# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

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

data_0047abc13
_database_code_depnum_ccdc_archive 'CCDC 1037606'
_audit_update_record             
;
2014-12-04 deposited with the CCDC.
2015-02-06 downloaded from the CCDC.
;

#====================================================================
# [Ir(IBioxMe4)3(H)(C6H3F2)][BArF4].0.5C6H4F2 (Z' = 2)
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT430_0047abc13           
; 
PROBLEM: Short Inter D...A Contact  O48    ..  O48     .. 2.78 Ang.
RESPONSE: 
The short interaction occurs between two ether groups of the NHC 
ligand.
;

_vrf_PLAT041_0047abc13           
; 
PROBLEM: Calc. and Reported SumFormula    Strings  Differ
RESPONSE: 
The hydride ligand could not be located reliably. 
;

_vrf_PLAT068_0047abc13           
; 
PROBLEM: Reported F000 Differs from Calcd (or Missing)...
RESPONSE: 
The hydride ligand could not be located reliably. 
;

_vrf_PLAT301_0047abc13           
; 
PROBLEM: Main Residue  Disorder ............ Percentage = 25 Note
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================


_audit_creation_date             2014-10-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-4
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         
'1(C39 H51 F2 Ir N6 O6), 0.5(C6 H4 F2), 1(C32 H12 B F24)'
_chemical_formula_sum            'C74 H66 B F27 Ir N6 O6'
_chemical_formula_weight         1851.33
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.29260(15)
_cell_length_b                   17.57617(19)
_cell_length_c                   30.9787(4)
_cell_angle_alpha                96.4495(9)
_cell_angle_beta                 91.4551(9)
_cell_angle_gamma                106.0089(9)
_cell_volume                     7420.03(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    59707
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.6200
_cell_measurement_theta_min      2.9690
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    1.925
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             3700
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.08
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            140009
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.681
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.947
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -60.00   49.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1593  -77.0000 -120.0000 109

#__ type_ start__ end____ width___ exp.time_
  2 omega   81.00  107.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1593  178.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -13.00   55.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1593  -99.0000   90.0000 68

#__ type_ start__ end____ width___ exp.time_
  4 omega  -59.00   44.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1593  -38.0000  120.0000 103

#__ type_ start__ end____ width___ exp.time_
  5 omega   27.00   55.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.0968   57.0000  -60.0000 28

#__ type_ start__ end____ width___ exp.time_
  6 omega  -14.00   23.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.0968  -99.0000 -150.0000 37

#__ type_ start__ end____ width___ exp.time_
  7 omega -106.00  -53.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.0968  178.0000 -120.0000 53

#__ type_ start__ end____ width___ exp.time_
  8 omega   -4.00   22.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.0968   57.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   -9.00   93.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1593   38.0000 -120.0000 102

#__ type_ start__ end____ width___ exp.time_
 10 omega   -9.00   93.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1593   38.0000  150.0000 102

#__ type_ start__ end____ width___ exp.time_
 11 omega  -12.00   91.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1593   57.0000    0.0000 103

#__ type_ start__ end____ width___ exp.time_
 12 omega  -57.00   47.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1593  -57.0000   90.0000 104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction: Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0159166000
_diffrn_orient_matrix_UB_12      0.0178771000
_diffrn_orient_matrix_UB_13      -0.0189297000
_diffrn_orient_matrix_UB_21      0.0229682000
_diffrn_orient_matrix_UB_22      0.0365189000
_diffrn_orient_matrix_UB_23      0.0131084000
_diffrn_orient_matrix_UB_31      0.0435204000
_diffrn_orient_matrix_UB_32      -0.0117067000
_diffrn_orient_matrix_UB_33      0.0016240000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24431
_reflns_number_total             28177
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.414
_refine_diff_density_min         -1.226
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2493
_refine_ls_number_reflns         28177
_refine_ls_number_restraints     2984
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0319P)²+22.8987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0897
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C507-F1A \\sim C507-F2A \\sim C507-F3A \\sim C307-F3 \\sim C307-F1 \\sim
C307-F2
 with sigma of 0.01
 F1A-F2A \\sim F2A-F3A \\sim F3A-F1A \\sim F3-F1 \\sim F1-F2 \\sim F2-F3
 with sigma of 0.01
 C407-F101 \\sim C407-F102 \\sim C407-F103 \\sim C407-F201 \\sim C407-F202
\\sim C407-F203
 with sigma of 0.01
 F101-F102 \\sim F102-F103 \\sim F103-F101 \\sim F201-F202 \\sim F202-F203
\\sim F203-F201
 with sigma of 0.01
 C403-F101 \\sim C403-F102 \\sim C403-F103 \\sim C403-F201 \\sim C403-F202
\\sim C403-F203
 with sigma of 0.01
 C415-F107 \\sim C415-F308 \\sim C415-F309 \\sim C415-F207 \\sim C415-F408
\\sim C415-F409
 with sigma of 0.01
 F107-F308 \\sim F308-F309 \\sim F309-F107 \\sim F207-F408 \\sim F408-F409
\\sim F409-F207
 with sigma of 0.01
 C411-F107 \\sim C411-F308 \\sim C411-F309 \\sim C411-F207 \\sim C411-F408
\\sim C411-F409
 with sigma of 0.01
 C423-F113 \\sim C423-F114 \\sim C423-F115 \\sim C423-F213 \\sim C423-F214
\\sim C423-F215
 with sigma of 0.01
 F113-F114 \\sim F114-F115 \\sim F115-F113 \\sim F213-F214 \\sim F214-F215
\\sim F215-F213
 with sigma of 0.01
 C419-F113 \\sim C419-F114 \\sim C419-F115 \\sim C419-F213 \\sim C419-F214
\\sim C419-F215
 with sigma of 0.01
 C432-F122 \\sim C432-F123 \\sim C432-F124 \\sim C432-F222 \\sim C432-F223
\\sim C432-F224
 with sigma of 0.01
 F122-F123 \\sim F123-F124 \\sim F124-F122 \\sim F222-F223 \\sim F223-F224
\\sim F224-F222
 with sigma of 0.01
 C429-F122 \\sim C429-F123 \\sim C429-F124 \\sim C429-F222 \\sim C429-F223
\\sim C429-F224
 with sigma of 0.01
 C224-F16 \\sim C224-F17 \\sim C224-F18 \\sim C224-F16A \\sim C224-F17A \\sim
C224-F18A
 with sigma of 0.01
 F16-F17 \\sim F17-F18 \\sim F18-F16 \\sim F16A-F17A \\sim F17A-F18A \\sim
F18A-F16A
 with sigma of 0.01
 C221-F16 \\sim C221-F17 \\sim C221-F18 \\sim C221-F16A \\sim C221-F17A \\sim
C221-F18A
 with sigma of 0.01
 C215-F7 \\sim C215-F8B \\sim C215-F9B \\sim C215-F7A \\sim C215-F8C \\sim
C215-F9C
 with sigma of 0.01
 F7-F8B \\sim F8B-F9B \\sim F9B-F7 \\sim F7A-F8C \\sim F8C-F9C \\sim F9C-F7A
 with sigma of 0.01
 C211-F7 \\sim C211-F8B \\sim C211-F9B \\sim C211-F7A \\sim C211-F8C \\sim
C211-F9C
 with sigma of 0.01
 C216-F10 \\sim C216-F11 \\sim C216-F12 \\sim C216-F10A \\sim C216-F11A \\sim
C216-F12A
 with sigma of 0.01
 F10-F11 \\sim F11-F12 \\sim F12-F10 \\sim F10A-F11A \\sim F11A-F12A \\sim
F12A-F10A
 with sigma of 0.01
 C213-F10 \\sim C213-F11 \\sim C213-F12 \\sim C213-F10A \\sim C213-F11A \\sim
C213-F12A
 with sigma of 0.01
 C508-F4A \\sim C508-F5A \\sim C508-F6A \\sim C308-F5 \\sim C308-F4 \\sim
C308-F6
 with sigma of 0.01
 F4A-F5A \\sim F5A-F6A \\sim F6A-F4A \\sim F5-F4 \\sim F4-F6 \\sim F6-F5
 with sigma of 0.01
 C503-C507 \\sim C303-C307
 with sigma of 0.01
 C505-C508 \\sim C305-C308
 with sigma of 0.01
 C501-B200 \\sim C301-B200
 with sigma of 0.01
 C503-F1A \\sim C503-F2A \\sim C503-F3A \\sim C303-F3 \\sim C303-F1 \\sim
C303-F2
 with sigma of 0.01
 C505-F4A \\sim C505-F5A \\sim C505-F6A \\sim C305-F5 \\sim C305-F4 \\sim
C305-F6
 with sigma of 0.01
 F8A-C6A \\sim F9A-C7A \\sim F9-C7 \\sim F8-C6 \\sim F108-C106 \\sim F109-C107
\\sim F209-C207 \\sim F208-
 C206
 with sigma of 0.01
 C2-F9 \\sim F9-C6 \\sim C7-F8 \\sim F8-C5 \\sim C2-F9A \\sim F9A-C6A \\sim
C7A-F8A \\sim F8A-C5A \\sim C102-
 F109 \\sim F109-C106 \\sim C107-F108 \\sim F108-C105 \\sim C102-F209 \\sim
F209-C206 \\sim C207-F208 ~
 F208-C205
 with sigma of 0.01
 O36-C35A \\sim O36-C35 \\sim O148-C147 \\sim O148-C247
 with sigma of 0.01
 C35A-C34 \\sim C35-C34 \\sim C147-C146 \\sim C146-C247
 with sigma of 0.01
 C40-C34 \\sim C40A-C34 \\sim C39A-C34 \\sim C39-C34 \\sim C146-C252 \\sim
C152-C146 \\sim C153-C146 ~
 C146-C253
 with sigma of 0.01
 C35-C39 \\sim C35-C40 \\sim C35A-C39A \\sim C35A-C40A \\sim C147-C152 \\sim
C147-C153 \\sim C247-C252
 \\sim C247-C253
 with sigma of 0.01
 F92-C902 \\sim F82-C802 \\sim F91-C901 \\sim F81-C801
 with sigma of 0.01
 C806-F81 \\sim F81-C802 \\sim C801-F82 \\sim F82-C803 \\sim C906-F91 \\sim
F91-C902 \\sim C901-F92 ~
 F92-C903
 with sigma of 0.01
3. Restrained planarity
 C801, C802, C803, C804, C805, C806, F81, F82
 with sigma of 0.01
 C901, C902, C903, C904, C905, C906, F91, F92
 with sigma of 0.01
 C301, C302, C303, C304, C305, C306, C307, C308
 with sigma of 0.01
 C508, C505, C506, C502, C501, C503, C504, C507
 with sigma of 0.01
 C2, C3, C4, C5, C6, C7, F8, F9
 with sigma of 0.01
 C2, C3A, C7A, C6A, C5A, C4A, F8A, F9A
 with sigma of 0.01
 C102, C103, C104, C105, C106, C107, F108, F109
 with sigma of 0.01
 C102, C203, C204, C205, C206, C207, F208, F209
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
F8 \\sim F8A \\sim F9 \\sim F9A \\sim F108 \\sim F109 \\sim F208 \\sim F209
\\sim F91 \\sim F92 \\sim F81 \\sim F82 \\sim F1 \\sim F1A \\sim F2 \\sim F2A
\\sim F3 \\sim F3A \\sim F4 \\sim F4A \\sim F5 \\sim F5A \\sim F6 \\sim F6A
\\sim F7 \\sim F7A \\sim F8B \\sim F8C \\sim F9B \\sim F9C \\sim F10 \\sim F10A
\\sim F11 \\sim F11A \\sim F12 \\sim F12A \\sim F13 \\sim F14 \\sim F15 \\sim
F16 \\sim F16A \\sim F17 \\sim F17A \\sim F18 \\sim F18A \\sim F19 \\sim F20
\\sim F21 \\sim F22 \\sim F23 \\sim F24 \\sim F101 \\sim F102 \\sim F103 \\sim
F104 \\sim F105 \\sim F106 \\sim F107 \\sim F110 \\sim F111 \\sim F112 \\sim
F113 \\sim F114 \\sim F115 \\sim F116 \\sim F117 \\sim F118 \\sim F119 \\sim
F120 \\sim F121 \\sim F122 \\sim F123 \\sim F124 \\sim F201 \\sim F202 \\sim
F203 \\sim F207 \\sim F213 \\sim F214 \\sim F215 \\sim F222 \\sim F223 \\sim
F224 \\sim F308 \\sim F309 \\sim F408 \\sim F409 \\sim C432 \\sim C407 \\sim
C408 \\sim C415 \\sim C423 \\sim C308 \\sim C508 \\sim C305 \\sim C505 \\sim
C306 \\sim C506 \\sim C301 \\sim C501 \\sim B200 \\sim C302 \\sim C502 \\sim
C503 \\sim C303 \\sim C504 \\sim C304 \\sim C307 \\sim C507 \\sim C224 \\sim
C216 \\sim C215 \\sim C2 \\sim C7A \\sim C3 \\sim C4 \\sim C6A \\sim C5 \\sim
C5A \\sim C4A \\sim C6 \\sim C3A \\sim C7 \\sim O36 \\sim C35 \\sim C35A \\sim
C34 \\sim C39 \\sim C39A \\sim C40 \\sim C40A \\sim O148 \\sim C147 \\sim C247
\\sim C146 \\sim C252 \\sim C152 \\sim C253 \\sim C153 \\sim C102 \\sim C103
\\sim C104 \\sim C105 \\sim C106 \\sim C107 \\sim F108 \\sim F109 \\sim C203
\\sim C204 \\sim C205 \\sim C206 \\sim C207 \\sim F208 \\sim F209: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F8) \\sim Ueq, Uanis(F8A) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F9A)
\\sim Ueq, Uanis(F108) \\sim Ueq, Uanis(F109) \\sim Ueq, Uanis(F208) \\sim Ueq,
Uanis(F209) \\sim Ueq, Uanis(F91) \\sim Ueq, Uanis(F92) \\sim Ueq, Uanis(F81)
\\sim Ueq, Uanis(F82) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F1A) \\sim Ueq,
Uanis(F2) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F3A)
\\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F4A) \\sim Ueq, Uanis(F5) \\sim Ueq,
Uanis(F5A) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(F7)
\\sim Ueq, Uanis(F7A) \\sim Ueq, Uanis(F8B) \\sim Ueq, Uanis(F8C) \\sim Ueq,
Uanis(F9B) \\sim Ueq, Uanis(F9C) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F10A)
\\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F11A) \\sim Ueq, Uanis(F12) \\sim Ueq,
Uanis(F12A) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F15)
\\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F16A) \\sim Ueq, Uanis(F17) \\sim Ueq,
Uanis(F17A) \\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F18A) \\sim Ueq, Uanis(F19)
\\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F22) \\sim Ueq,
Uanis(F23) \\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F101) \\sim Ueq, Uanis(F102)
\\sim Ueq, Uanis(F103) \\sim Ueq, Uanis(F104) \\sim Ueq, Uanis(F105) \\sim Ueq,
Uanis(F106) \\sim Ueq, Uanis(F107) \\sim Ueq, Uanis(F110) \\sim Ueq,
Uanis(F111) \\sim Ueq, Uanis(F112) \\sim Ueq, Uanis(F113) \\sim Ueq,
Uanis(F114) \\sim Ueq, Uanis(F115) \\sim Ueq, Uanis(F116) \\sim Ueq,
Uanis(F117) \\sim Ueq, Uanis(F118) \\sim Ueq, Uanis(F119) \\sim Ueq,
Uanis(F120) \\sim Ueq, Uanis(F121) \\sim Ueq, Uanis(F122) \\sim Ueq,
Uanis(F123) \\sim Ueq, Uanis(F124) \\sim Ueq, Uanis(F201) \\sim Ueq,
Uanis(F202) \\sim Ueq, Uanis(F203) \\sim Ueq, Uanis(F207) \\sim Ueq,
Uanis(F213) \\sim Ueq, Uanis(F214) \\sim Ueq, Uanis(F215) \\sim Ueq,
Uanis(F222) \\sim Ueq, Uanis(F223) \\sim Ueq, Uanis(F224) \\sim Ueq,
Uanis(F308) \\sim Ueq, Uanis(F309) \\sim Ueq, Uanis(F408) \\sim Ueq,
Uanis(F409) \\sim Ueq, Uanis(C432) \\sim Ueq, Uanis(C407) \\sim Ueq,
Uanis(C408) \\sim Ueq, Uanis(C415) \\sim Ueq, Uanis(C423) \\sim Ueq,
Uanis(C308) \\sim Ueq, Uanis(C508) \\sim Ueq, Uanis(C305) \\sim Ueq,
Uanis(C505) \\sim Ueq, Uanis(C306) \\sim Ueq, Uanis(C506) \\sim Ueq,
Uanis(C301) \\sim Ueq, Uanis(C501) \\sim Ueq, Uanis(B200) \\sim Ueq,
Uanis(C302) \\sim Ueq, Uanis(C502) \\sim Ueq, Uanis(C503) \\sim Ueq,
Uanis(C303) \\sim Ueq, Uanis(C504) \\sim Ueq, Uanis(C304) \\sim Ueq,
Uanis(C307) \\sim Ueq, Uanis(C507) \\sim Ueq, Uanis(C224) \\sim Ueq,
Uanis(C216) \\sim Ueq, Uanis(C215) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C7A)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C6A) \\sim Ueq,
Uanis(C5) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C6)
\\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(O36) \\sim Ueq,
Uanis(C35) \\sim Ueq, Uanis(C35A) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C39A) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C40A) \\sim Ueq,
Uanis(O148) \\sim Ueq, Uanis(C147) \\sim Ueq, Uanis(C247) \\sim Ueq,
Uanis(C146) \\sim Ueq, Uanis(C252) \\sim Ueq, Uanis(C152) \\sim Ueq,
Uanis(C253) \\sim Ueq, Uanis(C153) \\sim Ueq, Uanis(C102) \\sim Ueq,
Uanis(C103) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C105) \\sim Ueq,
Uanis(C106) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(F108) \\sim Ueq,
Uanis(F109) \\sim Ueq, Uanis(C203) \\sim Ueq, Uanis(C204) \\sim Ueq,
Uanis(C205) \\sim Ueq, Uanis(C206) \\sim Ueq, Uanis(C207) \\sim Ueq,
Uanis(F208) \\sim Ueq, Uanis(F209) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C35A) = Uanis(C35)
Uanis(C40) = Uanis(C40A)
Uanis(C39A) = Uanis(C39)
Uanis(F6A) = Uanis(F6)
Uanis(F81) = Uanis(F82) = Uanis(C806) = Uanis(C805) = Uanis(C804) = Uanis(C803)
= Uanis(C802) = Uanis(C801) = Uanis(F91) = Uanis(F92) = Uanis(C902) =
Uanis(C901) = Uanis(C906) = Uanis(C905) = Uanis(C904) = Uanis(C903)
5. Others
 Sof(F208)=Sof(F209)=Sof(C203)=Sof(H203)=Sof(C204)=Sof(H204)=Sof(C205)=
 Sof(H205)=Sof(C206)=Sof(C207)=1-FVAR(1)
 Sof(F108)=Sof(F109)=Sof(C103)=Sof(H103)=Sof(C104)=Sof(H104)=Sof(C105)=
 Sof(H105)=Sof(C106)=Sof(C107)=FVAR(1)
 Sof(F8A)=Sof(F9A)=Sof(C7A)=Sof(C6A)=Sof(C5A)=Sof(H5A)=Sof(C4A)=Sof(H4A)=
 Sof(C3A)=Sof(H3A)=1-FVAR(2)
 Sof(F8)=Sof(F9)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=
 Sof(C7)=FVAR(2)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(C501)=Sof(C506)=
 Sof(H506)=Sof(C505)=Sof(C504)=Sof(H504)=Sof(C503)=Sof(C502)=Sof(H502)=
 Sof(C507)=Sof(C508)=1-FVAR(3)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(C301)=Sof(C302)=Sof(H302)=
 Sof(C303)=Sof(C304)=Sof(H304)=Sof(C305)=Sof(C306)=Sof(H306)=Sof(C307)=
 Sof(C308)=FVAR(3)
 Sof(F207)=Sof(F408)=Sof(F409)=1-FVAR(4)
 Sof(F107)=Sof(F308)=Sof(F309)=FVAR(4)
 Sof(F213)=Sof(F214)=Sof(F215)=1-FVAR(5)
 Sof(F113)=Sof(F114)=Sof(F115)=FVAR(5)
 Sof(F201)=Sof(F202)=Sof(F203)=1-FVAR(6)
 Sof(F101)=Sof(F102)=Sof(F103)=FVAR(6)
 Sof(F222)=Sof(F223)=Sof(F224)=1-FVAR(7)
 Sof(F122)=Sof(F123)=Sof(F124)=FVAR(7)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(8)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(8)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(9)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(9)
 Sof(F7A)=Sof(F8C)=Sof(F9C)=1-FVAR(10)
 Sof(F7)=Sof(F8B)=Sof(F9B)=FVAR(10)
 Sof(C35A)=Sof(H35C)=Sof(H35D)=Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=
 Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(11)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40)=
 Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(11)
 Sof(C247)=Sof(H24D)=Sof(H24E)=Sof(C252)=Sof(H25D)=Sof(H25E)=Sof(H25F)=
 Sof(C253)=Sof(H25G)=Sof(H25H)=Sof(H25I)=1-FVAR(12)
 Sof(C147)=Sof(H14D)=Sof(H14E)=Sof(C152)=Sof(H15C)=Sof(H15D)=Sof(H15E)=
 Sof(C153)=Sof(H15F)=Sof(H15G)=Sof(H15H)=FVAR(12)
 Sof(F91)=Sof(F92)=Sof(C902)=Sof(C901)=Sof(C906)=Sof(H906)=Sof(C905)=Sof(H905)=
 Sof(C904)=Sof(H904)=Sof(C903)=Sof(H903)=1-FVAR(13)
 Sof(F81)=Sof(F82)=Sof(C806)=Sof(H806)=Sof(C805)=Sof(H805)=Sof(C804)=Sof(H804)=
 Sof(C803)=Sof(H803)=Sof(C802)=Sof(C801)=FVAR(13)
6.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C20(H20A,H20B), C32(H32A,H32B), C35(H35A,H35B), C35A(H35C,
 H35D), C47(H47A,H47B), C50(H50A,H50B), C117(H11A,H11B), C120(H12A,H12B),
 C132(H13A,H13B), C135(H13C,H13D), C147(H14D,H14E), C150(H15A,H15B), C247(H24D,
 H24E)
6.b Aromatic/amide H refined with riding coordinates:
 C5A(H5A), C4A(H4A), C3A(H3A), C3(H3), C4(H4), C5(H5), C203(H203), C204(H204),
 C205(H205), C103(H103), C104(H104), C105(H105), C906(H906), C905(H905),
 C904(H904), C903(H903), C806(H806), C805(H805), C804(H804), C803(H803),
 C210(H210), C212(H212), C214(H214), C218(H218), C220(H220), C222(H222),
 C226(H226), C228(H228), C230(H230), C302(H302), C304(H304), C306(H306),
 C506(H506), C504(H504), C502(H502), C402(H402), C404(H404), C406(H406),
 C410(H410), C412(H412), C414(H414), C418(H418), C420(H420), C422(H422),
 C426(H426), C428(H428), C430(H430)
6.c Fitted hexagon refined as free rotating group:
 C2(C7A,C6A,C5A,C4A,C3A), C102(C203,C204,C205,C206,C207), C902(C901,C906,C905,
 C904,C903), C806(C805,C804,C803,C802,C801), C301(C302,C303,C304,C305,C306),
 C501(C506,C505,C504,C503,C502)
6.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C39A(H39D,H39E,H39F), C40(H40A,H40B,H40C), C40A(H40D,H40E,H40F), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C),
 C122(H12C,H12D,H12E), C123(H12F,H12G,H12H), C124(H12I,H12J,H12K), C125(H12L,
 H12M,H12N), C137(H13E,H13F,H13G), C138(H13H,H13I,H13J), C139(H13K,H13L,H13M),
 C140(H14A,H14B,H14C), C152(H15C,H15D,H15E), C153(H15F,H15G,H15H), C154(H15I,
 H15J,H15K), C155(H15L,H15M,H15N), C252(H25D,H25E,H25F), C253(H25G,H25H,H25I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.30003(2) 0.49300(2) 0.15596(2) 0.01813(5) Uani 1 1 d . . . . .
F8 F 0.6379(2) 0.5748(2) 0.25585(12) 0.0387(11) Uani 0.689(5) 1 d . U P A 1
F8A F 0.4515(6) 0.3561(4) 0.2790(2) 0.036(2) Uani 0.311(5) 1 d . U P A 2
F9 F 0.5207(2) 0.5945(2) 0.19418(11) 0.0336(10) Uani 0.689(5) 1 d . U P A 1
F9A F 0.3119(4) 0.3584(3) 0.2209(2) 0.027(2) Uani 0.311(5) 1 d . U P A 2
O18 O 0.5740(2) 0.43652(19) 0.04895(10) 0.0319(7) Uani 1 1 d . . . . .
O21 O 0.5587(2) 0.62378(19) 0.04107(10) 0.0325(7) Uani 1 1 d . . . . .
O33 O 0.1427(2) 0.46963(18) 0.31407(9) 0.0294(7) Uani 1 1 d . . . . .
O36 O 0.0169(2) 0.31389(18) 0.24147(10) 0.0323(7) Uani 1 1 d . U . . .
O48 O 0.0631(3) 0.4548(2) 0.00787(11) 0.0484(10) Uani 1 1 d . . . . .
O51 O 0.0158(3) 0.5958(3) 0.08108(11) 0.0508(11) Uani 1 1 d . . . . .
N12 N 0.4599(2) 0.4570(2) 0.09666(11) 0.0214(7) Uani 1 1 d . . . . .
N15 N 0.4522(2) 0.5752(2) 0.09229(11) 0.0215(7) Uani 1 1 d . . . . .
N27 N 0.2022(2) 0.4969(2) 0.24727(11) 0.0201(7) Uani 1 1 d . . . . .
N30 N 0.1249(2) 0.3983(2) 0.20258(11) 0.0216(7) Uani 1 1 d . . . . .
N42 N 0.1681(3) 0.4679(2) 0.06740(12) 0.0307(9) Uani 1 1 d . . . . .
N45 N 0.1384(3) 0.5568(2) 0.11302(11) 0.0282(8) Uani 1 1 d . . . . .
C2 C 0.4004(3) 0.4799(2) 0.20277(11) 0.0249(9) Uani 1 1 d . U . . .
C7A C 0.3899(3) 0.4163(2) 0.22689(13) 0.032(3) Uani 0.311(5) 1 d G U P A 2
C6A C 0.4633(4) 0.4163(4) 0.25718(17) 0.030(3) Uani 0.311(5) 1 d G U P A 2
C5A C 0.5474(4) 0.4800(5) 0.2634(2) 0.030(3) Uani 0.311(5) 1 d G U P A 2
H5A H 0.5976 0.4801 0.2841 0.036 Uiso 0.311(5) 1 calc R . P A 2
C4A C 0.5580(4) 0.5437(4) 0.2392(3) 0.029(3) Uani 0.311(5) 1 d G U P A 2
H4A H 0.6154 0.5872 0.2435 0.035 Uiso 0.311(5) 1 calc R . P A 2
C3A C 0.4845(4) 0.5436(3) 0.20894(19) 0.030(3) Uani 0.311(5) 1 d G U P A 2
H3A H 0.4918 0.5871 0.1925 0.036 Uiso 0.311(5) 1 calc R . P A 2
C3 C 0.3764(5) 0.4134(4) 0.22719(18) 0.0303(15) Uani 0.689(5) 1 d . U P A 1
H3 H 0.3147 0.3752 0.2207 0.036 Uiso 0.689(5) 1 calc R . P A 1
C4 C 0.4371(5) 0.4009(5) 0.2598(2) 0.0331(15) Uani 0.689(5) 1 d . U P A 1
H4 H 0.4169 0.3555 0.2749 0.040 Uiso 0.689(5) 1 calc R . P A 1
C5 C 0.5278(5) 0.4559(3) 0.2700(2) 0.0293(14) Uani 0.689(5) 1 d . U P A 1
H5 H 0.5709 0.4489 0.2921 0.035 Uiso 0.689(5) 1 calc R . P A 1
C6 C 0.5533(4) 0.5206(3) 0.24729(17) 0.0247(13) Uani 0.689(5) 1 d . U P A 1
C7 C 0.4915(4) 0.5308(3) 0.21470(17) 0.0224(13) Uani 0.689(5) 1 d . U P A 1
C11 C 0.4116(3) 0.5104(2) 0.11349(13) 0.0202(8) Uani 1 1 d . . . . .
C13 C 0.5237(3) 0.4876(3) 0.06536(13) 0.0257(9) Uani 1 1 d . . . . .
C14 C 0.5190(3) 0.5610(3) 0.06291(13) 0.0259(9) Uani 1 1 d . . . . .
C16 C 0.4855(3) 0.3831(3) 0.10770(14) 0.0244(9) Uani 1 1 d . . . . .
C17 C 0.5222(3) 0.3611(3) 0.06318(14) 0.0294(10) Uani 1 1 d . . . . .
H17A H 0.5663 0.3270 0.0658 0.035 Uiso 1 1 calc R . . . .
H17B H 0.4668 0.3322 0.0423 0.035 Uiso 1 1 calc R . . . .
C19 C 0.4478(3) 0.6590(3) 0.09207(14) 0.0251(9) Uani 1 1 d . . . . .
C20 C 0.5412(3) 0.6914(3) 0.06742(16) 0.0326(10) Uani 1 1 d . . . . .
H20A H 0.5316 0.7311 0.0487 0.039 Uiso 1 1 calc R . . . .
H20B H 0.5975 0.7174 0.0884 0.039 Uiso 1 1 calc R . . . .
C22 C 0.5696(3) 0.4075(3) 0.14226(15) 0.0337(11) Uani 1 1 d . . . . .
H22A H 0.6212 0.4517 0.1336 0.050 Uiso 1 1 calc GR . . . .
H22B H 0.5954 0.3621 0.1452 0.050 Uiso 1 1 calc GR . . . .
H22C H 0.5462 0.4245 0.1702 0.050 Uiso 1 1 calc GR . . . .
C23 C 0.4033(3) 0.3168(3) 0.12053(15) 0.0307(10) Uani 1 1 d . . . . .
H23A H 0.3786 0.3351 0.1478 0.046 Uiso 1 1 calc GR . . . .
H23B H 0.4272 0.2707 0.1245 0.046 Uiso 1 1 calc GR . . . .
H23C H 0.3507 0.3014 0.0976 0.046 Uiso 1 1 calc GR . . . .
C24 C 0.4597(3) 0.7049(3) 0.13723(14) 0.0309(10) Uani 1 1 d . . . . .
H24A H 0.4035 0.6818 0.1538 0.046 Uiso 1 1 calc GR . . . .
H24B H 0.4636 0.7609 0.1349 0.046 Uiso 1 1 calc GR . . . .
H24C H 0.5195 0.7018 0.1522 0.046 Uiso 1 1 calc GR . . . .
C25 C 0.3574(3) 0.6622(3) 0.06566(15) 0.0318(10) Uani 1 1 d . . . . .
H25A H 0.3577 0.6367 0.0359 0.048 Uiso 1 1 calc GR . . . .
H25B H 0.3580 0.7179 0.0650 0.048 Uiso 1 1 calc GR . . . .
H25C H 0.2987 0.6339 0.0791 0.048 Uiso 1 1 calc GR . . . .
C26 C 0.1992(3) 0.4673(2) 0.20401(13) 0.0212(9) Uani 1 1 d . . . . .
C28 C 0.1367(3) 0.4452(3) 0.27085(13) 0.0238(9) Uani 1 1 d . . . . .
C29 C 0.0874(3) 0.3842(3) 0.24238(14) 0.0243(9) Uani 1 1 d . . . . .
C31 C 0.2448(3) 0.5718(2) 0.27856(13) 0.0232(9) Uani 1 1 d . . . . .
C32 C 0.2363(3) 0.5315(3) 0.32020(14) 0.0290(10) Uani 1 1 d . . . . .
H32A H 0.2906 0.5076 0.3240 0.035 Uiso 1 1 calc R . . . .
H32B H 0.2370 0.5704 0.3460 0.035 Uiso 1 1 calc R . . . .
C34 C 0.0793(3) 0.3275(3) 0.17013(14) 0.0305(10) Uani 1 1 d . U . . .
C35 C 0.0341(5) 0.2682(3) 0.20146(17) 0.0364(14) Uani 0.758(9) 1 d . U P B 1
H35A H -0.0281 0.2314 0.1883 0.044 Uiso 0.758(9) 1 calc R . P B 1
H35B H 0.0788 0.2363 0.2079 0.044 Uiso 0.758(9) 1 calc R . P B 1
C35A C -0.0100(8) 0.2860(10) 0.1963(3) 0.0364(14) Uani 0.242(9) 1 d . U P B 2
H35C H -0.0691 0.3006 0.1872 0.044 Uiso 0.242(9) 1 calc R . P B 2
H35D H -0.0237 0.2273 0.1909 0.044 Uiso 0.242(9) 1 calc R . P B 2
C37 C 0.3485(3) 0.6174(3) 0.27202(14) 0.0285(10) Uani 1 1 d . . . . .
H37A H 0.3909 0.5823 0.2739 0.043 Uiso 1 1 calc GR . . . .
H37B H 0.3701 0.6632 0.2946 0.043 Uiso 1 1 calc GR . . . .
H37C H 0.3520 0.6361 0.2433 0.043 Uiso 1 1 calc GR . . . .
C38 C 0.1748(3) 0.6242(3) 0.27964(15) 0.0289(10) Uani 1 1 d . . . . .
H38A H 0.1761 0.6474 0.2523 0.043 Uiso 1 1 calc GR . . . .
H38B H 0.1951 0.6670 0.3040 0.043 Uiso 1 1 calc GR . . . .
H38C H 0.1085 0.5916 0.2834 0.043 Uiso 1 1 calc GR . . . .
C39 C 0.1611(4) 0.3021(4) 0.1465(2) 0.0350(16) Uani 0.758(9) 1 d . U P B 1
H39A H 0.1992 0.3463 0.1320 0.053 Uiso 0.758(9) 1 calc GR . P B 1
H39B H 0.1326 0.2558 0.1248 0.053 Uiso 0.758(9) 1 calc GR . P B 1
H39C H 0.2037 0.2881 0.1677 0.053 Uiso 0.758(9) 1 calc GR . P B 1
C39A C 0.1388(13) 0.2696(11) 0.1593(8) 0.0350(16) Uani 0.242(9) 1 d . U P B 2
H39D H 0.1938 0.2943 0.1425 0.053 Uiso 0.242(9) 1 calc GR . P B 2
H39E H 0.0977 0.2212 0.1420 0.053 Uiso 0.242(9) 1 calc GR . P B 2
H39F H 0.1633 0.2556 0.1863 0.053 Uiso 0.242(9) 1 calc GR . P B 2
C40 C 0.0075(4) 0.3453(4) 0.1394(2) 0.0284(14) Uani 0.758(9) 1 d . U P B 1
H40A H -0.0434 0.3607 0.1559 0.043 Uiso 0.758(9) 1 calc GR . P B 1
H40B H -0.0223 0.2976 0.1188 0.043 Uiso 0.758(9) 1 calc GR . P B 1
H40C H 0.0411 0.3890 0.1235 0.043 Uiso 0.758(9) 1 calc GR . P B 1
C40A C 0.0356(13) 0.3519(16) 0.1296(5) 0.0284(14) Uani 0.242(9) 1 d . U P B 2
H40D H -0.0058 0.3862 0.1388 0.043 Uiso 0.242(9) 1 calc GR . P B 2
H40E H -0.0036 0.3040 0.1113 0.043 Uiso 0.242(9) 1 calc GR . P B 2
H40F H 0.0884 0.3810 0.1130 0.043 Uiso 0.242(9) 1 calc GR . P B 2
C41 C 0.1981(3) 0.5070(3) 0.10907(13) 0.0241(9) Uani 1 1 d . . . . .
C43 C 0.0933(3) 0.4911(3) 0.04873(15) 0.0380(12) Uani 1 1 d . . . . .
C44 C 0.0754(3) 0.5473(3) 0.07702(15) 0.0385(12) Uani 1 1 d . . . . .
C46 C 0.1986(3) 0.4157(3) 0.03168(14) 0.0282(10) Uani 1 1 d . . . . .
C47 C 0.1030(4) 0.3848(3) 0.00484(16) 0.0406(12) Uani 1 1 d . . . . .
H47A H 0.1136 0.3675 -0.0257 0.049 Uiso 1 1 calc R . . . .
H47B H 0.0586 0.3395 0.0170 0.049 Uiso 1 1 calc R . . . .
C49 C 0.1150(3) 0.6158(3) 0.14671(14) 0.0299(10) Uani 1 1 d . . . . .
C50 C 0.0652(4) 0.6579(3) 0.11620(15) 0.0415(13) Uani 1 1 d . . . . .
H50A H 0.0177 0.6808 0.1318 0.050 Uiso 1 1 calc R . . . .
H50B H 0.1140 0.7013 0.1045 0.050 Uiso 1 1 calc R . . . .
C52 C 0.2779(4) 0.4653(3) 0.00861(16) 0.0414(12) Uani 1 1 d . . . . .
H52A H 0.2569 0.5092 -0.0015 0.062 Uiso 1 1 calc GR . . . .
H52B H 0.2933 0.4325 -0.0164 0.062 Uiso 1 1 calc GR . . . .
H52C H 0.3360 0.4871 0.0285 0.062 Uiso 1 1 calc GR . . . .
C53 C 0.2282(4) 0.3449(3) 0.04664(17) 0.0455(13) Uani 1 1 d . . . . .
H53A H 0.2843 0.3648 0.0678 0.068 Uiso 1 1 calc GR . . . .
H53B H 0.2459 0.3138 0.0215 0.068 Uiso 1 1 calc GR . . . .
H53C H 0.1735 0.3110 0.0602 0.068 Uiso 1 1 calc GR . . . .
C54 C 0.2041(3) 0.6757(3) 0.17017(14) 0.0293(10) Uani 1 1 d . . . . .
H54A H 0.1838 0.7162 0.1890 0.044 Uiso 1 1 calc GR . . . .
H54B H 0.2474 0.7015 0.1488 0.044 Uiso 1 1 calc GR . . . .
H54C H 0.2389 0.6482 0.1879 0.044 Uiso 1 1 calc GR . . . .
C55 C 0.0421(3) 0.5714(3) 0.17654(15) 0.0351(11) Uani 1 1 d . . . . .
H55A H 0.0719 0.5378 0.1923 0.053 Uiso 1 1 calc GR . . . .
H55B H -0.0158 0.5378 0.1591 0.053 Uiso 1 1 calc GR . . . .
H55C H 0.0232 0.6099 0.1974 0.053 Uiso 1 1 calc GR . . . .
Ir2 Ir 0.37828(2) 0.11132(2) 0.34879(2) 0.01503(4) Uani 1 1 d . . . . .
F108 F 0.0738(3) 0.0385(3) 0.22821(16) 0.0483(15) Uani 0.578(5) 1 d . U P C 1
F109 F 0.1573(3) 0.0281(2) 0.30300(14) 0.0344(13) Uani 0.578(5) 1 d . U P C 1
F208 F 0.3356(5) 0.2011(4) 0.18960(17) 0.0439(19) Uani 0.422(5) 1 d . U P C 2
F209 F 0.4375(3) 0.2035(3) 0.26280(17) 0.0337(17) Uani 0.422(5) 1 d . U P C 2
O118 O 0.3261(2) 0.40718(18) 0.37401(10) 0.0320(7) Uani 1 1 d . . . . .
O121 O 0.5683(2) 0.42764(18) 0.37735(11) 0.0349(8) Uani 1 1 d . . . . .
O133 O 0.3283(3) -0.18830(19) 0.26285(10) 0.0400(8) Uani 1 1 d . . . . .
O136 O 0.2021(2) -0.19868(18) 0.35452(10) 0.0369(8) Uani 1 1 d . . . . .
O148 O 0.5066(2) 0.14781(19) 0.52196(9) 0.0334(7) Uani 1 1 d . U . . .
O151 O 0.6279(2) 0.0376(2) 0.46412(10) 0.0368(8) Uani 1 1 d . . . . .
N112 N 0.3421(2) 0.2800(2) 0.36125(11) 0.0206(7) Uani 1 1 d . . . . .
N115 N 0.4943(2) 0.29280(19) 0.36584(10) 0.0192(7) Uani 1 1 d . . . . .
N127 N 0.3594(2) -0.0588(2) 0.29582(10) 0.0217(7) Uani 1 1 d . . . . .
N130 N 0.2802(2) -0.0671(2) 0.35299(10) 0.0206(7) Uani 1 1 d . . . . .
N142 N 0.4462(2) 0.1362(2) 0.45101(11) 0.0210(7) Uani 1 1 d . . . . .
N145 N 0.5225(2) 0.0652(2) 0.41437(10) 0.0196(7) Uani 1 1 d . . . . .
C102 C 0.3055(2) 0.11595(18) 0.29002(10) 0.0215(8) Uani 1 1 d . U . . .
C203 C 0.2090(3) 0.0697(3) 0.28417(17) 0.030(2) Uani 0.422(5) 1 d G U P C 2
H203 H 0.1800 0.0393 0.3063 0.036 Uiso 0.422(5) 1 calc R . P C 2
C204 C 0.1550(3) 0.0680(5) 0.2459(2) 0.031(2) Uani 0.422(5) 1 d G U P C 2
H204 H 0.0890 0.0364 0.2419 0.038 Uiso 0.422(5) 1 calc R . P C 2
C205 C 0.1975(4) 0.1126(5) 0.21357(17) 0.034(2) Uani 0.422(5) 1 d G U P C 2
H205 H 0.1606 0.1114 0.1874 0.041 Uiso 0.422(5) 1 calc R . P C 2
C206 C 0.2940(4) 0.1588(3) 0.21942(13) 0.034(2) Uani 0.422(5) 1 d G U P C 2
C207 C 0.3480(3) 0.1605(2) 0.25765(12) 0.030(2) Uani 0.422(5) 1 d G U P C 2
C103 C 0.3527(6) 0.1624(4) 0.2592(2) 0.0291(19) Uani 0.578(5) 1 d . U P C 1
H103 H 0.4187 0.1921 0.2661 0.035 Uiso 0.578(5) 1 calc R . P C 1
C104 C 0.3122(8) 0.1691(5) 0.2195(3) 0.0361(18) Uani 0.578(5) 1 d . U P C 1
H104 H 0.3498 0.2024 0.2003 0.043 Uiso 0.578(5) 1 calc R . P C 1
C105 C 0.2155(5) 0.1266(4) 0.2075(3) 0.0334(18) Uani 0.578(5) 1 d . U P C 1
H105 H 0.1859 0.1297 0.1802 0.040 Uiso 0.578(5) 1 calc R . P C 1
C106 C 0.1648(5) 0.0801(4) 0.2367(2) 0.0277(16) Uani 0.578(5) 1 d . U P C 1
C107 C 0.2095(4) 0.0749(3) 0.2763(2) 0.0215(15) Uani 0.578(5) 1 d . U P C 1
C111 C 0.4067(3) 0.2344(2) 0.35918(12) 0.0175(8) Uani 1 1 d . . . . .
C113 C 0.3884(3) 0.3609(2) 0.37022(14) 0.0252(9) Uani 1 1 d . . . . .
C114 C 0.4837(3) 0.3690(2) 0.37243(13) 0.0238(9) Uani 1 1 d . . . . .
C116 C 0.2345(3) 0.2712(3) 0.35434(13) 0.0239(9) Uani 1 1 d . . . . .
C117 C 0.2335(3) 0.3503(3) 0.38129(15) 0.0308(10) Uani 1 1 d . . . . .
H11A H 0.1779 0.3685 0.3713 0.037 Uiso 1 1 calc R . . . .
H11B H 0.2284 0.3438 0.4126 0.037 Uiso 1 1 calc R . . . .
C119 C 0.6008(3) 0.2990(3) 0.36629(14) 0.0234(9) Uani 1 1 d . . . . .
C120 C 0.6429(4) 0.3900(3) 0.3739(2) 0.0535(16) Uani 1 1 d . . . . .
H12A H 0.6858 0.4053 0.4009 0.064 Uiso 1 1 calc R . . . .
H12B H 0.6829 0.4081 0.3493 0.064 Uiso 1 1 calc R . . . .
C122 C 0.2100(3) 0.2756(3) 0.30668(13) 0.0270(10) Uani 1 1 d . . . . .
H12C H 0.2540 0.3237 0.2975 0.041 Uiso 1 1 calc GR . . . .
H12D H 0.1424 0.2777 0.3031 0.041 Uiso 1 1 calc GR . . . .
H12E H 0.2177 0.2284 0.2888 0.041 Uiso 1 1 calc GR . . . .
C123 C 0.1678(3) 0.1997(3) 0.37084(15) 0.0311(10) Uani 1 1 d . . . . .
H12F H 0.1764 0.1509 0.3549 0.047 Uiso 1 1 calc GR . . . .
H12G H 0.1000 0.2006 0.3665 0.047 Uiso 1 1 calc GR . . . .
H12H H 0.1835 0.2009 0.4019 0.047 Uiso 1 1 calc GR . . . .
C124 C 0.6272(4) 0.2659(4) 0.32283(19) 0.0555(17) Uani 1 1 d . . . . .
H12I H 0.5972 0.2081 0.3180 0.083 Uiso 1 1 calc GR . . . .
H12J H 0.6982 0.2771 0.3224 0.083 Uiso 1 1 calc GR . . . .
H12K H 0.6034 0.2910 0.2998 0.083 Uiso 1 1 calc GR . . . .
C125 C 0.6347(3) 0.2643(4) 0.4042(2) 0.0557(17) Uani 1 1 d . . . . .
H12L H 0.6149 0.2880 0.4313 0.084 Uiso 1 1 calc GR . . . .
H12M H 0.7058 0.2758 0.4052 0.084 Uiso 1 1 calc GR . . . .
H12N H 0.6052 0.2064 0.4006 0.084 Uiso 1 1 calc GR . . . .
C126 C 0.3396(3) -0.0111(2) 0.33120(12) 0.0188(8) Uani 1 1 d . . . . .
C128 C 0.3139(3) -0.1388(3) 0.29714(14) 0.0286(10) Uani 1 1 d . . . . .
C129 C 0.2639(3) -0.1442(2) 0.33287(14) 0.0266(9) Uani 1 1 d . . . . .
C131 C 0.3953(3) -0.0530(3) 0.25032(13) 0.0270(10) Uani 1 1 d . . . . .
C132 C 0.4081(4) -0.1377(3) 0.24258(15) 0.0366(11) Uani 1 1 d . . . . .
H13A H 0.4057 -0.1558 0.2110 0.044 Uiso 1 1 calc R . . . .
H13B H 0.4715 -0.1386 0.2559 0.044 Uiso 1 1 calc R . . . .
C134 C 0.2267(3) -0.0687(2) 0.39344(13) 0.0230(9) Uani 1 1 d . . . . .
C135 C 0.1533(3) -0.1511(3) 0.38192(15) 0.0342(11) Uani 1 1 d . . . . .
H13C H 0.1336 -0.1760 0.4086 0.041 Uiso 1 1 calc R . . . .
H13D H 0.0944 -0.1465 0.3662 0.041 Uiso 1 1 calc R . . . .
C137 C 0.3135(3) -0.0475(3) 0.21953(14) 0.0300(10) Uani 1 1 d . . . . .
H13E H 0.2536 -0.0886 0.2239 0.045 Uiso 1 1 calc GR . . . .
H13F H 0.3315 -0.0555 0.1894 0.045 Uiso 1 1 calc GR . . . .
H13G H 0.3027 0.0053 0.2255 0.045 Uiso 1 1 calc GR . . . .
C138 C 0.4880(3) 0.0109(3) 0.24571(15) 0.0390(12) Uani 1 1 d . . . . .
H13H H 0.4810 0.0629 0.2579 0.058 Uiso 1 1 calc GR . . . .
H13I H 0.5011 0.0118 0.2148 0.058 Uiso 1 1 calc GR . . . .
H13J H 0.5423 -0.0002 0.2613 0.058 Uiso 1 1 calc GR . . . .
C139 C 0.1750(4) -0.0040(3) 0.39789(16) 0.0387(12) Uani 1 1 d . . . . .
H13K H 0.2231 0.0484 0.3995 0.058 Uiso 1 1 calc GR . . . .
H13L H 0.1391 -0.0070 0.4245 0.058 Uiso 1 1 calc GR . . . .
H13M H 0.1293 -0.0114 0.3726 0.058 Uiso 1 1 calc GR . . . .
C140 C 0.2919(3) -0.0679(3) 0.43336(14) 0.0280(10) Uani 1 1 d . . . . .
H14A H 0.3191 -0.1134 0.4292 0.042 Uiso 1 1 calc GR . . . .
H14B H 0.2534 -0.0714 0.4592 0.042 Uiso 1 1 calc GR . . . .
H14C H 0.3451 -0.0182 0.4373 0.042 Uiso 1 1 calc GR . . . .
C141 C 0.4521(3) 0.1041(2) 0.40824(12) 0.0167(8) Uani 1 1 d . . . . .
C143 C 0.5096(3) 0.1177(3) 0.48001(13) 0.0259(9) Uani 1 1 d . . . . .
C144 C 0.5566(3) 0.0731(3) 0.45719(14) 0.0270(10) Uani 1 1 d . . . . .
C146 C 0.3923(3) 0.1858(2) 0.47777(13) 0.0247(9) Uani 1 1 d . U . . .
C147 C 0.4631(4) 0.2122(3) 0.51871(17) 0.0312(14) Uani 0.763(7) 1 d . U P D 1
H14D H 0.5138 0.2623 0.5156 0.037 Uiso 0.763(7) 1 calc R . P D 1
H14E H 0.4274 0.2209 0.5449 0.037 Uiso 0.763(7) 1 calc R . P D 1
C149 C 0.5778(3) 0.0156(3) 0.38817(14) 0.0281(10) Uani 1 1 d . . . . .
C150 C 0.6641(3) 0.0270(3) 0.42159(15) 0.0382(12) Uani 1 1 d . . . . .
H15A H 0.6891 -0.0204 0.4184 0.046 Uiso 1 1 calc R . . . .
H15B H 0.7177 0.0743 0.4171 0.046 Uiso 1 1 calc R . . . .
C152 C 0.3768(5) 0.2574(3) 0.45933(18) 0.0338(15) Uani 0.763(7) 1 d . U P D 1
H15C H 0.4387 0.2892 0.4498 0.051 Uiso 0.763(7) 1 calc GR . P D 1
H15D H 0.3527 0.2900 0.4817 0.051 Uiso 0.763(7) 1 calc GR . P D 1
H15E H 0.3289 0.2397 0.4345 0.051 Uiso 0.763(7) 1 calc GR . P D 1
C153 C 0.2958(4) 0.1307(4) 0.4904(2) 0.0363(16) Uani 0.763(7) 1 d . U P D 1
H15F H 0.2512 0.1112 0.4644 0.054 Uiso 0.763(7) 1 calc GR . P D 1
H15G H 0.2662 0.1605 0.5120 0.054 Uiso 0.763(7) 1 calc GR . P D 1
H15H H 0.3086 0.0853 0.5027 0.054 Uiso 0.763(7) 1 calc GR . P D 1
C154 C 0.6137(4) 0.0482(3) 0.34680(16) 0.0376(12) Uani 1 1 d . . . . .
H15I H 0.5579 0.0492 0.3280 0.056 Uiso 1 1 calc GR . . . .
H15J H 0.6496 0.0142 0.3317 0.056 Uiso 1 1 calc GR . . . .
H15K H 0.6568 0.1025 0.3538 0.056 Uiso 1 1 calc GR . . . .
C155 C 0.5187(3) -0.0713(3) 0.38066(15) 0.0327(11) Uani 1 1 d . . . . .
H15L H 0.4973 -0.0893 0.4085 0.049 Uiso 1 1 calc GR . . . .
H15M H 0.5591 -0.1036 0.3675 0.049 Uiso 1 1 calc GR . . . .
H15N H 0.4616 -0.0771 0.3611 0.049 Uiso 1 1 calc GR . . . .
C247 C 0.4100(7) 0.1607(10) 0.5220(3) 0.031(3) Uani 0.237(7) 1 d . U P D 2
H24D H 0.4077 0.2029 0.5456 0.037 Uiso 0.237(7) 1 calc R . P D 2
H24E H 0.3599 0.1110 0.5263 0.037 Uiso 0.237(7) 1 calc R . P D 2
C252 C 0.4517(13) 0.2710(6) 0.4742(5) 0.029(4) Uani 0.237(7) 1 d . U P D 2
H25D H 0.5197 0.2782 0.4839 0.044 Uiso 0.237(7) 1 calc GR . P D 2
H25E H 0.4251 0.3082 0.4926 0.044 Uiso 0.237(7) 1 calc GR . P D 2
H25F H 0.4486 0.2815 0.4439 0.044 Uiso 0.237(7) 1 calc GR . P D 2
C253 C 0.2863(7) 0.1713(12) 0.4646(5) 0.034(4) Uani 0.237(7) 1 d . U P D 2
H25G H 0.2795 0.1791 0.4340 0.051 Uiso 0.237(7) 1 calc GR . P D 2
H25H H 0.2597 0.2089 0.4828 0.051 Uiso 0.237(7) 1 calc GR . P D 2
H25I H 0.2505 0.1166 0.4685 0.051 Uiso 0.237(7) 1 calc GR . P D 2
F91 F 0.3180(13) 0.8825(9) -0.0325(6) 0.1289(15) Uani 0.301(5) 1 d . U P E 2
F92 F 0.3664(11) 0.7766(10) -0.0892(5) 0.1289(15) Uani 0.301(5) 1 d . U P E 2
C902 C 0.2967(10) 0.7516(8) -0.0634(4) 0.1289(15) Uani 0.301(5) 1 d . . P E 2
C901 C 0.2714(10) 0.8069(9) -0.0338(4) 0.1289(15) Uani 0.301(5) 1 d G . P E 2
C906 C 0.1975(12) 0.7817(13) -0.0059(5) 0.1289(15) Uani 0.301(5) 1 d G . P E 2
H906 H 0.1802 0.8195 0.0144 0.155 Uiso 0.301(5) 1 calc R . P E 2
C905 C 0.1488(13) 0.7010(14) -0.0077(7) 0.1289(15) Uani 0.301(5) 1 d G . P E 2
H905 H 0.0982 0.6838 0.0113 0.155 Uiso 0.301(5) 1 calc R . P E 2
C904 C 0.1740(14) 0.6457(10) -0.0374(7) 0.1289(15) Uani 0.301(5) 1 d G . P E 2
H904 H 0.1408 0.5906 -0.0386 0.155 Uiso 0.301(5) 1 calc R . P E 2
C903 C 0.2480(14) 0.6709(8) -0.0653(6) 0.1289(15) Uani 0.301(5) 1 d G . P E 2
H903 H 0.2653 0.6331 -0.0855 0.155 Uiso 0.301(5) 1 calc R . P E 2
F81 F 0.1688(5) 0.7559(5) 0.0273(2) 0.1289(15) Uani 0.699(5) 1 d . U P E 1
F82 F 0.2544(6) 0.8510(5) -0.0287(3) 0.1289(15) Uani 0.699(5) 1 d . U P E 1
C806 C 0.1561(6) 0.6412(5) -0.0222(3) 0.1289(15) Uani 0.699(5) 1 d . . P E 1
H806 H 0.1253 0.6071 -0.0020 0.155 Uiso 0.699(5) 1 calc R . P E 1
C805 C 0.1734(7) 0.6090(5) -0.0633(3) 0.1289(15) Uani 0.699(5) 1 d G . P E 1
H805 H 0.1543 0.5528 -0.0711 0.155 Uiso 0.699(5) 1 calc R . P E 1
C804 C 0.2185(7) 0.6590(6) -0.0930(3) 0.1289(15) Uani 0.699(5) 1 d G . P E 1
H804 H 0.2303 0.6370 -0.1211 0.155 Uiso 0.699(5) 1 calc R . P E 1
C803 C 0.2463(6) 0.7412(6) -0.0816(2) 0.1289(15) Uani 0.699(5) 1 d G . P E 1
H803 H 0.2771 0.7754 -0.1019 0.155 Uiso 0.699(5) 1 calc R . P E 1
C802 C 0.2290(4) 0.7735(4) -0.0405(2) 0.1289(15) Uani 0.699(5) 1 d G . P E 1
C801 C 0.1839(4) 0.7235(5) -0.0108(2) 0.1289(15) Uani 0.699(5) 1 d G . P E 1
F1 F 0.9640(4) 1.1499(5) 0.2764(2) 0.069(2) Uani 0.587(7) 1 d . U P F 1
F1A F 0.8527(7) 1.1340(6) 0.3215(2) 0.067(3) Uani 0.413(7) 1 d . U P F 2
F2 F 0.8522(6) 1.0620(4) 0.30157(19) 0.084(2) Uani 0.587(7) 1 d . U P F 1
F2A F 0.9808(6) 1.1732(5) 0.2877(3) 0.063(3) Uani 0.413(7) 1 d . U P F 2
F3 F 0.8506(5) 1.1827(5) 0.3100(2) 0.089(3) Uani 0.587(7) 1 d . U P F 1
F3A F 0.9240(7) 1.0504(4) 0.2938(2) 0.057(2) Uani 0.413(7) 1 d . U P F 2
F4 F 0.5879(6) 1.2139(5) 0.2196(2) 0.096(3) Uani 0.587(7) 1 d . U P F 1
F4A F 0.7309(9) 1.2625(6) 0.1686(4) 0.098(4) Uani 0.413(7) 1 d . U P F 2
F5 F 0.6898(7) 1.2693(4) 0.1777(3) 0.101(3) Uani 0.587(7) 1 d . U P F 1
F5A F 0.6581(11) 1.2482(7) 0.2268(3) 0.106(3) Uani 0.413(7) 1 d . U P F 2
F6 F 0.5740(5) 1.1717(5) 0.1515(3) 0.0873(19) Uani 0.587(7) 1 d . U P F 1
F6A F 0.5954(7) 1.1748(7) 0.1691(4) 0.0873(19) Uani 0.413(7) 1 d . U P F 2
F7 F 1.2078(3) 0.9780(4) 0.1271(4) 0.073(2) Uani 0.65(3) 1 d . U P G 1
F7A F 1.0940(13) 0.8515(6) 0.1006(6) 0.076(4) Uani 0.35(3) 1 d . U P G 2
F8B F 1.1245(8) 0.8718(7) 0.0886(3) 0.074(3) Uani 0.65(3) 1 d . U P G 1
F8C F 1.1237(11) 0.9199(12) 0.1632(2) 0.055(4) Uani 0.35(3) 1 d . U P G 2
F9B F 1.1028(6) 0.8895(8) 0.1560(3) 0.072(3) Uani 0.65(3) 1 d . U P G 1
F9C F 1.2061(6) 0.9616(10) 0.1098(7) 0.077(4) Uani 0.35(3) 1 d . U P G 2
F10 F 1.0830(8) 1.1214(8) 0.0157(4) 0.076(3) Uani 0.53(3) 1 d . U P H 1
F10A F 0.9791(11) 1.1832(5) 0.0544(3) 0.047(3) Uani 0.47(3) 1 d . U P H 2
F11 F 0.9290(8) 1.0993(6) 0.0085(3) 0.060(3) Uani 0.53(3) 1 d . U P H 1
F11A F 1.1030(5) 1.1468(8) 0.0337(6) 0.082(4) Uani 0.47(3) 1 d . U P H 2
F12 F 1.0107(11) 1.1909(3) 0.0573(3) 0.055(3) Uani 0.53(3) 1 d . U P H 1
F12A F 0.9622(13) 1.0910(6) 0.0007(2) 0.074(3) Uani 0.47(3) 1 d . U P H 2
F13 F 0.7004(2) 0.7512(2) 0.29005(9) 0.0512(8) Uani 1 1 d . U . . .
F14 F 0.56093(19) 0.74460(19) 0.26077(10) 0.0460(7) Uani 1 1 d . U . . .
F15 F 0.6568(2) 0.85752(18) 0.28593(9) 0.0531(8) Uani 1 1 d . U . . .
F16 F 0.8224(5) 0.6256(4) 0.15909(16) 0.0545(17) Uani 0.706(13) 1 d . U P I 1
F16A F 0.7830(14) 0.6658(7) 0.0922(2) 0.060(4) Uani 0.294(13) 1 d . U P I 2
F17 F 0.7028(4) 0.6106(4) 0.1142(3) 0.073(2) Uani 0.706(13) 1 d . U P I 1
F17A F 0.8577(8) 0.6491(8) 0.1489(5) 0.061(4) Uani 0.294(13) 1 d . U P I 2
F18 F 0.8423(6) 0.6841(3) 0.1031(2) 0.066(2) Uani 0.706(13) 1 d . U P I 1
F18A F 0.7067(8) 0.5964(4) 0.1379(5) 0.057(4) Uani 0.294(13) 1 d . U P I 2
F19 F 0.3480(3) 0.9101(4) 0.05880(14) 0.1097(18) Uani 1 1 d . U . . .
F20 F 0.3729(2) 0.8643(2) 0.11688(13) 0.0662(10) Uani 1 1 d . U . . .
F21 F 0.4166(3) 0.9883(2) 0.11475(14) 0.0745(11) Uani 1 1 d . U . . .
F22 F 0.5609(3) 0.8552(3) -0.05095(11) 0.0769(12) Uani 1 1 d . U . . .
F23 F 0.6763(3) 0.8128(2) -0.02824(12) 0.0717(11) Uani 1 1 d . U . . .
F24 F 0.7043(3) 0.9334(2) -0.03870(11) 0.0653(10) Uani 1 1 d . U . . .
C209 C 0.8764(3) 0.9776(3) 0.11707(14) 0.0291(10) Uani 1 1 d . . . . .
C210 C 0.9519(3) 0.9451(3) 0.12815(14) 0.0329(11) Uani 1 1 d . . . . .
H210 H 0.9408 0.9069 0.1482 0.039 Uiso 1 1 calc R . . . .
C211 C 1.0431(3) 0.9677(3) 0.11028(14) 0.0405(13) Uani 1 1 d . . . . .
C212 C 1.0621(4) 1.0238(3) 0.08154(16) 0.0447(14) Uani 1 1 d . . . . .
H212 H 1.1238 1.0388 0.0693 0.054 Uiso 1 1 calc R . . . .
C213 C 0.9897(3) 1.0578(3) 0.07097(15) 0.0391(12) Uani 1 1 d . . . . .
C214 C 0.8990(4) 1.0354(3) 0.08864(15) 0.0349(11) Uani 1 1 d . . . . .
H214 H 0.8509 1.0604 0.0811 0.042 Uiso 1 1 calc R . . . .
C215 C 1.1174(4) 0.9267(3) 0.12081(14) 0.0536(14) Uani 1 1 d . U . . .
C216 C 1.0058(3) 1.1177(3) 0.03924(17) 0.0542(15) Uani 1 1 d . U . . .
C217 C 0.7498(3) 0.8724(3) 0.16089(14) 0.0253(9) Uani 1 1 d . . . . .
C218 C 0.7118(3) 0.8645(3) 0.20195(14) 0.0268(9) Uani 1 1 d . . . . .
H218 H 0.6955 0.9084 0.2175 0.032 Uiso 1 1 calc R . . . .
C219 C 0.6973(3) 0.7935(3) 0.22067(14) 0.0253(9) Uani 1 1 d . . . . .
C220 C 0.7207(3) 0.7286(3) 0.19926(14) 0.0273(10) Uani 1 1 d . . . . .
H220 H 0.7126 0.6810 0.2124 0.033 Uiso 1 1 calc R . . . .
C221 C 0.7564(3) 0.7344(3) 0.15826(14) 0.0269(10) Uani 1 1 d . . . . .
C222 C 0.7694(3) 0.8039(3) 0.13952(14) 0.0267(10) Uani 1 1 d . . . . .
H222 H 0.7925 0.8056 0.1111 0.032 Uiso 1 1 calc R . . . .
C223 C 0.6549(3) 0.7870(3) 0.26394(15) 0.0326(10) Uani 1 1 d . . . . .
C224 C 0.7787(3) 0.6633(3) 0.13421(13) 0.0364(11) Uani 1 1 d . U . . .
C225 C 0.6817(3) 0.9328(3) 0.09824(15) 0.0292(10) Uani 1 1 d . . . . .
C226 C 0.5861(3) 0.9295(3) 0.10827(16) 0.0350(11) Uani 1 1 d . . . . .
H226 H 0.5726 0.9380 0.1380 0.042 Uiso 1 1 calc R . . . .
C227 C 0.5100(4) 0.9145(3) 0.07702(16) 0.0379(12) Uani 1 1 d . . . . .
C228 C 0.5255(4) 0.8971(3) 0.03335(16) 0.0371(11) Uani 1 1 d . . . . .
H228 H 0.4739 0.8863 0.0116 0.045 Uiso 1 1 calc R . . . .
C229 C 0.6184(3) 0.8962(3) 0.02260(15) 0.0322(10) Uani 1 1 d . . . . .
C230 C 0.6946(3) 0.9143(3) 0.05422(15) 0.0286(10) Uani 1 1 d . . . . .
H230 H 0.7578 0.9141 0.0455 0.034 Uiso 1 1 calc R . . . .
C231 C 0.4121(4) 0.9190(4) 0.09111(18) 0.0500(15) Uani 1 1 d . . . . .
C232 C 0.6386(4) 0.8754(3) -0.02371(17) 0.0432(13) Uani 1 1 d . . . . .
C301 C 0.7583(5) 1.0336(4) 0.17028(19) 0.0305(17) Uani 0.587(7) 1 d . U P F 1
C302 C 0.8141(4) 1.0490(3) 0.2094(2) 0.0307(16) Uani 0.587(7) 1 d G U P F 1
H302 H 0.8551 1.0166 0.2151 0.037 Uiso 0.587(7) 1 calc R . P F 1
C303 C 0.8098(4) 1.1119(3) 0.24003(14) 0.0338(17) Uani 0.587(7) 1 d G U P F 1
C304 C 0.7498(4) 1.1594(2) 0.23163(16) 0.0360(18) Uani 0.587(7) 1 d G U P F 1
H304 H 0.7469 1.2024 0.2526 0.043 Uiso 0.587(7) 1 calc R . P F 1
C305 C 0.6940(4) 1.1440(3) 0.19255(18) 0.0385(17) Uani 0.587(7) 1 d G U P F 1
C306 C 0.6983(5) 1.0811(4) 0.16188(15) 0.0339(17) Uani 0.587(7) 1 d G U P F 1
H306 H 0.6602 1.0706 0.1352 0.041 Uiso 0.587(7) 1 calc R . P F 1
C307 C 0.8691(6) 1.1271(4) 0.2814(3) 0.047(2) Uani 0.587(7) 1 d . U P F 1
C308 C 0.6338(6) 1.1970(5) 0.1860(2) 0.051(2) Uani 0.587(7) 1 d . U P F 1
C501 C 0.7773(8) 1.0315(5) 0.1755(3) 0.029(2) Uani 0.413(7) 1 d . U P F 2
C506 C 0.7267(6) 1.0868(5) 0.1689(2) 0.031(2) Uani 0.413(7) 1 d G U P F 2
H506 H 0.6884 1.0809 0.1426 0.037 Uiso 0.413(7) 1 calc R . P F 2
C505 C 0.7324(5) 1.1506(4) 0.2006(2) 0.035(2) Uani 0.413(7) 1 d G U P F 2
C504 C 0.7886(6) 1.1592(3) 0.2391(2) 0.037(2) Uani 0.413(7) 1 d G U P F 2
H504 H 0.7924 1.2028 0.2608 0.044 Uiso 0.413(7) 1 calc R . P F 2
C503 C 0.8391(5) 1.1039(4) 0.24580(19) 0.035(2) Uani 0.413(7) 1 d G U P F 2
C502 C 0.8335(6) 1.0401(4) 0.2140(3) 0.034(2) Uani 0.413(7) 1 d G U P F 2
H502 H 0.8680 1.0023 0.2186 0.041 Uiso 0.413(7) 1 calc R . P F 2
C507 C 0.8983(7) 1.1150(5) 0.2870(3) 0.044(3) Uani 0.413(7) 1 d . U P F 2
C508 C 0.6781(8) 1.2068(6) 0.1920(3) 0.058(3) Uani 0.413(7) 1 d . U P F 2
B200 B 0.7685(4) 0.9534(3) 0.13700(17) 0.0299(11) Uani 1 1 d . U . . .
F101 F -0.1396(6) 0.4108(6) 0.21880(18) 0.071(2) Uani 0.72(2) 1 d . U P J 1
F102 F -0.2785(3) 0.4207(5) 0.23861(17) 0.060(2) Uani 0.72(2) 1 d . U P J 1
F103 F -0.1716(8) 0.5226(3) 0.22346(18) 0.069(2) Uani 0.72(2) 1 d . U P J 1
F104 F -0.0136(3) 0.3251(2) 0.34779(14) 0.0724(11) Uani 1 1 d . U . . .
F105 F -0.1176(3) 0.3322(3) 0.39510(17) 0.0936(15) Uani 1 1 d . U . . .
F106 F 0.0274(3) 0.4087(2) 0.40440(13) 0.0628(9) Uani 1 1 d . U . . .
F107 F -0.5548(3) 0.6161(6) 0.4012(3) 0.055(2) Uani 0.68(2) 1 d . U P K 1
F110 F -0.3802(2) 0.44689(17) 0.48969(10) 0.0512(8) Uani 1 1 d . U . . .
F111 F -0.3933(2) 0.55109(18) 0.52821(9) 0.0432(7) Uani 1 1 d . U . . .
F112 F -0.2530(2) 0.5319(2) 0.52280(10) 0.0520(8) Uani 1 1 d . U . . .
F113 F 0.0162(9) 0.8686(4) 0.2358(3) 0.079(3) Uani 0.533(13) 1 d . U P L 1
F114 F 0.0908(4) 0.7881(7) 0.25380(19) 0.058(2) Uani 0.533(13) 1 d . U P L 1
F115 F -0.0472(5) 0.7448(5) 0.22363(19) 0.052(2) Uani 0.533(13) 1 d . U P L 1
F116 F -0.0590(3) 1.0021(2) 0.37798(13) 0.0686(11) Uani 1 1 d . U . . .
F117 F -0.2057(2) 0.9480(2) 0.35765(12) 0.0613(9) Uani 1 1 d . U . . .
F118 F -0.1492(4) 0.9297(2) 0.41864(11) 0.0823(13) Uani 1 1 d . U . . .
F119 F 0.2966(3) 0.6889(3) 0.48226(13) 0.0842(14) Uani 1 1 d . U . . .
F120 F 0.2957(3) 0.7161(3) 0.41747(16) 0.0873(14) Uani 1 1 d . U . . .
F121 F 0.2294(2) 0.6000(2) 0.43018(11) 0.0549(9) Uani 1 1 d . U . . .
F122 F 0.0935(4) 0.8981(3) 0.5246(2) 0.086(2) Uani 0.703(7) 1 d . U P M 1
F123 F 0.0746(6) 0.8119(4) 0.56666(14) 0.085(2) Uani 0.703(7) 1 d . U P M 1
F124 F -0.0479(3) 0.8315(4) 0.53347(16) 0.0601(18) Uani 0.703(7) 1 d . U P M 1
F201 F -0.2119(15) 0.5133(9) 0.2279(4) 0.056(4) Uani 0.28(2) 1 d . U P J 2
F202 F -0.1171(10) 0.4397(12) 0.2165(3) 0.054(4) Uani 0.28(2) 1 d . U P J 2
F203 F -0.2597(12) 0.3907(10) 0.2373(4) 0.080(5) Uani 0.28(2) 1 d . U P J 2
F207 F -0.4536(7) 0.6933(10) 0.3571(6) 0.054(4) Uani 0.32(2) 1 d . U P K 2
F213 F -0.0105(9) 0.7355(4) 0.2296(2) 0.063(3) Uani 0.467(13) 1 d . U P L 2
F214 F -0.0353(7) 0.8466(6) 0.2280(2) 0.049(2) Uani 0.467(13) 1 d . U P L 2
F215 F 0.0968(4) 0.8411(8) 0.2554(2) 0.072(3) Uani 0.467(13) 1 d . U P L 2
F222 F -0.0183(10) 0.7745(6) 0.5583(3) 0.088(4) Uani 0.297(7) 1 d . U P M 2
F223 F -0.0128(10) 0.8690(7) 0.5221(4) 0.085(4) Uani 0.297(7) 1 d . U P M 2
F224 F 0.1151(6) 0.8579(8) 0.5538(4) 0.075(4) Uani 0.297(7) 1 d . U P M 2
F308 F -0.4927(7) 0.5950(7) 0.3413(2) 0.065(2) Uani 0.68(2) 1 d . U P K 1
F309 F -0.4583(4) 0.7113(3) 0.3749(3) 0.0478(18) Uani 0.68(2) 1 d . U P K 1
F408 F -0.5410(8) 0.6468(12) 0.4071(3) 0.047(4) Uani 0.32(2) 1 d . U P K 2
F409 F -0.5209(10) 0.5696(7) 0.3535(5) 0.055(4) Uani 0.32(2) 1 d . U P K 2
C401 C -0.1068(3) 0.5670(2) 0.35683(14) 0.0227(9) Uani 1 1 d . . . . .
C402 C -0.1434(3) 0.5463(3) 0.31333(15) 0.0269(10) Uani 1 1 d . . . . .
H402 H -0.1684 0.5830 0.2996 0.032 Uiso 1 1 calc R . . . .
C403 C -0.1445(3) 0.4743(3) 0.28970(15) 0.0323(11) Uani 1 1 d . . . . .
C404 C -0.1109(3) 0.4184(3) 0.30865(18) 0.0394(13) Uani 1 1 d . . . . .
H404 H -0.1102 0.3695 0.2923 0.047 Uiso 1 1 calc R . . . .
C405 C -0.0784(3) 0.4355(3) 0.35184(17) 0.0329(11) Uani 1 1 d . . . . .
C406 C -0.0766(3) 0.5083(3) 0.37527(15) 0.0267(10) Uani 1 1 d . . . . .
H406 H -0.0540 0.5184 0.4050 0.032 Uiso 1 1 calc R . . . .
C407 C -0.1830(3) 0.4560(3) 0.24340(18) 0.0495(14) Uani 1 1 d . U . . .
C408 C -0.0465(4) 0.3751(3) 0.3747(2) 0.0495(14) Uani 1 1 d . U . . .
C409 C -0.2148(3) 0.6304(2) 0.40669(13) 0.0188(8) Uani 1 1 d . . . . .
C410 C -0.2969(3) 0.6438(2) 0.38708(13) 0.0205(8) Uani 1 1 d . . . . .
H410 H -0.2901 0.6692 0.3614 0.025 Uiso 1 1 calc R . . . .
C411 C -0.3885(3) 0.6210(2) 0.40394(13) 0.0222(9) Uani 1 1 d . . . . .
C412 C -0.4017(3) 0.5832(2) 0.44089(13) 0.0221(9) Uani 1 1 d . . . . .
H412 H -0.4643 0.5674 0.4523 0.026 Uiso 1 1 calc R . . . .
C413 C -0.3217(3) 0.5687(2) 0.46098(13) 0.0223(9) Uani 1 1 d . . . . .
C414 C -0.2302(3) 0.5921(2) 0.44421(13) 0.0212(9) Uani 1 1 d . . . . .
H414 H -0.1764 0.5817 0.4587 0.025 Uiso 1 1 calc R . . . .
C415 C -0.4740(3) 0.6345(2) 0.38060(12) 0.0307(10) Uani 1 1 d . U . . .
C416 C -0.3357(3) 0.5250(3) 0.50018(15) 0.0310(10) Uani 1 1 d . . . . .
C417 C -0.0939(3) 0.7266(2) 0.35706(13) 0.0203(8) Uani 1 1 d . . . . .
C418 C -0.0522(3) 0.7332(2) 0.31699(13) 0.0210(9) Uani 1 1 d . . . . .
H418 H -0.0316 0.6898 0.3034 0.025 Uiso 1 1 calc R . . . .
C419 C -0.0396(3) 0.8011(2) 0.29625(13) 0.0252(9) Uani 1 1 d . . . . .
C420 C -0.0647(3) 0.8671(3) 0.31537(14) 0.0283(10) Uani 1 1 d . . . . .
H420 H -0.0555 0.9137 0.3012 0.034 Uiso 1 1 calc R . . . .
C421 C -0.1038(3) 0.8630(3) 0.35586(14) 0.0263(9) Uani 1 1 d . . . . .
C422 C -0.1197(3) 0.7947(3) 0.37562(14) 0.0233(9) Uani 1 1 d . . . . .
H422 H -0.1491 0.7931 0.4028 0.028 Uiso 1 1 calc R . . . .
C423 C 0.0040(3) 0.8037(2) 0.25302(15) 0.0341(11) Uani 1 1 d . U . . .
C424 C -0.1302(4) 0.9340(3) 0.37786(16) 0.0387(12) Uani 1 1 d . . . . .
C425 C -0.0191(3) 0.6810(2) 0.42373(13) 0.0213(9) Uani 1 1 d . . . . .
C426 C 0.0711(3) 0.6652(2) 0.42022(14) 0.0223(9) Uani 1 1 d . . . . .
H426 H 0.0810 0.6326 0.3952 0.027 Uiso 1 1 calc R . . . .
C427 C 0.1470(3) 0.6953(3) 0.45192(15) 0.0282(10) Uani 1 1 d . . . . .
C428 C 0.1374(3) 0.7461(3) 0.48799(15) 0.0331(11) Uani 1 1 d . . . . .
H428 H 0.1893 0.7674 0.5096 0.040 Uiso 1 1 calc R . . . .
C429 C 0.0497(3) 0.7651(3) 0.49170(14) 0.0310(10) Uani 1 1 d . . . . .
C430 C -0.0268(3) 0.7314(3) 0.46089(14) 0.0261(9) Uani 1 1 d . . . . .
H430 H -0.0872 0.7432 0.4652 0.031 Uiso 1 1 calc R . . . .
C431 C 0.2416(4) 0.6752(3) 0.44616(18) 0.0408(12) Uani 1 1 d . . . . .
C432 C 0.0382(3) 0.8211(3) 0.52951(17) 0.0553(15) Uani 1 1 d . U . . .
B400 B -0.1074(3) 0.6511(3) 0.38553(15) 0.0198(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C2 2.090(4) . ?
Ir1 C11 2.072(4) . ?
Ir1 C26 2.097(4) . ?
Ir1 C41 2.113(4) . ?
F8 C6 1.315(6) . ?
F8A C6A 1.294(5) . ?
F9 C7 1.322(6) . ?
F9A C7A 1.277(5) . ?
O18 C13 1.360(5) . ?
O18 C17 1.451(5) . ?
O21 C14 1.357(5) . ?
O21 C20 1.449(5) . ?
O33 C28 1.353(5) . ?
O33 C32 1.464(5) . ?
O36 C29 1.359(5) . ?
O36 C35 1.464(6) . ?
O36 C35A 1.437(9) . ?
O48 C43 1.355(5) . ?
O48 C47 1.485(6) . ?
O51 C44 1.362(6) . ?
O51 C50 1.464(6) . ?
N12 C11 1.378(5) . ?
N12 C13 1.398(5) . ?
N12 C16 1.514(5) . ?
N15 C11 1.373(5) . ?
N15 C14 1.388(5) . ?
N15 C19 1.492(5) . ?
N27 C26 1.377(5) . ?
N27 C28 1.397(5) . ?
N27 C31 1.512(5) . ?
N30 C26 1.370(5) . ?
N30 C29 1.378(5) . ?
N30 C34 1.490(5) . ?
N42 C41 1.390(5) . ?
N42 C43 1.380(6) . ?
N42 C46 1.508(5) . ?
N45 C41 1.380(5) . ?
N45 C44 1.380(5) . ?
N45 C49 1.498(5) . ?
C2 C7A 1.3900 . ?
C2 C3A 1.3900 . ?
C2 C3 1.431(8) . ?
C2 C7 1.375(7) . ?
C7A C6A 1.3900 . ?
C6A C5A 1.3900 . ?
C5A C4A 1.3900 . ?
C4A C3A 1.3900 . ?
C3 C4 1.391(10) . ?
C4 C5 1.391(10) . ?
C5 C6 1.374(8) . ?
C6 C7 1.383(7) . ?
C13 C14 1.321(6) . ?
C16 C17 1.535(6) . ?
C16 C22 1.524(6) . ?
C16 C23 1.505(6) . ?
C19 C20 1.556(6) . ?
C19 C24 1.515(6) . ?
C19 C25 1.529(6) . ?
C28 C29 1.328(6) . ?
C31 C32 1.532(6) . ?
C31 C37 1.510(6) . ?
C31 C38 1.533(6) . ?
C34 C35 1.528(6) . ?
C34 C35A 1.578(8) . ?
C34 C39 1.537(5) . ?
C34 C39A 1.513(8) . ?
C34 C40 1.500(6) . ?
C34 C40A 1.542(8) . ?
C43 C44 1.328(7) . ?
C46 C47 1.511(6) . ?
C46 C52 1.481(7) . ?
C46 C53 1.533(7) . ?
C49 C50 1.537(6) . ?
C49 C54 1.517(6) . ?
C49 C55 1.520(7) . ?
Ir2 C102 2.094(3) . ?
Ir2 C111 2.074(4) . ?
Ir2 C126 2.073(4) . ?
Ir2 C141 2.133(4) . ?
F108 C106 1.308(6) . ?
F109 C107 1.327(6) . ?
F208 C206 1.304(5) . ?
F209 C207 1.289(5) . ?
O118 C113 1.361(5) . ?
O118 C117 1.463(6) . ?
O121 C114 1.347(5) . ?
O121 C120 1.402(6) . ?
O133 C128 1.354(5) . ?
O133 C132 1.445(6) . ?
O136 C129 1.362(5) . ?
O136 C135 1.448(6) . ?
O148 C143 1.353(5) . ?
O148 C147 1.445(6) . ?
O148 C247 1.460(8) . ?
O151 C144 1.357(5) . ?
O151 C150 1.439(6) . ?
N112 C111 1.378(5) . ?
N112 C113 1.384(5) . ?
N112 C116 1.511(5) . ?
N115 C111 1.376(5) . ?
N115 C114 1.382(5) . ?
N115 C119 1.495(5) . ?
N127 C126 1.388(5) . ?
N127 C128 1.382(5) . ?
N127 C131 1.517(5) . ?
N130 C126 1.365(5) . ?
N130 C129 1.382(5) . ?
N130 C134 1.484(5) . ?
N142 C141 1.395(5) . ?
N142 C143 1.386(5) . ?
N142 C146 1.510(5) . ?
N145 C141 1.384(5) . ?
N145 C144 1.380(5) . ?
N145 C149 1.516(5) . ?
C102 C203 1.3900 . ?
C102 C207 1.3900 . ?
C102 C103 1.392(10) . ?
C102 C107 1.392(7) . ?
C203 C204 1.3900 . ?
C204 C205 1.3900 . ?
C205 C206 1.3900 . ?
C206 C207 1.3900 . ?
C103 C104 1.377(11) . ?
C104 C105 1.396(12) . ?
C105 C106 1.372(9) . ?
C106 C107 1.392(8) . ?
C113 C114 1.330(6) . ?
C116 C117 1.543(6) . ?
C116 C122 1.524(6) . ?
C116 C123 1.502(6) . ?
C119 C120 1.534(6) . ?
C119 C124 1.505(6) . ?
C119 C125 1.510(7) . ?
C128 C129 1.331(6) . ?
C131 C132 1.541(6) . ?
C131 C137 1.521(6) . ?
C131 C138 1.505(6) . ?
C134 C135 1.534(6) . ?
C134 C139 1.515(6) . ?
C134 C140 1.525(6) . ?
C143 C144 1.326(6) . ?
C146 C147 1.547(6) . ?
C146 C152 1.506(5) . ?
C146 C153 1.538(5) . ?
C146 C247 1.522(8) . ?
C146 C252 1.522(8) . ?
C146 C253 1.503(8) . ?
C149 C150 1.544(6) . ?
C149 C154 1.507(6) . ?
C149 C155 1.517(7) . ?
F91 C901 1.307(9) . ?
F92 C902 1.304(9) . ?
C902 C901 1.3900 . ?
C902 C903 1.3900 . ?
C901 C906 1.3900 . ?
C906 C905 1.3900 . ?
C905 C904 1.3900 . ?
C904 C903 1.3900 . ?
F81 C801 1.302(8) . ?
F82 C802 1.316(8) . ?
C806 C805 1.3900 . ?
C806 C801 1.3900 . ?
C805 C804 1.3900 . ?
C804 C803 1.3900 . ?
C803 C802 1.3900 . ?
C802 C801 1.3900 . ?
F1 C307 1.323(7) . ?
F1A C507 1.323(7) . ?
F2 C307 1.331(7) . ?
F2A C507 1.329(7) . ?
F3 C307 1.330(6) . ?
F3A C507 1.321(7) . ?
F4 C308 1.293(7) . ?
F4A C508 1.354(7) . ?
F5 C308 1.358(7) . ?
F5A C508 1.315(7) . ?
F6 C308 1.307(7) . ?
F6A C508 1.312(8) . ?
F7 C215 1.351(6) . ?
F7A C215 1.346(6) . ?
F8B C215 1.335(6) . ?
F8C C215 1.336(6) . ?
F9B C215 1.327(6) . ?
F9C C215 1.319(6) . ?
F10 C216 1.329(6) . ?
F10A C216 1.348(6) . ?
F11 C216 1.377(6) . ?
F11A C216 1.364(6) . ?
F12 C216 1.327(6) . ?
F12A C216 1.306(6) . ?
F13 C223 1.336(5) . ?
F14 C223 1.339(5) . ?
F15 C223 1.338(5) . ?
F16 C224 1.319(5) . ?
F16A C224 1.310(6) . ?
F17 C224 1.305(5) . ?
F17A C224 1.302(6) . ?
F18 C224 1.351(5) . ?
F18A C224 1.351(6) . ?
F19 C231 1.306(7) . ?
F20 C231 1.332(7) . ?
F21 C231 1.333(7) . ?
F22 C232 1.319(6) . ?
F23 C232 1.349(6) . ?
F24 C232 1.318(6) . ?
C209 C210 1.405(7) . ?
C209 C214 1.395(7) . ?
C209 B200 1.638(7) . ?
C210 C211 1.402(6) . ?
C211 C212 1.379(8) . ?
C211 C215 1.487(8) . ?
C212 C213 1.379(8) . ?
C213 C214 1.392(6) . ?
C213 C216 1.496(8) . ?
C217 C218 1.402(6) . ?
C217 C222 1.408(6) . ?
C217 B200 1.639(7) . ?
C218 C219 1.401(6) . ?
C219 C220 1.380(6) . ?
C219 C223 1.488(6) . ?
C220 C221 1.384(6) . ?
C221 C222 1.380(6) . ?
C221 C224 1.497(6) . ?
C225 C226 1.396(6) . ?
C225 C230 1.395(6) . ?
C225 B200 1.640(7) . ?
C226 C227 1.387(7) . ?
C227 C228 1.390(7) . ?
C227 C231 1.496(7) . ?
C228 C229 1.381(7) . ?
C229 C230 1.390(7) . ?
C229 C232 1.495(7) . ?
C301 C302 1.3900 . ?
C301 C306 1.3900 . ?
C301 B200 1.693(6) . ?
C302 C303 1.3900 . ?
C303 C304 1.3900 . ?
C303 C307 1.476(9) . ?
C304 C305 1.3900 . ?
C305 C306 1.3900 . ?
C305 C308 1.459(10) . ?
C501 C506 1.3900 . ?
C501 C502 1.3900 . ?
C501 B200 1.690(7) . ?
C506 C505 1.3900 . ?
C505 C504 1.3900 . ?
C505 C508 1.456(11) . ?
C504 C503 1.3900 . ?
C503 C502 1.3900 . ?
C503 C507 1.477(10) . ?
F101 C407 1.326(5) . ?
F102 C407 1.330(5) . ?
F103 C407 1.357(6) . ?
F104 C408 1.331(6) . ?
F105 C408 1.312(6) . ?
F106 C408 1.340(7) . ?
F107 C415 1.314(5) . ?
F110 C416 1.343(5) . ?
F111 C416 1.341(5) . ?
F112 C416 1.327(5) . ?
F113 C423 1.285(5) . ?
F114 C423 1.343(5) . ?
F115 C423 1.331(5) . ?
F116 C424 1.340(6) . ?
F117 C424 1.327(6) . ?
F118 C424 1.305(6) . ?
F119 C431 1.311(6) . ?
F120 C431 1.333(6) . ?
F121 C431 1.320(6) . ?
F122 C432 1.393(6) . ?
F123 C432 1.296(5) . ?
F124 C432 1.299(5) . ?
F201 C407 1.320(7) . ?
F202 C407 1.341(6) . ?
F203 C407 1.342(6) . ?
F207 C415 1.302(6) . ?
F213 C423 1.291(6) . ?
F214 C423 1.353(5) . ?
F215 C423 1.304(5) . ?
F222 C432 1.397(7) . ?
F223 C432 1.290(6) . ?
F224 C432 1.284(6) . ?
F308 C415 1.314(5) . ?
F309 C415 1.339(5) . ?
F408 C415 1.324(6) . ?
F409 C415 1.339(6) . ?
C401 C402 1.404(6) . ?
C401 C406 1.394(6) . ?
C401 B400 1.639(6) . ?
C402 C403 1.386(6) . ?
C403 C404 1.384(7) . ?
C403 C407 1.491(7) . ?
C404 C405 1.378(7) . ?
C405 C406 1.392(6) . ?
C405 C408 1.501(7) . ?
C409 C410 1.396(5) . ?
C409 C414 1.400(6) . ?
C409 B400 1.648(6) . ?
C410 C411 1.393(5) . ?
C411 C412 1.379(6) . ?
C411 C415 1.491(6) . ?
C412 C413 1.386(6) . ?
C413 C414 1.391(6) . ?
C413 C416 1.497(6) . ?
C417 C418 1.393(6) . ?
C417 C422 1.412(6) . ?
C417 B400 1.645(6) . ?
C418 C419 1.389(6) . ?
C419 C420 1.383(6) . ?
C419 C423 1.491(6) . ?
C420 C421 1.387(6) . ?
C421 C422 1.376(6) . ?
C421 C424 1.499(6) . ?
C425 C426 1.396(6) . ?
C425 C430 1.398(6) . ?
C425 B400 1.639(6) . ?
C426 C427 1.391(6) . ?
C427 C428 1.385(6) . ?
C427 C431 1.498(6) . ?
C428 C429 1.387(6) . ?
C429 C430 1.385(6) . ?
C429 C432 1.486(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Ir1 C26 84.85(14) . . ?
C2 Ir1 C41 179.46(14) . . ?
C11 Ir1 C2 87.42(14) . . ?
C11 Ir1 C26 171.72(16) . . ?
C11 Ir1 C41 92.95(15) . . ?
C26 Ir1 C41 94.80(16) . . ?
C13 O18 C17 103.6(3) . . ?
C14 O21 C20 104.2(3) . . ?
C28 O33 C32 102.6(3) . . ?
C29 O36 C35 102.6(3) . . ?
C29 O36 C35A 105.9(5) . . ?
C43 O48 C47 102.9(4) . . ?
C44 O51 C50 103.3(3) . . ?
C11 N12 C13 112.0(3) . . ?
C11 N12 C16 139.9(3) . . ?
C13 N12 C16 106.0(3) . . ?
C11 N15 C14 112.7(3) . . ?
C11 N15 C19 138.6(3) . . ?
C14 N15 C19 108.7(3) . . ?
C26 N27 C28 112.5(3) . . ?
C26 N27 C31 141.6(4) . . ?
C28 N27 C31 105.5(3) . . ?
C26 N30 C29 113.9(3) . . ?
C26 N30 C34 137.0(3) . . ?
C29 N30 C34 108.7(3) . . ?
C41 N42 C46 141.1(3) . . ?
C43 N42 C41 112.8(4) . . ?
C43 N42 C46 105.4(3) . . ?
C41 N45 C44 113.3(4) . . ?
C41 N45 C49 138.7(3) . . ?
C44 N45 C49 107.8(3) . . ?
C7A C2 Ir1 126.7(2) . . ?
C7A C2 C3A 120.0 . . ?
C3A C2 Ir1 113.3(2) . . ?
C3 C2 Ir1 120.3(4) . . ?
C7 C2 Ir1 127.0(3) . . ?
C7 C2 C3 112.7(5) . . ?
F9A C7A C2 119.2(3) . . ?
F9A C7A C6A 120.8(3) . . ?
C2 C7A C6A 120.0 . . ?
F8A C6A C7A 118.5(4) . . ?
F8A C6A C5A 121.5(4) . . ?
C5A C6A C7A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C4A C3A C2 120.0 . . ?
C4 C3 C2 124.4(7) . . ?
C5 C4 C3 119.0(7) . . ?
C6 C5 C4 118.2(6) . . ?
F8 C6 C5 120.7(5) . . ?
F8 C6 C7 118.0(5) . . ?
C5 C6 C7 121.3(5) . . ?
F9 C7 C2 117.5(4) . . ?
F9 C7 C6 118.2(4) . . ?
C2 C7 C6 124.4(5) . . ?
N12 C11 Ir1 128.5(3) . . ?
N15 C11 Ir1 129.9(3) . . ?
N15 C11 N12 101.5(3) . . ?
O18 C13 N12 113.2(4) . . ?
C14 C13 O18 139.8(4) . . ?
C14 C13 N12 106.9(4) . . ?
O21 C14 N15 113.6(4) . . ?
C13 C14 O21 139.5(4) . . ?
C13 C14 N15 106.9(4) . . ?
N12 C16 C17 96.7(3) . . ?
N12 C16 C22 109.1(3) . . ?
C22 C16 C17 110.1(4) . . ?
C23 C16 N12 116.8(3) . . ?
C23 C16 C17 112.4(4) . . ?
C23 C16 C22 110.9(4) . . ?
O18 C17 C16 105.4(3) . . ?
N15 C19 C20 98.8(3) . . ?
N15 C19 C24 113.1(3) . . ?
N15 C19 C25 111.3(3) . . ?
C24 C19 C20 109.0(4) . . ?
C24 C19 C25 113.4(4) . . ?
C25 C19 C20 110.3(4) . . ?
O21 C20 C19 107.1(3) . . ?
N27 C26 Ir1 132.1(3) . . ?
N30 C26 Ir1 124.8(3) . . ?
N30 C26 N27 100.6(3) . . ?
O33 C28 N27 114.1(4) . . ?
C29 C28 O33 139.4(4) . . ?
C29 C28 N27 106.5(4) . . ?
O36 C29 N30 114.0(4) . . ?
C28 C29 O36 139.5(4) . . ?
C28 C29 N30 106.4(4) . . ?
N27 C31 C32 96.8(3) . . ?
N27 C31 C38 109.3(3) . . ?
C32 C31 C38 108.6(3) . . ?
C37 C31 N27 115.9(3) . . ?
C37 C31 C32 112.2(4) . . ?
C37 C31 C38 112.8(4) . . ?
O33 C32 C31 104.9(3) . . ?
N30 C34 C35 98.9(4) . . ?
N30 C34 C35A 99.0(5) . . ?
N30 C34 C39 108.2(4) . . ?
N30 C34 C39A 116.7(9) . . ?
N30 C34 C40 111.0(4) . . ?
N30 C34 C40A 111.3(11) . . ?
C35 C34 C39 110.5(4) . . ?
C39A C34 C35A 108.7(6) . . ?
C39A C34 C40A 113.4(13) . . ?
C40 C34 C35 114.8(4) . . ?
C40 C34 C39 112.5(4) . . ?
C40A C34 C35A 106.1(6) . . ?
O36 C35 C34 107.7(4) . . ?
O36 C35A C34 106.5(6) . . ?
N42 C41 Ir1 131.4(3) . . ?
N45 C41 Ir1 128.2(3) . . ?
N45 C41 N42 100.3(3) . . ?
O48 C43 N42 114.2(4) . . ?
C44 C43 O48 138.8(4) . . ?
C44 C43 N42 106.9(4) . . ?
O51 C44 N45 113.3(4) . . ?
C43 C44 O51 140.0(4) . . ?
C43 C44 N45 106.7(4) . . ?
N42 C46 C47 99.1(3) . . ?
N42 C46 C53 114.8(4) . . ?
C47 C46 C53 109.1(4) . . ?
C52 C46 N42 109.4(4) . . ?
C52 C46 C47 113.5(4) . . ?
C52 C46 C53 110.6(4) . . ?
O48 C47 C46 103.5(4) . . ?
N45 C49 C50 98.1(3) . . ?
N45 C49 C54 113.9(3) . . ?
N45 C49 C55 109.2(4) . . ?
C54 C49 C50 109.4(4) . . ?
C54 C49 C55 114.5(4) . . ?
C55 C49 C50 110.5(4) . . ?
O51 C50 C49 105.2(4) . . ?
C102 Ir2 C141 178.85(13) . . ?
C111 Ir2 C102 86.76(13) . . ?
C111 Ir2 C141 94.38(14) . . ?
C126 Ir2 C102 85.88(13) . . ?
C126 Ir2 C111 172.62(14) . . ?
C126 Ir2 C141 92.99(15) . . ?
C113 O118 C117 102.9(3) . . ?
C114 O121 C120 106.3(3) . . ?
C128 O133 C132 102.7(3) . . ?
C129 O136 C135 103.6(3) . . ?
C143 O148 C147 103.6(3) . . ?
C143 O148 C247 101.6(6) . . ?
C144 O151 C150 103.2(3) . . ?
C111 N112 C113 112.6(3) . . ?
C111 N112 C116 140.3(3) . . ?
C113 N112 C116 107.1(3) . . ?
C111 N115 C114 113.1(3) . . ?
C111 N115 C119 138.4(3) . . ?
C114 N115 C119 108.4(3) . . ?
C126 N127 C131 140.3(4) . . ?
C128 N127 C126 112.1(3) . . ?
C128 N127 C131 105.6(3) . . ?
C126 N130 C129 113.6(3) . . ?
C126 N130 C134 137.4(3) . . ?
C129 N130 C134 109.0(3) . . ?
C141 N142 C146 141.2(3) . . ?
C143 N142 C141 112.6(3) . . ?
C143 N142 C146 106.2(3) . . ?
C141 N145 C149 139.8(3) . . ?
C144 N145 C141 113.6(3) . . ?
C144 N145 C149 106.6(3) . . ?
C203 C102 Ir2 115.7(2) . . ?
C203 C102 C207 120.0 . . ?
C207 C102 Ir2 124.3(2) . . ?
C103 C102 Ir2 121.1(4) . . ?
C103 C102 C107 112.1(5) . . ?
C107 C102 Ir2 126.8(4) . . ?
C102 C203 C204 120.0 . . ?
C205 C204 C203 120.0 . . ?
C204 C205 C206 120.0 . . ?
F208 C206 C205 121.2(3) . . ?
F208 C206 C207 118.8(3) . . ?
C207 C206 C205 120.0 . . ?
F209 C207 C102 120.4(3) . . ?
F209 C207 C206 119.6(3) . . ?
C206 C207 C102 120.0 . . ?
C104 C103 C102 125.9(8) . . ?
C103 C104 C105 119.5(9) . . ?
C106 C105 C104 117.5(7) . . ?
F108 C106 C105 121.5(6) . . ?
F108 C106 C107 117.8(5) . . ?
C105 C106 C107 120.7(6) . . ?
F109 C107 C102 117.6(5) . . ?
F109 C107 C106 118.0(5) . . ?
C106 C107 C102 124.4(5) . . ?
N112 C111 Ir2 129.1(3) . . ?
N115 C111 Ir2 130.0(3) . . ?
N115 C111 N112 100.9(3) . . ?
O118 C113 N112 113.8(4) . . ?
C114 C113 O118 139.2(4) . . ?
C114 C113 N112 107.0(4) . . ?
O121 C114 N115 114.5(4) . . ?
C113 C114 O121 139.0(4) . . ?
C113 C114 N115 106.4(4) . . ?
N112 C116 C117 97.3(3) . . ?
N112 C116 C122 109.7(3) . . ?
C122 C116 C117 108.7(4) . . ?
C123 C116 N112 115.3(3) . . ?
C123 C116 C117 112.5(4) . . ?
C123 C116 C122 112.2(4) . . ?
O118 C117 C116 105.3(3) . . ?
N115 C119 C120 99.8(3) . . ?
N115 C119 C124 110.7(4) . . ?
N115 C119 C125 112.7(4) . . ?
C124 C119 C120 110.6(5) . . ?
C124 C119 C125 113.6(5) . . ?
C125 C119 C120 108.6(4) . . ?
O121 C120 C119 111.0(4) . . ?
N127 C126 Ir2 132.9(3) . . ?
N130 C126 Ir2 126.0(3) . . ?
N130 C126 N127 101.0(3) . . ?
O133 C128 N127 114.9(4) . . ?
C129 C128 O133 137.8(4) . . ?
C129 C128 N127 107.2(4) . . ?
O136 C129 N130 112.5(4) . . ?
C128 C129 O136 141.4(4) . . ?
C128 C129 N130 106.1(4) . . ?
N127 C131 C132 96.5(3) . . ?
N127 C131 C137 109.5(3) . . ?
C137 C131 C132 109.3(4) . . ?
C138 C131 N127 116.8(4) . . ?
C138 C131 C132 112.7(4) . . ?
C138 C131 C137 111.1(4) . . ?
O133 C132 C131 106.0(3) . . ?
N130 C134 C135 97.9(3) . . ?
N130 C134 C139 111.0(4) . . ?
N130 C134 C140 111.9(3) . . ?
C139 C134 C135 110.8(4) . . ?
C139 C134 C140 113.7(4) . . ?
C140 C134 C135 110.5(4) . . ?
O136 C135 C134 106.5(3) . . ?
N142 C141 Ir2 131.8(3) . . ?
N145 C141 Ir2 128.2(3) . . ?
N145 C141 N142 100.0(3) . . ?
O148 C143 N142 114.8(4) . . ?
C144 C143 O148 138.1(4) . . ?
C144 C143 N142 107.1(4) . . ?
O151 C144 N145 115.0(4) . . ?
C143 C144 O151 138.2(4) . . ?
C143 C144 N145 106.7(4) . . ?
N142 C146 C147 99.0(3) . . ?
N142 C146 C153 109.0(4) . . ?
N142 C146 C247 98.2(5) . . ?
N142 C146 C252 103.2(7) . . ?
C152 C146 N142 117.4(4) . . ?
C152 C146 C147 110.5(4) . . ?
C152 C146 C153 111.6(5) . . ?
C153 C146 C147 108.4(4) . . ?
C247 C146 C252 111.9(6) . . ?
C253 C146 N142 116.3(8) . . ?
C253 C146 C247 113.8(6) . . ?
C253 C146 C252 112.3(11) . . ?
O148 C147 C146 105.6(4) . . ?
N145 C149 C150 98.3(3) . . ?
N145 C149 C155 110.6(3) . . ?
C154 C149 N145 113.4(4) . . ?
C154 C149 C150 110.5(4) . . ?
C154 C149 C155 112.9(4) . . ?
C155 C149 C150 110.2(4) . . ?
O151 C150 C149 107.0(3) . . ?
O148 C247 C146 106.2(6) . . ?
F92 C902 C901 118.9(4) . . ?
F92 C902 C903 121.1(4) . . ?
C901 C902 C903 120.0 . . ?
F91 C901 C902 119.1(4) . . ?
F91 C901 C906 120.9(4) . . ?
C902 C901 C906 120.0 . . ?
C901 C906 C905 120.0 . . ?
C904 C905 C906 120.0 . . ?
C905 C904 C903 120.0 . . ?
C904 C903 C902 120.0 . . ?
C805 C806 C801 120.0 . . ?
C806 C805 C804 120.0 . . ?
C805 C804 C803 120.0 . . ?
C802 C803 C804 120.0 . . ?
F82 C802 C803 121.5(4) . . ?
F82 C802 C801 118.5(4) . . ?
C801 C802 C803 120.0 . . ?
F81 C801 C806 121.8(4) . . ?
F81 C801 C802 118.2(4) . . ?
C802 C801 C806 120.0 . . ?
C210 C209 B200 123.6(4) . . ?
C214 C209 C210 116.0(4) . . ?
C214 C209 B200 120.4(4) . . ?
C211 C210 C209 121.5(5) . . ?
C210 C211 C215 118.8(5) . . ?
C212 C211 C210 120.8(5) . . ?
C212 C211 C215 120.3(4) . . ?
C211 C212 C213 118.6(5) . . ?
C212 C213 C214 120.7(5) . . ?
C212 C213 C216 120.8(4) . . ?
C214 C213 C216 118.5(5) . . ?
C213 C214 C209 122.3(5) . . ?
F7 C215 C211 111.8(5) . . ?
F7A C215 C211 111.4(5) . . ?
F8B C215 F7 104.8(5) . . ?
F8B C215 C211 112.6(5) . . ?
F8C C215 F7A 105.3(6) . . ?
F8C C215 C211 111.8(5) . . ?
F9B C215 F7 106.0(5) . . ?
F9B C215 F8B 105.7(5) . . ?
F9B C215 C211 115.2(5) . . ?
F9C C215 F7A 106.1(6) . . ?
F9C C215 F8C 107.1(6) . . ?
F9C C215 C211 114.5(6) . . ?
F10 C216 F11 103.7(5) . . ?
F10 C216 C213 115.0(5) . . ?
F10A C216 F11A 103.6(5) . . ?
F10A C216 C213 112.2(5) . . ?
F11 C216 C213 110.9(4) . . ?
F11A C216 C213 110.1(5) . . ?
F12 C216 F10 108.3(5) . . ?
F12 C216 F11 104.5(5) . . ?
F12 C216 C213 113.5(5) . . ?
F12A C216 F10A 107.8(6) . . ?
F12A C216 F11A 107.4(5) . . ?
F12A C216 C213 115.0(5) . . ?
C218 C217 C222 115.6(4) . . ?
C218 C217 B200 124.3(4) . . ?
C222 C217 B200 120.0(4) . . ?
C219 C218 C217 121.7(4) . . ?
C218 C219 C223 120.0(4) . . ?
C220 C219 C218 120.9(4) . . ?
C220 C219 C223 119.2(4) . . ?
C219 C220 C221 118.5(4) . . ?
C220 C221 C224 118.8(4) . . ?
C222 C221 C220 120.7(4) . . ?
C222 C221 C224 120.5(4) . . ?
C221 C222 C217 122.6(4) . . ?
F13 C223 F14 106.0(4) . . ?
F13 C223 F15 106.4(4) . . ?
F13 C223 C219 112.9(4) . . ?
F14 C223 C219 112.3(4) . . ?
F15 C223 F14 105.2(4) . . ?
F15 C223 C219 113.5(4) . . ?
F16 C224 F18 103.6(4) . . ?
F16 C224 C221 113.4(4) . . ?
F16A C224 F18A 104.4(5) . . ?
F16A C224 C221 113.6(5) . . ?
F17 C224 F16 107.4(4) . . ?
F17 C224 F18 105.5(4) . . ?
F17 C224 C221 114.2(4) . . ?
F17A C224 F16A 108.6(6) . . ?
F17A C224 F18A 104.8(6) . . ?
F17A C224 C221 114.4(5) . . ?
F18 C224 C221 111.8(4) . . ?
F18A C224 C221 110.2(5) . . ?
C226 C225 B200 120.4(4) . . ?
C230 C225 C226 115.0(4) . . ?
C230 C225 B200 124.5(4) . . ?
C227 C226 C225 123.3(4) . . ?
C226 C227 C228 120.1(4) . . ?
C226 C227 C231 118.8(5) . . ?
C228 C227 C231 121.0(5) . . ?
C229 C228 C227 117.9(5) . . ?
C228 C229 C230 121.1(4) . . ?
C228 C229 C232 120.1(5) . . ?
C230 C229 C232 118.7(4) . . ?
C229 C230 C225 122.4(4) . . ?
F19 C231 F20 106.4(5) . . ?
F19 C231 F21 106.8(5) . . ?
F19 C231 C227 113.6(5) . . ?
F20 C231 F21 104.3(4) . . ?
F20 C231 C227 112.8(4) . . ?
F21 C231 C227 112.2(5) . . ?
F22 C232 F23 105.4(5) . . ?
F22 C232 C229 114.3(4) . . ?
F23 C232 C229 111.4(5) . . ?
F24 C232 F22 107.6(5) . . ?
F24 C232 F23 104.7(4) . . ?
F24 C232 C229 112.7(4) . . ?
C302 C301 C306 120.0 . . ?
C302 C301 B200 114.5(4) . . ?
C306 C301 B200 125.5(4) . . ?
C301 C302 C303 120.0 . . ?
C302 C303 C307 119.2(4) . . ?
C304 C303 C302 120.0 . . ?
C304 C303 C307 120.8(4) . . ?
C303 C304 C305 120.0 . . ?
C304 C305 C308 116.6(4) . . ?
C306 C305 C304 120.0 . . ?
C306 C305 C308 123.4(4) . . ?
C305 C306 C301 120.0 . . ?
F1 C307 F2 106.4(7) . . ?
F1 C307 F3 106.3(6) . . ?
F1 C307 C303 113.3(5) . . ?
F2 C307 C303 111.4(5) . . ?
F3 C307 F2 105.3(6) . . ?
F3 C307 C303 113.6(6) . . ?
F4 C308 F5 103.8(6) . . ?
F4 C308 F6 110.9(7) . . ?
F4 C308 C305 114.7(6) . . ?
F5 C308 C305 110.6(6) . . ?
F6 C308 F5 103.7(6) . . ?
F6 C308 C305 112.3(6) . . ?
C506 C501 C502 120.0 . . ?
C506 C501 B200 119.6(5) . . ?
C502 C501 B200 120.4(5) . . ?
C501 C506 C505 120.0 . . ?
C506 C505 C508 117.8(6) . . ?
C504 C505 C506 120.0 . . ?
C504 C505 C508 122.2(6) . . ?
C505 C504 C503 120.0 . . ?
C504 C503 C507 118.6(5) . . ?
C502 C503 C504 120.0 . . ?
C502 C503 C507 121.4(5) . . ?
C503 C502 C501 120.0 . . ?
F1A C507 F2A 106.0(7) . . ?
F1A C507 C503 112.9(7) . . ?
F2A C507 C503 111.9(6) . . ?
F3A C507 F1A 107.0(7) . . ?
F3A C507 F2A 106.1(7) . . ?
F3A C507 C503 112.5(6) . . ?
F4A C508 C505 110.2(6) . . ?
F5A C508 F4A 104.4(7) . . ?
F5A C508 C505 114.9(7) . . ?
F6A C508 F4A 105.3(7) . . ?
F6A C508 F5A 106.5(8) . . ?
F6A C508 C505 114.6(7) . . ?
C209 B200 C217 112.0(4) . . ?
C209 B200 C225 111.1(4) . . ?
C209 B200 C301 107.6(4) . . ?
C209 B200 C501 101.8(5) . . ?
C217 B200 C225 105.1(4) . . ?
C217 B200 C301 113.4(4) . . ?
C217 B200 C501 108.3(5) . . ?
C225 B200 C301 107.6(4) . . ?
C225 B200 C501 118.7(5) . . ?
C402 C401 B400 122.8(4) . . ?
C406 C401 C402 115.3(4) . . ?
C406 C401 B400 121.7(4) . . ?
C403 C402 C401 122.3(4) . . ?
C402 C403 C407 119.9(4) . . ?
C404 C403 C402 120.8(5) . . ?
C404 C403 C407 119.3(4) . . ?
C405 C404 C403 118.3(4) . . ?
C404 C405 C406 120.6(5) . . ?
C404 C405 C408 120.5(5) . . ?
C406 C405 C408 118.9(5) . . ?
C405 C406 C401 122.6(4) . . ?
F101 C407 F102 107.3(4) . . ?
F101 C407 F103 105.0(5) . . ?
F101 C407 C403 113.8(5) . . ?
F102 C407 F103 103.9(5) . . ?
F102 C407 C403 113.5(4) . . ?
F103 C407 C403 112.5(4) . . ?
F201 C407 F202 106.0(6) . . ?
F201 C407 F203 106.2(6) . . ?
F201 C407 C403 115.0(6) . . ?
F202 C407 F203 105.0(6) . . ?
F202 C407 C403 112.1(6) . . ?
F203 C407 C403 111.7(6) . . ?
F104 C408 F106 104.7(4) . . ?
F104 C408 C405 112.9(5) . . ?
F105 C408 F104 107.6(5) . . ?
F105 C408 F106 106.8(5) . . ?
F105 C408 C405 111.7(4) . . ?
F106 C408 C405 112.7(4) . . ?
C410 C409 C414 115.9(4) . . ?
C410 C409 B400 123.0(4) . . ?
C414 C409 B400 120.9(3) . . ?
C411 C410 C409 122.2(4) . . ?
C410 C411 C415 119.5(4) . . ?
C412 C411 C410 120.7(4) . . ?
C412 C411 C415 119.7(3) . . ?
C411 C412 C413 118.5(4) . . ?
C412 C413 C414 120.6(4) . . ?
C412 C413 C416 119.0(4) . . ?
C414 C413 C416 120.4(4) . . ?
C413 C414 C409 122.1(4) . . ?
F107 C415 F308 107.3(4) . . ?
F107 C415 F309 105.5(4) . . ?
F107 C415 C411 113.9(4) . . ?
F207 C415 F408 106.7(6) . . ?
F207 C415 F409 106.1(6) . . ?
F207 C415 C411 115.3(5) . . ?
F308 C415 F309 105.2(4) . . ?
F308 C415 C411 112.9(4) . . ?
F309 C415 C411 111.4(4) . . ?
F408 C415 F409 104.2(5) . . ?
F408 C415 C411 112.9(5) . . ?
F409 C415 C411 110.8(5) . . ?
F110 C416 C413 112.0(4) . . ?
F111 C416 F110 104.8(4) . . ?
F111 C416 C413 112.2(4) . . ?
F112 C416 F110 107.8(4) . . ?
F112 C416 F111 106.0(4) . . ?
F112 C416 C413 113.4(4) . . ?
C418 C417 C422 115.3(4) . . ?
C418 C417 B400 126.2(4) . . ?
C422 C417 B400 118.3(4) . . ?
C419 C418 C417 122.1(4) . . ?
C418 C419 C423 119.4(4) . . ?
C420 C419 C418 121.2(4) . . ?
C420 C419 C423 119.3(4) . . ?
C419 C420 C421 117.7(4) . . ?
C420 C421 C424 119.1(4) . . ?
C422 C421 C420 120.9(4) . . ?
C422 C421 C424 119.9(4) . . ?
C421 C422 C417 122.5(4) . . ?
F113 C423 F114 106.5(5) . . ?
F113 C423 F115 106.8(5) . . ?
F113 C423 C419 116.9(4) . . ?
F114 C423 C419 112.3(4) . . ?
F115 C423 F114 101.1(4) . . ?
F115 C423 C419 112.0(4) . . ?
F213 C423 F214 104.1(5) . . ?
F213 C423 F215 109.2(5) . . ?
F213 C423 C419 115.4(5) . . ?
F214 C423 C419 110.6(4) . . ?
F215 C423 F214 103.1(5) . . ?
F215 C423 C419 113.3(4) . . ?
F116 C424 C421 112.7(4) . . ?
F117 C424 F116 103.7(4) . . ?
F117 C424 C421 112.6(4) . . ?
F118 C424 F116 105.0(5) . . ?
F118 C424 F117 107.9(4) . . ?
F118 C424 C421 114.1(4) . . ?
C426 C425 C430 115.1(4) . . ?
C426 C425 B400 123.7(4) . . ?
C430 C425 B400 120.9(4) . . ?
C427 C426 C425 122.7(4) . . ?
C426 C427 C431 119.8(4) . . ?
C428 C427 C426 120.6(4) . . ?
C428 C427 C431 119.6(4) . . ?
C427 C428 C429 118.0(4) . . ?
C428 C429 C432 119.2(4) . . ?
C430 C429 C428 120.5(4) . . ?
C430 C429 C432 120.3(4) . . ?
C429 C430 C425 122.9(4) . . ?
F119 C431 F120 106.3(5) . . ?
F119 C431 F121 107.3(4) . . ?
F119 C431 C427 113.4(5) . . ?
F120 C431 C427 112.7(4) . . ?
F121 C431 F120 103.6(5) . . ?
F121 C431 C427 112.8(4) . . ?
F122 C432 C429 109.3(4) . . ?
F123 C432 F122 100.8(5) . . ?
F123 C432 F124 110.8(5) . . ?
F123 C432 C429 115.8(4) . . ?
F124 C432 F122 101.1(5) . . ?
F124 C432 C429 116.7(4) . . ?
F222 C432 C429 106.5(5) . . ?
F223 C432 F222 102.1(6) . . ?
F223 C432 C429 116.4(6) . . ?
F224 C432 F222 101.6(6) . . ?
F224 C432 F223 110.8(6) . . ?
F224 C432 C429 117.1(5) . . ?
C401 B400 C409 103.8(3) . . ?
C401 B400 C417 114.3(3) . . ?
C417 B400 C409 110.4(3) . . ?
C425 B400 C401 112.5(3) . . ?
C425 B400 C409 111.0(3) . . ?
C425 B400 C417 104.9(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0094abc14
_database_code_depnum_ccdc_archive 'CCDC 1037607'
_audit_update_record             
;
2014-12-04 deposited with the CCDC.
2015-02-06 downloaded from the CCDC.
;

#====================================================================
# [Ir(IBioxMe4)2(bipy)(H)(C6H3F2)][BArF4].CH2Cl2
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT097_0094abc14           
; 
PROBLEM: Large Reported Max.  (Positive) Residual Density  6.09 eA-3
RESPONSE: 
The solution contains large max and min Fourier peaks next to the Ir atom 
(+6.09 eA-3 at 0.81 A; -1.56 eA-3 at 0.76 A). Both attributed to Fourier 
truncation errors. If the max peak is excluded the max/min residual density 
is +1.04/-1.23. 
;

_vrf_PLAT041_0094abc14           
; 
PROBLEM: Calc. and Reported SumFormula    Strings  Differ
RESPONSE: 
The hydride ligand could not be located reliably 
;

_vrf_PLAT068_0094abc14           
; 
PROBLEM: Reported F000 Differs from Calcd (or Missing)...
RESPONSE: 
The hydride ligand could not be located reliably 
;

_vrf_PLAT301_0094abc14           
; 
PROBLEM: Main Residue  Disorder ............ Percentage = 16 Note
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2014-10-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-4
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         
'C38 H43 Ir N6 O4, C H2 Cl2, 2(F), C32 H12 B F24'
_chemical_formula_sum            'C71 H58 B Cl2 F26 Ir N6 O4'
_chemical_formula_weight         1827.14
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.5682(4)
_cell_length_b                   18.7483(3)
_cell_length_c                   20.3900(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.772(2)
_cell_angle_gamma                90
_cell_volume                     7233.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24181
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.3730
_cell_measurement_theta_min      3.5100
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    2.041
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             3632
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            84388
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.682
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         3.314
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -19.00  102.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       22.2639   19.0000    0.0000 121

#__ type_ start__ end____ width___ exp.time_
  2 omega  -10.00   98.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       22.2639   77.0000  120.0000 108

#__ type_ start__ end____ width___ exp.time_
  3 omega  -48.00   51.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.3576   38.0000  150.0000 99

#__ type_ start__ end____ width___ exp.time_
  4 omega -112.00  -57.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.3576 -178.0000  -90.0000 55

#__ type_ start__ end____ width___ exp.time_
  5 omega   -2.00   85.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       22.2639   38.0000 -120.0000 87

#__ type_ start__ end____ width___ exp.time_
  6 omega  -49.00   50.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.3576   45.0000 -114.0000 99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction: Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0231832000
_diffrn_orient_matrix_UB_12      -0.0105146000
_diffrn_orient_matrix_UB_13      0.0198784000
_diffrn_orient_matrix_UB_21      0.0094958000
_diffrn_orient_matrix_UB_22      -0.0361798000
_diffrn_orient_matrix_UB_23      -0.0028412000
_diffrn_orient_matrix_UB_31      0.0278803000
_diffrn_orient_matrix_UB_32      0.0035828000
_diffrn_orient_matrix_UB_33      0.0298428000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11020
_reflns_number_total             13701
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         6.088
_refine_diff_density_min         -1.556
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1154
_refine_ls_number_reflns         13701
_refine_ls_number_restraints     663
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0637P)²+48.1943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1423
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C215-F7 \\sim C215-F80 \\sim C215-F90 \\sim C215-F7A \\sim C215-F800 \\sim
C215-F900
 with sigma of 0.01
 F7-F80 \\sim F80-F90 \\sim F90-F7 \\sim F7A-F800 \\sim F800-F900 \\sim F900-F7A
 with sigma of 0.01
 C211-F7 \\sim C211-F80 \\sim C211-F90 \\sim C211-F7A \\sim C211-F800 \\sim
C211-F900
 with sigma of 0.01
 C216-F10 \\sim C216-F11 \\sim C216-F12 \\sim C216-F10A \\sim C216-F11A \\sim
C216-F12A
 with sigma of 0.01
 F10-F11 \\sim F11-F12 \\sim F12-F10 \\sim F10A-F11A \\sim F11A-F12A \\sim
F12A-F10A
 with sigma of 0.01
 C213-F10 \\sim C213-F11 \\sim C213-F12 \\sim C213-F10A \\sim C213-F11A \\sim
C213-F12A
 with sigma of 0.01
 C231-F19 \\sim C231-F20 \\sim C231-F21 \\sim C231-F19A \\sim C231-F20A \\sim
C231-F21A
 with sigma of 0.01
 F19-F20 \\sim F20-F21 \\sim F21-F19 \\sim F19A-F20A \\sim F20A-F21A \\sim
F21A-F19A
 with sigma of 0.01
 C227-F19 \\sim C227-F20 \\sim C227-F21 \\sim C227-F19A \\sim C227-F20A \\sim
C227-F21A
 with sigma of 0.01
 C207-F1 \\sim C207-F2 \\sim C207-F3 \\sim C207-F1A \\sim C207-F2A \\sim
C207-F3A
 with sigma of 0.01
 F1-F2 \\sim F2-F3 \\sim F3-F1 \\sim F1A-F2A \\sim F2A-F3A \\sim F3A-F1A
 with sigma of 0.01
 C203-F1 \\sim C203-F2 \\sim C203-F3 \\sim C203-F1A \\sim C203-F2A \\sim
C203-F3A
 with sigma of 0.01
 C223-F13 \\sim C223-F14 \\sim C223-F15 \\sim C223-F13A \\sim C223-F14A \\sim
C223-F15A
 with sigma of 0.01
 F13-F14 \\sim F14-F15 \\sim F15-F13 \\sim F13A-F14A \\sim F14A-F15A \\sim
F15A-F13A
 with sigma of 0.01
 C219-F13 \\sim C219-F14 \\sim C219-F15 \\sim C219-F13A \\sim C219-F14A \\sim
C219-F15A
 with sigma of 0.01
 C7-F9C \\sim C6-F8A \\sim C5-F9 \\sim C4-F8 \\sim C3-F9B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F8A \\sim F9B \\sim F9 \\sim F1 \\sim F1A \\sim F2 \\sim F2A \\sim F3 \\sim F3A
\\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F7A \\sim F10 \\sim F10A \\sim F11
\\sim F11A \\sim F12 \\sim F12A \\sim F13 \\sim F13A \\sim F14 \\sim F14A \\sim
F15 \\sim F15A \\sim F16 \\sim F17 \\sim F18 \\sim F19 \\sim F19A \\sim F20
\\sim F20A \\sim F21 \\sim F21A \\sim F22 \\sim F23 \\sim F24 \\sim F80 \\sim
F90 \\sim F800 \\sim F900 \\sim F9C \\sim F8: within 1.7A with sigma of 0.01
and sigma for terminal atoms of 0.02
Uanis(F8A) \\sim Ueq, Uanis(F9B) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F1)
\\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F2A) \\sim Ueq,
Uanis(F3) \\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim
Ueq, Uanis(F6) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F7A) \\sim Ueq, Uanis(F10)
\\sim Ueq, Uanis(F10A) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F11A) \\sim Ueq,
Uanis(F12) \\sim Ueq, Uanis(F12A) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F13A)
\\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F14A) \\sim Ueq, Uanis(F15) \\sim Ueq,
Uanis(F15A) \\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F18)
\\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(F19A) \\sim Ueq, Uanis(F20) \\sim Ueq,
Uanis(F20A) \\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F21A) \\sim Ueq, Uanis(F22)
\\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F80) \\sim Ueq,
Uanis(F90) \\sim Ueq, Uanis(F800) \\sim Ueq, Uanis(F900) \\sim Ueq, Uanis(F9C)
\\sim Ueq, Uanis(F8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(F9C) = Uanis(F8A) = Uanis(F9) = Uanis(F8) = Uanis(F9B)
4. Others
 2*[Sof(H7)+Sof(F9C)]+2*[Sof(H5)+Sof(F9)]+2*[Sof(H3)+Sof(F9B)]=2 with esd of
 0.00001
 1*[Sof(H7)+Sof(F9C)]+1*[Sof(H5)+Sof(F9)]+1*[Sof(H3)+Sof(F9B)]-1*[Sof(H6)+
 Sof(F8A)]-1*[Sof(H4)+Sof(F8)]=0 with esd of 0.00001
 Sof(H7)=1-FVAR(1)
 Sof(F9C)=FVAR(1)
 Sof(H5)=1-FVAR(2)
 Sof(F9)=FVAR(2)
 Sof(H3)=1-FVAR(3)
 Sof(F9B)=FVAR(3)
 Sof(H6)=1-FVAR(4)
 Sof(F8A)=FVAR(4)
 Sof(H4)=1-FVAR(5)
 Sof(F8)=FVAR(5)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=1-FVAR(6)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(6)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(7)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(7)
 Sof(F7A)=Sof(F800)=Sof(F900)=1-FVAR(8)
 Sof(F7)=Sof(F80)=Sof(F90)=FVAR(8)
 Fixed Sof: F1(0.5) F1A(0.5) F2(0.5) F2A(0.5) F3(0.5) F3A(0.5) F13(0.5)
 F13A(0.5) F14(0.5) F14A(0.5) F15(0.5) F15A(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C20(H20A,H20B), C32(H32A,H32B), C35(H35A,H35B), C900(H90A,H90B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C42(H42), C43(H43), C44(H44),
 C45(H45), C48(H48), C49(H49), C50(H50), C51(H51), C202(H202), C204(H204),
 C206(H206), C210(H210), C212(H212), C214(H214), C218(H218), C220(H220),
 C222(H222), C226(H226), C228(H228), C230(H230)
5.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.53230(2) 0.92953(2) 0.74387(2) 0.02386(9) Uani 1 1 d . . . . .
O18 O 0.5584(3) 0.8985(3) 1.0101(2) 0.0473(13) Uani 1 1 d . . . . .
O21 O 0.3896(3) 0.9433(3) 0.9427(3) 0.0467(13) Uani 1 1 d . . . . .
O33 O 0.6219(4) 0.8760(3) 0.5130(3) 0.0656(17) Uani 1 1 d . . . . .
O36 O 0.7326(3) 0.9907(3) 0.6114(3) 0.0612(17) Uani 1 1 d . . . . .
N12 N 0.5468(3) 0.9061(3) 0.8952(3) 0.0345(13) Uani 1 1 d . . . . .
N15 N 0.4409(3) 0.9423(3) 0.8520(3) 0.0367(13) Uani 1 1 d . . . . .
N27 N 0.5754(3) 0.8966(3) 0.6053(3) 0.0367(13) Uani 1 1 d . . . . .
N30 N 0.6448(3) 0.9725(3) 0.6664(3) 0.0315(12) Uani 1 1 d . . . . .
N41 N 0.5040(3) 1.0397(3) 0.7342(3) 0.0314(12) Uani 1 1 d . . . . .
N52 N 0.4290(3) 0.9319(3) 0.6687(3) 0.0312(12) Uani 1 1 d . . . . .
C2 C 0.5512(3) 0.8217(3) 0.7498(3) 0.0279(13) Uani 1 1 d . . . A 2
C3 C 0.6117(3) 0.7900(4) 0.7384(4) 0.0368(15) Uani 1 1 d . . . A 2
H3 H 0.6458 0.8203 0.7270 0.044 Uiso 0.7329(14) 1 calc R . P B 2
C4 C 0.6252(4) 0.7182(4) 0.7427(4) 0.0417(17) Uani 1 1 d . . . A 2
H4 H 0.6681 0.7002 0.7354 0.050 Uiso 0.208(3) 1 calc R . P C 2
C5 C 0.5762(5) 0.6722(3) 0.7576(4) 0.0460(19) Uani 1 1 d . . . A 2
H5 H 0.5844 0.6222 0.7598 0.055 Uiso 0.3060(14) 1 calc R . P D 2
C6 C 0.5158(4) 0.6997(3) 0.7692(3) 0.0386(16) Uani 1 1 d . . . A 2
H6 H 0.4820 0.6684 0.7799 0.046 Uiso 0.792(3) 1 calc R . P E 2
C7 C 0.5028(4) 0.7733(3) 0.7656(3) 0.0300(14) Uani 1 1 d . . . A 2
H7 H 0.4603 0.7909 0.7740 0.036 Uiso 0.9611(14) 1 calc R . P F 2
C11 C 0.5014(4) 0.9243(3) 0.8331(3) 0.0298(14) Uani 1 1 d . . . . .
C13 C 0.5153(4) 0.9128(4) 0.9483(3) 0.0386(16) Uani 1 1 d . . . . .
C14 C 0.4495(4) 0.9342(4) 0.9217(3) 0.0380(16) Uani 1 1 d . . . . .
C16 C 0.6239(4) 0.8909(4) 0.9266(4) 0.0388(16) Uani 1 1 d . . . . .
C17 C 0.6171(4) 0.8616(4) 0.9951(4) 0.0456(18) Uani 1 1 d . . . . .
H17A H 0.6083 0.8096 0.9921 0.055 Uiso 1 1 calc R . . . .
H17B H 0.6610 0.8707 1.0309 0.055 Uiso 1 1 calc R . . . .
C19 C 0.3647(4) 0.9568(4) 0.8218(4) 0.0399(16) Uani 1 1 d . . . . .
C20 C 0.3430(4) 0.9806(5) 0.8862(4) 0.0486(19) Uani 1 1 d . . . . .
H20A H 0.3484 1.0328 0.8924 0.058 Uiso 1 1 calc R . . . .
H20B H 0.2931 0.9678 0.8827 0.058 Uiso 1 1 calc R . . . .
C22 C 0.6582(4) 0.8342(4) 0.8929(4) 0.0444(18) Uani 1 1 d . . . . .
H22A H 0.6268 0.7928 0.8820 0.067 Uiso 1 1 calc GR . . . .
H22B H 0.7031 0.8196 0.9238 0.067 Uiso 1 1 calc GR . . . .
H22C H 0.6670 0.8534 0.8511 0.067 Uiso 1 1 calc GR . . . .
C23 C 0.6653(4) 0.9612(4) 0.9347(4) 0.0457(18) Uani 1 1 d . . . . .
H23A H 0.6578 0.9845 0.8904 0.069 Uiso 1 1 calc GR . . . .
H23B H 0.7158 0.9513 0.9530 0.069 Uiso 1 1 calc GR . . . .
H23C H 0.6488 0.9926 0.9659 0.069 Uiso 1 1 calc GR . . . .
C24 C 0.3262(4) 0.8887(4) 0.7940(4) 0.0460(18) Uani 1 1 d . . . . .
H24A H 0.3421 0.8727 0.7546 0.069 Uiso 1 1 calc GR . . . .
H24B H 0.2752 0.8978 0.7803 0.069 Uiso 1 1 calc GR . . . .
H24C H 0.3364 0.8517 0.8291 0.069 Uiso 1 1 calc GR . . . .
C25 C 0.3478(4) 1.0184(4) 0.7700(4) 0.0470(19) Uani 1 1 d . . . . .
H25A H 0.3496 1.0008 0.7252 0.071 Uiso 1 1 calc GR . . . .
H25B H 0.3827 1.0566 0.7842 0.071 Uiso 1 1 calc GR . . . .
H25C H 0.3004 1.0370 0.7677 0.071 Uiso 1 1 calc GR . . . .
C26 C 0.5842(3) 0.9341(3) 0.6660(3) 0.0281(13) Uani 1 1 d . . . . .
C28 C 0.6279(4) 0.9113(4) 0.5728(4) 0.0468(19) Uani 1 1 d . . . . .
C29 C 0.6706(4) 0.9580(4) 0.6105(4) 0.0465(19) Uani 1 1 d . . . . .
C31 C 0.5230(4) 0.8487(4) 0.5564(4) 0.0428(17) Uani 1 1 d . . . . .
C32 C 0.5736(5) 0.8191(5) 0.5164(4) 0.056(2) Uani 1 1 d . . . . .
H32A H 0.5994 0.7771 0.5398 0.067 Uiso 1 1 calc R . . . .
H32B H 0.5470 0.8046 0.4702 0.067 Uiso 1 1 calc R . . . .
C34 C 0.7027(3) 1.0120(3) 0.7154(4) 0.0322(14) Uani 1 1 d . . . . .
C35 C 0.7394(4) 1.0434(4) 0.6645(4) 0.051(2) Uani 1 1 d . . . . .
H35A H 0.7166 1.0887 0.6457 0.061 Uiso 1 1 calc R . . . .
H35B H 0.7898 1.0528 0.6864 0.061 Uiso 1 1 calc R . . . .
C37 C 0.4937(4) 0.7870(4) 0.5888(4) 0.0443(18) Uani 1 1 d . . . . .
H37A H 0.4631 0.7577 0.5534 0.066 Uiso 1 1 calc GR . . . .
H37B H 0.4663 0.8055 0.6192 0.066 Uiso 1 1 calc GR . . . .
H37C H 0.5328 0.7577 0.6149 0.066 Uiso 1 1 calc GR . . . .
C38 C 0.4679(4) 0.8970(4) 0.5120(4) 0.0487(19) Uani 1 1 d . . . . .
H38A H 0.4336 0.8681 0.4793 0.073 Uiso 1 1 calc GR . . . .
H38B H 0.4910 0.9304 0.4876 0.073 Uiso 1 1 calc GR . . . .
H38C H 0.4434 0.9238 0.5405 0.073 Uiso 1 1 calc GR . . . .
C39 C 0.7507(4) 0.9591(4) 0.7623(4) 0.048(2) Uani 1 1 d . . . . .
H39A H 0.7717 0.9265 0.7353 0.073 Uiso 1 1 calc GR . . . .
H39B H 0.7229 0.9317 0.7873 0.073 Uiso 1 1 calc GR . . . .
H39C H 0.7883 0.9850 0.7943 0.073 Uiso 1 1 calc GR . . . .
C40 C 0.6789(4) 1.0714(4) 0.7549(4) 0.0386(16) Uani 1 1 d . . . . .
H40A H 0.7193 1.1020 0.7754 0.058 Uiso 1 1 calc GR . . . .
H40B H 0.6598 1.0508 0.7907 0.058 Uiso 1 1 calc GR . . . .
H40C H 0.6422 1.0998 0.7242 0.058 Uiso 1 1 calc GR . . . .
C42 C 0.5288(3) 1.0901(4) 0.7794(4) 0.0364(16) Uani 1 1 d . . . . .
H42 H 0.5598 1.0769 0.8216 0.044 Uiso 1 1 calc R . . . .
C43 C 0.5109(4) 1.1628(4) 0.7672(4) 0.0433(18) Uani 1 1 d . . . . .
H43 H 0.5290 1.1981 0.8005 0.052 Uiso 1 1 calc R . . . .
C44 C 0.4672(4) 1.1804(4) 0.7065(4) 0.0455(18) Uani 1 1 d . . . . .
H44 H 0.4581 1.2292 0.6953 0.055 Uiso 1 1 calc R . . . .
C45 C 0.4355(4) 1.1286(4) 0.6606(4) 0.0423(17) Uani 1 1 d . . . . .
H45 H 0.4024 1.1410 0.6194 0.051 Uiso 1 1 calc R . . . .
C46 C 0.4535(4) 1.0583(3) 0.6765(3) 0.0330(14) Uani 1 1 d . . . . .
C47 C 0.4122(4) 0.9974(4) 0.6389(3) 0.0357(15) Uani 1 1 d . . . . .
C48 C 0.3540(4) 1.0071(5) 0.5847(4) 0.0468(18) Uani 1 1 d . . . . .
H48 H 0.3444 1.0526 0.5638 0.056 Uiso 1 1 calc R . . . .
C49 C 0.3095(4) 0.9495(5) 0.5609(4) 0.051(2) Uani 1 1 d . . . . .
H49 H 0.2696 0.9549 0.5233 0.062 Uiso 1 1 calc R . . . .
C50 C 0.3245(4) 0.8841(4) 0.5933(4) 0.0462(18) Uani 1 1 d . . . . .
H50 H 0.2941 0.8444 0.5792 0.055 Uiso 1 1 calc R . . . .
C51 C 0.3838(4) 0.8778(4) 0.6460(3) 0.0365(15) Uani 1 1 d . . . . .
H51 H 0.3936 0.8327 0.6677 0.044 Uiso 1 1 calc R . . . .
Cl1 Cl 0.94315(16) 0.74721(13) 0.41273(13) 0.0750(7) Uani 1 1 d . . . . .
Cl2 Cl 0.98846(15) 0.77275(18) 0.55751(14) 0.0857(8) Uani 1 1 d . . . . .
C900 C 0.9224(6) 0.7380(6) 0.4916(5) 0.073(3) Uani 1 1 d . . . . .
H90A H 0.8774 0.7630 0.4898 0.088 Uiso 1 1 calc R . . . .
H90B H 0.9157 0.6868 0.5003 0.088 Uiso 1 1 calc R . . . .
F8A F 0.4693(8) 0.6569(9) 0.7831(11) 0.0490(10) Uani 0.208(3) 1 d . U P E 1
F9B F 0.6675(6) 0.8229(7) 0.7330(9) 0.0490(10) Uani 0.2671(14) 1 d . U P B 1
F9 F 0.5964(3) 0.6045(3) 0.7630(3) 0.0490(10) Uani 0.6940(14) 1 d . U P D 1
F1 F 0.3044(4) 0.7357(8) 0.3683(6) 0.089(4) Uani 0.5 1 d . U P G 1
F1A F 0.4275(4) 0.7348(7) 0.4174(4) 0.079(4) Uani 0.5 1 d . U P G 2
F2 F 0.3953(8) 0.7940(4) 0.3781(5) 0.087(3) Uani 0.5 1 d . U P G 1
F2A F 0.3346(7) 0.6785(6) 0.3965(5) 0.086(3) Uani 0.5 1 d . U P G 2
F3 F 0.4017(7) 0.6954(6) 0.4236(3) 0.085(4) Uani 0.5 1 d . U P G 1
F3A F 0.3333(8) 0.7831(6) 0.3646(5) 0.088(4) Uani 0.5 1 d . U P G 2
F4 F 0.2383(2) 0.7259(4) 0.1194(3) 0.0786(17) Uani 1 1 d . U . . .
F5 F 0.3261(3) 0.7759(3) 0.0981(3) 0.0810(18) Uani 1 1 d . U . . .
F6 F 0.3022(3) 0.6676(3) 0.0689(2) 0.0743(16) Uani 1 1 d . U . . .
F7 F 0.7389(5) 0.7713(3) 0.4390(3) 0.082(3) Uani 0.762(9) 1 d . U P H 1
F7A F 0.7125(12) 0.6508(8) 0.4690(6) 0.079(6) Uani 0.238(9) 1 d . U P H 2
F10 F 0.6699(7) 0.7157(4) 0.1269(4) 0.068(3) Uani 0.689(16) 1 d . U P I 1
F10A F 0.7205(12) 0.8091(9) 0.2062(7) 0.072(5) Uani 0.311(16) 1 d . U P I 2
F11 F 0.6438(7) 0.8123(4) 0.1659(5) 0.083(3) Uani 0.689(16) 1 d . U P I 1
F11A F 0.7113(12) 0.7159(7) 0.1471(9) 0.075(5) Uani 0.311(16) 1 d . U P I 2
F12 F 0.7471(4) 0.7706(8) 0.1990(5) 0.106(4) Uani 0.689(16) 1 d . U P I 1
F12A F 0.6233(6) 0.7822(13) 0.1406(9) 0.092(6) Uani 0.311(16) 1 d . U P I 2
F13 F 0.3804(6) 0.3737(6) 0.4059(6) 0.083(5) Uani 0.5 1 d . U P J 1
F13A F 0.3967(6) 0.4875(5) 0.4557(6) 0.068(4) Uani 0.5 1 d . U P J 2
F14 F 0.3772(5) 0.4836(5) 0.4295(6) 0.068(4) Uani 0.5 1 d . U P J 1
F14A F 0.4368(6) 0.3840(7) 0.4848(5) 0.086(5) Uani 0.5 1 d . U P J 2
F15 F 0.4431(6) 0.4134(7) 0.4989(4) 0.066(4) Uani 0.5 1 d . U P J 1
F15A F 0.3642(4) 0.4003(7) 0.3895(5) 0.073(5) Uani 0.5 1 d . U P J 2
F16 F 0.6778(3) 0.3509(4) 0.4703(3) 0.101(2) Uani 1 1 d . U . . .
F17 F 0.6506(3) 0.3087(3) 0.3729(4) 0.091(2) Uani 1 1 d . U . . .
F18 F 0.7147(2) 0.4000(3) 0.3922(3) 0.0682(15) Uani 1 1 d . U . . .
F19 F 0.3921(5) 0.3432(4) 0.0622(5) 0.089(3) Uani 0.692(10) 1 d . U P K 1
F19A F 0.3526(7) 0.4660(7) 0.0155(10) 0.090(6) Uani 0.308(10) 1 d . U P K 2
F20 F 0.3898(4) 0.4150(5) -0.0154(3) 0.061(2) Uani 0.692(10) 1 d . U P K 1
F20A F 0.3542(7) 0.3824(11) 0.0829(6) 0.068(5) Uani 0.308(10) 1 d . U P K 2
F21 F 0.3367(3) 0.4390(6) 0.0599(5) 0.094(4) Uani 0.692(10) 1 d . U P K 1
F21A F 0.4020(7) 0.3705(10) 0.0025(8) 0.088(6) Uani 0.308(10) 1 d . U P K 2
F22 F 0.6544(3) 0.4080(4) 0.0518(3) 0.0854(19) Uani 1 1 d . U . . .
F23 F 0.7037(2) 0.4854(3) 0.1255(3) 0.0755(16) Uani 1 1 d . U . . .
F24 F 0.6853(3) 0.3820(3) 0.1575(4) 0.092(2) Uani 1 1 d . U . . .
F80 F 0.6711(3) 0.6992(5) 0.4706(3) 0.075(2) Uani 0.762(9) 1 d . U P H 1
F90 F 0.7661(4) 0.6621(4) 0.4522(3) 0.079(3) Uani 0.762(9) 1 d . U P H 1
F800 F 0.7805(5) 0.7212(13) 0.4359(7) 0.070(6) Uani 0.238(9) 1 d . U P H 2
F900 F 0.6858(10) 0.7599(10) 0.4546(7) 0.088(6) Uani 0.238(9) 1 d . U P H 2
C201 C 0.4505(3) 0.6203(3) 0.2485(3) 0.0266(13) Uani 1 1 d . . . . .
C202 C 0.4372(3) 0.6507(3) 0.3063(3) 0.0278(13) Uani 1 1 d . . . . .
H202 H 0.4675 0.6386 0.3492 0.033 Uiso 1 1 calc R . . . .
C203 C 0.3820(3) 0.6977(3) 0.3045(3) 0.0308(14) Uani 1 1 d . . . . .
C204 C 0.3372(3) 0.7178(3) 0.2425(3) 0.0312(14) Uani 1 1 d . . . . .
H204 H 0.2988 0.7494 0.2405 0.037 Uiso 1 1 calc R . . . .
C205 C 0.3505(3) 0.6901(3) 0.1843(3) 0.0309(14) Uani 1 1 d . . . . .
C206 C 0.4060(3) 0.6426(3) 0.1877(3) 0.0271(13) Uani 1 1 d . . . . .
H206 H 0.4136 0.6247 0.1465 0.032 Uiso 1 1 calc R . . . .
C207 C 0.3702(3) 0.7265(3) 0.3683(4) 0.0444(18) Uani 1 1 d . . . . .
C208 C 0.3052(4) 0.7134(4) 0.1175(4) 0.0428(17) Uani 1 1 d . . . . .
C209 C 0.5872(3) 0.6226(3) 0.2747(3) 0.0242(12) Uani 1 1 d . . . . .
C210 C 0.6233(3) 0.6387(3) 0.3408(3) 0.0275(13) Uani 1 1 d . . . . .
H210 H 0.6120 0.6129 0.3767 0.033 Uiso 1 1 calc R . . . .
C211 C 0.6755(3) 0.6914(3) 0.3569(3) 0.0316(14) Uani 1 1 d . . . . .
C212 C 0.6942(3) 0.7292(3) 0.3060(4) 0.0357(15) Uani 1 1 d . . . . .
H212 H 0.7298 0.7649 0.3163 0.043 Uiso 1 1 calc R . . . .
C213 C 0.6593(3) 0.7136(3) 0.2392(3) 0.0329(14) Uani 1 1 d . . . . .
C214 C 0.6066(3) 0.6616(3) 0.2240(3) 0.0294(14) Uani 1 1 d . . . . .
H214 H 0.5833 0.6526 0.1779 0.035 Uiso 1 1 calc R . . . .
C215 C 0.7127(3) 0.7059(3) 0.4286(4) 0.0446(18) Uani 1 1 d . . . . .
C216 C 0.6793(3) 0.7537(3) 0.1836(4) 0.0483(19) Uani 1 1 d . . . . .
C217 C 0.5252(3) 0.5087(3) 0.3172(3) 0.0236(12) Uani 1 1 d . . . . .
C218 C 0.4716(3) 0.4930(3) 0.3493(3) 0.0273(13) Uani 1 1 d . . . . .
H218 H 0.4281 0.5181 0.3356 0.033 Uiso 1 1 calc R . . . .
C219 C 0.4796(3) 0.4419(3) 0.4007(3) 0.0315(14) Uani 1 1 d . . . . .
C220 C 0.5413(3) 0.4027(3) 0.4204(3) 0.0317(14) Uani 1 1 d . . . . .
H220 H 0.5470 0.3680 0.4553 0.038 Uiso 1 1 calc R . . . .
C221 C 0.5943(3) 0.4150(3) 0.3883(3) 0.0292(14) Uani 1 1 d . . . . .
C222 C 0.5863(3) 0.4671(3) 0.3382(3) 0.0266(13) Uani 1 1 d . . . . .
H222 H 0.6240 0.4747 0.3174 0.032 Uiso 1 1 calc R . . . .
C223 C 0.4202(3) 0.4284(3) 0.4330(3) 0.0428(17) Uani 1 1 d . . . . .
C224 C 0.6593(4) 0.3701(4) 0.4053(4) 0.0421(18) Uani 1 1 d . . . . .
C225 C 0.5194(3) 0.5205(3) 0.1886(3) 0.0251(13) Uani 1 1 d . . . . .
C226 C 0.4585(3) 0.4909(3) 0.1459(3) 0.0275(13) Uani 1 1 d . . . . .
H226 H 0.4139 0.5022 0.1537 0.033 Uiso 1 1 calc R . . . .
C227 C 0.4606(3) 0.4452(3) 0.0924(3) 0.0318(14) Uani 1 1 d . . . . .
C228 C 0.5245(4) 0.4274(4) 0.0794(3) 0.0346(15) Uani 1 1 d . . . . .
H228 H 0.5263 0.3970 0.0426 0.042 Uiso 1 1 calc R . . . .
C229 C 0.5857(3) 0.4548(4) 0.1214(3) 0.0342(15) Uani 1 1 d . . . . .
C230 C 0.5826(3) 0.5003(3) 0.1737(3) 0.0300(14) Uani 1 1 d . . . . .
H230 H 0.6257 0.5189 0.2010 0.036 Uiso 1 1 calc R . . . .
C231 C 0.3946(4) 0.4137(3) 0.0498(3) 0.0465(19) Uani 1 1 d . . . . .
C232 C 0.6568(4) 0.4318(5) 0.1137(4) 0.052(2) Uani 1 1 d . . . . .
B200 B 0.5190(3) 0.5678(4) 0.2564(3) 0.0244(14) Uani 1 1 d . . . . .
F9C F 0.441(3) 0.792(5) 0.773(6) 0.0490(10) Uani 0.0389(14) 1 d . U P F 1
F8 F 0.6843(3) 0.6899(3) 0.7346(3) 0.0490(10) Uani 0.792(3) 1 d . U P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N41 2.134(5) . ?
Ir1 N52 2.204(5) . ?
Ir1 C2 2.053(6) . ?
Ir1 C11 2.062(6) . ?
Ir1 C26 2.093(7) . ?
O18 C13 1.354(8) . ?
O18 C17 1.439(9) . ?
O21 C14 1.356(8) . ?
O21 C20 1.453(9) . ?
O33 C28 1.366(9) . ?
O33 C32 1.438(10) . ?
O36 C29 1.355(9) . ?
O36 C35 1.446(9) . ?
N12 C11 1.390(8) . ?
N12 C13 1.380(9) . ?
N12 C16 1.508(8) . ?
N15 C11 1.376(9) . ?
N15 C14 1.397(9) . ?
N15 C19 1.487(9) . ?
N27 C26 1.396(9) . ?
N27 C28 1.384(9) . ?
N27 C31 1.526(9) . ?
N30 C26 1.385(8) . ?
N30 C29 1.386(9) . ?
N30 C34 1.501(8) . ?
N41 C42 1.323(9) . ?
N41 C46 1.374(9) . ?
N52 C47 1.374(8) . ?
N52 C51 1.347(8) . ?
C2 C3 1.396(9) . ?
C2 C7 1.407(9) . ?
C3 C4 1.371(9) . ?
C4 C5 1.380(11) . ?
C5 C6 1.364(11) . ?
C6 C7 1.402(9) . ?
C13 C14 1.325(10) . ?
C16 C17 1.538(10) . ?
C16 C22 1.514(10) . ?
C16 C23 1.534(11) . ?
C19 C20 1.546(10) . ?
C19 C24 1.517(10) . ?
C19 C25 1.542(11) . ?
C28 C29 1.314(11) . ?
C31 C32 1.538(11) . ?
C31 C37 1.517(10) . ?
C31 C38 1.518(11) . ?
C34 C35 1.523(10) . ?
C34 C39 1.524(10) . ?
C34 C40 1.516(9) . ?
C42 C43 1.414(10) . ?
C43 C44 1.354(11) . ?
C44 C45 1.380(11) . ?
C45 C46 1.381(9) . ?
C46 C47 1.492(10) . ?
C47 C48 1.383(10) . ?
C48 C49 1.395(11) . ?
C49 C50 1.388(12) . ?
C50 C51 1.371(10) . ?
Cl1 C900 1.764(10) . ?
Cl2 C900 1.737(10) . ?
F1 C207 1.298(7) . ?
F1A C207 1.307(7) . ?
F2 C207 1.355(7) . ?
F2A C207 1.353(7) . ?
F3 C207 1.280(7) . ?
F3A C207 1.275(7) . ?
F4 C208 1.341(9) . ?
F5 C208 1.334(9) . ?
F6 C208 1.302(9) . ?
F7 C215 1.326(6) . ?
F7A C215 1.321(7) . ?
F10 C216 1.330(7) . ?
F10A C216 1.323(7) . ?
F11 C216 1.302(7) . ?
F11A C216 1.298(7) . ?
F12 C216 1.322(7) . ?
F12A C216 1.329(8) . ?
F13 C223 1.320(7) . ?
F13A C223 1.327(7) . ?
F14 C223 1.324(7) . ?
F14A C223 1.319(7) . ?
F15 C223 1.333(7) . ?
F15A C223 1.331(7) . ?
F16 C224 1.332(9) . ?
F17 C224 1.317(9) . ?
F18 C224 1.307(8) . ?
F19 C231 1.349(7) . ?
F19A C231 1.354(7) . ?
F20 C231 1.308(6) . ?
F20A C231 1.303(7) . ?
F21 C231 1.291(7) . ?
F21A C231 1.296(7) . ?
F22 C232 1.330(10) . ?
F23 C232 1.341(10) . ?
F24 C232 1.315(10) . ?
F80 C215 1.328(6) . ?
F90 C215 1.318(6) . ?
F800 C215 1.327(7) . ?
F900 C215 1.315(7) . ?
C201 C202 1.392(9) . ?
C201 C206 1.387(8) . ?
C201 B200 1.638(9) . ?
C202 C203 1.387(8) . ?
C203 C204 1.393(9) . ?
C203 C207 1.480(10) . ?
C204 C205 1.381(9) . ?
C205 C206 1.391(9) . ?
C205 C208 1.489(9) . ?
C209 C210 1.385(9) . ?
C209 C214 1.396(9) . ?
C209 B200 1.650(9) . ?
C210 C211 1.398(8) . ?
C211 C212 1.382(9) . ?
C211 C215 1.483(10) . ?
C212 C213 1.390(9) . ?
C213 C214 1.394(8) . ?
C213 C216 1.492(10) . ?
C217 C218 1.401(9) . ?
C217 C222 1.401(8) . ?
C217 B200 1.644(9) . ?
C218 C219 1.399(8) . ?
C219 C220 1.383(9) . ?
C219 C223 1.495(10) . ?
C220 C221 1.380(9) . ?
C221 C222 1.392(8) . ?
C221 C224 1.491(9) . ?
C225 C226 1.399(8) . ?
C225 C230 1.399(9) . ?
C225 B200 1.643(9) . ?
C226 C227 1.397(9) . ?
C227 C228 1.383(9) . ?
C227 C231 1.484(10) . ?
C228 C229 1.382(10) . ?
C229 C230 1.378(9) . ?
C229 C232 1.501(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N41 Ir1 N52 75.3(2) . . ?
C2 Ir1 N41 175.4(2) . . ?
C2 Ir1 N52 100.3(2) . . ?
C2 Ir1 C11 89.4(2) . . ?
C2 Ir1 C26 88.3(2) . . ?
C11 Ir1 N41 90.0(2) . . ?
C11 Ir1 N52 101.0(2) . . ?
C11 Ir1 C26 168.5(2) . . ?
C26 Ir1 N41 93.2(2) . . ?
C26 Ir1 N52 90.5(2) . . ?
C13 O18 C17 103.8(5) . . ?
C14 O21 C20 103.3(6) . . ?
C28 O33 C32 103.0(6) . . ?
C29 O36 C35 103.3(5) . . ?
C11 N12 C16 140.3(6) . . ?
C13 N12 C11 112.5(6) . . ?
C13 N12 C16 106.4(5) . . ?
C11 N15 C14 111.7(6) . . ?
C11 N15 C19 140.6(6) . . ?
C14 N15 C19 106.8(6) . . ?
C26 N27 C31 141.8(6) . . ?
C28 N27 C26 112.7(5) . . ?
C28 N27 C31 105.2(6) . . ?
C26 N30 C29 112.6(6) . . ?
C26 N30 C34 139.4(6) . . ?
C29 N30 C34 105.8(5) . . ?
C42 N41 Ir1 125.9(5) . . ?
C42 N41 C46 118.1(6) . . ?
C46 N41 Ir1 116.0(4) . . ?
C47 N52 Ir1 113.5(4) . . ?
C51 N52 Ir1 129.0(5) . . ?
C51 N52 C47 117.4(6) . . ?
C3 C2 Ir1 123.8(5) . . ?
C3 C2 C7 114.3(6) . . ?
C7 C2 Ir1 121.8(5) . . ?
C4 C3 C2 124.5(6) . . ?
C3 C4 C5 119.6(6) . . ?
C6 C5 C4 118.9(5) . . ?
C5 C6 C7 121.1(6) . . ?
C6 C7 C2 121.5(6) . . ?
N12 C11 Ir1 123.6(5) . . ?
N15 C11 Ir1 134.5(5) . . ?
N15 C11 N12 101.6(5) . . ?
O18 C13 N12 114.5(6) . . ?
C14 C13 O18 138.6(7) . . ?
C14 C13 N12 106.8(6) . . ?
O21 C14 N15 114.7(6) . . ?
C13 C14 O21 137.5(7) . . ?
C13 C14 N15 107.5(6) . . ?
N12 C16 C17 98.3(6) . . ?
N12 C16 C22 116.9(6) . . ?
N12 C16 C23 109.1(6) . . ?
C22 C16 C17 108.2(6) . . ?
C22 C16 C23 111.6(6) . . ?
C23 C16 C17 112.0(6) . . ?
O18 C17 C16 106.3(6) . . ?
N15 C19 C20 99.5(6) . . ?
N15 C19 C24 110.5(6) . . ?
N15 C19 C25 116.0(6) . . ?
C24 C19 C20 110.0(6) . . ?
C24 C19 C25 112.0(6) . . ?
C25 C19 C20 108.0(6) . . ?
O21 C20 C19 106.3(6) . . ?
N27 C26 Ir1 132.7(4) . . ?
N30 C26 Ir1 126.7(5) . . ?
N30 C26 N27 100.3(5) . . ?
O33 C28 N27 115.1(6) . . ?
C29 C28 O33 137.9(7) . . ?
C29 C28 N27 107.0(6) . . ?
O36 C29 N30 114.4(6) . . ?
C28 C29 O36 138.0(7) . . ?
C28 C29 N30 107.4(6) . . ?
N27 C31 C32 98.2(6) . . ?
C37 C31 N27 115.5(6) . . ?
C37 C31 C32 108.7(7) . . ?
C37 C31 C38 115.1(6) . . ?
C38 C31 N27 107.2(6) . . ?
C38 C31 C32 110.8(7) . . ?
O33 C32 C31 106.1(6) . . ?
N30 C34 C35 98.3(6) . . ?
N30 C34 C39 109.7(5) . . ?
N30 C34 C40 115.7(5) . . ?
C35 C34 C39 110.9(6) . . ?
C40 C34 C35 109.9(6) . . ?
C40 C34 C39 111.6(6) . . ?
O36 C35 C34 106.1(6) . . ?
N41 C42 C43 122.4(7) . . ?
C44 C43 C42 117.8(7) . . ?
C43 C44 C45 121.2(7) . . ?
C44 C45 C46 117.9(7) . . ?
N41 C46 C45 121.8(6) . . ?
N41 C46 C47 114.9(6) . . ?
C45 C46 C47 122.5(6) . . ?
N52 C47 C46 114.9(6) . . ?
N52 C47 C48 121.7(7) . . ?
C48 C47 C46 122.6(6) . . ?
C47 C48 C49 119.4(7) . . ?
C50 C49 C48 118.8(7) . . ?
C51 C50 C49 118.9(7) . . ?
N52 C51 C50 123.7(7) . . ?
Cl2 C900 Cl1 111.7(6) . . ?
C202 C201 B200 119.3(5) . . ?
C206 C201 C202 115.0(6) . . ?
C206 C201 B200 125.5(6) . . ?
C203 C202 C201 123.4(6) . . ?
C202 C203 C204 120.1(6) . . ?
C202 C203 C207 120.2(5) . . ?
C204 C203 C207 119.7(5) . . ?
C205 C204 C203 117.7(6) . . ?
C204 C205 C206 120.9(6) . . ?
C204 C205 C208 118.5(6) . . ?
C206 C205 C208 120.6(6) . . ?
C201 C206 C205 122.8(6) . . ?
F1 C207 F2 101.4(6) . . ?
F1 C207 C203 115.1(6) . . ?
F1A C207 F2A 100.8(6) . . ?
F1A C207 C203 114.9(6) . . ?
F2 C207 C203 109.8(5) . . ?
F2A C207 C203 110.1(5) . . ?
F3 C207 F1 108.4(7) . . ?
F3 C207 F2 102.8(6) . . ?
F3 C207 C203 117.4(6) . . ?
F3A C207 F1A 107.9(7) . . ?
F3A C207 F2A 103.5(6) . . ?
F3A C207 C203 117.7(6) . . ?
F4 C208 C205 112.6(6) . . ?
F5 C208 F4 103.3(6) . . ?
F5 C208 C205 111.9(6) . . ?
F6 C208 F4 106.4(6) . . ?
F6 C208 F5 108.2(7) . . ?
F6 C208 C205 113.8(6) . . ?
C210 C209 C214 116.0(5) . . ?
C210 C209 B200 122.6(5) . . ?
C214 C209 B200 121.1(5) . . ?
C209 C210 C211 122.9(6) . . ?
C210 C211 C215 120.5(5) . . ?
C212 C211 C210 120.2(6) . . ?
C212 C211 C215 119.3(5) . . ?
C211 C212 C213 118.1(6) . . ?
C212 C213 C214 121.0(6) . . ?
C212 C213 C216 118.6(5) . . ?
C214 C213 C216 120.3(5) . . ?
C213 C214 C209 121.8(6) . . ?
F7 C215 F80 105.0(5) . . ?
F7 C215 C211 113.6(5) . . ?
F7A C215 F800 105.2(7) . . ?
F7A C215 C211 113.1(6) . . ?
F80 C215 C211 113.0(5) . . ?
F90 C215 F7 106.3(5) . . ?
F90 C215 F80 105.4(6) . . ?
F90 C215 C211 113.0(5) . . ?
F800 C215 C211 112.1(6) . . ?
F900 C215 F7A 106.6(7) . . ?
F900 C215 F800 106.2(7) . . ?
F900 C215 C211 113.1(7) . . ?
F10 C216 C213 112.7(5) . . ?
F10A C216 F12A 103.9(7) . . ?
F10A C216 C213 112.7(6) . . ?
F11 C216 F10 105.3(6) . . ?
F11 C216 F12 107.2(6) . . ?
F11 C216 C213 114.3(6) . . ?
F11A C216 F10A 106.7(7) . . ?
F11A C216 F12A 106.2(7) . . ?
F11A C216 C213 114.7(6) . . ?
F12 C216 F10 104.1(6) . . ?
F12 C216 C213 112.5(6) . . ?
F12A C216 C213 111.8(6) . . ?
C218 C217 C222 115.0(5) . . ?
C218 C217 B200 125.0(5) . . ?
C222 C217 B200 119.9(5) . . ?
C219 C218 C217 122.7(6) . . ?
C218 C219 C223 119.7(5) . . ?
C220 C219 C218 120.2(6) . . ?
C220 C219 C223 120.0(5) . . ?
C221 C220 C219 118.7(6) . . ?
C220 C221 C222 120.5(6) . . ?
C220 C221 C224 119.7(6) . . ?
C222 C221 C224 119.7(6) . . ?
C221 C222 C217 122.8(6) . . ?
F13 C223 F14 106.5(6) . . ?
F13 C223 F15 105.6(6) . . ?
F13 C223 C219 112.9(6) . . ?
F13A C223 F15A 105.3(6) . . ?
F13A C223 C219 112.9(6) . . ?
F14 C223 F15 105.3(6) . . ?
F14 C223 C219 113.5(6) . . ?
F14A C223 F13A 106.5(6) . . ?
F14A C223 F15A 106.1(6) . . ?
F14A C223 C219 113.5(6) . . ?
F15 C223 C219 112.3(6) . . ?
F15A C223 C219 112.0(6) . . ?
F16 C224 C221 112.5(7) . . ?
F17 C224 F16 103.4(7) . . ?
F17 C224 C221 112.5(6) . . ?
F18 C224 F16 106.9(6) . . ?
F18 C224 F17 106.3(7) . . ?
F18 C224 C221 114.4(6) . . ?
C226 C225 B200 123.4(5) . . ?
C230 C225 C226 114.7(6) . . ?
C230 C225 B200 121.5(5) . . ?
C227 C226 C225 122.6(6) . . ?
C226 C227 C231 120.4(5) . . ?
C228 C227 C226 120.4(6) . . ?
C228 C227 C231 119.2(5) . . ?
C229 C228 C227 118.3(6) . . ?
C228 C229 C232 120.5(6) . . ?
C230 C229 C228 120.5(6) . . ?
C230 C229 C232 118.9(6) . . ?
C229 C230 C225 123.4(6) . . ?
F19 C231 C227 110.4(5) . . ?
F19A C231 C227 109.7(6) . . ?
F20 C231 F19 102.2(5) . . ?
F20 C231 C227 114.4(5) . . ?
F20A C231 F19A 103.1(7) . . ?
F20A C231 C227 115.4(6) . . ?
F21 C231 F19 104.8(6) . . ?
F21 C231 F20 108.4(6) . . ?
F21 C231 C227 115.4(5) . . ?
F21A C231 F19A 103.7(7) . . ?
F21A C231 F20A 107.6(7) . . ?
F21A C231 C227 115.9(6) . . ?
F22 C232 F23 106.2(7) . . ?
F22 C232 C229 112.7(7) . . ?
F23 C232 C229 112.0(7) . . ?
F24 C232 F22 108.2(8) . . ?
F24 C232 F23 104.9(7) . . ?
F24 C232 C229 112.2(7) . . ?
C201 B200 C209 104.0(5) . . ?
C201 B200 C217 112.3(5) . . ?
C201 B200 C225 114.9(5) . . ?
C217 B200 C209 110.5(5) . . ?
C225 B200 C209 110.4(5) . . ?
C225 B200 C217 104.9(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0085abc14a
_database_code_depnum_ccdc_archive 'CCDC 1037610'
_audit_update_record             
;
2014-12-04 deposited with the CCDC.
2015-02-06 downloaded from the CCDC.
;

#====================================================================
# [Ir(IBioxMe4)3(H)(C6H4F)][BArF4].C6H5F
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT041_0085abc14a          
; 
PROBLEM: Calc. and Reported SumFormula    Strings  Differ
RESPONSE: 
The hydride ligand could not be located reliably 
;

_vrf_PLAT068_0085abc14a          
; 
PROBLEM: Reported F000 Differs from Calcd (or Missing)...
RESPONSE: 
The hydride ligand could not be located reliably 
;

_vrf_PLAT301_0085abc14a          
; 
PROBLEM: Main Residue  Disorder ............ Percentage = 32 Note
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2014-10-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-4
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C39 H52 F Ir N6 O6, C6 H5 F, C32 H12 B F24'
_chemical_formula_sum            'C77 H70 B F26 Ir N6 O6'
_chemical_formula_weight         1872.40
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.7249(5)
_cell_length_b                   22.1162(3)
_cell_length_c                   18.7709(4)
_cell_angle_alpha                90
_cell_angle_beta                 116.331(3)
_cell_angle_gamma                90
_cell_volume                     7711.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16080
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.2900
_cell_measurement_theta_min      3.4290
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    1.851
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             3752
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            53806
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.682
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         3.290
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -10.00  110.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       25.9384   77.0000   60.0000 120

#__ type_ start__ end____ width___ exp.time_
  2 omega  -10.00  110.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       25.9384   77.0000  -90.0000 120

#__ type_ start__ end____ width___ exp.time_
  3 omega    9.00   82.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       25.9384   77.0000  -30.0000 73

#__ type_ start__ end____ width___ exp.time_
  4 omega  -25.00   33.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.8759   77.0000  120.0000 58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction: Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0240937000
_diffrn_orient_matrix_UB_12      -0.0186042000
_diffrn_orient_matrix_UB_13      -0.0312749000
_diffrn_orient_matrix_UB_21      -0.0295961000
_diffrn_orient_matrix_UB_22      0.0161727000
_diffrn_orient_matrix_UB_23      -0.0000880000
_diffrn_orient_matrix_UB_31      0.0014755000
_diffrn_orient_matrix_UB_32      0.0205083000
_diffrn_orient_matrix_UB_33      -0.0282787000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11199
_reflns_number_total             14602
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         4.107
_refine_diff_density_min         -2.129
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1368
_refine_ls_number_reflns         14602
_refine_ls_number_restraints     1905
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0500
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0508P)²+25.8087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1247
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C216-F10 \\sim C216-F11 \\sim C216-F12 \\sim C316-F10A \\sim C316-F11A \\sim
C316-F12A
 with sigma of 0.01
 F10-F11 \\sim F11-F12 \\sim F12-F10 \\sim F10A-F11A \\sim F11A-F12A \\sim
F12A-F10A
 with sigma of 0.01
 C213-F10 \\sim C213-F11 \\sim C213-F12 \\sim C313-F10A \\sim C313-F11A \\sim
C313-F12A
 with sigma of 0.01
 C213-C216 \\sim C313-C316
 with sigma of 0.01
 C207-F1 \\sim C207-F2 \\sim C207-F3 \\sim C307-F1A \\sim C307-F2A \\sim
C307-F3A
 with sigma of 0.01
 F1-F2 \\sim F2-F3 \\sim F3-F1 \\sim F1A-F2A \\sim F2A-F3A \\sim F3A-F1A
 with sigma of 0.01
 C203-F1 \\sim C203-F2 \\sim C203-F3 \\sim C303-F1A \\sim C303-F2A \\sim
C303-F3A
 with sigma of 0.01
 C203-C207 \\sim C303-C307
 with sigma of 0.01
 C208-F4 \\sim C208-F5 \\sim C208-F6 \\sim C308-F4A \\sim C308-F5A \\sim
C308-F6A
 with sigma of 0.01
 F4-F5 \\sim F5-F6 \\sim F6-F4 \\sim F4A-F5A \\sim F5A-F6A \\sim F6A-F4A
 with sigma of 0.01
 C205-F4 \\sim C205-F5 \\sim C205-F6 \\sim C305-F4A \\sim C305-F5A \\sim
C305-F6A
 with sigma of 0.01
 C205-C208 \\sim C305-C308
 with sigma of 0.01
 F7-F8B \\sim F8B-F9 \\sim F9-F7 \\sim F7A-F8A \\sim F8A-F9A \\sim F9A-F7A
 with sigma of 0.01
 C211-F7 \\sim C211-F8B \\sim C211-F9 \\sim C311-F7A \\sim C311-F8A \\sim
C311-F9A
 with sigma of 0.01
 C224-F16 \\sim C224-F17 \\sim C224-F18 \\sim C224-F16A \\sim C224-F17A \\sim
C224-F18A
 with sigma of 0.01
 F16-F17 \\sim F17-F18 \\sim F18-F16 \\sim F16A-F17A \\sim F17A-F18A \\sim
F18A-F16A
 with sigma of 0.01
 C221-F16 \\sim C221-F17 \\sim C221-F18 \\sim C221-F16A \\sim C221-F17A \\sim
C221-F18A
 with sigma of 0.01
 C231-F19 \\sim C231-F20 \\sim C231-F21 \\sim C231-F19A \\sim C231-F20A \\sim
C231-F21A
 with sigma of 0.01
 F19-F20 \\sim F20-F21 \\sim F21-F19 \\sim F19A-F20A \\sim F20A-F21A \\sim
F21A-F19A
 with sigma of 0.01
 C227-F19 \\sim C227-F20 \\sim C227-F21 \\sim C227-F19A \\sim C227-F20A \\sim
C227-F21A
 with sigma of 0.01
 C232-F22 \\sim C232-F23 \\sim C232-F24 \\sim C232-F22A \\sim C232-F23A \\sim
C232-F24A
 with sigma of 0.01
 F22-F23 \\sim F23-F24 \\sim F24-F22 \\sim F22A-F23A \\sim F23A-F24A \\sim
F24A-F22A
 with sigma of 0.01
 C229-F22 \\sim C229-F23 \\sim C229-F24 \\sim C229-F22A \\sim C229-F23A \\sim
C229-F24A
 with sigma of 0.01
 C211-C215 \\sim C311-C315
 with sigma of 0.01
 C215-F7 \\sim C215-F8B \\sim C215-F9 \\sim C315-F7A \\sim C315-F8A \\sim
C315-F9A
 with sigma of 0.01
 F91-C900 \\sim F93-C901 \\sim F92-C902
 with sigma of 0.01
 C905-F91 \\sim F91-C901 \\sim C900-F93 \\sim F93-C902 \\sim C901-F92 \\sim
F92-C903
 with sigma of 0.01
3. Restrained planarity
 C209, C210, C211, C212, C213, C214, C215, C216
 with sigma of 0.01
 C201, C202, C203, C204, C205, C206, C207, C208
 with sigma of 0.01
 C201, C302, C303, C304, C305, C306, C307, C308
 with sigma of 0.01
 C209, C310, C311, C312, C313, C314, C315, C316
 with sigma of 0.01
 C900, C901, C902, C903, C904, C905, F91, F92, F93
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
F8 \\sim F91 \\sim F92 \\sim F93 \\sim F1 \\sim F1A \\sim F2 \\sim F2A \\sim F3
\\sim F3A \\sim F4 \\sim F4A \\sim F5 \\sim F5A \\sim F6 \\sim F6A \\sim F7
\\sim F7A \\sim F8A \\sim F8B \\sim F9 \\sim F9A \\sim F10 \\sim F10A \\sim F11
\\sim F11A \\sim F12 \\sim F12A \\sim F13 \\sim F14 \\sim F15 \\sim F16 \\sim
F16A \\sim F17 \\sim F17A \\sim F18 \\sim F18A \\sim F19 \\sim F19A \\sim F20
\\sim F20A \\sim F21 \\sim F21A \\sim F22 \\sim F22A \\sim F23 \\sim F23A \\sim
F24 \\sim F24A \\sim C302 \\sim C303 \\sim C304 \\sim C305 \\sim C306 \\sim
C307 \\sim C308 \\sim C209 \\sim C210 \\sim C211 \\sim C212 \\sim C213 \\sim
C214 \\sim C215 \\sim C216 \\sim C310 \\sim C311 \\sim C312 \\sim C313 \\sim
C314 \\sim C315 \\sim C316 \\sim C201 \\sim C202 \\sim C203 \\sim C204 \\sim
C205 \\sim C206 \\sim C207 \\sim C208 \\sim C231 \\sim C232 \\sim C224 \\sim
F93 \\sim C901 \\sim F91 \\sim C900 \\sim C905 \\sim C904 \\sim C903 \\sim C902
\\sim F92: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F8) \\sim Ueq, Uanis(F91) \\sim Ueq, Uanis(F92) \\sim Ueq, Uanis(F93)
\\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(F2) \\sim Ueq,
Uanis(F2A) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F4)
\\sim Ueq, Uanis(F4A) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F5A) \\sim Ueq,
Uanis(F6) \\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F7A)
\\sim Ueq, Uanis(F8A) \\sim Ueq, Uanis(F8B) \\sim Ueq, Uanis(F9) \\sim Ueq,
Uanis(F9A) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F10A) \\sim Ueq, Uanis(F11)
\\sim Ueq, Uanis(F11A) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F12A) \\sim Ueq,
Uanis(F13) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F16)
\\sim Ueq, Uanis(F16A) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F17A) \\sim Ueq,
Uanis(F18) \\sim Ueq, Uanis(F18A) \\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(F19A)
\\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(F20A) \\sim Ueq, Uanis(F21) \\sim Ueq,
Uanis(F21A) \\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F22A) \\sim Ueq, Uanis(F23)
\\sim Ueq, Uanis(F23A) \\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F24A) \\sim Ueq,
Uanis(C302) \\sim Ueq, Uanis(C303) \\sim Ueq, Uanis(C304) \\sim Ueq,
Uanis(C305) \\sim Ueq, Uanis(C306) \\sim Ueq, Uanis(C307) \\sim Ueq,
Uanis(C308) \\sim Ueq, Uanis(C209) \\sim Ueq, Uanis(C210) \\sim Ueq,
Uanis(C211) \\sim Ueq, Uanis(C212) \\sim Ueq, Uanis(C213) \\sim Ueq,
Uanis(C214) \\sim Ueq, Uanis(C215) \\sim Ueq, Uanis(C216) \\sim Ueq,
Uanis(C310) \\sim Ueq, Uanis(C311) \\sim Ueq, Uanis(C312) \\sim Ueq,
Uanis(C313) \\sim Ueq, Uanis(C314) \\sim Ueq, Uanis(C315) \\sim Ueq,
Uanis(C316) \\sim Ueq, Uanis(C201) \\sim Ueq, Uanis(C202) \\sim Ueq,
Uanis(C203) \\sim Ueq, Uanis(C204) \\sim Ueq, Uanis(C205) \\sim Ueq,
Uanis(C206) \\sim Ueq, Uanis(C207) \\sim Ueq, Uanis(C208) \\sim Ueq,
Uanis(C231) \\sim Ueq, Uanis(C232) \\sim Ueq, Uanis(C224) \\sim Ueq, Uanis(F93)
\\sim Ueq, Uanis(C901) \\sim Ueq, Uanis(F91) \\sim Ueq, Uanis(C900) \\sim Ueq,
Uanis(C905) \\sim Ueq, Uanis(C904) \\sim Ueq, Uanis(C903) \\sim Ueq,
Uanis(C902) \\sim Ueq, Uanis(F92) \\sim Ueq: with sigma of 0.007 and sigma for
terminal atoms of 0.014
5. Others
 Sof(F7)=Sof(F8B)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=Sof(C210)=Sof(H210)=
 Sof(C211)=Sof(C212)=Sof(H212)=Sof(C213)=Sof(C214)=Sof(H214)=Sof(C215)=
 Sof(C216)=1-FVAR(1)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=Sof(C314)=Sof(H314)=
 Sof(C313)=Sof(C312)=Sof(H312)=Sof(C311)=Sof(C310)=Sof(H310)=Sof(C315)=
 Sof(C316)=FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(C302)=Sof(H302)=
 Sof(C303)=Sof(C304)=Sof(H304)=Sof(C305)=Sof(C306)=Sof(H306)=Sof(C307)=
 Sof(C308)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(C206)=Sof(H206)=Sof(C205)=
 Sof(C204)=Sof(H204)=Sof(C203)=Sof(C202)=Sof(H202)=Sof(C207)=Sof(C208)=FVAR(2)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=1-FVAR(3)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(3)
 Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(4)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(4)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(5)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(5)
 Fixed Sof: F91(0.5) F92(0.25) F93(0.25) H901(0.75) H900(0.5) H902(0.75)
6.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C20(H20A,H20B), C32(H32A,H32B), C35(H35A,H35B), C47(H47A,
 H47B), C50(H50A,H50B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C901(H901), C900(H900), C905(H905),
 C904(H904), C903(H903), C902(H902), C206(H206), C204(H204), C202(H202),
 C314(H314), C312(H312), C310(H310), C210(H210), C212(H212), C214(H214),
 C218(H218), C220(H220), C222(H222), C226(H226), C228(H228), C230(H230),
 C302(H302), C304(H304), C306(H306)
6.c Fitted hexagon refined as free rotating group:
 C901(C900,C905,C904,C903,C902), C201(C206,C205,C204,C203,C202), C209(C314,
 C313,C312,C311,C310)
6.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C),
 C55(H55A,H55B,H55C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.74737(2) 0.14420(2) 0.69110(2) 0.02329(8) Uani 1 1 d . . . . .
F8 F 0.7697(3) 0.02137(17) 0.7950(2) 0.0602(12) Uani 1 1 d . U . . .
O18 O 0.5002(3) 0.0162(3) 0.6096(3) 0.0664(16) Uani 1 1 d . . . . .
O21 O 0.6137(4) -0.0653(2) 0.5603(3) 0.0702(17) Uani 1 1 d . . . . .
O33 O 1.0007(2) 0.2489(2) 0.8922(3) 0.0536(13) Uani 1 1 d . . . . .
O36 O 0.8817(3) 0.35863(19) 0.7911(3) 0.0485(12) Uani 1 1 d . . . . .
O48 O 0.6433(2) 0.19487(18) 0.3721(2) 0.0328(9) Uani 1 1 d . . . . .
O51 O 0.8228(2) 0.1793(2) 0.4458(2) 0.0387(10) Uani 1 1 d . . . . .
N12 N 0.6018(3) 0.0741(2) 0.6466(3) 0.0413(13) Uani 1 1 d . . . . .
N15 N 0.6729(3) 0.0236(2) 0.6141(3) 0.0450(14) Uani 1 1 d . . . . .
N27 N 0.8968(2) 0.1993(2) 0.8089(3) 0.0276(10) Uani 1 1 d . . . . .
N30 N 0.8219(2) 0.26895(19) 0.7477(2) 0.0231(10) Uani 1 1 d . . . . .
N42 N 0.6836(2) 0.17439(19) 0.5051(2) 0.0230(10) Uani 1 1 d . . . . .
N45 N 0.7963(2) 0.1636(2) 0.5518(3) 0.0264(10) Uani 1 1 d . . . . .
C2 C 0.7496(3) 0.1263(2) 0.8002(3) 0.0266(12) Uani 1 1 d . . . . .
C3 C 0.7401(3) 0.1711(3) 0.8488(3) 0.0296(13) Uani 1 1 d . . . . .
H3 H 0.7327 0.2117 0.8303 0.036 Uiso 1 1 calc R . . . .
C4 C 0.7410(3) 0.1591(3) 0.9215(3) 0.0349(14) Uani 1 1 d . . . . .
H4 H 0.7347 0.1911 0.9516 0.042 Uiso 1 1 calc R . . . .
C5 C 0.7512(4) 0.1001(3) 0.9508(3) 0.0382(15) Uani 1 1 d . . . . .
H5 H 0.7506 0.0913 1.0001 0.046 Uiso 1 1 calc R . . . .
C6 C 0.7619(4) 0.0553(3) 0.9072(4) 0.0414(16) Uani 1 1 d . . . . .
H6 H 0.7704 0.0150 0.9266 0.050 Uiso 1 1 calc R . . . .
C7 C 0.7605(4) 0.0690(3) 0.8356(4) 0.0383(15) Uani 1 1 d . . . . .
C11 C 0.6690(3) 0.0775(3) 0.6474(3) 0.0358(14) Uani 1 1 d . . . . .
C13 C 0.5661(4) 0.0210(3) 0.6118(4) 0.0523(19) Uani 1 1 d . . . . .
C14 C 0.6106(5) -0.0105(3) 0.5939(4) 0.053(2) Uani 1 1 d . . . . .
C16 C 0.5591(4) 0.1025(3) 0.6853(4) 0.0469(18) Uani 1 1 d . . . . .
C17 C 0.4847(4) 0.0768(4) 0.6272(5) 0.058(2) Uani 1 1 d . . . . .
H17A H 0.4516 0.0757 0.6524 0.070 Uiso 1 1 calc R . . . .
H17B H 0.4626 0.1015 0.5782 0.070 Uiso 1 1 calc R . . . .
C19 C 0.7223(4) -0.0090(3) 0.5901(4) 0.0480(18) Uani 1 1 d . . . . .
C20 C 0.6888(5) -0.0736(3) 0.5838(5) 0.064(2) Uani 1 1 d . . . . .
H20A H 0.6961 -0.0982 0.5439 0.077 Uiso 1 1 calc R . . . .
H20B H 0.7119 -0.0946 0.6357 0.077 Uiso 1 1 calc R . . . .
C22 C 0.5816(4) 0.0735(4) 0.7670(4) 0.062(2) Uani 1 1 d . . . . .
H22A H 0.5879 0.0298 0.7633 0.093 Uiso 1 1 calc GR . . . .
H22B H 0.5443 0.0807 0.7846 0.093 Uiso 1 1 calc GR . . . .
H22C H 0.6271 0.0913 0.8053 0.093 Uiso 1 1 calc GR . . . .
C23 C 0.5570(4) 0.1702(3) 0.6889(4) 0.0493(18) Uani 1 1 d . . . . .
H23A H 0.6058 0.1857 0.7203 0.074 Uiso 1 1 calc GR . . . .
H23B H 0.5263 0.1824 0.7138 0.074 Uiso 1 1 calc GR . . . .
H23C H 0.5375 0.1868 0.6349 0.074 Uiso 1 1 calc GR . . . .
C24 C 0.7997(5) -0.0087(4) 0.6513(5) 0.064(2) Uani 1 1 d . . . . .
H24A H 0.8030 -0.0231 0.7022 0.096 Uiso 1 1 calc GR . . . .
H24B H 0.8187 0.0325 0.6577 0.096 Uiso 1 1 calc GR . . . .
H24C H 0.8278 -0.0353 0.6339 0.096 Uiso 1 1 calc GR . . . .
C25 C 0.7127(5) 0.0120(3) 0.5084(4) 0.059(2) Uani 1 1 d . . . . .
H25A H 0.7407 -0.0142 0.4904 0.088 Uiso 1 1 calc GR . . . .
H25B H 0.7296 0.0538 0.5119 0.088 Uiso 1 1 calc GR . . . .
H25C H 0.6617 0.0098 0.4704 0.088 Uiso 1 1 calc GR . . . .
C26 C 0.8261(3) 0.2075(2) 0.7518(3) 0.0221(11) Uani 1 1 d . . . . .
C28 C 0.9319(3) 0.2546(3) 0.8348(4) 0.0361(14) Uani 1 1 d . . . . .
C29 C 0.8857(3) 0.2975(3) 0.7970(3) 0.0327(14) Uani 1 1 d . . . . .
C31 C 0.9416(3) 0.1537(3) 0.8715(4) 0.0382(15) Uani 1 1 d . . . . .
C32 C 1.0140(4) 0.1849(4) 0.8935(4) 0.055(2) Uani 1 1 d . . . . .
H32A H 1.0498 0.1722 0.9471 0.066 Uiso 1 1 calc R . . . .
H32B H 1.0325 0.1745 0.8547 0.066 Uiso 1 1 calc R . . . .
C34 C 0.7667(3) 0.3154(2) 0.7040(3) 0.0291(13) Uani 1 1 d . . . . .
C35 C 0.8051(4) 0.3709(3) 0.7549(4) 0.0472(18) Uani 1 1 d . . . . .
H35A H 0.7942 0.4075 0.7212 0.057 Uiso 1 1 calc R . . . .
H35B H 0.7887 0.3778 0.7964 0.057 Uiso 1 1 calc R . . . .
C37 C 0.9228(3) 0.1571(3) 0.9406(4) 0.0419(16) Uani 1 1 d . . . . .
H37A H 0.9171 0.1995 0.9519 0.063 Uiso 1 1 calc GR . . . .
H37B H 0.9614 0.1386 0.9876 0.063 Uiso 1 1 calc GR . . . .
H37C H 0.8776 0.1354 0.9271 0.063 Uiso 1 1 calc GR . . . .
C38 C 0.9398(4) 0.0895(3) 0.8433(4) 0.0521(19) Uani 1 1 d . . . . .
H38A H 0.8898 0.0756 0.8161 0.078 Uiso 1 1 calc GR . . . .
H38B H 0.9669 0.0633 0.8891 0.078 Uiso 1 1 calc GR . . . .
H38C H 0.9617 0.0879 0.8066 0.078 Uiso 1 1 calc GR . . . .
C39 C 0.6965(3) 0.3032(3) 0.7084(4) 0.0423(16) Uani 1 1 d . . . . .
H39A H 0.7053 0.3024 0.7642 0.063 Uiso 1 1 calc GR . . . .
H39B H 0.6771 0.2641 0.6836 0.063 Uiso 1 1 calc GR . . . .
H39C H 0.6619 0.3353 0.6802 0.063 Uiso 1 1 calc GR . . . .
C40 C 0.7564(3) 0.3213(3) 0.6191(3) 0.0344(14) Uani 1 1 d . . . . .
H40A H 0.7197 0.3520 0.5913 0.052 Uiso 1 1 calc GR . . . .
H40B H 0.7409 0.2823 0.5919 0.052 Uiso 1 1 calc GR . . . .
H40C H 0.8020 0.3333 0.6193 0.052 Uiso 1 1 calc GR . . . .
C41 C 0.7429(3) 0.1627(2) 0.5765(3) 0.0252(12) Uani 1 1 d . . . . .
C43 C 0.7003(3) 0.1821(2) 0.4424(3) 0.0261(12) Uani 1 1 d . . . . .
C44 C 0.7708(3) 0.1751(3) 0.4713(3) 0.0299(13) Uani 1 1 d . . . . .
C46 C 0.6035(3) 0.1804(3) 0.4730(3) 0.0313(13) Uani 1 1 d . . . . .
C47 C 0.5892(3) 0.2157(3) 0.3963(3) 0.0335(14) Uani 1 1 d . . . . .
H47A H 0.5401 0.2071 0.3542 0.040 Uiso 1 1 calc R . . . .
H47B H 0.5938 0.2597 0.4067 0.040 Uiso 1 1 calc R . . . .
C49 C 0.8770(3) 0.1685(3) 0.5866(4) 0.0352(14) Uani 1 1 d . . . . .
C50 C 0.8857(3) 0.1540(3) 0.5115(4) 0.0395(15) Uani 1 1 d . . . . .
H50A H 0.9303 0.1725 0.5144 0.047 Uiso 1 1 calc R . . . .
H50B H 0.8880 0.1097 0.5051 0.047 Uiso 1 1 calc R . . . .
C52 C 0.5669(3) 0.1191(3) 0.4512(4) 0.0421(16) Uani 1 1 d . . . . .
H52A H 0.5146 0.1244 0.4285 0.063 Uiso 1 1 calc GR . . . .
H52B H 0.5833 0.0939 0.4990 0.063 Uiso 1 1 calc GR . . . .
H52C H 0.5793 0.0994 0.4121 0.063 Uiso 1 1 calc GR . . . .
C53 C 0.5826(3) 0.2166(3) 0.5270(4) 0.0456(17) Uani 1 1 d . . . . .
H53A H 0.6054 0.2565 0.5357 0.068 Uiso 1 1 calc GR . . . .
H53B H 0.5987 0.1956 0.5780 0.068 Uiso 1 1 calc GR . . . .
H53C H 0.5302 0.2213 0.5025 0.068 Uiso 1 1 calc GR . . . .
C54 C 0.9169(4) 0.1236(3) 0.6522(4) 0.0485(18) Uani 1 1 d . . . . .
H54A H 0.9039 0.1299 0.6959 0.073 Uiso 1 1 calc GR . . . .
H54B H 0.9689 0.1293 0.6717 0.073 Uiso 1 1 calc GR . . . .
H54C H 0.9038 0.0824 0.6316 0.073 Uiso 1 1 calc GR . . . .
C55 C 0.8996(3) 0.2333(3) 0.6131(4) 0.0383(15) Uani 1 1 d . . . . .
H55A H 0.8908 0.2425 0.6591 0.057 Uiso 1 1 calc GR . . . .
H55B H 0.8715 0.2610 0.5694 0.057 Uiso 1 1 calc GR . . . .
H55C H 0.9509 0.2381 0.6277 0.057 Uiso 1 1 calc GR . . . .
F91 F 0.3798(8) 0.2917(6) 0.0953(8) 0.178(6) Uani 0.5 1 d . U P A 1
F92 F 0.2070(8) 0.3924(7) 0.1399(10) 0.177(9) Uani 0.25 1 d . U P A 3
F93 F 0.3453(9) 0.3690(7) 0.1793(9) 0.186(10) Uani 0.25 1 d . U P B 2
C901 C 0.2955(4) 0.3426(3) 0.1201(4) 0.141(4) Uani 1 1 d . U . . .
H901 H 0.3322 0.3626 0.1642 0.169 Uiso 0.75 1 calc R . P B 4
C900 C 0.3136(4) 0.3014(3) 0.0761(4) 0.115(3) Uani 1 1 d G U . A .
H900 H 0.3628 0.2932 0.0901 0.138 Uiso 0.5 1 calc R . P C 4
C905 C 0.2599(5) 0.2721(3) 0.0115(5) 0.113(3) Uani 1 1 d G U . A .
H905 H 0.2723 0.2439 -0.0186 0.136 Uiso 1 1 calc R . . . .
C904 C 0.1879(4) 0.2840(4) -0.0090(5) 0.128(4) Uani 1 1 d G U . A .
H904 H 0.1512 0.2640 -0.0532 0.154 Uiso 1 1 calc R . . . .
C903 C 0.1697(4) 0.3252(4) 0.0350(6) 0.152(4) Uani 1 1 d G U . A .
H903 H 0.1206 0.3334 0.0210 0.182 Uiso 1 1 calc R . . . .
C902 C 0.2235(5) 0.3545(4) 0.0996(5) 0.154(4) Uani 1 1 d G U . A .
H902 H 0.2111 0.3827 0.1297 0.185 Uiso 0.75 1 calc R . P D 4
F1 F 0.5674(3) 0.6129(4) 0.2475(3) 0.070(2) Uani 0.675(7) 1 d . U P E 1
F1A F 0.5353(7) 0.6523(7) 0.3653(8) 0.066(4) Uani 0.325(7) 1 d . U P E 2
F2 F 0.5460(4) 0.6624(3) 0.3303(5) 0.094(3) Uani 0.675(7) 1 d . U P E 1
F2A F 0.5474(7) 0.6065(6) 0.2737(8) 0.101(5) Uani 0.325(7) 1 d . U P E 2
F3 F 0.5376(3) 0.5672(3) 0.3263(3) 0.064(2) Uani 0.675(7) 1 d . U P E 1
F3A F 0.5752(6) 0.6983(5) 0.2954(7) 0.076(4) Uani 0.325(7) 1 d . U P E 2
F4 F 0.8161(5) 0.6086(6) 0.3143(4) 0.052(3) Uani 0.675(7) 1 d . U P E 1
F4A F 0.8144(11) 0.6083(11) 0.3171(8) 0.058(6) Uani 0.325(7) 1 d . U P E 2
F5 F 0.8752(4) 0.6637(4) 0.4165(5) 0.070(3) Uani 0.675(7) 1 d . U P E 1
F5A F 0.8541(8) 0.6829(6) 0.3975(10) 0.047(4) Uani 0.325(7) 1 d . U P E 2
F6 F 0.8880(4) 0.5680(4) 0.4249(6) 0.068(3) Uani 0.675(7) 1 d . U P E 1
F6A F 0.8915(8) 0.5938(6) 0.4381(10) 0.045(3) Uani 0.325(7) 1 d . U P E 2
F7 F 0.5907(5) 0.7775(5) 0.5556(5) 0.089(4) Uani 0.408(7) 1 d . U P F 1
F7A F 0.6274(4) 0.7612(4) 0.7453(5) 0.091(3) Uani 0.592(7) 1 d . U P F 2
F8A F 0.5660(4) 0.7107(5) 0.6436(7) 0.106(4) Uani 0.592(7) 1 d . U P F 2
F8B F 0.6268(5) 0.8104(4) 0.6714(7) 0.057(3) Uani 0.408(7) 1 d . U P F 1
F9 F 0.5733(7) 0.7273(6) 0.6386(9) 0.083(4) Uani 0.408(7) 1 d . U P F 1
F9A F 0.6012(5) 0.7970(4) 0.6333(6) 0.094(3) Uani 0.592(7) 1 d . U P F 2
F10 F 0.9088(7) 0.7810(5) 0.8041(6) 0.050(3) Uani 0.408(7) 1 d . U P F 1
F10A F 0.9183(5) 0.7570(5) 0.8287(5) 0.073(3) Uani 0.592(7) 1 d . U P F 2
F11 F 0.8588(7) 0.8338(4) 0.6994(7) 0.056(3) Uani 0.408(7) 1 d . U P F 1
F11A F 0.8782(5) 0.8232(3) 0.7378(6) 0.079(3) Uani 0.592(7) 1 d . U P F 2
F12 F 0.9242(7) 0.7594(7) 0.7023(9) 0.059(4) Uani 0.408(7) 1 d . U P F 1
F12A F 0.9348(4) 0.7457(5) 0.7266(6) 0.056(3) Uani 0.592(7) 1 d . U P F 2
F13 F 0.9580(2) 0.5688(2) 0.9088(2) 0.0639(12) Uani 1 1 d . U . . .
F14 F 0.9095(3) 0.4837(2) 0.9065(2) 0.0820(16) Uani 1 1 d . U . . .
F15 F 1.0185(3) 0.4898(3) 0.9215(2) 0.0891(17) Uani 1 1 d . U . . .
F16 F 1.0354(3) 0.4285(5) 0.6832(4) 0.058(2) Uani 0.70(2) 1 d . U P G 1
F16A F 0.9160(8) 0.3842(7) 0.5986(12) 0.049(4) Uani 0.30(2) 1 d . U P G 2
F17 F 0.9529(5) 0.4509(3) 0.5689(4) 0.0434(19) Uani 0.70(2) 1 d . U P G 1
F17A F 1.0215(9) 0.4005(10) 0.6917(7) 0.089(6) Uani 0.30(2) 1 d . U P G 2
F18 F 0.9410(6) 0.3728(2) 0.6300(7) 0.067(2) Uani 0.70(2) 1 d . U P G 1
F18A F 0.9785(12) 0.4572(6) 0.5881(11) 0.057(5) Uani 0.30(2) 1 d . U P G 2
F19 F 0.5970(5) 0.5126(4) 0.7812(5) 0.087(3) Uani 0.689(10) 1 d . U P H 1
F19A F 0.6932(8) 0.4436(7) 0.8243(5) 0.071(4) Uani 0.311(10) 1 d . U P H 2
F20 F 0.7044(3) 0.4802(5) 0.8310(3) 0.082(3) Uani 0.689(10) 1 d . U P H 1
F20A F 0.5804(6) 0.4528(9) 0.7695(7) 0.086(4) Uani 0.311(10) 1 d . U P H 2
F21 F 0.6180(4) 0.4198(3) 0.7819(4) 0.069(2) Uani 0.689(10) 1 d . U P H 1
F21A F 0.6464(10) 0.5292(4) 0.8063(7) 0.070(4) Uani 0.311(10) 1 d . U P H 2
F22 F 0.5134(8) 0.3724(6) 0.5068(7) 0.075(3) Uani 0.60(3) 1 d . U P I 1
F22A F 0.5331(10) 0.4435(5) 0.4196(4) 0.053(4) Uani 0.40(3) 1 d . U P I 2
F23 F 0.5074(7) 0.4434(4) 0.4276(5) 0.079(4) Uani 0.60(3) 1 d . U P I 1
F23A F 0.5813(7) 0.3626(5) 0.4784(8) 0.051(4) Uani 0.40(3) 1 d . U P I 2
F24 F 0.5898(4) 0.3778(5) 0.4616(6) 0.042(2) Uani 0.60(3) 1 d . U P I 1
F24A F 0.4897(6) 0.3987(9) 0.4870(9) 0.061(4) Uani 0.40(3) 1 d . U P I 2
C201 C 0.7397(3) 0.58919(18) 0.5173(2) 0.0259(11) Uani 1 1 d . U . . .
C206 C 0.7954(2) 0.59474(19) 0.4956(3) 0.0236(19) Uani 0.675(7) 1 d G U P E 1
H206 H 0.8440 0.5906 0.5345 0.028 Uiso 0.675(7) 1 calc R . P E 1
C205 C 0.7802(3) 0.6064(2) 0.4169(4) 0.0283(17) Uani 0.675(7) 1 d G U P E 1
C204 C 0.7091(3) 0.6125(2) 0.3599(3) 0.0296(18) Uani 0.675(7) 1 d G U P E 1
H204 H 0.6987 0.6205 0.3062 0.036 Uiso 0.675(7) 1 calc R . P E 1
C203 C 0.6534(2) 0.6070(2) 0.3816(3) 0.0343(18) Uani 0.675(7) 1 d G U P E 1
C202 C 0.6687(2) 0.59530(19) 0.4603(3) 0.0323(19) Uani 0.675(7) 1 d G U P E 1
H202 H 0.6306 0.5915 0.4751 0.039 Uiso 0.675(7) 1 calc R . P E 1
C207 C 0.5772(5) 0.6129(3) 0.3223(5) 0.051(2) Uani 0.675(7) 1 d . U P E 1
C208 C 0.8392(5) 0.6120(3) 0.3928(4) 0.044(2) Uani 0.675(7) 1 d . U P E 1
C209 C 0.7536(3) 0.63910(19) 0.6490(3) 0.0289(11) Uani 1 1 d . U . . .
C314 C 0.8166(2) 0.6729(3) 0.6822(3) 0.034(2) Uani 0.592(7) 1 d G U P F 2
H314 H 0.8598 0.6570 0.6841 0.041 Uiso 0.592(7) 1 calc R . P F 2
C313 C 0.8163(3) 0.7302(3) 0.7127(3) 0.036(2) Uani 0.592(7) 1 d G U P F 2
C312 C 0.7529(4) 0.7535(2) 0.7100(4) 0.033(2) Uani 0.592(7) 1 d G U P F 2
H312 H 0.7527 0.7926 0.7308 0.039 Uiso 0.592(7) 1 calc R . P F 2
C311 C 0.6899(3) 0.7197(3) 0.6768(3) 0.035(2) Uani 0.592(7) 1 d G U P F 2
C310 C 0.6902(2) 0.6625(2) 0.6463(3) 0.033(2) Uani 0.592(7) 1 d G U P F 2
H310 H 0.6472 0.6393 0.6236 0.039 Uiso 0.592(7) 1 calc R . P F 2
C210 C 0.6937(9) 0.6695(8) 0.6359(5) 0.040(3) Uani 0.408(7) 1 d . U P F 1
H210 H 0.6494 0.6481 0.6150 0.048 Uiso 0.408(7) 1 calc R . P F 1
C211 C 0.6929(6) 0.7297(6) 0.6511(5) 0.037(3) Uani 0.408(7) 1 d . U P F 1
C212 C 0.7512(9) 0.7654(7) 0.6817(6) 0.034(3) Uani 0.408(7) 1 d . U P F 1
H212 H 0.7494 0.8071 0.6929 0.041 Uiso 0.408(7) 1 calc R . P F 1
C213 C 0.8103(7) 0.7373(6) 0.6947(6) 0.035(2) Uani 0.408(7) 1 d . U P F 1
C214 C 0.8124(9) 0.6764(8) 0.6785(5) 0.033(3) Uani 0.408(7) 1 d . U P F 1
H214 H 0.8577 0.6594 0.6886 0.040 Uiso 0.408(7) 1 calc R . P F 1
C215 C 0.6222(7) 0.7603(5) 0.6323(6) 0.057(3) Uani 0.408(7) 1 d . U P F 1
C216 C 0.8754(7) 0.7772(5) 0.7260(6) 0.045(3) Uani 0.408(7) 1 d . U P F 1
C217 C 0.8317(3) 0.5378(2) 0.6628(3) 0.0211(11) Uani 1 1 d . . . . .
C218 C 0.8647(3) 0.5416(3) 0.7463(3) 0.0292(13) Uani 1 1 d . . . . .
H218 H 0.8442 0.5678 0.7709 0.035 Uiso 1 1 calc R . . . .
C219 C 0.9258(3) 0.5089(3) 0.7946(3) 0.0326(14) Uani 1 1 d . . . . .
C220 C 0.9587(3) 0.4719(3) 0.7614(3) 0.0312(13) Uani 1 1 d . . . . .
H220 H 1.0008 0.4498 0.7939 0.037 Uiso 1 1 calc R . . . .
C221 C 0.9286(3) 0.4680(2) 0.6794(3) 0.0278(12) Uani 1 1 d . . . . .
C222 C 0.8657(3) 0.4988(2) 0.6319(3) 0.0245(12) Uani 1 1 d . . . . .
H222 H 0.8450 0.4930 0.5760 0.029 Uiso 1 1 calc R . . . .
C223 C 0.9525(4) 0.5120(3) 0.8819(4) 0.0450(17) Uani 1 1 d . . . . .
C224 C 0.9635(3) 0.4287(2) 0.6401(3) 0.0488(17) Uani 1 1 d . U . . .
C225 C 0.6940(3) 0.5265(2) 0.6129(3) 0.0236(11) Uani 1 1 d . . . . .
C226 C 0.6873(3) 0.5207(3) 0.6841(3) 0.0312(13) Uani 1 1 d . . . . .
H226 H 0.7160 0.5456 0.7281 0.037 Uiso 1 1 calc R . . . .
C227 C 0.6402(3) 0.4797(3) 0.6923(4) 0.0349(14) Uani 1 1 d . . . . .
C228 C 0.5953(3) 0.4444(3) 0.6291(4) 0.0350(14) Uani 1 1 d . . . . .
H228 H 0.5621 0.4172 0.6343 0.042 Uiso 1 1 calc R . . . .
C229 C 0.5998(3) 0.4494(2) 0.5584(3) 0.0303(13) Uani 1 1 d . . . . .
C230 C 0.6496(3) 0.4887(2) 0.5513(3) 0.0279(12) Uani 1 1 d . . . . .
H230 H 0.6533 0.4896 0.5026 0.033 Uiso 1 1 calc R . . . .
C231 C 0.6397(3) 0.4748(2) 0.7710(4) 0.0573(19) Uani 1 1 d . U . . .
C232 C 0.5522(3) 0.4123(2) 0.4881(4) 0.0402(15) Uani 1 1 d . U . . .
C302 C 0.6691(11) 0.6071(4) 0.4604(12) 0.032(3) Uani 0.325(7) 1 d . U P E 2
H302 H 0.6310 0.6033 0.4751 0.039 Uiso 0.325(7) 1 calc R . P E 2
C303 C 0.6531(6) 0.6286(4) 0.3878(8) 0.035(2) Uani 0.325(7) 1 d . U P E 2
C304 C 0.7058(11) 0.6347(5) 0.3629(12) 0.030(3) Uani 0.325(7) 1 d . U P E 2
H304 H 0.6953 0.6498 0.3116 0.036 Uiso 0.325(7) 1 calc R . P E 2
C305 C 0.7734(9) 0.6181(5) 0.4148(11) 0.029(2) Uani 0.325(7) 1 d . U P E 2
C306 C 0.7881(11) 0.5967(5) 0.4902(12) 0.025(3) Uani 0.325(7) 1 d . U P E 2
H306 H 0.8366 0.5867 0.5248 0.030 Uiso 0.325(7) 1 calc R . P E 2
C307 C 0.5789(7) 0.6464(5) 0.3316(8) 0.051(3) Uani 0.325(7) 1 d . U P E 2
C308 C 0.8329(8) 0.6250(6) 0.3917(8) 0.041(3) Uani 0.325(7) 1 d . U P E 2
C315 C 0.6219(5) 0.7463(4) 0.6749(5) 0.053(3) Uani 0.592(7) 1 d . U P F 2
C316 C 0.8861(5) 0.7643(4) 0.7491(5) 0.048(2) Uani 0.592(7) 1 d . U P F 2
B200 B 0.7548(3) 0.5723(3) 0.6094(4) 0.0237(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C2 2.066(5) . ?
Ir1 C11 2.075(6) . ?
Ir1 C26 2.067(5) . ?
Ir1 C41 2.151(6) . ?
F8 C7 1.362(7) . ?
O18 C13 1.352(9) . ?
O18 C17 1.450(10) . ?
O21 C14 1.382(9) . ?
O21 C20 1.429(10) . ?
O33 C28 1.358(7) . ?
O33 C32 1.440(9) . ?
O36 C29 1.356(7) . ?
O36 C35 1.447(9) . ?
O48 C43 1.354(6) . ?
O48 C47 1.458(7) . ?
O51 C44 1.362(7) . ?
O51 C50 1.451(7) . ?
N12 C11 1.390(8) . ?
N12 C13 1.386(8) . ?
N12 C16 1.508(9) . ?
N15 C11 1.364(8) . ?
N15 C14 1.395(9) . ?
N15 C19 1.477(9) . ?
N27 C26 1.390(7) . ?
N27 C28 1.396(8) . ?
N27 C31 1.514(7) . ?
N30 C26 1.362(7) . ?
N30 C29 1.384(7) . ?
N30 C34 1.485(7) . ?
N42 C41 1.383(7) . ?
N42 C43 1.376(7) . ?
N42 C46 1.499(7) . ?
N45 C41 1.377(7) . ?
N45 C44 1.385(7) . ?
N45 C49 1.504(7) . ?
C2 C3 1.419(8) . ?
C2 C7 1.403(8) . ?
C3 C4 1.382(8) . ?
C4 C5 1.395(8) . ?
C5 C6 1.365(9) . ?
C6 C7 1.365(8) . ?
C13 C14 1.312(11) . ?
C16 C17 1.548(9) . ?
C16 C22 1.532(9) . ?
C16 C23 1.501(10) . ?
C19 C20 1.571(10) . ?
C19 C24 1.501(11) . ?
C19 C25 1.529(9) . ?
C28 C29 1.311(9) . ?
C31 C32 1.533(9) . ?
C31 C37 1.513(9) . ?
C31 C38 1.511(9) . ?
C34 C35 1.543(8) . ?
C34 C39 1.517(8) . ?
C34 C40 1.516(8) . ?
C43 C44 1.323(8) . ?
C46 C47 1.546(8) . ?
C46 C52 1.518(8) . ?
C46 C53 1.498(8) . ?
C49 C50 1.533(8) . ?
C49 C54 1.511(8) . ?
C49 C55 1.522(9) . ?
F91 C900 1.272(15) . ?
F92 C902 1.274(15) . ?
F93 C901 1.275(15) . ?
C901 C900 1.3900 . ?
C901 C902 1.3900 . ?
C900 C905 1.3900 . ?
C905 C904 1.3900 . ?
C904 C903 1.3900 . ?
C903 C902 1.3900 . ?
F1 C207 1.325(7) . ?
F1A C307 1.321(8) . ?
F2 C207 1.315(7) . ?
F2A C307 1.325(8) . ?
F3 C207 1.326(7) . ?
F3A C307 1.318(8) . ?
F4 C208 1.334(7) . ?
F4A C308 1.330(7) . ?
F5 C208 1.329(6) . ?
F5A C308 1.341(7) . ?
F6 C208 1.339(7) . ?
F6A C308 1.333(8) . ?
F7 C215 1.345(8) . ?
F7A C315 1.316(7) . ?
F8A C315 1.306(8) . ?
F8B C215 1.311(8) . ?
F9 C215 1.297(8) . ?
F9A C315 1.324(7) . ?
F10 C216 1.319(7) . ?
F10A C316 1.348(7) . ?
F11 C216 1.336(7) . ?
F11A C316 1.319(7) . ?
F12 C216 1.333(8) . ?
F12A C316 1.320(7) . ?
F13 C223 1.340(8) . ?
F14 C223 1.329(8) . ?
F15 C223 1.328(8) . ?
F16 C224 1.345(6) . ?
F16A C224 1.366(7) . ?
F17 C224 1.348(6) . ?
F17A C224 1.318(7) . ?
F18 C224 1.304(6) . ?
F18A C224 1.312(7) . ?
F19 C231 1.292(6) . ?
F19A C231 1.313(7) . ?
F20 C231 1.320(6) . ?
F20A C231 1.310(7) . ?
F21 C231 1.343(6) . ?
F21A C231 1.352(7) . ?
F22 C232 1.342(6) . ?
F22A C232 1.354(7) . ?
F23 C232 1.299(6) . ?
F23A C232 1.304(7) . ?
F24 C232 1.334(6) . ?
F24A C232 1.322(6) . ?
C201 C206 1.3900 . ?
C201 C202 1.3900 . ?
C201 C302 1.43(2) . ?
C201 C306 1.32(2) . ?
C201 B200 1.657(7) . ?
C206 C205 1.3900 . ?
C205 C204 1.3900 . ?
C205 C208 1.487(9) . ?
C204 C203 1.3900 . ?
C203 C202 1.3900 . ?
C203 C207 1.480(10) . ?
C209 C314 1.3900 . ?
C209 C310 1.3900 . ?
C209 C210 1.335(19) . ?
C209 C214 1.370(19) . ?
C209 B200 1.659(7) . ?
C314 C313 1.3900 . ?
C313 C312 1.3900 . ?
C313 C316 1.502(10) . ?
C312 C311 1.3900 . ?
C311 C310 1.3900 . ?
C311 C315 1.515(10) . ?
C210 C211 1.36(2) . ?
C211 C212 1.34(2) . ?
C211 C215 1.507(12) . ?
C212 C213 1.30(2) . ?
C213 C214 1.384(19) . ?
C213 C216 1.496(11) . ?
C217 C218 1.408(7) . ?
C217 C222 1.394(7) . ?
C217 B200 1.646(8) . ?
C218 C219 1.389(8) . ?
C219 C220 1.378(9) . ?
C219 C223 1.480(8) . ?
C220 C221 1.384(8) . ?
C221 C222 1.387(7) . ?
C221 C224 1.514(9) . ?
C225 C226 1.410(8) . ?
C225 C230 1.393(8) . ?
C225 B200 1.643(8) . ?
C226 C227 1.388(8) . ?
C227 C228 1.380(8) . ?
C227 C231 1.485(9) . ?
C228 C229 1.377(8) . ?
C229 C230 1.399(8) . ?
C229 C232 1.494(8) . ?
C302 C303 1.34(2) . ?
C303 C304 1.37(3) . ?
C303 C307 1.480(12) . ?
C304 C305 1.36(2) . ?
C305 C306 1.39(2) . ?
C305 C308 1.485(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Ir1 C11 85.7(2) . . ?
C2 Ir1 C26 85.3(2) . . ?
C2 Ir1 C41 178.9(2) . . ?
C11 Ir1 C41 93.5(2) . . ?
C26 Ir1 C11 171.0(2) . . ?
C26 Ir1 C41 95.5(2) . . ?
C13 O18 C17 104.1(5) . . ?
C14 O21 C20 103.7(6) . . ?
C28 O33 C32 103.3(5) . . ?
C29 O36 C35 103.9(4) . . ?
C43 O48 C47 102.8(4) . . ?
C44 O51 C50 103.2(4) . . ?
C11 N12 C16 140.6(5) . . ?
C13 N12 C11 111.9(6) . . ?
C13 N12 C16 105.9(5) . . ?
C11 N15 C14 111.2(6) . . ?
C11 N15 C19 139.0(6) . . ?
C14 N15 C19 109.8(6) . . ?
C26 N27 C28 111.3(5) . . ?
C26 N27 C31 139.4(5) . . ?
C28 N27 C31 105.5(4) . . ?
C26 N30 C29 113.5(4) . . ?
C26 N30 C34 137.4(4) . . ?
C29 N30 C34 109.1(4) . . ?
C41 N42 C46 139.1(5) . . ?
C43 N42 C41 113.5(4) . . ?
C43 N42 C46 107.4(4) . . ?
C41 N45 C44 113.3(5) . . ?
C41 N45 C49 139.4(5) . . ?
C44 N45 C49 105.9(5) . . ?
C3 C2 Ir1 123.7(4) . . ?
C7 C2 Ir1 124.9(4) . . ?
C7 C2 C3 111.4(5) . . ?
C4 C3 C2 123.9(6) . . ?
C3 C4 C5 120.1(6) . . ?
C6 C5 C4 118.6(5) . . ?
C7 C6 C5 119.4(6) . . ?
F8 C7 C2 117.8(5) . . ?
F8 C7 C6 115.6(5) . . ?
C6 C7 C2 126.6(6) . . ?
N12 C11 Ir1 130.4(4) . . ?
N15 C11 Ir1 127.5(5) . . ?
N15 C11 N12 102.1(5) . . ?
O18 C13 N12 113.7(7) . . ?
C14 C13 O18 139.8(7) . . ?
C14 C13 N12 106.4(6) . . ?
O21 C14 N15 111.9(7) . . ?
C13 C14 O21 139.8(7) . . ?
C13 C14 N15 108.3(6) . . ?
N12 C16 C17 97.0(5) . . ?
N12 C16 C22 108.9(6) . . ?
C22 C16 C17 108.5(6) . . ?
C23 C16 N12 118.2(5) . . ?
C23 C16 C17 111.0(6) . . ?
C23 C16 C22 112.0(6) . . ?
O18 C17 C16 104.3(6) . . ?
N15 C19 C20 97.1(6) . . ?
N15 C19 C24 114.5(5) . . ?
N15 C19 C25 111.1(6) . . ?
C24 C19 C20 110.3(6) . . ?
C24 C19 C25 112.7(7) . . ?
C25 C19 C20 110.1(6) . . ?
O21 C20 C19 106.9(6) . . ?
N27 C26 Ir1 129.8(4) . . ?
N30 C26 Ir1 129.0(4) . . ?
N30 C26 N27 101.1(4) . . ?
O33 C28 N27 113.4(5) . . ?
C29 C28 O33 138.9(6) . . ?
C29 C28 N27 107.6(5) . . ?
O36 C29 N30 113.2(5) . . ?
C28 C29 O36 140.3(6) . . ?
C28 C29 N30 106.5(5) . . ?
N27 C31 C32 95.7(5) . . ?
C37 C31 N27 109.3(5) . . ?
C37 C31 C32 109.9(6) . . ?
C38 C31 N27 116.3(5) . . ?
C38 C31 C32 112.7(6) . . ?
C38 C31 C37 111.8(6) . . ?
O33 C32 C31 106.3(5) . . ?
N30 C34 C35 98.6(5) . . ?
N30 C34 C39 111.7(5) . . ?
N30 C34 C40 110.8(5) . . ?
C39 C34 C35 110.6(5) . . ?
C40 C34 C35 112.1(5) . . ?
C40 C34 C39 112.4(5) . . ?
O36 C35 C34 107.3(5) . . ?
N42 C41 Ir1 129.0(4) . . ?
N45 C41 Ir1 130.9(4) . . ?
N45 C41 N42 99.9(4) . . ?
O48 C43 N42 114.7(5) . . ?
C44 C43 O48 138.7(5) . . ?
C44 C43 N42 106.6(5) . . ?
O51 C44 N45 114.6(5) . . ?
C43 C44 O51 138.6(5) . . ?
C43 C44 N45 106.6(5) . . ?
N42 C46 C47 98.0(4) . . ?
N42 C46 C52 111.1(5) . . ?
C52 C46 C47 109.5(5) . . ?
C53 C46 N42 112.1(5) . . ?
C53 C46 C47 111.5(5) . . ?
C53 C46 C52 113.6(5) . . ?
O48 C47 C46 105.9(4) . . ?
N45 C49 C50 98.5(5) . . ?
N45 C49 C54 114.1(5) . . ?
N45 C49 C55 109.3(5) . . ?
C54 C49 C50 111.5(5) . . ?
C54 C49 C55 112.0(6) . . ?
C55 C49 C50 110.6(5) . . ?
O51 C50 C49 105.8(4) . . ?
F93 C901 C900 119.5(4) . . ?
F93 C901 C902 120.5(4) . . ?
C900 C901 C902 120.0 . . ?
F91 C900 C901 118.9(4) . . ?
F91 C900 C905 121.1(4) . . ?
C905 C900 C901 120.0 . . ?
C900 C905 C904 120.0 . . ?
C903 C904 C905 120.0 . . ?
C904 C903 C902 120.0 . . ?
F92 C902 C901 119.9(4) . . ?
F92 C902 C903 120.1(4) . . ?
C903 C902 C901 120.0 . . ?
C206 C201 C202 120.0 . . ?
C206 C201 B200 121.9(4) . . ?
C202 C201 B200 118.0(4) . . ?
C302 C201 B200 119.9(10) . . ?
C306 C201 C302 112.1(14) . . ?
C306 C201 B200 127.3(10) . . ?
C201 C206 C205 120.0 . . ?
C206 C205 C208 120.5(4) . . ?
C204 C205 C206 120.0 . . ?
C204 C205 C208 119.5(4) . . ?
C205 C204 C203 120.0 . . ?
C204 C203 C207 121.3(4) . . ?
C202 C203 C204 120.0 . . ?
C202 C203 C207 118.7(4) . . ?
C203 C202 C201 120.0 . . ?
F1 C207 F3 104.7(6) . . ?
F1 C207 C203 114.1(6) . . ?
F2 C207 F1 105.6(7) . . ?
F2 C207 F3 106.3(7) . . ?
F2 C207 C203 113.7(6) . . ?
F3 C207 C203 111.8(5) . . ?
F4 C208 F6 106.6(6) . . ?
F4 C208 C205 113.0(6) . . ?
F5 C208 F4 107.0(6) . . ?
F5 C208 F6 106.0(6) . . ?
F5 C208 C205 112.7(5) . . ?
F6 C208 C205 111.2(5) . . ?
C314 C209 C310 120.0 . . ?
C314 C209 B200 118.8(4) . . ?
C310 C209 B200 121.1(4) . . ?
C210 C209 C214 111.0(12) . . ?
C210 C209 B200 124.4(9) . . ?
C214 C209 B200 122.0(8) . . ?
C313 C314 C209 120.0 . . ?
C314 C313 C312 120.0 . . ?
C314 C313 C316 117.7(5) . . ?
C312 C313 C316 122.3(5) . . ?
C313 C312 C311 120.0 . . ?
C312 C311 C315 118.7(5) . . ?
C310 C311 C312 120.0 . . ?
C310 C311 C315 121.3(5) . . ?
C311 C310 C209 120.0 . . ?
C209 C210 C211 123.4(15) . . ?
C210 C211 C215 119.3(12) . . ?
C212 C211 C210 124.9(13) . . ?
C212 C211 C215 115.7(11) . . ?
C213 C212 C211 113.3(14) . . ?
C212 C213 C214 122.9(13) . . ?
C212 C213 C216 113.7(12) . . ?
C214 C213 C216 123.3(12) . . ?
C209 C214 C213 124.4(13) . . ?
F7 C215 C211 109.7(7) . . ?
F8B C215 F7 103.8(7) . . ?
F8B C215 C211 115.3(7) . . ?
F9 C215 F7 103.3(8) . . ?
F9 C215 F8B 106.9(8) . . ?
F9 C215 C211 116.4(7) . . ?
F10 C216 F11 106.0(7) . . ?
F10 C216 F12 106.7(7) . . ?
F10 C216 C213 114.3(7) . . ?
F11 C216 C213 111.7(7) . . ?
F12 C216 F11 105.1(7) . . ?
F12 C216 C213 112.3(7) . . ?
C218 C217 B200 120.8(5) . . ?
C222 C217 C218 114.5(5) . . ?
C222 C217 B200 124.5(5) . . ?
C219 C218 C217 123.2(5) . . ?
C218 C219 C223 118.9(6) . . ?
C220 C219 C218 120.3(5) . . ?
C220 C219 C223 120.8(6) . . ?
C219 C220 C221 118.1(5) . . ?
C220 C221 C222 121.0(5) . . ?
C220 C221 C224 120.0(5) . . ?
C222 C221 C224 119.0(4) . . ?
C221 C222 C217 122.8(5) . . ?
F13 C223 C219 112.8(6) . . ?
F14 C223 F13 105.6(6) . . ?
F14 C223 F15 108.3(6) . . ?
F14 C223 C219 112.6(6) . . ?
F15 C223 F13 104.0(6) . . ?
F15 C223 C219 112.9(6) . . ?
F16 C224 F17 104.3(5) . . ?
F16 C224 C221 110.5(5) . . ?
F16A C224 C221 108.2(6) . . ?
F17 C224 C221 111.7(5) . . ?
F17A C224 F16A 105.6(6) . . ?
F17A C224 C221 113.1(6) . . ?
F18 C224 F16 108.2(5) . . ?
F18 C224 F17 108.1(5) . . ?
F18 C224 C221 113.5(5) . . ?
F18A C224 F16A 105.7(6) . . ?
F18A C224 F17A 109.5(7) . . ?
F18A C224 C221 114.1(6) . . ?
C226 C225 B200 119.7(5) . . ?
C230 C225 C226 115.3(5) . . ?
C230 C225 B200 124.9(5) . . ?
C227 C226 C225 122.3(6) . . ?
C226 C227 C231 118.2(5) . . ?
C228 C227 C226 120.9(6) . . ?
C228 C227 C231 120.9(5) . . ?
C229 C228 C227 118.3(5) . . ?
C228 C229 C230 120.7(6) . . ?
C228 C229 C232 120.4(5) . . ?
C230 C229 C232 118.9(5) . . ?
C225 C230 C229 122.4(5) . . ?
F19 C231 F20 108.6(6) . . ?
F19 C231 F21 105.4(6) . . ?
F19 C231 C227 114.0(5) . . ?
F19A C231 F21A 103.0(6) . . ?
F19A C231 C227 114.9(6) . . ?
F20 C231 F21 103.5(5) . . ?
F20 C231 C227 112.9(5) . . ?
F20A C231 F19A 106.7(7) . . ?
F20A C231 F21A 103.4(7) . . ?
F20A C231 C227 115.3(6) . . ?
F21 C231 C227 111.7(5) . . ?
F21A C231 C227 112.2(6) . . ?
F22 C232 C229 111.6(5) . . ?
F22A C232 C229 111.0(5) . . ?
F23 C232 F22 107.3(5) . . ?
F23 C232 F24 106.6(6) . . ?
F23 C232 C229 114.7(5) . . ?
F23A C232 F22A 104.8(6) . . ?
F23A C232 F24A 108.4(6) . . ?
F23A C232 C229 114.9(6) . . ?
F24 C232 F22 103.8(5) . . ?
F24 C232 C229 112.1(5) . . ?
F24A C232 F22A 103.3(6) . . ?
F24A C232 C229 113.5(5) . . ?
C303 C302 C201 124.6(18) . . ?
C302 C303 C304 120.4(15) . . ?
C302 C303 C307 122.1(14) . . ?
C304 C303 C307 117.6(13) . . ?
C305 C304 C303 117.0(16) . . ?
C304 C305 C306 120.8(16) . . ?
C304 C305 C308 119.3(15) . . ?
C306 C305 C308 119.8(13) . . ?
C201 C306 C305 125.0(17) . . ?
F1A C307 F2A 105.4(8) . . ?
F1A C307 C303 113.5(8) . . ?
F2A C307 C303 112.8(7) . . ?
F3A C307 F1A 105.3(8) . . ?
F3A C307 F2A 105.2(8) . . ?
F3A C307 C303 113.8(7) . . ?
F4A C308 F5A 106.4(7) . . ?
F4A C308 F6A 107.2(7) . . ?
F4A C308 C305 113.0(7) . . ?
F5A C308 C305 111.1(7) . . ?
F6A C308 F5A 105.7(7) . . ?
F6A C308 C305 112.9(7) . . ?
F7A C315 F9A 104.0(7) . . ?
F7A C315 C311 114.1(6) . . ?
F8A C315 F7A 105.5(7) . . ?
F8A C315 F9A 104.8(7) . . ?
F8A C315 C311 113.9(6) . . ?
F9A C315 C311 113.4(6) . . ?
F10A C316 C313 110.3(5) . . ?
F11A C316 F10A 105.1(7) . . ?
F11A C316 F12A 108.4(7) . . ?
F11A C316 C313 113.4(6) . . ?
F12A C316 F10A 104.2(6) . . ?
F12A C316 C313 114.6(6) . . ?
C201 B200 C209 103.6(4) . . ?
C217 B200 C201 115.1(4) . . ?
C217 B200 C209 110.1(4) . . ?
C225 B200 C201 112.9(4) . . ?
C225 B200 C209 111.5(4) . . ?
C225 B200 C217 104.0(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0088abc14
_database_code_depnum_ccdc_archive 'CCDC 1037611'
_audit_update_record             
;
2014-12-04 deposited with the CCDC.
2015-02-06 downloaded from the CCDC.
;

#====================================================================
# [Ir(IBioxMe4)3(H)(C6H2F3)][BArF4] (Z' = 2)
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT041_0088abc14           
; 
PROBLEM: Calc. and Reported SumFormula    Strings  Differ
RESPONSE: 
Hydride ligands could not be located reliably 
;

_vrf_PLAT068_0088abc14           
; 
PROBLEM: Reported F000 Differs from Calcd (or Missing)...
RESPONSE: 
Hydride ligands could not be located reliably 
;

_vrf_PLAT301_0088abc14           
; 
PROBLEM: Main Residue  Disorder ............ Percentage = 16 Note
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;

_vrf_PLAT605_0088abc14           
; 
PROBLEM: Structure Contains Solvent Accessible VOIDS of 170 A**3 
RESPONSE: 
Problematic solvent disorder (1,2-C6H4F2) in the solution was treated using 
the SQUEEZE algorithm.  See _platon_squeeze for details. 
;
#====================================================================

_audit_creation_date             2014-10-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-4
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C39 H50 F3 Ir N6 O6, C32 H12 B F24'
_chemical_formula_sum            'C71 H63 B F27 Ir N6 O6'
_chemical_formula_weight         1812.28
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.3353(2)
_cell_length_b                   17.5209(2)
_cell_length_c                   30.9758(4)
_cell_angle_alpha                95.9306(10)
_cell_angle_beta                 91.1596(11)
_cell_angle_gamma                106.1582(12)
_cell_volume                     7423.00(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    39407
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.1100
_cell_measurement_theta_min      3.3480
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    1.922
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            173726
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        27.878
_diffrn_reflns_theta_max         27.878
_diffrn_reflns_theta_min         3.263
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   32.00  109.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       22.2639 -178.0000    0.0000 77

#__ type_ start__ end____ width___ exp.time_
  2 omega  -10.00   98.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       22.2639   77.0000   60.0000 108

#__ type_ start__ end____ width___ exp.time_
  3 omega   35.00  111.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       22.2639  178.0000 -120.0000 76

#__ type_ start__ end____ width___ exp.time_
  4 omega -111.00  -53.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -23.3576  178.0000 -150.0000 58

#__ type_ start__ end____ width___ exp.time_
  5 omega  -57.00   29.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -23.3576   80.0000 -147.0000 86

#__ type_ start__ end____ width___ exp.time_
  6 omega -100.00  -12.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -23.3576  -77.0000   90.0000 88

#__ type_ start__ end____ width___ exp.time_
  7 omega -112.00  -87.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -23.3576 -178.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega  -33.00    2.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -23.3576  -80.0000   89.0000 35

#__ type_ start__ end____ width___ exp.time_
  9 omega  -64.00   48.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -23.3576   19.0000 -150.0000 112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction: Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0052121000
_diffrn_orient_matrix_UB_12      -0.0223429000
_diffrn_orient_matrix_UB_13      0.0172747000
_diffrn_orient_matrix_UB_21      0.0417191000
_diffrn_orient_matrix_UB_22      -0.0076617000
_diffrn_orient_matrix_UB_23      -0.0093428000
_diffrn_orient_matrix_UB_31      0.0298841000
_diffrn_orient_matrix_UB_32      0.0352380000
_diffrn_orient_matrix_UB_33      0.0120704000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                27615
_reflns_number_total             35340
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2313
_refine_ls_number_reflns         35340
_refine_ls_number_restraints     1830
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+4.1469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0957
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C20B-C24B \\sim C20B-C25B \\sim C120-C124 \\sim C120-C125 \\sim C150-C154
\\sim C150-C155 \\sim C50B-
 C54B \\sim C50B-C55B \\sim C147-C152 \\sim C147-C153 \\sim C47B-C52B \\sim
C47B-C53B
 with sigma of 0.01
 N145-C141 \\sim N45B-C141 \\sim N142-C141 \\sim N42B-C141
 with sigma of 0.01
 N145-C144 \\sim N45B-C44B \\sim N142-C143 \\sim N42B-C43B
 with sigma of 0.01
 C144-C143 \\sim C44B-C43B
 with sigma of 0.01
 O151-C144 \\sim O51B-C44B \\sim O148-C143 \\sim O48B-C43B \\sim O21B-C114
\\sim O121-C114
 with sigma of 0.01
 O148-C147 \\sim O48B-C47B \\sim O151-C150 \\sim O51B-C50B \\sim O121-C120
\\sim O21B-C20B
 with sigma of 0.01
 C147-C146 \\sim C47B-C46B \\sim C50B-C49B \\sim C150-C149 \\sim C120-C119
\\sim C20B-C119
 with sigma of 0.01
 C24B-C119 \\sim C124-C119 \\sim C25B-C119 \\sim C125-C119 \\sim C152-C146
\\sim C52B-C46B \\sim C53B-
 C46B \\sim C153-C146 \\sim C154-C149 \\sim C55B-C49B \\sim C155-C149 \\sim
C54B-C49B
 with sigma of 0.01
 N145-C149 \\sim N45B-C49B \\sim N142-C146 \\sim N42B-C46B
 with sigma of 0.01
 C208-F204 \\sim C208-F205 \\sim C208-F206 \\sim C208-F304 \\sim C208-F305
\\sim C208-F306
 with sigma of 0.01
 F204-F205 \\sim F205-F206 \\sim F206-F204 \\sim F304-F305 \\sim F305-F306
\\sim F306-F304
 with sigma of 0.01
 C205-F204 \\sim C205-F205 \\sim C205-F206 \\sim C205-F304 \\sim C205-F305
\\sim C205-F306
 with sigma of 0.01
 C223-F213 \\sim C223-F214 \\sim C223-F215 \\sim C223-F313 \\sim C223-F314
\\sim C223-F315
 with sigma of 0.01
 F213-F214 \\sim F214-F215 \\sim F215-F213 \\sim F313-F314 \\sim F314-F315
\\sim F315-F313
 with sigma of 0.01
 C219-F213 \\sim C219-F214 \\sim C219-F215 \\sim C219-F313 \\sim C219-F314
\\sim C219-F315
 with sigma of 0.01
 C407-F401 \\sim C407-F402 \\sim C407-F403 \\sim C407-F501 \\sim C407-F502
\\sim C407-F503
 with sigma of 0.01
 F401-F402 \\sim F402-F403 \\sim F403-F401 \\sim F501-F502 \\sim F502-F503
\\sim F503-F501
 with sigma of 0.01
 C403-F401 \\sim C403-F402 \\sim C403-F403 \\sim C403-F501 \\sim C403-F502
\\sim C403-F503
 with sigma of 0.01
 C415-F407 \\sim C415-F408 \\sim C415-F409 \\sim C415-F507 \\sim C415-F508
\\sim C415-F509
 with sigma of 0.01
 F407-F408 \\sim F408-F409 \\sim F409-F407 \\sim F507-F508 \\sim F508-F509
\\sim F509-F507
 with sigma of 0.01
 C411-F407 \\sim C411-F408 \\sim C411-F409 \\sim C411-F507 \\sim C411-F508
\\sim C411-F509
 with sigma of 0.01
 C416-F410 \\sim C416-F411 \\sim C416-F412 \\sim C416-F510 \\sim C416-F511
\\sim C416-F512
 with sigma of 0.01
 F410-F411 \\sim F411-F412 \\sim F412-F410 \\sim F510-F511 \\sim F511-F512
\\sim F512-F510
 with sigma of 0.01
 C413-F410 \\sim C413-F411 \\sim C413-F412 \\sim C413-F510 \\sim C413-F511
\\sim C413-F512
 with sigma of 0.01
 C423-F413 \\sim C423-F414 \\sim C423-F415 \\sim C423-F513 \\sim C423-F514
\\sim C423-F515
 with sigma of 0.01
 F413-F414 \\sim F414-F415 \\sim F415-F413 \\sim F513-F514 \\sim F514-F515
\\sim F515-F513
 with sigma of 0.01
 C419-F413 \\sim C419-F414 \\sim C419-F415 \\sim C419-F513 \\sim C419-F514
\\sim C419-F515
 with sigma of 0.01
3. Restrained planarity
 C144, N145, C149, C143, N142, C141, C146
 with sigma of 0.01
 C141, N45B, C44B, C43B, N42B, C46B, C49B
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C141 \\sim C146 \\sim C49B \\sim C44B \\sim C144 \\sim O48B \\sim O148 \\sim
O151 \\sim O51B \\sim C150 \\sim C50B \\sim N45B \\sim N42B \\sim N145 \\sim
N142 \\sim C47B \\sim C147 \\sim C43B \\sim C143 \\sim C149 \\sim C46B \\sim
C152 \\sim C153 \\sim C155 \\sim C55B \\sim C154 \\sim C54B \\sim C52B \\sim
C53B \\sim C25B \\sim C119 \\sim C114 \\sim C20B \\sim O21B \\sim C24B \\sim
O121 \\sim C120 \\sim C125 \\sim C124 \\sim F8 \\sim F9 \\sim F10 \\sim F108
\\sim F109 \\sim F110 \\sim F201 \\sim F202 \\sim F203 \\sim F204 \\sim F205
\\sim F206 \\sim F207 \\sim F208 \\sim F209 \\sim F210 \\sim F211 \\sim F212
\\sim F213 \\sim F214 \\sim F215 \\sim F216 \\sim F217 \\sim F218 \\sim F219
\\sim F220 \\sim F221 \\sim F222 \\sim F223 \\sim F224 \\sim F304 \\sim F305
\\sim F306 \\sim F313 \\sim F314 \\sim F315 \\sim F401 \\sim F402 \\sim F403
\\sim F404 \\sim F405 \\sim F406 \\sim F407 \\sim F408 \\sim F409 \\sim F410
\\sim F411 \\sim F412 \\sim F413 \\sim F414 \\sim F415 \\sim F416 \\sim F417
\\sim F418 \\sim F419 \\sim F420 \\sim F421 \\sim F422 \\sim F423 \\sim F424
\\sim F501 \\sim F502 \\sim F503 \\sim F507 \\sim F508 \\sim F509 \\sim F510
\\sim F511 \\sim F512 \\sim F513 \\sim F514 \\sim F515: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C141) \\sim Ueq, Uanis(C146) \\sim Ueq, Uanis(C49B) \\sim Ueq,
Uanis(C44B) \\sim Ueq, Uanis(C144) \\sim Ueq, Uanis(O48B) \\sim Ueq,
Uanis(O148) \\sim Ueq, Uanis(O151) \\sim Ueq, Uanis(O51B) \\sim Ueq,
Uanis(C150) \\sim Ueq, Uanis(C50B) \\sim Ueq, Uanis(N45B) \\sim Ueq,
Uanis(N42B) \\sim Ueq, Uanis(N145) \\sim Ueq, Uanis(N142) \\sim Ueq,
Uanis(C47B) \\sim Ueq, Uanis(C147) \\sim Ueq, Uanis(C43B) \\sim Ueq,
Uanis(C143) \\sim Ueq, Uanis(C149) \\sim Ueq, Uanis(C46B) \\sim Ueq,
Uanis(C152) \\sim Ueq, Uanis(C153) \\sim Ueq, Uanis(C155) \\sim Ueq,
Uanis(C55B) \\sim Ueq, Uanis(C154) \\sim Ueq, Uanis(C54B) \\sim Ueq,
Uanis(C52B) \\sim Ueq, Uanis(C53B) \\sim Ueq, Uanis(C25B) \\sim Ueq,
Uanis(C119) \\sim Ueq, Uanis(C114) \\sim Ueq, Uanis(C20B) \\sim Ueq,
Uanis(O21B) \\sim Ueq, Uanis(C24B) \\sim Ueq, Uanis(O121) \\sim Ueq,
Uanis(C120) \\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(C124) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.014
Uanis(F8) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F108)
\\sim Ueq, Uanis(F109) \\sim Ueq, Uanis(F110) \\sim Ueq, Uanis(F201) \\sim Ueq,
Uanis(F202) \\sim Ueq, Uanis(F203) \\sim Ueq, Uanis(F204) \\sim Ueq,
Uanis(F205) \\sim Ueq, Uanis(F206) \\sim Ueq, Uanis(F207) \\sim Ueq,
Uanis(F208) \\sim Ueq, Uanis(F209) \\sim Ueq, Uanis(F210) \\sim Ueq,
Uanis(F211) \\sim Ueq, Uanis(F212) \\sim Ueq, Uanis(F213) \\sim Ueq,
Uanis(F214) \\sim Ueq, Uanis(F215) \\sim Ueq, Uanis(F216) \\sim Ueq,
Uanis(F217) \\sim Ueq, Uanis(F218) \\sim Ueq, Uanis(F219) \\sim Ueq,
Uanis(F220) \\sim Ueq, Uanis(F221) \\sim Ueq, Uanis(F222) \\sim Ueq,
Uanis(F223) \\sim Ueq, Uanis(F224) \\sim Ueq, Uanis(F304) \\sim Ueq,
Uanis(F305) \\sim Ueq, Uanis(F306) \\sim Ueq, Uanis(F313) \\sim Ueq,
Uanis(F314) \\sim Ueq, Uanis(F315) \\sim Ueq, Uanis(F401) \\sim Ueq,
Uanis(F402) \\sim Ueq, Uanis(F403) \\sim Ueq, Uanis(F404) \\sim Ueq,
Uanis(F405) \\sim Ueq, Uanis(F406) \\sim Ueq, Uanis(F407) \\sim Ueq,
Uanis(F408) \\sim Ueq, Uanis(F409) \\sim Ueq, Uanis(F410) \\sim Ueq,
Uanis(F411) \\sim Ueq, Uanis(F412) \\sim Ueq, Uanis(F413) \\sim Ueq,
Uanis(F414) \\sim Ueq, Uanis(F415) \\sim Ueq, Uanis(F416) \\sim Ueq,
Uanis(F417) \\sim Ueq, Uanis(F418) \\sim Ueq, Uanis(F419) \\sim Ueq,
Uanis(F420) \\sim Ueq, Uanis(F421) \\sim Ueq, Uanis(F422) \\sim Ueq,
Uanis(F423) \\sim Ueq, Uanis(F424) \\sim Ueq, Uanis(F501) \\sim Ueq,
Uanis(F502) \\sim Ueq, Uanis(F503) \\sim Ueq, Uanis(F507) \\sim Ueq,
Uanis(F508) \\sim Ueq, Uanis(F509) \\sim Ueq, Uanis(F510) \\sim Ueq,
Uanis(F511) \\sim Ueq, Uanis(F512) \\sim Ueq, Uanis(F513) \\sim Ueq,
Uanis(F514) \\sim Ueq, Uanis(F515) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.02
Uanis(O121) = Uanis(O21B)
Uanis(C120) = Uanis(C20B)
Uanis(C24B) = Uanis(C124) = Uanis(C125) = Uanis(C25B)
Uanis(N145) = Uanis(N45B)
Uanis(N142) = Uanis(N42B)
Uanis(C46B) = Uanis(C146)
Uanis(C152) = Uanis(C52B)
Uanis(C53B) = Uanis(C153)
Uanis(C149) = Uanis(C49B)
5. Others
 Sof(O48B)=Sof(O51B)=Sof(N42B)=Sof(N45B)=Sof(C43B)=Sof(C44B)=Sof(C46B)=
 Sof(C47B)=Sof(H47A)=Sof(H47B)=Sof(C49B)=Sof(C50B)=Sof(H50A)=Sof(H50B)=
 Sof(C52B)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C53B)=Sof(H53A)=Sof(H53B)=
 Sof(H53C)=Sof(C54B)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C55B)=Sof(H55A)=
 Sof(H55B)=Sof(H55C)=1-FVAR(1)
 Sof(O148)=Sof(O151)=Sof(N142)=Sof(N145)=Sof(C143)=Sof(C144)=Sof(C146)=
 Sof(C147)=Sof(H14D)=Sof(H14E)=Sof(C149)=Sof(C150)=Sof(H15A)=Sof(H15B)=
 Sof(C152)=Sof(H15C)=Sof(H15D)=Sof(H15E)=Sof(C153)=Sof(H15F)=Sof(H15G)=
 Sof(H15H)=Sof(C154)=Sof(H15L)=Sof(H15M)=Sof(H15N)=Sof(C155)=Sof(H15I)=
 Sof(H15J)=Sof(H15K)=FVAR(1)
 Sof(O121)=Sof(C120)=Sof(H12G)=Sof(H12H)=Sof(C124)=Sof(H12L)=Sof(H12M)=
 Sof(H12N)=Sof(C125)=Sof(H12I)=Sof(H12J)=Sof(H12K)=1-FVAR(2)
 Sof(O21B)=Sof(C20B)=Sof(H20A)=Sof(H20B)=Sof(C24B)=Sof(H24A)=Sof(H24B)=
 Sof(H24C)=Sof(C25B)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(2)
 Sof(F304)=Sof(F305)=Sof(F306)=1-FVAR(3)
 Sof(F204)=Sof(F205)=Sof(F206)=FVAR(3)
 Sof(F313)=Sof(F314)=Sof(F315)=1-FVAR(4)
 Sof(F213)=Sof(F214)=Sof(F215)=FVAR(4)
 Sof(F507)=Sof(F508)=Sof(F509)=1-FVAR(5)
 Sof(F407)=Sof(F408)=Sof(F409)=FVAR(5)
 Sof(F510)=Sof(F511)=Sof(F512)=1-FVAR(6)
 Sof(F410)=Sof(F411)=Sof(F412)=FVAR(6)
 Sof(F513)=Sof(F514)=Sof(F515)=1-FVAR(7)
 Sof(F413)=Sof(F414)=Sof(F415)=FVAR(7)
 Sof(F501)=Sof(F502)=Sof(F503)=1-FVAR(8)
 Sof(F401)=Sof(F402)=Sof(F403)=FVAR(8)
6.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C20(H20C,H20D), C32(H32A,H32B), C35(H35A,H35B), C47(H47C,
 H47D), C50(H50C,H50D), C20B(H20A,H20B), C47B(H47A,H47B), C50B(H50A,H50B),
 C117(H11A,H11B), C120(H12G,H12H), C132(H13J,H13K), C135(H13L,H13M), C147(H14D,
 H14E), C150(H15A,H15B)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C104(H104), C106(H106), C202(H202), C204(H204), C206(H206),
 C210(H210), C212(H212), C214(H214), C218(H218), C220(H220), C222(H222),
 C226(H226), C228(H228), C230(H230), C402(H402), C404(H404), C406(H406),
 C410(H410), C412(H412), C414(H414), C418(H418), C420(H420), C422(H422),
 C426(H426), C428(H428), C430(H430)
6.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24D,H24E,H24F), C25(H25D,H25E,
 H25F), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C52(H52D,H52E,H52F), C53(H53D,H53E,H53F), C54(H54D,H54E,H54F),
 C55(H55D,H55E,H55F), C24B(H24A,H24B,H24C), C25B(H25A,H25B,H25C), C52B(H52A,
 H52B,H52C), C53B(H53A,H53B,H53C), C54B(H54A,H54B,H54C), C55B(H55A,H55B,H55C),
 C122(H12D,H12E,H12F), C123(H12A,H12B,H12C), C124(H12L,H12M,H12N), C125(H12I,
 H12J,H12K), C137(H13D,H13E,H13F), C138(H13A,H13B,H13C), C139(H13G,H13H,H13I),
 C140(H14A,H14B,H14C), C152(H15C,H15D,H15E), C153(H15F,H15G,H15H), C154(H15L,
 H15M,H15N), C155(H15I,H15J,H15K)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.88223(2) 0.61384(2) 0.84896(2) 0.01752(4) Uani 1 1 d . . . . .
F8 F 0.95597(18) 0.71181(14) 0.76693(7) 0.0435(6) Uani 1 1 d . U . . .
F9 F 0.6857(2) 0.63807(18) 0.66947(9) 0.0724(9) Uani 1 1 d . U . . .
F10 F 0.66543(17) 0.52977(14) 0.80142(7) 0.0416(6) Uani 1 1 d . U . . .
O18 O 0.8372(3) 0.31603(16) 0.76288(9) 0.0491(8) Uani 1 1 d . . . . .
O21 O 0.7075(2) 0.30129(15) 0.85366(9) 0.0458(8) Uani 1 1 d . . . . .
O33 O 0.8232(2) 0.90686(15) 0.87519(9) 0.0353(6) Uani 1 1 d . . . . .
O36 O 1.0651(2) 0.93132(15) 0.88681(9) 0.0394(7) Uani 1 1 d . . . . .
O48 O 1.1267(2) 0.53985(17) 0.96496(8) 0.0382(7) Uani 1 1 d . . . . .
O51 O 1.0032(2) 0.64729(16) 1.02237(8) 0.0355(6) Uani 1 1 d . . . . .
N12 N 0.8659(2) 0.44525(17) 0.79581(9) 0.0264(7) Uani 1 1 d . . . . .
N15 N 0.7847(2) 0.43400(16) 0.85283(9) 0.0249(6) Uani 1 1 d . . . . .
N27 N 0.8435(2) 0.78092(17) 0.86077(9) 0.0235(6) Uani 1 1 d . . . . .
N30 N 0.9957(2) 0.79622(16) 0.86902(9) 0.0223(6) Uani 1 1 d . . . . .
N42 N 1.0222(2) 0.56698(17) 0.91504(9) 0.0233(6) Uani 1 1 d . . . . .
N45 N 0.9435(2) 0.63606(16) 0.95122(8) 0.0212(6) Uani 1 1 d . . . . .
C2 C 0.8160(3) 0.62139(19) 0.78937(11) 0.0246(7) Uani 1 1 d . . . . .
C3 C 0.8617(3) 0.6678(2) 0.75845(12) 0.0307(8) Uani 1 1 d . . . . .
C4 C 0.8233(3) 0.6755(2) 0.71821(13) 0.0402(10) Uani 1 1 d . . . . .
H4 H 0.8605 0.7085 0.6986 0.048 Uiso 1 1 calc R . . . .
C5 C 0.7275(4) 0.6322(3) 0.70844(13) 0.0437(11) Uani 1 1 d . . . . .
C6 C 0.6732(3) 0.5839(2) 0.73638(14) 0.0408(10) Uani 1 1 d . . . . .
H6 H 0.6072 0.5548 0.7295 0.049 Uiso 1 1 calc R . . . .
C7 C 0.7204(3) 0.5801(2) 0.77525(12) 0.0320(9) Uani 1 1 d . . . . .
C11 C 0.8443(2) 0.49122(19) 0.83108(11) 0.0227(7) Uani 1 1 d . . . . .
C13 C 0.8201(3) 0.3641(2) 0.79724(12) 0.0345(9) Uani 1 1 d . . . . .
C14 C 0.7692(3) 0.3578(2) 0.83240(12) 0.0326(9) Uani 1 1 d . . . . .
C16 C 0.9034(3) 0.4520(2) 0.75105(11) 0.0307(8) Uani 1 1 d . . . . .
C17 C 0.9179(4) 0.3682(3) 0.74299(14) 0.0468(11) Uani 1 1 d . . . . .
H17A H 0.9168 0.3512 0.7115 0.056 Uiso 1 1 calc R . . . .
H17B H 0.9807 0.3674 0.7565 0.056 Uiso 1 1 calc R . . . .
C19 C 0.7291(3) 0.4306(2) 0.89288(11) 0.0285(8) Uani 1 1 d . . . . .
C20 C 0.6566(3) 0.3474(2) 0.88108(13) 0.0419(11) Uani 1 1 d . . . . .
H20C H 0.6365 0.3215 0.9077 0.050 Uiso 1 1 calc R . . . .
H20D H 0.5980 0.3518 0.8653 0.050 Uiso 1 1 calc R . . . .
C22 C 0.8216(3) 0.4562(2) 0.71981(12) 0.0368(9) Uani 1 1 d . . . . .
H22A H 0.7617 0.4155 0.7250 0.055 Uiso 1 1 calc GR . . . .
H22B H 0.8395 0.4464 0.6898 0.055 Uiso 1 1 calc GR . . . .
H22C H 0.8112 0.5093 0.7246 0.055 Uiso 1 1 calc GR . . . .
C23 C 0.9957(3) 0.5174(3) 0.74646(14) 0.0448(11) Uani 1 1 d . . . . .
H23A H 1.0089 0.5195 0.7156 0.067 Uiso 1 1 calc GR . . . .
H23B H 1.0500 0.5064 0.7618 0.067 Uiso 1 1 calc GR . . . .
H23C H 0.9880 0.5689 0.7589 0.067 Uiso 1 1 calc GR . . . .
C24 C 0.6765(3) 0.4946(3) 0.89770(13) 0.0417(10) Uani 1 1 d . . . . .
H24D H 0.6348 0.4900 0.8716 0.063 Uiso 1 1 calc GR . . . .
H24E H 0.7242 0.5474 0.9016 0.063 Uiso 1 1 calc GR . . . .
H24F H 0.6365 0.4877 0.9231 0.063 Uiso 1 1 calc GR . . . .
C25 C 0.7942(3) 0.4307(2) 0.93279(12) 0.0333(9) Uani 1 1 d . . . . .
H25D H 0.7553 0.4253 0.9585 0.050 Uiso 1 1 calc GR . . . .
H25E H 0.8465 0.4810 0.9371 0.050 Uiso 1 1 calc GR . . . .
H25F H 0.8225 0.3858 0.9282 0.050 Uiso 1 1 calc GR . . . .
C26 C 0.9093(2) 0.73712(19) 0.85978(10) 0.0209(7) Uani 1 1 d . . . . .
C28 C 0.8872(3) 0.8624(2) 0.87124(11) 0.0271(8) Uani 1 1 d . . . . .
C29 C 0.9825(3) 0.8717(2) 0.87634(11) 0.0273(8) Uani 1 1 d . . . . .
C31 C 0.7368(3) 0.7708(2) 0.85333(12) 0.0278(8) Uani 1 1 d . . . . .
C32 C 0.7323(3) 0.8486(2) 0.88127(13) 0.0345(9) Uani 1 1 d . . . . .
H32A H 0.6766 0.8664 0.8712 0.041 Uiso 1 1 calc R . . . .
H32B H 0.7257 0.8399 0.9123 0.041 Uiso 1 1 calc R . . . .
C34 C 1.1021(2) 0.8041(2) 0.87242(11) 0.0257(8) Uani 1 1 d . . . . .
C35 C 1.1432(3) 0.8969(2) 0.87840(14) 0.0383(10) Uani 1 1 d . . . . .
H35A H 1.1924 0.9138 0.9030 0.046 Uiso 1 1 calc R . . . .
H35B H 1.1749 0.9154 0.8518 0.046 Uiso 1 1 calc R . . . .
C37 C 0.7139(3) 0.7790(2) 0.80590(12) 0.0333(9) Uani 1 1 d . . . . .
H37A H 0.7559 0.8296 0.7980 0.050 Uiso 1 1 calc GR . . . .
H37B H 0.6456 0.7785 0.8022 0.050 Uiso 1 1 calc GR . . . .
H37C H 0.7254 0.7343 0.7871 0.050 Uiso 1 1 calc GR . . . .
C38 C 0.6703(3) 0.6963(2) 0.86885(13) 0.0337(9) Uani 1 1 d . . . . .
H38A H 0.6789 0.6488 0.8517 0.051 Uiso 1 1 calc GR . . . .
H38B H 0.6025 0.6972 0.8653 0.051 Uiso 1 1 calc GR . . . .
H38C H 0.6864 0.6947 0.8996 0.051 Uiso 1 1 calc GR . . . .
C39 C 1.1352(3) 0.7697(3) 0.83068(13) 0.0411(10) Uani 1 1 d . . . . .
H39A H 1.1038 0.7120 0.8258 0.062 Uiso 1 1 calc GR . . . .
H39B H 1.2060 0.7795 0.8328 0.062 Uiso 1 1 calc GR . . . .
H39C H 1.1174 0.7954 0.8064 0.062 Uiso 1 1 calc GR . . . .
C40 C 1.1306(3) 0.7713(2) 0.91213(13) 0.0368(9) Uani 1 1 d . . . . .
H40A H 1.1007 0.7134 0.9095 0.055 Uiso 1 1 calc GR . . . .
H40B H 1.1082 0.7966 0.9381 0.055 Uiso 1 1 calc GR . . . .
H40C H 1.2015 0.7826 0.9146 0.055 Uiso 1 1 calc GR . . . .
C41 C 0.9513(2) 0.60542(18) 0.90868(10) 0.0203(7) Uani 1 1 d . . . . .
C43 C 1.0558(3) 0.5745(2) 0.95780(12) 0.0291(8) Uani 1 1 d . . . . .
C44 C 1.0069(3) 0.6175(2) 0.98043(11) 0.0268(8) Uani 1 1 d . . . . .
C46 C 1.0804(3) 0.5204(2) 0.88886(11) 0.0291(8) Uani 1 1 d . . . . .
C47 C 1.1649(3) 0.5314(3) 0.92243(12) 0.0397(10) Uani 1 1 d . . . . .
H47C H 1.1908 0.4844 0.9191 0.048 Uiso 1 1 calc R . . . .
H47D H 1.2182 0.5797 0.9183 0.048 Uiso 1 1 calc R . . . .
C49 C 0.8861(3) 0.6823(2) 0.97819(11) 0.0252(7) Uani 1 1 d . . . . .
C50 C 0.9568(3) 0.7102(2) 1.01849(12) 0.0373(9) Uani 1 1 d . . . . .
H50C H 1.0059 0.7611 1.0148 0.045 Uiso 1 1 calc R . . . .
H50D H 0.9210 0.7184 1.0448 0.045 Uiso 1 1 calc R . . . .
C52 C 1.0231(3) 0.4319(2) 0.88051(13) 0.0359(9) Uani 1 1 d . . . . .
H52D H 1.0052 0.4111 0.9083 0.054 Uiso 1 1 calc GR . . . .
H52E H 1.0634 0.4017 0.8654 0.054 Uiso 1 1 calc GR . . . .
H52F H 0.9641 0.4262 0.8625 0.054 Uiso 1 1 calc GR . . . .
C53 C 1.1169(3) 0.5557(3) 0.84808(13) 0.0402(10) Uani 1 1 d . . . . .
H53D H 1.0615 0.5546 0.8287 0.060 Uiso 1 1 calc GR . . . .
H53E H 1.1564 0.5244 0.8334 0.060 Uiso 1 1 calc GR . . . .
H53F H 1.1566 0.6111 0.8555 0.060 Uiso 1 1 calc GR . . . .
C54 C 0.7919(3) 0.6257(2) 0.99068(13) 0.0398(10) Uani 1 1 d . . . . .
H54D H 0.7467 0.6078 0.9651 0.060 Uiso 1 1 calc GR . . . .
H54E H 0.7627 0.6535 1.0133 0.060 Uiso 1 1 calc GR . . . .
H54F H 0.8057 0.5792 1.0016 0.060 Uiso 1 1 calc GR . . . .
C55 C 0.8691(3) 0.7533(2) 0.95961(12) 0.0354(9) Uani 1 1 d . . . . .
H55D H 0.9312 0.7878 0.9515 0.053 Uiso 1 1 calc GR . . . .
H55E H 0.8405 0.7835 0.9814 0.053 Uiso 1 1 calc GR . . . .
H55F H 0.8246 0.7351 0.9338 0.053 Uiso 1 1 calc GR . . . .
Ir10 Ir 0.79493(2) 0.99733(2) 0.65351(2) 0.02071(4) Uani 1 1 d . . . . .
F108 F 1.00938(17) 1.10310(13) 0.69137(7) 0.0421(6) Uani 1 1 d . U . . .
F109 F 1.0906(2) 0.9579(2) 0.79584(9) 0.0698(9) Uani 1 1 d . U . . .
F110 F 0.79390(19) 0.85758(14) 0.71685(8) 0.0457(6) Uani 1 1 d . U . . .
O21B O 0.5108(12) 0.8147(7) 0.7421(3) 0.0402(11) Uani 0.349(6) 1 d . U P A 2
O48B O 0.5446(5) 1.1361(4) 0.5737(2) 0.0294(14) Uani 0.418(4) 1 d . U P B 2
O51B O 0.6011(4) 1.0121(4) 0.49555(17) 0.0312(14) Uani 0.418(4) 1 d . U P B 2
O118 O 0.6345(2) 0.96519(16) 0.81051(9) 0.0395(7) Uani 1 1 d . . . . .
O121 O 0.5020(6) 0.8174(4) 0.73293(19) 0.0402(11) Uani 0.651(6) 1 d . U P A 1
O133 O 1.07241(19) 0.93973(16) 0.54949(8) 0.0342(6) Uani 1 1 d . . . . .
O136 O 1.0607(2) 1.12754(16) 0.53985(9) 0.0368(7) Uani 1 1 d . . . . .
O148 O 0.5154(4) 1.0992(3) 0.58004(16) 0.0343(12) Uani 0.582(4) 1 d . U P B 1
O151 O 0.5649(3) 0.9585(3) 0.50758(13) 0.0319(11) Uani 0.582(4) 1 d . U P B 1
N42B N 0.6483(5) 1.0742(4) 0.6073(3) 0.0253(8) Uani 0.418(4) 1 d . U P B 2
N45B N 0.6737(4) 0.9943(4) 0.56122(19) 0.0336(10) Uani 0.418(4) 1 d . U P B 2
N112 N 0.6966(2) 0.99644(16) 0.74438(9) 0.0242(6) Uani 1 1 d . . . . .
N115 N 0.6149(2) 0.90244(17) 0.69826(10) 0.0298(7) Uani 1 1 d . . . . .
N127 N 0.9577(2) 0.96149(17) 0.59649(9) 0.0229(6) Uani 1 1 d . . . . .
N130 N 0.9510(2) 1.07959(17) 0.59044(9) 0.0240(6) Uani 1 1 d . . . . .
N142 N 0.6356(4) 1.0619(3) 0.6129(2) 0.0253(8) Uani 0.582(4) 1 d . U P B 1
N145 N 0.6739(3) 0.9752(2) 0.56511(15) 0.0336(10) Uani 0.582(4) 1 d . U P B 1
C20B C 0.4803(7) 0.7990(7) 0.6958(3) 0.0465(14) Uani 0.349(6) 1 d . U P A 2
H20A H 0.4264 0.8226 0.6907 0.056 Uiso 0.349(6) 1 calc R . P A 2
H20B H 0.4554 0.7405 0.6877 0.056 Uiso 0.349(6) 1 calc R . P A 2
C24B C 0.6239(7) 0.7737(6) 0.6590(4) 0.0405(10) Uani 0.349(6) 1 d . U P A 2
H24A H 0.5907 0.7308 0.6364 0.061 Uiso 0.349(6) 1 calc GR . P A 2
H24B H 0.6283 0.7512 0.6864 0.061 Uiso 0.349(6) 1 calc GR . P A 2
H24C H 0.6895 0.7996 0.6503 0.061 Uiso 0.349(6) 1 calc GR . P A 2
C25B C 0.5187(9) 0.8613(10) 0.6270(4) 0.0405(10) Uani 0.349(6) 1 d . U P A 2
H25A H 0.4846 0.8999 0.6381 0.061 Uiso 0.349(6) 1 calc GR . P A 2
H25B H 0.4722 0.8146 0.6109 0.061 Uiso 0.349(6) 1 calc GR . P A 2
H25C H 0.5686 0.8862 0.6076 0.061 Uiso 0.349(6) 1 calc GR . P A 2
C43B C 0.5996(5) 1.0839(4) 0.5701(2) 0.0245(15) Uani 0.418(4) 1 d . U P B 2
C44B C 0.6176(5) 1.0329(4) 0.5394(2) 0.0265(16) Uani 0.418(4) 1 d . U P B 2
C46B C 0.6255(7) 1.1337(5) 0.6410(3) 0.0235(10) Uani 0.418(4) 1 d . U P B 2
C47B C 0.5870(8) 1.1878(5) 0.6133(3) 0.028(2) Uani 0.418(4) 1 d . U P B 2
H47A H 0.5372 1.2082 0.6286 0.034 Uiso 0.418(4) 1 calc R . P B 2
H47B H 0.6405 1.2339 0.6065 0.034 Uiso 0.418(4) 1 calc R . P B 2
C49B C 0.6922(5) 0.9349(4) 0.5249(2) 0.0243(11) Uani 0.418(4) 1 d . U P B 2
C50B C 0.6746(5) 0.9724(5) 0.4832(2) 0.0290(18) Uani 0.418(4) 1 d . U P B 2
H50A H 0.7348 1.0112 0.4755 0.035 Uiso 0.418(4) 1 calc R . P B 2
H50B H 0.6507 0.9307 0.4583 0.035 Uiso 0.418(4) 1 calc R . P B 2
C52B C 0.5460(13) 1.0898(13) 0.6686(7) 0.0279(14) Uani 0.418(4) 1 d . U P B 2
H52A H 0.4888 1.0603 0.6498 0.042 Uiso 0.418(4) 1 calc GR . P B 2
H52B H 0.5283 1.1286 0.6896 0.042 Uiso 0.418(4) 1 calc GR . P B 2
H52C H 0.5696 1.0523 0.6841 0.042 Uiso 0.418(4) 1 calc GR . P B 2
C53B C 0.7152(17) 1.1831(12) 0.6681(10) 0.027(2) Uani 0.418(4) 1 d . U P B 2
H53A H 0.7405 1.1483 0.6850 0.041 Uiso 0.418(4) 1 calc GR . P B 2
H53B H 0.6982 1.2240 0.6879 0.041 Uiso 0.418(4) 1 calc GR . P B 2
H53C H 0.7649 1.2091 0.6489 0.041 Uiso 0.418(4) 1 calc GR . P B 2
C54B C 0.6108(7) 0.8566(5) 0.5250(3) 0.040(2) Uani 0.418(4) 1 d . U P B 2
H54A H 0.5478 0.8682 0.5262 0.060 Uiso 0.418(4) 1 calc GR . P B 2
H54B H 0.6209 0.8302 0.5504 0.060 Uiso 0.418(4) 1 calc GR . P B 2
H54C H 0.6116 0.8212 0.4984 0.060 Uiso 0.418(4) 1 calc GR . P B 2
C55B C 0.7922(5) 0.9209(5) 0.5239(3) 0.0275(19) Uani 0.418(4) 1 d . U P B 2
H55A H 0.7968 0.8882 0.4968 0.041 Uiso 0.418(4) 1 calc GR . P B 2
H55B H 0.8020 0.8930 0.5487 0.041 Uiso 0.418(4) 1 calc GR . P B 2
H55C H 0.8423 0.9724 0.5255 0.041 Uiso 0.418(4) 1 calc GR . P B 2
C102 C 0.8928(3) 0.9814(2) 0.70028(11) 0.0256(7) Uani 1 1 d . . . . .
C103 C 0.9834(3) 1.0361(2) 0.71189(11) 0.0285(8) Uani 1 1 d . . . . .
C104 C 1.0505(3) 1.0315(3) 0.74342(12) 0.0359(9) Uani 1 1 d . . . . .
H104 H 1.1101 1.0722 0.7498 0.043 Uiso 1 1 calc R . . . .
C105 C 1.0264(3) 0.9647(3) 0.76506(12) 0.0391(10) Uani 1 1 d . . . . .
C106 C 0.9403(3) 0.9059(3) 0.75651(13) 0.0401(10) Uani 1 1 d . . . . .
H106 H 0.9244 0.8597 0.7715 0.048 Uiso 1 1 calc R . . . .
C107 C 0.8781(3) 0.9174(2) 0.72495(12) 0.0312(8) Uani 1 1 d . . . . .
C111 C 0.6921(3) 0.9702(2) 0.70086(11) 0.0254(7) Uani 1 1 d . . . . .
C113 C 0.6291(3) 0.9437(2) 0.76703(13) 0.0320(8) Uani 1 1 d . . . . .
C114 C 0.5775(3) 0.8861(2) 0.73825(13) 0.0345(9) Uani 1 1 d . U . . .
C116 C 0.7386(3) 1.0698(2) 0.77666(11) 0.0273(8) Uani 1 1 d . . . . .
C117 C 0.7277(3) 1.0268(2) 0.81750(12) 0.0371(9) Uani 1 1 d . . . . .
H11A H 0.7815 1.0025 0.8212 0.045 Uiso 1 1 calc R . . . .
H11B H 0.7276 1.0644 0.8436 0.045 Uiso 1 1 calc R . . . .
C119 C 0.5671(3) 0.8348(2) 0.66506(13) 0.0415(10) Uani 1 1 d . U . . .
C120 C 0.5203(5) 0.7715(3) 0.69329(19) 0.0465(14) Uani 0.651(6) 1 d . U P A 1
H12G H 0.4588 0.7358 0.6792 0.056 Uiso 0.651(6) 1 calc R . P A 1
H12H H 0.5643 0.7391 0.6997 0.056 Uiso 0.651(6) 1 calc R . P A 1
C122 C 0.8430(3) 1.1153(2) 0.77108(12) 0.0318(9) Uani 1 1 d . . . . .
H12D H 0.8639 1.1602 0.7941 0.048 Uiso 1 1 calc GR . . . .
H12E H 0.8484 1.1358 0.7427 0.048 Uiso 1 1 calc GR . . . .
H12F H 0.8844 1.0796 0.7728 0.048 Uiso 1 1 calc GR . . . .
C123 C 0.6701(3) 1.1232(2) 0.77791(12) 0.0335(9) Uani 1 1 d . . . . .
H12A H 0.6032 1.0906 0.7805 0.050 Uiso 1 1 calc GR . . . .
H12B H 0.6742 1.1489 0.7511 0.050 Uiso 1 1 calc GR . . . .
H12C H 0.6891 1.1644 0.8029 0.050 Uiso 1 1 calc GR . . . .
C124 C 0.6476(4) 0.8109(4) 0.6383(2) 0.0405(10) Uani 0.651(6) 1 d . U P A 1
H12L H 0.6175 0.7648 0.6169 0.061 Uiso 0.651(6) 1 calc GR . P A 1
H12M H 0.6931 0.7969 0.6579 0.061 Uiso 0.651(6) 1 calc GR . P A 1
H12N H 0.6827 0.8560 0.6232 0.061 Uiso 0.651(6) 1 calc GR . P A 1
C125 C 0.4982(5) 0.8572(5) 0.6349(2) 0.0405(10) Uani 0.651(6) 1 d . U P A 1
H12I H 0.5341 0.9020 0.6198 0.061 Uiso 0.651(6) 1 calc GR . P A 1
H12J H 0.4479 0.8729 0.6516 0.061 Uiso 0.651(6) 1 calc GR . P A 1
H12K H 0.4676 0.8112 0.6135 0.061 Uiso 0.651(6) 1 calc GR . P A 1
C126 C 0.9085(2) 1.01478(19) 0.61188(10) 0.0210(7) Uani 1 1 d . . . . .
C128 C 1.0235(3) 0.9913(2) 0.56592(11) 0.0274(8) Uani 1 1 d . . . . .
C129 C 1.0193(3) 1.0647(2) 0.56212(11) 0.0277(8) Uani 1 1 d . . . . .
C131 C 0.9777(3) 0.8849(2) 0.60701(12) 0.0294(8) Uani 1 1 d . . . . .
C132 C 1.0164(3) 0.8639(2) 0.56278(12) 0.0340(9) Uani 1 1 d . . . . .
H13J H 1.0580 0.8279 0.5655 0.041 Uiso 1 1 calc R . . . .
H13K H 0.9620 0.8372 0.5413 0.041 Uiso 1 1 calc R . . . .
C134 C 0.9472(3) 1.1638(2) 0.58881(12) 0.0297(8) Uani 1 1 d . . . . .
C135 C 1.0415(3) 1.1949(2) 0.56521(14) 0.0385(10) Uani 1 1 d . . . . .
H13L H 1.0340 1.2348 0.5460 0.046 Uiso 1 1 calc R . . . .
H13M H 1.0963 1.2208 0.5866 0.046 Uiso 1 1 calc R . . . .
C137 C 1.0595(4) 0.9049(3) 0.64246(13) 0.0470(12) Uani 1 1 d . . . . .
H13D H 1.0355 0.9221 0.6701 0.070 Uiso 1 1 calc GR . . . .
H13E H 1.1141 0.9480 0.6345 0.070 Uiso 1 1 calc GR . . . .
H13F H 1.0814 0.8573 0.6454 0.070 Uiso 1 1 calc GR . . . .
C138 C 0.8924(3) 0.8192(2) 0.61795(14) 0.0430(11) Uani 1 1 d . . . . .
H13A H 0.8644 0.8374 0.6443 0.064 Uiso 1 1 calc GR . . . .
H13B H 0.9139 0.7723 0.6229 0.064 Uiso 1 1 calc GR . . . .
H13C H 0.8432 0.8051 0.5938 0.064 Uiso 1 1 calc GR . . . .
C139 C 0.9575(3) 1.2108(2) 0.63390(13) 0.0384(10) Uani 1 1 d . . . . .
H13G H 0.9018 1.1867 0.6507 0.058 Uiso 1 1 calc GR . . . .
H13H H 0.9596 1.2664 0.6310 0.058 Uiso 1 1 calc GR . . . .
H13I H 1.0177 1.2094 0.6489 0.058 Uiso 1 1 calc GR . . . .
C140 C 0.8589(3) 1.1668(2) 0.56182(14) 0.0385(10) Uani 1 1 d . . . . .
H14A H 0.8602 1.1407 0.5324 0.058 Uiso 1 1 calc GR . . . .
H14B H 0.8601 1.2227 0.5604 0.058 Uiso 1 1 calc GR . . . .
H14C H 0.7996 1.1390 0.5753 0.058 Uiso 1 1 calc GR . . . .
C141 C 0.6981(2) 1.01583(19) 0.60618(11) 0.0290(8) Uani 1 1 d . U . . .
C143 C 0.5734(4) 1.0491(3) 0.57663(19) 0.0275(13) Uani 0.582(4) 1 d . U P B 1
C144 C 0.5962(4) 0.9964(3) 0.54817(17) 0.0301(13) Uani 0.582(4) 1 d . U P B 1
C146 C 0.6122(5) 1.1199(4) 0.6469(2) 0.0235(10) Uani 0.582(4) 1 d . U P B 1
C147 C 0.5636(6) 1.1609(4) 0.6149(2) 0.0322(16) Uani 0.582(4) 1 d . U P B 1
H14D H 0.5157 1.1842 0.6297 0.039 Uiso 0.582(4) 1 calc R . P B 1
H14E H 0.6130 1.2042 0.6031 0.039 Uiso 0.582(4) 1 calc R . P B 1
C149 C 0.6994(4) 0.9169(3) 0.53224(18) 0.0243(11) Uani 0.582(4) 1 d . U P B 1
C150 C 0.6044(4) 0.8908(3) 0.5048(2) 0.0294(14) Uani 0.582(4) 1 d . U P B 1
H15A H 0.6163 0.8750 0.4742 0.035 Uiso 0.582(4) 1 calc R . P B 1
H15B H 0.5585 0.8446 0.5160 0.035 Uiso 0.582(4) 1 calc R . P B 1
C152 C 0.5374(9) 1.0746(9) 0.6760(4) 0.0279(14) Uani 0.582(4) 1 d . U P B 1
H15C H 0.4794 1.0432 0.6583 0.042 Uiso 0.582(4) 1 calc GR . P B 1
H15D H 0.5197 1.1127 0.6974 0.042 Uiso 0.582(4) 1 calc GR . P B 1
H15E H 0.5649 1.0387 0.6910 0.042 Uiso 0.582(4) 1 calc GR . P B 1
C153 C 0.6994(12) 1.1809(9) 0.6704(7) 0.027(2) Uani 0.582(4) 1 d . U P B 1
H15F H 0.7338 1.1541 0.6888 0.041 Uiso 0.582(4) 1 calc GR . P B 1
H15G H 0.6775 1.2212 0.6885 0.041 Uiso 0.582(4) 1 calc GR . P B 1
H15H H 0.7434 1.2070 0.6490 0.041 Uiso 0.582(4) 1 calc GR . P B 1
C154 C 0.7307(5) 0.8494(4) 0.5469(2) 0.0361(16) Uani 0.582(4) 1 d . U P B 1
H15L H 0.6794 0.8172 0.5633 0.054 Uiso 0.582(4) 1 calc GR . P B 1
H15M H 0.7904 0.8704 0.5655 0.054 Uiso 0.582(4) 1 calc GR . P B 1
H15N H 0.7430 0.8159 0.5215 0.054 Uiso 0.582(4) 1 calc GR . P B 1
C155 C 0.7797(4) 0.9706(4) 0.5081(2) 0.0327(15) Uani 0.582(4) 1 d . U P B 1
H15I H 0.7946 0.9392 0.4824 0.049 Uiso 0.582(4) 1 calc GR . P B 1
H15J H 0.8382 0.9919 0.5274 0.049 Uiso 0.582(4) 1 calc GR . P B 1
H15K H 0.7577 1.0149 0.4989 0.049 Uiso 0.582(4) 1 calc GR . P B 1
F201 F 0.93638(18) 0.75300(16) 0.23919(8) 0.0517(7) Uani 1 1 d . U . . .
F202 F 0.8262(2) 0.64975(16) 0.21215(8) 0.0677(9) Uani 1 1 d . U . . .
F203 F 0.8018(2) 0.76473(19) 0.21416(9) 0.0656(8) Uani 1 1 d . U . . .
F204 F 0.7943(5) 0.8897(5) 0.3892(4) 0.093(3) Uani 0.519(14) 1 d . U P C 1
F205 F 0.6741(7) 0.8735(5) 0.3459(2) 0.062(2) Uani 0.519(14) 1 d . U P C 1
F206 F 0.6577(9) 0.8128(4) 0.4009(3) 0.077(3) Uani 0.519(14) 1 d . U P C 1
F207 F 0.9358(2) 0.6467(2) 0.54727(9) 0.0748(10) Uani 1 1 d . U . . .
F208 F 0.8260(2) 0.69321(16) 0.52261(9) 0.0647(8) Uani 1 1 d . U . . .
F209 F 0.7893(2) 0.57272(17) 0.53736(8) 0.0577(7) Uani 1 1 d . U . . .
F210 F 1.1349(3) 0.5600(3) 0.43993(10) 0.1132(16) Uani 1 1 d . U . . .
F211 F 1.1265(2) 0.62489(18) 0.38630(13) 0.0800(10) Uani 1 1 d . U . . .
F212 F 1.0718(2) 0.50011(18) 0.38017(10) 0.0679(8) Uani 1 1 d . U . . .
F213 F 0.6379(5) 0.3750(6) 0.17809(14) 0.071(2) Uani 0.635(17) 1 d . U P D 1
F214 F 0.5557(6) 0.4461(3) 0.21135(17) 0.052(2) Uani 0.635(17) 1 d . U P D 1
F215 F 0.5166(4) 0.3218(4) 0.2140(2) 0.061(2) Uani 0.635(17) 1 d . U P D 1
F216 F 0.9051(3) 0.3192(2) 0.32491(13) 0.0845(11) Uani 1 1 d . U . . .
F217 F 0.7697(3) 0.23229(17) 0.32933(11) 0.0774(10) Uani 1 1 d . U . . .
F218 F 0.8327(4) 0.2473(3) 0.26789(11) 0.134(2) Uani 1 1 d . U . . .
F219 F 0.3862(2) 0.5991(3) 0.34098(11) 0.1089(15) Uani 1 1 d . U . . .
F220 F 0.2877(2) 0.5240(2) 0.37739(15) 0.1050(13) Uani 1 1 d . U . . .
F221 F 0.3786(3) 0.6318(2) 0.40708(12) 0.1038(14) Uani 1 1 d . U . . .
F222 F 0.5079(2) 0.31255(16) 0.44543(9) 0.0665(8) Uani 1 1 d . U . . .
F223 F 0.5419(4) 0.4053(2) 0.49663(10) 0.1101(16) Uani 1 1 d . U . . .
F224 F 0.3973(3) 0.3574(3) 0.47181(18) 0.141(2) Uani 1 1 d . U . . .
F304 F 0.6422(6) 0.8512(6) 0.3566(4) 0.074(3) Uani 0.481(14) 1 d . U P C 2
F305 F 0.7212(11) 0.8338(5) 0.41148(15) 0.074(3) Uani 0.481(14) 1 d . U P C 2
F306 F 0.7913(6) 0.9046(3) 0.3647(4) 0.076(3) Uani 0.481(14) 1 d . U P C 2
F313 F 0.5047(5) 0.3490(11) 0.2190(4) 0.089(5) Uani 0.365(17) 1 d . U P D 2
F314 F 0.6261(10) 0.3400(11) 0.1825(3) 0.109(6) Uani 0.365(17) 1 d . U P D 2
F315 F 0.6058(16) 0.4545(4) 0.1994(4) 0.118(5) Uani 0.365(17) 1 d . U P D 2
C201 C 0.7461(3) 0.6277(2) 0.33921(12) 0.0270(8) Uani 1 1 d . . . . .
C202 C 0.7840(2) 0.6383(2) 0.29815(12) 0.0268(8) Uani 1 1 d . . . . .
H202 H 0.8000 0.5951 0.2819 0.032 Uiso 1 1 calc R . . . .
C203 C 0.7989(3) 0.7103(2) 0.28062(12) 0.0300(8) Uani 1 1 d . . . . .
C204 C 0.7774(3) 0.7746(2) 0.30324(12) 0.0319(8) Uani 1 1 d . . . . .
H204 H 0.7861 0.8234 0.2909 0.038 Uiso 1 1 calc R . . . .
C205 C 0.7430(3) 0.7666(2) 0.34436(12) 0.0317(8) Uani 1 1 d . . . . .
C206 C 0.7284(3) 0.6946(2) 0.36211(12) 0.0296(8) Uani 1 1 d . . . . .
H206 H 0.7056 0.6909 0.3906 0.036 Uiso 1 1 calc R . . . .
C207 C 0.8403(3) 0.7191(2) 0.23669(13) 0.0388(10) Uani 1 1 d . . . . .
C208 C 0.7210(3) 0.8365(2) 0.36971(12) 0.0422(10) Uani 1 1 d . . . . .
C209 C 0.8124(3) 0.5606(2) 0.39944(12) 0.0295(8) Uani 1 1 d . . . . .
C210 C 0.8012(3) 0.5835(2) 0.44329(12) 0.0297(8) Uani 1 1 d . . . . .
H210 H 0.7392 0.5872 0.4519 0.036 Uiso 1 1 calc R . . . .
C211 C 0.8770(3) 0.6011(2) 0.47462(12) 0.0307(8) Uani 1 1 d . . . . .
C212 C 0.9675(3) 0.5947(2) 0.46403(13) 0.0327(9) Uani 1 1 d . . . . .
H212 H 1.0186 0.6043 0.4857 0.039 Uiso 1 1 calc R . . . .
C213 C 0.9817(3) 0.5738(2) 0.42086(13) 0.0343(9) Uani 1 1 d . . . . .
C214 C 0.9064(3) 0.5585(2) 0.38940(12) 0.0334(9) Uani 1 1 d . . . . .
H214 H 0.9192 0.5462 0.3599 0.040 Uiso 1 1 calc R . . . .
C215 C 0.8575(3) 0.6276(3) 0.52033(13) 0.0412(10) Uani 1 1 d . . . . .
C216 C 1.0786(3) 0.5648(3) 0.40761(14) 0.0448(11) Uani 1 1 d . . . . .
C217 C 0.7240(3) 0.4681(2) 0.32527(12) 0.0314(9) Uani 1 1 d . . . . .
C218 C 0.6661(3) 0.4567(2) 0.28691(12) 0.0350(9) Uani 1 1 d . . . . .
H218 H 0.6300 0.4937 0.2829 0.042 Uiso 1 1 calc R . . . .
C219 C 0.6587(3) 0.3946(2) 0.25447(13) 0.0411(10) Uani 1 1 d . . . . .
C220 C 0.7107(4) 0.3398(3) 0.25960(14) 0.0478(12) Uani 1 1 d . . . . .
H220 H 0.7079 0.2975 0.2374 0.057 Uiso 1 1 calc R . . . .
C221 C 0.7661(4) 0.3479(2) 0.29736(15) 0.0449(11) Uani 1 1 d . . . . .
C222 C 0.7716(3) 0.4106(2) 0.32989(13) 0.0376(9) Uani 1 1 d . . . . .
H222 H 0.8092 0.4139 0.3560 0.045 Uiso 1 1 calc R . . . .
C223 C 0.5956(3) 0.3847(2) 0.21463(14) 0.0525(13) Uani 1 1 d . . . . .
C224 C 0.8189(5) 0.2881(3) 0.30471(17) 0.0632(15) Uani 1 1 d . . . . .
C225 C 0.6184(3) 0.5210(2) 0.38217(12) 0.0310(8) Uani 1 1 d . . . . .
C226 C 0.5435(3) 0.5534(2) 0.37109(12) 0.0341(9) Uani 1 1 d . . . . .
H226 H 0.5550 0.5920 0.3510 0.041 Uiso 1 1 calc R . . . .
C227 C 0.4523(3) 0.5304(3) 0.38880(13) 0.0390(10) Uani 1 1 d . . . . .
C228 C 0.4330(3) 0.4739(3) 0.41780(13) 0.0428(11) Uani 1 1 d . . . . .
H228 H 0.3712 0.4589 0.4301 0.051 Uiso 1 1 calc R . . . .
C229 C 0.5045(3) 0.4398(2) 0.42865(13) 0.0405(10) Uani 1 1 d . . . . .
C230 C 0.5955(3) 0.4627(2) 0.41110(13) 0.0354(9) Uani 1 1 d . . . . .
H230 H 0.6437 0.4382 0.4190 0.043 Uiso 1 1 calc R . . . .
C231 C 0.3781(3) 0.5708(3) 0.37846(15) 0.0525(13) Uani 1 1 d . . . . .
C232 C 0.4877(4) 0.3794(3) 0.46036(17) 0.0579(14) Uani 1 1 d . . . . .
B200 B 0.7261(3) 0.5441(3) 0.36169(14) 0.0299(9) Uani 1 1 d . . . . .
F401 F 0.5985(2) 1.3121(4) 0.75560(10) 0.0849(16) Uani 0.882(6) 1 d . U P E 1
F402 F 0.4637(3) 1.2477(2) 0.72598(9) 0.0629(12) Uani 0.882(6) 1 d . U P E 1
F403 F 0.4999(4) 1.3726(2) 0.73464(11) 0.0864(17) Uani 0.882(6) 1 d . U P E 1
F404 F 0.3498(3) 1.43176(18) 0.92001(10) 0.0927(13) Uani 1 1 d . U . . .
F405 F 0.4467(2) 1.50666(15) 0.88126(10) 0.0615(8) Uani 1 1 d . U . . .
F406 F 0.3002(2) 1.45555(17) 0.85816(11) 0.0695(9) Uani 1 1 d . U . . .
F407 F 0.5827(6) 1.3082(4) 1.06599(14) 0.090(3) Uani 0.640(7) 1 d . U P F 1
F408 F 0.5906(5) 1.3934(2) 1.0239(2) 0.091(2) Uani 0.640(7) 1 d . U P F 1
F409 F 0.4536(3) 1.3222(4) 1.0364(2) 0.081(3) Uani 0.640(7) 1 d . U P F 1
F410 F 0.7877(9) 1.1737(11) 0.9809(3) 0.090(3) Uani 0.57(4) 1 d . U P G 1
F411 F 0.7255(5) 1.0978(4) 0.9243(4) 0.048(2) Uani 0.57(4) 1 d . U P G 1
F412 F 0.7987(8) 1.2187(8) 0.9201(6) 0.103(4) Uani 0.57(4) 1 d . U P G 1
F413 F 0.3616(6) 0.9314(7) 0.71496(18) 0.059(2) Uani 0.62(3) 1 d . U P H 1
F414 F 0.2192(3) 0.9302(6) 0.7346(2) 0.061(2) Uani 0.62(3) 1 d . U P H 1
F415 F 0.3203(11) 1.0398(3) 0.7236(2) 0.070(3) Uani 0.62(3) 1 d . U P H 1
F416 F 0.5217(2) 0.90345(16) 0.89540(11) 0.0648(8) Uani 1 1 d . U . . .
F417 F 0.4694(3) 0.82211(17) 0.83972(12) 0.0849(11) Uani 1 1 d . U . . .
F418 F 0.3747(2) 0.83305(19) 0.89088(13) 0.0883(12) Uani 1 1 d . U . . .
F419 F -0.05192(19) 1.1263(2) 0.90188(10) 0.0684(9) Uani 1 1 d . U . . .
F420 F 0.0050(3) 1.0928(2) 0.84338(10) 0.0949(13) Uani 1 1 d . U . . .
F421 F 0.0446(2) 1.21323(18) 0.87105(11) 0.0695(9) Uani 1 1 d . U . . .
F422 F 0.24433(19) 1.03968(16) 1.02524(8) 0.0518(7) Uani 1 1 d . U . . .
F423 F 0.09997(18) 1.05216(14) 1.02816(7) 0.0423(6) Uani 1 1 d . U . . .
F424 F 0.1228(2) 0.95011(13) 0.99123(8) 0.0485(7) Uani 1 1 d . U . . .
F501 F 0.4450(10) 1.3033(18) 0.7216(3) 0.078(6) Uani 0.118(6) 1 d . U P E 2
F502 F 0.5738(16) 1.3801(8) 0.7519(5) 0.060(6) Uani 0.118(6) 1 d . U P E 2
F503 F 0.5533(18) 1.2564(12) 0.7453(6) 0.067(6) Uani 0.118(6) 1 d . U P E 2
F507 F 0.4822(9) 1.3590(6) 1.0248(3) 0.087(4) Uani 0.360(7) 1 d . U P F 2
F508 F 0.4864(9) 1.2662(5) 1.0603(3) 0.092(4) Uani 0.360(7) 1 d . U P F 2
F509 F 0.6152(6) 1.3539(7) 1.0531(3) 0.103(5) Uani 0.360(7) 1 d . U P F 2
F510 F 0.7797(11) 1.1966(14) 0.9077(5) 0.078(4) Uani 0.43(4) 1 d . U P G 2
F511 F 0.8044(8) 1.2001(14) 0.9754(4) 0.087(5) Uani 0.43(4) 1 d . U P G 2
F512 F 0.7263(8) 1.0927(4) 0.9379(8) 0.068(4) Uani 0.43(4) 1 d . U P G 2
F513 F 0.2829(18) 1.0310(9) 0.7282(4) 0.079(5) Uani 0.38(3) 1 d . U P H 2
F514 F 0.3776(10) 0.9572(14) 0.7132(3) 0.069(4) Uani 0.38(3) 1 d . U P H 2
F515 F 0.2343(12) 0.9062(11) 0.7332(4) 0.098(6) Uani 0.38(3) 1 d . U P H 2
C401 C 0.4068(2) 1.23103(19) 0.85811(11) 0.0219(7) Uani 1 1 d . . . . .
C402 C 0.4501(2) 1.23840(19) 0.81807(11) 0.0229(7) Uani 1 1 d . . . . .
H402 H 0.4709 1.1952 0.8046 0.027 Uiso 1 1 calc R . . . .
C403 C 0.4635(2) 1.30774(19) 0.79735(11) 0.0252(7) Uani 1 1 d . . . . .
C404 C 0.4388(3) 1.3729(2) 0.81708(12) 0.0309(8) Uani 1 1 d . . . . .
H404 H 0.4488 1.4203 0.8033 0.037 Uiso 1 1 calc R . . . .
C405 C 0.3989(3) 1.3682(2) 0.85750(12) 0.0296(8) Uani 1 1 d . . . . .
C406 C 0.3826(3) 1.2983(2) 0.87679(12) 0.0269(8) Uani 1 1 d . . . . .
H406 H 0.3535 1.2960 0.9041 0.032 Uiso 1 1 calc R . . . .
C407 C 0.5074(3) 1.3110(2) 0.75404(12) 0.0352(9) Uani 1 1 d . . . . .
C408 C 0.3731(4) 1.4393(3) 0.87958(14) 0.0427(11) Uani 1 1 d . . . . .
C409 C 0.4801(2) 1.18025(19) 0.92358(11) 0.0235(7) Uani 1 1 d . . . . .
C410 C 0.4734(3) 1.2298(2) 0.96116(12) 0.0279(8) Uani 1 1 d . . . . .
H410 H 0.4142 1.2430 0.9657 0.033 Uiso 1 1 calc R . . . .
C411 C 0.5500(3) 1.2604(2) 0.99222(12) 0.0359(9) Uani 1 1 d . . . . .
C412 C 0.6361(3) 1.2409(2) 0.98728(13) 0.0396(10) Uani 1 1 d . . . . .
H412 H 0.6883 1.2608 1.0085 0.047 Uiso 1 1 calc R . . . .
C413 C 0.6450(3) 1.1916(2) 0.95072(12) 0.0338(9) Uani 1 1 d . . . . .
C414 C 0.5695(3) 1.1630(2) 0.91934(12) 0.0277(8) Uani 1 1 d . . . . .
H414 H 0.5786 1.1307 0.8941 0.033 Uiso 1 1 calc R . . . .
C415 C 0.5390(3) 1.3149(3) 1.03033(15) 0.0625(15) Uani 1 1 d . . . . .
C416 C 0.7391(3) 1.1705(2) 0.94369(13) 0.0495(12) Uani 1 1 d . . . . .
C417 C 0.3900(2) 1.0706(2) 0.85568(12) 0.0246(7) Uani 1 1 d . . . . .
C418 C 0.3529(3) 1.0539(2) 0.81265(12) 0.0279(8) Uani 1 1 d . . . . .
H418 H 0.3290 1.0927 0.8003 0.033 Uiso 1 1 calc R . . . .
C419 C 0.3493(3) 0.9834(2) 0.78714(13) 0.0330(9) Uani 1 1 d . . . . .
C420 C 0.3812(3) 0.9243(2) 0.80441(15) 0.0400(10) Uani 1 1 d . . . . .
H420 H 0.3799 0.8760 0.7870 0.048 Uiso 1 1 calc R . . . .
C421 C 0.4145(3) 0.9374(2) 0.84725(14) 0.0347(9) Uani 1 1 d . . . . .
C422 C 0.4189(2) 1.0089(2) 0.87255(13) 0.0273(8) Uani 1 1 d . . . . .
H422 H 0.4420 1.0161 0.9021 0.033 Uiso 1 1 calc R . . . .
C423 C 0.3114(3) 0.9706(2) 0.74015(15) 0.0500(12) Uani 1 1 d . . . . .
C424 C 0.4444(3) 0.8741(2) 0.86794(17) 0.0468(11) Uani 1 1 d . . . . .
C425 C 0.2851(2) 1.13344(19) 0.90752(11) 0.0214(7) Uani 1 1 d . . . . .
C426 C 0.2038(2) 1.1467(2) 0.88737(11) 0.0231(7) Uani 1 1 d . . . . .
H426 H 0.2115 1.1715 0.8613 0.028 Uiso 1 1 calc R . . . .
C427 C 0.1118(3) 1.1247(2) 0.90413(11) 0.0234(7) Uani 1 1 d . . . . .
C428 C 0.0978(3) 1.08789(19) 0.94182(11) 0.0248(7) Uani 1 1 d . . . . .
H428 H 0.0355 1.0731 0.9536 0.030 Uiso 1 1 calc R . . . .
C429 C 0.1772(3) 1.07314(19) 0.96194(11) 0.0233(7) Uani 1 1 d . . . . .
C430 C 0.2685(2) 1.09521(19) 0.94518(11) 0.0221(7) Uani 1 1 d . . . . .
H430 H 0.3214 1.0840 0.9597 0.027 Uiso 1 1 calc R . . . .
C431 C 0.0279(3) 1.1379(2) 0.88015(12) 0.0331(9) Uani 1 1 d . . . . .
C432 C 0.1618(3) 1.0293(2) 1.00115(13) 0.0332(9) Uani 1 1 d . . . . .
B400 B 0.3915(3) 1.1533(2) 0.88574(13) 0.0223(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C2 2.092(3) . ?
Ir1 C11 2.076(3) . ?
Ir1 C26 2.075(3) . ?
Ir1 C41 2.118(3) . ?
F8 C3 1.362(4) . ?
F9 C5 1.363(5) . ?
F10 C7 1.357(4) . ?
O18 C13 1.358(5) . ?
O18 C17 1.452(6) . ?
O21 C14 1.367(5) . ?
O21 C20 1.455(5) . ?
O33 C28 1.358(4) . ?
O33 C32 1.444(5) . ?
O36 C29 1.352(4) . ?
O36 C35 1.428(5) . ?
O48 C43 1.347(4) . ?
O48 C47 1.446(5) . ?
O51 C44 1.357(4) . ?
O51 C50 1.451(5) . ?
N12 C11 1.382(4) . ?
N12 C13 1.397(5) . ?
N12 C16 1.501(4) . ?
N15 C11 1.369(4) . ?
N15 C14 1.373(4) . ?
N15 C19 1.485(4) . ?
N27 C26 1.371(4) . ?
N27 C28 1.391(4) . ?
N27 C31 1.500(5) . ?
N30 C26 1.378(4) . ?
N30 C29 1.383(4) . ?
N30 C34 1.493(4) . ?
N42 C41 1.387(4) . ?
N42 C43 1.381(4) . ?
N42 C46 1.513(4) . ?
N45 C41 1.389(4) . ?
N45 C44 1.395(4) . ?
N45 C49 1.513(4) . ?
C2 C3 1.377(5) . ?
C2 C7 1.396(5) . ?
C3 C4 1.387(5) . ?
C4 C5 1.381(6) . ?
C5 C6 1.373(6) . ?
C6 C7 1.387(5) . ?
C13 C14 1.320(6) . ?
C16 C17 1.536(5) . ?
C16 C22 1.527(5) . ?
C16 C23 1.510(6) . ?
C19 C20 1.540(5) . ?
C19 C24 1.512(6) . ?
C19 C25 1.534(5) . ?
C28 C29 1.334(5) . ?
C31 C32 1.555(5) . ?
C31 C37 1.529(5) . ?
C31 C38 1.517(5) . ?
C34 C35 1.557(5) . ?
C34 C39 1.511(5) . ?
C34 C40 1.506(5) . ?
C43 C44 1.324(5) . ?
C46 C47 1.537(5) . ?
C46 C52 1.532(5) . ?
C46 C53 1.503(5) . ?
C49 C50 1.540(5) . ?
C49 C54 1.520(5) . ?
C49 C55 1.500(5) . ?
Ir10 C102 2.089(4) . ?
Ir10 C111 2.096(4) . ?
Ir10 C126 2.073(3) . ?
Ir10 C141 2.109(4) . ?
F108 C103 1.357(4) . ?
F109 C105 1.348(5) . ?
F110 C107 1.359(4) . ?
O21B C20B 1.467(8) . ?
O21B C114 1.365(7) . ?
O48B C43B 1.362(7) . ?
O48B C47B 1.458(7) . ?
O51B C44B 1.368(6) . ?
O51B C50B 1.452(7) . ?
O118 C113 1.355(5) . ?
O118 C117 1.462(5) . ?
O121 C114 1.369(5) . ?
O121 C120 1.465(7) . ?
O133 C128 1.356(4) . ?
O133 C132 1.453(5) . ?
O136 C129 1.360(4) . ?
O136 C135 1.443(5) . ?
O148 C143 1.364(6) . ?
O148 C147 1.457(6) . ?
O151 C144 1.364(5) . ?
O151 C150 1.447(6) . ?
N42B C43B 1.384(7) . ?
N42B C46B 1.503(7) . ?
N42B C141 1.399(7) . ?
N45B C44B 1.392(7) . ?
N45B C49B 1.529(7) . ?
N45B C141 1.415(6) . ?
N112 C111 1.373(4) . ?
N112 C113 1.395(4) . ?
N112 C116 1.514(4) . ?
N115 C111 1.374(4) . ?
N115 C114 1.385(5) . ?
N115 C119 1.483(5) . ?
N127 C126 1.373(4) . ?
N127 C128 1.387(4) . ?
N127 C131 1.513(4) . ?
N130 C126 1.374(4) . ?
N130 C129 1.387(5) . ?
N130 C134 1.497(4) . ?
N142 C141 1.369(6) . ?
N142 C143 1.380(6) . ?
N142 C146 1.494(6) . ?
N145 C141 1.379(5) . ?
N145 C144 1.378(6) . ?
N145 C149 1.491(6) . ?
C20B C119 1.607(7) . ?
C24B C119 1.516(6) . ?
C25B C119 1.531(7) . ?
C43B C44B 1.316(8) . ?
C46B C47B 1.544(7) . ?
C46B C52B 1.518(7) . ?
C46B C53B 1.514(7) . ?
C49B C50B 1.556(7) . ?
C49B C54B 1.535(7) . ?
C49B C55B 1.521(6) . ?
C102 C103 1.397(5) . ?
C102 C107 1.392(5) . ?
C103 C104 1.382(5) . ?
C104 C105 1.372(6) . ?
C105 C106 1.370(6) . ?
C106 C107 1.377(6) . ?
C113 C114 1.316(5) . ?
C116 C117 1.527(5) . ?
C116 C122 1.510(5) . ?
C116 C123 1.533(5) . ?
C119 C120 1.502(6) . ?
C119 C124 1.559(5) . ?
C119 C125 1.502(6) . ?
C128 C129 1.322(5) . ?
C131 C132 1.536(5) . ?
C131 C137 1.531(5) . ?
C131 C138 1.499(6) . ?
C134 C135 1.541(5) . ?
C134 C139 1.529(5) . ?
C134 C140 1.518(5) . ?
C143 C144 1.322(7) . ?
C146 C147 1.545(6) . ?
C146 C152 1.518(6) . ?
C146 C153 1.514(6) . ?
C149 C150 1.521(6) . ?
C149 C154 1.486(6) . ?
C149 C155 1.532(6) . ?
F201 C207 1.336(5) . ?
F202 C207 1.328(5) . ?
F203 C207 1.332(5) . ?
F204 C208 1.286(5) . ?
F205 C208 1.320(5) . ?
F206 C208 1.357(5) . ?
F207 C215 1.328(5) . ?
F208 C215 1.344(5) . ?
F209 C215 1.326(5) . ?
F210 C216 1.298(5) . ?
F211 C216 1.332(5) . ?
F212 C216 1.325(5) . ?
F213 C223 1.313(5) . ?
F214 C223 1.362(5) . ?
F215 C223 1.341(5) . ?
F216 C224 1.318(7) . ?
F217 C224 1.352(6) . ?
F218 C224 1.331(6) . ?
F219 C231 1.304(6) . ?
F220 C231 1.324(5) . ?
F221 C231 1.315(6) . ?
F222 C232 1.325(6) . ?
F223 C232 1.317(6) . ?
F224 C232 1.313(6) . ?
F304 C208 1.294(5) . ?
F305 C208 1.300(5) . ?
F306 C208 1.356(5) . ?
F313 C223 1.296(6) . ?
F314 C223 1.358(6) . ?
F315 C223 1.327(6) . ?
C201 C202 1.403(5) . ?
C201 C206 1.394(5) . ?
C201 B200 1.642(6) . ?
C202 C203 1.389(5) . ?
C203 C204 1.376(5) . ?
C203 C207 1.501(5) . ?
C204 C205 1.382(5) . ?
C205 C206 1.393(5) . ?
C205 C208 1.497(5) . ?
C209 C210 1.401(5) . ?
C209 C214 1.397(5) . ?
C209 B200 1.630(6) . ?
C210 C211 1.388(5) . ?
C211 C212 1.377(5) . ?
C211 C215 1.500(5) . ?
C212 C213 1.384(5) . ?
C213 C214 1.389(5) . ?
C213 C216 1.501(6) . ?
C217 C218 1.400(6) . ?
C217 C222 1.381(6) . ?
C217 B200 1.647(6) . ?
C218 C219 1.382(5) . ?
C219 C220 1.387(6) . ?
C219 C223 1.482(6) . ?
C220 C221 1.373(6) . ?
C221 C222 1.396(6) . ?
C221 C224 1.486(7) . ?
C225 C226 1.398(6) . ?
C225 C230 1.402(5) . ?
C225 B200 1.641(6) . ?
C226 C227 1.398(5) . ?
C227 C228 1.380(6) . ?
C227 C231 1.479(7) . ?
C228 C229 1.375(7) . ?
C229 C230 1.394(5) . ?
C229 C232 1.491(7) . ?
F401 C407 1.301(4) . ?
F402 C407 1.331(4) . ?
F403 C407 1.318(4) . ?
F404 C408 1.313(5) . ?
F405 C408 1.342(5) . ?
F406 C408 1.339(5) . ?
F407 C415 1.291(5) . ?
F408 C415 1.405(5) . ?
F409 C415 1.280(5) . ?
F410 C416 1.323(6) . ?
F411 C416 1.312(6) . ?
F412 C416 1.315(6) . ?
F413 C423 1.336(5) . ?
F414 C423 1.313(5) . ?
F415 C423 1.339(6) . ?
F416 C424 1.331(5) . ?
F417 C424 1.324(5) . ?
F418 C424 1.324(5) . ?
F419 C431 1.316(5) . ?
F420 C431 1.298(4) . ?
F421 C431 1.334(5) . ?
F422 C432 1.344(5) . ?
F423 C432 1.343(5) . ?
F424 C432 1.343(4) . ?
F501 C407 1.303(7) . ?
F502 C407 1.325(7) . ?
F503 C407 1.314(7) . ?
F507 C415 1.288(6) . ?
F508 C415 1.411(6) . ?
F509 C415 1.270(6) . ?
F510 C416 1.333(6) . ?
F511 C416 1.302(6) . ?
F512 C416 1.317(6) . ?
F513 C423 1.319(6) . ?
F514 C423 1.328(6) . ?
F515 C423 1.336(6) . ?
C401 C402 1.400(5) . ?
C401 C406 1.392(5) . ?
C401 B400 1.649(5) . ?
C402 C403 1.400(5) . ?
C403 C404 1.376(5) . ?
C403 C407 1.493(5) . ?
C404 C405 1.387(5) . ?
C405 C406 1.383(5) . ?
C405 C408 1.498(5) . ?
C409 C410 1.400(5) . ?
C409 C414 1.400(5) . ?
C409 B400 1.644(5) . ?
C410 C411 1.393(5) . ?
C411 C412 1.378(6) . ?
C411 C415 1.480(6) . ?
C412 C413 1.381(6) . ?
C413 C414 1.387(5) . ?
C413 C416 1.509(6) . ?
C417 C418 1.396(5) . ?
C417 C422 1.404(5) . ?
C417 B400 1.634(5) . ?
C418 C419 1.384(5) . ?
C419 C420 1.391(6) . ?
C419 C423 1.516(6) . ?
C420 C421 1.376(6) . ?
C421 C422 1.392(5) . ?
C421 C424 1.491(6) . ?
C425 C426 1.397(5) . ?
C425 C430 1.396(5) . ?
C425 B400 1.643(5) . ?
C426 C427 1.395(5) . ?
C427 C428 1.383(5) . ?
C427 C431 1.485(5) . ?
C428 C429 1.386(5) . ?
C429 C430 1.385(5) . ?
C429 C432 1.491(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Ir1 C41 178.94(13) . . ?
C11 Ir1 C2 86.39(13) . . ?
C11 Ir1 C41 93.16(12) . . ?
C26 Ir1 C2 86.25(12) . . ?
C26 Ir1 C11 172.57(12) . . ?
C26 Ir1 C41 94.21(12) . . ?
C13 O18 C17 103.3(3) . . ?
C14 O21 C20 103.4(3) . . ?
C28 O33 C32 103.3(3) . . ?
C29 O36 C35 106.0(3) . . ?
C43 O48 C47 102.9(3) . . ?
C44 O51 C50 103.0(3) . . ?
C11 N12 C13 111.2(3) . . ?
C11 N12 C16 141.1(3) . . ?
C13 N12 C16 105.9(3) . . ?
C11 N15 C14 113.2(3) . . ?
C11 N15 C19 137.7(3) . . ?
C14 N15 C19 109.1(3) . . ?
C26 N27 C28 112.5(3) . . ?
C26 N27 C31 140.9(3) . . ?
C28 N27 C31 106.5(3) . . ?
C26 N30 C29 112.5(3) . . ?
C26 N30 C34 138.8(3) . . ?
C29 N30 C34 108.6(3) . . ?
C41 N42 C46 139.6(3) . . ?
C43 N42 C41 113.9(3) . . ?
C43 N42 C46 106.5(3) . . ?
C41 N45 C44 112.5(3) . . ?
C41 N45 C49 141.4(3) . . ?
C44 N45 C49 106.0(3) . . ?
C3 C2 Ir1 124.2(3) . . ?
C3 C2 C7 110.7(3) . . ?
C7 C2 Ir1 125.1(3) . . ?
F8 C3 C2 118.4(3) . . ?
F8 C3 C4 113.9(4) . . ?
C2 C3 C4 127.7(4) . . ?
C5 C4 C3 115.8(4) . . ?
F9 C5 C4 118.4(4) . . ?
F9 C5 C6 119.0(4) . . ?
C6 C5 C4 122.6(4) . . ?
C5 C6 C7 116.0(4) . . ?
F10 C7 C2 118.5(3) . . ?
F10 C7 C6 114.3(4) . . ?
C6 C7 C2 127.1(4) . . ?
N12 C11 Ir1 132.4(2) . . ?
N15 C11 Ir1 126.0(2) . . ?
N15 C11 N12 101.5(3) . . ?
O18 C13 N12 113.8(3) . . ?
C14 C13 O18 138.8(4) . . ?
C14 C13 N12 107.4(3) . . ?
O21 C14 N15 112.9(3) . . ?
C13 C14 O21 140.4(4) . . ?
C13 C14 N15 106.7(3) . . ?
N12 C16 C17 97.4(3) . . ?
N12 C16 C22 109.1(3) . . ?
N12 C16 C23 117.1(3) . . ?
C22 C16 C17 108.3(3) . . ?
C23 C16 C17 112.4(4) . . ?
C23 C16 C22 111.5(3) . . ?
O18 C17 C16 105.4(3) . . ?
N15 C19 C20 98.2(3) . . ?
N15 C19 C24 111.8(3) . . ?
N15 C19 C25 110.8(3) . . ?
C24 C19 C20 110.7(4) . . ?
C24 C19 C25 113.8(3) . . ?
C25 C19 C20 110.4(3) . . ?
O21 C20 C19 106.1(3) . . ?
N27 C26 Ir1 128.2(2) . . ?
N27 C26 N30 101.6(3) . . ?
N30 C26 Ir1 130.2(3) . . ?
O33 C28 N27 113.9(3) . . ?
C29 C28 O33 139.5(3) . . ?
C29 C28 N27 106.5(3) . . ?
O36 C29 N30 114.5(3) . . ?
C28 C29 O36 138.6(3) . . ?
C28 C29 N30 106.9(3) . . ?
N27 C31 C32 97.6(3) . . ?
N27 C31 C37 110.2(3) . . ?
N27 C31 C38 115.1(3) . . ?
C37 C31 C32 107.9(3) . . ?
C38 C31 C32 112.4(3) . . ?
C38 C31 C37 112.6(3) . . ?
O33 C32 C31 105.0(3) . . ?
N30 C34 C35 100.0(3) . . ?
N30 C34 C39 111.0(3) . . ?
N30 C34 C40 112.3(3) . . ?
C39 C34 C35 110.2(3) . . ?
C40 C34 C35 109.1(3) . . ?
C40 C34 C39 113.4(3) . . ?
O36 C35 C34 108.9(3) . . ?
N42 C41 Ir1 127.5(2) . . ?
N42 C41 N45 100.0(3) . . ?
N45 C41 Ir1 132.5(2) . . ?
O48 C43 N42 115.4(3) . . ?
C44 C43 O48 138.2(3) . . ?
C44 C43 N42 106.3(3) . . ?
O51 C44 N45 114.7(3) . . ?
C43 C44 O51 138.0(3) . . ?
C43 C44 N45 107.3(3) . . ?
N42 C46 C47 98.6(3) . . ?
N42 C46 C52 110.2(3) . . ?
C52 C46 C47 109.8(3) . . ?
C53 C46 N42 113.5(3) . . ?
C53 C46 C47 110.8(3) . . ?
C53 C46 C52 113.0(3) . . ?
O48 C47 C46 107.0(3) . . ?
N45 C49 C50 98.5(3) . . ?
N45 C49 C54 110.1(3) . . ?
C54 C49 C50 109.3(3) . . ?
C55 C49 N45 116.2(3) . . ?
C55 C49 C50 109.9(3) . . ?
C55 C49 C54 111.9(3) . . ?
O51 C50 C49 106.2(3) . . ?
C102 Ir10 C111 85.08(14) . . ?
C102 Ir10 C141 178.80(13) . . ?
C111 Ir10 C141 95.60(13) . . ?
C126 Ir10 C102 86.76(13) . . ?
C126 Ir10 C111 171.16(14) . . ?
C126 Ir10 C141 92.62(12) . . ?
C114 O21B C20B 94.4(8) . . ?
C43B O48B C47B 102.3(7) . . ?
C44B O51B C50B 104.6(6) . . ?
C113 O118 C117 102.9(3) . . ?
C114 O121 C120 105.6(6) . . ?
C128 O133 C132 102.9(3) . . ?
C129 O136 C135 103.7(3) . . ?
C143 O148 C147 103.9(5) . . ?
C144 O151 C150 103.2(4) . . ?
C43B N42B C46B 103.0(6) . . ?
C43B N42B C141 120.0(7) . . ?
C141 N42B C46B 137.0(7) . . ?
C44B N45B C49B 102.2(5) . . ?
C44B N45B C141 120.1(6) . . ?
C141 N45B C49B 137.7(7) . . ?
C111 N112 C113 112.1(3) . . ?
C111 N112 C116 141.8(3) . . ?
C113 N112 C116 105.2(3) . . ?
C111 N115 C114 113.0(3) . . ?
C111 N115 C119 137.3(3) . . ?
C114 N115 C119 109.1(3) . . ?
C126 N127 C128 112.5(3) . . ?
C126 N127 C131 140.4(3) . . ?
C128 N127 C131 106.0(3) . . ?
C126 N130 C129 112.4(3) . . ?
C126 N130 C134 138.8(3) . . ?
C129 N130 C134 108.7(3) . . ?
C141 N142 C143 108.9(5) . . ?
C141 N142 C146 140.5(6) . . ?
C143 N142 C146 110.6(5) . . ?
C141 N145 C149 143.9(5) . . ?
C144 N145 C141 107.9(4) . . ?
C144 N145 C149 108.2(4) . . ?
O21B C20B C119 112.9(8) . . ?
O48B C43B N42B 117.9(6) . . ?
C44B C43B O48B 136.6(7) . . ?
C44B C43B N42B 105.4(6) . . ?
O51B C44B N45B 117.1(6) . . ?
C43B C44B O51B 139.4(7) . . ?
C43B C44B N45B 103.5(6) . . ?
N42B C46B C47B 102.8(7) . . ?
N42B C46B C52B 109.0(11) . . ?
N42B C46B C53B 112.1(16) . . ?
C52B C46B C47B 110.3(6) . . ?
C53B C46B C47B 109.7(6) . . ?
C53B C46B C52B 112.4(16) . . ?
O48B C47B C46B 104.5(7) . . ?
N45B C49B C50B 102.6(5) . . ?
N45B C49B C54B 107.1(5) . . ?
C54B C49B C50B 107.2(5) . . ?
C55B C49B N45B 118.4(6) . . ?
C55B C49B C50B 108.6(5) . . ?
C55B C49B C54B 112.0(7) . . ?
O51B C50B C49B 103.1(5) . . ?
C103 C102 Ir10 123.7(3) . . ?
C107 C102 Ir10 126.3(3) . . ?
C107 C102 C103 110.0(3) . . ?
F108 C103 C102 118.0(3) . . ?
F108 C103 C104 114.7(3) . . ?
C104 C103 C102 127.3(4) . . ?
C105 C104 C103 116.3(4) . . ?
F109 C105 C104 117.9(4) . . ?
F109 C105 C106 119.7(4) . . ?
C106 C105 C104 122.4(4) . . ?
C105 C106 C107 116.4(4) . . ?
F110 C107 C102 117.4(3) . . ?
F110 C107 C106 114.9(3) . . ?
C106 C107 C102 127.6(4) . . ?
N112 C111 Ir10 131.2(3) . . ?
N112 C111 N115 101.1(3) . . ?
N115 C111 Ir10 125.0(2) . . ?
O118 C113 N112 114.0(3) . . ?
C114 C113 O118 138.8(4) . . ?
C114 C113 N112 107.2(3) . . ?
O21B C114 N115 120.0(6) . . ?
O121 C114 N115 109.4(4) . . ?
C113 C114 O21B 132.7(6) . . ?
C113 C114 O121 144.2(4) . . ?
C113 C114 N115 106.5(3) . . ?
N112 C116 C117 97.0(3) . . ?
N112 C116 C123 109.2(3) . . ?
C117 C116 C123 109.0(3) . . ?
C122 C116 N112 115.8(3) . . ?
C122 C116 C117 111.9(3) . . ?
C122 C116 C123 112.7(3) . . ?
O118 C117 C116 105.0(3) . . ?
N115 C119 C20B 93.0(5) . . ?
N115 C119 C24B 112.1(5) . . ?
N115 C119 C25B 112.6(7) . . ?
N115 C119 C120 101.1(4) . . ?
N115 C119 C124 108.3(3) . . ?
N115 C119 C125 111.5(4) . . ?
C24B C119 C20B 106.0(5) . . ?
C24B C119 C25B 122.8(8) . . ?
C25B C119 C20B 105.4(5) . . ?
C120 C119 C124 111.2(4) . . ?
C120 C119 C125 115.2(4) . . ?
C125 C119 C124 109.2(5) . . ?
O121 C120 C119 103.6(4) . . ?
N127 C126 Ir10 128.4(2) . . ?
N127 C126 N130 101.3(3) . . ?
N130 C126 Ir10 130.2(2) . . ?
O133 C128 N127 114.1(3) . . ?
C129 C128 O133 139.0(3) . . ?
C129 C128 N127 106.8(3) . . ?
O136 C129 N130 113.4(3) . . ?
C128 C129 O136 139.8(4) . . ?
C128 C129 N130 106.8(3) . . ?
N127 C131 C132 96.6(3) . . ?
N127 C131 C137 109.2(3) . . ?
C137 C131 C132 110.0(3) . . ?
C138 C131 N127 117.1(3) . . ?
C138 C131 C132 111.8(3) . . ?
C138 C131 C137 111.3(4) . . ?
O133 C132 C131 105.5(3) . . ?
N130 C134 C135 98.3(3) . . ?
N130 C134 C139 112.6(3) . . ?
N130 C134 C140 111.6(3) . . ?
C139 C134 C135 108.7(3) . . ?
C140 C134 C135 111.1(3) . . ?
C140 C134 C139 113.4(3) . . ?
O136 C135 C134 108.0(3) . . ?
N42B C141 Ir10 129.2(4) . . ?
N42B C141 N45B 91.0(6) . . ?
N45B C141 Ir10 138.3(4) . . ?
N142 C141 Ir10 125.8(3) . . ?
N142 C141 N145 106.2(4) . . ?
N145 C141 Ir10 127.3(3) . . ?
O148 C143 N142 111.1(5) . . ?
C144 C143 O148 140.6(5) . . ?
C144 C143 N142 107.9(5) . . ?
O151 C144 N145 112.9(5) . . ?
C143 C144 O151 137.9(5) . . ?
C143 C144 N145 109.1(5) . . ?
N142 C146 C147 95.4(5) . . ?
N142 C146 C152 109.4(8) . . ?
N142 C146 C153 115.3(11) . . ?
C152 C146 C147 110.3(5) . . ?
C153 C146 C147 109.3(5) . . ?
C153 C146 C152 115.4(12) . . ?
O148 C147 C146 106.6(5) . . ?
N145 C149 C150 98.5(4) . . ?
N145 C149 C155 102.8(4) . . ?
C150 C149 C155 110.4(4) . . ?
C154 C149 N145 119.4(5) . . ?
C154 C149 C150 113.7(4) . . ?
C154 C149 C155 110.9(5) . . ?
O151 C150 C149 106.7(4) . . ?
C202 C201 B200 124.3(3) . . ?
C206 C201 C202 116.1(3) . . ?
C206 C201 B200 119.5(3) . . ?
C203 C202 C201 121.8(3) . . ?
C202 C203 C207 120.0(4) . . ?
C204 C203 C202 120.9(4) . . ?
C204 C203 C207 119.1(4) . . ?
C203 C204 C205 118.4(4) . . ?
C204 C205 C206 120.8(4) . . ?
C204 C205 C208 119.1(3) . . ?
C206 C205 C208 120.1(3) . . ?
C205 C206 C201 121.9(4) . . ?
F201 C207 C203 112.5(3) . . ?
F202 C207 F201 105.7(4) . . ?
F202 C207 F203 106.7(4) . . ?
F202 C207 C203 113.1(3) . . ?
F203 C207 F201 106.3(3) . . ?
F203 C207 C203 112.1(4) . . ?
F204 C208 F205 107.5(5) . . ?
F204 C208 F206 105.8(5) . . ?
F204 C208 C205 116.0(4) . . ?
F205 C208 F206 102.4(4) . . ?
F205 C208 C205 112.6(4) . . ?
F206 C208 C205 111.5(4) . . ?
F304 C208 F305 109.6(5) . . ?
F304 C208 F306 103.4(5) . . ?
F304 C208 C205 114.6(4) . . ?
F305 C208 F306 104.0(4) . . ?
F305 C208 C205 114.3(4) . . ?
F306 C208 C205 109.8(4) . . ?
C210 C209 B200 123.5(3) . . ?
C214 C209 C210 115.0(4) . . ?
C214 C209 B200 121.4(3) . . ?
C211 C210 C209 122.7(4) . . ?
C210 C211 C215 118.1(4) . . ?
C212 C211 C210 120.9(3) . . ?
C212 C211 C215 120.9(4) . . ?
C211 C212 C213 117.9(4) . . ?
C212 C213 C214 120.9(4) . . ?
C212 C213 C216 120.1(4) . . ?
C214 C213 C216 119.0(4) . . ?
C213 C214 C209 122.5(3) . . ?
F207 C215 F208 105.5(4) . . ?
F207 C215 C211 113.3(4) . . ?
F208 C215 C211 111.8(4) . . ?
F209 C215 F207 107.1(4) . . ?
F209 C215 F208 105.7(4) . . ?
F209 C215 C211 112.8(3) . . ?
F210 C216 F211 108.0(4) . . ?
F210 C216 F212 105.3(4) . . ?
F210 C216 C213 113.7(4) . . ?
F211 C216 C213 111.8(4) . . ?
F212 C216 F211 104.0(4) . . ?
F212 C216 C213 113.3(4) . . ?
C218 C217 B200 118.9(4) . . ?
C222 C217 C218 115.5(4) . . ?
C222 C217 B200 125.5(4) . . ?
C219 C218 C217 123.5(4) . . ?
C218 C219 C220 119.3(4) . . ?
C218 C219 C223 121.4(4) . . ?
C220 C219 C223 119.4(3) . . ?
C221 C220 C219 118.8(4) . . ?
C220 C221 C222 120.9(4) . . ?
C220 C221 C224 120.1(4) . . ?
C222 C221 C224 118.9(4) . . ?
C217 C222 C221 122.0(4) . . ?
F213 C223 F214 106.6(4) . . ?
F213 C223 F215 106.4(4) . . ?
F213 C223 C219 114.8(5) . . ?
F214 C223 C219 114.0(3) . . ?
F215 C223 F214 102.2(4) . . ?
F215 C223 C219 111.8(4) . . ?
F313 C223 F314 106.7(5) . . ?
F313 C223 F315 110.9(6) . . ?
F313 C223 C219 114.3(6) . . ?
F314 C223 C219 109.3(5) . . ?
F315 C223 F314 104.4(5) . . ?
F315 C223 C219 110.7(5) . . ?
F216 C224 F217 105.4(4) . . ?
F216 C224 F218 106.8(6) . . ?
F216 C224 C221 113.8(4) . . ?
F217 C224 C221 112.3(5) . . ?
F218 C224 F217 105.3(4) . . ?
F218 C224 C221 112.5(5) . . ?
C226 C225 C230 116.0(4) . . ?
C226 C225 B200 124.0(4) . . ?
C230 C225 B200 119.9(4) . . ?
C227 C226 C225 121.8(4) . . ?
C226 C227 C231 119.5(4) . . ?
C228 C227 C226 120.6(4) . . ?
C228 C227 C231 119.7(4) . . ?
C229 C228 C227 119.0(4) . . ?
C228 C229 C230 120.4(4) . . ?
C228 C229 C232 121.0(4) . . ?
C230 C229 C232 118.5(5) . . ?
C229 C230 C225 122.1(4) . . ?
F219 C231 F220 104.8(4) . . ?
F219 C231 F221 105.3(5) . . ?
F219 C231 C227 114.5(4) . . ?
F220 C231 C227 113.7(5) . . ?
F221 C231 F220 104.2(4) . . ?
F221 C231 C227 113.3(4) . . ?
F222 C232 C229 113.3(4) . . ?
F223 C232 F222 105.0(5) . . ?
F223 C232 C229 112.8(4) . . ?
F224 C232 F222 105.7(4) . . ?
F224 C232 F223 106.3(5) . . ?
F224 C232 C229 113.0(5) . . ?
C201 B200 C217 111.1(3) . . ?
C209 B200 C201 105.4(3) . . ?
C209 B200 C217 113.2(3) . . ?
C209 B200 C225 111.3(3) . . ?
C225 B200 C201 111.0(3) . . ?
C225 B200 C217 105.0(3) . . ?
C402 C401 B400 125.3(3) . . ?
C406 C401 C402 115.7(3) . . ?
C406 C401 B400 118.8(3) . . ?
C401 C402 C403 121.8(3) . . ?
C402 C403 C407 119.2(3) . . ?
C404 C403 C402 120.5(3) . . ?
C404 C403 C407 120.3(3) . . ?
C403 C404 C405 118.9(3) . . ?
C404 C405 C408 119.3(3) . . ?
C406 C405 C404 120.0(3) . . ?
C406 C405 C408 120.7(3) . . ?
C405 C406 C401 123.1(3) . . ?
F401 C407 F402 104.9(3) . . ?
F401 C407 F403 107.9(4) . . ?
F401 C407 C403 113.4(3) . . ?
F402 C407 C403 112.4(3) . . ?
F403 C407 F402 104.3(3) . . ?
F403 C407 C403 113.0(3) . . ?
F501 C407 F502 105.7(6) . . ?
F501 C407 F503 106.8(6) . . ?
F501 C407 C403 114.1(6) . . ?
F502 C407 C403 111.5(6) . . ?
F503 C407 F502 104.9(6) . . ?
F503 C407 C403 113.2(6) . . ?
F404 C408 F405 105.6(4) . . ?
F404 C408 F406 108.4(4) . . ?
F404 C408 C405 113.4(3) . . ?
F405 C408 C405 112.4(4) . . ?
F406 C408 F405 104.4(3) . . ?
F406 C408 C405 112.1(4) . . ?
C410 C409 C414 115.3(3) . . ?
C410 C409 B400 120.5(3) . . ?
C414 C409 B400 123.9(3) . . ?
C411 C410 C409 122.7(4) . . ?
C410 C411 C415 119.8(3) . . ?
C412 C411 C410 120.2(4) . . ?
C412 C411 C415 120.0(3) . . ?
C411 C412 C413 118.5(4) . . ?
C412 C413 C414 121.0(4) . . ?
C412 C413 C416 120.0(3) . . ?
C414 C413 C416 119.0(3) . . ?
C413 C414 C409 122.2(3) . . ?
F407 C415 F408 99.7(4) . . ?
F407 C415 C411 115.2(4) . . ?
F408 C415 C411 108.5(4) . . ?
F409 C415 F407 112.2(5) . . ?
F409 C415 F408 101.5(5) . . ?
F409 C415 C411 117.1(4) . . ?
F507 C415 F508 99.9(5) . . ?
F507 C415 C411 116.7(5) . . ?
F508 C415 C411 106.5(4) . . ?
F509 C415 F507 111.2(6) . . ?
F509 C415 F508 101.7(5) . . ?
F509 C415 C411 117.8(5) . . ?
F410 C416 C413 111.6(5) . . ?
F411 C416 F410 106.1(5) . . ?
F411 C416 F412 106.5(5) . . ?
F411 C416 C413 112.6(4) . . ?
F412 C416 F410 106.2(5) . . ?
F412 C416 C413 113.3(5) . . ?
F510 C416 C413 111.8(5) . . ?
F511 C416 F510 106.5(6) . . ?
F511 C416 F512 107.6(6) . . ?
F511 C416 C413 113.6(5) . . ?
F512 C416 F510 104.3(5) . . ?
F512 C416 C413 112.4(5) . . ?
C418 C417 C422 115.5(3) . . ?
C418 C417 B400 122.4(3) . . ?
C422 C417 B400 122.0(3) . . ?
C419 C418 C417 122.9(4) . . ?
C418 C419 C420 120.2(4) . . ?
C418 C419 C423 120.1(3) . . ?
C420 C419 C423 119.8(3) . . ?
C421 C420 C419 118.4(4) . . ?
C420 C421 C422 121.0(4) . . ?
C420 C421 C424 120.5(4) . . ?
C422 C421 C424 118.5(4) . . ?
C421 C422 C417 121.9(4) . . ?
F413 C423 F415 105.9(5) . . ?
F413 C423 C419 111.2(4) . . ?
F414 C423 F413 107.6(4) . . ?
F414 C423 F415 106.4(5) . . ?
F414 C423 C419 113.3(4) . . ?
F415 C423 C419 112.1(4) . . ?
F513 C423 F514 108.3(6) . . ?
F513 C423 F515 106.3(6) . . ?
F513 C423 C419 113.3(5) . . ?
F514 C423 F515 106.3(6) . . ?
F514 C423 C419 111.5(5) . . ?
F515 C423 C419 110.7(5) . . ?
F416 C424 C421 112.9(3) . . ?
F417 C424 F416 104.6(4) . . ?
F417 C424 F418 107.5(4) . . ?
F417 C424 C421 113.4(4) . . ?
F418 C424 F416 105.8(4) . . ?
F418 C424 C421 112.0(4) . . ?
C426 C425 B400 122.1(3) . . ?
C430 C425 C426 116.0(3) . . ?
C430 C425 B400 121.6(3) . . ?
C427 C426 C425 122.4(3) . . ?
C426 C427 C431 119.5(3) . . ?
C428 C427 C426 120.3(3) . . ?
C428 C427 C431 120.1(3) . . ?
C427 C428 C429 118.2(3) . . ?
C428 C429 C432 118.5(3) . . ?
C430 C429 C428 121.2(3) . . ?
C430 C429 C432 120.2(3) . . ?
C429 C430 C425 121.9(3) . . ?
F419 C431 F421 103.4(3) . . ?
F419 C431 C427 114.2(3) . . ?
F420 C431 F419 106.7(4) . . ?
F420 C431 F421 106.5(4) . . ?
F420 C431 C427 112.8(3) . . ?
F421 C431 C427 112.5(3) . . ?
F422 C432 C429 112.9(3) . . ?
F423 C432 F422 105.8(3) . . ?
F423 C432 F424 104.8(3) . . ?
F423 C432 C429 113.0(3) . . ?
F424 C432 F422 107.0(3) . . ?
F424 C432 C429 112.7(3) . . ?
C409 B400 C401 104.9(3) . . ?
C417 B400 C401 113.6(3) . . ?
C417 B400 C409 112.8(3) . . ?
C417 B400 C425 104.5(3) . . ?
C425 B400 C401 110.3(3) . . ?
C425 B400 C409 110.8(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.258 0.756 0.550 169 31 ' '
2 0.139 0.369 0.372 7 0 ' '
3 0.500 1.000 1.000 85 5 ' '
4 0.423 0.309 0.551 8 1 ' '
5 0.576 0.690 0.449 8 1 ' '
6 0.742 0.244 0.450 169 31 ' '
7 0.861 0.631 0.628 7 0 ' '
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0109abc14
_database_code_depnum_ccdc_archive 'CCDC 1037618'
_audit_update_record             
;
2014-12-04 deposited with the CCDC.
2015-02-06 downloaded from the CCDC.
;

#====================================================================
# [Ir(IBioxMe4)3(NCMe)][BArF4]
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT301_0109abc14           
; 
PROBLEM: Main Residue  Disorder ............ Percentage =          6 Note   
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2014-10-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-4
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C35 H51 Ir N7 O6, C32 H12 B F24'
_chemical_formula_sum            'C67 H63 B F24 Ir N7 O6'
_chemical_formula_weight         1721.25
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.7820(2)
_cell_length_b                   20.0926(2)
_cell_length_c                   25.2535(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.1355(12)
_cell_angle_gamma                90
_cell_volume                     6991.72(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17947
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.0770
_cell_measurement_theta_min      3.4360
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    2.030
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            57568
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        27.878
_diffrn_reflns_theta_max         27.878
_diffrn_reflns_theta_min         3.382
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -52.00   58.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       25.7882  -57.0000  -30.0000 110

#__ type_ start__ end____ width___ exp.time_
  2 omega   -5.00  105.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       25.7882   38.0000  150.0000 110

#__ type_ start__ end____ width___ exp.time_
  3 omega   32.00  117.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       25.7882 -178.0000    0.0000 85

#__ type_ start__ end____ width___ exp.time_
  4 omega   -5.00   58.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       25.7882   38.0000  -30.0000 63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction: Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0359811000
_diffrn_orient_matrix_UB_12      -0.0016926000
_diffrn_orient_matrix_UB_13      0.0204188000
_diffrn_orient_matrix_UB_21      0.0244221000
_diffrn_orient_matrix_UB_22      -0.0252620000
_diffrn_orient_matrix_UB_23      -0.0141553000
_diffrn_orient_matrix_UB_31      0.0275216000
_diffrn_orient_matrix_UB_32      0.0246105000
_diffrn_orient_matrix_UB_33      -0.0131125000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12576
_reflns_number_total             16651
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.435
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1024
_refine_ls_number_reflns         16651
_refine_ls_number_restraints     360
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0425P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0967
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C208-F4A \\sim C208-F5A \\sim C208-F6A \\sim C208-F4 \\sim C208-F5 \\sim
C208-F6
 with sigma of 0.01
 F4A-F5A \\sim F5A-F6A \\sim F6A-F4A \\sim F4-F5 \\sim F5-F6 \\sim F6-F4
 with sigma of 0.01
 C205-F4A \\sim C205-F5A \\sim C205-F6A \\sim C205-F4 \\sim C205-F5 \\sim
C205-F6
 with sigma of 0.01
 C223-F13 \\sim C223-F14 \\sim C223-F15 \\sim C223-F13A \\sim C223-F14A \\sim
C223-F15A
 with sigma of 0.01
 F13-F14 \\sim F14-F15 \\sim F15-F13 \\sim F13A-F14A \\sim F14A-F15A \\sim
F15A-F13A
 with sigma of 0.01
 C219-F13 \\sim C219-F14 \\sim C219-F15 \\sim C219-F13A \\sim C219-F14A \\sim
C219-F15A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim F4 \\sim F4A \\sim F5 \\sim F5A \\sim F6 \\sim F6A
\\sim F7 \\sim F8 \\sim F9 \\sim F10 \\sim F11 \\sim F12 \\sim F13 \\sim F13A
\\sim F14 \\sim F14A \\sim F15 \\sim F15A \\sim F16 \\sim F17 \\sim F18 \\sim
F19 \\sim F20 \\sim F21 \\sim F22 \\sim F23 \\sim F24 \\sim C223: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.009
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F4A) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F6)
\\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F8) \\sim Ueq,
Uanis(F9) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F12)
\\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F13A) \\sim Ueq, Uanis(F14) \\sim Ueq,
Uanis(F14A) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F15A) \\sim Ueq, Uanis(F16)
\\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F19) \\sim Ueq,
Uanis(F20) \\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F23)
\\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(C223) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.009
4. Others
 Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(1)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(1)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(2)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C20(H20A,H20B), C32(H32A,H32B), C35(H35A,H35B), C47(H47A,
 H47B), C50(H50A,H50B)
5.b Aromatic/amide H refined with riding coordinates:
 C202(H202), C204(H204), C206(H206), C210(H210), C212(H212), C214(H214),
 C218(H218), C220(H220), C222(H222), C226(H226), C228(H228), C230(H230)
5.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C40(H40A,H40B,H40C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C), C55(H55A,H55B,H55C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.28144(2) 0.28612(2) 0.91732(2) 0.02220(5) Uani 1 1 d . . . . .
O18 O 0.3502(3) 0.02014(13) 0.90734(14) 0.0568(9) Uani 1 1 d . . . . .
O21 O 0.1464(3) 0.05599(18) 0.83463(17) 0.0759(12) Uani 1 1 d . . . . .
O33 O 0.3581(3) 0.55239(13) 0.89992(14) 0.0542(9) Uani 1 1 d . . . . .
O36 O 0.3673(2) 0.50663(13) 1.03014(13) 0.0512(9) Uani 1 1 d . . . . .
O48 O -0.0125(2) 0.22545(13) 1.04964(13) 0.0451(8) Uani 1 1 d . . . . .
O51 O -0.0763(2) 0.36022(15) 0.97835(12) 0.0472(8) Uani 1 1 d . . . . .
N2 N 0.4016(2) 0.28441(14) 0.87545(13) 0.0277(7) Uani 1 1 d . . . . .
N12 N 0.3260(3) 0.13367(14) 0.91370(13) 0.0330(8) Uani 1 1 d . . . . .
N15 N 0.2013(3) 0.15529(16) 0.86818(14) 0.0397(9) Uani 1 1 d . . . . .
N27 N 0.3240(2) 0.44028(15) 0.90130(13) 0.0334(8) Uani 1 1 d . . . . .
N30 N 0.3306(2) 0.41275(13) 0.98246(13) 0.0274(7) Uani 1 1 d . . . . .
N42 N 0.1168(2) 0.24669(14) 0.99541(12) 0.0264(7) Uani 1 1 d . . . . .
N45 N 0.0757(2) 0.33146(14) 0.95032(13) 0.0291(7) Uani 1 1 d . . . . .
C3 C 0.4697(3) 0.28328(18) 0.84933(17) 0.0344(9) Uani 1 1 d . . . . .
C4 C 0.5553(3) 0.2811(2) 0.8165(2) 0.0485(12) Uani 1 1 d . . . . .
H4A H 0.5382 0.2968 0.7807 0.073 Uiso 1 1 calc GR . . . .
H4B H 0.5793 0.2353 0.8147 0.073 Uiso 1 1 calc GR . . . .
H4C H 0.6058 0.3099 0.8319 0.073 Uiso 1 1 calc GR . . . .
C11 C 0.2695(3) 0.18707(19) 0.89846(16) 0.0318(9) Uani 1 1 d . . . . .
C13 C 0.2935(4) 0.07312(19) 0.89324(19) 0.0447(11) Uani 1 1 d . . . . .
C14 C 0.2158(4) 0.0873(2) 0.8650(2) 0.0493(12) Uani 1 1 d . . . . .
C16 C 0.4292(3) 0.12006(18) 0.93357(18) 0.0382(10) Uani 1 1 d . . . . .
C17 C 0.4141(4) 0.04647(19) 0.9480(2) 0.0470(12) Uani 1 1 d . . . . .
H17A H 0.4768 0.0223 0.9486 0.056 Uiso 1 1 calc R . . . .
H17B H 0.3844 0.0424 0.9832 0.056 Uiso 1 1 calc R . . . .
C19 C 0.1180(4) 0.1753(2) 0.8335(2) 0.0543(14) Uani 1 1 d . . . . .
C20 C 0.1075(5) 0.1098(3) 0.8019(3) 0.090(2) Uani 1 1 d . . . . .
H20A H 0.0383 0.1014 0.7929 0.108 Uiso 1 1 calc R . . . .
H20B H 0.1437 0.1129 0.7685 0.108 Uiso 1 1 calc R . . . .
C22 C 0.4986(4) 0.1248(2) 0.8872(2) 0.0544(13) Uani 1 1 d . . . . .
H22A H 0.4726 0.0990 0.8572 0.082 Uiso 1 1 calc GR . . . .
H22B H 0.5622 0.1071 0.8980 0.082 Uiso 1 1 calc GR . . . .
H22C H 0.5055 0.1715 0.8767 0.082 Uiso 1 1 calc GR . . . .
C23 C 0.4652(3) 0.1612(2) 0.98037(19) 0.0443(11) Uani 1 1 d . . . . .
H23A H 0.4561 0.2086 0.9725 0.066 Uiso 1 1 calc GR . . . .
H23B H 0.5343 0.1522 0.9869 0.066 Uiso 1 1 calc GR . . . .
H23C H 0.4286 0.1493 1.0118 0.066 Uiso 1 1 calc GR . . . .
C24 C 0.1442(4) 0.2331(3) 0.7979(2) 0.0650(15) Uani 1 1 d . . . . .
H24A H 0.1556 0.2730 0.8195 0.097 Uiso 1 1 calc GR . . . .
H24B H 0.0908 0.2415 0.7725 0.097 Uiso 1 1 calc GR . . . .
H24C H 0.2032 0.2223 0.7786 0.097 Uiso 1 1 calc GR . . . .
C25 C 0.0283(4) 0.1901(3) 0.8656(2) 0.0629(15) Uani 1 1 d . . . . .
H25A H 0.0091 0.1500 0.8848 0.094 Uiso 1 1 calc GR . . . .
H25B H -0.0249 0.2039 0.8417 0.094 Uiso 1 1 calc GR . . . .
H25C H 0.0428 0.2259 0.8909 0.094 Uiso 1 1 calc GR . . . .
C26 C 0.3136(3) 0.38449(16) 0.93381(15) 0.0247(8) Uani 1 1 d . . . . .
C28 C 0.3443(3) 0.49721(18) 0.93070(19) 0.0393(10) Uani 1 1 d . . . . .
C29 C 0.3502(3) 0.48053(18) 0.98078(18) 0.0394(10) Uani 1 1 d . . . . .
C31 C 0.3494(3) 0.4554(2) 0.84556(17) 0.0410(10) Uani 1 1 d . . . . .
C32 C 0.3256(4) 0.5308(2) 0.8482(2) 0.0570(14) Uani 1 1 d . . . . .
H32A H 0.3600 0.5554 0.8202 0.068 Uiso 1 1 calc R . . . .
H32B H 0.2550 0.5384 0.8434 0.068 Uiso 1 1 calc R . . . .
C34 C 0.3384(3) 0.38957(17) 1.03809(15) 0.0312(9) Uani 1 1 d . . . . .
C35 C 0.3928(4) 0.45001(19) 1.06241(18) 0.0462(12) Uani 1 1 d . . . . .
H35A H 0.3728 0.4573 1.0994 0.055 Uiso 1 1 calc R . . . .
H35B H 0.4638 0.4425 1.0623 0.055 Uiso 1 1 calc R . . . .
C37 C 0.4582(3) 0.4472(2) 0.8399(2) 0.0479(12) Uani 1 1 d . . . . .
H37A H 0.4922 0.4747 0.8664 0.072 Uiso 1 1 calc GR . . . .
H37B H 0.4769 0.4612 0.8043 0.072 Uiso 1 1 calc GR . . . .
H37C H 0.4758 0.4004 0.8453 0.072 Uiso 1 1 calc GR . . . .
C38 C 0.2935(4) 0.4184(3) 0.80275(18) 0.0583(14) Uani 1 1 d . . . . .
H38A H 0.2961 0.3705 0.8100 0.087 Uiso 1 1 calc GR . . . .
H38B H 0.3224 0.4274 0.7683 0.087 Uiso 1 1 calc GR . . . .
H38C H 0.2258 0.4333 0.8021 0.087 Uiso 1 1 calc GR . . . .
C39 C 0.3999(3) 0.32699(19) 1.04140(17) 0.0418(11) Uani 1 1 d . . . . .
H39A H 0.3712 0.2926 1.0185 0.063 Uiso 1 1 calc GR . . . .
H39B H 0.4025 0.3110 1.0781 0.063 Uiso 1 1 calc GR . . . .
H39C H 0.4658 0.3370 1.0298 0.063 Uiso 1 1 calc GR . . . .
C40 C 0.2383(3) 0.3826(2) 1.06149(16) 0.0377(10) Uani 1 1 d . . . . .
H40A H 0.2031 0.4247 1.0576 0.057 Uiso 1 1 calc GR . . . .
H40B H 0.2448 0.3712 1.0991 0.057 Uiso 1 1 calc GR . . . .
H40C H 0.2025 0.3473 1.0428 0.057 Uiso 1 1 calc GR . . . .
C41 C 0.1539(3) 0.28790(16) 0.95609(14) 0.0243(8) Uani 1 1 d . . . . .
C43 C 0.0248(3) 0.2640(2) 1.01060(16) 0.0347(9) Uani 1 1 d . . . . .
C44 C -0.0009(3) 0.3176(2) 0.98322(17) 0.0353(9) Uani 1 1 d . . . . .
C46 C 0.1437(3) 0.18543(18) 1.02583(16) 0.0341(9) Uani 1 1 d . . . . .
C47 C 0.0738(4) 0.1932(2) 1.0709(2) 0.0551(14) Uani 1 1 d . . . . .
H47A H 0.0572 0.1490 1.0856 0.066 Uiso 1 1 calc R . . . .
H47B H 0.1035 0.2205 1.0995 0.066 Uiso 1 1 calc R . . . .
C49 C 0.0504(3) 0.39442(19) 0.92126(17) 0.0363(10) Uani 1 1 d . . . . .
C50 C -0.0605(3) 0.3918(2) 0.92773(18) 0.0447(11) Uani 1 1 d . . . . .
H50A H -0.0882 0.4373 0.9272 0.054 Uiso 1 1 calc R . . . .
H50B H -0.0912 0.3657 0.8987 0.054 Uiso 1 1 calc R . . . .
C52 C 0.1161(4) 0.1240(2) 0.9935(2) 0.0666(17) Uani 1 1 d . . . . .
H52A H 0.0493 0.1286 0.9800 0.100 Uiso 1 1 calc GR . . . .
H52B H 0.1211 0.0843 1.0160 0.100 Uiso 1 1 calc GR . . . .
H52C H 0.1601 0.1195 0.9637 0.100 Uiso 1 1 calc GR . . . .
C53 C 0.2473(4) 0.1844(2) 1.0435(2) 0.0577(14) Uani 1 1 d . . . . .
H53A H 0.2888 0.1918 1.0129 0.087 Uiso 1 1 calc GR . . . .
H53B H 0.2627 0.1411 1.0594 0.087 Uiso 1 1 calc GR . . . .
H53C H 0.2588 0.2197 1.0697 0.087 Uiso 1 1 calc GR . . . .
C54 C 0.0788(3) 0.3912(2) 0.86380(16) 0.0428(11) Uani 1 1 d . . . . .
H54A H 0.1468 0.3776 0.8616 0.064 Uiso 1 1 calc GR . . . .
H54B H 0.0704 0.4352 0.8475 0.064 Uiso 1 1 calc GR . . . .
H54C H 0.0375 0.3589 0.8450 0.064 Uiso 1 1 calc GR . . . .
C55 C 0.0912(3) 0.45403(19) 0.95078(18) 0.0413(11) Uani 1 1 d . . . . .
H55A H 0.0689 0.4534 0.9874 0.062 Uiso 1 1 calc GR . . . .
H55B H 0.0689 0.4950 0.9334 0.062 Uiso 1 1 calc GR . . . .
H55C H 0.1623 0.4523 0.9507 0.062 Uiso 1 1 calc GR . . . .
F1 F -0.4022(2) 0.19582(14) 0.45143(12) 0.0673(9) Uani 1 1 d . U . . .
F2 F -0.2605(2) 0.19223(13) 0.41899(10) 0.0531(7) Uani 1 1 d . U . . .
F3 F -0.2920(2) 0.13579(11) 0.48829(10) 0.0522(7) Uani 1 1 d . U . . .
F4 F -0.2610(6) 0.4713(4) 0.4746(5) 0.071(2) Uani 0.59(2) 1 d . U P A 1
F4A F -0.1222(9) 0.4200(5) 0.4480(5) 0.050(3) Uani 0.41(2) 1 d . U P A 2
F5 F -0.1233(9) 0.4583(5) 0.5136(3) 0.065(2) Uani 0.59(2) 1 d . U P A 1
F5A F -0.2672(6) 0.4559(6) 0.4556(7) 0.072(3) Uani 0.41(2) 1 d . U P A 2
F6 F -0.1474(9) 0.4177(3) 0.4370(3) 0.054(2) Uani 0.59(2) 1 d . U P A 1
F6A F -0.1629(14) 0.4732(5) 0.5172(3) 0.067(3) Uani 0.41(2) 1 d . U P A 2
F7 F -0.69770(19) 0.18297(13) 0.68877(11) 0.0532(7) Uani 1 1 d . U . . .
F8 F -0.5686(2) 0.12690(11) 0.67959(12) 0.0605(8) Uani 1 1 d . U . . .
F9 F -0.5963(2) 0.17539(14) 0.75330(11) 0.0647(9) Uani 1 1 d . U . . .
F10 F -0.69432(18) 0.42146(12) 0.66136(11) 0.0493(7) Uani 1 1 d . U . . .
F11 F -0.59240(19) 0.44504(12) 0.60114(10) 0.0504(7) Uani 1 1 d . U . . .
F12 F -0.5623(2) 0.47170(11) 0.68178(11) 0.0555(7) Uani 1 1 d . U . . .
F13 F -0.3462(5) 0.4951(4) 0.7836(3) 0.065(2) Uani 0.463(10) 1 d . U P B 1
F13A F -0.1982(4) 0.4877(4) 0.8408(2) 0.0637(18) Uani 0.537(10) 1 d . U P B 2
F14 F -0.2871(7) 0.4310(4) 0.8416(3) 0.070(2) Uani 0.463(10) 1 d . U P B 1
F14A F -0.3141(6) 0.5175(3) 0.7877(3) 0.082(2) Uani 0.537(10) 1 d . U P B 2
F15 F -0.2133(5) 0.5217(4) 0.8193(4) 0.071(2) Uani 0.463(10) 1 d . U P B 1
F15A F -0.3210(5) 0.4273(3) 0.8292(3) 0.0626(18) Uani 0.537(10) 1 d . U P B 2
F16 F 0.07868(18) 0.45922(12) 0.73397(10) 0.0500(7) Uani 1 1 d . U . . .
F17 F 0.04955(19) 0.44540(13) 0.65122(10) 0.0512(7) Uani 1 1 d . U . . .
F18 F 0.08499(18) 0.36198(12) 0.69949(12) 0.0567(7) Uani 1 1 d . U . . .
F19 F -0.0148(2) 0.11886(12) 0.59484(10) 0.0537(7) Uani 1 1 d . U . . .
F20 F 0.07035(19) 0.15374(14) 0.66027(13) 0.0645(8) Uani 1 1 d . U . . .
F21 F 0.0108(2) 0.05543(11) 0.66092(11) 0.0522(7) Uani 1 1 d . U . . .
F22 F -0.1775(2) 0.07773(14) 0.82048(11) 0.0729(9) Uani 1 1 d . U . . .
F23 F -0.3227(3) 0.09590(18) 0.79493(12) 0.0895(11) Uani 1 1 d . U . . .
F24 F -0.2445(2) 0.16992(14) 0.83519(11) 0.0682(9) Uani 1 1 d . U . . .
C201 C -0.2651(3) 0.30200(16) 0.58699(14) 0.0242(8) Uani 1 1 d . . . . .
C202 C -0.2880(3) 0.24800(16) 0.55362(15) 0.0254(8) Uani 1 1 d . . . . .
H202 H -0.3105 0.2077 0.5688 0.030 Uiso 1 1 calc R . . . .
C203 C -0.2785(3) 0.25189(18) 0.49906(15) 0.0287(8) Uani 1 1 d . . . . .
C204 C -0.2463(3) 0.30978(19) 0.47545(15) 0.0322(9) Uani 1 1 d . . . . .
H204 H -0.2390 0.3124 0.4382 0.039 Uiso 1 1 calc R . . . .
C205 C -0.2249(3) 0.36396(17) 0.50780(14) 0.0304(9) Uani 1 1 d . . . . .
C206 C -0.2351(3) 0.36020(17) 0.56235(15) 0.0267(8) Uani 1 1 d . . . . .
H206 H -0.2212 0.3984 0.5834 0.032 Uiso 1 1 calc R . . . .
C207 C -0.3072(3) 0.1941(2) 0.46486(17) 0.0383(10) Uani 1 1 d . . . . .
C208 C -0.1919(3) 0.42739(19) 0.48278(14) 0.0441(11) Uani 1 1 d . . . . .
C209 C -0.3972(3) 0.29572(15) 0.66010(13) 0.0216(7) Uani 1 1 d . . . . .
C210 C -0.4527(3) 0.24017(17) 0.67379(14) 0.0257(8) Uani 1 1 d . . . . .
H210 H -0.4211 0.1984 0.6774 0.031 Uiso 1 1 calc R . . . .
C211 C -0.5513(3) 0.24337(18) 0.68221(14) 0.0278(8) Uani 1 1 d . . . . .
C212 C -0.6012(3) 0.30244(17) 0.67584(15) 0.0289(8) Uani 1 1 d . . . . .
H212 H -0.6688 0.3050 0.6821 0.035 Uiso 1 1 calc R . . . .
C213 C -0.5494(3) 0.35825(17) 0.65999(15) 0.0268(8) Uani 1 1 d . . . . .
C214 C -0.4506(3) 0.35499(16) 0.65256(14) 0.0236(8) Uani 1 1 d . . . . .
H214 H -0.4173 0.3941 0.6420 0.028 Uiso 1 1 calc R . . . .
C215 C -0.6037(3) 0.1821(2) 0.70067(17) 0.0386(10) Uani 1 1 d . . . . .
C216 C -0.5997(3) 0.42338(19) 0.65125(18) 0.0359(10) Uani 1 1 d . . . . .
C217 C -0.2235(3) 0.35392(15) 0.68486(14) 0.0227(7) Uani 1 1 d . . . . .
C218 C -0.2648(3) 0.38914(16) 0.72651(15) 0.0264(8) Uani 1 1 d . . . . .
H218 H -0.3319 0.3835 0.7330 0.032 Uiso 1 1 calc R . . . .
C219 C -0.2109(3) 0.43221(16) 0.75882(15) 0.0297(9) Uani 1 1 d . . . . .
C220 C -0.1134(3) 0.44235(16) 0.75057(15) 0.0276(8) Uani 1 1 d . . . . .
H220 H -0.0767 0.4718 0.7726 0.033 Uiso 1 1 calc R . . . .
C221 C -0.0703(3) 0.40862(16) 0.70947(14) 0.0242(8) Uani 1 1 d . . . . .
C222 C -0.1247(3) 0.36530(15) 0.67780(14) 0.0246(8) Uani 1 1 d . . . . .
H222 H -0.0931 0.3424 0.6501 0.030 Uiso 1 1 calc R . . . .
C223 C -0.2604(3) 0.46807(19) 0.80201(18) 0.0524(11) Uani 1 1 d . U . . .
C224 C 0.0342(3) 0.41889(18) 0.69896(17) 0.0342(9) Uani 1 1 d . . . . .
C225 C -0.2274(3) 0.22762(16) 0.67448(14) 0.0216(7) Uani 1 1 d . . . . .
C226 C -0.1484(3) 0.19679(15) 0.64941(14) 0.0223(7) Uani 1 1 d . . . . .
H226 H -0.1295 0.2121 0.6155 0.027 Uiso 1 1 calc R . . . .
C227 C -0.0980(3) 0.14493(16) 0.67299(15) 0.0257(8) Uani 1 1 d . . . . .
C228 C -0.1255(3) 0.11910(16) 0.72158(15) 0.0268(8) Uani 1 1 d . . . . .
H228 H -0.0926 0.0820 0.7368 0.032 Uiso 1 1 calc R . . . .
C229 C -0.2015(3) 0.14866(17) 0.74686(15) 0.0275(8) Uani 1 1 d . . . . .
C230 C -0.2499(3) 0.20235(16) 0.72424(15) 0.0254(8) Uani 1 1 d . . . . .
H230 H -0.3006 0.2228 0.7434 0.030 Uiso 1 1 calc R . . . .
C231 C -0.0091(3) 0.11844(18) 0.64723(16) 0.0324(9) Uani 1 1 d . . . . .
C232 C -0.2365(3) 0.1229(2) 0.79888(16) 0.0389(10) Uani 1 1 d . . . . .
B200 B -0.2802(3) 0.29502(17) 0.65077(16) 0.0222(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N2 1.983(3) . ?
Ir1 C11 2.052(4) . ?
Ir1 C26 2.066(3) . ?
Ir1 C41 2.030(4) . ?
O18 C13 1.363(5) . ?
O18 C17 1.440(6) . ?
O21 C14 1.367(5) . ?
O21 C20 1.458(7) . ?
O33 C28 1.370(5) . ?
O33 C32 1.440(6) . ?
O36 C29 1.369(5) . ?
O36 C35 1.439(5) . ?
O48 C43 1.362(5) . ?
O48 C47 1.449(6) . ?
O51 C44 1.350(5) . ?
O51 C50 1.448(5) . ?
N2 C3 1.158(5) . ?
N12 C11 1.376(5) . ?
N12 C13 1.392(5) . ?
N12 C16 1.524(5) . ?
N15 C11 1.359(5) . ?
N15 C14 1.383(5) . ?
N15 C19 1.486(6) . ?
N27 C26 1.398(4) . ?
N27 C28 1.389(5) . ?
N27 C31 1.489(5) . ?
N30 C26 1.369(5) . ?
N30 C29 1.389(4) . ?
N30 C34 1.482(5) . ?
N42 C41 1.398(4) . ?
N42 C43 1.376(5) . ?
N42 C46 1.494(5) . ?
N45 C41 1.393(4) . ?
N45 C44 1.385(5) . ?
N45 C49 1.500(5) . ?
C3 C4 1.455(6) . ?
C13 C14 1.307(7) . ?
C16 C17 1.538(5) . ?
C16 C22 1.529(6) . ?
C16 C23 1.518(6) . ?
C19 C20 1.543(6) . ?
C19 C24 1.518(7) . ?
C19 C25 1.521(7) . ?
C28 C29 1.309(6) . ?
C31 C32 1.553(6) . ?
C31 C37 1.518(6) . ?
C31 C38 1.510(6) . ?
C34 C35 1.547(5) . ?
C34 C39 1.518(5) . ?
C34 C40 1.518(6) . ?
C43 C44 1.324(6) . ?
C46 C47 1.513(6) . ?
C46 C52 1.525(6) . ?
C46 C53 1.487(6) . ?
C49 C50 1.540(6) . ?
C49 C54 1.512(6) . ?
C49 C55 1.513(6) . ?
F1 C207 1.346(5) . ?
F2 C207 1.337(5) . ?
F3 C207 1.328(5) . ?
F4 C208 1.311(5) . ?
F4A C208 1.323(6) . ?
F5 C208 1.364(5) . ?
F5A C208 1.359(6) . ?
F6 C208 1.335(5) . ?
F6A C208 1.324(6) . ?
F7 C215 1.325(5) . ?
F8 C215 1.326(5) . ?
F9 C215 1.338(5) . ?
F10 C216 1.335(5) . ?
F11 C216 1.344(5) . ?
F12 C216 1.337(5) . ?
F13 C223 1.374(5) . ?
F13A C223 1.349(5) . ?
F14 C223 1.305(5) . ?
F14A C223 1.287(5) . ?
F15 C223 1.327(5) . ?
F15A C223 1.364(5) . ?
F16 C224 1.339(4) . ?
F17 C224 1.339(5) . ?
F18 C224 1.341(4) . ?
F19 C231 1.324(4) . ?
F20 C231 1.340(5) . ?
F21 C231 1.339(4) . ?
F22 C232 1.328(5) . ?
F23 C232 1.308(5) . ?
F24 C232 1.323(5) . ?
C201 C202 1.406(5) . ?
C201 C206 1.391(5) . ?
C201 B200 1.634(5) . ?
C202 C203 1.389(5) . ?
C203 C204 1.384(5) . ?
C203 C207 1.495(5) . ?
C204 C205 1.389(5) . ?
C205 C206 1.390(5) . ?
C205 C208 1.497(5) . ?
C209 C210 1.400(5) . ?
C209 C214 1.410(5) . ?
C209 B200 1.635(6) . ?
C210 C211 1.380(5) . ?
C211 C212 1.380(5) . ?
C211 C215 1.505(5) . ?
C212 C213 1.392(5) . ?
C213 C214 1.380(5) . ?
C213 C216 1.495(5) . ?
C217 C218 1.398(5) . ?
C217 C222 1.397(5) . ?
C217 B200 1.651(5) . ?
C218 C219 1.394(5) . ?
C219 C220 1.379(5) . ?
C219 C223 1.485(6) . ?
C220 C221 1.383(5) . ?
C221 C222 1.391(5) . ?
C221 C224 1.483(5) . ?
C225 C226 1.413(5) . ?
C225 C230 1.396(5) . ?
C225 B200 1.645(5) . ?
C226 C227 1.381(5) . ?
C227 C228 1.392(5) . ?
C227 C231 1.496(5) . ?
C228 C229 1.372(5) . ?
C229 C230 1.386(5) . ?
C229 C232 1.501(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ir1 C11 85.61(14) . . ?
N2 Ir1 C26 86.88(13) . . ?
N2 Ir1 C41 176.62(13) . . ?
C11 Ir1 C26 172.01(15) . . ?
C41 Ir1 C11 93.60(14) . . ?
C41 Ir1 C26 94.05(14) . . ?
C13 O18 C17 103.8(3) . . ?
C14 O21 C20 102.9(4) . . ?
C28 O33 C32 103.1(3) . . ?
C29 O36 C35 104.4(3) . . ?
C43 O48 C47 101.8(3) . . ?
C44 O51 C50 103.3(3) . . ?
C3 N2 Ir1 177.5(3) . . ?
C11 N12 C13 113.7(4) . . ?
C11 N12 C16 138.7(3) . . ?
C13 N12 C16 104.8(3) . . ?
C11 N15 C14 113.5(4) . . ?
C11 N15 C19 136.3(4) . . ?
C14 N15 C19 110.1(3) . . ?
C26 N27 C31 138.4(3) . . ?
C28 N27 C26 111.6(3) . . ?
C28 N27 C31 106.8(3) . . ?
C26 N30 C29 114.1(3) . . ?
C26 N30 C34 136.7(3) . . ?
C29 N30 C34 109.1(3) . . ?
C41 N42 C46 139.7(3) . . ?
C43 N42 C41 113.6(3) . . ?
C43 N42 C46 106.6(3) . . ?
C41 N45 C49 138.9(3) . . ?
C44 N45 C41 114.1(3) . . ?
C44 N45 C49 106.8(3) . . ?
N2 C3 C4 179.4(4) . . ?
N12 C11 Ir1 130.5(3) . . ?
N15 C11 Ir1 129.6(3) . . ?
N15 C11 N12 99.9(3) . . ?
O18 C13 N12 114.1(4) . . ?
C14 C13 O18 140.5(4) . . ?
C14 C13 N12 105.4(4) . . ?
O21 C14 N15 112.8(4) . . ?
C13 C14 O21 139.7(4) . . ?
C13 C14 N15 107.5(4) . . ?
N12 C16 C17 96.9(3) . . ?
N12 C16 C22 109.3(4) . . ?
C22 C16 C17 109.4(3) . . ?
C23 C16 N12 116.6(3) . . ?
C23 C16 C17 112.5(4) . . ?
C23 C16 C22 111.2(4) . . ?
O18 C17 C16 105.5(4) . . ?
N15 C19 C20 98.0(4) . . ?
N15 C19 C24 111.5(4) . . ?
N15 C19 C25 111.4(4) . . ?
C24 C19 C20 111.5(5) . . ?
C24 C19 C25 111.8(4) . . ?
C25 C19 C20 111.9(5) . . ?
O21 C20 C19 108.0(5) . . ?
N27 C26 Ir1 132.3(3) . . ?
N30 C26 Ir1 127.6(2) . . ?
N30 C26 N27 100.2(3) . . ?
O33 C28 N27 113.1(4) . . ?
C29 C28 O33 138.5(4) . . ?
C29 C28 N27 108.3(3) . . ?
O36 C29 N30 112.2(4) . . ?
C28 C29 O36 142.0(4) . . ?
C28 C29 N30 105.8(3) . . ?
N27 C31 C32 96.0(3) . . ?
N27 C31 C37 108.6(3) . . ?
N27 C31 C38 116.8(4) . . ?
C37 C31 C32 108.7(4) . . ?
C38 C31 C32 113.9(4) . . ?
C38 C31 C37 111.7(4) . . ?
O33 C32 C31 105.7(3) . . ?
N30 C34 C35 98.9(3) . . ?
N30 C34 C39 110.0(3) . . ?
N30 C34 C40 110.4(3) . . ?
C39 C34 C35 111.3(4) . . ?
C40 C34 C35 110.8(3) . . ?
C40 C34 C39 114.4(3) . . ?
O36 C35 C34 106.5(3) . . ?
N42 C41 Ir1 131.7(2) . . ?
N45 C41 Ir1 129.5(3) . . ?
N45 C41 N42 98.8(3) . . ?
O48 C43 N42 114.9(3) . . ?
C44 C43 O48 137.7(4) . . ?
C44 C43 N42 107.4(3) . . ?
O51 C44 N45 114.3(3) . . ?
C43 C44 O51 139.5(4) . . ?
C43 C44 N45 106.1(3) . . ?
N42 C46 C47 98.4(3) . . ?
N42 C46 C52 109.6(4) . . ?
C47 C46 C52 109.3(4) . . ?
C53 C46 N42 113.1(3) . . ?
C53 C46 C47 113.4(4) . . ?
C53 C46 C52 112.2(4) . . ?
O48 C47 C46 107.3(4) . . ?
N45 C49 C50 98.1(3) . . ?
N45 C49 C54 111.8(3) . . ?
N45 C49 C55 110.2(3) . . ?
C54 C49 C50 112.1(4) . . ?
C54 C49 C55 113.9(4) . . ?
C55 C49 C50 109.6(4) . . ?
O51 C50 C49 106.0(3) . . ?
C202 C201 B200 119.6(3) . . ?
C206 C201 C202 116.5(3) . . ?
C206 C201 B200 123.9(3) . . ?
C203 C202 C201 121.8(3) . . ?
C202 C203 C207 120.0(4) . . ?
C204 C203 C202 120.8(3) . . ?
C204 C203 C207 119.1(4) . . ?
C203 C204 C205 118.1(4) . . ?
C204 C205 C206 121.1(3) . . ?
C204 C205 C208 118.8(3) . . ?
C206 C205 C208 120.1(3) . . ?
C205 C206 C201 121.7(3) . . ?
F1 C207 C203 111.8(3) . . ?
F2 C207 F1 105.4(3) . . ?
F2 C207 C203 113.3(4) . . ?
F3 C207 F1 106.2(4) . . ?
F3 C207 F2 106.7(3) . . ?
F3 C207 C203 113.0(3) . . ?
F4 C208 F5 106.1(4) . . ?
F4 C208 F6 107.8(4) . . ?
F4 C208 C205 114.4(4) . . ?
F4A C208 F5A 105.6(5) . . ?
F4A C208 F6A 107.4(5) . . ?
F4A C208 C205 114.6(5) . . ?
F5 C208 C205 111.1(4) . . ?
F5A C208 C205 109.7(5) . . ?
F6 C208 F5 103.6(5) . . ?
F6 C208 C205 113.0(4) . . ?
F6A C208 F5A 104.9(5) . . ?
F6A C208 C205 113.9(5) . . ?
C210 C209 C214 114.9(3) . . ?
C210 C209 B200 125.0(3) . . ?
C214 C209 B200 120.1(3) . . ?
C211 C210 C209 123.0(3) . . ?
C210 C211 C215 119.3(4) . . ?
C212 C211 C210 120.8(3) . . ?
C212 C211 C215 119.9(4) . . ?
C211 C212 C213 118.0(4) . . ?
C212 C213 C216 120.6(4) . . ?
C214 C213 C212 120.9(3) . . ?
C214 C213 C216 118.5(3) . . ?
C213 C214 C209 122.3(3) . . ?
F7 C215 F8 106.4(3) . . ?
F7 C215 F9 106.3(3) . . ?
F7 C215 C211 113.1(4) . . ?
F8 C215 F9 107.0(4) . . ?
F8 C215 C211 112.2(4) . . ?
F9 C215 C211 111.3(3) . . ?
F10 C216 F11 106.3(3) . . ?
F10 C216 F12 106.1(3) . . ?
F10 C216 C213 113.5(3) . . ?
F11 C216 C213 112.3(3) . . ?
F12 C216 F11 105.8(3) . . ?
F12 C216 C213 112.2(3) . . ?
C218 C217 B200 124.1(3) . . ?
C222 C217 C218 115.2(3) . . ?
C222 C217 B200 120.2(3) . . ?
C219 C218 C217 122.4(4) . . ?
C218 C219 C223 119.0(3) . . ?
C220 C219 C218 120.8(3) . . ?
C220 C219 C223 120.2(3) . . ?
C219 C220 C221 118.4(3) . . ?
C220 C221 C222 120.2(3) . . ?
C220 C221 C224 119.9(3) . . ?
C222 C221 C224 119.9(3) . . ?
C221 C222 C217 123.0(3) . . ?
F13 C223 C219 110.4(4) . . ?
F13A C223 F15A 101.4(4) . . ?
F13A C223 C219 112.4(4) . . ?
F14 C223 F13 103.4(5) . . ?
F14 C223 F15 110.7(5) . . ?
F14 C223 C219 115.3(4) . . ?
F14A C223 F13A 109.4(4) . . ?
F14A C223 F15A 104.5(5) . . ?
F14A C223 C219 116.1(5) . . ?
F15 C223 F13 101.7(4) . . ?
F15 C223 C219 114.0(4) . . ?
F15A C223 C219 111.9(4) . . ?
F16 C224 F18 106.1(3) . . ?
F16 C224 C221 113.5(3) . . ?
F17 C224 F16 106.0(3) . . ?
F17 C224 F18 104.8(3) . . ?
F17 C224 C221 112.8(3) . . ?
F18 C224 C221 112.8(3) . . ?
C226 C225 B200 122.5(3) . . ?
C230 C225 C226 115.5(3) . . ?
C230 C225 B200 121.5(3) . . ?
C227 C226 C225 121.5(3) . . ?
C226 C227 C228 121.2(3) . . ?
C226 C227 C231 119.4(3) . . ?
C228 C227 C231 119.4(3) . . ?
C229 C228 C227 118.2(3) . . ?
C228 C229 C230 120.7(3) . . ?
C228 C229 C232 121.3(3) . . ?
C230 C229 C232 117.9(4) . . ?
C229 C230 C225 122.7(3) . . ?
F19 C231 F20 105.9(3) . . ?
F19 C231 F21 105.8(3) . . ?
F19 C231 C227 113.5(3) . . ?
F20 C231 C227 112.1(3) . . ?
F21 C231 F20 106.0(3) . . ?
F21 C231 C227 112.9(3) . . ?
F22 C232 C229 113.0(4) . . ?
F23 C232 F22 107.2(4) . . ?
F23 C232 F24 105.1(4) . . ?
F23 C232 C229 112.6(3) . . ?
F24 C232 F22 105.2(4) . . ?
F24 C232 C229 113.1(3) . . ?
C201 B200 C209 106.6(3) . . ?
C201 B200 C217 112.6(3) . . ?
C201 B200 C225 111.4(3) . . ?
C209 B200 C217 112.1(3) . . ?
C209 B200 C225 112.7(3) . . ?
C225 B200 C217 101.5(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
