# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_0465abc19s
_database_code_depnum_ccdc_archive 'CCDC 2051203'
loop_
_audit_author_name
_audit_author_address
'Adrian Chaplin'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2020-12-18 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;

#====================================================================
# [Ir(PNP-14)(COD)][BArF4]
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT910_0465abc19s          
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         20 Note  
RESPONSE: 
In the context of the data set collected, this is a small number of 
reflections.
See _diffrn_reflns_number and 
_diffrn_reflns_point_group_measured_fraction_full 
;

_vrf_PLAT301_0465abc19s          
; 
PROBLEM: Main Residue  Disorder ..............(Resd  1  )        23% Note
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2020-10-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C37 H65 Ir N P2, C32 H12 B F24'
_chemical_formula_sum            'C69 H77 B F24 Ir N P2'
_chemical_formula_weight         1641.26
_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'
P P 0.1023 0.0942 '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                   18.5578(3)
_cell_length_b                   19.4887(3)
_cell_length_c                   19.6039(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.3117(18)
_cell_angle_gamma                90
_cell_volume                     6975.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35385
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.6400
_cell_measurement_theta_min      2.8230
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    2.066
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             3304
_exptl_crystal_recrystallization_method 
'Crystals grown from CH2Cl2-hexane at 293 K'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            87992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.102
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         2.972
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -97.00   2.00   1.00    6.00    --  -22.18 -37.00  60.00   99
  2  ω    -51.00  48.00   1.00    6.00    --   23.58 -37.00 150.00   99
  3  ω     -9.00 100.00   1.00    6.00    --   23.58  77.00 -60.00  109
  4  ω     35.00 112.00   1.00    6.00    --   23.58 178.00 120.00   77
  5  ω   -111.00 -57.00   1.00    6.00    --  -22.18-178.00-180.00   54
  6  ω     35.00  71.00   1.00    6.00    --   23.58 178.00-150.00   36
  7  ω     -1.00  83.00   1.00    6.00    --   23.58  37.00-120.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Rigaku Oxford Diffraction: SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0104995000
_diffrn_orient_matrix_UB_12      -0.0101055000
_diffrn_orient_matrix_UB_13      0.0351299000
_diffrn_orient_matrix_UB_21      0.0367926000
_diffrn_orient_matrix_UB_22      -0.0034897000
_diffrn_orient_matrix_UB_23      -0.0048586000
_diffrn_orient_matrix_UB_31      0.0067308000
_diffrn_orient_matrix_UB_32      0.0347903000
_diffrn_orient_matrix_UB_33      0.0097269000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13274
_reflns_number_total             15378
_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 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.042
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         15378
_refine_ls_number_restraints     631
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.133
_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)+(0.0243P)²+9.4442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0670
_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
 C423-F13 \\sim C423-F14 \\sim C423-F15 \\sim C423-F13A \\sim C423-F14A \\sim
C423-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
 C419-F13 \\sim C419-F14 \\sim C419-F15 \\sim C419-F13A \\sim C419-F14A \\sim
C419-F15A
 with sigma of 0.01
 C407-F1 \\sim C407-F2 \\sim C407-F3 \\sim C507-F1A \\sim C507-F2A \\sim
C507-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
 C403-F1 \\sim C403-F2 \\sim C403-F3 \\sim C403-F1A \\sim C403-F2A \\sim
C403-F3A
 with sigma of 0.01
 C403-C407 \\sim C403-C507
 with sigma of 0.01
 C415-F7 \\sim C415-F8 \\sim C415-F9 \\sim C415-F7A \\sim C415-F8A \\sim
C415-F9A
 with sigma of 0.01
 F7-F8 \\sim F8-F9 \\sim F9-F7 \\sim F7A-F8A \\sim F8A-F9A \\sim F9A-F7A
 with sigma of 0.01
 C411-F7 \\sim C411-F8 \\sim C411-F9 \\sim C411-F7A \\sim C411-F8A \\sim
C411-F9A
 with sigma of 0.01
 C424-F16 \\sim C424-F17 \\sim C424-F18 \\sim C424-F16A \\sim C424-F17A \\sim
C424-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
 C421-F16 \\sim C421-F17 \\sim C421-F18 \\sim C421-F16A \\sim C421-F17A \\sim
C421-F18A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F1 \\sim F1A \\sim F2 \\sim F2A \\sim F3 \\sim F3A \\sim F4 \\sim F5 \\sim F6
\\sim F7 \\sim F7A \\sim F8 \\sim F8A \\sim F9 \\sim F9A \\sim F10 \\sim F11
\\sim F12 \\sim F13 \\sim F13A \\sim F14 \\sim F14A \\sim F15 \\sim F15A \\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 C407 \\sim C507: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
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(F8) \\sim Ueq, Uanis(F8A) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F9A)
\\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(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(C407) \\sim Ueq, Uanis(C507) \\sim Ueq: with sigma of 0.005
and sigma for terminal atoms of 0.01
Uanis(C407) = Uanis(C507)
4. Others
 Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(1)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(C507)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(C407)=FVAR(2)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(3)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(3)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(4)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(4)
5.a Ternary CH refined with riding coordinates:
 C4(H4), C5(H5), C8(H8), C9(H9)
5.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C10(H10A,H10B), C11(H11A,H11B), C107(H10C,H10D),
 C108(H10E,H10F), C117(H11U,H11V), C118(H11W,H11X), C119(H,H11Y), C120(H12A,
 H12B), C121(H12C,H12D), C122(H12E,H12F), C123(H12G,H12H), C124(H12I,H12J),
 C125(H12K,H12L), C126(H12M,H12N), C127(H12O,H12P), C128(H12Q,H12R), C129(H12S,
 H12T), C130(H13A,H13B)
5.c Aromatic/amide H refined with riding coordinates:
 C103(H103), C104(H104), C105(H105), C402(H402), C404(H404), C406(H406),
 C410(H410), C412(H412), C414(H414), C418(H418), C420(H420), C422(H422),
 C426(H426), C428(H428), C430(H430)
5.d Idealised Me refined as rotating group:
 C110(H11C,H11D,H11E), C111(H11F,H11G,H11H), C112(H11I,H11J,H11K), C114(H11L,
 H11M,H11N), C115(H11O,H11P,H11Q), C116(H11R,H11S,H11T)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.63803(2) 0.76284(2) 0.29215(2) 0.01905(3) Uani 1 1 d . . . . .
P2 P 0.66210(4) 0.79297(4) 0.41142(3) 0.02040(14) Uani 1 1 d . . . . .
P3 P 0.60765(4) 0.85633(4) 0.21381(4) 0.02340(15) Uani 1 1 d . . . . .
N101 N 0.53084(12) 0.79058(11) 0.30277(11) 0.0212(5) Uani 1 1 d . . . . .
C4 C 0.74935(15) 0.71988(14) 0.30416(15) 0.0247(6) Uani 1 1 d . . . . .
H4 H 0.7885 0.7498 0.3305 0.030 Uiso 1 1 calc R . . . .
C5 C 0.72614(16) 0.73889(15) 0.23489(15) 0.0278(6) Uani 1 1 d . . . . .
H5 H 0.7517 0.7803 0.2207 0.033 Uiso 1 1 calc R . . . .
C6 C 0.70611(18) 0.68605(17) 0.17721(16) 0.0353(7) Uani 1 1 d . . . . .
H6A H 0.7351 0.6438 0.1900 0.042 Uiso 1 1 calc R . . . .
H6B H 0.7198 0.7043 0.1341 0.042 Uiso 1 1 calc R . . . .
C7 C 0.62489(19) 0.66760(18) 0.16298(16) 0.0389(8) Uani 1 1 d . . . . .
H7A H 0.5998 0.6945 0.1228 0.047 Uiso 1 1 calc R . . . .
H7B H 0.6193 0.6183 0.1508 0.047 Uiso 1 1 calc R . . . .
C8 C 0.58895(17) 0.68182(15) 0.22478(16) 0.0323(7) Uani 1 1 d . . . . .
H8 H 0.5344 0.6850 0.2128 0.039 Uiso 1 1 calc R . . . .
C9 C 0.61492(16) 0.65403(15) 0.29250(15) 0.0282(6) Uani 1 1 d . . . . .
H9 H 0.5753 0.6411 0.3186 0.034 Uiso 1 1 calc R . . . .
C10 C 0.68169(17) 0.60630(15) 0.30497(17) 0.0339(7) Uani 1 1 d . . . . .
H10A H 0.6761 0.5731 0.3419 0.041 Uiso 1 1 calc R . . . .
H10B H 0.6833 0.5800 0.2621 0.041 Uiso 1 1 calc R . . . .
C11 C 0.75400(16) 0.64499(15) 0.32603(16) 0.0307(6) Uani 1 1 d . . . . .
H11A H 0.7691 0.6425 0.3770 0.037 Uiso 1 1 calc R . . . .
H11B H 0.7922 0.6221 0.3049 0.037 Uiso 1 1 calc R . . . .
C102 C 0.50939(15) 0.79504(14) 0.36542(14) 0.0243(6) Uani 1 1 d . . . . .
C103 C 0.43579(15) 0.80093(14) 0.36925(16) 0.0274(6) Uani 1 1 d . . . . .
H103 H 0.4209 0.8015 0.4132 0.033 Uiso 1 1 calc R . . . .
C104 C 0.38436(16) 0.80593(15) 0.30968(17) 0.0328(7) Uani 1 1 d . . . . .
H104 H 0.3336 0.8058 0.3117 0.039 Uiso 1 1 calc R . . . .
C105 C 0.40754(16) 0.81108(15) 0.24674(16) 0.0312(7) Uani 1 1 d . . . . .
H105 H 0.3731 0.8184 0.2053 0.037 Uiso 1 1 calc R . . . .
C106 C 0.48132(15) 0.80553(14) 0.24452(15) 0.0257(6) Uani 1 1 d . . . . .
C107 C 0.56738(15) 0.79846(16) 0.42872(14) 0.0281(6) Uani 1 1 d . . . . .
H10C H 0.5596 0.7605 0.4601 0.034 Uiso 1 1 calc R . . . .
H10D H 0.5620 0.8421 0.4531 0.034 Uiso 1 1 calc R . . . .
C108 C 0.51348(15) 0.82480(16) 0.18217(15) 0.0298(6) Uani 1 1 d . . . . .
H10E H 0.4836 0.8611 0.1553 0.036 Uiso 1 1 calc R . . . .
H10F H 0.5146 0.7844 0.1517 0.036 Uiso 1 1 calc R . . . .
C109 C 0.70277(16) 0.73651(15) 0.48723(14) 0.0270(6) Uani 1 1 d . . . . .
C110 C 0.66954(18) 0.66457(16) 0.47703(16) 0.0360(7) Uani 1 1 d . . . . .
H11C H 0.6163 0.6675 0.4737 0.054 Uiso 1 1 calc GR . . . .
H11D H 0.6902 0.6356 0.5166 0.054 Uiso 1 1 calc GR . . . .
H11E H 0.6809 0.6445 0.4343 0.054 Uiso 1 1 calc GR . . . .
C111 C 0.78643(16) 0.73288(17) 0.49491(16) 0.0330(7) Uani 1 1 d . . . . .
H11F H 0.7996 0.7206 0.4503 0.049 Uiso 1 1 calc GR . . . .
H11G H 0.8055 0.6981 0.5296 0.049 Uiso 1 1 calc GR . . . .
H11H H 0.8076 0.7777 0.5098 0.049 Uiso 1 1 calc GR . . . .
C112 C 0.68521(19) 0.76591(18) 0.55545(15) 0.0367(7) Uani 1 1 d . . . . .
H11I H 0.7013 0.8138 0.5605 0.055 Uiso 1 1 calc GR . . . .
H11J H 0.7109 0.7391 0.5947 0.055 Uiso 1 1 calc GR . . . .
H11K H 0.6323 0.7635 0.5546 0.055 Uiso 1 1 calc GR . . . .
C113 C 0.59234(16) 0.94982(15) 0.23358(15) 0.0286(6) Uani 1 1 d . . . . .
C114 C 0.53990(18) 0.95472(16) 0.28528(18) 0.0369(7) Uani 1 1 d . . . . .
H11L H 0.4913 0.9385 0.2633 0.055 Uiso 1 1 calc GR . . . .
H11M H 0.5366 1.0026 0.2998 0.055 Uiso 1 1 calc GR . . . .
H11N H 0.5582 0.9262 0.3259 0.055 Uiso 1 1 calc GR . . . .
C115 C 0.66454(17) 0.98398(16) 0.26720(16) 0.0339(7) Uani 1 1 d . . . . .
H11O H 0.6867 0.9578 0.3083 0.051 Uiso 1 1 calc GR . . . .
H11P H 0.6548 1.0310 0.2808 0.051 Uiso 1 1 calc GR . . . .
H11Q H 0.6982 0.9849 0.2339 0.051 Uiso 1 1 calc GR . . . .
C116 C 0.55937(19) 0.98986(18) 0.16780(18) 0.0433(8) Uani 1 1 d . . . . .
H11R H 0.5954 0.9927 0.1369 0.065 Uiso 1 1 calc GR . . . .
H11S H 0.5463 1.0363 0.1806 0.065 Uiso 1 1 calc GR . . . .
H11T H 0.5154 0.9662 0.1440 0.065 Uiso 1 1 calc GR . . . .
C117 C 0.70598(16) 0.87658(14) 0.43441(14) 0.0267(6) Uani 1 1 d . . . . .
H11U H 0.6718 0.9138 0.4156 0.032 Uiso 1 1 calc R . . . .
H11V H 0.7169 0.8813 0.4855 0.032 Uiso 1 1 calc R . . . .
C118 C 0.77717(16) 0.88366(15) 0.40541(16) 0.0286(6) Uani 1 1 d . . . . .
H11W H 0.8096 0.8446 0.4222 0.034 Uiso 1 1 calc R . . . .
H11X H 0.7653 0.8806 0.3542 0.034 Uiso 1 1 calc R . . . .
C119 C 0.81867(18) 0.95023(16) 0.42529(17) 0.0363(7) Uani 1 1 d . . . . .
H H 0.8320 0.9529 0.4764 0.044 Uiso 1 1 calc R . . . .
H11Y H 0.7861 0.9895 0.4094 0.044 Uiso 1 1 calc R . . . .
C120 C 0.8887(2) 0.95622(19) 0.3938(2) 0.0543(10) Uani 1 1 d . . . . .
H12A H 0.8755 0.9494 0.3430 0.065 Uiso 1 1 calc R . . . .
H12B H 0.9083 1.0034 0.4018 0.065 Uiso 1 1 calc R . . . .
C121 C 0.9473(2) 0.9068(2) 0.4220(3) 0.0638(12) Uani 1 1 d . . . . .
H12C H 0.9261 0.8601 0.4187 0.077 Uiso 1 1 calc R . . . .
H12D H 0.9642 0.9171 0.4717 0.077 Uiso 1 1 calc R . . . .
C122 C 1.0146(2) 0.9072(3) 0.3852(3) 0.0756(14) Uani 1 1 d . . . . .
H12E H 1.0515 0.8750 0.4100 0.091 Uiso 1 1 calc R . . . .
H12F H 1.0364 0.9537 0.3897 0.091 Uiso 1 1 calc R . . . .
C123 C 0.9997(2) 0.8874(2) 0.3068(3) 0.0682(14) Uani 1 1 d . . . . .
H12G H 1.0399 0.8574 0.2976 0.082 Uiso 1 1 calc R . . . .
H12H H 0.9537 0.8606 0.2968 0.082 Uiso 1 1 calc R . . . .
C124 C 0.9935(2) 0.9474(2) 0.2584(3) 0.0699(14) Uani 1 1 d . . . . .
H12I H 1.0430 0.9671 0.2599 0.084 Uiso 1 1 calc R . . . .
H12J H 0.9630 0.9830 0.2752 0.084 Uiso 1 1 calc R . . . .
C125 C 0.9609(2) 0.9308(2) 0.1836(3) 0.0695(13) Uani 1 1 d . . . . .
H12K H 0.9898 0.8936 0.1671 0.083 Uiso 1 1 calc R . . . .
H12L H 0.9648 0.9718 0.1546 0.083 Uiso 1 1 calc R . . . .
C126 C 0.8806(2) 0.90873(19) 0.1739(2) 0.0498(10) Uani 1 1 d . . . . .
H12M H 0.8782 0.8631 0.1956 0.060 Uiso 1 1 calc R . . . .
H12N H 0.8541 0.9415 0.1991 0.060 Uiso 1 1 calc R . . . .
C127 C 0.8413(2) 0.9047(2) 0.0999(2) 0.0563(11) Uani 1 1 d . . . . .
H12O H 0.8733 0.8811 0.0719 0.068 Uiso 1 1 calc R . . . .
H12P H 0.8326 0.9519 0.0814 0.068 Uiso 1 1 calc R . . . .
C128 C 0.7681(2) 0.8669(2) 0.09126(18) 0.0459(9) Uani 1 1 d . . . . .
H12Q H 0.7426 0.8713 0.0426 0.055 Uiso 1 1 calc R . . . .
H12R H 0.7773 0.8176 0.1011 0.055 Uiso 1 1 calc R . . . .
C129 C 0.71884(17) 0.89476(17) 0.13915(16) 0.0358(7) Uani 1 1 d . . . . .
H12S H 0.7096 0.9440 0.1288 0.043 Uiso 1 1 calc R . . . .
H12T H 0.7452 0.8912 0.1876 0.043 Uiso 1 1 calc R . . . .
C130 C 0.64523(17) 0.85809(18) 0.13345(14) 0.0340(7) Uani 1 1 d . . . . .
H13A H 0.6510 0.8103 0.1183 0.041 Uiso 1 1 calc R . . . .
H13B H 0.6094 0.8809 0.0970 0.041 Uiso 1 1 calc R . . . .
F1 F -0.0793(3) 0.7516(3) 0.1620(3) 0.101(2) Uani 0.578(5) 1 d D U P A 1
F1A F -0.0953(4) 0.6938(4) 0.0510(3) 0.085(3) Uani 0.422(5) 1 d D U P A 2
F2 F -0.12763(18) 0.6614(2) 0.1190(3) 0.0761(16) Uani 0.578(5) 1 d D U P A 1
F2A F -0.0400(3) 0.7772(2) 0.1017(4) 0.086(2) Uani 0.422(5) 1 d D U P A 2
F3 F -0.0777(3) 0.7265(3) 0.0570(3) 0.095(2) Uani 0.578(5) 1 d D U P A 1
F3A F -0.1064(4) 0.7163(5) 0.1537(5) 0.102(3) Uani 0.422(5) 1 d D U P A 2
F4 F 0.13634(11) 0.46200(9) 0.13131(10) 0.0473(5) Uani 1 1 d . U . . .
F5 F 0.11713(12) 0.51788(10) 0.03507(11) 0.0514(5) Uani 1 1 d . U . . .
F6 F 0.02880(10) 0.46797(9) 0.07067(10) 0.0404(4) Uani 1 1 d . U . . .
F7 F 0.0176(3) 0.7433(2) 0.4863(4) 0.0536(17) Uani 0.596(16) 1 d D U P B 1
F7A F -0.0761(3) 0.6680(7) 0.4105(4) 0.052(2) Uani 0.404(16) 1 d D U P B 2
F8 F -0.0647(3) 0.7035(6) 0.4063(2) 0.068(2) Uani 0.596(16) 1 d D U P B 1
F8A F -0.0236(5) 0.6640(6) 0.5166(3) 0.038(2) Uani 0.404(16) 1 d D U P B 2
F9 F -0.0384(4) 0.6518(3) 0.5047(4) 0.0480(17) Uani 0.596(16) 1 d D U P B 1
F9A F -0.0048(6) 0.7496(2) 0.4533(8) 0.066(3) Uani 0.404(16) 1 d D U P B 2
F10 F 0.22517(12) 0.47464(10) 0.47844(13) 0.0585(6) Uani 1 1 d . U . . .
F11 F 0.12782(15) 0.46231(10) 0.52053(11) 0.0621(7) Uani 1 1 d . U . . .
F12 F 0.13237(11) 0.42735(9) 0.41800(10) 0.0414(4) Uani 1 1 d . U . . .
F13 F 0.2426(4) 0.8932(3) 0.1553(3) 0.0424(15) Uani 0.64(2) 1 d D U P C 1
F13A F 0.1842(11) 0.9823(3) 0.2033(5) 0.063(3) Uani 0.36(2) 1 d D U P C 2
F14 F 0.1314(3) 0.9196(6) 0.1502(4) 0.068(2) Uani 0.64(2) 1 d D U P C 1
F14A F 0.2568(5) 0.9106(9) 0.1697(7) 0.061(3) Uani 0.36(2) 1 d D U P C 2
F15 F 0.2153(7) 0.9807(2) 0.2094(3) 0.0585(18) Uani 0.64(2) 1 d D U P C 1
F15A F 0.1419(7) 0.8988(6) 0.1400(4) 0.052(3) Uani 0.36(2) 1 d D U P C 2
F16 F 0.29878(13) 0.87409(14) 0.47620(12) 0.0622(8) Uani 0.934(4) 1 d D U P D 1
F16A F 0.1680(7) 0.9096(16) 0.4708(9) 0.071(7) Uani 0.066(4) 1 d D U P D 2
F17 F 0.18970(17) 0.85821(17) 0.49229(12) 0.0765(10) Uani 0.934(4) 1 d D U P D
1
F17A F 0.2749(14) 0.9370(11) 0.4563(8) 0.079(7) Uani 0.066(4) 1 d D U P D 2
F18 F 0.22172(18) 0.95349(12) 0.45180(12) 0.0679(9) Uani 0.934(4) 1 d D U P D 1
F18A F 0.2553(17) 0.8385(7) 0.4955(5) 0.062(7) Uani 0.066(4) 1 d D U P D 2
F19 F 0.32878(10) 0.59671(12) 0.10774(9) 0.0522(6) Uani 1 1 d . U . . .
F20 F 0.39311(11) 0.68698(10) 0.13147(9) 0.0436(5) Uani 1 1 d . U . . .
F21 F 0.44143(10) 0.58921(11) 0.15653(9) 0.0426(5) Uani 1 1 d . U . . .
F22 F 0.43967(13) 0.65635(11) 0.45885(10) 0.0554(6) Uani 1 1 d . U . . .
F23 F 0.40983(12) 0.55190(11) 0.44859(10) 0.0515(5) Uani 1 1 d . U . . .
F24 F 0.50032(11) 0.58789(15) 0.40632(10) 0.0646(7) Uani 1 1 d . U . . .
C401 C 0.11798(14) 0.65202(13) 0.22161(13) 0.0200(5) Uani 1 1 d . . . . .
C402 C 0.05417(15) 0.68869(14) 0.19643(14) 0.0260(6) Uani 1 1 d . . . . .
H402 H 0.0453 0.7305 0.2185 0.031 Uiso 1 1 calc R . . . .
C403 C 0.00312(16) 0.66618(15) 0.14023(16) 0.0346(7) Uani 1 1 d D . . . .
C404 C 0.01381(16) 0.60632(15) 0.10600(15) 0.0304(6) Uani 1 1 d . . . . .
H404 H -0.0207 0.5915 0.0670 0.036 Uiso 1 1 calc R . . . .
C405 C 0.07605(15) 0.56841(14) 0.13001(14) 0.0228(6) Uani 1 1 d . . . . .
C406 C 0.12644(14) 0.59083(13) 0.18689(13) 0.0203(5) Uani 1 1 d . . . . .
H406 H 0.1684 0.5633 0.2028 0.024 Uiso 1 1 calc R . . . .
C407 C -0.0699(3) 0.7014(3) 0.1204(3) 0.0565(13) Uani 0.578(5) 1 d D U P A 1
C408 C 0.09003(16) 0.50471(15) 0.09260(15) 0.0297(6) Uani 1 1 d . . . . .
C409 C 0.13996(14) 0.64033(13) 0.35483(13) 0.0191(5) Uani 1 1 d . . . . .
C410 C 0.08272(14) 0.67295(14) 0.37995(14) 0.0232(6) Uani 1 1 d . . . . .
H410 H 0.0666 0.7166 0.3617 0.028 Uiso 1 1 calc R . . . .
C411 C 0.04870(14) 0.64393(14) 0.43060(13) 0.0238(6) Uani 1 1 d D . . . .
C412 C 0.06994(15) 0.58025(14) 0.45803(13) 0.0239(6) Uani 1 1 d . . . . .
H412 H 0.0464 0.5599 0.4923 0.029 Uiso 1 1 calc R . . . .
C413 C 0.12638(15) 0.54702(13) 0.43420(13) 0.0223(5) Uani 1 1 d . . . . .
C414 C 0.16018(14) 0.57614(13) 0.38322(13) 0.0202(5) Uani 1 1 d . . . . .
H414 H 0.1981 0.5515 0.3673 0.024 Uiso 1 1 calc R . . . .
C415 C -0.01096(16) 0.68300(16) 0.45481(15) 0.0365(7) Uani 1 1 d D . . . .
C416 C 0.15232(18) 0.47838(15) 0.46280(15) 0.0313(7) Uani 1 1 d . . . . .
C417 C 0.18118(13) 0.75825(13) 0.30195(13) 0.0180(5) Uani 1 1 d . . . . .
C418 C 0.18000(14) 0.80318(13) 0.24631(13) 0.0208(5) Uani 1 1 d . . . . .
H418 H 0.1701 0.7853 0.2005 0.025 Uiso 1 1 calc R . . . .
C419 C 0.19284(14) 0.87316(13) 0.25549(14) 0.0230(6) Uani 1 1 d D . . . .
C420 C 0.20677(15) 0.90151(14) 0.32099(15) 0.0257(6) Uani 1 1 d . . . . .
H420 H 0.2144 0.9495 0.3274 0.031 Uiso 1 1 calc R . . . .
C421 C 0.20924(14) 0.85812(14) 0.37704(14) 0.0259(6) Uani 1 1 d D . . . .
C422 C 0.19719(14) 0.78816(14) 0.36781(14) 0.0230(5) Uani 1 1 d . . . . .
H422 H 0.1999 0.7597 0.4075 0.028 Uiso 1 1 calc R . . . .
C423 C 0.19462(15) 0.91670(14) 0.19298(16) 0.0333(7) Uani 1 1 d D . . . .
C424 C 0.22799(18) 0.88577(16) 0.44929(17) 0.0425(8) Uani 1 1 d D . . . .
C425 C 0.25907(14) 0.65046(13) 0.29050(13) 0.0187(5) Uani 1 1 d . . . . .
C426 C 0.28567(14) 0.64661(13) 0.22798(13) 0.0195(5) Uani 1 1 d . . . . .
H426 H 0.2534 0.6570 0.1859 0.023 Uiso 1 1 calc R . . . .
C427 C 0.35734(14) 0.62826(13) 0.22534(13) 0.0204(5) Uani 1 1 d . . . . .
C428 C 0.40683(14) 0.61410(14) 0.28537(13) 0.0217(5) Uani 1 1 d . . . . .
H428 H 0.4558 0.6011 0.2837 0.026 Uiso 1 1 calc R . . . .
C429 C 0.38236(14) 0.61951(13) 0.34789(13) 0.0211(5) Uani 1 1 d . . . . .
C430 C 0.31038(14) 0.63737(13) 0.35027(13) 0.0202(5) Uani 1 1 d . . . . .
H430 H 0.2956 0.6408 0.3941 0.024 Uiso 1 1 calc R . . . .
C431 C 0.38014(15) 0.62470(16) 0.15586(14) 0.0268(6) Uani 1 1 d . . . . .
C432 C 0.43307(15) 0.60380(16) 0.41456(14) 0.0283(6) Uani 1 1 d . . . . .
C507 C -0.0589(4) 0.7139(4) 0.1113(4) 0.0565(13) Uani 0.422(5) 1 d D U P A 2
B400 B 0.17470(16) 0.67484(15) 0.29192(15) 0.0194(6) 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 P2 2.3743(7) . ?
Ir1 P3 2.3846(7) . ?
Ir1 N101 2.107(2) . ?
Ir1 C4 2.202(3) . ?
Ir1 C5 2.193(3) . ?
Ir1 C8 2.153(3) . ?
Ir1 C9 2.164(3) . ?
P2 C107 1.852(3) . ?
P2 C109 1.894(3) . ?
P2 C117 1.841(3) . ?
P3 C108 1.852(3) . ?
P3 C113 1.895(3) . ?
P3 C130 1.834(3) . ?
N101 C102 1.360(3) . ?
N101 C106 1.363(3) . ?
C4 C5 1.399(4) . ?
C4 C11 1.519(4) . ?
C5 C6 1.525(4) . ?
C6 C7 1.526(5) . ?
C7 C8 1.509(4) . ?
C8 C9 1.435(4) . ?
C9 C10 1.533(4) . ?
C10 C11 1.530(4) . ?
C102 C103 1.386(4) . ?
C102 C107 1.491(4) . ?
C103 C104 1.373(4) . ?
C104 C105 1.381(4) . ?
C105 C106 1.382(4) . ?
C106 C108 1.501(4) . ?
C109 C110 1.530(4) . ?
C109 C111 1.534(4) . ?
C109 C112 1.542(4) . ?
C113 C114 1.529(4) . ?
C113 C115 1.535(4) . ?
C113 C116 1.538(4) . ?
C117 C118 1.535(4) . ?
C118 C119 1.524(4) . ?
C119 C120 1.539(5) . ?
C120 C121 1.483(5) . ?
C121 C122 1.550(6) . ?
C122 C123 1.559(7) . ?
C123 C124 1.498(6) . ?
C124 C125 1.518(7) . ?
C125 C126 1.530(5) . ?
C126 C127 1.504(6) . ?
C127 C128 1.528(5) . ?
C128 C129 1.523(4) . ?
C129 C130 1.528(4) . ?
F1 C407 1.304(6) . ?
F1A C507 1.312(6) . ?
F2 C407 1.322(6) . ?
F2A C507 1.307(6) . ?
F3 C407 1.319(6) . ?
F3A C507 1.316(6) . ?
F4 C408 1.332(3) . ?
F5 C408 1.339(3) . ?
F6 C408 1.347(3) . ?
F7 C415 1.387(4) . ?
F7A C415 1.387(5) . ?
F8 C415 1.311(4) . ?
F8A C415 1.327(5) . ?
F9 C415 1.329(4) . ?
F9A C415 1.304(5) . ?
F10 C416 1.334(4) . ?
F11 C416 1.330(3) . ?
F12 C416 1.335(3) . ?
F13 C423 1.336(4) . ?
F13A C423 1.314(5) . ?
F14 C423 1.315(4) . ?
F14A C423 1.320(5) . ?
F15 C423 1.327(4) . ?
F15A C423 1.338(5) . ?
F16 C424 1.345(4) . ?
F16A C424 1.343(7) . ?
F17 C424 1.311(4) . ?
F17A C424 1.315(7) . ?
F18 C424 1.326(4) . ?
F18A C424 1.328(7) . ?
F19 C431 1.332(3) . ?
F20 C431 1.342(3) . ?
F21 C431 1.329(3) . ?
F22 C432 1.334(3) . ?
F23 C432 1.325(3) . ?
F24 C432 1.324(3) . ?
C401 C402 1.396(4) . ?
C401 C406 1.396(4) . ?
C401 B400 1.639(4) . ?
C402 C403 1.389(4) . ?
C403 C404 1.378(4) . ?
C403 C407 1.506(6) . ?
C403 C507 1.508(7) . ?
C404 C405 1.381(4) . ?
C405 C406 1.391(4) . ?
C405 C408 1.488(4) . ?
C409 C410 1.401(4) . ?
C409 C414 1.393(4) . ?
C409 B400 1.635(4) . ?
C410 C411 1.389(4) . ?
C411 C412 1.382(4) . ?
C411 C415 1.490(4) . ?
C412 C413 1.382(4) . ?
C413 C414 1.392(4) . ?
C413 C416 1.496(4) . ?
C417 C418 1.396(4) . ?
C417 C422 1.399(4) . ?
C417 B400 1.639(4) . ?
C418 C419 1.391(4) . ?
C419 C420 1.379(4) . ?
C419 C423 1.496(4) . ?
C420 C421 1.381(4) . ?
C421 C422 1.388(4) . ?
C421 C424 1.497(4) . ?
C425 C426 1.403(3) . ?
C425 C430 1.395(4) . ?
C425 B400 1.641(4) . ?
C426 C427 1.387(4) . ?
C427 C428 1.385(4) . ?
C427 C431 1.498(4) . ?
C428 C429 1.385(4) . ?
C429 C430 1.389(4) . ?
C429 C432 1.499(4) . ?

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
P2 Ir1 P3 115.24(2) . . ?
N101 Ir1 P2 81.59(6) . . ?
N101 Ir1 P3 75.47(6) . . ?
N101 Ir1 C4 166.17(10) . . ?
N101 Ir1 C5 155.33(10) . . ?
N101 Ir1 C8 86.88(10) . . ?
N101 Ir1 C9 93.44(10) . . ?
C4 Ir1 P2 88.93(7) . . ?
C4 Ir1 P3 117.93(8) . . ?
C5 Ir1 P2 122.05(8) . . ?
C5 Ir1 P3 86.84(8) . . ?
C5 Ir1 C4 37.12(10) . . ?
C8 Ir1 P2 140.34(9) . . ?
C8 Ir1 P3 98.04(9) . . ?
C8 Ir1 C4 94.16(11) . . ?
C8 Ir1 C5 78.59(12) . . ?
C8 Ir1 C9 38.83(11) . . ?
C9 Ir1 P2 103.99(8) . . ?
C9 Ir1 P3 136.61(8) . . ?
C9 Ir1 C4 79.03(11) . . ?
C9 Ir1 C5 87.67(11) . . ?
C107 P2 Ir1 100.20(9) . . ?
C107 P2 C109 98.50(13) . . ?
C109 P2 Ir1 127.39(9) . . ?
C117 P2 Ir1 117.19(9) . . ?
C117 P2 C107 107.27(14) . . ?
C117 P2 C109 103.03(13) . . ?
C108 P3 Ir1 93.57(9) . . ?
C108 P3 C113 102.74(14) . . ?
C113 P3 Ir1 129.03(9) . . ?
C130 P3 Ir1 119.03(10) . . ?
C130 P3 C108 101.52(14) . . ?
C130 P3 C113 104.58(14) . . ?
C102 N101 Ir1 122.66(18) . . ?
C102 N101 C106 118.7(2) . . ?
C106 N101 Ir1 118.62(18) . . ?
C5 C4 Ir1 71.08(15) . . ?
C5 C4 C11 121.4(3) . . ?
C11 C4 Ir1 113.59(19) . . ?
C4 C5 Ir1 71.80(16) . . ?
C4 C5 C6 122.2(3) . . ?
C6 C5 Ir1 114.7(2) . . ?
C5 C6 C7 113.3(2) . . ?
C8 C7 C6 112.0(2) . . ?
C7 C8 Ir1 115.3(2) . . ?
C9 C8 Ir1 70.98(16) . . ?
C9 C8 C7 123.3(3) . . ?
C8 C9 Ir1 70.19(16) . . ?
C8 C9 C10 120.3(3) . . ?
C10 C9 Ir1 116.1(2) . . ?
C11 C10 C9 112.9(2) . . ?
C4 C11 C10 113.2(2) . . ?
N101 C102 C103 120.3(3) . . ?
N101 C102 C107 118.0(2) . . ?
C103 C102 C107 121.5(3) . . ?
C104 C103 C102 120.1(3) . . ?
C103 C104 C105 119.0(3) . . ?
C104 C105 C106 119.4(3) . . ?
N101 C106 C105 120.9(3) . . ?
N101 C106 C108 115.4(2) . . ?
C105 C106 C108 123.1(3) . . ?
C102 C107 P2 114.35(19) . . ?
C106 C108 P3 107.42(19) . . ?
C110 C109 P2 109.6(2) . . ?
C110 C109 C111 110.3(2) . . ?
C110 C109 C112 108.1(3) . . ?
C111 C109 P2 111.0(2) . . ?
C111 C109 C112 107.4(2) . . ?
C112 C109 P2 110.4(2) . . ?
C114 C113 P3 109.4(2) . . ?
C114 C113 C115 107.4(3) . . ?
C114 C113 C116 108.6(2) . . ?
C115 C113 P3 110.7(2) . . ?
C115 C113 C116 109.0(3) . . ?
C116 C113 P3 111.6(2) . . ?
C118 C117 P2 111.17(19) . . ?
C119 C118 C117 114.3(2) . . ?
C118 C119 C120 112.7(3) . . ?
C121 C120 C119 114.6(3) . . ?
C120 C121 C122 115.0(4) . . ?
C121 C122 C123 116.2(4) . . ?
C124 C123 C122 114.3(4) . . ?
C123 C124 C125 114.7(4) . . ?
C124 C125 C126 113.1(4) . . ?
C127 C126 C125 115.3(3) . . ?
C126 C127 C128 113.5(3) . . ?
C129 C128 C127 112.4(3) . . ?
C128 C129 C130 114.6(3) . . ?
C129 C130 P3 114.7(2) . . ?
C402 C401 C406 115.3(2) . . ?
C402 C401 B400 122.3(2) . . ?
C406 C401 B400 122.0(2) . . ?
C403 C402 C401 122.3(3) . . ?
C402 C403 C407 121.0(3) . . ?
C402 C403 C507 118.0(3) . . ?
C404 C403 C402 121.1(3) . . ?
C404 C403 C407 117.5(3) . . ?
C404 C403 C507 120.4(4) . . ?
C403 C404 C405 118.1(3) . . ?
C404 C405 C406 120.4(3) . . ?
C404 C405 C408 119.2(3) . . ?
C406 C405 C408 120.4(2) . . ?
C405 C406 C401 122.8(2) . . ?
F1 C407 F2 104.9(5) . . ?
F1 C407 F3 107.8(5) . . ?
F1 C407 C403 113.4(4) . . ?
F2 C407 C403 115.1(4) . . ?
F3 C407 F2 104.3(5) . . ?
F3 C407 C403 110.7(5) . . ?
F4 C408 F5 107.3(3) . . ?
F4 C408 F6 105.7(2) . . ?
F4 C408 C405 113.1(2) . . ?
F5 C408 F6 104.8(2) . . ?
F5 C408 C405 112.3(2) . . ?
F6 C408 C405 112.9(2) . . ?
C410 C409 B400 120.3(2) . . ?
C414 C409 C410 115.7(2) . . ?
C414 C409 B400 123.8(2) . . ?
C411 C410 C409 122.5(3) . . ?
C410 C411 C415 118.6(2) . . ?
C412 C411 C410 120.6(3) . . ?
C412 C411 C415 120.8(2) . . ?
C411 C412 C413 118.0(2) . . ?
C412 C413 C414 121.2(3) . . ?
C412 C413 C416 120.3(2) . . ?
C414 C413 C416 118.5(3) . . ?
C413 C414 C409 121.9(2) . . ?
F7 C415 C411 109.2(3) . . ?
F7A C415 C411 107.8(4) . . ?
F8 C415 F7 104.2(4) . . ?
F8 C415 F9 109.3(4) . . ?
F8 C415 C411 115.9(3) . . ?
F8A C415 F7A 103.7(4) . . ?
F8A C415 C411 114.3(4) . . ?
F9 C415 F7 103.1(4) . . ?
F9 C415 C411 113.9(4) . . ?
F9A C415 F7A 105.4(4) . . ?
F9A C415 F8A 109.2(5) . . ?
F9A C415 C411 115.4(4) . . ?
F10 C416 F12 105.1(3) . . ?
F10 C416 C413 112.3(2) . . ?
F11 C416 F10 106.2(3) . . ?
F11 C416 F12 106.7(2) . . ?
F11 C416 C413 113.2(3) . . ?
F12 C416 C413 112.8(2) . . ?
C418 C417 C422 115.5(2) . . ?
C418 C417 B400 122.5(2) . . ?
C422 C417 B400 121.5(2) . . ?
C419 C418 C417 122.4(2) . . ?
C418 C419 C423 118.6(2) . . ?
C420 C419 C418 120.8(3) . . ?
C420 C419 C423 120.5(2) . . ?
C419 C420 C421 118.0(3) . . ?
C420 C421 C422 121.1(3) . . ?
C420 C421 C424 120.1(3) . . ?
C422 C421 C424 118.8(3) . . ?
C421 C422 C417 122.2(3) . . ?
F13 C423 C419 111.9(3) . . ?
F13A C423 F14A 107.6(5) . . ?
F13A C423 F15A 105.5(5) . . ?
F13A C423 C419 113.6(5) . . ?
F14 C423 F13 105.6(4) . . ?
F14 C423 F15 107.5(4) . . ?
F14 C423 C419 113.5(3) . . ?
F14A C423 F15A 105.7(5) . . ?
F14A C423 C419 112.4(4) . . ?
F15 C423 F13 105.3(3) . . ?
F15 C423 C419 112.5(3) . . ?
F15A C423 C419 111.5(4) . . ?
F16 C424 C421 110.8(3) . . ?
F16A C424 C421 110.9(6) . . ?
F17 C424 F16 106.4(3) . . ?
F17 C424 F18 108.8(3) . . ?
F17 C424 C421 113.6(3) . . ?
F17A C424 F16A 106.0(6) . . ?
F17A C424 F18A 106.9(6) . . ?
F17A C424 C421 114.1(6) . . ?
F18 C424 F16 103.9(3) . . ?
F18 C424 C421 112.7(3) . . ?
F18A C424 F16A 105.2(6) . . ?
F18A C424 C421 113.0(6) . . ?
C426 C425 B400 121.1(2) . . ?
C430 C425 C426 115.5(2) . . ?
C430 C425 B400 123.3(2) . . ?
C427 C426 C425 122.4(2) . . ?
C426 C427 C431 118.3(2) . . ?
C428 C427 C426 120.9(2) . . ?
C428 C427 C431 120.7(2) . . ?
C427 C428 C429 117.7(2) . . ?
C428 C429 C430 121.2(2) . . ?
C428 C429 C432 120.1(2) . . ?
C430 C429 C432 118.6(2) . . ?
C429 C430 C425 122.3(2) . . ?
F19 C431 F20 105.6(2) . . ?
F19 C431 C427 112.3(2) . . ?
F20 C431 C427 112.3(2) . . ?
F21 C431 F19 107.2(2) . . ?
F21 C431 F20 105.4(2) . . ?
F21 C431 C427 113.3(2) . . ?
F22 C432 C429 112.4(2) . . ?
F23 C432 F22 105.0(2) . . ?
F23 C432 C429 112.6(2) . . ?
F24 C432 F22 106.3(3) . . ?
F24 C432 F23 106.3(3) . . ?
F24 C432 C429 113.6(2) . . ?
F1A C507 F3A 106.5(6) . . ?
F1A C507 C403 113.0(5) . . ?
F2A C507 F1A 105.0(6) . . ?
F2A C507 F3A 106.5(6) . . ?
F2A C507 C403 115.5(5) . . ?
F3A C507 C403 109.7(5) . . ?
C401 B400 C417 113.1(2) . . ?
C401 B400 C425 112.2(2) . . ?
C409 B400 C401 104.0(2) . . ?
C409 B400 C417 110.4(2) . . ?
C409 B400 C425 113.6(2) . . ?
C417 B400 C425 103.8(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.535
_oxdiff_exptl_absorpt_empirical_full_min 0.695
####################################################################### 
# 
# 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_0500abc19s
_database_code_depnum_ccdc_archive 'CCDC 2051204'
loop_
_audit_author_name
_audit_author_address
'Adrian Chaplin'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2020-12-18 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;

#====================================================================
# [Ir(PNP-14)(biph)][BArF4]
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT910_0500abc19s          
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         19 Note  
RESPONSE: 
In the context of the data set collected, this is a small number of 
reflections.
See _diffrn_reflns_number and 
_diffrn_reflns_point_group_measured_fraction_full 
;

_vrf_PLAT301_0500abc19s          
; 
PROBLEM: Main Residue  Disorder ..............(Resd  1  )        11% Note
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2019-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C41 H61 Ir N P2, C32 H12 B F24'
_chemical_formula_sum            'C73 H73 B F24 Ir N P2'
_chemical_formula_weight         1685.27
_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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   13.6582(2)
_cell_length_b                   13.3891(2)
_cell_length_c                   39.2775(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.272(2)
_cell_angle_gamma                90
_cell_volume                     7152.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12406
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.3440
_cell_measurement_theta_min      3.3280
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    4.974
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.395
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             3384
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 25 0.0057
0 9 -5 0.1641
-9 0 3 0.0180
9 0 -2 0.0248
0 -9 0 0.1375
0 0 -25 0.0017

_exptl_crystal_recrystallization_method 
'Crystals grown from C6H5F-hexane at 243 K'
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.007
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.1368 0.1438 25.3412 0.1431 0.9703 -0.1949
0.4202 8.5029 -5.2432 -0.0889 0.0223 0.9958
-8.8564 -0.3726 2.7211 0.9890 -0.1477 -0.0014
8.8611 -0.2808 -2.3287 -0.9863 0.1466 -0.0753
0.4525 -8.6797 0.3502 -0.0372 -0.1888 -0.9813
-0.1368 -0.1438 -25.3412 -0.1431 -0.9703 0.1949

_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            42570
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        70.067
_diffrn_reflns_theta_max         70.067
_diffrn_reflns_theta_min         6.509
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  32.00   1.00   15.00    --  -42.07  37.00  60.00   98
  2  ω   -117.00 -18.00   1.00   15.00    --  -42.07 -37.00  60.00   99
  3  ω     23.00  98.00   1.00   15.00    --   42.07-125.00-180.00   75
  4  ω     34.00 133.00   1.00   60.00    --  107.00 -45.00-180.00   99
  5  ω     81.00 178.00   1.00   60.00    --  107.00  45.00   0.00   97
  6  ω     24.00 110.00   1.00   60.00    --  107.00 -94.00  60.00   86
  7  ω     34.00 118.00   1.00   60.00    --  107.00-125.00-150.00   84
  8  ω     24.00 110.00   1.00   60.00    --  107.00 -94.00 -30.00   86
  9  ω     34.00 133.00   1.00   60.00    --  107.00 -45.00  30.00   99
 10  ω     81.00 178.00   1.00   60.00    --  107.00  45.00 120.00   97
 11  ω     34.00 118.00   1.00   60.00    --  107.00-125.00 -90.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Rigaku Oxford Diffraction: SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1097051000
_diffrn_orient_matrix_UB_12      -0.0011852000
_diffrn_orient_matrix_UB_13      0.0062468000
_diffrn_orient_matrix_UB_21      0.0273148000
_diffrn_orient_matrix_UB_22      0.0247075000
_diffrn_orient_matrix_UB_23      0.0380031000
_diffrn_orient_matrix_UB_31      -0.0071174000
_diffrn_orient_matrix_UB_32      0.1123525000
_diffrn_orient_matrix_UB_33      -0.0082882000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10269
_reflns_number_total             13504
_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 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.959
_refine_diff_density_min         -1.823
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     981
_refine_ls_number_reflns         13504
_refine_ls_number_restraints     342
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0190P)²+17.6757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1165
_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 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
 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
3. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F8 \\sim F9
\\sim F10 \\sim F10A \\sim F11 \\sim F11A \\sim F12 \\sim F12A \\sim F13 \\sim
F14 \\sim F15 \\sim F16 \\sim F17 \\sim F18 \\sim F19 \\sim F20 \\sim F21 \\sim
F22 \\sim F22A \\sim F23 \\sim F23A \\sim F24 \\sim F24A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F8)
\\sim Ueq, Uanis(F9) \\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(F17) \\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F19)
\\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(F21) \\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: with sigma of 0.007 and sigma for terminal
atoms of 0.014
4. Others
 Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(1)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(1)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(2)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C107(H10C,H10D), C108(H10A,H10B), C117(H11A,H11B), C118(H11W,H11X), C119(H11I,
 H11J), C120(H12K,H12L), C121(H12C,H12D), C122(H12M,H12N), C123(H12G,H12H),
 C124(H12O,H12P), C125(H12A,H12B), C126(H12Q,H12R), C127(H12I,H12J), C128(H12S,
 H12T), C129(H12E,H12F), C130(H13A,H13B)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14),
 C103(H103), C104(H104), C105(H105), 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:
 C110(H11K,H11L,H11M), C111(H11C,H11D,H11E), C112(H11N,H11O,H11P), C114(H11Q,
 H11R,H11S), C115(H11F,H11G,H11H), C116(H11T,H11U,H11V)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.17548(2) 0.99442(2) 0.61739(2) 0.02542(7) Uani 1 1 d . . . . .
P2 P 0.02424(11) 0.91354(10) 0.61395(4) 0.0275(3) Uani 1 1 d . . . . .
P3 P 0.34036(11) 1.02719(10) 0.62285(4) 0.0325(3) Uani 1 1 d . . . . .
N101 N 0.2183(4) 0.8596(3) 0.59258(13) 0.0315(11) Uani 1 1 d . . . . .
C4 C 0.1397(4) 1.0625(4) 0.57123(16) 0.0311(12) Uani 1 1 d . . . . .
C5 C 0.1470(5) 1.0211(4) 0.53930(16) 0.0388(14) Uani 1 1 d . . . . .
H5 H 0.1688 0.9541 0.5375 0.047 Uiso 1 1 calc R . . . .
C6 C 0.1229(6) 1.0761(5) 0.51021(18) 0.0467(17) Uani 1 1 d . . . . .
H6 H 0.1264 1.0464 0.4884 0.056 Uiso 1 1 calc R . . . .
C7 C 0.0937(6) 1.1741(5) 0.51259(18) 0.0498(18) Uani 1 1 d . . . . .
H7 H 0.0794 1.2130 0.4925 0.060 Uiso 1 1 calc R . . . .
C8 C 0.0854(5) 1.2154(5) 0.54432(18) 0.0413(15) Uani 1 1 d . . . . .
H8 H 0.0644 1.2827 0.5458 0.050 Uiso 1 1 calc R . . . .
C9 C 0.1066(4) 1.1615(4) 0.57389(17) 0.0305(12) Uani 1 1 d . . . . .
C10 C 0.1062(4) 1.2004(4) 0.60882(16) 0.0287(12) Uani 1 1 d . . . . .
C11 C 0.0788(5) 1.2968(4) 0.61720(19) 0.0407(15) Uani 1 1 d . . . . .
H11 H 0.0554 1.3418 0.5996 0.049 Uiso 1 1 calc R . . . .
C12 C 0.0852(6) 1.3275(4) 0.6507(2) 0.0488(18) Uani 1 1 d . . . . .
H12 H 0.0656 1.3932 0.6562 0.059 Uiso 1 1 calc R . . . .
C13 C 0.1197(6) 1.2633(5) 0.6764(2) 0.0452(16) Uani 1 1 d . . . . .
H13 H 0.1254 1.2850 0.6996 0.054 Uiso 1 1 calc R . . . .
C14 C 0.1464(5) 1.1665(4) 0.66837(17) 0.0347(13) Uani 1 1 d . . . . .
H14 H 0.1704 1.1229 0.6863 0.042 Uiso 1 1 calc R . . . .
C15 C 0.1393(4) 1.1316(4) 0.63528(15) 0.0281(12) Uani 1 1 d . . . . .
C102 C 0.1474(5) 0.8030(4) 0.57590(15) 0.0320(13) Uani 1 1 d . . . . .
C103 C 0.1737(6) 0.7230(4) 0.55624(18) 0.0431(16) Uani 1 1 d . . . . .
H103 H 0.1242 0.6814 0.5452 0.052 Uiso 1 1 calc R . . . .
C104 C 0.2708(7) 0.7037(4) 0.5527(2) 0.053(2) Uani 1 1 d . . . . .
H104 H 0.2886 0.6500 0.5387 0.064 Uiso 1 1 calc R . . . .
C105 C 0.3427(6) 0.7628(5) 0.5696(2) 0.0486(18) Uani 1 1 d . . . . .
H105 H 0.4104 0.7499 0.5677 0.058 Uiso 1 1 calc R . . . .
C106 C 0.3139(5) 0.8411(4) 0.58943(17) 0.0358(14) Uani 1 1 d . . . . .
C107 C 0.0431(5) 0.8310(4) 0.57761(16) 0.0352(14) Uani 1 1 d . . . . .
H10C H 0.0036 0.7695 0.5795 0.042 Uiso 1 1 calc R . . . .
H10D H 0.0189 0.8650 0.5561 0.042 Uiso 1 1 calc R . . . .
C108 C 0.3892(5) 0.9096(5) 0.6069(2) 0.0446(16) Uani 1 1 d . . . . .
H10A H 0.4383 0.9260 0.5907 0.053 Uiso 1 1 calc R . . . .
H10B H 0.4240 0.8736 0.6264 0.053 Uiso 1 1 calc R . . . .
C109 C 0.0047(5) 0.8252(4) 0.64940(17) 0.0347(13) Uani 1 1 d . . . . .
C110 C 0.0903(5) 0.7512(5) 0.65351(18) 0.0399(15) Uani 1 1 d . . . . .
H11K H 0.0915 0.7116 0.6326 0.060 Uiso 1 1 calc GR . . . .
H11L H 0.0820 0.7067 0.6728 0.060 Uiso 1 1 calc GR . . . .
H11M H 0.1523 0.7880 0.6577 0.060 Uiso 1 1 calc GR . . . .
C111 C 0.0026(5) 0.8846(5) 0.68243(18) 0.0420(15) Uani 1 1 d . . . . .
H11C H 0.0025 0.8385 0.7018 0.063 Uiso 1 1 calc GR . . . .
H11D H -0.0569 0.9259 0.6812 0.063 Uiso 1 1 calc GR . . . .
H11E H 0.0607 0.9276 0.6855 0.063 Uiso 1 1 calc GR . . . .
C112 C -0.0910(5) 0.7650(5) 0.6418(2) 0.0438(16) Uani 1 1 d . . . . .
H11N H -0.1468 0.8110 0.6384 0.066 Uiso 1 1 calc GR . . . .
H11O H -0.1002 0.7208 0.6611 0.066 Uiso 1 1 calc GR . . . .
H11P H -0.0868 0.7249 0.6211 0.066 Uiso 1 1 calc GR . . . .
C113 C 0.4089(5) 1.1299(5) 0.60453(19) 0.0397(15) Uani 1 1 d . . . . .
C114 C 0.3870(6) 1.1309(6) 0.5656(2) 0.060(2) Uani 1 1 d . . . . .
H11Q H 0.4075 1.0672 0.5562 0.090 Uiso 1 1 calc GR . . . .
H11R H 0.4232 1.1857 0.5559 0.090 Uiso 1 1 calc GR . . . .
H11S H 0.3163 1.1403 0.5597 0.090 Uiso 1 1 calc GR . . . .
C115 C 0.3738(5) 1.2281(5) 0.6194(2) 0.0495(18) Uani 1 1 d . . . . .
H11F H 0.3024 1.2338 0.6146 0.074 Uiso 1 1 calc GR . . . .
H11G H 0.4058 1.2844 0.6089 0.074 Uiso 1 1 calc GR . . . .
H11H H 0.3909 1.2289 0.6442 0.074 Uiso 1 1 calc GR . . . .
C116 C 0.5187(5) 1.1189(5) 0.6140(2) 0.0505(18) Uani 1 1 d . . . . .
H11T H 0.5319 1.1166 0.6389 0.076 Uiso 1 1 calc GR . . . .
H11U H 0.5532 1.1760 0.6050 0.076 Uiso 1 1 calc GR . . . .
H11V H 0.5420 1.0570 0.6041 0.076 Uiso 1 1 calc GR . . . .
C117 C -0.0944(5) 0.9728(4) 0.59957(17) 0.0375(14) Uani 1 1 d . . . . .
H11A H -0.0813 1.0241 0.5824 0.045 Uiso 1 1 calc R . . . .
H11B H -0.1363 0.9211 0.5875 0.045 Uiso 1 1 calc R . . . .
C118 C -0.1559(5) 1.0227(4) 0.62581(18) 0.0375(14) Uani 1 1 d . . . . .
H11W H -0.2217 1.0388 0.6144 0.045 Uiso 1 1 calc R . . . .
H11X H -0.1652 0.9742 0.6443 0.045 Uiso 1 1 calc R . . . .
C119 C -0.1108(5) 1.1183(5) 0.64191(18) 0.0399(14) Uani 1 1 d . . . . .
H11I H -0.0442 1.1030 0.6528 0.048 Uiso 1 1 calc R . . . .
H11J H -0.1037 1.1680 0.6237 0.048 Uiso 1 1 calc R . . . .
C120 C -0.1722(5) 1.1637(5) 0.6687(2) 0.0497(18) Uani 1 1 d . . . . .
H12K H -0.1542 1.2350 0.6717 0.060 Uiso 1 1 calc R . . . .
H12L H -0.2425 1.1608 0.6599 0.060 Uiso 1 1 calc R . . . .
C121 C -0.1596(6) 1.1124(5) 0.7033(2) 0.0502(18) Uani 1 1 d . . . . .
H12C H -0.1660 1.0394 0.6997 0.060 Uiso 1 1 calc R . . . .
H12D H -0.2137 1.1338 0.7167 0.060 Uiso 1 1 calc R . . . .
C122 C -0.0617(6) 1.1333(5) 0.7242(2) 0.0500(18) Uani 1 1 d . . . . .
H12M H -0.0078 1.1244 0.7093 0.060 Uiso 1 1 calc R . . . .
H12N H -0.0608 1.2039 0.7317 0.060 Uiso 1 1 calc R . . . .
C123 C -0.0422(6) 1.0678(6) 0.75511(19) 0.0534(19) Uani 1 1 d . . . . .
H12G H -0.0310 0.9988 0.7473 0.064 Uiso 1 1 calc R . . . .
H12H H -0.1019 1.0668 0.7676 0.064 Uiso 1 1 calc R . . . .
C124 C 0.0454(7) 1.0983(7) 0.7802(2) 0.062(2) Uani 1 1 d . . . . .
H12O H 0.0526 1.0480 0.7987 0.074 Uiso 1 1 calc R . . . .
H12P H 0.0292 1.1627 0.7907 0.074 Uiso 1 1 calc R . . . .
C125 C 0.1457(7) 1.1097(6) 0.76562(19) 0.058(2) Uani 1 1 d . . . . .
H12A H 0.1396 1.1614 0.7475 0.069 Uiso 1 1 calc R . . . .
H12B H 0.1940 1.1343 0.7841 0.069 Uiso 1 1 calc R . . . .
C126 C 0.1860(6) 1.0160(6) 0.75088(19) 0.0548(18) Uani 1 1 d . . . . .
H12Q H 0.1463 0.9999 0.7292 0.066 Uiso 1 1 calc R . . . .
H12R H 0.1783 0.9601 0.7669 0.066 Uiso 1 1 calc R . . . .
C127 C 0.2956(6) 1.0230(7) 0.74380(19) 0.059(2) Uani 1 1 d . . . . .
H12I H 0.3056 1.0854 0.7311 0.071 Uiso 1 1 calc R . . . .
H12J H 0.3365 1.0270 0.7659 0.071 Uiso 1 1 calc R . . . .
C128 C 0.3307(7) 0.9351(6) 0.7235(2) 0.059(2) Uani 1 1 d . . . . .
H12S H 0.2988 0.8736 0.7311 0.071 Uiso 1 1 calc R . . . .
H12T H 0.4025 0.9274 0.7291 0.071 Uiso 1 1 calc R . . . .
C129 C 0.3103(5) 0.9432(5) 0.68461(17) 0.0420(15) Uani 1 1 d . . . . .
H12E H 0.2398 0.9586 0.6789 0.050 Uiso 1 1 calc R . . . .
H12F H 0.3239 0.8779 0.6742 0.050 Uiso 1 1 calc R . . . .
C130 C 0.3727(5) 1.0243(5) 0.66896(17) 0.0401(15) Uani 1 1 d . . . . .
H13A H 0.4435 1.0090 0.6739 0.048 Uiso 1 1 calc R . . . .
H13B H 0.3597 1.0902 0.6790 0.048 Uiso 1 1 calc R . . . .
F1 F 0.4198(4) 0.3663(5) 0.50481(13) 0.0872(18) Uani 1 1 d . U . . .
F2 F 0.3387(5) 0.4972(4) 0.49923(12) 0.0934(19) Uani 1 1 d . U . . .
F3 F 0.2722(5) 0.3654(5) 0.51591(14) 0.100(2) Uani 1 1 d . U . . .
F4 F 0.1783(3) 0.5332(3) 0.62005(11) 0.0508(10) Uani 1 1 d . U . . .
F5 F 0.2750(3) 0.4787(3) 0.66197(10) 0.0558(11) Uani 1 1 d . U . . .
F6 F 0.2878(3) 0.6297(3) 0.64501(12) 0.0554(11) Uani 1 1 d . U . . .
F7 F 0.7101(5) 0.8161(4) 0.53284(14) 0.0798(18) Uani 1 1 d . U . . .
F8 F 0.5591(4) 0.8372(5) 0.53239(13) 0.0846(18) Uani 1 1 d . U . . .
F9 F 0.6578(5) 0.9441(3) 0.55587(12) 0.0792(18) Uani 1 1 d . U . . .
F10 F 0.6894(11) 0.7964(10) 0.70406(18) 0.076(4) Uani 0.54(2) 1 d D U P A 1
F10A F 0.6271(10) 0.9423(4) 0.6743(2) 0.042(3) Uani 0.46(2) 1 d D U P A 2
F11 F 0.5457(5) 0.8441(8) 0.6883(2) 0.047(3) Uani 0.54(2) 1 d D U P A 1
F11A F 0.7254(8) 0.8364(11) 0.6973(3) 0.064(4) Uani 0.46(2) 1 d D U P A 2
F12 F 0.6660(11) 0.9362(6) 0.6785(3) 0.065(3) Uani 0.54(2) 1 d D U P A 1
F12A F 0.5712(11) 0.8138(10) 0.6976(3) 0.071(4) Uani 0.46(2) 1 d D U P A 2
F13 F 0.6674(5) 0.2117(3) 0.51942(15) 0.0861(19) Uani 1 1 d . U . . .
F14 F 0.7209(5) 0.1533(3) 0.56630(14) 0.0825(19) Uani 1 1 d . U . . .
F15 F 0.8165(5) 0.1756(4) 0.5276(2) 0.102(2) Uani 1 1 d . U . . .
F16 F 0.9289(3) 0.6029(3) 0.53256(13) 0.0575(12) Uani 1 1 d . U . . .
F17 F 0.9955(3) 0.5657(4) 0.58158(12) 0.0632(12) Uani 1 1 d . U . . .
F18 F 1.0192(3) 0.4728(3) 0.53938(14) 0.0604(12) Uani 1 1 d . U . . .
F19 F 0.4834(4) 0.3065(4) 0.71363(16) 0.0764(16) Uani 1 1 d . U . . .
F20 F 0.5751(4) 0.1880(3) 0.69975(13) 0.0667(14) Uani 1 1 d . U . . .
F21 F 0.6043(4) 0.2602(4) 0.74763(11) 0.0690(14) Uani 1 1 d . U . . .
F22 F 0.9179(8) 0.5629(8) 0.7058(3) 0.075(3) Uani 0.62(2) 1 d D U P B 1
F22A F 0.9358(9) 0.4014(7) 0.7302(5) 0.067(4) Uani 0.38(2) 1 d D U P B 2
F23 F 0.9544(5) 0.4120(8) 0.7142(3) 0.073(3) Uani 0.62(2) 1 d D U P B 1
F23A F 0.8772(9) 0.5397(14) 0.7425(4) 0.079(5) Uani 0.38(2) 1 d D U P B 2
F24 F 0.8817(6) 0.4919(10) 0.75028(14) 0.064(3) Uani 0.62(2) 1 d D U P B 1
F24A F 0.9423(8) 0.5214(15) 0.6965(3) 0.066(4) Uani 0.38(2) 1 d D U P B 2
C201 C 0.5167(4) 0.4889(4) 0.59922(13) 0.0244(10) Uani 1 1 d . . . . .
C202 C 0.4827(4) 0.4577(4) 0.56604(14) 0.0277(11) Uani 1 1 d . . . . .
H202 H 0.5293 0.4433 0.5502 0.033 Uiso 1 1 calc R . . . .
C203 C 0.3836(5) 0.4472(4) 0.55571(15) 0.0310(13) Uani 1 1 d . . . . .
C204 C 0.3131(5) 0.4694(4) 0.57739(16) 0.0345(13) Uani 1 1 d . . . . .
H204 H 0.2452 0.4614 0.5703 0.041 Uiso 1 1 calc R . . . .
C205 C 0.3436(4) 0.5036(4) 0.60975(14) 0.0315(11) Uani 1 1 d . . . . .
C206 C 0.4427(4) 0.5130(4) 0.62026(14) 0.0283(11) Uani 1 1 d . . . . .
H206 H 0.4614 0.5368 0.6427 0.034 Uiso 1 1 calc R . . . .
C207 C 0.3527(5) 0.4192(5) 0.51934(18) 0.0446(16) Uani 1 1 d . . . . .
C208 C 0.2711(5) 0.5351(5) 0.63383(18) 0.0406(15) Uani 1 1 d . . . . .
C209 C 0.6403(4) 0.6318(4) 0.61437(14) 0.0237(11) Uani 1 1 d . . . . .
C210 C 0.6401(4) 0.6880(4) 0.58445(14) 0.0250(11) Uani 1 1 d . . . . .
H210 H 0.6383 0.6542 0.5631 0.030 Uiso 1 1 calc R . . . .
C211 C 0.6422(4) 0.7920(4) 0.58474(15) 0.0254(11) Uani 1 1 d . . . . .
C212 C 0.6427(4) 0.8444(4) 0.61532(16) 0.0290(12) Uani 1 1 d . . . . .
H212 H 0.6447 0.9153 0.6157 0.035 Uiso 1 1 calc R . . . .
C213 C 0.6401(4) 0.7901(4) 0.64503(14) 0.0289(12) Uani 1 1 d D . . . .
C214 C 0.6388(4) 0.6862(4) 0.64476(15) 0.0266(11) Uani 1 1 d . . . . .
H214 H 0.6369 0.6513 0.6657 0.032 Uiso 1 1 calc R . . . .
C215 C 0.6421(5) 0.8487(4) 0.55155(17) 0.0348(13) Uani 1 1 d . . . . .
C216 C 0.6383(4) 0.8434(3) 0.67862(15) 0.0400(15) Uani 1 1 d D . . . .
C217 C 0.7088(4) 0.4613(4) 0.58752(13) 0.0236(11) Uani 1 1 d . . . . .
C218 C 0.6978(4) 0.3630(4) 0.57548(15) 0.0277(12) Uani 1 1 d . . . . .
H218 H 0.6428 0.3252 0.5812 0.033 Uiso 1 1 calc R . . . .
C219 C 0.7639(5) 0.3194(4) 0.55567(15) 0.0298(12) Uani 1 1 d . . . . .
C220 C 0.8472(4) 0.3694(4) 0.54739(15) 0.0307(12) Uani 1 1 d . . . . .
H220 H 0.8929 0.3391 0.5338 0.037 Uiso 1 1 calc R . . . .
C221 C 0.8611(4) 0.4661(4) 0.55986(15) 0.0287(12) Uani 1 1 d . . . . .
C222 C 0.7935(4) 0.5100(4) 0.57932(13) 0.0266(10) Uani 1 1 d . . . . .
H222 H 0.8054 0.5762 0.5874 0.032 Uiso 1 1 calc R . . . .
C223 C 0.7445(5) 0.2146(4) 0.54257(19) 0.0397(15) Uani 1 1 d . . . . .
C224 C 0.9501(5) 0.5250(4) 0.55271(17) 0.0375(14) Uani 1 1 d . . . . .
C225 C 0.6628(4) 0.4601(4) 0.65034(14) 0.0243(11) Uani 1 1 d . . . . .
C226 C 0.6080(4) 0.3911(4) 0.66680(14) 0.0258(11) Uani 1 1 d . . . . .
H226 H 0.5463 0.3702 0.6560 0.031 Uiso 1 1 calc R . . . .
C227 C 0.6407(5) 0.3513(4) 0.69879(15) 0.0305(12) Uani 1 1 d . . . . .
C228 C 0.7296(5) 0.3789(4) 0.71551(14) 0.0319(13) Uani 1 1 d . . . . .
H228 H 0.7510 0.3523 0.7373 0.038 Uiso 1 1 calc R . . . .
C229 C 0.7873(4) 0.4471(4) 0.69948(13) 0.0303(12) Uani 1 1 d D . . . .
C230 C 0.7542(4) 0.4859(4) 0.66784(13) 0.0272(11) Uani 1 1 d . . . . .
H230 H 0.7949 0.5321 0.6574 0.033 Uiso 1 1 calc R . . . .
C231 C 0.5760(5) 0.2773(5) 0.71486(17) 0.0383(14) Uani 1 1 d . . . . .
C232 C 0.8838(4) 0.4778(3) 0.71694(12) 0.0373(14) Uani 1 1 d D . . . .
B200 B 0.6321(4) 0.5090(5) 0.61271(14) 0.0244(11) 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 P2 2.3253(15) . ?
Ir1 P3 2.2849(15) . ?
Ir1 N101 2.158(5) . ?
Ir1 C4 2.048(6) . ?
Ir1 C15 2.044(6) . ?
P2 C107 1.842(6) . ?
P2 C109 1.865(6) . ?
P2 C117 1.846(6) . ?
P3 C108 1.841(7) . ?
P3 C113 1.846(7) . ?
P3 C130 1.825(7) . ?
N101 C102 1.351(8) . ?
N101 C106 1.346(9) . ?
C4 C5 1.383(9) . ?
C4 C9 1.408(8) . ?
C5 C6 1.374(9) . ?
C6 C7 1.378(10) . ?
C7 C8 1.377(10) . ?
C8 C9 1.375(9) . ?
C9 C10 1.468(9) . ?
C10 C11 1.391(8) . ?
C10 C15 1.431(8) . ?
C11 C12 1.375(10) . ?
C12 C13 1.375(11) . ?
C13 C14 1.391(9) . ?
C14 C15 1.376(9) . ?
C102 C103 1.387(8) . ?
C102 C107 1.480(9) . ?
C103 C104 1.371(12) . ?
C104 C105 1.383(12) . ?
C105 C106 1.384(9) . ?
C106 C108 1.497(10) . ?
C109 C110 1.529(8) . ?
C109 C111 1.524(9) . ?
C109 C112 1.541(9) . ?
C113 C114 1.531(11) . ?
C113 C115 1.534(9) . ?
C113 C116 1.519(10) . ?
C117 C118 1.540(9) . ?
C118 C119 1.531(8) . ?
C119 C120 1.530(9) . ?
C120 C121 1.519(11) . ?
C121 C122 1.530(12) . ?
C122 C123 1.502(11) . ?
C123 C124 1.534(12) . ?
C124 C125 1.541(12) . ?
C125 C126 1.507(11) . ?
C126 C127 1.550(11) . ?
C127 C128 1.524(11) . ?
C128 C129 1.530(10) . ?
C129 C130 1.543(9) . ?
F1 C207 1.328(9) . ?
F2 C207 1.312(9) . ?
F3 C207 1.311(9) . ?
F4 C208 1.332(8) . ?
F5 C208 1.336(8) . ?
F6 C208 1.353(8) . ?
F7 C215 1.310(8) . ?
F8 C215 1.311(9) . ?
F9 C215 1.304(7) . ?
F10 C216 1.324(6) . ?
F10A C216 1.342(6) . ?
F11 C216 1.354(6) . ?
F11A C216 1.342(7) . ?
F12 C216 1.299(6) . ?
F12A C216 1.295(7) . ?
F13 C223 1.327(9) . ?
F14 C223 1.304(8) . ?
F15 C223 1.302(9) . ?
F16 C224 1.325(7) . ?
F17 C224 1.355(8) . ?
F18 C224 1.320(8) . ?
F19 C231 1.320(9) . ?
F20 C231 1.334(8) . ?
F21 C231 1.329(8) . ?
F22 C232 1.321(6) . ?
F22A C232 1.325(7) . ?
F23 C232 1.317(6) . ?
F23A C232 1.311(7) . ?
F24 C232 1.326(6) . ?
F24A C232 1.321(7) . ?
C201 C202 1.406(8) . ?
C201 C206 1.400(8) . ?
C201 B200 1.637(8) . ?
C202 C203 1.385(9) . ?
C203 C204 1.375(9) . ?
C203 C207 1.499(9) . ?
C204 C205 1.379(8) . ?
C205 C206 1.384(8) . ?
C205 C208 1.492(9) . ?
C209 C210 1.395(8) . ?
C209 C214 1.400(8) . ?
C209 B200 1.650(8) . ?
C210 C211 1.392(7) . ?
C211 C212 1.391(8) . ?
C211 C215 1.508(8) . ?
C212 C213 1.378(8) . ?
C213 C214 1.391(7) . ?
C213 C216 1.502(8) . ?
C217 C218 1.402(7) . ?
C217 C222 1.392(8) . ?
C217 B200 1.635(8) . ?
C218 C219 1.375(8) . ?
C219 C220 1.385(9) . ?
C219 C223 1.509(8) . ?
C220 C221 1.390(8) . ?
C221 C222 1.383(8) . ?
C221 C224 1.497(9) . ?
C225 C226 1.386(8) . ?
C225 C230 1.411(8) . ?
C225 B200 1.635(8) . ?
C226 C227 1.400(8) . ?
C227 C228 1.376(9) . ?
C227 C231 1.505(9) . ?
C228 C229 1.394(8) . ?
C229 C230 1.384(7) . ?
C229 C232 1.486(9) . ?

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
P3 Ir1 P2 163.24(5) . . ?
N101 Ir1 P2 81.96(14) . . ?
N101 Ir1 P3 84.12(15) . . ?
C4 Ir1 P2 90.98(17) . . ?
C4 Ir1 P3 98.67(17) . . ?
C4 Ir1 N101 91.4(2) . . ?
C15 Ir1 P2 101.36(16) . . ?
C15 Ir1 P3 93.59(16) . . ?
C15 Ir1 N101 172.5(2) . . ?
C15 Ir1 C4 81.9(2) . . ?
C107 P2 Ir1 97.9(2) . . ?
C107 P2 C109 103.7(3) . . ?
C107 P2 C117 101.7(3) . . ?
C109 P2 Ir1 116.1(2) . . ?
C117 P2 Ir1 124.6(2) . . ?
C117 P2 C109 108.6(3) . . ?
C108 P3 Ir1 100.9(2) . . ?
C108 P3 C113 106.9(3) . . ?
C113 P3 Ir1 129.6(2) . . ?
C130 P3 Ir1 103.7(2) . . ?
C130 P3 C108 104.9(3) . . ?
C130 P3 C113 108.5(3) . . ?
C102 N101 Ir1 118.4(4) . . ?
C106 N101 Ir1 120.0(4) . . ?
C106 N101 C102 120.7(5) . . ?
C5 C4 Ir1 126.4(4) . . ?
C5 C4 C9 119.7(6) . . ?
C9 C4 Ir1 113.9(4) . . ?
C6 C5 C4 120.5(6) . . ?
C5 C6 C7 120.2(7) . . ?
C8 C7 C6 119.5(6) . . ?
C9 C8 C7 121.7(6) . . ?
C4 C9 C10 115.6(5) . . ?
C8 C9 C4 118.4(6) . . ?
C8 C9 C10 125.8(5) . . ?
C11 C10 C9 125.1(6) . . ?
C11 C10 C15 120.0(6) . . ?
C15 C10 C9 115.0(5) . . ?
C12 C11 C10 120.6(6) . . ?
C13 C12 C11 120.2(6) . . ?
C12 C13 C14 119.7(7) . . ?
C15 C14 C13 122.2(6) . . ?
C10 C15 Ir1 113.5(4) . . ?
C14 C15 Ir1 129.1(4) . . ?
C14 C15 C10 117.3(5) . . ?
N101 C102 C103 119.5(6) . . ?
N101 C102 C107 119.1(5) . . ?
C103 C102 C107 121.4(6) . . ?
C104 C103 C102 120.3(7) . . ?
C103 C104 C105 119.6(6) . . ?
C104 C105 C106 118.6(7) . . ?
N101 C106 C105 121.2(6) . . ?
N101 C106 C108 118.5(5) . . ?
C105 C106 C108 120.3(6) . . ?
C102 C107 P2 113.0(4) . . ?
C106 C108 P3 115.1(5) . . ?
C110 C109 P2 109.2(4) . . ?
C110 C109 C112 108.0(5) . . ?
C111 C109 P2 108.6(4) . . ?
C111 C109 C110 108.8(6) . . ?
C111 C109 C112 110.8(6) . . ?
C112 C109 P2 111.4(5) . . ?
C114 C113 P3 109.6(5) . . ?
C114 C113 C115 109.5(6) . . ?
C115 C113 P3 107.6(5) . . ?
C116 C113 P3 110.9(5) . . ?
C116 C113 C114 110.1(6) . . ?
C116 C113 C115 109.0(6) . . ?
C118 C117 P2 119.9(5) . . ?
C119 C118 C117 114.5(5) . . ?
C120 C119 C118 113.0(6) . . ?
C121 C120 C119 114.2(6) . . ?
C120 C121 C122 114.8(6) . . ?
C123 C122 C121 114.1(7) . . ?
C122 C123 C124 115.7(7) . . ?
C123 C124 C125 117.1(6) . . ?
C126 C125 C124 115.4(7) . . ?
C125 C126 C127 114.3(7) . . ?
C128 C127 C126 113.7(7) . . ?
C127 C128 C129 115.5(6) . . ?
C128 C129 C130 113.0(6) . . ?
C129 C130 P3 108.5(4) . . ?
C202 C201 B200 125.0(5) . . ?
C206 C201 C202 114.9(5) . . ?
C206 C201 B200 119.8(5) . . ?
C203 C202 C201 122.2(6) . . ?
C202 C203 C207 119.1(6) . . ?
C204 C203 C202 121.2(5) . . ?
C204 C203 C207 119.5(6) . . ?
C203 C204 C205 118.2(6) . . ?
C204 C205 C206 120.7(6) . . ?
C204 C205 C208 121.0(5) . . ?
C206 C205 C208 118.3(5) . . ?
C205 C206 C201 122.8(5) . . ?
F1 C207 C203 113.4(6) . . ?
F2 C207 F1 103.6(7) . . ?
F2 C207 C203 112.8(6) . . ?
F3 C207 F1 105.6(6) . . ?
F3 C207 F2 107.5(7) . . ?
F3 C207 C203 113.3(7) . . ?
F4 C208 F5 106.9(6) . . ?
F4 C208 F6 106.0(5) . . ?
F4 C208 C205 113.6(6) . . ?
F5 C208 F6 105.5(6) . . ?
F5 C208 C205 112.7(5) . . ?
F6 C208 C205 111.6(6) . . ?
C210 C209 C214 116.0(5) . . ?
C210 C209 B200 120.6(5) . . ?
C214 C209 B200 123.1(5) . . ?
C211 C210 C209 122.3(5) . . ?
C210 C211 C215 119.9(5) . . ?
C212 C211 C210 120.7(5) . . ?
C212 C211 C215 119.5(5) . . ?
C213 C212 C211 117.8(5) . . ?
C212 C213 C214 121.5(5) . . ?
C212 C213 C216 119.8(4) . . ?
C214 C213 C216 118.7(5) . . ?
C213 C214 C209 121.7(5) . . ?
F7 C215 F8 105.0(6) . . ?
F7 C215 C211 111.9(5) . . ?
F8 C215 C211 111.7(5) . . ?
F9 C215 F7 106.4(6) . . ?
F9 C215 F8 108.2(6) . . ?
F9 C215 C211 113.2(5) . . ?
F10 C216 F11 103.4(6) . . ?
F10 C216 C213 112.8(5) . . ?
F10A C216 F11A 102.9(5) . . ?
F10A C216 C213 111.6(5) . . ?
F11 C216 C213 110.0(5) . . ?
F11A C216 C213 111.1(5) . . ?
F12 C216 F10 108.9(6) . . ?
F12 C216 F11 106.0(6) . . ?
F12 C216 C213 115.0(6) . . ?
F12A C216 F10A 107.2(6) . . ?
F12A C216 F11A 107.7(6) . . ?
F12A C216 C213 115.4(5) . . ?
C218 C217 B200 121.1(5) . . ?
C222 C217 C218 115.3(5) . . ?
C222 C217 B200 123.3(5) . . ?
C219 C218 C217 122.3(6) . . ?
C218 C219 C220 121.6(5) . . ?
C218 C219 C223 118.9(6) . . ?
C220 C219 C223 119.5(6) . . ?
C219 C220 C221 117.2(6) . . ?
C220 C221 C224 120.7(5) . . ?
C222 C221 C220 121.0(6) . . ?
C222 C221 C224 118.3(5) . . ?
C221 C222 C217 122.7(5) . . ?
F13 C223 C219 111.4(5) . . ?
F14 C223 F13 103.8(6) . . ?
F14 C223 C219 112.9(6) . . ?
F15 C223 F13 105.3(7) . . ?
F15 C223 F14 108.5(6) . . ?
F15 C223 C219 114.2(6) . . ?
F16 C224 F17 104.0(5) . . ?
F16 C224 C221 113.0(5) . . ?
F17 C224 C221 111.8(5) . . ?
F18 C224 F16 107.7(6) . . ?
F18 C224 F17 104.8(6) . . ?
F18 C224 C221 114.7(5) . . ?
C226 C225 C230 115.3(5) . . ?
C226 C225 B200 125.7(5) . . ?
C230 C225 B200 119.0(5) . . ?
C225 C226 C227 122.1(5) . . ?
C226 C227 C231 118.4(6) . . ?
C228 C227 C226 121.4(6) . . ?
C228 C227 C231 120.2(5) . . ?
C227 C228 C229 118.1(5) . . ?
C228 C229 C232 119.1(5) . . ?
C230 C229 C228 120.0(6) . . ?
C230 C229 C232 120.9(5) . . ?
C229 C230 C225 123.2(5) . . ?
F19 C231 F20 106.3(6) . . ?
F19 C231 F21 106.2(6) . . ?
F19 C231 C227 112.7(5) . . ?
F20 C231 C227 112.7(6) . . ?
F21 C231 F20 105.4(5) . . ?
F21 C231 C227 112.9(6) . . ?
F22 C232 F24 104.1(5) . . ?
F22 C232 C229 114.2(5) . . ?
F22A C232 C229 112.9(6) . . ?
F23 C232 F22 105.5(6) . . ?
F23 C232 F24 105.0(5) . . ?
F23 C232 C229 113.7(5) . . ?
F23A C232 F22A 105.0(6) . . ?
F23A C232 F24A 105.9(6) . . ?
F23A C232 C229 114.0(6) . . ?
F24 C232 C229 113.3(5) . . ?
F24A C232 F22A 104.4(6) . . ?
F24A C232 C229 113.7(6) . . ?
C201 B200 C209 103.7(4) . . ?
C217 B200 C201 113.0(4) . . ?
C217 B200 C209 111.6(4) . . ?
C225 B200 C201 112.7(4) . . ?
C225 B200 C209 110.6(4) . . ?
C225 B200 C217 105.4(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.009
_oxdiff_exptl_absorpt_empirical_full_min 0.532
####################################################################### 
# 
# 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_0564abc19s
_database_code_depnum_ccdc_archive 'CCDC 2051206'
loop_
_audit_author_name
_audit_author_address
'Adrian Chaplin'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2020-12-18 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;

#====================================================================
# [Ir(PNP-14)(CHCHtBu)(C(CHtBu)CCtBu)][BArF4]
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT910_0564abc19s          
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         26 Note  
RESPONSE: 
In the context of the data set collected, this is a small number of 
reflections.
See _diffrn_reflns_number and 
_diffrn_reflns_point_group_measured_fraction_full 
;

_vrf_PLAT301_0564abc19s          
; 
PROBLEM: Main Residue  Disorder ..............(Resd  1  )        21% Note
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;

_vrf_PLAT302_0564abc19s          
; 
PROBLEM: Anion/Solvent/Minor-Residue Disorder (Resd  2  )         6% Note 
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2020-10-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         
'C47 H83 Ir0.96 N P1.91, 0.04(Ir P2), C32 H12 B F24'
_chemical_formula_sum            'C79 H95 B F24 Ir N P2'
_chemical_formula_weight         1779.50
_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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   14.33551(13)
_cell_length_b                   17.06824(16)
_cell_length_c                   17.35886(15)
_cell_angle_alpha                72.0620(8)
_cell_angle_beta                 88.7669(7)
_cell_angle_gamma                88.6010(8)
_cell_volume                     4039.29(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    61561
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.5490
_cell_measurement_theta_min      3.0260
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    4.431
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.450
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 4 -8 0.0943
3 -10 -4 0.0830
-3 0 10 0.0858
0 -8 4 0.1098
8 4 4 0.0437
-1 -1 -11 0.0746
-7 7 4 0.0718
0 -11 -5 0.0772
-8 -1 -6 0.0266
-9 -1 -5 0.0307
-2 0 -11 0.0684

_exptl_crystal_recrystallization_method 
'Crystals grown from Et2O-SiMe4 at 293 K'
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.097
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.9368 4.2766 -8.2850 -0.0533 0.3699 0.9275
3.1416 -10.2952 -4.0409 0.1645 -0.9722 0.1668
-3.3515 0.4324 10.0649 -0.0219 0.0745 -0.9970
0.0832 -8.4156 4.3337 0.1229 -0.7687 -0.6277
8.4457 3.5136 4.4434 -0.9854 -0.1647 0.0440
-1.4999 -1.3555 -10.9519 0.5038 0.0922 0.8589
-6.5584 7.4997 3.7946 0.2300 0.9036 -0.3614
0.4438 -10.8733 -5.3027 0.4576 -0.8755 0.1553
-7.8210 -1.1011 -6.2233 0.9093 0.3604 0.2081
-8.5858 -1.2189 -4.5524 0.9299 0.3668 0.0288
-2.1792 -0.2677 -10.5398 0.5174 0.2119 0.8291

_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            78361
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        70.075
_diffrn_reflns_theta_max         70.075
_diffrn_reflns_theta_min         6.363
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  33.00   1.00    1.00    --  -41.82  37.00  60.00   99
  2  ω   -116.00 -17.00   1.00    1.00    --  -41.82 -37.00-120.00   99
  3  ω    -87.00  -6.00   1.00    1.00    --  -41.82 125.00 120.00   81
  4  ω    -66.00  33.00   1.00    1.00    --  -41.82  37.00-180.00   99
  5  ω      7.00  33.00   1.00    1.00    --   41.82  84.00  60.67   26
  6  ω      8.00  34.00   1.00    1.00    --   41.82  83.00 -25.30   26
  7  ω     10.00  36.00   1.00    1.00    --   41.82  75.00 124.50   26
  8  ω      8.00  34.00   1.00    1.00    --   41.82  83.00 -92.53   26
  9  ω     97.00 178.00   1.00    4.00    --  107.00 125.00   0.00   81
 10  ω     78.00 178.00   1.00    4.00    --  107.00  61.00 -30.00  100
 11  ω     34.00 112.00   1.00    4.00    --  107.00-125.00 -60.00   78
 12  ω     24.00 107.00   1.00    4.00    --  107.00 -94.00  90.00   83
 13  ω     35.00 136.00   1.00    4.00    --  107.00 -61.00 120.00  101
 14  ω     34.00 133.00   1.00    4.00    --  107.00 -45.00  60.00   99
 15  ω    103.00 178.00   1.00    4.00    --  107.00  77.00   0.00   75
 16  ω     97.00 178.00   1.00    4.00    --  107.00 125.00-120.00   81
 17  ω     78.00 178.00   1.00    4.00    --  107.00  61.00  60.00  100
 18  ω     81.00 178.00   1.00    4.00    --  107.00  45.00  90.00   97
 19  ω     34.00 112.00   1.00    4.00    --  107.00-125.00 -30.00   78
 20  ω     97.00 178.00   1.00    4.00    --  107.00 125.00  90.00   81
 21  ω     24.00 107.00   1.00    4.00    --  107.00 -94.00-180.00   83
 22  ω    103.00 178.00   1.00    4.00    --  107.00  77.00 120.00   75
 23  ω     24.00 107.00   1.00    4.00    --  107.00 -94.00  60.00   83
 24  ω     34.00 112.00   1.00    4.00    --  107.00-125.00  60.00   78
 25  ω     24.00 107.00   1.00    4.00    --  107.00 -94.00 -90.00   83
 26  ω     24.00 107.00   1.00    4.00    --  107.00 -94.00   0.00   83
 27  ω     81.00 178.00   1.00    4.00    --  107.00  45.00 -30.00   97
 28  ω     24.00 107.00   1.00    4.00    --  107.00 -94.00 150.00   83
 29  ω    103.00 178.00   1.00    4.00    --  107.00  77.00-180.00   75
 30  ω    103.00 178.00   1.00    4.00    --  107.00  77.00-120.00   75
 31  ω     78.00 178.00   1.00    4.00    --  107.00  61.00   0.00  100
 32  ω     24.00 107.00   1.00    4.00    --  107.00 -94.00 -60.00   83
 33  ω     34.00 112.00   1.00    4.00    --  107.00-125.00 120.00   78
 34  ω   -114.00 -14.00   1.00    1.00    --  -41.82 -57.00   0.00  100
 35  ω    -87.00  -6.00   1.00    1.00    --  -41.82 125.00-150.00   81
 36  ω   -114.00 -14.00   1.00    1.00    --  -41.82 -57.00  60.00  100
 37  ω   -116.00 -17.00   1.00    1.00    --  -41.82 -37.00 120.00   99
 38  ω      7.00  33.00   1.00    1.00    --   41.82  84.00-129.58   26
 39  ω      8.00  34.00   1.00    1.00    --   41.82  83.00  27.49   26
 40  ω      8.00  42.00   1.00    1.00    --   41.82  82.00 173.79   34
 41  ω     81.00 176.00   1.00    4.00    --  107.00  45.00-150.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Rigaku Oxford Diffraction: SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0879328000
_diffrn_orient_matrix_UB_12      -0.0309836000
_diffrn_orient_matrix_UB_13      -0.0301218000
_diffrn_orient_matrix_UB_21      -0.0482095000
_diffrn_orient_matrix_UB_22      0.0845397000
_diffrn_orient_matrix_UB_23      -0.0122812000
_diffrn_orient_matrix_UB_31      0.0387522000
_diffrn_orient_matrix_UB_32      0.0299437000
_diffrn_orient_matrix_UB_33      -0.0874375000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14980
_reflns_number_total             15312
_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 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1110
_refine_ls_number_reflns         15312
_refine_ls_number_restraints     540
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0220
_refine_ls_restrained_S_all      1.150
_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)+(0.0235P)²+3.1414P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0542
_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-F4 \\sim C208-F5 \\sim C208-F6 \\sim C208-F4A \\sim C208-F5A \\sim
C208-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 C205-F4A \\sim C205-F5A \\sim
C205-F6A
 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
 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
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 F19A \\sim F20 \\sim F20A \\sim F21 \\sim F21A \\sim F22 \\sim F22A
\\sim F23 \\sim F23A \\sim F24 \\sim F24A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
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(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: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(Ir1A)=Sof(P2A)=Sof(P3A)=1-FVAR(1)
 Sof(Ir1)=Sof(P2)=Sof(P3)=FVAR(1)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=1-FVAR(2)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(2)
 Fixed Sof: F4(0.5) F4A(0.5) F5(0.5) F5A(0.5) F6(0.5) F6A(0.5) F13(0.5)
 F13A(0.5) F14(0.5) F14A(0.5) F15(0.5) F15A(0.5) F22(0.5) F22A(0.5) F23(0.5)
 F23A(0.5) F24(0.5) F24A(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C107(H10A,H10B), C108(H10C,H10D), C117(H11V,H11W), C118(H11X,H11Y), C119(H11Z,
 H), C120(H12D,H12E), C121(H12F,H12G), C122(H12H,H12I), C123(H12J,H12K),
 C124(H12L,H12M), C125(H12N,H12O), C126(H12P,H12Q), C127(H12R,H12S), C128(H12T,
 H12U), C129(H12V,H12W), C130(H13D,H13E)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C9(H9), C103(H103), C104(H104), C105(H105), 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:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,
 H19B,H19C), C20(H20A,H20B,H20C), C110(H11D,H11E,H11F), C111(H11G,H11H,H11I),
 C112(H11J,H11K,H11L), C114(H11M,H11N,H11O), C115(H11P,H11Q,H11R), C116(H11S,
 H11T,H11U)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.69902(2) 0.71067(2) 0.15689(2) 0.01920(3) Uani 0.9570(5) 1 d . . P A 1
P2 P 0.66066(3) 0.84915(3) 0.12751(3) 0.02392(10) Uani 0.9570(5) 1 d . . P A 1
P3 P 0.69743(3) 0.56520(3) 0.20797(3) 0.02224(9) Uani 0.9570(5) 1 d . . P A 1
N101 N 0.60186(11) 0.69879(10) 0.25362(10) 0.0263(3) Uani 1 1 d . . . A 1
C4 C 0.60640(14) 0.71050(11) 0.06912(11) 0.0257(4) Uani 1 1 d . . . A 1
H4 H 0.6336 0.7074 0.0197 0.031 Uiso 1 1 calc R . . A 1
C5 C 0.51361(14) 0.71402(12) 0.07089(12) 0.0280(4) Uani 1 1 d . . . A 1
H5 H 0.4857 0.7162 0.1203 0.034 Uiso 1 1 calc R . . A 1
C6 C 0.82438(17) 0.72545(12) 0.09515(14) 0.0272(4) Uani 1 1 d . . . A 1
C7 C 0.85870(13) 0.71357(12) 0.17420(12) 0.0274(4) Uani 1 1 d . . . A 1
C8 C 0.86195(14) 0.70146(12) 0.24692(12) 0.0303(4) Uani 1 1 d . . . A 1
C9 C 0.86854(15) 0.74302(13) 0.02392(13) 0.0334(4) Uani 1 1 d . . . A 1
H9 H 0.8306 0.7485 -0.0217 0.040 Uiso 1 1 calc R . . A 1
C10 C 0.44611(14) 0.71505(13) 0.00369(13) 0.0308(4) Uani 1 1 d . . . A 1
C11 C 0.49517(16) 0.70392(15) -0.07111(14) 0.0386(5) Uani 1 1 d . . . A 1
H11A H 0.5303 0.6516 -0.0560 0.058 Uiso 1 1 calc GR . . A 1
H11B H 0.5381 0.7494 -0.0938 0.058 Uiso 1 1 calc GR . . A 1
H11C H 0.4487 0.7037 -0.1116 0.058 Uiso 1 1 calc GR . . A 1
C12 C 0.37564(16) 0.64595(15) 0.03663(15) 0.0405(5) Uani 1 1 d . . . A 1
H12A H 0.3277 0.6501 -0.0039 0.061 Uiso 1 1 calc GR . . A 1
H12B H 0.3462 0.6512 0.0863 0.061 Uiso 1 1 calc GR . . A 1
H12C H 0.4080 0.5924 0.0485 0.061 Uiso 1 1 calc GR . . A 1
C13 C 0.39285(16) 0.79778(14) -0.02050(14) 0.0374(5) Uani 1 1 d . . . A 1
H13A H 0.4358 0.8420 -0.0473 0.056 Uiso 1 1 calc GR . . A 1
H13B H 0.3657 0.8077 0.0280 0.056 Uiso 1 1 calc GR . . A 1
H13C H 0.3429 0.7965 -0.0577 0.056 Uiso 1 1 calc GR . . A 1
C14 C 0.83175(18) 0.69058(16) 0.39487(14) 0.0439(5) Uani 1 1 d . . . A 1
H14A H 0.8005 0.7448 0.3801 0.066 Uiso 1 1 calc GR . . A 1
H14B H 0.8638 0.6808 0.4464 0.066 Uiso 1 1 calc GR . . A 1
H14C H 0.7853 0.6479 0.4005 0.066 Uiso 1 1 calc GR . . A 1
C15 C 0.97380(19) 0.75649(19) 0.31998(17) 0.0542(7) Uani 1 1 d . . . A 1
H15A H 1.0203 0.7555 0.2780 0.081 Uiso 1 1 calc GR . . A 1
H15B H 1.0051 0.7477 0.3717 0.081 Uiso 1 1 calc GR . . A 1
H15C H 0.9411 0.8100 0.3047 0.081 Uiso 1 1 calc GR . . A 1
C16 C 0.9531(2) 0.60347(18) 0.35290(16) 0.0536(7) Uani 1 1 d . . . A 1
H16A H 0.9077 0.5604 0.3564 0.080 Uiso 1 1 calc GR . . A 1
H16B H 0.9822 0.5936 0.4057 0.080 Uiso 1 1 calc GR . . A 1
H16C H 1.0012 0.6025 0.3122 0.080 Uiso 1 1 calc GR . . A 1
C17 C 0.97252(17) 0.75541(17) 0.00658(15) 0.0447(6) Uani 1 1 d . . . A 1
C18 C 0.99980(18) 0.72509(19) -0.06552(16) 0.0510(6) Uani 1 1 d . . . A 1
H18A H 0.9885 0.6659 -0.0514 0.077 Uiso 1 1 calc GR . . A 1
H18B H 1.0661 0.7354 -0.0788 0.077 Uiso 1 1 calc GR . . A 1
H18C H 0.9622 0.7547 -0.1124 0.077 Uiso 1 1 calc GR . . A 1
C018 C 0.90305(16) 0.68786(14) 0.32855(13) 0.0357(5) Uani 1 1 d . . . A 1
C19 C 1.03251(18) 0.7083(3) 0.07746(18) 0.0730(10) Uani 1 1 d . . . A 1
H19A H 1.0237 0.7322 0.1218 0.109 Uiso 1 1 calc GR . . A 1
H19B H 1.0983 0.7119 0.0604 0.109 Uiso 1 1 calc GR . . A 1
H19C H 1.0143 0.6504 0.0960 0.109 Uiso 1 1 calc GR . . A 1
C20 C 0.9915(2) 0.8483(2) -0.0189(2) 0.0780(11) Uani 1 1 d . . . A 1
H20A H 0.9484 0.8775 -0.0617 0.117 Uiso 1 1 calc GR . . A 1
H20B H 1.0559 0.8580 -0.0391 0.117 Uiso 1 1 calc GR . . A 1
H20C H 0.9823 0.8684 0.0279 0.117 Uiso 1 1 calc GR . . A 1
C102 C 0.54567(14) 0.76301(13) 0.25663(13) 0.0305(4) Uani 1 1 d . . . A 1
C103 C 0.48660(15) 0.75633(15) 0.32239(15) 0.0381(5) Uani 1 1 d . . . A 1
H103 H 0.4474 0.8015 0.3241 0.046 Uiso 1 1 calc R . . A 1
C104 C 0.48511(17) 0.68342(16) 0.38561(15) 0.0427(5) Uani 1 1 d . . . A 1
H104 H 0.4432 0.6775 0.4301 0.051 Uiso 1 1 calc R . . A 1
C105 C 0.54460(17) 0.61942(15) 0.38377(14) 0.0395(5) Uani 1 1 d . . . A 1
H105 H 0.5451 0.5695 0.4275 0.047 Uiso 1 1 calc R . . A 1
C106 C 0.60395(14) 0.62860(13) 0.31730(12) 0.0298(4) Uani 1 1 d . . . A 1
C107 C 0.54927(14) 0.84002(12) 0.18534(13) 0.0316(4) Uani 1 1 d . . . A 1
H10A H 0.5407 0.8885 0.2048 0.038 Uiso 1 1 calc R . . A 1
H10B H 0.4971 0.8402 0.1489 0.038 Uiso 1 1 calc R . . A 1
C108 C 0.67434(15) 0.56301(13) 0.31348(12) 0.0305(4) Uani 1 1 d . . . A 1
H10C H 0.6506 0.5083 0.3450 0.037 Uiso 1 1 calc R . . A 1
H10D H 0.7333 0.5717 0.3382 0.037 Uiso 1 1 calc R . . A 1
C109 C 0.73095(16) 0.92212(13) 0.16218(14) 0.0342(4) Uani 1 1 d . . . A 1
C110 C 0.73490(18) 0.88959(15) 0.25424(14) 0.0419(5) Uani 1 1 d . . . A 1
H11D H 0.6722 0.8918 0.2772 0.063 Uiso 1 1 calc GR . . A 1
H11E H 0.7768 0.9236 0.2739 0.063 Uiso 1 1 calc GR . . A 1
H11F H 0.7583 0.8325 0.2708 0.063 Uiso 1 1 calc GR . . A 1
C111 C 0.82967(16) 0.92632(14) 0.12558(15) 0.0401(5) Uani 1 1 d . . . A 1
H11G H 0.8597 0.8717 0.1440 0.060 Uiso 1 1 calc GR . . A 1
H11H H 0.8663 0.9655 0.1429 0.060 Uiso 1 1 calc GR . . A 1
H11I H 0.8262 0.9445 0.0664 0.060 Uiso 1 1 calc GR . . A 1
C112 C 0.68591(19) 1.00871(14) 0.13544(16) 0.0455(6) Uani 1 1 d . . . A 1
H11J H 0.6927 1.0326 0.0766 0.068 Uiso 1 1 calc GR . . A 1
H11K H 0.7168 1.0437 0.1622 0.068 Uiso 1 1 calc GR . . A 1
H11L H 0.6195 1.0051 0.1505 0.068 Uiso 1 1 calc GR . . A 1
C113 C 0.60375(15) 0.49565(12) 0.19317(13) 0.0319(4) Uani 1 1 d . . . A 1
C114 C 0.50921(15) 0.52255(14) 0.22080(14) 0.0365(5) Uani 1 1 d . . . A 1
H11M H 0.5098 0.5135 0.2793 0.055 Uiso 1 1 calc GR . . A 1
H11N H 0.4596 0.4902 0.2081 0.055 Uiso 1 1 calc GR . . A 1
H11O H 0.4978 0.5811 0.1926 0.055 Uiso 1 1 calc GR . . A 1
C115 C 0.59789(17) 0.49839(14) 0.10426(14) 0.0378(5) Uani 1 1 d . . . A 1
H11P H 0.5453 0.4654 0.0978 0.057 Uiso 1 1 calc GR . . A 1
H11Q H 0.6560 0.4760 0.0880 0.057 Uiso 1 1 calc GR . . A 1
H11R H 0.5886 0.5555 0.0702 0.057 Uiso 1 1 calc GR . . A 1
C116 C 0.62451(18) 0.40661(13) 0.24639(15) 0.0427(5) Uani 1 1 d . . . A 1
H11S H 0.6830 0.3868 0.2280 0.064 Uiso 1 1 calc GR . . A 1
H11T H 0.5734 0.3711 0.2421 0.064 Uiso 1 1 calc GR . . A 1
H11U H 0.6304 0.4053 0.3029 0.064 Uiso 1 1 calc GR . . A 1
C117 C 0.62197(16) 0.90515(12) 0.02507(13) 0.0343(4) Uani 1 1 d . . . A 1
H11V H 0.5671 0.8767 0.0134 0.041 Uiso 1 1 calc R . . A 1
H11W H 0.6006 0.9609 0.0247 0.041 Uiso 1 1 calc R . . A 1
C118 C 0.69245(17) 0.91483(15) -0.04362(14) 0.0415(5) Uani 1 1 d . . . A 1
H11X H 0.7270 0.8621 -0.0360 0.050 Uiso 1 1 calc R . . A 1
H11Y H 0.7380 0.9572 -0.0428 0.050 Uiso 1 1 calc R . . A 1
C119 C 0.6437(2) 0.94012(16) -0.12574(15) 0.0483(6) Uani 1 1 d . . . A 1
H11Z H 0.5985 0.8971 -0.1258 0.058 Uiso 1 1 calc R . . A 1
H H 0.6078 0.9919 -0.1317 0.058 Uiso 1 1 calc R . . A 1
C120 C 0.7089(2) 0.95281(18) -0.19871(16) 0.0575(7) Uani 1 1 d . . . A 1
H12D H 0.6711 0.9726 -0.2483 0.069 Uiso 1 1 calc R . . A 1
H12E H 0.7526 0.9971 -0.1993 0.069 Uiso 1 1 calc R . . A 1
C121 C 0.7660(2) 0.87806(19) -0.20301(16) 0.0560(7) Uani 1 1 d . . . A 1
H12F H 0.8137 0.8657 -0.1604 0.067 Uiso 1 1 calc R . . A 1
H12G H 0.7992 0.8924 -0.2559 0.067 Uiso 1 1 calc R . . A 1
C122 C 0.7104(2) 0.80002(18) -0.19300(15) 0.0509(6) Uani 1 1 d . . . A 1
H12H H 0.6915 0.7765 -0.1354 0.061 Uiso 1 1 calc R . . A 1
H12I H 0.6529 0.8150 -0.2252 0.061 Uiso 1 1 calc R . . A 1
C123 C 0.7643(2) 0.73531(19) -0.21911(16) 0.0559(7) Uani 1 1 d . . . A 1
H12J H 0.8260 0.7268 -0.1930 0.067 Uiso 1 1 calc R . . A 1
H12K H 0.7751 0.7562 -0.2784 0.067 Uiso 1 1 calc R . . A 1
C124 C 0.7165(2) 0.65246(19) -0.19881(16) 0.0556(7) Uani 1 1 d . . . A 1
H12L H 0.7408 0.6231 -0.2364 0.067 Uiso 1 1 calc R . . A 1
H12M H 0.6489 0.6625 -0.2086 0.067 Uiso 1 1 calc R . . A 1
C125 C 0.72967(19) 0.59629(17) -0.11168(15) 0.0478(6) Uani 1 1 d . . . A 1
H12N H 0.7172 0.6289 -0.0742 0.057 Uiso 1 1 calc R . . A 1
H12O H 0.6830 0.5522 -0.0998 0.057 Uiso 1 1 calc R . . A 1
C126 C 0.82665(19) 0.55680(17) -0.09522(14) 0.0471(6) Uani 1 1 d . . . A 1
H12P H 0.8731 0.6009 -0.1048 0.056 Uiso 1 1 calc R . . A 1
H12Q H 0.8403 0.5262 -0.1344 0.056 Uiso 1 1 calc R . . A 1
C127 C 0.83859(19) 0.49779(15) -0.00925(15) 0.0436(5) Uani 1 1 d . . . A 1
H12R H 0.7904 0.4550 0.0011 0.052 Uiso 1 1 calc R . . A 1
H12S H 0.9003 0.4698 -0.0060 0.052 Uiso 1 1 calc R . . A 1
C128 C 0.83126(16) 0.53925(13) 0.05714(13) 0.0351(5) Uani 1 1 d . . . A 1
H12T H 0.7719 0.5713 0.0515 0.042 Uiso 1 1 calc R . . A 1
H12U H 0.8832 0.5781 0.0506 0.042 Uiso 1 1 calc R . . A 1
C129 C 0.83486(16) 0.47624(13) 0.14158(13) 0.0353(5) Uani 1 1 d . . . A 1
H12V H 0.8988 0.4521 0.1499 0.042 Uiso 1 1 calc R . . A 1
H12W H 0.7920 0.4312 0.1431 0.042 Uiso 1 1 calc R . . A 1
C130 C 0.80936(15) 0.50867(12) 0.21288(12) 0.0315(4) Uani 1 1 d . . . A 1
H13D H 0.8597 0.5453 0.2180 0.038 Uiso 1 1 calc R . . A 1
H13E H 0.8088 0.4612 0.2630 0.038 Uiso 1 1 calc R . . A 1
Ir1A Ir 0.7860(2) 0.73439(15) 0.06982(16) 0.0352(8) Uiso 0.0430(5) 1 d . . P A
2
P2A P 0.7746(12) 0.8772(10) 0.0476(10) 0.049(3) Uiso 0.0430(5) 1 d . . P A 2
P3A P 0.8458(11) 0.6022(10) 0.0878(10) 0.048(3) Uiso 0.0430(5) 1 d . . P A 2
F1 F 0.83030(12) 0.14321(12) 0.83345(9) 0.0653(5) Uani 1 1 d . U . . .
F2 F 0.68255(11) 0.15136(12) 0.83219(9) 0.0605(4) Uani 1 1 d . U . . .
F3 F 0.76215(14) 0.24800(12) 0.85152(9) 0.0657(5) Uani 1 1 d . U . . .
F4 F 0.7432(5) 0.4883(3) 0.6222(3) 0.103(2) Uani 0.5 1 d D U P B 1
F4A F 0.8091(4) 0.4755(3) 0.4993(3) 0.090(2) Uani 0.5 1 d D U P B 2
F5 F 0.6937(4) 0.4742(3) 0.5159(3) 0.0838(18) Uani 0.5 1 d D U P B 1
F5A F 0.7971(4) 0.4887(3) 0.6144(3) 0.0884(18) Uani 0.5 1 d D U P B 2
F6 F 0.8385(4) 0.4780(4) 0.5309(4) 0.104(2) Uani 0.5 1 d D U P B 1
F6A F 0.6764(3) 0.4775(4) 0.5505(4) 0.105(2) Uani 0.5 1 d D U P B 2
F7 F 0.47423(12) -0.00816(10) 0.71214(8) 0.0580(4) Uani 1 1 d . U . . .
F8 F 0.51695(13) -0.07609(9) 0.63424(11) 0.0646(5) Uani 1 1 d . U . . .
F9 F 0.38178(11) -0.01841(12) 0.62183(12) 0.0738(6) Uani 1 1 d . U . . .
F10 F 0.47360(11) 0.34436(11) 0.41391(13) 0.0755(6) Uani 1 1 d . U . . .
F11 F 0.40100(18) 0.25884(17) 0.37019(13) 0.1072(9) Uani 1 1 d . U . . .
F12 F 0.35573(10) 0.28303(10) 0.47682(12) 0.0629(4) Uani 1 1 d . U . . .
F13 F 1.0380(4) 0.0371(3) 0.7184(3) 0.0776(17) Uani 0.5 1 d D U P C 1
F13A F 1.0112(5) -0.1080(2) 0.7468(3) 0.0430(13) Uani 0.5 1 d D U P C 2
F14 F 1.0017(5) -0.0903(3) 0.7608(3) 0.0622(19) Uani 0.5 1 d D U P C 1
F14A F 1.1027(3) -0.0185(4) 0.6738(4) 0.082(2) Uani 0.5 1 d D U P C 2
F15 F 1.1018(2) -0.0470(3) 0.6664(3) 0.0441(11) Uani 0.5 1 d D U P C 1
F15A F 0.9991(4) 0.0134(3) 0.7503(3) 0.0856(19) Uani 0.5 1 d D U P C 2
F16 F 0.78742(10) -0.09640(8) 0.43586(8) 0.0430(3) Uani 1 1 d . U . . .
F17 F 0.79524(12) -0.18522(9) 0.55228(9) 0.0522(4) Uani 1 1 d . U . . .
F18 F 0.91856(9) -0.15490(10) 0.47870(10) 0.0515(4) Uani 1 1 d . U . . .
F19 F 1.07649(15) 0.30751(16) 0.3731(2) 0.0738(12) Uani 0.711(5) 1 d D U P D 1
F19A F 0.9985(4) 0.4167(3) 0.2834(5) 0.065(2) Uani 0.289(5) 1 d D U P D 2
F20 F 0.98538(19) 0.40976(17) 0.3562(3) 0.0829(13) Uani 0.711(5) 1 d D U P D 1
F20A F 1.0803(3) 0.3106(4) 0.3061(5) 0.074(2) Uani 0.289(5) 1 d D U P D 2
F21 F 1.0332(2) 0.3757(2) 0.25671(13) 0.0743(11) Uani 0.711(5) 1 d D U P D 1
F21A F 1.0365(5) 0.3535(5) 0.4014(3) 0.070(2) Uani 0.289(5) 1 d D U P D 2
F22 F 0.7465(6) 0.2820(4) 0.1546(3) 0.0457(18) Uani 0.5 1 d D U P E 1
F22A F 0.7970(5) 0.1502(4) 0.1989(5) 0.063(2) Uani 0.5 1 d D U P E 2
F23 F 0.8140(5) 0.1649(4) 0.1860(4) 0.0413(13) Uani 0.5 1 d D U P E 1
F23A F 0.6690(3) 0.2012(5) 0.2271(5) 0.0565(19) Uani 0.5 1 d D U P E 2
F24 F 0.6789(3) 0.1770(5) 0.2328(4) 0.0535(18) Uani 0.5 1 d D U P E 1
F24A F 0.7678(6) 0.2785(4) 0.1491(3) 0.0437(17) Uani 0.5 1 d D U P E 2
C201 C 0.76875(12) 0.22240(12) 0.58368(11) 0.0241(4) Uani 1 1 d . . . . .
C202 C 0.76455(13) 0.18875(12) 0.66790(11) 0.0258(4) Uani 1 1 d . . . . .
H202 H 0.7630 0.1306 0.6910 0.031 Uiso 1 1 calc R . . . .
C203 C 0.76248(14) 0.23753(14) 0.71909(12) 0.0308(4) Uani 1 1 d . . . . .
C204 C 0.76251(16) 0.32248(14) 0.68855(14) 0.0377(5) Uani 1 1 d . . . . .
H204 H 0.7613 0.3557 0.7236 0.045 Uiso 1 1 calc R . . . .
C205 C 0.76442(16) 0.35762(14) 0.60529(14) 0.0374(5) Uani 1 1 d D . . . .
C206 C 0.76789(14) 0.30860(13) 0.55437(12) 0.0308(4) Uani 1 1 d . . . . .
H206 H 0.7697 0.3346 0.4975 0.037 Uiso 1 1 calc R . . . .
C207 C 0.75958(16) 0.19590(16) 0.80845(14) 0.0401(5) Uani 1 1 d . . . . .
C208 C 0.7608(2) 0.44952(16) 0.56861(16) 0.0579(7) Uani 1 1 d D . . . .
C209 C 0.64988(13) 0.14760(12) 0.52377(11) 0.0234(4) Uani 1 1 d . . . . .
C210 C 0.60760(13) 0.07646(12) 0.57337(11) 0.0251(4) Uani 1 1 d . . . . .
H210 H 0.6458 0.0325 0.6049 0.030 Uiso 1 1 calc R . . . .
C211 C 0.51082(14) 0.06830(13) 0.57790(11) 0.0283(4) Uani 1 1 d . . . . .
C212 C 0.45253(14) 0.13085(14) 0.53363(13) 0.0334(4) Uani 1 1 d . . . . .
H212 H 0.3867 0.1253 0.5372 0.040 Uiso 1 1 calc R . . . .
C213 C 0.49295(14) 0.20209(14) 0.48382(13) 0.0332(4) Uani 1 1 d . . . . .
C214 C 0.58925(14) 0.20969(13) 0.47900(12) 0.0281(4) Uani 1 1 d . . . . .
H214 H 0.6150 0.2589 0.4440 0.034 Uiso 1 1 calc R . . . .
C215 C 0.47067(15) -0.00845(14) 0.63515(13) 0.0340(4) Uani 1 1 d . . . . .
C216 C 0.43124(17) 0.27143(17) 0.43532(16) 0.0487(6) Uani 1 1 d . . . . .
C217 C 0.82251(12) 0.07754(11) 0.55548(11) 0.0222(3) Uani 1 1 d . . . . .
C218 C 0.89378(13) 0.06165(12) 0.61235(11) 0.0245(4) Uani 1 1 d . . . . .
H218 H 0.9074 0.1021 0.6376 0.029 Uiso 1 1 calc R . . . .
C219 C 0.94534(13) -0.01203(12) 0.63295(12) 0.0286(4) Uani 1 1 d D . . . .
C220 C 0.93012(13) -0.07160(12) 0.59628(12) 0.0283(4) Uani 1 1 d . . . . .
H220 H 0.9662 -0.1213 0.6099 0.034 Uiso 1 1 calc R . . . .
C221 C 0.86059(13) -0.05688(12) 0.53896(11) 0.0256(4) Uani 1 1 d . . . . .
C222 C 0.80790(13) 0.01564(12) 0.51963(11) 0.0245(4) Uani 1 1 d . . . . .
H222 H 0.7602 0.0237 0.4807 0.029 Uiso 1 1 calc R . . . .
C223 C 1.01772(15) -0.02899(13) 0.69727(14) 0.0403(5) Uani 1 1 d D . . . .
C224 C 0.84093(14) -0.12264(13) 0.50145(13) 0.0308(4) Uani 1 1 d . . . . .
C225 C 0.80300(12) 0.20965(11) 0.43307(11) 0.0228(4) Uani 1 1 d . . . . .
C226 C 0.88364(13) 0.25661(11) 0.41997(11) 0.0246(4) Uani 1 1 d . . . . .
H226 H 0.9129 0.2656 0.4650 0.030 Uiso 1 1 calc R . . . .
C227 C 0.92243(13) 0.29068(11) 0.34296(12) 0.0257(4) Uani 1 1 d D . . . .
C228 C 0.88341(14) 0.27706(12) 0.27603(11) 0.0268(4) Uani 1 1 d . . . . .
H228 H 0.9105 0.2993 0.2236 0.032 Uiso 1 1 calc R . . . .
C229 C 0.80365(13) 0.23006(11) 0.28774(11) 0.0250(4) Uani 1 1 d D . . . .
C230 C 0.76405(13) 0.19769(11) 0.36419(11) 0.0241(4) Uani 1 1 d . . . . .
H230 H 0.7089 0.1665 0.3701 0.029 Uiso 1 1 calc R . . . .
C231 C 1.00621(14) 0.34412(13) 0.33321(12) 0.0338(4) Uani 1 1 d D . . . .
C232 C 0.76029(14) 0.21385(12) 0.21636(12) 0.0302(4) Uani 1 1 d D . . . .
B200 B 0.76225(14) 0.16410(13) 0.52446(12) 0.0227(4) 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 P2 2.3141(5) . ?
Ir1 P3 2.3659(5) . ?
Ir1 N101 2.1223(16) . ?
Ir1 C4 2.0430(18) . ?
Ir1 C6 2.053(2) . ?
Ir1 C7 2.3189(19) . ?
P2 C107 1.852(2) . ?
P2 C109 1.865(2) . ?
P2 C117 1.831(2) . ?
P3 C108 1.843(2) . ?
P3 C113 1.887(2) . ?
P3 C130 1.842(2) . ?
N101 C102 1.358(3) . ?
N101 C106 1.357(3) . ?
C4 C5 1.330(3) . ?
C5 C10 1.527(3) . ?
C6 C7 1.421(3) . ?
C6 C9 1.329(3) . ?
C7 C8 1.216(3) . ?
C8 C018 1.495(3) . ?
C9 C17 1.521(3) . ?
C10 C11 1.524(3) . ?
C10 C12 1.535(3) . ?
C10 C13 1.533(3) . ?
C14 C018 1.534(3) . ?
C15 C018 1.539(3) . ?
C16 C018 1.535(3) . ?
C17 C18 1.535(3) . ?
C17 C19 1.517(4) . ?
C17 C20 1.538(4) . ?
C102 C103 1.384(3) . ?
C102 C107 1.504(3) . ?
C103 C104 1.383(4) . ?
C104 C105 1.377(3) . ?
C105 C106 1.390(3) . ?
C106 C108 1.505(3) . ?
C109 C110 1.524(3) . ?
C109 C111 1.533(3) . ?
C109 C112 1.536(3) . ?
C113 C114 1.535(3) . ?
C113 C115 1.534(3) . ?
C113 C116 1.542(3) . ?
C117 C118 1.518(3) . ?
C118 C119 1.535(3) . ?
C119 C120 1.522(4) . ?
C120 C121 1.519(5) . ?
C121 C122 1.530(4) . ?
C122 C123 1.507(4) . ?
C123 C124 1.524(4) . ?
C124 C125 1.534(4) . ?
C125 C126 1.524(4) . ?
C126 C127 1.532(3) . ?
C127 C128 1.528(3) . ?
C128 C129 1.529(3) . ?
C129 C130 1.538(3) . ?
Ir1A P2A 2.349(17) . ?
Ir1A P3A 2.325(17) . ?
F1 C207 1.326(3) . ?
F2 C207 1.340(3) . ?
F3 C207 1.328(3) . ?
F4 C208 1.315(4) . ?
F4A C208 1.332(4) . ?
F5 C208 1.312(4) . ?
F5A C208 1.309(4) . ?
F6 C208 1.306(5) . ?
F6A C208 1.298(5) . ?
F7 C215 1.340(3) . ?
F8 C215 1.322(3) . ?
F9 C215 1.324(3) . ?
F10 C216 1.341(3) . ?
F11 C216 1.299(3) . ?
F12 C216 1.332(3) . ?
F13 C223 1.330(4) . ?
F13A C223 1.362(4) . ?
F14 C223 1.286(4) . ?
F14A C223 1.276(4) . ?
F15 C223 1.375(4) . ?
F15A C223 1.354(4) . ?
F16 C224 1.339(2) . ?
F17 C224 1.333(3) . ?
F18 C224 1.335(2) . ?
F19 C231 1.272(3) . ?
F19A C231 1.277(4) . ?
F20 C231 1.326(3) . ?
F20A C231 1.339(4) . ?
F21 C231 1.323(3) . ?
F21A C231 1.325(4) . ?
F22 C232 1.332(4) . ?
F22A C232 1.311(5) . ?
F23 C232 1.339(4) . ?
F23A C232 1.331(5) . ?
F24 C232 1.323(4) . ?
F24A C232 1.341(4) . ?
C201 C202 1.397(3) . ?
C201 C206 1.401(3) . ?
C201 B200 1.641(3) . ?
C202 C203 1.392(3) . ?
C203 C204 1.382(3) . ?
C203 C207 1.494(3) . ?
C204 C205 1.384(3) . ?
C205 C206 1.391(3) . ?
C205 C208 1.500(3) . ?
C209 C210 1.397(3) . ?
C209 C214 1.400(3) . ?
C209 B200 1.643(3) . ?
C210 C211 1.396(3) . ?
C211 C212 1.381(3) . ?
C211 C215 1.498(3) . ?
C212 C213 1.388(3) . ?
C213 C214 1.388(3) . ?
C213 C216 1.503(3) . ?
C217 C218 1.399(3) . ?
C217 C222 1.403(3) . ?
C217 B200 1.639(3) . ?
C218 C219 1.395(3) . ?
C219 C220 1.379(3) . ?
C219 C223 1.498(3) . ?
C220 C221 1.387(3) . ?
C221 C222 1.387(3) . ?
C221 C224 1.496(3) . ?
C225 C226 1.397(3) . ?
C225 C230 1.403(3) . ?
C225 B200 1.639(3) . ?
C226 C227 1.393(3) . ?
C227 C228 1.385(3) . ?
C227 C231 1.501(3) . ?
C228 C229 1.388(3) . ?
C229 C230 1.386(3) . ?
C229 C232 1.500(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Ir1 P3 163.554(18) . . ?
P2 Ir1 C7 100.54(5) . . ?
N101 Ir1 P2 82.95(5) . . ?
N101 Ir1 P3 81.50(5) . . ?
N101 Ir1 C7 122.26(7) . . ?
C4 Ir1 P2 85.79(5) . . ?
C4 Ir1 P3 91.10(5) . . ?
C4 Ir1 N101 98.09(7) . . ?
C4 Ir1 C6 102.50(9) . . ?
C4 Ir1 C7 139.57(8) . . ?
C6 Ir1 P2 96.92(6) . . ?
C6 Ir1 P3 99.52(6) . . ?
C6 Ir1 N101 159.35(8) . . ?
C6 Ir1 C7 37.31(9) . . ?
C7 Ir1 P3 92.30(5) . . ?
C107 P2 Ir1 98.98(7) . . ?
C107 P2 C109 105.01(10) . . ?
C109 P2 Ir1 122.97(7) . . ?
C117 P2 Ir1 118.29(7) . . ?
C117 P2 C107 101.12(10) . . ?
C117 P2 C109 106.73(10) . . ?
C108 P3 Ir1 94.30(7) . . ?
C108 P3 C113 101.42(10) . . ?
C113 P3 Ir1 126.88(7) . . ?
C130 P3 Ir1 117.92(7) . . ?
C130 P3 C108 103.90(9) . . ?
C130 P3 C113 106.93(10) . . ?
C102 N101 Ir1 121.07(14) . . ?
C106 N101 Ir1 118.57(13) . . ?
C106 N101 C102 119.96(17) . . ?
C5 C4 Ir1 129.59(15) . . ?
C4 C5 C10 128.40(19) . . ?
C7 C6 Ir1 81.56(12) . . ?
C9 C6 Ir1 147.4(2) . . ?
C9 C6 C7 130.9(2) . . ?
C6 C7 Ir1 61.13(11) . . ?
C8 C7 Ir1 100.76(15) . . ?
C8 C7 C6 161.9(2) . . ?
C7 C8 C018 159.0(2) . . ?
C6 C9 C17 127.9(2) . . ?
C5 C10 C12 108.86(17) . . ?
C5 C10 C13 108.38(16) . . ?
C11 C10 C5 112.91(17) . . ?
C11 C10 C12 109.19(18) . . ?
C11 C10 C13 108.91(18) . . ?
C13 C10 C12 108.49(18) . . ?
C9 C17 C18 108.9(2) . . ?
C9 C17 C20 108.5(2) . . ?
C18 C17 C20 107.3(2) . . ?
C19 C17 C9 113.1(2) . . ?
C19 C17 C18 107.6(2) . . ?
C19 C17 C20 111.3(3) . . ?
C8 C018 C14 114.37(19) . . ?
C8 C018 C15 107.11(19) . . ?
C8 C018 C16 107.74(19) . . ?
C14 C018 C15 108.3(2) . . ?
C14 C018 C16 109.2(2) . . ?
C16 C018 C15 110.1(2) . . ?
N101 C102 C103 120.7(2) . . ?
N101 C102 C107 117.26(18) . . ?
C103 C102 C107 122.05(19) . . ?
C104 C103 C102 119.5(2) . . ?
C105 C104 C103 119.7(2) . . ?
C104 C105 C106 119.3(2) . . ?
N101 C106 C105 120.7(2) . . ?
N101 C106 C108 117.25(17) . . ?
C105 C106 C108 122.01(19) . . ?
C102 C107 P2 112.64(14) . . ?
C106 C108 P3 111.05(14) . . ?
C110 C109 P2 107.64(15) . . ?
C110 C109 C111 110.09(19) . . ?
C110 C109 C112 110.09(19) . . ?
C111 C109 P2 109.45(15) . . ?
C111 C109 C112 109.02(19) . . ?
C112 C109 P2 110.53(15) . . ?
C114 C113 P3 109.32(14) . . ?
C114 C113 C116 107.77(18) . . ?
C115 C113 P3 111.50(15) . . ?
C115 C113 C114 109.22(18) . . ?
C115 C113 C116 109.63(18) . . ?
C116 C113 P3 109.32(15) . . ?
C118 C117 P2 117.27(16) . . ?
C117 C118 C119 110.8(2) . . ?
C120 C119 C118 114.8(2) . . ?
C121 C120 C119 116.4(2) . . ?
C120 C121 C122 115.5(3) . . ?
C123 C122 C121 113.3(2) . . ?
C122 C123 C124 114.6(2) . . ?
C123 C124 C125 114.9(2) . . ?
C126 C125 C124 114.1(2) . . ?
C125 C126 C127 114.1(2) . . ?
C128 C127 C126 114.3(2) . . ?
C127 C128 C129 111.66(18) . . ?
C128 C129 C130 116.26(17) . . ?
C129 C130 P3 117.24(15) . . ?
P3A Ir1A P2A 162.4(6) . . ?
C202 C201 C206 115.33(18) . . ?
C202 C201 B200 121.29(17) . . ?
C206 C201 B200 122.98(17) . . ?
C203 C202 C201 122.25(19) . . ?
C202 C203 C207 118.4(2) . . ?
C204 C203 C202 121.19(19) . . ?
C204 C203 C207 120.41(19) . . ?
C203 C204 C205 117.85(19) . . ?
C204 C205 C206 120.8(2) . . ?
C204 C205 C208 120.2(2) . . ?
C206 C205 C208 119.0(2) . . ?
C205 C206 C201 122.59(19) . . ?
F1 C207 F2 105.3(2) . . ?
F1 C207 F3 106.1(2) . . ?
F1 C207 C203 112.62(18) . . ?
F2 C207 C203 112.15(19) . . ?
F3 C207 F2 106.75(19) . . ?
F3 C207 C203 113.4(2) . . ?
F4 C208 C205 113.0(3) . . ?
F4A C208 C205 112.8(3) . . ?
F5 C208 F4 104.3(4) . . ?
F5 C208 C205 112.3(3) . . ?
F5A C208 F4A 104.0(4) . . ?
F5A C208 C205 113.4(3) . . ?
F6 C208 F4 107.7(4) . . ?
F6 C208 F5 106.9(4) . . ?
F6 C208 C205 112.1(3) . . ?
F6A C208 F4A 104.9(4) . . ?
F6A C208 F5A 108.8(4) . . ?
F6A C208 C205 112.2(4) . . ?
C210 C209 C214 115.87(17) . . ?
C210 C209 B200 123.29(16) . . ?
C214 C209 B200 120.46(17) . . ?
C211 C210 C209 121.80(18) . . ?
C210 C211 C215 118.58(18) . . ?
C212 C211 C210 121.15(19) . . ?
C212 C211 C215 120.20(18) . . ?
C211 C212 C213 118.08(18) . . ?
C212 C213 C216 119.27(19) . . ?
C214 C213 C212 120.57(19) . . ?
C214 C213 C216 120.2(2) . . ?
C213 C214 C209 122.52(19) . . ?
F7 C215 C211 111.55(18) . . ?
F8 C215 F7 104.74(19) . . ?
F8 C215 F9 107.7(2) . . ?
F8 C215 C211 113.10(18) . . ?
F9 C215 F7 105.78(19) . . ?
F9 C215 C211 113.35(19) . . ?
F10 C216 C213 112.7(2) . . ?
F11 C216 F10 108.3(2) . . ?
F11 C216 F12 106.1(2) . . ?
F11 C216 C213 112.5(2) . . ?
F12 C216 F10 104.2(2) . . ?
F12 C216 C213 112.5(2) . . ?
C218 C217 C222 115.80(17) . . ?
C218 C217 B200 124.79(17) . . ?
C222 C217 B200 119.26(16) . . ?
C219 C218 C217 121.68(18) . . ?
C218 C219 C223 120.33(18) . . ?
C220 C219 C218 121.35(18) . . ?
C220 C219 C223 118.30(18) . . ?
C219 C220 C221 118.06(18) . . ?
C220 C221 C222 120.66(18) . . ?
C220 C221 C224 118.39(18) . . ?
C222 C221 C224 120.89(17) . . ?
C221 C222 C217 122.43(17) . . ?
F13 C223 F15 101.9(3) . . ?
F13 C223 C219 113.1(3) . . ?
F13A C223 C219 110.0(3) . . ?
F14 C223 F13 110.0(4) . . ?
F14 C223 F15 105.6(3) . . ?
F14 C223 C219 115.6(3) . . ?
F14A C223 F13A 106.9(4) . . ?
F14A C223 F15A 109.0(4) . . ?
F14A C223 C219 117.1(3) . . ?
F15 C223 C219 109.4(3) . . ?
F15A C223 F13A 100.9(3) . . ?
F15A C223 C219 111.5(3) . . ?
F16 C224 C221 113.38(17) . . ?
F17 C224 F16 105.28(17) . . ?
F17 C224 F18 106.39(18) . . ?
F17 C224 C221 112.01(17) . . ?
F18 C224 F16 106.59(17) . . ?
F18 C224 C221 112.63(17) . . ?
C226 C225 C230 116.09(17) . . ?
C226 C225 B200 121.74(16) . . ?
C230 C225 B200 121.93(16) . . ?
C227 C226 C225 122.08(17) . . ?
C226 C227 C231 118.95(17) . . ?
C228 C227 C226 120.73(18) . . ?
C228 C227 C231 120.31(17) . . ?
C227 C228 C229 118.12(17) . . ?
C228 C229 C232 119.24(17) . . ?
C230 C229 C228 121.03(18) . . ?
C230 C229 C232 119.73(17) . . ?
C229 C230 C225 121.92(18) . . ?
F19 C231 F20 108.2(3) . . ?
F19 C231 F21 107.7(2) . . ?
F19 C231 C227 113.73(18) . . ?
F19A C231 F20A 104.6(4) . . ?
F19A C231 F21A 105.9(4) . . ?
F19A C231 C227 116.2(3) . . ?
F20 C231 C227 110.19(18) . . ?
F20A C231 C227 111.1(3) . . ?
F21 C231 F20 103.7(3) . . ?
F21 C231 C227 112.77(19) . . ?
F21A C231 F20A 103.0(4) . . ?
F21A C231 C227 114.8(3) . . ?
F22 C232 F23 105.0(4) . . ?
F22 C232 C229 113.0(3) . . ?
F22A C232 F23A 107.0(4) . . ?
F22A C232 F24A 106.6(4) . . ?
F22A C232 C229 113.8(4) . . ?
F23 C232 C229 112.4(3) . . ?
F23A C232 F24A 104.8(4) . . ?
F23A C232 C229 112.1(4) . . ?
F24 C232 F22 106.6(4) . . ?
F24 C232 F23 105.2(4) . . ?
F24 C232 C229 113.9(3) . . ?
F24A C232 C229 111.8(4) . . ?
C201 B200 C209 103.09(14) . . ?
C217 B200 C201 114.16(15) . . ?
C217 B200 C209 111.57(15) . . ?
C225 B200 C201 112.22(15) . . ?
C225 B200 C209 111.49(15) . . ?
C225 B200 C217 104.55(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.205
_oxdiff_exptl_absorpt_empirical_full_min 0.826
####################################################################### 
# 
# 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_0609abc20s
_database_code_depnum_ccdc_archive 'CCDC 2051207'
loop_
_audit_author_name
_audit_author_address
'Adrian Chaplin'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2020-12-18 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;

#====================================================================
# [Rh(PNP-14)(NBE)][BArF4]
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT910_0609abc20s          
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         19 Note   
RESPONSE: 
In the context of the data set collected, this is a small number of 
reflections.
See _diffrn_reflns_number and 
_diffrn_reflns_point_group_measured_fraction_full 
;

_vrf_PLAT301_0609abc20s          
; 
PROBLEM: Main Residue  Disorder ..............(Resd  1  )        32% Note   
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2020-10-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C36 H63 N P2 Rh, C32 H12 B F24'
_chemical_formula_sum            'C68 H75 B F24 N P2 Rh'
_chemical_formula_weight         1537.95
_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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 '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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   25.6746(3)
_cell_length_b                   14.06969(19)
_cell_length_c                   40.5239(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.2733(13)
_cell_angle_gamma                90
_cell_volume                     13900.4(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    31066
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.3750
_cell_measurement_theta_min      3.2790
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    3.360
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             6288
_exptl_crystal_recrystallization_method 
'Crystals grown from Et2O-SiMe4 at 278 K'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            69644
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        70.071
_diffrn_reflns_theta_max         70.071
_diffrn_reflns_theta_min         6.546
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  31.00   1.00    8.00    --  -41.82  57.00 120.00  101
  2  ω   -116.00 -17.00   1.00    8.00    --  -41.82 -37.00 -30.00   99
  3  ω    -87.00  -6.00   1.00    8.00    --  -41.82 125.00-180.00   81
  4  ω      8.00  34.00   1.00    8.00    --   41.82  83.00 -24.90   26
  5  ω     34.00 112.00   1.00   32.00    --  107.00-125.00 120.00   78
  6  ω     24.00 107.00   1.00   32.00    --  107.00 -94.00 -90.00   83
  7  ω     81.00 178.00   1.00   32.00    --  107.00  45.00-180.00   97
  8  ω     24.00 107.00   1.00   32.00    --  107.00 -94.00 -30.00   83
  9  ω    103.00 178.00   1.00   32.00    --  107.00  77.00  90.00   75
 10  ω     24.00 107.00   1.00   32.00    --  107.00 -94.00 120.00   83
 11  ω     34.00 112.00   1.00   32.00    --  107.00-125.00 -30.00   78
 12  ω     34.00 112.00   1.00   32.00    --  107.00-125.00  90.00   78
 13  ω     81.00 178.00   1.00   32.00    --  107.00  45.00 150.00   97
 14  ω     29.00 108.00   1.00   32.00    --  107.00-107.00 113.87   79
 15  ω    103.00 178.00   1.00   32.00    --  107.00  77.00   0.00   75
 16  ω     35.00 118.00   1.00   32.00    --  107.00-133.00  14.00   83
 17  ω     30.00 108.00   1.00   32.00    --  107.00-109.00 164.98   78
 18  ω     27.00 107.00   1.00   32.00    --  107.00-101.00  12.93   80
 19  ω   -114.00 -14.00   1.00    8.00    --  -41.82 -57.00  90.00  100
 20  ω      8.00  42.00   1.00    8.00    --   41.82  81.00-102.20   34
 21  ω      9.00  42.00   1.00    8.00    --   41.82  79.00 172.31   33
 22  ω      9.00  42.00   1.00    8.00    --   41.82  76.00 121.89   33
 23  ω     81.00 136.00   1.00   32.00    --  107.00  45.00 -60.00   55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Rigaku Oxford Diffraction: SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0058323000
_diffrn_orient_matrix_UB_12      -0.0723793000
_diffrn_orient_matrix_UB_13      -0.0271039000
_diffrn_orient_matrix_UB_21      -0.0068222000
_diffrn_orient_matrix_UB_22      -0.0821327000
_diffrn_orient_matrix_UB_23      0.0234933000
_diffrn_orient_matrix_UB_31      -0.0625544000
_diffrn_orient_matrix_UB_32      0.0021976000
_diffrn_orient_matrix_UB_33      -0.0177893000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11927
_reflns_number_total             13181
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.927
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1047
_refine_ls_number_reflns         13181
_refine_ls_number_restraints     1146
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.180
_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)+(0.0602P)²+42.2544P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1200
_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
 C408-F4 \\sim C408-F5 \\sim C408-F6 \\sim C408-F4A \\sim C408-F5A \\sim
C408-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
 C405-F4 \\sim C405-F5 \\sim C405-F6 \\sim C405-F4A \\sim C405-F5A \\sim
C405-F6A
 with sigma of 0.01
 C415-F7 \\sim C415-F8 \\sim C415-F9 \\sim C415-F7A \\sim C415-F8A \\sim
C415-F9A
 with sigma of 0.01
 F7-F8 \\sim F8-F9 \\sim F9-F7 \\sim F7A-F8A \\sim F8A-F9A \\sim F9A-F7A
 with sigma of 0.01
 C411-F7 \\sim C411-F8 \\sim C411-F9 \\sim C411-F7A \\sim C411-F8A \\sim
C411-F9A
 with sigma of 0.01
 C423-F13 \\sim C423-F14 \\sim C423-F15 \\sim C423-F13A \\sim C423-F14A \\sim
C423-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
 C419-F13 \\sim C419-F14 \\sim C419-F15 \\sim C419-F13A \\sim C419-F14A \\sim
C419-F15A
 with sigma of 0.01
 C424-F16 \\sim C424-F17 \\sim C424-F18 \\sim C424-F16A \\sim C424-F17A \\sim
C424-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
 C421-F16 \\sim C421-F17 \\sim C421-F18 \\sim C421-F16A \\sim C421-F17A \\sim
C421-F18A
 with sigma of 0.01
 C431-F19 \\sim C431-F20 \\sim C431-F21 \\sim C431-F19A \\sim C431-F20A \\sim
C431-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
 C427-F19 \\sim C427-F20 \\sim C427-F21 \\sim C427-F19A \\sim C427-F20A \\sim
C427-F21A
 with sigma of 0.01
 C432-F22 \\sim C432-F23 \\sim C432-F24 \\sim C432-F22A \\sim C432-F23A \\sim
C432-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
 C429-F22 \\sim C429-F23 \\sim C429-F24 \\sim C429-F22A \\sim C429-F23A \\sim
C429-F24A
 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 F7A \\sim F8 \\sim F8A \\sim F9 \\sim F9A \\sim F10 \\sim F11
\\sim F12 \\sim F13 \\sim F13A \\sim F14 \\sim F14A \\sim F15 \\sim F15A \\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 C431 \\sim C432 \\sim C423 \\sim C415 \\sim
C408 \\sim C424 \\sim C214 \\sim C216 \\sim C215 \\sim C229 \\sim C228 \\sim
C227 \\sim C226 \\sim C225 \\sim C224 \\sim C223 \\sim C222 \\sim C221 \\sim
C220 \\sim C219 \\sim C218: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
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(F7A) \\sim Ueq,
Uanis(F8) \\sim Ueq, Uanis(F8A) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F9A)
\\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(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(C431)
\\sim Ueq, Uanis(C432) \\sim Ueq, Uanis(C423) \\sim Ueq, Uanis(C415) \\sim Ueq,
Uanis(C408) \\sim Ueq, Uanis(C424) \\sim Ueq, Uanis(C214) \\sim Ueq,
Uanis(C216) \\sim Ueq, Uanis(C215) \\sim Ueq, Uanis(C229) \\sim Ueq,
Uanis(C228) \\sim Ueq, Uanis(C227) \\sim Ueq, Uanis(C226) \\sim Ueq,
Uanis(C225) \\sim Ueq, Uanis(C224) \\sim Ueq, Uanis(C223) \\sim Ueq,
Uanis(C222) \\sim Ueq, Uanis(C221) \\sim Ueq, Uanis(C220) \\sim Ueq,
Uanis(C219) \\sim Ueq, Uanis(C218) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Others
 Sof(F19A)=Sof(F20A)=Sof(F21A)=1-FVAR(1)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(1)
 Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(2)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(2)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(3)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(3)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(4)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(4)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(5)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(5)
 Fixed Sof: F16(0.5) F16A(0.5) F17(0.5) F17A(0.5) F18(0.5) F18A(0.5)
5.a Ternary CH refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C9(H9)
5.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C10(H10A,H10B), C207(H20A,H20B), C208(H20C,H20D),
 C217(H21S,H21T), C218(H21U,H21V), C219(H21W,H21X), C220(H22A,H22B), C221(H22C,
 H22D), C222(H22E,H22F), C223(H22G,H22H), C224(H22I,H22J), C225(H22K,H22L),
 C226(H22M,H22N), C227(H22O,H22P), C228(H22Q,H22R), C229(H22S,H22T), C230(H23A,
 H23B)
5.c Aromatic/amide H refined with riding coordinates:
 C203(H203), C204(H204), C205(H205), C402(H402), C404(H404), C406(H406),
 C410(H410), C412(H412), C414(H414), C418(H418), C420(H420), C422(H422),
 C426(H426), C428(H428), C430(H430)
5.d Idealised Me refined as rotating group:
 C210(H21A,H21B,H21C), C211(H21D,H21E,H21F), C212(H21G,H21H,H21I), C214(H21J,
 H21K,H21L), C215(H21M,H21N,H21O), C216(H21P,H21Q,H21R)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Rh1 Rh 0.32230(2) 0.03932(2) 0.36559(2) 0.02473(7) Uani 1 1 d . . . . .
P2 P 0.26990(3) 0.17010(6) 0.34325(2) 0.03547(17) Uani 1 1 d . . . . .
P3 P 0.37326(3) -0.05528(6) 0.41086(2) 0.03211(16) Uani 1 1 d . . . . .
N201 N 0.36622(9) 0.14704(17) 0.39790(6) 0.0307(5) Uani 1 1 d . . . . .
C4 C 0.27324(12) -0.0246(2) 0.31672(8) 0.0359(7) Uani 1 1 d . . . . .
H4 H 0.2324 -0.0223 0.3107 0.043 Uiso 1 1 calc R . . . .
C5 C 0.30058(14) -0.0970(2) 0.33763(8) 0.0381(7) Uani 1 1 d . . . . .
H5 H 0.2782 -0.1428 0.3464 0.046 Uiso 1 1 calc R . . . .
C6 C 0.33919(16) -0.1376(3) 0.32014(9) 0.0576(10) Uani 1 1 d . . . . .
H6 H 0.3699 -0.1767 0.3353 0.069 Uiso 1 1 calc R . . . .
C7 C 0.3026(2) -0.1879(3) 0.28696(10) 0.0615(11) Uani 1 1 d . . . . .
H7A H 0.3249 -0.2264 0.2759 0.074 Uiso 1 1 calc R . . . .
H7B H 0.2750 -0.2294 0.2922 0.074 Uiso 1 1 calc R . . . .
C8 C 0.27503(16) -0.1041(3) 0.26367(9) 0.0511(9) Uani 1 1 d . . . . .
H8A H 0.2346 -0.1075 0.2575 0.061 Uiso 1 1 calc R . . . .
H8B H 0.2854 -0.1023 0.2421 0.061 Uiso 1 1 calc R . . . .
C9 C 0.29800(18) -0.0174(3) 0.28695(8) 0.0513(9) Uani 1 1 d . . . . .
H9 H 0.2944 0.0455 0.2749 0.062 Uiso 1 1 calc R . . . .
C10 C 0.35594(16) -0.0517(4) 0.30507(10) 0.0643(13) Uani 1 1 d . . . . .
H10A H 0.3762 -0.0668 0.2886 0.077 Uiso 1 1 calc R . . . .
H10B H 0.3773 -0.0067 0.3230 0.077 Uiso 1 1 calc R . . . .
C202 C 0.36802(12) 0.2352(2) 0.38491(8) 0.0368(6) Uani 1 1 d . . . . .
C203 C 0.40485(14) 0.3027(3) 0.40320(10) 0.0474(8) Uani 1 1 d . . . . .
H203 H 0.4065 0.3633 0.3933 0.057 Uiso 1 1 calc R . . . .
C204 C 0.43906(14) 0.2814(3) 0.43575(10) 0.0484(8) Uani 1 1 d . . . . .
H204 H 0.4659 0.3260 0.4482 0.058 Uiso 1 1 calc R . . . .
C205 C 0.43418(12) 0.1948(3) 0.45029(9) 0.0429(8) Uani 1 1 d . . . . .
H205 H 0.4563 0.1806 0.4733 0.051 Uiso 1 1 calc R . . . .
C206 C 0.39698(11) 0.1287(2) 0.43124(7) 0.0332(6) Uani 1 1 d . . . . .
C207 C 0.32630(14) 0.2563(2) 0.35034(9) 0.0454(8) Uani 1 1 d . . . . .
H20A H 0.3433 0.2508 0.3316 0.054 Uiso 1 1 calc R . . . .
H20B H 0.3121 0.3218 0.3502 0.054 Uiso 1 1 calc R . . . .
C208 C 0.38505(13) 0.0360(2) 0.44515(8) 0.0406(7) Uani 1 1 d . . . . .
H20C H 0.3521 0.0420 0.4527 0.049 Uiso 1 1 calc R . . . .
H20D H 0.4164 0.0172 0.4655 0.049 Uiso 1 1 calc R . . . .
C209 C 0.22540(14) 0.2114(3) 0.36950(9) 0.0487(9) Uani 1 1 d . . . . .
C210 C 0.25969(15) 0.2203(4) 0.40784(10) 0.0619(11) Uani 1 1 d . . . . .
H21A H 0.2781 0.1597 0.4160 0.093 Uiso 1 1 calc GR . . . .
H21B H 0.2357 0.2365 0.4216 0.093 Uiso 1 1 calc GR . . . .
H21C H 0.2872 0.2703 0.4104 0.093 Uiso 1 1 calc GR . . . .
C211 C 0.18149(15) 0.1360(4) 0.36724(11) 0.0636(11) Uani 1 1 d . . . . .
H21D H 0.1561 0.1337 0.3435 0.095 Uiso 1 1 calc GR . . . .
H21E H 0.1613 0.1522 0.3833 0.095 Uiso 1 1 calc GR . . . .
H21F H 0.1990 0.0738 0.3734 0.095 Uiso 1 1 calc GR . . . .
C212 C 0.19894(18) 0.3077(3) 0.35646(12) 0.0687(13) Uani 1 1 d . . . . .
H21G H 0.2277 0.3555 0.3589 0.103 Uiso 1 1 calc GR . . . .
H21H H 0.1754 0.3269 0.3702 0.103 Uiso 1 1 calc GR . . . .
H21I H 0.1768 0.3022 0.3320 0.103 Uiso 1 1 calc GR . . . .
C213 C 0.44433(13) -0.1028(2) 0.41713(8) 0.0404(7) Uani 1 1 d . . . . .
C214 C 0.47328(19) -0.0332(3) 0.40148(17) 0.0826(16) Uani 1 1 d . U . . .
H21J H 0.4516 -0.0217 0.3772 0.124 Uiso 1 1 calc GR . . . .
H21K H 0.5093 -0.0586 0.4025 0.124 Uiso 1 1 calc GR . . . .
H21L H 0.4781 0.0267 0.4144 0.124 Uiso 1 1 calc GR . . . .
C215 C 0.4423(2) -0.1966(4) 0.39900(18) 0.101(2) Uani 1 1 d . U . . .
H21M H 0.4229 -0.2432 0.4088 0.151 Uiso 1 1 calc GR . . . .
H21N H 0.4798 -0.2189 0.4023 0.151 Uiso 1 1 calc GR . . . .
H21O H 0.4230 -0.1889 0.3741 0.151 Uiso 1 1 calc GR . . . .
C216 C 0.4758(2) -0.1179(6) 0.45512(12) 0.102(2) Uani 1 1 d . U . . .
H21P H 0.4840 -0.0561 0.4668 0.153 Uiso 1 1 calc GR . . . .
H21Q H 0.5101 -0.1514 0.4572 0.153 Uiso 1 1 calc GR . . . .
H21R H 0.4536 -0.1558 0.4660 0.153 Uiso 1 1 calc GR . . . .
C217 C 0.23108(16) 0.1965(3) 0.29750(9) 0.0531(9) Uani 1 1 d . . . . .
H21S H 0.2267 0.2663 0.2950 0.064 Uiso 1 1 calc R . . . .
H21T H 0.2535 0.1759 0.2829 0.064 Uiso 1 1 calc R . . . .
C218 C 0.17397(16) 0.1508(3) 0.28296(10) 0.0583(10) Uani 1 1 d . U . . .
H21U H 0.1739 0.0900 0.2952 0.070 Uiso 1 1 calc R . . . .
H21V H 0.1467 0.1932 0.2881 0.070 Uiso 1 1 calc R . . . .
C219 C 0.15595(19) 0.1316(4) 0.24388(11) 0.0726(12) Uani 1 1 d . U . . .
H21W H 0.1813 0.0850 0.2388 0.087 Uiso 1 1 calc R . . . .
H21X H 0.1586 0.1914 0.2316 0.087 Uiso 1 1 calc R . . . .
C220 C 0.0969(2) 0.0932(4) 0.22982(13) 0.0842(14) Uani 1 1 d . U . . .
H22A H 0.0718 0.1470 0.2291 0.101 Uiso 1 1 calc R . . . .
H22B H 0.0908 0.0731 0.2055 0.101 Uiso 1 1 calc R . . . .
C221 C 0.0793(2) 0.0120(5) 0.24829(15) 0.0830(14) Uani 1 1 d . U . . .
H22C H 0.0832 0.0322 0.2723 0.100 Uiso 1 1 calc R . . . .
H22D H 0.0400 -0.0009 0.2365 0.100 Uiso 1 1 calc R . . . .
C222 C 0.1106(2) -0.0786(4) 0.24984(15) 0.0839(14) Uani 1 1 d . U . . .
H22E H 0.1499 -0.0623 0.2552 0.101 Uiso 1 1 calc R . . . .
H22F H 0.0986 -0.1075 0.2264 0.101 Uiso 1 1 calc R . . . .
C223 C 0.1057(3) -0.1529(6) 0.27544(18) 0.1064(18) Uani 1 1 d . U . . .
H22G H 0.0664 -0.1683 0.2707 0.128 Uiso 1 1 calc R . . . .
H22H H 0.1244 -0.2114 0.2716 0.128 Uiso 1 1 calc R . . . .
C224 C 0.1283(2) -0.1260(5) 0.31123(17) 0.0995(17) Uani 1 1 d . U . . .
H22I H 0.0991 -0.0943 0.3184 0.119 Uiso 1 1 calc R . . . .
H22J H 0.1575 -0.0784 0.3131 0.119 Uiso 1 1 calc R . . . .
C225 C 0.1528(2) -0.2082(5) 0.33753(18) 0.1027(17) Uani 1 1 d . U . . .
H22K H 0.1232 -0.2517 0.3388 0.123 Uiso 1 1 calc R . . . .
H22L H 0.1796 -0.2450 0.3297 0.123 Uiso 1 1 calc R . . . .
C226 C 0.1805(2) -0.1663(4) 0.37249(17) 0.0886(15) Uani 1 1 d . U . . .
H22M H 0.1520 -0.1392 0.3815 0.106 Uiso 1 1 calc R . . . .
H22N H 0.2041 -0.1133 0.3698 0.106 Uiso 1 1 calc R . . . .
C227 C 0.2146(2) -0.2342(4) 0.39882(16) 0.0842(14) Uani 1 1 d . U . . .
H22O H 0.2420 -0.2635 0.3893 0.101 Uiso 1 1 calc R . . . .
H22P H 0.1906 -0.2858 0.4023 0.101 Uiso 1 1 calc R . . . .
C228 C 0.2445(2) -0.1915(4) 0.43363(17) 0.0909(15) Uani 1 1 d . U . . .
H22Q H 0.2644 -0.2428 0.4493 0.109 Uiso 1 1 calc R . . . .
H22R H 0.2171 -0.1649 0.4437 0.109 Uiso 1 1 calc R . . . .
C229 C 0.28530(19) -0.1135(4) 0.43273(14) 0.0735(12) Uani 1 1 d . U . . .
H22S H 0.2963 -0.0796 0.4553 0.088 Uiso 1 1 calc R . . . .
H22T H 0.2669 -0.0670 0.4145 0.088 Uiso 1 1 calc R . . . .
C230 C 0.33681(15) -0.1503(3) 0.42570(10) 0.0528(9) Uani 1 1 d . . . . .
H23A H 0.3264 -0.2007 0.4078 0.063 Uiso 1 1 calc R . . . .
H23B H 0.3617 -0.1788 0.4472 0.063 Uiso 1 1 calc R . . . .
F1 F 0.50629(10) 0.78665(17) 0.69815(6) 0.0602(6) Uani 1 1 d . U . . .
F2 F 0.56975(9) 0.8144(2) 0.67623(8) 0.0837(9) Uani 1 1 d . U . . .
F3 F 0.50252(13) 0.91083(17) 0.66786(7) 0.0766(7) Uani 1 1 d . U . . .
F4 F 0.38794(14) 0.89732(18) 0.54922(8) 0.0861(10) Uani 0.945(4) 1 d D U P A 1
F4A F 0.4030(13) 0.7602(14) 0.5167(2) 0.078(6) Uani 0.055(4) 1 d D U P A 2
F5 F 0.35701(9) 0.76636(19) 0.52609(6) 0.0612(7) Uani 0.945(4) 1 d D U P A 1
F5A F 0.4270(10) 0.8922(13) 0.5418(5) 0.058(6) Uani 0.055(4) 1 d D U P A 2
F6 F 0.43342(11) 0.8133(3) 0.52356(7) 0.0894(12) Uani 0.945(4) 1 d D U P A 1
F6A F 0.3514(5) 0.830(2) 0.5407(5) 0.073(6) Uani 0.055(4) 1 d D U P A 2
F7 F 0.66185(10) 0.4111(3) 0.68436(6) 0.0724(11) Uani 0.845(5) 1 d D U P B 1
F7A F 0.7152(3) 0.4361(12) 0.6472(3) 0.060(4) Uani 0.155(5) 1 d D U P B 2
F8 F 0.70219(13) 0.5047(2) 0.65882(11) 0.0959(16) Uani 0.845(5) 1 d D U P B 1
F8A F 0.6719(5) 0.3540(8) 0.6732(3) 0.072(4) Uani 0.155(5) 1 d D U P B 2
F9 F 0.70182(10) 0.3589(2) 0.65043(7) 0.0622(9) Uani 0.845(5) 1 d D U P B 1
F9A F 0.6742(4) 0.5019(8) 0.6781(3) 0.053(4) Uani 0.155(5) 1 d D U P B 2
F10 F 0.58059(10) 0.52074(18) 0.51394(5) 0.0587(6) Uani 1 1 d . U . . .
F11 F 0.62026(8) 0.38611(19) 0.52583(5) 0.0565(6) Uani 1 1 d . U . . .
F12 F 0.53247(8) 0.39414(19) 0.50591(5) 0.0580(6) Uani 1 1 d . U . . .
F13 F 0.39100(18) 0.2269(3) 0.50855(11) 0.0898(14) Uani 0.764(6) 1 d D U P C 1
F13A F 0.3295(5) 0.1589(5) 0.5381(3) 0.079(3) Uani 0.236(6) 1 d D U P C 2
F14 F 0.3821(2) 0.1580(2) 0.55148(10) 0.0884(14) Uani 0.764(6) 1 d D U P C 1
F14A F 0.3323(5) 0.2304(7) 0.49380(15) 0.078(3) Uani 0.236(6) 1 d D U P C 2
F15 F 0.31134(12) 0.1935(3) 0.51004(15) 0.1018(19) Uani 0.764(6) 1 d D U P C 1
F15A F 0.4050(3) 0.1883(7) 0.5310(3) 0.077(3) Uani 0.236(6) 1 d D U P C 2
F16 F 0.2529(3) 0.5347(5) 0.58532(15) 0.067(2) Uani 0.5 1 d D U P D 1
F16A F 0.2100(2) 0.4472(5) 0.53532(19) 0.072(2) Uani 0.5 1 d D U P D 2
F17 F 0.2406(3) 0.5601(4) 0.53185(18) 0.073(2) Uani 0.5 1 d D U P D 1
F17A F 0.2455(3) 0.5010(6) 0.58686(15) 0.072(2) Uani 0.5 1 d D U P D 2
F18 F 0.2110(2) 0.4322(5) 0.5478(2) 0.066(2) Uani 0.5 1 d D U P D 1
F18A F 0.2503(3) 0.5809(4) 0.54357(19) 0.073(2) Uani 0.5 1 d D U P D 2
F19 F 0.49271(18) 0.1816(3) 0.72462(10) 0.0955(13) Uani 0.894(5) 1 d D U P E 1
F19A F 0.5043(10) 0.1686(10) 0.6676(4) 0.078(5) Uani 0.106(5) 1 d D U P E 2
F20 F 0.54605(11) 0.2058(2) 0.69580(11) 0.0845(12) Uani 0.894(5) 1 d D U P E 1
F20A F 0.4611(6) 0.1550(8) 0.7035(6) 0.064(5) Uani 0.106(5) 1 d D U P E 2
F21 F 0.46736(18) 0.1493(2) 0.67095(11) 0.1075(16) Uani 0.894(5) 1 d D U P E 1
F21A F 0.5411(6) 0.2095(10) 0.7193(5) 0.093(6) Uani 0.106(5) 1 d D U P E 2
F22 F 0.3752(3) 0.4317(4) 0.73663(17) 0.101(2) Uani 0.618(6) 1 d D U P F 1
F22A F 0.3824(4) 0.5784(4) 0.7120(3) 0.102(3) Uani 0.382(6) 1 d D U P F 2
F23 F 0.4134(2) 0.5644(4) 0.73333(16) 0.090(2) Uani 0.618(6) 1 d D U P F 1
F23A F 0.3512(3) 0.4454(6) 0.7202(2) 0.078(3) Uani 0.382(6) 1 d D U P F 2
F24 F 0.34274(19) 0.5239(5) 0.69530(13) 0.104(2) Uani 0.618(6) 1 d D U P F 1
F24A F 0.4276(3) 0.4915(7) 0.75204(13) 0.093(3) Uani 0.382(6) 1 d D U P F 2
C401 C 0.45925(10) 0.6101(2) 0.60964(7) 0.0291(6) Uani 1 1 d . . . . .
C402 C 0.48596(11) 0.6652(2) 0.63868(8) 0.0330(6) Uani 1 1 d . . . . .
H402 H 0.5053 0.6342 0.6598 0.040 Uiso 1 1 calc R . . . .
C403 C 0.48516(12) 0.7646(2) 0.63770(8) 0.0372(7) Uani 1 1 d . . . . .
C404 C 0.45772(13) 0.8129(2) 0.60755(9) 0.0400(7) Uani 1 1 d . . . . .
H404 H 0.4566 0.8804 0.6070 0.048 Uiso 1 1 calc R . . . .
C405 C 0.43177(12) 0.7596(2) 0.57797(8) 0.0372(7) Uani 1 1 d D . . . .
C406 C 0.43298(11) 0.6608(2) 0.57907(8) 0.0329(6) Uani 1 1 d . . . . .
H406 H 0.4154 0.6263 0.5584 0.039 Uiso 1 1 calc R . . . .
C407 C 0.51579(14) 0.8191(3) 0.66974(10) 0.0464(8) Uani 1 1 d . . . . .
C408 C 0.40328(13) 0.8095(2) 0.54462(10) 0.0484(8) Uani 1 1 d D U . . .
C409 C 0.51958(10) 0.46634(19) 0.60312(7) 0.0256(5) Uani 1 1 d . . . . .
C410 C 0.56877(11) 0.45659(19) 0.63052(7) 0.0274(5) Uani 1 1 d . . . . .
H410 H 0.5679 0.4613 0.6537 0.033 Uiso 1 1 calc R . . . .
C411 C 0.61889(10) 0.4402(2) 0.62495(7) 0.0288(6) Uani 1 1 d D . . . .
C412 C 0.62202(10) 0.4331(2) 0.59157(8) 0.0297(6) Uani 1 1 d . . . . .
H412 H 0.6561 0.4221 0.5877 0.036 Uiso 1 1 calc R . . . .
C413 C 0.57407(11) 0.4423(2) 0.56395(7) 0.0284(6) Uani 1 1 d . . . . .
C414 C 0.52388(10) 0.45905(19) 0.56966(7) 0.0268(5) Uani 1 1 d . . . . .
H414 H 0.4917 0.4657 0.5502 0.032 Uiso 1 1 calc R . . . .
C415 C 0.67027(11) 0.4309(2) 0.65502(8) 0.0376(7) Uani 1 1 d D U . . .
C416 C 0.57687(11) 0.4352(3) 0.52775(8) 0.0381(7) Uani 1 1 d . . . . .
C417 C 0.40669(10) 0.4479(2) 0.58222(7) 0.0271(5) Uani 1 1 d . . . . .
C418 C 0.40605(10) 0.3622(2) 0.56503(7) 0.0295(6) Uani 1 1 d . . . . .
H418 H 0.4399 0.3321 0.5667 0.035 Uiso 1 1 calc R . . . .
C419 C 0.35744(11) 0.3189(2) 0.54538(7) 0.0331(6) Uani 1 1 d D . . . .
C420 C 0.30725(11) 0.3602(2) 0.54215(7) 0.0344(6) Uani 1 1 d . . . . .
H420 H 0.2740 0.3307 0.5288 0.041 Uiso 1 1 calc R . . . .
C421 C 0.30669(11) 0.4453(2) 0.55872(8) 0.0338(6) Uani 1 1 d D . . . .
C422 C 0.35522(11) 0.4883(2) 0.57851(8) 0.0320(6) Uani 1 1 d . . . . .
H422 H 0.3535 0.5468 0.5898 0.038 Uiso 1 1 calc R . . . .
C423 C 0.35856(11) 0.2254(3) 0.52819(9) 0.0517(9) Uani 1 1 d D U . . .
C424 C 0.25314(12) 0.4927(2) 0.55599(8) 0.0503(8) Uani 1 1 d D U . . .
C425 C 0.45917(10) 0.4477(2) 0.64703(7) 0.0284(6) Uani 1 1 d . . . . .
C426 C 0.47885(11) 0.3562(2) 0.65682(8) 0.0326(6) Uani 1 1 d . . . . .
H426 H 0.4977 0.3242 0.6433 0.039 Uiso 1 1 calc R . . . .
C427 C 0.47218(11) 0.3098(2) 0.68544(8) 0.0371(7) Uani 1 1 d D . . . .
C428 C 0.44451(13) 0.3531(3) 0.70562(8) 0.0425(8) Uani 1 1 d . . . . .
H428 H 0.4401 0.3221 0.7254 0.051 Uiso 1 1 calc R . . . .
C429 C 0.42348(13) 0.4431(3) 0.69612(8) 0.0423(7) Uani 1 1 d D . . . .
C430 C 0.43070(12) 0.4897(2) 0.66758(8) 0.0348(6) Uani 1 1 d . . . . .
H430 H 0.4159 0.5516 0.6619 0.042 Uiso 1 1 calc R . . . .
C431 C 0.49423(13) 0.2115(3) 0.69386(9) 0.0553(9) Uani 1 1 d D U . . .
C432 C 0.39275(16) 0.4893(3) 0.71732(10) 0.0682(11) Uani 1 1 d D U . . .
B400 B 0.46177(12) 0.4939(2) 0.61022(8) 0.0275(6) 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
Rh1 P2 2.2916(8) . ?
Rh1 P3 2.3118(7) . ?
Rh1 N201 2.088(2) . ?
Rh1 C4 2.180(3) . ?
Rh1 C5 2.208(3) . ?
P2 C207 1.841(4) . ?
P2 C209 1.881(3) . ?
P2 C217 1.846(3) . ?
P3 C208 1.846(3) . ?
P3 C213 1.884(3) . ?
P3 C230 1.838(3) . ?
N201 C202 1.354(4) . ?
N201 C206 1.359(4) . ?
C4 H4 1.0000 . ?
C4 C5 1.369(5) . ?
C4 C9 1.533(5) . ?
C5 H5 1.0000 . ?
C5 C6 1.501(5) . ?
C6 H6 1.0000 . ?
C6 C7 1.549(5) . ?
C6 C10 1.478(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.537(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.542(5) . ?
C9 H9 1.0000 . ?
C9 C10 1.517(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C202 C203 1.380(5) . ?
C202 C207 1.502(5) . ?
C203 H203 0.9500 . ?
C203 C204 1.369(5) . ?
C204 H204 0.9500 . ?
C204 C205 1.376(5) . ?
C205 H205 0.9500 . ?
C205 C206 1.383(4) . ?
C206 C208 1.490(5) . ?
C207 H20A 0.9900 . ?
C207 H20B 0.9900 . ?
C208 H20C 0.9900 . ?
C208 H20D 0.9900 . ?
C209 C210 1.532(5) . ?
C209 C211 1.529(6) . ?
C209 C212 1.534(5) . ?
C210 H21A 0.9800 . ?
C210 H21B 0.9800 . ?
C210 H21C 0.9800 . ?
C211 H21D 0.9800 . ?
C211 H21E 0.9800 . ?
C211 H21F 0.9800 . ?
C212 H21G 0.9800 . ?
C212 H21H 0.9800 . ?
C212 H21I 0.9800 . ?
C213 C214 1.486(6) . ?
C213 C215 1.504(6) . ?
C213 C216 1.512(5) . ?
C214 H21J 0.9800 . ?
C214 H21K 0.9800 . ?
C214 H21L 0.9800 . ?
C215 H21M 0.9800 . ?
C215 H21N 0.9800 . ?
C215 H21O 0.9800 . ?
C216 H21P 0.9800 . ?
C216 H21Q 0.9800 . ?
C216 H21R 0.9800 . ?
C217 H21S 0.9900 . ?
C217 H21T 0.9900 . ?
C217 C218 1.539(6) . ?
C218 H21U 0.9900 . ?
C218 H21V 0.9900 . ?
C218 C219 1.528(5) . ?
C219 H21W 0.9900 . ?
C219 H21X 0.9900 . ?
C219 C220 1.540(7) . ?
C220 H22A 0.9900 . ?
C220 H22B 0.9900 . ?
C220 C221 1.511(8) . ?
C221 H22C 0.9900 . ?
C221 H22D 0.9900 . ?
C221 C222 1.497(8) . ?
C222 H22E 0.9900 . ?
C222 H22F 0.9900 . ?
C222 C223 1.505(9) . ?
C223 H22G 0.9900 . ?
C223 H22H 0.9900 . ?
C223 C224 1.434(9) . ?
C224 H22I 0.9900 . ?
C224 H22J 0.9900 . ?
C224 C225 1.565(9) . ?
C225 H22K 0.9900 . ?
C225 H22L 0.9900 . ?
C225 C226 1.492(9) . ?
C226 H22M 0.9900 . ?
C226 H22N 0.9900 . ?
C226 C227 1.495(8) . ?
C227 H22O 0.9900 . ?
C227 H22P 0.9900 . ?
C227 C228 1.503(8) . ?
C228 H22Q 0.9900 . ?
C228 H22R 0.9900 . ?
C228 C229 1.527(6) . ?
C229 H22S 0.9900 . ?
C229 H22T 0.9900 . ?
C229 C230 1.528(6) . ?
C230 H23A 0.9900 . ?
C230 H23B 0.9900 . ?
F1 C407 1.330(4) . ?
F2 C407 1.328(4) . ?
F3 C407 1.331(4) . ?
F4 C408 1.328(4) . ?
F4A C408 1.325(7) . ?
F5 C408 1.336(4) . ?
F5A C408 1.335(7) . ?
F6 C408 1.321(4) . ?
F6A C408 1.323(7) . ?
F7 C415 1.304(4) . ?
F7A C415 1.292(6) . ?
F8 C415 1.301(4) . ?
F8A C415 1.302(6) . ?
F9 C415 1.346(4) . ?
F9A C415 1.349(6) . ?
F10 C416 1.344(4) . ?
F11 C416 1.333(4) . ?
F12 C416 1.335(4) . ?
F13 C423 1.320(4) . ?
F13A C423 1.335(6) . ?
F14 C423 1.340(4) . ?
F14A C423 1.347(6) . ?
F15 C423 1.286(4) . ?
F15A C423 1.274(5) . ?
F16 C424 1.329(5) . ?
F16A C424 1.326(5) . ?
F17 C424 1.328(5) . ?
F17A C424 1.330(5) . ?
F18 C424 1.334(5) . ?
F18A C424 1.333(5) . ?
F19 C431 1.327(4) . ?
F19A C431 1.319(7) . ?
F20 C431 1.311(4) . ?
F20A C431 1.311(6) . ?
F21 C431 1.305(5) . ?
F21A C431 1.317(7) . ?
F22 C432 1.302(5) . ?
F22A C432 1.286(6) . ?
F23 C432 1.266(5) . ?
F23A C432 1.271(5) . ?
F24 C432 1.401(5) . ?
F24A C432 1.411(6) . ?
C401 C402 1.396(4) . ?
C401 C406 1.405(4) . ?
C401 B400 1.637(4) . ?
C402 H402 0.9500 . ?
C402 C403 1.399(5) . ?
C403 C404 1.382(5) . ?
C403 C407 1.500(5) . ?
C404 H404 0.9500 . ?
C404 C405 1.394(5) . ?
C405 C406 1.391(4) . ?
C405 C408 1.494(5) . ?
C406 H406 0.9500 . ?
C409 C410 1.403(4) . ?
C409 C414 1.399(4) . ?
C409 B400 1.644(4) . ?
C410 H410 0.9500 . ?
C410 C411 1.394(4) . ?
C411 C412 1.384(4) . ?
C411 C415 1.495(4) . ?
C412 H412 0.9500 . ?
C412 C413 1.386(4) . ?
C413 C414 1.399(4) . ?
C413 C416 1.495(4) . ?
C414 H414 0.9500 . ?
C417 C418 1.390(4) . ?
C417 C422 1.403(4) . ?
C417 B400 1.643(4) . ?
C418 H418 0.9500 . ?
C418 C419 1.393(4) . ?
C419 C420 1.382(4) . ?
C419 C423 1.493(5) . ?
C420 H420 0.9500 . ?
C420 C421 1.374(4) . ?
C421 C422 1.391(4) . ?
C421 C424 1.501(4) . ?
C422 H422 0.9500 . ?
C425 C426 1.395(4) . ?
C425 C430 1.399(4) . ?
C425 B400 1.647(4) . ?
C426 H426 0.9500 . ?
C426 C427 1.388(4) . ?
C427 C428 1.382(5) . ?
C427 C431 1.493(5) . ?
C428 H428 0.9500 . ?
C428 C429 1.383(5) . ?
C429 C430 1.391(4) . ?
C429 C432 1.487(5) . ?
C430 H430 0.9500 . ?

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
P2 Rh1 P3 153.11(3) . . ?
N201 Rh1 P2 78.44(7) . . ?
N201 Rh1 P3 81.96(7) . . ?
N201 Rh1 C4 156.06(11) . . ?
N201 Rh1 C5 162.23(11) . . ?
C4 Rh1 P2 82.65(9) . . ?
C4 Rh1 P3 120.36(9) . . ?
C4 Rh1 C5 36.36(12) . . ?
C5 Rh1 P2 118.17(9) . . ?
C5 Rh1 P3 84.04(9) . . ?
C207 P2 Rh1 97.56(11) . . ?
C207 P2 C209 107.21(18) . . ?
C207 P2 C217 100.08(18) . . ?
C209 P2 Rh1 114.20(12) . . ?
C217 P2 Rh1 128.56(13) . . ?
C217 P2 C209 105.87(16) . . ?
C208 P3 Rh1 96.61(11) . . ?
C208 P3 C213 102.83(15) . . ?
C213 P3 Rh1 126.46(10) . . ?
C230 P3 Rh1 117.32(12) . . ?
C230 P3 C208 103.90(18) . . ?
C230 P3 C213 105.60(17) . . ?
C202 N201 Rh1 119.9(2) . . ?
C202 N201 C206 118.7(3) . . ?
C206 N201 Rh1 121.1(2) . . ?
Rh1 C4 H4 118.0 . . ?
C5 C4 Rh1 72.92(17) . . ?
C5 C4 H4 118.0 . . ?
C5 C4 C9 106.1(3) . . ?
C9 C4 Rh1 115.1(2) . . ?
C9 C4 H4 118.0 . . ?
Rh1 C5 H5 117.3 . . ?
C4 C5 Rh1 70.72(17) . . ?
C4 C5 H5 117.3 . . ?
C4 C5 C6 106.1(3) . . ?
C6 C5 Rh1 118.4(3) . . ?
C6 C5 H5 117.3 . . ?
C5 C6 H6 115.4 . . ?
C5 C6 C7 105.9(3) . . ?
C7 C6 H6 115.4 . . ?
C10 C6 C5 101.8(3) . . ?
C10 C6 H6 115.4 . . ?
C10 C6 C7 101.0(3) . . ?
C6 C7 H7A 111.2 . . ?
C6 C7 H7B 111.2 . . ?
H7A C7 H7B 109.1 . . ?
C8 C7 C6 102.7(3) . . ?
C8 C7 H7A 111.2 . . ?
C8 C7 H7B 111.2 . . ?
C7 C8 H8A 111.3 . . ?
C7 C8 H8B 111.3 . . ?
C7 C8 C9 102.5(3) . . ?
H8A C8 H8B 109.2 . . ?
C9 C8 H8A 111.3 . . ?
C9 C8 H8B 111.3 . . ?
C4 C9 C8 104.8(3) . . ?
C4 C9 H9 116.3 . . ?
C8 C9 H9 116.3 . . ?
C10 C9 C4 100.6(3) . . ?
C10 C9 C8 100.0(3) . . ?
C10 C9 H9 116.3 . . ?
C6 C10 C9 95.3(3) . . ?
C6 C10 H10A 112.7 . . ?
C6 C10 H10B 112.7 . . ?
C9 C10 H10A 112.7 . . ?
C9 C10 H10B 112.7 . . ?
H10A C10 H10B 110.2 . . ?
N201 C202 C203 121.5(3) . . ?
N201 C202 C207 116.2(3) . . ?
C203 C202 C207 122.3(3) . . ?
C202 C203 H203 120.3 . . ?
C204 C203 C202 119.5(3) . . ?
C204 C203 H203 120.3 . . ?
C203 C204 H204 120.4 . . ?
C203 C204 C205 119.3(3) . . ?
C205 C204 H204 120.4 . . ?
C204 C205 H205 120.1 . . ?
C204 C205 C206 119.8(3) . . ?
C206 C205 H205 120.1 . . ?
N201 C206 C205 120.8(3) . . ?
N201 C206 C208 114.7(3) . . ?
C205 C206 C208 124.5(3) . . ?
P2 C207 H20A 110.1 . . ?
P2 C207 H20B 110.1 . . ?
C202 C207 P2 108.2(2) . . ?
C202 C207 H20A 110.1 . . ?
C202 C207 H20B 110.1 . . ?
H20A C207 H20B 108.4 . . ?
P3 C208 H20C 109.8 . . ?
P3 C208 H20D 109.8 . . ?
C206 C208 P3 109.2(2) . . ?
C206 C208 H20C 109.8 . . ?
C206 C208 H20D 109.8 . . ?
H20C C208 H20D 108.3 . . ?
C210 C209 P2 109.9(2) . . ?
C210 C209 C212 109.2(3) . . ?
C211 C209 P2 108.6(3) . . ?
C211 C209 C210 107.2(4) . . ?
C211 C209 C212 110.7(3) . . ?
C212 C209 P2 111.1(3) . . ?
C209 C210 H21A 109.5 . . ?
C209 C210 H21B 109.5 . . ?
C209 C210 H21C 109.5 . . ?
H21A C210 H21B 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
C209 C211 H21D 109.5 . . ?
C209 C211 H21E 109.5 . . ?
C209 C211 H21F 109.5 . . ?
H21D C211 H21E 109.5 . . ?
H21D C211 H21F 109.5 . . ?
H21E C211 H21F 109.5 . . ?
C209 C212 H21G 109.5 . . ?
C209 C212 H21H 109.5 . . ?
C209 C212 H21I 109.5 . . ?
H21G C212 H21H 109.5 . . ?
H21G C212 H21I 109.5 . . ?
H21H C212 H21I 109.5 . . ?
C214 C213 P3 107.6(2) . . ?
C214 C213 C215 108.4(4) . . ?
C214 C213 C216 110.4(4) . . ?
C215 C213 P3 111.2(3) . . ?
C215 C213 C216 107.4(4) . . ?
C216 C213 P3 111.8(3) . . ?
C213 C214 H21J 109.5 . . ?
C213 C214 H21K 109.5 . . ?
C213 C214 H21L 109.5 . . ?
H21J C214 H21K 109.5 . . ?
H21J C214 H21L 109.5 . . ?
H21K C214 H21L 109.5 . . ?
C213 C215 H21M 109.5 . . ?
C213 C215 H21N 109.5 . . ?
C213 C215 H21O 109.5 . . ?
H21M C215 H21N 109.5 . . ?
H21M C215 H21O 109.5 . . ?
H21N C215 H21O 109.5 . . ?
C213 C216 H21P 109.5 . . ?
C213 C216 H21Q 109.5 . . ?
C213 C216 H21R 109.5 . . ?
H21P C216 H21Q 109.5 . . ?
H21P C216 H21R 109.5 . . ?
H21Q C216 H21R 109.5 . . ?
P2 C217 H21S 108.1 . . ?
P2 C217 H21T 108.1 . . ?
H21S C217 H21T 107.3 . . ?
C218 C217 P2 116.7(3) . . ?
C218 C217 H21S 108.1 . . ?
C218 C217 H21T 108.1 . . ?
C217 C218 H21U 108.7 . . ?
C217 C218 H21V 108.7 . . ?
H21U C218 H21V 107.6 . . ?
C219 C218 C217 114.4(4) . . ?
C219 C218 H21U 108.7 . . ?
C219 C218 H21V 108.7 . . ?
C218 C219 H21W 109.0 . . ?
C218 C219 H21X 109.0 . . ?
C218 C219 C220 112.9(4) . . ?
H21W C219 H21X 107.8 . . ?
C220 C219 H21W 109.0 . . ?
C220 C219 H21X 109.0 . . ?
C219 C220 H22A 107.4 . . ?
C219 C220 H22B 107.4 . . ?
H22A C220 H22B 106.9 . . ?
C221 C220 C219 119.6(4) . . ?
C221 C220 H22A 107.4 . . ?
C221 C220 H22B 107.4 . . ?
C220 C221 H22C 108.5 . . ?
C220 C221 H22D 108.5 . . ?
H22C C221 H22D 107.5 . . ?
C222 C221 C220 115.1(5) . . ?
C222 C221 H22C 108.5 . . ?
C222 C221 H22D 108.5 . . ?
C221 C222 H22E 108.0 . . ?
C221 C222 H22F 108.0 . . ?
C221 C222 C223 117.4(5) . . ?
H22E C222 H22F 107.2 . . ?
C223 C222 H22E 108.0 . . ?
C223 C222 H22F 108.0 . . ?
C222 C223 H22G 108.6 . . ?
C222 C223 H22H 108.6 . . ?
H22G C223 H22H 107.5 . . ?
C224 C223 C222 114.8(6) . . ?
C224 C223 H22G 108.6 . . ?
C224 C223 H22H 108.6 . . ?
C223 C224 H22I 108.2 . . ?
C223 C224 H22J 108.2 . . ?
C223 C224 C225 116.3(6) . . ?
H22I C224 H22J 107.4 . . ?
C225 C224 H22I 108.2 . . ?
C225 C224 H22J 108.2 . . ?
C224 C225 H22K 109.9 . . ?
C224 C225 H22L 109.9 . . ?
H22K C225 H22L 108.3 . . ?
C226 C225 C224 108.9(6) . . ?
C226 C225 H22K 109.9 . . ?
C226 C225 H22L 109.9 . . ?
C225 C226 H22M 108.5 . . ?
C225 C226 H22N 108.5 . . ?
C225 C226 C227 115.0(6) . . ?
H22M C226 H22N 107.5 . . ?
C227 C226 H22M 108.5 . . ?
C227 C226 H22N 108.5 . . ?
C226 C227 H22O 108.5 . . ?
C226 C227 H22P 108.5 . . ?
C226 C227 C228 115.2(5) . . ?
H22O C227 H22P 107.5 . . ?
C228 C227 H22O 108.5 . . ?
C228 C227 H22P 108.5 . . ?
C227 C228 H22Q 108.6 . . ?
C227 C228 H22R 108.6 . . ?
C227 C228 C229 114.6(5) . . ?
H22Q C228 H22R 107.6 . . ?
C229 C228 H22Q 108.6 . . ?
C229 C228 H22R 108.6 . . ?
C228 C229 H22S 108.8 . . ?
C228 C229 H22T 108.8 . . ?
C228 C229 C230 113.6(4) . . ?
H22S C229 H22T 107.7 . . ?
C230 C229 H22S 108.8 . . ?
C230 C229 H22T 108.8 . . ?
P3 C230 H23A 109.2 . . ?
P3 C230 H23B 109.2 . . ?
C229 C230 P3 111.9(3) . . ?
C229 C230 H23A 109.2 . . ?
C229 C230 H23B 109.2 . . ?
H23A C230 H23B 107.9 . . ?
C402 C401 C406 115.8(3) . . ?
C402 C401 B400 122.4(3) . . ?
C406 C401 B400 121.7(3) . . ?
C401 C402 H402 118.9 . . ?
C401 C402 C403 122.1(3) . . ?
C403 C402 H402 118.9 . . ?
C402 C403 C407 119.1(3) . . ?
C404 C403 C402 121.0(3) . . ?
C404 C403 C407 119.8(3) . . ?
C403 C404 H404 121.0 . . ?
C403 C404 C405 118.0(3) . . ?
C405 C404 H404 121.0 . . ?
C404 C405 C408 119.4(3) . . ?
C406 C405 C404 120.7(3) . . ?
C406 C405 C408 119.9(3) . . ?
C401 C406 H406 118.8 . . ?
C405 C406 C401 122.4(3) . . ?
C405 C406 H406 118.8 . . ?
F1 C407 F3 105.6(3) . . ?
F1 C407 C403 112.7(3) . . ?
F2 C407 F1 105.9(3) . . ?
F2 C407 F3 106.9(3) . . ?
F2 C407 C403 112.2(3) . . ?
F3 C407 C403 113.0(3) . . ?
F4 C408 F5 104.5(3) . . ?
F4 C408 C405 113.1(3) . . ?
F4A C408 F5A 105.3(7) . . ?
F4A C408 C405 113.3(6) . . ?
F5 C408 C405 113.1(3) . . ?
F5A C408 C405 112.3(6) . . ?
F6 C408 F4 108.2(3) . . ?
F6 C408 F5 104.7(3) . . ?
F6 C408 C405 112.6(3) . . ?
F6A C408 F4A 106.1(7) . . ?
F6A C408 F5A 105.6(7) . . ?
F6A C408 C405 113.5(6) . . ?
C410 C409 B400 121.5(2) . . ?
C414 C409 C410 115.8(2) . . ?
C414 C409 B400 122.5(2) . . ?
C409 C410 H410 118.8 . . ?
C411 C410 C409 122.4(3) . . ?
C411 C410 H410 118.8 . . ?
C410 C411 C415 120.4(2) . . ?
C412 C411 C410 120.7(2) . . ?
C412 C411 C415 118.9(2) . . ?
C411 C412 H412 120.9 . . ?
C411 C412 C413 118.3(2) . . ?
C413 C412 H412 120.9 . . ?
C412 C413 C414 120.9(3) . . ?
C412 C413 C416 118.8(2) . . ?
C414 C413 C416 120.3(2) . . ?
C409 C414 C413 122.0(2) . . ?
C409 C414 H414 119.0 . . ?
C413 C414 H414 119.0 . . ?
F7 C415 F9 104.1(3) . . ?
F7 C415 C411 113.9(2) . . ?
F7A C415 F8A 108.2(6) . . ?
F7A C415 F9A 104.5(6) . . ?
F7A C415 C411 115.0(5) . . ?
F8 C415 F7 110.0(3) . . ?
F8 C415 F9 103.4(3) . . ?
F8 C415 C411 112.9(3) . . ?
F8A C415 F9A 104.0(6) . . ?
F8A C415 C411 113.4(5) . . ?
F9 C415 C411 111.6(2) . . ?
F9A C415 C411 110.8(4) . . ?
F10 C416 C413 112.3(3) . . ?
F11 C416 F10 105.6(2) . . ?
F11 C416 F12 107.0(3) . . ?
F11 C416 C413 113.0(3) . . ?
F12 C416 F10 105.6(3) . . ?
F12 C416 C413 112.7(2) . . ?
C418 C417 C422 115.8(3) . . ?
C418 C417 B400 124.1(2) . . ?
C422 C417 B400 119.5(2) . . ?
C417 C418 H418 118.9 . . ?
C417 C418 C419 122.2(2) . . ?
C419 C418 H418 118.9 . . ?
C418 C419 C423 120.5(2) . . ?
C420 C419 C418 120.8(3) . . ?
C420 C419 C423 118.7(3) . . ?
C419 C420 H420 120.9 . . ?
C421 C420 C419 118.2(3) . . ?
C421 C420 H420 120.9 . . ?
C420 C421 C422 121.1(3) . . ?
C420 C421 C424 120.1(3) . . ?
C422 C421 C424 118.9(3) . . ?
C417 C422 H422 119.0 . . ?
C421 C422 C417 121.9(3) . . ?
C421 C422 H422 119.0 . . ?
F13 C423 F14 101.9(3) . . ?
F13 C423 C419 112.0(3) . . ?
F13A C423 F14A 101.6(5) . . ?
F13A C423 C419 112.5(4) . . ?
F14 C423 C419 111.4(3) . . ?
F14A C423 C419 111.1(4) . . ?
F15 C423 F13 108.7(4) . . ?
F15 C423 F14 107.0(4) . . ?
F15 C423 C419 115.0(3) . . ?
F15A C423 F13A 106.4(6) . . ?
F15A C423 F14A 105.3(5) . . ?
F15A C423 C419 118.3(5) . . ?
F16 C424 F18 106.0(4) . . ?
F16 C424 C421 113.1(4) . . ?
F16A C424 F17A 107.2(4) . . ?
F16A C424 F18A 106.0(4) . . ?
F16A C424 C421 113.3(4) . . ?
F17 C424 F16 105.9(4) . . ?
F17 C424 F18 106.4(4) . . ?
F17 C424 C421 112.1(4) . . ?
F17A C424 F18A 105.5(4) . . ?
F17A C424 C421 111.8(4) . . ?
F18 C424 C421 112.7(4) . . ?
F18A C424 C421 112.5(4) . . ?
C426 C425 C430 115.5(3) . . ?
C426 C425 B400 120.5(2) . . ?
C430 C425 B400 123.4(3) . . ?
C425 C426 H426 118.5 . . ?
C427 C426 C425 122.9(3) . . ?
C427 C426 H426 118.5 . . ?
C426 C427 C431 119.3(3) . . ?
C428 C427 C426 120.5(3) . . ?
C428 C427 C431 120.1(3) . . ?
C427 C428 H428 121.1 . . ?
C427 C428 C429 117.9(3) . . ?
C429 C428 H428 121.1 . . ?
C428 C429 C430 121.4(3) . . ?
C428 C429 C432 118.1(3) . . ?
C430 C429 C432 120.5(3) . . ?
C425 C430 H430 119.1 . . ?
C429 C430 C425 121.8(3) . . ?
C429 C430 H430 119.1 . . ?
F19 C431 C427 112.8(3) . . ?
F19A C431 C427 113.3(6) . . ?
F20 C431 F19 104.6(3) . . ?
F20 C431 C427 112.1(3) . . ?
F20A C431 F19A 105.9(6) . . ?
F20A C431 F21A 105.8(6) . . ?
F20A C431 C427 113.3(6) . . ?
F21 C431 F19 106.9(4) . . ?
F21 C431 F20 107.5(4) . . ?
F21 C431 C427 112.4(3) . . ?
F21A C431 F19A 105.1(6) . . ?
F21A C431 C427 112.7(6) . . ?
F22 C432 F24 100.2(4) . . ?
F22 C432 C429 114.9(4) . . ?
F22A C432 F24A 100.4(5) . . ?
F22A C432 C429 116.6(4) . . ?
F23 C432 F22 112.3(4) . . ?
F23 C432 F24 100.9(4) . . ?
F23 C432 C429 116.7(3) . . ?
F23A C432 F22A 110.8(5) . . ?
F23A C432 F24A 101.9(5) . . ?
F23A C432 C429 117.0(4) . . ?
F24 C432 C429 109.3(3) . . ?
F24A C432 C429 107.5(4) . . ?
C401 B400 C409 105.5(2) . . ?
C401 B400 C417 111.3(2) . . ?
C401 B400 C425 113.2(2) . . ?
C409 B400 C425 111.1(2) . . ?
C417 B400 C409 114.5(2) . . ?
C417 B400 C425 101.5(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 P2 C207 C202 -39.6(2) . . . . ?
Rh1 P2 C209 C210 49.7(3) . . . . ?
Rh1 P2 C209 C211 -67.3(3) . . . . ?
Rh1 P2 C209 C212 170.7(2) . . . . ?
Rh1 P2 C217 C218 82.3(3) . . . . ?
Rh1 P3 C208 C206 -40.9(2) . . . . ?
Rh1 P3 C213 C214 30.2(4) . . . . ?
Rh1 P3 C213 C215 -88.4(4) . . . . ?
Rh1 P3 C213 C216 151.5(4) . . . . ?
Rh1 P3 C230 C229 -50.3(4) . . . . ?
Rh1 N201 C202 C203 -166.9(2) . . . . ?
Rh1 N201 C202 C207 15.5(4) . . . . ?
Rh1 N201 C206 C205 167.2(2) . . . . ?
Rh1 N201 C206 C208 -15.6(3) . . . . ?
Rh1 C4 C5 C6 -115.0(3) . . . . ?
Rh1 C4 C9 C8 152.3(2) . . . . ?
Rh1 C4 C9 C10 48.9(3) . . . . ?
Rh1 C5 C6 C7 -145.7(3) . . . . ?
Rh1 C5 C6 C10 -40.5(3) . . . . ?
P2 C217 C218 C219 -151.1(3) . . . . ?
N201 C202 C203 C204 -2.4(5) . . . . ?
N201 C202 C207 P2 19.9(4) . . . . ?
N201 C206 C208 P3 39.7(3) . . . . ?
C4 C5 C6 C7 -69.3(4) . . . . ?
C4 C5 C6 C10 35.9(4) . . . . ?
C4 C9 C10 C6 49.0(3) . . . . ?
C5 C4 C9 C8 73.9(3) . . . . ?
C5 C4 C9 C10 -29.5(4) . . . . ?
C5 C6 C7 C8 70.9(4) . . . . ?
C5 C6 C10 C9 -51.7(3) . . . . ?
C6 C7 C8 C9 -1.7(4) . . . . ?
C7 C6 C10 C9 57.3(3) . . . . ?
C7 C8 C9 C4 -67.2(4) . . . . ?
C7 C8 C9 C10 36.6(4) . . . . ?
C8 C9 C10 C6 -58.3(3) . . . . ?
C9 C4 C5 Rh1 111.9(2) . . . . ?
C9 C4 C5 C6 -3.2(4) . . . . ?
C10 C6 C7 C8 -34.9(4) . . . . ?
C202 N201 C206 C205 -7.4(4) . . . . ?
C202 N201 C206 C208 169.8(3) . . . . ?
C202 C203 C204 C205 -3.2(5) . . . . ?
C203 C202 C207 P2 -157.7(3) . . . . ?
C203 C204 C205 C206 3.4(5) . . . . ?
C204 C205 C206 N201 1.9(4) . . . . ?
C204 C205 C206 C208 -175.0(3) . . . . ?
C205 C206 C208 P3 -143.3(3) . . . . ?
C206 N201 C202 C203 7.7(4) . . . . ?
C206 N201 C202 C207 -169.9(3) . . . . ?
C207 P2 C209 C210 -57.2(3) . . . . ?
C207 P2 C209 C211 -174.2(3) . . . . ?
C207 P2 C209 C212 63.8(3) . . . . ?
C207 P2 C217 C218 -169.5(3) . . . . ?
C207 C202 C203 C204 175.0(3) . . . . ?
C208 P3 C213 C214 -78.2(4) . . . . ?
C208 P3 C213 C215 163.3(4) . . . . ?
C208 P3 C213 C216 43.2(4) . . . . ?
C208 P3 C230 C229 54.8(3) . . . . ?
C209 P2 C207 C202 78.7(3) . . . . ?
C209 P2 C217 C218 -58.2(3) . . . . ?
C213 P3 C208 C206 88.9(2) . . . . ?
C213 P3 C230 C229 162.7(3) . . . . ?
C217 P2 C207 C202 -171.0(2) . . . . ?
C217 P2 C209 C210 -163.3(3) . . . . ?
C217 P2 C209 C211 79.6(3) . . . . ?
C217 P2 C209 C212 -42.3(3) . . . . ?
C217 C218 C219 C220 -175.5(4) . . . . ?
C218 C219 C220 C221 -48.4(7) . . . . ?
C219 C220 C221 C222 -61.2(7) . . . . ?
C220 C221 C222 C223 164.3(5) . . . . ?
C221 C222 C223 C224 -65.5(8) . . . . ?
C222 C223 C224 C225 -148.5(5) . . . . ?
C223 C224 C225 C226 173.0(5) . . . . ?
C224 C225 C226 C227 -169.3(4) . . . . ?
C225 C226 C227 C228 177.5(4) . . . . ?
C226 C227 C228 C229 -60.8(7) . . . . ?
C227 C228 C229 C230 -71.7(7) . . . . ?
C228 C229 C230 P3 161.4(4) . . . . ?
C230 P3 C208 C206 -161.2(2) . . . . ?
C230 P3 C213 C214 173.2(4) . . . . ?
C230 P3 C213 C215 54.7(4) . . . . ?
C230 P3 C213 C216 -65.5(4) . . . . ?
C401 C402 C403 C404 -0.2(4) . . . . ?
C401 C402 C403 C407 -178.7(3) . . . . ?
C402 C401 C406 C405 -2.3(4) . . . . ?
C402 C401 B400 C409 -83.2(3) . . . . ?
C402 C401 B400 C417 152.1(2) . . . . ?
C402 C401 B400 C425 38.5(3) . . . . ?
C402 C403 C404 C405 -1.2(4) . . . . ?
C402 C403 C407 F1 -47.0(4) . . . . ?
C402 C403 C407 F2 72.5(4) . . . . ?
C402 C403 C407 F3 -166.6(3) . . . . ?
C403 C404 C405 C406 0.9(4) . . . . ?
C403 C404 C405 C408 -178.0(3) . . . . ?
C404 C403 C407 F1 134.5(3) . . . . ?
C404 C403 C407 F2 -106.1(4) . . . . ?
C404 C403 C407 F3 14.9(4) . . . . ?
C404 C405 C406 C401 1.0(4) . . . . ?
C404 C405 C408 F4 -24.0(4) . . . . ?
C404 C405 C408 F4A 150.3(18) . . . . ?
C404 C405 C408 F5 -142.6(3) . . . . ?
C404 C405 C408 F5A 31.1(17) . . . . ?
C404 C405 C408 F6 99.1(4) . . . . ?
C404 C405 C408 F6A -88.6(17) . . . . ?
C406 C401 C402 C403 2.0(4) . . . . ?
C406 C401 B400 C409 92.5(3) . . . . ?
C406 C401 B400 C417 -32.3(3) . . . . ?
C406 C401 B400 C425 -145.8(2) . . . . ?
C406 C405 C408 F4 157.1(3) . . . . ?
C406 C405 C408 F4A -28.6(18) . . . . ?
C406 C405 C408 F5 38.5(4) . . . . ?
C406 C405 C408 F5A -147.8(17) . . . . ?
C406 C405 C408 F6 -79.8(4) . . . . ?
C406 C405 C408 F6A 92.5(17) . . . . ?
C407 C403 C404 C405 177.3(3) . . . . ?
C408 C405 C406 C401 179.8(3) . . . . ?
C409 C410 C411 C412 0.1(4) . . . . ?
C409 C410 C411 C415 179.6(3) . . . . ?
C410 C409 C414 C413 0.5(4) . . . . ?
C410 C409 B400 C401 89.4(3) . . . . ?
C410 C409 B400 C417 -148.0(3) . . . . ?
C410 C409 B400 C425 -33.7(4) . . . . ?
C410 C411 C412 C413 -0.2(4) . . . . ?
C410 C411 C415 F7 19.4(4) . . . . ?
C410 C411 C415 F7A -166.0(8) . . . . ?
C410 C411 C415 F8 -107.0(4) . . . . ?
C410 C411 C415 F8A 68.7(9) . . . . ?
C410 C411 C415 F9 137.0(3) . . . . ?
C410 C411 C415 F9A -47.8(8) . . . . ?
C411 C412 C413 C414 0.4(4) . . . . ?
C411 C412 C413 C416 179.7(3) . . . . ?
C412 C411 C415 F7 -161.1(3) . . . . ?
C412 C411 C415 F7A 13.5(9) . . . . ?
C412 C411 C415 F8 72.5(4) . . . . ?
C412 C411 C415 F8A -111.8(9) . . . . ?
C412 C411 C415 F9 -43.5(4) . . . . ?
C412 C411 C415 F9A 131.7(8) . . . . ?
C412 C413 C414 C409 -0.6(4) . . . . ?
C412 C413 C416 F10 -95.4(3) . . . . ?
C412 C413 C416 F11 24.0(4) . . . . ?
C412 C413 C416 F12 145.5(3) . . . . ?
C414 C409 C410 C411 -0.3(4) . . . . ?
C414 C409 B400 C401 -85.1(3) . . . . ?
C414 C409 B400 C417 37.6(4) . . . . ?
C414 C409 B400 C425 151.8(3) . . . . ?
C414 C413 C416 F10 84.0(3) . . . . ?
C414 C413 C416 F11 -156.6(3) . . . . ?
C414 C413 C416 F12 -35.2(4) . . . . ?
C415 C411 C412 C413 -179.7(3) . . . . ?
C416 C413 C414 C409 -179.9(3) . . . . ?
C417 C418 C419 C420 0.1(4) . . . . ?
C417 C418 C419 C423 -178.2(3) . . . . ?
C418 C417 C422 C421 -0.2(4) . . . . ?
C418 C417 B400 C401 149.1(3) . . . . ?
C418 C417 B400 C409 29.6(4) . . . . ?
C418 C417 B400 C425 -90.2(3) . . . . ?
C418 C419 C420 C421 0.3(4) . . . . ?
C418 C419 C423 F13 -53.6(4) . . . . ?
C418 C419 C423 F13A 122.4(7) . . . . ?
C418 C419 C423 F14 59.8(4) . . . . ?
C418 C419 C423 F14A -124.5(7) . . . . ?
C418 C419 C423 F15 -178.3(4) . . . . ?
C418 C419 C423 F15A -2.5(8) . . . . ?
C419 C420 C421 C422 -0.6(4) . . . . ?
C419 C420 C421 C424 -179.9(3) . . . . ?
C420 C419 C423 F13 128.1(4) . . . . ?
C420 C419 C423 F13A -56.0(7) . . . . ?
C420 C419 C423 F14 -118.6(4) . . . . ?
C420 C419 C423 F14A 57.2(7) . . . . ?
C420 C419 C423 F15 3.3(5) . . . . ?
C420 C419 C423 F15A 179.2(8) . . . . ?
C420 C421 C422 C417 0.6(5) . . . . ?
C420 C421 C424 F16 142.4(5) . . . . ?
C420 C421 C424 F16A -3.4(6) . . . . ?
C420 C421 C424 F17 -97.9(5) . . . . ?
C420 C421 C424 F17A 117.9(5) . . . . ?
C420 C421 C424 F18 22.2(5) . . . . ?
C420 C421 C424 F18A -123.6(5) . . . . ?
C422 C417 C418 C419 -0.1(4) . . . . ?
C422 C417 B400 C401 -40.5(3) . . . . ?
C422 C417 B400 C409 -160.0(3) . . . . ?
C422 C417 B400 C425 80.2(3) . . . . ?
C422 C421 C424 F16 -36.8(5) . . . . ?
C422 C421 C424 F16A 177.4(5) . . . . ?
C422 C421 C424 F17 82.8(5) . . . . ?
C422 C421 C424 F17A -61.3(5) . . . . ?
C422 C421 C424 F18 -157.1(4) . . . . ?
C422 C421 C424 F18A 57.1(5) . . . . ?
C423 C419 C420 C421 178.6(3) . . . . ?
C424 C421 C422 C417 179.9(3) . . . . ?
C425 C426 C427 C428 0.8(5) . . . . ?
C425 C426 C427 C431 179.5(3) . . . . ?
C426 C425 C430 C429 0.9(4) . . . . ?
C426 C425 B400 C401 -158.3(2) . . . . ?
C426 C425 B400 C409 -39.8(3) . . . . ?
C426 C425 B400 C417 82.4(3) . . . . ?
C426 C427 C428 C429 0.6(5) . . . . ?
C426 C427 C431 F19 170.1(3) . . . . ?
C426 C427 C431 F19A -18.2(13) . . . . ?
C426 C427 C431 F20 52.3(4) . . . . ?
C426 C427 C431 F20A -138.9(12) . . . . ?
C426 C427 C431 F21 -69.0(4) . . . . ?
C426 C427 C431 F21A 100.9(13) . . . . ?
C427 C428 C429 C430 -1.2(5) . . . . ?
C427 C428 C429 C432 178.8(3) . . . . ?
C428 C427 C431 F19 -11.2(5) . . . . ?
C428 C427 C431 F19A 160.5(13) . . . . ?
C428 C427 C431 F20 -129.0(4) . . . . ?
C428 C427 C431 F20A 39.9(13) . . . . ?
C428 C427 C431 F21 109.8(4) . . . . ?
C428 C427 C431 F21A -80.3(13) . . . . ?
C428 C429 C430 C425 0.4(5) . . . . ?
C428 C429 C432 F22 -18.6(6) . . . . ?
C428 C429 C432 F22A 167.8(7) . . . . ?
C428 C429 C432 F23 116.0(5) . . . . ?
C428 C429 C432 F23A -57.7(7) . . . . ?
C428 C429 C432 F24 -130.4(4) . . . . ?
C428 C429 C432 F24A 56.1(6) . . . . ?
C430 C425 C426 C427 -1.5(4) . . . . ?
C430 C425 B400 C401 31.4(4) . . . . ?
C430 C425 B400 C409 149.9(3) . . . . ?
C430 C425 B400 C417 -87.9(3) . . . . ?
C430 C429 C432 F22 161.4(5) . . . . ?
C430 C429 C432 F22A -12.2(7) . . . . ?
C430 C429 C432 F23 -63.9(6) . . . . ?
C430 C429 C432 F23A 122.3(6) . . . . ?
C430 C429 C432 F24 49.7(5) . . . . ?
C430 C429 C432 F24A -123.9(5) . . . . ?
C431 C427 C428 C429 -178.1(3) . . . . ?
C432 C429 C430 C425 -179.6(3) . . . . ?
B400 C401 C402 C403 177.8(2) . . . . ?
B400 C401 C406 C405 -178.2(2) . . . . ?
B400 C409 C410 C411 -175.1(3) . . . . ?
B400 C409 C414 C413 175.3(3) . . . . ?
B400 C417 C418 C419 170.6(3) . . . . ?
B400 C417 C422 C421 -171.4(3) . . . . ?
B400 C425 C426 C427 -172.6(3) . . . . ?
B400 C425 C430 C429 171.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.980
_oxdiff_exptl_absorpt_empirical_full_min 0.446
####################################################################### 
# 
# 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_0579abc19s
_database_code_depnum_ccdc_archive 'CCDC 2051205'
loop_
_audit_author_name
_audit_author_address
'Adrian Chaplin'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2020-12-18 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;

#====================================================================
# [Ir(PNP-14*)H][BArF4].0.5DFB
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT910_0579abc19s          
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)          18 Note 
RESPONSE: 
In the context of the data set collected, this is a small number of 
reflections.
See _diffrn_reflns_number and 
_diffrn_reflns_point_group_measured_fraction_full 
;

_vrf_PLAT301_0579abc19s          
; 
PROBLEM: Main Residue  Disorder ..............(Resd  1  )        28% Note  
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;

_vrf_PLAT302_0579abc19s          
; 
PROBLEM: Anion/Solvent/Minor-Residue Disorder 
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;

_vrf_PLAT606_0579abc19s          
; 
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Info
RESPONSE: 
Problematic solvent disorder was treated using a solvent mask see
_smtbx_masks_void for details. 
;
#====================================================================

_audit_creation_date             2020-10-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C29 H51 Ir N P2, 0.5(C6 H4 F2), C32 H12 B F24'
_chemical_formula_sum            'C64 H65 B F25 Ir N P2'
_chemical_formula_weight         1588.12
_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'
P P 0.1023 0.0942 '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                   13.5966(3)
_cell_length_b                   20.6443(6)
_cell_length_c                   25.5399(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.977(2)
_cell_angle_gamma                90
_cell_volume                     7167.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22676
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.8430
_cell_measurement_theta_min      2.9360
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    2.010
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.318
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             3172
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -1 0.1056
11 22 -12 0.1201
0 -29 -1 0.0512
-14 -1 -23 0.0726
-2 27 14 0.1494
12 -13 24 0.1054
15 -14 15 0.1246
-12 13 -24 0.1180
-1 6 35 0.1370
-6 11 -31 0.1202
16 -7 -16 0.1771
-18 10 9 0.1912
0 -7 35 0.1187
1 0 1 0.1431
0 1 0 0.1410

_exptl_crystal_recrystallization_method 
'Crystals grown from 1,2-F2C6H4-SiMe4 at 243 K'
_exptl_crystal_size_max          0.419
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.193
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9995 0.0000 -0.9993 -0.0159 -0.0221 0.0529
11.1503 21.5844 -12.3821 0.0431 0.9984 0.0376
0.0848 -29.1069 -0.5002 -0.5573 -0.6943 -0.4554
-14.3107 -0.7305 -23.4736 -0.4518 -0.2441 0.8581
-2.0294 26.5468 14.3524 0.8402 0.4343 0.3246
11.6589 -12.6684 23.5143 0.2202 -0.1642 -0.9615
14.8785 -13.5523 14.8059 -0.0183 0.0030 -0.9998
-11.6283 12.6607 -23.5739 -0.2219 0.1655 0.9609
-0.7808 5.6775 35.3140 0.9208 -0.2351 -0.3112
-6.0446 10.6013 -31.3526 -0.4776 0.3707 0.7966
16.4976 -7.4837 -16.3360 -0.6293 0.5071 -0.5890
-17.5030 9.6971 8.9830 0.5093 -0.4135 0.7547
-0.2097 -7.2047 34.8876 0.6657 -0.5233 -0.5319
0.9995 -0.0000 0.9993 0.0159 0.0221 -0.0529
0.0001 0.9995 -0.0002 0.0187 0.0241 0.0157

_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            89109
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        29.574
_diffrn_reflns_theta_max         29.574
_diffrn_reflns_theta_min         2.933
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  10.00   1.00   14.00    --  -22.18 -77.00 -90.00   52
  2  ω    -42.00  10.00   1.00   14.00    --  -22.18 -77.00 120.00   52
  3  ω   -111.00 -61.00   1.00   14.00    --  -22.18-178.00 150.00   50
  4  ω     -1.00  98.00   1.00   14.00    --   23.58  37.00 150.00   99
  5  ω    -15.00  64.00   1.00   14.00    --   23.58 -99.00  60.00   79
  6  ω    -97.00   2.00   1.00   14.00    --  -22.18 -37.00-150.00   99
  7  ω    -42.00  -4.00   1.00   14.00    --  -22.18 -77.00   0.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Rigaku Oxford Diffraction: SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0069612000
_diffrn_orient_matrix_UB_12      0.0187337000
_diffrn_orient_matrix_UB_13      0.0229091000
_diffrn_orient_matrix_UB_21      0.0319433000
_diffrn_orient_matrix_UB_22      0.0241146000
_diffrn_orient_matrix_UB_23      -0.0098277000
_diffrn_orient_matrix_UB_31      -0.0406835000
_diffrn_orient_matrix_UB_32      0.0157367000
_diffrn_orient_matrix_UB_33      -0.0122419000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15298
_reflns_number_total             20104
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1031
_refine_ls_number_reflns         20104
_refine_ls_number_restraints     856
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.128
_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)+(0.0267P)²+9.7413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0869
_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-F8 \\sim C215-F9 \\sim C215-F7A \\sim C215-F8A \\sim
C215-F9A
 with sigma of 0.01
 F7-F8 \\sim F8-F9 \\sim F9-F7 \\sim F7A-F8A \\sim F8A-F9A \\sim F9A-F7A
 with sigma of 0.01
 C211-F7 \\sim C211-F8 \\sim C211-F9 \\sim C211-F7A \\sim C211-F8A \\sim
C211-F9A
 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
 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
 C219-C223 \\sim C219-C323
 with sigma of 0.01
 F25-C401 \\sim F26A-C406 \\sim F26-C402
 with sigma of 0.01
 C406-F25 \\sim C402-F25 \\sim C401-F26 \\sim C403-F26 \\sim C405-F26A \\sim
C401-F26A
 with sigma of 0.01
 C223-F13 \\sim C223-F14 \\sim C223-F15 \\sim C323-F13A \\sim C323-F14A \\sim
C323-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. Restrained planarity
 F25, C401, C402, C403, C404, C405, C406, F26, F26A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
F25 \\sim F26 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7
\\sim F7A \\sim F8 \\sim F8A \\sim F9 \\sim F9A \\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 F22A \\sim F23 \\sim F23A \\sim
F24 \\sim F24A \\sim F26A \\sim C401 \\sim C402 \\sim C403 \\sim C404 \\sim
C405 \\sim C406 \\sim C323 \\sim C223: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(F25) \\sim Ueq, Uanis(F26) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2)
\\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq,
Uanis(F6) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F7A) \\sim Ueq, Uanis(F8) \\sim
Ueq, Uanis(F8A) \\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(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(F22A) \\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F23A)
\\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F24A) \\sim Ueq, Uanis(F26A) \\sim Ueq,
Uanis(C401) \\sim Ueq, Uanis(C402) \\sim Ueq, Uanis(C403) \\sim Ueq,
Uanis(C404) \\sim Ueq, Uanis(C405) \\sim Ueq, Uanis(C406) \\sim Ueq,
Uanis(C323) \\sim Ueq, Uanis(C223) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C323) = Uanis(C223)
5. Others
 Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(1)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(1)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(2)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(2)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=Sof(C323)=1-FVAR(3)
 Sof(F13)=Sof(F14)=Sof(F15)=Sof(C223)=FVAR(3)
 Fixed Sof: F25(0.5) C401(0.5) C402(0.5) H402(0.25) C403(0.5) H403(0.5)
 C404(0.5) H404(0.5) C405(0.5) H405(0.5) C406(0.5) H406(0.25) F26(0.25) F7(0.5)
 F7A(0.5) F8(0.5) F8A(0.5) F9(0.5) F9A(0.5) F19(0.5) F19A(0.5) F20(0.5)
 F20A(0.5) F21(0.5) F21A(0.5) F26A(0.25)
6.a Ternary CH refined with riding coordinates:
 C119(H119), C120(H120), C121(H121)
6.b Secondary CH2 refined with riding coordinates:
 C107(H10A,H10B), C108(H10C,H10D), C117(H11S,H11T), C118(H11U,H11V), C122(H12A,
 H12B), C123(H12C,H12D), C124(H12E,H12F), C125(H12G,H12H), C126(H12I,H12J),
 C127(H12K,H12L), C128(H12M,H12N), C129(H12O,H12P), C130(H13A,H13B)
6.c Aromatic/amide H refined with riding coordinates:
 C103(H103), C104(H104), C105(H105), C402(H402), C403(H403), C404(H404),
 C405(H405), C406(H406), C202(H202), C204(H204), C206(H206), C210(H210),
 C212(H212), C214(H214), C218(H218), C220(H220), C222(H222), C226(H226),
 C228(H228), C230(H230)
6.d Fitted hexagon refined as free rotating group:
 C401(C402,C403,C404,C405,C406)
6.e Idealised Me refined as rotating group:
 C110(H11A,H11B,H11C), C111(H11D,H11E,H11F), C112(H11G,H11H,H11I), C114(H11J,
 H11K,H11L), C115(H11M,H11N,H11O), C116(H11P,H11Q,H11R)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 -0.01167(2) 0.40942(2) 0.26719(2) 0.02941(4) Uani 1 1 d . . . . .
H1 H -0.040(2) 0.3529(16) 0.2417(12) 0.038(9) Uiso 1 1 d . . . . .
P2 P -0.13692(5) 0.40501(4) 0.32469(3) 0.03315(17) Uani 1 1 d . . . . .
P3 P 0.08107(6) 0.42800(5) 0.19261(4) 0.0381(2) Uani 1 1 d . . . . .
N101 N -0.12192(18) 0.45330(13) 0.21898(10) 0.0339(6) Uani 1 1 d . . . . .
C102 C -0.2064(2) 0.47556(16) 0.24056(14) 0.0379(7) Uani 1 1 d . . . . .
C103 C -0.2787(3) 0.50512(18) 0.21003(16) 0.0486(9) Uani 1 1 d . . . . .
H103 H -0.3375 0.5200 0.2256 0.058 Uiso 1 1 calc R . . . .
C104 C -0.2652(3) 0.51270(19) 0.15760(17) 0.0531(10) Uani 1 1 d . . . . .
H104 H -0.3135 0.5342 0.1366 0.064 Uiso 1 1 calc R . . . .
C105 C -0.1804(3) 0.48877(18) 0.13509(15) 0.0482(9) Uani 1 1 d . . . . .
H105 H -0.1703 0.4932 0.0985 0.058 Uiso 1 1 calc R . . . .
C106 C -0.1108(2) 0.45837(17) 0.16665(14) 0.0408(8) Uani 1 1 d . . . . .
C107 C -0.2176(2) 0.46832(18) 0.29805(14) 0.0434(8) Uani 1 1 d . . . . .
H10A H -0.2868 0.4574 0.3057 0.052 Uiso 1 1 calc R . . . .
H10B H -0.2019 0.5100 0.3154 0.052 Uiso 1 1 calc R . . . .
C108 C -0.0203(3) 0.4279(2) 0.14435(14) 0.0461(9) Uani 1 1 d . . . . .
H10C H -0.0004 0.4521 0.1128 0.055 Uiso 1 1 calc R . . . .
H10D H -0.0351 0.3828 0.1337 0.055 Uiso 1 1 calc R . . . .
C109 C -0.2152(2) 0.33322(18) 0.33591(14) 0.0403(8) Uani 1 1 d . . . . .
C110 C -0.2674(3) 0.3179(2) 0.28380(15) 0.0562(11) Uani 1 1 d . . . . .
H11A H -0.3120 0.3535 0.2744 0.084 Uiso 1 1 calc GR . . . .
H11B H -0.3052 0.2777 0.2872 0.084 Uiso 1 1 calc GR . . . .
H11C H -0.2184 0.3126 0.2564 0.084 Uiso 1 1 calc GR . . . .
C111 C -0.1495(3) 0.27642(19) 0.35313(18) 0.0589(11) Uani 1 1 d . . . . .
H11D H -0.1003 0.2682 0.3263 0.088 Uiso 1 1 calc GR . . . .
H11E H -0.1900 0.2376 0.3577 0.088 Uiso 1 1 calc GR . . . .
H11F H -0.1162 0.2871 0.3864 0.088 Uiso 1 1 calc GR . . . .
C112 C -0.2909(2) 0.3469(2) 0.37847(15) 0.0511(10) Uani 1 1 d . . . . .
H11G H -0.2568 0.3530 0.4122 0.077 Uiso 1 1 calc GR . . . .
H11H H -0.3363 0.3101 0.3809 0.077 Uiso 1 1 calc GR . . . .
H11I H -0.3280 0.3861 0.3694 0.077 Uiso 1 1 calc GR . . . .
C113 C 0.1433(3) 0.50789(19) 0.18165(15) 0.0497(9) Uani 1 1 d . . . . .
C114 C 0.0674(3) 0.5615(2) 0.18842(19) 0.0627(11) Uani 1 1 d . . . . .
H11J H 0.0175 0.5586 0.1604 0.094 Uiso 1 1 calc GR . . . .
H11K H 0.1000 0.6038 0.1868 0.094 Uiso 1 1 calc GR . . . .
H11L H 0.0358 0.5567 0.2224 0.094 Uiso 1 1 calc GR . . . .
C115 C 0.2279(3) 0.5172(2) 0.22122(17) 0.0603(11) Uani 1 1 d . . . . .
H11M H 0.2013 0.5221 0.2564 0.090 Uiso 1 1 calc GR . . . .
H11N H 0.2652 0.5561 0.2122 0.090 Uiso 1 1 calc GR . . . .
H11O H 0.2715 0.4794 0.2204 0.090 Uiso 1 1 calc GR . . . .
C116 C 0.1856(4) 0.5119(2) 0.12619(18) 0.0751(14) Uani 1 1 d . . . . .
H11P H 0.2387 0.4802 0.1227 0.113 Uiso 1 1 calc GR . . . .
H11Q H 0.2114 0.5556 0.1202 0.113 Uiso 1 1 calc GR . . . .
H11R H 0.1335 0.5026 0.1003 0.113 Uiso 1 1 calc GR . . . .
C117 C -0.0960(2) 0.43801(18) 0.38759(13) 0.0408(8) Uani 1 1 d . . . . .
H11S H -0.1528 0.4540 0.4076 0.049 Uiso 1 1 calc R . . . .
H11T H -0.0614 0.4045 0.4086 0.049 Uiso 1 1 calc R . . . .
C118 C -0.0260(3) 0.49401(18) 0.37468(15) 0.0464(9) Uani 1 1 d . . . . .
H11U H -0.0663 0.5332 0.3681 0.056 Uiso 1 1 calc R . . . .
H11V H 0.0156 0.5027 0.4061 0.056 Uiso 1 1 calc R . . . .
C119 C 0.0414(2) 0.48473(18) 0.32835(14) 0.0421(8) Uani 1 1 d . . . . .
H119 H 0.0644 0.5263 0.3126 0.050 Uiso 1 1 calc R . . . .
C120 C 0.1075(2) 0.43179(18) 0.32090(13) 0.0397(8) Uani 1 1 d . . . . .
H120 H 0.1732 0.4416 0.3057 0.048 Uiso 1 1 calc R . . . .
C121 C 0.0830(2) 0.36619(17) 0.32848(13) 0.0359(7) Uani 1 1 d . . . . .
H121 H 0.0467 0.3595 0.3618 0.043 Uiso 1 1 calc R . . . .
C122 C 0.1588(2) 0.31361(17) 0.31987(15) 0.0422(8) Uani 1 1 d . . . . .
H12A H 0.2124 0.3183 0.3463 0.051 Uiso 1 1 calc R . . . .
H12B H 0.1876 0.3194 0.2849 0.051 Uiso 1 1 calc R . . . .
C123 C 0.1161(3) 0.24575(18) 0.32359(16) 0.0492(9) Uani 1 1 d . . . . .
H12C H 0.0629 0.2411 0.2969 0.059 Uiso 1 1 calc R . . . .
H12D H 0.0864 0.2404 0.3584 0.059 Uiso 1 1 calc R . . . .
C124 C 0.1919(3) 0.1913(2) 0.31562(18) 0.0603(11) Uani 1 1 d . . . . .
H12E H 0.2482 0.1985 0.3400 0.072 Uiso 1 1 calc R . . . .
H12F H 0.1613 0.1495 0.3251 0.072 Uiso 1 1 calc R . . . .
C125 C 0.2304(3) 0.1860(2) 0.26050(17) 0.0597(11) Uani 1 1 d . . . . .
H12G H 0.2851 0.1543 0.2605 0.072 Uiso 1 1 calc R . . . .
H12H H 0.2576 0.2286 0.2502 0.072 Uiso 1 1 calc R . . . .
C126 C 0.1537(3) 0.1654(2) 0.21954(19) 0.0638(12) Uani 1 1 d . . . . .
H12I H 0.0911 0.1874 0.2274 0.077 Uiso 1 1 calc R . . . .
H12J H 0.1425 0.1182 0.2233 0.077 Uiso 1 1 calc R . . . .
C127 C 0.1787(3) 0.1792(2) 0.16249(19) 0.0693(13) Uani 1 1 d . . . . .
H12K H 0.2338 0.1508 0.1523 0.083 Uiso 1 1 calc R . . . .
H12L H 0.1211 0.1679 0.1401 0.083 Uiso 1 1 calc R . . . .
C128 C 0.2071(3) 0.2493(2) 0.15174(17) 0.0572(11) Uani 1 1 d . . . . .
H12M H 0.2166 0.2547 0.1136 0.069 Uiso 1 1 calc R . . . .
H12N H 0.2706 0.2586 0.1697 0.069 Uiso 1 1 calc R . . . .
C129 C 0.1303(3) 0.29835(19) 0.16997(16) 0.0495(9) Uani 1 1 d . . . . .
H12O H 0.0700 0.2939 0.1480 0.059 Uiso 1 1 calc R . . . .
H12P H 0.1127 0.2884 0.2066 0.059 Uiso 1 1 calc R . . . .
C130 C 0.1666(3) 0.36772(19) 0.16696(14) 0.0460(9) Uani 1 1 d . . . . .
H13A H 0.1798 0.3782 0.1299 0.055 Uiso 1 1 calc R . . . .
H13B H 0.2297 0.3711 0.1867 0.055 Uiso 1 1 calc R . . . .
F25 F 0.5925(4) 0.9246(2) 0.55605(18) 0.0708(14) Uani 0.5 1 d D U P A -1
C401 C 0.5417(4) 0.9612(3) 0.5273(2) 0.057(2) Uani 0.5 1 d D U P A -1
C402 C 0.5824(4) 0.9875(4) 0.4825(2) 0.076(2) Uani 0.5 1 d DG U P A -1
H402 H 0.6484 0.9777 0.4738 0.091 Uiso 0.25 1 calc R . P A -1
C403 C 0.5265(6) 1.0282(4) 0.4504(3) 0.082(3) Uani 0.5 1 d DG U P A -1
H403 H 0.5543 1.0462 0.4198 0.098 Uiso 0.5 1 calc R . P A -1
C404 C 0.4300(5) 1.0426(5) 0.4632(3) 0.083(3) Uani 0.5 1 d G U P A -1
H404 H 0.3918 1.0704 0.4413 0.099 Uiso 0.5 1 calc R . P A -1
C405 C 0.3893(4) 1.0162(4) 0.5080(3) 0.074(3) Uani 0.5 1 d DG U P A -1
H405 H 0.3233 1.0260 0.5167 0.089 Uiso 0.5 1 calc R . P A -1
C406 C 0.4452(4) 0.9755(3) 0.5400(3) 0.065(2) Uani 0.5 1 d DG U P A -1
H406 H 0.4174 0.9575 0.5707 0.078 Uiso 0.25 1 calc R . P A -1
F26 F 0.6679(6) 0.9734(4) 0.4716(3) 0.094(3) Uani 0.25 1 d D U P B -2
F1 F 0.49800(15) 0.58079(11) 0.70596(11) 0.0633(7) Uani 1 1 d . U . . .
F2 F 0.63072(17) 0.62173(12) 0.73682(8) 0.0564(6) Uani 1 1 d . U . . .
F3 F 0.63434(15) 0.56662(10) 0.66592(8) 0.0484(5) Uani 1 1 d . U . . .
F4 F 0.4487(3) 0.83140(13) 0.73412(10) 0.0947(10) Uani 1 1 d . U . . .
F5 F 0.5366(2) 0.88792(12) 0.68388(13) 0.0892(9) Uani 1 1 d . U . . .
F6 F 0.3921(2) 0.86317(15) 0.66235(11) 0.0875(9) Uani 1 1 d . U . . .
F7 F 0.9007(6) 0.5998(4) 0.4513(3) 0.101(3) Uani 0.5 1 d D U P C 1
F7A F 0.8979(7) 0.5907(3) 0.5428(3) 0.053(2) Uani 0.5 1 d D U P C 2
F8 F 0.8826(7) 0.5821(3) 0.5339(3) 0.069(3) Uani 0.5 1 d D U P C 1
F8A F 0.9988(3) 0.6336(4) 0.4886(4) 0.092(3) Uani 0.5 1 d D U P C 2
F9 F 1.0031(3) 0.6394(4) 0.5071(3) 0.067(2) Uani 0.5 1 d D U P C 1
F9A F 0.8673(5) 0.5861(3) 0.4607(2) 0.072(2) Uani 0.5 1 d D U P C 2
F10 F 0.9382(6) 0.8796(3) 0.4753(3) 0.097(2) Uani 0.563(8) 1 d D U P D 1
F10A F 0.8404(7) 0.9006(3) 0.5521(3) 0.089(3) Uani 0.437(8) 1 d D U P D 2
F11 F 0.8199(4) 0.9150(2) 0.5185(4) 0.098(2) Uani 0.563(8) 1 d D U P D 1
F11A F 0.9732(4) 0.8643(4) 0.5236(5) 0.109(3) Uani 0.437(8) 1 d D U P D 2
F12 F 0.9399(6) 0.8712(3) 0.5563(3) 0.103(3) Uani 0.563(8) 1 d D U P D 1
F12A F 0.8644(9) 0.9009(3) 0.4717(3) 0.099(3) Uani 0.437(8) 1 d D U P D 2
F13 F 0.4719(2) 0.56523(14) 0.31625(9) 0.0659(9) Uani 0.874(4) 1 d D U P E 1
F13A F 0.6763(6) 0.5721(9) 0.3787(7) 0.088(6) Uani 0.126(4) 1 d D U P E 2
F14 F 0.6200(3) 0.55199(19) 0.34430(12) 0.0972(13) Uani 0.874(4) 1 d D U P E 1
F14A F 0.5795(14) 0.6043(9) 0.3190(4) 0.080(4) Uani 0.126(4) 1 d D U P E 2
F15 F 0.5694(2) 0.64563(15) 0.32465(9) 0.0621(8) Uani 0.874(4) 1 d D U P E 1
F15A F 0.5647(11) 0.5096(6) 0.3510(6) 0.056(4) Uani 0.126(4) 1 d D U P E 2
F16 F 0.3165(2) 0.47452(13) 0.47149(11) 0.0847(9) Uani 1 1 d . U . . .
F17 F 0.24437(17) 0.56099(14) 0.49651(11) 0.0752(8) Uani 1 1 d . U . . .
F18 F 0.3449(2) 0.51485(13) 0.54717(10) 0.0741(7) Uani 1 1 d . U . . .
F19 F 0.4641(6) 0.8559(4) 0.31833(17) 0.096(2) Uani 0.5 1 d D U P F 1
F19A F 0.5929(4) 0.9093(3) 0.3637(3) 0.067(2) Uani 0.5 1 d D U P F 2
F20 F 0.4767(5) 0.9464(2) 0.3554(2) 0.076(2) Uani 0.5 1 d D U P F 1
F20A F 0.5225(5) 0.8321(3) 0.32551(19) 0.086(2) Uani 0.5 1 d D U P F 2
F21 F 0.5993(3) 0.8844(4) 0.3548(3) 0.074(2) Uani 0.5 1 d D U P F 1
F21A F 0.4467(4) 0.9208(4) 0.3344(2) 0.097(3) Uani 0.5 1 d D U P F 2
F22 F 0.1864(4) 0.8898(4) 0.4630(3) 0.093(3) Uani 0.545(6) 1 d D U P G 1
F22A F 0.2095(4) 0.8211(4) 0.5282(3) 0.088(3) Uani 0.455(6) 1 d D U P G 2
F23 F 0.2415(3) 0.8728(4) 0.54009(19) 0.084(2) Uani 0.545(6) 1 d D U P G 1
F23A F 0.1743(3) 0.8483(4) 0.4504(2) 0.068(2) Uani 0.455(6) 1 d D U P G 2
F24 F 0.1889(3) 0.7960(2) 0.4957(3) 0.0776(19) Uani 0.545(6) 1 d D U P G 1
F24A F 0.2302(4) 0.9171(3) 0.5020(3) 0.085(2) Uani 0.455(6) 1 d D U P G 2
C201 C 0.5479(2) 0.72623(15) 0.57705(11) 0.0294(6) Uani 1 1 d . . . . .
C202 C 0.5698(2) 0.67108(16) 0.60723(12) 0.0305(6) Uani 1 1 d . . . . .
H202 H 0.5911 0.6329 0.5901 0.037 Uiso 1 1 calc R . . . .
C203 C 0.5615(2) 0.67059(16) 0.66145(12) 0.0305(6) Uani 1 1 d . . . . .
C204 C 0.5302(2) 0.72534(16) 0.68774(12) 0.0328(7) Uani 1 1 d . . . . .
H204 H 0.5234 0.7249 0.7247 0.039 Uiso 1 1 calc R . . . .
C205 C 0.5090(2) 0.78032(16) 0.65924(12) 0.0319(7) Uani 1 1 d . . . . .
C206 C 0.5188(2) 0.78062(15) 0.60488(12) 0.0309(6) Uani 1 1 d . . . . .
H206 H 0.5049 0.8195 0.5862 0.037 Uiso 1 1 calc R . . . .
C207 C 0.5809(2) 0.61026(18) 0.69167(13) 0.0385(7) Uani 1 1 d . . . . .
C208 C 0.4732(3) 0.84037(18) 0.68474(14) 0.0433(8) Uani 1 1 d . . . . .
C209 C 0.6829(2) 0.73541(16) 0.50691(11) 0.0325(7) Uani 1 1 d . . . . .
C210 C 0.7445(2) 0.68189(17) 0.50233(13) 0.0379(7) Uani 1 1 d . . . . .
H210 H 0.7158 0.6401 0.4993 0.045 Uiso 1 1 calc R . . . .
C211 C 0.8463(2) 0.68744(18) 0.50199(13) 0.0426(8) Uani 1 1 d D . . . .
C212 C 0.8913(2) 0.7466(2) 0.50559(14) 0.0461(9) Uani 1 1 d . . . . .
H212 H 0.9610 0.7502 0.5050 0.055 Uiso 1 1 calc R . . . .
C213 C 0.8327(2) 0.80106(18) 0.51018(12) 0.0401(8) Uani 1 1 d D . . . .
C214 C 0.7302(2) 0.79543(17) 0.51119(12) 0.0359(7) Uani 1 1 d . . . . .
H214 H 0.6916 0.8335 0.5149 0.043 Uiso 1 1 calc R . . . .
C215 C 0.9052(2) 0.6262(2) 0.49849(14) 0.0626(12) Uani 1 1 d D . . . .
C216 C 0.8795(2) 0.8660(2) 0.51451(15) 0.0590(11) Uani 1 1 d D . . . .
C217 C 0.5235(2) 0.66137(15) 0.48418(12) 0.0312(6) Uani 1 1 d . . . . .
C218 C 0.5515(2) 0.64848(17) 0.43269(13) 0.0403(8) Uani 1 1 d . . . . .
H218 H 0.6005 0.6750 0.4174 0.048 Uiso 1 1 calc R . . . .
C219 C 0.5109(3) 0.59876(17) 0.40312(14) 0.0457(9) Uani 1 1 d D . . . .
C220 C 0.4402(3) 0.55837(18) 0.42375(14) 0.0431(8) Uani 1 1 d . . . . .
H220 H 0.4130 0.5237 0.4038 0.052 Uiso 1 1 calc R . . . .
C221 C 0.4104(2) 0.57016(16) 0.47440(13) 0.0358(7) Uani 1 1 d . . . . .
C222 C 0.4504(2) 0.62073(15) 0.50369(12) 0.0326(7) Uani 1 1 d . . . . .
H222 H 0.4273 0.6279 0.5381 0.039 Uiso 1 1 calc R . . . .
C223 C 0.5418(3) 0.5901(2) 0.34657(17) 0.0511(10) Uani 0.874(4) 1 d D U P E 1
C224 C 0.3295(3) 0.53014(19) 0.49697(16) 0.0484(9) Uani 1 1 d . . . . .
C225 C 0.4992(2) 0.78357(15) 0.48443(11) 0.0295(6) Uani 1 1 d . . . . .
C226 C 0.5298(2) 0.81424(16) 0.43874(12) 0.0327(7) Uani 1 1 d . . . . .
H226 H 0.5947 0.8067 0.4269 0.039 Uiso 1 1 calc R . . . .
C227 C 0.4690(2) 0.85524(16) 0.41006(12) 0.0361(7) Uani 1 1 d D . . . .
C228 C 0.3746(2) 0.86903(17) 0.42610(13) 0.0394(8) Uani 1 1 d . . . . .
H228 H 0.3334 0.8979 0.4068 0.047 Uiso 1 1 calc R . . . .
C229 C 0.3421(2) 0.83938(15) 0.47134(12) 0.0347(7) Uani 1 1 d D . . . .
C230 C 0.4021(2) 0.79704(15) 0.49892(12) 0.0313(6) Uani 1 1 d . . . . .
H230 H 0.3767 0.7761 0.5289 0.038 Uiso 1 1 calc R . . . .
C231 C 0.5045(2) 0.88222(18) 0.35945(15) 0.0561(11) Uani 1 1 d D . . . .
C232 C 0.2403(3) 0.85286(17) 0.49031(13) 0.0500(9) Uani 1 1 d D . . . .
C323 C 0.5824(8) 0.5709(6) 0.3634(4) 0.0511(10) Uani 0.126(4) 1 d D U P E 2
B200 B 0.5634(2) 0.72682(18) 0.51352(14) 0.0310(7) Uani 1 1 d . . . . .
F26A F 0.4107(6) 0.9511(4) 0.5794(3) 0.089(3) Uani 0.25 1 d D U P H -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 P2 2.2694(8) . ?
Ir1 P3 2.3339(9) . ?
Ir1 N101 2.126(2) . ?
Ir1 C119 2.311(4) . ?
Ir1 C120 2.155(3) . ?
Ir1 C121 2.199(3) . ?
P2 C107 1.830(3) . ?
P2 C109 1.850(3) . ?
P2 C117 1.823(3) . ?
P3 C108 1.833(4) . ?
P3 C113 1.877(4) . ?
P3 C130 1.832(4) . ?
N101 C102 1.362(4) . ?
N101 C106 1.352(4) . ?
C102 C103 1.386(5) . ?
C102 C107 1.486(5) . ?
C103 C104 1.364(6) . ?
C104 C105 1.388(5) . ?
C105 C106 1.383(5) . ?
C106 C108 1.503(5) . ?
C109 C110 1.531(5) . ?
C109 C111 1.534(5) . ?
C109 C112 1.536(4) . ?
C113 C114 1.526(5) . ?
C113 C115 1.530(6) . ?
C113 C116 1.540(5) . ?
C117 C118 1.537(5) . ?
C118 C119 1.522(5) . ?
C119 C120 1.430(5) . ?
C120 C121 1.409(5) . ?
C121 C122 1.515(4) . ?
C122 C123 1.520(5) . ?
C123 C124 1.540(5) . ?
C124 C125 1.514(6) . ?
C125 C126 1.525(6) . ?
C126 C127 1.529(6) . ?
C127 C128 1.523(6) . ?
C128 C129 1.533(5) . ?
C129 C130 1.517(5) . ?
F25 C401 1.253(7) . ?
C401 C402 1.3900 . ?
C401 C406 1.3900 . ?
C402 C403 1.3900 . ?
C403 C404 1.3900 . ?
C404 C405 1.3900 . ?
C405 C406 1.3900 . ?
F1 C207 1.337(4) . ?
F2 C207 1.348(4) . ?
F3 C207 1.337(4) . ?
F4 C208 1.323(4) . ?
F5 C208 1.307(4) . ?
F6 C208 1.320(4) . ?
F7 C215 1.323(5) . ?
F7A C215 1.352(5) . ?
F8 C215 1.322(6) . ?
F8A C215 1.311(5) . ?
F9 C215 1.373(5) . ?
F9A C215 1.366(5) . ?
F10 C216 1.322(5) . ?
F10A C216 1.316(5) . ?
F11 C216 1.302(5) . ?
F11A C216 1.291(5) . ?
F12 C216 1.340(5) . ?
F12A C216 1.322(5) . ?
F13 C223 1.319(4) . ?
F13A C323 1.329(7) . ?
F14 C223 1.325(4) . ?
F14A C323 1.328(7) . ?
F15 C223 1.333(4) . ?
F15A C323 1.324(7) . ?
F16 C224 1.330(4) . ?
F17 C224 1.321(4) . ?
F18 C224 1.333(4) . ?
F19 C231 1.297(5) . ?
F19A C231 1.329(5) . ?
F20 C231 1.381(5) . ?
F20A C231 1.374(5) . ?
F21 C231 1.297(5) . ?
F21A C231 1.282(5) . ?
F22 C232 1.261(4) . ?
F22A C232 1.248(5) . ?
F23 C232 1.336(4) . ?
F23A C232 1.350(5) . ?
F24 C232 1.375(5) . ?
F24A C232 1.367(5) . ?
C201 C202 1.404(4) . ?
C201 C206 1.390(4) . ?
C201 B200 1.640(4) . ?
C202 C203 1.391(4) . ?
C203 C204 1.386(4) . ?
C203 C207 1.487(5) . ?
C204 C205 1.376(5) . ?
C205 C206 1.397(4) . ?
C205 C208 1.486(5) . ?
C209 C210 1.392(4) . ?
C209 C214 1.400(5) . ?
C209 B200 1.646(4) . ?
C210 C211 1.390(4) . ?
C211 C212 1.369(5) . ?
C211 C215 1.500(5) . ?
C212 C213 1.384(5) . ?
C213 C214 1.398(4) . ?
C213 C216 1.487(6) . ?
C217 C218 1.401(4) . ?
C217 C222 1.399(4) . ?
C217 B200 1.633(5) . ?
C218 C219 1.384(5) . ?
C219 C220 1.383(5) . ?
C219 C223 1.522(5) . ?
C219 C323 1.530(10) . ?
C220 C221 1.384(5) . ?
C221 C222 1.390(5) . ?
C221 C224 1.499(5) . ?
C225 C226 1.397(4) . ?
C225 C230 1.405(4) . ?
C225 B200 1.632(5) . ?
C226 C227 1.385(4) . ?
C227 C228 1.384(4) . ?
C227 C231 1.495(5) . ?
C228 C229 1.386(4) . ?
C229 C230 1.381(4) . ?
C229 C232 1.500(4) . ?

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
P2 Ir1 P3 163.04(3) . . ?
P2 Ir1 C119 79.57(9) . . ?
N101 Ir1 P2 82.09(7) . . ?
N101 Ir1 P3 80.95(7) . . ?
N101 Ir1 C119 108.29(11) . . ?
N101 Ir1 C120 142.40(12) . . ?
N101 Ir1 C121 169.59(11) . . ?
C119 Ir1 P3 105.91(9) . . ?
C120 Ir1 P2 99.28(9) . . ?
C120 Ir1 P3 94.20(9) . . ?
C120 Ir1 C119 37.13(12) . . ?
C120 Ir1 C121 37.74(13) . . ?
C121 Ir1 P2 87.69(8) . . ?
C121 Ir1 P3 109.26(8) . . ?
C121 Ir1 C119 67.64(13) . . ?
C107 P2 Ir1 100.52(11) . . ?
C107 P2 C109 106.69(16) . . ?
C109 P2 Ir1 124.91(11) . . ?
C117 P2 Ir1 109.53(11) . . ?
C117 P2 C107 103.46(17) . . ?
C117 P2 C109 109.29(16) . . ?
C108 P3 Ir1 97.94(12) . . ?
C108 P3 C113 103.69(18) . . ?
C113 P3 Ir1 121.16(13) . . ?
C130 P3 Ir1 122.37(12) . . ?
C130 P3 C108 103.48(18) . . ?
C130 P3 C113 104.65(17) . . ?
C102 N101 Ir1 120.0(2) . . ?
C106 N101 Ir1 121.1(2) . . ?
C106 N101 C102 118.9(3) . . ?
N101 C102 C103 121.1(3) . . ?
N101 C102 C107 117.8(3) . . ?
C103 C102 C107 121.1(3) . . ?
C104 C103 C102 119.8(3) . . ?
C103 C104 C105 119.5(3) . . ?
C106 C105 C104 119.0(4) . . ?
N101 C106 C105 121.6(3) . . ?
N101 C106 C108 116.6(3) . . ?
C105 C106 C108 121.7(3) . . ?
C102 C107 P2 111.6(2) . . ?
C106 C108 P3 110.8(3) . . ?
C110 C109 P2 106.9(3) . . ?
C110 C109 C111 110.5(3) . . ?
C110 C109 C112 110.3(3) . . ?
C111 C109 P2 108.9(2) . . ?
C111 C109 C112 109.4(3) . . ?
C112 C109 P2 110.9(3) . . ?
C114 C113 P3 108.3(2) . . ?
C114 C113 C115 109.7(4) . . ?
C114 C113 C116 109.2(3) . . ?
C115 C113 P3 110.4(3) . . ?
C115 C113 C116 108.2(3) . . ?
C116 C113 P3 111.2(3) . . ?
C118 C117 P2 105.8(2) . . ?
C119 C118 C117 117.1(3) . . ?
C118 C119 Ir1 115.1(2) . . ?
C120 C119 Ir1 65.52(19) . . ?
C120 C119 C118 126.0(3) . . ?
C119 C120 Ir1 77.35(19) . . ?
C121 C120 Ir1 72.80(19) . . ?
C121 C120 C119 124.4(3) . . ?
C120 C121 Ir1 69.46(18) . . ?
C120 C121 C122 120.3(3) . . ?
C122 C121 Ir1 125.4(2) . . ?
C121 C122 C123 113.0(3) . . ?
C122 C123 C124 114.1(3) . . ?
C125 C124 C123 114.7(3) . . ?
C124 C125 C126 114.5(3) . . ?
C125 C126 C127 116.2(4) . . ?
C128 C127 C126 114.3(4) . . ?
C127 C128 C129 113.4(3) . . ?
C130 C129 C128 112.6(3) . . ?
C129 C130 P3 114.4(2) . . ?
F25 C401 C402 119.7(3) . . ?
F25 C401 C406 120.3(3) . . ?
C402 C401 C406 120.0 . . ?
C403 C402 C401 120.0 . . ?
C402 C403 C404 120.0 . . ?
C403 C404 C405 120.0 . . ?
C404 C405 C406 120.0 . . ?
C405 C406 C401 120.0 . . ?
C202 C201 B200 121.3(3) . . ?
C206 C201 C202 115.7(3) . . ?
C206 C201 B200 122.9(3) . . ?
C203 C202 C201 122.1(3) . . ?
C202 C203 C207 120.4(3) . . ?
C204 C203 C202 120.5(3) . . ?
C204 C203 C207 119.0(3) . . ?
C205 C204 C203 118.7(3) . . ?
C204 C205 C206 120.5(3) . . ?
C204 C205 C208 121.5(3) . . ?
C206 C205 C208 118.0(3) . . ?
C201 C206 C205 122.5(3) . . ?
F1 C207 F2 105.1(3) . . ?
F1 C207 C203 112.3(3) . . ?
F2 C207 C203 112.3(3) . . ?
F3 C207 F1 107.2(3) . . ?
F3 C207 F2 105.7(3) . . ?
F3 C207 C203 113.7(3) . . ?
F4 C208 C205 113.0(3) . . ?
F5 C208 F4 107.3(3) . . ?
F5 C208 F6 105.7(3) . . ?
F5 C208 C205 113.4(3) . . ?
F6 C208 F4 104.0(3) . . ?
F6 C208 C205 112.7(3) . . ?
C210 C209 C214 115.7(3) . . ?
C210 C209 B200 121.3(3) . . ?
C214 C209 B200 122.7(3) . . ?
C211 C210 C209 122.4(3) . . ?
C210 C211 C215 117.6(3) . . ?
C212 C211 C210 121.2(3) . . ?
C212 C211 C215 121.2(3) . . ?
C211 C212 C213 118.2(3) . . ?
C212 C213 C214 120.7(3) . . ?
C212 C213 C216 119.4(3) . . ?
C214 C213 C216 119.9(3) . . ?
C213 C214 C209 121.9(3) . . ?
F7 C215 F9 104.9(4) . . ?
F7 C215 C211 112.6(4) . . ?
F7A C215 F9A 103.3(5) . . ?
F7A C215 C211 111.1(4) . . ?
F8 C215 F7 109.4(5) . . ?
F8 C215 F9 105.2(5) . . ?
F8 C215 C211 114.2(5) . . ?
F8A C215 F7A 108.0(5) . . ?
F8A C215 F9A 106.9(5) . . ?
F8A C215 C211 115.7(5) . . ?
F9 C215 C211 109.9(4) . . ?
F9A C215 C211 111.0(4) . . ?
F10 C216 F12 102.5(4) . . ?
F10 C216 C213 113.6(4) . . ?
F10A C216 F12A 104.3(5) . . ?
F10A C216 C213 111.5(4) . . ?
F11 C216 F10 106.2(5) . . ?
F11 C216 F12 104.4(4) . . ?
F11 C216 C213 116.1(4) . . ?
F11A C216 F10A 107.0(5) . . ?
F11A C216 F12A 107.6(5) . . ?
F11A C216 C213 114.2(5) . . ?
F12 C216 C213 112.8(4) . . ?
F12A C216 C213 111.7(4) . . ?
C218 C217 B200 119.6(3) . . ?
C222 C217 C218 115.3(3) . . ?
C222 C217 B200 124.4(3) . . ?
C219 C218 C217 122.7(3) . . ?
C218 C219 C223 119.4(3) . . ?
C218 C219 C323 112.9(5) . . ?
C220 C219 C218 120.9(3) . . ?
C220 C219 C223 119.7(3) . . ?
C220 C219 C323 118.6(5) . . ?
C219 C220 C221 117.8(3) . . ?
C220 C221 C222 121.2(3) . . ?
C220 C221 C224 119.4(3) . . ?
C222 C221 C224 119.3(3) . . ?
C221 C222 C217 122.2(3) . . ?
F13 C223 F14 108.3(4) . . ?
F13 C223 F15 107.0(3) . . ?
F13 C223 C219 113.3(3) . . ?
F14 C223 F15 105.1(4) . . ?
F14 C223 C219 110.3(3) . . ?
F15 C223 C219 112.4(3) . . ?
F16 C224 F18 106.5(3) . . ?
F16 C224 C221 112.3(3) . . ?
F17 C224 F16 107.6(3) . . ?
F17 C224 F18 104.2(3) . . ?
F17 C224 C221 112.3(3) . . ?
F18 C224 C221 113.4(3) . . ?
C226 C225 C230 115.1(3) . . ?
C226 C225 B200 122.8(3) . . ?
C230 C225 B200 121.3(3) . . ?
C227 C226 C225 122.3(3) . . ?
C226 C227 C231 119.1(3) . . ?
C228 C227 C226 121.2(3) . . ?
C228 C227 C231 119.6(3) . . ?
C227 C228 C229 117.8(3) . . ?
C228 C229 C232 119.7(3) . . ?
C230 C229 C228 120.7(3) . . ?
C230 C229 C232 119.5(3) . . ?
C229 C230 C225 122.7(3) . . ?
F19 C231 F20 103.4(4) . . ?
F19 C231 F21 110.4(5) . . ?
F19 C231 C227 113.9(4) . . ?
F19A C231 F20A 101.4(4) . . ?
F19A C231 C227 113.0(4) . . ?
F20 C231 C227 109.2(4) . . ?
F20A C231 C227 109.2(3) . . ?
F21 C231 F20 103.3(4) . . ?
F21 C231 C227 115.4(4) . . ?
F21A C231 F19A 109.0(5) . . ?
F21A C231 F20A 105.5(4) . . ?
F21A C231 C227 117.2(4) . . ?
F22 C232 F23 109.7(4) . . ?
F22 C232 F24 106.3(4) . . ?
F22 C232 C229 117.7(4) . . ?
F22A C232 F23A 108.7(5) . . ?
F22A C232 F24A 107.7(4) . . ?
F22A C232 C229 118.5(4) . . ?
F23 C232 F24 99.5(4) . . ?
F23 C232 C229 111.6(3) . . ?
F23A C232 F24A 99.5(4) . . ?
F23A C232 C229 110.4(3) . . ?
F24 C232 C229 110.3(3) . . ?
F24A C232 C229 110.3(3) . . ?
F13A C323 C219 114.5(7) . . ?
F14A C323 F13A 104.8(7) . . ?
F14A C323 C219 111.2(7) . . ?
F15A C323 F13A 104.9(7) . . ?
F15A C323 F14A 106.8(7) . . ?
F15A C323 C219 113.8(7) . . ?
C201 B200 C209 104.3(2) . . ?
C217 B200 C201 113.6(3) . . ?
C217 B200 C209 111.3(2) . . ?
C225 B200 C201 112.3(2) . . ?
C225 B200 C209 113.4(3) . . ?
C225 B200 C217 102.4(2) . . ?

_smtbx_masks_special_details     .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 24.8 0.0 ?
2 -0.198 0.188 0.152 206.9 55.0 ?
3 -0.198 0.312 0.652 206.9 53.9 ?
4 0.000 0.500 0.000 24.8 0.0 ?
5 0.198 0.688 0.348 206.9 45.8 ?
6 0.198 0.812 0.848 206.9 44.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.777
_oxdiff_exptl_absorpt_empirical_full_min 0.618
