H23B 3.3279 no . 2_755
C8 H10B 3.0817 no . 4_564
C8 H15A 3.1427 no . 1_455
C8 H27B 3.4247 no . 2_655
C9 H15A 3.4763 no . 1_455
C9 H15B 3.5883 no . 4_465
C9 H16B 3.1275 no . 4_465
C9 H27B 3.2888 no . 2_655
C9 H26 3.4636 no . 4_565
C10 H7B 3.4565 no . 4_565
C10 H8A 3.5174 no . 4_565
C10 H13B 3.4262 no . 1_455
C10 H14A 3.5767 no . 3_766
C10 H15A 3.3016 no . 1_455
C11 H7B 3.1050 no . 4_565
C11 H13A 3.2550 no . 3_766
C11 H23A 3.5146 no . 3_766
C11 H23B 3.5975 no . 3_766
C13 H10A 3.4542 no . 1_655
C13 H11B 3.1749 no . 3_766
C13 H28B 3.5582 no . 3_766
C13 H21 3.4889 no . 3_766
C14 H10A 3.5209 no . 1_655
C14 H11B 3.4295 no . 3_766
C14 H27A 3.1145 no . 1_655
C15 H8A 3.1374 no . 1_655
C15 H9A 3.5098 no . 4_664
C15 H10A 3.3400 no . 1_655
C15 H27A 2.8985 no . 1_655
C16 H4 3.1123 no . 4_564
C16 H8A 3.4542 no . 1_655
C16 H9B 3.2160 no . 4_664
C16 H24B 3.3146 no . 3_765
C16 H27B 3.4257 no . 3_765
C17 H3 3.3700 no . 4_564
C17 H4 3.3285 no . 4_564
C17 H28A 3.0819 no . 2_755
C21 H13A 3.3485 no . 3_766
C22 H11B 3.4766 no . 3_766
C23 H3 3.5688 no . 3_766
C23 H7A 3.4269 no . 2_745
C23 H7B 3.3573 no . 2_745
C23 H11A 3.5298 no . 3_766
C23 H11B 3.3854 no . 3_766
C23 H25 3.5260 no . 3_765
C24 H3 3.4571 no . 2_745
C24 H4 3.5831 no . 2_745
C24 H16A 2.8342 no . 3_765
C24 H25 3.0056 no . 3_765
C25 H16A 2.8336 no . 3_765
C25 H24A 3.3292 no . 3_765
C25 H25 3.0377 no . 3_765
C26 H9A 3.5384 no . 4_564
C26 H15B 3.5666 no . 1_455
C26 H16A 3.1090 no . 3_765
C27 H8B 3.3817 no . 2_645
C27 H14A 3.5414 no . 1_455
C27 H15B 3.1089 no . 1_455
C27 H16A 3.4469 no . 3_765
C28 H4 3.4221 no . 3_766
C28 H17A 3.5286 no . 2_745
H3 F1 2.1793 no . 4_565
H3 C17 3.3700 no . 4_565
H3 C23 3.5688 no . 3_766
H3 C24 3.4571 no . 2_755
H3 H17B 2.4203 no . 4_565
H3 H23A 2.6958 no . 3_766
H3 H24A 2.6992 no . 2_755
H3 H24B 3.3625 no . 2_755
H4 C16 3.1123 no . 4_565
H4 C17 3.3285 no . 4_565
H4 C24 3.5831 no . 2_755
H4 C28 3.4221 no . 3_766
H4 H9B 3.3731 no . 1_655
H4 H16A 3.0392 no . 4_565
H4 H16B 2.5923 no . 4_565
H4 H17B 2.7246 no . 4_565
H4 H24A 3.4339 no . 2_755
H4 H24B 2.8312 no . 2_755
H4 H28A 3.0194 no . 3_766
H4 H28B 3.1539 no . 3_766
H6 H15A 3.0138 no . 1_455
H7A F1 2.3601 no . 4_565
H7A C23 3.4269 no . 2_755
H7A H23A 3.3575 no . 2_755
H7A H23B 2.8555 no . 2_755
H7A H24A 2.9365 no . 2_755
H7A H25 3.3284 no . 4_565
H7A H26 3.0499 no . 4_565
H7B C10 3.4565 no . 4_564
H7B C11 3.1050 no . 4_564
H7B C23 3.3573 no . 2_755
H7B H9A 3.5364 no . 4_564
H7B H10B 2.9663 no . 4_564
H7B H11A 2.3813 no . 4_564
H7B H11B 3.2280 no . 4_564
H7B H23A 2.9421 no . 2_755
H7B H23B 2.8752 no . 2_755
H8A C10 3.5174 no . 4_564
H8A C15 3.1374 no . 1_455
H8A C16 3.4542 no . 1_455
H8A H9A 3.3501 no . 4_564
H8A H10B 2.6748 no . 4_564
H8A H15A 2.2700 no . 1_455
H8A H15B 3.5067 no . 1_455
H8A H16B 3.0537 no . 1_455
H8A H17A 3.1978 no . 1_455
H8B C27 3.3817 no . 2_655
H8B H10B 2.7666 no . 4_564
H8B H14A 3.3596 no . 2_755
H8B H14B 3.0185 no . 2_755
H8B H27A 3.1267 no . 2_655
H8B H27B 2.8504 no . 2_655
H8B H28B 3.4830 no . 2_655
H8B H26 3.2723 no . 4_565
H9A F1 3.0633 no . 4_565
H9A C15 3.5098 no . 4_465
H9A C26 3.5384 no . 4_565
H9A H7B 3.5364 no . 4_565
H9A H8A 3.3501 no . 4_565
H9A H15A 3.4072 no . 4_465
H9A H15B 2.9552 no . 4_465
H9A H16B 3.0945 no . 4_465
H9A H27B 3.3812 no . 2_655
H9A H26 2.6079 no . 4_565
H9B C16 3.2160 no . 4_465
H9B H4 3.3731 no . 1_455
H9B H13B 3.4455 no . 1_455
H9B H15A 3.4200 no . 1_455
H9B H15B 3.2794 no . 4_465
H9B H16A 3.3526 no . 4_465
H9B H16B 2.4122 no . 4_465
H9B H17A 2.9433 no . 1_455
H9B H27B 2.6611 no . 2_655
H10A C13 3.4542 no . 1_455
H10A C14 3.5209 no . 1_455
H10A C15 3.3400 no . 1_455
H10A H13B 2.6446 no . 1_455
H10A H14A 3.2705 no . 1_455
H10A H14A 3.3357 no . 3_766
H10A H15A 2.4803 no . 1_455
H10B C7 3.5262 no . 4_565
H10B C8 3.0817 no . 4_565
H10B H7B 2.9663 no . 4_565
H10B H8A 2.6748 no . 4_565
H10B H8B 2.7666 no . 4_565
H10B H13B 3.4882 no . 1_455
H10B H14A 3.0995 no . 3_766
H10B H16B 3.2546 no . 4_465
H10B H28B 3.2690 no . 3_666
H11A F1 2.4577 no . 4_565
H11A C7 3.3564 no . 4_565
H11A C23 3.5298 no . 3_766
H11A H7B 2.3813 no . 4_565
H11A H23A 2.9375 no . 3_766
H11A H23B 3.2902 no . 3_766
H11B C13 3.1749 no . 3_766
H11B C14 3.4295 no . 3_766
H11B C22 3.4766 no . 3_766
H11B C23 3.3854 no . 3_766
H11B H7B 3.2280 no . 4_565
H11B H13A 2.3039 no . 3_766
H11B H14A 3.2622 no . 3_766
H11B H14B 3.2442 no . 3_766
H11B H23A 3.2057 no . 3_766
H11B H23B 2.9676 no . 3_766
H11B H22 3.0413 no . 3_766
H12 H24A 3.3836 no . 3_765
H12 H25 3.5818 no . 3_765
H13A C11 3.2550 no . 3_766
H13A C21 3.3485 no . 3_766
H13A H11B 2.3039 no . 3_766
H13A H28B 3.3315 no . 3_766
H13A H21 2.7132 no . 3_766
H13B C10 3.4262 no . 1_655
H13B H9B 3.4455 no . 1_655
H13B H10A 2.6446 no . 1_655
H13B H10B 3.4882 no . 1_655
H13B H28B 2.8759 no . 3_766
H13B H21 3.4382 no . 3_766
H14A C10 3.5767 no . 3_766
H14A C27 3.5414 no . 1_655
H14A H8B 3.3596 no . 2_745
H14A H10A 3.2705 no . 1_655
H14A H10A 3.3357 no . 3_766
H14A H10B 3.0995 no . 3_766
H14A H11B 3.2622 no . 3_766
H14A H27A 2.7024 no . 1_655
H14A H28B 2.9669 no . 1_655
H14B H8B 3.0185 no . 2_745
H14B H11B 3.2442 no . 3_766
H14B H27A 3.2326 no . 1_655
H14B H25 3.5559 no . 3_765
H14B H26 3.5316 no . 3_765
H15A C8 3.1427 no . 1_655
H15A C9 3.4763 no . 1_655
H15A C10 3.3016 no . 1_655
H15A H6 3.0138 no . 1_655
H15A H8A 2.2700 no . 1_655
H15A H9A 3.4072 no . 4_664
H15A H9B 3.4200 no . 1_655
H15A H10A 2.4803 no . 1_655
H15A H27A 3.1489 no . 1_655
H15B C9 3.5883 no . 4_664
H15B C26 3.5666 no . 1_655
H15B C27 3.1089 no . 1_655
H15B H8A 3.5067 no . 1_655
H15B H9A 2.9552 no . 4_664
H15B H9B 3.2794 no . 4_664
H15B H27A 2.1641 no . 1_655
H15B H27B 3.5809 no . 1_655
H15B H27B 3.1381 no . 3_765
H15B H26 3.1670 no . 1_655
H16A C24 2.8342 no . 3_765
H16A C25 2.8336 no . 3_765
H16A C26 3.1090 no . 3_765
H16A C27 3.4469 no . 3_765
H16A H4 3.0392 no . 4_564
H16A H9B 3.3526 no . 4_664
H16A H24A 2.7801 no . 3_765
H16A H24B 2.4591 no . 3_765
H16A H27B 2.8379 no . 3_765
H16A H25 3.2623 no . 3_765
H16B C4 3.4899 no . 4_564
H16B C9 3.1275 no . 4_664
H16B H4 2.5923 no . 4_564
H16B H8A 3.0537 no . 1_655
H16B H9A 3.0945 no . 4_664
H16B H9B 2.4122 no . 4_664
H16B H10B 3.2546 no . 4_664
H16B H24B 3.3653 no . 3_765
H16B H27B 3.3050 no . 3_765
H16B H28A 3.3623 no . 2_755
H17A C28 3.5286 no . 2_755
H17A H8A 3.1978 no . 1_655
H17A H9B 2.9433 no . 1_655
H17A H24B 3.0923 no . 2_755
H17A H27B 3.4564 no . 2_755
H17A H28A 2.6162 no . 2_755
H17B C3 3.0045 no . 4_564
H17B C4 3.1413 no . 4_564
H17B H3 2.4203 no . 4_564
H17B H4 2.7246 no . 4_564
H17B H23A 2.9187 no . 2_755
H17B H24A 3.4415 no . 3_765
H17B H24B 3.3872 no . 2_755
H17B H28A 2.7136 no . 2_755
H23A C3 3.0721 no . 3_766
H23A C7 3.5932 no . 2_745
H23A C11 3.5146 no . 3_766
H23A H3 2.6958 no . 3_766
H23A H7A 3.3575 no . 2_745
H23A H7B 2.9421 no . 2_745
H23A H11A 2.9375 no . 3_766
H23A H11B 3.2057 no . 3_766
H23A H17B 2.9187 no . 2_745
H23B C7 3.3279 no . 2_745
H23B C11 3.5975 no . 3_766
H23B H7A 2.8555 no . 2_745
H23B H7B 2.8752 no . 2_745
H23B H11A 3.2902 no . 3_766
H23B H11B 2.9676 no . 3_766
H23B H25 3.0227 no . 3_765
H24A F1 2.7839 no . 3_765
H24A C3 2.9993 no . 2_745
H24A C4 3.3841 no . 2_745
H24A C25 3.3292 no . 3_765
H24A H3 2.6992 no . 2_745
H24A H4 3.4339 no . 2_745
H24A H7A 2.9365 no . 2_745
H24A H12 3.3836 no . 3_765
H24A H16A 2.7801 no . 3_765
H24A H17B 3.4415 no . 3_765
H24A H25 2.3860 no . 3_765
H24B C3 3.2950 no . 2_745
H24B C4 3.0149 no . 2_745
H24B C16 3.3146 no . 3_765
H24B H3 3.3625 no . 2_745
H24B H4 2.8312 no . 2_745
H24B H16A 2.4591 no . 3_765
H24B H16B 3.3653 no . 3_765
H24B H17A 3.0923 no . 2_745
H24B H17B 3.3872 no . 2_745
H27A C14 3.1145 no . 1_455
H27A C15 2.8985 no . 1_455
H27A H8B 3.1267 no . 2_645
H27A H14A 2.7024 no . 1_455
H27A H14B 3.2326 no . 1_455
H27A H15A 3.1489 no . 1_455
H27A H15B 2.1641 no . 1_455
H27B C8 3.4247 no . 2_645
H27B C9 3.2888 no . 2_645
H27B C16 3.4257 no . 3_765
H27B H8B 2.8504 no . 2_645
H27B H9A 3.3812 no . 2_645
H27B H9B 2.6611 no . 2_645
H27B H15B 3.5809 no . 1_455
H27B H15B 3.1381 no . 3_765
H27B H16A 2.8379 no . 3_765
H27B H16B 3.3050 no . 3_765
H27B H17A 3.4564 no . 2_745
H28A C4 3.4202 no . 3_766
H28A C17 3.0819 no . 2_745
H28A H4 3.0194 no . 3_766
H28A H16B 3.3623 no . 2_745
H28A H17A 2.6162 no . 2_745
H28A H17B 2.7136 no . 2_745
H28B C13 3.5582 no . 3_766
H28B H4 3.1539 no . 3_766
H28B H8B 3.4830 no . 2_645
H28B H10B 3.2690 no . 3_666
H28B H13A 3.3315 no . 3_766
H28B H13B 2.8759 no . 3_766
H28B H14A 2.9669 no . 1_455
H21 C13 3.4889 no . 3_766
H21 H13A 2.7132 no . 3_766
H21 H13B 3.4382 no . 3_766
H21 H22 3.4333 no . 3_766
H22 H11B 3.0413 no . 3_766
H22 H21 3.4333 no . 3_766
H25 C23 3.5260 no . 3_765
H25 C24 3.0056 no . 3_765
H25 C25 3.0377 no . 3_765
H25 H7A 3.3284 no . 4_564
H25 H12 3.5818 no . 3_765
H25 H14B 3.5559 no . 3_765
H25 H16A 3.2623 no . 3_765
H25 H23B 3.0227 no . 3_765
H25 H24A 2.3860 no . 3_765
H25 H25 2.4385 no . 3_765
H26 C9 3.4636 no . 4_564
H26 H7A 3.0499 no . 4_564
H26 H8B 3.2723 no . 4_564
H26 H9A 2.6079 no . 4_564
H26 H14B 3.5316 no . 3_765
H26 H15B 3.1670 no . 1_455

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

#==============================================================================
# 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
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 1000752'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_7


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

_chemical_formula_sum            'C35 H49 F2 Ir N2'
_chemical_formula_moiety         'C35 H49 F2 Ir N2'
_chemical_formula_weight         728.00
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   20.4091(18)
_cell_length_b                   16.5631(12)
_cell_length_c                   20.0077(18)
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.8280(19)
_cell_angle_gamma                90.0000
_cell_volume                     6538.1(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16498
_cell_measurement_theta_min      2.06
_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          0.080
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2944.00
_exptl_absorpt_coefficient_mu    4.132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_T_max  0.813

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

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            53812
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_theta_min         2.060
_diffrn_reflns_theta_max         25.356
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_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             11908
_reflns_number_gt                10412
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0759
_refine_ls_number_restraints     14
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         11908
_refine_ls_number_parameters     745
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0407P)²+0.0000P] 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         2.70
_refine_diff_density_min         -1.07
_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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.09144(2) 0.17823(2) 0.19330(2) 0.01356(5) Uani 1 4 0 d . . .
Ir41 Ir 0.60764(2) 0.27844(2) 0.23537(2) 0.01480(5) Uani 1 4 0 d . . .
F1 F 0.08913(13) 0.17541(14) 0.29548(12) 0.0263(6) Uani 1 4 0 d . . .
F2 F 0.08259(13) 0.06847(15) 0.37088(13) 0.0310(6) Uani 1 4 0 d . . .
F41 F 0.50611(11) 0.27904(15) 0.23341(12) 0.0265(6) Uani 1 4 0 d . . .
F42 F 0.46779(13) 0.26496(17) 0.33597(14) 0.0363(6) Uani 1 4 0 d . . .
N2 N 0.10819(14) 0.35736(18) 0.22241(15) 0.0117(6) Uani 1 4 0 d . . .
N5 N 0.00646(15) 0.33730(19) 0.16170(16) 0.0135(7) Uani 1 4 0 d . . .
N42 N 0.59161(15) 0.34094(19) 0.08830(16) 0.0139(7) Uani 1 4 0 d . . .
N45 N 0.57007(16) 0.21312(19) 0.08446(16) 0.0164(7) Uani 1 4 0 d . . .
C1 C 0.06540(18) 0.2969(2) 0.19008(19) 0.0135(8) Uani 1 4 0 d . . .
C3 C 0.07576(18) 0.4319(2) 0.21407(19) 0.0159(8) Uani 1 4 0 d . . .
C4 C 0.01232(18) 0.4198(2) 0.17636(19) 0.0147(8) Uani 1 4 0 d . . .
C6 C 0.17793(18) 0.3428(2) 0.2602(2) 0.0146(8) Uani 1 4 0 d . . .
C7 C 0.1920(2) 0.3243(2) 0.3307(2) 0.0189(9) Uani 1 4 0 d . . .
C8 C 0.2587(2) 0.3063(3) 0.3646(2) 0.0238(9) Uani 1 4 0 d . . .
C9 C 0.3099(2) 0.3076(2) 0.3292(2) 0.0226(9) Uani 1 4 0 d . . .
C10 C 0.29488(19) 0.3299(2) 0.2603(2) 0.0204(9) Uani 1 4 0 d . . .
C11 C 0.22865(18) 0.3493(2) 0.2239(2) 0.0154(8) Uani 1 4 0 d . . .
C12 C 0.1379(2) 0.3277(3) 0.3713(2) 0.0260(10) Uani 1 4 0 d . . .
C13 C 0.1502(3) 0.2677(3) 0.4304(2) 0.0369(12) Uani 1 4 0 d . . .
C14 C 0.1333(2) 0.4136(3) 0.3982(2) 0.0324(11) Uani 1 4 0 d . . .
C15 C 0.21365(19) 0.3817(3) 0.1506(2) 0.0202(9) Uani 1 4 0 d . . .
C16 C 0.2533(2) 0.3389(3) 0.1048(2) 0.0289(10) Uani 1 4 0 d . . .
C17 C 0.2292(2) 0.4724(3) 0.1533(2) 0.0247(9) Uani 1 4 0 d . . .
C18 C -0.05654(18) 0.3006(2) 0.12338(19) 0.0140(8) Uani 1 4 0 d . . .
C19 C -0.07926(18) 0.3163(2) 0.0527(2) 0.0161(8) Uani 1 4 0 d . . .
C20 C -0.1417(2) 0.2829(3) 0.0174(2) 0.0217(9) Uani 1 4 0 d . . .
C21 C -0.1798(2) 0.2377(3) 0.0520(2) 0.0263(10) Uani 1 4 0 d . . .
C22 C -0.1558(2) 0.2236(2) 0.1225(2) 0.0244(10) Uani 1 4 0 d . . .
C23 C -0.09337(18) 0.2536(2) 0.1597(2) 0.0173(8) Uani 1 4 0 d . . .
C24 C -0.03994(19) 0.3667(3) 0.0119(2) 0.0217(9) Uani 1 4 0 d . . .
C25 C -0.0261(3) 0.3190(3) -0.0491(3) 0.0402(13) Uani 1 4 0 d . . .
C26 C -0.0783(2) 0.4442(3) -0.0149(3) 0.0318(11) Uani 1 4 0 d . . .
C27 C -0.06943(19) 0.2389(2) 0.2370(2) 0.0173(8) Uani 1 4 0 d . . .
C28 C -0.0802(2) 0.1509(3) 0.2555(2) 0.0263(10) Uani 1 4 0 d . . .
C29 C -0.1037(2) 0.2982(3) 0.2761(2) 0.0275(10) Uani 1 4 0 d . . .
C31 C 0.1225(2) 0.1828(2) 0.1005(2) 0.0201(9) Uani 1 4 0 d . . .
C32 C 0.0529(2) 0.1600(3) 0.0876(2) 0.0229(9) Uani 1 4 0 d . . .
C33 C 0.0271(2) 0.0745(3) 0.0715(2) 0.0341(11) Uani 1 4 0 d . . .
C34 C 0.0682(2) 0.0108(3) 0.1213(3) 0.0342(11) Uani 1 4 0 d . . .
C35 C 0.0981(2) 0.0461(2) 0.1929(2) 0.0259(10) Uani 1 4 0 d . . .
C36 C 0.1627(2) 0.0799(2) 0.2150(2) 0.0244(9) Uani 1 4 0 d . . .
C37 C 0.2129(2) 0.0919(3) 0.1711(3) 0.0348(11) Uani 1 4 0 d . . .
C38 C 0.1796(2) 0.1243(3) 0.0987(2) 0.0295(10) Uani 1 4 0 d . . .
C41 C 0.58749(18) 0.2758(2) 0.1296(2) 0.0152(8) Uani 1 4 0 d . . .
C43 C 0.5758(2) 0.3182(2) 0.0190(2) 0.0192(9) Uani 1 4 0 d . . .
C44 C 0.5627(2) 0.2385(3) 0.0168(2) 0.0217(9) Uani 1 4 0 d . . .
C46 C 0.60322(18) 0.4244(2) 0.11037(18) 0.0147(8) Uani 1 4 0 d . . .
C47 C 0.66423(19) 0.4625(2) 0.10745(19) 0.0170(8) Uani 1 4 0 d . . .
C48 C 0.67259(19) 0.5435(2) 0.1275(2) 0.0209(9) Uani 1 4 0 d . . .
C49 C 0.6233(2) 0.5845(3) 0.1490(2) 0.0248(9) Uani 1 4 0 d . . .
C50 C 0.5629(2) 0.5464(2) 0.1505(2) 0.0220(9) Uani 1 4 0 d . . .
C51 C 0.55129(19) 0.4656(2) 0.1305(2) 0.0175(8) Uani 1 4 0 d . . .
C52 C 0.71987(18) 0.4206(3) 0.0817(2) 0.0190(8) Uani 1 4 0 d . . .
C53 C 0.79110(19) 0.4354(3) 0.1299(2) 0.0217(9) Uani 1 4 0 d . . .
C54 C 0.7202(2) 0.4495(3) 0.0095(2) 0.0240(9) Uani 1 4 0 d . . .
C55 C 0.48269(19) 0.4266(3) 0.1274(2) 0.0214(9) Uani 1 4 0 d . . .
C56 C 0.4454(2) 0.4641(3) 0.1766(3) 0.0393(12) Uani 1 4 0 d . . .
C57 C 0.4383(2) 0.4282(3) 0.0525(2) 0.0316(11) Uani 1 4 0 d . . .
C58 C 0.55539(19) 0.1309(2) 0.10068(19) 0.0167(8) Uani 1 4 0 d . . .
C59 C 0.49000(19) 0.1128(2) 0.1084(2) 0.0207(9) Uani 1 4 0 d . . .
C60 C 0.4755(2) 0.0318(3) 0.1176(2) 0.0247(9) Uani 1 4 0 d . . .
C61 C 0.5232(2) -0.0283(3) 0.1189(2) 0.0269(10) Uani 1 4 0 d . . .
C62 C 0.5871(2) -0.0083(2) 0.1123(2) 0.0229(9) Uani 1 4 0 d . . .
C63 C 0.60486(19) 0.0711(2) 0.10297(19) 0.0184(8) Uani 1 4 0 d . . .
C64 C 0.4365(2) 0.1776(3) 0.1043(2) 0.0243(10) Uani 1 4 0 d . . .
C65 C 0.3908(2) 0.1605(3) 0.1529(3) 0.0348(11) Uani 1 4 0 d . . .
C66 C 0.3922(2) 0.1867(3) 0.0297(3) 0.0369(12) Uani 1 4 0 d . . .
C67 C 0.67518(19) 0.0893(2) 0.0946(2) 0.0199(8) Uani 1 4 0 d . . .
C68 C 0.7306(2) 0.0469(3) 0.1507(2) 0.0268(10) Uani 1 4 0 d . . .
C69 C 0.6810(2) 0.0643(3) 0.0226(2) 0.0318(10) Uani 1 4 0 d . . .
C71 C 0.70632(18) 0.3180(2) 0.2398(2) 0.0175(8) Uani 1 4 0 d . . .
C72 C 0.7066(2) 0.2337(3) 0.2501(2) 0.0222(9) Uani 1 4 0 d . . .
C73 C 0.7325(3) 0.1939(3) 0.3207(3) 0.0445(14) Uani 1 4 0 d . . .
C74 C 0.6940(4) 0.2095(5) 0.3687(5) 0.090(2) Uani 1 4 0 d . . .
C75 C 0.6302(2) 0.2562(4) 0.3462(2) 0.0446(15) Uani 1 4 0 d . . .
C76 C 0.6276(3) 0.3384(4) 0.3340(3) 0.0475(16) Uani 1 4 0 d . . .
C77 C 0.6871(4) 0.3939(6) 0.3407(5) 0.096(3) Uani 1 4 0 d . . .
C78 C 0.7307(2) 0.3805(3) 0.2961(2) 0.0292(10) Uani 1 4 0 d . . .
H2 H 0.093(4) 0.120(3) 0.350(4) 0.12(3) Uiso 1 4 0 d . . .
H42 H 0.483(3) 0.272(4) 0.2923(16) 0.07(2) Uiso 1 4 0 d . . .
H3 H 0.09512 0.48205 0.23188 0.0190 Uiso 1 4 0 calc R . .
H4 H -0.02203 0.45953 0.1623 0.0176 Uiso 1 4 0 calc R . .
H8 H 0.26986 0.29288 0.41231 0.0286 Uiso 1 4 0 calc R . .
H9 H 0.35499 0.29319 0.3526 0.0272 Uiso 1 4 0 calc R . .
H10 H 0.33017 0.33205 0.23725 0.0245 Uiso 1 4 0 calc R . .
H12 H 0.09325 0.31434 0.33871 0.0312 Uiso 1 4 0 calc R . .
H13A H 0.19047 0.28387 0.46633 0.0443 Uiso 1 4 0 calc R . .
H13B H 0.15743 0.21383 0.41327 0.0443 Uiso 1 4 0 calc R . .
H13C H 0.11079 0.26652 0.44989 0.0443 Uiso 1 4 0 calc R . .
H14A H 0.12219 0.45124 0.35907 0.0389 Uiso 1 4 0 calc R . .
H14B H 0.1769 0.42873 0.42939 0.0389 Uiso 1 4 0 calc R . .
H14C H 0.09785 0.41587 0.42318 0.0389 Uiso 1 4 0 calc R . .
H15 H 0.16415 0.37439 0.12881 0.0242 Uiso 1 4 0 calc R . .
H16A H 0.2467 0.28045 0.10663 0.0347 Uiso 1 4 0 calc R . .
H16B H 0.30168 0.35148 0.12172 0.0347 Uiso 1 4 0 calc R . .
H16C H 0.23684 0.35769 0.05701 0.0347 Uiso 1 4 0 calc R . .
H17A H 0.27702 0.4811 0.17697 0.0296 Uiso 1 4 0 calc R . .
H17B H 0.20054 0.50024 0.17842 0.0296 Uiso 1 4 0 calc R . .
H17C H 0.22009 0.49369 0.10609 0.0296 Uiso 1 4 0 calc R . .
H20 H -0.15817 0.29146 -0.03096 0.0261 Uiso 1 4 0 calc R . .
H21 H -0.22231 0.21629 0.02749 0.0316 Uiso 1 4 0 calc R . .
H22 H -0.18252 0.19299 0.14576 0.0293 Uiso 1 4 0 calc R . .
H24 H 0.0046 0.38194 0.04381 0.0261 Uiso 1 4 0 calc R . .
H25A H 0.00501 0.34969 -0.06948 0.0483 Uiso 1 4 0 calc R . .
H25B H -0.06878 0.30996 -0.08405 0.0483 Uiso 1 4 0 calc R . .
H25C H -0.00552 0.26681 -0.03245 0.0483 Uiso 1 4 0 calc R . .
H26A H -0.08465 0.47612 0.0242 0.0382 Uiso 1 4 0 calc R . .
H26B H -0.12266 0.43049 -0.04543 0.0382 Uiso 1 4 0 calc R . .
H26C H -0.05229 0.47564 -0.04069 0.0382 Uiso 1 4 0 calc R . .
H27 H -0.0196 0.2499 0.25126 0.0208 Uiso 1 4 0 calc R . .
H28A H -0.0616 0.11482 0.22614 0.0316 Uiso 1 4 0 calc R . .
H28B H -0.12876 0.14043 0.24812 0.0316 Uiso 1 4 0 calc R . .
H28C H -0.05701 0.14121 0.30415 0.0316 Uiso 1 4 0 calc R . .
H29A H -0.15271 0.2889 0.26316 0.0330 Uiso 1 4 0 calc R . .
H29B H -0.09431 0.35368 0.26409 0.0330 Uiso 1 4 0 calc R . .
H29C H -0.08588 0.29009 0.32593 0.0330 Uiso 1 4 0 calc R . .
H33A H 0.02849 0.06091 0.02371 0.0409 Uiso 1 4 0 calc R . .
H33B H -0.02082 0.07198 0.0736 0.0409 Uiso 1 4 0 calc R . .
H34A H 0.03831 -0.03518 0.12508 0.0411 Uiso 1 4 0 calc R . .
H34B H 0.10525 -0.0099 0.10239 0.0411 Uiso 1 4 0 calc R . .
H37A H 0.235 0.03962 0.16672 0.0418 Uiso 1 4 0 calc R . .
H37B H 0.24858 0.13007 0.1949 0.0418 Uiso 1 4 0 calc R . .
H38A H 0.21405 0.15223 0.08009 0.0354 Uiso 1 4 0 calc R . .
H38B H 0.16132 0.07867 0.06748 0.0354 Uiso 1 4 0 calc R . .
H43 H 0.5745 0.35245 -0.01936 0.0230 Uiso 1 4 0 calc R . .
H44 H 0.55077 0.2057 -0.02348 0.0260 Uiso 1 4 0 calc R . .
H48 H 0.71319 0.57072 0.12606 0.0250 Uiso 1 4 0 calc R . .
H49 H 0.63043 0.63923 0.1631 0.0297 Uiso 1 4 0 calc R . .
H50 H 0.5291 0.57558 0.16536 0.0264 Uiso 1 4 0 calc R . .
H52 H 0.71084 0.3612 0.07966 0.0229 Uiso 1 4 0 calc R . .
H53A H 0.79053 0.42347 0.17775 0.0260 Uiso 1 4 0 calc R . .
H53B H 0.80399 0.4919 0.12637 0.0260 Uiso 1 4 0 calc R . .
H53C H 0.82397 0.40011 0.11622 0.0260 Uiso 1 4 0 calc R . .
H54A H 0.72764 0.50802 0.01027 0.0288 Uiso 1 4 0 calc R . .
H54B H 0.67658 0.43683 -0.0228 0.0288 Uiso 1 4 0 calc R . .
H54C H 0.75669 0.42232 -0.00548 0.0288 Uiso 1 4 0 calc R . .
H55 H 0.49132 0.36873 0.14092 0.0256 Uiso 1 4 0 calc R . .
H56A H 0.43063 0.51873 0.161 0.0472 Uiso 1 4 0 calc R . .
H56B H 0.47579 0.46653 0.22326 0.0472 Uiso 1 4 0 calc R . .
H56C H 0.40576 0.431 0.17735 0.0472 Uiso 1 4 0 calc R . .
H57A H 0.46167 0.39975 0.02231 0.0379 Uiso 1 4 0 calc R . .
H57B H 0.43001 0.48426 0.03702 0.0379 Uiso 1 4 0 calc R . .
H57C H 0.39497 0.40148 0.05039 0.0379 Uiso 1 4 0 calc R . .
H60 H 0.43213 0.01752 0.12308 0.0297 Uiso 1 4 0 calc R . .
H61 H 0.51204 -0.08318 0.1243 0.0323 Uiso 1 4 0 calc R . .
H62 H 0.6196 -0.04988 0.11412 0.0275 Uiso 1 4 0 calc R . .
H64 H 0.46016 0.23005 0.11834 0.0292 Uiso 1 4 0 calc R . .
H65A H 0.41907 0.15124 0.19985 0.0417 Uiso 1 4 0 calc R . .
H65B H 0.36326 0.11245 0.13693 0.0417 Uiso 1 4 0 calc R . .
H65C H 0.3611 0.20692 0.15301 0.0417 Uiso 1 4 0 calc R . .
H66A H 0.36965 0.13525 0.01416 0.0443 Uiso 1 4 0 calc R . .
H66B H 0.42072 0.20209 -0.00081 0.0443 Uiso 1 4 0 calc R . .
H66C H 0.3579 0.22853 0.02841 0.0443 Uiso 1 4 0 calc R . .
H67 H 0.68274 0.14888 0.09946 0.0239 Uiso 1 4 0 calc R . .
H68A H 0.72527 -0.01175 0.14564 0.0322 Uiso 1 4 0 calc R . .
H68B H 0.72643 0.06305 0.19656 0.0322 Uiso 1 4 0 calc R . .
H68C H 0.77542 0.06252 0.1456 0.0322 Uiso 1 4 0 calc R . .
H69A H 0.64747 0.09405 -0.01262 0.0381 Uiso 1 4 0 calc R . .
H69B H 0.67259 0.00624 0.0163 0.0381 Uiso 1 4 0 calc R . .
H69C H 0.72661 0.07677 0.01814 0.0381 Uiso 1 4 0 calc R . .
H73A H 0.73385 0.13476 0.3139 0.0534 Uiso 1 4 0 calc R . .
H73B H 0.77953 0.21219 0.34092 0.0534 Uiso 1 4 0 calc R . .
H74A H 0.72373 0.23853 0.40833 0.1082 Uiso 1 4 0 calc R . .
H74B H 0.68275 0.15687 0.38636 0.1082 Uiso 1 4 0 calc R . .
H77A H 0.66948 0.44974 0.33295 0.1147 Uiso 1 4 0 calc R . .
H77B H 0.71499 0.39082 0.38896 0.1147 Uiso 1 4 0 calc R . .
H78A H 0.77561 0.36361 0.32476 0.0350 Uiso 1 4 0 calc R . .
H78B H 0.73681 0.43244 0.27396 0.0350 Uiso 1 4 0 calc R . .
H31 H 0.13388 0.23779 0.11079 0.0241 Uiso 1 4 0 calc R . .
H32 H 0.02071 0.20095 0.0892 0.0275 Uiso 1 4 0 calc R . .
H35 H 0.07084 0.04503 0.22489 0.0311 Uiso 1 4 0 calc R . .
H36 H 0.17667 0.09709 0.26177 0.0293 Uiso 1 4 0 calc R . .
H71 H 0.68952 0.33715 0.19384 0.0211 Uiso 1 4 0 calc R . .
H72 H 0.68984 0.19995 0.21108 0.0266 Uiso 1 4 0 calc R . .
H75 H 0.58857 0.22783 0.33972 0.0536 Uiso 1 4 0 calc R . .
H76 H 0.58379 0.36211 0.32001 0.0570 Uiso 1 4 0 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_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 F1 2.057(3) yes . .
Ir1 C1 2.033(4) yes . .
Ir1 C31 2.112(5) yes . .
Ir1 C32 2.081(4) yes . .
Ir1 C35 2.193(4) yes . .
Ir1 C36 2.152(4) yes . .
Ir41 F41 2.062(2) yes . .
Ir41 C41 2.049(4) yes . .
Ir41 C71 2.098(4) yes . .
Ir41 C72 2.100(4) yes . .
Ir41 C75 2.177(5) yes . .
Ir41 C76 2.152(5) yes . .
N2 C1 1.376(5) yes . .
N2 C3 1.390(5) yes . .
N2 C6 1.451(4) yes . .
N5 C1 1.366(5) yes . .
N5 C4 1.396(5) yes . .
N5 C18 1.451(4) yes . .
N42 C41 1.375(5) yes . .
N42 C43 1.392(5) yes . .
N42 C46 1.453(5) yes . .
N45 C41 1.363(5) yes . .
N45 C44 1.388(5) yes . .
N45 C58 1.449(5) yes . .
C3 C4 1.336(5) yes . .
C6 C7 1.401(6) yes . .
C6 C11 1.411(6) yes . .
C7 C8 1.388(5) yes . .
C7 C12 1.531(7) yes . .
C8 C9 1.404(7) yes . .
C9 C10 1.383(6) yes . .
C10 C11 1.399(5) yes . .
C11 C15 1.518(6) yes . .
C12 C13 1.515(7) yes . .
C12 C14 1.533(7) yes . .
C15 C16 1.542(7) yes . .
C15 C17 1.534(6) yes . .
C18 C19 1.396(5) yes . .
C18 C23 1.407(6) yes . .
C19 C20 1.403(5) yes . .
C19 C24 1.529(6) yes . .
C20 C21 1.385(7) yes . .
C21 C22 1.389(6) yes . .
C22 C23 1.392(5) yes . .
C23 C27 1.517(5) yes . .
C24 C25 1.540(7) yes . .
C24 C26 1.527(6) yes . .
C27 C28 1.534(6) yes . .
C27 C29 1.531(6) yes . .
C31 C32 1.429(6) yes . .
C31 C38 1.523(6) yes . .
C32 C33 1.516(6) yes . .
C33 C34 1.544(6) yes . .
C34 C35 1.522(6) yes . .
C35 C36 1.396(6) yes . .
C36 C37 1.524(7) yes . .
C37 C38 1.531(6) yes . .
C43 C44 1.346(6) yes . .
C46 C47 1.410(6) yes . .
C46 C51 1.404(6) yes . .
C47 C48 1.399(5) yes . .
C47 C52 1.528(6) yes . .
C48 C49 1.372(6) yes . .
C49 C50 1.392(6) yes . .
C50 C51 1.399(5) yes . .
C51 C55 1.528(6) yes . .
C52 C53 1.545(5) yes . .
C52 C54 1.524(6) yes . .
C55 C56 1.522(7) yes . .
C55 C57 1.541(5) yes . .
C58 C59 1.414(6) yes . .
C58 C63 1.406(6) yes . .
C59 C60 1.396(6) yes . .
C59 C64 1.518(6) yes . .
C60 C61 1.388(6) yes . .
C61 C62 1.384(6) yes . .
C62 C63 1.390(6) yes . .
C63 C67 1.517(6) yes . .
C64 C65 1.536(7) yes . .
C64 C66 1.541(6) yes . .
C67 C68 1.545(5) yes . .
C67 C69 1.531(6) yes . .
C71 C72 1.412(6) yes . .
C71 C78 1.517(6) yes . .
C72 C73 1.525(6) yes . .
C73 C74 1.411(12) yes . .
C74 C75 1.482(10) yes . .
C75 C76 1.382(10) yes . .
C76 C77 1.501(11) yes . .
C77 C78 1.429(11) yes . .
F1 H2 1.41(6) no . .
F2 H2 1.00(6) no . .
F41 H42 1.39(4) no . .
F42 H42 1.00(4) no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C12 H12 1.000 no . .
C13 H13A 0.980 no . .
C13 H13B 0.980 no . .
C13 H13C 0.980 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C15 H15 1.000 no . .
C16 H16A 0.980 no . .
C16 H16B 0.980 no . .
C16 H16C 0.980 no . .
C17 H17A 0.980 no . .
C17 H17B 0.980 no . .
C17 H17C 0.980 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C24 H24 1.000 no . .
C25 H25A 0.980 no . .
C25 H25B 0.980 no . .
C25 H25C 0.980 no . .
C26 H26A 0.980 no . .
C26 H26B 0.980 no . .
C26 H26C 0.980 no . .
C27 H27 1.000 no . .
C28 H28A 0.980 no . .
C28 H28B 0.980 no . .
C28 H28C 0.980 no . .
C29 H29A 0.980 no . .
C29 H29B 0.980 no . .
C29 H29C 0.980 no . .
C31 H31 0.950 no . .
C32 H32 0.950 no . .
C33 H33A 0.990 no . .
C33 H33B 0.990 no . .
C34 H34A 0.990 no . .
C34 H34B 0.990 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C37 H37A 0.990 no . .
C37 H37B 0.990 no . .
C38 H38A 0.990 no . .
C38 H38B 0.990 no . .
C43 H43 0.950 no . .
C44 H44 0.950 no . .
C48 H48 0.950 no . .
C49 H49 0.950 no . .
C50 H50 0.950 no . .
C52 H52 1.000 no . .
C53 H53A 0.980 no . .
C53 H53B 0.980 no . .
C53 H53C 0.980 no . .
C54 H54A 0.980 no . .
C54 H54B 0.980 no . .
C54 H54C 0.980 no . .
C55 H55 1.000 no . .
C56 H56A 0.980 no . .
C56 H56B 0.980 no . .
C56 H56C 0.980 no . .
C57 H57A 0.980 no . .
C57 H57B 0.980 no . .
C57 H57C 0.980 no . .
C60 H60 0.950 no . .
C61 H61 0.950 no . .
C62 H62 0.950 no . .
C64 H64 1.000 no . .
C65 H65A 0.980 no . .
C65 H65B 0.980 no . .
C65 H65C 0.980 no . .
C66 H66A 0.980 no . .
C66 H66B 0.980 no . .
C66 H66C 0.980 no . .
C67 H67 1.000 no . .
C68 H68A 0.980 no . .
C68 H68B 0.980 no . .
C68 H68C 0.980 no . .
C69 H69A 0.980 no . .
C69 H69B 0.980 no . .
C69 H69C 0.980 no . .
C71 H71 0.950 no . .
C72 H72 0.950 no . .
C73 H73A 0.990 no . .
C73 H73B 0.990 no . .
C74 H74A 0.990 no . .
C74 H74B 0.990 no . .
C75 H75 0.950 no . .
C76 H76 0.950 no . .
C77 H77A 0.990 no . .
C77 H77B 0.990 no . .
C78 H78A 0.990 no . .
C78 H78B 0.990 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
F1 Ir1 C1 88.92(13) yes . . .
F1 Ir1 C31 164.39(13) yes . . .
F1 Ir1 C32 155.16(15) yes . . .
F1 Ir1 C35 89.90(14) yes . . .
F1 Ir1 C36 88.21(14) yes . . .
C1 Ir1 C31 94.16(16) yes . . .
C1 Ir1 C32 94.61(15) yes . . .
C1 Ir1 C35 168.77(16) yes . . .
C1 Ir1 C36 153.59(14) yes . . .
C31 Ir1 C32 39.83(17) yes . . .
C31 Ir1 C35 89.97(17) yes . . .
C31 Ir1 C36 82.23(17) yes . . .
C32 Ir1 C35 81.90(16) yes . . .
C32 Ir1 C36 98.93(17) yes . . .
C35 Ir1 C36 37.46(15) yes . . .
F41 Ir41 C41 92.59(12) yes . . .
F41 Ir41 C71 161.48(13) yes . . .
F41 Ir41 C72 158.39(14) yes . . .
F41 Ir41 C75 88.26(14) yes . . .
F41 Ir41 C76 88.18(16) yes . . .
C41 Ir41 C71 89.26(15) yes . . .
C41 Ir41 C72 93.98(16) yes . . .
C41 Ir41 C75 169.0(2) yes . . .
C41 Ir41 C76 153.7(2) yes . . .
C71 Ir41 C72 39.30(16) yes . . .
C71 Ir41 C75 93.41(17) yes . . .
C71 Ir41 C76 82.14(19) yes . . .
C72 Ir41 C75 81.49(18) yes . . .
C72 Ir41 C76 94.87(19) yes . . .
C75 Ir41 C76 37.2(3) yes . . .
C1 N2 C3 111.3(3) yes . . .
C1 N2 C6 122.9(3) yes . . .
C3 N2 C6 125.7(3) yes . . .
C1 N5 C4 111.9(3) yes . . .
C1 N5 C18 125.6(3) yes . . .
C4 N5 C18 122.5(3) yes . . .
C41 N42 C43 110.6(3) yes . . .
C41 N42 C46 126.4(3) yes . . .
C43 N42 C46 122.6(3) yes . . .
C41 N45 C44 111.2(3) yes . . .
C41 N45 C58 127.0(3) yes . . .
C44 N45 C58 121.7(3) yes . . .
Ir1 C1 N2 124.0(2) yes . . .
Ir1 C1 N5 133.0(3) yes . . .
N2 C1 N5 103.0(3) yes . . .
N2 C3 C4 107.3(3) yes . . .
N5 C4 C3 106.5(3) yes . . .
N2 C6 C7 118.8(4) yes . . .
N2 C6 C11 118.1(3) yes . . .
C7 C6 C11 123.1(3) yes . . .
C6 C7 C8 117.5(4) yes . . .
C6 C7 C12 122.5(3) yes . . .
C8 C7 C12 120.0(4) yes . . .
C7 C8 C9 120.9(4) yes . . .
C8 C9 C10 120.2(4) yes . . .
C9 C10 C11 121.2(4) yes . . .
C6 C11 C10 117.0(4) yes . . .
C6 C11 C15 122.0(3) yes . . .
C10 C11 C15 120.9(4) yes . . .
C7 C12 C13 113.0(4) yes . . .
C7 C12 C14 109.7(4) yes . . .
C13 C12 C14 110.4(4) yes . . .
C11 C15 C16 113.9(3) yes . . .
C11 C15 C17 108.9(3) yes . . .
C16 C15 C17 109.5(4) yes . . .
N5 C18 C19 118.5(3) yes . . .
N5 C18 C23 118.5(3) yes . . .
C19 C18 C23 122.9(3) yes . . .
C18 C19 C20 117.4(4) yes . . .
C18 C19 C24 123.9(3) yes . . .
C20 C19 C24 118.7(3) yes . . .
C19 C20 C21 121.0(4) yes . . .
C20 C21 C22 120.1(4) yes . . .
C21 C22 C23 121.3(4) yes . . .
C18 C23 C22 117.3(4) yes . . .
C18 C23 C27 122.6(3) yes . . .
C22 C23 C27 120.0(4) yes . . .
C19 C24 C25 111.7(4) yes . . .
C19 C24 C26 110.7(4) yes . . .
C25 C24 C26 109.6(4) yes . . .
C23 C27 C28 111.7(3) yes . . .
C23 C27 C29 110.4(3) yes . . .
C28 C27 C29 112.0(4) yes . . .
Ir1 C31 C32 68.9(3) yes . . .
Ir1 C31 C38 113.7(3) yes . . .
C32 C31 C38 124.0(4) yes . . .
Ir1 C32 C31 71.2(2) yes . . .
Ir1 C32 C33 111.8(3) yes . . .
C31 C32 C33 124.1(4) yes . . .
C32 C33 C34 113.6(3) yes . . .
C33 C34 C35 111.4(4) yes . . .
Ir1 C35 C34 112.1(3) yes . . .
Ir1 C35 C36 69.7(2) yes . . .
C34 C35 C36 124.8(4) yes . . .
Ir1 C36 C35 72.9(2) yes . . .
Ir1 C36 C37 107.7(3) yes . . .
C35 C36 C37 126.1(4) yes . . .
C36 C37 C38 113.0(4) yes . . .
C31 C38 C37 110.9(4) yes . . .
Ir41 C41 N42 125.3(3) yes . . .
Ir41 C41 N45 130.5(3) yes . . .
N42 C41 N45 104.1(3) yes . . .
N42 C43 C44 107.0(4) yes . . .
N45 C44 C43 107.0(3) yes . . .
N42 C46 C47 119.3(3) yes . . .
N42 C46 C51 118.3(3) yes . . .
C47 C46 C51 122.3(3) yes . . .
C46 C47 C48 117.5(4) yes . . .
C46 C47 C52 123.5(3) yes . . .
C48 C47 C52 119.0(4) yes . . .
C47 C48 C49 121.3(4) yes . . .
C48 C49 C50 120.5(4) yes . . .
C49 C50 C51 120.9(4) yes . . .
C46 C51 C50 117.5(4) yes . . .
C46 C51 C55 122.3(3) yes . . .
C50 C51 C55 120.1(4) yes . . .
C47 C52 C53 112.3(3) yes . . .
C47 C52 C54 111.2(3) yes . . .
C53 C52 C54 108.1(3) yes . . .
C51 C55 C56 114.0(3) yes . . .
C51 C55 C57 109.7(4) yes . . .
C56 C55 C57 110.9(3) yes . . .
N45 C58 C59 118.6(3) yes . . .
N45 C58 C63 118.8(4) yes . . .
C59 C58 C63 122.5(4) yes . . .
C58 C59 C60 117.1(4) yes . . .
C58 C59 C64 122.0(4) yes . . .
C60 C59 C64 120.8(4) yes . . .
C59 C60 C61 121.4(4) yes . . .
C60 C61 C62 120.0(4) yes . . .
C61 C62 C63 121.6(4) yes . . .
C58 C63 C62 117.5(4) yes . . .
C58 C63 C67 123.3(4) yes . . .
C62 C63 C67 119.3(4) yes . . .
C59 C64 C65 112.3(4) yes . . .
C59 C64 C66 111.0(4) yes . . .
C65 C64 C66 109.3(3) yes . . .
C63 C67 C68 111.5(3) yes . . .
C63 C67 C69 110.7(3) yes . . .
C68 C67 C69 110.0(4) yes . . .
Ir41 C71 C72 70.4(2) yes . . .
Ir41 C71 C78 111.9(3) yes . . .
C72 C71 C78 125.3(4) yes . . .
Ir41 C72 C71 70.3(2) yes . . .
Ir41 C72 C73 112.0(4) yes . . .
C71 C72 C73 123.4(4) yes . . .
C72 C73 C74 115.5(5) yes . . .
C73 C74 C75 119.1(7) yes . . .
Ir41 C75 C74 109.8(5) yes . . .
Ir41 C75 C76 70.4(3) yes . . .
C74 C75 C76 124.0(6) yes . . .
Ir41 C76 C75 72.4(3) yes . . .
Ir41 C76 C77 108.8(5) yes . . .
C75 C76 C77 126.4(5) yes . . .
C76 C77 C78 117.9(7) yes . . .
C71 C78 C77 115.5(5) yes . . .
Ir1 F1 H2 141(3) no . . .
Ir41 F41 H42 123(2) no . . .
N2 C3 H3 126.327 no . . .
C4 C3 H3 126.332 no . . .
N5 C4 H4 126.768 no . . .
C3 C4 H4 126.774 no . . .
C7 C8 H8 119.554 no . . .
C9 C8 H8 119.542 no . . .
C8 C9 H9 119.919 no . . .
C10 C9 H9 119.905 no . . .
C9 C10 H10 119.418 no . . .
C11 C10 H10 119.398 no . . .
C7 C12 H12 107.834 no . . .
C13 C12 H12 107.833 no . . .
C14 C12 H12 107.830 no . . .
C12 C13 H13A 109.463 no . . .
C12 C13 H13B 109.475 no . . .
C12 C13 H13C 109.478 no . . .
H13A C13 H13B 109.462 no . . .
H13A C13 H13C 109.469 no . . .
H13B C13 H13C 109.481 no . . .
C12 C14 H14A 109.471 no . . .
C12 C14 H14B 109.467 no . . .
C12 C14 H14C 109.472 no . . .
H14A C14 H14B 109.472 no . . .
H14A C14 H14C 109.481 no . . .
H14B C14 H14C 109.465 no . . .
C11 C15 H15 108.103 no . . .
C16 C15 H15 108.106 no . . .
C17 C15 H15 108.091 no . . .
C15 C16 H16A 109.473 no . . .
C15 C16 H16B 109.463 no . . .
C15 C16 H16C 109.471 no . . .
H16A C16 H16B 109.466 no . . .
H16A C16 H16C 109.472 no . . .
H16B C16 H16C 109.482 no . . .
C15 C17 H17A 109.465 no . . .
C15 C17 H17B 109.468 no . . .
C15 C17 H17C 109.476 no . . .
H17A C17 H17B 109.464 no . . .
H17A C17 H17C 109.482 no . . .
H17B C17 H17C 109.472 no . . .
C19 C20 H20 119.494 no . . .
C21 C20 H20 119.493 no . . .
C20 C21 H21 119.954 no . . .
C22 C21 H21 119.959 no . . .
C21 C22 H22 119.336 no . . .
C23 C22 H22 119.363 no . . .
C19 C24 H24 108.247 no . . .
C25 C24 H24 108.249 no . . .
C26 C24 H24 108.256 no . . .
C24 C25 H25A 109.466 no . . .
C24 C25 H25B 109.480 no . . .
C24 C25 H25C 109.471 no . . .
H25A C25 H25B 109.476 no . . .
H25A C25 H25C 109.458 no . . .
H25B C25 H25C 109.476 no . . .
C24 C26 H26A 109.469 no . . .
C24 C26 H26B 109.482 no . . .
C24 C26 H26C 109.463 no . . .
H26A C26 H26B 109.477 no . . .
H26A C26 H26C 109.463 no . . .
H26B C26 H26C 109.474 no . . .
C23 C27 H27 107.520 no . . .
C28 C27 H27 107.527 no . . .
C29 C27 H27 107.524 no . . .
C27 C28 H28A 109.473 no . . .
C27 C28 H28B 109.473 no . . .
C27 C28 H28C 109.473 no . . .
H28A C28 H28B 109.465 no . . .
H28A C28 H28C 109.472 no . . .
H28B C28 H28C 109.471 no . . .
C27 C29 H29A 109.465 no . . .
C27 C29 H29B 109.490 no . . .
C27 C29 H29C 109.468 no . . .
H29A C29 H29B 109.469 no . . .
H29A C29 H29C 109.470 no . . .
H29B C29 H29C 109.465 no . . .
Ir1 C31 H31 87.398 no . . .
C32 C31 H31 117.987 no . . .
C38 C31 H31 117.973 no . . .
Ir1 C32 H32 86.953 no . . .
C31 C32 H32 117.974 no . . .
C33 C32 H32 117.971 no . . .
C32 C33 H33A 108.853 no . . .
C32 C33 H33B 108.850 no . . .
C34 C33 H33A 108.855 no . . .
C34 C33 H33B 108.851 no . . .
H33A C33 H33B 107.707 no . . .
C33 C34 H34A 109.332 no . . .
C33 C34 H34B 109.349 no . . .
C35 C34 H34A 109.326 no . . .
C35 C34 H34B 109.338 no . . .
H34A C34 H34B 107.979 no . . .
Ir1 C35 H35 88.182 no . . .
C34 C35 H35 117.601 no . . .
C36 C35 H35 117.588 no . . .
Ir1 C36 H36 89.358 no . . .
C35 C36 H36 116.935 no . . .
C37 C36 H36 116.930 no . . .
C36 C37 H37A 108.993 no . . .
C36 C37 H37B 109.000 no . . .
C38 C37 H37A 108.986 no . . .
C38 C37 H37B 108.994 no . . .
H37A C37 H37B 107.783 no . . .
C31 C38 H38A 109.447 no . . .
C31 C38 H38B 109.456 no . . .
C37 C38 H38A 109.445 no . . .
C37 C38 H38B 109.445 no . . .
H38A C38 H38B 108.049 no . . .
N42 C43 H43 126.496 no . . .
C44 C43 H43 126.514 no . . .
N45 C44 H44 126.490 no . . .
C43 C44 H44 126.468 no . . .
C47 C48 H48 119.361 no . . .
C49 C48 H48 119.371 no . . .
C48 C49 H49 119.738 no . . .
C50 C49 H49 119.754 no . . .
C49 C50 H50 119.560 no . . .
C51 C50 H50 119.548 no . . .
C47 C52 H52 108.384 no . . .
C53 C52 H52 108.395 no . . .
C54 C52 H52 108.400 no . . .
C52 C53 H53A 109.473 no . . .
C52 C53 H53B 109.462 no . . .
C52 C53 H53C 109.471 no . . .
H53A C53 H53B 109.475 no . . .
H53A C53 H53C 109.470 no . . .
H53B C53 H53C 109.476 no . . .
C52 C54 H54A 109.480 no . . .
C52 C54 H54B 109.465 no . . .
C52 C54 H54C 109.472 no . . .
H54A C54 H54B 109.469 no . . .
H54A C54 H54C 109.477 no . . .
H54B C54 H54C 109.464 no . . .
C51 C55 H55 107.323 no . . .
C56 C55 H55 107.338 no . . .
C57 C55 H55 107.330 no . . .
C55 C56 H56A 109.469 no . . .
C55 C56 H56B 109.483 no . . .
C55 C56 H56C 109.465 no . . .
H56A C56 H56B 109.474 no . . .
H56A C56 H56C 109.468 no . . .
H56B C56 H56C 109.468 no . . .
C55 C57 H57A 109.486 no . . .
C55 C57 H57B 109.470 no . . .
C55 C57 H57C 109.465 no . . .
H57A C57 H57B 109.469 no . . .
H57A C57 H57C 109.476 no . . .
H57B C57 H57C 109.462 no . . .
C59 C60 H60 119.297 no . . .
C61 C60 H60 119.308 no . . .
C60 C61 H61 119.994 no . . .
C62 C61 H61 120.005 no . . .
C61 C62 H62 119.215 no . . .
C63 C62 H62 119.219 no . . .
C59 C64 H64 108.015 no . . .
C65 C64 H64 108.010 no . . .
C66 C64 H64 108.009 no . . .
C64 C65 H65A 109.477 no . . .
C64 C65 H65B 109.476 no . . .
C64 C65 H65C 109.477 no . . .
H65A C65 H65B 109.465 no . . .
H65A C65 H65C 109.469 no . . .
H65B C65 H65C 109.464 no . . .
C64 C66 H66A 109.466 no . . .
C64 C66 H66B 109.470 no . . .
C64 C66 H66C 109.473 no . . .
H66A C66 H66B 109.476 no . . .
H66A C66 H66C 109.468 no . . .
H66B C66 H66C 109.475 no . . .
C63 C67 H67 108.138 no . . .
C68 C67 H67 108.144 no . . .
C69 C67 H67 108.150 no . . .
C67 C68 H68A 109.480 no . . .
C67 C68 H68B 109.469 no . . .
C67 C68 H68C 109.470 no . . .
H68A C68 H68B 109.474 no . . .
H68A C68 H68C 109.473 no . . .
H68B C68 H68C 109.463 no . . .
C67 C69 H69A 109.468 no . . .
C67 C69 H69B 109.475 no . . .
C67 C69 H69C 109.464 no . . .
H69A C69 H69B 109.486 no . . .
H69A C69 H69C 109.468 no . . .
H69B C69 H69C 109.467 no . . .
Ir41 C71 H71 87.630 no . . .
C72 C71 H71 117.333 no . . .
C78 C71 H71 117.329 no . . .
Ir41 C72 H72 87.754 no . . .
C71 C72 H72 118.292 no . . .
C73 C72 H72 118.296 no . . .
C72 C73 H73A 108.403 no . . .
C72 C73 H73B 108.407 no . . .
C74 C73 H73A 108.411 no . . .
C74 C73 H73B 108.398 no . . .
H73A C73 H73B 107.460 no . . .
C73 C74 H74A 107.529 no . . .
C73 C74 H74B 107.531 no . . .
C75 C74 H74A 107.535 no . . .
C75 C74 H74B 107.525 no . . .
H74A C74 H74B 107.013 no . . .
Ir41 C75 H75 89.802 no . . .
C74 C75 H75 118.017 no . . .
C76 C75 H75 118.018 no . . .
Ir41 C76 H76 88.763 no . . .
C75 C76 H76 116.798 no . . .
C77 C76 H76 116.806 no . . .
C76 C77 H77A 107.807 no . . .
C76 C77 H77B 107.834 no . . .
C78 C77 H77A 107.828 no . . .
C78 C77 H77B 107.829 no . . .
H77A C77 H77B 107.146 no . . .
C71 C78 H78A 108.401 no . . .
C71 C78 H78B 108.402 no . . .
C77 C78 H78A 108.385 no . . .
C77 C78 H78B 108.386 no . . .
H78A C78 H78B 107.454 no . . .
F1 H2 F2 154(6) no . . .
F41 H42 F42 177(5) 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
F1 Ir1 C1 N2 71.2(3) no . . . .
F1 Ir1 C1 N5 -105.5(4) no . . . .
F1 Ir1 C32 C31 -171.6(2) no . . . .
F1 Ir1 C32 C33 -51.5(5) no . . . .
F1 Ir1 C35 C34 152.4(3) no . . . .
F1 Ir1 C35 C36 -87.19(17) no . . . .
F1 Ir1 C36 C35 92.17(18) no . . . .
F1 Ir1 C36 C37 -144.5(2) no . . . .
C1 Ir1 C31 C32 -92.21(16) no . . . .
C1 Ir1 C31 C38 148.7(2) no . . . .
C31 Ir1 C1 N2 -93.5(3) no . . . .
C31 Ir1 C1 N5 89.8(4) no . . . .
C1 Ir1 C32 C31 90.97(18) no . . . .
C1 Ir1 C32 C33 -149.0(3) no . . . .
C32 Ir1 C1 N2 -133.4(3) no . . . .
C32 Ir1 C1 N5 49.9(4) no . . . .
C1 Ir1 C36 C35 176.1(3) no . . . .
C1 Ir1 C36 C37 -60.6(5) no . . . .
C36 Ir1 C1 N2 -12.6(6) no . . . .
C36 Ir1 C1 N5 170.7(3) no . . . .
C31 Ir1 C32 C31 -0.00(17) no . . . .
C31 Ir1 C32 C33 120.1(4) no . . . .
C32 Ir1 C31 C32 -0.00(18) no . . . .
C32 Ir1 C31 C38 -119.1(3) no . . . .
C31 Ir1 C35 C34 -43.2(3) no . . . .
C31 Ir1 C35 C36 77.19(19) no . . . .
C35 Ir1 C31 C32 77.34(17) no . . . .
C35 Ir1 C31 C38 -41.7(2) no . . . .
C31 Ir1 C36 C35 -100.2(2) no . . . .
C31 Ir1 C36 C37 23.1(2) no . . . .
C36 Ir1 C31 C32 114.10(17) no . . . .
C36 Ir1 C31 C38 -5.0(2) no . . . .
C32 Ir1 C35 C34 -4.1(3) no . . . .
C32 Ir1 C35 C36 116.3(2) no . . . .
C35 Ir1 C32 C31 -99.77(19) no . . . .
C35 Ir1 C32 C33 20.3(3) no . . . .
C32 Ir1 C36 C35 -63.9(2) no . . . .
C32 Ir1 C36 C37 59.4(2) no . . . .
C36 Ir1 C32 C31 -66.28(19) no . . . .
C36 Ir1 C32 C33 53.8(3) no . . . .
C35 Ir1 C36 C35 0.0(2) no . . . .
C35 Ir1 C36 C37 123.3(4) no . . . .
C36 Ir1 C35 C34 -120.4(4) no . . . .
C36 Ir1 C35 C36 0.0(2) no . . . .
F41 Ir41 C41 N42 102.4(3) no . . . .
F41 Ir41 C41 N45 -80.3(3) no . . . .
F41 Ir41 C72 C71 -168.7(2) no . . . .
F41 Ir41 C72 C73 -49.6(5) no . . . .
F41 Ir41 C75 C74 150.6(3) no . . . .
F41 Ir41 C75 C76 -89.28(18) no . . . .
F41 Ir41 C76 C75 89.5(2) no . . . .
F41 Ir41 C76 C77 -147.1(3) no . . . .
C41 Ir41 C71 C72 -97.21(17) no . . . .
C41 Ir41 C71 C78 141.5(2) no . . . .
C71 Ir41 C41 N42 -59.2(3) no . . . .
C71 Ir41 C41 N45 118.2(3) no . . . .
C41 Ir41 C72 C71 83.94(18) no . . . .
C41 Ir41 C72 C73 -157.0(2) no . . . .
C72 Ir41 C41 N42 -98.2(3) no . . . .
C72 Ir41 C41 N45 79.1(3) no . . . .
C41 Ir41 C76 C75 -178.3(3) no . . . .
C41 Ir41 C76 C77 -55.0(6) no . . . .
C76 Ir41 C41 N42 11.2(6) no . . . .
C76 Ir41 C41 N45 -171.4(4) no . . . .
C71 Ir41 C72 C71 0.00(18) no . . . .
C71 Ir41 C72 C73 119.1(4) no . . . .
C72 Ir41 C71 C72 0.00(19) no . . . .
C72 Ir41 C71 C78 -121.3(3) no . . . .
C71 Ir41 C75 C74 -47.9(4) no . . . .
C71 Ir41 C75 C76 72.3(2) no . . . .
C75 Ir41 C71 C72 72.1(2) no . . . .
C75 Ir41 C71 C78 -49.1(3) no . . . .
C71 Ir41 C76 C75 -106.3(2) no . . . .
C71 Ir41 C76 C77 17.0(3) no . . . .
C76 Ir41 C71 C72 107.7(2) no . . . .
C76 Ir41 C71 C78 -13.6(2) no . . . .
C72 Ir41 C75 C74 -10.3(3) no . . . .
C72 Ir41 C75 C76 109.8(2) no . . . .
C75 Ir41 C72 C71 -106.1(2) no . . . .
C75 Ir41 C72 C73 12.9(3) no . . . .
C72 Ir41 C76 C75 -69.0(2) no . . . .
C72 Ir41 C76 C77 54.3(3) no . . . .
C76 Ir41 C72 C71 -71.3(2) no . . . .
C76 Ir41 C72 C73 47.8(3) no . . . .
C75 Ir41 C76 C75 0.0(2) no . . . .
C75 Ir41 C76 C77 123.3(5) no . . . .
C76 Ir41 C75 C74 -120.1(5) no . . . .
C76 Ir41 C75 C76 0.0(2) no . . . .
C1 N2 C3 C4 -0.2(4) no . . . .
C3 N2 C1 Ir1 -177.2(3) no . . . .
C3 N2 C1 N5 0.4(4) no . . . .
C1 N2 C6 C7 -89.5(4) no . . . .
C1 N2 C6 C11 91.4(4) no . . . .
C6 N2 C1 Ir1 2.6(5) no . . . .
C6 N2 C1 N5 -179.8(3) no . . . .
C3 N2 C6 C7 90.2(4) no . . . .
C3 N2 C6 C11 -88.8(4) no . . . .
C6 N2 C3 C4 -179.9(3) no . . . .
C1 N5 C4 C3 0.4(4) no . . . .
C4 N5 C1 Ir1 176.7(3) no . . . .
C4 N5 C1 N2 -0.4(4) no . . . .
C1 N5 C18 C19 -111.6(4) no . . . .
C1 N5 C18 C23 70.9(5) no . . . .
C18 N5 C1 Ir1 -0.6(6) no . . . .
C18 N5 C1 N2 -177.8(3) no . . . .
C4 N5 C18 C19 71.3(5) no . . . .
C4 N5 C18 C23 -106.1(4) no . . . .
C18 N5 C4 C3 177.8(3) no . . . .
C41 N42 C43 C44 -0.9(4) no . . . .
C43 N42 C41 Ir41 178.9(3) no . . . .
C43 N42 C41 N45 1.0(4) no . . . .
C41 N42 C46 C47 113.1(4) no . . . .
C41 N42 C46 C51 -70.2(4) no . . . .
C46 N42 C41 Ir41 -7.5(5) no . . . .
C46 N42 C41 N45 174.6(3) no . . . .
C43 N42 C46 C47 -74.0(4) no . . . .
C43 N42 C46 C51 102.7(4) no . . . .
C46 N42 C43 C44 -174.8(3) no . . . .
C41 N45 C44 C43 0.1(4) no . . . .
C44 N45 C41 Ir41 -178.5(3) no . . . .
C44 N45 C41 N42 -0.7(4) no . . . .
C41 N45 C58 C59 81.3(4) no . . . .
C41 N45 C58 C63 -103.4(4) no . . . .
C58 N45 C41 Ir41 5.9(6) no . . . .
C58 N45 C41 N42 -176.3(3) no . . . .
C44 N45 C58 C59 -93.8(4) no . . . .
C44 N45 C58 C63 81.4(4) no . . . .
C58 N45 C44 C43 176.0(3) no . . . .
N2 C3 C4 N5 -0.1(4) no . . . .
N2 C6 C7 C8 176.5(3) no . . . .
N2 C6 C7 C12 -6.8(5) no . . . .
N2 C6 C11 C10 -176.0(3) no . . . .
N2 C6 C11 C15 8.4(5) no . . . .
C7 C6 C11 C10 5.0(5) no . . . .
C7 C6 C11 C15 -170.5(3) no . . . .
C11 C6 C7 C8 -4.5(5) no . . . .
C11 C6 C7 C12 172.2(3) no . . . .
C6 C7 C8 C9 0.7(5) no . . . .
C6 C7 C12 C13 149.7(3) no . . . .
C6 C7 C12 C14 -86.6(4) no . . . .
C8 C7 C12 C13 -33.7(5) no . . . .
C8 C7 C12 C14 90.0(4) no . . . .
C12 C7 C8 C9 -176.1(3) no . . . .
C7 C8 C9 C10 2.4(6) no . . . .
C8 C9 C10 C11 -1.8(6) no . . . .
C9 C10 C11 C6 -1.8(5) no . . . .
C9 C10 C11 C15 173.8(3) no . . . .
C6 C11 C15 C16 -143.3(3) no . . . .
C6 C11 C15 C17 94.1(4) no . . . .
C10 C11 C15 C16 41.3(5) no . . . .
C10 C11 C15 C17 -81.3(4) no . . . .
N5 C18 C19 C20 -177.4(3) no . . . .
N5 C18 C19 C24 3.2(5) no . . . .
N5 C18 C23 C22 175.8(3) no . . . .
N5 C18 C23 C27 -0.7(5) no . . . .
C19 C18 C23 C22 -1.5(6) no . . . .
C19 C18 C23 C27 -178.0(3) no . . . .
C23 C18 C19 C20 -0.1(6) no . . . .
C23 C18 C19 C24 -179.5(3) no . . . .
C18 C19 C20 C21 1.4(6) no . . . .
C18 C19 C24 C25 123.0(4) no . . . .
C18 C19 C24 C26 -114.6(4) no . . . .
C20 C19 C24 C25 -56.4(4) no . . . .
C20 C19 C24 C26 66.0(4) no . . . .
C24 C19 C20 C21 -179.1(3) no . . . .
C19 C20 C21 C22 -1.1(6) no . . . .
C20 C21 C22 C23 -0.6(6) no . . . .
C21 C22 C23 C18 1.8(6) no . . . .
C21 C22 C23 C27 178.5(3) no . . . .
C18 C23 C27 C28 -137.9(4) no . . . .
C18 C23 C27 C29 96.9(4) no . . . .
C22 C23 C27 C28 45.7(5) no . . . .
C22 C23 C27 C29 -79.6(4) no . . . .
Ir1 C31 C32 Ir1 -0.0 no . . . .
Ir1 C31 C32 C33 -104.1(3) no . . . .
Ir1 C31 C38 C37 -14.5(4) no . . . .
C32 C31 C38 C37 -94.3(4) no . . . .
C38 C31 C32 Ir1 105.1(4) no . . . .
C38 C31 C32 C33 0.9(6) no . . . .
Ir1 C32 C33 C34 -33.8(5) no . . . .
C31 C32 C33 C34 47.7(6) no . . . .
C32 C33 C34 C35 30.0(6) no . . . .
C33 C34 C35 Ir1 -12.6(5) no . . . .
C33 C34 C35 C36 -92.6(5) no . . . .
Ir1 C35 C36 Ir1 -0.000(12) no . . . .
Ir1 C35 C36 C37 -99.8(3) no . . . .
C34 C35 C36 Ir1 103.4(4) no . . . .
C34 C35 C36 C37 3.6(6) no . . . .
Ir1 C36 C37 C38 -38.3(4) no . . . .
C35 C36 C37 C38 43.1(6) no . . . .
C36 C37 C38 C31 35.3(5) no . . . .
N42 C43 C44 N45 0.5(4) no . . . .
N42 C46 C47 C48 178.4(3) no . . . .
N42 C46 C47 C52 0.3(5) no . . . .
N42 C46 C51 C50 -179.0(3) no . . . .
N42 C46 C51 C55 -2.3(5) no . . . .
C47 C46 C51 C50 -2.3(5) no . . . .
C47 C46 C51 C55 174.3(3) no . . . .
C51 C46 C47 C48 1.8(5) no . . . .
C51 C46 C47 C52 -176.3(3) no . . . .
C46 C47 C48 C49 -0.1(5) no . . . .
C46 C47 C52 C53 -133.9(3) no . . . .
C46 C47 C52 C54 104.8(4) no . . . .
C48 C47 C52 C53 48.0(4) no . . . .
C48 C47 C52 C54 -73.2(4) no . . . .
C52 C47 C48 C49 178.1(3) no . . . .
C47 C48 C49 C50 -1.0(6) no . . . .
C48 C49 C50 C51 0.4(6) no . . . .
C49 C50 C51 C46 1.2(5) no . . . .
C49 C50 C51 C55 -175.5(3) no . . . .
C46 C51 C55 C56 156.1(3) no . . . .
C46 C51 C55 C57 -78.9(4) no . . . .
C50 C51 C55 C56 -27.4(5) no . . . .
C50 C51 C55 C57 97.6(4) no . . . .
N45 C58 C59 C60 174.2(3) no . . . .
N45 C58 C59 C64 -3.5(5) no . . . .
N45 C58 C63 C62 -174.1(3) no . . . .
N45 C58 C63 C67 4.7(5) no . . . .
C59 C58 C63 C62 0.9(5) no . . . .
C59 C58 C63 C67 179.8(3) no . . . .
C63 C58 C59 C60 -0.9(5) no . . . .
C63 C58 C59 C64 -178.6(3) no . . . .
C58 C59 C60 C61 -0.1(6) no . . . .
C58 C59 C64 C65 -145.9(3) no . . . .
C58 C59 C64 C66 91.4(4) no . . . .
C60 C59 C64 C65 36.6(5) no . . . .
C60 C59 C64 C66 -86.2(5) no . . . .
C64 C59 C60 C61 177.5(3) no . . . .
C59 C60 C61 C62 1.2(6) no . . . .
C60 C61 C62 C63 -1.2(6) no . . . .
C61 C62 C63 C58 0.1(6) no . . . .
C61 C62 C63 C67 -178.8(3) no . . . .
C58 C63 C67 C68 132.8(3) no . . . .
C58 C63 C67 C69 -104.3(4) no . . . .
C62 C63 C67 C68 -48.3(4) no . . . .
C62 C63 C67 C69 74.6(4) no . . . .
Ir41 C71 C72 Ir41 -0.000(11) no . . . .
Ir41 C71 C72 C73 -103.9(4) no . . . .
Ir41 C71 C78 C77 7.3(4) no . . . .
C72 C71 C78 C77 -73.6(5) no . . . .
C78 C71 C72 Ir41 103.5(4) no . . . .
C78 C71 C72 C73 -0.5(6) no . . . .
Ir41 C72 C73 C74 -13.8(5) no . . . .
C71 C72 C73 C74 66.4(6) no . . . .
C72 C73 C74 C75 5.0(9) no . . . .
C73 C74 C75 Ir41 5.9(9) no . . . .
C73 C74 C75 C76 -73.3(8) no . . . .
Ir41 C75 C76 Ir41 0.000(12) no . . . .
Ir41 C75 C76 C77 -100.7(5) no . . . .
C74 C75 C76 Ir41 101.1(6) no . . . .
C74 C75 C76 C77 0.4(9) no . . . .
Ir41 C76 C77 C78 -18.6(7) no . . . .
C75 C76 C77 C78 63.0(9) no . . . .
C76 C77 C78 C71 8.0(8) 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 C6 3.336(4) no . .
Ir41 C46 3.463(4) no . .
Ir41 C58 3.592(4) no . .
F1 N2 3.415(4) no . .
F1 C6 3.482(5) no . .
F1 C7 3.198(5) no . .
F1 C12 2.980(5) no . .
F1 C13 3.075(5) no . .
F1 C27 3.318(4) no . .
F1 C28 3.366(5) no . .
F41 C55 3.192(5) no . .
F41 C56 3.391(6) no . .
F41 C64 3.106(5) no . .
F41 C65 3.169(5) no . .
F42 C75 3.271(5) no . .
F42 C76 3.490(6) no . .
N2 C12 2.926(5) no . .
N2 C14 3.546(6) no . .
N2 C15 2.905(5) no . .
N2 C18 3.564(4) no . .
N5 C6 3.551(4) no . .
N5 C24 2.943(5) no . .
N5 C27 2.918(5) no . .
N5 C32 3.527(5) no . .
N42 C52 2.964(5) no . .
N42 C55 2.908(5) no . .
N42 C57 3.353(5) no . .
N42 C58 3.578(5) no . .
N42 C71 3.344(4) no . .
N45 C46 3.577(5) no . .
N45 C64 2.914(6) no . .
N45 C66 3.541(6) no . .
N45 C67 2.937(5) no . .
C1 C7 3.329(5) no . .
C1 C11 3.340(5) no . .
C1 C12 3.585(5) no . .
C1 C19 3.496(5) no . .
C1 C23 3.221(5) no . .
C1 C27 3.271(6) no . .
C3 C7 3.379(5) no . .
C3 C11 3.366(5) no . .
C3 C12 3.528(6) no . .
C3 C14 3.581(6) no . .
C3 C15 3.471(6) no . .
C3 C18 3.577(5) no . .
C4 C19 3.192(5) no . .
C4 C23 3.461(5) no . .
C4 C24 3.307(5) no . .
C6 C9 2.756(5) no . .
C6 C14 3.334(7) no . .
C6 C17 3.380(6) no . .
C7 C10 2.813(6) no . .
C8 C11 2.814(6) no . .
C8 C13 2.922(7) no . .
C8 C14 3.324(7) no . .
C10 C16 3.011(6) no . .
C10 C17 3.237(6) no . .
C18 C21 2.759(5) no . .
C18 C26 3.588(6) no . .
C18 C29 3.429(6) no . .
C18 C32 3.427(6) no . .
C19 C22 2.804(6) no . .
C20 C23 2.806(5) no . .
C20 C25 3.050(7) no . .
C20 C26 3.107(6) no . .
C22 C28 2.969(6) no . .
C22 C29 3.229(6) no . .
C31 C34 3.123(6) no . .
C32 C37 3.455(6) no . .
C33 C36 3.441(6) no . .
C33 C38 3.130(7) no . .
C34 C37 3.164(6) no . .
C34 C38 3.072(7) no . .
C35 C38 3.099(7) no . .
C41 C47 3.544(5) no . .
C41 C51 3.230(5) no . .
C41 C55 3.281(6) no . .
C41 C59 3.316(5) no . .
C41 C63 3.465(5) no . .
C41 C64 3.407(5) no . .
C43 C47 3.235(5) no . .
C43 C51 3.429(6) no . .
C43 C52 3.348(5) no . .
C43 C57 3.550(6) no . .
C43 C58 3.580(6) no . .
C44 C46 3.590(5) no . .
C44 C59 3.360(6) no . .
C44 C63 3.261(6) no . .
C44 C67 3.459(5) no . .
C46 C49 2.762(6) no . .
C46 C54 3.524(6) no . .
C46 C57 3.268(5) no . .
C46 C71 3.384(5) no . .
C47 C50 2.804(6) no . .
C47 C71 3.509(5) no . .
C48 C51 2.806(6) no . .
C48 C53 3.000(6) no . .
C48 C54 3.180(6) no . .
C50 C56 2.919(7) no . .
C50 C57 3.405(6) no . .
C58 C61 2.764(6) no . .
C58 C66 3.398(6) no . .
C58 C69 3.503(7) no . .
C59 C62 2.807(6) no . .
C60 C63 2.806(6) no . .
C60 C65 2.942(7) no . .
C60 C66 3.322(6) no . .
C62 C68 2.976(6) no . .
C62 C69 3.177(7) no . .
C71 C74 3.205(10) no . .
C72 C77 3.294(10) no . .
C73 C76 3.267(9) no . .
C73 C77 3.490(11) no . .
C73 C78 3.129(7) no . .
C74 C77 3.101(13) no . .
C74 C78 3.353(10) no . .
C75 C78 3.241(8) no . .
F2 C4 3.126(4) no . 2_545
F2 C25 3.574(6) no . 4_555
F2 C26 3.560(6) no . 2_545
F2 C53 3.395(5) no . 2_645
F42 C9 3.267(5) no . .
F42 C49 3.573(5) no . 2_645
F42 C61 3.534(5) no . 2_655
C4 F2 3.126(4) no . 2_555
C9 F42 3.267(5) no . .
C25 F2 3.574(6) no . 4_554
C26 F2 3.560(6) no . 2_555
C49 F42 3.573(5) no . 2_655
C53 F2 3.395(5) no . 2_655
C61 F42 3.534(5) no . 2_645
Ir1 H27 3.0389 no . .
Ir1 H28A 3.5130 no . .
Ir1 H33B 3.3576 no . .
Ir1 H37B 3.2970 no . .
Ir1 H38B 3.5956 no . .
Ir41 H55 3.0244 no . .
Ir41 H64 3.4026 no . .
Ir41 H73A 3.5631 no . .
Ir41 H77A 3.4919 no . .
F1 H12 2.4522 no . .
F1 H13B 2.4941 no . .
F1 H13C 3.3642 no . .
F1 H27 2.4949 no . .
F1 H28A 3.1954 no . .
F1 H28C 3.0841 no . .
F1 H35 2.5549 no . .
F1 H36 2.4385 no . .
F2 H13B 2.8611 no . .
F2 H28C 3.0667 no . .
F2 H35 2.8951 no . .
F2 H36 3.2898 no . .
F41 H55 2.3316 no . .
F41 H56B 3.1628 no . .
F41 H56C 3.2576 no . .
F41 H64 2.3944 no . .
F41 H65A 2.7343 no . .
F41 H65C 3.2151 no . .
F41 H75 2.4987 no . .
F41 H76 2.4500 no . .
F42 H65A 3.2508 no . .
F42 H75 2.5230 no . .
F42 H76 2.9467 no . .
N2 H4 3.1205 no . .
N2 H12 2.5255 no . .
N2 H14A 3.0945 no . .
N2 H15 2.4466 no . .
N2 H17B 3.2828 no . .
N2 H27 3.3277 no . .
N2 H31 3.1279 no . .
N5 H3 3.1134 no . .
N5 H12 3.5516 no . .
N5 H15 3.5003 no . .
N5 H24 2.4629 no . .
N5 H27 2.4652 no . .
N5 H29B 3.2644 no . .
N5 H31 3.4457 no . .
N5 H32 2.7395 no . .
N42 H44 3.1241 no . .
N42 H52 2.5058 no . .
N42 H54B 3.5276 no . .
N42 H55 2.5715 no . .
N42 H57A 2.8165 no . .
N42 H64 3.4289 no . .
N42 H71 2.5092 no . .
N45 H43 3.1217 no . .
N45 H55 3.3810 no . .
N45 H64 2.5196 no . .
N45 H66B 3.0941 no . .
N45 H67 2.4813 no . .
N45 H69A 3.4246 no . .
N45 H71 3.4960 no . .
N45 H72 3.0448 no . .
C1 H3 3.1952 no . .
C1 H4 3.1997 no . .
C1 H12 2.8956 no . .
C1 H15 2.9112 no . .
C1 H24 3.1982 no . .
C1 H27 2.4903 no . .
C1 H31 2.5621 no . .
C1 H32 2.5477 no . .
C3 H12 3.1111 no . .
C3 H14A 2.8303 no . .
C3 H15 2.9402 no . .
C3 H17B 3.0343 no . .
C3 H24 3.4445 no . .
C4 H15 3.5471 no . .
C4 H24 2.6902 no . .
C4 H26A 3.3123 no . .
C4 H27 3.3300 no . .
C4 H29B 3.3123 no . .
C6 H3 2.8296 no . .
C6 H8 3.2477 no . .
C6 H10 3.2596 no . .
C6 H12 2.6588 no . .
C6 H14A 3.0966 no . .
C6 H15 2.6232 no . .
C6 H17B 3.1739 no . .
C6 H31 3.3749 no . .
C7 H3 3.5569 no . .
C7 H9 3.2820 no . .
C7 H13A 2.8026 no . .
C7 H13B 2.6776 no . .
C7 H13C 3.3724 no . .
C7 H14A 2.6817 no . .
C7 H14B 2.7017 no . .
C7 H14C 3.3526 no . .
C8 H10 3.2709 no . .
C8 H12 3.2855 no . .
C8 H13A 2.7704 no . .
C8 H13B 2.9323 no . .
C8 H14B 3.1132 no . .
C10 H8 3.2684 no . .
C10 H15 3.3151 no . .
C10 H16A 3.0890 no . .
C10 H16B 2.8338 no . .
C10 H17A 2.9788 no . .
C10 H17B 3.5689 no . .
C10 H37B 3.5952 no . .
C11 H3 3.5368 no . .
C11 H9 3.2774 no . .
C11 H16A 2.7179 no . .
C11 H16B 2.8224 no . .
C11 H16C 3.3894 no . .
C11 H17A 2.6644 no . .
C11 H17B 2.6725 no . .
C11 H17C 3.3316 no . .
C11 H31 3.1679 no . .
C12 H2 3.55(4) no . .
C12 H8 2.6699 no . .
C13 H2 2.99(5) no . .
C13 H8 2.5922 no . .
C13 H14A 3.3454 no . .
C13 H14B 2.7237 no . .
C13 H14C 2.6664 no . .
C14 H3 3.4107 no . .
C14 H8 3.3831 no . .
C14 H13A 2.6508 no . .
C14 H13B 3.3480 no . .
C14 H13C 2.7317 no . .
C15 H10 2.6879 no . .
C15 H31 2.8811 no . .
C16 H10 2.7140 no . .
C16 H17A 2.7396 no . .
C16 H17B 3.3585 no . .
C16 H17C 2.6533 no . .
C16 H38A 3.2011 no . .
C16 H31 2.9854 no . .
C17 H3 3.4922 no . .
C17 H10 3.2706 no . .
C17 H16A 3.3573 no . .
C17 H16B 2.6591 no . .
C17 H16C 2.7373 no . .
C18 H4 2.7835 no . .
C18 H20 3.2531 no . .
C18 H22 3.2526 no . .
C18 H24 2.6309 no . .
C18 H25C 3.5750 no . .
C18 H26A 3.4831 no . .
C18 H27 2.6141 no . .
C18 H29B 3.2253 no . .
C18 H32 2.4963 no . .
C19 H4 3.2387 no . .
C19 H21 3.2819 no . .
C19 H25A 3.3745 no . .
C19 H25B 2.7998 no . .
C19 H25C 2.6740 no . .
C19 H26A 2.7034 no . .
C19 H26B 2.7059 no . .
C19 H26C 3.3586 no . .
C19 H32 2.7544 no . .
C20 H22 3.2562 no . .
C20 H24 3.3285 no . .
C20 H25B 2.8431 no . .
C20 H25C 3.1956 no . .
C20 H26A 3.3960 no . .
C20 H26B 2.8205 no . .
C20 H32 3.5298 no . .
C22 H20 3.2578 no . .
C22 H27 3.2994 no . .
C22 H28A 3.0338 no . .
C22 H28B 2.7951 no . .
C22 H29A 3.0005 no . .
C22 H29B 3.5241 no . .
C23 H21 3.2771 no . .
C23 H28A 2.6513 no . .
C23 H28B 2.7963 no . .
C23 H28C 3.3574 no . .
C23 H29A 2.7164 no . .
C23 H29B 2.6709 no . .
C23 H29C 3.3456 no . .
C23 H32 3.1384 no . .
C24 H4 3.3142 no . .
C24 H20 2.6557 no . .
C24 H32 3.2374 no . .
C25 H20 2.8476 no . .
C25 H26A 3.3545 no . .
C25 H26B 2.7165 no . .
C25 H26C 2.6639 no . .
C25 H32 3.3214 no . .
C26 H4 3.4452 no . .
C26 H20 2.9814 no . .
C26 H25A 2.7360 no . .
C26 H25B 2.6519 no . .
C26 H25C 3.3510 no . .
C27 H22 2.6610 no . .
C28 H2 3.60(7) no . .
C28 H22 2.7063 no . .
C28 H29A 2.7487 no . .
C28 H29B 3.3791 no . .
C28 H29C 2.7198 no . .
C29 H22 3.2058 no . .
C29 H28A 3.3767 no . .
C29 H28B 2.6945 no . .
C29 H28C 2.7773 no . .
C31 H15 3.2971 no . .
C31 H16A 2.9831 no . .
C31 H25C 3.5041 no . .
C31 H33A 2.9333 no . .
C31 H33B 3.3773 no . .
C31 H34B 3.2119 no . .
C31 H37A 3.3307 no . .
C31 H37B 2.9096 no . .
C31 H36 3.4390 no . .
C32 H25C 2.9755 no . .
C32 H34A 3.3488 no . .
C32 H34B 2.9978 no . .
C32 H38A 3.3338 no . .
C32 H38B 2.7077 no . .
C32 H35 3.2849 no . .
C33 H38B 2.7621 no . .
C33 H31 3.4360 no . .
C33 H35 3.0084 no . .
C34 H37A 3.3258 no . .
C34 H38B 2.6621 no . .
C34 H32 3.3098 no . .
C34 H36 3.4141 no . .
C35 H2 3.40(8) no . .
C35 H33A 3.3281 no . .
C35 H33B 2.9679 no . .
C35 H37A 2.9730 no . .
C35 H37B 3.3620 no . .
C35 H38B 3.1478 no . .
C35 H32 3.4208 no . .
C36 H2 3.43(8) no . .
C36 H34A 3.3131 no . .
C36 H34B 2.7036 no . .
C36 H38A 3.3561 no . .
C36 H38B 2.9439 no . .
C36 H31 3.3017 no . .
C37 H16A 3.5139 no . .
C37 H34B 2.8305 no . .
C37 H31 2.9833 no . .
C37 H35 3.4302 no . .
C38 H16A 2.9119 no . .
C38 H33A 3.2395 no . .
C38 H34B 2.7030 no . .
C38 H32 3.4424 no . .
C38 H36 3.3103 no . .
C41 H43 3.1881 no . .
C41 H44 3.1817 no . .
C41 H52 3.2596 no . .
C41 H55 2.5488 no . .
C41 H57A 3.5489 no . .
C41 H64 2.6606 no . .
C41 H67 3.0278 no . .
C41 H71 2.3765 no . .
C41 H72 2.6184 no . .
C43 H52 2.8040 no . .
C43 H54B 3.1101 no . .
C43 H55 3.4313 no . .
C43 H57A 2.7081 no . .
C44 H52 3.5925 no . .
C44 H57A 3.3943 no . .
C44 H64 3.2723 no . .
C44 H66B 2.8923 no . .
C44 H67 2.9768 no . .
C44 H69A 3.0948 no . .
C46 H43 2.7791 no . .
C46 H48 3.2629 no . .
C46 H50 3.2586 no . .
C46 H52 2.6437 no . .
C46 H54B 3.3801 no . .
C46 H55 2.6749 no . .
C46 H57A 3.0020 no . .
C46 H71 2.5447 no . .
C47 H43 3.2762 no . .
C47 H49 3.2680 no . .
C47 H53A 2.6804 no . .
C47 H53B 2.8221 no . .
C47 H53C 3.3813 no . .
C47 H54A 2.7041 no . .
C47 H54B 2.7150 no . .
C47 H54C 3.3602 no . .
C47 H78B 3.3188 no . .
C47 H71 2.6657 no . .
C48 H50 3.2511 no . .
C48 H52 3.3203 no . .
C48 H53A 3.0854 no . .
C48 H53B 2.8201 no . .
C48 H54A 2.9075 no . .
C48 H54B 3.5060 no . .
C48 H78B 3.4245 no . .
C50 H48 3.2528 no . .
C50 H55 3.2684 no . .
C50 H56A 2.7981 no . .
C50 H56B 2.8894 no . .
C50 H57B 3.2280 no . .
C51 H49 3.2810 no . .
C51 H56A 2.8246 no . .
C51 H56B 2.6980 no . .
C51 H56C 3.3839 no . .
C51 H57A 2.6827 no . .
C51 H57B 2.7116 no . .
C51 H57C 3.3555 no . .
C51 H71 3.5015 no . .
C52 H43 3.3310 no . .
C52 H48 2.6550 no . .
C52 H71 2.8351 no . .
C53 H48 2.7381 no . .
C53 H54A 2.6962 no . .
C53 H54B 3.3383 no . .
C53 H54C 2.6277 no . .
C53 H78B 3.3421 no . .
C53 H71 3.1523 no . .
C54 H43 3.2994 no . .
C54 H48 3.1084 no . .
C54 H53A 3.3327 no . .
C54 H53B 2.6150 no . .
C54 H53C 2.7202 no . .
C55 H50 2.6815 no . .
C55 H64 3.2871 no . .
C56 H50 2.5648 no . .
C56 H57A 3.3622 no . .
C56 H57B 2.7505 no . .
C56 H57C 2.6802 no . .
C57 H50 3.5150 no . .
C57 H56A 2.6766 no . .
C57 H56B 3.3658 no . .
C57 H56C 2.7453 no . .
C57 H64 3.5219 no . .
C58 H44 2.7558 no . .
C58 H60 3.2609 no . .
C58 H62 3.2521 no . .
C58 H64 2.6363 no . .
C58 H66B 3.1954 no . .
C58 H67 2.6224 no . .
C58 H69A 3.3502 no . .
C58 H72 3.2579 no . .
C59 H44 3.5420 no . .
C59 H61 3.2816 no . .
C59 H65A 2.6835 no . .
C59 H65B 2.7876 no . .
C59 H65C 3.3685 no . .
C59 H66A 2.7124 no . .
C59 H66B 2.7167 no . .
C59 H66C 3.3609 no . .
C60 H62 3.2534 no . .
C60 H64 3.2988 no . .
C60 H65A 2.9867 no . .
C60 H65B 2.7637 no . .
C60 H66A 3.0983 no . .
C62 H60 3.2535 no . .
C62 H67 3.3030 no . .
C62 H68A 2.7269 no . .
C62 H68B 3.1420 no . .
C62 H69A 3.4944 no . .
C62 H69B 2.9159 no . .
C63 H44 3.3402 no . .
C63 H61 3.2738 no . .
C63 H68A 2.7530 no . .
C63 H68B 2.7023 no . .
C63 H68C 3.3683 no . .
C63 H69A 2.6978 no . .
C63 H69B 2.7019 no . .
C63 H69C 3.3500 no . .
C63 H72 3.2122 no . .
C64 H55 3.3761 no . .
C64 H60 2.6819 no . .
C65 H42 3.47(4) no . .
C65 H60 2.6328 no . .
C65 H66A 2.7302 no . .
C65 H66B 3.3563 no . .
C65 H66C 2.6588 no . .
C66 H57C 3.5803 no . .
C66 H60 3.3505 no . .
C66 H65A 3.3580 no . .
C66 H65B 2.6661 no . .
C66 H65C 2.7201 no . .
C67 H44 3.5599 no . .
C67 H62 2.6421 no . .
C67 H72 2.9201 no . .
C68 H62 2.7189 no . .
C68 H69A 3.3663 no . .
C68 H69B 2.7312 no . .
C68 H69C 2.6789 no . .
C68 H73A 3.5597 no . .
C68 H72 3.0154 no . .
C69 H44 3.4843 no . .
C69 H62 3.1102 no . .
C69 H68A 2.7064 no . .
C69 H68B 3.3645 no . .
C69 H68C 2.7098 no . .
C71 H52 3.3072 no . .
C71 H53A 2.9393 no . .
C71 H73A 3.3612 no . .
C71 H73B 2.8017 no . .
C71 H74A 3.5517 no . .
C71 H77A 3.0851 no . .
C71 H77B 3.1816 no . .
C71 H76 3.3789 no . .
C72 H67 3.2473 no . .
C72 H68B 3.0854 no . .
C72 H74A 3.0953 no . .
C72 H74B 3.1565 no . .
C72 H78A 2.7873 no . .
C72 H78B 3.3611 no . .
C72 H75 3.3521 no . .
C73 H68B 3.2745 no . .
C73 H77B 3.5892 no . .
C73 H78A 2.9409 no . .
C73 H71 3.4208 no . .
C73 H75 3.1074 no . .
C74 H77B 3.0453 no . .
C74 H78A 3.2875 no . .
C74 H72 3.1372 no . .
C74 H76 3.3579 no . .
C75 H42 2.94(5) no . .
C75 H73A 3.1042 no . .
C75 H73B 3.1616 no . .
C75 H77A 3.3318 no . .
C75 H77B 2.8184 no . .
C75 H78A 3.5791 no . .
C75 H72 3.3675 no . .
C76 H42 3.07(6) no . .
C76 H74A 2.7031 no . .
C76 H74B 3.2866 no . .
C76 H78A 3.1024 no . .
C76 H78B 3.1957 no . .
C76 H71 3.3581 no . .
C77 H73B 3.5514 no . .
C77 H74A 2.9146 no . .
C77 H71 3.0966 no . .
C77 H75 3.4035 no . .
C78 H53A 3.0146 no . .
C78 H73B 3.0191 no . .
C78 H74A 3.2795 no . .
C78 H72 3.4361 no . .
C78 H76 3.1685 no . .
H2 H12 3.2229 no . .
H2 H13B 2.2066 no . .
H2 H13C 3.0995 no . .
H2 H27 3.3899 no . .
H2 H28A 3.4827 no . .
H2 H28C 2.9852 no . .
H2 H35 2.7320 no . .
H2 H36 2.7807 no . .
H42 H55 3.4729 no . .
H42 H56B 3.4970 no . .
H42 H56C 3.5849 no . .
H42 H64 3.4628 no . .
H42 H65A 2.8043 no . .
H42 H65C 3.3959 no . .
H42 H75 2.2501 no . .
H42 H76 2.4953 no . .
H3 H4 2.4678 no . .
H3 H12 3.5111 no . .
H3 H14A 2.5143 no . .
H3 H15 3.3022 no . .
H3 H17B 2.6536 no . .
H4 H24 2.8682 no . .
H4 H26A 2.7452 no . .
H4 H29B 3.3068 no . .
H8 H9 2.3470 no . .
H8 H12 3.5454 no . .
H8 H13A 2.1707 no . .
H8 H13B 2.6462 no . .
H8 H13C 3.5419 no . .
H8 H14B 3.0185 no . .
H9 H10 2.3235 no . .
H10 H15 3.5940 no . .
H10 H16A 2.8607 no . .
H10 H16B 2.2576 no . .
H10 H17A 2.8384 no . .
H12 H13A 2.8493 no . .
H12 H13B 2.3901 no . .
H12 H13C 2.3013 no . .
H12 H14A 2.3523 no . .
H12 H14B 2.8654 no . .
H12 H14C 2.3689 no . .
H12 H27 2.7281 no . .
H13A H14A 3.5639 no . .
H13A H14B 2.5050 no . .
H13A H14C 2.8746 no . .
H13B H14B 3.5869 no . .
H13B H14C 3.5833 no . .
H13C H14A 3.5963 no . .
H13C H14B 3.0806 no . .
H13C H14C 2.5303 no . .
H15 H16A 2.4164 no . .
H15 H16B 2.8717 no . .
H15 H16C 2.3306 no . .
H15 H17A 2.8675 no . .
H15 H17B 2.3462 no . .
H15 H17C 2.3833 no . .
H15 H24 3.2675 no . .
H15 H31 2.3488 no . .
H16A H17C 3.5730 no . .
H16A H37B 3.0479 no . .
H16A H38A 2.2483 no . .
H16A H31 2.4302 no . .
H16B H17A 2.5237 no . .
H16B H17B 3.5801 no . .
H16B H17C 2.8552 no . .
H16C H17A 3.0990 no . .
H16C H17B 3.5980 no . .
H16C H17C 2.5154 no . .
H16C H38A 3.4814 no . .
H16C H31 3.2672 no . .
H20 H21 2.3270 no . .
H20 H25B 2.3542 no . .
H20 H25C 3.1498 no . .
H20 H26A 3.4607 no . .
H20 H26B 2.4534 no . .
H21 H22 2.3290 no . .
H22 H27 3.5788 no . .
H22 H28A 2.8847 no . .
H22 H28B 2.2374 no . .
H22 H29A 2.7712 no . .
H24 H25A 2.3309 no . .
H24 H25B 2.8719 no . .
H24 H25C 2.4178 no . .
H24 H26A 2.3536 no . .
H24 H26B 2.8647 no . .
H24 H26C 2.3686 no . .
H24 H31 3.5564 no . .
H24 H32 3.1251 no . .
H25A H26B 3.0747 no . .
H25A H26C 2.5290 no . .
H25B H26A 3.5678 no . .
H25B H26B 2.4953 no . .
H25B H26C 2.8717 no . .
H25C H26B 3.5798 no . .
H25C H26C 3.5807 no . .
H25C H31 3.5164 no . .
H25C H32 2.5949 no . .
H27 H28A 2.4026 no . .
H27 H28B 2.8606 no . .
H27 H28C 2.3146 no . .
H27 H29A 2.8610 no . .
H27 H29B 2.3550 no . .
H27 H29C 2.3536 no . .
H28A H33B 3.4367 no . .
H28A H35 2.9458 no . .
H28B H29A 2.5401 no . .
H28B H29B 3.5996 no . .
H28B H29C 2.9388 no . .
H28C H29A 3.1067 no . .
H28C H29C 2.5979 no . .
H33A H34A 2.5453 no . .
H33A H34B 2.2462 no . .
H33A H38B 2.6434 no . .
H33A H32 2.6886 no . .
H33B H34A 2.2431 no . .
H33B H34B 2.8342 no . .
H33B H32 2.2899 no . .
H33B H35 3.1564 no . .
H34A H38B 3.5592 no . .
H34A H35 2.3484 no . .
H34B H37A 2.7563 no . .
H34B H38A 3.5844 no . .
H34B H38B 2.0877 no . .
H34B H35 2.8651 no . .
H37A H38A 2.5073 no . .
H37A H38B 2.2569 no . .
H37A H36 2.6643 no . .
H37B H38A 2.2537 no . .
H37B H38B 2.8411 no . .
H37B H31 3.0788 no . .
H37B H36 2.2907 no . .
H38A H31 2.3616 no . .
H38B H31 2.8738 no . .
H43 H44 2.4757 no . .
H43 H52 2.9778 no . .
H43 H54B 2.5242 no . .
H43 H57A 2.7558 no . .
H44 H66B 2.8054 no . .
H44 H67 3.2863 no . .
H44 H69A 2.6725 no . .
H48 H49 2.3088 no . .
H48 H52 3.5895 no . .
H48 H53A 2.9451 no . .
H48 H53B 2.2655 no . .
H48 H54A 2.6234 no . .
H49 H50 2.3320 no . .
H50 H55 3.5183 no . .
H50 H56A 2.2008 no . .
H50 H56B 2.5364 no . .
H50 H56C 3.5267 no . .
H50 H57B 3.2114 no . .
H52 H53A 2.4345 no . .
H52 H53B 2.8748 no . .
H52 H53C 2.3274 no . .
H52 H54A 2.8640 no . .
H52 H54B 2.3509 no . .
H52 H54C 2.3703 no . .
H52 H71 2.4649 no . .
H53A H54A 3.5547 no . .
H53A H54C 3.5526 no . .
H53A H78A 3.1915 no . .
H53A H78B 2.4515 no . .
H53A H71 2.5956 no . .
H53B H54A 2.4582 no . .
H53B H54B 3.5396 no . .
H53B H54C 2.8135 no . .
H53C H54A 3.0692 no . .
H53C H54B 3.5878 no . .
H53C H54C 2.4977 no . .
H55 H56A 2.8501 no . .
H55 H56B 2.3887 no . .
H55 H56C 2.3012 no . .
H55 H57A 2.3509 no . .
H55 H57B 2.8666 no . .
H55 H57C 2.3704 no . .
H55 H64 2.3953 no . .
H55 H76 3.5988 no . .
H56A H57A 3.5895 no . .
H56A H57B 2.5423 no . .
H56A H57C 2.8938 no . .
H56B H57C 3.5950 no . .
H56B H76 3.0680 no . .
H56C H57B 3.1012 no . .
H56C H57C 2.5404 no . .
H57A H64 3.4093 no . .
H57A H66B 3.3812 no . .
H57A H66C 3.5602 no . .
H57C H64 3.2795 no . .
H57C H66B 3.5366 no . .
H57C H66C 2.9667 no . .
H60 H61 2.3285 no . .
H60 H64 3.5715 no . .
H60 H65A 2.7469 no . .
H60 H65B 2.1735 no . .
H60 H65C 3.5701 no . .
H60 H66A 2.9589 no . .
H61 H62 2.3224 no . .
H62 H67 3.5746 no . .
H62 H68A 2.1798 no . .
H62 H68B 3.0220 no . .
H62 H68C 3.5987 no . .
H62 H69B 2.6358 no . .
H64 H65A 2.4014 no . .
H64 H65B 2.8670 no . .
H64 H65C 2.3309 no . .
H64 H66A 2.8726 no . .
H64 H66B 2.3587 no . .
H64 H66C 2.3815 no . .
H65A H66C 3.5737 no . .
H65B H66A 2.5214 no . .
H65B H66B 3.5817 no . .
H65B H66C 2.8812 no . .
H65C H66A 3.0668 no . .
H65C H66B 3.5882 no . .
H65C H66C 2.5028 no . .
H67 H68A 2.8766 no . .
H67 H68B 2.3882 no . .
H67 H68C 2.3627 no . .
H67 H69A 2.3549 no . .
H67 H69B 2.8665 no . .
H67 H69C 2.3709 no . .
H67 H72 2.3576 no . .
H68A H69B 2.5529 no . .
H68A H69C 2.9485 no . .
H68B H69C 3.5779 no . .
H68B H73A 2.6007 no . .
H68B H72 2.4279 no . .
H68C H69A 3.5891 no . .
H68C H69B 3.0310 no . .
H68C H69C 2.5002 no . .
H68C H72 3.3346 no . .
H73A H74A 2.6012 no . .
H73A H74B 2.0242 no . .
H73A H72 2.2932 no . .
H73A H75 3.4955 no . .
H73B H74A 2.0230 no . .
H73B H74B 2.5469 no . .
H73B H77B 3.4728 no . .
H73B H78A 2.5274 no . .
H73B H72 2.7761 no . .
H74A H77B 2.5513 no . .
H74A H78A 3.0191 no . .
H74A H75 2.7544 no . .
H74A H76 3.5897 no . .
H74B H75 2.2425 no . .
H77A H78A 2.6335 no . .
H77A H78B 2.0478 no . .
H77A H71 3.4604 no . .
H77A H76 2.2362 no . .
H77B H78A 2.0487 no . .
H77B H78B 2.5480 no . .
H77B H76 2.7219 no . .
H78A H71 2.7901 no . .
H78B H71 2.2804 no . .
H31 H32 2.3201 no . .
H35 H36 2.2666 no . .
H71 H72 2.2982 no . .
H75 H76 2.2565 no . .
F1 H25A 3.5769 no . 4_555
F2 H4 2.1918 no . 2_545
F2 H25A 2.5952 no . 4_555
F2 H26A 2.5890 no . 2_545
F2 H53B 2.6277 no . 2_645
F2 H53C 3.3508 no . 2_645
F42 H9 2.4538 no . .
F42 H10 3.1915 no . .
F42 H44 2.9282 no . 4_555
F42 H49 2.8939 no . 2_645
F42 H50 3.1376 no . 2_645
F42 H61 2.6383 no . 2_655
C3 H28A 3.2978 no . 2_555
C3 H28C 3.4975 no . 2_555
C4 H26C 3.4880 no . 3_565
C4 H35 3.5781 no . 2_555
C6 H68A 3.3694 no . 2_655
C7 H68A 3.1687 no . 2_655
C8 H62 3.3888 no . 2_655
C8 H66A 3.3992 no . 4_555
C8 H66C 3.4323 no . 4_555
C8 H68A 3.0441 no . 2_655
C9 H49 3.0313 no . 2_645
C9 H62 2.8447 no . 2_655
C9 H66B 3.5741 no . 4_555
C9 H68A 3.1473 no . 2_655
C10 H56C 3.5498 no . .
C10 H62 3.3288 no . 2_655
C10 H65C 3.4737 no . .
C10 H68A 3.3147 no . 2_655
C11 H68A 3.4256 no . 2_655
C13 H16C 3.3999 no . 4_555
C13 H25A 3.5448 no . 4_555
C13 H25C 3.4916 no . 4_555
C13 H38A 3.2292 no . 4_555
C14 H34A 3.5167 no . 2_555
C14 H38B 3.2906 no . 4_555
C14 H68A 3.4530 no . 2_655
C14 H68C 3.3398 no . 2_655
C16 H13A 3.4119 no . 4_554
C16 H54A 3.5124 no . 3_665
C16 H56C 3.4349 no . .
C16 H57C 3.4967 no . .
C16 H65C 3.0761 no . .
C16 H66C 3.4504 no . .
C17 H26B 3.0940 no . 3_565
C17 H54C 3.5075 no . 3_665
C17 H56C 3.5767 no . .
C17 H68B 3.2729 no . 2_655
C17 H73A 2.8251 no . 2_655
C18 H53C 2.9160 no . 1_455
C19 H53C 2.9543 no . 1_455
C20 H53C 2.9791 no . 1_455
C20 H54C 3.0582 no . 1_455
C20 H73B 3.4861 no . 4_454
C20 H74A 3.0598 no . 4_454
C21 H52 3.1791 no . 1_455
C21 H53C 2.9734 no . 1_455
C21 H54C 3.4044 no . 1_455
C21 H67 3.5080 no . 1_455
C21 H69C 3.2488 no . 1_455
C21 H74A 3.0658 no . 4_454
C22 H52 3.4844 no . 1_455
C22 H53C 2.9500 no . 1_455
C22 H67 3.4395 no . 1_455
C22 H68C 3.1049 no . 1_455
C23 H53C 2.9566 no . 1_455
C24 H26C 3.1839 no . 3_565
C25 H13C 3.1359 no . 4_554
C25 H28C 2.9173 no . 4_554
C25 H29C 3.0733 no . 4_554
C26 H17C 3.1712 no . 3_565
C26 H24 3.3673 no . 3_565
C26 H26C 2.9308 no . 3_565
C26 H54C 3.4393 no . 1_455
C28 H3 2.8315 no . 2_545
C28 H25A 3.4880 no . 4_555
C28 H25B 3.2242 no . 4_555
C28 H68C 3.5140 no . 1_455
C29 H25B 3.2455 no . 4_555
C29 H34A 3.4575 no . 2_555
C29 H53A 3.2650 no . 1_455
C29 H53C 3.5829 no . 1_455
C29 H73B 3.3141 no . 1_455
C29 H78A 3.0696 no . 1_455
C31 H13A 3.3672 no . 4_554
C31 H13C 3.0773 no . 4_554
C32 H13C 3.4838 no . 4_554
C33 H33A 2.9733 no . 3_555
C34 H29B 3.4182 no . 2_545
C34 H33A 3.2855 no . 3_555
C35 H29B 3.3071 no . 2_545
C36 H48 3.5259 no . 2_645
C36 H53A 3.3442 no . 2_645
C36 H53B 3.3999 no . 2_645
C36 H78B 3.1605 no . 2_645
C37 H65B 3.3275 no . .
C37 H77A 3.3779 no . 2_645
C37 H78B 2.9427 no . 2_645
C38 H13A 3.1101 no . 4_554
C38 H13C 3.4586 no . 4_554
C38 H14B 3.4853 no . 4_554
C38 H14C 3.5431 no . 4_554
C43 H57B 3.4511 no . 3_665
C46 H57B 3.2280 no . 3_665
C47 H57B 3.1603 no . 3_665
C48 H57B 3.4495 no . 3_665
C48 H57C 3.5892 no . 3_665
C48 H36 3.4168 no . 2_655
C49 H9 3.4869 no . 2_655
C49 H57A 3.4332 no . 3_665
C49 H65A 3.5282 no . 2_655
C50 H57A 3.4817 no . 3_665
C50 H65A 3.3984 no . 2_655
C51 H57B 3.5678 no . 3_665
C53 H29A 3.5697 no . 1_655
C53 H29B 3.3605 no . 1_655
C53 H36 3.4020 no . 2_655
C54 H17C 3.0259 no . 3_665
C54 H57B 3.1639 no . 3_665
C54 H57C 3.4075 no . 3_665
C54 H74B 2.9656 no . 4_554
C56 H16B 3.4115 no . .
C56 H17A 3.4497 no . .
C57 H54A 3.4621 no . 3_665
C57 H54B 3.1839 no . 3_665
C60 H56B 3.2673 no . 2_645
C60 H69A 3.5158 no . 3_655
C60 H69B 3.5452 no . 3_655
C60 H76 3.4203 no . 2_645
C61 H56B 3.1546 no . 2_645
C61 H76 3.3059 no . 2_645
C62 H9 3.5034 no . 2_645
C62 H66A 3.5692 no . 3_655
C65 H16A 3.4735 no . .
C65 H37B 3.2618 no . .
C65 H38A 3.5314 no . .
C66 H8 2.9768 no . 4_554
C66 H9 3.4451 no . 4_554
C66 H69B 3.4903 no . 3_655
C67 H21 3.4698 no . 1_655
C67 H22 3.3032 no . 1_655
C68 H14A 3.4455 no . 2_645
C68 H14B 3.3925 no . 2_645
C68 H17B 3.4349 no . 2_645
C68 H22 3.0160 no . 1_655
C68 H28B 3.4014 no . 1_655
C69 H14B 3.5993 no . 2_645
C69 H21 3.1845 no . 1_655
C69 H60 3.4958 no . 3_655
C69 H66A 3.4855 no . 3_655
C69 H77B 3.0224 no . 4_554
C71 H29A 2.8355 no . 1_655
C72 H22 3.5147 no . 1_655
C72 H29A 2.9607 no . 1_655
C73 H17A 3.5306 no . 2_645
C73 H17B 3.4849 no . 2_645
C73 H20 3.2343 no . 4_655
C73 H29A 3.2674 no . 1_655
C74 H20 3.1669 no . 4_655
C74 H21 3.4263 no . 4_655
C74 H54B 3.3333 no . 4_555
C74 H54C 3.3306 no . 4_555
C75 H44 3.4627 no . 4_555
C76 H60 3.4002 no . 2_655
C76 H61 3.4232 no . 2_655
C76 H69A 3.1936 no . 4_555
C77 H37A 2.9156 no . 2_655
C77 H60 3.3972 no . 2_655
C77 H69A 3.2442 no . 4_555
C77 H69C 3.4687 no . 4_555
C78 H29A 3.0343 no . 1_655
C78 H37A 2.7789 no . 2_655
H2 H4 3.0114 no . 2_545
H2 H25A 2.7460 no . 4_555
H2 H26A 3.5021 no . 2_545
H2 H53B 2.9405 no . 2_645
H42 H9 3.1564 no . .
H42 H10 3.1820 no . .
H42 H49 3.4624 no . 2_645
H42 H50 3.3828 no . 2_645
H42 H61 2.9098 no . 2_655
H3 C28 2.8315 no . 2_555
H3 H28A 2.5107 no . 2_555
H3 H28B 2.7152 no . 2_555
H3 H28C 2.7905 no . 2_555
H3 H68C 3.3840 no . 2_655
H4 F2 2.1918 no . 2_555
H4 H2 3.0114 no . 2_555
H4 H26C 3.3560 no . 3_565
H4 H28A 3.5441 no . 2_555
H4 H28C 3.3991 no . 2_555
H4 H53B 3.4793 no . 1_455
H4 H53C 3.1959 no . 1_455
H4 H35 3.0402 no . 2_555
H8 C66 2.9768 no . 4_555
H8 H62 3.5725 no . 2_655
H8 H66A 2.7556 no . 4_555
H8 H66B 3.1255 no . 4_555
H8 H66C 2.5717 no . 4_555
H8 H68A 3.4474 no . 2_655
H9 F42 2.4538 no . .
H9 C49 3.4869 no . 2_645
H9 C62 3.5034 no . 2_655
H9 C66 3.4451 no . 4_555
H9 H42 3.1564 no . .
H9 H49 2.5957 no . 2_645
H9 H61 3.3361 no . 2_655
H9 H62 2.7003 no . 2_655
H9 H66A 3.3835 no . 4_555
H9 H66B 2.8972 no . 4_555
H9 H66C 3.5213 no . 4_555
H10 F42 3.1915 no . .
H10 H42 3.1820 no . .
H10 H56C 2.7292 no . .
H10 H62 3.4869 no . 2_655
H10 H65C 2.8424 no . .
H13A C16 3.4119 no . 4_555
H13A C31 3.3672 no . 4_555
H13A C38 3.1101 no . 4_555
H13A H16A 2.9467 no . 4_555
H13A H16C 2.9675 no . 4_555
H13A H38A 2.4437 no . 4_555
H13A H38B 3.2015 no . 4_555
H13A H66C 3.3300 no . 4_555
H13A H31 3.3949 no . 4_555
H13B H16C 3.1488 no . 4_555
H13B H25A 3.3841 no . 4_555
H13C C25 3.1359 no . 4_555
H13C C31 3.0773 no . 4_555
H13C C32 3.4838 no . 4_555
H13C C38 3.4586 no . 4_555
H13C H16C 3.5527 no . 4_555
H13C H25A 2.8439 no . 4_555
H13C H25C 2.5483 no . 4_555
H13C H38A 3.1982 no . 4_555
H13C H38B 3.4542 no . 4_555
H13C H31 3.1328 no . 4_555
H14A C68 3.4455 no . 2_655
H14A H28A 3.2707 no . 2_555
H14A H33B 3.3942 no . 2_555
H14A H34A 3.3783 no . 2_555
H14A H68A 3.1979 no . 2_655
H14A H68C 2.8058 no . 2_655
H14B C38 3.4853 no . 4_555
H14B C68 3.3925 no . 2_655
H14B C69 3.5993 no . 2_655
H14B H38A 3.2084 no . 4_555
H14B H38B 2.8634 no . 4_555
H14B H68A 2.9574 no . 2_655
H14B H68C 2.9759 no . 2_655
H14B H69B 3.2490 no . 2_655
H14B H69C 3.1519 no . 2_655
H14C C38 3.5431 no . 4_555
H14C H33A 2.7667 no . 4_555
H14C H33B 3.0353 no . 2_555
H14C H34A 2.8176 no . 2_555
H14C H38A 3.5974 no . 4_555
H14C H38B 2.8473 no . 4_555
H15 H26C 3.5257 no . 3_565
H16A C65 3.4735 no . .
H16A H13A 2.9467 no . 4_554
H16A H65C 2.5859 no . .
H16A H66C 3.1870 no . .
H16B C56 3.4115 no . .
H16B H54A 3.4552 no . 3_665
H16B H56C 2.5051 no . .
H16B H57C 2.7818 no . .
H16B H65C 2.6846 no . .
H16B H66C 3.1694 no . .
H16C C13 3.3999 no . 4_554
H16C H13A 2.9675 no . 4_554
H16C H13B 3.1488 no . 4_554
H16C H13C 3.5527 no . 4_554
H16C H54A 2.7900 no . 3_665
H16C H57C 3.3433 no . .
H16C H66C 3.4252 no . .
H17A C56 3.4497 no . .
H17A C73 3.5306 no . 2_655
H17A H56A 3.2912 no . .
H17A H56C 2.7535 no . .
H17A H68A 3.5634 no . 2_655
H17A H68B 2.8881 no . 2_655
H17A H73A 2.5653 no . 2_655
H17A H74B 3.3597 no . 2_655
H17B C68 3.4349 no . 2_655
H17B C73 3.4849 no . 2_655
H17B H26B 2.9594 no . 3_565
H17B H26C 3.5553 no . 3_565
H17B H28B 3.2863 no . 2_555
H17B H68A 3.4634 no . 2_655
H17B H68B 2.7663 no . 2_655
H17B H68C 3.5802 no . 2_655
H17B H73A 2.5837 no . 2_655
H17B H73B 3.5665 no . 2_655
H17C C26 3.1712 no . 3_565
H17C C54 3.0259 no . 3_665
H17C H26A 3.3163 no . 3_565
H17C H26B 2.4018 no . 3_565
H17C H26C 3.3771 no . 3_565
H17C H54A 2.7982 no . 3_665
H17C H54B 3.2167 no . 3_665
H17C H54C 2.5885 no . 3_665
H17C H73A 2.8523 no . 2_655
H17C H74B 3.3326 no . 2_655
H20 C73 3.2343 no . 4_454
H20 C74 3.1669 no . 4_454
H20 H53C 3.5485 no . 1_455
H20 H54C 2.9035 no . 1_455
H20 H73A 3.5332 no . 4_454
H20 H73B 2.5540 no . 4_454
H20 H74A 2.4563 no . 4_454
H20 H74B 3.3557 no . 4_454
H21 C67 3.4698 no . 1_455
H21 C69 3.1845 no . 1_455
H21 C74 3.4263 no . 4_454
H21 H52 3.0726 no . 1_455
H21 H53C 3.5292 no . 1_455
H21 H54C 3.4813 no . 1_455
H21 H67 2.9161 no . 1_455
H21 H68C 3.4827 no . 1_455
H21 H69A 3.2734 no . 1_455
H21 H69C 2.5223 no . 1_455
H21 H74A 2.4724 no . 4_454
H21 H77B 3.2637 no . 4_454
H22 C67 3.3032 no . 1_455
H22 C68 3.0160 no . 1_455
H22 C72 3.5147 no . 1_455
H22 H52 3.5742 no . 1_455
H22 H53C 3.4894 no . 1_455
H22 H67 2.7659 no . 1_455
H22 H68B 3.1757 no . 1_455
H22 H68C 2.3249 no . 1_455
H22 H69C 3.3527 no . 1_455
H22 H72 3.2016 no . 1_455
H24 C26 3.3673 no . 3_565
H24 H26A 3.3445 no . 3_565
H24 H26C 2.5587 no . 3_565
H25A F1 3.5769 no . 4_554
H25A F2 2.5952 no . 4_554
H25A C13 3.5448 no . 4_554
H25A C28 3.4880 no . 4_554
H25A H2 2.7460 no . 4_554
H25A H13B 3.3841 no . 4_554
H25A H13C 2.8439 no . 4_554
H25A H26A 3.3216 no . 3_565
H25A H28C 2.5258 no . 4_554
H25A H29C 3.3456 no . 4_554
H25B C28 3.2242 no . 4_554
H25B C29 3.2455 no . 4_554
H25B H28B 3.3683 no . 4_554
H25B H28C 2.4475 no . 4_554
H25B H29A 3.5043 no . 4_554
H25B H29C 2.4063 no . 4_554
H25B H73B 3.0974 no . 4_454
H25C C13 3.4916 no . 4_554
H25C H13C 2.5483 no . 4_554
H25C H28C 3.5150 no . 4_554
H25C H29C 3.0378 no . 4_554
H26A F2 2.5890 no . 2_555
H26A H2 3.5021 no . 2_555
H26A H17C 3.3163 no . 3_565
H26A H24 3.3445 no . 3_565
H26A H25A 3.3216 no . 3_565
H26A H26C 2.8436 no . 3_565
H26A H53B 3.4337 no . 1_455
H26A H53C 3.1954 no . 1_455
H26A H54C 3.2631 no . 1_455
H26B C17 3.0940 no . 3_565
H26B H17B 2.9594 no . 3_565
H26B H17C 2.4018 no . 3_565
H26B H54C 2.7799 no . 1_455
H26B H73B 3.5238 no . 4_454
H26C C4 3.4880 no . 3_565
H26C C24 3.1839 no . 3_565
H26C C26 2.9308 no . 3_565
H26C H4 3.3560 no . 3_565
H26C H15 3.5257 no . 3_565
H26C H17B 3.5553 no . 3_565
H26C H17C 3.3771 no . 3_565
H26C H24 2.5587 no . 3_565
H26C H26A 2.8436 no . 3_565
H26C H26C 2.4656 no . 3_565
H28A C3 3.2978 no . 2_545
H28A H3 2.5107 no . 2_545
H28A H4 3.5441 no . 2_545
H28A H14A 3.2707 no . 2_545
H28A H68C 3.4158 no . 1_455
H28B C68 3.4014 no . 1_455
H28B H3 2.7152 no . 2_545
H28B H17B 3.2863 no . 2_545
H28B H25B 3.3683 no . 4_555
H28B H68B 3.1434 no . 1_455
H28B H68C 2.7647 no . 1_455
H28B H73A 3.3900 no . 1_455
H28B H73B 3.1847 no . 1_455
H28C C3 3.4975 no . 2_545
H28C C25 2.9173 no . 4_555
H28C H3 2.7905 no . 2_545
H28C H4 3.3991 no . 2_545
H28C H25A 2.5258 no . 4_555
H28C H25B 2.4475 no . 4_555
H28C H25C 3.5150 no . 4_555
H29A C53 3.5697 no . 1_455
H29A C71 2.8355 no . 1_455
H29A C72 2.9607 no . 1_455
H29A C73 3.2674 no . 1_455
H29A C78 3.0343 no . 1_455
H29A H25B 3.5043 no . 4_555
H29A H53A 2.8665 no . 1_455
H29A H53C 3.3980 no . 1_455
H29A H73B 2.6549 no . 1_455
H29A H78A 2.4725 no . 1_455
H29A H78B 3.3215 no . 1_455
H29A H71 3.2626 no . 1_455
H29A H72 3.4451 no . 1_455
H29B C34 3.4182 no . 2_555
H29B C35 3.3071 no . 2_555
H29B C53 3.3605 no . 1_455
H29B H34A 2.8835 no . 2_555
H29B H34B 3.5493 no . 2_555
H29B H53A 2.7868 no . 1_455
H29B H53C 3.0985 no . 1_455
H29B H78A 3.1934 no . 1_455
H29B H35 3.2045 no . 2_555
H29C C25 3.0733 no . 4_555
H29C H25A 3.3456 no . 4_555
H29C H25B 2.4063 no . 4_555
H29C H25C 3.0378 no . 4_555
H29C H34A 3.1292 no . 2_555
H29C H73B 3.1180 no . 1_455
H29C H78A 3.0726 no . 1_455
H33A C33 2.9733 no . 3_555
H33A C34 3.2855 no . 3_555
H33A H14C 2.7667 no . 4_554
H33A H33A 2.3998 no . 3_555
H33A H33B 2.9161 no . 3_555
H33A H34A 2.9707 no . 3_555
H33A H34B 3.3173 no . 3_555
H33B H14A 3.3942 no . 2_545
H33B H14C 3.0353 no . 2_545
H33B H33A 2.9161 no . 3_555
H34A C14 3.5167 no . 2_545
H34A C29 3.4575 no . 2_545
H34A H14A 3.3783 no . 2_545
H34A H14C 2.8176 no . 2_545
H34A H29B 2.8835 no . 2_545
H34A H29C 3.1292 no . 2_545
H34A H33A 2.9707 no . 3_555
H34B H29B 3.5493 no . 2_545
H34B H33A 3.3173 no . 3_555
H34B H78A 3.2576 no . 2_645
H37A C77 2.9156 no . 2_645
H37A C78 2.7789 no . 2_645
H37A H65B 3.0759 no . .
H37A H77A 2.4516 no . 2_645
H37A H77B 2.9898 no . 2_645
H37A H78A 2.9315 no . 2_645
H37A H78B 2.1311 no . 2_645
H37B C65 3.2618 no . .
H37B H49 3.2560 no . 2_645
H37B H65A 3.4733 no . .
H37B H65B 2.8806 no . .
H37B H65C 2.9294 no . .
H37B H77A 3.5363 no . 2_645
H37B H78B 3.3312 no . 2_645
H38A C13 3.2292 no . 4_554
H38A C65 3.5314 no . .
H38A H13A 2.4437 no . 4_554
H38A H13C 3.1982 no . 4_554
H38A H14B 3.2084 no . 4_554
H38A H14C 3.5974 no . 4_554
H38A H65B 3.0378 no . .
H38A H65C 3.1169 no . .
H38A H66C 3.5832 no . .
H38B C14 3.2906 no . 4_554
H38B H13A 3.2015 no . 4_554
H38B H13C 3.4542 no . 4_554
H38B H14B 2.8634 no . 4_554
H38B H14C 2.8473 no . 4_554
H43 H50 3.3561 no . 3_665
H43 H56A 3.5274 no . 3_665
H43 H57B 2.7261 no . 3_665
H43 H74B 3.2552 no . 4_554
H43 H75 3.1960 no . 4_554
H44 F42 2.9282 no . 4_554
H44 C75 3.4627 no . 4_554
H44 H61 2.9167 no . 3_655
H44 H75 3.2217 no . 4_554
H44 H76 3.5498 no . 4_554
H48 C36 3.5259 no . 2_655
H48 H36 2.7746 no . 2_655
H49 F42 2.8939 no . 2_655
H49 C9 3.0313 no . 2_655
H49 H42 3.4624 no . 2_655
H49 H9 2.5957 no . 2_655
H49 H37B 3.2560 no . 2_655
H49 H65A 3.1618 no . 2_655
H50 F42 3.1376 no . 2_655
H50 H42 3.3828 no . 2_655
H50 H43 3.3561 no . 3_665
H50 H65A 2.9158 no . 2_655
H50 H75 3.4658 no . 2_655
H52 C21 3.1791 no . 1_655
H52 C22 3.4844 no . 1_655
H52 H21 3.0726 no . 1_655
H52 H22 3.5742 no . 1_655
H53A C29 3.2650 no . 1_655
H53A C36 3.3442 no . 2_655
H53A H29A 2.8665 no . 1_655
H53A H29B 2.7868 no . 1_655
H53A H36 3.1253 no . 2_655
H53B F2 2.6277 no . 2_655
H53B C36 3.3999 no . 2_655
H53B H2 2.9405 no . 2_655
H53B H4 3.4793 no . 1_655
H53B H26A 3.4337 no . 1_655
H53B H35 3.5022 no . 2_655
H53B H36 2.7835 no . 2_655
H53C F2 3.3508 no . 2_655
H53C C18 2.9160 no . 1_655
H53C C19 2.9543 no . 1_655
H53C C20 2.9791 no . 1_655
H53C C21 2.9734 no . 1_655
H53C C22 2.9500 no . 1_655
H53C C23 2.9566 no . 1_655
H53C C29 3.5829 no . 1_655
H53C H4 3.1959 no . 1_655
H53C H20 3.5485 no . 1_655
H53C H21 3.5292 no . 1_655
H53C H22 3.4894 no . 1_655
H53C H26A 3.1954 no . 1_655
H53C H29A 3.3980 no . 1_655
H53C H29B 3.0985 no . 1_655
H54A C16 3.5124 no . 3_665
H54A C57 3.4621 no . 3_665
H54A H16B 3.4552 no . 3_665
H54A H16C 2.7900 no . 3_665
H54A H17C 2.7982 no . 3_665
H54A H57B 3.1154 no . 3_665
H54A H57C 2.9030 no . 3_665
H54B C57 3.1839 no . 3_665
H54B C74 3.3333 no . 4_554
H54B H17C 3.2167 no . 3_665
H54B H56A 3.1430 no . 3_665
H54B H57B 2.4909 no . 3_665
H54B H57C 3.0326 no . 3_665
H54B H74A 3.4554 no . 4_554
H54B H74B 2.4176 no . 4_554
H54C C17 3.5075 no . 3_665
H54C C20 3.0582 no . 1_655
H54C C21 3.4044 no . 1_655
H54C C26 3.4393 no . 1_655
H54C C74 3.3306 no . 4_554
H54C H17C 2.5885 no . 3_665
H54C H20 2.9035 no . 1_655
H54C H21 3.4813 no . 1_655
H54C H26A 3.2631 no . 1_655
H54C H26B 2.7799 no . 1_655
H54C H74A 3.1512 no . 4_554
H54C H74B 2.6475 no . 4_554
H56A H17A 3.2912 no . .
H56A H43 3.5274 no . 3_665
H56A H54B 3.1430 no . 3_665
H56A H74B 3.2195 no . 2_655
H56A H75 3.4851 no . 2_655
H56B C60 3.2673 no . 2_655
H56B C61 3.1546 no . 2_655
H56B H60 3.2771 no . 2_655
H56B H61 3.1071 no . 2_655
H56C C10 3.5498 no . .
H56C C16 3.4349 no . .
H56C C17 3.5767 no . .
H56C H10 2.7292 no . .
H56C H16B 2.5051 no . .
H56C H17A 2.7535 no . .
H57A C49 3.4332 no . 3_665
H57A C50 3.4817 no . 3_665
H57A H57B 3.3661 no . 3_665
H57B C43 3.4511 no . 3_665
H57B C46 3.2280 no . 3_665
H57B C47 3.1603 no . 3_665
H57B C48 3.4495 no . 3_665
H57B C51 3.5678 no . 3_665
H57B C54 3.1639 no . 3_665
H57B H43 2.7261 no . 3_665
H57B H54A 3.1154 no . 3_665
H57B H54B 2.4909 no . 3_665
H57B H57A 3.3661 no . 3_665
H57B H57B 3.5769 no . 3_665
H57C C16 3.4967 no . .
H57C C48 3.5892 no . 3_665
H57C C54 3.4075 no . 3_665
H57C H16B 2.7818 no . .
H57C H16C 3.3433 no . .
H57C H54A 2.9030 no . 3_665
H57C H54B 3.0326 no . 3_665
H60 C69 3.4958 no . 3_655
H60 C76 3.4002 no . 2_645
H60 C77 3.3972 no . 2_645
H60 H56B 3.2771 no . 2_645
H60 H69A 3.0167 no . 3_655
H60 H69B 3.0739 no . 3_655
H60 H77A 2.6960 no . 2_645
H60 H76 2.8666 no . 2_645
H61 F42 2.6383 no . 2_645
H61 C76 3.4232 no . 2_645
H61 H42 2.9098 no . 2_645
H61 H9 3.3361 no . 2_645
H61 H44 2.9167 no . 3_655
H61 H56B 3.1071 no . 2_645
H61 H69A 3.4496 no . 3_655
H61 H76 2.6464 no . 2_645
H62 C8 3.3888 no . 2_645
H62 C9 2.8447 no . 2_645
H62 C10 3.3288 no . 2_645
H62 H8 3.5725 no . 2_645
H62 H9 2.7003 no . 2_645
H62 H10 3.4869 no . 2_645
H62 H66A 2.9872 no . 3_655
H62 H66B 3.3493 no . 3_655
H65A C49 3.5282 no . 2_645
H65A C50 3.3984 no . 2_645
H65A H37B 3.4733 no . .
H65A H49 3.1618 no . 2_645
H65A H50 2.9158 no . 2_645
H65B C37 3.3275 no . .
H65B H37A 3.0759 no . .
H65B H37B 2.8806 no . .
H65B H38A 3.0378 no . .
H65B H69B 3.5568 no . 3_655
H65B H77A 2.8773 no . 2_645
H65C C10 3.4737 no . .
H65C C16 3.0761 no . .
H65C H10 2.8424 no . .
H65C H16A 2.5859 no . .
H65C H16B 2.6846 no . .
H65C H37B 2.9294 no . .
H65C H38A 3.1169 no . .
H66A C8 3.3992 no . 4_554
H66A C62 3.5692 no . 3_655
H66A C69 3.4855 no . 3_655
H66A H8 2.7556 no . 4_554
H66A H9 3.3835 no . 4_554
H66A H62 2.9872 no . 3_655
H66A H69B 2.5175 no . 3_655
H66B C9 3.5741 no . 4_554
H66B H8 3.1255 no . 4_554
H66B H9 2.8972 no . 4_554
H66B H62 3.3493 no . 3_655
H66C C8 3.4323 no . 4_554
H66C C16 3.4504 no . .
H66C H8 2.5717 no . 4_554
H66C H9 3.5213 no . 4_554
H66C H13A 3.3300 no . 4_554
H66C H16A 3.1870 no . .
H66C H16B 3.1694 no . .
H66C H16C 3.4252 no . .
H66C H38A 3.5832 no . .
H67 C21 3.5080 no . 1_655
H67 C22 3.4395 no . 1_655
H67 H21 2.9161 no . 1_655
H67 H22 2.7659 no . 1_655
H68A C6 3.3694 no . 2_645
H68A C7 3.1687 no . 2_645
H68A C8 3.0441 no . 2_645
H68A C9 3.1473 no . 2_645
H68A C10 3.3147 no . 2_645
H68A C11 3.4256 no . 2_645
H68A C14 3.4530 no . 2_645
H68A H8 3.4474 no . 2_645
H68A H14A 3.1979 no . 2_645
H68A H14B 2.9574 no . 2_645
H68A H17A 3.5634 no . 2_645
H68A H17B 3.4634 no . 2_645
H68B C17 3.2729 no . 2_645
H68B H17A 2.8881 no . 2_645
H68B H17B 2.7663 no . 2_645
H68B H22 3.1757 no . 1_655
H68B H28B 3.1434 no . 1_655
H68C C14 3.3398 no . 2_645
H68C C22 3.1049 no . 1_655
H68C C28 3.5140 no . 1_655
H68C H3 3.3840 no . 2_645
H68C H14A 2.8058 no . 2_645
H68C H14B 2.9759 no . 2_645
H68C H17B 3.5802 no . 2_645
H68C H21 3.4827 no . 1_655
H68C H22 2.3249 no . 1_655
H68C H28A 3.4158 no . 1_655
H68C H28B 2.7647 no . 1_655
H69A C60 3.5158 no . 3_655
H69A C76 3.1936 no . 4_554
H69A C77 3.2442 no . 4_554
H69A H21 3.2734 no . 1_655
H69A H60 3.0167 no . 3_655
H69A H61 3.4496 no . 3_655
H69A H77A 3.3144 no . 4_554
H69A H77B 2.6885 no . 4_554
H69A H76 3.3470 no . 4_554
H69B C60 3.5452 no . 3_655
H69B C66 3.4903 no . 3_655
H69B H14B 3.2490 no . 2_645
H69B H60 3.0739 no . 3_655
H69B H65B 3.5568 no . 3_655
H69B H66A 2.5175 no . 3_655
H69B H77B 3.3579 no . 4_554
H69C C21 3.2488 no . 1_655
H69C C77 3.4687 no . 4_554
H69C H14B 3.1519 no . 2_645
H69C H21 2.5223 no . 1_655
H69C H22 3.3527 no . 1_655
H69C H77B 2.5905 no . 4_554
H73A C17 2.8251 no . 2_645
H73A H17A 2.5653 no . 2_645
H73A H17B 2.5837 no . 2_645
H73A H17C 2.8523 no . 2_645
H73A H20 3.5332 no . 4_655
H73A H28B 3.3900 no . 1_655
H73B C20 3.4861 no . 4_655
H73B C29 3.3141 no . 1_655
H73B H17B 3.5665 no . 2_645
H73B H20 2.5540 no . 4_655
H73B H25B 3.0974 no . 4_655
H73B H26B 3.5238 no . 4_655
H73B H28B 3.1847 no . 1_655
H73B H29A 2.6549 no . 1_655
H73B H29C 3.1180 no . 1_655
H74A C20 3.0598 no . 4_655
H74A C21 3.0658 no . 4_655
H74A H20 2.4563 no . 4_655
H74A H21 2.4724 no . 4_655
H74A H54B 3.4554 no . 4_555
H74A H54C 3.1512 no . 4_555
H74B C54 2.9656 no . 4_555
H74B H17A 3.3597 no . 2_645
H74B H17C 3.3326 no . 2_645
H74B H20 3.3557 no . 4_655
H74B H43 3.2552 no . 4_555
H74B H54B 2.4176 no . 4_555
H74B H54C 2.6475 no . 4_555
H74B H56A 3.2195 no . 2_645
H77A C37 3.3779 no . 2_655
H77A H37A 2.4516 no . 2_655
H77A H37B 3.5363 no . 2_655
H77A H60 2.6960 no . 2_655
H77A H65B 2.8773 no . 2_655
H77A H69A 3.3144 no . 4_555
H77B C69 3.0224 no . 4_555
H77B H21 3.2637 no . 4_655
H77B H37A 2.9898 no . 2_655
H77B H69A 2.6885 no . 4_555
H77B H69B 3.3579 no . 4_555
H77B H69C 2.5905 no . 4_555
H78A C29 3.0696 no . 1_655
H78A H29A 2.4725 no . 1_655
H78A H29B 3.1934 no . 1_655
H78A H29C 3.0726 no . 1_655
H78A H34B 3.2576 no . 2_655
H78A H37A 2.9315 no . 2_655
H78B C36 3.1605 no . 2_655
H78B C37 2.9427 no . 2_655
H78B H29A 3.3215 no . 1_655
H78B H37A 2.1311 no . 2_655
H78B H37B 3.3312 no . 2_655
H78B H36 3.4223 no . 2_655
H31 H13A 3.3949 no . 4_554
H31 H13C 3.1328 no . 4_554
H35 C4 3.5781 no . 2_545
H35 H4 3.0402 no . 2_545
H35 H29B 3.2045 no . 2_545
H35 H53B 3.5022 no . 2_645
H36 C48 3.4168 no . 2_645
H36 C53 3.4020 no . 2_645
H36 H48 2.7746 no . 2_645
H36 H53A 3.1253 no . 2_645
H36 H53B 2.7835 no . 2_645
H36 H78B 3.4223 no . 2_645
H71 H29A 3.2626 no . 1_655
H72 H22 3.2016 no . 1_655
H72 H29A 3.4451 no . 1_655
H75 H43 3.1960 no . 4_555
H75 H44 3.2217 no . 4_555
H75 H50 3.4658 no . 2_645
H75 H56A 3.4851 no . 2_645
H76 C60 3.4203 no . 2_655
H76 C61 3.3059 no . 2_655
H76 H44 3.5498 no . 4_555
H76 H60 2.8666 no . 2_655
H76 H61 2.6464 no . 2_655
H76 H69A 3.3470 no . 4_555

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

#==============================================================================
# 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
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 1000753'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_8

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

_chemical_formula_sum            'C35 H49 F2 N2 Rh'
_chemical_formula_moiety         'C35 H49 F2 N2 Rh'
_chemical_formula_weight         638.69
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   20.384(3)
_cell_length_b                   16.530(2)
_cell_length_c                   19.817(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.410(3)
_cell_angle_gamma                90.0000
_cell_volume                     6467.3(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6120
_cell_measurement_theta_min      2.06
_cell_measurement_theta_max      25.35
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       chip
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2688.00
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_T_max  0.983

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

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            65419
_diffrn_reflns_av_R_equivalents  0.1433
_diffrn_reflns_theta_min         2.062
_diffrn_reflns_theta_max         25.361
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_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).

    The FH hydrogen atoms were located from the difference fourier map 
    approximately half-way between the two fluorines in each case.  They were
    refined isotropically, initially unrestrained to locate which fluorine they
    were closest to, then with a distance restraint to that fluorine.  Their
    thermal parameters were required to ride on those of the fluorine atom.
;
_reflns_number_total             11568
_reflns_number_gt                6906
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1335
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         11568
_refine_ls_number_parameters     743
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0585P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.27
_refine_diff_density_min         -1.08
_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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh -1.1178 0.9187
;
International Tables for Crystallography
(1992, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.10522(2) 0.28107(3) 0.23505(2) 0.02388(13) Uani 1 4 0 d . . .
Rh41 Rh 0.59156(2) 0.17614(3) 0.19735(2) 0.02294(13) Uani 1 4 0 d . . .
F1 F 0.00245(15) 0.2805(2) 0.23388(16) 0.0365(8) Uani 1 4 0 d . . .
F2 F -0.03095(17) 0.2621(2) 0.33708(18) 0.0518(10) Uani 1 4 0 d . . .
F41 F 0.58367(17) 0.1741(2) 0.29941(16) 0.0381(8) Uani 1 4 0 d . . .
F42 F 0.58427(17) 0.0645(2) 0.37239(17) 0.0413(9) Uani 1 4 0 d . . .
N2 N 0.0689(2) 0.2130(3) 0.0830(2) 0.0228(10) Uani 1 4 0 d . . .
N5 N 0.0896(2) 0.3409(3) 0.0865(2) 0.0241(11) Uani 1 4 0 d . . .
N42 N 0.6079(2) 0.3562(3) 0.2241(2) 0.0226(11) Uani 1 4 0 d . . .
N45 N 0.50652(19) 0.3356(3) 0.1636(2) 0.0197(10) Uani 1 4 0 d . . .
C1 C 0.0860(2) 0.2754(3) 0.1287(3) 0.0217(12) Uani 1 4 0 d . . .
C3 C 0.0610(3) 0.2391(4) 0.0150(3) 0.0322(15) Uani 1 4 0 d . . .
C4 C 0.0738(3) 0.3180(4) 0.0167(3) 0.0291(14) Uani 1 4 0 d . . .
C6 C 0.0549(3) 0.1303(3) 0.0998(3) 0.0242(13) Uani 1 4 0 d . . .
C7 C 0.1034(3) 0.0711(3) 0.1017(3) 0.0236(13) Uani 1 4 0 d . . .
C8 C 0.0861(3) -0.0084(4) 0.1108(3) 0.0317(15) Uani 1 4 0 d . . .
C9 C 0.0227(3) -0.0286(4) 0.1181(3) 0.0361(15) Uani 1 4 0 d . . .
C10 C -0.0245(3) 0.0315(4) 0.1173(3) 0.0340(15) Uani 1 4 0 d . . .
C11 C -0.0109(3) 0.1118(4) 0.1079(3) 0.0275(14) Uani 1 4 0 d . . .
C12 C 0.1742(3) 0.0893(4) 0.0928(3) 0.0295(14) Uani 1 4 0 d . . .
C13 C 0.1797(3) 0.0643(4) 0.0202(3) 0.0397(16) Uani 1 4 0 d . . .
C14 C 0.2299(3) 0.0469(4) 0.1486(3) 0.0363(15) Uani 1 4 0 d . . .
C15 C -0.0647(3) 0.1770(4) 0.1045(3) 0.0341(15) Uani 1 4 0 d . . .
C16 C -0.1079(3) 0.1864(4) 0.0291(3) 0.0471(18) Uani 1 4 0 d . . .
C17 C -0.1101(3) 0.1598(4) 0.1536(4) 0.0449(18) Uani 1 4 0 d . . .
C18 C 0.1022(3) 0.4234(3) 0.1086(3) 0.0213(12) Uani 1 4 0 d . . .
C19 C 0.0512(3) 0.4666(4) 0.1301(3) 0.0249(13) Uani 1 4 0 d . . .
C20 C 0.0639(3) 0.5463(4) 0.1499(3) 0.0280(14) Uani 1 4 0 d . . .
C21 C 0.1242(3) 0.5840(4) 0.1476(3) 0.0322(14) Uani 1 4 0 d . . .
C22 C 0.1726(3) 0.5407(4) 0.1247(3) 0.0295(14) Uani 1 4 0 d . . .
C23 C 0.1633(3) 0.4608(3) 0.1051(3) 0.0233(13) Uani 1 4 0 d . . .
C24 C -0.0178(3) 0.4279(4) 0.1271(3) 0.0284(14) Uani 1 4 0 d . . .
C25 C -0.0617(3) 0.4280(4) 0.0521(3) 0.0415(17) Uani 1 4 0 d . . .
C26 C -0.0546(3) 0.4679(4) 0.1767(4) 0.0480(18) Uani 1 4 0 d . . .
C27 C 0.2182(3) 0.4171(4) 0.0786(3) 0.0296(14) Uani 1 4 0 d . . .
C28 C 0.2181(3) 0.4458(4) 0.0056(3) 0.0366(15) Uani 1 4 0 d . . .
C29 C 0.2894(3) 0.4311(4) 0.1259(3) 0.0339(15) Uani 1 4 0 d . . .
C30 C 0.2053(3) 0.3165(4) 0.2404(3) 0.0249(13) Uani 1 4 0 d . . .
C31 C 0.2025(3) 0.2331(4) 0.2504(3) 0.0319(15) Uani 1 4 0 d . . .
C32 C 0.2222(4) 0.1889(4) 0.3199(3) 0.0445(18) Uani 1 4 0 d . . .
C33 C 0.1971(4) 0.2305(5) 0.3764(4) 0.065(2) Uani 1 4 0 d . . .
C34 C 0.1304(3) 0.2699(5) 0.3499(3) 0.0395(17) Uani 1 4 0 d . . .
C35 C 0.1230(3) 0.3490(4) 0.3308(3) 0.0403(17) Uani 1 4 0 d . . .
C36 C 0.1781(3) 0.4097(5) 0.3292(4) 0.054(2) Uani 1 4 0 d . . .
C37 C 0.2316(3) 0.3774(4) 0.2971(3) 0.0366(15) Uani 1 4 0 d . . .
C41 C 0.5654(2) 0.2952(3) 0.1918(3) 0.0231(13) Uani 1 4 0 d . . .
C43 C 0.5755(3) 0.4296(4) 0.2160(3) 0.0245(13) Uani 1 4 0 d . . .
C44 C 0.5124(3) 0.4169(4) 0.1782(3) 0.0241(13) Uani 1 4 0 d . . .
C46 C 0.6777(2) 0.3423(3) 0.2603(3) 0.0205(12) Uani 1 4 0 d . . .
C47 C 0.6936(3) 0.3215(4) 0.3312(3) 0.0275(13) Uani 1 4 0 d . . .
C48 C 0.7612(3) 0.3033(3) 0.3619(3) 0.0331(15) Uani 1 4 0 d . . .
C49 C 0.8106(3) 0.3069(3) 0.3259(3) 0.0333(15) Uani 1 4 0 d . . .
C50 C 0.7944(3) 0.3307(4) 0.2569(3) 0.0325(15) Uani 1 4 0 d . . .
C51 C 0.7275(3) 0.3498(3) 0.2220(3) 0.0246(13) Uani 1 4 0 d . . .
C52 C 0.6408(3) 0.3239(4) 0.3734(3) 0.0372(16) Uani 1 4 0 d . . .
C53 C 0.6363(3) 0.4094(4) 0.4012(3) 0.0479(19) Uani 1 4 0 d . . .
C54 C 0.6560(4) 0.2640(5) 0.4339(3) 0.054(2) Uani 1 4 0 d . . .
C55 C 0.7111(3) 0.3844(4) 0.1494(3) 0.0275(14) Uani 1 4 0 d . . .
C56 C 0.7259(3) 0.4743(4) 0.1530(3) 0.0352(15) Uani 1 4 0 d . . .
C57 C 0.7499(3) 0.3442(4) 0.1009(3) 0.0404(17) Uani 1 4 0 d . . .
C58 C 0.4445(2) 0.2978(3) 0.1242(3) 0.0228(13) Uani 1 4 0 d . . .
C59 C 0.4237(3) 0.3130(4) 0.0530(3) 0.0273(13) Uani 1 4 0 d . . .
C60 C 0.3623(3) 0.2792(4) 0.0168(3) 0.0374(15) Uani 1 4 0 d . . .
C61 C 0.3238(3) 0.2333(4) 0.0511(3) 0.0437(17) Uani 1 4 0 d . . .
C62 C 0.3463(3) 0.2195(4) 0.1221(3) 0.0386(16) Uani 1 4 0 d . . .
C63 C 0.4072(3) 0.2512(3) 0.1605(3) 0.0271(14) Uani 1 4 0 d . . .
C64 C 0.4631(3) 0.3654(4) 0.0132(3) 0.0351(15) Uani 1 4 0 d . . .
C65 C 0.4235(3) 0.4382(4) -0.0177(3) 0.0440(17) Uani 1 4 0 d . . .
C66 C 0.4812(5) 0.3149(5) -0.0450(4) 0.073(3) Uani 1 4 0 d . . .
C67 C 0.4290(3) 0.2368(3) 0.2381(3) 0.0282(14) Uani 1 4 0 d . . .
C68 C 0.3930(3) 0.2964(4) 0.2757(3) 0.0422(17) Uani 1 4 0 d . . .
C69 C 0.4179(3) 0.1500(4) 0.2572(3) 0.0420(17) Uani 1 4 0 d . . .
C70 C 0.6020(3) 0.0427(3) 0.1982(3) 0.0362(15) Uani 1 4 0 d . . .
C71 C 0.6643(3) 0.0785(4) 0.2220(3) 0.0355(15) Uani 1 4 0 d . . .
C72 C 0.7162(3) 0.0955(4) 0.1814(4) 0.0494(19) Uani 1 4 0 d . . .
C73 C 0.6848(3) 0.1244(4) 0.1075(3) 0.0433(17) Uani 1 4 0 d . . .
C74 C 0.6262(3) 0.1821(4) 0.1051(3) 0.0321(14) Uani 1 4 0 d . . .
C75 C 0.5577(3) 0.1568(4) 0.0906(3) 0.0315(15) Uani 1 4 0 d . . .
C76 C 0.5323(4) 0.0713(4) 0.0760(3) 0.0467(18) Uani 1 4 0 d . . .
C77 C 0.5741(4) 0.0086(4) 0.1265(4) 0.0487(19) Uani 1 4 0 d . . .
H1 H -0.015(3) 0.263(4) 0.273(2) 0.0547 Uiso 1 4 0 d . . .
H3 H 0.04858 0.20634 -0.02556 0.0386 Uiso 1 4 0 calc R . .
H4 H 0.07242 0.35218 -0.02213 0.0349 Uiso 1 4 0 calc R . .
H8 H 0.11857 -0.04993 0.11201 0.0381 Uiso 1 4 0 calc R . .
H9 H 0.01148 -0.08361 0.12355 0.0434 Uiso 1 4 0 calc R . .
H10 H -0.06773 0.01706 0.12347 0.0408 Uiso 1 4 0 calc R . .
H12 H 0.18186 0.14898 0.09761 0.0353 Uiso 1 4 0 calc R . .
H13A H 0.17113 0.00612 0.01392 0.0476 Uiso 1 4 0 calc R . .
H13B H 0.22526 0.07659 0.01517 0.0476 Uiso 1 4 0 calc R . .
H13C H 0.14617 0.09418 -0.01498 0.0476 Uiso 1 4 0 calc R . .
H14A H 0.22546 0.06214 0.19501 0.0436 Uiso 1 4 0 calc R . .
H14B H 0.27451 0.06338 0.14327 0.0436 Uiso 1 4 0 calc R . .
H14C H 0.22504 -0.0119 0.14288 0.0436 Uiso 1 4 0 calc R . .
H15 H -0.04087 0.2295 0.11883 0.0409 Uiso 1 4 0 calc R . .
H16A H -0.07845 0.19967 -0.00157 0.0566 Uiso 1 4 0 calc R . .
H16B H -0.14097 0.22989 0.02721 0.0566 Uiso 1 4 0 calc R . .
H16C H -0.13174 0.13558 0.01385 0.0566 Uiso 1 4 0 calc R . .
H17A H -0.13982 0.11391 0.13586 0.0539 Uiso 1 4 0 calc R . .
H17B H -0.13774 0.20768 0.15639 0.0539 Uiso 1 4 0 calc R . .
H17C H -0.08198 0.14691 0.2001 0.0539 Uiso 1 4 0 calc R . .
H20 H 0.03061 0.57601 0.16547 0.0336 Uiso 1 4 0 calc R . .
H21 H 0.13213 0.63886 0.16162 0.0386 Uiso 1 4 0 calc R . .
H22 H 0.21348 0.56687 0.12244 0.0354 Uiso 1 4 0 calc R . .
H24 H -0.00947 0.37013 0.14185 0.0341 Uiso 1 4 0 calc R . .
H25A H -0.10623 0.40506 0.05108 0.0498 Uiso 1 4 0 calc R . .
H25B H -0.0397 0.3953 0.02269 0.0498 Uiso 1 4 0 calc R . .
H25C H -0.06709 0.48359 0.03447 0.0498 Uiso 1 4 0 calc R . .
H26A H -0.06494 0.5242 0.16257 0.0576 Uiso 1 4 0 calc R . .
H26B H -0.0256 0.46644 0.22425 0.0576 Uiso 1 4 0 calc R . .
H26C H -0.09677 0.43868 0.17508 0.0576 Uiso 1 4 0 calc R . .
H27 H 0.20839 0.35776 0.0768 0.0356 Uiso 1 4 0 calc R . .
H28A H 0.17436 0.43309 -0.02644 0.0439 Uiso 1 4 0 calc R . .
H28B H 0.25439 0.41846 -0.01003 0.0439 Uiso 1 4 0 calc R . .
H28C H 0.22556 0.50443 0.00614 0.0439 Uiso 1 4 0 calc R . .
H29A H 0.32187 0.39571 0.1112 0.0407 Uiso 1 4 0 calc R . .
H29B H 0.28931 0.41875 0.17428 0.0407 Uiso 1 4 0 calc R . .
H29C H 0.30253 0.48768 0.12251 0.0407 Uiso 1 4 0 calc R . .
H30 H 0.18925 0.33634 0.19418 0.0299 Uiso 1 4 0 calc R . .
H31 H 0.18693 0.20076 0.20992 0.0382 Uiso 1 4 0 calc R . .
H32A H 0.20345 0.13333 0.31362 0.0534 Uiso 1 4 0 calc R . .
H32B H 0.27214 0.18445 0.33483 0.0534 Uiso 1 4 0 calc R . .
H33A H 0.19357 0.19022 0.41235 0.0776 Uiso 1 4 0 calc R . .
H33B H 0.23063 0.2718 0.39894 0.0776 Uiso 1 4 0 calc R . .
H34 H 0.0907 0.23829 0.34605 0.0474 Uiso 1 4 0 calc R . .
H35 H 0.07781 0.36845 0.31665 0.0483 Uiso 1 4 0 calc R . .
H36A H 0.1573 0.45795 0.30281 0.0649 Uiso 1 4 0 calc R . .
H36B H 0.19943 0.42707 0.37752 0.0649 Uiso 1 4 0 calc R . .
H37A H 0.26752 0.35181 0.33383 0.0440 Uiso 1 4 0 calc R . .
H37B H 0.25234 0.42306 0.27749 0.0440 Uiso 1 4 0 calc R . .
H41 H 0.577(3) 0.121(2) 0.319(3) 0.0571 Uiso 1 4 0 d . . .
H43 H 0.59448 0.48003 0.23392 0.0293 Uiso 1 4 0 calc R . .
H44 H 0.47805 0.45659 0.16401 0.0289 Uiso 1 4 0 calc R . .
H48 H 0.77355 0.28776 0.40955 0.0397 Uiso 1 4 0 calc R . .
H49 H 0.85604 0.2931 0.34841 0.0399 Uiso 1 4 0 calc R . .
H50 H 0.82909 0.33414 0.23269 0.0390 Uiso 1 4 0 calc R . .
H52 H 0.59583 0.3097 0.34187 0.0446 Uiso 1 4 0 calc R . .
H53A H 0.67989 0.4243 0.43244 0.0575 Uiso 1 4 0 calc R . .
H53B H 0.60091 0.4113 0.4268 0.0575 Uiso 1 4 0 calc R . .
H53C H 0.62514 0.44756 0.36213 0.0575 Uiso 1 4 0 calc R . .
H54A H 0.66537 0.21057 0.41696 0.0650 Uiso 1 4 0 calc R . .
H54B H 0.61683 0.26033 0.45413 0.0650 Uiso 1 4 0 calc R . .
H54C H 0.69559 0.28249 0.46959 0.0650 Uiso 1 4 0 calc R . .
H55 H 0.66154 0.37686 0.12841 0.0330 Uiso 1 4 0 calc R . .
H56A H 0.69835 0.50097 0.1805 0.0422 Uiso 1 4 0 calc R . .
H56B H 0.715 0.49686 0.1058 0.0422 Uiso 1 4 0 calc R . .
H56C H 0.77403 0.48312 0.17505 0.0422 Uiso 1 4 0 calc R . .
H57A H 0.79773 0.35991 0.11528 0.0485 Uiso 1 4 0 calc R . .
H57B H 0.73058 0.36182 0.05287 0.0485 Uiso 1 4 0 calc R . .
H57C H 0.74614 0.28526 0.1038 0.0485 Uiso 1 4 0 calc R . .
H60 H 0.34666 0.28769 -0.03194 0.0449 Uiso 1 4 0 calc R . .
H61 H 0.28187 0.21117 0.02589 0.0525 Uiso 1 4 0 calc R . .
H62 H 0.31953 0.18771 0.14497 0.0464 Uiso 1 4 0 calc R . .
H64 H 0.50607 0.38361 0.04626 0.0421 Uiso 1 4 0 calc R . .
H65A H 0.3814 0.42114 -0.05035 0.0528 Uiso 1 4 0 calc R . .
H65B H 0.45039 0.47058 -0.04249 0.0528 Uiso 1 4 0 calc R . .
H65C H 0.41288 0.47085 0.01949 0.0528 Uiso 1 4 0 calc R . .
H66A H 0.50031 0.26284 -0.02595 0.0872 Uiso 1 4 0 calc R . .
H66B H 0.51449 0.34417 -0.06377 0.0872 Uiso 1 4 0 calc R . .
H66C H 0.44021 0.30541 -0.08226 0.0872 Uiso 1 4 0 calc R . .
H67 H 0.47872 0.24809 0.25361 0.0339 Uiso 1 4 0 calc R . .
H68A H 0.40418 0.35191 0.26514 0.0506 Uiso 1 4 0 calc R . .
H68B H 0.40777 0.28727 0.32607 0.0506 Uiso 1 4 0 calc R . .
H68C H 0.34392 0.28834 0.25998 0.0506 Uiso 1 4 0 calc R . .
H69A H 0.36918 0.13964 0.24914 0.0503 Uiso 1 4 0 calc R . .
H69B H 0.44008 0.14082 0.30642 0.0503 Uiso 1 4 0 calc R . .
H69C H 0.43709 0.11332 0.22828 0.0503 Uiso 1 4 0 calc R . .
H70 H 0.57401 0.03915 0.23 0.0435 Uiso 1 4 0 calc R . .
H71 H 0.67596 0.09448 0.26951 0.0426 Uiso 1 4 0 calc R . .
H72A H 0.74252 0.04556 0.17944 0.0592 Uiso 1 4 0 calc R . .
H72B H 0.74807 0.13719 0.20625 0.0592 Uiso 1 4 0 calc R . .
H73A H 0.7198 0.15207 0.08911 0.0519 Uiso 1 4 0 calc R . .
H73B H 0.66839 0.07714 0.07736 0.0519 Uiso 1 4 0 calc R . .
H74 H 0.63597 0.23791 0.11366 0.0386 Uiso 1 4 0 calc R . .
H75 H 0.5247 0.19747 0.09003 0.0378 Uiso 1 4 0 calc R . .
H76A H 0.53332 0.05679 0.02775 0.0560 Uiso 1 4 0 calc R . .
H76B H 0.48461 0.06875 0.07897 0.0560 Uiso 1 4 0 calc R . .
H77A H 0.54504 -0.03855 0.12964 0.0584 Uiso 1 4 0 calc R . .
H77B H 0.61204 -0.01056 0.1078 0.0584 Uiso 1 4 0 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_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
Rh1 F1 2.089(3) yes . .
Rh1 C1 2.047(5) yes . .
Rh1 C30 2.099(5) yes . .
Rh1 C31 2.087(6) yes . .
Rh1 C34 2.213(6) yes . .
Rh1 C35 2.156(6) yes . .
Rh41 F41 2.069(3) yes . .
Rh41 C41 2.035(6) yes . .
Rh41 C70 2.216(6) yes . .
Rh41 C71 2.163(6) yes . .
Rh41 C74 2.120(6) yes . .
Rh41 C75 2.081(5) yes . .
N2 C1 1.360(7) yes . .
N2 C3 1.383(7) yes . .
N2 C6 1.452(7) yes . .
N5 C1 1.381(7) yes . .
N5 C4 1.391(7) yes . .
N5 C18 1.437(7) yes . .
N42 C41 1.379(7) yes . .
N42 C43 1.370(7) yes . .
N42 C46 1.444(6) yes . .
N45 C41 1.365(6) yes . .
N45 C44 1.373(7) yes . .
N45 C58 1.452(6) yes . .
C3 C4 1.330(9) yes . .
C6 C7 1.386(8) yes . .
C6 C11 1.424(8) yes . .
C7 C8 1.386(8) yes . .
C7 C12 1.527(8) yes . .
C8 C9 1.376(9) yes . .
C9 C10 1.381(9) yes . .
C10 C11 1.377(9) yes . .
C11 C15 1.527(8) yes . .
C12 C13 1.526(9) yes . .
C12 C14 1.541(7) yes . .
C15 C16 1.541(8) yes . .
C15 C17 1.529(10) yes . .
C18 C19 1.410(8) yes . .
C18 C23 1.408(8) yes . .
C19 C20 1.380(8) yes . .
C19 C24 1.533(8) yes . .
C20 C21 1.389(8) yes . .
C21 C22 1.384(9) yes . .
C22 C23 1.376(8) yes . .
C23 C27 1.530(8) yes . .
C24 C25 1.533(7) yes . .
C24 C26 1.527(10) yes . .
C27 C28 1.523(8) yes . .
C27 C29 1.538(7) yes . .
C30 C31 1.397(9) yes . .
C30 C37 1.506(8) yes . .
C31 C32 1.522(8) yes . .
C32 C33 1.508(11) yes . .
C33 C34 1.482(9) yes . .
C34 C35 1.359(10) yes . .
C35 C36 1.511(10) yes . .
C36 C37 1.492(10) yes . .
C43 C44 1.334(7) yes . .
C46 C47 1.403(8) yes . .
C46 C51 1.417(8) yes . .
C47 C48 1.393(7) yes . .
C47 C52 1.521(9) yes . .
C48 C49 1.374(9) yes . .
C49 C50 1.380(9) yes . .
C50 C51 1.402(7) yes . .
C51 C55 1.507(8) yes . .
C52 C53 1.529(10) yes . .
C52 C54 1.527(9) yes . .
C55 C56 1.514(8) yes . .
C55 C57 1.538(9) yes . .
C58 C59 1.392(8) yes . .
C58 C63 1.400(8) yes . .
C59 C60 1.395(7) yes . .
C59 C64 1.528(9) yes . .
C60 C61 1.384(10) yes . .
C61 C62 1.386(9) yes . .
C62 C63 1.385(7) yes . .
C63 C67 1.510(8) yes . .
C64 C65 1.494(9) yes . .
C64 C66 1.541(11) yes . .
C67 C68 1.529(9) yes . .
C67 C69 1.516(9) yes . .
C70 C71 1.374(8) yes . .
C70 C77 1.502(9) yes . .
C71 C72 1.506(10) yes . .
C72 C73 1.522(9) yes . .
C73 C74 1.520(9) yes . .
C74 C75 1.416(8) yes . .
C75 C76 1.508(9) yes . .
C76 C77 1.542(9) yes . .
F1 H1 0.97(6) no . .
F2 H1 1.39(5) no . .
F41 H41 0.99(4) no . .
F42 H41 1.38(5) no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C12 H12 1.000 no . .
C13 H13A 0.980 no . .
C13 H13B 0.980 no . .
C13 H13C 0.980 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C15 H15 1.000 no . .
C16 H16A 0.980 no . .
C16 H16B 0.980 no . .
C16 H16C 0.980 no . .
C17 H17A 0.980 no . .
C17 H17B 0.980 no . .
C17 H17C 0.980 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C24 H24 1.000 no . .
C25 H25A 0.980 no . .
C25 H25B 0.980 no . .
C25 H25C 0.980 no . .
C26 H26A 0.980 no . .
C26 H26B 0.980 no . .
C26 H26C 0.980 no . .
C27 H27 1.000 no . .
C28 H28A 0.980 no . .
C28 H28B 0.980 no . .
C28 H28C 0.980 no . .
C29 H29A 0.980 no . .
C29 H29B 0.980 no . .
C29 H29C 0.980 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C32 H32A 0.990 no . .
C32 H32B 0.990 no . .
C33 H33A 0.990 no . .
C33 H33B 0.990 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C36 H36A 0.990 no . .
C36 H36B 0.990 no . .
C37 H37A 0.990 no . .
C37 H37B 0.990 no . .
C43 H43 0.950 no . .
C44 H44 0.950 no . .
C48 H48 0.950 no . .
C49 H49 0.950 no . .
C50 H50 0.950 no . .
C52 H52 1.000 no . .
C53 H53A 0.980 no . .
C53 H53B 0.980 no . .
C53 H53C 0.980 no . .
C54 H54A 0.980 no . .
C54 H54B 0.980 no . .
C54 H54C 0.980 no . .
C55 H55 1.000 no . .
C56 H56A 0.980 no . .
C56 H56B 0.980 no . .
C56 H56C 0.980 no . .
C57 H57A 0.980 no . .
C57 H57B 0.980 no . .
C57 H57C 0.980 no . .
C60 H60 0.950 no . .
C61 H61 0.950 no . .
C62 H62 0.950 no . .
C64 H64 1.000 no . .
C65 H65A 0.980 no . .
C65 H65B 0.980 no . .
C65 H65C 0.980 no . .
C66 H66A 0.980 no . .
C66 H66B 0.980 no . .
C66 H66C 0.980 no . .
C67 H67 1.000 no . .
C68 H68A 0.980 no . .
C68 H68B 0.980 no . .
C68 H68C 0.980 no . .
C69 H69A 0.980 no . .
C69 H69B 0.980 no . .
C69 H69C 0.980 no . .
C70 H70 0.950 no . .
C71 H71 0.950 no . .
C72 H72A 0.990 no . .
C72 H72B 0.990 no . .
C73 H73A 0.990 no . .
C73 H73B 0.990 no . .
C74 H74 0.950 no . .
C75 H75 0.950 no . .
C76 H76A 0.990 no . .
C76 H76B 0.990 no . .
C77 H77A 0.990 no . .
C77 H77B 0.990 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
F1 Rh1 C1 93.09(16) yes . . .
F1 Rh1 C30 163.89(19) yes . . .
F1 Rh1 C31 156.0(2) yes . . .
F1 Rh1 C34 89.21(17) yes . . .
F1 Rh1 C35 87.75(19) yes . . .
C1 Rh1 C30 89.9(2) yes . . .
C1 Rh1 C31 93.7(2) yes . . .
C1 Rh1 C34 172.3(2) yes . . .
C1 Rh1 C35 151.2(2) yes . . .
C30 Rh1 C31 39.0(2) yes . . .
C30 Rh1 C34 89.9(2) yes . . .
C30 Rh1 C35 82.1(2) yes . . .
C31 Rh1 C34 81.4(2) yes . . .
C31 Rh1 C35 97.1(2) yes . . .
C34 Rh1 C35 36.2(3) yes . . .
F41 Rh41 C41 89.14(18) yes . . .
F41 Rh41 C70 90.4(2) yes . . .
F41 Rh41 C71 89.0(2) yes . . .
F41 Rh41 C74 165.38(17) yes . . .
F41 Rh41 C75 154.8(2) yes . . .
C41 Rh41 C70 170.6(2) yes . . .
C41 Rh41 C71 152.8(2) yes . . .
C41 Rh41 C74 92.7(2) yes . . .
C41 Rh41 C75 94.5(2) yes . . .
C70 Rh41 C71 36.5(2) yes . . .
C70 Rh41 C74 90.1(3) yes . . .
C70 Rh41 C75 82.1(2) yes . . .
C71 Rh41 C74 82.7(2) yes . . .
C71 Rh41 C75 98.6(2) yes . . .
C74 Rh41 C75 39.4(2) yes . . .
C1 N2 C3 111.2(5) yes . . .
C1 N2 C6 126.4(5) yes . . .
C3 N2 C6 122.2(4) yes . . .
C1 N5 C4 110.8(4) yes . . .
C1 N5 C18 126.3(4) yes . . .
C4 N5 C18 122.8(5) yes . . .
C41 N42 C43 111.4(4) yes . . .
C41 N42 C46 122.8(4) yes . . .
C43 N42 C46 125.8(4) yes . . .
C41 N45 C44 111.7(4) yes . . .
C41 N45 C58 124.7(4) yes . . .
C44 N45 C58 123.6(4) yes . . .
Rh1 C1 N2 132.2(4) yes . . .
Rh1 C1 N5 124.3(4) yes . . .
N2 C1 N5 103.5(4) yes . . .
N2 C3 C4 107.8(5) yes . . .
N5 C4 C3 106.7(5) yes . . .
N2 C6 C7 119.4(5) yes . . .
N2 C6 C11 118.3(5) yes . . .
C7 C6 C11 122.1(5) yes . . .
C6 C7 C8 118.0(5) yes . . .
C6 C7 C12 123.2(5) yes . . .
C8 C7 C12 118.8(5) yes . . .
C7 C8 C9 121.4(6) yes . . .
C8 C9 C10 119.6(6) yes . . .
C9 C10 C11 122.2(6) yes . . .
C6 C11 C10 116.7(5) yes . . .
C6 C11 C15 121.9(5) yes . . .
C10 C11 C15 121.4(5) yes . . .
C7 C12 C13 110.4(4) yes . . .
C7 C12 C14 112.1(5) yes . . .
C13 C12 C14 109.9(5) yes . . .
C11 C15 C16 110.1(5) yes . . .
C11 C15 C17 112.5(5) yes . . .
C16 C15 C17 110.2(5) yes . . .
N5 C18 C19 118.9(5) yes . . .
N5 C18 C23 119.6(5) yes . . .
C19 C18 C23 121.4(5) yes . . .
C18 C19 C20 117.9(5) yes . . .
C18 C19 C24 121.0(5) yes . . .
C20 C19 C24 121.0(5) yes . . .
C19 C20 C21 121.6(6) yes . . .
C20 C21 C22 119.1(5) yes . . .
C21 C22 C23 122.0(5) yes . . .
C18 C23 C22 117.9(5) yes . . .
C18 C23 C27 122.8(5) yes . . .
C22 C23 C27 119.3(5) yes . . .
C19 C24 C25 110.2(5) yes . . .
C19 C24 C26 112.8(5) yes . . .
C25 C24 C26 111.2(5) yes . . .
C23 C27 C28 110.6(5) yes . . .
C23 C27 C29 112.3(5) yes . . .
C28 C27 C29 108.1(5) yes . . .
Rh1 C30 C31 70.1(3) yes . . .
Rh1 C30 C37 112.7(4) yes . . .
C31 C30 C37 125.0(5) yes . . .
Rh1 C31 C30 71.0(3) yes . . .
Rh1 C31 C32 109.9(4) yes . . .
C30 C31 C32 126.3(5) yes . . .
C31 C32 C33 113.1(6) yes . . .
C32 C33 C34 112.8(5) yes . . .
Rh1 C34 C33 111.0(5) yes . . .
Rh1 C34 C35 69.6(4) yes . . .
C33 C34 C35 123.4(6) yes . . .
Rh1 C35 C34 74.2(4) yes . . .
Rh1 C35 C36 106.9(5) yes . . .
C34 C35 C36 127.8(6) yes . . .
C35 C36 C37 113.4(6) yes . . .
C30 C37 C36 113.3(5) yes . . .
Rh41 C41 N42 123.8(3) yes . . .
Rh41 C41 N45 133.4(4) yes . . .
N42 C41 N45 102.7(4) yes . . .
N42 C43 C44 107.2(5) yes . . .
N45 C44 C43 107.1(5) yes . . .
N42 C46 C47 119.4(5) yes . . .
N42 C46 C51 118.0(4) yes . . .
C47 C46 C51 122.6(4) yes . . .
C46 C47 C48 116.6(5) yes . . .
C46 C47 C52 121.7(5) yes . . .
C48 C47 C52 121.6(5) yes . . .
C47 C48 C49 122.4(5) yes . . .
C48 C49 C50 120.1(5) yes . . .
C49 C50 C51 121.1(6) yes . . .
C46 C51 C50 117.1(5) yes . . .
C46 C51 C55 121.8(4) yes . . .
C50 C51 C55 120.9(5) yes . . .
C47 C52 C53 109.7(5) yes . . .
C47 C52 C54 112.5(5) yes . . .
C53 C52 C54 109.6(5) yes . . .
C51 C55 C56 109.4(4) yes . . .
C51 C55 C57 114.0(5) yes . . .
C56 C55 C57 109.0(5) yes . . .
N45 C58 C59 118.2(5) yes . . .
N45 C58 C63 118.2(4) yes . . .
C59 C58 C63 123.5(4) yes . . .
C58 C59 C60 117.2(5) yes . . .
C58 C59 C64 124.0(4) yes . . .
C60 C59 C64 118.8(5) yes . . .
C59 C60 C61 120.8(5) yes . . .
C60 C61 C62 120.2(5) yes . . .
C61 C62 C63 121.3(6) yes . . .
C58 C63 C62 116.9(5) yes . . .
C58 C63 C67 123.3(4) yes . . .
C62 C63 C67 119.8(5) yes . . .
C59 C64 C65 111.6(5) yes . . .
C59 C64 C66 109.5(5) yes . . .
C65 C64 C66 109.6(5) yes . . .
C63 C67 C68 109.8(5) yes . . .
C63 C67 C69 112.2(5) yes . . .
C68 C67 C69 111.6(5) yes . . .
Rh41 C70 C71 69.6(3) yes . . .
Rh41 C70 C77 110.7(4) yes . . .
C71 C70 C77 125.8(7) yes . . .
Rh41 C71 C70 73.8(3) yes . . .
Rh41 C71 C72 105.9(4) yes . . .
C70 C71 C72 127.6(6) yes . . .
C71 C72 C73 112.9(5) yes . . .
C72 C73 C74 111.5(6) yes . . .
Rh41 C74 C73 111.8(4) yes . . .
Rh41 C74 C75 68.8(3) yes . . .
C73 C74 C75 123.2(5) yes . . .
Rh41 C75 C74 71.8(3) yes . . .
Rh41 C75 C76 110.5(4) yes . . .
C74 C75 C76 126.2(6) yes . . .
C75 C76 C77 113.4(5) yes . . .
C70 C77 C76 112.4(5) yes . . .
Rh1 F1 H1 124(3) no . . .
Rh41 F41 H41 117(3) no . . .
N2 C3 H3 126.108 no . . .
C4 C3 H3 126.085 no . . .
N5 C4 H4 126.640 no . . .
C3 C4 H4 126.661 no . . .
C7 C8 H8 119.290 no . . .
C9 C8 H8 119.300 no . . .
C8 C9 H9 120.197 no . . .
C10 C9 H9 120.221 no . . .
C9 C10 H10 118.920 no . . .
C11 C10 H10 118.927 no . . .
C7 C12 H12 108.139 no . . .
C13 C12 H12 108.139 no . . .
C14 C12 H12 108.135 no . . .
C12 C13 H13A 109.465 no . . .
C12 C13 H13B 109.471 no . . .
C12 C13 H13C 109.471 no . . .
H13A C13 H13B 109.477 no . . .
H13A C13 H13C 109.466 no . . .
H13B C13 H13C 109.478 no . . .
C12 C14 H14A 109.470 no . . .
C12 C14 H14B 109.469 no . . .
C12 C14 H14C 109.473 no . . .
H14A C14 H14B 109.474 no . . .
H14A C14 H14C 109.461 no . . .
H14B C14 H14C 109.479 no . . .
C11 C15 H15 107.958 no . . .
C16 C15 H15 107.962 no . . .
C17 C15 H15 107.949 no . . .
C15 C16 H16A 109.475 no . . .
C15 C16 H16B 109.476 no . . .
C15 C16 H16C 109.484 no . . .
H16A C16 H16B 109.457 no . . .
H16A C16 H16C 109.469 no . . .
H16B C16 H16C 109.467 no . . .
C15 C17 H17A 109.467 no . . .
C15 C17 H17B 109.467 no . . .
C15 C17 H17C 109.473 no . . .
H17A C17 H17B 109.471 no . . .
H17A C17 H17C 109.474 no . . .
H17B C17 H17C 109.477 no . . .
C19 C20 H20 119.171 no . . .
C21 C20 H20 119.190 no . . .
C20 C21 H21 120.437 no . . .
C22 C21 H21 120.455 no . . .
C21 C22 H22 118.981 no . . .
C23 C22 H22 118.989 no . . .
C19 C24 H24 107.453 no . . .
C25 C24 H24 107.454 no . . .
C26 C24 H24 107.461 no . . .
C24 C25 H25A 109.461 no . . .
C24 C25 H25B 109.479 no . . .
C24 C25 H25C 109.472 no . . .
H25A C25 H25B 109.479 no . . .
H25A C25 H25C 109.457 no . . .
H25B C25 H25C 109.480 no . . .
C24 C26 H26A 109.475 no . . .
C24 C26 H26B 109.474 no . . .
C24 C26 H26C 109.469 no . . .
H26A C26 H26B 109.463 no . . .
H26A C26 H26C 109.478 no . . .
H26B C26 H26C 109.468 no . . .
C23 C27 H27 108.591 no . . .
C28 C27 H27 108.601 no . . .
C29 C27 H27 108.605 no . . .
C27 C28 H28A 109.476 no . . .
C27 C28 H28B 109.472 no . . .
C27 C28 H28C 109.475 no . . .
H28A C28 H28B 109.470 no . . .
H28A C28 H28C 109.463 no . . .
H28B C28 H28C 109.470 no . . .
C27 C29 H29A 109.472 no . . .
C27 C29 H29B 109.480 no . . .
C27 C29 H29C 109.472 no . . .
H29A C29 H29B 109.467 no . . .
H29A C29 H29C 109.463 no . . .
H29B C29 H29C 109.474 no . . .
Rh1 C30 H30 87.222 no . . .
C31 C30 H30 117.504 no . . .
C37 C30 H30 117.486 no . . .
Rh1 C31 H31 89.097 no . . .
C30 C31 H31 116.847 no . . .
C32 C31 H31 116.846 no . . .
C31 C32 H32A 108.961 no . . .
C31 C32 H32B 108.974 no . . .
C33 C32 H32A 108.972 no . . .
C33 C32 H32B 108.964 no . . .
H32A C32 H32B 107.766 no . . .
C32 C33 H33A 109.027 no . . .
C32 C33 H33B 109.029 no . . .
C34 C33 H33A 109.029 no . . .
C34 C33 H33B 109.029 no . . .
H33A C33 H33B 107.798 no . . .
Rh1 C34 H34 89.351 no . . .
C33 C34 H34 118.318 no . . .
C35 C34 H34 118.306 no . . .
Rh1 C35 H35 88.785 no . . .
C34 C35 H35 116.096 no . . .
C36 C35 H35 116.094 no . . .
C35 C36 H36A 108.894 no . . .
C35 C36 H36B 108.882 no . . .
C37 C36 H36A 108.899 no . . .
C37 C36 H36B 108.896 no . . .
H36A C36 H36B 107.720 no . . .
C30 C37 H37A 108.915 no . . .
C30 C37 H37B 108.933 no . . .
C36 C37 H37A 108.918 no . . .
C36 C37 H37B 108.924 no . . .
H37A C37 H37B 107.749 no . . .
N42 C43 H43 126.429 no . . .
C44 C43 H43 126.412 no . . .
N45 C44 H44 126.452 no . . .
C43 C44 H44 126.467 no . . .
C47 C48 H48 118.779 no . . .
C49 C48 H48 118.776 no . . .
C48 C49 H49 119.968 no . . .
C50 C49 H49 119.977 no . . .
C49 C50 H50 119.460 no . . .
C51 C50 H50 119.464 no . . .
C47 C52 H52 108.327 no . . .
C53 C52 H52 108.332 no . . .
C54 C52 H52 108.328 no . . .
C52 C53 H53A 109.473 no . . .
C52 C53 H53B 109.466 no . . .
C52 C53 H53C 109.469 no . . .
H53A C53 H53B 109.478 no . . .
H53A C53 H53C 109.480 no . . .
H53B C53 H53C 109.461 no . . .
C52 C54 H54A 109.480 no . . .
C52 C54 H54B 109.462 no . . .
C52 C54 H54C 109.479 no . . .
H54A C54 H54B 109.469 no . . .
H54A C54 H54C 109.480 no . . .
H54B C54 H54C 109.457 no . . .
C51 C55 H55 108.106 no . . .
C56 C55 H55 108.103 no . . .
C57 C55 H55 108.099 no . . .
C55 C56 H56A 109.468 no . . .
C55 C56 H56B 109.468 no . . .
C55 C56 H56C 109.478 no . . .
H56A C56 H56B 109.475 no . . .
H56A C56 H56C 109.476 no . . .
H56B C56 H56C 109.462 no . . .
C55 C57 H57A 109.478 no . . .
C55 C57 H57B 109.469 no . . .
C55 C57 H57C 109.473 no . . .
H57A C57 H57B 109.471 no . . .
H57A C57 H57C 109.469 no . . .
H57B C57 H57C 109.467 no . . .
C59 C60 H60 119.584 no . . .
C61 C60 H60 119.580 no . . .
C60 C61 H61 119.876 no . . .
C62 C61 H61 119.885 no . . .
C61 C62 H62 119.338 no . . .
C63 C62 H62 119.358 no . . .
C59 C64 H64 108.700 no . . .
C65 C64 H64 108.692 no . . .
C66 C64 H64 108.695 no . . .
C64 C65 H65A 109.475 no . . .
C64 C65 H65B 109.482 no . . .
C64 C65 H65C 109.475 no . . .
H65A C65 H65B 109.469 no . . .
H65A C65 H65C 109.460 no . . .
H65B C65 H65C 109.466 no . . .
C64 C66 H66A 109.469 no . . .
C64 C66 H66B 109.474 no . . .
C64 C66 H66C 109.463 no . . .
H66A C66 H66B 109.466 no . . .
H66A C66 H66C 109.469 no . . .
H66B C66 H66C 109.487 no . . .
C63 C67 H67 107.653 no . . .
C68 C67 H67 107.653 no . . .
C69 C67 H67 107.652 no . . .
C67 C68 H68A 109.477 no . . .
C67 C68 H68B 109.467 no . . .
C67 C68 H68C 109.465 no . . .
H68A C68 H68B 109.471 no . . .
H68A C68 H68C 109.472 no . . .
H68B C68 H68C 109.474 no . . .
C67 C69 H69A 109.478 no . . .
C67 C69 H69B 109.479 no . . .
C67 C69 H69C 109.477 no . . .
H69A C69 H69B 109.453 no . . .
H69A C69 H69C 109.469 no . . .
H69B C69 H69C 109.471 no . . .
Rh41 C70 H70 89.693 no . . .
C71 C70 H70 117.103 no . . .
C77 C70 H70 117.089 no . . .
Rh41 C71 H71 90.293 no . . .
C70 C71 H71 116.192 no . . .
C72 C71 H71 116.181 no . . .
C71 C72 H72A 109.012 no . . .
C71 C72 H72B 109.015 no . . .
C73 C72 H72A 109.011 no . . .
C73 C72 H72B 109.017 no . . .
H72A C72 H72B 107.798 no . . .
C72 C73 H73A 109.318 no . . .
C72 C73 H73B 109.322 no . . .
C74 C73 H73A 109.321 no . . .
C74 C73 H73B 109.312 no . . .
H73A C73 H73B 107.967 no . . .
Rh41 C74 H74 89.449 no . . .
C73 C74 H74 118.386 no . . .
C75 C74 H74 118.388 no . . .
Rh41 C75 H75 87.550 no . . .
C74 C75 H75 116.916 no . . .
C76 C75 H75 116.925 no . . .
C75 C76 H76A 108.893 no . . .
C75 C76 H76B 108.902 no . . .
C77 C76 H76A 108.892 no . . .
C77 C76 H76B 108.894 no . . .
H76A C76 H76B 107.713 no . . .
C70 C77 H77A 109.139 no . . .
C70 C77 H77B 109.135 no . . .
C76 C77 H77A 109.125 no . . .
C76 C77 H77B 109.133 no . . .
H77A C77 H77B 107.846 no . . .
F1 H1 F2 161(6) no . . .
F41 H41 F42 154(5) 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
F1 Rh1 C1 N2 -79.3(4) no . . . .
F1 Rh1 C1 N5 101.9(4) no . . . .
F1 Rh1 C31 C30 -168.5(3) no . . . .
F1 Rh1 C31 C32 -45.8(6) no . . . .
F1 Rh1 C34 C33 153.7(4) no . . . .
F1 Rh1 C34 C35 -87.3(2) no . . . .
F1 Rh1 C35 C34 91.7(3) no . . . .
F1 Rh1 C35 C36 -142.8(3) no . . . .
C1 Rh1 C30 C31 -95.9(2) no . . . .
C1 Rh1 C30 C37 143.4(3) no . . . .
C30 Rh1 C1 N2 116.5(4) no . . . .
C30 Rh1 C1 N5 -62.3(4) no . . . .
C1 Rh1 C31 C30 85.3(2) no . . . .
C1 Rh1 C31 C32 -151.9(3) no . . . .
C31 Rh1 C1 N2 77.7(4) no . . . .
C31 Rh1 C1 N5 -101.1(4) no . . . .
C1 Rh1 C35 C34 -175.9(3) no . . . .
C1 Rh1 C35 C36 -50.5(6) no . . . .
C35 Rh1 C1 N2 -170.2(4) no . . . .
C35 Rh1 C1 N5 11.0(7) no . . . .
C30 Rh1 C31 C30 0.0(2) no . . . .
C30 Rh1 C31 C32 122.8(5) no . . . .
C31 Rh1 C30 C31 0.0(2) no . . . .
C31 Rh1 C30 C37 -120.7(5) no . . . .
C30 Rh1 C34 C33 -42.4(4) no . . . .
C30 Rh1 C34 C35 76.6(3) no . . . .
C34 Rh1 C30 C31 76.3(3) no . . . .
C34 Rh1 C30 C37 -44.3(3) no . . . .
C30 Rh1 C35 C34 -100.8(3) no . . . .
C30 Rh1 C35 C36 24.7(3) no . . . .
C35 Rh1 C30 C31 111.8(3) no . . . .
C35 Rh1 C30 C37 -8.9(3) no . . . .
C31 Rh1 C34 C33 -4.2(4) no . . . .
C31 Rh1 C34 C35 114.8(3) no . . . .
C34 Rh1 C31 C30 -100.6(3) no . . . .
C34 Rh1 C31 C32 22.1(3) no . . . .
C31 Rh1 C35 C34 -64.7(3) no . . . .
C31 Rh1 C35 C36 60.7(4) no . . . .
C35 Rh1 C31 C30 -67.9(3) no . . . .
C35 Rh1 C31 C32 54.8(4) no . . . .
C34 Rh1 C35 C34 -0.0(3) no . . . .
C34 Rh1 C35 C36 125.4(5) no . . . .
C35 Rh1 C34 C33 -119.1(6) no . . . .
C35 Rh1 C34 C35 -0.0(3) no . . . .
F41 Rh41 C41 N42 73.1(4) no . . . .
F41 Rh41 C41 N45 -101.5(5) no . . . .
F41 Rh41 C70 C71 -87.9(3) no . . . .
F41 Rh41 C70 C77 150.3(4) no . . . .
F41 Rh41 C71 C70 92.0(3) no . . . .
F41 Rh41 C71 C72 -142.7(3) no . . . .
F41 Rh41 C75 C74 -173.6(3) no . . . .
F41 Rh41 C75 C76 -50.9(6) no . . . .
C41 Rh41 C71 C70 178.2(4) no . . . .
C41 Rh41 C71 C72 -56.5(6) no . . . .
C71 Rh41 C41 N42 -13.1(8) no . . . .
C71 Rh41 C41 N45 172.3(4) no . . . .
C41 Rh41 C74 C73 147.7(3) no . . . .
C41 Rh41 C74 C75 -93.7(2) no . . . .
C74 Rh41 C41 N42 -92.4(4) no . . . .
C74 Rh41 C41 N45 93.0(5) no . . . .
C41 Rh41 C75 C74 88.9(2) no . . . .
C41 Rh41 C75 C76 -148.4(3) no . . . .
C75 Rh41 C41 N42 -131.8(4) no . . . .
C75 Rh41 C41 N45 53.6(5) no . . . .
C70 Rh41 C71 C70 0.0(3) no . . . .
C70 Rh41 C71 C72 125.3(5) no . . . .
C71 Rh41 C70 C71 0.0(3) no . . . .
C71 Rh41 C70 C77 -121.8(6) no . . . .
C70 Rh41 C74 C73 -41.2(3) no . . . .
C70 Rh41 C74 C75 77.3(3) no . . . .
C74 Rh41 C70 C71 77.5(3) no . . . .
C74 Rh41 C70 C77 -44.3(4) no . . . .
C70 Rh41 C75 C74 -99.9(3) no . . . .
C70 Rh41 C75 C76 22.8(3) no . . . .
C75 Rh41 C70 C71 116.2(3) no . . . .
C75 Rh41 C70 C77 -5.6(4) no . . . .
C71 Rh41 C74 C73 -5.3(3) no . . . .
C71 Rh41 C74 C75 113.2(3) no . . . .
C74 Rh41 C71 C70 -100.1(3) no . . . .
C74 Rh41 C71 C72 25.2(3) no . . . .
C71 Rh41 C75 C74 -67.2(3) no . . . .
C71 Rh41 C75 C76 55.5(4) no . . . .
C75 Rh41 C71 C70 -64.0(3) no . . . .
C75 Rh41 C71 C72 61.4(3) no . . . .
C74 Rh41 C75 C74 0.0(3) no . . . .
C74 Rh41 C75 C76 122.7(5) no . . . .
C75 Rh41 C74 C73 -118.5(5) no . . . .
C75 Rh41 C74 C75 0.0(3) no . . . .
C1 N2 C3 C4 0.8(6) no . . . .
C3 N2 C1 Rh1 180.0(4) no . . . .
C3 N2 C1 N5 -1.0(5) no . . . .
C1 N2 C6 C7 -103.4(6) no . . . .
C1 N2 C6 C11 81.9(6) no . . . .
C6 N2 C1 Rh1 4.6(8) no . . . .
C6 N2 C1 N5 -176.4(4) no . . . .
C3 N2 C6 C7 81.7(6) no . . . .
C3 N2 C6 C11 -93.0(6) no . . . .
C6 N2 C3 C4 176.4(4) no . . . .
C1 N5 C4 C3 -0.5(6) no . . . .
C4 N5 C1 Rh1 -180.0(4) no . . . .
C4 N5 C1 N2 0.9(5) no . . . .
C1 N5 C18 C19 -71.2(6) no . . . .
C1 N5 C18 C23 111.9(5) no . . . .
C18 N5 C1 Rh1 -4.8(7) no . . . .
C18 N5 C1 N2 176.1(4) no . . . .
C4 N5 C18 C19 103.4(6) no . . . .
C4 N5 C18 C23 -73.5(6) no . . . .
C18 N5 C4 C3 -175.8(4) no . . . .
C41 N42 C43 C44 -0.5(6) no . . . .
C43 N42 C41 Rh41 -175.5(4) no . . . .
C43 N42 C41 N45 0.5(6) no . . . .
C41 N42 C46 C47 -88.6(6) no . . . .
C41 N42 C46 C51 91.0(6) no . . . .
C46 N42 C41 Rh41 5.6(7) no . . . .
C46 N42 C41 N45 -178.4(4) no . . . .
C43 N42 C46 C47 92.6(6) no . . . .
C43 N42 C46 C51 -87.8(6) no . . . .
C46 N42 C43 C44 178.4(4) no . . . .
C41 N45 C44 C43 0.1(6) no . . . .
C44 N45 C41 Rh41 175.0(4) no . . . .
C44 N45 C41 N42 -0.4(6) no . . . .
C41 N45 C58 C59 -110.2(5) no . . . .
C41 N45 C58 C63 72.8(7) no . . . .
C58 N45 C41 Rh41 -3.7(8) no . . . .
C58 N45 C41 N42 -179.1(4) no . . . .
C44 N45 C58 C59 71.3(7) no . . . .
C44 N45 C58 C63 -105.7(5) no . . . .
C58 N45 C44 C43 178.8(4) no . . . .
N2 C3 C4 N5 -0.2(6) no . . . .
N2 C6 C7 C8 -173.5(4) no . . . .
N2 C6 C7 C12 5.2(7) no . . . .
N2 C6 C11 C10 174.1(4) no . . . .
N2 C6 C11 C15 -4.4(7) no . . . .
C7 C6 C11 C10 -0.4(7) no . . . .
C7 C6 C11 C15 -178.9(4) no . . . .
C11 C6 C7 C8 1.0(7) no . . . .
C11 C6 C7 C12 179.7(4) no . . . .
C6 C7 C8 C9 -0.3(7) no . . . .
C6 C7 C12 C13 -104.3(5) no . . . .
C6 C7 C12 C14 132.9(5) no . . . .
C8 C7 C12 C13 74.4(6) no . . . .
C8 C7 C12 C14 -48.4(6) no . . . .
C12 C7 C8 C9 -179.1(4) no . . . .
C7 C8 C9 C10 -0.9(8) no . . . .
C8 C9 C10 C11 1.5(9) no . . . .
C9 C10 C11 C6 -0.8(8) no . . . .
C9 C10 C11 C15 177.7(5) no . . . .
C6 C11 C15 C16 91.0(6) no . . . .
C6 C11 C15 C17 -145.6(5) no . . . .
C10 C11 C15 C16 -87.4(6) no . . . .
C10 C11 C15 C17 36.0(7) no . . . .
N5 C18 C19 C20 -178.8(4) no . . . .
N5 C18 C19 C24 -2.7(7) no . . . .
N5 C18 C23 C22 178.0(4) no . . . .
N5 C18 C23 C27 -0.1(7) no . . . .
C19 C18 C23 C22 1.2(7) no . . . .
C19 C18 C23 C27 -176.9(4) no . . . .
C23 C18 C19 C20 -2.0(7) no . . . .
C23 C18 C19 C24 174.1(4) no . . . .
C18 C19 C20 C21 1.2(7) no . . . .
C18 C19 C24 C25 -77.4(6) no . . . .
C18 C19 C24 C26 157.6(4) no . . . .
C20 C19 C24 C25 98.6(6) no . . . .
C20 C19 C24 C26 -26.4(7) no . . . .
C24 C19 C20 C21 -174.8(4) no . . . .
C19 C20 C21 C22 0.2(8) no . . . .
C20 C21 C22 C23 -1.1(8) no . . . .
C21 C22 C23 C18 0.3(7) no . . . .
C21 C22 C23 C27 178.5(4) no . . . .
C18 C23 C27 C28 104.8(5) no . . . .
C18 C23 C27 C29 -134.3(5) no . . . .
C22 C23 C27 C28 -73.3(5) no . . . .
C22 C23 C27 C29 47.5(6) no . . . .
Rh1 C30 C31 Rh1 -0.000(11) no . . . .
Rh1 C30 C31 C32 -101.2(5) no . . . .
Rh1 C30 C37 C36 -9.6(6) no . . . .
C31 C30 C37 C36 -90.5(6) no . . . .
C37 C30 C31 Rh1 104.3(6) no . . . .
C37 C30 C31 C32 3.1(9) no . . . .
Rh1 C31 C32 C33 -37.7(6) no . . . .
C30 C31 C32 C33 42.8(8) no . . . .
C31 C32 C33 C34 34.9(8) no . . . .
C32 C33 C34 Rh1 -15.1(8) no . . . .
C32 C33 C34 C35 -93.9(7) no . . . .
Rh1 C34 C35 Rh1 0.000(12) no . . . .
Rh1 C34 C35 C36 -99.4(6) no . . . .
C33 C34 C35 Rh1 102.4(6) no . . . .
C33 C34 C35 C36 3.0(10) no . . . .
Rh1 C35 C36 C37 -37.5(5) no . . . .
C34 C35 C36 C37 45.3(9) no . . . .
C35 C36 C37 C30 32.1(7) no . . . .
N42 C43 C44 N45 0.2(6) no . . . .
N42 C46 C47 C48 175.6(4) no . . . .
N42 C46 C47 C52 -8.1(8) no . . . .
N42 C46 C51 C50 -175.8(4) no . . . .
N42 C46 C51 C55 9.9(7) no . . . .
C47 C46 C51 C50 3.9(8) no . . . .
C47 C46 C51 C55 -170.5(5) no . . . .
C51 C46 C47 C48 -4.0(8) no . . . .
C51 C46 C47 C52 172.3(4) no . . . .
C46 C47 C48 C49 1.5(8) no . . . .
C46 C47 C52 C53 -85.5(6) no . . . .
C46 C47 C52 C54 152.2(5) no . . . .
C48 C47 C52 C53 90.5(6) no . . . .
C48 C47 C52 C54 -31.7(7) no . . . .
C52 C47 C48 C49 -174.8(5) no . . . .
C47 C48 C49 C50 1.1(8) no . . . .
C48 C49 C50 C51 -1.3(8) no . . . .
C49 C50 C51 C46 -1.1(8) no . . . .
C49 C50 C51 C55 173.3(5) no . . . .
C46 C51 C55 C56 93.4(6) no . . . .
C46 C51 C55 C57 -144.3(5) no . . . .
C50 C51 C55 C56 -80.7(6) no . . . .
C50 C51 C55 C57 41.6(7) no . . . .
N45 C58 C59 C60 -177.1(4) no . . . .
N45 C58 C59 C64 1.7(8) no . . . .
N45 C58 C63 C62 176.6(4) no . . . .
N45 C58 C63 C67 -1.4(8) no . . . .
C59 C58 C63 C62 -0.2(8) no . . . .
C59 C58 C63 C67 -178.2(5) no . . . .
C63 C58 C59 C60 -0.2(8) no . . . .
C63 C58 C59 C64 178.5(5) no . . . .
C58 C59 C60 C61 0.7(8) no . . . .
C58 C59 C64 C65 -117.2(5) no . . . .
C58 C59 C64 C66 121.2(5) no . . . .
C60 C59 C64 C65 61.5(7) no . . . .
C60 C59 C64 C66 -60.0(6) no . . . .
C64 C59 C60 C61 -178.1(5) no . . . .
C59 C60 C61 C62 -0.8(9) no . . . .
C60 C61 C62 C63 0.3(9) no . . . .
C61 C62 C63 C58 0.2(9) no . . . .
C61 C62 C63 C67 178.3(5) no . . . .
C58 C63 C67 C68 97.1(6) no . . . .
C58 C63 C67 C69 -138.1(5) no . . . .
C62 C63 C67 C68 -80.8(6) no . . . .
C62 C63 C67 C69 44.0(7) no . . . .
Rh41 C70 C71 Rh41 -0.000(12) no . . . .
Rh41 C70 C71 C72 -97.9(5) no . . . .
Rh41 C70 C77 C76 -12.6(7) no . . . .
C71 C70 C77 C76 -91.8(7) no . . . .
C77 C70 C71 Rh41 101.3(6) no . . . .
C77 C70 C71 C72 3.5(9) no . . . .
Rh41 C71 C72 C73 -42.0(5) no . . . .
C70 C71 C72 C73 39.6(9) no . . . .
C71 C72 C73 C74 39.6(7) no . . . .
C72 C73 C74 Rh41 -16.1(6) no . . . .
C72 C73 C74 C75 -94.3(6) no . . . .
Rh41 C74 C75 Rh41 0.000(14) no . . . .
Rh41 C74 C75 C76 -102.5(5) no . . . .
C73 C74 C75 Rh41 102.8(6) no . . . .
C73 C74 C75 C76 0.3(9) no . . . .
Rh41 C75 C76 C77 -37.0(6) no . . . .
C74 C75 C76 C77 45.0(8) no . . . .
C75 C76 C77 C70 32.6(8) 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
Rh1 C18 3.427(5) no . .
Rh41 C46 3.330(5) no . .
F1 C15 3.103(7) no . .
F1 C17 3.156(7) no . .
F1 C24 3.185(7) no . .
F1 C26 3.402(8) no . .
F2 C34 3.237(7) no . .
F2 C35 3.482(8) no . .
F41 N42 3.449(6) no . .
F41 C46 3.569(6) no . .
F41 C47 3.264(7) no . .
F41 C52 2.964(7) no . .
F41 C54 3.087(7) no . .
F41 C67 3.253(6) no . .
F41 C69 3.298(7) no . .
F42 C70 3.576(8) no . .
N2 C12 2.938(7) no . .
N2 C15 2.920(8) no . .
N2 C16 3.521(7) no . .
N2 C18 3.556(7) no . .
N5 C6 3.575(7) no . .
N5 C24 2.895(8) no . .
N5 C25 3.315(7) no . .
N5 C27 2.947(7) no . .
N5 C30 3.383(6) no . .
N42 C52 2.916(7) no . .
N42 C53 3.523(8) no . .
N42 C55 2.897(8) no . .
N42 C58 3.558(6) no . .
N45 C46 3.540(6) no . .
N45 C64 2.931(7) no . .
N45 C67 2.916(7) no . .
N45 C75 3.560(8) no . .
C1 C7 3.452(8) no . .
C1 C11 3.315(8) no . .
C1 C15 3.402(8) no . .
C1 C19 3.240(8) no . .
C1 C23 3.530(8) no . .
C1 C24 3.285(8) no . .
C3 C7 3.265(8) no . .
C3 C11 3.361(9) no . .
C3 C12 3.473(8) no . .
C3 C18 3.558(8) no . .
C4 C6 3.577(8) no . .
C4 C19 3.436(8) no . .
C4 C23 3.221(8) no . .
C4 C25 3.518(9) no . .
C4 C27 3.325(8) no . .
C6 C9 2.754(8) no . .
C6 C13 3.485(9) no . .
C6 C16 3.393(8) no . .
C7 C10 2.780(8) no . .
C8 C11 2.793(8) no . .
C8 C13 3.164(9) no . .
C8 C14 2.983(8) no . .
C10 C16 3.319(9) no . .
C10 C17 2.948(9) no . .
C18 C21 2.770(8) no . .
C18 C25 3.248(7) no . .
C18 C28 3.506(9) no . .
C18 C30 3.410(7) no . .
C19 C22 2.787(8) no . .
C20 C23 2.790(8) no . .
C20 C25 3.416(8) no . .
C20 C26 2.904(9) no . .
C22 C28 3.160(9) no . .
C22 C29 2.987(8) no . .
C23 C30 3.530(8) no . .
C30 C33 3.090(10) no . .
C31 C36 3.406(10) no . .
C32 C35 3.370(10) no . .
C32 C37 3.162(9) no . .
C33 C36 3.101(11) no . .
C33 C37 3.069(11) no . .
C34 C37 3.096(9) no . .
C41 C47 3.326(7) no . .
C41 C51 3.334(7) no . .
C41 C52 3.576(7) no . .
C41 C55 3.599(8) no . .
C41 C59 3.470(6) no . .
C41 C63 3.212(7) no . .
C41 C67 3.281(8) no . .
C43 C47 3.386(7) no . .
C43 C51 3.342(8) no . .
C43 C52 3.534(8) no . .
C43 C53 3.585(8) no . .
C43 C55 3.429(8) no . .
C43 C58 3.573(7) no . .
C44 C46 3.576(7) no . .
C44 C59 3.184(7) no . .
C44 C63 3.443(8) no . .
C44 C64 3.284(7) no . .
C46 C49 2.761(7) no . .
C46 C53 3.303(9) no . .
C46 C56 3.360(8) no . .
C47 C50 2.813(9) no . .
C48 C51 2.793(8) no . .
C48 C53 3.340(9) no . .
C48 C54 2.929(10) no . .
C50 C56 3.223(8) no . .
C50 C57 3.005(9) no . .
C58 C61 2.741(7) no . .
C58 C65 3.589(9) no . .
C58 C68 3.418(9) no . .
C58 C75 3.461(8) no . .
C59 C62 2.797(9) no . .
C60 C63 2.803(8) no . .
C60 C65 3.061(9) no . .
C60 C66 3.034(12) no . .
C62 C68 3.216(9) no . .
C62 C69 2.944(8) no . .
C70 C73 3.069(10) no . .
C71 C76 3.427(8) no . .
C72 C75 3.437(8) no . .
C72 C77 3.173(10) no . .
C73 C76 3.140(9) no . .
C73 C77 3.054(10) no . .
C74 C77 3.124(9) no . .
F2 C3 3.558(6) no . 4_555
F2 C9 3.566(7) no . 2_555
F2 C21 3.557(7) no . 2_545
F2 C49 3.266(7) no . 1_455
F42 C29 3.384(7) no . 2_645
F42 C44 3.140(6) no . 2_645
F42 C65 3.592(8) no . 2_645
F42 C66 3.576(10) no . 4_555
C3 F2 3.558(6) no . 4_554
C9 F2 3.566(7) no . 2_545
C21 F2 3.557(7) no . 2_555
C29 F42 3.384(7) no . 2_655
C44 F42 3.140(6) no . 2_655
C49 F2 3.266(7) no . 1_655
C65 F42 3.592(8) no . 2_655
C66 F42 3.576(10) no . 4_554
Rh1 H15 3.3890 no . .
Rh1 H24 2.9824 no . .
Rh1 H32A 3.2934 no . .
Rh1 H36A 3.2817 no . .
Rh1 H37A 3.5945 no . .
Rh41 H67 3.0372 no . .
Rh41 H69C 3.5112 no . .
Rh41 H72B 3.2161 no . .
Rh41 H73B 3.5551 no . .
Rh41 H76B 3.2957 no . .
F1 H15 2.3847 no . .
F1 H17B 3.1288 no . .
F1 H17C 2.7774 no . .
F1 H24 2.3150 no . .
F1 H26B 3.1234 no . .
F1 H26C 3.3334 no . .
F1 H34 2.5834 no . .
F1 H35 2.4309 no . .
F2 H17C 3.2664 no . .
F2 H34 2.4729 no . .
F2 H35 2.9356 no . .
F41 H52 2.3848 no . .
F41 H54A 2.5752 no . .
F41 H54B 3.2949 no . .
F41 H67 2.4348 no . .
F41 H69B 3.0152 no . .
F41 H69C 3.1351 no . .
F41 H70 2.6029 no . .
F41 H71 2.4857 no . .
F42 H54A 2.9352 no . .
F42 H69B 3.1664 no . .
F42 H70 2.8086 no . .
F42 H71 3.1292 no . .
N2 H4 3.1156 no . .
N2 H12 2.4855 no . .
N2 H13C 3.4107 no . .
N2 H15 2.5248 no . .
N2 H16A 3.0609 no . .
N2 H24 3.4032 no . .
N2 H30 3.5129 no . .
N2 H31 3.0248 no . .
N5 H3 3.1066 no . .
N5 H15 3.4237 no . .
N5 H24 2.5725 no . .
N5 H25B 2.7735 no . .
N5 H27 2.4920 no . .
N5 H28A 3.4984 no . .
N5 H30 2.5557 no . .
N5 H31 3.5880 no . .
N42 H44 3.0989 no . .
N42 H52 2.5263 no . .
N42 H53C 3.0668 no . .
N42 H55 2.4380 no . .
N42 H56A 3.2663 no . .
N42 H67 3.3512 no . .
N42 H74 3.0933 no . .
N45 H43 3.1006 no . .
N45 H52 3.5747 no . .
N45 H55 3.4688 no . .
N45 H64 2.4547 no . .
N45 H67 2.4697 no . .
N45 H68A 3.2502 no . .
N45 H74 3.4422 no . .
N45 H75 2.7830 no . .
C1 H3 3.1740 no . .
C1 H4 3.1953 no . .
C1 H12 3.0278 no . .
C1 H15 2.6555 no . .
C1 H24 2.5607 no . .
C1 H25B 3.4966 no . .
C1 H27 3.2265 no . .
C1 H30 2.4012 no . .
C1 H31 2.5880 no . .
C3 H12 2.9933 no . .
C3 H13C 3.1017 no . .
C3 H15 3.2692 no . .
C3 H16A 2.8533 no . .
C3 H25B 3.3255 no . .
C3 H27 3.5424 no . .
C4 H24 3.4444 no . .
C4 H25B 2.6708 no . .
C4 H27 2.7840 no . .
C4 H28A 3.0702 no . .
C6 H3 2.7575 no . .
C6 H8 3.2353 no . .
C6 H10 3.2493 no . .
C6 H12 2.6174 no . .
C6 H13C 3.3311 no . .
C6 H15 2.6469 no . .
C6 H16A 3.1648 no . .
C6 H31 3.2313 no . .
C7 H3 3.3465 no . .
C7 H9 3.2634 no . .
C7 H13A 2.6974 no . .
C7 H13B 3.3511 no . .
C7 H13C 2.6924 no . .
C7 H14A 2.7093 no . .
C7 H14B 3.3800 no . .
C7 H14C 2.7725 no . .
C7 H31 3.2052 no . .
C8 H10 3.2341 no . .
C8 H12 3.3026 no . .
C8 H13A 2.8993 no . .
C8 H13C 3.4799 no . .
C8 H14A 3.1404 no . .
C8 H14C 2.7454 no . .
C10 H8 3.2371 no . .
C10 H15 3.2908 no . .
C10 H16C 3.1161 no . .
C10 H17A 2.8192 no . .
C10 H17C 2.9432 no . .
C11 H3 3.5360 no . .
C11 H9 3.2656 no . .
C11 H16A 2.6878 no . .
C11 H16B 3.3595 no . .
C11 H16C 2.7217 no . .
C11 H17A 2.8174 no . .
C11 H17B 3.3702 no . .
C11 H17C 2.6635 no . .
C12 H3 3.5800 no . .
C12 H8 2.6351 no . .
C12 H31 2.9248 no . .
C13 H3 3.5030 no . .
C13 H8 3.0910 no . .
C13 H14A 3.3556 no . .
C13 H14B 2.7084 no . .
C13 H14C 2.6891 no . .
C14 H8 2.7230 no . .
C14 H13A 2.7233 no . .
C14 H13B 2.6672 no . .
C14 H13C 3.3578 no . .
C14 H31 3.0409 no . .
C15 H1 3.53(5) no . .
C15 H10 2.6739 no . .
C15 H24 3.4042 no . .
C16 H10 3.3523 no . .
C16 H17A 2.6490 no . .
C16 H17B 2.7599 no . .
C16 H17C 3.3604 no . .
C17 H1 3.16(5) no . .
C17 H10 2.6328 no . .
C17 H16A 3.3611 no . .
C17 H16B 2.6885 no . .
C17 H16C 2.7239 no . .
C18 H4 2.7719 no . .
C18 H20 3.2520 no . .
C18 H22 3.2459 no . .
C18 H24 2.6711 no . .
C18 H25B 3.0041 no . .
C18 H25C 3.5390 no . .
C18 H27 2.6352 no . .
C18 H28A 3.3633 no . .
C18 H30 2.5699 no . .
C19 H21 3.2724 no . .
C19 H25A 3.3594 no . .
C19 H25B 2.7187 no . .
C19 H25C 2.6857 no . .
C19 H26A 2.7722 no . .
C19 H26B 2.7176 no . .
C19 H26C 3.3829 no . .
C19 H30 3.5191 no . .
C19 H36A 3.5671 no . .
C20 H22 3.2451 no . .
C20 H24 3.2591 no . .
C20 H25C 3.2246 no . .
C20 H26A 2.7247 no . .
C20 H26B 2.9291 no . .
C20 H36A 3.4734 no . .
C22 H20 3.2456 no . .
C22 H27 3.3046 no . .
C22 H28A 3.4914 no . .
C22 H28C 2.8824 no . .
C22 H29B 3.0860 no . .
C22 H29C 2.8002 no . .
C23 H4 3.2696 no . .
C23 H21 3.2673 no . .
C23 H28A 2.7109 no . .
C23 H28B 3.3542 no . .
C23 H28C 2.6860 no . .
C23 H29A 3.3798 no . .
C23 H29B 2.6843 no . .
C23 H29C 2.8073 no . .
C23 H30 2.6766 no . .
C23 H37B 3.5024 no . .
C24 H15 3.3108 no . .
C24 H20 2.6786 no . .
C25 H15 3.5233 no . .
C25 H20 3.5317 no . .
C25 H26A 2.7210 no . .
C25 H26B 3.3674 no . .
C25 H26C 2.7120 no . .
C26 H20 2.5399 no . .
C26 H25A 2.6606 no . .
C26 H25B 3.3624 no . .
C26 H25C 2.7781 no . .
C27 H4 3.3186 no . .
C27 H22 2.6333 no . .
C27 H30 2.8372 no . .
C28 H4 3.2721 no . .
C28 H22 3.0800 no . .
C28 H29A 2.7089 no . .
C28 H29B 3.3273 no . .
C28 H29C 2.6126 no . .
C29 H22 2.7178 no . .
C29 H28A 3.3311 no . .
C29 H28B 2.6185 no . .
C29 H28C 2.6950 no . .
C29 H30 3.1346 no . .
C29 H37B 3.2771 no . .
C30 H27 3.3282 no . .
C30 H29B 2.9365 no . .
C30 H32A 3.3622 no . .
C30 H32B 2.9763 no . .
C30 H33B 3.1435 no . .
C30 H35 3.4246 no . .
C30 H36A 2.9253 no . .
C30 H36B 3.3023 no . .
C31 H12 3.2621 no . .
C31 H14A 3.1082 no . .
C31 H33A 3.3360 no . .
C31 H33B 2.9267 no . .
C31 H34 3.3090 no . .
C31 H37A 2.6929 no . .
C31 H37B 3.3033 no . .
C32 H14A 3.2558 no . .
C32 H30 3.4306 no . .
C32 H34 2.9682 no . .
C32 H37A 2.8388 no . .
C33 H31 3.2914 no . .
C33 H35 3.3294 no . .
C33 H36B 3.2499 no . .
C33 H37A 2.7198 no . .
C34 H1 2.98(5) no . .
C34 H31 3.4527 no . .
C34 H32A 2.8924 no . .
C34 H32B 3.2961 no . .
C34 H36A 3.3298 no . .
C34 H36B 2.9403 no . .
C34 H37A 3.1923 no . .
C35 H1 3.11(6) no . .
C35 H30 3.3186 no . .
C35 H33A 3.2268 no . .
C35 H33B 2.6058 no . .
C35 H37A 2.9315 no . .
C35 H37B 3.3090 no . .
C36 H30 2.9981 no . .
C36 H33B 2.7410 no . .
C36 H34 3.4064 no . .
C37 H29B 3.0328 no . .
C37 H31 3.3999 no . .
C37 H32B 3.3333 no . .
C37 H33B 2.6727 no . .
C37 H35 3.2566 no . .
C41 H43 3.1836 no . .
C41 H44 3.1777 no . .
C41 H52 2.8926 no . .
C41 H55 2.9104 no . .
C41 H64 3.1906 no . .
C41 H67 2.5103 no . .
C41 H74 2.5451 no . .
C41 H75 2.5562 no . .
C43 H52 3.1317 no . .
C43 H53C 2.8356 no . .
C43 H55 2.8915 no . .
C43 H56A 3.0054 no . .
C43 H64 3.3949 no . .
C44 H55 3.4845 no . .
C44 H64 2.6430 no . .
C44 H65C 3.4097 no . .
C44 H67 3.3171 no . .
C44 H68A 3.2991 no . .
C46 H43 2.8096 no . .
C46 H48 3.2405 no . .
C46 H50 3.2686 no . .
C46 H52 2.6510 no . .
C46 H53C 3.0534 no . .
C46 H55 2.6153 no . .
C46 H56A 3.1453 no . .
C46 H74 3.3038 no . .
C47 H43 3.5678 no . .
C47 H49 3.2758 no . .
C47 H53A 2.6969 no . .
C47 H53B 3.3393 no . .
C47 H53C 2.6636 no . .
C47 H54A 2.6594 no . .
C47 H54B 3.3630 no . .
C47 H54C 2.8084 no . .
C48 H50 3.2397 no . .
C48 H52 3.2963 no . .
C48 H53A 3.1395 no . .
C48 H54A 2.9010 no . .
C48 H54C 2.8074 no . .
C50 H48 3.2364 no . .
C50 H55 3.3119 no . .
C50 H56A 3.5458 no . .
C50 H56C 2.9693 no . .
C50 H57A 2.8654 no . .
C50 H57C 3.0418 no . .
C50 H72B 3.4147 no . .
C51 H43 3.5156 no . .
C51 H49 3.2785 no . .
C51 H56A 2.6511 no . .
C51 H56B 3.3143 no . .
C51 H56C 2.6567 no . .
C51 H57A 2.8387 no . .
C51 H57B 3.3743 no . .
C51 H57C 2.6864 no . .
C51 H72B 3.5632 no . .
C51 H74 3.0863 no . .
C52 H48 2.6889 no . .
C53 H43 3.4161 no . .
C53 H48 3.4164 no . .
C53 H54A 3.3413 no . .
C53 H54B 2.7460 no . .
C53 H54C 2.6243 no . .
C54 H41 3.40(5) no . .
C54 H48 2.5894 no . .
C54 H53A 2.6965 no . .
C54 H53B 2.6712 no . .
C54 H53C 3.3448 no . .
C55 H43 3.5976 no . .
C55 H50 2.6877 no . .
C55 H74 2.8582 no . .
C56 H43 3.4494 no . .
C56 H50 3.2600 no . .
C56 H57A 2.6112 no . .
C56 H57B 2.7377 no . .
C56 H57C 3.3288 no . .
C57 H50 2.7115 no . .
C57 H56A 3.3363 no . .
C57 H56B 2.6302 no . .
C57 H56C 2.7042 no . .
C57 H73A 3.2322 no . .
C57 H74 2.9726 no . .
C58 H44 2.7768 no . .
C58 H60 3.2419 no . .
C58 H62 3.2385 no . .
C58 H64 2.6346 no . .
C58 H65C 3.4985 no . .
C58 H66A 3.4890 no . .
C58 H67 2.6165 no . .
C58 H68A 3.2270 no . .
C58 H75 2.5370 no . .
C59 H44 3.2383 no . .
C59 H61 3.2716 no . .
C59 H65A 2.6933 no . .
C59 H65B 3.3430 no . .
C59 H65C 2.6877 no . .
C59 H66A 2.6066 no . .
C59 H66B 3.3439 no . .
C59 H66C 2.7867 no . .
C59 H75 2.7706 no . .
C60 H62 3.2546 no . .
C60 H64 3.3260 no . .
C60 H65A 2.7734 no . .
C60 H65C 3.3288 no . .
C60 H66A 3.1459 no . .
C60 H66C 2.8499 no . .
C60 H75 3.5354 no . .
C62 H60 3.2565 no . .
C62 H67 3.2852 no . .
C62 H68A 3.5422 no . .
C62 H68C 2.9706 no . .
C62 H69A 2.7767 no . .
C62 H69C 2.9984 no . .
C63 H61 3.2686 no . .
C63 H68A 2.6719 no . .
C63 H68B 3.3320 no . .
C63 H68C 2.6815 no . .
C63 H69A 2.7861 no . .
C63 H69B 3.3431 no . .
C63 H69C 2.6388 no . .
C63 H75 3.1851 no . .
C64 H44 3.2929 no . .
C64 H60 2.6513 no . .
C64 H75 3.2623 no . .
C65 H44 3.5073 no . .
C65 H60 2.9172 no . .
C65 H66A 3.3181 no . .
C65 H66B 2.7443 no . .
C65 H66C 2.6059 no . .
C66 H60 2.8531 no . .
C66 H65A 2.6697 no . .
C66 H65B 2.6531 no . .
C66 H65C 3.3326 no . .
C66 H75 3.2450 no . .
C67 H41 3.60(5) no . .
C67 H62 2.6454 no . .
C68 H62 3.2021 no . .
C68 H69A 2.6653 no . .
C68 H69B 2.7602 no . .
C68 H69C 3.3578 no . .
C69 H41 3.20(6) no . .
C69 H62 2.6706 no . .
C69 H68A 3.3566 no . .
C69 H68B 2.6827 no . .
C69 H68C 2.7473 no . .
C70 H41 2.88(6) no . .
C70 H72A 2.9801 no . .
C70 H72B 3.3317 no . .
C70 H73B 3.0840 no . .
C70 H75 3.4560 no . .
C70 H76A 3.3278 no . .
C70 H76B 2.9462 no . .
C71 H41 3.02(7) no . .
C71 H73A 3.3427 no . .
C71 H73B 2.8877 no . .
C71 H74 3.3563 no . .
C71 H77A 3.2842 no . .
C71 H77B 2.6872 no . .
C72 H70 3.4036 no . .
C72 H74 2.9883 no . .
C72 H77B 2.8580 no . .
C73 H57C 2.9468 no . .
C73 H71 3.2972 no . .
C73 H75 3.4159 no . .
C73 H76A 3.2947 no . .
C73 H77B 2.6801 no . .
C74 H55 3.3062 no . .
C74 H57C 2.9859 no . .
C74 H66A 3.4337 no . .
C74 H71 3.4789 no . .
C74 H72A 3.3392 no . .
C74 H72B 2.8748 no . .
C74 H76A 2.9630 no . .
C74 H76B 3.3713 no . .
C74 H77B 3.1996 no . .
C75 H66A 2.9038 no . .
C75 H70 3.3268 no . .
C75 H73A 3.3119 no . .
C75 H73B 2.6802 no . .
C75 H77A 3.3452 no . .
C75 H77B 2.9673 no . .
C76 H70 3.0054 no . .
C76 H73B 2.7685 no . .
C76 H74 3.4382 no . .
C77 H71 3.3803 no . .
C77 H72A 3.3866 no . .
C77 H73B 2.6194 no . .
C77 H75 3.3046 no . .
H1 H15 3.0161 no . .
H1 H17B 3.0870 no . .
H1 H17C 2.5758 no . .
H1 H24 3.1681 no . .
H1 H26B 3.4900 no . .
H1 H34 2.3181 no . .
H1 H35 2.5629 no . .
H3 H4 2.4569 no . .
H3 H12 3.3071 no . .
H3 H13C 2.6890 no . .
H3 H16A 2.7487 no . .
H4 H25B 2.7442 no . .
H4 H27 2.9714 no . .
H4 H28A 2.4904 no . .
H8 H9 2.3186 no . .
H8 H12 3.5694 no . .
H8 H13A 2.6118 no . .
H8 H14A 3.0168 no . .
H8 H14C 2.1951 no . .
H9 H10 2.3184 no . .
H10 H15 3.5589 no . .
H10 H16C 2.9748 no . .
H10 H17A 2.2276 no . .
H10 H17B 3.5853 no . .
H10 H17C 2.6865 no . .
H12 H13A 2.8627 no . .
H12 H13B 2.3671 no . .
H12 H13C 2.3495 no . .
H12 H14A 2.3922 no . .
H12 H14B 2.3531 no . .
H12 H14C 2.8738 no . .
H12 H27 3.5333 no . .
H12 H31 2.3627 no . .
H13A H14B 3.0362 no . .
H13A H14C 2.5357 no . .
H13B H14A 3.5709 no . .
H13B H14B 2.4963 no . .
H13B H14C 2.9242 no . .
H13C H14B 3.5853 no . .
H13C H14C 3.5976 no . .
H14A H31 2.4638 no . .
H14A H32A 2.7633 no . .
H14A H32B 3.3703 no . .
H14B H31 3.3559 no . .
H15 H16A 2.3692 no . .
H15 H16B 2.3698 no . .
H15 H16C 2.8725 no . .
H15 H17A 2.8586 no . .
H15 H17B 2.3053 no . .
H15 H17C 2.4149 no . .
H15 H24 2.4242 no . .
H15 H25A 3.3331 no . .
H15 H25B 3.3414 no . .
H16A H17A 3.5620 no . .
H16A H25B 3.3352 no . .
H16B H17A 2.8787 no . .
H16B H17B 2.5708 no . .
H16B H25A 2.9905 no . .
H16B H25B 3.4406 no . .
H16C H17A 2.4900 no . .
H16C H17B 3.0962 no . .
H16C H17C 3.5810 no . .
H20 H21 2.3337 no . .
H20 H24 3.5041 no . .
H20 H25C 3.2352 no . .
H20 H26A 2.1153 no . .
H20 H26B 2.5719 no . .
H20 H26C 3.4896 no . .
H21 H22 2.3258 no . .
H22 H27 3.5680 no . .
H22 H28C 2.5924 no . .
H22 H29B 2.9410 no . .
H22 H29C 2.2377 no . .
H24 H25A 2.3861 no . .
H24 H25B 2.3249 no . .
H24 H25C 2.8603 no . .
H24 H26A 2.8574 no . .
H24 H26B 2.3614 no . .
H24 H26C 2.3383 no . .
H24 H35 3.4783 no . .
H25A H26A 2.9229 no . .
H25A H26B 3.5638 no . .
H25A H26C 2.4797 no . .
H25B H26C 3.5688 no . .
H25C H26A 2.6157 no . .
H25C H26C 3.0856 no . .
H26B H35 2.9153 no . .
H27 H28A 2.3476 no . .
H27 H28B 2.3770 no . .
H27 H28C 2.8645 no . .
H27 H29A 2.3289 no . .
H27 H29B 2.4255 no . .
H27 H29C 2.8723 no . .
H27 H30 2.4780 no . .
H28A H29A 3.5750 no . .
H28A H29C 3.5376 no . .
H28B H29A 2.4820 no . .
H28B H29B 3.5431 no . .
H28B H29C 2.8086 no . .
H28C H29A 3.0634 no . .
H28C H29B 3.5556 no . .
H28C H29C 2.4608 no . .
H29B H30 2.5635 no . .
H29B H37A 3.4811 no . .
H29B H37B 2.3502 no . .
H30 H31 2.2649 no . .
H30 H36A 3.1301 no . .
H30 H37A 2.8412 no . .
H30 H37B 2.3190 no . .
H31 H32A 2.2879 no . .
H31 H32B 2.6603 no . .
H31 H37A 3.5993 no . .
H32A H33A 2.2247 no . .
H32A H33B 2.8176 no . .
H32A H34 3.0725 no . .
H32B H33A 2.4817 no . .
H32B H33B 2.2249 no . .
H32B H37A 2.7680 no . .
H33A H34 2.3202 no . .
H33B H34 2.8378 no . .
H33B H35 3.5195 no . .
H33B H36B 2.6529 no . .
H33B H37A 2.1125 no . .
H33B H37B 3.5736 no . .
H34 H35 2.2275 no . .
H35 H36A 2.2607 no . .
H35 H36B 2.6554 no . .
H36A H37A 2.7958 no . .
H36A H37B 2.1957 no . .
H36B H37A 2.1959 no . .
H36B H37B 2.4822 no . .
H41 H52 3.1667 no . .
H41 H54A 2.7340 no . .
H41 H54B 3.4717 no . .
H41 H67 2.9722 no . .
H41 H69B 2.7554 no . .
H41 H69C 2.9704 no . .
H41 H70 2.2132 no . .
H41 H71 2.4969 no . .
H43 H44 2.4628 no . .
H43 H52 3.5321 no . .
H43 H53C 2.5187 no . .
H43 H55 3.2514 no . .
H43 H56A 2.6151 no . .
H44 H64 2.8089 no . .
H44 H65C 2.8512 no . .
H44 H68A 3.2833 no . .
H48 H49 2.3059 no . .
H48 H52 3.5546 no . .
H48 H53A 3.0620 no . .
H48 H54A 2.5833 no . .
H48 H54B 3.5490 no . .
H48 H54C 2.2112 no . .
H49 H50 2.3225 no . .
H50 H55 3.5945 no . .
H50 H56C 2.8269 no . .
H50 H57A 2.2942 no . .
H50 H57C 2.8083 no . .
H52 H53A 2.8663 no . .
H52 H53B 2.3617 no . .
H52 H53C 2.3648 no . .
H52 H54A 2.4205 no . .
H52 H54B 2.3075 no . .
H52 H54C 2.8604 no . .
H52 H67 2.7779 no . .
H53A H54A 3.5523 no . .
H53A H54B 3.0755 no . .
H53A H54C 2.4540 no . .
H53B H54A 3.5919 no . .
H53B H54B 2.5572 no . .
H53B H54C 2.8571 no . .
H53C H54C 3.5385 no . .
H54A H71 3.5471 no . .
H55 H56A 2.3350 no . .
H55 H56B 2.3593 no . .
H55 H56C 2.8535 no . .
H55 H57A 2.8657 no . .
H55 H57B 2.3091 no . .
H55 H57C 2.4337 no . .
H55 H64 3.1840 no . .
H55 H74 2.3573 no . .
H56A H57A 3.5376 no . .
H56A H57B 3.5982 no . .
H56B H57A 2.8011 no . .
H56B H57B 2.5199 no . .
H56B H57C 3.5569 no . .
H56C H57A 2.4636 no . .
H56C H57B 3.0984 no . .
H56C H57C 3.5517 no . .
H57B H73A 3.5587 no . .
H57B H74 3.2438 no . .
H57C H72B 3.1741 no . .
H57C H73A 2.2677 no . .
H57C H74 2.4315 no . .
H60 H61 2.3261 no . .
H60 H65A 2.3727 no . .
H60 H65C 3.3679 no . .
H60 H66A 3.1316 no . .
H60 H66C 2.3797 no . .
H61 H62 2.3253 no . .
H62 H67 3.5614 no . .
H62 H68C 2.7650 no . .
H62 H69A 2.2085 no . .
H62 H69C 2.8304 no . .
H64 H65A 2.8437 no . .
H64 H65B 2.3355 no . .
H64 H65C 2.3383 no . .
H64 H66A 2.4420 no . .
H64 H66B 2.3228 no . .
H64 H66C 2.8737 no . .
H64 H74 3.5827 no . .
H64 H75 3.1938 no . .
H65A H66A 3.5175 no . .
H65A H66B 3.0673 no . .
H65A H66C 2.4236 no . .
H65B H66A 3.5734 no . .
H65B H66B 2.5545 no . .
H65B H66C 2.8350 no . .
H65C H66C 3.5234 no . .
H66A H74 3.4151 no . .
H66A H75 2.4756 no . .
H66A H76A 3.5819 no . .
H67 H68A 2.3407 no . .
H67 H68B 2.3678 no . .
H67 H68C 2.8603 no . .
H67 H69A 2.8476 no . .
H67 H69B 2.2957 no . .
H67 H69C 2.3923 no . .
H68A H69A 3.5790 no . .
H68B H69A 2.8812 no . .
H68B H69B 2.5639 no . .
H68B H69C 3.5997 no . .
H68C H69A 2.5315 no . .
H68C H69B 3.1205 no . .
H69C H70 3.0408 no . .
H69C H76B 3.4151 no . .
H70 H71 2.2267 no . .
H70 H76B 3.1311 no . .
H70 H77A 2.3172 no . .
H70 H77B 2.8417 no . .
H71 H72A 2.6241 no . .
H71 H72B 2.2689 no . .
H71 H77B 3.5922 no . .
H72A H73A 2.4711 no . .
H72A H73B 2.2642 no . .
H72A H77B 2.8409 no . .
H72B H73A 2.2618 no . .
H72B H73B 2.8430 no . .
H72B H74 3.0452 no . .
H73A H74 2.3630 no . .
H73A H77B 3.5488 no . .
H73B H74 2.8729 no . .
H73B H76A 2.7042 no . .
H73B H77A 3.5141 no . .
H73B H77B 2.0322 no . .
H74 H75 2.2982 no . .
H75 H76A 2.6590 no . .
H75 H76B 2.2703 no . .
H76A H77A 2.5254 no . .
H76A H77B 2.2503 no . .
H76B H77A 2.2486 no . .
H76B H77B 2.8379 no . .
F2 H3 2.8485 no . 4_555
F2 H4 3.5868 no . 4_555
F2 H9 2.6683 no . 2_555
F2 H20 3.0761 no . 2_545
F2 H21 2.9032 no . 2_545
F2 H49 2.4243 no . 1_455
F2 H50 3.3016 no . 1_455
F41 H66B 3.3667 no . 4_555
F42 H29A 3.3530 no . 2_645
F42 H29C 2.6137 no . 2_645
F42 H44 2.2046 no . 2_645
F42 H65B 3.5945 no . 4_555
F42 H65C 2.6324 no . 2_645
F42 H66B 2.6073 no . 4_555
C3 H34 3.5686 no . 4_554
C4 H25C 3.4256 no . 3_565
C4 H33A 3.5740 no . 4_554
C8 H16C 3.5395 no . 3_555
C8 H49 3.5121 no . 2_645
C9 H3 3.5741 no . 3_555
C9 H26B 3.1120 no . 2_545
C9 H35 3.1757 no . 2_545
C10 H13A 3.4949 no . 3_555
C10 H13C 3.4751 no . 3_555
C10 H26B 3.2349 no . 2_545
C10 H35 3.2968 no . 2_545
C12 H61 3.4751 no . .
C12 H62 3.3110 no . .
C13 H10 3.4485 no . 3_555
C13 H16C 3.4642 no . 3_555
C13 H36B 2.9575 no . 4_554
C13 H61 3.1824 no . .
C14 H53A 3.3961 no . 2_645
C14 H53C 3.4328 no . 2_645
C14 H56A 3.4241 no . 2_645
C14 H62 2.9716 no . .
C14 H69A 3.4016 no . .
C16 H8 3.5577 no . 3_555
C16 H13A 3.4597 no . 3_555
C16 H48 2.9646 no . 4_454
C16 H49 3.4889 no . 4_454
C17 H57C 3.5237 no . 1_455
C17 H72B 3.3291 no . 1_455
C17 H73A 3.3857 no . 1_455
C18 H25C 3.1465 no . 3_565
C19 H25C 3.4565 no . 3_565
C20 H17C 3.3458 no . 2_555
C20 H25B 3.4693 no . 3_565
C21 H17C 3.4959 no . 2_555
C21 H25B 3.4034 no . 3_565
C21 H49 3.4781 no . 2_655
C21 H72B 3.4903 no . 2_655
C22 H25A 3.5250 no . 3_565
C22 H25C 3.3705 no . 3_565
C22 H71 3.3902 no . 2_655
C23 H25C 3.1053 no . 3_565
C25 H28A 3.1986 no . 3_565
C25 H28C 3.4386 no . 3_565
C25 H57A 3.5829 no . 1_455
C26 H56C 3.4949 no . 1_455
C26 H57A 3.4506 no . 1_455
C28 H25A 3.3560 no . 3_565
C28 H25C 3.2019 no . 3_565
C28 H33A 2.8741 no . 4_554
C28 H56B 3.0205 no . 3_665
C29 H68A 3.4032 no . .
C29 H68C 3.5198 no . .
C29 H71 3.3703 no . 2_655
C30 H68C 2.7945 no . .
C31 H68C 2.9839 no . .
C32 H56A 3.5039 no . 2_645
C32 H56B 3.5976 no . 2_645
C32 H56C 3.4027 no . 2_645
C32 H60 3.3914 no . 4_555
C32 H68C 3.4262 no . .
C33 H28A 3.4170 no . 4_555
C33 H28B 3.3436 no . 4_555
C33 H60 3.1502 no . 4_555
C33 H61 3.1843 no . 4_555
C34 H3 3.3279 no . 4_555
C34 H13C 3.4486 no . 4_555
C35 H9 3.2881 no . 2_555
C35 H10 3.2125 no . 2_555
C35 H13C 3.1195 no . 4_555
C36 H10 3.1839 no . 2_555
C36 H13B 3.5762 no . 4_555
C36 H13C 3.3100 no . 4_555
C36 H17A 3.5712 no . 2_555
C36 H72A 2.7990 no . 2_655
C37 H68C 2.9645 no . .
C37 H72A 2.8455 no . 2_655
C43 H69B 3.5244 no . 2_655
C43 H69C 3.2638 no . 2_655
C44 H65B 3.5043 no . 3_665
C44 H70 3.4778 no . 2_655
C46 H14C 3.3956 no . 2_655
C47 H14C 3.1893 no . 2_655
C48 H8 3.3957 no . 2_655
C48 H14C 3.0716 no . 2_655
C48 H16B 3.4290 no . 4_655
C48 H16C 3.4030 no . 4_655
C48 H21 3.5828 no . 2_645
C49 H8 2.8830 no . 2_655
C49 H14C 3.1788 no . 2_655
C49 H21 2.9997 no . 2_645
C50 H8 3.3904 no . 2_655
C50 H14C 3.3559 no . 2_655
C50 H17B 3.3747 no . 1_655
C50 H26C 3.5394 no . 1_655
C51 H14C 3.4692 no . 2_655
C53 H14B 3.3698 no . 2_655
C53 H14C 3.4166 no . 2_655
C53 H73B 3.3954 no . 4_555
C54 H57B 3.2256 no . 4_555
C54 H57C 3.5057 no . 4_555
C54 H66A 3.4866 no . 4_555
C54 H66B 3.4034 no . 4_555
C54 H73A 3.3292 no . 4_555
C56 H14A 3.2679 no . 2_655
C56 H26C 3.5793 no . 1_655
C56 H28B 3.4495 no . 3_665
C56 H28C 3.5496 no . 3_665
C56 H32A 2.9917 no . 2_655
C56 H32B 3.4824 no . 2_655
C56 H65A 3.1143 no . 3_665
C57 H16B 3.5029 no . 1_655
C57 H17B 3.2082 no . 1_655
C57 H25A 3.4683 no . 1_655
C57 H26C 3.4756 no . 1_655
C57 H28C 3.3974 no . 3_665
C57 H54C 3.3095 no . 4_554
C58 H29A 2.9342 no . .
C59 H29A 2.9486 no . .
C60 H28B 3.1367 no . .
C60 H29A 2.9416 no . .
C60 H33A 3.5812 no . 4_554
C60 H33B 3.2013 no . 4_554
C61 H12 3.5345 no . .
C61 H13B 3.2468 no . .
C61 H27 3.2597 no . .
C61 H28B 3.4623 no . .
C61 H29A 2.9413 no . .
C61 H33A 3.5464 no . 4_554
C61 H33B 3.1400 no . 4_554
C62 H12 3.4677 no . .
C62 H14B 3.0471 no . .
C62 H27 3.5608 no . .
C62 H29A 2.9539 no . .
C63 H29A 2.9729 no . .
C64 H65B 3.2077 no . 3_665
C65 H28B 3.5043 no . .
C65 H56B 3.1178 no . 3_665
C65 H64 3.3844 no . 3_665
C65 H65B 2.9616 no . 3_665
C66 H54B 3.0355 no . 4_554
C66 H68B 3.1169 no . 4_554
C66 H69B 2.9465 no . 4_554
C67 H66C 3.5786 no . 4_555
C68 H29B 3.2372 no . .
C68 H32B 3.5079 no . .
C68 H37A 3.1894 no . .
C68 H37B 3.5570 no . .
C68 H66C 3.2150 no . 4_555
C68 H77A 3.3728 no . 2_655
C69 H14B 3.5213 no . .
C69 H43 2.8300 no . 2_645
C69 H66C 3.1867 no . 4_555
C70 H29B 3.5644 no . 2_645
C70 H37B 3.5002 no . 2_645
C70 H68A 3.2455 no . 2_645
C71 H22 3.4541 no . 2_645
C71 H29B 3.3362 no . 2_645
C71 H29C 3.3428 no . 2_645
C71 H37B 3.0796 no . 2_645
C72 H17A 3.2921 no . 1_655
C72 H36A 3.3928 no . 2_645
C72 H37B 2.9894 no . 2_645
C73 H17A 3.4818 no . 1_655
C73 H53A 3.5388 no . 4_554
C73 H54B 3.5629 no . 4_554
C73 H54C 3.1917 no . 4_554
C74 H54B 3.0990 no . 4_554
C74 H54C 3.3824 no . 4_554
C75 H54B 3.5018 no . 4_554
C76 H53B 3.5822 no . 4_554
C76 H76A 3.0214 no . 3_655
C77 H68A 3.3227 no . 2_645
C77 H76A 3.4610 no . 3_655
H1 H9 3.2522 no . 2_555
H1 H20 3.3674 no . 2_545
H1 H49 3.3672 no . 1_455
H1 H50 3.2914 no . 1_455
H3 F2 2.8485 no . 4_554
H3 C9 3.5741 no . 3_555
H3 C34 3.3279 no . 4_554
H3 H9 2.8640 no . 3_555
H3 H34 3.0225 no . 4_554
H3 H35 3.5481 no . 4_554
H4 F2 3.5868 no . 4_554
H4 H20 3.3045 no . 3_565
H4 H25C 2.7255 no . 3_565
H4 H26A 3.4255 no . 3_565
H4 H33A 3.1419 no . 4_554
H4 H34 3.1119 no . 4_554
H8 C16 3.5577 no . 3_555
H8 C48 3.3957 no . 2_645
H8 C49 2.8830 no . 2_645
H8 C50 3.3904 no . 2_645
H8 H16A 3.2703 no . 3_555
H8 H16C 2.9378 no . 3_555
H8 H48 3.5615 no . 2_645
H8 H49 2.7228 no . 2_645
H8 H50 3.5564 no . 2_645
H9 F2 2.6683 no . 2_545
H9 C35 3.2881 no . 2_545
H9 H1 3.2522 no . 2_545
H9 H3 2.8640 no . 3_555
H9 H13C 3.3978 no . 3_555
H9 H26B 3.0713 no . 2_545
H9 H35 2.5335 no . 2_545
H9 H49 3.3178 no . 2_645
H10 C13 3.4485 no . 3_555
H10 C35 3.2125 no . 2_545
H10 C36 3.1839 no . 2_545
H10 H13A 3.0242 no . 3_555
H10 H13C 2.9748 no . 3_555
H10 H26B 3.2510 no . 2_545
H10 H35 2.7580 no . 2_545
H10 H36A 2.7839 no . 2_545
H10 H36B 3.0649 no . 2_545
H12 C61 3.5345 no . .
H12 C62 3.4677 no . .
H12 H61 2.9453 no . .
H12 H62 2.8026 no . .
H13A C10 3.4949 no . 3_555
H13A C16 3.4597 no . 3_555
H13A H10 3.0242 no . 3_555
H13A H16C 2.4928 no . 3_555
H13A H17A 3.4945 no . 3_555
H13A H36B 3.1041 no . 4_554
H13A H53A 3.2518 no . 2_645
H13B C36 3.5762 no . 4_554
H13B C61 3.2468 no . .
H13B H33B 3.4240 no . 4_554
H13B H36B 2.6471 no . 4_554
H13B H53A 3.1866 no . 2_645
H13B H61 2.4907 no . .
H13B H62 3.3501 no . .
H13C C10 3.4751 no . 3_555
H13C C34 3.4486 no . 4_554
H13C C35 3.1195 no . 4_554
H13C C36 3.3100 no . 4_554
H13C H9 3.3978 no . 3_555
H13C H10 2.9748 no . 3_555
H13C H33B 3.4991 no . 4_554
H13C H35 3.3380 no . 4_554
H13C H36B 2.6441 no . 4_554
H13C H61 3.3063 no . .
H14A C56 3.2679 no . 2_645
H14A H56A 2.7593 no . 2_645
H14A H56C 2.8851 no . 2_645
H14A H62 3.1488 no . .
H14A H69A 3.1321 no . .
H14B C53 3.3698 no . 2_645
H14B C62 3.0471 no . .
H14B C69 3.5213 no . .
H14B H43 3.4232 no . 2_645
H14B H53A 3.0158 no . 2_645
H14B H53C 2.8231 no . 2_645
H14B H56A 3.5504 no . 2_645
H14B H61 3.4023 no . .
H14B H62 2.2476 no . .
H14B H69A 2.7748 no . .
H14B H69C 3.4239 no . .
H14C C46 3.3956 no . 2_645
H14C C47 3.1893 no . 2_645
H14C C48 3.0716 no . 2_645
H14C C49 3.1788 no . 2_645
H14C C50 3.3559 no . 2_645
H14C C51 3.4692 no . 2_645
H14C C53 3.4166 no . 2_645
H14C H48 3.4731 no . 2_645
H14C H53A 2.9215 no . 2_645
H14C H53C 3.1521 no . 2_645
H14C H56A 3.4662 no . 2_645
H16A H8 3.2703 no . 3_555
H16A H48 3.0987 no . 4_454
H16A H49 2.9428 no . 4_454
H16B C48 3.4290 no . 4_454
H16B C57 3.5029 no . 1_455
H16B H48 2.5565 no . 4_454
H16B H49 3.5491 no . 4_454
H16B H54C 3.2483 no . 4_454
H16B H57A 3.2113 no . 1_455
H16B H57B 3.5402 no . 1_455
H16B H57C 3.1898 no . 1_455
H16B H73A 3.5981 no . 1_455
H16C C8 3.5395 no . 3_555
H16C C13 3.4642 no . 3_555
H16C C48 3.4030 no . 4_454
H16C H8 2.9378 no . 3_555
H16C H13A 2.4928 no . 3_555
H16C H48 2.7603 no . 4_454
H16C H49 3.4343 no . 4_454
H17A C36 3.5712 no . 2_545
H17A C72 3.2921 no . 1_455
H17A C73 3.4818 no . 1_455
H17A H13A 3.4945 no . 3_555
H17A H36A 2.9097 no . 2_545
H17A H36B 3.3054 no . 2_545
H17A H72A 2.9674 no . 1_455
H17A H72B 2.9837 no . 1_455
H17A H73A 2.8504 no . 1_455
H17B C50 3.3747 no . 1_455
H17B C57 3.2082 no . 1_455
H17B H50 2.7608 no . 1_455
H17B H57A 2.8623 no . 1_455
H17B H57C 2.6656 no . 1_455
H17B H72B 2.9827 no . 1_455
H17B H73A 3.0213 no . 1_455
H17C C20 3.3458 no . 2_545
H17C C21 3.4959 no . 2_545
H17C H20 2.8598 no . 2_545
H17C H21 3.1570 no . 2_545
H17C H36A 3.4746 no . 2_545
H17C H72B 3.5002 no . 1_455
H20 F2 3.0761 no . 2_555
H20 H1 3.3674 no . 2_555
H20 H4 3.3045 no . 3_565
H20 H17C 2.8598 no . 2_555
H21 F2 2.9032 no . 2_555
H21 C48 3.5828 no . 2_655
H21 C49 2.9997 no . 2_655
H21 H17C 3.1570 no . 2_555
H21 H49 2.5734 no . 2_655
H21 H72B 3.1045 no . 2_655
H22 C71 3.4541 no . 2_655
H22 H71 2.7332 no . 2_655
H22 H72B 3.4881 no . 2_655
H25A C22 3.5250 no . 3_565
H25A C28 3.3560 no . 3_565
H25A C57 3.4683 no . 1_455
H25A H28A 2.9979 no . 3_565
H25A H28C 2.8404 no . 3_565
H25A H57A 2.6922 no . 1_455
H25A H57B 3.4111 no . 1_455
H25B C20 3.4693 no . 3_565
H25B C21 3.4034 no . 3_565
H25B H25C 3.3551 no . 3_565
H25C C4 3.4256 no . 3_565
H25C C18 3.1465 no . 3_565
H25C C19 3.4565 no . 3_565
H25C C22 3.3705 no . 3_565
H25C C23 3.1053 no . 3_565
H25C C28 3.2019 no . 3_565
H25C H4 2.7255 no . 3_565
H25C H25B 3.3551 no . 3_565
H25C H25C 3.3914 no . 3_565
H25C H28A 2.5554 no . 3_565
H25C H28C 3.1348 no . 3_565
H26A H4 3.4255 no . 3_565
H26A H28A 3.1235 no . 3_565
H26A H32A 3.4801 no . 2_555
H26A H34 3.5756 no . 2_555
H26A H56C 3.4206 no . 1_455
H26B C9 3.1120 no . 2_555
H26B C10 3.2349 no . 2_555
H26B H9 3.0713 no . 2_555
H26B H10 3.2510 no . 2_555
H26C C50 3.5394 no . 1_455
H26C C56 3.5793 no . 1_455
H26C C57 3.4756 no . 1_455
H26C H50 2.7262 no . 1_455
H26C H56C 2.7340 no . 1_455
H26C H57A 2.5409 no . 1_455
H27 C61 3.2597 no . .
H27 C62 3.5608 no . .
H27 H33A 3.2941 no . 4_554
H27 H61 3.1441 no . .
H28A C25 3.1986 no . 3_565
H28A C33 3.4170 no . 4_554
H28A H25A 2.9979 no . 3_565
H28A H25C 2.5554 no . 3_565
H28A H26A 3.1235 no . 3_565
H28A H32A 3.5410 no . 4_554
H28A H33A 2.4528 no . 4_554
H28A H56B 3.2658 no . 3_665
H28B C33 3.3436 no . 4_554
H28B C56 3.4495 no . 3_665
H28B C60 3.1367 no . .
H28B C61 3.4623 no . .
H28B C65 3.5043 no . .
H28B H32A 3.4955 no . 4_554
H28B H33A 2.4862 no . 4_554
H28B H33B 3.5980 no . 4_554
H28B H56B 2.5574 no . 3_665
H28B H56C 3.5685 no . 3_665
H28B H60 2.9674 no . .
H28B H61 3.5162 no . .
H28B H65A 2.8935 no . .
H28B H65C 3.2540 no . .
H28C C25 3.4386 no . 3_565
H28C C56 3.5496 no . 3_665
H28C C57 3.3974 no . 3_665
H28C H25A 2.8404 no . 3_565
H28C H25C 3.1348 no . 3_565
H28C H56B 2.7798 no . 3_665
H28C H56C 3.5987 no . 3_665
H28C H57A 3.2366 no . 3_665
H28C H57B 2.7524 no . 3_665
H29A F42 3.3530 no . 2_655
H29A C58 2.9342 no . .
H29A C59 2.9486 no . .
H29A C60 2.9416 no . .
H29A C61 2.9413 no . .
H29A C62 2.9539 no . .
H29A C63 2.9729 no . .
H29A H44 3.2534 no . .
H29A H60 3.4934 no . .
H29A H61 3.4846 no . .
H29A H62 3.5054 no . .
H29A H65C 3.1568 no . .
H29A H68A 3.1778 no . .
H29A H68C 3.3743 no . .
H29B C68 3.2372 no . .
H29B C70 3.5644 no . 2_655
H29B C71 3.3362 no . 2_655
H29B H68A 2.8013 no . .
H29B H68C 2.7982 no . .
H29B H70 3.5624 no . 2_655
H29B H71 3.1286 no . 2_655
H29C F42 2.6137 no . 2_655
H29C C71 3.3428 no . 2_655
H29C H41 3.2862 no . 2_655
H29C H44 3.5037 no . .
H29C H65C 3.4045 no . .
H29C H70 3.4553 no . 2_655
H29C H71 2.7242 no . 2_655
H30 H68C 3.1974 no . .
H31 H62 3.2772 no . .
H31 H68C 3.4264 no . .
H32A C56 2.9917 no . 2_645
H32A H26A 3.4801 no . 2_545
H32A H28A 3.5410 no . 4_555
H32A H28B 3.4955 no . 4_555
H32A H56A 2.9481 no . 2_645
H32A H56B 3.0135 no . 2_645
H32A H56C 2.5249 no . 2_645
H32B C56 3.4824 no . 2_645
H32B C68 3.5079 no . .
H32B H56A 3.1216 no . 2_645
H32B H56B 3.3038 no . 2_645
H32B H56C 3.4508 no . 2_645
H32B H60 2.7376 no . 4_555
H32B H65A 3.2653 no . 4_555
H32B H66C 3.4151 no . 4_555
H32B H68B 3.2865 no . .
H32B H68C 2.8932 no . .
H32B H69A 3.0028 no . .
H33A C4 3.5740 no . 4_555
H33A C28 2.8741 no . 4_555
H33A C60 3.5812 no . 4_555
H33A C61 3.5464 no . 4_555
H33A H4 3.1419 no . 4_555
H33A H27 3.2941 no . 4_555
H33A H28A 2.4528 no . 4_555
H33A H28B 2.4862 no . 4_555
H33A H60 3.0619 no . 4_555
H33A H61 2.9906 no . 4_555
H33B C60 3.2013 no . 4_555
H33B C61 3.1400 no . 4_555
H33B H13B 3.4240 no . 4_555
H33B H13C 3.4991 no . 4_555
H33B H28B 3.5980 no . 4_555
H33B H60 2.6124 no . 4_555
H33B H61 2.4883 no . 4_555
H34 C3 3.5686 no . 4_555
H34 H3 3.0225 no . 4_555
H34 H4 3.1119 no . 4_555
H34 H26A 3.5756 no . 2_545
H35 C9 3.1757 no . 2_555
H35 C10 3.2968 no . 2_555
H35 H3 3.5481 no . 4_555
H35 H9 2.5335 no . 2_555
H35 H10 2.7580 no . 2_555
H35 H13C 3.3380 no . 4_555
H36A C72 3.3928 no . 2_655
H36A H10 2.7839 no . 2_555
H36A H17A 2.9097 no . 2_555
H36A H17C 3.4746 no . 2_555
H36A H72A 2.4563 no . 2_655
H36A H72B 3.5643 no . 2_655
H36B C13 2.9575 no . 4_555
H36B H10 3.0649 no . 2_555
H36B H13A 3.1041 no . 4_555
H36B H13B 2.6471 no . 4_555
H36B H13C 2.6441 no . 4_555
H36B H17A 3.3054 no . 2_555
H36B H72A 2.6787 no . 2_655
H37A C68 3.1894 no . .
H37A H60 3.5861 no . 4_555
H37A H68A 3.3912 no . .
H37A H68B 3.0909 no . .
H37A H68C 2.6081 no . .
H37A H72A 3.2159 no . 2_655
H37A H77B 3.3358 no . 2_655
H37B C68 3.5570 no . .
H37B C70 3.5002 no . 2_655
H37B C71 3.0796 no . 2_655
H37B C72 2.9894 no . 2_655
H37B H68A 3.3763 no . .
H37B H68C 2.9811 no . .
H37B H71 3.4221 no . 2_655
H37B H72A 2.1899 no . 2_655
H37B H72B 3.5545 no . 2_655
H37B H77B 3.2994 no . 2_655
H41 H29C 3.2862 no . 2_645
H41 H44 2.9837 no . 2_645
H41 H66B 2.9649 no . 4_555
H43 C69 2.8300 no . 2_655
H43 H14B 3.4232 no . 2_655
H43 H69A 2.7384 no . 2_655
H43 H69B 2.8142 no . 2_655
H43 H69C 2.4637 no . 2_655
H44 F42 2.2046 no . 2_655
H44 H29A 3.2534 no . .
H44 H29C 3.5037 no . .
H44 H41 2.9837 no . 2_655
H44 H65B 3.3354 no . 3_665
H44 H69B 3.4520 no . 2_655
H44 H69C 3.5246 no . 2_655
H44 H70 2.9172 no . 2_655
H48 C16 2.9646 no . 4_655
H48 H8 3.5615 no . 2_655
H48 H14C 3.4731 no . 2_655
H48 H16A 3.0987 no . 4_655
H48 H16B 2.5565 no . 4_655
H48 H16C 2.7603 no . 4_655
H49 F2 2.4243 no . 1_655
H49 C8 3.5121 no . 2_655
H49 C16 3.4889 no . 4_655
H49 C21 3.4781 no . 2_645
H49 H1 3.3672 no . 1_655
H49 H8 2.7228 no . 2_655
H49 H9 3.3178 no . 2_655
H49 H16A 2.9428 no . 4_655
H49 H16B 3.5491 no . 4_655
H49 H16C 3.4343 no . 4_655
H49 H21 2.5734 no . 2_645
H50 F2 3.3016 no . 1_655
H50 H1 3.2914 no . 1_655
H50 H8 3.5564 no . 2_655
H50 H17B 2.7608 no . 1_655
H50 H26C 2.7262 no . 1_655
H53A C14 3.3961 no . 2_655
H53A C73 3.5388 no . 4_555
H53A H13A 3.2518 no . 2_655
H53A H13B 3.1866 no . 2_655
H53A H14B 3.0158 no . 2_655
H53A H14C 2.9215 no . 2_655
H53A H73A 3.2616 no . 4_555
H53A H73B 2.9391 no . 4_555
H53B C76 3.5822 no . 4_555
H53B H73B 2.9645 no . 4_555
H53B H76A 2.7478 no . 4_555
H53B H76B 3.1188 no . 2_655
H53B H77A 3.0220 no . 2_655
H53C C14 3.4328 no . 2_655
H53C H14B 2.8231 no . 2_655
H53C H14C 3.1521 no . 2_655
H53C H69C 3.3460 no . 2_655
H53C H76B 3.4176 no . 2_655
H53C H77A 3.5205 no . 2_655
H54A H57B 2.9447 no . 4_555
H54A H66B 3.3178 no . 4_555
H54B C66 3.0355 no . 4_555
H54B C73 3.5629 no . 4_555
H54B C74 3.0990 no . 4_555
H54B C75 3.5018 no . 4_555
H54B H57B 3.3202 no . 4_555
H54B H57C 3.5245 no . 4_555
H54B H66A 2.5319 no . 4_555
H54B H66B 2.6633 no . 4_555
H54B H73A 3.2959 no . 4_555
H54B H74 3.0877 no . 4_555
H54C C57 3.3095 no . 4_555
H54C C73 3.1917 no . 4_555
H54C C74 3.3824 no . 4_555
H54C H16B 3.2483 no . 4_655
H54C H57B 2.8874 no . 4_555
H54C H57C 2.8330 no . 4_555
H54C H73A 2.5381 no . 4_555
H54C H73B 3.2927 no . 4_555
H54C H74 3.3866 no . 4_555
H55 H65B 3.5399 no . 3_665
H56A C14 3.4241 no . 2_655
H56A C32 3.5039 no . 2_655
H56A H14A 2.7593 no . 2_655
H56A H14B 3.5504 no . 2_655
H56A H14C 3.4662 no . 2_655
H56A H32A 2.9481 no . 2_655
H56A H32B 3.1216 no . 2_655
H56A H65A 2.9776 no . 3_665
H56A H65B 3.5730 no . 3_665
H56A H69A 3.1700 no . 2_655
H56B C28 3.0205 no . 3_665
H56B C32 3.5976 no . 2_655
H56B C65 3.1178 no . 3_665
H56B H28A 3.2658 no . 3_665
H56B H28B 2.5574 no . 3_665
H56B H28C 2.7798 no . 3_665
H56B H32A 3.0135 no . 2_655
H56B H32B 3.3038 no . 2_655
H56B H65A 2.4148 no . 3_665
H56B H65B 3.3352 no . 3_665
H56B H65C 3.1659 no . 3_665
H56C C26 3.4949 no . 1_655
H56C C32 3.4027 no . 2_655
H56C H14A 2.8851 no . 2_655
H56C H26A 3.4206 no . 1_655
H56C H26C 2.7340 no . 1_655
H56C H28B 3.5685 no . 3_665
H56C H28C 3.5987 no . 3_665
H56C H32A 2.5249 no . 2_655
H56C H32B 3.4508 no . 2_655
H57A C25 3.5829 no . 1_655
H57A C26 3.4506 no . 1_655
H57A H16B 3.2113 no . 1_655
H57A H17B 2.8623 no . 1_655
H57A H25A 2.6922 no . 1_655
H57A H26C 2.5409 no . 1_655
H57A H28C 3.2366 no . 3_665
H57B C54 3.2256 no . 4_554
H57B H16B 3.5402 no . 1_655
H57B H25A 3.4111 no . 1_655
H57B H28C 2.7524 no . 3_665
H57B H54A 2.9447 no . 4_554
H57B H54B 3.3202 no . 4_554
H57B H54C 2.8874 no . 4_554
H57C C17 3.5237 no . 1_655
H57C C54 3.5057 no . 4_554
H57C H16B 3.1898 no . 1_655
H57C H17B 2.6656 no . 1_655
H57C H54B 3.5245 no . 4_554
H57C H54C 2.8330 no . 4_554
H60 C32 3.3914 no . 4_554
H60 C33 3.1502 no . 4_554
H60 H28B 2.9674 no . .
H60 H29A 3.4934 no . .
H60 H32B 2.7376 no . 4_554
H60 H33A 3.0619 no . 4_554
H60 H33B 2.6124 no . 4_554
H60 H37A 3.5861 no . 4_554
H60 H68B 3.5706 no . 4_554
H61 C12 3.4751 no . .
H61 C13 3.1824 no . .
H61 C33 3.1843 no . 4_554
H61 H12 2.9453 no . .
H61 H13B 2.4907 no . .
H61 H13C 3.3063 no . .
H61 H14B 3.4023 no . .
H61 H27 3.1441 no . .
H61 H28B 3.5162 no . .
H61 H29A 3.4846 no . .
H61 H33A 2.9906 no . 4_554
H61 H33B 2.4883 no . 4_554
H62 C12 3.3110 no . .
H62 C14 2.9716 no . .
H62 H12 2.8026 no . .
H62 H13B 3.3501 no . .
H62 H14A 3.1488 no . .
H62 H14B 2.2476 no . .
H62 H29A 3.5054 no . .
H62 H31 3.2772 no . .
H64 C65 3.3844 no . 3_665
H64 H65B 2.5760 no . 3_665
H64 H65C 3.3596 no . 3_665
H65A C56 3.1143 no . 3_665
H65A H28B 2.8935 no . .
H65A H32B 3.2653 no . 4_554
H65A H56A 2.9776 no . 3_665
H65A H56B 2.4148 no . 3_665
H65A H69B 3.4966 no . 4_554
H65B F42 3.5945 no . 4_554
H65B C44 3.5043 no . 3_665
H65B C64 3.2077 no . 3_665
H65B C65 2.9616 no . 3_665
H65B H44 3.3354 no . 3_665
H65B H55 3.5399 no . 3_665
H65B H56A 3.5730 no . 3_665
H65B H56B 3.3352 no . 3_665
H65B H64 2.5760 no . 3_665
H65B H65B 2.4854 no . 3_665
H65B H65C 2.8776 no . 3_665
H65B H69B 3.4767 no . 4_554
H65C F42 2.6324 no . 2_655
H65C H28B 3.2540 no . .
H65C H29A 3.1568 no . .
H65C H29C 3.4045 no . .
H65C H56B 3.1659 no . 3_665
H65C H64 3.3596 no . 3_665
H65C H65B 2.8776 no . 3_665
H65C H66B 3.4154 no . 3_665
H66A C54 3.4866 no . 4_554
H66A H54B 2.5319 no . 4_554
H66A H68B 3.1766 no . 4_554
H66B F41 3.3667 no . 4_554
H66B F42 2.6073 no . 4_554
H66B C54 3.4034 no . 4_554
H66B H41 2.9649 no . 4_554
H66B H54A 3.3178 no . 4_554
H66B H54B 2.6633 no . 4_554
H66B H65C 3.4154 no . 3_665
H66B H68B 3.4431 no . 4_554
H66B H69B 2.6529 no . 4_554
H66C C67 3.5786 no . 4_554
H66C C68 3.2150 no . 4_554
H66C C69 3.1867 no . 4_554
H66C H32B 3.4151 no . 4_554
H66C H68B 2.3424 no . 4_554
H66C H69A 3.4172 no . 4_554
H66C H69B 2.3778 no . 4_554
H68A C29 3.4032 no . .
H68A C70 3.2455 no . 2_655
H68A C77 3.3227 no . 2_655
H68A H29A 3.1778 no . .
H68A H29B 2.8013 no . .
H68A H37A 3.3912 no . .
H68A H37B 3.3763 no . .
H68A H70 3.1250 no . 2_655
H68A H77A 2.7611 no . 2_655
H68A H77B 3.4688 no . 2_655
H68B C66 3.1169 no . 4_555
H68B H32B 3.2865 no . .
H68B H37A 3.0909 no . .
H68B H60 3.5706 no . 4_555
H68B H66A 3.1766 no . 4_555
H68B H66B 3.4431 no . 4_555
H68B H66C 2.3424 no . 4_555
H68B H77A 3.0928 no . 2_655
H68C C29 3.5198 no . .
H68C C30 2.7945 no . .
H68C C31 2.9839 no . .
H68C C32 3.4262 no . .
H68C C37 2.9645 no . .
H68C H29A 3.3743 no . .
H68C H29B 2.7982 no . .
H68C H30 3.1974 no . .
H68C H31 3.4264 no . .
H68C H32B 2.8932 no . .
H68C H37A 2.6081 no . .
H68C H37B 2.9811 no . .
H69A C14 3.4016 no . .
H69A H14A 3.1321 no . .
H69A H14B 2.7748 no . .
H69A H32B 3.0028 no . .
H69A H43 2.7384 no . 2_645
H69A H56A 3.1700 no . 2_645
H69A H66C 3.4172 no . 4_555
H69B C43 3.5244 no . 2_645
H69B C66 2.9465 no . 4_555
H69B H43 2.8142 no . 2_645
H69B H44 3.4520 no . 2_645
H69B H65A 3.4966 no . 4_555
H69B H65B 3.4767 no . 4_555
H69B H66B 2.6529 no . 4_555
H69B H66C 2.3778 no . 4_555
H69C C43 3.2638 no . 2_645
H69C H14B 3.4239 no . .
H69C H43 2.4637 no . 2_645
H69C H44 3.5246 no . 2_645
H69C H53C 3.3460 no . 2_645
H70 C44 3.4778 no . 2_645
H70 H29B 3.5624 no . 2_645
H70 H29C 3.4553 no . 2_645
H70 H44 2.9172 no . 2_645
H70 H68A 3.1250 no . 2_645
H71 C22 3.3902 no . 2_645
H71 C29 3.3703 no . 2_645
H71 H22 2.7332 no . 2_645
H71 H29B 3.1286 no . 2_645
H71 H29C 2.7242 no . 2_645
H71 H37B 3.4221 no . 2_645
H72A C36 2.7990 no . 2_645
H72A C37 2.8455 no . 2_645
H72A H17A 2.9674 no . 1_655
H72A H36A 2.4563 no . 2_645
H72A H36B 2.6787 no . 2_645
H72A H37A 3.2159 no . 2_645
H72A H37B 2.1899 no . 2_645
H72B C17 3.3291 no . 1_655
H72B C21 3.4903 no . 2_645
H72B H17A 2.9837 no . 1_655
H72B H17B 2.9827 no . 1_655
H72B H17C 3.5002 no . 1_655
H72B H21 3.1045 no . 2_645
H72B H22 3.4881 no . 2_645
H72B H36A 3.5643 no . 2_645
H72B H37B 3.5545 no . 2_645
H73A C17 3.3857 no . 1_655
H73A C54 3.3292 no . 4_554
H73A H16B 3.5981 no . 1_655
H73A H17A 2.8504 no . 1_655
H73A H17B 3.0213 no . 1_655
H73A H53A 3.2616 no . 4_554
H73A H54B 3.2959 no . 4_554
H73A H54C 2.5381 no . 4_554
H73B C53 3.3954 no . 4_554
H73B H53A 2.9391 no . 4_554
H73B H53B 2.9645 no . 4_554
H73B H54C 3.2927 no . 4_554
H74 H54B 3.0877 no . 4_554
H74 H54C 3.3866 no . 4_554
H76A C76 3.0214 no . 3_655
H76A C77 3.4610 no . 3_655
H76A H53B 2.7478 no . 4_554
H76A H76A 2.4159 no . 3_655
H76A H76B 2.9203 no . 3_655
H76A H77A 3.1450 no . 3_655
H76A H77B 3.5521 no . 3_655
H76B H53B 3.1188 no . 2_645
H76B H53C 3.4176 no . 2_645
H76B H76A 2.9203 no . 3_655
H77A C68 3.3728 no . 2_645
H77A H53B 3.0220 no . 2_645
H77A H53C 3.5205 no . 2_645
H77A H68A 2.7611 no . 2_645
H77A H68B 3.0928 no . 2_645
H77A H76A 3.1450 no . 3_655
H77B H37A 3.3358 no . 2_645
H77B H37B 3.2994 no . 2_645
H77B H68A 3.4688 no . 2_645
H77B H76A 3.5521 no . 3_655

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

#==============================================================================
# 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
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 1000754'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_9


_chemical_formula_sum            'C17 H31 F2 Ir N2 O'
_chemical_formula_moiety         'C17 H31 F2 Ir N2 O'
_chemical_formula_weight         509.66
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.8551(9)
_cell_length_b                   16.1164(16)
_cell_length_c                   24.342(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     3866.1(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12787
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      25.35
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2000.00
_exptl_absorpt_coefficient_mu    6.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_T_max  0.870

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

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            25427
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_theta_min         2.563
_diffrn_reflns_theta_max         25.329
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_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             6930
_reflns_number_gt                6584
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0194
_refine_ls_wR_factor_ref         0.0432
_refine_ls_wR_factor_gt          0.0428
_refine_ls_number_restraints     12
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         6930
_refine_ls_number_parameters     447
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0217P)²+0.0000P] 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          0.050
_refine_diff_density_max         0.90
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 2745 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(5)

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)
;
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)
;

#==============================================================================
# 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 0.29685(2) 0.19227(2) 0.37245(2) 0.01409(6) Uani 1 4 d . . .
Ir31 Ir -0.25595(2) 0.16654(2) 0.11811(2) 0.01251(6) Uani 1 4 d . . .
F1 F 0.3374(5) 0.1507(3) 0.29395(18) 0.0497(13) Uani 1 4 d . . .
F2 F 0.5757(4) 0.1289(3) 0.26804(16) 0.0301(10) Uani 1 4 d . . .
F31 F -0.2392(5) 0.1492(3) 0.20260(16) 0.0396(10) Uani 1 4 d . . .
F32 F -0.0647(4) 0.0397(3) 0.23477(17) 0.0278(9) Uani 1 4 d . . .
O1 O 0.7079(5) -0.0231(3) 0.2911(2) 0.0330(12) Uani 1 4 d . . .
O31 O 0.1496(5) 0.0893(3) 0.23113(19) 0.0207(10) Uani 1 4 d . . .
N2 N 0.0212(5) 0.1047(3) 0.3746(2) 0.0177(11) Uani 1 4 d . . .
N5 N -0.0019(5) 0.2280(3) 0.3411(2) 0.0169(12) Uani 1 4 d . . .
N32 N -0.4948(5) 0.2776(3) 0.1496(2) 0.0163(11) Uani 1 4 d . . .
N35 N -0.5696(5) 0.1556(3) 0.1301(2) 0.0157(11) Uani 1 4 d . . .
C1 C 0.0935(6) 0.1740(4) 0.3611(2) 0.0165(14) Uani 1 4 d . . .
C3 C -0.1147(6) 0.1153(4) 0.3629(3) 0.0224(15) Uani 1 4 d . . .
C4 C -0.1307(6) 0.1921(4) 0.3417(3) 0.0229(14) Uani 1 4 d . . .
C6 C 0.0841(6) 0.0271(4) 0.3947(3) 0.0173(14) Uani 1 4 d . . .
C7 C 0.0216(8) 0.0004(5) 0.4486(3) 0.0326(18) Uani 1 4 d . . .
C8 C 0.0691(8) -0.0400(4) 0.3506(3) 0.0275(17) Uani 1 4 d . . .
C9 C 0.0313(7) 0.3094(4) 0.3171(3) 0.0211(14) Uani 1 4 d . . .
C10 C -0.0673(8) 0.3755(4) 0.3386(3) 0.0306(18) Uani 1 4 d . . .
C11 C 0.0287(7) 0.3045(5) 0.2543(3) 0.0279(16) Uani 1 4 d . . .
C21 C 0.2711(7) 0.1952(4) 0.4579(2) 0.0229(14) Uani 1 4 d . . .
C22 C 0.2548(8) 0.2767(4) 0.4357(3) 0.0265(15) Uani 1 4 d . . .
C23 C 0.3568(8) 0.3455(5) 0.4386(4) 0.041(2) Uani 1 4 d . . .
C24 C 0.5018(8) 0.3156(5) 0.4240(3) 0.0350(18) Uani 1 4 d . . .
C25 C 0.5005(6) 0.2470(4) 0.3818(3) 0.0243(15) Uani 1 4 d . . .
C26 C 0.5060(6) 0.1630(4) 0.3957(3) 0.0221(15) Uani 1 4 d . . .
C27 C 0.5073(7) 0.1297(4) 0.4536(3) 0.0277(16) Uani 1 4 d . . .
C28 C 0.3965(7) 0.1683(5) 0.4906(3) 0.0310(17) Uani 1 4 d . . .
C31 C -0.4535(6) 0.2015(4) 0.1315(3) 0.0150(13) Uani 1 4 d . . .
C33 C -0.6330(7) 0.2788(4) 0.1601(3) 0.0209(14) Uani 1 4 d . . .
C34 C -0.6797(6) 0.2015(4) 0.1485(3) 0.0220(14) Uani 1 4 d . . .
C36 C -0.4014(7) 0.3481(4) 0.1604(3) 0.0188(14) Uani 1 4 d . . .
C37 C -0.4415(7) 0.4230(4) 0.1265(3) 0.0238(15) Uani 1 4 d . . .
C38 C -0.3985(7) 0.3664(4) 0.2221(3) 0.0245(15) Uani 1 4 d . . .
C39 C -0.5743(6) 0.0653(3) 0.1170(3) 0.0192(14) Uani 1 4 d . . .
C40 C -0.7021(7) 0.0456(4) 0.0844(3) 0.0240(15) Uani 1 4 d . . .
C41 C -0.5648(8) 0.0138(4) 0.1692(3) 0.0302(17) Uani 1 4 d . . .
C51 C -0.2427(7) 0.2250(3) 0.0408(2) 0.0168(12) Uani 1 4 d . . .
C52 C -0.2913(7) 0.1423(4) 0.0343(2) 0.0163(13) Uani 1 4 d . . .
C53 C -0.2053(7) 0.0710(4) 0.0132(3) 0.0249(15) Uani 1 4 d . . .
C54 C -0.0675(7) 0.0623(4) 0.0427(3) 0.0235(16) Uani 1 4 d . . .
C55 C -0.0697(6) 0.0950(4) 0.1011(3) 0.0191(15) Uani 1 4 d . . .
C56 C -0.0358(6) 0.1772(4) 0.1138(3) 0.0190(14) Uani 1 4 d . . .
C57 C 0.0047(7) 0.2430(4) 0.0725(3) 0.0248(15) Uani 1 4 d . . .
C58 C -0.0972(6) 0.2506(4) 0.0250(3) 0.0187(14) Uani 1 4 d . . .
H1A H 0.655(7) 0.028(3) 0.286(3) 0.04(2) Uiso 1 4 d . . .
H1B H 0.794(6) -0.013(7) 0.272(4) 0.11(4) Uiso 1 4 d . . .
H1 H 0.494(13) 0.121(9) 0.266(6) 0.19(8) Uiso 1 4 d . . .
H3 H -0.18463 0.07572 0.36866 0.0269 Uiso 1 4 calc R . .
H4 H -0.21304 0.21665 0.32954 0.0274 Uiso 1 4 calc R . .
H6 H 0.18304 0.03753 0.40074 0.0207 Uiso 1 4 calc R . .
H7A H -0.07502 -0.01141 0.44315 0.0391 Uiso 1 4 calc R . .
H7B H 0.03178 0.04498 0.4757 0.0391 Uiso 1 4 calc R . .
H7C H 0.0675 -0.04963 0.46194 0.0391 Uiso 1 4 calc R . .
H8A H 0.11248 -0.02134 0.31656 0.0330 Uiso 1 4 calc R . .
H8B H -0.02742 -0.05044 0.34382 0.0330 Uiso 1 4 calc R . .
H8C H 0.11263 -0.09124 0.36325 0.0330 Uiso 1 4 calc R . .
H9 H 0.12515 0.32494 0.32887 0.0253 Uiso 1 4 calc R . .
H10A H -0.06432 0.37651 0.37887 0.0367 Uiso 1 4 calc R . .
H10B H -0.15959 0.36231 0.32647 0.0367 Uiso 1 4 calc R . .
H10C H -0.04098 0.43005 0.32431 0.0367 Uiso 1 4 calc R . .
H11A H -0.06318 0.29056 0.242 0.0335 Uiso 1 4 calc R . .
H11B H 0.09215 0.26161 0.24193 0.0335 Uiso 1 4 calc R . .
H11C H 0.05542 0.35822 0.23887 0.0335 Uiso 1 4 calc R . .
H21 H 0.20087 0.15578 0.45212 0.0274 Uiso 1 4 calc R . .
H22 H 0.1718 0.28823 0.41737 0.0318 Uiso 1 4 calc R . .
H23A H 0.35701 0.36906 0.47615 0.0495 Uiso 1 4 calc R . .
H23B H 0.32994 0.39017 0.41283 0.0495 Uiso 1 4 calc R . .
H24A H 0.55502 0.36302 0.40969 0.0419 Uiso 1 4 calc R . .
H24B H 0.54715 0.29545 0.45779 0.0419 Uiso 1 4 calc R . .
H25 H 0.49559 0.26168 0.34402 0.0291 Uiso 1 4 calc R . .
H26 H 0.50926 0.12388 0.36654 0.0265 Uiso 1 4 calc R . .
H27A H 0.59732 0.1407 0.47018 0.0332 Uiso 1 4 calc R . .
H27B H 0.49433 0.06883 0.45246 0.0332 Uiso 1 4 calc R . .
H28A H 0.36899 0.12729 0.51876 0.0373 Uiso 1 4 calc R . .
H28B H 0.4346 0.21713 0.50989 0.0373 Uiso 1 4 calc R . .
H31 H -0.122(15) 0.076(9) 0.228(6) 0.16(7) Uiso 1 4 d . . .
H31A H 0.072(9) 0.052(7) 0.227(6) 0.15(6) Uiso 1 4 d . . .
H31B H 0.226(14) 0.097(15) 0.256(7) 0.31(12) Uiso 1 4 d . . .
H33 H -0.68483 0.32458 0.17297 0.0250 Uiso 1 4 calc R . .
H34 H -0.77044 0.18252 0.15218 0.0264 Uiso 1 4 calc R . .
H36 H -0.30806 0.33092 0.14897 0.0226 Uiso 1 4 calc R . .
H37A H -0.53389 0.43995 0.13619 0.0286 Uiso 1 4 calc R . .
H37B H -0.43785 0.40873 0.08738 0.0286 Uiso 1 4 calc R . .
H37C H -0.37856 0.46871 0.13395 0.0286 Uiso 1 4 calc R . .
H38A H -0.3698 0.31657 0.24201 0.0294 Uiso 1 4 calc R . .
H38B H -0.4893 0.3828 0.23432 0.0294 Uiso 1 4 calc R . .
H38C H -0.33437 0.41158 0.22937 0.0294 Uiso 1 4 calc R . .
H39 H -0.49406 0.05182 0.09351 0.0230 Uiso 1 4 calc R . .
H40A H -0.71194 0.08556 0.05435 0.0288 Uiso 1 4 calc R . .
H40B H -0.78134 0.04904 0.10865 0.0288 Uiso 1 4 calc R . .
H40C H -0.69539 -0.01062 0.06926 0.0288 Uiso 1 4 calc R . .
H41A H -0.64389 0.02489 0.19241 0.0363 Uiso 1 4 calc R . .
H41B H -0.48181 0.02843 0.18911 0.0363 Uiso 1 4 calc R . .
H41C H -0.56252 -0.04528 0.15957 0.0363 Uiso 1 4 calc R . .
H51 H -0.30209 0.26586 0.05546 0.0202 Uiso 1 4 calc R . .
H52 H -0.38311 0.13121 0.04364 0.0195 Uiso 1 4 calc R . .
H53A H -0.18879 0.07904 -0.02652 0.0299 Uiso 1 4 calc R . .
H53B H -0.25674 0.01866 0.01772 0.0299 Uiso 1 4 calc R . .
H54A H -0.04125 0.00302 0.04335 0.0281 Uiso 1 4 calc R . .
H54B H 0.00229 0.0928 0.02158 0.0281 Uiso 1 4 calc R . .
H55 H -0.09487 0.05855 0.13004 0.0229 Uiso 1 4 calc R . .
H56 H -0.03845 0.19299 0.15133 0.0228 Uiso 1 4 calc R . .
H57A H 0.09517 0.22925 0.05738 0.0298 Uiso 1 4 calc R . .
H57B H 0.0118 0.29717 0.09145 0.0298 Uiso 1 4 calc R . .
H58A H -0.06614 0.21528 -0.0058 0.0225 Uiso 1 4 calc R . .
H58B H -0.09819 0.30874 0.012 0.0225 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'SIR2002 (Burla, et al., 2003)'
_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 F1 2.064(5) yes . .
Ir1 C1 2.045(6) yes . .
Ir1 C21 2.096(6) yes . .
Ir1 C22 2.095(6) yes . .
Ir1 C25 2.204(6) yes . .
Ir1 C26 2.189(6) yes . .
Ir31 F31 2.082(4) yes . .
Ir31 C31 2.053(6) yes . .
Ir31 C51 2.108(5) yes . .
Ir31 C52 2.107(6) yes . .
Ir31 C55 2.207(6) yes . .
Ir31 C56 2.179(6) yes . .
N2 C1 1.366(8) yes . .
N2 C3 1.381(8) yes . .
N2 C6 1.478(8) yes . .
N5 C1 1.370(8) yes . .
N5 C4 1.396(8) yes . .
N5 C9 1.473(8) yes . .
N32 C31 1.366(8) yes . .
N32 C33 1.387(8) yes . .
N32 C36 1.485(8) yes . .
N35 C31 1.362(7) yes . .
N35 C34 1.388(8) yes . .
N35 C39 1.490(7) yes . .
C3 C4 1.349(9) yes . .
C6 C7 1.513(10) yes . .
C6 C8 1.531(9) yes . .
C9 C10 1.534(10) yes . .
C9 C11 1.530(9) yes . .
C21 C22 1.430(9) yes . .
C21 C28 1.532(9) yes . .
C22 C23 1.499(10) yes . .
C23 C24 1.549(11) yes . .
C24 C25 1.510(10) yes . .
C25 C26 1.398(9) yes . .
C26 C27 1.509(10) yes . .
C27 C28 1.546(10) yes . .
C33 C34 1.357(9) yes . .
C36 C37 1.514(9) yes . .
C36 C38 1.530(9) yes . .
C39 C40 1.523(9) yes . .
C39 C41 1.520(10) yes . .
C51 C52 1.425(8) yes . .
C51 C58 1.541(9) yes . .
C52 C53 1.518(9) yes . .
C53 C54 1.542(10) yes . .
C54 C55 1.515(10) yes . .
C55 C56 1.401(9) yes . .
C56 C57 1.514(9) yes . .
C57 C58 1.535(9) yes . .
F2 H1 0.82(13) no . .
F32 H31 0.83(14) no . .
F32 H31A 1.37(9) no . .
O1 H1A 0.98(5) no . .
O1 H1B 0.98(7) no . .
O31 H31A 0.98(10) no . .
O31 H31B 0.98(15) no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C6 H6 1.000 no . .
C7 H7A 0.980 no . .
C7 H7B 0.980 no . .
C7 H7C 0.980 no . .
C8 H8A 0.980 no . .
C8 H8B 0.980 no . .
C8 H8C 0.980 no . .
C9 H9 1.000 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 . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23A 0.990 no . .
C23 H23B 0.990 no . .
C24 H24A 0.990 no . .
C24 H24B 0.990 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C27 H27A 0.990 no . .
C27 H27B 0.990 no . .
C28 H28A 0.990 no . .
C28 H28B 0.990 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C36 H36 1.000 no . .
C37 H37A 0.980 no . .
C37 H37B 0.980 no . .
C37 H37C 0.980 no . .
C38 H38A 0.980 no . .
C38 H38B 0.980 no . .
C38 H38C 0.980 no . .
C39 H39 1.000 no . .
C40 H40A 0.980 no . .
C40 H40B 0.980 no . .
C40 H40C 0.980 no . .
C41 H41A 0.980 no . .
C41 H41B 0.980 no . .
C41 H41C 0.980 no . .
C51 H51 0.950 no . .
C52 H52 0.950 no . .
C53 H53A 0.990 no . .
C53 H53B 0.990 no . .
C54 H54A 0.990 no . .
C54 H54B 0.990 no . .
C55 H55 0.950 no . .
C56 H56 0.950 no . .
C57 H57A 0.990 no . .
C57 H57B 0.990 no . .
C58 H58A 0.990 no . .
C58 H58B 0.990 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
F1 Ir1 C1 91.0(2) yes . . .
F1 Ir1 C21 161.7(2) yes . . .
F1 Ir1 C22 158.3(2) yes . . .
F1 Ir1 C25 92.8(2) yes . . .
F1 Ir1 C26 89.3(2) yes . . .
C1 Ir1 C21 91.1(2) yes . . .
C1 Ir1 C22 89.9(3) yes . . .
C1 Ir1 C25 164.6(2) yes . . .
C1 Ir1 C26 158.0(2) yes . . .
C21 Ir1 C22 39.9(2) yes . . .
C21 Ir1 C25 89.9(3) yes . . .
C21 Ir1 C26 82.1(3) yes . . .
C22 Ir1 C25 81.0(3) yes . . .
C22 Ir1 C26 97.8(3) yes . . .
C25 Ir1 C26 37.1(2) yes . . .
F31 Ir31 C31 87.5(2) yes . . .
F31 Ir31 C51 159.46(19) yes . . .
F31 Ir31 C52 160.94(19) yes . . .
F31 Ir31 C55 92.8(2) yes . . .
F31 Ir31 C56 88.8(2) yes . . .
C31 Ir31 C51 94.4(2) yes . . .
C31 Ir31 C52 92.7(2) yes . . .
C31 Ir31 C55 164.2(2) yes . . .
C31 Ir31 C56 158.5(2) yes . . .
C51 Ir31 C52 39.5(2) yes . . .
C51 Ir31 C55 90.8(2) yes . . .
C51 Ir31 C56 81.9(3) yes . . .
C52 Ir31 C55 81.9(2) yes . . .
C52 Ir31 C56 97.6(2) yes . . .
C55 Ir31 C56 37.2(2) yes . . .
C1 N2 C3 110.7(5) yes . . .
C1 N2 C6 123.6(5) yes . . .
C3 N2 C6 125.5(5) yes . . .
C1 N5 C4 110.9(5) yes . . .
C1 N5 C9 123.6(5) yes . . .
C4 N5 C9 125.2(5) yes . . .
C31 N32 C33 111.4(5) yes . . .
C31 N32 C36 124.0(5) yes . . .
C33 N32 C36 124.5(5) yes . . .
C31 N35 C34 111.0(5) yes . . .
C31 N35 C39 124.2(5) yes . . .
C34 N35 C39 124.4(5) yes . . .
Ir1 C1 N2 126.6(4) yes . . .
Ir1 C1 N5 129.0(4) yes . . .
N2 C1 N5 104.3(5) yes . . .
N2 C3 C4 107.9(5) yes . . .
N5 C4 C3 106.2(5) yes . . .
N2 C6 C7 110.9(5) yes . . .
N2 C6 C8 109.0(5) yes . . .
C7 C6 C8 111.5(5) yes . . .
N5 C9 C10 110.0(5) yes . . .
N5 C9 C11 110.3(5) yes . . .
C10 C9 C11 111.5(6) yes . . .
Ir1 C21 C22 70.0(3) yes . . .
Ir1 C21 C28 114.3(4) yes . . .
C22 C21 C28 123.2(6) yes . . .
Ir1 C22 C21 70.1(3) yes . . .
Ir1 C22 C23 112.5(5) yes . . .
C21 C22 C23 125.9(7) yes . . .
C22 C23 C24 112.2(6) yes . . .
C23 C24 C25 112.0(6) yes . . .
Ir1 C25 C24 111.8(4) yes . . .
Ir1 C25 C26 70.9(4) yes . . .
C24 C25 C26 122.9(7) yes . . .
Ir1 C26 C25 72.0(4) yes . . .
Ir1 C26 C27 109.0(4) yes . . .
C25 C26 C27 124.9(6) yes . . .
C26 C27 C28 113.3(6) yes . . .
C21 C28 C27 112.4(5) yes . . .
Ir31 C31 N32 125.4(4) yes . . .
Ir31 C31 N35 130.0(4) yes . . .
N32 C31 N35 104.2(5) yes . . .
N32 C33 C34 106.4(5) yes . . .
N35 C34 C33 107.0(5) yes . . .
N32 C36 C37 110.6(5) yes . . .
N32 C36 C38 109.4(5) yes . . .
C37 C36 C38 112.7(5) yes . . .
N35 C39 C40 110.0(5) yes . . .
N35 C39 C41 110.7(5) yes . . .
C40 C39 C41 111.8(5) yes . . .
Ir31 C51 C52 70.2(3) yes . . .
Ir31 C51 C58 113.6(4) yes . . .
C52 C51 C58 122.3(5) yes . . .
Ir31 C52 C51 70.3(3) yes . . .
Ir31 C52 C53 112.0(4) yes . . .
C51 C52 C53 124.0(6) yes . . .
C52 C53 C54 113.8(5) yes . . .
C53 C54 C55 113.1(6) yes . . .
Ir31 C55 C54 111.7(4) yes . . .
Ir31 C55 C56 70.3(3) yes . . .
C54 C55 C56 122.1(6) yes . . .
Ir31 C56 C55 72.5(3) yes . . .
Ir31 C56 C57 110.5(4) yes . . .
C55 C56 C57 125.4(6) yes . . .
C56 C57 C58 112.5(5) yes . . .
C51 C58 C57 113.5(5) yes . . .
H31 F32 H31A 123(11) no . . .
H1A O1 H1B 106(8) no . . .
H31A O31 H31B 138(15) no . . .
N2 C3 H3 126.077 no . . .
C4 C3 H3 126.063 no . . .
N5 C4 H4 126.915 no . . .
C3 C4 H4 126.921 no . . .
N2 C6 H6 108.444 no . . .
C7 C6 H6 108.451 no . . .
C8 C6 H6 108.435 no . . .
C6 C7 H7A 109.461 no . . .
C6 C7 H7B 109.467 no . . .
C6 C7 H7C 109.471 no . . .
H7A C7 H7B 109.474 no . . .
H7A C7 H7C 109.484 no . . .
H7B C7 H7C 109.471 no . . .
C6 C8 H8A 109.470 no . . .
C6 C8 H8B 109.470 no . . .
C6 C8 H8C 109.470 no . . .
H8A C8 H8B 109.476 no . . .
H8A C8 H8C 109.474 no . . .
H8B C8 H8C 109.467 no . . .
N5 C9 H9 108.332 no . . .
C10 C9 H9 108.326 no . . .
C11 C9 H9 108.321 no . . .
C9 C10 H10A 109.466 no . . .
C9 C10 H10B 109.468 no . . .
C9 C10 H10C 109.460 no . . .
H10A C10 H10B 109.479 no . . .
H10A C10 H10C 109.487 no . . .
H10B C10 H10C 109.467 no . . .
C9 C11 H11A 109.465 no . . .
C9 C11 H11B 109.475 no . . .
C9 C11 H11C 109.461 no . . .
H11A C11 H11B 109.478 no . . .
H11A C11 H11C 109.475 no . . .
H11B C11 H11C 109.474 no . . .
Ir1 C21 H21 85.753 no . . .
C22 C21 H21 118.412 no . . .
C28 C21 H21 118.418 no . . .
Ir1 C22 H22 87.329 no . . .
C21 C22 H22 117.034 no . . .
C23 C22 H22 117.037 no . . .
C22 C23 H23A 109.177 no . . .
C22 C23 H23B 109.169 no . . .
C24 C23 H23A 109.173 no . . .
C24 C23 H23B 109.172 no . . .
H23A C23 H23B 107.885 no . . .
C23 C24 H24A 109.206 no . . .
C23 C24 H24B 109.212 no . . .
C25 C24 H24A 109.193 no . . .
C25 C24 H24B 109.203 no . . .
H24A C24 H24B 107.908 no . . .
Ir1 C25 H25 87.358 no . . .
C24 C25 H25 118.541 no . . .
C26 C25 H25 118.528 no . . .
Ir1 C26 H26 88.922 no . . .
C25 C26 H26 117.572 no . . .
C27 C26 H26 117.562 no . . .
C26 C27 H27A 108.911 no . . .
C26 C27 H27B 108.904 no . . .
C28 C27 H27A 108.927 no . . .
C28 C27 H27B 108.924 no . . .
H27A C27 H27B 107.747 no . . .
C21 C28 H28A 109.125 no . . .
C21 C28 H28B 109.117 no . . .
C27 C28 H28A 109.129 no . . .
C27 C28 H28B 109.124 no . . .
H28A C28 H28B 107.845 no . . .
N32 C33 H33 126.826 no . . .
C34 C33 H33 126.821 no . . .
N35 C34 H34 126.501 no . . .
C33 C34 H34 126.511 no . . .
N32 C36 H36 107.998 no . . .
C37 C36 H36 107.988 no . . .
C38 C36 H36 107.994 no . . .
C36 C37 H37A 109.478 no . . .
C36 C37 H37B 109.467 no . . .
C36 C37 H37C 109.472 no . . .
H37A C37 H37B 109.465 no . . .
H37A C37 H37C 109.477 no . . .
H37B C37 H37C 109.469 no . . .
C36 C38 H38A 109.467 no . . .
C36 C38 H38B 109.463 no . . .
C36 C38 H38C 109.472 no . . .
H38A C38 H38B 109.478 no . . .
H38A C38 H38C 109.474 no . . .
H38B C38 H38C 109.473 no . . .
N35 C39 H39 108.076 no . . .
C40 C39 H39 108.081 no . . .
C41 C39 H39 108.072 no . . .
C39 C40 H40A 109.467 no . . .
C39 C40 H40B 109.462 no . . .
C39 C40 H40C 109.471 no . . .
H40A C40 H40B 109.468 no . . .
H40A C40 H40C 109.483 no . . .
H40B C40 H40C 109.476 no . . .
C39 C41 H41A 109.463 no . . .
C39 C41 H41B 109.468 no . . .
C39 C41 H41C 109.472 no . . .
H41A C41 H41B 109.481 no . . .
H41A C41 H41C 109.480 no . . .
H41B C41 H41C 109.464 no . . .
Ir31 C51 H51 86.403 no . . .
C52 C51 H51 118.844 no . . .
C58 C51 H51 118.830 no . . .
Ir31 C52 H52 87.718 no . . .
C51 C52 H52 118.028 no . . .
C53 C52 H52 118.015 no . . .
C52 C53 H53A 108.800 no . . .
C52 C53 H53B 108.801 no . . .
C54 C53 H53A 108.799 no . . .
C54 C53 H53B 108.809 no . . .
H53A C53 H53B 107.677 no . . .
C53 C54 H54A 108.955 no . . .
C53 C54 H54B 108.960 no . . .
C55 C54 H54A 108.955 no . . .
C55 C54 H54B 108.961 no . . .
H54A C54 H54B 107.768 no . . .
Ir31 C55 H55 88.099 no . . .
C54 C55 H55 118.949 no . . .
C56 C55 H55 118.945 no . . .
Ir31 C56 H56 86.964 no . . .
C55 C56 H56 117.300 no . . .
C57 C56 H56 117.286 no . . .
C56 C57 H57A 109.102 no . . .
C56 C57 H57B 109.095 no . . .
C58 C57 H57A 109.101 no . . .
C58 C57 H57B 109.094 no . . .
H57A C57 H57B 107.843 no . . .
C51 C58 H58A 108.857 no . . .
C51 C58 H58B 108.863 no . . .
C57 C58 H58A 108.854 no . . .
C57 C58 H58B 108.865 no . . .
H58A C58 H58B 107.700 no . . .
F32 H31A O31 148(11) 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
F1 Ir1 C1 N2 93.4(5) no . . . .
F1 Ir1 C1 N5 -90.0(5) no . . . .
F1 Ir1 C22 C21 -175.6(4) no . . . .
F1 Ir1 C22 C23 -53.9(9) no . . . .
F1 Ir1 C25 C24 156.2(4) no . . . .
F1 Ir1 C25 C26 -85.1(3) no . . . .
F1 Ir1 C26 C25 95.6(3) no . . . .
F1 Ir1 C26 C27 -142.8(4) no . . . .
C1 Ir1 C21 C22 -88.6(3) no . . . .
C1 Ir1 C21 C28 153.1(4) no . . . .
C21 Ir1 C1 N2 -68.4(5) no . . . .
C21 Ir1 C1 N5 108.2(5) no . . . .
C1 Ir1 C22 C21 91.8(3) no . . . .
C1 Ir1 C22 C23 -146.5(4) no . . . .
C22 Ir1 C1 N2 -108.3(5) no . . . .
C22 Ir1 C1 N5 68.3(5) no . . . .
C1 Ir1 C26 C25 -173.5(5) no . . . .
C1 Ir1 C26 C27 -51.9(8) no . . . .
C26 Ir1 C1 N2 2.9(10) no . . . .
C26 Ir1 C1 N5 179.5(5) no . . . .
C21 Ir1 C22 C21 0.0(3) no . . . .
C21 Ir1 C22 C23 121.7(6) no . . . .
C22 Ir1 C21 C22 0.0(3) no . . . .
C22 Ir1 C21 C28 -118.3(6) no . . . .
C21 Ir1 C25 C24 -41.9(4) no . . . .
C21 Ir1 C25 C26 76.9(3) no . . . .
C25 Ir1 C21 C22 76.0(3) no . . . .
C25 Ir1 C21 C28 -42.3(4) no . . . .
C21 Ir1 C26 C25 -100.5(3) no . . . .
C21 Ir1 C26 C27 21.1(4) no . . . .
C26 Ir1 C21 C22 112.4(3) no . . . .
C26 Ir1 C21 C28 -5.9(4) no . . . .
C22 Ir1 C25 C24 -2.8(4) no . . . .
C22 Ir1 C25 C26 115.9(3) no . . . .
C25 Ir1 C22 C21 -100.8(3) no . . . .
C25 Ir1 C22 C23 20.9(4) no . . . .
C22 Ir1 C26 C25 -63.8(3) no . . . .
C22 Ir1 C26 C27 57.8(4) no . . . .
C26 Ir1 C22 C21 -67.6(3) no . . . .
C26 Ir1 C22 C23 54.1(4) no . . . .
C25 Ir1 C26 C25 0.0(3) no . . . .
C25 Ir1 C26 C27 121.6(6) no . . . .
C26 Ir1 C25 C24 -118.8(6) no . . . .
C26 Ir1 C25 C26 0.0(3) no . . . .
F31 Ir31 C31 N32 79.4(4) no . . . .
F31 Ir31 C31 N35 -93.4(5) no . . . .
F31 Ir31 C51 C52 176.5(4) no . . . .
F31 Ir31 C51 C58 59.0(8) no . . . .
F31 Ir31 C55 C54 157.9(3) no . . . .
F31 Ir31 C55 C56 -84.3(3) no . . . .
F31 Ir31 C56 C55 96.2(3) no . . . .
F31 Ir31 C56 C57 -141.7(3) no . . . .
C31 Ir31 C51 C52 -88.9(3) no . . . .
C31 Ir31 C51 C58 153.5(3) no . . . .
C51 Ir31 C31 N32 -80.1(5) no . . . .
C51 Ir31 C31 N35 107.1(5) no . . . .
C31 Ir31 C52 C51 93.7(3) no . . . .
C31 Ir31 C52 C53 -146.6(4) no . . . .
C52 Ir31 C31 N32 -119.7(5) no . . . .
C52 Ir31 C31 N35 67.5(5) no . . . .
C31 Ir31 C56 C55 176.3(5) no . . . .
C31 Ir31 C56 C57 -61.7(8) no . . . .
C56 Ir31 C31 N32 -1.0(10) no . . . .
C56 Ir31 C31 N35 -173.7(5) no . . . .
C51 Ir31 C52 C51 -0.0(3) no . . . .
C51 Ir31 C52 C53 119.7(6) no . . . .
C52 Ir31 C51 C52 -0.0(3) no . . . .
C52 Ir31 C51 C58 -117.6(5) no . . . .
C51 Ir31 C55 C54 -42.3(4) no . . . .
C51 Ir31 C55 C56 75.4(3) no . . . .
C55 Ir31 C51 C52 76.2(3) no . . . .
C55 Ir31 C51 C58 -41.4(3) no . . . .
C51 Ir31 C56 C55 -102.2(3) no . . . .
C51 Ir31 C56 C57 19.9(3) no . . . .
C56 Ir31 C51 C52 112.4(3) no . . . .
C56 Ir31 C51 C58 -5.1(3) no . . . .
C52 Ir31 C55 C54 -3.7(3) no . . . .
C52 Ir31 C55 C56 114.1(3) no . . . .
C55 Ir31 C52 C51 -101.3(3) no . . . .
C55 Ir31 C52 C53 18.4(3) no . . . .
C52 Ir31 C56 C55 -65.8(3) no . . . .
C52 Ir31 C56 C57 56.3(4) no . . . .
C56 Ir31 C52 C51 -67.4(3) no . . . .
C56 Ir31 C52 C53 52.3(4) no . . . .
C55 Ir31 C56 C55 0.0(3) no . . . .
C55 Ir31 C56 C57 122.1(6) no . . . .
C56 Ir31 C55 C54 -117.7(6) no . . . .
C56 Ir31 C55 C56 0.0(3) no . . . .
C1 N2 C3 C4 -0.1(7) no . . . .
C3 N2 C1 Ir1 177.8(5) no . . . .
C3 N2 C1 N5 0.5(6) no . . . .
C1 N2 C6 C7 126.0(6) no . . . .
C1 N2 C6 C8 -110.9(6) no . . . .
C6 N2 C1 Ir1 -6.9(9) no . . . .
C6 N2 C1 N5 175.9(5) no . . . .
C3 N2 C6 C7 -59.4(8) no . . . .
C3 N2 C6 C8 63.8(7) no . . . .
C6 N2 C3 C4 -175.3(5) no . . . .
C1 N5 C4 C3 0.8(7) no . . . .
C4 N5 C1 Ir1 -178.0(5) no . . . .
C4 N5 C1 N2 -0.8(6) no . . . .
C1 N5 C9 C10 -136.2(5) no . . . .
C1 N5 C9 C11 100.4(6) no . . . .
C9 N5 C1 Ir1 8.0(9) no . . . .
C9 N5 C1 N2 -174.8(5) no . . . .
C4 N5 C9 C10 50.6(7) no . . . .
C4 N5 C9 C11 -72.8(7) no . . . .
C9 N5 C4 C3 174.7(5) no . . . .
C31 N32 C33 C34 0.2(7) no . . . .
C33 N32 C31 Ir31 -173.4(4) no . . . .
C33 N32 C31 N35 0.8(6) no . . . .
C31 N32 C36 C37 122.8(6) no . . . .
C31 N32 C36 C38 -112.5(6) no . . . .
C36 N32 C31 Ir31 2.5(8) no . . . .
C36 N32 C31 N35 176.8(5) no . . . .
C33 N32 C36 C37 -61.8(7) no . . . .
C33 N32 C36 C38 63.0(7) no . . . .
C36 N32 C33 C34 -175.8(5) no . . . .
C31 N35 C34 C33 1.7(7) no . . . .
C34 N35 C31 Ir31 172.3(5) no . . . .
C34 N35 C31 N32 -1.6(6) no . . . .
C31 N35 C39 C40 -143.9(5) no . . . .
C31 N35 C39 C41 92.0(7) no . . . .
C39 N35 C31 Ir31 -1.0(9) no . . . .
C39 N35 C31 N32 -174.9(5) no . . . .
C34 N35 C39 C40 43.6(8) no . . . .
C34 N35 C39 C41 -80.4(7) no . . . .
C39 N35 C34 C33 175.1(5) no . . . .
N2 C3 C4 N5 -0.4(7) no . . . .
Ir1 C21 C22 Ir1 -0.0 no . . . .
Ir1 C21 C22 C23 -103.9(6) no . . . .
Ir1 C21 C28 C27 -10.3(7) no . . . .
C22 C21 C28 C27 -91.5(7) no . . . .
C28 C21 C22 Ir1 106.6(6) no . . . .
C28 C21 C22 C23 2.7(9) no . . . .
Ir1 C22 C23 C24 -35.5(7) no . . . .
C21 C22 C23 C24 45.6(9) no . . . .
C22 C23 C24 C25 32.8(9) no . . . .
C23 C24 C25 Ir1 -15.1(8) no . . . .
C23 C24 C25 C26 -95.8(7) no . . . .
Ir1 C25 C26 Ir1 0.000(13) no . . . .
Ir1 C25 C26 C27 -101.1(5) no . . . .
C24 C25 C26 Ir1 104.1(6) no . . . .
C24 C25 C26 C27 3.1(9) no . . . .
Ir1 C26 C27 C28 -32.7(6) no . . . .
C25 C26 C27 C28 48.2(8) no . . . .
C26 C27 C28 C21 28.9(8) no . . . .
N32 C33 C34 N35 -1.1(7) no . . . .
Ir31 C51 C52 Ir31 0.0 no . . . .
Ir31 C51 C52 C53 -103.8(5) no . . . .
Ir31 C51 C58 C57 -10.5(6) no . . . .
C52 C51 C58 C57 -91.2(6) no . . . .
C58 C51 C52 Ir31 106.0(5) no . . . .
C58 C51 C52 C53 2.1(8) no . . . .
Ir31 C52 C53 C54 -30.5(6) no . . . .
C51 C52 C53 C54 49.9(7) no . . . .
C52 C53 C54 C55 27.6(7) no . . . .
C53 C54 C55 Ir31 -11.6(7) no . . . .
C53 C54 C55 C56 -91.3(7) no . . . .
Ir31 C55 C56 Ir31 0.000(13) no . . . .
Ir31 C55 C56 C57 -103.0(5) no . . . .
C54 C55 C56 Ir31 103.8(6) no . . . .
C54 C55 C56 C57 0.8(9) no . . . .
Ir31 C56 C57 C58 -31.0(6) no . . . .
C55 C56 C57 C58 51.6(8) no . . . .
C56 C57 C58 C51 27.6(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 C6 3.431(6) no . .
Ir1 C9 3.497(6) no . .
Ir31 C36 3.417(6) no . .
Ir31 C39 3.536(6) no . .
F31 N32 3.505(7) no . .
N2 C9 3.586(8) no . .
N2 C21 3.508(8) no . .
N5 C6 3.592(8) no . .
N5 C22 3.509(9) no . .
N32 C39 3.599(7) no . .
N35 C36 3.594(8) no . .
C1 C7 3.588(9) no . .
C1 C8 3.467(9) no . .
C1 C11 3.403(9) no . .
C3 C7 3.098(10) no . .
C3 C8 3.105(9) no . .
C4 C10 3.023(9) no . .
C4 C11 3.205(9) no . .
C21 C24 3.101(10) no . .
C22 C27 3.463(10) no . .
C23 C26 3.451(10) no . .
C23 C28 3.149(11) no . .
C24 C27 3.082(10) no . .
C24 C28 3.056(11) no . .
C25 C28 3.111(10) no . .
C31 C37 3.573(8) no . .
C31 C38 3.496(9) no . .
C31 C41 3.347(9) no . .
C33 C37 3.104(9) no . .
C33 C38 3.100(9) no . .
C34 C40 2.967(9) no . .
C34 C41 3.270(9) no . .
C51 C54 3.140(9) no . .
C52 C57 3.465(9) no . .
C53 C56 3.421(9) no . .
C53 C58 3.098(9) no . .
C54 C57 3.084(10) no . .
C54 C58 3.078(9) no . .
C55 C58 3.128(9) no . .
F1 F2 2.457(6) no . .
F1 O31 2.597(7) no . .
F2 F1 2.457(6) no . .
F2 F31 2.444(6) no . 1_655
F2 O1 2.830(7) no . .
F2 C4 3.552(7) no . 1_655
F2 C25 3.441(8) no . .
F2 C26 3.230(8) no . .
F2 C31 3.537(7) no . 1_655
F2 C41 3.339(8) no . 1_655
F31 F2 2.444(6) no . 1_455
F31 F32 2.587(6) no . .
F31 O1 3.553(7) no . 1_455
F32 F31 2.587(6) no . .
F32 O1 2.815(6) no . 1_455
F32 C3 3.384(8) no . .
F32 C8 3.367(9) no . .
F32 C10 3.447(8) no . 3_545
F32 C55 3.374(8) no . .
O1 F2 2.830(7) no . .
O1 F31 3.553(7) no . 1_655
O1 F32 2.815(6) no . 1_655
O1 C3 3.328(8) no . 1_655
O1 C33 3.485(8) no . 3_545
O1 C37 3.417(9) no . 3_545
O1 C38 3.547(9) no . 3_545
O31 F1 2.597(7) no . .
O31 C1 3.489(7) no . .
O31 C34 3.186(8) no . 1_655
O31 C41 3.417(9) no . 1_655
C1 O31 3.489(7) no . .
C3 F32 3.384(8) no . .
C3 O1 3.328(8) no . 1_455
C4 F2 3.552(7) no . 1_455
C8 F32 3.367(9) no . .
C10 F32 3.447(8) no . 3_555
C25 F2 3.441(8) no . .
C26 F2 3.230(8) no . .
C31 F2 3.537(7) no . 1_455
C33 O1 3.485(8) no . 3_555
C34 O31 3.186(8) no . 1_455
C37 O1 3.417(9) no . 3_555
C38 O1 3.547(9) no . 3_555
C38 C41 3.575(10) no . 3_455
C41 F2 3.339(8) no . 1_455
C41 O31 3.417(9) no . 1_455
C41 C38 3.575(10) no . 3_445
C55 F32 3.374(8) no . .
Ir1 H6 2.8198 no . .
Ir1 H9 2.9258 no . .
Ir1 H23B 3.3533 no . .
Ir1 H27B 3.3968 no . .
Ir31 H36 2.8011 no . .
Ir31 H39 3.0469 no . .
Ir31 H41B 3.5911 no . .
Ir31 H53B 3.4134 no . .
Ir31 H57B 3.4375 no . .
F1 H6 3.5214 no . .
F1 H8A 3.5927 no . .
F1 H11B 3.2618 no . .
F1 H25 2.6669 no . .
F1 H26 2.4854 no . .
F31 H36 3.2770 no . .
F31 H38A 3.1384 no . .
F31 H41B 3.1005 no . .
F31 H55 2.6980 no . .
F31 H56 2.4434 no . .
F32 H31B 3.06(15) no . .
O31 H31 2.69(15) no . .
N2 H4 3.1287 no . .
N2 H7A 2.6802 no . .
N2 H7B 2.6445 no . .
N2 H7C 3.3034 no . .
N2 H8A 2.6321 no . .
N2 H8B 2.6531 no . .
N2 H8C 3.2948 no . .
N2 H21 2.7158 no . .
N2 H22 3.4698 no . .
N5 H3 3.1175 no . .
N5 H10A 2.6360 no . .
N5 H10B 2.6879 no . .
N5 H10C 3.3038 no . .
N5 H11A 2.6835 no . .
N5 H11B 2.6422 no . .
N5 H11C 3.3039 no . .
N5 H21 3.5567 no . .
N5 H22 2.7049 no . .
N32 H34 3.1201 no . .
N32 H37A 2.6644 no . .
N32 H37B 2.6597 no . .
N32 H37C 3.3076 no . .
N32 H38A 2.6397 no . .
N32 H38B 2.6696 no . .
N32 H38C 3.3056 no . .
N32 H51 2.9824 no . .
N35 H33 3.1299 no . .
N35 H40A 2.5780 no . .
N35 H40B 2.7529 no . .
N35 H40C 3.3028 no . .
N35 H41A 2.6964 no . .
N35 H41B 2.6471 no . .
N35 H41C 3.3162 no . .
N35 H52 2.8220 no . .
C1 H3 3.1711 no . .
C1 H4 3.1915 no . .
C1 H6 2.5595 no . .
C1 H7B 3.5328 no . .
C1 H8A 3.3351 no . .
C1 H9 2.5743 no . .
C1 H11B 3.2253 no . .
C1 H21 2.4736 no . .
C1 H22 2.4210 no . .
C3 H6 3.3220 no . .
C3 H7A 2.8543 no . .
C3 H7B 3.3041 no . .
C3 H8A 3.3372 no . .
C3 H8B 2.8451 no . .
C4 H9 3.3228 no . .
C4 H10A 3.1757 no . .
C4 H10B 2.7832 no . .
C4 H11A 2.9745 no . .
C4 H11B 3.4602 no . .
C6 H3 2.8337 no . .
C6 H21 2.7527 no . .
C7 H3 3.0646 no . .
C7 H8A 3.3554 no . .
C7 H8B 2.7226 no . .
C7 H8C 2.7028 no . .
C7 H21 3.0658 no . .
C8 H3 3.1504 no . .
C8 H7A 2.7026 no . .
C8 H7B 3.3590 no . .
C8 H7C 2.7144 no . .
C9 H4 2.8506 no . .
C9 H22 2.8266 no . .
C10 H4 2.9445 no . .
C10 H11A 2.7224 no . .
C10 H11B 3.3739 no . .
C10 H11C 2.7274 no . .
C10 H22 3.3475 no . .
C11 H4 3.3214 no . .
C11 H10A 3.3729 no . .
C11 H10B 2.7192 no . .
C11 H10C 2.7325 no . .
C21 H6 3.0242 no . .
C21 H7B 3.4076 no . .
C21 H23A 2.9608 no . .
C21 H23B 3.3787 no . .
C21 H24B 3.1639 no . .
C21 H26 3.4313 no . .
C21 H27A 3.3457 no . .
C21 H27B 3.0004 no . .
C22 H9 2.9993 no . .
C22 H24A 3.3299 no . .
C22 H24B 2.9464 no . .
C22 H25 3.2656 no . .
C22 H28A 3.3397 no . .
C22 H28B 2.7063 no . .
C23 H9 3.5292 no . .
C23 H21 3.4386 no . .
C23 H25 2.9991 no . .
C23 H28B 2.8077 no . .
C24 H22 3.2863 no . .
C24 H26 3.3934 no . .
C24 H27A 3.1772 no . .
C24 H28B 2.7065 no . .
C25 H22 3.4180 no . .
C25 H23A 3.3382 no . .
C25 H23B 2.9524 no . .
C25 H27A 2.9120 no . .
C25 H27B 3.3486 no . .
C25 H28B 3.2217 no . .
C26 H21 3.3081 no . .
C26 H24A 3.2776 no . .
C26 H24B 2.6468 no . .
C26 H28A 3.3356 no . .
C26 H28B 2.9970 no . .
C27 H21 3.0494 no . .
C27 H24B 2.7015 no . .
C27 H25 3.4141 no . .
C28 H22 3.4376 no . .
C28 H23A 3.2776 no . .
C28 H24B 2.6535 no . .
C28 H26 3.2967 no . .
C31 H33 3.1861 no . .
C31 H34 3.1784 no . .
C31 H36 2.5665 no . .
C31 H37B 3.5111 no . .
C31 H38A 3.3708 no . .
C31 H39 2.6139 no . .
C31 H41B 3.1350 no . .
C31 H51 2.5931 no . .
C31 H52 2.5167 no . .
C33 H36 3.3221 no . .
C33 H37A 2.8355 no . .
C33 H37B 3.3500 no . .
C33 H38A 3.3273 no . .
C33 H38B 2.8417 no . .
C34 H39 3.3103 no . .
C34 H40A 2.9741 no . .
C34 H40B 2.8257 no . .
C34 H41A 3.0613 no . .
C34 H41B 3.5443 no . .
C36 H33 2.8355 no . .
C36 H51 3.0396 no . .
C37 H33 3.0899 no . .
C37 H38A 3.3685 no . .
C37 H38B 2.7442 no . .
C37 H38C 2.7238 no . .
C37 H51 3.3598 no . .
C38 H33 3.1382 no . .
C38 H37A 2.7489 no . .
C38 H37B 3.3712 no . .
C38 H37C 2.7125 no . .
C39 H34 2.8350 no . .
C39 H52 2.8050 no . .
C40 H34 2.8367 no . .
C40 H41A 2.7114 no . .
C40 H41B 3.3594 no . .
C40 H41C 2.7173 no . .
C40 H52 3.5742 no . .
C41 H34 3.4170 no . .
C41 H40A 3.3544 no . .
C41 H40B 2.6547 no . .
C41 H40C 2.7792 no . .
C51 H36 3.2024 no . .
C51 H53A 2.9166 no . .
C51 H53B 3.3761 no . .
C51 H54B 3.2542 no . .
C51 H56 3.3987 no . .
C51 H57A 3.3545 no . .
C51 H57B 3.0264 no . .
C52 H39 2.8635 no . .
C52 H54A 3.3412 no . .
C52 H54B 3.0175 no . .
C52 H55 3.3173 no . .
C52 H58A 2.6941 no . .
C52 H58B 3.3329 no . .
C53 H39 3.4657 no . .
C53 H51 3.4395 no . .
C53 H55 3.0508 no . .
C53 H58A 2.7393 no . .
C54 H52 3.3024 no . .
C54 H56 3.3920 no . .
C54 H57A 3.1523 no . .
C54 H58A 2.7338 no . .
C55 H52 3.4404 no . .
C55 H53A 3.3307 no . .
C55 H53B 3.0050 no . .
C55 H57A 2.9077 no . .
C55 H57B 3.3642 no . .
C55 H58A 3.2451 no . .
C56 H51 3.3077 no . .
C56 H54A 3.2893 no . .
C56 H54B 2.6504 no . .
C56 H58A 2.9890 no . .
C56 H58B 3.3176 no . .
C57 H51 3.0735 no . .
C57 H54B 2.7194 no . .
C57 H55 3.4293 no . .
C58 H52 3.4419 no . .
C58 H53A 3.1673 no . .
C58 H54B 2.7262 no . .
C58 H56 3.2627 no . .
H3 H4 2.4787 no . .
H3 H7A 2.5350 no . .
H3 H7B 3.4033 no . .
H3 H8A 3.5537 no . .
H3 H8B 2.6268 no . .
H4 H10A 3.1981 no . .
H4 H10B 2.4070 no . .
H4 H11A 2.8532 no . .
H6 H7A 2.8558 no . .
H6 H7B 2.3592 no . .
H6 H7C 2.3428 no . .
H6 H8A 2.3627 no . .
H6 H8B 2.8691 no . .
H6 H8C 2.3709 no . .
H6 H21 2.2863 no . .
H6 H27B 3.3542 no . .
H7A H8A 3.5965 no . .
H7A H8B 2.5420 no . .
H7A H8C 2.9762 no . .
H7B H8C 3.5982 no . .
H7B H21 2.5090 no . .
H7C H8A 3.5954 no . .
H7C H8B 3.0236 no . .
H7C H8C 2.5335 no . .
H7C H21 3.5699 no . .
H9 H10A 2.3788 no . .
H9 H10B 2.8706 no . .
H9 H10C 2.3585 no . .
H9 H11A 2.8676 no . .
H9 H11B 2.3719 no . .
H9 H11C 2.3578 no . .
H9 H22 2.2808 no . .
H9 H23B 3.0586 no . .
H10A H22 2.8840 no . .
H10B H11A 2.5431 no . .
H10B H11C 3.0068 no . .
H10C H11A 3.0193 no . .
H10C H11C 2.5628 no . .
H21 H22 2.3139 no . .
H21 H27B 3.2137 no . .
H21 H28A 2.3637 no . .
H21 H28B 2.8742 no . .
H22 H23A 2.6600 no . .
H22 H23B 2.2672 no . .
H23A H24A 2.5366 no . .
H23A H24B 2.2624 no . .
H23A H28B 2.6934 no . .
H23B H24A 2.2622 no . .
H23B H24B 2.8479 no . .
H23B H25 3.1239 no . .
H24A H25 2.3592 no . .
H24A H28B 3.5896 no . .
H24B H25 2.8677 no . .
H24B H26 3.5663 no . .
H24B H27A 2.5604 no . .
H24B H28A 3.5539 no . .
H24B H28B 2.1052 no . .
H25 H26 2.2915 no . .
H26 H27A 2.6816 no . .
H26 H27B 2.2766 no . .
H27A H28A 2.5512 no . .
H27A H28B 2.2412 no . .
H27B H28A 2.2401 no . .
H27B H28B 2.8307 no . .
H31 H31B 3.5(2) no . .
H33 H34 2.4919 no . .
H33 H37A 2.5439 no . .
H33 H37B 3.4791 no . .
H33 H38A 3.5327 no . .
H33 H38B 2.6122 no . .
H34 H40A 2.9060 no . .
H34 H40B 2.4004 no . .
H34 H41A 2.9947 no . .
H36 H37A 2.8527 no . .
H36 H37B 2.3359 no . .
H36 H37C 2.3554 no . .
H36 H38A 2.3564 no . .
H36 H38B 2.8645 no . .
H36 H38C 2.3637 no . .
H36 H51 2.5068 no . .
H36 H56 3.4648 no . .
H36 H57B 3.4918 no . .
H37A H38B 2.5975 no . .
H37A H38C 3.0364 no . .
H37B H51 2.7741 no . .
H37C H38A 3.5970 no . .
H37C H38B 3.0128 no . .
H37C H38C 2.5362 no . .
H39 H40A 2.4114 no . .
H39 H40B 2.8554 no . .
H39 H40C 2.3017 no . .
H39 H41A 2.8573 no . .
H39 H41B 2.3605 no . .
H39 H41C 2.3430 no . .
H39 H52 2.0751 no . .
H39 H53B 3.0264 no . .
H40A H41A 3.5636 no . .
H40A H52 3.3333 no . .
H40B H41A 2.4786 no . .
H40B H41B 3.5581 no . .
H40B H41C 2.9150 no . .
H40C H41A 3.0937 no . .
H40C H41C 2.6190 no . .
H51 H52 2.3301 no . .
H51 H57B 3.2544 no . .
H51 H58A 2.8801 no . .
H51 H58B 2.3737 no . .
H52 H53A 2.7002 no . .
H52 H53B 2.2890 no . .
H53A H54A 2.5510 no . .
H53A H54B 2.2285 no . .
H53A H58A 2.5567 no . .
H53B H54A 2.2277 no . .
H53B H54B 2.8201 no . .
H53B H55 3.2300 no . .
H54A H55 2.3522 no . .
H54B H55 2.8621 no . .
H54B H56 3.5698 no . .
H54B H57A 2.5364 no . .
H54B H58A 2.1898 no . .
H55 H56 2.2961 no . .
H56 H57A 2.7029 no . .
H56 H57B 2.2779 no . .
H57A H58A 2.2233 no . .
H57A H58B 2.5481 no . .
H57B H58A 2.8170 no . .
H57B H58B 2.2248 no . .
Ir1 H1 3.44(14) no . .
Ir1 H31B 3.29(18) no . .
Ir31 H31 3.32(15) no . .
F1 H1 1.76(13) no . .
F1 H31A 3.47(11) no . .
F1 H31B 1.67(18) no . .
F1 H37C 3.4424 no . 3_545
F1 H41A 3.2025 no . 1_655
F2 H1A 1.86(5) no . .
F2 H1B 3.15(9) no . .
F2 H3 3.5087 no . 1_655
F2 H4 2.9286 no . 1_655
F2 H25 2.9369 no . .
F2 H26 2.4868 no . .
F2 H31 3.24(15) no . 1_655
F2 H31B 3.49(14) no . .
F2 H38A 3.1370 no . 1_655
F2 H41A 3.2986 no . 1_655
F2 H41B 2.5754 no . 1_655
F31 H1A 3.01(6) no . 1_455
F31 H1B 3.14(11) no . 1_455
F31 H1 3.08(13) no . 1_455
F31 H4 3.2855 no . .
F31 H11A 3.0196 no . .
F31 H31 1.76(15) no . .
F31 H31A 3.49(9) no . .
F32 H1A 3.04(7) no . 1_455
F32 H1B 1.87(8) no . 1_455
F32 H3 3.5152 no . .
F32 H8A 2.8246 no . .
F32 H8B 3.0479 no . .
F32 H10C 2.5047 no . 3_545
F32 H11C 2.9953 no . 3_545
F32 H55 2.5846 no . .
F32 H56 3.2090 no . .
O1 H1 3.20(14) no . .
O1 H3 2.6862 no . 1_655
O1 H8B 2.9396 no . 1_655
O1 H11C 3.1037 no . 3_645
O1 H26 3.5792 no . .
O1 H31 2.78(15) no . 1_655
O1 H33 2.6162 no . 3_545
O1 H37A 2.5351 no . 3_545
O1 H38B 2.7072 no . 3_545
O1 H41B 3.2177 no . 1_655
O31 H1 3.53(13) no . .
O31 H8A 2.7635 no . .
O31 H10C 3.0909 no . 3_545
O31 H11B 2.8465 no . .
O31 H34 2.5635 no . 1_655
O31 H38C 3.5274 no . 3_545
O31 H40B 3.1260 no . 1_655
O31 H41A 2.4712 no . 1_655
O31 H55 3.4794 no . .
O31 H56 3.1625 no . .
N2 H31B 3.52(16) no . .
N32 H58A 3.5726 no . 2_455
N35 H1 3.41(14) no . 1_455
N35 H58B 3.5187 no . 2_455
C1 H31B 3.13(17) no . .
C3 H1A 3.26(7) no . 1_455
C3 H1B 3.15(11) no . 1_455
C3 H31 3.34(16) no . .
C4 H31 3.34(15) no . .
C6 H37C 3.1291 no . 3_545
C7 H23A 3.2264 no . 2_456
C7 H40A 3.4731 no . 4_455
C7 H40C 3.4036 no . 4_455
C7 H52 3.4223 no . 4_455
C7 H53A 3.5725 no . 4_455
C7 H53B 3.1203 no . 4_455
C7 H57B 3.4334 no . 3_545
C7 H58B 3.3213 no . 3_545
C8 H1B 3.34(8) no . 1_455
C8 H11A 3.5414 no . 3_545
C8 H11C 2.9900 no . 3_545
C8 H31A 3.35(15) no . .
C8 H31B 3.55(19) no . .
C8 H36 3.1421 no . 3_545
C8 H37C 3.0759 no . 3_545
C8 H38C 3.3515 no . 3_545
C8 H57B 3.0839 no . 3_545
C10 H28A 3.5277 no . 2_456
C10 H31A 3.27(12) no . 3_555
C10 H40B 3.4189 no . 3_455
C10 H55 3.4401 no . 3_555
C11 H1B 3.48(10) no . 3_655
C11 H8A 3.5764 no . 3_555
C11 H8B 3.3426 no . 3_555
C11 H8C 3.5992 no . 3_555
C11 H33 3.4638 no . 1_655
C11 H56 3.1550 no . .
C21 H24B 3.0177 no . 2_456
C22 H24B 3.5024 no . 2_456
C22 H27A 3.0718 no . 2_456
C22 H28B 3.4244 no . 2_456
C23 H7B 3.2310 no . 2_556
C23 H27A 3.3945 no . 2_456
C23 H41C 3.5935 no . 3_555
C23 H53B 3.1447 no . 3_555
C24 H7B 3.3299 no . 2_556
C24 H40C 3.3921 no . 3_555
C24 H41C 3.0864 no . 3_555
C25 H1 3.48(14) no . .
C25 H4 3.1350 no . 1_655
C25 H41C 3.5482 no . 3_555
C26 H1 3.24(14) no . .
C26 H3 3.4212 no . 1_655
C26 H4 3.3177 no . 1_655
C26 H37C 3.4500 no . 3_545
C27 H37C 3.5902 no . 3_545
C27 H54A 3.0752 no . 4_555
C28 H10A 3.2809 no . 2_556
C28 H22 3.5874 no . 2_556
C28 H54A 3.3627 no . 4_555
C31 H1 3.55(14) no . 1_455
C31 H58A 3.5192 no . 2_455
C33 H11B 3.3726 no . 1_455
C34 H1 3.57(14) no . 1_455
C34 H11B 3.3419 no . 1_455
C34 H31B 3.25(19) no . 1_455
C34 H56 3.5393 no . 1_455
C34 H57A 3.1690 no . 1_455
C36 H8A 3.5845 no . 3_555
C36 H8C 3.0636 no . 3_555
C37 H1A 3.43(7) no . 3_555
C37 H6 3.2146 no . 3_555
C37 H8C 3.2583 no . 3_555
C37 H26 3.3104 no . 3_555
C37 H27B 3.0806 no . 3_555
C37 H53A 3.4444 no . 2_455
C38 H8A 3.4784 no . 3_555
C38 H8C 3.5656 no . 3_555
C38 H10B 3.4646 no . .
C38 H11A 3.5562 no . .
C38 H25 3.5709 no . 1_455
C38 H41A 3.3213 no . 3_455
C38 H41B 3.5896 no . 3_455
C38 H41C 3.2364 no . 3_455
C39 H24A 3.3300 no . 3_545
C40 H7B 3.4569 no . 4_454
C40 H7C 3.2637 no . 4_454
C40 H24A 3.2829 no . 3_545
C40 H54A 3.5550 no . 1_455
C40 H54B 3.3770 no . 1_455
C40 H58B 3.4743 no . 2_455
C41 H1A 3.59(7) no . 1_455
C41 H1 2.97(14) no . 1_455
C41 H24A 3.0976 no . 3_545
C41 H31B 3.24(17) no . 1_455
C41 H38B 3.2029 no . 3_445
C41 H38C 3.1305 no . 3_445
C51 H57A 2.9686 no . 2_455
C51 H58A 3.4372 no . 2_455
C52 H7A 3.3330 no . 4_454
C52 H7C 3.5696 no . 4_454
C52 H57A 3.2423 no . 2_455
C52 H58B 3.3222 no . 2_455
C53 H7A 2.9188 no . 4_454
C53 H23A 3.5905 no . 3_545
C53 H27B 3.4042 no . 4_554
C54 H27B 3.1330 no . 4_554
C54 H37B 3.4470 no . 2_555
C54 H40A 3.5357 no . 1_655
C54 H40B 3.2520 no . 1_655
C55 H10C 3.3989 no . 3_545
C55 H31 3.15(16) no . .
C55 H31A 3.44(15) no . .
C55 H34 3.4978 no . 1_655
C55 H40B 2.9426 no . 1_655
C56 H31 3.34(15) no . .
C56 H31A 3.58(14) no . .
C56 H34 2.7789 no . 1_655
C56 H40B 3.2514 no . 1_655
C57 H7C 3.5183 no . 3_555
C57 H8C 3.3046 no . 3_555
C57 H34 3.1024 no . 1_655
C58 H7C 3.2489 no . 3_555
C58 H40A 3.4626 no . 2_555
C58 H51 3.5164 no . 2_555
C58 H52 3.2977 no . 2_555
H1A F2 1.86(5) no . .
H1A F31 3.01(6) no . 1_655
H1A F32 3.04(7) no . 1_655
H1A C3 3.26(7) no . 1_655
H1A C37 3.43(7) no . 3_545
H1A C41 3.59(7) no . 1_655
H1A H1 2.24(15) no . .
H1A H3 2.6688 no . 1_655
H1A H4 3.4752 no . 1_655
H1A H26 2.8764 no . .
H1A H31 2.73(16) no . 1_655
H1A H33 3.4334 no . 3_545
H1A H37A 2.6419 no . 3_545
H1A H37C 3.4760 no . 3_545
H1A H38B 2.8924 no . 3_545
H1A H41B 2.7219 no . 1_655
H1B F2 3.15(9) no . .
H1B F31 3.14(11) no . 1_655
H1B F32 1.87(8) no . 1_655
H1B C3 3.15(11) no . 1_655
H1B C8 3.34(8) no . 1_655
H1B C11 3.48(10) no . 3_645
H1B H3 2.7542 no . 1_655
H1B H8A 3.3149 no . 1_655
H1B H8B 2.5404 no . 1_655
H1B H10C 3.5046 no . 3_645
H1B H11C 2.5588 no . 3_645
H1B H31 1.98(18) no . 1_655
H1B H31A 3.13(12) no . 1_655
H1B H33 3.1231 no . 3_545
H1B H37A 3.4794 no . 3_545
H1B H38B 3.4460 no . 3_545
H1B H41B 3.4621 no . 1_655
H1 Ir1 3.44(14) no . .
H1 F1 1.76(13) no . .
H1 F31 3.08(13) no . 1_655
H1 O1 3.20(14) no . .
H1 O31 3.53(13) no . .
H1 N35 3.41(14) no . 1_655
H1 C25 3.48(14) no . .
H1 C26 3.24(14) no . .
H1 C31 3.55(14) no . 1_655
H1 C34 3.57(14) no . 1_655
H1 C41 2.97(14) no . 1_655
H1 H1A 2.24(15) no . .
H1 H25 2.9618 no . .
H1 H26 2.4587 no . .
H1 H31B 2.68(19) no . .
H1 H38A 3.4746 no . 1_655
H1 H41A 2.7257 no . 1_655
H1 H41B 2.4004 no . 1_655
H3 F2 3.5087 no . 1_455
H3 F32 3.5152 no . .
H3 O1 2.6862 no . 1_455
H3 C26 3.4212 no . 1_455
H3 H1A 2.6688 no . 1_455
H3 H1B 2.7542 no . 1_455
H3 H26 3.1154 no . 1_455
H3 H27A 3.4382 no . 1_455
H3 H31 3.4788 no . .
H3 H37A 3.5351 no . 3_445
H4 F2 2.9286 no . 1_455
H4 F31 3.2855 no . .
H4 C25 3.1350 no . 1_455
H4 C26 3.3177 no . 1_455
H4 H1A 3.4752 no . 1_455
H4 H25 2.9827 no . 1_455
H4 H26 3.2460 no . 1_455
H4 H31 3.4720 no . .
H4 H38A 3.0854 no . .
H6 C37 3.2146 no . 3_545
H6 H37B 3.2709 no . 3_545
H6 H37C 2.3782 no . 3_545
H7A C52 3.3330 no . 4_455
H7A C53 2.9188 no . 4_455
H7A H23A 3.0936 no . 2_456
H7A H52 3.1435 no . 4_455
H7A H53A 2.6742 no . 4_455
H7A H53B 2.4612 no . 4_455
H7A H57B 3.2580 no . 3_545
H7A H58B 3.5366 no . 3_545
H7B C23 3.2310 no . 2_456
H7B C24 3.3299 no . 2_456
H7B C40 3.4569 no . 4_455
H7B H23A 2.5019 no . 2_456
H7B H23B 3.5230 no . 2_456
H7B H24A 3.1676 no . 2_456
H7B H24B 3.0426 no . 2_456
H7B H39 3.2857 no . 4_455
H7B H40A 3.3532 no . 4_455
H7B H40C 2.8448 no . 4_455
H7B H52 3.5979 no . 4_455
H7B H53B 3.0733 no . 4_455
H7C C40 3.2637 no . 4_455
H7C C52 3.5696 no . 4_455
H7C C57 3.5183 no . 3_545
H7C C58 3.2489 no . 3_545
H7C H39 3.2836 no . 4_455
H7C H40A 2.7242 no . 4_455
H7C H40C 3.0587 no . 4_455
H7C H52 2.9976 no . 4_455
H7C H53B 3.3870 no . 4_455
H7C H57B 2.8976 no . 3_545
H7C H58B 2.3883 no . 3_545
H8A F32 2.8246 no . .
H8A O31 2.7635 no . .
H8A C11 3.5764 no . 3_545
H8A C36 3.5845 no . 3_545
H8A C38 3.4784 no . 3_545
H8A H1B 3.3149 no . 1_455
H8A H10C 3.5872 no . 3_545
H8A H11A 3.3850 no . 3_545
H8A H11C 2.8855 no . 3_545
H8A H31 3.5306 no . .
H8A H31A 2.5094 no . .
H8A H31B 2.6587 no . .
H8A H36 3.1762 no . 3_545
H8A H37C 2.8902 no . 3_545
H8A H38C 2.6834 no . 3_545
H8B F32 3.0479 no . .
H8B O1 2.9396 no . 1_455
H8B C11 3.3426 no . 3_545
H8B H1B 2.5404 no . 1_455
H8B H11A 3.4245 no . 3_545
H8B H11C 2.5089 no . 3_545
H8B H31A 3.4278 no . .
H8B H33 3.5023 no . 3_445
H8B H57B 2.9220 no . 3_545
H8C C11 3.5992 no . 3_545
H8C C36 3.0636 no . 3_545
H8C C37 3.2583 no . 3_545
H8C C38 3.5656 no . 3_545
H8C C57 3.3046 no . 3_545
H8C H11A 3.2295 no . 3_545
H8C H11C 3.0960 no . 3_545
H8C H36 2.3177 no . 3_545
H8C H37B 3.4230 no . 3_545
H8C H37C 2.7940 no . 3_545
H8C H38C 3.1401 no . 3_545
H8C H51 3.5645 no . 3_545
H8C H56 3.5711 no . 3_545
H8C H57B 2.4401 no . 3_545
H8C H58B 3.4409 no . 3_545
H10A C28 3.2809 no . 2_456
H10A H28A 2.5778 no . 2_456
H10A H28B 3.0999 no . 2_456
H10A H40B 3.1839 no . 3_455
H10A H40C 3.2421 no . 3_455
H10A H54A 2.9705 no . 3_555
H10A H55 3.3340 no . 3_555
H10B C38 3.4646 no . .
H10B H24A 3.4661 no . 1_455
H10B H31A 3.4369 no . 3_555
H10B H38A 3.0103 no . .
H10B H38C 3.0305 no . .
H10B H40B 3.4481 no . 3_455
H10B H40C 3.5607 no . 3_455
H10B H41A 3.2905 no . 3_455
H10B H41C 3.1359 no . 3_455
H10C F32 2.5047 no . 3_555
H10C O31 3.0909 no . 3_555
H10C C55 3.3989 no . 3_555
H10C H1B 3.5046 no . 3_655
H10C H8A 3.5872 no . 3_555
H10C H31 3.1207 no . 3_555
H10C H31A 2.3521 no . 3_555
H10C H40B 3.0670 no . 3_455
H10C H41A 3.4852 no . 3_455
H10C H54A 3.5238 no . 3_555
H10C H55 2.7048 no . 3_555
H11A F31 3.0196 no . .
H11A C8 3.5414 no . 3_555
H11A C38 3.5562 no . .
H11A H8A 3.3850 no . 3_555
H11A H8B 3.4245 no . 3_555
H11A H8C 3.2295 no . 3_555
H11A H31 3.5252 no . .
H11A H36 3.3727 no . .
H11A H38A 3.0507 no . .
H11A H38C 3.3229 no . .
H11A H56 2.7209 no . .
H11B O31 2.8465 no . .
H11B C33 3.3726 no . 1_655
H11B C34 3.3419 no . 1_655
H11B H31A 3.4012 no . .
H11B H31B 2.9827 no . .
H11B H33 2.9459 no . 1_655
H11B H34 2.8690 no . 1_655
H11B H56 2.7826 no . .
H11C F32 2.9953 no . 3_555
H11C O1 3.1037 no . 3_655
H11C C8 2.9900 no . 3_555
H11C H1B 2.5588 no . 3_655
H11C H8A 2.8855 no . 3_555
H11C H8B 2.5089 no . 3_555
H11C H8C 3.0960 no . 3_555
H11C H31A 3.4669 no . 3_555
H11C H33 3.0692 no . 1_655
H11C H56 3.5338 no . .
H21 H24B 2.7788 no . 2_456
H21 H28B 3.4549 no . 2_456
H22 C28 3.5874 no . 2_456
H22 H24B 3.5443 no . 2_456
H22 H27A 3.0566 no . 2_456
H22 H28B 2.9338 no . 2_456
H23A C7 3.2264 no . 2_556
H23A C53 3.5905 no . 3_555
H23A H7A 3.0936 no . 2_556
H23A H7B 2.5019 no . 2_556
H23A H27A 2.8777 no . 2_456
H23A H53B 2.6099 no . 3_555
H23B H7B 3.5230 no . 2_556
H23B H39 3.0703 no . 3_555
H23B H41C 3.0727 no . 3_555
H23B H53B 2.7688 no . 3_555
H23B H54A 3.5412 no . 3_555
H24A C39 3.3300 no . 3_555
H24A C40 3.2829 no . 3_555
H24A C41 3.0976 no . 3_555
H24A H7B 3.1676 no . 2_556
H24A H10B 3.4661 no . 1_655
H24A H28A 3.5541 no . 2_556
H24A H39 3.1025 no . 3_555
H24A H40C 2.5146 no . 3_555
H24A H41C 2.2432 no . 3_555
H24B C21 3.0177 no . 2_556
H24B C22 3.5024 no . 2_556
H24B H7B 3.0426 no . 2_556
H24B H21 2.7788 no . 2_556
H24B H22 3.5443 no . 2_556
H24B H28A 3.4549 no . 2_556
H24B H40C 3.5123 no . 3_555
H25 F2 2.9369 no . .
H25 C38 3.5709 no . 1_655
H25 H1 2.9618 no . .
H25 H4 2.9827 no . 1_655
H25 H38A 2.9509 no . 1_655
H25 H38B 3.3110 no . 1_655
H25 H41C 3.1815 no . 3_555
H26 F2 2.4868 no . .
H26 O1 3.5792 no . .
H26 C37 3.3104 no . 3_545
H26 H1A 2.8764 no . .
H26 H1 2.4587 no . .
H26 H3 3.1154 no . 1_655
H26 H4 3.2460 no . 1_655
H26 H37A 2.9750 no . 3_545
H26 H37C 2.8130 no . 3_545
H27A C22 3.0718 no . 2_556
H27A C23 3.3945 no . 2_556
H27A H3 3.4382 no . 1_655
H27A H22 3.0566 no . 2_556
H27A H23A 2.8777 no . 2_556
H27A H53B 3.2255 no . 4_555
H27A H54A 2.9736 no . 4_555
H27B C37 3.0806 no . 3_545
H27B C53 3.4042 no . 4_555
H27B C54 3.1330 no . 4_555
H27B H37A 3.0204 no . 3_545
H27B H37B 2.8121 no . 3_545
H27B H37C 2.8861 no . 3_545
H27B H53A 3.1006 no . 4_555
H27B H53B 3.3465 no . 4_555
H27B H54A 2.5396 no . 4_555
H27B H54B 3.1012 no . 4_555
H28A C10 3.5277 no . 2_556
H28A H10A 2.5778 no . 2_556
H28A H24A 3.5541 no . 2_456
H28A H24B 3.4549 no . 2_456
H28A H40C 2.8238 no . 4_455
H28A H54A 2.7660 no . 4_555
H28B C22 3.4244 no . 2_556
H28B H10A 3.0999 no . 2_556
H28B H21 3.4549 no . 2_556
H28B H22 2.9338 no . 2_556
H31 Ir31 3.32(15) no . .
H31 F2 3.24(15) no . 1_455
H31 F31 1.76(15) no . .
H31 O1 2.78(15) no . 1_455
H31 C3 3.34(16) no . .
H31 C4 3.34(15) no . .
H31 C55 3.15(16) no . .
H31 C56 3.34(15) no . .
H31 H1A 2.73(16) no . 1_455
H31 H1B 1.98(18) no . 1_455
H31 H3 3.4788 no . .
H31 H4 3.4720 no . .
H31 H8A 3.5306 no . .
H31 H10C 3.1207 no . 3_545
H31 H11A 3.5252 no . .
H31 H55 2.4157 no . .
H31 H56 2.7799 no . .
H31A F1 3.47(11) no . .
H31A F31 3.49(9) no . .
H31A C8 3.35(15) no . .
H31A C10 3.27(12) no . 3_545
H31A C55 3.44(15) no . .
H31A C56 3.58(14) no . .
H31A H1B 3.13(12) no . 1_455
H31A H8A 2.5094 no . .
H31A H8B 3.4278 no . .
H31A H10B 3.4369 no . 3_545
H31A H10C 2.3521 no . 3_545
H31A H11B 3.4012 no . .
H31A H11C 3.4669 no . 3_545
H31A H34 3.1886 no . 1_655
H31A H38C 3.5983 no . 3_545
H31A H40B 3.2282 no . 1_655
H31A H41A 2.9601 no . 1_655
H31A H55 2.8804 no . .
H31A H56 3.1212 no . .
H31B Ir1 3.29(18) no . .
H31B F1 1.67(18) no . .
H31B F2 3.49(14) no . .
H31B N2 3.52(16) no . .
H31B C1 3.13(17) no . .
H31B C8 3.55(19) no . .
H31B C34 3.25(19) no . 1_655
H31B C41 3.24(17) no . 1_655
H31B H1 2.68(19) no . .
H31B H8A 2.6587 no . .
H31B H11B 2.9827 no . .
H31B H34 2.8804 no . 1_655
H31B H38C 3.1936 no . 3_545
H31B H41A 2.3227 no . 1_655
H31B H41B 3.4868 no . 1_655
H33 O1 2.6162 no . 3_555
H33 C11 3.4638 no . 1_455
H33 H1A 3.4334 no . 3_555
H33 H1B 3.1231 no . 3_555
H33 H8B 3.5023 no . 3_455
H33 H11B 2.9459 no . 1_455
H33 H11C 3.0692 no . 1_455
H34 O31 2.5635 no . 1_455
H34 C55 3.4978 no . 1_455
H34 C56 2.7789 no . 1_455
H34 C57 3.1024 no . 1_455
H34 H11B 2.8690 no . 1_455
H34 H31A 3.1886 no . 1_455
H34 H31B 2.8804 no . 1_455
H34 H56 2.6467 no . 1_455
H34 H57A 2.7652 no . 1_455
H34 H57B 3.1945 no . 1_455
H36 C8 3.1421 no . 3_555
H36 H8A 3.1762 no . 3_555
H36 H8C 2.3177 no . 3_555
H36 H11A 3.3727 no . .
H37A O1 2.5351 no . 3_555
H37A H1A 2.6419 no . 3_555
H37A H1B 3.4794 no . 3_555
H37A H3 3.5351 no . 3_455
H37A H26 2.9750 no . 3_555
H37A H27B 3.0204 no . 3_555
H37A H53A 3.0904 no . 2_455
H37B C54 3.4470 no . 2_455
H37B H6 3.2709 no . 3_555
H37B H8C 3.4230 no . 3_555
H37B H27B 2.8121 no . 3_555
H37B H53A 2.8895 no . 2_455
H37B H54B 2.7172 no . 2_455
H37B H58A 3.0881 no . 2_455
H37C F1 3.4424 no . 3_555
H37C C6 3.1291 no . 3_555
H37C C8 3.0759 no . 3_555
H37C C26 3.4500 no . 3_555
H37C C27 3.5902 no . 3_555
H37C H1A 3.4760 no . 3_555
H37C H6 2.3782 no . 3_555
H37C H8A 2.8902 no . 3_555
H37C H8C 2.7940 no . 3_555
H37C H26 2.8130 no . 3_555
H37C H27B 2.8861 no . 3_555
H38A F2 3.1370 no . 1_455
H38A H1 3.4746 no . 1_455
H38A H4 3.0854 no . .
H38A H10B 3.0103 no . .
H38A H11A 3.0507 no . .
H38A H25 2.9509 no . 1_455
H38A H41C 3.3379 no . 3_455
H38B O1 2.7072 no . 3_555
H38B C41 3.2029 no . 3_455
H38B H1A 2.8924 no . 3_555
H38B H1B 3.4460 no . 3_555
H38B H25 3.3110 no . 1_455
H38B H41A 3.1856 no . 3_455
H38B H41B 3.0106 no . 3_455
H38B H41C 2.8767 no . 3_455
H38C O31 3.5274 no . 3_555
H38C C8 3.3515 no . 3_555
H38C C41 3.1305 no . 3_455
H38C H8A 2.6834 no . 3_555
H38C H8C 3.1401 no . 3_555
H38C H10B 3.0305 no . .
H38C H11A 3.3229 no . .
H38C H31A 3.5983 no . 3_555
H38C H31B 3.1936 no . 3_555
H38C H41A 2.6469 no . 3_455
H38C H41B 3.2811 no . 3_455
H38C H41C 2.9705 no . 3_455
H39 H7B 3.2857 no . 4_454
H39 H7C 3.2836 no . 4_454
H39 H23B 3.0703 no . 3_545
H39 H24A 3.1025 no . 3_545
H39 H58B 3.5636 no . 2_455
H40A C7 3.4731 no . 4_454
H40A C54 3.5357 no . 1_455
H40A C58 3.4626 no . 2_455
H40A H7B 3.3532 no . 4_454
H40A H7C 2.7242 no . 4_454
H40A H54A 3.5176 no . 1_455
H40A H54B 2.9294 no . 1_455
H40A H57A 2.9970 no . 1_455
H40A H58B 2.6013 no . 2_455
H40B O31 3.1260 no . 1_455
H40B C10 3.4189 no . 3_445
H40B C54 3.2520 no . 1_455
H40B C55 2.9426 no . 1_455
H40B C56 3.2514 no . 1_455
H40B H10A 3.1839 no . 3_445
H40B H10B 3.4481 no . 3_445
H40B H10C 3.0670 no . 3_445
H40B H31A 3.2282 no . 1_455
H40B H54A 3.1044 no . 1_455
H40B H54B 3.0881 no . 1_455
H40B H55 3.1372 no . 1_455
H40B H56 3.5891 no . 1_455
H40B H57A 3.3873 no . 1_455
H40C C7 3.4036 no . 4_454
H40C C24 3.3921 no . 3_545
H40C H7B 2.8448 no . 4_454
H40C H7C 3.0587 no . 4_454
H40C H10A 3.2421 no . 3_445
H40C H10B 3.5607 no . 3_445
H40C H24A 2.5146 no . 3_545
H40C H24B 3.5123 no . 3_545
H40C H28A 2.8238 no . 4_454
H40C H54A 3.4733 no . 1_455
H41A F1 3.2025 no . 1_455
H41A F2 3.2986 no . 1_455
H41A O31 2.4712 no . 1_455
H41A C38 3.3213 no . 3_445
H41A H1 2.7257 no . 1_455
H41A H10B 3.2905 no . 3_445
H41A H10C 3.4852 no . 3_445
H41A H31A 2.9601 no . 1_455
H41A H31B 2.3227 no . 1_455
H41A H38B 3.1856 no . 3_445
H41A H38C 2.6469 no . 3_445
H41B F2 2.5754 no . 1_455
H41B O1 3.2177 no . 1_455
H41B C38 3.5896 no . 3_445
H41B H1A 2.7219 no . 1_455
H41B H1B 3.4621 no . 1_455
H41B H1 2.4004 no . 1_455
H41B H31B 3.4868 no . 1_455
H41B H38B 3.0106 no . 3_445
H41B H38C 3.2811 no . 3_445
H41C C23 3.5935 no . 3_545
H41C C24 3.0864 no . 3_545
H41C C25 3.5482 no . 3_545
H41C C38 3.2364 no . 3_445
H41C H10B 3.1359 no . 3_445
H41C H23B 3.0727 no . 3_545
H41C H24A 2.2432 no . 3_545
H41C H25 3.1815 no . 3_545
H41C H38A 3.3379 no . 3_445
H41C H38B 2.8767 no . 3_445
H41C H38C 2.9705 no . 3_445
H51 C58 3.5164 no . 2_455
H51 H8C 3.5645 no . 3_555
H51 H54B 3.5245 no . 2_455
H51 H57A 2.9284 no . 2_455
H51 H58A 2.8853 no . 2_455
H51 H58B 3.5577 no . 2_455
H52 C7 3.4223 no . 4_454
H52 C58 3.2977 no . 2_455
H52 H7A 3.1435 no . 4_454
H52 H7B 3.5979 no . 4_454
H52 H7C 2.9976 no . 4_454
H52 H57A 3.3391 no . 2_455
H52 H58A 3.1973 no . 2_455
H52 H58B 2.6951 no . 2_455
H53A C7 3.5725 no . 4_454
H53A C37 3.4444 no . 2_555
H53A H7A 2.6742 no . 4_454
H53A H27B 3.1006 no . 4_554
H53A H37A 3.0904 no . 2_555
H53A H37B 2.8895 no . 2_555
H53B C7 3.1203 no . 4_454
H53B C23 3.1447 no . 3_545
H53B H7A 2.4612 no . 4_454
H53B H7B 3.0733 no . 4_454
H53B H7C 3.3870 no . 4_454
H53B H23A 2.6099 no . 3_545
H53B H23B 2.7688 no . 3_545
H53B H27A 3.2255 no . 4_554
H53B H27B 3.3465 no . 4_554
H54A C27 3.0752 no . 4_554
H54A C28 3.3627 no . 4_554
H54A C40 3.5550 no . 1_655
H54A H10A 2.9705 no . 3_545
H54A H10C 3.5238 no . 3_545
H54A H23B 3.5412 no . 3_545
H54A H27A 2.9736 no . 4_554
H54A H27B 2.5396 no . 4_554
H54A H28A 2.7660 no . 4_554
H54A H40A 3.5176 no . 1_655
H54A H40B 3.1044 no . 1_655
H54A H40C 3.4733 no . 1_655
H54B C40 3.3770 no . 1_655
H54B H27B 3.1012 no . 4_554
H54B H37B 2.7172 no . 2_555
H54B H40A 2.9294 no . 1_655
H54B H40B 3.0881 no . 1_655
H54B H51 3.5245 no . 2_555
H55 F32 2.5846 no . .
H55 O31 3.4794 no . .
H55 C10 3.4401 no . 3_545
H55 H10A 3.3340 no . 3_545
H55 H10C 2.7048 no . 3_545
H55 H31 2.4157 no . .
H55 H31A 2.8804 no . .
H55 H40B 3.1372 no . 1_655
H56 F32 3.2090 no . .
H56 O31 3.1625 no . .
H56 C11 3.1550 no . .
H56 C34 3.5393 no . 1_655
H56 H8C 3.5711 no . 3_555
H56 H11A 2.7209 no . .
H56 H11B 2.7826 no . .
H56 H11C 3.5338 no . .
H56 H31 2.7799 no . .
H56 H31A 3.1212 no . .
H56 H34 2.6467 no . 1_655
H56 H40B 3.5891 no . 1_655
H57A C34 3.1690 no . 1_655
H57A C51 2.9686 no . 2_555
H57A C52 3.2423 no . 2_555
H57A H34 2.7652 no . 1_655
H57A H40A 2.9970 no . 1_655
H57A H40B 3.3873 no . 1_655
H57A H51 2.9284 no . 2_555
H57A H52 3.3391 no . 2_555
H57A H58B 3.5156 no . 2_555
H57B C7 3.4334 no . 3_555
H57B C8 3.0839 no . 3_555
H57B H7A 3.2580 no . 3_555
H57B H7C 2.8976 no . 3_555
H57B H8B 2.9220 no . 3_555
H57B H8C 2.4401 no . 3_555
H57B H34 3.1945 no . 1_655
H58A N32 3.5726 no . 2_555
H58A C31 3.5192 no . 2_555
H58A C51 3.4372 no . 2_555
H58A H37B 3.0881 no . 2_555
H58A H51 2.8853 no . 2_555
H58A H52 3.1973 no . 2_555
H58B N35 3.5187 no . 2_555
H58B C7 3.3213 no . 3_555
H58B C40 3.4743 no . 2_555
H58B C52 3.3222 no . 2_555
H58B H7A 3.5366 no . 3_555
H58B H7C 2.3883 no . 3_555
H58B H8C 3.4409 no . 3_555
H58B H39 3.5636 no . 2_555
H58B H40A 2.6013 no . 2_555
H58B H51 3.5577 no . 2_555
H58B H52 2.6951 no . 2_555
H58B H57A 3.5156 no . 2_455

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1A F2 . . . 2.830(7) 0.98(5) 1.86(5) 170(6) no
O1 H1B F32 . . 1_655 2.815(6) 0.98(7) 1.87(8) 161(10) no
O31 H31B F1 . . . 2.597(7) 0.98(15) 1.67(18) 156(21) no

#==============================================================================
# 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
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 1000755'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_11




_chemical_formula_sum            'C18 H28 F3 Ir N2'
_chemical_formula_moiety         'C18 H28 F3 Ir N2'
_chemical_formula_weight         521.65
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_Int_Tables_number      62
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,1/2-Y,+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,1/2-Z
7 -X,1/2+Y,-Z
8 1/2+X,+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   14.237(2)
_cell_length_b                   14.568(3)
_cell_length_c                   8.8236(17)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     1830.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3820
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      25.35
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          ?
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016.00
_exptl_absorpt_coefficient_mu    7.347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.509
_exptl_absorpt_correction_T_max  1.000

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

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            23527
_diffrn_reflns_av_R_equivalents  0.1093
_diffrn_reflns_theta_min         2.699
_diffrn_reflns_theta_max         25.476
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_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             1775
_reflns_number_gt                1517
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0874
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         1775
_refine_ls_number_parameters     117
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0606P)²+0.0000P] 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          0.000
_refine_diff_density_max         2.99
_refine_diff_density_min         -1.00
_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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.48665(2) 0.75 0.66616(3) 0.02122(15) Uani 1 4 0 d . . .
F1 F 0.6804(4) 0.75 0.5414(6) 0.069(2) Uani 1 4 0 d . . .
F2 F 0.5864(3) 0.6771(3) 0.4012(5) 0.0622(13) Uani 1 8 0 d . . .
N2 N 0.3443(3) 0.6764(3) 0.4326(5) 0.0239(10) Uani 1 8 0 d . . .
C1 C 0.3860(5) 0.75 0.4977(9) 0.0236(15) Uani 1 4 0 d . . .
C3 C 0.2788(4) 0.7038(4) 0.3278(6) 0.0287(12) Uani 1 8 0 d . . .
C4 C 0.3679(4) 0.5801(3) 0.4693(6) 0.0270(12) Uani 1 8 0 d . . .
C5 C 0.4138(5) 0.5326(4) 0.3360(6) 0.0314(13) Uani 1 8 0 d . . .
C6 C 0.2814(5) 0.5289(4) 0.5235(8) 0.0416(16) Uani 1 8 0 d . . .
C7 C 0.5891(6) 0.75 0.4972(9) 0.0259(15) Uani 1 4 0 d . . .
C11 C 0.5829(5) 0.7015(4) 0.8416(6) 0.0283(13) Uani 1 8 0 d . . .
C12 C 0.5342(5) 0.6443(4) 0.9592(7) 0.0382(15) Uani 1 8 0 d . . .
C13 C 0.4309(6) 0.6437(9) 0.9522(12) 0.104(4) Uani 1 8 0 d . . .
C14 C 0.3847(6) 0.7024(5) 0.8341(7) 0.0442(17) Uani 1 8 0 d . . .
H3 H 0.24068 0.66495 0.26698 0.0344 Uiso 1 8 0 calc R . .
H4 H 0.41423 0.58083 0.55452 0.0324 Uiso 1 8 0 calc R . .
H5A H 0.47128 0.56547 0.3079 0.0377 Uiso 1 8 0 calc R . .
H5B H 0.37039 0.53217 0.24981 0.0377 Uiso 1 8 0 calc R . .
H5C H 0.42952 0.46927 0.36388 0.0377 Uiso 1 8 0 calc R . .
H6A H 0.23627 0.52384 0.44006 0.0499 Uiso 1 8 0 calc R . .
H6B H 0.25266 0.56245 0.60778 0.0499 Uiso 1 8 0 calc R . .
H6C H 0.29949 0.46735 0.55749 0.0499 Uiso 1 8 0 calc R . .
H12A H 0.55665 0.58026 0.94963 0.0459 Uiso 1 8 0 calc R . .
H12B H 0.55323 0.66672 1.06057 0.0459 Uiso 1 8 0 calc R . .
H13A H 0.40675 0.66302 1.05245 0.1243 Uiso 1 8 0 calc R . .
H13B H 0.4103 0.57958 0.93581 0.1243 Uiso 1 8 0 calc R . .
H11 H 0.61566 0.67077 0.76268 0.0340 Uiso 1 8 0 calc R . .
H14 H 0.35317 0.67217 0.7534 0.0530 Uiso 1 8 0 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_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 C1 2.065(8) yes . .
Ir1 C7 2.086(8) yes . .
Ir1 C11 2.185(6) yes . .
Ir1 C11 2.185(6) yes . 3_565
Ir1 C14 2.187(7) yes . .
Ir1 C14 2.187(7) yes . 3_565
F1 C7 1.357(10) yes . .
F2 C7 1.359(7) yes . .
N2 C1 1.354(6) yes . .
N2 C3 1.372(7) yes . .
N2 C4 1.479(7) yes . .
C3 C3 1.347(8) yes . 3_565
C4 C5 1.514(8) yes . .
C4 C6 1.516(9) yes . .
C11 C11 1.412(9) yes . 3_565
C11 C12 1.502(9) yes . .
C12 C13 1.472(11) yes . .
C13 C14 1.499(13) yes . .
C14 C14 1.387(11) yes . 3_565
C3 H3 0.950 no . .
C4 H4 1.000 no . .
C5 H5A 0.980 no . .
C5 H5B 0.980 no . .
C5 H5C 0.980 no . .
C6 H6A 0.980 no . .
C6 H6B 0.980 no . .
C6 H6C 0.980 no . .
C11 H11 0.950 no . .
C12 H12A 0.990 no . .
C12 H12B 0.990 no . .
C13 H13A 0.990 no . .
C13 H13B 0.990 no . .
C14 H14 0.950 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
C1 Ir1 C7 88.3(3) yes . . .
C1 Ir1 C11 160.99(16) yes . . .
C1 Ir1 C11 160.99(16) yes . . 3_565
C1 Ir1 C14 91.6(3) yes . . .
C1 Ir1 C14 91.6(3) yes . . 3_565
C7 Ir1 C11 93.9(3) yes . . .
C7 Ir1 C11 93.9(3) yes . . 3_565
C7 Ir1 C14 161.5(2) yes . . .
C7 Ir1 C14 161.5(2) yes . . 3_565
C11 Ir1 C11 37.7(2) yes . . 3_565
C11 Ir1 C14 80.4(3) yes . . .
C11 Ir1 C14 92.2(2) yes . . 3_565
C11 Ir1 C14 92.2(2) yes 3_565 . .
C11 Ir1 C14 80.4(3) yes 3_565 . 3_565
C14 Ir1 C14 37.0(3) yes . . 3_565
C1 N2 C3 110.7(5) yes . . .
C1 N2 C4 124.0(5) yes . . .
C3 N2 C4 125.3(4) yes . . .
Ir1 C1 N2 127.6(3) yes . . .
Ir1 C1 N2 127.6(3) yes . . 3_565
N2 C1 N2 104.8(6) yes . . 3_565
N2 C3 C3 106.9(5) yes . . 3_565
N2 C4 C5 111.2(4) yes . . .
N2 C4 C6 110.5(5) yes . . .
C5 C4 C6 111.8(5) yes . . .
Ir1 C7 F1 117.7(5) yes . . .
Ir1 C7 F2 115.2(4) yes . . .
Ir1 C7 F2 115.2(4) yes . . 3_565
F1 C7 F2 101.9(5) yes . . .
F1 C7 F2 101.9(5) yes . . 3_565
F2 C7 F2 102.8(6) yes . . 3_565
Ir1 C11 C11 71.1(3) yes . . 3_565
Ir1 C11 C12 112.3(4) yes . . .
C11 C11 C12 123.7(5) yes 3_565 . .
C11 C12 C13 115.9(7) yes . . .
C12 C13 C14 117.7(8) yes . . .
Ir1 C14 C13 111.1(6) yes . . .
Ir1 C14 C14 71.5(4) yes . . 3_565
C13 C14 C14 124.8(7) yes . . 3_565
N2 C3 H3 126.548 no . . .
C3 C3 H3 126.543 no 3_565 . .
N2 C4 H4 107.720 no . . .
C5 C4 H4 107.724 no . . .
C6 C4 H4 107.719 no . . .
C4 C5 H5A 109.475 no . . .
C4 C5 H5B 109.470 no . . .
C4 C5 H5C 109.471 no . . .
H5A C5 H5B 109.472 no . . .
H5A C5 H5C 109.470 no . . .
H5B C5 H5C 109.469 no . . .
C4 C6 H6A 109.463 no . . .
C4 C6 H6B 109.467 no . . .
C4 C6 H6C 109.468 no . . .
H6A C6 H6B 109.477 no . . .
H6A C6 H6C 109.477 no . . .
H6B C6 H6C 109.476 no . . .
Ir1 C11 H11 86.613 no . . .
C11 C11 H11 118.136 no 3_565 . .
C12 C11 H11 118.145 no . . .
C11 C12 H12A 108.321 no . . .
C11 C12 H12B 108.322 no . . .
C13 C12 H12A 108.321 no . . .
C13 C12 H12B 108.314 no . . .
H12A C12 H12B 107.415 no . . .
C12 C13 H13A 107.894 no . . .
C12 C13 H13B 107.891 no . . .
C14 C13 H13A 107.889 no . . .
C14 C13 H13B 107.885 no . . .
H13A C13 H13B 107.189 no . . .
Ir1 C14 H14 87.299 no . . .
C13 C14 H14 117.629 no . . .
C14 C14 H14 117.617 no 3_565 . .

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
C1 Ir1 C7 F1 180.0 no . . . .
C1 Ir1 C7 F2 -59.7(4) no . . . .
C1 Ir1 C7 F2 59.7(4) no . . . 3_565
C7 Ir1 C1 N2 91.5(6) no . . . .
C7 Ir1 C1 N2 -91.5(6) no . . . 3_565
C1 Ir1 C14 C13 148.5(4) no . . . .
C1 Ir1 C14 C14 -90.5(3) no . . . 3_565
C14 Ir1 C1 N2 -70.0(6) no . . . .
C14 Ir1 C1 N2 107.0(6) no . . . 3_565
C1 Ir1 C14 C13 -148.5(4) no . . 3_565 3_565
C1 Ir1 C14 C14 90.5(3) no . . 3_565 .
C14 Ir1 C1 N2 -107.0(6) no 3_565 . . .
C14 Ir1 C1 N2 70.0(6) no 3_565 . . 3_565
C7 Ir1 C11 C11 91.3(2) no . . . 3_565
C7 Ir1 C11 C12 -149.1(3) no . . . .
C11 Ir1 C7 F1 -18.90(16) no . . . .
C11 Ir1 C7 F2 101.4(5) no . . . .
C11 Ir1 C7 F2 -139.2(4) no . . . 3_565
C7 Ir1 C11 C11 -91.3(2) no . . 3_565 .
C7 Ir1 C11 C12 149.1(3) no . . 3_565 3_565
C11 Ir1 C7 F1 18.90(16) no 3_565 . . .
C11 Ir1 C7 F2 139.2(4) no 3_565 . . .
C11 Ir1 C7 F2 -101.4(5) no 3_565 . . 3_565
C11 Ir1 C11 C11 0.0(3) no . . 3_565 .
C11 Ir1 C11 C12 -119.6(5) no . . 3_565 3_565
C11 Ir1 C11 C11 0.0(3) no 3_565 . . 3_565
C11 Ir1 C11 C12 119.6(5) no 3_565 . . .
C11 Ir1 C14 C13 -14.2(4) no . . . .
C11 Ir1 C14 C14 106.8(3) no . . . 3_565
C14 Ir1 C11 C11 -106.4(3) no . . . 3_565
C14 Ir1 C11 C12 13.2(3) no . . . .
C11 Ir1 C14 C13 50.2(4) no . . 3_565 3_565
C11 Ir1 C14 C14 -70.8(3) no . . 3_565 .
C14 Ir1 C11 C11 -71.2(3) no 3_565 . . 3_565
C14 Ir1 C11 C12 48.4(4) no 3_565 . . .
C11 Ir1 C14 C13 -50.2(4) no 3_565 . . .
C11 Ir1 C14 C14 70.8(3) no 3_565 . . 3_565
C14 Ir1 C11 C11 71.2(3) no . . 3_565 .
C14 Ir1 C11 C12 -48.4(4) no . . 3_565 3_565
C11 Ir1 C14 C13 14.2(4) no 3_565 . 3_565 3_565
C11 Ir1 C14 C14 -106.8(3) no 3_565 . 3_565 .
C14 Ir1 C11 C11 106.4(3) no 3_565 . 3_565 .
C14 Ir1 C11 C12 -13.2(3) no 3_565 . 3_565 3_565
C14 Ir1 C14 C13 121.0(6) no . . 3_565 3_565
C14 Ir1 C14 C14 0.0(3) no . . 3_565 .
C14 Ir1 C14 C13 -121.0(6) no 3_565 . . .
C14 Ir1 C14 C14 0.0(3) no 3_565 . . 3_565
C1 N2 C3 C3 -0.4(6) no . . . 3_565
C3 N2 C1 Ir1 178.2(5) no . . . .
C3 N2 C1 N2 0.7(7) no . . . 3_565
C1 N2 C4 C5 -112.9(6) no . . . .
C1 N2 C4 C6 122.4(6) no . . . .
C4 N2 C1 Ir1 -2.5(9) no . . . .
C4 N2 C1 N2 180.0(4) no . . . 3_565
C3 N2 C4 C5 66.3(6) no . . . .
C3 N2 C4 C6 -58.4(6) no . . . .
C4 N2 C3 C3 -179.7(4) no . . . 3_565
N2 C3 C3 N2 0.0(6) no . . 3_565 3_565
Ir1 C11 C11 Ir1 0.0 no . . 3_565 .
Ir1 C11 C11 C12 104.7(5) no . . 3_565 3_565
Ir1 C11 C12 C13 -10.0(6) no . . . .
C11 C11 C12 C13 71.6(8) no 3_565 . . .
C12 C11 C11 Ir1 -104.7(6) no . . 3_565 .
C12 C11 C11 C12 0.0(9) no . . 3_565 3_565
C11 C12 C13 C14 -2.4(11) no . . . .
C12 C13 C14 Ir1 13.4(11) no . . . .
C12 C13 C14 C14 -68.2(11) no . . . 3_565
Ir1 C14 C14 Ir1 0.0 no . . 3_565 .
Ir1 C14 C14 C13 -103.3(6) no . . 3_565 3_565
C13 C14 C14 Ir1 103.3(8) no . . 3_565 .
C13 C14 C14 C13 0.0(12) no . . 3_565 3_565

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 C4 3.464(5) no . .
Ir1 C4 3.464(5) no . 3_565
Ir1 C12 3.085(7) no . 3_565
Ir1 C13 3.065(11) no . 3_565
F1 C11 3.072(8) no . .
F1 C11 3.072(8) no . 3_565
F2 N2 3.458(7) no . .
F2 C1 3.161(8) no . .
F2 C4 3.470(7) no . .
F2 C5 3.287(8) no . .
N2 C4 3.579(7) no . 3_565
C1 C3 2.243(9) no . 3_565
C1 C4 2.501(5) no . 3_565
C1 C5 3.497(6) no . .
C1 C5 3.497(6) no . 3_565
C1 C6 3.556(7) no . .
C1 C6 3.556(7) no . 3_565
C3 C5 3.150(8) no . .
C3 C6 3.077(9) no . .
C11 C13 3.274(13) no . 3_565
C12 C12 3.080(9) no . 3_565
C12 C13 3.421(14) no . 3_565
C12 C14 3.276(10) no . 3_565
C13 C13 3.096(18) no . 3_565
F1 C14 3.186(9) no . 6_566
F1 C14 3.186(9) no . 8_556
F2 C3 3.426(7) no . 8_555
C3 F2 3.426(7) no . 8_455
C14 F1 3.186(9) no . 6_466
Ir1 H4 2.8472 no . .
Ir1 H4 2.8472 no . 3_565
Ir1 H11 2.3304 no . 3_565
Ir1 H14 2.3429 no . 3_565
F1 H11 2.4482 no . .
F1 H11 2.4482 no . 3_565
F2 H4 3.1317 no . .
F2 H5A 2.4517 no . .
F2 H11 3.2179 no . .
N2 H3 3.1070 no . 3_565
N2 H5A 2.6626 no . .
N2 H5B 2.6743 no . .
N2 H5C 3.3079 no . .
N2 H6A 2.7032 no . .
N2 H6B 2.6166 no . .
N2 H6C 3.3006 no . .
N2 H14 2.8344 no . .
N2 H14 3.5913 no . 3_565
C1 H3 3.1559 no . .
C1 H3 3.1559 no . 3_565
C1 H4 2.5468 no . .
C1 H4 2.5468 no . 3_565
C1 H5A 3.3919 no . .
C1 H5A 3.3919 no . 3_565
C1 H6B 3.4658 no . .
C1 H6B 3.4658 no . 3_565
C1 H14 2.5679 no . .
C1 H14 2.5679 no . 3_565
C3 H4 3.3057 no . .
C3 H5A 3.4062 no . .
C3 H5B 2.9026 no . .
C3 H6A 2.8666 no . .
C3 H6B 3.2369 no . .
C4 H3 2.8281 no . .
C4 H14 2.8506 no . .
C5 H3 3.1885 no . .
C5 H6A 2.6924 no . .
C5 H6B 3.3475 no . .
C5 H6C 2.7151 no . .
C6 H3 3.0637 no . .
C6 H5A 3.3477 no . .
C6 H5B 2.7270 no . .
C6 H5C 2.6800 no . .
C6 H14 3.0847 no . .
C7 H4 3.5394 no . .
C7 H4 3.5394 no . 3_565
C7 H5A 3.5819 no . .
C7 H5A 3.5819 no . 3_565
C7 H11 2.6386 no . .
C7 H11 2.6386 no . 3_565
C11 H12A 3.3398 no . 3_565
C11 H12B 2.7562 no . 3_565
C11 H13A 3.1731 no . .
C11 H13B 3.1445 no . .
C11 H14 3.3896 no . .
C12 H12B 2.9073 no . 3_565
C12 H13A 3.4417 no . 3_565
C12 H11 3.4076 no . 3_565
C12 H14 3.1783 no . .
C13 H12B 3.4020 no . 3_565
C13 H13A 2.9709 no . 3_565
C13 H11 3.1418 no . .
C13 H14 3.3900 no . 3_565
C14 H4 3.0656 no . .
C14 H6B 3.4173 no . .
C14 H12A 3.1933 no . .
C14 H12B 3.1654 no . .
C14 H13A 2.7666 no . 3_565
C14 H13B 3.3204 no . 3_565
C14 H11 3.3794 no . .
H3 H3 2.4779 no . 3_565
H3 H5B 2.6785 no . .
H3 H6A 2.5616 no . .
H3 H6B 3.3617 no . .
H4 H5A 2.3335 no . .
H4 H5B 2.8497 no . .
H4 H5C 2.3491 no . .
H4 H6A 2.8510 no . .
H4 H6B 2.3630 no . .
H4 H6C 2.3242 no . .
H4 H13B 3.3649 no . .
H4 H14 2.3676 no . .
H5A H6A 3.5948 no . .
H5A H6C 3.5882 no . .
H5B H6A 2.5453 no . .
H5B H6C 3.0465 no . .
H5C H6A 2.9417 no . .
H5C H6B 3.5797 no . .
H5C H6C 2.5192 no . .
H6B H14 2.5007 no . .
H6C H14 3.5320 no . .
H12A H13A 2.6136 no . .
H12A H13B 2.0872 no . .
H12A H11 2.2727 no . .
H12B H12B 2.4264 no . 3_565
H12B H13A 2.0874 no . .
H12B H13A 3.2413 no . 3_565
H12B H13B 2.6389 no . .
H12B H11 2.7753 no . .
H13A H13A 2.5342 no . 3_565
H13A H14 2.7500 no . .
H13B H11 3.5562 no . .
H13B H14 2.2520 no . .
H11 H11 2.3084 no . 3_565
H14 H14 2.2676 no . 3_565
Ir1 H5C 3.4202 no . 5_666
Ir1 H5C 3.4202 no . 7_656
F1 H3 3.1105 no . 6_565
F1 H3 3.1105 no . 8_555
F1 H6C 3.2967 no . 5_666
F1 H6C 3.2967 no . 7_656
F1 H13A 3.5603 no . 6_566
F1 H13A 3.5603 no . 8_556
F1 H14 3.2579 no . 6_566
F1 H14 3.2579 no . 8_556
F2 H3 3.5097 no . 6_565
F2 H3 2.6565 no . 8_555
F2 H5C 2.9827 no . 5_666
F2 H6C 2.6835 no . 5_666
F2 H12B 3.0463 no . 1_554
N2 H13A 3.4754 no . 1_554
C3 H12B 3.4017 no . 8_456
C3 H13A 3.0947 no . 1_554
C4 H5C 3.3167 no . 5_666
C5 H4 3.1072 no . 5_666
C5 H5C 3.4625 no . 5_666
C5 H6B 3.4041 no . 4_564
C5 H12A 3.0379 no . 5_666
C5 H13A 3.1434 no . 1_554
C5 H13B 3.5971 no . 1_554
C5 H11 3.1157 no . 5_666
C6 H3 3.5624 no . 4_565
C6 H5B 3.0745 no . 4_565
C6 H12A 3.2951 no . 8_456
C6 H13B 3.2475 no . 4_564
C7 H3 3.4097 no . 6_565
C7 H3 3.4097 no . 8_555
C7 H5C 3.4316 no . 5_666
C7 H5C 3.4316 no . 7_656
C7 H6C 3.5741 no . 5_666
C7 H6C 3.5741 no . 7_656
C11 H5B 3.5610 no . 5_666
C11 H5C 3.0835 no . 5_666
C11 H6B 3.1847 no . 8_556
C12 H5A 3.4037 no . 1_556
C12 H5B 3.4435 no . 5_666
C12 H5C 3.3365 no . 5_666
C12 H6A 3.4856 no . 8_556
C12 H6B 3.3836 no . 8_556
C12 H13B 3.4814 no . 5_667
C13 H5A 3.3887 no . 1_556
C13 H5B 3.2063 no . 1_556
C13 H6A 3.4108 no . 4_565
C13 H12A 3.3807 no . 5_667
H3 F1 3.1105 no . 6_465
H3 F2 3.5097 no . 6_465
H3 F2 2.6565 no . 8_455
H3 C6 3.5624 no . 4_564
H3 C7 3.4097 no . 6_465
H3 H6B 3.5994 no . 4_564
H3 H6C 2.7310 no . 4_564
H3 H12B 3.0722 no . 8_456
H3 H13A 3.0289 no . 1_554
H4 C5 3.1072 no . 5_666
H4 H4 3.5265 no . 5_666
H4 H5A 2.9449 no . 5_666
H4 H5C 2.4494 no . 5_666
H5A C12 3.4037 no . 1_554
H5A C13 3.3887 no . 1_554
H5A H4 2.9449 no . 5_666
H5A H5C 3.2616 no . 5_666
H5A H6C 3.5057 no . 5_666
H5A H12A 3.3937 no . 1_554
H5A H12A 3.1350 no . 5_666
H5A H12B 2.8809 no . 1_554
H5A H13A 2.8185 no . 1_554
H5A H13B 3.4022 no . 1_554
H5A H13B 3.4542 no . 5_666
H5B C6 3.0745 no . 4_564
H5B C11 3.5610 no . 5_666
H5B C12 3.4435 no . 5_666
H5B C13 3.2063 no . 1_554
H5B H6A 3.2313 no . 4_564
H5B H6B 2.5572 no . 4_564
H5B H6C 2.9545 no . 4_564
H5B H12A 2.6188 no . 5_666
H5B H13A 2.6332 no . 1_554
H5B H13B 2.9114 no . 1_554
H5B H11 2.9650 no . 5_666
H5C Ir1 3.4202 no . 5_666
H5C F2 2.9827 no . 5_666
H5C C4 3.3167 no . 5_666
H5C C5 3.4625 no . 5_666
H5C C7 3.4316 no . 5_666
H5C C11 3.0835 no . 5_666
H5C C12 3.3365 no . 5_666
H5C H4 2.4494 no . 5_666
H5C H5A 3.2616 no . 5_666
H5C H5C 3.2557 no . 5_666
H5C H6B 3.4709 no . 4_564
H5C H12A 2.8656 no . 5_666
H5C H13B 3.5636 no . 5_666
H5C H11 2.4130 no . 5_666
H6A C12 3.4856 no . 8_456
H6A C13 3.4108 no . 4_564
H6A H5B 3.2313 no . 4_565
H6A H6B 3.1939 no . 4_564
H6A H6C 3.4162 no . 4_564
H6A H12A 2.8570 no . 8_456
H6A H12B 3.3351 no . 8_456
H6A H13A 3.5411 no . 4_564
H6A H13B 2.5740 no . 4_564
H6A H14 3.5337 no . 4_564
H6B C5 3.4041 no . 4_565
H6B C11 3.1847 no . 8_456
H6B C12 3.3836 no . 8_456
H6B H3 3.5994 no . 4_565
H6B H5B 2.5572 no . 4_565
H6B H5C 3.4709 no . 4_565
H6B H6A 3.1939 no . 4_565
H6B H12A 2.8480 no . 8_456
H6B H12B 3.5462 no . 8_456
H6B H13B 3.4592 no . 4_564
H6B H11 2.7569 no . 8_456
H6C F1 3.2967 no . 5_666
H6C F2 2.6835 no . 5_666
H6C C7 3.5741 no . 5_666
H6C H3 2.7310 no . 4_565
H6C H5A 3.5057 no . 5_666
H6C H5B 2.9545 no . 4_565
H6C H6A 3.4162 no . 4_565
H6C H13A 3.4972 no . 4_564
H6C H13B 3.2467 no . 4_564
H12A C5 3.0379 no . 5_666
H12A C6 3.2951 no . 8_556
H12A C13 3.3807 no . 5_667
H12A H5A 3.3937 no . 1_556
H12A H5A 3.1350 no . 5_666
H12A H5B 2.6188 no . 5_666
H12A H5C 2.8656 no . 5_666
H12A H6A 2.8570 no . 8_556
H12A H6B 2.8480 no . 8_556
H12A H12A 2.9766 no . 5_667
H12A H13A 3.5821 no . 5_667
H12A H13B 2.5817 no . 5_667
H12B F2 3.0463 no . 1_556
H12B C3 3.4017 no . 8_556
H12B H3 3.0722 no . 8_556
H12B H5A 2.8809 no . 1_556
H12B H6A 3.3351 no . 8_556
H12B H6B 3.5462 no . 8_556
H13A F1 3.5603 no . 6_466
H13A N2 3.4754 no . 1_556
H13A C3 3.0947 no . 1_556
H13A C5 3.1434 no . 1_556
H13A H3 3.0289 no . 1_556
H13A H5A 2.8185 no . 1_556
H13A H5B 2.6332 no . 1_556
H13A H6A 3.5411 no . 4_565
H13A H6C 3.4972 no . 4_565
H13A H12A 3.5821 no . 5_667
H13B C5 3.5971 no . 1_556
H13B C6 3.2475 no . 4_565
H13B C12 3.4814 no . 5_667
H13B H5A 3.4022 no . 1_556
H13B H5A 3.4542 no . 5_666
H13B H5B 2.9114 no . 1_556
H13B H5C 3.5636 no . 5_666
H13B H6A 2.5740 no . 4_565
H13B H6B 3.4592 no . 4_565
H13B H6C 3.2467 no . 4_565
H13B H12A 2.5817 no . 5_667
H11 C5 3.1157 no . 5_666
H11 H5B 2.9650 no . 5_666
H11 H5C 2.4130 no . 5_666
H11 H6B 2.7569 no . 8_556
H11 H14 3.3845 no . 8_556
H14 F1 3.2579 no . 6_466
H14 H6A 3.5337 no . 4_565
H14 H11 3.3845 no . 8_456

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

#==============================================================================
# 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
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 1000756'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_13

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

_chemical_formula_sum            'C24 H36 F3 N2 Rh'
_chemical_formula_moiety         'C24 H36 F3 N2 Rh'
_chemical_formula_weight         512.46
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.0150(6)
_cell_length_b                   10.5165(9)
_cell_length_c                   12.2179(9)
_cell_angle_alpha                80.696(11)
_cell_angle_beta                 71.535(9)
_cell_angle_gamma                71.882(8)
_cell_volume                     1157.20(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4142
_cell_measurement_theta_min      1.76
_cell_measurement_theta_max      25.35
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             532.00
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_T_max  0.962

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

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            14247
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_theta_min         1.762
_diffrn_reflns_theta_max         25.426
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_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             4217
_reflns_number_gt                3658
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1281
_refine_ls_wR_factor_gt          0.1267
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4217
_refine_ls_number_parameters     271
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0731P)²+0.0000P] 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          0.000
_refine_diff_density_max         2.08
_refine_diff_density_min         -0.81
_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)
;
F F 0.0171 0.0103
;
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)
;
Rh Rh -1.1178 0.9187
;
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
Rh1 Rh 0.21999(3) 0.12521(3) 0.23486(3) 0.02963(15) Uani 1 2 d . . .
F1 F 0.1365(5) 0.3188(4) 0.0546(3) 0.0950(14) Uani 1 2 d . . .
F2 F 0.2285(6) 0.1280(4) -0.0082(3) 0.0953(15) Uani 1 2 d . . .
F3 F 0.3627(4) 0.2398(5) 0.0050(3) 0.0851(13) Uani 1 2 d . . .
N1 N -0.1067(4) 0.1785(4) 0.2544(3) 0.0337(8) Uani 1 2 d . . .
N3 N 0.0139(4) -0.0235(4) 0.2131(3) 0.0341(8) Uani 1 2 d . . .
C2 C 0.0295(5) 0.0923(4) 0.2347(4) 0.0316(9) Uani 1 2 d . . .
C4 C -0.1293(5) -0.0092(5) 0.2176(4) 0.0408(11) Uani 1 2 d . . .
C5 C -0.2047(5) 0.1159(5) 0.2440(4) 0.0412(11) Uani 1 2 d . . .
C6 C -0.1409(5) 0.3171(4) 0.2842(4) 0.0342(10) Uani 1 2 d . . .
C7 C -0.2061(6) 0.4195(5) 0.1981(4) 0.0460(12) Uani 1 2 d . . .
C8 C -0.2301(7) 0.5603(5) 0.2299(5) 0.0583(15) Uani 1 2 d . . .
C9 C -0.3284(6) 0.5835(5) 0.3529(5) 0.0550(14) Uani 1 2 d . . .
C10 C -0.2683(7) 0.4791(5) 0.4389(5) 0.0520(13) Uani 1 2 d . . .
C11 C -0.2420(6) 0.3372(5) 0.4066(4) 0.0422(11) Uani 1 2 d . . .
C12 C 0.1360(5) -0.1456(4) 0.1851(4) 0.0348(10) Uani 1 2 d . . .
C13 C 0.1724(6) -0.1783(5) 0.0610(4) 0.0439(11) Uani 1 2 d . . .
C14 C 0.3060(6) -0.2979(5) 0.0336(5) 0.0491(12) Uani 1 2 d . . .
C15 C 0.2821(7) -0.4196(5) 0.1149(5) 0.0629(16) Uani 1 2 d . . .
C16 C 0.2390(7) -0.3876(5) 0.2400(5) 0.0666(18) Uani 1 2 d . . .
C17 C 0.1088(6) -0.2644(5) 0.2679(5) 0.0494(13) Uani 1 2 d . . .
C18 C 0.2410(5) 0.2014(5) 0.0652(4) 0.0374(10) Uani 1 2 d . . .
C19 C 0.2298(5) -0.0018(5) 0.3965(4) 0.0420(12) Uani 1 2 d . . .
C20 C 0.1560(5) 0.1279(5) 0.4221(4) 0.0411(11) Uani 1 2 d . . .
C21 C 0.2153(6) 0.2286(6) 0.4516(5) 0.0556(14) Uani 1 2 d . . .
C22 C 0.3680(6) 0.2292(5) 0.3743(5) 0.0478(12) Uani 1 2 d . . .
C23 C 0.3940(5) 0.2001(4) 0.2506(4) 0.0349(10) Uani 1 2 d . . .
C24 C 0.4548(5) 0.0739(4) 0.2095(4) 0.0368(10) Uani 1 2 d . . .
C25 C 0.4972(5) -0.0544(5) 0.2804(5) 0.0504(13) Uani 1 2 d . . .
C26 C 0.3854(6) -0.0671(6) 0.3961(5) 0.0551(14) Uani 1 2 d . . .
H4 H -0.16693 -0.07604 0.2044 0.0490 Uiso 1 2 calc R . .
H5 H -0.30665 0.15501 0.25386 0.0494 Uiso 1 2 calc R . .
H6 H -0.04683 0.33361 0.28166 0.0410 Uiso 1 2 calc R . .
H7A H -0.13888 0.40611 0.11902 0.0552 Uiso 1 2 calc R . .
H7B H -0.30065 0.40711 0.1993 0.0552 Uiso 1 2 calc R . .
H8A H -0.27542 0.62648 0.17535 0.0699 Uiso 1 2 calc R . .
H8B H -0.13429 0.57439 0.22263 0.0699 Uiso 1 2 calc R . .
H9A H -0.33635 0.67385 0.37247 0.0660 Uiso 1 2 calc R . .
H9B H -0.42783 0.58003 0.35795 0.0660 Uiso 1 2 calc R . .
H10A H -0.33847 0.49212 0.51696 0.0624 Uiso 1 2 calc R . .
H10B H -0.17496 0.49067 0.44139 0.0624 Uiso 1 2 calc R . .
H11A H -0.19735 0.27118 0.46155 0.0506 Uiso 1 2 calc R . .
H11B H -0.33668 0.32215 0.41184 0.0506 Uiso 1 2 calc R . .
H12 H 0.22423 -0.12754 0.19391 0.0418 Uiso 1 2 calc R . .
H13A H 0.08804 -0.19846 0.04893 0.0527 Uiso 1 2 calc R . .
H13B H 0.19152 -0.0999 0.00823 0.0527 Uiso 1 2 calc R . .
H14A H 0.39158 -0.27521 0.04069 0.0589 Uiso 1 2 calc R . .
H14B H 0.32751 -0.31951 -0.04721 0.0589 Uiso 1 2 calc R . .
H15A H 0.20397 -0.4487 0.1014 0.0755 Uiso 1 2 calc R . .
H15B H 0.37326 -0.4943 0.09849 0.0755 Uiso 1 2 calc R . .
H16A H 0.32349 -0.37255 0.25627 0.0799 Uiso 1 2 calc R . .
H16B H 0.2145 -0.46545 0.29083 0.0799 Uiso 1 2 calc R . .
H17A H 0.02039 -0.28388 0.26304 0.0593 Uiso 1 2 calc R . .
H17B H 0.0906 -0.24219 0.34805 0.0593 Uiso 1 2 calc R . .
H19 H 0.17879 -0.05387 0.37772 0.0505 Uiso 1 2 calc R . .
H20 H 0.05659 0.15748 0.42105 0.0493 Uiso 1 2 calc R . .
H21A H 0.21832 0.20906 0.53298 0.0667 Uiso 1 2 calc R . .
H21B H 0.14757 0.31908 0.44539 0.0667 Uiso 1 2 calc R . .
H22A H 0.38264 0.31807 0.37441 0.0574 Uiso 1 2 calc R . .
H22B H 0.44156 0.16128 0.40705 0.0574 Uiso 1 2 calc R . .
H23 H 0.36673 0.27344 0.19803 0.0419 Uiso 1 2 calc R . .
H24 H 0.47128 0.0677 0.1293 0.0441 Uiso 1 2 calc R . .
H25A H 0.59151 -0.0613 0.2943 0.0605 Uiso 1 2 calc R . .
H25B H 0.51299 -0.13058 0.23534 0.0605 Uiso 1 2 calc R . .
H26A H 0.39692 -0.16357 0.42012 0.0661 Uiso 1 2 calc R . .
H26B H 0.40679 -0.02719 0.45447 0.0661 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_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
Rh1 C2 2.042(5) yes . .
Rh1 C18 2.067(5) yes . .
Rh1 C19 2.210(5) yes . .
Rh1 C20 2.174(5) yes . .
Rh1 C23 2.193(6) yes . .
Rh1 C24 2.173(5) yes . .
F1 C18 1.366(6) yes . .
F2 C18 1.331(8) yes . .
F3 C18 1.354(6) yes . .
N1 C2 1.354(5) yes . .
N1 C5 1.386(8) yes . .
N1 C6 1.469(6) yes . .
N3 C2 1.351(7) yes . .
N3 C4 1.379(7) yes . .
N3 C12 1.470(5) yes . .
C4 C5 1.331(6) yes . .
C6 C7 1.524(7) yes . .
C6 C11 1.522(6) yes . .
C7 C8 1.520(8) yes . .
C8 C9 1.522(8) yes . .
C9 C10 1.513(8) yes . .
C10 C11 1.527(8) yes . .
C12 C13 1.514(7) yes . .
C12 C17 1.512(6) yes . .
C13 C14 1.513(6) yes . .
C14 C15 1.520(7) yes . .
C15 C16 1.514(9) yes . .
C16 C17 1.519(7) yes . .
C19 C20 1.367(7) yes . .
C19 C26 1.493(7) yes . .
C20 C21 1.502(10) yes . .
C21 C22 1.523(7) yes . .
C22 C23 1.515(8) yes . .
C23 C24 1.380(6) yes . .
C24 C25 1.500(7) yes . .
C25 C26 1.516(7) yes . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 1.000 no . .
C7 H7A 0.990 no . .
C7 H7B 0.990 no . .
C8 H8A 0.990 no . .
C8 H8B 0.990 no . .
C9 H9A 0.990 no . .
C9 H9B 0.990 no . .
C10 H10A 0.990 no . .
C10 H10B 0.990 no . .
C11 H11A 0.990 no . .
C11 H11B 0.990 no . .
C12 H12 1.000 no . .
C13 H13A 0.990 no . .
C13 H13B 0.990 no . .
C14 H14A 0.990 no . .
C14 H14B 0.990 no . .
C15 H15A 0.990 no . .
C15 H15B 0.990 no . .
C16 H16A 0.990 no . .
C16 H16B 0.990 no . .
C17 H17A 0.990 no . .
C17 H17B 0.990 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C21 H21A 0.990 no . .
C21 H21B 0.990 no . .
C22 H22A 0.990 no . .
C22 H22B 0.990 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25A 0.990 no . .
C25 H25B 0.990 no . .
C26 H26A 0.990 no . .
C26 H26B 0.990 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
C2 Rh1 C18 87.3(2) yes . . .
C2 Rh1 C19 93.19(19) yes . . .
C2 Rh1 C20 93.2(2) yes . . .
C2 Rh1 C23 167.94(15) yes . . .
C2 Rh1 C24 155.19(18) yes . . .
C18 Rh1 C19 166.14(17) yes . . .
C18 Rh1 C20 157.49(18) yes . . .
C18 Rh1 C23 93.6(2) yes . . .
C18 Rh1 C24 92.15(19) yes . . .
C19 Rh1 C20 36.34(18) yes . . .
C19 Rh1 C23 88.7(2) yes . . .
C19 Rh1 C24 81.58(18) yes . . .
C20 Rh1 C23 81.3(2) yes . . .
C20 Rh1 C24 96.5(2) yes . . .
C23 Rh1 C24 36.85(17) yes . . .
C2 N1 C5 110.3(4) yes . . .
C2 N1 C6 123.1(4) yes . . .
C5 N1 C6 126.5(4) yes . . .
C2 N3 C4 110.8(3) yes . . .
C2 N3 C12 123.6(4) yes . . .
C4 N3 C12 125.6(4) yes . . .
Rh1 C2 N1 129.0(4) yes . . .
Rh1 C2 N3 126.3(3) yes . . .
N1 C2 N3 104.7(4) yes . . .
N3 C4 C5 107.0(5) yes . . .
N1 C5 C4 107.1(4) yes . . .
N1 C6 C7 112.4(4) yes . . .
N1 C6 C11 111.1(4) yes . . .
C7 C6 C11 110.5(3) yes . . .
C6 C7 C8 109.6(5) yes . . .
C7 C8 C9 111.6(4) yes . . .
C8 C9 C10 111.2(4) yes . . .
C9 C10 C11 111.4(5) yes . . .
C6 C11 C10 110.4(4) yes . . .
N3 C12 C13 112.1(4) yes . . .
N3 C12 C17 112.1(3) yes . . .
C13 C12 C17 111.0(4) yes . . .
C12 C13 C14 110.1(4) yes . . .
C13 C14 C15 111.2(4) yes . . .
C14 C15 C16 111.0(5) yes . . .
C15 C16 C17 112.2(5) yes . . .
C12 C17 C16 111.1(4) yes . . .
Rh1 C18 F1 113.0(3) yes . . .
Rh1 C18 F2 118.1(3) yes . . .
Rh1 C18 F3 118.9(4) yes . . .
F1 C18 F2 101.5(5) yes . . .
F1 C18 F3 99.5(4) yes . . .
F2 C18 F3 102.7(4) yes . . .
Rh1 C19 C20 70.4(3) yes . . .
Rh1 C19 C26 110.4(3) yes . . .
C20 C19 C26 124.3(6) yes . . .
Rh1 C20 C19 73.3(3) yes . . .
Rh1 C20 C21 108.2(3) yes . . .
C19 C20 C21 126.9(5) yes . . .
C20 C21 C22 113.6(5) yes . . .
C21 C22 C23 113.3(5) yes . . .
Rh1 C23 C22 111.2(3) yes . . .
Rh1 C23 C24 70.8(3) yes . . .
C22 C23 C24 124.2(4) yes . . .
Rh1 C24 C23 72.4(3) yes . . .
Rh1 C24 C25 107.8(3) yes . . .
C23 C24 C25 125.6(5) yes . . .
C24 C25 C26 114.4(4) yes . . .
C19 C26 C25 114.6(5) yes . . .
N3 C4 H4 126.485 no . . .
C5 C4 H4 126.481 no . . .
N1 C5 H5 126.445 no . . .
C4 C5 H5 126.448 no . . .
N1 C6 H6 107.537 no . . .
C7 C6 H6 107.538 no . . .
C11 C6 H6 107.539 no . . .
C6 C7 H7A 109.758 no . . .
C6 C7 H7B 109.759 no . . .
C8 C7 H7A 109.755 no . . .
C8 C7 H7B 109.747 no . . .
H7A C7 H7B 108.216 no . . .
C7 C8 H8A 109.319 no . . .
C7 C8 H8B 109.316 no . . .
C9 C8 H8A 109.314 no . . .
C9 C8 H8B 109.312 no . . .
H8A C8 H8B 107.957 no . . .
C8 C9 H9A 109.391 no . . .
C8 C9 H9B 109.386 no . . .
C10 C9 H9A 109.390 no . . .
C10 C9 H9B 109.392 no . . .
H9A C9 H9B 108.003 no . . .
C9 C10 H10A 109.350 no . . .
C9 C10 H10B 109.347 no . . .
C11 C10 H10A 109.351 no . . .
C11 C10 H10B 109.355 no . . .
H10A C10 H10B 107.986 no . . .
C6 C11 H11A 109.577 no . . .
C6 C11 H11B 109.586 no . . .
C10 C11 H11A 109.579 no . . .
C10 C11 H11B 109.579 no . . .
H11A C11 H11B 108.123 no . . .
N3 C12 H12 107.093 no . . .
C13 C12 H12 107.087 no . . .
C17 C12 H12 107.094 no . . .
C12 C13 H13A 109.637 no . . .
C12 C13 H13B 109.637 no . . .
C14 C13 H13A 109.645 no . . .
C14 C13 H13B 109.640 no . . .
H13A C13 H13B 108.157 no . . .
C13 C14 H14A 109.398 no . . .
C13 C14 H14B 109.386 no . . .
C15 C14 H14A 109.400 no . . .
C15 C14 H14B 109.391 no . . .
H14A C14 H14B 108.009 no . . .
C14 C15 H15A 109.445 no . . .
C14 C15 H15B 109.442 no . . .
C16 C15 H15A 109.445 no . . .
C16 C15 H15B 109.437 no . . .
H15A C15 H15B 108.046 no . . .
C15 C16 H16A 109.158 no . . .
C15 C16 H16B 109.157 no . . .
C17 C16 H16A 109.158 no . . .
C17 C16 H16B 109.158 no . . .
H16A C16 H16B 107.879 no . . .
C12 C17 H17A 109.429 no . . .
C12 C17 H17B 109.422 no . . .
C16 C17 H17A 109.420 no . . .
C16 C17 H17B 109.420 no . . .
H17A C17 H17B 108.028 no . . .
Rh1 C19 H19 89.210 no . . .
C20 C19 H19 117.835 no . . .
C26 C19 H19 117.830 no . . .
Rh1 C20 H20 88.428 no . . .
C19 C20 H20 116.523 no . . .
C21 C20 H20 116.531 no . . .
C20 C21 H21A 108.843 no . . .
C20 C21 H21B 108.847 no . . .
C22 C21 H21A 108.847 no . . .
C22 C21 H21B 108.847 no . . .
H21A C21 H21B 107.705 no . . .
C21 C22 H22A 108.903 no . . .
C21 C22 H22B 108.905 no . . .
C23 C22 H22A 108.907 no . . .
C23 C22 H22B 108.908 no . . .
H22A C22 H22B 107.738 no . . .
Rh1 C23 H23 88.044 no . . .
C22 C23 H23 117.892 no . . .
C24 C23 H23 117.892 no . . .
Rh1 C24 H24 89.830 no . . .
C23 C24 H24 117.199 no . . .
C25 C24 H24 117.200 no . . .
C24 C25 H25A 108.665 no . . .
C24 C25 H25B 108.661 no . . .
C26 C25 H25A 108.661 no . . .
C26 C25 H25B 108.667 no . . .
H25A C25 H25B 107.603 no . . .
C19 C26 H26A 108.607 no . . .
C19 C26 H26B 108.614 no . . .
C25 C26 H26A 108.616 no . . .
C25 C26 H26B 108.617 no . . .
H26A C26 H26B 107.570 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
C2 Rh1 C18 F1 67.4(4) no . . . .
C2 Rh1 C18 F2 -50.9(3) no . . . .
C2 Rh1 C18 F3 -176.4(3) no . . . .
C18 Rh1 C2 N1 -84.3(3) no . . . .
C18 Rh1 C2 N3 95.1(3) no . . . .
C2 Rh1 C19 C20 -91.1(2) no . . . .
C2 Rh1 C19 C26 148.5(3) no . . . .
C19 Rh1 C2 N1 109.6(3) no . . . .
C19 Rh1 C2 N3 -71.1(3) no . . . .
C2 Rh1 C20 C19 91.0(2) no . . . .
C2 Rh1 C20 C21 -144.8(2) no . . . .
C20 Rh1 C2 N1 73.2(3) no . . . .
C20 Rh1 C2 N3 -107.5(3) no . . . .
C2 Rh1 C24 C23 -178.5(3) no . . . .
C2 Rh1 C24 C25 -55.9(6) no . . . .
C24 Rh1 C2 N1 -173.6(3) no . . . .
C24 Rh1 C2 N3 5.7(6) no . . . .
C18 Rh1 C20 C19 -178.2(4) no . . . .
C18 Rh1 C20 C21 -54.0(7) no . . . .
C20 Rh1 C18 F1 -24.6(8) no . . . .
C20 Rh1 C18 F2 -142.9(5) no . . . .
C20 Rh1 C18 F3 91.6(6) no . . . .
C18 Rh1 C23 C22 151.0(2) no . . . .
C18 Rh1 C23 C24 -88.7(2) no . . . .
C23 Rh1 C18 F1 -100.5(4) no . . . .
C23 Rh1 C18 F2 141.2(3) no . . . .
C23 Rh1 C18 F3 15.6(3) no . . . .
C18 Rh1 C24 C23 93.2(2) no . . . .
C18 Rh1 C24 C25 -144.2(3) no . . . .
C24 Rh1 C18 F1 -137.4(4) no . . . .
C24 Rh1 C18 F2 104.3(3) no . . . .
C24 Rh1 C18 F3 -21.2(3) no . . . .
C19 Rh1 C20 C19 -0.0(3) no . . . .
C19 Rh1 C20 C21 124.2(5) no . . . .
C20 Rh1 C19 C20 0.0(3) no . . . .
C20 Rh1 C19 C26 -120.4(5) no . . . .
C19 Rh1 C23 C22 -42.6(2) no . . . .
C19 Rh1 C23 C24 77.59(19) no . . . .
C23 Rh1 C19 C20 77.0(2) no . . . .
C23 Rh1 C19 C26 -43.4(3) no . . . .
C19 Rh1 C24 C23 -99.2(2) no . . . .
C19 Rh1 C24 C25 23.4(3) no . . . .
C24 Rh1 C19 C20 113.3(3) no . . . .
C24 Rh1 C19 C26 -7.1(3) no . . . .
C20 Rh1 C23 C22 -6.9(2) no . . . .
C20 Rh1 C23 C24 113.3(2) no . . . .
C23 Rh1 C20 C19 -99.8(2) no . . . .
C23 Rh1 C20 C21 24.4(2) no . . . .
C20 Rh1 C24 C23 -66.0(2) no . . . .
C20 Rh1 C24 C25 56.6(3) no . . . .
C24 Rh1 C20 C19 -66.2(3) no . . . .
C24 Rh1 C20 C21 58.0(3) no . . . .
C23 Rh1 C24 C23 -0.0(2) no . . . .
C23 Rh1 C24 C25 122.7(4) no . . . .
C24 Rh1 C23 C22 -120.2(4) no . . . .
C24 Rh1 C23 C24 0.0(2) no . . . .
C2 N1 C5 C4 -0.1(5) no . . . .
C5 N1 C2 Rh1 179.0(3) no . . . .
C5 N1 C2 N3 -0.5(4) no . . . .
C2 N1 C6 C7 121.5(4) no . . . .
C2 N1 C6 C11 -114.1(4) no . . . .
C6 N1 C2 Rh1 -2.0(6) no . . . .
C6 N1 C2 N3 178.6(3) no . . . .
C5 N1 C6 C7 -59.6(5) no . . . .
C5 N1 C6 C11 64.9(6) no . . . .
C6 N1 C5 C4 -179.1(3) no . . . .
C2 N3 C4 C5 -1.0(5) no . . . .
C4 N3 C2 Rh1 -178.6(3) no . . . .
C4 N3 C2 N1 0.9(4) no . . . .
C2 N3 C12 C13 -111.3(5) no . . . .
C2 N3 C12 C17 123.1(4) no . . . .
C12 N3 C2 Rh1 -0.5(6) no . . . .
C12 N3 C2 N1 179.0(3) no . . . .
C4 N3 C12 C13 66.6(5) no . . . .
C4 N3 C12 C17 -59.0(6) no . . . .
C12 N3 C4 C5 -179.0(3) no . . . .
N3 C4 C5 N1 0.6(5) no . . . .
N1 C6 C7 C8 -176.6(3) no . . . .
N1 C6 C11 C10 176.3(4) no . . . .
C7 C6 C11 C10 -58.2(6) no . . . .
C11 C6 C7 C8 58.7(5) no . . . .
C6 C7 C8 C9 -57.2(6) no . . . .
C7 C8 C9 C10 55.4(7) no . . . .
C8 C9 C10 C11 -54.3(7) no . . . .
C9 C10 C11 C6 55.9(6) no . . . .
N3 C12 C13 C14 175.5(4) no . . . .
N3 C12 C17 C16 -177.7(4) no . . . .
C13 C12 C17 C16 56.0(6) no . . . .
C17 C12 C13 C14 -58.3(5) no . . . .
C12 C13 C14 C15 57.9(6) no . . . .
C13 C14 C15 C16 -55.4(7) no . . . .
C14 C15 C16 C17 53.2(7) no . . . .
C15 C16 C17 C12 -53.7(7) no . . . .
Rh1 C19 C20 Rh1 -0.000(17) no . . . .
Rh1 C19 C20 C21 -100.5(4) no . . . .
Rh1 C19 C26 C25 -11.0(6) no . . . .
C20 C19 C26 C25 -90.7(6) no . . . .
C26 C19 C20 Rh1 101.8(5) no . . . .
C26 C19 C20 C21 1.3(7) no . . . .
Rh1 C20 C21 C22 -38.9(5) no . . . .
C19 C20 C21 C22 43.6(7) no . . . .
C20 C21 C22 C23 34.5(6) no . . . .
C21 C22 C23 Rh1 -12.1(5) no . . . .
C21 C22 C23 C24 -92.7(5) no . . . .
Rh1 C23 C24 Rh1 0.000(17) no . . . .
Rh1 C23 C24 C25 -99.6(4) no . . . .
C22 C23 C24 Rh1 103.0(5) no . . . .
C22 C23 C24 C25 3.4(8) no . . . .
Rh1 C24 C25 C26 -37.1(6) no . . . .
C23 C24 C25 C26 43.6(8) no . . . .
C24 C25 C26 C19 33.0(8) 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
Rh1 C6 3.461(4) no . .
Rh1 C12 3.400(5) no . .
F1 N1 3.372(5) no . .
F1 C2 3.172(6) no . .
F1 C6 3.265(5) no . .
F1 C7 3.240(6) no . .
F2 N3 3.395(5) no . .
F2 C2 3.046(5) no . .
F2 C12 3.576(6) no . .
F2 C13 3.369(7) no . .
F3 C23 3.064(6) no . .
F3 C24 3.031(6) no . .
N1 C12 3.566(5) no . .
N1 C18 3.573(6) no . .
N3 C6 3.562(5) no . .
C2 C7 3.568(6) no . .
C2 C11 3.495(6) no . .
C2 C13 3.485(7) no . .
C2 C17 3.567(6) no . .
C4 C13 3.170(6) no . .
C4 C17 3.111(6) no . .
C5 C7 3.147(7) no . .
C5 C11 3.160(8) no . .
C6 C9 2.927(6) no . .
C7 C10 2.937(8) no . .
C8 C11 2.924(7) no . .
C12 C15 2.926(7) no . .
C13 C16 2.921(7) no . .
C14 C17 2.921(7) no . .
C19 C22 3.088(9) no . .
C20 C25 3.406(6) no . .
C21 C24 3.433(7) no . .
C21 C26 3.112(8) no . .
C22 C25 3.106(8) no . .
C22 C26 3.040(8) no . .
C23 C26 3.083(7) no . .
F1 C8 3.439(7) no . 2_565
F2 C4 3.537(8) no . 2_555
F2 C25 3.596(6) no . 2_655
F3 C14 3.432(8) no . 2_655
C4 F2 3.537(8) no . 2_555
C8 F1 3.439(7) no . 2_565
C14 F3 3.432(8) no . 2_655
C25 F2 3.596(6) no . 2_655
Rh1 H6 2.8400 no . .
Rh1 H12 2.7683 no . .
Rh1 H21B 3.3005 no . .
Rh1 H25B 3.3080 no . .
F1 H6 2.7978 no . .
F1 H7A 2.5202 no . .
F1 H8B 3.5383 no . .
F1 H23 3.1973 no . .
F2 H12 3.3435 no . .
F2 H13B 2.5038 no . .
F2 H24 3.2280 no . .
F3 H23 2.4548 no . .
F3 H24 2.3868 no . .
N1 H4 3.1090 no . .
N1 H7A 2.6736 no . .
N1 H7B 2.7218 no . .
N1 H11A 2.6409 no . .
N1 H11B 2.6943 no . .
N1 H20 2.9342 no . .
N3 H5 3.1018 no . .
N3 H13A 2.7131 no . .
N3 H13B 2.6489 no . .
N3 H17A 2.6921 no . .
N3 H17B 2.6595 no . .
N3 H19 2.9052 no . .
C2 H4 3.1595 no . .
C2 H5 3.1614 no . .
C2 H6 2.5178 no . .
C2 H7A 3.5032 no . .
C2 H11A 3.3795 no . .
C2 H12 2.5198 no . .
C2 H13B 3.3615 no . .
C2 H17B 3.5057 no . .
C2 H19 2.6473 no . .
C2 H20 2.5958 no . .
C4 H12 3.3003 no . .
C4 H13A 2.9557 no . .
C4 H13B 3.3842 no . .
C4 H17A 2.8659 no . .
C4 H17B 3.3159 no . .
C5 H6 3.3177 no . .
C5 H7A 3.3448 no . .
C5 H7B 2.9260 no . .
C5 H11A 3.3674 no . .
C5 H11B 2.9316 no . .
C6 H5 2.8555 no . .
C6 H8A 3.3431 no . .
C6 H8B 2.7039 no . .
C6 H9B 3.3074 no . .
C6 H10A 3.3549 no . .
C6 H10B 2.7329 no . .
C6 H20 2.9411 no . .
C7 H5 3.1474 no . .
C7 H9A 3.3628 no . .
C7 H9B 2.7536 no . .
C7 H10B 3.3084 no . .
C7 H11A 3.3571 no . .
C7 H11B 2.7167 no . .
C8 H6 2.6418 no . .
C8 H10A 3.3540 no . .
C8 H10B 2.7488 no . .
C8 H11B 3.2731 no . .
C9 H6 3.1925 no . .
C9 H7A 3.3666 no . .
C9 H7B 2.7415 no . .
C9 H11A 3.3596 no . .
C9 H11B 2.7469 no . .
C10 H6 2.6629 no . .
C10 H7B 3.2735 no . .
C10 H8A 3.3524 no . .
C10 H8B 2.7426 no . .
C11 H5 3.2038 no . .
C11 H7A 3.3581 no . .
C11 H7B 2.7146 no . .
C11 H8B 3.2802 no . .
C11 H9A 3.3602 no . .
C11 H9B 2.7552 no . .
C11 H20 3.0427 no . .
C12 H4 2.8314 no . .
C12 H14A 2.6961 no . .
C12 H14B 3.3357 no . .
C12 H15A 3.3065 no . .
C12 H16A 2.7487 no . .
C12 H16B 3.3461 no . .
C12 H19 2.8783 no . .
C13 H4 3.2153 no . .
C13 H15A 2.7416 no . .
C13 H15B 3.3520 no . .
C13 H16A 3.3086 no . .
C13 H17A 2.7257 no . .
C13 H17B 3.3445 no . .
C14 H12 2.6311 no . .
C14 H16A 2.7522 no . .
C14 H16B 3.3483 no . .
C14 H17A 3.2945 no . .
C15 H12 3.1934 no . .
C15 H13A 2.7220 no . .
C15 H13B 3.3554 no . .
C15 H17A 2.7724 no . .
C15 H17B 3.3624 no . .
C16 H12 2.6688 no . .
C16 H13A 3.2492 no . .
C16 H14A 2.7380 no . .
C16 H14B 3.3502 no . .
C17 H4 3.1000 no . .
C17 H13A 2.7104 no . .
C17 H13B 3.3463 no . .
C17 H14A 3.2654 no . .
C17 H15A 2.7756 no . .
C17 H15B 3.3630 no . .
C17 H19 3.1164 no . .
C18 H6 3.3323 no . .
C18 H12 3.5918 no . .
C18 H13B 3.5603 no . .
C18 H23 2.6608 no . .
C18 H24 2.5847 no . .
C19 H12 3.0116 no . .
C19 H17B 3.4472 no . .
C19 H21A 2.9373 no . .
C19 H21B 3.3221 no . .
C19 H22B 3.1563 no . .
C19 H24 3.5167 no . .
C19 H25A 3.3240 no . .
C19 H25B 2.9477 no . .
C20 H6 3.1663 no . .
C20 H11A 3.2962 no . .
C20 H22A 3.3316 no . .
C20 H22B 2.9336 no . .
C20 H23 3.3593 no . .
C20 H26A 3.2564 no . .
C20 H26B 2.6452 no . .
C21 H19 3.3947 no . .
C21 H23 3.0197 no . .
C21 H26B 2.7778 no . .
C22 H20 3.2891 no . .
C22 H24 3.3923 no . .
C22 H25A 3.2600 no . .
C22 H26B 2.6678 no . .
C23 H20 3.4843 no . .
C23 H21A 3.3411 no . .
C23 H21B 2.9397 no . .
C23 H25A 2.9268 no . .
C23 H25B 3.3227 no . .
C23 H26B 3.1653 no . .
C24 H19 3.3899 no . .
C24 H22A 3.2823 no . .
C24 H22B 2.6698 no . .
C24 H26A 3.3277 no . .
C24 H26B 2.9494 no . .
C25 H12 3.5479 no . .
C25 H19 3.0288 no . .
C25 H22B 2.7655 no . .
C25 H23 3.3934 no . .
C26 H12 3.5755 no . .
C26 H20 3.3579 no . .
C26 H21A 3.2875 no . .
C26 H22B 2.6639 no . .
C26 H24 3.2964 no . .
H4 H5 2.4600 no . .
H4 H13A 2.7312 no . .
H4 H13B 3.5887 no . .
H4 H17A 2.5700 no . .
H4 H17B 3.4436 no . .
H5 H7A 3.4799 no . .
H5 H7B 2.6418 no . .
H5 H11A 3.5670 no . .
H5 H11B 2.7030 no . .
H6 H7A 2.3692 no . .
H6 H7B 2.8668 no . .
H6 H8A 3.5523 no . .
H6 H8B 2.4758 no . .
H6 H10A 3.5745 no . .
H6 H10B 2.5142 no . .
H6 H11A 2.3631 no . .
H6 H11B 2.8639 no . .
H6 H20 2.5116 no . .
H6 H21B 3.1621 no . .
H7A H8A 2.3797 no . .
H7A H8B 2.3555 no . .
H7B H8A 2.3599 no . .
H7B H8B 2.8702 no . .
H7B H9B 2.6119 no . .
H7B H11B 2.5551 no . .
H8A H9A 2.3851 no . .
H8A H9B 2.3452 no . .
H8B H9A 2.3445 no . .
H8B H9B 2.8677 no . .
H8B H10B 2.6187 no . .
H9A H10A 2.3833 no . .
H9A H10B 2.3310 no . .
H9B H10A 2.3315 no . .
H9B H10B 2.8603 no . .
H9B H11B 2.6240 no . .
H10A H11A 2.3905 no . .
H10A H11B 2.3564 no . .
H10B H11A 2.3542 no . .
H10B H11B 2.8735 no . .
H10B H20 3.5468 no . .
H10B H21B 3.1841 no . .
H11A H20 2.3760 no . .
H11A H21B 3.5838 no . .
H12 H13A 2.8539 no . .
H12 H13B 2.3530 no . .
H12 H14A 2.4615 no . .
H12 H14B 3.5381 no . .
H12 H16A 2.5416 no . .
H12 H16B 3.5807 no . .
H12 H17A 2.8514 no . .
H12 H17B 2.3376 no . .
H12 H19 2.3551 no . .
H12 H24 3.5155 no . .
H12 H25B 3.0798 no . .
H13A H14A 2.8652 no . .
H13A H14B 2.3563 no . .
H13A H15A 2.5904 no . .
H13A H17A 2.5701 no . .
H13B H14A 2.3538 no . .
H13B H14B 2.3691 no . .
H14A H15A 2.8672 no . .
H14A H15B 2.3443 no . .
H14A H16A 2.6220 no . .
H14B H15A 2.3448 no . .
H14B H15B 2.3859 no . .
H15A H16A 2.8593 no . .
H15A H16B 2.3259 no . .
H15A H17A 2.6664 no . .
H15B H16A 2.3230 no . .
H15B H16B 2.3888 no . .
H16A H17A 2.8629 no . .
H16A H17B 2.3299 no . .
H16A H19 3.5720 no . .
H16A H25B 3.5537 no . .
H16A H26A 3.5692 no . .
H16B H17A 2.3324 no . .
H16B H17B 2.3896 no . .
H17B H19 2.5212 no . .
H19 H20 2.2353 no . .
H19 H25B 3.1568 no . .
H19 H26A 2.3082 no . .
H19 H26B 2.8305 no . .
H20 H21A 2.6415 no . .
H20 H21B 2.2594 no . .
H20 H26B 3.5572 no . .
H21A H22A 2.4923 no . .
H21A H22B 2.2340 no . .
H21A H26B 2.7134 no . .
H21B H22A 2.2335 no . .
H21B H22B 2.8251 no . .
H21B H23 3.1295 no . .
H22A H23 2.3411 no . .
H22A H26B 3.5573 no . .
H22B H23 2.8572 no . .
H22B H24 3.5820 no . .
H22B H25A 2.6792 no . .
H22B H26A 3.5531 no . .
H22B H26B 2.0774 no . .
H23 H24 2.2593 no . .
H24 H25A 2.6442 no . .
H24 H25B 2.2647 no . .
H25A H26A 2.4878 no . .
H25A H26B 2.2140 no . .
H25B H26A 2.2144 no . .
H25B H26B 2.8106 no . .
F1 H7A 3.3011 no . 2_565
F1 H8A 2.7675 no . 2_565
F1 H8B 3.3964 no . 2_565
F1 H13A 3.5135 no . 2_555
F1 H15A 2.9136 no . 1_565
F2 H4 2.8272 no . 2_555
F2 H8A 3.0824 no . 2_565
F2 H13A 3.2041 no . 2_555
F2 H24 3.1273 no . 2_655
F2 H25A 3.4602 no . 2_655
F2 H25B 3.1419 no . 2_655
F3 H8A 2.6556 no . 2_565
F3 H14A 2.4773 no . 2_655
F3 H15A 3.3862 no . 1_565
F3 H15B 3.2289 no . 1_565
F3 H24 3.5440 no . 2_655
F3 H25B 3.0626 no . 2_655
C4 H13A 3.5995 no . 2_555
C4 H13B 2.9903 no . 2_555
C4 H21A 3.4454 no . 2_556
C4 H25A 2.8505 no . 1_455
C5 H13A 3.4504 no . 2_555
C5 H13B 3.0722 no . 2_555
C5 H14B 3.2324 no . 2_555
C5 H22B 3.3957 no . 1_455
C5 H25A 3.0357 no . 1_455
C7 H14B 2.9703 no . 2_555
C8 H17A 3.5432 no . 1_565
C8 H25B 3.4568 no . 1_465
C9 H10A 3.4892 no . 2_466
C9 H21A 3.3719 no . 2_566
C9 H22A 3.4764 no . 2_566
C9 H25A 3.5697 no . 1_465
C9 H25B 3.2718 no . 1_465
C9 H26A 3.1688 no . 1_465
C10 H9B 3.4207 no . 2_466
C10 H16B 3.4846 no . 2_556
C10 H21A 3.5525 no . 2_566
C10 H21B 3.4084 no . 2_566
C10 H22A 3.0766 no . 2_566
C11 H26A 2.9424 no . 2_556
C14 H5 3.5886 no . 2_555
C14 H7A 3.3795 no . 2_555
C14 H7B 3.2574 no . 2_555
C14 H15B 3.3451 no . 2_645
C15 H7A 3.5474 no . 2_555
C15 H15B 3.5567 no . 2_645
C15 H23 3.1553 no . 1_545
C16 H10A 3.3399 no . 2_556
C16 H22A 3.3807 no . 1_545
C16 H23 3.4560 no . 1_545
C17 H8B 3.5824 no . 1_545
C17 H21A 3.3485 no . 2_556
C18 H8A 3.1718 no . 2_565
C19 H11A 3.1248 no . 2_556
C20 H17B 3.2069 no . 2_556
C21 H9A 3.2059 no . 2_566
C21 H10B 3.2804 no . 2_566
C21 H16B 3.4878 no . 1_565
C21 H17A 3.5571 no . 2_556
C21 H17B 3.2386 no . 2_556
C22 H5 3.0240 no . 1_655
C22 H9A 3.3026 no . 2_566
C22 H10A 3.3030 no . 2_566
C22 H11B 3.5657 no . 1_655
C22 H16B 3.2524 no . 1_565
C22 H26B 3.5423 no . 2_656
C23 H5 2.8978 no . 1_655
C23 H14B 3.5085 no . 2_655
C23 H15B 3.4242 no . 1_565
C23 H16B 3.4512 no . 1_565
C24 H5 2.9942 no . 1_655
C25 H4 3.1370 no . 1_655
C25 H5 3.2964 no . 1_655
C25 H8A 3.5899 no . 1_645
C25 H9A 3.0654 no . 1_645
C26 H9A 3.2082 no . 1_645
C26 H11A 3.2260 no . 2_556
C26 H11B 3.3150 no . 2_556
C26 H22B 3.2511 no . 2_656
C26 H26B 3.5950 no . 2_656
H4 F2 2.8272 no . 2_555
H4 C25 3.1370 no . 1_455
H4 H8B 3.5644 no . 1_545
H4 H9A 3.5828 no . 1_545
H4 H13B 2.9666 no . 2_555
H4 H21A 3.2354 no . 2_556
H4 H25A 2.2851 no . 1_455
H4 H25B 3.3247 no . 1_455
H5 C14 3.5886 no . 2_555
H5 C22 3.0240 no . 1_455
H5 C23 2.8978 no . 1_455
H5 C24 2.9942 no . 1_455
H5 C25 3.2964 no . 1_455
H5 H13B 3.1249 no . 2_555
H5 H14B 2.8475 no . 2_555
H5 H22A 3.0639 no . 1_455
H5 H22B 2.6102 no . 1_455
H5 H23 3.3647 no . 1_455
H5 H24 3.4600 no . 1_455
H5 H25A 2.6869 no . 1_455
H5 H26B 3.5409 no . 2_556
H7A F1 3.3011 no . 2_565
H7A C14 3.3795 no . 2_555
H7A C15 3.5474 no . 2_555
H7A H13A 3.0552 no . 2_555
H7A H14B 2.7471 no . 2_555
H7A H15A 2.9015 no . 2_555
H7B C14 3.2574 no . 2_555
H7B H14B 2.3234 no . 2_555
H7B H15A 3.4809 no . 2_555
H7B H22A 3.5236 no . 1_455
H8A F1 2.7675 no . 2_565
H8A F2 3.0824 no . 2_565
H8A F3 2.6556 no . 2_565
H8A C18 3.1718 no . 2_565
H8A C25 3.5899 no . 1_465
H8A H25A 3.5020 no . 1_465
H8A H25B 2.7945 no . 1_465
H8B F1 3.3964 no . 2_565
H8B C17 3.5824 no . 1_565
H8B H4 3.5644 no . 1_565
H8B H15A 3.1867 no . 1_565
H8B H17A 2.6502 no . 1_565
H9A C21 3.2059 no . 2_566
H9A C22 3.3026 no . 2_566
H9A C25 3.0654 no . 1_465
H9A C26 3.2082 no . 1_465
H9A H4 3.5828 no . 1_565
H9A H11B 3.4862 no . 2_466
H9A H17A 3.5383 no . 1_565
H9A H21A 2.5453 no . 2_566
H9A H21B 3.3672 no . 2_566
H9A H22A 2.9897 no . 2_566
H9A H22B 3.1542 no . 2_566
H9A H25A 2.7418 no . 1_465
H9A H25B 2.8055 no . 1_465
H9A H26A 2.6257 no . 1_465
H9A H26B 3.4441 no . 1_465
H9B C10 3.4207 no . 2_466
H9B H10A 2.6179 no . 2_466
H9B H11B 3.1235 no . 2_466
H9B H16A 2.9970 no . 1_465
H9B H25B 3.1343 no . 1_465
H9B H26A 2.7933 no . 1_465
H10A C9 3.4892 no . 2_466
H10A C16 3.3399 no . 2_556
H10A C22 3.3030 no . 2_566
H10A H9B 2.6179 no . 2_466
H10A H10A 3.3408 no . 2_466
H10A H11B 3.1560 no . 2_466
H10A H16A 2.8809 no . 2_556
H10A H16B 2.9245 no . 2_556
H10A H17B 3.5951 no . 2_556
H10A H21B 3.3200 no . 2_566
H10A H22A 2.4243 no . 2_566
H10B C21 3.2804 no . 2_566
H10B H16B 3.1457 no . 2_556
H10B H17A 3.5653 no . 1_565
H10B H17B 3.4627 no . 2_556
H10B H21A 3.1047 no . 2_566
H10B H21B 2.7329 no . 2_566
H10B H22A 3.0550 no . 2_566
H11A C19 3.1248 no . 2_556
H11A C26 3.2260 no . 2_556
H11A H16A 3.4944 no . 2_556
H11A H17B 2.7912 no . 2_556
H11A H19 2.7622 no . 2_556
H11A H26A 2.5324 no . 2_556
H11B C22 3.5657 no . 1_455
H11B C26 3.3150 no . 2_556
H11B H9A 3.4862 no . 2_466
H11B H9B 3.1235 no . 2_466
H11B H10A 3.1560 no . 2_466
H11B H22A 3.0014 no . 1_455
H11B H22B 3.2015 no . 1_455
H11B H26A 2.4687 no . 2_556
H11B H26B 3.4312 no . 2_556
H13A F1 3.5135 no . 2_555
H13A F2 3.2041 no . 2_555
H13A C4 3.5995 no . 2_555
H13A C5 3.4504 no . 2_555
H13A H7A 3.0552 no . 2_555
H13B C4 2.9903 no . 2_555
H13B C5 3.0722 no . 2_555
H13B H4 2.9666 no . 2_555
H13B H5 3.1249 no . 2_555
H13B H24 3.3579 no . 2_655
H14A F3 2.4773 no . 2_655
H14A H15B 3.0918 no . 2_645
H14A H23 3.1472 no . 2_655
H14A H24 3.0910 no . 2_655
H14B C5 3.2324 no . 2_555
H14B C7 2.9703 no . 2_555
H14B C23 3.5085 no . 2_655
H14B H5 2.8475 no . 2_555
H14B H7A 2.7471 no . 2_555
H14B H7B 2.3234 no . 2_555
H14B H15B 2.9606 no . 2_645
H14B H23 3.1728 no . 2_655
H15A F1 2.9136 no . 1_545
H15A F3 3.3862 no . 1_545
H15A H7A 2.9015 no . 2_555
H15A H7B 3.4809 no . 2_555
H15A H8B 3.1867 no . 1_545
H15A H23 3.1194 no . 1_545
H15B F3 3.2289 no . 1_545
H15B C14 3.3451 no . 2_645
H15B C15 3.5567 no . 2_645
H15B C23 3.4242 no . 1_545
H15B H14A 3.0918 no . 2_645
H15B H14B 2.9606 no . 2_645
H15B H15B 2.8783 no . 2_645
H15B H23 2.5569 no . 1_545
H16A H9B 2.9970 no . 1_645
H16A H10A 2.8809 no . 2_556
H16A H11A 3.4944 no . 2_556
H16A H22A 3.2931 no . 1_545
H16B C10 3.4846 no . 2_556
H16B C21 3.4878 no . 1_545
H16B C22 3.2524 no . 1_545
H16B C23 3.4512 no . 1_545
H16B H10A 2.9245 no . 2_556
H16B H10B 3.1457 no . 2_556
H16B H21B 2.8124 no . 1_545
H16B H22A 2.6485 no . 1_545
H16B H23 2.9083 no . 1_545
H17A C8 3.5432 no . 1_545
H17A C21 3.5571 no . 2_556
H17A H8B 2.6502 no . 1_545
H17A H9A 3.5383 no . 1_545
H17A H10B 3.5653 no . 1_545
H17A H21A 2.8698 no . 2_556
H17A H21B 3.4383 no . 2_556
H17B C20 3.2069 no . 2_556
H17B C21 3.2386 no . 2_556
H17B H10A 3.5951 no . 2_556
H17B H10B 3.4627 no . 2_556
H17B H11A 2.7912 no . 2_556
H17B H20 2.8787 no . 2_556
H17B H21A 2.9070 no . 2_556
H17B H21B 3.0723 no . 2_556
H19 H11A 2.7622 no . 2_556
H19 H20 3.1383 no . 2_556
H20 H17B 2.8787 no . 2_556
H20 H19 3.1383 no . 2_556
H21A C4 3.4454 no . 2_556
H21A C9 3.3719 no . 2_566
H21A C10 3.5525 no . 2_566
H21A C17 3.3485 no . 2_556
H21A H4 3.2354 no . 2_556
H21A H9A 2.5453 no . 2_566
H21A H10B 3.1047 no . 2_566
H21A H17A 2.8698 no . 2_556
H21A H17B 2.9070 no . 2_556
H21A H25A 3.1844 no . 2_656
H21B C10 3.4084 no . 2_566
H21B H9A 3.3672 no . 2_566
H21B H10A 3.3200 no . 2_566
H21B H10B 2.7329 no . 2_566
H21B H16B 2.8124 no . 1_565
H21B H17A 3.4383 no . 2_556
H21B H17B 3.0723 no . 2_556
H22A C9 3.4764 no . 2_566
H22A C10 3.0766 no . 2_566
H22A C16 3.3807 no . 1_565
H22A H5 3.0639 no . 1_655
H22A H7B 3.5236 no . 1_655
H22A H9A 2.9897 no . 2_566
H22A H10A 2.4243 no . 2_566
H22A H10B 3.0550 no . 2_566
H22A H11B 3.0014 no . 1_655
H22A H16A 3.2931 no . 1_565
H22A H16B 2.6485 no . 1_565
H22B C5 3.3957 no . 1_655
H22B C26 3.2511 no . 2_656
H22B H5 2.6102 no . 1_655
H22B H9A 3.1542 no . 2_566
H22B H11B 3.2015 no . 1_655
H22B H25A 3.5693 no . 2_656
H22B H26A 3.0464 no . 2_656
H22B H26B 2.5850 no . 2_656
H23 C15 3.1553 no . 1_565
H23 C16 3.4560 no . 1_565
H23 H5 3.3647 no . 1_655
H23 H14A 3.1472 no . 2_655
H23 H14B 3.1728 no . 2_655
H23 H15A 3.1194 no . 1_565
H23 H15B 2.5569 no . 1_565
H23 H16B 2.9083 no . 1_565
H24 F2 3.1273 no . 2_655
H24 F3 3.5440 no . 2_655
H24 H5 3.4600 no . 1_655
H24 H13B 3.3579 no . 2_655
H24 H14A 3.0910 no . 2_655
H24 H24 3.4836 no . 2_655
H25A F2 3.4602 no . 2_655
H25A C4 2.8505 no . 1_655
H25A C5 3.0357 no . 1_655
H25A C9 3.5697 no . 1_645
H25A H4 2.2851 no . 1_655
H25A H5 2.6869 no . 1_655
H25A H8A 3.5020 no . 1_645
H25A H9A 2.7418 no . 1_645
H25A H21A 3.1844 no . 2_656
H25A H22B 3.5693 no . 2_656
H25A H26B 3.3548 no . 2_656
H25B F2 3.1419 no . 2_655
H25B F3 3.0626 no . 2_655
H25B C8 3.4568 no . 1_645
H25B C9 3.2718 no . 1_645
H25B H4 3.3247 no . 1_655
H25B H8A 2.7945 no . 1_645
H25B H9A 2.8055 no . 1_645
H25B H9B 3.1343 no . 1_645
H26A C9 3.1688 no . 1_645
H26A C11 2.9424 no . 2_556
H26A H9A 2.6257 no . 1_645
H26A H9B 2.7933 no . 1_645
H26A H11A 2.5324 no . 2_556
H26A H11B 2.4687 no . 2_556
H26A H22B 3.0464 no . 2_656
H26B C22 3.5423 no . 2_656
H26B C26 3.5950 no . 2_656
H26B H5 3.5409 no . 2_556
H26B H9A 3.4441 no . 1_645
H26B H11B 3.4312 no . 2_556
H26B H22B 2.5850 no . 2_656
H26B H25A 3.3548 no . 2_656
H26B H26B 2.6900 no . 2_656

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

#==============================================================================
# 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
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 1000757'
