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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_0255abc16s
_database_code_depnum_ccdc_archive 'CCDC 1563160'
_audit_update_record             
;
2017-07-19 deposited with the CCDC.
2017-08-15 downloaded from the CCDC.
;

#====================================================================
# [(bipy)Ir(PPh3)2H2][BArF4]
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT301_0255abc16s          
; 
PROBLEM: Main Residue  Disorder ..............(Resd  1)..         23 % Note
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;

_vrf_PLAT605_0255abc16s          
; 
PROBLEM:  Largest Solvent Accessible VOID in the Structure        153 A**3    
RESPONSE: 
Problematic solvent disorder in the solution was treated using a solvent
mask
;
#====================================================================

_audit_creation_date             2017-04-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C46 H40 Ir N2 P2, C32 H12 B F24'
_chemical_formula_sum            'C78 H52 B F24 Ir N2 P2'
_chemical_formula_weight         1738.16
_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                   17.7616(4)
_cell_length_b                   18.0960(4)
_cell_length_c                   25.5666(6)
_cell_angle_alpha                90
_cell_angle_beta                 109.065(3)
_cell_angle_gamma                90
_cell_volume                     7766.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21677
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.4750
_cell_measurement_theta_min      3.5900
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    1.861
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
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    1.486
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             3448
_exptl_crystal_recrystallization_method 
'Crystals grown from CH2Cl2-pentane at 293 K'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            75253
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        27.103
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         3.274
_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   -105.00 -55.00   1.00   22.50    --  -17.99 178.00  60.00   50
  2  ω    -94.00  15.00   1.00   22.50    --  -17.99 -77.00  30.00  109
  3  ω    -20.00  60.00   1.00   22.50    --   19.24 -99.00-180.00   80
  4  ω    -69.00 107.00   1.00   22.50    --   19.24   0.00  30.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'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      -0.0238463000
_diffrn_orient_matrix_UB_12      -0.0238774000
_diffrn_orient_matrix_UB_13      0.0100506000
_diffrn_orient_matrix_UB_21      -0.0208057000
_diffrn_orient_matrix_UB_22      0.0309666000
_diffrn_orient_matrix_UB_23      0.0054174000
_diffrn_orient_matrix_UB_31      -0.0279833000
_diffrn_orient_matrix_UB_32      -0.0026552000
_diffrn_orient_matrix_UB_33      -0.0270439000
_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                13414
_reflns_number_total             17110
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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         1.248
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1094
_refine_ls_number_reflns         17110
_refine_ls_number_restraints     632
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.048
_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)+(0.0315P)²+6.7932P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0783
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All Ir(H,H) groups
2. Restrained distances
 C208-F4 \\sim C208-F5 \\sim C208-F6 \\sim C308-F4A \\sim C308-F5A \\sim
C308-F6A
 with sigma of 0.01
 F4-F5 \\sim F5-F6 \\sim F6-F4 \\sim F4A-F5A \\sim F5A-F6A \\sim F6A-F4A
 with sigma of 0.01
 C205-F4 \\sim C205-F5 \\sim C205-F6 \\sim C205-F4A \\sim C205-F5A \\sim
C205-F6A
 with sigma of 0.01
 C205-C208 \\sim C205-C308
 with sigma of 0.01
 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
 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
 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
 Ir1-H1B \\sim Ir1-H1A
 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 F10A
\\sim F11 \\sim F11A \\sim F12 \\sim F12A \\sim F13 \\sim F14 \\sim F15 \\sim
F16 \\sim F17 \\sim F18 \\sim F19 \\sim F19A \\sim F20 \\sim F20A \\sim F21
\\sim F21A \\sim F22 \\sim F23 \\sim F24 \\sim C308 \\sim C208: 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(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(F19A)
\\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(F20A) \\sim Ueq, Uanis(F21) \\sim Ueq,
Uanis(F21A) \\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F24)
\\sim Ueq, Uanis(C308) \\sim Ueq, Uanis(C208) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C308) = Uanis(C208)
4. Others
 Sof(F19A)=Sof(F20A)=Sof(F21A)=1-FVAR(1)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(1)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(C308)=1-FVAR(2)
 Sof(F4)=Sof(F5)=Sof(F6)=Sof(C208)=FVAR(2)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(3)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(3)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(4)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(4)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41),
  C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49),
 C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C59(H59), C60(H60), C61(H61),
  C62(H62), C63(H63), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69),
 C202(H202), C204(H204), C206(H206), C210(H210), C212(H212), C214(H214),
 C218(H218), C220(H220), C222(H222), C226(H226), C228(H228), C230(H230)
;
_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 0.58850(2) 0.26625(2) 0.70050(2) 0.02466(4) Uani 1 1 d D . . . .
H1A H 0.5171(15) 0.2362(16) 0.6562(11) 0.030 Uiso 1 1 d DR . . . .
H1B H 0.5538(17) 0.3425(13) 0.6899(12) 0.030 Uiso 1 1 d DR . . . .
P31 P 0.63902(5) 0.28525(5) 0.62943(3) 0.03191(19) Uani 1 1 d . . . . .
P51 P 0.50740(4) 0.26199(5) 0.75427(3) 0.02347(15) Uani 1 1 d . . . . .
N2 N 0.69865(14) 0.29373(15) 0.76269(9) 0.0275(5) Uani 1 1 d . . . . .
N13 N 0.64337(14) 0.16135(15) 0.72392(9) 0.0286(6) Uani 1 1 d . . . . .
C3 C 0.72433(19) 0.3621(2) 0.77951(13) 0.0363(8) Uani 1 1 d . . . . .
H3 H 0.6887 0.4024 0.7667 0.044 Uiso 1 1 calc R . . . .
C4 C 0.8001(2) 0.3765(2) 0.81458(14) 0.0446(9) Uani 1 1 d . . . . .
H4 H 0.8162 0.4257 0.8258 0.054 Uiso 1 1 calc R . . . .
C5 C 0.8522(2) 0.3190(2) 0.83314(14) 0.0459(9) Uani 1 1 d . . . . .
H5 H 0.9050 0.3279 0.8569 0.055 Uiso 1 1 calc R . . . .
C6 C 0.82696(19) 0.2485(2) 0.81696(14) 0.0401(9) Uani 1 1 d . . . . .
H6 H 0.8622 0.2080 0.8300 0.048 Uiso 1 1 calc R . . . .
C7 C 0.74988(18) 0.23590(19) 0.78145(12) 0.0303(7) Uani 1 1 d . . . . .
C8 C 0.71852(18) 0.16303(19) 0.76111(13) 0.0330(7) Uani 1 1 d . . . . .
C9 C 0.7604(2) 0.0979(2) 0.77876(15) 0.0460(9) Uani 1 1 d . . . . .
H9 H 0.8131 0.0995 0.8043 0.055 Uiso 1 1 calc R . . . .
C10 C 0.7255(2) 0.0309(2) 0.75921(17) 0.0548(11) Uani 1 1 d . . . . .
H10 H 0.7537 -0.0139 0.7713 0.066 Uiso 1 1 calc R . . . .
C11 C 0.6492(2) 0.0298(2) 0.72194(15) 0.0452(9) Uani 1 1 d . . . . .
H11 H 0.6238 -0.0157 0.7080 0.054 Uiso 1 1 calc R . . . .
C12 C 0.6108(2) 0.09565(19) 0.70552(13) 0.0356(8) Uani 1 1 d . . . . .
H12 H 0.5583 0.0947 0.6798 0.043 Uiso 1 1 calc R . . . .
C32 C 0.57523(19) 0.33286(19) 0.56849(12) 0.0336(7) Uani 1 1 d . . . . .
C33 C 0.5039(2) 0.3644(2) 0.56610(15) 0.0482(10) Uani 1 1 d . . . . .
H33 H 0.4858 0.3613 0.5971 0.058 Uiso 1 1 calc R . . . .
C34 C 0.4579(3) 0.4007(3) 0.51847(18) 0.0705(14) Uani 1 1 d . . . . .
H34 H 0.4084 0.4221 0.5170 0.085 Uiso 1 1 calc R . . . .
C35 C 0.4837(3) 0.4058(3) 0.47367(16) 0.0619(12) Uani 1 1 d . . . . .
H35 H 0.4519 0.4303 0.4411 0.074 Uiso 1 1 calc R . . . .
C36 C 0.5552(3) 0.3758(3) 0.47569(15) 0.0618(12) Uani 1 1 d . . . . .
H36 H 0.5736 0.3801 0.4448 0.074 Uiso 1 1 calc R . . . .
C37 C 0.6007(2) 0.3392(3) 0.52284(15) 0.0556(11) Uani 1 1 d . . . . .
H37 H 0.6502 0.3181 0.5240 0.067 Uiso 1 1 calc R . . . .
C38 C 0.6613(2) 0.2012(2) 0.59939(13) 0.0406(8) Uani 1 1 d . . . . .
C39 C 0.6015(3) 0.1496(2) 0.58265(15) 0.0529(10) Uani 1 1 d . . . . .
H39 H 0.5509 0.1605 0.5860 0.063 Uiso 1 1 calc R . . . .
C40 C 0.6133(3) 0.0813(3) 0.56086(17) 0.0697(13) Uani 1 1 d . . . . .
H40 H 0.5714 0.0461 0.5491 0.084 Uiso 1 1 calc R . . . .
C41 C 0.6876(3) 0.0663(3) 0.55682(17) 0.0720(15) Uani 1 1 d . . . . .
H41 H 0.6977 0.0192 0.5441 0.086 Uiso 1 1 calc R . . . .
C42 C 0.7468(3) 0.1182(3) 0.57085(19) 0.0740(15) Uani 1 1 d . . . . .
H42 H 0.7966 0.1081 0.5661 0.089 Uiso 1 1 calc R . . . .
C43 C 0.7339(3) 0.1852(3) 0.59187(16) 0.0614(12) Uani 1 1 d . . . . .
H43 H 0.7751 0.2212 0.6014 0.074 Uiso 1 1 calc R . . . .
C44 C 0.7294(2) 0.3416(2) 0.65058(14) 0.0429(9) Uani 1 1 d . . . . .
C45 C 0.8021(2) 0.3124(3) 0.68173(15) 0.0541(11) Uani 1 1 d . . . . .
H45 H 0.8072 0.2608 0.6890 0.065 Uiso 1 1 calc R . . . .
C46 C 0.8680(2) 0.3588(3) 0.70255(18) 0.0740(15) Uani 1 1 d . . . . .
H46 H 0.9181 0.3382 0.7232 0.089 Uiso 1 1 calc R . . . .
C47 C 0.8617(3) 0.4335(4) 0.6937(2) 0.092(2) Uani 1 1 d . . . . .
H47 H 0.9071 0.4644 0.7079 0.110 Uiso 1 1 calc R . . . .
C48 C 0.7897(3) 0.4632(3) 0.6644(2) 0.095(2) Uani 1 1 d . . . . .
H48 H 0.7846 0.5151 0.6588 0.114 Uiso 1 1 calc R . . . .
C49 C 0.7239(3) 0.4178(3) 0.64275(18) 0.0683(13) Uani 1 1 d . . . . .
H49 H 0.6742 0.4392 0.6222 0.082 Uiso 1 1 calc R . . . .
C52 C 0.40460(17) 0.29272(17) 0.72140(12) 0.0270(6) Uani 1 1 d . . . . .
C53 C 0.37239(19) 0.30309(18) 0.66486(12) 0.0339(7) Uani 1 1 d . . . . .
H53 H 0.4044 0.2955 0.6419 0.041 Uiso 1 1 calc R . . . .
C54 C 0.2935(2) 0.3246(2) 0.64153(14) 0.0440(9) Uani 1 1 d . . . . .
H54 H 0.2718 0.3319 0.6027 0.053 Uiso 1 1 calc R . . . .
C55 C 0.2466(2) 0.3354(2) 0.67402(15) 0.0457(9) Uani 1 1 d . . . . .
H55 H 0.1925 0.3497 0.6576 0.055 Uiso 1 1 calc R . . . .
C56 C 0.2777(2) 0.3255(2) 0.73047(15) 0.0446(9) Uani 1 1 d . . . . .
H56 H 0.2452 0.3330 0.7531 0.053 Uiso 1 1 calc R . . . .
C57 C 0.35643(18) 0.3047(2) 0.75394(13) 0.0355(8) Uani 1 1 d . . . . .
H57 H 0.3780 0.2984 0.7929 0.043 Uiso 1 1 calc R . . . .
C58 C 0.53774(17) 0.32198(18) 0.81522(12) 0.0296(7) Uani 1 1 d . . . . .
C59 C 0.5506(2) 0.3956(2) 0.80601(14) 0.0404(8) Uani 1 1 d . . . . .
H59 H 0.5438 0.4121 0.7695 0.048 Uiso 1 1 calc R . . . .
C60 C 0.5733(2) 0.4454(2) 0.84935(16) 0.0522(10) Uani 1 1 d . . . . .
H60 H 0.5814 0.4959 0.8425 0.063 Uiso 1 1 calc R . . . .
C61 C 0.5843(2) 0.4216(3) 0.90253(16) 0.0600(12) Uani 1 1 d . . . . .
H61 H 0.6005 0.4555 0.9325 0.072 Uiso 1 1 calc R . . . .
C62 C 0.5716(3) 0.3487(3) 0.91213(15) 0.0589(12) Uani 1 1 d . . . . .
H62 H 0.5792 0.3324 0.9488 0.071 Uiso 1 1 calc R . . . .
C63 C 0.5479(2) 0.2985(2) 0.86871(13) 0.0408(8) Uani 1 1 d . . . . .
H63 H 0.5387 0.2483 0.8756 0.049 Uiso 1 1 calc R . . . .
C64 C 0.49632(18) 0.17054(18) 0.78125(11) 0.0278(7) Uani 1 1 d . . . . .
C65 C 0.5642(2) 0.1350(2) 0.81559(12) 0.0363(8) Uani 1 1 d . . . . .
H65 H 0.6142 0.1595 0.8257 0.044 Uiso 1 1 calc R . . . .
C66 C 0.5593(2) 0.0643(2) 0.83509(14) 0.0474(10) Uani 1 1 d . . . . .
H66 H 0.6059 0.0409 0.8588 0.057 Uiso 1 1 calc R . . . .
C67 C 0.4880(3) 0.0278(2) 0.82057(15) 0.0577(11) Uani 1 1 d . . . . .
H67 H 0.4850 -0.0209 0.8337 0.069 Uiso 1 1 calc R . . . .
C68 C 0.4205(3) 0.0622(2) 0.78679(16) 0.0582(11) Uani 1 1 d . . . . .
H68 H 0.3707 0.0374 0.7770 0.070 Uiso 1 1 calc R . . . .
C69 C 0.4247(2) 0.1331(2) 0.76693(14) 0.0409(8) Uani 1 1 d . . . . .
H69 H 0.3778 0.1560 0.7433 0.049 Uiso 1 1 calc R . . . .
F1 F -0.10146(16) 0.00058(13) 0.44436(12) 0.0745(8) Uani 1 1 d . U . . .
F2 F -0.09635(18) 0.01199(14) 0.52716(12) 0.0837(9) Uani 1 1 d . U . . .
F3 F -0.20721(14) 0.02158(14) 0.46374(14) 0.0874(10) Uani 1 1 d . U . . .
F4 F -0.2912(2) 0.2637(2) 0.3877(2) 0.0565(16) Uani 0.536(6) 1 d D U P A 1
F4A F -0.2219(4) 0.3379(3) 0.4946(2) 0.073(2) Uani 0.464(6) 1 d D U P A 2
F5 F -0.2679(3) 0.3099(3) 0.4682(2) 0.0624(16) Uani 0.536(6) 1 d D U P A 1
F5A F -0.2267(5) 0.3513(4) 0.4105(3) 0.048(2) Uani 0.464(6) 1 d D U P A 2
F6 F -0.2131(4) 0.3568(3) 0.4124(3) 0.048(2) Uani 0.536(6) 1 d D U P A 1
F6A F -0.3007(2) 0.2713(3) 0.4317(3) 0.066(2) Uani 0.464(6) 1 d D U P A 2
F7 F 0.1547(3) 0.0411(2) 0.37050(13) 0.0885(15) Uani 0.844(6) 1 d D U P B 1
F7A F 0.0693(12) 0.0663(8) 0.2783(3) 0.081(5) Uani 0.156(6) 1 d D U P B 2
F8 F 0.0391(2) 0.0375(2) 0.3140(2) 0.1089(18) Uani 0.844(6) 1 d D U P B 1
F8A F 0.1804(5) 0.0691(8) 0.3397(10) 0.101(6) Uani 0.156(6) 1 d D U P B 2
F9 F 0.1319(4) 0.0808(2) 0.28971(18) 0.1042(17) Uani 0.844(6) 1 d D U P B 1
F9A F 0.0830(14) 0.0234(4) 0.3564(8) 0.083(5) Uani 0.156(6) 1 d D U P B 2
F10 F -0.0075(4) 0.3158(2) 0.23432(11) 0.0851(16) Uani 0.802(10) 1 d D U P C 1
F10A F 0.0496(12) 0.4040(4) 0.3101(5) 0.090(5) Uani 0.198(10) 1 d D U P C 2
F11 F 0.0797(2) 0.3837(2) 0.2881(2) 0.0790(15) Uani 0.802(10) 1 d D U P C 1
F11A F -0.0589(4) 0.3496(10) 0.2698(7) 0.078(5) Uani 0.198(10) 1 d D U P C 2
F12 F -0.0367(3) 0.3812(3) 0.2941(2) 0.0851(18) Uani 0.802(10) 1 d D U P C 1
F12A F 0.0402(12) 0.3319(9) 0.2430(5) 0.092(5) Uani 0.198(10) 1 d D U P C 2
F13 F 0.10465(16) 0.08054(18) 0.66521(9) 0.0828(9) Uani 1 1 d . U . . .
F14 F 0.1618(3) 0.17459(19) 0.70489(13) 0.1356(17) Uani 1 1 d . U . . .
F15 F 0.22564(17) 0.0773(2) 0.70758(12) 0.1254(15) Uani 1 1 d . U . . .
F16 F 0.40839(11) 0.12117(12) 0.60998(9) 0.0529(6) Uani 1 1 d . U . . .
F17 F 0.35087(12) 0.09114(14) 0.52525(10) 0.0612(6) Uani 1 1 d . U . . .
F18 F 0.37923(11) 0.20427(12) 0.54701(8) 0.0479(5) Uani 1 1 d . U . . .
F19 F -0.0150(8) 0.4333(8) 0.6102(6) 0.099(4) Uani 0.367(15) 1 d D U P D 1
F19A F 0.0566(6) 0.5454(2) 0.6059(4) 0.088(2) Uani 0.633(15) 1 d D U P D 2
F20 F 0.0968(5) 0.4768(8) 0.6531(2) 0.067(3) Uani 0.367(15) 1 d D U P D 1
F20A F -0.0328(2) 0.4649(5) 0.5887(3) 0.077(2) Uani 0.633(15) 1 d D U P D 2
F21 F 0.0167(10) 0.5381(5) 0.5896(4) 0.095(4) Uani 0.367(15) 1 d D U P D 1
F21A F 0.0757(5) 0.4481(5) 0.65325(18) 0.089(3) Uani 0.633(15) 1 d D U P D 2
F22 F 0.29022(13) 0.50665(16) 0.53827(11) 0.0768(8) Uani 1 1 d . U . . .
F23 F 0.20023(19) 0.5457(2) 0.46702(17) 0.1287(15) Uani 1 1 d . U . . .
F24 F 0.25879(17) 0.44803(19) 0.46133(12) 0.0907(10) Uani 1 1 d . U . . .
C201 C -0.02185(17) 0.21968(17) 0.48027(11) 0.0258(7) Uani 1 1 d . . . . .
C202 C -0.03974(17) 0.14529(18) 0.48456(12) 0.0294(7) Uani 1 1 d . . . . .
H202 H 0.0027 0.1106 0.4951 0.035 Uiso 1 1 calc R . . . .
C203 C -0.11684(18) 0.12022(18) 0.47399(13) 0.0324(7) Uani 1 1 d . . . . .
C204 C -0.18007(19) 0.16908(19) 0.45975(13) 0.0349(7) Uani 1 1 d . . . . .
H204 H -0.2331 0.1525 0.4534 0.042 Uiso 1 1 calc R . . . .
C205 C -0.16357(18) 0.24265(18) 0.45508(13) 0.0340(7) Uani 1 1 d D . . . .
C206 C -0.08664(18) 0.26774(19) 0.46527(13) 0.0314(7) Uani 1 1 d . . . . .
H206 H -0.0777 0.3190 0.4620 0.038 Uiso 1 1 calc R . . . .
C207 C -0.1313(2) 0.0393(2) 0.47703(17) 0.0438(9) Uani 1 1 d . . . . .
C208 C -0.2336(3) 0.2935(3) 0.4305(3) 0.0449(13) Uani 0.536(6) 1 d D U P A 1
C209 C 0.07116(16) 0.23342(19) 0.42207(12) 0.0290(7) Uani 1 1 d . . . . .
C210 C 0.08937(17) 0.16473(19) 0.40366(12) 0.0321(7) Uani 1 1 d . . . . .
H210 H 0.1048 0.1251 0.4293 0.039 Uiso 1 1 calc R . . . .
C211 C 0.08562(18) 0.1529(2) 0.34918(13) 0.0362(8) Uani 1 1 d D . . . .
C212 C 0.06372(19) 0.2093(2) 0.31070(14) 0.0404(8) Uani 1 1 d . . . . .
H212 H 0.0623 0.2015 0.2736 0.049 Uiso 1 1 calc R . . . .
C213 C 0.04394(18) 0.2773(2) 0.32715(13) 0.0370(8) Uani 1 1 d D . . . .
C214 C 0.04775(17) 0.28900(19) 0.38189(13) 0.0326(7) Uani 1 1 d . . . . .
H214 H 0.0340 0.3362 0.3923 0.039 Uiso 1 1 calc R . . . .
C215 C 0.1035(2) 0.0789(2) 0.33131(14) 0.0556(11) Uani 1 1 d D . . . .
C216 C 0.0196(2) 0.3395(2) 0.28697(14) 0.0530(10) Uani 1 1 d D . . . .
C217 C 0.13681(17) 0.19877(18) 0.53181(12) 0.0284(7) Uani 1 1 d . . . . .
C218 C 0.12555(19) 0.17615(18) 0.58112(12) 0.0328(7) Uani 1 1 d . . . . .
H218 H 0.0753 0.1844 0.5858 0.039 Uiso 1 1 calc R . . . .
C219 C 0.1852(2) 0.14220(19) 0.62316(13) 0.0359(8) Uani 1 1 d . . . . .
C220 C 0.25992(19) 0.13008(18) 0.61836(13) 0.0357(8) Uani 1 1 d . . . . .
H220 H 0.3008 0.1066 0.6472 0.043 Uiso 1 1 calc R . . . .
C221 C 0.27318(18) 0.15287(17) 0.57077(13) 0.0304(7) Uani 1 1 d . . . . .
C222 C 0.21212(17) 0.18653(17) 0.52802(12) 0.0288(7) Uani 1 1 d . . . . .
H222 H 0.2226 0.2015 0.4954 0.035 Uiso 1 1 calc R . . . .
C223 C 0.1691(2) 0.1191(2) 0.67442(15) 0.0519(10) Uani 1 1 d . . . . .
C224 C 0.35183(19) 0.1428(2) 0.56334(14) 0.0389(8) Uani 1 1 d . . . . .
C225 C 0.08788(17) 0.33157(18) 0.50553(12) 0.0287(7) Uani 1 1 d . . . . .
C226 C 0.05581(18) 0.36631(19) 0.54233(12) 0.0333(7) Uani 1 1 d . . . . .
H226 H 0.0170 0.3408 0.5537 0.040 Uiso 1 1 calc R . . . .
C227 C 0.07871(18) 0.43673(19) 0.56290(13) 0.0382(8) Uani 1 1 d D . . . .
C228 C 0.1355(2) 0.4751(2) 0.54788(15) 0.0447(9) Uani 1 1 d . . . . .
H228 H 0.1512 0.5234 0.5619 0.054 Uiso 1 1 calc R . . . .
C229 C 0.16934(19) 0.4418(2) 0.51188(15) 0.0409(8) Uani 1 1 d . . . . .
C230 C 0.14567(17) 0.37173(19) 0.49182(13) 0.0336(7) Uani 1 1 d . . . . .
H230 H 0.1700 0.3499 0.4675 0.040 Uiso 1 1 calc R . . . .
C231 C 0.04435(19) 0.47165(19) 0.60265(15) 0.0505(10) Uani 1 1 d D . . . .
C232 C 0.2303(3) 0.4839(3) 0.4949(2) 0.0646(12) Uani 1 1 d . . . . .
C308 C -0.2277(4) 0.3008(4) 0.4486(3) 0.0449(13) Uani 0.464(6) 1 d D U P A 2
B200 B 0.0685(2) 0.2459(2) 0.48528(14) 0.0283(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 H1A 1.50(2) . ?
Ir1 H1B 1.50(2) . ?
Ir1 P31 2.3000(8) . ?
Ir1 P51 2.2945(8) . ?
Ir1 N2 2.138(2) . ?
Ir1 N13 2.128(3) . ?
P31 C32 1.817(3) . ?
P31 C38 1.805(4) . ?
P31 C44 1.827(4) . ?
P51 C52 1.829(3) . ?
P51 C58 1.830(3) . ?
P51 C64 1.828(3) . ?
N2 C3 1.340(4) . ?
N2 C7 1.367(4) . ?
N13 C8 1.363(4) . ?
N13 C12 1.339(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.371(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(4) . ?
C7 C8 1.460(5) . ?
C8 C9 1.387(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.370(5) . ?
C12 H12 0.9500 . ?
C32 C33 1.373(5) . ?
C32 C37 1.388(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.369(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.367(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.381(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.375(6) . ?
C38 C43 1.395(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.400(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.384(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.368(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.375(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.382(5) . ?
C44 C49 1.394(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.398(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.369(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.363(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.387(6) . ?
C49 H49 0.9500 . ?
C52 C53 1.383(4) . ?
C52 C57 1.392(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.388(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.368(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.378(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.382(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.385(5) . ?
C58 C63 1.386(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.382(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.378(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.374(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.389(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.395(4) . ?
C64 C69 1.381(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.387(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.368(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.376(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.390(5) . ?
C69 H69 0.9500 . ?
F1 C207 1.326(4) . ?
F2 C207 1.324(4) . ?
F3 C207 1.318(4) . ?
F4 C208 1.342(6) . ?
F4A C308 1.329(6) . ?
F5 C208 1.331(6) . ?
F5A C308 1.340(6) . ?
F6 C208 1.330(6) . ?
F6A C308 1.337(6) . ?
F7 C215 1.305(4) . ?
F7A C215 1.311(6) . ?
F8 C215 1.316(4) . ?
F8A C215 1.323(6) . ?
F9 C215 1.318(4) . ?
F9A C215 1.307(6) . ?
F10 C216 1.343(4) . ?
F10A C216 1.338(6) . ?
F11 C216 1.326(4) . ?
F11A C216 1.331(6) . ?
F12 C216 1.313(4) . ?
F12A C216 1.297(6) . ?
F13 C223 1.295(4) . ?
F14 C223 1.303(5) . ?
F15 C223 1.321(5) . ?
F16 C224 1.342(4) . ?
F17 C224 1.345(4) . ?
F18 C224 1.335(4) . ?
F19 C231 1.329(6) . ?
F19A C231 1.351(5) . ?
F20 C231 1.325(5) . ?
F20A C231 1.304(4) . ?
F21 C231 1.301(6) . ?
F21A C231 1.302(5) . ?
F22 C232 1.327(5) . ?
F23 C232 1.341(5) . ?
F24 C232 1.304(5) . ?
C201 C202 1.396(4) . ?
C201 C206 1.393(4) . ?
C201 B200 1.639(4) . ?
C202 H202 0.9500 . ?
C202 C203 1.383(4) . ?
C203 C204 1.382(4) . ?
C203 C207 1.493(5) . ?
C204 H204 0.9500 . ?
C204 C205 1.377(4) . ?
C205 C206 1.381(4) . ?
C205 C208 1.509(6) . ?
C205 C308 1.519(7) . ?
C206 H206 0.9500 . ?
C209 C210 1.404(5) . ?
C209 C214 1.400(4) . ?
C209 B200 1.647(5) . ?
C210 H210 0.9500 . ?
C210 C211 1.389(4) . ?
C211 C212 1.382(5) . ?
C211 C215 1.483(5) . ?
C212 H212 0.9500 . ?
C212 C213 1.383(5) . ?
C213 C214 1.395(4) . ?
C213 C216 1.489(5) . ?
C214 H214 0.9500 . ?
C217 C218 1.401(4) . ?
C217 C222 1.390(4) . ?
C217 B200 1.635(4) . ?
C218 H218 0.9500 . ?
C218 C219 1.383(4) . ?
C219 C220 1.389(5) . ?
C219 C223 1.490(5) . ?
C220 H220 0.9500 . ?
C220 C221 1.376(5) . ?
C221 C222 1.403(4) . ?
C221 C224 1.481(5) . ?
C222 H222 0.9500 . ?
C225 C226 1.398(4) . ?
C225 C230 1.393(4) . ?
C225 B200 1.634(5) . ?
C226 H226 0.9500 . ?
C226 C227 1.388(5) . ?
C227 C228 1.379(5) . ?
C227 C231 1.486(5) . ?
C228 H228 0.9500 . ?
C228 C229 1.390(5) . ?
C229 C230 1.381(5) . ?
C229 C232 1.499(6) . ?
C230 H230 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
H1A Ir1 H1B 90.0(16) . . ?
P31 Ir1 H1A 84.8(12) . . ?
P31 Ir1 H1B 87.9(11) . . ?
P51 Ir1 H1A 84.2(12) . . ?
P51 Ir1 H1B 80.7(11) . . ?
P51 Ir1 P31 164.08(3) . . ?
N2 Ir1 H1A 171.5(12) . . ?
N2 Ir1 H1B 98.2(11) . . ?
N2 Ir1 P31 93.12(7) . . ?
N2 Ir1 P51 99.39(7) . . ?
N13 Ir1 H1A 94.9(12) . . ?
N13 Ir1 H1B 174.3(11) . . ?
N13 Ir1 P31 95.43(7) . . ?
N13 Ir1 P51 96.94(7) . . ?
N13 Ir1 N2 76.97(10) . . ?
C32 P31 Ir1 116.97(11) . . ?
C32 P31 C44 103.34(16) . . ?
C38 P31 Ir1 113.99(12) . . ?
C38 P31 C32 101.34(15) . . ?
C38 P31 C44 107.59(18) . . ?
C44 P31 Ir1 112.40(11) . . ?
C52 P51 Ir1 116.25(10) . . ?
C52 P51 C58 100.54(14) . . ?
C58 P51 Ir1 114.99(10) . . ?
C64 P51 Ir1 114.99(10) . . ?
C64 P51 C52 103.54(14) . . ?
C64 P51 C58 104.70(14) . . ?
C3 N2 Ir1 125.9(2) . . ?
C3 N2 C7 118.5(3) . . ?
C7 N2 Ir1 115.2(2) . . ?
C8 N13 Ir1 115.5(2) . . ?
C12 N13 Ir1 126.0(2) . . ?
C12 N13 C8 118.5(3) . . ?
N2 C3 H3 118.6 . . ?
N2 C3 C4 122.8(3) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.1(3) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
N2 C7 C6 120.3(3) . . ?
N2 C7 C8 115.7(3) . . ?
C6 C7 C8 124.0(3) . . ?
N13 C8 C7 116.2(3) . . ?
N13 C8 C9 120.5(3) . . ?
C9 C8 C7 123.3(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.2(4) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.5(4) . . ?
C12 C11 H11 120.8 . . ?
N13 C12 C11 123.4(3) . . ?
N13 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
C33 C32 P31 122.9(3) . . ?
C33 C32 C37 118.6(3) . . ?
C37 C32 P31 118.5(3) . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.3(4) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.7(4) . . ?
C37 C36 H36 120.2 . . ?
C32 C37 H37 119.5 . . ?
C36 C37 C32 121.0(4) . . ?
C36 C37 H37 119.5 . . ?
C39 C38 P31 116.8(3) . . ?
C39 C38 C43 118.1(4) . . ?
C43 C38 P31 125.1(3) . . ?
C38 C39 H39 119.2 . . ?
C38 C39 C40 121.5(4) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 H40 120.9 . . ?
C41 C40 C39 118.3(5) . . ?
C41 C40 H40 120.9 . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 121.1(5) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.8(5) . . ?
C43 C42 H42 120.1 . . ?
C38 C43 H43 119.4 . . ?
C42 C43 C38 121.1(5) . . ?
C42 C43 H43 119.4 . . ?
C45 C44 P31 121.5(3) . . ?
C45 C44 C49 118.0(4) . . ?
C49 C44 P31 119.8(3) . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 119.9(5) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 119.4 . . ?
C47 C46 C45 121.2(4) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.4(5) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.2(5) . . ?
C49 C48 H48 119.9 . . ?
C44 C49 H49 119.4 . . ?
C48 C49 C44 121.2(5) . . ?
C48 C49 H49 119.4 . . ?
C53 C52 P51 122.1(2) . . ?
C53 C52 C57 118.6(3) . . ?
C57 C52 P51 119.3(2) . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.2(3) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 119.7 . . ?
C55 C54 C53 120.5(3) . . ?
C55 C54 H54 119.7 . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.2(3) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 H56 120.3 . . ?
C55 C56 C57 119.5(3) . . ?
C57 C56 H56 120.3 . . ?
C52 C57 H57 119.5 . . ?
C56 C57 C52 121.0(3) . . ?
C56 C57 H57 119.5 . . ?
C59 C58 P51 116.4(2) . . ?
C59 C58 C63 119.1(3) . . ?
C63 C58 P51 124.4(3) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 C58 120.8(3) . . ?
C60 C59 H59 119.6 . . ?
C59 C60 H60 120.1 . . ?
C61 C60 C59 119.9(4) . . ?
C61 C60 H60 120.1 . . ?
C60 C61 H61 120.1 . . ?
C62 C61 C60 119.9(4) . . ?
C62 C61 H61 120.1 . . ?
C61 C62 H62 119.7 . . ?
C61 C62 C63 120.6(4) . . ?
C63 C62 H62 119.7 . . ?
C58 C63 C62 119.8(4) . . ?
C58 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C65 C64 P51 118.5(2) . . ?
C69 C64 P51 123.2(2) . . ?
C69 C64 C65 118.2(3) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 C64 120.6(3) . . ?
C66 C65 H65 119.7 . . ?
C65 C66 H66 119.7 . . ?
C67 C66 C65 120.6(3) . . ?
C67 C66 H66 119.7 . . ?
C66 C67 H67 120.3 . . ?
C66 C67 C68 119.4(4) . . ?
C68 C67 H67 120.3 . . ?
C67 C68 H68 119.8 . . ?
C67 C68 C69 120.5(4) . . ?
C69 C68 H68 119.8 . . ?
C64 C69 C68 120.7(3) . . ?
C64 C69 H69 119.6 . . ?
C68 C69 H69 119.6 . . ?
C202 C201 B200 121.1(3) . . ?
C206 C201 C202 115.8(3) . . ?
C206 C201 B200 122.7(3) . . ?
C201 C202 H202 118.7 . . ?
C203 C202 C201 122.5(3) . . ?
C203 C202 H202 118.7 . . ?
C202 C203 C207 119.2(3) . . ?
C204 C203 C202 120.6(3) . . ?
C204 C203 C207 120.2(3) . . ?
C203 C204 H204 121.2 . . ?
C205 C204 C203 117.6(3) . . ?
C205 C204 H204 121.2 . . ?
C204 C205 C206 121.8(3) . . ?
C204 C205 C208 117.1(3) . . ?
C204 C205 C308 120.4(4) . . ?
C206 C205 C208 120.5(4) . . ?
C206 C205 C308 116.9(4) . . ?
C201 C206 H206 119.2 . . ?
C205 C206 C201 121.6(3) . . ?
C205 C206 H206 119.2 . . ?
F1 C207 C203 112.0(3) . . ?
F2 C207 F1 104.8(3) . . ?
F2 C207 C203 112.5(3) . . ?
F3 C207 F1 107.1(3) . . ?
F3 C207 F2 106.0(3) . . ?
F3 C207 C203 113.8(3) . . ?
F4 C208 C205 113.6(4) . . ?
F5 C208 F4 105.8(5) . . ?
F5 C208 C205 110.1(4) . . ?
F6 C208 F4 106.5(5) . . ?
F6 C208 F5 107.5(5) . . ?
F6 C208 C205 112.8(5) . . ?
C210 C209 B200 122.3(3) . . ?
C214 C209 C210 115.8(3) . . ?
C214 C209 B200 121.6(3) . . ?
C209 C210 H210 118.9 . . ?
C211 C210 C209 122.1(3) . . ?
C211 C210 H210 118.9 . . ?
C210 C211 C215 120.2(3) . . ?
C212 C211 C210 120.7(3) . . ?
C212 C211 C215 119.1(3) . . ?
C211 C212 H212 120.6 . . ?
C211 C212 C213 118.8(3) . . ?
C213 C212 H212 120.6 . . ?
C212 C213 C214 120.4(3) . . ?
C212 C213 C216 120.5(3) . . ?
C214 C213 C216 119.1(3) . . ?
C209 C214 H214 118.9 . . ?
C213 C214 C209 122.2(3) . . ?
C213 C214 H214 118.9 . . ?
F7 C215 F8 105.7(4) . . ?
F7 C215 F9 106.2(4) . . ?
F7 C215 C211 113.8(3) . . ?
F7A C215 F8A 104.5(6) . . ?
F7A C215 C211 113.7(5) . . ?
F8 C215 F9 105.3(4) . . ?
F8 C215 C211 111.6(3) . . ?
F8A C215 C211 112.6(6) . . ?
F9 C215 C211 113.7(4) . . ?
F9A C215 F7A 105.4(6) . . ?
F9A C215 F8A 104.8(6) . . ?
F9A C215 C211 114.9(5) . . ?
F10 C216 C213 112.2(3) . . ?
F10A C216 C213 111.8(5) . . ?
F11 C216 F10 103.7(3) . . ?
F11 C216 C213 113.0(3) . . ?
F11A C216 F10A 104.5(6) . . ?
F11A C216 C213 111.6(5) . . ?
F12 C216 F10 106.4(3) . . ?
F12 C216 F11 107.1(4) . . ?
F12 C216 C213 113.7(3) . . ?
F12A C216 F10A 106.9(6) . . ?
F12A C216 F11A 106.9(6) . . ?
F12A C216 C213 114.6(6) . . ?
C218 C217 B200 121.2(3) . . ?
C222 C217 C218 116.1(3) . . ?
C222 C217 B200 122.3(3) . . ?
C217 C218 H218 119.0 . . ?
C219 C218 C217 122.1(3) . . ?
C219 C218 H218 119.0 . . ?
C218 C219 C220 120.9(3) . . ?
C218 C219 C223 119.3(3) . . ?
C220 C219 C223 119.8(3) . . ?
C219 C220 H220 120.8 . . ?
C221 C220 C219 118.4(3) . . ?
C221 C220 H220 120.8 . . ?
C220 C221 C222 120.5(3) . . ?
C220 C221 C224 121.2(3) . . ?
C222 C221 C224 118.4(3) . . ?
C217 C222 C221 122.1(3) . . ?
C217 C222 H222 118.9 . . ?
C221 C222 H222 118.9 . . ?
F13 C223 F14 105.6(4) . . ?
F13 C223 F15 104.4(4) . . ?
F13 C223 C219 113.8(3) . . ?
F14 C223 F15 105.1(4) . . ?
F14 C223 C219 113.3(3) . . ?
F15 C223 C219 113.6(4) . . ?
F16 C224 F17 105.7(3) . . ?
F16 C224 C221 112.7(3) . . ?
F17 C224 C221 112.9(3) . . ?
F18 C224 F16 106.1(3) . . ?
F18 C224 F17 105.8(3) . . ?
F18 C224 C221 113.1(3) . . ?
C226 C225 B200 123.3(3) . . ?
C230 C225 C226 115.5(3) . . ?
C230 C225 B200 120.7(3) . . ?
C225 C226 H226 118.8 . . ?
C227 C226 C225 122.3(3) . . ?
C227 C226 H226 118.8 . . ?
C226 C227 C231 121.0(3) . . ?
C228 C227 C226 120.5(3) . . ?
C228 C227 C231 118.5(3) . . ?
C227 C228 H228 120.7 . . ?
C227 C228 C229 118.6(3) . . ?
C229 C228 H228 120.7 . . ?
C228 C229 C232 118.7(4) . . ?
C230 C229 C228 119.9(3) . . ?
C230 C229 C232 121.3(4) . . ?
C225 C230 H230 118.5 . . ?
C229 C230 C225 123.1(3) . . ?
C229 C230 H230 118.5 . . ?
F19 C231 C227 113.6(4) . . ?
F19A C231 C227 111.7(4) . . ?
F20 C231 F19 103.5(5) . . ?
F20 C231 C227 112.3(5) . . ?
F20A C231 F19A 104.1(4) . . ?
F20A C231 C227 113.7(3) . . ?
F21 C231 F19 105.6(5) . . ?
F21 C231 F20 105.8(5) . . ?
F21 C231 C227 115.0(5) . . ?
F21A C231 F19A 104.7(4) . . ?
F21A C231 F20A 108.1(4) . . ?
F21A C231 C227 113.8(4) . . ?
F22 C232 F23 104.9(4) . . ?
F22 C232 C229 112.0(4) . . ?
F23 C232 C229 112.2(4) . . ?
F24 C232 F22 109.1(4) . . ?
F24 C232 F23 103.8(5) . . ?
F24 C232 C229 114.2(4) . . ?
F4A C308 F5A 106.5(6) . . ?
F4A C308 F6A 105.9(5) . . ?
F4A C308 C205 114.6(5) . . ?
F5A C308 C205 111.3(5) . . ?
F6A C308 F5A 106.2(6) . . ?
F6A C308 C205 111.8(5) . . ?
C201 B200 C209 103.0(2) . . ?
C217 B200 C201 112.4(3) . . ?
C217 B200 C209 113.0(3) . . ?
C225 B200 C201 113.5(3) . . ?
C225 B200 C209 111.8(3) . . ?
C225 B200 C217 103.6(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
Ir1 P31 C32 C33 7.5(4) . . . . ?
Ir1 P31 C32 C37 -174.1(3) . . . . ?
Ir1 P31 C38 C39 52.1(3) . . . . ?
Ir1 P31 C38 C43 -128.1(3) . . . . ?
Ir1 P31 C44 C45 76.9(3) . . . . ?
Ir1 P31 C44 C49 -93.3(3) . . . . ?
Ir1 P51 C52 C53 13.2(3) . . . . ?
Ir1 P51 C52 C57 -168.2(2) . . . . ?
Ir1 P51 C58 C59 52.6(3) . . . . ?
Ir1 P51 C58 C63 -127.7(3) . . . . ?
Ir1 P51 C64 C65 60.6(3) . . . . ?
Ir1 P51 C64 C69 -115.8(3) . . . . ?
Ir1 N2 C3 C4 -171.4(2) . . . . ?
Ir1 N2 C7 C6 172.3(2) . . . . ?
Ir1 N2 C7 C8 -6.7(3) . . . . ?
Ir1 N13 C8 C7 2.4(3) . . . . ?
Ir1 N13 C8 C9 -179.1(3) . . . . ?
Ir1 N13 C12 C11 179.7(3) . . . . ?
P31 C32 C33 C34 179.4(3) . . . . ?
P31 C32 C37 C36 -179.0(4) . . . . ?
P31 C38 C39 C40 -177.4(3) . . . . ?
P31 C38 C43 C42 177.1(3) . . . . ?
P31 C44 C45 C46 -172.6(3) . . . . ?
P31 C44 C49 C48 171.9(4) . . . . ?
P51 C52 C53 C54 178.3(3) . . . . ?
P51 C52 C57 C56 -177.8(3) . . . . ?
P51 C58 C59 C60 179.7(3) . . . . ?
P51 C58 C63 C62 179.6(3) . . . . ?
P51 C64 C65 C66 -177.2(3) . . . . ?
P51 C64 C69 C68 177.1(3) . . . . ?
N2 C3 C4 C5 0.3(5) . . . . ?
N2 C7 C8 N13 2.9(4) . . . . ?
N2 C7 C8 C9 -175.5(3) . . . . ?
N13 C8 C9 C10 -0.9(6) . . . . ?
C3 N2 C7 C6 -0.3(4) . . . . ?
C3 N2 C7 C8 -179.4(3) . . . . ?
C3 C4 C5 C6 -1.0(5) . . . . ?
C4 C5 C6 C7 1.0(5) . . . . ?
C5 C6 C7 N2 -0.3(5) . . . . ?
C5 C6 C7 C8 178.6(3) . . . . ?
C6 C7 C8 N13 -176.1(3) . . . . ?
C6 C7 C8 C9 5.5(5) . . . . ?
C7 N2 C3 C4 0.4(5) . . . . ?
C7 C8 C9 C10 177.5(3) . . . . ?
C8 N13 C12 C11 -0.3(5) . . . . ?
C8 C9 C10 C11 0.3(6) . . . . ?
C9 C10 C11 C12 0.2(6) . . . . ?
C10 C11 C12 N13 -0.2(6) . . . . ?
C12 N13 C8 C7 -177.6(3) . . . . ?
C12 N13 C8 C9 0.9(5) . . . . ?
C32 P31 C38 C39 -74.4(3) . . . . ?
C32 P31 C38 C43 105.4(3) . . . . ?
C32 P31 C44 C45 -156.1(3) . . . . ?
C32 P31 C44 C49 33.7(4) . . . . ?
C32 C33 C34 C35 -0.4(7) . . . . ?
C33 C32 C37 C36 -0.6(6) . . . . ?
C33 C34 C35 C36 -0.7(8) . . . . ?
C34 C35 C36 C37 1.1(8) . . . . ?
C35 C36 C37 C32 -0.5(7) . . . . ?
C37 C32 C33 C34 1.0(6) . . . . ?
C38 P31 C32 C33 132.1(3) . . . . ?
C38 P31 C32 C37 -49.5(4) . . . . ?
C38 P31 C44 C45 -49.4(3) . . . . ?
C38 P31 C44 C49 140.4(3) . . . . ?
C38 C39 C40 C41 0.5(6) . . . . ?
C39 C38 C43 C42 -3.2(6) . . . . ?
C39 C40 C41 C42 -3.5(7) . . . . ?
C40 C41 C42 C43 3.2(7) . . . . ?
C41 C42 C43 C38 0.2(7) . . . . ?
C43 C38 C39 C40 2.8(6) . . . . ?
C44 P31 C32 C33 -116.5(3) . . . . ?
C44 P31 C32 C37 61.8(4) . . . . ?
C44 P31 C38 C39 177.5(3) . . . . ?
C44 P31 C38 C43 -2.7(4) . . . . ?
C44 C45 C46 C47 1.4(7) . . . . ?
C45 C44 C49 C48 1.5(7) . . . . ?
C45 C46 C47 C48 0.5(8) . . . . ?
C46 C47 C48 C49 -1.4(9) . . . . ?
C47 C48 C49 C44 0.4(8) . . . . ?
C49 C44 C45 C46 -2.3(6) . . . . ?
C52 P51 C58 C59 -73.1(3) . . . . ?
C52 P51 C58 C63 106.6(3) . . . . ?
C52 P51 C64 C65 -171.5(2) . . . . ?
C52 P51 C64 C69 12.1(3) . . . . ?
C52 C53 C54 C55 -0.3(5) . . . . ?
C53 C52 C57 C56 0.9(5) . . . . ?
C53 C54 C55 C56 0.5(6) . . . . ?
C54 C55 C56 C57 0.0(6) . . . . ?
C55 C56 C57 C52 -0.7(6) . . . . ?
C57 C52 C53 C54 -0.4(5) . . . . ?
C58 P51 C52 C53 138.0(3) . . . . ?
C58 P51 C52 C57 -43.4(3) . . . . ?
C58 P51 C64 C65 -66.6(3) . . . . ?
C58 P51 C64 C69 117.0(3) . . . . ?
C58 C59 C60 C61 0.8(6) . . . . ?
C59 C58 C63 C62 -0.7(5) . . . . ?
C59 C60 C61 C62 -0.8(6) . . . . ?
C60 C61 C62 C63 0.0(7) . . . . ?
C61 C62 C63 C58 0.7(6) . . . . ?
C63 C58 C59 C60 0.0(5) . . . . ?
C64 P51 C52 C53 -113.9(3) . . . . ?
C64 P51 C52 C57 64.7(3) . . . . ?
C64 P51 C58 C59 179.8(2) . . . . ?
C64 P51 C58 C63 -0.6(3) . . . . ?
C64 C65 C66 C67 0.6(5) . . . . ?
C65 C64 C69 C68 0.7(5) . . . . ?
C65 C66 C67 C68 -0.7(6) . . . . ?
C66 C67 C68 C69 0.8(6) . . . . ?
C67 C68 C69 C64 -0.8(6) . . . . ?
C69 C64 C65 C66 -0.6(5) . . . . ?
C201 C202 C203 C204 -1.5(5) . . . . ?
C201 C202 C203 C207 177.3(3) . . . . ?
C202 C201 C206 C205 -0.3(4) . . . . ?
C202 C201 B200 C209 83.7(3) . . . . ?
C202 C201 B200 C217 -38.1(4) . . . . ?
C202 C201 B200 C225 -155.3(3) . . . . ?
C202 C203 C204 C205 1.7(5) . . . . ?
C202 C203 C207 F1 -55.4(4) . . . . ?
C202 C203 C207 F2 62.4(4) . . . . ?
C202 C203 C207 F3 -177.1(3) . . . . ?
C203 C204 C205 C206 -1.3(5) . . . . ?
C203 C204 C205 C208 170.1(4) . . . . ?
C203 C204 C205 C308 -170.2(4) . . . . ?
C204 C203 C207 F1 123.4(3) . . . . ?
C204 C203 C207 F2 -118.9(4) . . . . ?
C204 C203 C207 F3 1.7(5) . . . . ?
C204 C205 C206 C201 0.7(5) . . . . ?
C204 C205 C208 F4 -39.8(6) . . . . ?
C204 C205 C208 F5 78.7(5) . . . . ?
C204 C205 C208 F6 -161.2(5) . . . . ?
C204 C205 C308 F4A 101.7(6) . . . . ?
C204 C205 C308 F5A -137.4(6) . . . . ?
C204 C205 C308 F6A -18.9(7) . . . . ?
C206 C201 C202 C203 0.8(4) . . . . ?
C206 C201 B200 C209 -88.6(3) . . . . ?
C206 C201 B200 C217 149.6(3) . . . . ?
C206 C201 B200 C225 32.4(4) . . . . ?
C206 C205 C208 F4 131.7(5) . . . . ?
C206 C205 C208 F5 -109.8(5) . . . . ?
C206 C205 C208 F6 10.3(7) . . . . ?
C206 C205 C308 F4A -67.8(6) . . . . ?
C206 C205 C308 F5A 53.1(7) . . . . ?
C206 C205 C308 F6A 171.7(5) . . . . ?
C207 C203 C204 C205 -177.0(3) . . . . ?
C208 C205 C206 C201 -170.5(4) . . . . ?
C209 C210 C211 C212 0.2(5) . . . . ?
C209 C210 C211 C215 -178.5(3) . . . . ?
C210 C209 C214 C213 -1.0(4) . . . . ?
C210 C209 B200 C201 -84.7(3) . . . . ?
C210 C209 B200 C217 36.7(4) . . . . ?
C210 C209 B200 C225 153.1(3) . . . . ?
C210 C211 C212 C213 -1.4(5) . . . . ?
C210 C211 C215 F7 -30.1(5) . . . . ?
C210 C211 C215 F7A 154.6(12) . . . . ?
C210 C211 C215 F8 89.4(5) . . . . ?
C210 C211 C215 F8A -86.8(12) . . . . ?
C210 C211 C215 F9 -151.7(4) . . . . ?
C210 C211 C215 F9A 33.1(12) . . . . ?
C211 C212 C213 C214 1.3(5) . . . . ?
C211 C212 C213 C216 -179.7(3) . . . . ?
C212 C211 C215 F7 151.2(4) . . . . ?
C212 C211 C215 F7A -24.1(12) . . . . ?
C212 C211 C215 F8 -89.3(5) . . . . ?
C212 C211 C215 F8A 94.5(12) . . . . ?
C212 C211 C215 F9 29.5(5) . . . . ?
C212 C211 C215 F9A -145.6(12) . . . . ?
C212 C213 C214 C209 -0.2(5) . . . . ?
C212 C213 C216 F10 22.3(5) . . . . ?
C212 C213 C216 F10A -140.6(12) . . . . ?
C212 C213 C216 F11 -94.5(5) . . . . ?
C212 C213 C216 F11A 102.8(11) . . . . ?
C212 C213 C216 F12 143.1(5) . . . . ?
C212 C213 C216 F12A -18.8(12) . . . . ?
C214 C209 C210 C211 1.0(4) . . . . ?
C214 C209 B200 C201 89.0(3) . . . . ?
C214 C209 B200 C217 -149.6(3) . . . . ?
C214 C209 B200 C225 -33.2(4) . . . . ?
C214 C213 C216 F10 -158.7(4) . . . . ?
C214 C213 C216 F10A 38.3(12) . . . . ?
C214 C213 C216 F11 84.5(5) . . . . ?
C214 C213 C216 F11A -78.2(11) . . . . ?
C214 C213 C216 F12 -37.9(5) . . . . ?
C214 C213 C216 F12A 160.1(12) . . . . ?
C215 C211 C212 C213 177.3(3) . . . . ?
C216 C213 C214 C209 -179.1(3) . . . . ?
C217 C218 C219 C220 1.0(5) . . . . ?
C217 C218 C219 C223 -179.7(3) . . . . ?
C218 C217 C222 C221 0.6(5) . . . . ?
C218 C217 B200 C201 -36.6(4) . . . . ?
C218 C217 B200 C209 -152.5(3) . . . . ?
C218 C217 B200 C225 86.4(3) . . . . ?
C218 C219 C220 C221 0.2(5) . . . . ?
C218 C219 C223 F13 50.6(5) . . . . ?
C218 C219 C223 F14 -70.1(5) . . . . ?
C218 C219 C223 F15 169.9(4) . . . . ?
C219 C220 C221 C222 -0.9(5) . . . . ?
C219 C220 C221 C224 179.0(3) . . . . ?
C220 C219 C223 F13 -130.1(4) . . . . ?
C220 C219 C223 F14 109.2(5) . . . . ?
C220 C219 C223 F15 -10.7(5) . . . . ?
C220 C221 C222 C217 0.5(5) . . . . ?
C220 C221 C224 F16 -9.9(4) . . . . ?
C220 C221 C224 F17 109.7(4) . . . . ?
C220 C221 C224 F18 -130.2(3) . . . . ?
C222 C217 C218 C219 -1.3(5) . . . . ?
C222 C217 B200 C201 151.3(3) . . . . ?
C222 C217 B200 C209 35.3(4) . . . . ?
C222 C217 B200 C225 -85.8(3) . . . . ?
C222 C221 C224 F16 169.9(3) . . . . ?
C222 C221 C224 F17 -70.5(4) . . . . ?
C222 C221 C224 F18 49.6(4) . . . . ?
C223 C219 C220 C221 -179.2(3) . . . . ?
C224 C221 C222 C217 -179.4(3) . . . . ?
C225 C226 C227 C228 -0.7(5) . . . . ?
C225 C226 C227 C231 -179.1(3) . . . . ?
C226 C225 C230 C229 -1.3(4) . . . . ?
C226 C225 B200 C201 33.3(4) . . . . ?
C226 C225 B200 C209 149.2(3) . . . . ?
C226 C225 B200 C217 -88.9(3) . . . . ?
C226 C227 C228 C229 -0.1(5) . . . . ?
C226 C227 C231 F19 -7.7(10) . . . . ?
C226 C227 C231 F19A -163.1(5) . . . . ?
C226 C227 C231 F20 109.4(8) . . . . ?
C226 C227 C231 F20A -45.6(6) . . . . ?
C226 C227 C231 F21 -129.5(9) . . . . ?
C226 C227 C231 F21A 78.7(7) . . . . ?
C227 C228 C229 C230 0.2(5) . . . . ?
C227 C228 C229 C232 179.2(3) . . . . ?
C228 C227 C231 F19 173.9(10) . . . . ?
C228 C227 C231 F19A 18.5(6) . . . . ?
C228 C227 C231 F20 -69.0(8) . . . . ?
C228 C227 C231 F20A 136.0(5) . . . . ?
C228 C227 C231 F21 52.1(10) . . . . ?
C228 C227 C231 F21A -99.7(7) . . . . ?
C228 C229 C230 C225 0.6(5) . . . . ?
C228 C229 C232 F22 55.1(5) . . . . ?
C228 C229 C232 F23 -62.5(5) . . . . ?
C228 C229 C232 F24 179.7(4) . . . . ?
C230 C225 C226 C227 1.4(4) . . . . ?
C230 C225 B200 C201 -154.5(3) . . . . ?
C230 C225 B200 C209 -38.6(4) . . . . ?
C230 C225 B200 C217 83.3(3) . . . . ?
C230 C229 C232 F22 -125.9(4) . . . . ?
C230 C229 C232 F23 116.5(5) . . . . ?
C230 C229 C232 F24 -1.3(6) . . . . ?
C231 C227 C228 C229 178.3(3) . . . . ?
C232 C229 C230 C225 -178.4(3) . . . . ?
C308 C205 C206 C201 169.9(4) . . . . ?
B200 C201 C202 C203 -172.1(3) . . . . ?
B200 C201 C206 C205 172.4(3) . . . . ?
B200 C209 C210 C211 175.0(3) . . . . ?
B200 C209 C214 C213 -175.1(3) . . . . ?
B200 C217 C218 C219 -173.9(3) . . . . ?
B200 C217 C222 C221 173.1(3) . . . . ?
B200 C225 C226 C227 173.9(3) . . . . ?
B200 C225 C230 C229 -174.1(3) . . . . ?

_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 -0.038 0.236 0.622 64.0 0.0 ?
2 -0.038 0.264 0.122 64.0 0.0 ?
3 0.038 0.736 0.878 64.0 0.0 ?
4 0.038 0.764 0.378 64.0 0.0 ?
5 0.176 0.583 0.812 7.2 0.0 ?
6 0.176 0.917 0.312 7.2 0.0 ?
7 0.336 0.265 0.894 162.0 37.2 ?
8 0.336 0.235 0.394 162.0 37.2 ?
9 0.664 0.735 0.106 162.0 38.8 ?
10 0.664 0.765 0.606 162.0 38.8 ?
11 0.824 0.083 0.688 7.2 0.0 ?
12 0.824 0.417 0.188 7.2 0.0 ?

_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 2.123
_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_0228abc16s
_database_code_depnum_ccdc_archive 'CCDC 1563161'
_audit_update_record             
;
2017-07-19 deposited with the CCDC.
2017-08-15 downloaded from the CCDC.
;

#====================================================================
# [(bipy)Ir(PPh3)2H2][BArF4].0.5hexane (Z' = 2)
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT094_0228abc16s          
; 
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.17 Report
RESPONSE: 
The solution contains one large Fourier peak 0.81 A from Ir1 (2.62 eA-3) that
is attributed to Fourier truncation errors. If this peak is excluded the
max/min residual density is 1.39/-1.21. 
;

_vrf_PLAT301_0228abc16s          
; 
PROBLEM: Main Residue  Disorder ..............(Resd  1)..         26 % Note
PROBLEM: Main Residue  Disorder ..............(Resd  2)..         26 % Note
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2017-04-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C46 H40 Ir N2 P2, C32 H12 B F24, 0.5(C6 H14)'
_chemical_formula_sum            'C81 H59 B F24 Ir N2 P2'
_chemical_formula_weight         1781.25
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   17.3484(2)
_cell_length_b                   17.38548(19)
_cell_length_c                   29.3494(3)
_cell_angle_alpha                81.8139(9)
_cell_angle_beta                 77.5130(10)
_cell_angle_gamma                62.9306(12)
_cell_volume                     7686.08(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    69319
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.1420
_cell_measurement_theta_min      3.4310
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    1.882
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             3548
_exptl_crystal_recrystallization_method 
'Crystals grown from CH2Cl2-hexane at 293 K'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            194317
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        27.103
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         3.044
_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   -103.00  10.00   1.00   22.50    --  -23.90 -77.00-120.00  113
  2  ω   -112.00 -55.00   1.00   22.50    --  -23.90 178.00-120.00   57
  3  ω   -114.00 -57.00   1.00   22.50    --  -23.90-178.00 -30.00   57
  4  ω    -51.00  52.00   1.00   22.50    --   25.30 -37.00 -60.00  103
  5  ω     -8.00 104.00   1.00   22.50    --   25.30  77.00-180.00  112
  6  ω     -1.00 101.00   1.00   22.50    --   25.30  37.00 -90.00  102
  7  ω     -1.00 101.00   1.00   22.50    --   25.30  37.00 120.00  102
  8  ω    -98.00   6.00   1.00   22.50    --  -23.90 -57.00 -30.00  104
  9  ω   -112.00 -55.00   1.00   22.50    --  -23.90 178.00 120.00   57
 10  ω    -20.00  31.00   1.00   22.50    --   25.30 -99.00 -90.00   51
 11  ω    -20.00  67.00   1.00   22.50    --   25.30 -99.00 120.00   87
 12  ω     -1.00 101.00   1.00   22.50    --   25.30  37.00   0.00  102
 13  ω    -51.00  52.00   1.00   22.50    --   25.30 -37.00 150.00  103
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'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      -0.0432895000
_diffrn_orient_matrix_UB_12      0.0059361000
_diffrn_orient_matrix_UB_13      0.0099461000
_diffrn_orient_matrix_UB_21      -0.0139515000
_diffrn_orient_matrix_UB_22      0.0452143000
_diffrn_orient_matrix_UB_23      -0.0000652000
_diffrn_orient_matrix_UB_31      -0.0101841000
_diffrn_orient_matrix_UB_32      0.0050054000
_diffrn_orient_matrix_UB_33      -0.0227014000
_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                29294
_reflns_number_total             33868
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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         2.619
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2275
_refine_ls_number_reflns         33868
_refine_ls_number_restraints     1299
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.181
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0274P)²+13.6924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0783
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All Ir(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C416-F310 \\sim C416-F311 \\sim C416-F312 \\sim C416-F410 \\sim C416-F411
\\sim C416-F412
 with sigma of 0.01
 F310-F311 \\sim F311-F312 \\sim F312-F310 \\sim F410-F411 \\sim F411-F412
\\sim F412-F410
 with sigma of 0.01
 C413-F310 \\sim C413-F311 \\sim C413-F312 \\sim C413-F410 \\sim C413-F411
\\sim C413-F412
 with sigma of 0.01
 C424-F316 \\sim C424-F317 \\sim C424-F318 \\sim C424-F416 \\sim C424-F417
\\sim C424-F418
 with sigma of 0.01
 F316-F317 \\sim F317-F318 \\sim F318-F316 \\sim F416-F417 \\sim F417-F418
\\sim F418-F416
 with sigma of 0.01
 C421-F316 \\sim C421-F317 \\sim C421-F318 \\sim C421-F416 \\sim C421-F417
\\sim C421-F418
 with sigma of 0.01
 C431-F319 \\sim C431-F320 \\sim C431-F321 \\sim C431-F419 \\sim C431-F420
\\sim C431-F421
 with sigma of 0.01
 F319-F320 \\sim F320-F321 \\sim F321-F319 \\sim F419-F420 \\sim F420-F421
\\sim F421-F419
 with sigma of 0.01
 C427-F319 \\sim C427-F320 \\sim C427-F321 \\sim C427-F419 \\sim C427-F420
\\sim C427-F421
 with sigma of 0.01
 C432-F322 \\sim C432-F323 \\sim C432-F324 \\sim C432-F422 \\sim C432-F423
\\sim C432-F424
 with sigma of 0.01
 F322-F323 \\sim F323-F324 \\sim F324-F322 \\sim F422-F423 \\sim F423-F424
\\sim F424-F422
 with sigma of 0.01
 C429-F322 \\sim C429-F323 \\sim C429-F324 \\sim C429-F422 \\sim C429-F423
\\sim C429-F424
 with sigma of 0.01
 C423-F313 \\sim C423-F314 \\sim C423-F315 \\sim C423-F413 \\sim C423-F414
\\sim C423-F415
 with sigma of 0.01
 F313-F314 \\sim F314-F315 \\sim F315-F313 \\sim F413-F414 \\sim F414-F415
\\sim F415-F413
 with sigma of 0.01
 C419-F313 \\sim C419-F314 \\sim C419-F315 \\sim C419-F413 \\sim C419-F414
\\sim C419-F415
 with sigma of 0.01
 C207-F101 \\sim C207-F102 \\sim C207-F103 \\sim C207-F201 \\sim C207-F202
\\sim C207-F203
 with sigma of 0.01
 F101-F102 \\sim F102-F103 \\sim F103-F101 \\sim F201-F202 \\sim F202-F203
\\sim F203-F201
 with sigma of 0.01
 C203-F101 \\sim C203-F102 \\sim C203-F103 \\sim C203-F201 \\sim C203-F202
\\sim C203-F203
 with sigma of 0.01
 C216-F110 \\sim C216-F111 \\sim C216-F112 \\sim C216-F210 \\sim C216-F211
\\sim C216-F212
 with sigma of 0.01
 F110-F111 \\sim F111-F112 \\sim F112-F110 \\sim F210-F211 \\sim F211-F212
\\sim F212-F210
 with sigma of 0.01
 C213-F110 \\sim C213-F111 \\sim C213-F112 \\sim C213-F210 \\sim C213-F211
\\sim C213-F212
 with sigma of 0.01
 C224-F116 \\sim C224-F117 \\sim C224-F118 \\sim C224-F216 \\sim C224-F217
\\sim C224-F218
 with sigma of 0.01
 F116-F117 \\sim F117-F118 \\sim F118-F116 \\sim F216-F217 \\sim F217-F218
\\sim F218-F216
 with sigma of 0.01
 C221-F116 \\sim C221-F117 \\sim C221-F118 \\sim C221-F216 \\sim C221-F217
\\sim C221-F218
 with sigma of 0.01
 C231-F119 \\sim C231-F120 \\sim C231-F121 \\sim C231-F219 \\sim C231-F220
\\sim C231-F221
 with sigma of 0.01
 F119-F120 \\sim F120-F121 \\sim F121-F119 \\sim F219-F220 \\sim F220-F221
\\sim F221-F219
 with sigma of 0.01
 C227-F119 \\sim C227-F120 \\sim C227-F121 \\sim C227-F219 \\sim C227-F220
\\sim C227-F221
 with sigma of 0.01
 C232-F122 \\sim C232-F123 \\sim C232-F124 \\sim C232-F222 \\sim C232-F223
\\sim C232-F224
 with sigma of 0.01
 F122-F123 \\sim F123-F124 \\sim F124-F122 \\sim F222-F223 \\sim F223-F224
\\sim F224-F222
 with sigma of 0.01
 C229-F122 \\sim C229-F123 \\sim C229-F124 \\sim C229-F222 \\sim C229-F223
\\sim C229-F224
 with sigma of 0.01
 Ir11-H11A \\sim Ir11-H11B \\sim Ir1-H1B \\sim Ir1-H1A
 with sigma of 0.01
 C92-C91 \\sim C91-C90 \\sim C90-C90_$1 \\sim C95-C94 \\sim C94-C93 \\sim
C93-C93_$2
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F301 \\sim F302 \\sim F303 \\sim F304 \\sim F305 \\sim F306 \\sim F307 \\sim
F308 \\sim F309 \\sim F310 \\sim F311 \\sim F312 \\sim F313 \\sim F314 \\sim
F315 \\sim F316 \\sim F317 \\sim F318 \\sim F319 \\sim F320 \\sim F321 \\sim
F322 \\sim F323 \\sim F324 \\sim F410 \\sim F411 \\sim F412 \\sim F413 \\sim
F414 \\sim F415 \\sim F416 \\sim F417 \\sim F418 \\sim F419 \\sim F420 \\sim
F421 \\sim F422 \\sim F423 \\sim F424 \\sim F101 \\sim F102 \\sim F103 \\sim
F104 \\sim F105 \\sim F106 \\sim F107 \\sim F108 \\sim F109 \\sim F110 \\sim
F111 \\sim F112 \\sim F113 \\sim F114 \\sim F115 \\sim F116 \\sim F117 \\sim
F118 \\sim F119 \\sim F120 \\sim F121 \\sim F122 \\sim F123 \\sim F124 \\sim
F201 \\sim F202 \\sim F203 \\sim F210 \\sim F211 \\sim F212 \\sim F216 \\sim
F217 \\sim F218 \\sim F219 \\sim F220 \\sim F221 \\sim F222 \\sim F223 \\sim
F224: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F301) \\sim Ueq, Uanis(F302) \\sim Ueq, Uanis(F303) \\sim Ueq,
Uanis(F304) \\sim Ueq, Uanis(F305) \\sim Ueq, Uanis(F306) \\sim Ueq,
Uanis(F307) \\sim Ueq, Uanis(F308) \\sim Ueq, Uanis(F309) \\sim Ueq,
Uanis(F310) \\sim Ueq, Uanis(F311) \\sim Ueq, Uanis(F312) \\sim Ueq,
Uanis(F313) \\sim Ueq, Uanis(F314) \\sim Ueq, Uanis(F315) \\sim Ueq,
Uanis(F316) \\sim Ueq, Uanis(F317) \\sim Ueq, Uanis(F318) \\sim Ueq,
Uanis(F319) \\sim Ueq, Uanis(F320) \\sim Ueq, Uanis(F321) \\sim Ueq,
Uanis(F322) \\sim Ueq, Uanis(F323) \\sim Ueq, Uanis(F324) \\sim Ueq,
Uanis(F410) \\sim Ueq, Uanis(F411) \\sim Ueq, Uanis(F412) \\sim Ueq,
Uanis(F413) \\sim Ueq, Uanis(F414) \\sim Ueq, Uanis(F415) \\sim Ueq,
Uanis(F416) \\sim Ueq, Uanis(F417) \\sim Ueq, Uanis(F418) \\sim Ueq,
Uanis(F419) \\sim Ueq, Uanis(F420) \\sim Ueq, Uanis(F421) \\sim Ueq,
Uanis(F422) \\sim Ueq, Uanis(F423) \\sim Ueq, Uanis(F424) \\sim Ueq,
Uanis(F101) \\sim Ueq, Uanis(F102) \\sim Ueq, Uanis(F103) \\sim Ueq,
Uanis(F104) \\sim Ueq, Uanis(F105) \\sim Ueq, Uanis(F106) \\sim Ueq,
Uanis(F107) \\sim Ueq, Uanis(F108) \\sim Ueq, Uanis(F109) \\sim Ueq,
Uanis(F110) \\sim Ueq, Uanis(F111) \\sim Ueq, Uanis(F112) \\sim Ueq,
Uanis(F113) \\sim Ueq, Uanis(F114) \\sim Ueq, Uanis(F115) \\sim Ueq,
Uanis(F116) \\sim Ueq, Uanis(F117) \\sim Ueq, Uanis(F118) \\sim Ueq,
Uanis(F119) \\sim Ueq, Uanis(F120) \\sim Ueq, Uanis(F121) \\sim Ueq,
Uanis(F122) \\sim Ueq, Uanis(F123) \\sim Ueq, Uanis(F124) \\sim Ueq,
Uanis(F201) \\sim Ueq, Uanis(F202) \\sim Ueq, Uanis(F203) \\sim Ueq,
Uanis(F210) \\sim Ueq, Uanis(F211) \\sim Ueq, Uanis(F212) \\sim Ueq,
Uanis(F216) \\sim Ueq, Uanis(F217) \\sim Ueq, Uanis(F218) \\sim Ueq,
Uanis(F219) \\sim Ueq, Uanis(F220) \\sim Ueq, Uanis(F221) \\sim Ueq,
Uanis(F222) \\sim Ueq, Uanis(F223) \\sim Ueq, Uanis(F224) \\sim Ueq: with sigma
of 0.007 and sigma for terminal atoms of 0.014
Uanis(F112) = Uanis(F212)
Uanis(F110) = Uanis(F210)
Uanis(F111) = Uanis(F211)
4. Others
 Sof(F422)=Sof(F423)=Sof(F424)=1-FVAR(1)
 Sof(F322)=Sof(F323)=Sof(F324)=FVAR(1)
 Sof(F419)=Sof(F420)=Sof(F421)=1-FVAR(2)
 Sof(F319)=Sof(F320)=Sof(F321)=FVAR(2)
 Sof(F410)=Sof(F411)=Sof(F412)=1-FVAR(3)
 Sof(F310)=Sof(F311)=Sof(F312)=FVAR(3)
 Sof(F416)=Sof(F417)=Sof(F418)=1-FVAR(4)
 Sof(F316)=Sof(F317)=Sof(F318)=FVAR(4)
 Sof(F413)=Sof(F414)=Sof(F415)=1-FVAR(5)
 Sof(F313)=Sof(F314)=Sof(F315)=FVAR(5)
 Sof(F201)=Sof(F202)=Sof(F203)=1-FVAR(6)
 Sof(F101)=Sof(F102)=Sof(F103)=FVAR(6)
 Sof(F210)=Sof(F211)=Sof(F212)=1-FVAR(7)
 Sof(F110)=Sof(F111)=Sof(F112)=FVAR(7)
 Sof(F219)=Sof(F220)=Sof(F221)=1-FVAR(8)
 Sof(F119)=Sof(F120)=Sof(F121)=FVAR(8)
 Sof(F222)=Sof(F223)=Sof(F224)=1-FVAR(9)
 Sof(F122)=Sof(F123)=Sof(F124)=FVAR(9)
 Sof(F216)=Sof(F217)=Sof(F218)=1-FVAR(10)
 Sof(F116)=Sof(F117)=Sof(F118)=FVAR(10)
5.a Secondary CH2 refined with riding coordinates:
 C90(H90A,H90B), C91(H91A,H91B), C93(H93A,H93B), C94(H94A,H94B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41),
  C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49),
 C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C59(H59), C60(H60), C61(H61),
  C62(H62), C63(H63), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69),
 C103(H103), C104(H104), C105(H105), C106(H106), C109(H109), C110(H110),
 C111(H111), C112(H112), C133(H133), C134(H134), C135(H135), C136(H136),
 C137(H137), C139(H139), C140(H140), C141(H141), C142(H142), C143(H143),
 C145(H145), C146(H146), C147(H147), C148(H148), C149(H149), C153(H153),
 C154(H154), C155(H155), C156(H156), C157(H157), C159(H159), C160(H160),
 C161(H161), C162(H162), C163(H163), C165(H165), C166(H166), C167(H167),
 C168(H168), C169(H169), C402(H402), C404(H404), C406(H406), C410(H410),
 C412(H412), C414(H414), C418(H418), C420(H420), C422(H422), C426(H426),
 C428(H428), C430(H430), 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:
 C92(H92A,H92B,H92C), C95(H95A,H95B,H95C)
;
_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 0.96800(2) 0.45996(2) 0.74419(2) 0.02129(3) Uani 1 1 d D . . . .
H1A H 0.8814(13) 0.5259(16) 0.7378(11) 0.026 Uiso 1 1 d DR . . . .
H1B H 0.995(2) 0.489(2) 0.6979(7) 0.026 Uiso 1 1 d DR . . . .
P31 P 0.94132(5) 0.37577(5) 0.70218(3) 0.02632(16) Uani 1 1 d . . . . .
P51 P 0.98458(5) 0.56780(5) 0.77203(2) 0.02015(14) Uani 1 1 d . . . . .
N2 N 1.09250(16) 0.36207(15) 0.75578(9) 0.0243(5) Uani 1 1 d . . . . .
N13 N 0.94012(17) 0.40339(16) 0.81206(9) 0.0264(5) Uani 1 1 d . . . . .
C3 C 1.1685(2) 0.3446(2) 0.72611(12) 0.0342(7) Uani 1 1 d . . . . .
H3 H 1.1672 0.3777 0.6973 0.041 Uiso 1 1 calc R . . . .
C4 C 1.2478(2) 0.2814(3) 0.73536(15) 0.0487(9) Uani 1 1 d . . . . .
H4 H 1.3000 0.2707 0.7133 0.058 Uiso 1 1 calc R . . . .
C5 C 1.2507(3) 0.2337(3) 0.77701(16) 0.0547(11) Uani 1 1 d . . . . .
H5 H 1.3052 0.1901 0.7843 0.066 Uiso 1 1 calc R . . . .
C6 C 1.1738(2) 0.2499(2) 0.80817(14) 0.0427(8) Uani 1 1 d . . . . .
H6 H 1.1747 0.2174 0.8371 0.051 Uiso 1 1 calc R . . . .
C7 C 1.0949(2) 0.31420(19) 0.79676(11) 0.0299(6) Uani 1 1 d . . . . .
C8 C 1.0095(2) 0.33544(19) 0.82712(11) 0.0279(6) Uani 1 1 d . . . . .
C9 C 0.9987(3) 0.2887(2) 0.86865(12) 0.0400(8) Uani 1 1 d . . . . .
H9 H 1.0479 0.2405 0.8785 0.048 Uiso 1 1 calc R . . . .
C10 C 0.9166(3) 0.3128(3) 0.89523(13) 0.0472(9) Uani 1 1 d . . . . .
H10 H 0.9081 0.2807 0.9233 0.057 Uiso 1 1 calc R . . . .
C11 C 0.8472(3) 0.3838(3) 0.88075(12) 0.0423(8) Uani 1 1 d . . . . .
H11 H 0.7901 0.4028 0.8992 0.051 Uiso 1 1 calc R . . . .
C12 C 0.8610(2) 0.4273(2) 0.83916(12) 0.0343(7) Uani 1 1 d . . . . .
H12 H 0.8124 0.4763 0.8293 0.041 Uiso 1 1 calc R . . . .
C32 C 1.0153(2) 0.3400(2) 0.64688(11) 0.0312(7) Uani 1 1 d . . . . .
C33 C 1.0715(3) 0.3768(2) 0.62546(12) 0.0404(8) Uani 1 1 d . . . . .
H33 H 1.0691 0.4244 0.6390 0.048 Uiso 1 1 calc R . . . .
C34 C 1.1308(3) 0.3454(3) 0.58476(13) 0.0521(10) Uani 1 1 d . . . . .
H34 H 1.1690 0.3709 0.5709 0.062 Uiso 1 1 calc R . . . .
C35 C 1.1339(3) 0.2768(3) 0.56465(14) 0.0580(11) Uani 1 1 d . . . . .
H35 H 1.1747 0.2546 0.5369 0.070 Uiso 1 1 calc R . . . .
C36 C 1.0779(3) 0.2404(3) 0.58472(14) 0.0556(11) Uani 1 1 d . . . . .
H36 H 1.0794 0.1939 0.5704 0.067 Uiso 1 1 calc R . . . .
C37 C 1.0195(3) 0.2710(2) 0.62551(12) 0.0425(8) Uani 1 1 d . . . . .
H37 H 0.9817 0.2449 0.6392 0.051 Uiso 1 1 calc R . . . .
C38 C 0.8310(2) 0.4303(2) 0.68767(13) 0.0364(8) Uani 1 1 d . . . . .
C39 C 0.7586(2) 0.4590(2) 0.72355(17) 0.0488(10) Uani 1 1 d . . . . .
H39 H 0.7673 0.4470 0.7551 0.059 Uiso 1 1 calc R . . . .
C40 C 0.6729(3) 0.5056(3) 0.7137(2) 0.0592(12) Uani 1 1 d . . . . .
H40 H 0.6239 0.5223 0.7384 0.071 Uiso 1 1 calc R . . . .
C41 C 0.6606(3) 0.5262(3) 0.6693(3) 0.0785(18) Uani 1 1 d . . . . .
H41 H 0.6028 0.5599 0.6627 0.094 Uiso 1 1 calc R . . . .
C42 C 0.7311(4) 0.4991(3) 0.6328(2) 0.0716(15) Uani 1 1 d . . . . .
H42 H 0.7213 0.5137 0.6014 0.086 Uiso 1 1 calc R . . . .
C43 C 0.8164(3) 0.4505(2) 0.64190(15) 0.0485(10) Uani 1 1 d . . . . .
H43 H 0.8644 0.4311 0.6168 0.058 Uiso 1 1 calc R . . . .
C44 C 0.9517(2) 0.27232(19) 0.73109(11) 0.0290(6) Uani 1 1 d . . . . .
C45 C 1.0353(2) 0.2107(2) 0.73721(12) 0.0371(8) Uani 1 1 d . . . . .
H45 H 1.0843 0.2228 0.7252 0.044 Uiso 1 1 calc R . . . .
C46 C 1.0482(3) 0.1319(2) 0.76059(14) 0.0487(10) Uani 1 1 d . . . . .
H46 H 1.1058 0.0904 0.7646 0.058 Uiso 1 1 calc R . . . .
C47 C 0.9777(3) 0.1136(3) 0.77800(15) 0.0551(11) Uani 1 1 d . . . . .
H47 H 0.9864 0.0595 0.7940 0.066 Uiso 1 1 calc R . . . .
C48 C 0.8955(3) 0.1734(3) 0.77209(15) 0.0565(11) Uani 1 1 d . . . . .
H48 H 0.8470 0.1606 0.7840 0.068 Uiso 1 1 calc R . . . .
C49 C 0.8814(3) 0.2529(2) 0.74886(13) 0.0422(8) Uani 1 1 d . . . . .
H49 H 0.8235 0.2940 0.7452 0.051 Uiso 1 1 calc R . . . .
C52 C 1.01584(18) 0.63813(17) 0.72700(10) 0.0224(6) Uani 1 1 d . . . . .
C53 C 0.9973(2) 0.64790(19) 0.68250(11) 0.0296(6) Uani 1 1 d . . . . .
H53 H 0.9669 0.6188 0.6752 0.036 Uiso 1 1 calc R . . . .
C54 C 1.0227(2) 0.6997(2) 0.64835(11) 0.0352(7) Uani 1 1 d . . . . .
H54 H 1.0098 0.7055 0.6178 0.042 Uiso 1 1 calc R . . . .
C55 C 1.0663(2) 0.7429(2) 0.65833(12) 0.0328(7) Uani 1 1 d . . . . .
H55 H 1.0848 0.7772 0.6346 0.039 Uiso 1 1 calc R . . . .
C56 C 1.0828(2) 0.7359(2) 0.70261(13) 0.0378(8) Uani 1 1 d . . . . .
H56 H 1.1115 0.7667 0.7099 0.045 Uiso 1 1 calc R . . . .
C57 C 1.0577(2) 0.6840(2) 0.73713(12) 0.0344(7) Uani 1 1 d . . . . .
H57 H 1.0692 0.6798 0.7678 0.041 Uiso 1 1 calc R . . . .
C58 C 1.0708(2) 0.5230(2) 0.80776(10) 0.0270(6) Uani 1 1 d . . . . .
C59 C 1.1579(2) 0.4988(2) 0.78741(13) 0.0394(8) Uani 1 1 d . . . . .
H59 H 1.1726 0.5116 0.7551 0.047 Uiso 1 1 calc R . . . .
C60 C 1.2237(3) 0.4559(3) 0.81413(15) 0.0533(10) Uani 1 1 d . . . . .
H60 H 1.2831 0.4406 0.8001 0.064 Uiso 1 1 calc R . . . .
C61 C 1.2036(3) 0.4352(3) 0.86080(16) 0.0622(12) Uani 1 1 d . . . . .
H61 H 1.2490 0.4057 0.8789 0.075 Uiso 1 1 calc R . . . .
C62 C 1.1176(3) 0.4575(3) 0.88101(15) 0.0608(12) Uani 1 1 d . . . . .
H62 H 1.1037 0.4429 0.9132 0.073 Uiso 1 1 calc R . . . .
C63 C 1.0508(2) 0.5013(3) 0.85477(12) 0.0424(8) Uani 1 1 d . . . . .
H63 H 0.9915 0.5164 0.8690 0.051 Uiso 1 1 calc R . . . .
C64 C 0.88909(19) 0.64442(19) 0.80943(10) 0.0265(6) Uani 1 1 d . . . . .
C65 C 0.8052(2) 0.6558(2) 0.80797(12) 0.0364(7) Uani 1 1 d . . . . .
H65 H 0.7974 0.6225 0.7879 0.044 Uiso 1 1 calc R . . . .
C66 C 0.7322(2) 0.7154(3) 0.83563(14) 0.0498(10) Uani 1 1 d . . . . .
H66 H 0.6751 0.7225 0.8343 0.060 Uiso 1 1 calc R . . . .
C67 C 0.7424(3) 0.7636(3) 0.86465(15) 0.0558(11) Uani 1 1 d . . . . .
H67 H 0.6925 0.8040 0.8837 0.067 Uiso 1 1 calc R . . . .
C68 C 0.8256(3) 0.7536(3) 0.86625(16) 0.0611(12) Uani 1 1 d . . . . .
H68 H 0.8328 0.7873 0.8863 0.073 Uiso 1 1 calc R . . . .
C69 C 0.8982(3) 0.6947(2) 0.83882(14) 0.0461(9) Uani 1 1 d . . . . .
H69 H 0.9551 0.6884 0.8401 0.055 Uiso 1 1 calc R . . . .
Ir11 Ir 0.53465(2) 1.01826(2) 0.75003(2) 0.01977(3) Uani 1 1 d D . . . .
H11A H 0.4414(12) 1.0611(18) 0.7677(10) 0.024 Uiso 1 1 d DR . . . .
H11B H 0.540(2) 0.9761(18) 0.7961(7) 0.024 Uiso 1 1 d DR . . . .
P131 P 0.50869(5) 0.91257(5) 0.72639(2) 0.02094(14) Uani 1 1 d . . . . .
P151 P 0.54921(5) 1.11308(5) 0.79105(3) 0.02152(14) Uani 1 1 d . . . . .
N102 N 0.66963(15) 0.96152(15) 0.72050(8) 0.0235(5) Uani 1 1 d . . . . .
N113 N 0.53766(16) 1.08379(15) 0.68246(8) 0.0246(5) Uani 1 1 d . . . . .
C103 C 0.7325(2) 0.89373(19) 0.73943(12) 0.0315(7) Uani 1 1 d . . . . .
H103 H 0.7166 0.8678 0.7683 0.038 Uiso 1 1 calc R . . . .
C104 C 0.8198(2) 0.8603(2) 0.71833(15) 0.0452(9) Uani 1 1 d . . . . .
H104 H 0.8631 0.8119 0.7324 0.054 Uiso 1 1 calc R . . . .
C105 C 0.8430(2) 0.8981(2) 0.67671(16) 0.0525(11) Uani 1 1 d . . . . .
H105 H 0.9027 0.8766 0.6619 0.063 Uiso 1 1 calc R . . . .
C106 C 0.7791(2) 0.9671(2) 0.65676(13) 0.0408(8) Uani 1 1 d . . . . .
H106 H 0.7942 0.9937 0.6279 0.049 Uiso 1 1 calc R . . . .
C107 C 0.69227(19) 0.99787(18) 0.67910(11) 0.0257(6) Uani 1 1 d . . . . .
C108 C 0.61941(19) 1.06846(18) 0.65884(10) 0.0244(6) Uani 1 1 d . . . . .
C109 C 0.6300(2) 1.1165(2) 0.61787(11) 0.0329(7) Uani 1 1 d . . . . .
H109 H 0.6874 1.1056 0.6017 0.039 Uiso 1 1 calc R . . . .
C110 C 0.5583(3) 1.1792(2) 0.60063(11) 0.0400(8) Uani 1 1 d . . . . .
H110 H 0.5654 1.2138 0.5734 0.048 Uiso 1 1 calc R . . . .
C111 C 0.4752(2) 1.1915(2) 0.62354(12) 0.0418(8) Uani 1 1 d . . . . .
H111 H 0.4243 1.2328 0.6117 0.050 Uiso 1 1 calc R . . . .
C112 C 0.4680(2) 1.1421(2) 0.66405(12) 0.0351(7) Uani 1 1 d . . . . .
H112 H 0.4110 1.1500 0.6796 0.042 Uiso 1 1 calc R . . . .
C132 C 0.4706(2) 0.84887(19) 0.77230(10) 0.0248(6) Uani 1 1 d . . . . .
C133 C 0.4848(2) 0.8416(2) 0.81749(10) 0.0315(7) Uani 1 1 d . . . . .
H133 H 0.5119 0.8732 0.8258 0.038 Uiso 1 1 calc R . . . .
C134 C 0.4599(3) 0.7886(2) 0.85096(11) 0.0388(8) Uani 1 1 d . . . . .
H134 H 0.4703 0.7838 0.8820 0.047 Uiso 1 1 calc R . . . .
C135 C 0.4202(2) 0.7430(2) 0.83954(11) 0.0346(7) Uani 1 1 d . . . . .
H135 H 0.4036 0.7064 0.8625 0.041 Uiso 1 1 calc R . . . .
C136 C 0.4047(3) 0.7505(3) 0.79492(12) 0.0456(9) Uani 1 1 d . . . . .
H136 H 0.3768 0.7194 0.7870 0.055 Uiso 1 1 calc R . . . .
C137 C 0.4297(3) 0.8032(3) 0.76123(12) 0.0426(9) Uani 1 1 d . . . . .
H137 H 0.4186 0.8081 0.7304 0.051 Uiso 1 1 calc R . . . .
C138 C 0.4256(2) 0.9514(2) 0.68879(10) 0.0266(6) Uani 1 1 d . . . . .
C139 C 0.3469(2) 1.0239(2) 0.70157(12) 0.0394(8) Uani 1 1 d . . . . .
H139 H 0.3381 1.0525 0.7288 0.047 Uiso 1 1 calc R . . . .
C140 C 0.2812(2) 1.0543(3) 0.67460(15) 0.0523(10) Uani 1 1 d . . . . .
H140 H 0.2280 1.1044 0.6832 0.063 Uiso 1 1 calc R . . . .
C141 C 0.2926(3) 1.0126(3) 0.63560(14) 0.0577(12) Uani 1 1 d . . . . .
H141 H 0.2479 1.0345 0.6169 0.069 Uiso 1 1 calc R . . . .
C142 C 0.3685(3) 0.9393(3) 0.62358(13) 0.0560(11) Uani 1 1 d . . . . .
H142 H 0.3754 0.9092 0.5973 0.067 Uiso 1 1 calc R . . . .
C143 C 0.4352(2) 0.9090(2) 0.64980(11) 0.0403(8) Uani 1 1 d . . . . .
H143 H 0.4880 0.8587 0.6410 0.048 Uiso 1 1 calc R . . . .
C144 C 0.60658(19) 0.83052(18) 0.69332(10) 0.0230(6) Uani 1 1 d . . . . .
C145 C 0.6430(2) 0.8542(2) 0.64982(10) 0.0293(6) Uani 1 1 d . . . . .
H145 H 0.6138 0.9110 0.6367 0.035 Uiso 1 1 calc R . . . .
C146 C 0.7212(2) 0.7961(2) 0.62551(12) 0.0380(8) Uani 1 1 d . . . . .
H146 H 0.7452 0.8130 0.5958 0.046 Uiso 1 1 calc R . . . .
C147 C 0.7647(2) 0.7132(2) 0.64443(13) 0.0405(8) Uani 1 1 d . . . . .
H147 H 0.8185 0.6732 0.6278 0.049 Uiso 1 1 calc R . . . .
C148 C 0.7292(2) 0.6891(2) 0.68763(13) 0.0404(8) Uani 1 1 d . . . . .
H148 H 0.7588 0.6322 0.7007 0.048 Uiso 1 1 calc R . . . .
C149 C 0.6505(2) 0.7472(2) 0.71212(11) 0.0316(7) Uani 1 1 d . . . . .
H149 H 0.6267 0.7300 0.7418 0.038 Uiso 1 1 calc R . . . .
C152 C 0.47092(18) 1.14837(18) 0.84547(10) 0.0231(6) Uani 1 1 d . . . . .
C153 C 0.4129(2) 1.1126(2) 0.86401(11) 0.0305(7) Uani 1 1 d . . . . .
H153 H 0.4136 1.0678 0.8486 0.037 Uiso 1 1 calc R . . . .
C154 C 0.3536(2) 1.1424(2) 0.90528(12) 0.0390(8) Uani 1 1 d . . . . .
H154 H 0.3134 1.1184 0.9175 0.047 Uiso 1 1 calc R . . . .
C155 C 0.3530(2) 1.2063(2) 0.92839(12) 0.0397(8) Uani 1 1 d . . . . .
H155 H 0.3127 1.2263 0.9565 0.048 Uiso 1 1 calc R . . . .
C156 C 0.4113(2) 1.2412(2) 0.91046(12) 0.0371(8) Uani 1 1 d . . . . .
H156 H 0.4115 1.2848 0.9266 0.044 Uiso 1 1 calc R . . . .
C157 C 0.4695(2) 1.2133(2) 0.86925(11) 0.0304(7) Uani 1 1 d . . . . .
H157 H 0.5087 1.2384 0.8570 0.037 Uiso 1 1 calc R . . . .
C158 C 0.6555(2) 1.0652(2) 0.80973(12) 0.0320(7) Uani 1 1 d . . . . .
C159 C 0.6647(3) 1.0302(2) 0.85463(15) 0.0451(9) Uani 1 1 d . . . . .
H159 H 0.6141 1.0364 0.8772 0.054 Uiso 1 1 calc R . . . .
C160 C 0.7479(3) 0.9858(3) 0.8671(2) 0.0704(15) Uani 1 1 d . . . . .
H160 H 0.7533 0.9625 0.8982 0.084 Uiso 1 1 calc R . . . .
C161 C 0.8208(3) 0.9757(3) 0.8356(3) 0.0801(19) Uani 1 1 d . . . . .
H161 H 0.8772 0.9450 0.8444 0.096 Uiso 1 1 calc R . . . .
C162 C 0.8129(3) 1.0099(3) 0.7911(2) 0.0730(17) Uani 1 1 d . . . . .
H162 H 0.8642 1.0029 0.7689 0.088 Uiso 1 1 calc R . . . .
C163 C 0.7311(2) 1.0548(3) 0.77767(16) 0.0494(10) Uani 1 1 d . . . . .
H163 H 0.7266 1.0785 0.7466 0.059 Uiso 1 1 calc R . . . .
C164 C 0.5375(2) 1.21685(19) 0.76164(10) 0.0280(6) Uani 1 1 d . . . . .
C165 C 0.4638(3) 1.2630(2) 0.74150(15) 0.0471(9) Uani 1 1 d . . . . .
H165 H 0.4242 1.2388 0.7421 0.057 Uiso 1 1 calc R . . . .
C166 C 0.4462(3) 1.3444(3) 0.72026(18) 0.0667(13) Uani 1 1 d . . . . .
H166 H 0.3947 1.3760 0.7067 0.080 Uiso 1 1 calc R . . . .
C167 C 0.5040(3) 1.3794(3) 0.71889(15) 0.0600(13) Uani 1 1 d . . . . .
H167 H 0.4925 1.4350 0.7042 0.072 Uiso 1 1 calc R . . . .
C168 C 0.5772(3) 1.3340(3) 0.73854(14) 0.0550(11) Uani 1 1 d . . . . .
H168 H 0.6168 1.3583 0.7377 0.066 Uiso 1 1 calc R . . . .
C169 C 0.5949(3) 1.2527(2) 0.75980(12) 0.0409(8) Uani 1 1 d . . . . .
H169 H 0.6467 1.2215 0.7732 0.049 Uiso 1 1 calc R . . . .
F301 F 0.11257(16) 0.95752(15) 0.67699(8) 0.0586(7) Uani 1 1 d . U . . .
F302 F 0.06227(19) 1.07353(14) 0.63601(9) 0.0618(7) Uani 1 1 d . U . . .
F303 F -0.02444(15) 1.02361(18) 0.67456(8) 0.0613(7) Uani 1 1 d . U . . .
F304 F -0.04423(13) 0.89847(16) 0.49042(7) 0.0504(6) Uani 1 1 d . U . . .
F305 F -0.13329(12) 0.98931(14) 0.54124(8) 0.0447(5) Uani 1 1 d . U . . .
F306 F -0.09163(14) 0.85429(15) 0.55740(8) 0.0505(6) Uani 1 1 d . U . . .
F307 F 0.31022(18) 0.73679(15) 0.70994(8) 0.0641(7) Uani 1 1 d . U . . .
F308 F 0.43127(17) 0.6274(3) 0.69382(11) 0.1088(14) Uani 1 1 d . U . . .
F309 F 0.3241(3) 0.6140(2) 0.73727(8) 0.0913(10) Uani 1 1 d . U . . .
F310 F 0.2934(5) 0.4235(3) 0.6413(2) 0.084(2) Uani 0.590(6) 1 d D U P A 1
F311 F 0.1719(3) 0.5080(3) 0.6235(3) 0.090(2) Uani 0.590(6) 1 d D U P A 1
F312 F 0.2816(5) 0.4587(4) 0.57202(16) 0.090(2) Uani 0.590(6) 1 d D U P A 1
F313 F 0.3021(5) 1.0403(5) 0.4495(3) 0.046(2) Uani 0.504(19) 1 d D U P B 1
F314 F 0.4217(4) 1.0359(6) 0.4592(4) 0.055(2) Uani 0.504(19) 1 d D U P B 1
F315 F 0.3106(9) 1.0758(4) 0.5144(2) 0.083(3) Uani 0.504(19) 1 d D U P B 1
F316 F 0.6360(3) 0.7727(3) 0.5203(3) 0.089(2) Uani 0.671(7) 1 d D U P C 1
F317 F 0.6231(3) 0.6706(4) 0.4968(3) 0.097(2) Uani 0.671(7) 1 d D U P C 1
F318 F 0.5922(3) 0.6937(4) 0.56794(19) 0.097(2) Uani 0.671(7) 1 d D U P C 1
F319 F 0.2135(6) 0.7356(4) 0.3374(3) 0.0499(19) Uani 0.55(3) 1 d D U P D 1
F320 F 0.2245(8) 0.8480(6) 0.3473(4) 0.061(2) Uani 0.55(3) 1 d D U P D 1
F321 F 0.1223(3) 0.8221(7) 0.3883(2) 0.056(2) Uani 0.55(3) 1 d D U P D 1
F322 F 0.4853(5) 0.5057(5) 0.38084(17) 0.072(2) Uani 0.606(16) 1 d D U P E 1
F323 F 0.5275(3) 0.5187(5) 0.4402(3) 0.074(2) Uani 0.606(16) 1 d D U P E 1
F324 F 0.4403(5) 0.4641(3) 0.4472(4) 0.096(3) Uani 0.606(16) 1 d D U P E 1
F410 F 0.1982(6) 0.5068(5) 0.5886(3) 0.075(3) Uani 0.410(6) 1 d D U P A 2
F411 F 0.3228(4) 0.4212(3) 0.6038(4) 0.088(3) Uani 0.410(6) 1 d D U P A 2
F412 F 0.2172(7) 0.4735(6) 0.6574(2) 0.087(3) Uani 0.410(6) 1 d D U P A 2
F413 F 0.3480(7) 1.0679(4) 0.5167(2) 0.062(2) Uani 0.496(19) 1 d D U P B 2
F414 F 0.2783(6) 1.0576(6) 0.4684(6) 0.082(3) Uani 0.496(19) 1 d D U P B 2
F415 F 0.4143(6) 1.0309(5) 0.4482(3) 0.055(2) Uani 0.496(19) 1 d D U P B 2
F416 F 0.6075(5) 0.6531(3) 0.5329(5) 0.076(3) Uani 0.329(7) 1 d D U P C 2
F417 F 0.6116(5) 0.7597(7) 0.5563(4) 0.092(4) Uani 0.329(7) 1 d D U P C 2
F418 F 0.6404(4) 0.7392(8) 0.4852(3) 0.096(4) Uani 0.329(7) 1 d D U P C 2
F419 F 0.2021(9) 0.8639(5) 0.3595(5) 0.050(3) Uani 0.45(3) 1 d D U P D 2
F420 F 0.1254(4) 0.7964(10) 0.3832(4) 0.062(3) Uani 0.45(3) 1 d D U P D 2
F421 F 0.2361(10) 0.7471(8) 0.3293(3) 0.077(4) Uani 0.45(3) 1 d D U P D 2
F422 F 0.4701(8) 0.4726(4) 0.4597(2) 0.076(4) Uani 0.394(16) 1 d D U P E 2
F423 F 0.4636(7) 0.4891(6) 0.3882(3) 0.066(3) Uani 0.394(16) 1 d D U P E 2
F424 F 0.5335(3) 0.5389(6) 0.4146(6) 0.091(4) Uani 0.394(16) 1 d D U P E 2
C401 C 0.17126(17) 0.84111(17) 0.55231(9) 0.0184(5) Uani 1 1 d . . . . .
C402 C 0.15353(18) 0.89466(17) 0.58868(9) 0.0196(5) Uani 1 1 d . . . . .
H402 H 0.2014 0.8926 0.6004 0.024 Uiso 1 1 calc R . . . .
C403 C 0.06874(18) 0.95030(17) 0.60802(9) 0.0214(5) Uani 1 1 d . . . . .
C404 C -0.00297(18) 0.95901(18) 0.59040(10) 0.0228(6) Uani 1 1 d . . . . .
H404 H -0.0609 0.9992 0.6025 0.027 Uiso 1 1 calc R . . . .
C405 C 0.01257(18) 0.90716(18) 0.55453(10) 0.0220(6) Uani 1 1 d . . . . .
C406 C 0.09754(17) 0.84803(17) 0.53692(9) 0.0198(5) Uani 1 1 d . . . . .
H406 H 0.1056 0.8111 0.5136 0.024 Uiso 1 1 calc R . . . .
C407 C 0.0546(2) 1.0009(2) 0.64888(11) 0.0299(7) Uani 1 1 d . . . . .
C408 C -0.06303(19) 0.9117(2) 0.53578(11) 0.0297(7) Uani 1 1 d . . . . .
C409 C 0.28801(17) 0.69381(17) 0.57808(9) 0.0187(5) Uani 1 1 d . . . . .
C410 C 0.31370(18) 0.70090(18) 0.61864(10) 0.0236(6) Uani 1 1 d . . . . .
H410 H 0.3284 0.7468 0.6200 0.028 Uiso 1 1 calc R . . . .
C411 C 0.3185(2) 0.64322(19) 0.65710(10) 0.0285(6) Uani 1 1 d . . . . .
C412 C 0.2989(2) 0.57508(19) 0.65646(10) 0.0308(7) Uani 1 1 d . . . . .
H412 H 0.3023 0.5355 0.6827 0.037 Uiso 1 1 calc R . . . .
C413 C 0.27401(18) 0.56570(19) 0.61659(10) 0.0278(6) Uani 1 1 d D . . . .
C414 C 0.26781(17) 0.62482(18) 0.57832(10) 0.0217(5) Uani 1 1 d . . . . .
H414 H 0.2493 0.6178 0.5517 0.026 Uiso 1 1 calc R . . . .
C415 C 0.3470(3) 0.6550(2) 0.69900(11) 0.0430(9) Uani 1 1 d . . . . .
C416 C 0.2544(2) 0.4916(2) 0.61469(11) 0.0419(8) Uani 1 1 d D . . . .
C417 C 0.34235(17) 0.81016(18) 0.52830(9) 0.0190(5) Uani 1 1 d . . . . .
C418 C 0.32046(18) 0.89570(18) 0.51159(9) 0.0224(6) Uani 1 1 d . . . . .
H418 H 0.2612 0.9330 0.5086 0.027 Uiso 1 1 calc R . . . .
C419 C 0.3825(2) 0.9279(2) 0.49929(10) 0.0283(6) Uani 1 1 d D . . . .
C420 C 0.4696(2) 0.8759(2) 0.50334(11) 0.0320(7) Uani 1 1 d . . . . .
H420 H 0.5122 0.8977 0.4947 0.038 Uiso 1 1 calc R . . . .
C421 C 0.4927(2) 0.7914(2) 0.52030(11) 0.0312(7) Uani 1 1 d D . . . .
C422 C 0.43057(18) 0.75908(19) 0.53237(10) 0.0244(6) Uani 1 1 d . . . . .
H422 H 0.4486 0.7006 0.5437 0.029 Uiso 1 1 calc R . . . .
C423 C 0.3552(2) 1.0197(2) 0.48192(12) 0.0434(9) Uani 1 1 d D . . . .
C424 C 0.5862(2) 0.7340(2) 0.52520(14) 0.0514(10) Uani 1 1 d D . . . .
C425 C 0.28936(17) 0.72890(17) 0.48515(9) 0.0174(5) Uani 1 1 d . . . . .
C426 C 0.24350(17) 0.77257(17) 0.44855(9) 0.0193(5) Uani 1 1 d . . . . .
H426 H 0.1967 0.8289 0.4530 0.023 Uiso 1 1 calc R . . . .
C427 C 0.26431(18) 0.73598(17) 0.40560(9) 0.0225(6) Uani 1 1 d D . . . .
C428 C 0.33385(19) 0.65614(19) 0.39655(10) 0.0264(6) Uani 1 1 d . . . . .
H428 H 0.3481 0.6315 0.3672 0.032 Uiso 1 1 calc R . . . .
C429 C 0.38226(18) 0.61300(18) 0.43177(10) 0.0248(6) Uani 1 1 d D . . . .
C430 C 0.35997(17) 0.64810(18) 0.47496(9) 0.0213(5) Uani 1 1 d . . . . .
H430 H 0.3939 0.6161 0.4985 0.026 Uiso 1 1 calc R . . . .
C431 C 0.20763(19) 0.78461(18) 0.36955(10) 0.0314(7) Uani 1 1 d D . . . .
C432 C 0.4602(2) 0.5273(2) 0.42421(10) 0.0420(9) Uani 1 1 d D . . . .
B400 B 0.27194(19) 0.76871(19) 0.53564(10) 0.0173(6) Uani 1 1 d . . . . .
F101 F 0.6402(3) 0.5158(4) 0.9408(3) 0.086(2) Uani 0.599(6) 1 d D U P F 1
F102 F 0.5607(3) 0.5891(5) 0.99625(13) 0.0808(19) Uani 0.599(6) 1 d D U P F 1
F103 F 0.5856(4) 0.6515(4) 0.9334(3) 0.093(2) Uani 0.599(6) 1 d D U P F 1
F104 F 0.51423(16) 0.45295(18) 0.82707(9) 0.0680(8) Uani 1 1 d . U . . .
F105 F 0.4176(2) 0.41924(16) 0.86896(9) 0.0706(8) Uani 1 1 d . U . . .
F106 F 0.37877(17) 0.53043(15) 0.82332(8) 0.0649(7) Uani 1 1 d . U . . .
F107 F 0.1685(2) 1.06757(16) 0.88524(13) 0.0937(11) Uani 1 1 d . U . . .
F108 F 0.2639(2) 1.01672(19) 0.82595(10) 0.0809(9) Uani 1 1 d . U . . .
F109 F 0.2995(2) 0.98340(18) 0.89239(12) 0.0841(9) Uani 1 1 d . U . . .
F110 F 0.1262(5) 0.8715(3) 0.76832(14) 0.0937(16) Uani 0.759(6) 1 d D U P G 1
F111 F 0.03641(19) 0.8431(4) 0.82159(16) 0.1062(19) Uani 0.759(6) 1 d D U P G 1
F112 F 0.1592(2) 0.74617(18) 0.79605(11) 0.0534(8) Uani 0.759(6) 1 d D U P G 1
F113 F 0.3068(2) 0.77159(18) 1.15484(10) 0.0909(11) Uani 1 1 d . U . . .
F114 F 0.39964(15) 0.69055(18) 1.10221(9) 0.0642(7) Uani 1 1 d . U . . .
F115 F 0.30561(17) 0.65385(18) 1.14315(9) 0.0670(7) Uani 1 1 d . U . . .
F116 F 0.0292(4) 0.9925(4) 1.11583(14) 0.0659(19) Uani 0.636(12) 1 d D U P H 1
F117 F 0.0825(5) 1.0405(3) 1.0548(4) 0.129(4) Uani 0.636(12) 1 d D U P H 1
F118 F -0.0081(4) 0.9922(5) 1.0530(3) 0.101(3) Uani 0.636(12) 1 d D U P H 1
F119 F 0.2113(8) 0.4408(4) 1.0529(4) 0.068(2) Uani 0.62(2) 1 d D U P I 1
F120 F 0.2047(8) 0.4161(3) 0.9857(2) 0.070(2) Uani 0.62(2) 1 d D U P I 1
F121 F 0.0948(3) 0.4439(4) 1.0402(4) 0.0616(19) Uani 0.62(2) 1 d D U P I 1
F122 F -0.1124(3) 0.8157(4) 1.0317(3) 0.0722(19) Uani 0.684(16) 1 d D U P J 1
F123 F -0.1048(3) 0.8055(5) 0.96058(17) 0.085(2) Uani 0.684(16) 1 d D U P J 1
F124 F -0.1366(3) 0.7192(3) 1.0086(4) 0.100(3) Uani 0.684(16) 1 d D U P J 1
F201 F 0.5577(4) 0.6596(5) 0.9637(4) 0.080(3) Uani 0.401(6) 1 d D U P F 2
F202 F 0.6325(4) 0.5788(7) 0.9101(2) 0.079(3) Uani 0.401(6) 1 d D U P F 2
F203 F 0.6081(6) 0.5257(6) 0.9761(4) 0.095(3) Uani 0.401(6) 1 d D U P F 2
F210 F 0.0556(8) 0.7990(9) 0.8297(3) 0.0937(16) Uani 0.241(6) 1 d D U P G 2
F211 F 0.1693(6) 0.7688(8) 0.7800(4) 0.1062(19) Uani 0.241(6) 1 d D U P G 2
F212 F 0.0693(8) 0.8969(5) 0.7858(4) 0.0534(8) Uani 0.241(6) 1 d D U P G 2
F216 F 0.0525(7) 1.0323(4) 1.0334(2) 0.070(3) Uani 0.364(12) 1 d D U P H 2
F217 F -0.0174(4) 0.9728(6) 1.0767(6) 0.092(4) Uani 0.364(12) 1 d D U P H 2
F218 F 0.0546(8) 1.0177(6) 1.1053(4) 0.086(4) Uani 0.364(12) 1 d D U P H 2
F219 F 0.1032(8) 0.4347(7) 1.0229(7) 0.067(3) Uani 0.38(2) 1 d D U P I 2
F220 F 0.1756(14) 0.4526(6) 1.0659(3) 0.069(3) Uani 0.38(2) 1 d D U P I 2
F221 F 0.2343(9) 0.4152(5) 0.9972(6) 0.081(4) Uani 0.38(2) 1 d D U P I 2
F222 F -0.1184(7) 0.7643(13) 0.9642(4) 0.102(5) Uani 0.316(16) 1 d D U P J 2
F223 F -0.1317(5) 0.7276(8) 1.0358(6) 0.086(4) Uani 0.316(16) 1 d D U P J 2
F224 F -0.1070(6) 0.8349(5) 1.0130(7) 0.074(4) Uani 0.316(16) 1 d D U P J 2
C201 C 0.33026(18) 0.65228(17) 0.94555(9) 0.0202(5) Uani 1 1 d . . . . .
C202 C 0.40689(18) 0.64841(18) 0.95619(10) 0.0230(6) Uani 1 1 d . . . . .
H202 H 0.4019 0.6867 0.9780 0.028 Uiso 1 1 calc R . . . .
C203 C 0.49010(19) 0.59029(19) 0.93585(10) 0.0277(6) Uani 1 1 d D . . . .
C204 C 0.5009(2) 0.53547(19) 0.90259(11) 0.0294(6) Uani 1 1 d . . . . .
H204 H 0.5578 0.4961 0.8886 0.035 Uiso 1 1 calc R . . . .
C205 C 0.42627(19) 0.53989(18) 0.89040(10) 0.0251(6) Uani 1 1 d . . . . .
C206 C 0.34327(18) 0.59569(18) 0.91197(9) 0.0219(6) Uani 1 1 d . . . . .
H206 H 0.2933 0.5956 0.9037 0.026 Uiso 1 1 calc R . . . .
C207 C 0.5698(2) 0.5878(2) 0.94898(11) 0.0411(8) Uani 1 1 d D . . . .
C208 C 0.4342(2) 0.4862(2) 0.85253(12) 0.0354(7) Uani 1 1 d . . . . .
C209 C 0.20635(17) 0.79617(18) 0.92011(9) 0.0214(5) Uani 1 1 d . . . . .
C210 C 0.22842(19) 0.86521(18) 0.91371(10) 0.0248(6) Uani 1 1 d . . . . .
H210 H 0.2533 0.8743 0.9371 0.030 Uiso 1 1 calc R . . . .
C211 C 0.2152(2) 0.9212(2) 0.87418(11) 0.0309(7) Uani 1 1 d . . . . .
C212 C 0.1794(2) 0.9101(2) 0.83923(11) 0.0354(7) Uani 1 1 d . . . . .
H212 H 0.1704 0.9481 0.8122 0.043 Uiso 1 1 calc R . . . .
C213 C 0.1570(2) 0.8424(2) 0.84479(11) 0.0331(7) Uani 1 1 d D . . . .
C214 C 0.16997(19) 0.78667(19) 0.88438(10) 0.0256(6) Uani 1 1 d . . . . .
H214 H 0.1536 0.7407 0.8872 0.031 Uiso 1 1 calc R . . . .
C215 C 0.2363(3) 0.9963(2) 0.86971(14) 0.0450(9) Uani 1 1 d . . . . .
C216 C 0.1177(2) 0.8272(2) 0.80873(11) 0.0473(9) Uani 1 1 d D . . . .
C217 C 0.21895(17) 0.77043(18) 1.01156(9) 0.0205(5) Uani 1 1 d . . . . .
C218 C 0.26920(18) 0.72900(18) 1.04693(10) 0.0230(6) Uani 1 1 d . . . . .
H218 H 0.3144 0.6718 1.0429 0.028 Uiso 1 1 calc R . . . .
C219 C 0.2550(2) 0.7688(2) 1.08776(11) 0.0282(6) Uani 1 1 d . . . . .
C220 C 0.1873(2) 0.8502(2) 1.09633(11) 0.0343(7) Uani 1 1 d . . . . .
H220 H 0.1774 0.8773 1.1243 0.041 Uiso 1 1 calc R . . . .
C221 C 0.1341(2) 0.8912(2) 1.06276(10) 0.0321(7) Uani 1 1 d D . . . .
C222 C 0.15072(19) 0.85275(19) 1.02131(10) 0.0260(6) Uani 1 1 d . . . . .
H222 H 0.1143 0.8834 0.9986 0.031 Uiso 1 1 calc R . . . .
C223 C 0.3155(2) 0.7218(2) 1.12234(12) 0.0386(8) Uani 1 1 d . . . . .
C224 C 0.0587(2) 0.9784(2) 1.07069(11) 0.0518(11) Uani 1 1 d D . . . .
C225 C 0.16141(18) 0.68088(19) 0.97766(9) 0.0225(6) Uani 1 1 d . . . . .
C226 C 0.18754(19) 0.5937(2) 0.99182(10) 0.0256(6) Uani 1 1 d . . . . .
H226 H 0.2483 0.5566 0.9910 0.031 Uiso 1 1 calc R . . . .
C227 C 0.1270(2) 0.5596(2) 1.00719(11) 0.0319(7) Uani 1 1 d D . . . .
C228 C 0.0379(2) 0.6117(2) 1.00984(12) 0.0381(8) Uani 1 1 d . . . . .
H228 H -0.0033 0.5885 1.0206 0.046 Uiso 1 1 calc R . . . .
C229 C 0.0105(2) 0.6981(2) 0.99651(12) 0.0364(8) Uani 1 1 d D . . . .
C230 C 0.07082(19) 0.7323(2) 0.98042(11) 0.0291(6) Uani 1 1 d . . . . .
H230 H 0.0500 0.7920 0.9711 0.035 Uiso 1 1 calc R . . . .
C231 C 0.1595(2) 0.4661(2) 1.02192(11) 0.0412(8) Uani 1 1 d D . . . .
C232 C -0.0854(2) 0.7575(2) 1.00062(14) 0.0540(11) Uani 1 1 d D . . . .
B200 B 0.2303(2) 0.7245(2) 0.96411(10) 0.0195(6) Uani 1 1 d . . . . .
C90 C 0.4633(4) 0.9842(5) 1.0102(2) 0.106(2) Uani 1 1 d D . . . .
H90A H 0.4048 1.0345 1.0113 0.127 Uiso 1 1 calc R . . . .
H90B H 0.4696 0.9605 1.0426 0.127 Uiso 1 1 calc R . . . .
C91 C 0.4680(6) 0.9129(5) 0.9803(3) 0.131(3) Uani 1 1 d D . . . .
H91A H 0.5265 0.8627 0.9787 0.157 Uiso 1 1 calc R . . . .
H91B H 0.4599 0.9368 0.9481 0.157 Uiso 1 1 calc R . . . .
C92 C 0.3932(5) 0.8817(6) 1.0032(3) 0.130(3) Uani 1 1 d D . . . .
H92A H 0.3928 0.8425 0.9824 0.196 Uiso 1 1 calc GR . . . .
H92B H 0.3357 0.9322 1.0075 0.196 Uiso 1 1 calc GR . . . .
H92C H 0.4054 0.8515 1.0335 0.196 Uiso 1 1 calc GR . . . .
C93 C 0.0361(4) 0.5170(5) 0.4904(2) 0.106(2) Uani 1 1 d D . . . .
H93A H 0.0300 0.5422 0.4581 0.127 Uiso 1 1 calc R . . . .
H93B H 0.0953 0.4679 0.4893 0.127 Uiso 1 1 calc R . . . .
C94 C 0.0262(5) 0.5880(4) 0.5226(3) 0.125(3) Uani 1 1 d D . . . .
H94A H 0.0358 0.5626 0.5545 0.150 Uiso 1 1 calc R . . . .
H94B H -0.0334 0.6366 0.5248 0.150 Uiso 1 1 calc R . . . .
C95 C 0.1005(6) 0.6224(5) 0.4986(3) 0.150(4) Uani 1 1 d D . . . .
H95A H 0.0845 0.6561 0.4695 0.226 Uiso 1 1 calc GR . . . .
H95B H 0.1580 0.5727 0.4917 0.226 Uiso 1 1 calc GR . . . .
H95C H 0.1032 0.6588 0.5202 0.226 Uiso 1 1 calc GR . . . .


_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 H1A 1.450(17) . ?
Ir1 H1B 1.437(17) . ?
Ir1 P31 2.2924(8) . ?
Ir1 P51 2.3009(7) . ?
Ir1 N2 2.118(2) . ?
Ir1 N13 2.151(2) . ?
P31 C32 1.825(3) . ?
P31 C38 1.824(3) . ?
P31 C44 1.823(3) . ?
P51 C52 1.836(3) . ?
P51 C58 1.825(3) . ?
P51 C64 1.829(3) . ?
N2 C3 1.343(4) . ?
N2 C7 1.359(4) . ?
N13 C8 1.352(4) . ?
N13 C12 1.339(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.368(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(4) . ?
C7 C8 1.466(4) . ?
C8 C9 1.392(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.371(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.369(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(5) . ?
C12 H12 0.9500 . ?
C32 C33 1.393(5) . ?
C32 C37 1.397(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.378(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.394(5) . ?
C38 C43 1.387(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.404(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.338(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.385(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.394(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(5) . ?
C44 C49 1.387(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.385(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.377(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.360(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.390(5) . ?
C49 H49 0.9500 . ?
C52 C53 1.381(4) . ?
C52 C57 1.392(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.386(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.378(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.367(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.391(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.386(5) . ?
C58 C63 1.389(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.385(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.376(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.372(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.390(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.386(4) . ?
C64 C69 1.390(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.392(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.365(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.384(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.381(5) . ?
C69 H69 0.9500 . ?
Ir11 H11A 1.446(17) . ?
Ir11 H11B 1.443(17) . ?
Ir11 P131 2.3048(7) . ?
Ir11 P151 2.3035(7) . ?
Ir11 N102 2.115(2) . ?
Ir11 N113 2.145(2) . ?
P131 C132 1.826(3) . ?
P131 C138 1.828(3) . ?
P131 C144 1.827(3) . ?
P151 C152 1.832(3) . ?
P151 C158 1.818(3) . ?
P151 C164 1.827(3) . ?
N102 C103 1.339(4) . ?
N102 C107 1.353(4) . ?
N113 C108 1.359(4) . ?
N113 C112 1.339(4) . ?
C103 H103 0.9500 . ?
C103 C104 1.383(5) . ?
C104 H104 0.9500 . ?
C104 C105 1.373(6) . ?
C105 H105 0.9500 . ?
C105 C106 1.372(5) . ?
C106 H106 0.9500 . ?
C106 C107 1.387(4) . ?
C107 C108 1.471(4) . ?
C108 C109 1.391(4) . ?
C109 H109 0.9500 . ?
C109 C110 1.369(5) . ?
C110 H110 0.9500 . ?
C110 C111 1.385(5) . ?
C111 H111 0.9500 . ?
C111 C112 1.381(5) . ?
C112 H112 0.9500 . ?
C132 C133 1.379(4) . ?
C132 C137 1.389(4) . ?
C133 H133 0.9500 . ?
C133 C134 1.387(4) . ?
C134 H134 0.9500 . ?
C134 C135 1.374(5) . ?
C135 H135 0.9500 . ?
C135 C136 1.370(5) . ?
C136 H136 0.9500 . ?
C136 C137 1.387(4) . ?
C137 H137 0.9500 . ?
C138 C139 1.393(5) . ?
C138 C143 1.388(4) . ?
C139 H139 0.9500 . ?
C139 C140 1.388(5) . ?
C140 H140 0.9500 . ?
C140 C141 1.372(6) . ?
C141 H141 0.9500 . ?
C141 C142 1.373(6) . ?
C142 H142 0.9500 . ?
C142 C143 1.387(5) . ?
C143 H143 0.9500 . ?
C144 C145 1.392(4) . ?
C144 C149 1.390(4) . ?
C145 H145 0.9500 . ?
C145 C146 1.382(4) . ?
C146 H146 0.9500 . ?
C146 C147 1.384(5) . ?
C147 H147 0.9500 . ?
C147 C148 1.382(5) . ?
C148 H148 0.9500 . ?
C148 C149 1.388(5) . ?
C149 H149 0.9500 . ?
C152 C153 1.390(4) . ?
C152 C157 1.398(4) . ?
C153 H153 0.9500 . ?
C153 C154 1.396(4) . ?
C154 H154 0.9500 . ?
C154 C155 1.378(5) . ?
C155 H155 0.9500 . ?
C155 C156 1.380(5) . ?
C156 H156 0.9500 . ?
C156 C157 1.382(4) . ?
C157 H157 0.9500 . ?
C158 C159 1.381(5) . ?
C158 C163 1.391(5) . ?
C159 H159 0.9500 . ?
C159 C160 1.395(5) . ?
C160 H160 0.9500 . ?
C160 C161 1.351(8) . ?
C161 H161 0.9500 . ?
C161 C162 1.364(8) . ?
C162 H162 0.9500 . ?
C162 C163 1.388(6) . ?
C163 H163 0.9500 . ?
C164 C165 1.374(5) . ?
C164 C169 1.385(4) . ?
C165 H165 0.9500 . ?
C165 C166 1.387(5) . ?
C166 H166 0.9500 . ?
C166 C167 1.380(7) . ?
C167 H167 0.9500 . ?
C167 C168 1.358(7) . ?
C168 H168 0.9500 . ?
C168 C169 1.385(5) . ?
C169 H169 0.9500 . ?
F301 C407 1.324(4) . ?
F302 C407 1.323(4) . ?
F303 C407 1.322(4) . ?
F304 C408 1.328(4) . ?
F305 C408 1.346(4) . ?
F306 C408 1.334(4) . ?
F307 C415 1.321(4) . ?
F308 C415 1.294(5) . ?
F309 C415 1.328(5) . ?
F310 C416 1.306(4) . ?
F311 C416 1.298(4) . ?
F312 C416 1.349(4) . ?
F313 C423 1.365(5) . ?
F314 C423 1.328(5) . ?
F315 C423 1.311(5) . ?
F316 C424 1.290(4) . ?
F317 C424 1.308(5) . ?
F318 C424 1.347(5) . ?
F319 C431 1.319(5) . ?
F320 C431 1.316(5) . ?
F321 C431 1.337(5) . ?
F322 C432 1.303(5) . ?
F323 C432 1.290(5) . ?
F324 C432 1.347(5) . ?
F410 C416 1.279(5) . ?
F411 C416 1.278(5) . ?
F412 C416 1.345(5) . ?
F413 C423 1.362(5) . ?
F414 C423 1.313(5) . ?
F415 C423 1.326(5) . ?
F416 C424 1.280(5) . ?
F417 C424 1.301(5) . ?
F418 C424 1.356(6) . ?
F419 C431 1.331(5) . ?
F420 C431 1.322(5) . ?
F421 C431 1.318(5) . ?
F422 C432 1.290(6) . ?
F423 C432 1.304(5) . ?
F424 C432 1.342(5) . ?
C401 C402 1.408(4) . ?
C401 C406 1.396(4) . ?
C401 B400 1.637(4) . ?
C402 H402 0.9500 . ?
C402 C403 1.386(4) . ?
C403 C404 1.387(4) . ?
C403 C407 1.500(4) . ?
C404 H404 0.9500 . ?
C404 C405 1.386(4) . ?
C405 C406 1.393(4) . ?
C405 C408 1.495(4) . ?
C406 H406 0.9500 . ?
C409 C410 1.397(4) . ?
C409 C414 1.393(4) . ?
C409 B400 1.638(4) . ?
C410 H410 0.9500 . ?
C410 C411 1.389(4) . ?
C411 C412 1.376(5) . ?
C411 C415 1.493(4) . ?
C412 H412 0.9500 . ?
C412 C413 1.385(4) . ?
C413 C414 1.397(4) . ?
C413 C416 1.486(5) . ?
C414 H414 0.9500 . ?
C417 C418 1.398(4) . ?
C417 C422 1.399(4) . ?
C417 B400 1.643(4) . ?
C418 H418 0.9500 . ?
C418 C419 1.387(4) . ?
C419 C420 1.385(4) . ?
C419 C423 1.490(4) . ?
C420 H420 0.9500 . ?
C420 C421 1.381(5) . ?
C421 C422 1.391(4) . ?
C421 C424 1.495(5) . ?
C422 H422 0.9500 . ?
C425 C426 1.397(4) . ?
C425 C430 1.399(4) . ?
C425 B400 1.635(4) . ?
C426 H426 0.9500 . ?
C426 C427 1.395(4) . ?
C427 C428 1.377(4) . ?
C427 C431 1.497(4) . ?
C428 H428 0.9500 . ?
C428 C429 1.385(4) . ?
C429 C430 1.387(4) . ?
C429 C432 1.492(4) . ?
C430 H430 0.9500 . ?
F101 C207 1.298(4) . ?
F102 C207 1.364(4) . ?
F103 C207 1.260(5) . ?
F104 C208 1.328(4) . ?
F105 C208 1.324(4) . ?
F106 C208 1.322(4) . ?
F107 C215 1.315(4) . ?
F108 C215 1.328(4) . ?
F109 C215 1.322(5) . ?
F110 C216 1.338(4) . ?
F111 C216 1.286(4) . ?
F112 C216 1.323(4) . ?
F113 C223 1.318(4) . ?
F114 C223 1.332(4) . ?
F115 C223 1.316(4) . ?
F116 C224 1.328(5) . ?
F117 C224 1.316(5) . ?
F118 C224 1.281(5) . ?
F119 C231 1.307(5) . ?
F120 C231 1.334(5) . ?
F121 C231 1.330(5) . ?
F122 C232 1.312(5) . ?
F123 C232 1.351(5) . ?
F124 C232 1.299(4) . ?
F201 C207 1.288(5) . ?
F202 C207 1.367(5) . ?
F203 C207 1.255(5) . ?
F210 C216 1.374(6) . ?
F211 C216 1.277(6) . ?
F212 C216 1.309(5) . ?
F216 C224 1.324(5) . ?
F217 C224 1.341(6) . ?
F218 C224 1.273(5) . ?
F219 C231 1.312(5) . ?
F220 C231 1.345(6) . ?
F221 C231 1.313(6) . ?
F222 C232 1.286(6) . ?
F223 C232 1.360(6) . ?
F224 C232 1.305(6) . ?
C201 C202 1.400(4) . ?
C201 C206 1.403(4) . ?
C201 B200 1.638(4) . ?
C202 H202 0.9500 . ?
C202 C203 1.390(4) . ?
C203 C204 1.386(4) . ?
C203 C207 1.494(4) . ?
C204 H204 0.9500 . ?
C204 C205 1.383(4) . ?
C205 C206 1.387(4) . ?
C205 C208 1.496(4) . ?
C206 H206 0.9500 . ?
C209 C210 1.395(4) . ?
C209 C214 1.398(4) . ?
C209 B200 1.642(4) . ?
C210 H210 0.9500 . ?
C210 C211 1.391(4) . ?
C211 C212 1.385(5) . ?
C211 C215 1.490(5) . ?
C212 H212 0.9500 . ?
C212 C213 1.376(5) . ?
C213 C214 1.391(4) . ?
C213 C216 1.487(5) . ?
C214 H214 0.9500 . ?
C217 C218 1.401(4) . ?
C217 C222 1.400(4) . ?
C217 B200 1.634(4) . ?
C218 H218 0.9500 . ?
C218 C219 1.389(4) . ?
C219 C220 1.381(4) . ?
C219 C223 1.497(4) . ?
C220 H220 0.9500 . ?
C220 C221 1.387(4) . ?
C221 C222 1.384(4) . ?
C221 C224 1.492(4) . ?
C222 H222 0.9500 . ?
C225 C226 1.398(4) . ?
C225 C230 1.401(4) . ?
C225 B200 1.642(4) . ?
C226 H226 0.9500 . ?
C226 C227 1.394(4) . ?
C227 C228 1.381(5) . ?
C227 C231 1.490(5) . ?
C228 H228 0.9500 . ?
C228 C229 1.378(5) . ?
C229 C230 1.395(4) . ?
C229 C232 1.495(5) . ?
C230 H230 0.9500 . ?
C90 C90 1.580(8) 2_677 ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.582(7) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.609(7) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C93 1.585(8) 2_566 ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.587(7) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.643(7) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?

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
H1A Ir1 H1B 84.3(17) . . ?
P31 Ir1 H1A 85.4(12) . . ?
P31 Ir1 H1B 81.2(12) . . ?
P31 Ir1 P51 166.53(3) . . ?
P51 Ir1 H1A 85.9(12) . . ?
P51 Ir1 H1B 87.7(12) . . ?
N2 Ir1 H1A 178.0(13) . . ?
N2 Ir1 H1B 97.7(12) . . ?
N2 Ir1 P31 94.61(7) . . ?
N2 Ir1 P51 94.43(7) . . ?
N2 Ir1 N13 76.30(9) . . ?
N13 Ir1 H1A 101.7(12) . . ?
N13 Ir1 H1B 173.5(13) . . ?
N13 Ir1 P31 96.71(7) . . ?
N13 Ir1 P51 95.12(7) . . ?
C32 P31 Ir1 116.43(11) . . ?
C38 P31 Ir1 112.09(11) . . ?
C38 P31 C32 105.49(16) . . ?
C44 P31 Ir1 115.02(10) . . ?
C44 P31 C32 100.66(14) . . ?
C44 P31 C38 105.90(15) . . ?
C52 P51 Ir1 115.14(9) . . ?
C58 P51 Ir1 111.21(10) . . ?
C58 P51 C52 104.93(13) . . ?
C58 P51 C64 104.12(14) . . ?
C64 P51 Ir1 116.87(10) . . ?
C64 P51 C52 103.28(13) . . ?
C3 N2 Ir1 125.1(2) . . ?
C3 N2 C7 118.1(3) . . ?
C7 N2 Ir1 116.81(19) . . ?
C8 N13 Ir1 115.6(2) . . ?
C12 N13 Ir1 126.0(2) . . ?
C12 N13 C8 118.3(3) . . ?
N2 C3 H3 118.4 . . ?
N2 C3 C4 123.1(3) . . ?
C4 C3 H3 118.4 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(4) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.3(3) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.3(3) . . ?
C7 C6 H6 120.3 . . ?
N2 C7 C6 121.2(3) . . ?
N2 C7 C8 115.3(3) . . ?
C6 C7 C8 123.5(3) . . ?
N13 C8 C7 115.8(3) . . ?
N13 C8 C9 121.1(3) . . ?
C9 C8 C7 123.1(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.0(3) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.2(3) . . ?
C12 C11 H11 120.4 . . ?
N13 C12 C11 122.7(3) . . ?
N13 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C33 C32 P31 122.4(2) . . ?
C33 C32 C37 117.7(3) . . ?
C37 C32 P31 119.8(3) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.5(3) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.5(4) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(4) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.5(4) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 H37 119.6 . . ?
C36 C37 C32 120.7(3) . . ?
C36 C37 H37 119.6 . . ?
C39 C38 P31 119.3(3) . . ?
C43 C38 P31 122.3(3) . . ?
C43 C38 C39 118.2(3) . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 121.0(4) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.7(5) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.8(4) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.3(5) . . ?
C43 C42 H42 119.9 . . ?
C38 C43 C42 120.0(5) . . ?
C38 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 P31 117.4(2) . . ?
C49 C44 P31 124.2(3) . . ?
C49 C44 C45 118.4(3) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.9(3) . . ?
C46 C45 H45 119.6 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.1(4) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.2 . . ?
C48 C47 C46 119.6(4) . . ?
C48 C47 H47 120.2 . . ?
C47 C48 H48 119.4 . . ?
C47 C48 C49 121.1(4) . . ?
C49 C48 H48 119.4 . . ?
C44 C49 C48 120.0(4) . . ?
C44 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C53 C52 P51 120.9(2) . . ?
C53 C52 C57 118.4(3) . . ?
C57 C52 P51 120.7(2) . . ?
C52 C53 H53 119.6 . . ?
C52 C53 C54 120.7(3) . . ?
C54 C53 H53 119.6 . . ?
C53 C54 H54 119.7 . . ?
C55 C54 C53 120.5(3) . . ?
C55 C54 H54 119.7 . . ?
C54 C55 H55 120.3 . . ?
C56 C55 C54 119.4(3) . . ?
C56 C55 H55 120.3 . . ?
C55 C56 H56 119.8 . . ?
C55 C56 C57 120.5(3) . . ?
C57 C56 H56 119.8 . . ?
C52 C57 H57 119.8 . . ?
C56 C57 C52 120.4(3) . . ?
C56 C57 H57 119.8 . . ?
C59 C58 P51 120.7(2) . . ?
C59 C58 C63 119.1(3) . . ?
C63 C58 P51 119.5(2) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 C58 120.1(3) . . ?
C60 C59 H59 119.9 . . ?
C59 C60 H60 119.7 . . ?
C61 C60 C59 120.6(4) . . ?
C61 C60 H60 119.7 . . ?
C60 C61 H61 120.2 . . ?
C62 C61 C60 119.6(4) . . ?
C62 C61 H61 120.2 . . ?
C61 C62 H62 119.8 . . ?
C61 C62 C63 120.5(4) . . ?
C63 C62 H62 119.8 . . ?
C58 C63 C62 120.0(4) . . ?
C58 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C65 C64 P51 120.5(2) . . ?
C65 C64 C69 118.3(3) . . ?
C69 C64 P51 121.1(3) . . ?
C64 C65 H65 119.6 . . ?
C64 C65 C66 120.7(3) . . ?
C66 C65 H65 119.6 . . ?
C65 C66 H66 119.9 . . ?
C67 C66 C65 120.3(4) . . ?
C67 C66 H66 119.9 . . ?
C66 C67 H67 120.1 . . ?
C66 C67 C68 119.7(4) . . ?
C68 C67 H67 120.1 . . ?
C67 C68 H68 119.9 . . ?
C69 C68 C67 120.2(4) . . ?
C69 C68 H68 119.9 . . ?
C64 C69 H69 119.6 . . ?
C68 C69 C64 120.7(4) . . ?
C68 C69 H69 119.6 . . ?
H11A Ir11 H11B 84.3(17) . . ?
P131 Ir11 H11A 86.9(12) . . ?
P131 Ir11 H11B 89.6(12) . . ?
P151 Ir11 H11A 87.0(12) . . ?
P151 Ir11 H11B 77.7(12) . . ?
P151 Ir11 P131 166.40(3) . . ?
N102 Ir11 H11A 176.3(12) . . ?
N102 Ir11 H11B 99.3(12) . . ?
N102 Ir11 P131 93.99(7) . . ?
N102 Ir11 P151 92.89(7) . . ?
N102 Ir11 N113 76.84(9) . . ?
N113 Ir11 H11A 99.5(12) . . ?
N113 Ir11 H11B 174.2(12) . . ?
N113 Ir11 P131 94.94(7) . . ?
N113 Ir11 P151 98.04(7) . . ?
C132 P131 Ir11 116.85(10) . . ?
C132 P131 C138 102.43(14) . . ?
C132 P131 C144 103.23(13) . . ?
C138 P131 Ir11 115.10(10) . . ?
C144 P131 Ir11 112.87(9) . . ?
C144 P131 C138 104.82(13) . . ?
C152 P151 Ir11 116.10(10) . . ?
C158 P151 Ir11 111.53(10) . . ?
C158 P151 C152 103.48(14) . . ?
C158 P151 C164 105.43(15) . . ?
C164 P151 Ir11 117.53(10) . . ?
C164 P151 C152 101.19(13) . . ?
C103 N102 Ir11 125.2(2) . . ?
C103 N102 C107 118.8(3) . . ?
C107 N102 Ir11 115.91(19) . . ?
C108 N113 Ir11 114.76(19) . . ?
C112 N113 Ir11 126.3(2) . . ?
C112 N113 C108 118.7(3) . . ?
N102 C103 H103 118.9 . . ?
N102 C103 C104 122.2(3) . . ?
C104 C103 H103 118.9 . . ?
C103 C104 H104 120.5 . . ?
C105 C104 C103 118.9(3) . . ?
C105 C104 H104 120.5 . . ?
C104 C105 H105 120.3 . . ?
C106 C105 C104 119.4(3) . . ?
C106 C105 H105 120.3 . . ?
C105 C106 H106 120.3 . . ?
C105 C106 C107 119.4(3) . . ?
C107 C106 H106 120.3 . . ?
N102 C107 C106 121.1(3) . . ?
N102 C107 C108 116.0(2) . . ?
C106 C107 C108 122.8(3) . . ?
N113 C108 C107 115.3(2) . . ?
N113 C108 C109 120.3(3) . . ?
C109 C108 C107 124.4(3) . . ?
C108 C109 H109 119.8 . . ?
C110 C109 C108 120.5(3) . . ?
C110 C109 H109 119.8 . . ?
C109 C110 H110 120.6 . . ?
C109 C110 C111 118.9(3) . . ?
C111 C110 H110 120.6 . . ?
C110 C111 H111 120.8 . . ?
C112 C111 C110 118.5(3) . . ?
C112 C111 H111 120.8 . . ?
N113 C112 C111 123.0(3) . . ?
N113 C112 H112 118.5 . . ?
C111 C112 H112 118.5 . . ?
C133 C132 P131 121.8(2) . . ?
C133 C132 C137 118.7(3) . . ?
C137 C132 P131 119.4(2) . . ?
C132 C133 H133 119.7 . . ?
C132 C133 C134 120.5(3) . . ?
C134 C133 H133 119.7 . . ?
C133 C134 H134 119.8 . . ?
C135 C134 C133 120.3(3) . . ?
C135 C134 H134 119.8 . . ?
C134 C135 H135 120.1 . . ?
C136 C135 C134 119.7(3) . . ?
C136 C135 H135 120.1 . . ?
C135 C136 H136 119.9 . . ?
C135 C136 C137 120.3(3) . . ?
C137 C136 H136 119.9 . . ?
C132 C137 H137 119.8 . . ?
C136 C137 C132 120.4(3) . . ?
C136 C137 H137 119.8 . . ?
C139 C138 P131 118.3(2) . . ?
C143 C138 P131 123.0(3) . . ?
C143 C138 C139 118.6(3) . . ?
C138 C139 H139 119.9 . . ?
C140 C139 C138 120.2(3) . . ?
C140 C139 H139 119.9 . . ?
C139 C140 H140 119.8 . . ?
C141 C140 C139 120.4(4) . . ?
C141 C140 H140 119.8 . . ?
C140 C141 H141 120.0 . . ?
C140 C141 C142 120.0(4) . . ?
C142 C141 H141 120.0 . . ?
C141 C142 H142 119.9 . . ?
C141 C142 C143 120.1(4) . . ?
C143 C142 H142 119.9 . . ?
C138 C143 H143 119.7 . . ?
C142 C143 C138 120.6(3) . . ?
C142 C143 H143 119.7 . . ?
C145 C144 P131 119.0(2) . . ?
C149 C144 P131 121.9(2) . . ?
C149 C144 C145 118.8(3) . . ?
C144 C145 H145 119.6 . . ?
C146 C145 C144 120.8(3) . . ?
C146 C145 H145 119.6 . . ?
C145 C146 H146 119.9 . . ?
C145 C146 C147 120.1(3) . . ?
C147 C146 H146 119.9 . . ?
C146 C147 H147 120.2 . . ?
C148 C147 C146 119.6(3) . . ?
C148 C147 H147 120.2 . . ?
C147 C148 H148 119.7 . . ?
C147 C148 C149 120.5(3) . . ?
C149 C148 H148 119.7 . . ?
C144 C149 H149 119.9 . . ?
C148 C149 C144 120.2(3) . . ?
C148 C149 H149 119.9 . . ?
C153 C152 P151 122.2(2) . . ?
C153 C152 C157 118.8(3) . . ?
C157 C152 P151 119.0(2) . . ?
C152 C153 H153 119.9 . . ?
C152 C153 C154 120.2(3) . . ?
C154 C153 H153 119.9 . . ?
C153 C154 H154 119.8 . . ?
C155 C154 C153 120.4(3) . . ?
C155 C154 H154 119.8 . . ?
C154 C155 H155 120.2 . . ?
C154 C155 C156 119.7(3) . . ?
C156 C155 H155 120.2 . . ?
C155 C156 H156 119.7 . . ?
C155 C156 C157 120.6(3) . . ?
C157 C156 H156 119.7 . . ?
C152 C157 H157 119.8 . . ?
C156 C157 C152 120.4(3) . . ?
C156 C157 H157 119.8 . . ?
C159 C158 P151 121.0(3) . . ?
C159 C158 C163 118.2(3) . . ?
C163 C158 P151 120.4(3) . . ?
C158 C159 H159 119.8 . . ?
C158 C159 C160 120.4(4) . . ?
C160 C159 H159 119.8 . . ?
C159 C160 H160 119.6 . . ?
C161 C160 C159 120.8(5) . . ?
C161 C160 H160 119.6 . . ?
C160 C161 H161 120.2 . . ?
C160 C161 C162 119.6(4) . . ?
C162 C161 H161 120.2 . . ?
C161 C162 H162 119.5 . . ?
C161 C162 C163 120.9(5) . . ?
C163 C162 H162 119.5 . . ?
C158 C163 H163 120.0 . . ?
C162 C163 C158 120.0(5) . . ?
C162 C163 H163 120.0 . . ?
C165 C164 P151 116.2(2) . . ?
C165 C164 C169 118.7(3) . . ?
C169 C164 P151 125.1(3) . . ?
C164 C165 H165 119.5 . . ?
C164 C165 C166 120.9(4) . . ?
C166 C165 H165 119.5 . . ?
C165 C166 H166 120.2 . . ?
C167 C166 C165 119.7(4) . . ?
C167 C166 H166 120.2 . . ?
C166 C167 H167 120.1 . . ?
C168 C167 C166 119.8(4) . . ?
C168 C167 H167 120.1 . . ?
C167 C168 H168 119.6 . . ?
C167 C168 C169 120.7(4) . . ?
C169 C168 H168 119.6 . . ?
C164 C169 C168 120.2(4) . . ?
C164 C169 H169 119.9 . . ?
C168 C169 H169 119.9 . . ?
C402 C401 B400 119.5(2) . . ?
C406 C401 C402 115.4(2) . . ?
C406 C401 B400 124.6(2) . . ?
C401 C402 H402 118.8 . . ?
C403 C402 C401 122.4(3) . . ?
C403 C402 H402 118.8 . . ?
C402 C403 C404 120.9(3) . . ?
C402 C403 C407 119.4(3) . . ?
C404 C403 C407 119.7(3) . . ?
C403 C404 H404 121.1 . . ?
C405 C404 C403 117.9(3) . . ?
C405 C404 H404 121.1 . . ?
C404 C405 C406 120.9(3) . . ?
C404 C405 C408 119.7(3) . . ?
C406 C405 C408 119.3(3) . . ?
C401 C406 H406 118.8 . . ?
C405 C406 C401 122.4(3) . . ?
C405 C406 H406 118.8 . . ?
F301 C407 C403 112.4(2) . . ?
F302 C407 F301 105.5(3) . . ?
F302 C407 C403 112.5(3) . . ?
F303 C407 F301 107.2(3) . . ?
F303 C407 F302 106.1(3) . . ?
F303 C407 C403 112.6(3) . . ?
F304 C408 F305 106.0(3) . . ?
F304 C408 F306 107.0(3) . . ?
F304 C408 C405 113.1(2) . . ?
F305 C408 C405 112.3(3) . . ?
F306 C408 F305 105.4(2) . . ?
F306 C408 C405 112.6(3) . . ?
C410 C409 B400 121.4(2) . . ?
C414 C409 C410 115.9(2) . . ?
C414 C409 B400 122.3(2) . . ?
C409 C410 H410 118.8 . . ?
C411 C410 C409 122.3(3) . . ?
C411 C410 H410 118.8 . . ?
C410 C411 C415 119.0(3) . . ?
C412 C411 C410 120.8(3) . . ?
C412 C411 C415 120.2(3) . . ?
C411 C412 H412 120.8 . . ?
C411 C412 C413 118.3(3) . . ?
C413 C412 H412 120.8 . . ?
C412 C413 C414 120.6(3) . . ?
C412 C413 C416 119.3(3) . . ?
C414 C413 C416 120.0(3) . . ?
C409 C414 C413 122.0(3) . . ?
C409 C414 H414 119.0 . . ?
C413 C414 H414 119.0 . . ?
F307 C415 F309 104.4(3) . . ?
F307 C415 C411 112.5(3) . . ?
F308 C415 F307 107.3(4) . . ?
F308 C415 F309 106.6(3) . . ?
F308 C415 C411 112.9(3) . . ?
F309 C415 C411 112.6(3) . . ?
F310 C416 F312 102.1(4) . . ?
F310 C416 C413 115.6(3) . . ?
F311 C416 F310 105.8(4) . . ?
F311 C416 F312 102.8(4) . . ?
F311 C416 C413 116.0(3) . . ?
F312 C416 C413 112.8(3) . . ?
F410 C416 F412 104.4(5) . . ?
F410 C416 C413 113.9(3) . . ?
F411 C416 F410 110.0(5) . . ?
F411 C416 F412 104.6(5) . . ?
F411 C416 C413 113.6(4) . . ?
F412 C416 C413 109.5(4) . . ?
C418 C417 C422 115.9(2) . . ?
C418 C417 B400 121.7(2) . . ?
C422 C417 B400 121.8(2) . . ?
C417 C418 H418 118.9 . . ?
C419 C418 C417 122.1(3) . . ?
C419 C418 H418 118.9 . . ?
C418 C419 C423 119.7(3) . . ?
C420 C419 C418 120.9(3) . . ?
C420 C419 C423 119.4(3) . . ?
C419 C420 H420 120.9 . . ?
C421 C420 C419 118.1(3) . . ?
C421 C420 H420 120.9 . . ?
C420 C421 C422 121.0(3) . . ?
C420 C421 C424 119.2(3) . . ?
C422 C421 C424 119.8(3) . . ?
C417 C422 H422 119.0 . . ?
C421 C422 C417 121.9(3) . . ?
C421 C422 H422 119.0 . . ?
F313 C423 C419 110.2(4) . . ?
F314 C423 F313 103.8(4) . . ?
F314 C423 C419 113.5(4) . . ?
F315 C423 F313 106.1(5) . . ?
F315 C423 F314 108.3(5) . . ?
F315 C423 C419 114.2(4) . . ?
F413 C423 C419 109.8(4) . . ?
F414 C423 F413 105.1(5) . . ?
F414 C423 F415 108.9(5) . . ?
F414 C423 C419 115.0(4) . . ?
F415 C423 F413 103.9(4) . . ?
F415 C423 C419 113.3(5) . . ?
F316 C424 F317 108.6(4) . . ?
F316 C424 F318 104.7(4) . . ?
F316 C424 C421 115.3(3) . . ?
F317 C424 F318 103.9(4) . . ?
F317 C424 C421 112.1(3) . . ?
F318 C424 C421 111.4(3) . . ?
F416 C424 F417 109.0(5) . . ?
F416 C424 F418 104.7(5) . . ?
F416 C424 C421 116.6(4) . . ?
F417 C424 F418 103.0(5) . . ?
F417 C424 C421 112.4(4) . . ?
F418 C424 C421 110.0(4) . . ?
C426 C425 C430 115.4(2) . . ?
C426 C425 B400 125.0(2) . . ?
C430 C425 B400 119.3(2) . . ?
C425 C426 H426 119.0 . . ?
C427 C426 C425 122.0(2) . . ?
C427 C426 H426 119.0 . . ?
C426 C427 C431 118.4(2) . . ?
C428 C427 C426 121.4(3) . . ?
C428 C427 C431 120.2(2) . . ?
C427 C428 H428 121.2 . . ?
C427 C428 C429 117.6(3) . . ?
C429 C428 H428 121.2 . . ?
C428 C429 C430 121.1(3) . . ?
C428 C429 C432 120.8(2) . . ?
C430 C429 C432 118.1(2) . . ?
C425 C430 H430 118.8 . . ?
C429 C430 C425 122.5(3) . . ?
C429 C430 H430 118.8 . . ?
F319 C431 F321 105.2(4) . . ?
F319 C431 C427 113.6(4) . . ?
F320 C431 F319 106.8(4) . . ?
F320 C431 F321 105.1(4) . . ?
F320 C431 C427 113.3(4) . . ?
F321 C431 C427 112.1(4) . . ?
F419 C431 C427 112.4(4) . . ?
F420 C431 F419 104.8(5) . . ?
F420 C431 C427 112.9(4) . . ?
F421 C431 F419 105.6(5) . . ?
F421 C431 F420 106.9(5) . . ?
F421 C431 C427 113.6(4) . . ?
F322 C432 F324 104.4(4) . . ?
F322 C432 C429 114.1(4) . . ?
F323 C432 F322 108.6(4) . . ?
F323 C432 F324 104.4(4) . . ?
F323 C432 C429 114.5(3) . . ?
F324 C432 C429 109.9(3) . . ?
F422 C432 F423 107.9(5) . . ?
F422 C432 F424 105.3(5) . . ?
F422 C432 C429 115.3(4) . . ?
F423 C432 F424 104.5(5) . . ?
F423 C432 C429 113.9(4) . . ?
F424 C432 C429 109.0(4) . . ?
C401 B400 C409 103.6(2) . . ?
C401 B400 C417 111.4(2) . . ?
C409 B400 C417 112.2(2) . . ?
C425 B400 C401 114.8(2) . . ?
C425 B400 C409 111.5(2) . . ?
C425 B400 C417 103.6(2) . . ?
C202 C201 C206 115.5(2) . . ?
C202 C201 B200 125.0(2) . . ?
C206 C201 B200 119.0(2) . . ?
C201 C202 H202 119.0 . . ?
C203 C202 C201 122.0(3) . . ?
C203 C202 H202 119.0 . . ?
C202 C203 C207 119.9(3) . . ?
C204 C203 C202 121.1(3) . . ?
C204 C203 C207 119.0(3) . . ?
C203 C204 H204 121.0 . . ?
C205 C204 C203 118.0(3) . . ?
C205 C204 H204 121.0 . . ?
C204 C205 C206 120.8(3) . . ?
C204 C205 C208 120.1(3) . . ?
C206 C205 C208 119.1(3) . . ?
C201 C206 H206 118.7 . . ?
C205 C206 C201 122.5(3) . . ?
C205 C206 H206 118.7 . . ?
F101 C207 F102 100.6(4) . . ?
F101 C207 C203 114.4(3) . . ?
F102 C207 C203 110.9(3) . . ?
F103 C207 F101 110.5(4) . . ?
F103 C207 F102 104.0(4) . . ?
F103 C207 C203 115.0(3) . . ?
F201 C207 F202 101.2(4) . . ?
F201 C207 C203 114.1(4) . . ?
F202 C207 C203 110.0(3) . . ?
F203 C207 F201 110.4(5) . . ?
F203 C207 F202 104.1(5) . . ?
F203 C207 C203 115.6(4) . . ?
F104 C208 C205 112.8(3) . . ?
F105 C208 F104 105.6(3) . . ?
F105 C208 C205 112.7(3) . . ?
F106 C208 F104 107.0(3) . . ?
F106 C208 F105 105.8(3) . . ?
F106 C208 C205 112.5(3) . . ?
C210 C209 C214 115.9(3) . . ?
C210 C209 B200 122.3(2) . . ?
C214 C209 B200 121.5(2) . . ?
C209 C210 H210 118.9 . . ?
C211 C210 C209 122.1(3) . . ?
C211 C210 H210 118.9 . . ?
C210 C211 C215 120.3(3) . . ?
C212 C211 C210 120.8(3) . . ?
C212 C211 C215 118.9(3) . . ?
C211 C212 H212 120.9 . . ?
C213 C212 C211 118.2(3) . . ?
C213 C212 H212 120.9 . . ?
C212 C213 C214 121.0(3) . . ?
C212 C213 C216 120.9(3) . . ?
C214 C213 C216 118.1(3) . . ?
C209 C214 H214 119.0 . . ?
C213 C214 C209 122.0(3) . . ?
C213 C214 H214 119.0 . . ?
F107 C215 F108 105.2(3) . . ?
F107 C215 F109 106.1(4) . . ?
F107 C215 C211 113.1(3) . . ?
F108 C215 C211 113.6(3) . . ?
F109 C215 F108 104.5(3) . . ?
F109 C215 C211 113.5(3) . . ?
F110 C216 C213 112.5(3) . . ?
F111 C216 F110 108.7(4) . . ?
F111 C216 F112 106.0(4) . . ?
F111 C216 C213 114.3(3) . . ?
F112 C216 F110 102.4(3) . . ?
F112 C216 C213 112.2(3) . . ?
F210 C216 C213 110.2(4) . . ?
F211 C216 F210 103.2(6) . . ?
F211 C216 F212 109.5(5) . . ?
F211 C216 C213 117.0(5) . . ?
F212 C216 F210 99.9(5) . . ?
F212 C216 C213 115.1(4) . . ?
C218 C217 B200 123.8(2) . . ?
C222 C217 C218 115.3(3) . . ?
C222 C217 B200 120.6(2) . . ?
C217 C218 H218 118.9 . . ?
C219 C218 C217 122.2(3) . . ?
C219 C218 H218 118.9 . . ?
C218 C219 C223 118.5(3) . . ?
C220 C219 C218 121.1(3) . . ?
C220 C219 C223 120.4(3) . . ?
C219 C220 H220 121.0 . . ?
C219 C220 C221 117.9(3) . . ?
C221 C220 H220 121.0 . . ?
C220 C221 C224 120.2(3) . . ?
C222 C221 C220 120.8(3) . . ?
C222 C221 C224 119.0(3) . . ?
C217 C222 H222 118.7 . . ?
C221 C222 C217 122.6(3) . . ?
C221 C222 H222 118.7 . . ?
F113 C223 F114 105.4(3) . . ?
F113 C223 C219 113.0(3) . . ?
F114 C223 C219 112.1(3) . . ?
F115 C223 F113 108.2(3) . . ?
F115 C223 F114 104.7(3) . . ?
F115 C223 C219 112.9(3) . . ?
F116 C224 C221 112.1(3) . . ?
F117 C224 F116 103.6(4) . . ?
F117 C224 C221 111.4(4) . . ?
F118 C224 F116 106.0(4) . . ?
F118 C224 F117 108.2(4) . . ?
F118 C224 C221 114.8(4) . . ?
F216 C224 F217 101.5(5) . . ?
F216 C224 C221 113.0(4) . . ?
F217 C224 C221 110.1(5) . . ?
F218 C224 F216 107.4(5) . . ?
F218 C224 F217 106.7(5) . . ?
F218 C224 C221 116.9(4) . . ?
C226 C225 C230 116.2(3) . . ?
C226 C225 B200 122.8(2) . . ?
C230 C225 B200 120.7(3) . . ?
C225 C226 H226 119.0 . . ?
C227 C226 C225 121.9(3) . . ?
C227 C226 H226 119.0 . . ?
C226 C227 C231 119.0(3) . . ?
C228 C227 C226 120.9(3) . . ?
C228 C227 C231 120.1(3) . . ?
C227 C228 H228 120.9 . . ?
C229 C228 C227 118.3(3) . . ?
C229 C228 H228 120.9 . . ?
C228 C229 C230 121.1(3) . . ?
C228 C229 C232 120.1(3) . . ?
C230 C229 C232 118.8(3) . . ?
C225 C230 H230 119.2 . . ?
C229 C230 C225 121.7(3) . . ?
C229 C230 H230 119.2 . . ?
F119 C231 F120 106.4(4) . . ?
F119 C231 F121 106.2(4) . . ?
F119 C231 C227 114.1(3) . . ?
F120 C231 C227 111.5(4) . . ?
F121 C231 F120 105.3(4) . . ?
F121 C231 C227 112.8(4) . . ?
F219 C231 F220 104.7(5) . . ?
F219 C231 F221 107.6(5) . . ?
F219 C231 C227 114.2(5) . . ?
F220 C231 C227 110.4(5) . . ?
F221 C231 F220 104.5(5) . . ?
F221 C231 C227 114.6(4) . . ?
F122 C232 F123 103.4(4) . . ?
F122 C232 C229 112.8(4) . . ?
F123 C232 C229 111.6(3) . . ?
F124 C232 F122 109.2(4) . . ?
F124 C232 F123 103.9(4) . . ?
F124 C232 C229 115.0(4) . . ?
F222 C232 F223 105.2(5) . . ?
F222 C232 F224 108.9(6) . . ?
F222 C232 C229 114.6(5) . . ?
F223 C232 C229 109.8(5) . . ?
F224 C232 F223 103.1(5) . . ?
F224 C232 C229 114.2(5) . . ?
C201 B200 C209 104.3(2) . . ?
C201 B200 C225 111.2(2) . . ?
C209 B200 C225 111.5(2) . . ?
C217 B200 C201 114.9(2) . . ?
C217 B200 C209 110.8(2) . . ?
C217 B200 C225 104.3(2) . . ?
C90 C90 H90A 109.1 2_677 . ?
C90 C90 H90B 109.1 2_677 . ?
C90 C90 C91 112.7(7) 2_677 . ?
H90A C90 H90B 107.8 . . ?
C91 C90 H90A 109.1 . . ?
C91 C90 H90B 109.1 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 C92 110.6(7) . . ?
H91A C91 H91B 108.1 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C93 C93 H93A 109.5 2_566 . ?
C93 C93 H93B 109.5 2_566 . ?
C93 C93 C94 110.8(7) 2_566 . ?
H93A C93 H93B 108.1 . . ?
C94 C93 H93A 109.5 . . ?
C94 C93 H93B 109.5 . . ?
C93 C94 H94A 110.3 . . ?
C93 C94 H94B 110.3 . . ?
C93 C94 C95 107.2(6) . . ?
H94A C94 H94B 108.5 . . ?
C95 C94 H94A 110.3 . . ?
C95 C94 H94B 110.3 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?

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
Ir1 P31 C32 C33 -14.7(3) . . . . ?
Ir1 P31 C32 C37 162.7(2) . . . . ?
Ir1 P31 C38 C39 -57.6(3) . . . . ?
Ir1 P31 C38 C43 117.2(3) . . . . ?
Ir1 P31 C44 C45 -68.5(3) . . . . ?
Ir1 P31 C44 C49 108.8(3) . . . . ?
Ir1 P51 C52 C53 24.0(3) . . . . ?
Ir1 P51 C52 C57 -156.9(2) . . . . ?
Ir1 P51 C58 C59 86.1(3) . . . . ?
Ir1 P51 C58 C63 -84.6(3) . . . . ?
Ir1 P51 C64 C65 -21.5(3) . . . . ?
Ir1 P51 C64 C69 160.6(3) . . . . ?
Ir1 N2 C3 C4 179.0(3) . . . . ?
Ir1 N2 C7 C6 -178.3(3) . . . . ?
Ir1 N2 C7 C8 1.7(3) . . . . ?
Ir1 N13 C8 C7 4.5(3) . . . . ?
Ir1 N13 C8 C9 -174.6(2) . . . . ?
Ir1 N13 C12 C11 175.0(3) . . . . ?
P31 C32 C33 C34 176.3(3) . . . . ?
P31 C32 C37 C36 -177.1(3) . . . . ?
P31 C38 C39 C40 176.4(3) . . . . ?
P31 C38 C43 C42 -174.1(3) . . . . ?
P31 C44 C45 C46 177.3(3) . . . . ?
P31 C44 C49 C48 -177.3(3) . . . . ?
P51 C52 C53 C54 -178.7(2) . . . . ?
P51 C52 C57 C56 178.8(3) . . . . ?
P51 C58 C59 C60 -172.6(3) . . . . ?
P51 C58 C63 C62 172.2(3) . . . . ?
P51 C64 C65 C66 -178.6(3) . . . . ?
P51 C64 C69 C68 178.7(3) . . . . ?
N2 C3 C4 C5 -0.6(6) . . . . ?
N2 C7 C8 N13 -4.1(4) . . . . ?
N2 C7 C8 C9 174.9(3) . . . . ?
N13 C8 C9 C10 -1.2(5) . . . . ?
C3 N2 C7 C6 1.1(5) . . . . ?
C3 N2 C7 C8 -178.9(3) . . . . ?
C3 C4 C5 C6 0.8(7) . . . . ?
C4 C5 C6 C7 0.0(6) . . . . ?
C5 C6 C7 N2 -0.9(5) . . . . ?
C5 C6 C7 C8 179.0(4) . . . . ?
C6 C7 C8 N13 175.9(3) . . . . ?
C6 C7 C8 C9 -5.1(5) . . . . ?
C7 N2 C3 C4 -0.3(5) . . . . ?
C7 C8 C9 C10 179.8(3) . . . . ?
C8 N13 C12 C11 -2.3(5) . . . . ?
C8 C9 C10 C11 -1.5(6) . . . . ?
C9 C10 C11 C12 2.2(6) . . . . ?
C10 C11 C12 N13 -0.3(5) . . . . ?
C12 N13 C8 C7 -177.9(3) . . . . ?
C12 N13 C8 C9 3.0(4) . . . . ?
C32 P31 C38 C39 174.7(3) . . . . ?
C32 P31 C38 C43 -10.5(3) . . . . ?
C32 P31 C44 C45 57.5(3) . . . . ?
C32 P31 C44 C49 -125.2(3) . . . . ?
C32 C33 C34 C35 0.7(6) . . . . ?
C33 C32 C37 C36 0.5(6) . . . . ?
C33 C34 C35 C36 0.5(7) . . . . ?
C34 C35 C36 C37 -1.3(7) . . . . ?
C35 C36 C37 C32 0.8(7) . . . . ?
C37 C32 C33 C34 -1.2(6) . . . . ?
C38 P31 C32 C33 110.3(3) . . . . ?
C38 P31 C32 C37 -72.3(3) . . . . ?
C38 P31 C44 C45 167.1(3) . . . . ?
C38 P31 C44 C49 -15.6(3) . . . . ?
C38 C39 C40 C41 -3.1(6) . . . . ?
C39 C38 C43 C42 0.8(5) . . . . ?
C39 C40 C41 C42 2.8(7) . . . . ?
C40 C41 C42 C43 -0.7(7) . . . . ?
C41 C42 C43 C38 -1.1(6) . . . . ?
C43 C38 C39 C40 1.3(5) . . . . ?
C44 P31 C32 C33 -139.8(3) . . . . ?
C44 P31 C32 C37 37.7(3) . . . . ?
C44 P31 C38 C39 68.5(3) . . . . ?
C44 P31 C38 C43 -116.6(3) . . . . ?
C44 C45 C46 C47 0.2(6) . . . . ?
C45 C44 C49 C48 -0.1(5) . . . . ?
C45 C46 C47 C48 0.0(6) . . . . ?
C46 C47 C48 C49 -0.2(7) . . . . ?
C47 C48 C49 C44 0.3(6) . . . . ?
C49 C44 C45 C46 -0.2(5) . . . . ?
C52 P51 C58 C59 -39.0(3) . . . . ?
C52 P51 C58 C63 150.3(3) . . . . ?
C52 P51 C64 C65 106.0(3) . . . . ?
C52 P51 C64 C69 -71.8(3) . . . . ?
C52 C53 C54 C55 -0.4(5) . . . . ?
C53 C52 C57 C56 -2.2(5) . . . . ?
C53 C54 C55 C56 -1.5(5) . . . . ?
C54 C55 C56 C57 1.6(5) . . . . ?
C55 C56 C57 C52 0.3(5) . . . . ?
C57 C52 C53 C54 2.3(5) . . . . ?
C58 P51 C52 C53 146.6(2) . . . . ?
C58 P51 C52 C57 -34.3(3) . . . . ?
C58 P51 C64 C65 -144.6(3) . . . . ?
C58 P51 C64 C69 37.6(3) . . . . ?
C58 C59 C60 C61 1.4(7) . . . . ?
C59 C58 C63 C62 1.4(6) . . . . ?
C59 C60 C61 C62 -0.1(8) . . . . ?
C60 C61 C62 C63 -0.5(8) . . . . ?
C61 C62 C63 C58 -0.2(7) . . . . ?
C63 C58 C59 C60 -2.0(5) . . . . ?
C64 P51 C52 C53 -104.6(3) . . . . ?
C64 P51 C52 C57 74.5(3) . . . . ?
C64 P51 C58 C59 -147.2(3) . . . . ?
C64 P51 C58 C63 42.1(3) . . . . ?
C64 C65 C66 C67 0.0(6) . . . . ?
C65 C64 C69 C68 0.8(6) . . . . ?
C65 C66 C67 C68 0.5(7) . . . . ?
C66 C67 C68 C69 -0.4(7) . . . . ?
C67 C68 C69 C64 -0.3(7) . . . . ?
C69 C64 C65 C66 -0.7(5) . . . . ?
Ir11 P131 C132 C133 -21.8(3) . . . . ?
Ir11 P131 C132 C137 161.1(3) . . . . ?
Ir11 P131 C138 C139 -46.1(3) . . . . ?
Ir11 P131 C138 C143 138.0(3) . . . . ?
Ir11 P131 C144 C145 -66.0(3) . . . . ?
Ir11 P131 C144 C149 107.8(2) . . . . ?
Ir11 P151 C152 C153 7.4(3) . . . . ?
Ir11 P151 C152 C157 -172.7(2) . . . . ?
Ir11 P151 C158 C159 -98.9(3) . . . . ?
Ir11 P151 C158 C163 74.3(3) . . . . ?
Ir11 P151 C164 C165 50.8(3) . . . . ?
Ir11 P151 C164 C169 -131.6(3) . . . . ?
Ir11 N102 C103 C104 -179.5(3) . . . . ?
Ir11 N102 C107 C106 178.9(2) . . . . ?
Ir11 N102 C107 C108 -3.6(3) . . . . ?
Ir11 N113 C108 C107 11.0(3) . . . . ?
Ir11 N113 C108 C109 -170.6(2) . . . . ?
Ir11 N113 C112 C111 169.7(3) . . . . ?
P131 C132 C133 C134 -176.1(3) . . . . ?
P131 C132 C137 C136 176.3(3) . . . . ?
P131 C138 C139 C140 -178.5(3) . . . . ?
P131 C138 C143 C142 177.3(3) . . . . ?
P131 C144 C145 C146 174.4(3) . . . . ?
P131 C144 C149 C148 -174.0(3) . . . . ?
P151 C152 C153 C154 -179.2(3) . . . . ?
P151 C152 C157 C156 -179.8(3) . . . . ?
P151 C158 C159 C160 173.4(3) . . . . ?
P151 C158 C163 C162 -173.1(3) . . . . ?
P151 C164 C165 C166 176.9(3) . . . . ?
P151 C164 C169 C168 -176.7(3) . . . . ?
N102 C103 C104 C105 0.4(6) . . . . ?
N102 C107 C108 N113 -5.0(4) . . . . ?
N102 C107 C108 C109 176.6(3) . . . . ?
N113 C108 C109 C110 -0.5(5) . . . . ?
C103 N102 C107 C106 -1.2(4) . . . . ?
C103 N102 C107 C108 176.3(3) . . . . ?
C103 C104 C105 C106 -0.9(6) . . . . ?
C104 C105 C106 C107 0.4(6) . . . . ?
C105 C106 C107 N102 0.7(5) . . . . ?
C105 C106 C107 C108 -176.6(3) . . . . ?
C106 C107 C108 N113 172.4(3) . . . . ?
C106 C107 C108 C109 -5.9(5) . . . . ?
C107 N102 C103 C104 0.7(5) . . . . ?
C107 C108 C109 C110 177.8(3) . . . . ?
C108 N113 C112 C111 -4.1(5) . . . . ?
C108 C109 C110 C111 -2.8(5) . . . . ?
C109 C110 C111 C112 2.7(5) . . . . ?
C110 C111 C112 N113 0.8(6) . . . . ?
C112 N113 C108 C107 -174.5(3) . . . . ?
C112 N113 C108 C109 3.9(4) . . . . ?
C132 P131 C138 C139 81.8(3) . . . . ?
C132 P131 C138 C143 -94.1(3) . . . . ?
C132 P131 C144 C145 166.9(2) . . . . ?
C132 P131 C144 C149 -19.3(3) . . . . ?
C132 C133 C134 C135 -0.4(6) . . . . ?
C133 C132 C137 C136 -0.9(6) . . . . ?
C133 C134 C135 C136 -0.4(6) . . . . ?
C134 C135 C136 C137 0.6(6) . . . . ?
C135 C136 C137 C132 0.1(6) . . . . ?
C137 C132 C133 C134 1.0(5) . . . . ?
C138 P131 C132 C133 -148.5(3) . . . . ?
C138 P131 C132 C137 34.3(3) . . . . ?
C138 P131 C144 C145 60.0(3) . . . . ?
C138 P131 C144 C149 -126.2(3) . . . . ?
C138 C139 C140 C141 1.1(6) . . . . ?
C139 C138 C143 C142 1.4(5) . . . . ?
C139 C140 C141 C142 1.3(7) . . . . ?
C140 C141 C142 C143 -2.4(7) . . . . ?
C141 C142 C143 C138 1.0(7) . . . . ?
C143 C138 C139 C140 -2.4(5) . . . . ?
C144 P131 C132 C133 102.7(3) . . . . ?
C144 P131 C132 C137 -74.4(3) . . . . ?
C144 P131 C138 C139 -170.7(3) . . . . ?
C144 P131 C138 C143 13.4(3) . . . . ?
C144 C145 C146 C147 -0.4(5) . . . . ?
C145 C144 C149 C148 -0.2(5) . . . . ?
C145 C146 C147 C148 0.2(5) . . . . ?
C146 C147 C148 C149 -0.1(6) . . . . ?
C147 C148 C149 C144 0.1(5) . . . . ?
C149 C144 C145 C146 0.3(5) . . . . ?
C152 P151 C158 C159 26.6(3) . . . . ?
C152 P151 C158 C163 -160.2(3) . . . . ?
C152 P151 C164 C165 -76.7(3) . . . . ?
C152 P151 C164 C169 100.9(3) . . . . ?
C152 C153 C154 C155 -1.1(5) . . . . ?
C153 C152 C157 C156 0.0(5) . . . . ?
C153 C154 C155 C156 0.2(6) . . . . ?
C154 C155 C156 C157 0.8(6) . . . . ?
C155 C156 C157 C152 -0.9(5) . . . . ?
C157 C152 C153 C154 1.0(5) . . . . ?
C158 P151 C152 C153 -115.1(3) . . . . ?
C158 P151 C152 C157 64.8(3) . . . . ?
C158 P151 C164 C165 175.8(3) . . . . ?
C158 P151 C164 C169 -6.7(3) . . . . ?
C158 C159 C160 C161 -0.4(6) . . . . ?
C159 C158 C163 C162 0.3(5) . . . . ?
C159 C160 C161 C162 0.5(7) . . . . ?
C160 C161 C162 C163 -0.2(7) . . . . ?
C161 C162 C163 C158 -0.3(6) . . . . ?
C163 C158 C159 C160 0.0(5) . . . . ?
C164 P151 C152 C153 135.9(3) . . . . ?
C164 P151 C152 C157 -44.3(3) . . . . ?
C164 P151 C158 C159 132.5(3) . . . . ?
C164 P151 C158 C163 -54.3(3) . . . . ?
C164 C165 C166 C167 0.6(7) . . . . ?
C165 C164 C169 C168 0.8(5) . . . . ?
C165 C166 C167 C168 -0.3(7) . . . . ?
C166 C167 C168 C169 0.3(6) . . . . ?
C167 C168 C169 C164 -0.5(6) . . . . ?
C169 C164 C165 C166 -0.9(6) . . . . ?
C401 C402 C403 C404 -3.5(4) . . . . ?
C401 C402 C403 C407 175.8(3) . . . . ?
C402 C401 C406 C405 3.4(4) . . . . ?
C402 C401 B400 C409 73.7(3) . . . . ?
C402 C401 B400 C417 -47.1(3) . . . . ?
C402 C401 B400 C425 -164.5(2) . . . . ?
C402 C403 C404 C405 3.2(4) . . . . ?
C402 C403 C407 F301 -34.2(4) . . . . ?
C402 C403 C407 F302 84.8(3) . . . . ?
C402 C403 C407 F303 -155.4(3) . . . . ?
C403 C404 C405 C406 0.2(4) . . . . ?
C403 C404 C405 C408 177.5(3) . . . . ?
C404 C403 C407 F301 145.2(3) . . . . ?
C404 C403 C407 F302 -95.9(3) . . . . ?
C404 C403 C407 F303 24.0(4) . . . . ?
C404 C405 C406 C401 -3.7(4) . . . . ?
C404 C405 C408 F304 146.9(3) . . . . ?
C404 C405 C408 F305 27.0(4) . . . . ?
C404 C405 C408 F306 -91.7(3) . . . . ?
C406 C401 C402 C403 0.2(4) . . . . ?
C406 C401 B400 C409 -98.3(3) . . . . ?
C406 C401 B400 C417 140.9(3) . . . . ?
C406 C401 B400 C425 23.6(4) . . . . ?
C406 C405 C408 F304 -35.8(4) . . . . ?
C406 C405 C408 F305 -155.7(3) . . . . ?
C406 C405 C408 F306 85.6(3) . . . . ?
C407 C403 C404 C405 -176.1(3) . . . . ?
C408 C405 C406 C401 179.1(3) . . . . ?
C409 C410 C411 C412 0.9(4) . . . . ?
C409 C410 C411 C415 179.6(3) . . . . ?
C410 C409 C414 C413 -0.8(4) . . . . ?
C410 C409 B400 C401 -83.5(3) . . . . ?
C410 C409 B400 C417 36.8(3) . . . . ?
C410 C409 B400 C425 152.5(2) . . . . ?
C410 C411 C412 C413 -0.2(4) . . . . ?
C410 C411 C415 F307 43.4(4) . . . . ?
C410 C411 C415 F308 -78.3(4) . . . . ?
C410 C411 C415 F309 161.0(3) . . . . ?
C411 C412 C413 C414 -0.9(4) . . . . ?
C411 C412 C413 C416 178.7(3) . . . . ?
C412 C411 C415 F307 -137.9(3) . . . . ?
C412 C411 C415 F308 100.5(4) . . . . ?
C412 C411 C415 F309 -20.3(4) . . . . ?
C412 C413 C414 C409 1.5(4) . . . . ?
C412 C413 C416 F310 -26.0(6) . . . . ?
C412 C413 C416 F311 98.8(6) . . . . ?
C412 C413 C416 F312 -143.0(5) . . . . ?
C412 C413 C416 F410 150.8(6) . . . . ?
C412 C413 C416 F411 -82.2(7) . . . . ?
C412 C413 C416 F412 34.3(6) . . . . ?
C414 C409 C410 C411 -0.4(4) . . . . ?
C414 C409 B400 C401 89.3(3) . . . . ?
C414 C409 B400 C417 -150.4(2) . . . . ?
C414 C409 B400 C425 -34.7(3) . . . . ?
C414 C413 C416 F310 153.6(5) . . . . ?
C414 C413 C416 F311 -81.6(6) . . . . ?
C414 C413 C416 F312 36.7(5) . . . . ?
C414 C413 C416 F410 -29.5(7) . . . . ?
C414 C413 C416 F411 97.4(7) . . . . ?
C414 C413 C416 F412 -146.0(6) . . . . ?
C415 C411 C412 C413 -179.0(3) . . . . ?
C416 C413 C414 C409 -178.1(3) . . . . ?
C417 C418 C419 C420 -0.3(4) . . . . ?
C417 C418 C419 C423 -179.7(3) . . . . ?
C418 C417 C422 C421 -0.3(4) . . . . ?
C418 C417 B400 C401 -34.4(3) . . . . ?
C418 C417 B400 C409 -150.0(2) . . . . ?
C418 C417 B400 C425 89.6(3) . . . . ?
C418 C419 C420 C421 -0.5(5) . . . . ?
C418 C419 C423 F313 -45.8(6) . . . . ?
C418 C419 C423 F314 -161.8(6) . . . . ?
C418 C419 C423 F315 73.4(8) . . . . ?
C418 C419 C423 F413 101.7(6) . . . . ?
C418 C419 C423 F414 -16.5(9) . . . . ?
C418 C419 C423 F415 -142.7(6) . . . . ?
C419 C420 C421 C422 0.9(5) . . . . ?
C419 C420 C421 C424 -179.8(3) . . . . ?
C420 C419 C423 F313 134.8(5) . . . . ?
C420 C419 C423 F314 18.8(7) . . . . ?
C420 C419 C423 F315 -106.0(8) . . . . ?
C420 C419 C423 F413 -77.7(6) . . . . ?
C420 C419 C423 F414 164.1(9) . . . . ?
C420 C419 C423 F415 37.9(7) . . . . ?
C420 C421 C422 C417 -0.5(5) . . . . ?
C420 C421 C424 F316 11.1(6) . . . . ?
C420 C421 C424 F317 -114.0(5) . . . . ?
C420 C421 C424 F318 130.2(5) . . . . ?
C420 C421 C424 F416 -167.8(8) . . . . ?
C420 C421 C424 F417 65.3(8) . . . . ?
C420 C421 C424 F418 -48.8(8) . . . . ?
C422 C417 C418 C419 0.7(4) . . . . ?
C422 C417 B400 C401 154.3(2) . . . . ?
C422 C417 B400 C409 38.7(3) . . . . ?
C422 C417 B400 C425 -81.7(3) . . . . ?
C422 C421 C424 F316 -169.6(5) . . . . ?
C422 C421 C424 F317 65.4(5) . . . . ?
C422 C421 C424 F318 -50.5(5) . . . . ?
C422 C421 C424 F416 11.6(8) . . . . ?
C422 C421 C424 F417 -115.3(8) . . . . ?
C422 C421 C424 F418 130.6(8) . . . . ?
C423 C419 C420 C421 178.9(3) . . . . ?
C424 C421 C422 C417 -179.8(3) . . . . ?
C425 C426 C427 C428 -2.8(4) . . . . ?
C425 C426 C427 C431 175.6(2) . . . . ?
C426 C425 C430 C429 -1.0(4) . . . . ?
C426 C425 B400 C401 28.5(4) . . . . ?
C426 C425 B400 C409 146.0(2) . . . . ?
C426 C425 B400 C417 -93.2(3) . . . . ?
C426 C427 C428 C429 0.4(4) . . . . ?
C426 C427 C431 F319 -159.3(6) . . . . ?
C426 C427 C431 F320 78.6(8) . . . . ?
C426 C427 C431 F321 -40.2(7) . . . . ?
C426 C427 C431 F419 56.2(9) . . . . ?
C426 C427 C431 F420 -62.1(10) . . . . ?
C426 C427 C431 F421 175.9(11) . . . . ?
C427 C428 C429 C430 1.6(4) . . . . ?
C427 C428 C429 C432 -178.3(3) . . . . ?
C428 C427 C431 F319 19.2(6) . . . . ?
C428 C427 C431 F320 -102.9(8) . . . . ?
C428 C427 C431 F321 138.3(7) . . . . ?
C428 C427 C431 F419 -125.4(8) . . . . ?
C428 C427 C431 F420 116.3(9) . . . . ?
C428 C427 C431 F421 -5.6(11) . . . . ?
C428 C429 C430 C425 -1.3(4) . . . . ?
C428 C429 C432 F322 10.8(7) . . . . ?
C428 C429 C432 F323 136.7(6) . . . . ?
C428 C429 C432 F324 -106.1(7) . . . . ?
C428 C429 C432 F422 -142.3(8) . . . . ?
C428 C429 C432 F423 -16.7(8) . . . . ?
C428 C429 C432 F424 99.6(9) . . . . ?
C430 C425 C426 C427 3.0(4) . . . . ?
C430 C425 B400 C401 -157.4(2) . . . . ?
C430 C425 B400 C409 -40.0(3) . . . . ?
C430 C425 B400 C417 80.8(3) . . . . ?
C430 C429 C432 F322 -169.1(6) . . . . ?
C430 C429 C432 F323 -43.1(6) . . . . ?
C430 C429 C432 F324 74.0(7) . . . . ?
C430 C429 C432 F422 37.8(8) . . . . ?
C430 C429 C432 F423 163.5(8) . . . . ?
C430 C429 C432 F424 -80.3(9) . . . . ?
C431 C427 C428 C429 -178.0(3) . . . . ?
C432 C429 C430 C425 178.5(3) . . . . ?
B400 C401 C402 C403 -172.5(2) . . . . ?
B400 C401 C406 C405 175.6(2) . . . . ?
B400 C409 C410 C411 172.8(3) . . . . ?
B400 C409 C414 C413 -173.9(2) . . . . ?
B400 C417 C418 C419 -171.1(3) . . . . ?
B400 C417 C422 C421 171.5(3) . . . . ?
B400 C425 C426 C427 177.2(2) . . . . ?
B400 C425 C430 C429 -175.5(3) . . . . ?
C201 C202 C203 C204 2.5(5) . . . . ?
C201 C202 C203 C207 -179.0(3) . . . . ?
C202 C201 C206 C205 -0.4(4) . . . . ?
C202 C201 B200 C209 98.8(3) . . . . ?
C202 C201 B200 C217 -22.7(4) . . . . ?
C202 C201 B200 C225 -140.9(3) . . . . ?
C202 C203 C204 C205 -0.4(5) . . . . ?
C202 C203 C207 F101 158.5(5) . . . . ?
C202 C203 C207 F102 45.6(5) . . . . ?
C202 C203 C207 F103 -72.1(6) . . . . ?
C202 C203 C207 F201 -25.8(7) . . . . ?
C202 C203 C207 F202 -138.7(6) . . . . ?
C202 C203 C207 F203 103.8(7) . . . . ?
C203 C204 C205 C206 -2.0(4) . . . . ?
C203 C204 C205 C208 176.1(3) . . . . ?
C204 C203 C207 F101 -23.0(6) . . . . ?
C204 C203 C207 F102 -135.9(4) . . . . ?
C204 C203 C207 F103 106.5(6) . . . . ?
C204 C203 C207 F201 152.7(6) . . . . ?
C204 C203 C207 F202 39.8(6) . . . . ?
C204 C203 C207 F203 -77.6(8) . . . . ?
C204 C205 C206 C201 2.4(4) . . . . ?
C204 C205 C208 F104 -14.2(4) . . . . ?
C204 C205 C208 F105 105.2(4) . . . . ?
C204 C205 C208 F106 -135.4(3) . . . . ?
C206 C201 C202 C203 -2.0(4) . . . . ?
C206 C201 B200 C209 -72.9(3) . . . . ?
C206 C201 B200 C217 165.6(2) . . . . ?
C206 C201 B200 C225 47.4(3) . . . . ?
C206 C205 C208 F104 164.0(3) . . . . ?
C206 C205 C208 F105 -76.6(4) . . . . ?
C206 C205 C208 F106 42.8(4) . . . . ?
C207 C203 C204 C205 -178.9(3) . . . . ?
C208 C205 C206 C201 -175.7(3) . . . . ?
C209 C210 C211 C212 -0.2(5) . . . . ?
C209 C210 C211 C215 177.4(3) . . . . ?
C210 C209 C214 C213 0.3(4) . . . . ?
C210 C209 B200 C201 -86.5(3) . . . . ?
C210 C209 B200 C217 37.6(3) . . . . ?
C210 C209 B200 C225 153.4(3) . . . . ?
C210 C211 C212 C213 0.2(5) . . . . ?
C210 C211 C215 F107 -92.6(4) . . . . ?
C210 C211 C215 F108 147.6(3) . . . . ?
C210 C211 C215 F109 28.4(5) . . . . ?
C211 C212 C213 C214 0.1(5) . . . . ?
C211 C212 C213 C216 179.6(3) . . . . ?
C212 C211 C215 F107 85.0(4) . . . . ?
C212 C211 C215 F108 -34.8(5) . . . . ?
C212 C211 C215 F109 -154.0(3) . . . . ?
C212 C213 C214 C209 -0.3(5) . . . . ?
C212 C213 C216 F110 14.4(5) . . . . ?
C212 C213 C216 F111 -110.2(5) . . . . ?
C212 C213 C216 F112 129.2(4) . . . . ?
C212 C213 C216 F210 -143.2(7) . . . . ?
C212 C213 C216 F211 99.4(9) . . . . ?
C212 C213 C216 F212 -31.2(8) . . . . ?
C214 C209 C210 C211 -0.1(4) . . . . ?
C214 C209 B200 C201 87.2(3) . . . . ?
C214 C209 B200 C217 -148.6(3) . . . . ?
C214 C209 B200 C225 -32.9(4) . . . . ?
C214 C213 C216 F110 -166.1(4) . . . . ?
C214 C213 C216 F111 69.3(5) . . . . ?
C214 C213 C216 F112 -51.3(4) . . . . ?
C214 C213 C216 F210 36.3(7) . . . . ?
C214 C213 C216 F211 -81.1(9) . . . . ?
C214 C213 C216 F212 148.3(7) . . . . ?
C215 C211 C212 C213 -177.4(3) . . . . ?
C216 C213 C214 C209 -179.8(3) . . . . ?
C217 C218 C219 C220 3.2(5) . . . . ?
C217 C218 C219 C223 -176.3(3) . . . . ?
C218 C217 C222 C221 0.5(4) . . . . ?
C218 C217 B200 C201 -31.4(4) . . . . ?
C218 C217 B200 C209 -149.2(3) . . . . ?
C218 C217 B200 C225 90.7(3) . . . . ?
C218 C219 C220 C221 -0.4(5) . . . . ?
C218 C219 C223 F113 167.6(3) . . . . ?
C218 C219 C223 F114 48.6(4) . . . . ?
C218 C219 C223 F115 -69.3(4) . . . . ?
C219 C220 C221 C222 -2.2(5) . . . . ?
C219 C220 C221 C224 178.6(3) . . . . ?
C220 C219 C223 F113 -11.9(5) . . . . ?
C220 C219 C223 F114 -130.9(3) . . . . ?
C220 C219 C223 F115 111.2(4) . . . . ?
C220 C221 C222 C217 2.2(5) . . . . ?
C220 C221 C224 F116 -25.6(6) . . . . ?
C220 C221 C224 F117 90.0(7) . . . . ?
C220 C221 C224 F118 -146.5(6) . . . . ?
C220 C221 C224 F216 136.2(7) . . . . ?
C220 C221 C224 F217 -111.1(8) . . . . ?
C220 C221 C224 F218 10.8(10) . . . . ?
C222 C217 C218 C219 -3.2(4) . . . . ?
C222 C217 B200 C201 155.1(3) . . . . ?
C222 C217 B200 C209 37.2(3) . . . . ?
C222 C217 B200 C225 -82.9(3) . . . . ?
C222 C221 C224 F116 155.2(5) . . . . ?
C222 C221 C224 F117 -89.2(7) . . . . ?
C222 C221 C224 F118 34.3(7) . . . . ?
C222 C221 C224 F216 -43.0(7) . . . . ?
C222 C221 C224 F217 69.7(8) . . . . ?
C222 C221 C224 F218 -168.4(9) . . . . ?
C223 C219 C220 C221 179.1(3) . . . . ?
C224 C221 C222 C217 -178.6(3) . . . . ?
C225 C226 C227 C228 -1.3(5) . . . . ?
C225 C226 C227 C231 -179.8(3) . . . . ?
C226 C225 C230 C229 0.1(4) . . . . ?
C226 C225 B200 C201 26.7(4) . . . . ?
C226 C225 B200 C209 142.6(3) . . . . ?
C226 C225 B200 C217 -97.7(3) . . . . ?
C226 C227 C228 C229 0.6(5) . . . . ?
C226 C227 C231 F119 52.3(8) . . . . ?
C226 C227 C231 F120 -68.2(7) . . . . ?
C226 C227 C231 F121 173.6(6) . . . . ?
C226 C227 C231 F219 -161.5(10) . . . . ?
C226 C227 C231 F220 80.9(10) . . . . ?
C226 C227 C231 F221 -36.7(12) . . . . ?
C227 C228 C229 C230 0.5(5) . . . . ?
C227 C228 C229 C232 -177.5(3) . . . . ?
C228 C227 C231 F119 -126.2(8) . . . . ?
C228 C227 C231 F120 113.3(7) . . . . ?
C228 C227 C231 F121 -5.0(7) . . . . ?
C228 C227 C231 F219 20.0(11) . . . . ?
C228 C227 C231 F220 -97.6(10) . . . . ?
C228 C227 C231 F221 144.8(12) . . . . ?
C228 C229 C230 C225 -0.8(5) . . . . ?
C228 C229 C232 F122 113.7(6) . . . . ?
C228 C229 C232 F123 -130.4(5) . . . . ?
C228 C229 C232 F124 -12.4(7) . . . . ?
C228 C229 C232 F222 -90.2(12) . . . . ?
C228 C229 C232 F223 28.1(11) . . . . ?
C228 C229 C232 F224 143.3(10) . . . . ?
C230 C225 C226 C227 0.9(4) . . . . ?
C230 C225 B200 C201 -160.3(3) . . . . ?
C230 C225 B200 C209 -44.4(3) . . . . ?
C230 C225 B200 C217 75.3(3) . . . . ?
C230 C229 C232 F122 -64.3(6) . . . . ?
C230 C229 C232 F123 51.6(6) . . . . ?
C230 C229 C232 F124 169.6(7) . . . . ?
C230 C229 C232 F222 91.8(12) . . . . ?
C230 C229 C232 F223 -150.0(10) . . . . ?
C230 C229 C232 F224 -34.8(11) . . . . ?
C231 C227 C228 C229 179.1(3) . . . . ?
C232 C229 C230 C225 177.2(3) . . . . ?
B200 C201 C202 C203 -174.0(3) . . . . ?
B200 C201 C206 C205 172.1(2) . . . . ?
B200 C209 C210 C211 174.0(3) . . . . ?
B200 C209 C214 C213 -173.8(3) . . . . ?
B200 C217 C218 C219 -177.1(3) . . . . ?
B200 C217 C222 C221 174.6(3) . . . . ?
B200 C225 C226 C227 174.1(3) . . . . ?
B200 C225 C230 C229 -173.3(3) . . . . ?
C90 C90 C91 C92 178.8(7) 2_677 . . . ?
C93 C93 C94 C95 -177.4(6) 2_566 . . . ?

_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 1.543
_oxdiff_exptl_absorpt_empirical_full_min 0.570
####################################################################### 
# 
# 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_0215abc16
_database_code_depnum_ccdc_archive 'CCDC 1563159'
_audit_update_record             
;
2017-07-19 deposited with the CCDC.
2017-08-15 downloaded from the CCDC.
;
#====================================================================

_audit_creation_date             2017-04-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C46 H40 N2 P2 Rh, C32 H12 B F24'
_chemical_formula_sum            'C78 H52 B F24 N2 P2 Rh'
_chemical_formula_weight         1648.87
_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'
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'
Rh Rh -1.1178 0.9187 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   25.6830(8)
_cell_length_b                   8.80488(10)
_cell_length_c                   22.6553(7)
_cell_angle_alpha                90
_cell_angle_beta                 135.530(6)
_cell_angle_gamma                90
_cell_volume                     3589.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    33917
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.9700
_cell_measurement_theta_min      3.2080
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1660
_exptl_crystal_recrystallization_method 
'Crystals grown from CH2Cl2-pentane at 293 K'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43947
_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         3.013
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00 113.00   1.00   10.00    --   23.48   0.00 150.00  179
  2  ω    -25.00  65.00   1.00   10.00    --   23.48 -99.00 -30.00   90
  3  ω   -114.00 -57.00   1.00   10.00    --  -24.42-178.00 120.00   57
  4  ω     -3.00  99.00   1.00   10.00    --   23.48  38.00 -60.00  102
  5  ω     -6.00  97.00   1.00   10.00    --   23.48  57.00-180.00  103
  6  ω     -6.00  97.00   1.00   10.00    --   23.48  57.00  30.00  103
  7  ω     32.00 112.00   1.00   10.00    --   23.48-178.00 120.00   80
  8  ω    -25.00  65.00   1.00   10.00    --   23.48 -99.00 150.00   90
  9  ω   -113.00 -53.00   1.00   10.00    --  -24.42 178.00   0.00   60
 10  ω   -103.00   1.00   1.00   10.00    --  -24.42 -77.00-150.00  104
 11  ω   -103.00   9.00   1.00   10.00    --  -24.42 -77.00  60.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction: Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0378628154
_diffrn_orient_matrix_UB_12      0.0191612182
_diffrn_orient_matrix_UB_13      -0.0261071807
_diffrn_orient_matrix_UB_21      -0.0009877321
_diffrn_orient_matrix_UB_22      0.0356693114
_diffrn_orient_matrix_UB_23      -0.0288617104
_diffrn_orient_matrix_UB_31      -0.0109245846
_diffrn_orient_matrix_UB_32      -0.0696440570
_diffrn_orient_matrix_UB_33      -0.0219671991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                7779
_reflns_number_total             7934
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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         0.516
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 3570 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.028(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         7934
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0255
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0417P)²+2.1840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0675
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All Rh(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C33(H33), C34(H34), C35(H35), C36(H36),
 C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46),
  C47(H47), C48(H48), C49(H49), C202(H202), C204(H204), C206(H206), C210(H210),
 C212(H212), C214(H214)
;
_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
Rh1 Rh 0.5000 0.20168(2) 0.5000 0.02030(7) Uani 1 2 d S T P . .
H1A H 0.4465(18) 0.065(4) 0.444(2) 0.024 Uiso 1 1 d R . . . .
P31 P 0.46654(3) 0.18804(9) 0.57131(4) 0.02055(14) Uani 1 1 d . . . . .
N2 N 0.57090(13) 0.3942(3) 0.57368(14) 0.0227(4) Uani 1 1 d . . . . .
C3 C 0.64260(16) 0.3858(4) 0.64890(18) 0.0308(6) Uani 1 1 d . . . . .
H3 H 0.6654 0.2889 0.6705 0.037 Uiso 1 1 calc R . . . .
C4 C 0.68379(18) 0.5136(4) 0.6953(2) 0.0394(7) Uani 1 1 d . . . . .
H4 H 0.7343 0.5048 0.7478 0.047 Uiso 1 1 calc R . . . .
C5 C 0.6504(2) 0.6550(4) 0.6643(2) 0.0425(8) Uani 1 1 d . . . . .
H5 H 0.6776 0.7444 0.6956 0.051 Uiso 1 1 calc R . . . .
C6 C 0.57721(18) 0.6644(3) 0.5873(2) 0.0342(7) Uani 1 1 d . . . . .
H6 H 0.5531 0.7602 0.5652 0.041 Uiso 1 1 calc R . . . .
C7 C 0.53912(15) 0.5313(3) 0.54235(17) 0.0243(5) Uani 1 1 d . . . . .
C32 C 0.52679(15) 0.0865(3) 0.67168(17) 0.0235(5) Uani 1 1 d . . . . .
C33 C 0.59322(16) 0.0199(4) 0.70739(19) 0.0315(6) Uani 1 1 d . . . . .
H33 H 0.6073 0.0228 0.6784 0.038 Uiso 1 1 calc R . . . .
C34 C 0.63889(18) -0.0511(4) 0.7855(2) 0.0401(7) Uani 1 1 d . . . . .
H34 H 0.6840 -0.0970 0.8095 0.048 Uiso 1 1 calc R . . . .
C35 C 0.61936(19) -0.0555(4) 0.82826(19) 0.0400(7) Uani 1 1 d . . . . .
H35 H 0.6510 -0.1043 0.8816 0.048 Uiso 1 1 calc R . . . .
C36 C 0.55401(19) 0.0106(4) 0.79402(19) 0.0378(7) Uani 1 1 d . . . . .
H36 H 0.5405 0.0072 0.8236 0.045 Uiso 1 1 calc R . . . .
C37 C 0.50806(17) 0.0821(4) 0.71650(18) 0.0315(6) Uani 1 1 d . . . . .
H37 H 0.4634 0.1285 0.6934 0.038 Uiso 1 1 calc R . . . .
C38 C 0.37367(15) 0.1107(3) 0.51102(17) 0.0252(5) Uani 1 1 d . . . . .
C39 C 0.34551(16) -0.0046(3) 0.45256(19) 0.0313(6) Uani 1 1 d . . . . .
H39 H 0.3741 -0.0412 0.4434 0.038 Uiso 1 1 calc R . . . .
C40 C 0.27580(19) -0.0665(4) 0.4075(2) 0.0405(8) Uani 1 1 d . . . . .
H40 H 0.2574 -0.1461 0.3683 0.049 Uiso 1 1 calc R . . . .
C41 C 0.23310(17) -0.0132(5) 0.4193(2) 0.0433(8) Uani 1 1 d . . . . .
H41 H 0.1852 -0.0545 0.3877 0.052 Uiso 1 1 calc R . . . .
C42 C 0.26100(18) 0.1018(5) 0.4780(2) 0.0436(8) Uani 1 1 d . . . . .
H42 H 0.2322 0.1384 0.4868 0.052 Uiso 1 1 calc R . . . .
C43 C 0.33053(17) 0.1624(4) 0.5233(2) 0.0360(7) Uani 1 1 d . . . . .
H43 H 0.3492 0.2403 0.5634 0.043 Uiso 1 1 calc R . . . .
C44 C 0.46519(15) 0.3774(3) 0.60268(18) 0.0237(5) Uani 1 1 d . . . . .
C45 C 0.52635(17) 0.4333(3) 0.68317(19) 0.0298(6) Uani 1 1 d . . . . .
H45 H 0.5671 0.3682 0.7246 0.036 Uiso 1 1 calc R . . . .
C46 C 0.5279(2) 0.5839(4) 0.7030(2) 0.0372(7) Uani 1 1 d . . . . .
H46 H 0.5700 0.6213 0.7578 0.045 Uiso 1 1 calc R . . . .
C47 C 0.4694(2) 0.6785(3) 0.6445(2) 0.0402(8) Uani 1 1 d . . . . .
H47 H 0.4707 0.7809 0.6587 0.048 Uiso 1 1 calc R . . . .
C48 C 0.40830(19) 0.6250(4) 0.5644(2) 0.0373(7) Uani 1 1 d . . . . .
H48 H 0.3677 0.6910 0.5237 0.045 Uiso 1 1 calc R . . . .
C49 C 0.40593(16) 0.4755(3) 0.5431(2) 0.0290(6) Uani 1 1 d . . . . .
H49 H 0.3639 0.4398 0.4879 0.035 Uiso 1 1 calc R . . . .
F1 F 0.28473(12) 0.5946(4) 0.14238(14) 0.0677(8) Uani 1 1 d . . . . .
F2 F 0.22936(12) 0.4288(3) 0.04511(16) 0.0572(6) Uani 1 1 d . . . . .
F3 F 0.25923(13) 0.6409(3) 0.03185(18) 0.0674(7) Uani 1 1 d . . . . .
F4 F 0.01075(17) 1.0684(3) -0.09263(18) 0.0652(7) Uani 1 1 d . . . . .
F5 F -0.02697(19) 0.9379(3) -0.19559(16) 0.0877(10) Uani 1 1 d . . . . .
F6 F 0.07959(19) 1.0405(3) -0.1128(2) 0.0903(11) Uani 1 1 d . . . . .
F7 F 0.13190(17) 0.3731(4) 0.33784(17) 0.0723(8) Uani 1 1 d . . . . .
F8 F 0.14113(15) 0.5926(3) 0.30835(14) 0.0623(7) Uani 1 1 d . . . . .
F9 F 0.23341(13) 0.4382(5) 0.38152(14) 0.0853(11) Uani 1 1 d . . . . .
F10 F 0.24781(11) 0.0402(3) 0.24033(13) 0.0513(5) Uani 1 1 d . . . . .
F11 F 0.14641(17) -0.0692(3) 0.1709(3) 0.1252(18) Uani 1 1 d . . . . .
F12 F 0.1688(2) 0.0387(4) 0.10778(18) 0.1235(18) Uani 1 1 d . . . . .
C201 C 0.05119(15) 0.6176(3) -0.00398(17) 0.0242(5) Uani 1 1 d . . . . .
C202 C 0.11970(15) 0.5652(3) 0.03052(17) 0.0270(6) Uani 1 1 d . . . . .
H202 H 0.1399 0.4747 0.0631 0.032 Uiso 1 1 calc R . . . .
C203 C 0.15942(16) 0.6415(4) 0.01870(19) 0.0295(6) Uani 1 1 d . . . . .
C204 C 0.13273(18) 0.7728(4) -0.0276(2) 0.0325(6) Uani 1 1 d . . . . .
H204 H 0.1596 0.8242 -0.0359 0.039 Uiso 1 1 calc R . . . .
C205 C 0.06524(18) 0.8285(3) -0.06193(19) 0.0312(6) Uani 1 1 d . . . . .
C206 C 0.02577(17) 0.7535(3) -0.04963(18) 0.0279(6) Uani 1 1 d . . . . .
H206 H -0.0197 0.7958 -0.0729 0.033 Uiso 1 1 calc R . . . .
C207 C 0.23269(17) 0.5757(4) 0.0592(2) 0.0384(7) Uani 1 1 d . . . . .
C208 C 0.0330(2) 0.9691(4) -0.1147(2) 0.0443(8) Uani 1 1 d . . . . .
C209 C 0.05681(14) 0.4107(3) 0.08590(16) 0.0239(5) Uani 1 1 d . . . . .
C210 C 0.08201(14) 0.4620(3) 0.16124(17) 0.0254(5) Uani 1 1 d . . . . .
H210 H 0.0615 0.5526 0.1605 0.030 Uiso 1 1 calc R . . . .
C211 C 0.13621(15) 0.3850(4) 0.23731(17) 0.0281(6) Uani 1 1 d . . . . .
C212 C 0.16706(16) 0.2507(3) 0.24107(18) 0.0313(6) Uani 1 1 d . . . . .
H212 H 0.2035 0.1968 0.2925 0.038 Uiso 1 1 calc R . . . .
C213 C 0.14289(13) 0.1989(5) 0.16747(16) 0.0315(5) Uani 1 1 d . . . . .
C214 C 0.08806(15) 0.2745(3) 0.09105(17) 0.0278(6) Uani 1 1 d . . . . .
H214 H 0.0715 0.2326 0.0413 0.033 Uiso 1 1 calc R . . . .
C215 C 0.16133(17) 0.4469(4) 0.31561(19) 0.0376(7) Uani 1 1 d . . . . .
C216 C 0.1758(2) 0.0540(4) 0.1703(2) 0.0455(9) Uani 1 1 d . . . . .
B200 B 0.0000 0.5146(5) 0.0000 0.0244(8) Uani 1 2 d S T P . .


_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 H1A 1.57(3) . ?
Rh1 P31 2.3119(6) . ?
Rh1 P31 2.3120(6) 2_656 ?
Rh1 N2 2.154(2) . ?
Rh1 N2 2.154(2) 2_656 ?
P31 C32 1.828(3) . ?
P31 C38 1.836(3) . ?
P31 C44 1.822(3) . ?
N2 C3 1.350(4) . ?
N2 C7 1.341(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(4) . ?
C7 C7 1.489(5) 2_656 ?
C32 C33 1.393(4) . ?
C32 C37 1.400(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.392(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.372(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.378(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.393(4) . ?
C38 C43 1.398(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.392(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.384(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.395(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.395(4) . ?
C44 C49 1.397(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.392(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.366(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.383(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.388(4) . ?
C49 H49 0.9500 . ?
F1 C207 1.331(4) . ?
F2 C207 1.320(4) . ?
F3 C207 1.334(4) . ?
F4 C208 1.322(4) . ?
F5 C208 1.333(5) . ?
F6 C208 1.326(4) . ?
F7 C215 1.338(4) . ?
F8 C215 1.350(4) . ?
F9 C215 1.310(4) . ?
F10 C216 1.328(4) . ?
F11 C216 1.329(5) . ?
F12 C216 1.300(5) . ?
C201 C202 1.399(4) . ?
C201 C206 1.401(4) . ?
C201 B200 1.652(4) . ?
C202 H202 0.9500 . ?
C202 C203 1.398(4) . ?
C203 C204 1.371(5) . ?
C203 C207 1.501(4) . ?
C204 H204 0.9500 . ?
C204 C205 1.387(5) . ?
C205 C206 1.395(4) . ?
C205 C208 1.495(5) . ?
C206 H206 0.9500 . ?
C209 C210 1.400(4) . ?
C209 C214 1.401(4) . ?
C209 B200 1.643(4) . ?
C210 H210 0.9500 . ?
C210 C211 1.394(4) . ?
C211 C212 1.392(4) . ?
C211 C215 1.492(4) . ?
C212 H212 0.9500 . ?
C212 C213 1.377(4) . ?
C213 C214 1.394(4) . ?
C213 C216 1.507(5) . ?
C214 H214 0.9500 . ?
B200 C201 1.652(4) 2 ?
B200 C209 1.643(4) 2 ?

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
P31 Rh1 H1A 88.5(12) . . ?
P31 Rh1 H1A 86.9(12) 2_656 . ?
P31 Rh1 P31 174.05(4) . 2_656 ?
N2 Rh1 H1A 178.3(14) . . ?
N2 Rh1 H1A 102.1(12) 2_656 . ?
N2 Rh1 P31 92.99(6) 2_656 . ?
N2 Rh1 P31 91.69(6) 2_656 2_656 ?
N2 Rh1 P31 92.99(6) . 2_656 ?
N2 Rh1 P31 91.69(6) . . ?
N2 Rh1 N2 76.15(12) . 2_656 ?
C32 P31 Rh1 119.20(9) . . ?
C32 P31 C38 103.95(12) . . ?
C38 P31 Rh1 115.65(9) . . ?
C44 P31 Rh1 110.19(9) . . ?
C44 P31 C32 101.36(12) . . ?
C44 P31 C38 104.68(13) . . ?
C3 N2 Rh1 124.9(2) . . ?
C7 N2 Rh1 116.06(18) . . ?
C7 N2 C3 119.0(3) . . ?
N2 C3 H3 119.0 . . ?
N2 C3 C4 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.1(3) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.1(3) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 119.0(3) . . ?
C7 C6 H6 120.5 . . ?
N2 C7 C6 121.7(3) . . ?
N2 C7 C7 115.72(15) . 2_656 ?
C6 C7 C7 122.61(18) . 2_656 ?
C33 C32 P31 121.8(2) . . ?
C33 C32 C37 118.6(3) . . ?
C37 C32 P31 119.5(2) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(3) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0(3) . . ?
C37 C36 H36 120.0 . . ?
C32 C37 H37 119.7 . . ?
C36 C37 C32 120.7(3) . . ?
C36 C37 H37 119.7 . . ?
C39 C38 P31 119.7(2) . . ?
C39 C38 C43 118.7(3) . . ?
C43 C38 P31 121.6(2) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.4(3) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.5(3) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.4(3) . . ?
C42 C41 H41 120.3 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.1(3) . . ?
C43 C42 H42 120.0 . . ?
C38 C43 H43 119.6 . . ?
C42 C43 C38 120.9(3) . . ?
C42 C43 H43 119.6 . . ?
C45 C44 P31 121.0(2) . . ?
C45 C44 C49 118.6(3) . . ?
C49 C44 P31 120.0(2) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.3(3) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.6(3) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 119.9(3) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.4(3) . . ?
C49 C48 H48 119.8 . . ?
C44 C49 H49 119.9 . . ?
C48 C49 C44 120.2(3) . . ?
C48 C49 H49 119.9 . . ?
C202 C201 C206 115.6(3) . . ?
C202 C201 B200 121.4(2) . . ?
C206 C201 B200 122.6(2) . . ?
C201 C202 H202 118.9 . . ?
C203 C202 C201 122.2(3) . . ?
C203 C202 H202 118.9 . . ?
C202 C203 C207 117.7(3) . . ?
C204 C203 C202 121.1(3) . . ?
C204 C203 C207 121.2(3) . . ?
C203 C204 H204 121.0 . . ?
C203 C204 C205 118.0(3) . . ?
C205 C204 H204 121.0 . . ?
C204 C205 C206 121.1(3) . . ?
C204 C205 C208 119.9(3) . . ?
C206 C205 C208 119.0(3) . . ?
C201 C206 H206 119.0 . . ?
C205 C206 C201 122.0(3) . . ?
C205 C206 H206 119.0 . . ?
F1 C207 F3 105.9(3) . . ?
F1 C207 C203 111.8(3) . . ?
F2 C207 F1 106.9(3) . . ?
F2 C207 F3 106.0(3) . . ?
F2 C207 C203 113.2(3) . . ?
F3 C207 C203 112.5(3) . . ?
F4 C208 F5 105.6(3) . . ?
F4 C208 F6 107.3(3) . . ?
F4 C208 C205 112.8(3) . . ?
F5 C208 C205 111.5(3) . . ?
F6 C208 F5 105.8(3) . . ?
F6 C208 C205 113.3(3) . . ?
C210 C209 C214 115.9(2) . . ?
C210 C209 B200 120.8(3) . . ?
C214 C209 B200 123.2(2) . . ?
C209 C210 H210 118.8 . . ?
C211 C210 C209 122.3(3) . . ?
C211 C210 H210 118.8 . . ?
C210 C211 C215 119.7(3) . . ?
C212 C211 C210 120.8(3) . . ?
C212 C211 C215 119.6(3) . . ?
C211 C212 H212 121.2 . . ?
C213 C212 C211 117.5(3) . . ?
C213 C212 H212 121.2 . . ?
C212 C213 C214 121.9(3) . . ?
C212 C213 C216 118.4(3) . . ?
C214 C213 C216 119.7(3) . . ?
C209 C214 H214 119.2 . . ?
C213 C214 C209 121.5(3) . . ?
C213 C214 H214 119.2 . . ?
F7 C215 F8 103.6(3) . . ?
F7 C215 C211 112.9(3) . . ?
F8 C215 C211 113.6(3) . . ?
F9 C215 F7 105.1(3) . . ?
F9 C215 F8 107.6(3) . . ?
F9 C215 C211 113.2(3) . . ?
F10 C216 F11 103.3(3) . . ?
F10 C216 C213 112.9(3) . . ?
F11 C216 C213 112.7(3) . . ?
F12 C216 F10 106.6(4) . . ?
F12 C216 F11 106.8(4) . . ?
F12 C216 C213 113.8(3) . . ?
C201 B200 C201 113.4(3) . 2 ?
C209 B200 C201 107.57(13) . . ?
C209 B200 C201 108.04(13) 2 . ?
C209 B200 C201 107.57(13) 2 2 ?
C209 B200 C201 108.04(13) . 2 ?
C209 B200 C209 112.4(3) . 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 1.126
_oxdiff_exptl_absorpt_empirical_full_min 0.915
####################################################################### 
# 
# 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_0224abc16s
_database_code_depnum_ccdc_archive 'CCDC 1563163'
_audit_update_record             
;
2017-07-19 deposited with the CCDC.
2017-08-15 downloaded from the CCDC.
;

#====================================================================
# [(bipy)Ir(PPh3)(COD)][BArF4]
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT301_0224abc16s          
; 
PROBLEM: Main Residue  Disorder ..............(Resd  1)..         16 % Note
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2017-04-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C36 H35 Ir N2 P, C32 H12 B F24'
_chemical_formula_sum            'C68 H47 B F24 Ir N2 P'
_chemical_formula_weight         1582.05
_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                   12.8095(2)
_cell_length_b                   24.9098(4)
_cell_length_c                   19.7755(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.2427(16)
_cell_angle_gamma                90
_cell_volume                     6209.46(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36781
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.9220
_cell_measurement_theta_min      3.6220
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    2.293
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.335
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             3128
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 12 25 0.2696
18 -2 2 0.1514
-18 4 5 0.1519
-16 6 15 0.1562
-17 -13 6 0.1870
-16 6 17 0.2142
-17 3 -2 0.1905
18 -7 -6 0.1704
15 -18 -1 0.2145
-4 -15 25 0.2066
2 22 -22 0.1609
-7 3 27 0.2354
10 27 7 0.1782
-1 35 2 0.1650
0 -31 -13 0.2857
-7 29 13 0.1906
-2 -19 23 0.2029
5 29 -16 0.1756
0 -30 15 0.2053
1 25 -19 0.1724
8 32 0 0.1625
5 31 -11 0.1758
1 33 -10 0.1710
1 -12 -26 0.2920
14 -11 -20 0.2377
-17 10 4 0.1647

_exptl_crystal_recrystallization_method 
'Crystals grown from CH2Cl2-pentane at 293 K'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
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
2.6642 11.5216 24.8700 0.9823 -0.1478 -0.1148
17.9901 -1.9941 1.9955 0.2434 -0.0712 -0.9974
-17.9901 3.9923 4.9987 0.0073 -0.0018 1.0025
-15.9911 5.9908 14.9902 0.3768 -0.1257 0.8969
-16.9887 -12.9987 5.9980 -0.1806 -0.4401 0.8933
-15.9910 5.9905 16.9885 0.4407 -0.1608 0.8965
-16.9908 2.9939 -1.9957 -0.2183 0.0967 0.9456
17.9904 -6.9907 -5.9978 -0.0801 -0.0551 -1.0118
14.9935 -17.9863 -1.0013 -0.1046 -0.4177 -0.8825
-3.9951 -14.9960 24.9804 0.5481 -0.8126 0.1679
1.9956 21.9915 -21.9827 -0.3800 0.9322 -0.0361
-6.9954 2.9936 26.9790 0.8225 -0.4035 0.3898
9.9915 26.9880 6.9922 0.7059 0.5545 -0.4660
-1.0033 34.9813 1.9980 0.5288 0.8322 0.1658
0.0030 -30.9825 -12.9889 -0.8371 -0.5412 -0.0960
-6.9988 28.9816 12.9900 0.7294 0.4864 0.4749
-1.9959 -18.9932 22.9818 0.4528 -0.8753 0.0455
4.9933 28.9881 -15.9882 -0.0587 1.0030 -0.1802
0.0040 -29.9860 14.9882 0.0706 -1.0066 -0.0980
0.9959 24.9893 -18.9850 -0.2549 0.9533 0.0279
7.9918 31.9856 -0.0018 0.5275 0.7996 -0.3387
4.9932 30.9865 -10.9923 0.1282 0.9651 -0.1747
0.8257 32.9155 -9.6938 0.1480 0.9871 0.0606
1.3777 -12.4751 -25.9412 -0.9831 0.1459 -0.1106
13.6775 -10.7989 -19.5649 -0.6151 0.0849 -0.7839
-16.9914 9.9896 3.9993 0.0686 0.1653 0.9667

_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            80074
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        27.103
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         3.214
_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    -97.00   1.00   1.00    5.00    --  -23.00 -37.00  30.00   98
  2  ω     -8.00 100.00   1.00    5.00    --   24.25  77.00 -60.00  108
  3  ω     35.00 113.00   1.00    5.00    --   24.25 178.00 -90.00   78
  4  ω   -112.00 -57.00   1.00    5.00    --  -23.00-178.00 150.00   55
  5  ω     -4.00  97.00   1.00    5.00    --   24.25  57.00-180.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'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      0.0114944000
_diffrn_orient_matrix_UB_12      0.0136204000
_diffrn_orient_matrix_UB_13      0.0319575000
_diffrn_orient_matrix_UB_21      0.0007382000
_diffrn_orient_matrix_UB_22      0.0248123000
_diffrn_orient_matrix_UB_23      -0.0175168000
_diffrn_orient_matrix_UB_31      -0.0550710000
_diffrn_orient_matrix_UB_32      0.0031698000
_diffrn_orient_matrix_UB_33      -0.0001843000
_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                12374
_reflns_number_total             13686
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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         0.732
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     940
_refine_ls_number_reflns         13686
_refine_ls_number_restraints     441
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0233
_refine_ls_restrained_S_all      1.092
_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)+(0.0221P)²+6.6919P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0555
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(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
 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
 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 F7A \\sim F8 \\sim F8A \\sim F9 \\sim F9A \\sim F10 \\sim F11
\\sim F12 \\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(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(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
Uanis(F4A) = Uanis(F4)
Uanis(F23A) = Uanis(F23)
Uanis(F8) = Uanis(F8A)
4. Others
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(2)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(2)
 Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(3)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C14(H14), C15(H15), C18(H18), C19(H19)
5.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C20(H20A,H20B), C21(H21A,H21B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41),
  C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49),
 C202(H202), C204(H204), C206(H206), C210(H210), C212(H212), C214(H214),
 C218(H218), C220(H220), C222(H222), C226(H226), C228(H228), C230(H230)
;
_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 0.20436(2) 0.38147(2) 0.29769(2) 0.01695(3) Uani 1 1 d . . . . .
P31 P 0.10191(4) 0.42389(2) 0.36903(3) 0.01776(11) Uani 1 1 d . . . . .
N2 N 0.26672(15) 0.45789(8) 0.26391(10) 0.0211(4) Uani 1 1 d . . . . .
N13 N 0.08927(15) 0.40719(7) 0.21319(9) 0.0201(4) Uani 1 1 d . . . . .
C3 C 0.3563(2) 0.48247(10) 0.29388(13) 0.0284(5) Uani 1 1 d . . . . .
H3 H 0.3977 0.4665 0.3334 0.034 Uiso 1 1 calc R . . . .
C4 C 0.3908(2) 0.53013(11) 0.26943(14) 0.0374(6) Uani 1 1 d . . . . .
H4 H 0.4545 0.5466 0.2918 0.045 Uiso 1 1 calc R . . . .
C5 C 0.3307(3) 0.55323(12) 0.21184(15) 0.0417(7) Uani 1 1 d . . . . .
H5 H 0.3525 0.5859 0.1939 0.050 Uiso 1 1 calc R . . . .
C6 C 0.2396(2) 0.52832(10) 0.18108(13) 0.0338(6) Uani 1 1 d . . . . .
H6 H 0.1973 0.5437 0.1415 0.041 Uiso 1 1 calc R . . . .
C7 C 0.20878(19) 0.48051(9) 0.20772(12) 0.0230(5) Uani 1 1 d . . . . .
C8 C 0.11087(19) 0.45157(9) 0.17860(11) 0.0226(5) Uani 1 1 d . . . . .
C9 C 0.0417(2) 0.46851(11) 0.12035(13) 0.0332(6) Uani 1 1 d . . . . .
H9 H 0.0583 0.4993 0.0960 0.040 Uiso 1 1 calc R . . . .
C10 C -0.0506(2) 0.44089(12) 0.09783(14) 0.0386(7) Uani 1 1 d . . . . .
H10 H -0.0979 0.4520 0.0576 0.046 Uiso 1 1 calc R . . . .
C11 C -0.0735(2) 0.39679(12) 0.13469(14) 0.0346(6) Uani 1 1 d . . . . .
H11 H -0.1378 0.3775 0.1208 0.042 Uiso 1 1 calc R . . . .
C12 C -0.00261(19) 0.38096(10) 0.19160(13) 0.0258(5) Uani 1 1 d . . . . .
H12 H -0.0189 0.3505 0.2166 0.031 Uiso 1 1 calc R . . . .
C14 C 0.2569(2) 0.32763(10) 0.38207(12) 0.0276(5) Uani 1 1 d . . . . .
H14 H 0.2287 0.3366 0.4247 0.033 Uiso 1 1 calc R . . . .
C15 C 0.34061(19) 0.36146(10) 0.37033(12) 0.0261(5) Uani 1 1 d . . . . .
H15 H 0.3613 0.3893 0.4067 0.031 Uiso 1 1 calc R . . . .
C16 C 0.4315(2) 0.34283(13) 0.33592(15) 0.0389(7) Uani 1 1 d . . . . .
H16A H 0.4755 0.3743 0.3288 0.047 Uiso 1 1 calc R . . . .
H16B H 0.4766 0.3177 0.3670 0.047 Uiso 1 1 calc R . . . .
C17 C 0.3947(2) 0.31539(13) 0.26756(15) 0.0422(7) Uani 1 1 d . . . . .
H17A H 0.3956 0.2760 0.2747 0.051 Uiso 1 1 calc R . . . .
H17B H 0.4450 0.3238 0.2364 0.051 Uiso 1 1 calc R . . . .
C18 C 0.2837(2) 0.33256(10) 0.23360(13) 0.0309(6) Uani 1 1 d . . . . .
H18 H 0.2779 0.3457 0.1853 0.037 Uiso 1 1 calc R . . . .
C19 C 0.1925(2) 0.30524(9) 0.24744(13) 0.0303(6) Uani 1 1 d . . . . .
H19 H 0.1338 0.3037 0.2067 0.036 Uiso 1 1 calc R . . . .
C20 C 0.1952(3) 0.25688(11) 0.29340(15) 0.0424(7) Uani 1 1 d . . . . .
H20A H 0.2300 0.2268 0.2734 0.051 Uiso 1 1 calc R . . . .
H20B H 0.1216 0.2458 0.2955 0.051 Uiso 1 1 calc R . . . .
C21 C 0.2538(3) 0.26787(10) 0.36514(14) 0.0387(7) Uani 1 1 d . . . . .
H21A H 0.3272 0.2541 0.3697 0.046 Uiso 1 1 calc R . . . .
H21B H 0.2186 0.2484 0.3985 0.046 Uiso 1 1 calc R . . . .
C32 C 0.16389(19) 0.43661(9) 0.45844(11) 0.0220(5) Uani 1 1 d . . . . .
C33 C 0.2614(2) 0.46322(10) 0.47282(13) 0.0271(5) Uani 1 1 d . . . . .
H33 H 0.2950 0.4745 0.4361 0.032 Uiso 1 1 calc R . . . .
C34 C 0.3098(2) 0.47339(10) 0.54017(13) 0.0329(6) Uani 1 1 d . . . . .
H34 H 0.3752 0.4923 0.5493 0.039 Uiso 1 1 calc R . . . .
C35 C 0.2627(2) 0.45593(11) 0.59396(13) 0.0372(6) Uani 1 1 d . . . . .
H35 H 0.2955 0.4630 0.6401 0.045 Uiso 1 1 calc R . . . .
C36 C 0.1680(2) 0.42829(11) 0.58054(13) 0.0367(6) Uani 1 1 d . . . . .
H36 H 0.1364 0.4157 0.6175 0.044 Uiso 1 1 calc R . . . .
C37 C 0.1185(2) 0.41882(10) 0.51334(12) 0.0287(5) Uani 1 1 d . . . . .
H37 H 0.0530 0.4000 0.5047 0.034 Uiso 1 1 calc R . . . .
C38 C -0.01991(18) 0.38897(9) 0.37763(12) 0.0224(5) Uani 1 1 d . . . . .
C39 C -0.02877(19) 0.33431(10) 0.36356(12) 0.0264(5) Uani 1 1 d . . . . .
H39 H 0.0286 0.3157 0.3496 0.032 Uiso 1 1 calc R . . . .
C40 C -0.1206(2) 0.30685(11) 0.36971(14) 0.0350(6) Uani 1 1 d . . . . .
H40 H -0.1257 0.2694 0.3609 0.042 Uiso 1 1 calc R . . . .
C41 C -0.2044(2) 0.33399(12) 0.38870(14) 0.0381(6) Uani 1 1 d . . . . .
H41 H -0.2682 0.3153 0.3914 0.046 Uiso 1 1 calc R . . . .
C42 C -0.1965(2) 0.38788(12) 0.40375(15) 0.0385(6) Uani 1 1 d . . . . .
H42 H -0.2544 0.4062 0.4175 0.046 Uiso 1 1 calc R . . . .
C43 C -0.1044(2) 0.41551(11) 0.39891(13) 0.0306(5) Uani 1 1 d . . . . .
H43 H -0.0987 0.4526 0.4101 0.037 Uiso 1 1 calc R . . . .
C44 C 0.05403(19) 0.48949(9) 0.33402(12) 0.0224(5) Uani 1 1 d . . . . .
C45 C 0.1167(2) 0.53517(10) 0.34628(14) 0.0306(6) Uani 1 1 d . . . . .
H45 H 0.1808 0.5340 0.3789 0.037 Uiso 1 1 calc R . . . .
C46 C 0.0863(3) 0.58258(11) 0.31124(16) 0.0426(7) Uani 1 1 d . . . . .
H46 H 0.1302 0.6135 0.3196 0.051 Uiso 1 1 calc R . . . .
C47 C -0.0066(3) 0.58500(12) 0.26477(16) 0.0474(8) Uani 1 1 d . . . . .
H47 H -0.0274 0.6176 0.2413 0.057 Uiso 1 1 calc R . . . .
C48 C -0.0698(3) 0.54007(12) 0.25215(14) 0.0420(7) Uani 1 1 d . . . . .
H48 H -0.1343 0.5418 0.2200 0.050 Uiso 1 1 calc R . . . .
C49 C -0.0394(2) 0.49241(10) 0.28624(12) 0.0298(5) Uani 1 1 d . . . . .
H49 H -0.0829 0.4615 0.2768 0.036 Uiso 1 1 calc R . . . .
F1 F 0.06724(14) 0.72328(8) 0.33061(9) 0.0541(5) Uani 1 1 d . U . . .
F2 F 0.05174(17) 0.67032(7) 0.41266(10) 0.0626(6) Uani 1 1 d . U . . .
F3 F -0.07560(11) 0.72200(7) 0.37076(8) 0.0421(4) Uani 1 1 d . U . . .
F4 F 0.0237(3) 0.90074(14) 0.5891(3) 0.0632(11) Uani 0.680(6) 1 d D U P A 1
F4A F -0.1041(5) 0.8373(3) 0.5654(6) 0.0632(11) Uani 0.320(6) 1 d D U P A 2
F5 F -0.0243(5) 0.82760(15) 0.6232(3) 0.0990(18) Uani 0.680(6) 1 d D U P A 1
F5A F -0.0198(9) 0.9056(2) 0.5485(6) 0.096(3) Uani 0.320(6) 1 d D U P A 2
F6 F -0.1092(2) 0.8625(3) 0.5345(3) 0.101(2) Uani 0.680(6) 1 d D U P A 1
F6A F 0.0330(7) 0.8575(6) 0.6332(3) 0.096(3) Uani 0.320(6) 1 d D U P A 2
F7 F 0.2936(3) 0.95211(12) 0.26077(11) 0.0602(9) Uani 0.838(7) 1 d D U P B 1
F7A F 0.4600(9) 0.9028(9) 0.2834(5) 0.085(5) Uani 0.162(7) 1 d D U P B 2
F8 F 0.3574(3) 0.87237(8) 0.26811(11) 0.0502(8) Uani 0.838(7) 1 d D U P B 1
F8A F 0.3437(14) 0.9632(3) 0.2621(4) 0.0502(8) Uani 0.162(7) 1 d D U P B 2
F9 F 0.4589(2) 0.9397(2) 0.28309(13) 0.0781(12) Uani 0.838(7) 1 d D U P B 1
F9A F 0.2971(14) 0.8823(6) 0.2654(5) 0.073(4) Uani 0.162(7) 1 d D U P B 2
F10 F 0.35350(19) 1.06419(6) 0.47466(10) 0.0627(6) Uani 1 1 d . U . . .
F11 F 0.23149(13) 1.02503(7) 0.51766(10) 0.0504(5) Uani 1 1 d . U . . .
F12 F 0.38976(14) 1.02442(7) 0.57114(9) 0.0484(4) Uani 1 1 d . U . . .
F13 F 0.77414(11) 0.71659(7) 0.46576(9) 0.0448(4) Uani 1 1 d . U . . .
F14 F 0.68943(12) 0.73502(7) 0.36556(8) 0.0407(4) Uani 1 1 d . U . . .
F15 F 0.72494(12) 0.79712(6) 0.44018(10) 0.0438(4) Uani 1 1 d . U . . .
F16 F 0.44338(15) 0.58981(7) 0.53063(9) 0.0539(5) Uani 1 1 d . U . . .
F17 F 0.45725(15) 0.58450(7) 0.42462(11) 0.0562(5) Uani 1 1 d . U . . .
F18 F 0.31468(12) 0.61234(6) 0.45323(10) 0.0417(4) Uani 1 1 d . U . . .
F19 F 0.70880(11) 0.86455(6) 0.77495(8) 0.0353(3) Uani 1 1 d . U . . .
F20 F 0.63470(12) 0.93350(6) 0.72255(9) 0.0393(4) Uani 1 1 d . U . . .
F21 F 0.71746(12) 0.87749(7) 0.66904(8) 0.0407(4) Uani 1 1 d . U . . .
F22 F 0.31778(19) 0.81978(8) 0.81585(11) 0.0550(6) Uani 0.922(3) 1 d D U P C 1
F22A F 0.3547(16) 0.7287(3) 0.7845(9) 0.058(5) Uani 0.078(3) 1 d D U P C 2
F23 F 0.41128(15) 0.74964(8) 0.82243(9) 0.0464(5) Uani 0.922(3) 1 d D U P C 1
F23A F 0.2431(5) 0.7920(8) 0.7590(8) 0.0464(5) Uani 0.078(3) 1 d D U P C 2
F24 F 0.26498(17) 0.75161(12) 0.75276(9) 0.0666(9) Uani 0.922(3) 1 d D U P C 1
F24A F 0.3767(15) 0.8031(8) 0.8380(4) 0.066(6) Uani 0.078(3) 1 d D U P C 2
C201 C 0.23373(16) 0.80333(8) 0.50501(11) 0.0164(4) Uani 1 1 d . . . . .
C202 C 0.18355(17) 0.76915(9) 0.45305(11) 0.0182(4) Uani 1 1 d . . . . .
H202 H 0.2257 0.7505 0.4257 0.022 Uiso 1 1 calc R . . . .
C203 C 0.07465(17) 0.76142(9) 0.43998(11) 0.0204(4) Uani 1 1 d . . . . .
C204 C 0.00930(17) 0.78867(9) 0.47681(12) 0.0228(5) Uani 1 1 d . . . . .
H204 H -0.0653 0.7831 0.4681 0.027 Uiso 1 1 calc R . . . .
C205 C 0.05610(17) 0.82431(9) 0.52678(12) 0.0230(5) Uani 1 1 d D . . . .
C206 C 0.16552(17) 0.83113(9) 0.54051(11) 0.0192(4) Uani 1 1 d . . . . .
H206 H 0.1952 0.8557 0.5754 0.023 Uiso 1 1 calc R . . . .
C207 C 0.02946(19) 0.72003(10) 0.38832(13) 0.0275(5) Uani 1 1 d . . . . .
C208 C -0.01137(19) 0.85463(11) 0.56769(14) 0.0371(6) Uani 1 1 d D . . . .
C209 C 0.37049(16) 0.87173(8) 0.47922(11) 0.0170(4) Uani 1 1 d . . . . .
C210 C 0.37294(17) 0.87281(9) 0.40854(11) 0.0192(4) Uani 1 1 d . . . . .
H210 H 0.3808 0.8401 0.3853 0.023 Uiso 1 1 calc R . . . .
C211 C 0.36409(18) 0.92073(9) 0.37152(12) 0.0230(5) Uani 1 1 d D . . . .
C212 C 0.35177(18) 0.96931(9) 0.40291(12) 0.0241(5) Uani 1 1 d . . . . .
H212 H 0.3446 1.0018 0.3773 0.029 Uiso 1 1 calc R . . . .
C213 C 0.35010(17) 0.96941(9) 0.47260(12) 0.0214(5) Uani 1 1 d . . . . .
C214 C 0.35970(17) 0.92154(9) 0.50986(11) 0.0193(4) Uani 1 1 d . . . . .
H214 H 0.3589 0.9228 0.5578 0.023 Uiso 1 1 calc R . . . .
C215 C 0.3673(2) 0.91979(10) 0.29618(13) 0.0367(6) Uani 1 1 d D . . . .
C216 C 0.3320(2) 1.02071(10) 0.50810(13) 0.0286(5) Uani 1 1 d . . . . .
C217 C 0.43144(16) 0.76646(8) 0.49374(10) 0.0155(4) Uani 1 1 d . . . . .
C218 C 0.52992(16) 0.77627(9) 0.47424(10) 0.0169(4) Uani 1 1 d . . . . .
H218 H 0.5551 0.8121 0.4740 0.020 Uiso 1 1 calc R . . . .
C219 C 0.59143(16) 0.73472(9) 0.45529(11) 0.0186(4) Uani 1 1 d . . . . .
C220 C 0.55781(17) 0.68182(9) 0.45395(11) 0.0201(4) Uani 1 1 d . . . . .
H220 H 0.6000 0.6537 0.4406 0.024 Uiso 1 1 calc R . . . .
C221 C 0.46090(17) 0.67125(9) 0.47276(11) 0.0188(4) Uani 1 1 d . . . . .
C222 C 0.40036(16) 0.71258(9) 0.49337(11) 0.0174(4) Uani 1 1 d . . . . .
H222 H 0.3355 0.7039 0.5077 0.021 Uiso 1 1 calc R . . . .
C223 C 0.69430(18) 0.74609(10) 0.43210(12) 0.0241(5) Uani 1 1 d . . . . .
C224 C 0.41944(19) 0.61501(9) 0.47006(13) 0.0264(5) Uani 1 1 d . . . . .
C225 C 0.40913(16) 0.82123(8) 0.60231(11) 0.0162(4) Uani 1 1 d . . . . .
C226 C 0.50642(17) 0.84695(8) 0.62491(11) 0.0176(4) Uani 1 1 d . . . . .
H226 H 0.5425 0.8627 0.5918 0.021 Uiso 1 1 calc R . . . .
C227 C 0.55194(17) 0.85016(8) 0.69395(11) 0.0178(4) Uani 1 1 d . . . . .
C228 C 0.50167(18) 0.82849(9) 0.74424(11) 0.0201(4) Uani 1 1 d . . . . .
H228 H 0.5321 0.8312 0.7916 0.024 Uiso 1 1 calc R . . . .
C229 C 0.40569(17) 0.80276(9) 0.72321(11) 0.0198(4) Uani 1 1 d D . . . .
C230 C 0.36070(17) 0.79898(9) 0.65407(11) 0.0182(4) Uani 1 1 d . . . . .
H230 H 0.2950 0.7807 0.6415 0.022 Uiso 1 1 calc R . . . .
C231 C 0.65313(19) 0.88094(9) 0.71501(12) 0.0245(5) Uani 1 1 d . . . . .
C232 C 0.3484(2) 0.78101(10) 0.77716(12) 0.0307(6) Uani 1 1 d D . . . .
B200 B 0.36227(18) 0.81507(10) 0.52006(12) 0.0160(5) 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 P31 2.3426(6) . ?
Ir1 N2 2.2132(19) . ?
Ir1 N13 2.1213(18) . ?
Ir1 C14 2.153(2) . ?
Ir1 C15 2.113(2) . ?
Ir1 C18 2.140(2) . ?
Ir1 C19 2.136(2) . ?
P31 C32 1.832(2) . ?
P31 C38 1.821(2) . ?
P31 C44 1.837(2) . ?
N2 C3 1.342(3) . ?
N2 C7 1.345(3) . ?
N13 C8 1.354(3) . ?
N13 C12 1.347(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.366(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(3) . ?
C7 C8 1.472(3) . ?
C8 C9 1.388(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.372(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.372(4) . ?
C12 H12 0.9500 . ?
C14 H14 1.0000 . ?
C14 C15 1.415(4) . ?
C14 C21 1.525(3) . ?
C15 H15 1.0000 . ?
C15 C16 1.521(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.513(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.522(4) . ?
C18 H18 1.0000 . ?
C18 C19 1.420(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.506(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.507(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C32 C33 1.398(3) . ?
C32 C37 1.392(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.390(3) . ?
C38 C43 1.396(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.377(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.375(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.389(3) . ?
C44 C49 1.389(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.370(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.378(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.386(4) . ?
C49 H49 0.9500 . ?
F1 C207 1.319(3) . ?
F2 C207 1.341(3) . ?
F3 C207 1.330(3) . ?
F4 C208 1.278(3) . ?
F4A C208 1.256(5) . ?
F5 C208 1.323(4) . ?
F5A C208 1.325(5) . ?
F6 C208 1.322(4) . ?
F6A C208 1.321(5) . ?
F7 C215 1.339(3) . ?
F7A C215 1.327(6) . ?
F8 C215 1.302(3) . ?
F8A C215 1.281(6) . ?
F9 C215 1.341(3) . ?
F9A C215 1.362(6) . ?
F10 C216 1.323(3) . ?
F11 C216 1.339(3) . ?
F12 C216 1.335(3) . ?
F13 C223 1.337(3) . ?
F14 C223 1.335(3) . ?
F15 C223 1.331(3) . ?
F16 C224 1.339(3) . ?
F17 C224 1.332(3) . ?
F18 C224 1.326(3) . ?
F19 C231 1.334(3) . ?
F20 C231 1.343(3) . ?
F21 C231 1.334(3) . ?
F22 C232 1.334(3) . ?
F22A C232 1.312(6) . ?
F23 C232 1.343(3) . ?
F23A C232 1.360(6) . ?
F24 C232 1.315(3) . ?
F24A C232 1.314(6) . ?
C201 C202 1.400(3) . ?
C201 C206 1.398(3) . ?
C201 B200 1.646(3) . ?
C202 H202 0.9500 . ?
C202 C203 1.386(3) . ?
C203 C204 1.382(3) . ?
C203 C207 1.494(3) . ?
C204 H204 0.9500 . ?
C204 C205 1.383(3) . ?
C205 C206 1.390(3) . ?
C205 C208 1.490(3) . ?
C206 H206 0.9500 . ?
C209 C210 1.404(3) . ?
C209 C214 1.398(3) . ?
C209 B200 1.639(3) . ?
C210 H210 0.9500 . ?
C210 C211 1.394(3) . ?
C211 C212 1.382(3) . ?
C211 C215 1.498(3) . ?
C212 H212 0.9500 . ?
C212 C213 1.382(3) . ?
C213 C214 1.396(3) . ?
C213 C216 1.496(3) . ?
C214 H214 0.9500 . ?
C217 C218 1.405(3) . ?
C217 C222 1.400(3) . ?
C217 B200 1.639(3) . ?
C218 H218 0.9500 . ?
C218 C219 1.392(3) . ?
C219 C220 1.385(3) . ?
C219 C223 1.497(3) . ?
C220 H220 0.9500 . ?
C220 C221 1.383(3) . ?
C221 C222 1.393(3) . ?
C221 C224 1.496(3) . ?
C222 H222 0.9500 . ?
C225 C226 1.402(3) . ?
C225 C230 1.402(3) . ?
C225 B200 1.638(3) . ?
C226 H226 0.9500 . ?
C226 C227 1.388(3) . ?
C227 C228 1.387(3) . ?
C227 C231 1.500(3) . ?
C228 H228 0.9500 . ?
C228 C229 1.383(3) . ?
C229 C230 1.389(3) . ?
C229 C232 1.499(3) . ?
C230 H230 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
N2 Ir1 P31 93.71(5) . . ?
N13 Ir1 P31 87.30(5) . . ?
N13 Ir1 N2 74.93(7) . . ?
N13 Ir1 C14 151.20(9) . . ?
N13 Ir1 C18 92.41(8) . . ?
N13 Ir1 C19 85.41(8) . . ?
C14 Ir1 P31 86.89(7) . . ?
C14 Ir1 N2 133.60(9) . . ?
C15 Ir1 P31 100.39(7) . . ?
C15 Ir1 N2 96.27(9) . . ?
C15 Ir1 N13 168.78(9) . . ?
C15 Ir1 C14 38.71(10) . . ?
C15 Ir1 C18 81.18(9) . . ?
C15 Ir1 C19 95.08(10) . . ?
C18 Ir1 P31 171.56(8) . . ?
C18 Ir1 N2 94.37(9) . . ?
C18 Ir1 C14 89.33(10) . . ?
C19 Ir1 P31 132.84(8) . . ?
C19 Ir1 N2 128.60(9) . . ?
C19 Ir1 C14 78.08(9) . . ?
C19 Ir1 C18 38.79(10) . . ?
C32 P31 Ir1 117.78(8) . . ?
C32 P31 C44 105.56(10) . . ?
C38 P31 Ir1 114.95(8) . . ?
C38 P31 C32 102.94(11) . . ?
C38 P31 C44 103.06(11) . . ?
C44 P31 Ir1 111.07(7) . . ?
C3 N2 Ir1 125.82(16) . . ?
C3 N2 C7 118.5(2) . . ?
C7 N2 Ir1 115.71(15) . . ?
C8 N13 Ir1 117.95(15) . . ?
C12 N13 Ir1 123.28(16) . . ?
C12 N13 C8 118.8(2) . . ?
N2 C3 H3 118.7 . . ?
N2 C3 C4 122.6(2) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.0(3) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 119.9(3) . . ?
C7 C6 H6 120.0 . . ?
N2 C7 C6 121.4(2) . . ?
N2 C7 C8 115.1(2) . . ?
C6 C7 C8 123.5(2) . . ?
N13 C8 C7 116.0(2) . . ?
N13 C8 C9 120.6(2) . . ?
C9 C8 C7 123.3(2) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.7(2) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.4(3) . . ?
C12 C11 H11 120.3 . . ?
N13 C12 C11 122.3(2) . . ?
N13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
Ir1 C14 H14 113.8 . . ?
C15 C14 Ir1 69.11(13) . . ?
C15 C14 H14 113.8 . . ?
C15 C14 C21 122.5(2) . . ?
C21 C14 Ir1 116.45(17) . . ?
C21 C14 H14 113.8 . . ?
Ir1 C15 H15 114.0 . . ?
C14 C15 Ir1 72.18(13) . . ?
C14 C15 H15 114.0 . . ?
C14 C15 C16 123.6(2) . . ?
C16 C15 Ir1 111.89(16) . . ?
C16 C15 H15 114.0 . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 C15 113.3(2) . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
C16 C17 C18 112.6(2) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
Ir1 C18 H18 114.7 . . ?
C17 C18 Ir1 113.79(17) . . ?
C17 C18 H18 114.7 . . ?
C19 C18 Ir1 70.44(14) . . ?
C19 C18 C17 121.1(2) . . ?
C19 C18 H18 114.7 . . ?
Ir1 C19 H19 112.9 . . ?
C18 C19 Ir1 70.77(14) . . ?
C18 C19 H19 112.9 . . ?
C18 C19 C20 124.6(2) . . ?
C20 C19 Ir1 115.99(18) . . ?
C20 C19 H19 112.9 . . ?
C19 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
C19 C20 C21 112.2(2) . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C14 C21 H21A 109.2 . . ?
C14 C21 H21B 109.2 . . ?
C20 C21 C14 111.9(2) . . ?
C20 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C33 C32 P31 119.76(18) . . ?
C37 C32 P31 121.90(19) . . ?
C37 C32 C33 118.3(2) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(2) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.9(3) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.9(2) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.4(2) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 H37 119.7 . . ?
C36 C37 C32 120.7(2) . . ?
C36 C37 H37 119.7 . . ?
C39 C38 P31 119.35(18) . . ?
C39 C38 C43 119.0(2) . . ?
C43 C38 P31 121.70(18) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.4(2) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.8(3) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.5(2) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.1(3) . . ?
C43 C42 H42 119.9 . . ?
C38 C43 H43 119.9 . . ?
C42 C43 C38 120.1(2) . . ?
C42 C43 H43 119.9 . . ?
C45 C44 P31 121.27(19) . . ?
C49 C44 P31 119.53(18) . . ?
C49 C44 C45 118.5(2) . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.5(3) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.3(3) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.9(3) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.1(3) . . ?
C49 C48 H48 119.9 . . ?
C44 C49 H49 119.7 . . ?
C48 C49 C44 120.6(3) . . ?
C48 C49 H49 119.7 . . ?
C202 C201 B200 123.69(18) . . ?
C206 C201 C202 115.06(19) . . ?
C206 C201 B200 121.03(18) . . ?
C201 C202 H202 118.8 . . ?
C203 C202 C201 122.5(2) . . ?
C203 C202 H202 118.8 . . ?
C202 C203 C207 118.6(2) . . ?
C204 C203 C202 121.2(2) . . ?
C204 C203 C207 120.1(2) . . ?
C203 C204 H204 121.1 . . ?
C203 C204 C205 117.8(2) . . ?
C205 C204 H204 121.1 . . ?
C204 C205 C206 120.8(2) . . ?
C204 C205 C208 119.6(2) . . ?
C206 C205 C208 119.6(2) . . ?
C201 C206 H206 118.7 . . ?
C205 C206 C201 122.7(2) . . ?
C205 C206 H206 118.7 . . ?
F1 C207 F2 106.2(2) . . ?
F1 C207 F3 106.4(2) . . ?
F1 C207 C203 113.1(2) . . ?
F2 C207 C203 111.1(2) . . ?
F3 C207 F2 105.6(2) . . ?
F3 C207 C203 113.9(2) . . ?
F4 C208 F5 105.7(3) . . ?
F4 C208 F6 106.2(3) . . ?
F4 C208 C205 115.6(2) . . ?
F4A C208 F5A 106.9(5) . . ?
F4A C208 F6A 107.0(5) . . ?
F4A C208 C205 116.3(3) . . ?
F5 C208 C205 111.3(2) . . ?
F5A C208 C205 110.9(4) . . ?
F6 C208 F5 103.8(3) . . ?
F6 C208 C205 113.3(2) . . ?
F6A C208 F5A 103.2(5) . . ?
F6A C208 C205 111.7(3) . . ?
C210 C209 B200 121.46(19) . . ?
C214 C209 C210 115.9(2) . . ?
C214 C209 B200 122.04(19) . . ?
C209 C210 H210 119.2 . . ?
C211 C210 C209 121.7(2) . . ?
C211 C210 H210 119.2 . . ?
C210 C211 C215 119.7(2) . . ?
C212 C211 C210 121.3(2) . . ?
C212 C211 C215 119.1(2) . . ?
C211 C212 H212 120.9 . . ?
C211 C212 C213 118.2(2) . . ?
C213 C212 H212 120.9 . . ?
C212 C213 C214 120.6(2) . . ?
C212 C213 C216 120.0(2) . . ?
C214 C213 C216 119.2(2) . . ?
C209 C214 H214 118.8 . . ?
C213 C214 C209 122.4(2) . . ?
C213 C214 H214 118.8 . . ?
F7 C215 F9 103.6(2) . . ?
F7 C215 C211 111.7(2) . . ?
F7A C215 F9A 103.8(5) . . ?
F7A C215 C211 112.2(5) . . ?
F8 C215 F7 108.4(2) . . ?
F8 C215 F9 106.0(3) . . ?
F8 C215 C211 114.9(2) . . ?
F8A C215 F7A 107.7(5) . . ?
F8A C215 F9A 105.5(5) . . ?
F8A C215 C211 117.7(5) . . ?
F9 C215 C211 111.5(2) . . ?
F9A C215 C211 108.8(5) . . ?
F10 C216 F11 107.2(2) . . ?
F10 C216 F12 106.3(2) . . ?
F10 C216 C213 113.7(2) . . ?
F11 C216 C213 111.6(2) . . ?
F12 C216 F11 104.5(2) . . ?
F12 C216 C213 113.0(2) . . ?
C218 C217 B200 121.41(18) . . ?
C222 C217 C218 115.72(19) . . ?
C222 C217 B200 122.74(18) . . ?
C217 C218 H218 119.2 . . ?
C219 C218 C217 121.6(2) . . ?
C219 C218 H218 119.2 . . ?
C218 C219 C223 120.9(2) . . ?
C220 C219 C218 121.6(2) . . ?
C220 C219 C223 117.5(2) . . ?
C219 C220 H220 121.1 . . ?
C221 C220 C219 117.8(2) . . ?
C221 C220 H220 121.1 . . ?
C220 C221 C222 120.7(2) . . ?
C220 C221 C224 119.9(2) . . ?
C222 C221 C224 119.3(2) . . ?
C217 C222 H222 118.7 . . ?
C221 C222 C217 122.5(2) . . ?
C221 C222 H222 118.7 . . ?
F13 C223 C219 112.37(19) . . ?
F14 C223 F13 105.9(2) . . ?
F14 C223 C219 111.92(19) . . ?
F15 C223 F13 106.4(2) . . ?
F15 C223 F14 106.06(19) . . ?
F15 C223 C219 113.6(2) . . ?
F16 C224 C221 112.6(2) . . ?
F17 C224 F16 106.4(2) . . ?
F17 C224 C221 112.9(2) . . ?
F18 C224 F16 105.2(2) . . ?
F18 C224 F17 106.0(2) . . ?
F18 C224 C221 113.15(19) . . ?
C226 C225 C230 115.57(19) . . ?
C226 C225 B200 120.49(18) . . ?
C230 C225 B200 123.81(18) . . ?
C225 C226 H226 118.9 . . ?
C227 C226 C225 122.3(2) . . ?
C227 C226 H226 118.9 . . ?
C226 C227 C231 119.6(2) . . ?
C228 C227 C226 121.0(2) . . ?
C228 C227 C231 119.2(2) . . ?
C227 C228 H228 121.1 . . ?
C229 C228 C227 117.8(2) . . ?
C229 C228 H228 121.1 . . ?
C228 C229 C230 121.2(2) . . ?
C228 C229 C232 118.33(19) . . ?
C230 C229 C232 120.4(2) . . ?
C225 C230 H230 118.9 . . ?
C229 C230 C225 122.1(2) . . ?
C229 C230 H230 118.9 . . ?
F19 C231 F20 106.05(19) . . ?
F19 C231 C227 112.91(19) . . ?
F20 C231 C227 111.64(19) . . ?
F21 C231 F19 106.8(2) . . ?
F21 C231 F20 106.29(19) . . ?
F21 C231 C227 112.70(19) . . ?
F22 C232 F23 104.0(2) . . ?
F22 C232 C229 112.2(2) . . ?
F22A C232 F23A 105.5(6) . . ?
F22A C232 F24A 108.3(6) . . ?
F22A C232 C229 114.2(6) . . ?
F23 C232 C229 111.9(2) . . ?
F23A C232 C229 109.1(5) . . ?
F24 C232 F22 108.1(2) . . ?
F24 C232 F23 105.8(2) . . ?
F24 C232 C229 114.13(19) . . ?
F24A C232 F23A 104.8(6) . . ?
F24A C232 C229 114.2(6) . . ?
C209 B200 C201 102.35(16) . . ?
C209 B200 C217 113.21(17) . . ?
C217 B200 C201 113.02(17) . . ?
C225 B200 C201 111.98(17) . . ?
C225 B200 C209 111.37(17) . . ?
C225 B200 C217 105.14(17) . . ?

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
Ir1 P31 C32 C33 52.2(2) . . . . ?
Ir1 P31 C32 C37 -125.51(18) . . . . ?
Ir1 P31 C38 C39 21.7(2) . . . . ?
Ir1 P31 C38 C43 -159.21(18) . . . . ?
Ir1 P31 C44 C45 -84.2(2) . . . . ?
Ir1 P31 C44 C49 86.05(19) . . . . ?
Ir1 N2 C3 C4 179.47(19) . . . . ?
Ir1 N2 C7 C6 -179.64(18) . . . . ?
Ir1 N2 C7 C8 1.8(2) . . . . ?
Ir1 N13 C8 C7 -5.6(3) . . . . ?
Ir1 N13 C8 C9 176.04(17) . . . . ?
Ir1 N13 C12 C11 -176.64(18) . . . . ?
Ir1 C14 C15 C16 -104.9(2) . . . . ?
Ir1 C14 C21 C20 -10.3(3) . . . . ?
Ir1 C15 C16 C17 -30.2(3) . . . . ?
Ir1 C18 C19 C20 -108.9(2) . . . . ?
Ir1 C19 C20 C21 -26.2(3) . . . . ?
P31 C32 C33 C34 179.89(19) . . . . ?
P31 C32 C37 C36 179.0(2) . . . . ?
P31 C38 C39 C40 180.0(2) . . . . ?
P31 C38 C43 C42 178.9(2) . . . . ?
P31 C44 C45 C46 170.22(19) . . . . ?
P31 C44 C49 C48 -171.21(19) . . . . ?
N2 C3 C4 C5 -0.1(4) . . . . ?
N2 C7 C8 N13 2.4(3) . . . . ?
N2 C7 C8 C9 -179.3(2) . . . . ?
N13 C8 C9 C10 1.2(4) . . . . ?
C3 N2 C7 C6 -0.5(3) . . . . ?
C3 N2 C7 C8 -179.1(2) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C4 C5 C6 C7 -0.1(4) . . . . ?
C5 C6 C7 N2 0.3(4) . . . . ?
C5 C6 C7 C8 178.8(2) . . . . ?
C6 C7 C8 N13 -176.2(2) . . . . ?
C6 C7 C8 C9 2.1(4) . . . . ?
C7 N2 C3 C4 0.4(4) . . . . ?
C7 C8 C9 C10 -177.0(2) . . . . ?
C8 N13 C12 C11 1.9(3) . . . . ?
C8 C9 C10 C11 0.9(4) . . . . ?
C9 C10 C11 C12 -1.6(4) . . . . ?
C10 C11 C12 N13 0.2(4) . . . . ?
C12 N13 C8 C7 175.8(2) . . . . ?
C12 N13 C8 C9 -2.6(3) . . . . ?
C14 C15 C16 C17 52.4(3) . . . . ?
C15 C14 C21 C20 -91.3(3) . . . . ?
C15 C16 C17 C18 24.7(4) . . . . ?
C16 C17 C18 Ir1 -7.9(3) . . . . ?
C16 C17 C18 C19 -88.6(3) . . . . ?
C17 C18 C19 Ir1 106.6(2) . . . . ?
C17 C18 C19 C20 -2.3(4) . . . . ?
C18 C19 C20 C21 57.6(4) . . . . ?
C19 C20 C21 C14 22.7(4) . . . . ?
C21 C14 C15 Ir1 108.8(2) . . . . ?
C21 C14 C15 C16 3.9(4) . . . . ?
C32 P31 C38 C39 -107.7(2) . . . . ?
C32 P31 C38 C43 71.4(2) . . . . ?
C32 P31 C44 C45 44.5(2) . . . . ?
C32 P31 C44 C49 -145.21(19) . . . . ?
C32 C33 C34 C35 1.6(4) . . . . ?
C33 C32 C37 C36 1.3(4) . . . . ?
C33 C34 C35 C36 0.3(4) . . . . ?
C34 C35 C36 C37 -1.3(4) . . . . ?
C35 C36 C37 C32 0.5(4) . . . . ?
C37 C32 C33 C34 -2.3(4) . . . . ?
C38 P31 C32 C33 179.80(19) . . . . ?
C38 P31 C32 C37 2.1(2) . . . . ?
C38 P31 C44 C45 152.17(19) . . . . ?
C38 P31 C44 C49 -37.6(2) . . . . ?
C38 C39 C40 C41 1.2(4) . . . . ?
C39 C38 C43 C42 -1.9(4) . . . . ?
C39 C40 C41 C42 -2.1(4) . . . . ?
C40 C41 C42 C43 1.0(4) . . . . ?
C41 C42 C43 C38 1.1(4) . . . . ?
C43 C38 C39 C40 0.8(4) . . . . ?
C44 P31 C32 C33 -72.5(2) . . . . ?
C44 P31 C32 C37 109.8(2) . . . . ?
C44 P31 C38 C39 142.65(19) . . . . ?
C44 P31 C38 C43 -38.2(2) . . . . ?
C44 C45 C46 C47 0.8(4) . . . . ?
C45 C44 C49 C48 -0.7(4) . . . . ?
C45 C46 C47 C48 -0.6(4) . . . . ?
C46 C47 C48 C49 -0.2(4) . . . . ?
C47 C48 C49 C44 0.8(4) . . . . ?
C49 C44 C45 C46 -0.1(4) . . . . ?
C201 C202 C203 C204 2.0(3) . . . . ?
C201 C202 C203 C207 -173.9(2) . . . . ?
C202 C201 C206 C205 1.8(3) . . . . ?
C202 C201 B200 C209 97.4(2) . . . . ?
C202 C201 B200 C217 -24.7(3) . . . . ?
C202 C201 B200 C225 -143.2(2) . . . . ?
C202 C203 C204 C205 0.6(3) . . . . ?
C202 C203 C207 F1 -47.4(3) . . . . ?
C202 C203 C207 F2 72.0(3) . . . . ?
C202 C203 C207 F3 -169.0(2) . . . . ?
C203 C204 C205 C206 -1.8(3) . . . . ?
C203 C204 C205 C208 179.9(2) . . . . ?
C204 C203 C207 F1 136.7(2) . . . . ?
C204 C203 C207 F2 -103.9(3) . . . . ?
C204 C203 C207 F3 15.1(3) . . . . ?
C204 C205 C206 C201 0.5(4) . . . . ?
C204 C205 C208 F4 -150.5(4) . . . . ?
C204 C205 C208 F4A 15.7(7) . . . . ?
C204 C205 C208 F5 88.9(4) . . . . ?
C204 C205 C208 F5A -106.6(7) . . . . ?
C204 C205 C208 F6 -27.6(5) . . . . ?
C204 C205 C208 F6A 138.9(8) . . . . ?
C206 C201 C202 C203 -3.0(3) . . . . ?
C206 C201 B200 C209 -77.0(2) . . . . ?
C206 C201 B200 C217 160.95(19) . . . . ?
C206 C201 B200 C225 42.4(3) . . . . ?
C206 C205 C208 F4 31.2(4) . . . . ?
C206 C205 C208 F4A -162.6(6) . . . . ?
C206 C205 C208 F5 -89.4(4) . . . . ?
C206 C205 C208 F5A 75.1(7) . . . . ?
C206 C205 C208 F6 154.0(4) . . . . ?
C206 C205 C208 F6A -39.4(8) . . . . ?
C207 C203 C204 C205 176.3(2) . . . . ?
C208 C205 C206 C201 178.9(2) . . . . ?
C209 C210 C211 C212 -0.4(3) . . . . ?
C209 C210 C211 C215 179.9(2) . . . . ?
C210 C209 C214 C213 1.0(3) . . . . ?
C210 C209 B200 C201 -83.8(2) . . . . ?
C210 C209 B200 C217 38.1(3) . . . . ?
C210 C209 B200 C225 156.36(19) . . . . ?
C210 C211 C212 C213 1.0(3) . . . . ?
C210 C211 C215 F7 137.0(3) . . . . ?
C210 C211 C215 F7A -64.0(11) . . . . ?
C210 C211 C215 F8 12.9(4) . . . . ?
C210 C211 C215 F8A 170.1(9) . . . . ?
C210 C211 C215 F9 -107.7(3) . . . . ?
C210 C211 C215 F9A 50.3(10) . . . . ?
C211 C212 C213 C214 -0.6(3) . . . . ?
C211 C212 C213 C216 -177.2(2) . . . . ?
C212 C211 C215 F7 -42.7(4) . . . . ?
C212 C211 C215 F7A 116.3(11) . . . . ?
C212 C211 C215 F8 -166.7(3) . . . . ?
C212 C211 C215 F8A -9.5(10) . . . . ?
C212 C211 C215 F9 72.7(4) . . . . ?
C212 C211 C215 F9A -129.4(10) . . . . ?
C212 C213 C214 C209 -0.5(3) . . . . ?
C212 C213 C216 F10 -21.2(3) . . . . ?
C212 C213 C216 F11 100.2(3) . . . . ?
C212 C213 C216 F12 -142.4(2) . . . . ?
C214 C209 C210 C211 -0.6(3) . . . . ?
C214 C209 B200 C201 86.5(2) . . . . ?
C214 C209 B200 C217 -151.52(19) . . . . ?
C214 C209 B200 C225 -33.3(3) . . . . ?
C214 C213 C216 F10 162.1(2) . . . . ?
C214 C213 C216 F11 -76.5(3) . . . . ?
C214 C213 C216 F12 40.9(3) . . . . ?
C215 C211 C212 C213 -179.3(2) . . . . ?
C216 C213 C214 C209 176.2(2) . . . . ?
C217 C218 C219 C220 0.8(3) . . . . ?
C217 C218 C219 C223 177.68(19) . . . . ?
C218 C217 C222 C221 -2.2(3) . . . . ?
C218 C217 B200 C201 152.32(18) . . . . ?
C218 C217 B200 C209 36.5(3) . . . . ?
C218 C217 B200 C225 -85.2(2) . . . . ?
C218 C219 C220 C221 -0.6(3) . . . . ?
C218 C219 C223 F13 129.0(2) . . . . ?
C218 C219 C223 F14 -112.0(2) . . . . ?
C218 C219 C223 F15 8.1(3) . . . . ?
C219 C220 C221 C222 -1.0(3) . . . . ?
C219 C220 C221 C224 178.1(2) . . . . ?
C220 C219 C223 F13 -54.0(3) . . . . ?
C220 C219 C223 F14 65.0(3) . . . . ?
C220 C219 C223 F15 -174.9(2) . . . . ?
C220 C221 C222 C217 2.5(3) . . . . ?
C220 C221 C224 F16 94.6(3) . . . . ?
C220 C221 C224 F17 -25.9(3) . . . . ?
C220 C221 C224 F18 -146.3(2) . . . . ?
C222 C217 C218 C219 0.5(3) . . . . ?
C222 C217 B200 C201 -31.9(3) . . . . ?
C222 C217 B200 C209 -147.69(19) . . . . ?
C222 C217 B200 C225 90.5(2) . . . . ?
C222 C221 C224 F16 -86.3(3) . . . . ?
C222 C221 C224 F17 153.2(2) . . . . ?
C222 C221 C224 F18 32.8(3) . . . . ?
C223 C219 C220 C221 -177.55(19) . . . . ?
C224 C221 C222 C217 -176.6(2) . . . . ?
C225 C226 C227 C228 -1.0(3) . . . . ?
C225 C226 C227 C231 -176.5(2) . . . . ?
C226 C225 C230 C229 0.7(3) . . . . ?
C226 C225 B200 C201 -160.38(19) . . . . ?
C226 C225 B200 C209 -46.5(3) . . . . ?
C226 C225 B200 C217 76.5(2) . . . . ?
C226 C227 C228 C229 1.1(3) . . . . ?
C226 C227 C231 F19 -155.5(2) . . . . ?
C226 C227 C231 F20 85.2(3) . . . . ?
C226 C227 C231 F21 -34.4(3) . . . . ?
C227 C228 C229 C230 -0.4(3) . . . . ?
C227 C228 C229 C232 -177.7(2) . . . . ?
C228 C227 C231 F19 28.9(3) . . . . ?
C228 C227 C231 F20 -90.5(2) . . . . ?
C228 C227 C231 F21 150.0(2) . . . . ?
C228 C229 C230 C225 -0.6(3) . . . . ?
C228 C229 C232 F22 64.5(3) . . . . ?
C228 C229 C232 F22A -104.4(11) . . . . ?
C228 C229 C232 F23 -51.9(3) . . . . ?
C228 C229 C232 F23A 137.9(10) . . . . ?
C228 C229 C232 F24 -172.1(2) . . . . ?
C228 C229 C232 F24A 21.0(11) . . . . ?
C230 C225 C226 C227 0.1(3) . . . . ?
C230 C225 B200 C201 23.9(3) . . . . ?
C230 C225 B200 C209 137.8(2) . . . . ?
C230 C225 B200 C217 -99.2(2) . . . . ?
C230 C229 C232 F22 -112.8(3) . . . . ?
C230 C229 C232 F22A 78.3(11) . . . . ?
C230 C229 C232 F23 130.7(2) . . . . ?
C230 C229 C232 F23A -39.4(11) . . . . ?
C230 C229 C232 F24 10.6(3) . . . . ?
C230 C229 C232 F24A -156.3(11) . . . . ?
C231 C227 C228 C229 176.7(2) . . . . ?
C232 C229 C230 C225 176.7(2) . . . . ?
B200 C201 C202 C203 -177.7(2) . . . . ?
B200 C201 C206 C205 176.6(2) . . . . ?
B200 C209 C210 C211 170.3(2) . . . . ?
B200 C209 C214 C213 -169.8(2) . . . . ?
B200 C217 C218 C219 176.60(19) . . . . ?
B200 C217 C222 C221 -178.17(19) . . . . ?
B200 C225 C226 C227 -176.04(19) . . . . ?
B200 C225 C230 C229 176.7(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 1.241
_oxdiff_exptl_absorpt_empirical_full_min 0.838
####################################################################### 
# 
# 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_0308abc17s
_database_code_depnum_ccdc_archive 'CCDC 1563164'
_audit_update_record             
;
2017-07-19 deposited with the CCDC.
2017-08-15 downloaded from the CCDC.
;

#====================================================================
# [Rh(PPh3)2]2[BArF4]2.hexane
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT302_0308abc17s          
; 
PROBLEM: Anion/Solvent/Minor-Residue Disorder (Resd  2)..  21 % Note
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2017-06-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C72 H60 P4 Rh2, 2(C32 H12 B F24), C6 H14'
_chemical_formula_sum            'C142 H98 B2 F48 P4 Rh2'
_chemical_formula_weight         3067.52
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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                   13.2601(3)
_cell_length_b                   14.7604(3)
_cell_length_c                   18.6577(3)
_cell_angle_alpha                105.7768(16)
_cell_angle_beta                 101.1927(15)
_cell_angle_gamma                103.1955(17)
_cell_volume                     3291.04(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    31941
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.6150
_cell_measurement_theta_min      3.5080
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
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    1.548
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1542
_exptl_crystal_recrystallization_method 
'Crystals grown from CH2Cl2-hexane at 293 K'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            67492
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        27.102
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         3.221
_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    -98.00   1.00   1.00    6.50    --  -23.31 -37.00  30.00   99
  2  ω    -99.00   9.00   1.00    6.50    --  -23.31 -77.00 120.00  108
  3  ω      0.00  99.00   1.00    6.50    --   24.25  37.00-180.00   99
  4  ω      0.00  99.00   1.00    6.50    --   24.25  37.00  90.00   99
  5  ω     -8.00 100.00   1.00    6.50    --   24.25  77.00  60.00  108
  6  ω     -4.00  97.00   1.00    6.50    --   24.25  57.00 -30.00  101
  7  ω    -52.00  57.00   1.00    6.50    --   24.25 -77.00-150.00  109
  8  ω   -110.00 -55.00   1.00    6.50    --  -23.31 178.00 -90.00   55
  9  ω   -112.00 -87.00   1.00    6.50    --  -23.31-178.00   0.00   25
 10  ω    -48.00  52.00   1.00    6.50    --   24.25 -57.00  30.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'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      -0.0316579000
_diffrn_orient_matrix_UB_12      0.0326544000
_diffrn_orient_matrix_UB_13      -0.0009974000
_diffrn_orient_matrix_UB_21      0.0079194000
_diffrn_orient_matrix_UB_22      0.0124246000
_diffrn_orient_matrix_UB_23      0.0405943000
_diffrn_orient_matrix_UB_31      0.0468780000
_diffrn_orient_matrix_UB_32      0.0389278000
_diffrn_orient_matrix_UB_33      0.0061507000
_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                12826
_reflns_number_total             14464
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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         1.347
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1005
_refine_ls_number_reflns         14464
_refine_ls_number_restraints     525
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0448P)²+4.3224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1004
_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
 C207-F1 \\sim C207-F2 \\sim C207-F3 \\sim C207-F1A \\sim C207-F2A \\sim
C207-F3A
 with sigma of 0.01
 F1-F2 \\sim F2-F3 \\sim F3-F1 \\sim F1A-F2A \\sim F2A-F3A \\sim F3A-F1A
 with sigma of 0.01
 C203-F1 \\sim C203-F2 \\sim C203-F3 \\sim C203-F1A \\sim C203-F2A \\sim
C203-F3A
 with sigma of 0.01
 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
 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
C92 \\sim C91 \\sim C90 \\sim F18 \\sim F16 \\sim F10 \\sim F11 \\sim F12 \\sim
F19 \\sim F21 \\sim F17 \\sim F20 \\sim F15 \\sim F1 \\sim F14 \\sim F13 \\sim
F2 \\sim F8 \\sim F6 \\sim F5 \\sim F4 \\sim F24 \\sim F23 \\sim F3 \\sim F7
\\sim F22 \\sim F9 \\sim F1A \\sim F2A \\sim F3A \\sim F5A \\sim F6A \\sim F4A
\\sim F7A \\sim F9A \\sim F8A \\sim F23A \\sim F24A \\sim F22A: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C92) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(F18)
\\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F11) \\sim Ueq,
Uanis(F12) \\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F17)
\\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F1) \\sim Ueq,
Uanis(F14) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F8)
\\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F4) \\sim Ueq,
Uanis(F24) \\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F7)
\\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F1A) \\sim Ueq,
Uanis(F2A) \\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F6A)
\\sim Ueq, Uanis(F4A) \\sim Ueq, Uanis(F7A) \\sim Ueq, Uanis(F9A) \\sim Ueq,
Uanis(F8A) \\sim Ueq, Uanis(F23A) \\sim Ueq, Uanis(F24A) \\sim Ueq, Uanis(F22A)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
 Sof(F5A)=Sof(F6A)=Sof(F4A)=1-FVAR(2)
 Sof(F6)=Sof(F5)=Sof(F4)=FVAR(2)
 Sof(F7A)=Sof(F9A)=Sof(F8A)=1-FVAR(3)
 Sof(F8)=Sof(F7)=Sof(F9)=FVAR(3)
 Sof(F23A)=Sof(F24A)=Sof(F22A)=1-FVAR(4)
 Sof(F24)=Sof(F23)=Sof(F22)=FVAR(4)
5.a Secondary CH2 refined with riding coordinates:
 C91(H91A,H91B), C90(H90A,H90B)
5.b Aromatic/amide H refined with riding coordinates:
 C36(H36), C33(H33), C35(H35), C37(H37), C210(H210), C222(H222), C67(H67),
 C206(H206), C54(H54), C218(H218), C59(H59), C53(H53), C63(H63), C40(H40),
 C39(H39), C214(H214), C43(H43), C57(H57), C69(H69), C65(H65), C68(H68),
 C45(H45), C55(H55), C228(H228), C212(H212), C56(H56), C220(H220), C34(H34),
 C48(H48), C49(H49), C226(H226), C60(H60), C47(H47), C46(H46), C202(H202),
 C230(H230), C62(H62), C42(H42), C61(H61), C41(H41), C204(H204), C66(H66)
5.c Idealised Me refined as rotating group:
 C92(H92A,H92B,H92C)
;
_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 0.52089(2) 0.40092(2) 1.07084(2) 0.01652(5) Uani 1 1 d . . . . .
P31 P 0.64081(4) 0.43242(4) 1.00309(3) 0.01704(11) Uani 1 1 d . . . . .
P51 P 0.52241(4) 0.24326(4) 1.04817(3) 0.01512(11) Uani 1 1 d . . . . .
C32 C 0.58977(19) 0.49184(16) 0.93493(12) 0.0203(4) Uani 1 1 d . . . . .
F18 F -0.13102(13) -0.11939(12) 0.11082(9) 0.0441(4) Uani 1 1 d . U . . .
F16 F -0.08113(15) -0.10053(12) 0.23138(10) 0.0470(4) Uani 1 1 d . U . . .
F10 F 0.60640(13) 0.43977(15) 0.46268(9) 0.0473(4) Uani 1 1 d . U . . .
F11 F 0.57391(12) 0.36723(13) 0.34173(9) 0.0406(4) Uani 1 1 d . U . . .
F12 F 0.62538(13) 0.52475(14) 0.38674(13) 0.0556(5) Uani 1 1 d . U . . .
C36 C 0.4510(2) 0.46894(19) 0.81590(13) 0.0318(6) Uani 1 1 d . . . . .
H36 H 0.3864 0.4295 0.7769 0.038 Uiso 1 1 calc R . . . .
F19 F 0.17288(14) 0.55328(12) 0.60721(10) 0.0465(4) Uani 1 1 d . U . . .
C33 C 0.6515(2) 0.57811(17) 0.92771(14) 0.0254(5) Uani 1 1 d . . . . .
H33 H 0.7202 0.6139 0.9631 0.031 Uiso 1 1 calc R . . . .
F21 F 0.13649(19) 0.44945(15) 0.66407(10) 0.0635(6) Uani 1 1 d . U . . .
F17 F 0.02282(14) -0.13145(12) 0.15894(12) 0.0524(5) Uani 1 1 d . U . . .
F20 F 0.01955(15) 0.52008(16) 0.62910(11) 0.0643(6) Uani 1 1 d . U . . .
C35 C 0.5135(2) 0.5550(2) 0.80985(14) 0.0356(6) Uani 1 1 d . . . . .
H35 H 0.4905 0.5755 0.7670 0.043 Uiso 1 1 calc R . . . .
C37 C 0.48623(19) 0.44167(16) 0.88176(13) 0.0238(5) Uani 1 1 d . . . . .
H37 H 0.4397 0.3889 0.8904 0.029 Uiso 1 1 calc R . . . .
F15 F -0.00015(17) 0.14230(14) 0.01349(9) 0.0538(5) Uani 1 1 d . U . . .
F1 F 0.3764(4) -0.0018(4) 0.30957(16) 0.0610(12) Uani 0.683(9) 1 d D U P A 1
F14 F 0.0090(2) 0.27939(16) 0.09266(11) 0.0655(6) Uani 1 1 d . U . . .
C209 C 0.26425(18) 0.35656(16) 0.37578(12) 0.0200(4) Uani 1 1 d . . . . .
C210 C 0.23383(19) 0.43462(17) 0.35819(13) 0.0239(5) Uani 1 1 d . . . . .
H210 H 0.1606 0.4335 0.3506 0.029 Uiso 1 1 calc R . . . .
C222 C 0.05868(17) 0.08807(17) 0.26636(12) 0.0209(4) Uani 1 1 d . . . . .
H222 H 0.0582 0.0606 0.3069 0.025 Uiso 1 1 calc R . . . .
C217 C 0.11396(17) 0.18836(16) 0.28508(12) 0.0193(4) Uani 1 1 d . . . . .
C67 C 0.8245(2) 0.2026(2) 1.18850(14) 0.0318(6) Uani 1 1 d . . . . .
H67 H 0.8858 0.1945 1.2190 0.038 Uiso 1 1 calc R . . . .
F13 F 0.15182(16) 0.24532(18) 0.07757(12) 0.0670(6) Uani 1 1 d . U . . .
C206 C 0.25574(19) 0.21950(17) 0.50265(13) 0.0244(5) Uani 1 1 d . . . . .
H206 H 0.2237 0.2639 0.5302 0.029 Uiso 1 1 calc R . . . .
C216 C 0.5628(2) 0.44464(19) 0.39398(13) 0.0297(5) Uani 1 1 d . . . . .
C54 C 0.3823(2) 0.15294(18) 1.20307(13) 0.0264(5) Uani 1 1 d . . . . .
H54 H 0.3993 0.1707 1.2579 0.032 Uiso 1 1 calc R . . . .
F2 F 0.3851(6) -0.0637(3) 0.4001(3) 0.0815(14) Uani 0.683(9) 1 d D U P A 1
C218 C 0.11112(18) 0.22312(17) 0.22250(12) 0.0211(4) Uani 1 1 d . . . . .
H218 H 0.1483 0.2902 0.2319 0.025 Uiso 1 1 calc R . . . .
C59 C 0.39411(18) 0.18187(17) 0.89949(12) 0.0217(4) Uani 1 1 d . . . . .
H59 H 0.3599 0.2281 0.9217 0.026 Uiso 1 1 calc R . . . .
C211 C 0.3070(2) 0.51340(18) 0.35144(14) 0.0280(5) Uani 1 1 d . . . . .
C53 C 0.45245(19) 0.19825(16) 1.16903(13) 0.0232(5) Uani 1 1 d . . . . .
H53 H 0.5189 0.2454 1.2005 0.028 Uiso 1 1 calc R . . . .
C52 C 0.42682(17) 0.17557(15) 1.08820(12) 0.0174(4) Uani 1 1 d . . . . .
C63 C 0.53206(18) 0.10150(16) 0.91286(13) 0.0213(4) Uani 1 1 d . . . . .
H63 H 0.5921 0.0920 0.9438 0.026 Uiso 1 1 calc R . . . .
C213 C 0.44740(19) 0.44364(17) 0.38171(12) 0.0247(5) Uani 1 1 d . . . . .
C40 C 0.9009(3) 0.6241(2) 1.18055(18) 0.0489(8) Uani 1 1 d . . . . .
H40 H 0.9165 0.6544 1.2349 0.059 Uiso 1 1 calc R . . . .
C39 C 0.7986(2) 0.56236(19) 1.13815(15) 0.0343(6) Uani 1 1 d . . . . .
H39 H 0.7444 0.5503 1.1640 0.041 Uiso 1 1 calc R . . . .
C214 C 0.37363(18) 0.36427(17) 0.38757(12) 0.0223(4) Uani 1 1 d . . . . .
H214 H 0.3984 0.3134 0.4000 0.027 Uiso 1 1 calc R . . . .
C43 C 0.8552(2) 0.53614(18) 1.02175(16) 0.0296(5) Uani 1 1 d . . . . .
H43 H 0.8401 0.5059 0.9674 0.035 Uiso 1 1 calc R . . . .
C221 C 0.00455(17) 0.02752(17) 0.19063(13) 0.0218(4) Uani 1 1 d . . . . .
F8 F 0.1797(3) 0.6014(3) 0.3420(3) 0.0681(11) Uani 0.706(5) 1 d . U P B 1
C64 C 0.64536(17) 0.22620(15) 1.09817(12) 0.0176(4) Uani 1 1 d . . . . .
C57 C 0.33066(18) 0.10431(17) 1.04329(13) 0.0229(5) Uani 1 1 d . . . . .
H57 H 0.3119 0.0881 0.9886 0.027 Uiso 1 1 calc R . . . .
C44 C 0.67987(17) 0.33689(15) 0.93804(12) 0.0187(4) Uani 1 1 d . . . . .
C69 C 0.65222(18) 0.13196(17) 1.09424(13) 0.0225(4) Uani 1 1 d . . . . .
H69 H 0.5953 0.0754 1.0608 0.027 Uiso 1 1 calc R . . . .
C65 C 0.72819(18) 0.30827(17) 1.14903(13) 0.0233(5) Uani 1 1 d . . . . .
H65 H 0.7234 0.3726 1.1532 0.028 Uiso 1 1 calc R . . . .
C38 C 0.77428(18) 0.51802(16) 1.05873(13) 0.0224(4) Uani 1 1 d . . . . .
C227 C 0.0497(2) 0.39732(18) 0.53111(13) 0.0264(5) Uani 1 1 d . . . . .
C219 C 0.05549(18) 0.16283(17) 0.14632(12) 0.0224(5) Uani 1 1 d . . . . .
C68 C 0.7419(2) 0.12088(19) 1.13906(14) 0.0289(5) Uani 1 1 d . . . . .
H68 H 0.7467 0.0567 1.1358 0.035 Uiso 1 1 calc R . . . .
C229 C -0.09377(19) 0.26381(19) 0.43916(14) 0.0295(5) Uani 1 1 d D . . . .
C201 C 0.23782(18) 0.19965(16) 0.42242(12) 0.0204(4) Uani 1 1 d . . . . .
C45 C 0.76011(18) 0.30120(16) 0.97058(13) 0.0219(4) Uani 1 1 d . . . . .
H45 H 0.7914 0.3253 1.0250 0.026 Uiso 1 1 calc R . . . .
C55 C 0.2867(2) 0.08136(19) 1.15762(15) 0.0282(5) Uani 1 1 d . . . . .
H55 H 0.2387 0.0494 1.1811 0.034 Uiso 1 1 calc R . . . .
C228 C -0.0581(2) 0.34308(19) 0.50750(14) 0.0301(5) Uani 1 1 d . . . . .
H228 H -0.1060 0.3597 0.5372 0.036 Uiso 1 1 calc R . . . .
C212 C 0.4153(2) 0.51908(18) 0.36352(13) 0.0281(5) Uani 1 1 d . . . . .
H212 H 0.4657 0.5733 0.3594 0.034 Uiso 1 1 calc R . . . .
C56 C 0.26180(19) 0.05670(18) 1.07772(15) 0.0288(5) Uani 1 1 d . . . . .
H56 H 0.1971 0.0069 1.0464 0.035 Uiso 1 1 calc R . . . .
C220 C 0.00218(18) 0.06458(17) 0.12965(13) 0.0237(5) Uani 1 1 d . . . . .
H220 H -0.0351 0.0235 0.0780 0.028 Uiso 1 1 calc R . . . .
C34 C 0.6097(2) 0.61119(19) 0.86662(15) 0.0302(5) Uani 1 1 d . . . . .
H34 H 0.6480 0.6727 0.8644 0.036 Uiso 1 1 calc R . . . .
C58 C 0.48220(17) 0.16896(15) 0.94610(12) 0.0176(4) Uani 1 1 d . . . . .
C224 C -0.0463(2) -0.08022(18) 0.17371(14) 0.0294(5) Uani 1 1 d . . . . .
F6 F 0.2850(3) 0.2636(2) 0.65903(12) 0.0690(10) Uani 0.797(4) 1 d D U P C 1
C48 C 0.6706(2) 0.23026(17) 0.81132(14) 0.0263(5) Uani 1 1 d . . . . .
H48 H 0.6401 0.2062 0.7568 0.032 Uiso 1 1 calc R . . . .
C49 C 0.63562(19) 0.30046(16) 0.85793(13) 0.0224(4) Uani 1 1 d . . . . .
H49 H 0.5810 0.3239 0.8350 0.027 Uiso 1 1 calc R . . . .
C226 C 0.11894(18) 0.37318(17) 0.48740(13) 0.0233(5) Uani 1 1 d . . . . .
H226 H 0.1917 0.4135 0.5042 0.028 Uiso 1 1 calc R . . . .
F5 F 0.4355(2) 0.2382(4) 0.66874(14) 0.0916(13) Uani 0.797(4) 1 d D U P C 1
F4 F 0.2933(3) 0.1208(2) 0.64577(14) 0.0770(11) Uani 0.797(4) 1 d D U P C 1
C223 C 0.0541(2) 0.20754(19) 0.08336(13) 0.0289(5) Uani 1 1 d . . . . .
F24 F -0.2243(2) 0.10908(17) 0.3981(2) 0.0805(10) Uani 0.868(5) 1 d D U P D 1
C60 C 0.3561(2) 0.12778(18) 0.82103(13) 0.0271(5) Uani 1 1 d . . . . .
H60 H 0.2960 0.1367 0.7898 0.033 Uiso 1 1 calc R . . . .
C232 C -0.2110(2) 0.2037(2) 0.41038(15) 0.0417(7) Uani 1 1 d D . . . .
C47 C 0.7497(2) 0.19546(17) 0.84413(15) 0.0273(5) Uani 1 1 d . . . . .
H47 H 0.7736 0.1475 0.8123 0.033 Uiso 1 1 calc R . . . .
F23 F -0.25882(18) 0.2086(3) 0.34304(16) 0.0748(10) Uani 0.868(5) 1 d D U P D 1
C46 C 0.79424(19) 0.23072(17) 0.92376(14) 0.0258(5) Uani 1 1 d . . . . .
H46 H 0.8484 0.2065 0.9463 0.031 Uiso 1 1 calc R . . . .
C207 C 0.4035(3) 0.0214(2) 0.38437(16) 0.0508(8) Uani 1 1 d D . . . .
C202 C 0.28642(19) 0.13246(17) 0.38610(13) 0.0244(5) Uani 1 1 d . . . . .
H202 H 0.2758 0.1156 0.3317 0.029 Uiso 1 1 calc R . . . .
C230 C -0.02332(19) 0.23811(17) 0.39687(13) 0.0242(5) Uani 1 1 d . . . . .
H230 H -0.0502 0.1822 0.3511 0.029 Uiso 1 1 calc R . . . .
C62 C 0.4937(2) 0.04798(17) 0.83412(14) 0.0274(5) Uani 1 1 d . . . . .
H62 H 0.5280 0.0022 0.8115 0.033 Uiso 1 1 calc R . . . .
C42 C 0.9572(2) 0.59801(19) 1.06418(18) 0.0378(6) Uani 1 1 d . . . . .
H42 H 1.0117 0.6107 1.0387 0.045 Uiso 1 1 calc R . . . .
B200 B 0.1744(2) 0.25891(18) 0.37558(13) 0.0197(5) Uani 1 1 d . . . . .
C203 C 0.3497(2) 0.08922(19) 0.42640(14) 0.0320(6) Uani 1 1 d D . . . .
C208 C 0.3358(2) 0.1997(2) 0.62828(15) 0.0421(7) Uani 1 1 d D . . . .
F3 F 0.5106(3) 0.0564(4) 0.4085(4) 0.1011(19) Uani 0.683(9) 1 d D U P A 1
C215 C 0.2700(3) 0.5924(2) 0.3283(2) 0.0477(8) Uani 1 1 d . . . . .
C231 C 0.0939(2) 0.4794(2) 0.60726(15) 0.0343(6) Uani 1 1 d . . . . .
F7 F 0.3415(4) 0.6802(3) 0.3585(4) 0.1062(17) Uani 0.706(5) 1 d . U P B 1
C61 C 0.4063(2) 0.06065(18) 0.78855(13) 0.0310(5) Uani 1 1 d . . . . .
H61 H 0.3805 0.0234 0.7349 0.037 Uiso 1 1 calc R . . . .
C41 C 0.9800(2) 0.6412(2) 1.14331(19) 0.0466(8) Uani 1 1 d . . . . .
H41 H 1.0504 0.6829 1.1723 0.056 Uiso 1 1 calc R . . . .
C225 C 0.08596(18) 0.29163(16) 0.41932(12) 0.0203(4) Uani 1 1 d . . . . .
F22 F -0.26807(19) 0.2324(3) 0.45690(18) 0.0947(14) Uani 0.868(5) 1 d D U P D 1
F9 F 0.2505(5) 0.5718(4) 0.2501(3) 0.0968(14) Uani 0.706(5) 1 d . U P B 1
C205 C 0.3186(2) 0.17643(18) 0.54275(13) 0.0305(5) Uani 1 1 d D . . . .
C204 C 0.3667(2) 0.1106(2) 0.50536(15) 0.0365(6) Uani 1 1 d . . . . .
H204 H 0.4099 0.0813 0.5331 0.044 Uiso 1 1 calc R . . . .
C66 C 0.81824(19) 0.2964(2) 1.19393(14) 0.0309(5) Uani 1 1 d . . . . .
H66 H 0.8751 0.3526 1.2281 0.037 Uiso 1 1 calc R . . . .
C92 C 1.1016(6) 0.8514(5) 1.3777(4) 0.149(3) Uani 1 1 d . U . . .
H92A H 1.1074 0.8845 1.3391 0.224 Uiso 1 1 calc GR . . . .
H92B H 1.0835 0.7800 1.3526 0.224 Uiso 1 1 calc GR . . . .
H92C H 1.1704 0.8749 1.4177 0.224 Uiso 1 1 calc GR . . . .
C91 C 1.0019(7) 0.8775(6) 1.4198(5) 0.152(2) Uani 1 1 d . U . . .
H91A H 0.9372 0.8683 1.3785 0.183 Uiso 1 1 calc R . . . .
H91B H 0.9820 0.8300 1.4470 0.183 Uiso 1 1 calc R . . . .
C90 C 1.0328(7) 0.9753(7) 1.4735(5) 0.161(3) Uani 1 1 d . U . . .
H90A H 1.0505 1.0192 1.4430 0.193 Uiso 1 1 calc R . . . .
H90B H 1.1020 0.9827 1.5095 0.193 Uiso 1 1 calc R . . . .
F1A F 0.4368(9) -0.0337(7) 0.4193(5) 0.074(2) Uani 0.317(9) 1 d D U P A 2
F2A F 0.4849(8) 0.0704(6) 0.3644(8) 0.094(3) Uani 0.317(9) 1 d D U P A 2
F3A F 0.3336(8) -0.0389(8) 0.3165(5) 0.098(3) Uani 0.317(9) 1 d D U P A 2
F5A F 0.2527(7) 0.1657(10) 0.6491(5) 0.080(3) Uani 0.203(4) 1 d D U P C 2
F6A F 0.4122(9) 0.1627(9) 0.6572(4) 0.064(3) Uani 0.203(4) 1 d D U P C 2
F4A F 0.3758(11) 0.2951(4) 0.6648(4) 0.070(3) Uani 0.203(4) 1 d D U P C 2
F7A F 0.1696(10) 0.5639(9) 0.2900(9) 0.099(3) Uani 0.294(5) 1 d . U P B 2
F9A F 0.2768(12) 0.6651(8) 0.3930(7) 0.101(3) Uani 0.294(5) 1 d . U P B 2
F8A F 0.3226(9) 0.6322(8) 0.2929(7) 0.067(2) Uani 0.294(5) 1 d . U P B 2
F23A F -0.2445(9) 0.1726(13) 0.4639(7) 0.063(3) Uani 0.132(5) 1 d D U P D 2
F24A F -0.2750(7) 0.2522(9) 0.3891(12) 0.077(4) Uani 0.132(5) 1 d D U P D 2
F22A F -0.2304(9) 0.1239(9) 0.3512(8) 0.069(4) Uani 0.132(5) 1 d D U P D 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
Rh1 P31 2.2594(6) . ?
Rh1 P51 2.2547(5) . ?
Rh1 C32 2.401(2) 2_667 ?
Rh1 C36 2.335(2) 2_667 ?
Rh1 C33 2.380(2) 2_667 ?
Rh1 C35 2.308(2) 2_667 ?
Rh1 C37 2.281(2) 2_667 ?
Rh1 C34 2.269(2) 2_667 ?
P31 C32 1.841(2) . ?
P31 C44 1.838(2) . ?
P31 C38 1.833(2) . ?
P51 C52 1.833(2) . ?
P51 C64 1.821(2) . ?
P51 C58 1.821(2) . ?
C32 Rh1 2.401(2) 2_667 ?
C32 C33 1.403(3) . ?
C32 C37 1.423(3) . ?
F18 C224 1.340(3) . ?
F16 C224 1.329(3) . ?
F10 C216 1.328(3) . ?
F11 C216 1.344(3) . ?
F12 C216 1.337(3) . ?
C36 Rh1 2.335(2) 2_667 ?
C36 H36 0.9500 . ?
C36 C35 1.395(4) . ?
C36 C37 1.422(3) . ?
F19 C231 1.329(3) . ?
C33 Rh1 2.380(2) 2_667 ?
C33 H33 0.9500 . ?
C33 C34 1.423(3) . ?
F21 C231 1.332(3) . ?
F17 C224 1.337(3) . ?
F20 C231 1.338(3) . ?
C35 Rh1 2.308(2) 2_667 ?
C35 H35 0.9500 . ?
C35 C34 1.397(4) . ?
C37 Rh1 2.281(2) 2_667 ?
C37 H37 0.9500 . ?
F15 C223 1.335(3) . ?
F1 C207 1.298(4) . ?
F14 C223 1.321(3) . ?
C209 C210 1.402(3) . ?
C209 C214 1.397(3) . ?
C209 B200 1.646(3) . ?
C210 H210 0.9500 . ?
C210 C211 1.386(3) . ?
C222 H222 0.9500 . ?
C222 C217 1.405(3) . ?
C222 C221 1.392(3) . ?
C217 C218 1.395(3) . ?
C217 B200 1.648(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.380(4) . ?
C67 C66 1.383(4) . ?
F13 C223 1.326(3) . ?
C206 H206 0.9500 . ?
C206 C201 1.405(3) . ?
C206 C205 1.384(3) . ?
C216 C213 1.498(3) . ?
C54 H54 0.9500 . ?
C54 C53 1.376(3) . ?
C54 C55 1.387(4) . ?
F2 C207 1.346(4) . ?
C218 H218 0.9500 . ?
C218 C219 1.401(3) . ?
C59 H59 0.9500 . ?
C59 C58 1.398(3) . ?
C59 C60 1.389(3) . ?
C211 C212 1.388(4) . ?
C211 C215 1.497(4) . ?
C53 H53 0.9500 . ?
C53 C52 1.406(3) . ?
C52 C57 1.388(3) . ?
C63 H63 0.9500 . ?
C63 C58 1.392(3) . ?
C63 C62 1.391(3) . ?
C213 C214 1.389(3) . ?
C213 C212 1.379(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.387(4) . ?
C40 C41 1.379(5) . ?
C39 H39 0.9500 . ?
C39 C38 1.385(3) . ?
C214 H214 0.9500 . ?
C43 H43 0.9500 . ?
C43 C38 1.398(3) . ?
C43 C42 1.385(4) . ?
C221 C220 1.388(3) . ?
C221 C224 1.496(3) . ?
F8 C215 1.299(4) . ?
C64 C69 1.398(3) . ?
C64 C65 1.392(3) . ?
C57 H57 0.9500 . ?
C57 C56 1.386(3) . ?
C44 C45 1.399(3) . ?
C44 C49 1.395(3) . ?
C69 H69 0.9500 . ?
C69 C68 1.385(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.394(3) . ?
C227 C228 1.386(3) . ?
C227 C226 1.385(3) . ?
C227 C231 1.499(3) . ?
C219 C220 1.379(3) . ?
C219 C223 1.495(3) . ?
C68 H68 0.9500 . ?
C229 C228 1.386(3) . ?
C229 C232 1.509(4) . ?
C229 C230 1.387(3) . ?
C201 C202 1.398(3) . ?
C201 B200 1.644(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.387(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.387(4) . ?
C228 H228 0.9500 . ?
C212 H212 0.9500 . ?
C56 H56 0.9500 . ?
C220 H220 0.9500 . ?
C34 Rh1 2.269(2) 2_667 ?
C34 H34 0.9500 . ?
F6 C208 1.348(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.390(3) . ?
C48 C47 1.380(3) . ?
C49 H49 0.9500 . ?
C226 H226 0.9500 . ?
C226 C225 1.402(3) . ?
F5 C208 1.294(4) . ?
F4 C208 1.327(3) . ?
F24 C232 1.315(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.386(4) . ?
C232 F23 1.322(3) . ?
C232 F22 1.307(3) . ?
C232 F23A 1.317(6) . ?
C232 F24A 1.301(6) . ?
C232 F22A 1.310(6) . ?
C47 H47 0.9500 . ?
C47 C46 1.388(3) . ?
C46 H46 0.9500 . ?
C207 C203 1.496(4) . ?
C207 F3 1.333(4) . ?
C207 F1A 1.274(5) . ?
C207 F2A 1.331(5) . ?
C207 F3A 1.345(5) . ?
C202 H202 0.9500 . ?
C202 C203 1.392(3) . ?
C230 H230 0.9500 . ?
C230 C225 1.400(3) . ?
C62 H62 0.9500 . ?
C62 C61 1.380(4) . ?
C42 H42 0.9500 . ?
C42 C41 1.380(4) . ?
B200 C225 1.640(3) . ?
C203 C204 1.381(3) . ?
C208 C205 1.497(3) . ?
C208 F5A 1.280(6) . ?
C208 F6A 1.348(5) . ?
C208 F4A 1.313(6) . ?
C215 F7 1.317(5) . ?
C215 F9 1.366(5) . ?
C215 F7A 1.293(12) . ?
C215 F9A 1.352(11) . ?
C215 F8A 1.213(7) . ?
C61 H61 0.9500 . ?
C41 H41 0.9500 . ?
C205 C204 1.387(4) . ?
C204 H204 0.9500 . ?
C66 H66 0.9500 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C92 C91 1.727(11) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C90 1.428(10) . ?
C90 C90 1.582(16) 2_778 ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?

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
P31 Rh1 C32 107.70(6) . 2_667 ?
P31 Rh1 C36 113.33(8) . 2_667 ?
P31 Rh1 C33 135.89(6) . 2_667 ?
P31 Rh1 C35 145.17(9) . 2_667 ?
P31 Rh1 C37 97.02(7) . 2_667 ?
P31 Rh1 C34 170.53(6) . 2_667 ?
P51 Rh1 P31 93.19(2) . . ?
P51 Rh1 C32 145.50(6) . 2_667 ?
P51 Rh1 C36 132.94(6) . 2_667 ?
P51 Rh1 C33 113.37(6) . 2_667 ?
P51 Rh1 C35 104.16(7) . 2_667 ?
P51 Rh1 C37 167.82(6) . 2_667 ?
P51 Rh1 C34 95.17(6) . 2_667 ?
C36 Rh1 C32 63.15(8) 2_667 2_667 ?
C36 Rh1 C33 74.13(9) 2_667 2_667 ?
C33 Rh1 C32 34.14(8) 2_667 2_667 ?
C35 Rh1 C32 73.99(8) 2_667 2_667 ?
C35 Rh1 C36 34.96(10) 2_667 2_667 ?
C35 Rh1 C33 63.24(9) 2_667 2_667 ?
C37 Rh1 C32 35.27(8) 2_667 2_667 ?
C37 Rh1 C36 35.85(8) 2_667 2_667 ?
C37 Rh1 C33 62.83(8) 2_667 2_667 ?
C37 Rh1 C35 63.67(9) 2_667 2_667 ?
C34 Rh1 C32 62.83(8) 2_667 2_667 ?
C34 Rh1 C36 63.43(10) 2_667 2_667 ?
C34 Rh1 C33 35.55(8) 2_667 2_667 ?
C34 Rh1 C35 35.53(10) 2_667 2_667 ?
C34 Rh1 C37 75.23(9) 2_667 2_667 ?
C32 P31 Rh1 109.41(7) . . ?
C44 P31 Rh1 124.13(7) . . ?
C44 P31 C32 100.13(10) . . ?
C38 P31 Rh1 116.69(8) . . ?
C38 P31 C32 103.83(11) . . ?
C38 P31 C44 99.86(10) . . ?
C52 P51 Rh1 112.26(7) . . ?
C64 P51 Rh1 115.74(7) . . ?
C64 P51 C52 98.98(10) . . ?
C64 P51 C58 110.20(10) . . ?
C58 P51 Rh1 114.48(7) . . ?
C58 P51 C52 103.44(10) . . ?
P31 C32 Rh1 137.41(11) . 2_667 ?
C33 C32 Rh1 72.13(13) . 2_667 ?
C33 C32 P31 123.45(18) . . ?
C33 C32 C37 118.6(2) . . ?
C37 C32 Rh1 67.79(12) . 2_667 ?
C37 C32 P31 117.59(17) . . ?
Rh1 C36 H36 130.2 2_667 . ?
C35 C36 Rh1 71.46(14) . 2_667 ?
C35 C36 H36 120.8 . . ?
C35 C36 C37 118.5(2) . . ?
C37 C36 Rh1 70.00(12) . 2_667 ?
C37 C36 H36 120.8 . . ?
Rh1 C33 H33 130.2 2_667 . ?
C32 C33 Rh1 73.73(13) . 2_667 ?
C32 C33 H33 120.5 . . ?
C32 C33 C34 119.1(2) . . ?
C34 C33 Rh1 67.98(13) . 2_667 ?
C34 C33 H33 120.5 . . ?
Rh1 C35 H35 128.0 2_667 . ?
C36 C35 Rh1 73.58(14) . 2_667 ?
C36 C35 H35 119.9 . . ?
C36 C35 C34 120.2(2) . . ?
C34 C35 Rh1 70.71(14) . 2_667 ?
C34 C35 H35 119.9 . . ?
Rh1 C37 H37 120.6 2_667 . ?
C32 C37 Rh1 76.94(12) . 2_667 ?
C32 C37 H37 119.3 . . ?
C36 C37 Rh1 74.15(13) . 2_667 ?
C36 C37 C32 121.4(2) . . ?
C36 C37 H37 119.3 . . ?
C210 C209 B200 121.4(2) . . ?
C214 C209 C210 115.6(2) . . ?
C214 C209 B200 122.8(2) . . ?
C209 C210 H210 118.9 . . ?
C211 C210 C209 122.2(2) . . ?
C211 C210 H210 118.9 . . ?
C217 C222 H222 118.8 . . ?
C221 C222 H222 118.8 . . ?
C221 C222 C217 122.4(2) . . ?
C222 C217 B200 121.23(19) . . ?
C218 C217 C222 115.41(19) . . ?
C218 C217 B200 123.34(19) . . ?
C68 C67 H67 119.8 . . ?
C68 C67 C66 120.3(2) . . ?
C66 C67 H67 119.8 . . ?
C201 C206 H206 119.0 . . ?
C205 C206 H206 119.0 . . ?
C205 C206 C201 122.1(2) . . ?
F10 C216 F11 105.5(2) . . ?
F10 C216 F12 107.2(2) . . ?
F10 C216 C213 113.5(2) . . ?
F11 C216 C213 111.65(19) . . ?
F12 C216 F11 105.7(2) . . ?
F12 C216 C213 112.6(2) . . ?
C53 C54 H54 119.9 . . ?
C53 C54 C55 120.2(2) . . ?
C55 C54 H54 119.9 . . ?
C217 C218 H218 118.8 . . ?
C217 C218 C219 122.4(2) . . ?
C219 C218 H218 118.8 . . ?
C58 C59 H59 119.7 . . ?
C60 C59 H59 119.7 . . ?
C60 C59 C58 120.6(2) . . ?
C210 C211 C212 120.9(2) . . ?
C210 C211 C215 120.4(2) . . ?
C212 C211 C215 118.7(2) . . ?
C54 C53 H53 119.6 . . ?
C54 C53 C52 120.7(2) . . ?
C52 C53 H53 119.6 . . ?
C53 C52 P51 117.74(16) . . ?
C57 C52 P51 123.68(17) . . ?
C57 C52 C53 118.6(2) . . ?
C58 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C62 C63 C58 119.8(2) . . ?
C214 C213 C216 118.5(2) . . ?
C212 C213 C216 120.5(2) . . ?
C212 C213 C214 121.0(2) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C41 C40 C39 119.7(3) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 C40 120.9(3) . . ?
C38 C39 H39 119.5 . . ?
C209 C214 H214 118.8 . . ?
C213 C214 C209 122.3(2) . . ?
C213 C214 H214 118.8 . . ?
C38 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C38 120.2(2) . . ?
C222 C221 C224 119.9(2) . . ?
C220 C221 C222 120.9(2) . . ?
C220 C221 C224 119.2(2) . . ?
C69 C64 P51 120.92(16) . . ?
C65 C64 P51 119.33(17) . . ?
C65 C64 C69 119.2(2) . . ?
C52 C57 H57 119.8 . . ?
C56 C57 C52 120.5(2) . . ?
C56 C57 H57 119.8 . . ?
C45 C44 P31 118.09(16) . . ?
C49 C44 P31 123.23(17) . . ?
C49 C44 C45 118.66(19) . . ?
C64 C69 H69 120.0 . . ?
C68 C69 C64 120.1(2) . . ?
C68 C69 H69 120.0 . . ?
C64 C65 H65 119.9 . . ?
C64 C65 C66 120.3(2) . . ?
C66 C65 H65 119.9 . . ?
C39 C38 P31 121.06(19) . . ?
C39 C38 C43 118.8(2) . . ?
C43 C38 P31 120.10(18) . . ?
C228 C227 C231 119.8(2) . . ?
C226 C227 C228 120.9(2) . . ?
C226 C227 C231 119.2(2) . . ?
C218 C219 C223 118.5(2) . . ?
C220 C219 C218 120.9(2) . . ?
C220 C219 C223 120.6(2) . . ?
C67 C68 C69 120.3(2) . . ?
C67 C68 H68 119.8 . . ?
C69 C68 H68 119.8 . . ?
C228 C229 C232 119.6(2) . . ?
C228 C229 C230 121.1(2) . . ?
C230 C229 C232 119.2(2) . . ?
C206 C201 B200 122.6(2) . . ?
C202 C201 C206 115.3(2) . . ?
C202 C201 B200 121.83(19) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.3(2) . . ?
C46 C45 H45 119.8 . . ?
C54 C55 H55 120.2 . . ?
C56 C55 C54 119.6(2) . . ?
C56 C55 H55 120.2 . . ?
C227 C228 C229 117.7(2) . . ?
C227 C228 H228 121.1 . . ?
C229 C228 H228 121.1 . . ?
C211 C212 H212 121.0 . . ?
C213 C212 C211 118.0(2) . . ?
C213 C212 H212 121.0 . . ?
C57 C56 C55 120.4(2) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C221 C220 H220 121.0 . . ?
C219 C220 C221 118.0(2) . . ?
C219 C220 H220 121.0 . . ?
Rh1 C34 H34 121.6 2_667 . ?
C33 C34 Rh1 76.47(14) . 2_667 ?
C33 C34 H34 119.3 . . ?
C35 C34 Rh1 73.75(15) . 2_667 ?
C35 C34 C33 121.3(2) . . ?
C35 C34 H34 119.3 . . ?
C59 C58 P51 116.05(16) . . ?
C63 C58 P51 124.75(17) . . ?
C63 C58 C59 119.20(19) . . ?
F18 C224 C221 112.6(2) . . ?
F16 C224 F18 106.5(2) . . ?
F16 C224 F17 107.3(2) . . ?
F16 C224 C221 113.3(2) . . ?
F17 C224 F18 105.5(2) . . ?
F17 C224 C221 111.2(2) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.1(2) . . ?
C44 C49 H49 119.6 . . ?
C48 C49 C44 120.7(2) . . ?
C48 C49 H49 119.6 . . ?
C227 C226 H226 118.7 . . ?
C227 C226 C225 122.6(2) . . ?
C225 C226 H226 118.7 . . ?
F15 C223 C219 112.7(2) . . ?
F14 C223 F15 105.8(2) . . ?
F14 C223 F13 106.3(2) . . ?
F14 C223 C219 113.0(2) . . ?
F13 C223 F15 105.4(2) . . ?
F13 C223 C219 112.9(2) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 C59 119.7(2) . . ?
C61 C60 H60 120.1 . . ?
F24 C232 C229 112.5(2) . . ?
F24 C232 F23 104.8(3) . . ?
F23 C232 C229 112.3(2) . . ?
F22 C232 C229 113.4(2) . . ?
F22 C232 F24 108.0(3) . . ?
F22 C232 F23 105.2(3) . . ?
F23A C232 C229 111.8(5) . . ?
F24A C232 C229 113.4(5) . . ?
F24A C232 F23A 106.2(6) . . ?
F24A C232 F22A 106.5(6) . . ?
F22A C232 C229 113.0(5) . . ?
F22A C232 F23A 105.4(6) . . ?
C48 C47 H47 120.1 . . ?
C48 C47 C46 119.9(2) . . ?
C46 C47 H47 120.1 . . ?
C45 C46 C47 120.3(2) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
F1 C207 F2 106.9(3) . . ?
F1 C207 C203 115.6(3) . . ?
F1 C207 F3 107.1(3) . . ?
F2 C207 C203 111.4(3) . . ?
F3 C207 F2 102.0(3) . . ?
F3 C207 C203 112.7(3) . . ?
F1A C207 C203 115.8(4) . . ?
F1A C207 F2A 108.6(5) . . ?
F1A C207 F3A 106.6(5) . . ?
F2A C207 C203 111.7(4) . . ?
F2A C207 F3A 104.3(5) . . ?
F3A C207 C203 109.1(4) . . ?
C201 C202 H202 118.7 . . ?
C203 C202 C201 122.7(2) . . ?
C203 C202 H202 118.7 . . ?
C229 C230 H230 118.8 . . ?
C229 C230 C225 122.3(2) . . ?
C225 C230 H230 118.8 . . ?
C63 C62 H62 119.6 . . ?
C61 C62 C63 120.7(2) . . ?
C61 C62 H62 119.6 . . ?
C43 C42 H42 119.9 . . ?
C41 C42 C43 120.2(3) . . ?
C41 C42 H42 119.9 . . ?
C209 B200 C217 108.52(17) . . ?
C201 B200 C209 108.07(18) . . ?
C201 B200 C217 110.34(18) . . ?
C225 B200 C209 110.64(18) . . ?
C225 B200 C217 110.25(18) . . ?
C225 B200 C201 108.98(18) . . ?
C202 C203 C207 119.8(2) . . ?
C204 C203 C207 119.3(2) . . ?
C204 C203 C202 120.8(2) . . ?
F6 C208 C205 113.7(2) . . ?
F5 C208 F6 105.0(3) . . ?
F5 C208 F4 108.6(3) . . ?
F5 C208 C205 114.7(3) . . ?
F4 C208 F6 102.4(3) . . ?
F4 C208 C205 111.6(2) . . ?
F5A C208 C205 115.1(4) . . ?
F5A C208 F6A 106.2(5) . . ?
F5A C208 F4A 109.6(5) . . ?
F6A C208 C205 110.4(4) . . ?
F4A C208 C205 111.2(4) . . ?
F4A C208 F6A 103.7(5) . . ?
F8 C215 C211 115.1(3) . . ?
F8 C215 F7 107.7(4) . . ?
F8 C215 F9 104.1(4) . . ?
F7 C215 C211 114.0(3) . . ?
F7 C215 F9 104.8(4) . . ?
F9 C215 C211 110.2(3) . . ?
F7A C215 C211 113.7(5) . . ?
F7A C215 F9A 104.1(9) . . ?
F9A C215 C211 108.7(5) . . ?
F8A C215 C211 115.5(4) . . ?
F8A C215 F7A 108.3(8) . . ?
F8A C215 F9A 105.5(8) . . ?
F19 C231 F21 104.9(2) . . ?
F19 C231 F20 105.7(2) . . ?
F19 C231 C227 113.3(2) . . ?
F21 C231 F20 107.4(2) . . ?
F21 C231 C227 112.0(2) . . ?
F20 C231 C227 112.9(2) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 120.0(2) . . ?
C62 C61 H61 120.0 . . ?
C40 C41 C42 120.3(3) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C226 C225 B200 120.4(2) . . ?
C230 C225 C226 115.2(2) . . ?
C230 C225 B200 124.14(19) . . ?
C206 C205 C208 120.4(2) . . ?
C206 C205 C204 121.4(2) . . ?
C204 C205 C208 118.2(2) . . ?
C203 C204 C205 117.7(2) . . ?
C203 C204 H204 121.2 . . ?
C205 C204 H204 121.2 . . ?
C67 C66 C65 119.7(2) . . ?
C67 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
C92 C91 H91A 108.9 . . ?
C92 C91 H91B 108.9 . . ?
H91A C91 H91B 107.7 . . ?
C90 C91 C92 113.4(7) . . ?
C90 C91 H91A 108.9 . . ?
C90 C91 H91B 108.9 . . ?
C91 C90 C90 128.5(11) . 2_778 ?
C91 C90 H90A 105.2 . . ?
C91 C90 H90B 105.2 . . ?
C90 C90 H90A 105.2 2_778 . ?
C90 C90 H90B 105.2 2_778 . ?
H90A C90 H90B 105.9 . . ?

_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 1.491
_oxdiff_exptl_absorpt_empirical_full_min 0.647
####################################################################### 
# 
# 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_0286abc17s
_database_code_depnum_ccdc_archive 'CCDC 1563158'
_audit_update_record             
;
2017-07-19 deposited with the CCDC.
2017-08-15 downloaded from the CCDC.
;

#====================================================================
# [(Axle-db24c8-bipy)Ir(PPh3)2H2]2[BArF4]
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT301_0286abc17s          
; 
PROBLEM: Main Residue  Disorder ..............(Resd  1)..         28 % Note
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;

_vrf_PLAT606_0286abc17s          
; 
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: 
Problematic solvent disorder in the solution was treated using the SQUEEZE 
algorithm.  See _platon_squeeze for details. 
;
#====================================================================

_audit_creation_date             2017-04-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         
'C62 H66 Ir N3 P2, 2(C32 H12 B F24), C24 H32 O8'
_chemical_formula_sum            'C150 H122 B2 F48 Ir N3 O8 P2'
_chemical_formula_weight         3282.26
_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'
O O 0.0106 0.0060 '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      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                   16.6021(4)
_cell_length_b                   18.6428(4)
_cell_length_c                   28.5944(4)
_cell_angle_alpha                75.5500(15)
_cell_angle_beta                 84.8989(15)
_cell_angle_gamma                65.815(2)
_cell_volume                     7817.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    54575
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.2370
_cell_measurement_theta_min      3.6310
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    0.986
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
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    1.394
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             3312
_exptl_crystal_recrystallization_method 
'Crystals grown from CH2Cl2-hexane at 293 K'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.2
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            199269
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        27.103
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         3.195
_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    -64.00  57.00   1.00   12.50    --  -23.16  19.00-180.00  121
  2  ω   -110.00 -55.00   1.00   12.50    --  -23.16 178.00 120.00   55
  3  ω     -8.00 100.00   1.00   12.50    --   24.25  77.00   0.00  108
  4  ω     -8.00 100.00   1.00   12.50    --   24.25  77.00-180.00  108
  5  ω     -4.00  97.00   1.00   12.50    --   24.25  57.00 120.00  101
  6  ω    -48.00  52.00   1.00   12.50    --   24.25 -57.00-120.00  100
  7  ω    -74.00 -16.00   1.00   12.50    --  -23.16 116.00  92.00   58
  8  ω   -112.00 -57.00   1.00   12.50    --  -23.16-178.00 -90.00   55
  9  ω     -4.00  97.00   1.00   12.50    --   24.25  57.00 -90.00  101
 10  ω    -20.00  65.00   1.00   12.50    --   24.25 -99.00 -30.00   85
 11  ω    -20.00  65.00   1.00   12.50    --   24.25 -99.00  60.00   85
 12  ω    -20.00  41.00   1.00   12.50    --   24.25 -99.00-120.00   61
 13  ω     34.00 111.00   1.00   12.50    --   24.25-178.00  90.00   77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'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      -0.0310655000
_diffrn_orient_matrix_UB_12      0.0318654000
_diffrn_orient_matrix_UB_13      -0.0169306000
_diffrn_orient_matrix_UB_21      0.0208947000
_diffrn_orient_matrix_UB_22      -0.0195822000
_diffrn_orient_matrix_UB_23      -0.0187851000
_diffrn_orient_matrix_UB_31      -0.0281478000
_diffrn_orient_matrix_UB_32      -0.0210219000
_diffrn_orient_matrix_UB_33      0.0040983000
_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                30904
_reflns_number_total             34434
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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         0.848
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2274
_refine_ls_number_reflns         34434
_refine_ls_number_restraints     1807
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.187
_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)+(0.0387P)²+6.3438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0824
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups, All Ir(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C28A-C27 \\sim C29-C27 \\sim C30-C27 \\sim C29A-C27 \\sim C30A-C27 \\sim
C28-C27
 with sigma of 0.01
 C28A-C21 \\sim C29-C21 \\sim C30-C21 \\sim C29A-C21 \\sim C30A-C21 \\sim
C28-C21
 with sigma of 0.01
 C28-C29 \\sim C29-C30 \\sim C30-C28 \\sim C28A-C29A \\sim C29A-C30A \\sim
C30A-C28A
 with sigma of 0.01
 C207-F101 \\sim C207-F102 \\sim C207-F103 \\sim C207-F201 \\sim C207-F202
\\sim C207-F203
 with sigma of 0.01
 F101-F102 \\sim F102-F103 \\sim F103-F101 \\sim F201-F202 \\sim F202-F203
\\sim F203-F201
 with sigma of 0.01
 C203-F101 \\sim C203-F102 \\sim C203-F103 \\sim C203-F201 \\sim C203-F202
\\sim C203-F203
 with sigma of 0.01
 C215-F107 \\sim C215-F108 \\sim C215-F109 \\sim C215-F207 \\sim C215-F208
\\sim C215-F209
 with sigma of 0.01
 F107-F108 \\sim F108-F109 \\sim F109-F107 \\sim F207-F208 \\sim F208-F209
\\sim F209-F207
 with sigma of 0.01
 C211-F107 \\sim C211-F108 \\sim C211-F109 \\sim C211-F207 \\sim C211-F208
\\sim C211-F209
 with sigma of 0.01
 C231-F119 \\sim C231-F120 \\sim C231-F121 \\sim C231-F219 \\sim C231-F220
\\sim C231-F221
 with sigma of 0.01
 F119-F120 \\sim F120-F121 \\sim F121-F119 \\sim F219-F220 \\sim F220-F221
\\sim F221-F219
 with sigma of 0.01
 C227-F119 \\sim C227-F120 \\sim C227-F121 \\sim C227-F219 \\sim C227-F220
\\sim C227-F221
 with sigma of 0.01
 C223-F113 \\sim C223-F114 \\sim C223-F115 \\sim C323-F213 \\sim C323-F214
\\sim C323-F215
 with sigma of 0.01
 F113-F114 \\sim F114-F115 \\sim F115-F113 \\sim F213-F214 \\sim F214-F215
\\sim F215-F213
 with sigma of 0.01
 C219-F113 \\sim C219-F114 \\sim C219-F115 \\sim C219-F213 \\sim C219-F214
\\sim C219-F215
 with sigma of 0.01
 C219-C223 \\sim C219-C323
 with sigma of 0.01
 C423-F313 \\sim C423-F314 \\sim C423-F315 \\sim C423-F413 \\sim C423-F414
\\sim C423-F415
 with sigma of 0.01
 F313-F314 \\sim F314-F315 \\sim F315-F313 \\sim F413-F414 \\sim F414-F415
\\sim F415-F413
 with sigma of 0.01
 C419-F313 \\sim C419-F314 \\sim C419-F315 \\sim C419-F413 \\sim C419-F414
\\sim C419-F415
 with sigma of 0.01
 C431-F319 \\sim C431-F320 \\sim C431-F321 \\sim C431-F419 \\sim C431-F420
\\sim C431-F421
 with sigma of 0.01
 F319-F320 \\sim F320-F321 \\sim F321-F319 \\sim F419-F420 \\sim F420-F421
\\sim F421-F419
 with sigma of 0.01
 C427-F319 \\sim C427-F320 \\sim C427-F321 \\sim C427-F419 \\sim C427-F420
\\sim C427-F421
 with sigma of 0.01
 C432-F322 \\sim C432-F323 \\sim C432-F324 \\sim C432-F422 \\sim C432-F423
\\sim C432-F424
 with sigma of 0.01
 F322-F323 \\sim F323-F324 \\sim F324-F322 \\sim F422-F423 \\sim F423-F424
\\sim F424-F422
 with sigma of 0.01
 C429-F322 \\sim C429-F323 \\sim C429-F324 \\sim C429-F422 \\sim C429-F423
\\sim C429-F424
 with sigma of 0.01
 C408-F304 \\sim C408-F305 \\sim C408-F306 \\sim C508-F404 \\sim C508-F405
\\sim C508-F406
 with sigma of 0.01
 F304-F305 \\sim F305-F306 \\sim F306-F304 \\sim F404-F405 \\sim F405-F406
\\sim F406-F404
 with sigma of 0.01
 C405-F304 \\sim C405-F305 \\sim C405-F306 \\sim C405-F404 \\sim C405-F405
\\sim C405-F406
 with sigma of 0.01
 C405-C408 \\sim C405-C508
 with sigma of 0.01
 O93-C92 \\sim O93-C92A \\sim O90A-C91A \\sim O90-C91 \\sim O90-C89 \\sim
O90A-C89A \\sim O87-C88 ~
 O87-C88A
 with sigma of 0.01
 C92A-C91A \\sim C92-C91 \\sim C89-C88 \\sim C89A-C88A
 with sigma of 0.01
 C216-F210 \\sim C216-F211 \\sim C216-F212 \\sim C216-F110 \\sim C216-F111
\\sim C216-F112
 with sigma of 0.01
 F210-F211 \\sim F211-F212 \\sim F212-F210 \\sim F110-F111 \\sim F111-F112
\\sim F112-F110
 with sigma of 0.01
 C213-F210 \\sim C213-F211 \\sim C213-F212 \\sim C213-F110 \\sim C213-F111
\\sim C213-F112
 with sigma of 0.01
 Ir1-H1A \\sim Ir1-H1B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C28A \\sim C29 \\sim C30A \\sim C28 \\sim C29A \\sim C30 \\sim O93 \\sim O87
\\sim C92 \\sim C88 \\sim C89 \\sim O90A \\sim O90 \\sim C89A \\sim C91A \\sim
C91 \\sim C92A \\sim C88A \\sim C81 \\sim C86 \\sim C85 \\sim C84 \\sim C83
\\sim C82 \\sim F101 \\sim F102 \\sim F103 \\sim F104 \\sim F105 \\sim F106
\\sim F107 \\sim F108 \\sim F109 \\sim F110 \\sim F111 \\sim F112 \\sim F113
\\sim F114 \\sim F115 \\sim F116 \\sim F117 \\sim F118 \\sim F119 \\sim F120
\\sim F121 \\sim F122 \\sim F123 \\sim F124 \\sim F201 \\sim F202 \\sim F203
\\sim F207 \\sim F208 \\sim F209 \\sim F210 \\sim F211 \\sim F212 \\sim F213
\\sim F214 \\sim F215 \\sim F219 \\sim F220 \\sim F221 \\sim F301 \\sim F302
\\sim F303 \\sim F304 \\sim F305 \\sim F306 \\sim F307 \\sim F308 \\sim F309
\\sim F310 \\sim F311 \\sim F312 \\sim F313 \\sim F314 \\sim F315 \\sim F316
\\sim F317 \\sim F318 \\sim F319 \\sim F320 \\sim F321 \\sim F322 \\sim F323
\\sim F324 \\sim F404 \\sim F405 \\sim F406 \\sim F413 \\sim F414 \\sim F415
\\sim F419 \\sim F420 \\sim F421 \\sim F422 \\sim F423 \\sim F424 \\sim C223
\\sim C323 \\sim C408 \\sim C508: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C28A) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C29A) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(O93) \\sim Ueq,
Uanis(O87) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C89)
\\sim Ueq, Uanis(O90A) \\sim Ueq, Uanis(O90) \\sim Ueq, Uanis(C89A) \\sim Ueq,
Uanis(C91A) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C92A) \\sim Ueq, Uanis(C88A)
\\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C85) \\sim Ueq,
Uanis(C84) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(F101)
\\sim Ueq, Uanis(F102) \\sim Ueq, Uanis(F103) \\sim Ueq, Uanis(F104) \\sim Ueq,
Uanis(F105) \\sim Ueq, Uanis(F106) \\sim Ueq, Uanis(F107) \\sim Ueq,
Uanis(F108) \\sim Ueq, Uanis(F109) \\sim Ueq, Uanis(F110) \\sim Ueq,
Uanis(F111) \\sim Ueq, Uanis(F112) \\sim Ueq, Uanis(F113) \\sim Ueq,
Uanis(F114) \\sim Ueq, Uanis(F115) \\sim Ueq, Uanis(F116) \\sim Ueq,
Uanis(F117) \\sim Ueq, Uanis(F118) \\sim Ueq, Uanis(F119) \\sim Ueq,
Uanis(F120) \\sim Ueq, Uanis(F121) \\sim Ueq, Uanis(F122) \\sim Ueq,
Uanis(F123) \\sim Ueq, Uanis(F124) \\sim Ueq, Uanis(F201) \\sim Ueq,
Uanis(F202) \\sim Ueq, Uanis(F203) \\sim Ueq, Uanis(F207) \\sim Ueq,
Uanis(F208) \\sim Ueq, Uanis(F209) \\sim Ueq, Uanis(F210) \\sim Ueq,
Uanis(F211) \\sim Ueq, Uanis(F212) \\sim Ueq, Uanis(F213) \\sim Ueq,
Uanis(F214) \\sim Ueq, Uanis(F215) \\sim Ueq, Uanis(F219) \\sim Ueq,
Uanis(F220) \\sim Ueq, Uanis(F221) \\sim Ueq, Uanis(F301) \\sim Ueq,
Uanis(F302) \\sim Ueq, Uanis(F303) \\sim Ueq, Uanis(F304) \\sim Ueq,
Uanis(F305) \\sim Ueq, Uanis(F306) \\sim Ueq, Uanis(F307) \\sim Ueq,
Uanis(F308) \\sim Ueq, Uanis(F309) \\sim Ueq, Uanis(F310) \\sim Ueq,
Uanis(F311) \\sim Ueq, Uanis(F312) \\sim Ueq, Uanis(F313) \\sim Ueq,
Uanis(F314) \\sim Ueq, Uanis(F315) \\sim Ueq, Uanis(F316) \\sim Ueq,
Uanis(F317) \\sim Ueq, Uanis(F318) \\sim Ueq, Uanis(F319) \\sim Ueq,
Uanis(F320) \\sim Ueq, Uanis(F321) \\sim Ueq, Uanis(F322) \\sim Ueq,
Uanis(F323) \\sim Ueq, Uanis(F324) \\sim Ueq, Uanis(F404) \\sim Ueq,
Uanis(F405) \\sim Ueq, Uanis(F406) \\sim Ueq, Uanis(F413) \\sim Ueq,
Uanis(F414) \\sim Ueq, Uanis(F415) \\sim Ueq, Uanis(F419) \\sim Ueq,
Uanis(F420) \\sim Ueq, Uanis(F421) \\sim Ueq, Uanis(F422) \\sim Ueq,
Uanis(F423) \\sim Ueq, Uanis(F424) \\sim Ueq, Uanis(C223) \\sim Ueq,
Uanis(C323) \\sim Ueq, Uanis(C408) \\sim Ueq, Uanis(C508) \\sim Ueq: with sigma
of 0.007 and sigma for terminal atoms of 0.02
Uanis(C408) = Uanis(C508)
Uanis(C223) = Uanis(C323)
4. Others
 Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29A)=Sof(H29D)=Sof(H29E)=
 Sof(H29F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(1)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1)
 Sof(O90A)=Sof(C88A)=Sof(H88C)=Sof(H88D)=Sof(C89A)=Sof(H89C)=Sof(H89D)=
 Sof(C91A)=Sof(H91C)=Sof(H91D)=Sof(C92A)=Sof(H92C)=Sof(H92D)=1-FVAR(2)
 Sof(O90)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(C91)=
 Sof(H91A)=Sof(H91B)=Sof(C92)=Sof(H92A)=Sof(H92B)=FVAR(2)
 Sof(F201)=Sof(F202)=Sof(F203)=1-FVAR(3)
 Sof(F101)=Sof(F102)=Sof(F103)=FVAR(3)
 Sof(F207)=Sof(F208)=Sof(F209)=1-FVAR(4)
 Sof(F107)=Sof(F108)=Sof(F109)=FVAR(4)
 Sof(F210)=Sof(F211)=Sof(F212)=1-FVAR(5)
 Sof(F110)=Sof(F111)=Sof(F112)=FVAR(5)
 Sof(F219)=Sof(F220)=Sof(F221)=1-FVAR(6)
 Sof(F119)=Sof(F120)=Sof(F121)=FVAR(6)
 Sof(F213)=Sof(F214)=Sof(F215)=Sof(C323)=1-FVAR(7)
 Sof(F113)=Sof(F114)=Sof(F115)=Sof(C223)=FVAR(7)
 Sof(F413)=Sof(F414)=Sof(F415)=1-FVAR(8)
 Sof(F313)=Sof(F314)=Sof(F315)=FVAR(8)
 Sof(F419)=Sof(F420)=Sof(F421)=1-FVAR(9)
 Sof(F319)=Sof(F320)=Sof(F321)=FVAR(9)
 Sof(F422)=Sof(F423)=Sof(F424)=1-FVAR(10)
 Sof(F322)=Sof(F323)=Sof(F324)=FVAR(10)
 Sof(F404)=Sof(F405)=Sof(F406)=Sof(C508)=1-FVAR(11)
 Sof(F304)=Sof(F305)=Sof(F306)=Sof(C408)=FVAR(11)
5.a Secondary CH2 refined with riding coordinates:
 N15(H15A,H15B), C14(H14A,H14B), C16(H16A,H16B), C72(H72A,H72B), C73(H73A,
 H73B), C75(H75A,H75B), C76(H76A,H76B), C78(H78A,H78B), C79(H79A,H79B),
 C88(H88A,H88B), C88A(H88C,H88D), C89(H89A,H89B), C89A(H89C,H89D), C91(H91A,
 H91B), C91A(H91C,H91D), C92(H92A,H92B), C92A(H92C,H92D), C94(H94A,H94B),
 C95(H95A,H95B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C18(H18),
 C20(H20), C22(H22), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39),
  C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47),
 C48(H48), C49(H49), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C59(H59),
  C60(H60), C61(H61), C62(H62), C63(H63), C65(H65), C66(H66), C67(H67),
 C68(H68), C69(H69), C202(H202), C204(H204), C206(H206), C210(H210), C212(H212),
  C214(H214), C218(H218), C220(H220), C222(H222), C226(H226), C228(H228),
 C230(H230), C402(H402), C404(H404), C406(H406), C410(H410), C412(H412),
 C414(H414), C418(H418), C420(H420), C422(H422), C426(H426), C428(H428),
 C430(H430), C82(H82), C83(H83), C84(H84), C85(H85), C98(H98), C99(H99),
 C100(H100), C101(H101)
5.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C), C28A(H28D,H28E,H28F), C29(H29A,H29B,H29C), C29A(H29D,H29E,H29F),
 C30(H30A,H30B,H30C), C30A(H30D,H30E,H30F)
;
_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 0.73691(2) 0.90840(2) 0.61504(2) 0.01912(3) Uani 1 1 d D . . . .
H1A H 0.7038(15) 0.9948(11) 0.6216(9) 0.023 Uiso 1 1 d DR . . . .
H1B H 0.6848(15) 0.9468(14) 0.5673(7) 0.023 Uiso 1 1 d DR . . . .
P31 P 0.60888(4) 0.90314(3) 0.65144(2) 0.02029(11) Uani 1 1 d . . . . .
P51 P 0.84011(3) 0.94321(3) 0.56740(2) 0.01991(10) Uani 1 1 d . . . . .
N2 N 0.79009(12) 0.78245(11) 0.61393(7) 0.0252(4) Uani 1 1 d . . . . .
N13 N 0.81601(11) 0.85009(11) 0.67954(6) 0.0216(4) Uani 1 1 d . . . . .
N15 N 0.87185(13) 0.88736(13) 0.82799(7) 0.0291(4) Uani 1 1 d . . . . .
H15A H 0.8917 0.8341 0.8434 0.035 Uiso 1 1 calc R . . . .
H15B H 0.8119 0.9075 0.8258 0.035 Uiso 1 1 calc R . . . .
C3 C 0.77312(18) 0.75136(16) 0.58028(10) 0.0365(6) Uani 1 1 d . . . . .
H3 H 0.7321 0.7869 0.5550 0.044 Uiso 1 1 calc R . . . .
C4 C 0.8125(2) 0.67022(18) 0.58070(12) 0.0543(8) Uani 1 1 d . . . . .
H4 H 0.7989 0.6503 0.5563 0.065 Uiso 1 1 calc R . . . .
C5 C 0.8719(3) 0.61851(18) 0.61726(13) 0.0611(9) Uani 1 1 d . . . . .
H5 H 0.9013 0.5625 0.6178 0.073 Uiso 1 1 calc R . . . .
C6 C 0.8883(2) 0.64886(16) 0.65308(11) 0.0478(7) Uani 1 1 d . . . . .
H6 H 0.9280 0.6138 0.6790 0.057 Uiso 1 1 calc R . . . .
C7 C 0.84617(16) 0.73130(14) 0.65083(8) 0.0287(5) Uani 1 1 d . . . . .
C8 C 0.86093(15) 0.76859(14) 0.68700(8) 0.0260(5) Uani 1 1 d . . . . .
C9 C 0.91967(17) 0.72529(16) 0.72600(9) 0.0344(5) Uani 1 1 d . . . . .
H9 H 0.9490 0.6681 0.7316 0.041 Uiso 1 1 calc R . . . .
C10 C 0.93526(17) 0.76516(17) 0.75626(9) 0.0361(6) Uani 1 1 d . . . . .
H10 H 0.9768 0.7361 0.7822 0.043 Uiso 1 1 calc R . . . .
C11 C 0.88967(15) 0.84846(16) 0.74857(8) 0.0297(5) Uani 1 1 d . . . . .
C12 C 0.83015(14) 0.88822(14) 0.71008(8) 0.0244(4) Uani 1 1 d . . . . .
H12 H 0.7979 0.9450 0.7051 0.029 Uiso 1 1 calc R . . . .
C14 C 0.90968(16) 0.89572(17) 0.77825(8) 0.0325(5) Uani 1 1 d . . . . .
H14A H 0.9745 0.8770 0.7810 0.039 Uiso 1 1 calc R . . . .
H14B H 0.8856 0.9536 0.7612 0.039 Uiso 1 1 calc R . . . .
C16 C 0.89812(17) 0.93213(17) 0.85697(9) 0.0327(5) Uani 1 1 d . . . . .
H16A H 0.9632 0.9132 0.8571 0.039 Uiso 1 1 calc R . . . .
H16B H 0.8726 0.9907 0.8414 0.039 Uiso 1 1 calc R . . . .
C17 C 0.86687(16) 0.91934(16) 0.90823(8) 0.0307(5) Uani 1 1 d . . . . .
C18 C 0.91771(17) 0.85191(16) 0.94272(9) 0.0346(5) Uani 1 1 d . . . . .
H18 H 0.9717 0.8141 0.9336 0.041 Uiso 1 1 calc R . . . .
C19 C 0.89098(18) 0.83860(17) 0.99057(9) 0.0374(6) Uani 1 1 d . . . . .
C20 C 0.81005(18) 0.89532(17) 1.00185(9) 0.0390(6) Uani 1 1 d . . . . .
H20 H 0.7895 0.8862 1.0340 0.047 Uiso 1 1 calc R . . . .
C21 C 0.75823(17) 0.96401(16) 0.96862(9) 0.0356(5) Uani 1 1 d D . . . .
C22 C 0.78865(16) 0.97545(16) 0.92146(9) 0.0327(5) Uani 1 1 d . . . . .
H22 H 0.7552 1.0225 0.8980 0.039 Uiso 1 1 calc R . . . .
C23 C 0.9457(2) 0.76540(19) 1.02983(10) 0.0525(8) Uani 1 1 d . . . . .
C24 C 1.0407(2) 0.7238(2) 1.01325(12) 0.0713(11) Uani 1 1 d . . . . .
H24A H 1.0398 0.7023 0.9854 0.107 Uiso 1 1 calc GR . . . .
H24B H 1.0751 0.6793 1.0397 0.107 Uiso 1 1 calc GR . . . .
H24C H 1.0677 0.7631 1.0041 0.107 Uiso 1 1 calc GR . . . .
C25 C 0.9522(3) 0.7924(2) 1.07539(11) 0.0645(10) Uani 1 1 d . . . . .
H25A H 0.9791 0.8319 1.0673 0.097 Uiso 1 1 calc GR . . . .
H25B H 0.9886 0.7454 1.0999 0.097 Uiso 1 1 calc GR . . . .
H25C H 0.8929 0.8173 1.0880 0.097 Uiso 1 1 calc GR . . . .
C26 C 0.9012(3) 0.7064(2) 1.04177(14) 0.0786(12) Uani 1 1 d . . . . .
H26A H 0.8411 0.7333 1.0529 0.118 Uiso 1 1 calc GR . . . .
H26B H 0.9350 0.6597 1.0673 0.118 Uiso 1 1 calc GR . . . .
H26C H 0.8988 0.6880 1.0129 0.118 Uiso 1 1 calc GR . . . .
C27 C 0.67080(19) 1.02597(18) 0.98287(10) 0.0495(7) Uani 1 1 d D . . . .
C28 C 0.6420(4) 1.0010(4) 1.0334(2) 0.090(3) Uani 0.606(6) 1 d D U P A 1
H28A H 0.6326 0.9513 1.0369 0.135 Uiso 0.606(6) 1 calc GR . P A 1
H28B H 0.5868 1.0441 1.0399 0.135 Uiso 0.606(6) 1 calc GR . P A 1
H28C H 0.6878 0.9912 1.0564 0.135 Uiso 0.606(6) 1 calc GR . P A 1
C28A C 0.6261(6) 1.0929(5) 0.9411(3) 0.108(5) Uani 0.394(6) 1 d D U P A 2
H28D H 0.6608 1.1256 0.9306 0.162 Uiso 0.394(6) 1 calc GR . P A 2
H28E H 0.5671 1.1268 0.9504 0.162 Uiso 0.394(6) 1 calc GR . P A 2
H28F H 0.6207 1.0705 0.9145 0.162 Uiso 0.394(6) 1 calc GR . P A 2
C29 C 0.5961(3) 1.0457(4) 0.9478(2) 0.079(2) Uani 0.606(6) 1 d D U P A 1
H29A H 0.6106 1.0691 0.9152 0.118 Uiso 0.606(6) 1 calc GR . P A 1
H29B H 0.5410 1.0846 0.9579 0.118 Uiso 0.606(6) 1 calc GR . P A 1
H29C H 0.5890 0.9961 0.9478 0.118 Uiso 0.606(6) 1 calc GR . P A 1
C29A C 0.6886(5) 1.0544(6) 1.0243(3) 0.084(3) Uani 0.394(6) 1 d D U P A 2
H29D H 0.7242 1.0076 1.0492 0.126 Uiso 0.394(6) 1 calc GR . P A 2
H29E H 0.6325 1.0851 1.0380 0.126 Uiso 0.394(6) 1 calc GR . P A 2
H29F H 0.7208 1.0892 1.0125 0.126 Uiso 0.394(6) 1 calc GR . P A 2
C30 C 0.6804(4) 1.1068(3) 0.9779(3) 0.084(2) Uani 0.606(6) 1 d D U P A 1
H30A H 0.7248 1.0990 1.0012 0.125 Uiso 0.606(6) 1 calc GR . P A 1
H30B H 0.6235 1.1481 0.9843 0.125 Uiso 0.606(6) 1 calc GR . P A 1
H30C H 0.6990 1.1244 0.9451 0.125 Uiso 0.606(6) 1 calc GR . P A 1
C30A C 0.6127(5) 0.9779(5) 1.0024(4) 0.075(3) Uani 0.394(6) 1 d D U P A 2
H30D H 0.5950 0.9630 0.9757 0.112 Uiso 0.394(6) 1 calc GR . P A 2
H30E H 0.5599 1.0116 1.0173 0.112 Uiso 0.394(6) 1 calc GR . P A 2
H30F H 0.6464 0.9289 1.0265 0.112 Uiso 0.394(6) 1 calc GR . P A 2
C32 C 0.52397(14) 0.90682(13) 0.61289(8) 0.0242(4) Uani 1 1 d . . . . .
C33 C 0.53393(16) 0.91438(15) 0.56342(9) 0.0298(5) Uani 1 1 d . . . . .
H33 H 0.5872 0.9155 0.5488 0.036 Uiso 1 1 calc R . . . .
C34 C 0.46642(17) 0.92034(17) 0.53496(10) 0.0378(6) Uani 1 1 d . . . . .
H34 H 0.4737 0.9258 0.5011 0.045 Uiso 1 1 calc R . . . .
C35 C 0.38911(17) 0.91832(16) 0.55594(10) 0.0379(6) Uani 1 1 d . . . . .
H35 H 0.3430 0.9226 0.5366 0.046 Uiso 1 1 calc R . . . .
C36 C 0.37886(16) 0.91010(16) 0.60500(10) 0.0365(6) Uani 1 1 d . . . . .
H36 H 0.3256 0.9086 0.6194 0.044 Uiso 1 1 calc R . . . .
C37 C 0.44557(16) 0.90395(16) 0.63349(9) 0.0322(5) Uani 1 1 d . . . . .
H37 H 0.4380 0.8977 0.6674 0.039 Uiso 1 1 calc R . . . .
C38 C 0.54382(14) 0.98328(14) 0.68251(8) 0.0240(4) Uani 1 1 d . . . . .
C39 C 0.53719(15) 1.06162(14) 0.66279(9) 0.0301(5) Uani 1 1 d . . . . .
H39 H 0.5711 1.0718 0.6354 0.036 Uiso 1 1 calc R . . . .
C40 C 0.48147(17) 1.12507(16) 0.68269(10) 0.0381(6) Uani 1 1 d . . . . .
H40 H 0.4777 1.1783 0.6690 0.046 Uiso 1 1 calc R . . . .
C41 C 0.43169(17) 1.11106(17) 0.72228(10) 0.0399(6) Uani 1 1 d . . . . .
H41 H 0.3931 1.1547 0.7356 0.048 Uiso 1 1 calc R . . . .
C42 C 0.43786(16) 1.03360(18) 0.74257(9) 0.0376(6) Uani 1 1 d . . . . .
H42 H 0.4039 1.0240 0.7701 0.045 Uiso 1 1 calc R . . . .
C43 C 0.49336(15) 0.96980(16) 0.72302(9) 0.0310(5) Uani 1 1 d . . . . .
H43 H 0.4972 0.9166 0.7372 0.037 Uiso 1 1 calc R . . . .
C44 C 0.63026(14) 0.80958(14) 0.69728(8) 0.0260(5) Uani 1 1 d . . . . .
C45 C 0.62256(19) 0.74446(16) 0.68603(10) 0.0400(6) Uani 1 1 d . . . . .
H45 H 0.6021 0.7496 0.6549 0.048 Uiso 1 1 calc R . . . .
C46 C 0.6448(2) 0.67165(19) 0.72038(13) 0.0564(8) Uani 1 1 d . . . . .
H46 H 0.6401 0.6269 0.7125 0.068 Uiso 1 1 calc R . . . .
C47 C 0.6737(2) 0.66396(19) 0.76571(12) 0.0541(8) Uani 1 1 d . . . . .
H47 H 0.6871 0.6145 0.7893 0.065 Uiso 1 1 calc R . . . .
C48 C 0.68317(18) 0.72732(19) 0.77700(10) 0.0449(7) Uani 1 1 d . . . . .
H48 H 0.7039 0.7216 0.8082 0.054 Uiso 1 1 calc R . . . .
C49 C 0.66248(15) 0.79998(16) 0.74276(9) 0.0321(5) Uani 1 1 d . . . . .
H49 H 0.6704 0.8434 0.7504 0.039 Uiso 1 1 calc R . . . .
C52 C 0.79694(15) 1.04399(13) 0.52684(8) 0.0240(4) Uani 1 1 d . . . . .
C53 C 0.72464(18) 1.10678(15) 0.53934(9) 0.0357(6) Uani 1 1 d . . . . .
H53 H 0.6955 1.0971 0.5689 0.043 Uiso 1 1 calc R . . . .
C54 C 0.6945(2) 1.18374(16) 0.50904(10) 0.0445(7) Uani 1 1 d . . . . .
H54 H 0.6453 1.2265 0.5182 0.053 Uiso 1 1 calc R . . . .
C55 C 0.73522(19) 1.19849(16) 0.46585(9) 0.0389(6) Uani 1 1 d . . . . .
H55 H 0.7140 1.2511 0.4450 0.047 Uiso 1 1 calc R . . . .
C56 C 0.80631(17) 1.13706(17) 0.45310(9) 0.0371(6) Uani 1 1 d . . . . .
H56 H 0.8345 1.1471 0.4233 0.044 Uiso 1 1 calc R . . . .
C57 C 0.83788(16) 1.06008(16) 0.48322(9) 0.0319(5) Uani 1 1 d . . . . .
H57 H 0.8878 1.0180 0.4740 0.038 Uiso 1 1 calc R . . . .
C58 C 0.89853(15) 0.87949(14) 0.52565(8) 0.0249(4) Uani 1 1 d . . . . .
C59 C 0.84884(17) 0.86253(17) 0.49653(9) 0.0359(6) Uani 1 1 d . . . . .
H59 H 0.7865 0.8827 0.4996 0.043 Uiso 1 1 calc R . . . .
C60 C 0.8897(2) 0.8165(2) 0.46315(11) 0.0468(7) Uani 1 1 d . . . . .
H60 H 0.8552 0.8056 0.4433 0.056 Uiso 1 1 calc R . . . .
C61 C 0.9803(2) 0.78655(18) 0.45865(10) 0.0437(7) Uani 1 1 d . . . . .
H61 H 1.0081 0.7544 0.4361 0.052 Uiso 1 1 calc R . . . .
C62 C 1.03027(18) 0.80332(17) 0.48701(10) 0.0399(6) Uani 1 1 d . . . . .
H62 H 1.0926 0.7832 0.4837 0.048 Uiso 1 1 calc R . . . .
C63 C 0.98970(16) 0.84956(15) 0.52033(9) 0.0314(5) Uani 1 1 d . . . . .
H63 H 1.0245 0.8609 0.5397 0.038 Uiso 1 1 calc R . . . .
C64 C 0.92727(14) 0.94389(14) 0.60144(8) 0.0237(4) Uani 1 1 d . . . . .
C65 C 0.98344(14) 0.87076(14) 0.63042(8) 0.0257(4) Uani 1 1 d . . . . .
H65 H 0.9785 0.8220 0.6297 0.031 Uiso 1 1 calc R . . . .
C66 C 1.04630(16) 0.86834(16) 0.66030(9) 0.0334(5) Uani 1 1 d . . . . .
H66 H 1.0841 0.8182 0.6799 0.040 Uiso 1 1 calc R . . . .
C67 C 1.05383(19) 0.93865(19) 0.66148(11) 0.0472(7) Uani 1 1 d . . . . .
H67 H 1.0963 0.9373 0.6822 0.057 Uiso 1 1 calc R . . . .
C68 C 0.9995(2) 1.01121(19) 0.63241(13) 0.0560(9) Uani 1 1 d . . . . .
H68 H 1.0055 1.0596 0.6328 0.067 Uiso 1 1 calc R . . . .
C69 C 0.93585(18) 1.01403(16) 0.60251(11) 0.0412(6) Uani 1 1 d . . . . .
H69 H 0.8984 1.0643 0.5829 0.049 Uiso 1 1 calc R . . . .
F101 F 0.4536(7) 0.2570(4) 0.9596(3) 0.129(4) Uani 0.577(15) 1 d D U P B 1
F102 F 0.4180(7) 0.3451(5) 0.99910(19) 0.098(2) Uani 0.577(15) 1 d D U P B 1
F103 F 0.3232(4) 0.3080(7) 0.9830(3) 0.114(3) Uani 0.577(15) 1 d D U P B 1
F104 F 0.1483(2) 0.4480(3) 0.83863(12) 0.1656(19) Uani 1 1 d . U . . .
F105 F 0.21602(15) 0.47270(17) 0.77693(9) 0.0925(9) Uani 1 1 d . U . . .
F106 F 0.14377(14) 0.56420(16) 0.81095(11) 0.0995(10) Uani 1 1 d . U . . .
F107 F 0.2628(3) 0.6568(4) 0.99462(16) 0.080(2) Uani 0.599(6) 1 d D U P C 1
F108 F 0.3909(3) 0.5981(3) 1.02148(13) 0.0850(16) Uani 0.599(6) 1 d D U P C 1
F109 F 0.3277(5) 0.7221(3) 1.01425(16) 0.101(2) Uani 0.599(6) 1 d D U P C 1
F110 F 0.4127(6) 0.8545(4) 0.80654(14) 0.088(2) Uani 0.588(11) 1 d D U P D 1
F111 F 0.3955(6) 0.8896(3) 0.8712(2) 0.088(2) Uani 0.588(11) 1 d D U P D 1
F112 F 0.5217(3) 0.8140(4) 0.8511(4) 0.103(2) Uani 0.588(11) 1 d D U P D 1
F113 F 0.5264(3) 0.5209(3) 0.63386(15) 0.123(2) Uani 0.774(6) 1 d D U P E 1
F114 F 0.6322(3) 0.5405(3) 0.6590(2) 0.1219(19) Uani 0.774(6) 1 d D U P E 1
F115 F 0.6099(2) 0.4372(2) 0.69465(13) 0.0965(14) Uani 0.774(6) 1 d D U P E 1
F116 F 0.28548(17) 0.77553(15) 0.64979(7) 0.0789(7) Uani 1 1 d . U . . .
F117 F 0.30987(19) 0.82009(14) 0.70667(8) 0.0910(8) Uani 1 1 d . U . . .
F118 F 0.22539(13) 0.75622(16) 0.71800(8) 0.0916(8) Uani 1 1 d . U . . .
F119 F 0.7966(3) 0.22906(19) 0.89344(17) 0.0840(16) Uani 0.688(9) 1 d D U P F 1
F120 F 0.6867(3) 0.2506(3) 0.8536(3) 0.114(2) Uani 0.688(9) 1 d D U P F 1
F121 F 0.7912(6) 0.2793(3) 0.8190(2) 0.145(3) Uani 0.688(9) 1 d D U P F 1
F122 F 0.84324(11) 0.46585(12) 0.91838(8) 0.0652(5) Uani 1 1 d . U . . .
F123 F 0.75698(12) 0.57980(11) 0.87649(7) 0.0574(5) Uani 1 1 d . U . . .
F124 F 0.72319(13) 0.53737(13) 0.94835(7) 0.0644(5) Uani 1 1 d . U . . .
F201 F 0.3223(6) 0.3337(6) 0.9937(3) 0.088(3) Uani 0.423(15) 1 d D U P B 2
F202 F 0.4072(11) 0.2525(3) 0.9551(3) 0.105(3) Uani 0.423(15) 1 d D U P B 2
F203 F 0.4561(8) 0.3135(8) 0.9891(4) 0.109(4) Uani 0.423(15) 1 d D U P B 2
F207 F 0.3772(4) 0.6681(7) 1.02514(18) 0.090(3) Uani 0.401(6) 1 d D U P C 2
F208 F 0.2557(4) 0.7381(4) 0.9916(2) 0.090(3) Uani 0.401(6) 1 d D U P C 2
F209 F 0.3029(7) 0.6140(5) 1.0027(3) 0.093(3) Uani 0.401(6) 1 d D U P C 2
F210 F 0.4492(9) 0.8636(6) 0.8856(3) 0.090(3) Uani 0.412(11) 1 d D U P D 2
F211 F 0.5125(5) 0.8127(4) 0.8297(3) 0.073(3) Uani 0.412(11) 1 d D U P D 2
F212 F 0.3771(5) 0.8818(5) 0.8239(5) 0.112(4) Uani 0.412(11) 1 d D U P D 2
F213 F 0.6491(6) 0.4885(10) 0.6889(4) 0.144(6) Uani 0.226(6) 1 d D U P E 2
F214 F 0.5498(12) 0.4917(10) 0.6451(5) 0.122(5) Uani 0.226(6) 1 d D U P E 2
F215 F 0.5840(8) 0.5935(7) 0.6341(4) 0.097(4) Uani 0.226(6) 1 d D U P E 2
F219 F 0.7348(9) 0.2847(5) 0.8106(2) 0.104(4) Uani 0.312(9) 1 d D U P F 2
F220 F 0.8271(4) 0.2482(7) 0.8659(6) 0.115(4) Uani 0.312(9) 1 d D U P F 2
F221 F 0.7063(9) 0.2344(5) 0.8806(5) 0.121(5) Uani 0.312(9) 1 d D U P F 2
C201 C 0.40357(15) 0.49315(14) 0.86157(9) 0.0309(5) Uani 1 1 d . . . . .
C202 C 0.42069(17) 0.43228(15) 0.90401(10) 0.0377(6) Uani 1 1 d . . . . .
H202 H 0.4704 0.4198 0.9234 0.045 Uiso 1 1 calc R . . . .
C203 C 0.36770(18) 0.38917(16) 0.91900(11) 0.0427(6) Uani 1 1 d D . . . .
C204 C 0.29455(19) 0.40608(17) 0.89160(11) 0.0426(6) Uani 1 1 d . . . . .
H204 H 0.2583 0.3768 0.9016 0.051 Uiso 1 1 calc R . . . .
C205 C 0.27542(18) 0.46602(17) 0.84967(10) 0.0385(6) Uani 1 1 d . . . . .
C206 C 0.32959(16) 0.50821(15) 0.83480(9) 0.0327(5) Uani 1 1 d . . . . .
H206 H 0.3156 0.5486 0.8054 0.039 Uiso 1 1 calc R . . . .
C207 C 0.3896(2) 0.32411(19) 0.96417(14) 0.0627(9) Uani 1 1 d D . . . .
C208 C 0.1962(2) 0.4874(2) 0.81976(12) 0.0488(7) Uani 1 1 d . . . . .
C209 C 0.42946(14) 0.62197(14) 0.87205(8) 0.0262(5) Uani 1 1 d . . . . .
C210 C 0.39270(15) 0.61741(14) 0.91793(9) 0.0293(5) Uani 1 1 d . . . . .
H210 H 0.3817 0.5708 0.9330 0.035 Uiso 1 1 calc R . . . .
C211 C 0.37154(16) 0.67817(15) 0.94240(9) 0.0330(5) Uani 1 1 d D . . . .
C212 C 0.38604(16) 0.74725(16) 0.92199(9) 0.0331(5) Uani 1 1 d . . . . .
H212 H 0.3715 0.7890 0.9387 0.040 Uiso 1 1 calc R . . . .
C213 C 0.42239(15) 0.75378(14) 0.87651(9) 0.0306(5) Uani 1 1 d D . . . .
C214 C 0.44405(15) 0.69246(14) 0.85231(9) 0.0282(5) Uani 1 1 d . . . . .
H214 H 0.4696 0.6984 0.8213 0.034 Uiso 1 1 calc R . . . .
C215 C 0.3330(2) 0.66899(18) 0.99172(10) 0.0494(7) Uani 1 1 d D . . . .
C216 C 0.43878(18) 0.82755(17) 0.85293(10) 0.0470(7) Uani 1 1 d D . . . .
C217 C 0.45665(16) 0.58027(16) 0.78649(9) 0.0324(5) Uani 1 1 d . . . . .
C218 C 0.51461(19) 0.5385(2) 0.75415(11) 0.0468(7) Uani 1 1 d . . . . .
H218 H 0.5633 0.4894 0.7668 0.056 Uiso 1 1 calc R . . . .
C219 C 0.5034(2) 0.5663(2) 0.70492(12) 0.0577(9) Uani 1 1 d D . . . .
C220 C 0.4345(2) 0.6377(2) 0.68457(11) 0.0560(9) Uani 1 1 d . . . . .
H220 H 0.4272 0.6569 0.6505 0.067 Uiso 1 1 calc R . . . .
C221 C 0.37622(19) 0.68045(19) 0.71537(9) 0.0409(6) Uani 1 1 d . . . . .
C222 C 0.38755(16) 0.65143(16) 0.76502(9) 0.0321(5) Uani 1 1 d . . . . .
H222 H 0.3460 0.6817 0.7853 0.039 Uiso 1 1 calc R . . . .
C223 C 0.5688(3) 0.5137(3) 0.67379(17) 0.0804(13) Uani 0.774(6) 1 d D U P E 1
C224 C 0.3006(2) 0.7570(2) 0.69710(11) 0.0574(9) Uani 1 1 d . . . . .
C225 C 0.56764(16) 0.49032(15) 0.86114(9) 0.0323(5) Uani 1 1 d . . . . .
C226 C 0.61032(18) 0.41119(17) 0.85526(11) 0.0427(6) Uani 1 1 d . . . . .
H226 H 0.5773 0.3878 0.8437 0.051 Uiso 1 1 calc R . . . .
C227 C 0.69964(17) 0.36570(17) 0.86587(11) 0.0436(6) Uani 1 1 d D . . . .
C228 C 0.75031(16) 0.39698(16) 0.88307(9) 0.0375(6) Uani 1 1 d . . . . .
H228 H 0.8115 0.3660 0.8900 0.045 Uiso 1 1 calc R . . . .
C229 C 0.70949(16) 0.47427(15) 0.88981(8) 0.0315(5) Uani 1 1 d . . . . .
C230 C 0.62012(15) 0.51989(15) 0.87895(9) 0.0293(5) Uani 1 1 d . . . . .
H230 H 0.5940 0.5732 0.8839 0.035 Uiso 1 1 calc R . . . .
C231 C 0.7426(2) 0.2824(2) 0.85704(13) 0.0693(11) Uani 1 1 d D . . . .
C232 C 0.75828(17) 0.51279(17) 0.90850(10) 0.0398(6) Uani 1 1 d . . . . .
C323 C 0.5708(7) 0.5362(6) 0.6676(3) 0.0804(13) Uani 0.226(6) 1 d D U P E 2
B200 B 0.46389(17) 0.54615(17) 0.84520(11) 0.0301(6) Uani 1 1 d . . . . .
F301 F 0.75787(19) 0.38562(15) 0.33598(14) 0.1175(12) Uani 1 1 d . U . . .
F302 F 0.84520(18) 0.29597(12) 0.39069(9) 0.0838(7) Uani 1 1 d . U . . .
F303 F 0.89416(18) 0.33974(14) 0.32448(9) 0.0874(8) Uani 1 1 d . U . . .
F304 F 0.9966(5) 0.4255(5) 0.4910(3) 0.116(3) Uani 0.514(10) 1 d D U P G 1
F305 F 0.8829(7) 0.4092(4) 0.52185(17) 0.102(2) Uani 0.514(10) 1 d D U P G 1
F306 F 0.8865(6) 0.5265(4) 0.5048(2) 0.097(2) Uani 0.514(10) 1 d D U P G 1
F307 F 1.02388(16) 0.58068(15) 0.16516(8) 0.0869(7) Uani 1 1 d . U . . .
F308 F 1.0525(2) 0.46533(15) 0.20954(9) 0.1001(9) Uani 1 1 d . U . . .
F309 F 1.15248(14) 0.51190(18) 0.19567(9) 0.1010(9) Uani 1 1 d . U . . .
F310 F 1.18253(16) 0.53504(15) 0.37708(11) 0.0967(9) Uani 1 1 d . U . . .
F311 F 1.19959(13) 0.62851(14) 0.32087(10) 0.0838(7) Uani 1 1 d . U . . .
F312 F 1.10185(13) 0.65968(14) 0.37497(9) 0.0725(6) Uani 1 1 d . U . . .
F313 F 0.6334(6) 0.8853(3) 0.1489(2) 0.103(3) Uani 0.525(11) 1 d D U P H 1
F314 F 0.6709(8) 0.7935(5) 0.11233(17) 0.112(3) Uani 0.525(11) 1 d D U P H 1
F315 F 0.7664(4) 0.8161(7) 0.1422(3) 0.131(4) Uani 0.525(11) 1 d D U P H 1
F316 F 0.4873(2) 0.6734(2) 0.21974(11) 0.1244(12) Uani 1 1 d . U . . .
F317 F 0.47698(15) 0.69817(16) 0.28729(10) 0.0901(8) Uani 1 1 d . U . . .
F318 F 0.55841(16) 0.58199(15) 0.27826(14) 0.1180(12) Uani 1 1 d . U . . .
F319 F 0.7528(4) 1.00437(18) 0.3149(2) 0.117(3) Uani 0.704(7) 1 d D U P I 1
F320 F 0.8838(2) 0.9164(3) 0.31193(17) 0.0782(14) Uani 0.704(7) 1 d D U P I 1
F321 F 0.7914(3) 0.9461(3) 0.25786(12) 0.0890(15) Uani 0.704(7) 1 d D U P I 1
F322 F 0.5921(7) 0.8984(3) 0.4411(4) 0.099(3) Uani 0.525(14) 1 d D U P J 1
F323 F 0.5749(4) 0.7953(5) 0.4369(2) 0.0581(17) Uani 0.525(14) 1 d D U P J 1
F324 F 0.6789(5) 0.7815(6) 0.48015(15) 0.083(2) Uani 0.525(14) 1 d D U P J 1
F404 F 0.9520(7) 0.4239(4) 0.5104(3) 0.109(3) Uani 0.486(10) 1 d D U P G 2
F405 F 0.8264(7) 0.4184(5) 0.5193(2) 0.106(2) Uani 0.486(10) 1 d D U P G 2
F406 F 0.8344(7) 0.5313(4) 0.5097(2) 0.106(3) Uani 0.486(10) 1 d D U P G 2
F413 F 0.7322(8) 0.7719(4) 0.1169(3) 0.109(3) Uani 0.475(11) 1 d D U P H 2
F414 F 0.7334(8) 0.8539(5) 0.1536(2) 0.103(3) Uani 0.475(11) 1 d D U P H 2
F415 F 0.6131(4) 0.8609(7) 0.1320(3) 0.138(4) Uani 0.475(11) 1 d D U P H 2
F419 F 0.8771(5) 0.9125(6) 0.2896(4) 0.099(4) Uani 0.296(7) 1 d D U P I 2
F420 F 0.7416(7) 0.9926(5) 0.2790(4) 0.109(4) Uani 0.296(7) 1 d D U P I 2
F421 F 0.8087(7) 0.9715(6) 0.3429(3) 0.087(3) Uani 0.296(7) 1 d D U P I 2
F422 F 0.6764(6) 0.7529(4) 0.47606(19) 0.077(3) Uani 0.475(14) 1 d D U P J 2
F423 F 0.6384(6) 0.8773(5) 0.4610(3) 0.067(2) Uani 0.475(14) 1 d D U P J 2
F424 F 0.5600(3) 0.8283(7) 0.4354(3) 0.062(2) Uani 0.475(14) 1 d D U P J 2
C401 C 0.82864(16) 0.56652(15) 0.35978(9) 0.0327(5) Uani 1 1 d . . . . .
C402 C 0.82458(16) 0.50232(15) 0.34494(10) 0.0338(5) Uani 1 1 d . . . . .
H402 H 0.8106 0.5098 0.3121 0.041 Uiso 1 1 calc R . . . .
C403 C 0.84024(19) 0.42778(16) 0.37639(11) 0.0413(6) Uani 1 1 d . . . . .
C404 C 0.8602(3) 0.41440(19) 0.42408(12) 0.0631(10) Uani 1 1 d . . . . .
H404 H 0.8700 0.3637 0.4457 0.076 Uiso 1 1 calc R . . . .
C405 C 0.8656(3) 0.47677(19) 0.43990(12) 0.0698(11) Uani 1 1 d D . . . .
C406 C 0.8501(2) 0.55095(17) 0.40819(11) 0.0496(7) Uani 1 1 d . . . . .
H406 H 0.8543 0.5926 0.4200 0.060 Uiso 1 1 calc R . . . .
C407 C 0.8333(2) 0.36302(18) 0.35703(13) 0.0530(8) Uani 1 1 d . . . . .
C408 C 0.9095(6) 0.4601(4) 0.4890(3) 0.0775(17) Uani 0.514(10) 1 d D U P G 1
C409 C 0.92098(16) 0.62679(14) 0.30079(10) 0.0349(5) Uani 1 1 d . . . . .
C410 C 0.95117(17) 0.59331(15) 0.26077(10) 0.0373(6) Uani 1 1 d . . . . .
H410 H 0.9103 0.5889 0.2416 0.045 Uiso 1 1 calc R . . . .
C411 C 1.04067(19) 0.56603(16) 0.24838(11) 0.0446(7) Uani 1 1 d . . . . .
C412 C 1.10147(18) 0.57157(17) 0.27570(12) 0.0493(8) Uani 1 1 d . . . . .
H412 H 1.1620 0.5535 0.2671 0.059 Uiso 1 1 calc R . . . .
C413 C 1.07314(18) 0.60377(17) 0.31571(12) 0.0457(7) Uani 1 1 d . . . . .
C414 C 0.98496(17) 0.63061(16) 0.32786(11) 0.0405(6) Uani 1 1 d . . . . .
H414 H 0.9670 0.6525 0.3556 0.049 Uiso 1 1 calc R . . . .
C415 C 1.0673(2) 0.5311(2) 0.20502(13) 0.0583(9) Uani 1 1 d . . . . .
C416 C 1.1388(2) 0.6073(2) 0.34763(16) 0.0614(9) Uani 1 1 d . . . . .
C417 C 0.74781(16) 0.67558(14) 0.27717(9) 0.0304(5) Uani 1 1 d . . . . .
C418 C 0.75160(18) 0.72536(16) 0.23190(10) 0.0380(6) Uani 1 1 d . . . . .
H418 H 0.8004 0.7404 0.2253 0.046 Uiso 1 1 calc R . . . .
C419 C 0.68702(19) 0.75326(17) 0.19664(10) 0.0455(7) Uani 1 1 d D . . . .
C420 C 0.6160(2) 0.73137(18) 0.20409(11) 0.0479(7) Uani 1 1 d . . . . .
H420 H 0.5727 0.7490 0.1795 0.057 Uiso 1 1 calc R . . . .
C421 C 0.61001(18) 0.68331(17) 0.24822(11) 0.0414(6) Uani 1 1 d . . . . .
C422 C 0.67355(16) 0.65713(15) 0.28418(10) 0.0335(5) Uani 1 1 d . . . . .
H422 H 0.6662 0.6256 0.3146 0.040 Uiso 1 1 calc R . . . .
C423 C 0.6905(2) 0.8102(2) 0.15035(12) 0.0691(11) Uani 1 1 d D . . . .
C424 C 0.5339(2) 0.6590(2) 0.25839(14) 0.0567(8) Uani 1 1 d . . . . .
C425 C 0.78667(15) 0.72945(14) 0.34265(9) 0.0300(5) Uani 1 1 d . . . . .
C426 C 0.80803(16) 0.79502(15) 0.31996(10) 0.0357(6) Uani 1 1 d . . . . .
H426 H 0.8481 0.7894 0.2939 0.043 Uiso 1 1 calc R . . . .
C427 C 0.77331(16) 0.86749(15) 0.33386(11) 0.0388(6) Uani 1 1 d D . . . .
C428 C 0.71695(17) 0.87773(15) 0.37273(10) 0.0374(6) Uani 1 1 d . . . . .
H428 H 0.6937 0.9272 0.3828 0.045 Uiso 1 1 calc R . . . .
C429 C 0.69580(16) 0.81389(15) 0.39624(9) 0.0338(5) Uani 1 1 d D . . . .
C430 C 0.72873(16) 0.74174(15) 0.38123(9) 0.0308(5) Uani 1 1 d . . . . .
H430 H 0.7113 0.6995 0.3977 0.037 Uiso 1 1 calc R . . . .
C431 C 0.79959(19) 0.93431(18) 0.30737(13) 0.0584(9) Uani 1 1 d D . . . .
C432 C 0.63913(19) 0.82045(16) 0.43977(11) 0.0464(7) Uani 1 1 d D . . . .
C508 C 0.8674(6) 0.4631(4) 0.4951(2) 0.0775(17) Uani 0.486(10) 1 d D U P G 2
B400 B 0.82004(18) 0.64950(16) 0.32040(11) 0.0305(6) Uani 1 1 d . . . . .
O71 O 0.93611(13) 0.70512(12) 0.87004(7) 0.0459(5) Uani 1 1 d . . . . .
O74 O 0.74900(13) 0.80613(12) 0.86904(7) 0.0418(4) Uani 1 1 d . . . . .
O77 O 0.67352(12) 0.97586(12) 0.83378(7) 0.0428(4) Uani 1 1 d . . . . .
O80 O 0.74741(15) 1.06023(15) 0.75798(11) 0.0708(7) Uani 1 1 d . . . . .
O87 O 0.87604(14) 1.10756(14) 0.76938(10) 0.0602(6) Uani 1 1 d D U . . .
O90 O 1.0113(3) 1.0250(2) 0.8549(2) 0.0535(12) Uani 0.512(6) 1 d D U P K 1
O90A O 1.0357(3) 1.0361(3) 0.8207(2) 0.0567(13) Uani 0.488(6) 1 d D U P K 2
O93 O 1.12123(13) 0.87132(13) 0.84543(10) 0.0599(6) Uani 1 1 d D U . . .
O96 O 1.07190(11) 0.73766(11) 0.84868(6) 0.0352(4) Uani 1 1 d . . . . .
C72 C 0.86515(19) 0.6796(2) 0.87145(12) 0.0493(7) Uani 1 1 d . . . . .
H72A H 0.8859 0.6213 0.8872 0.059 Uiso 1 1 calc R . . . .
H72B H 0.8456 0.6876 0.8381 0.059 Uiso 1 1 calc R . . . .
C73 C 0.7896(2) 0.72706(19) 0.89876(12) 0.0488(7) Uani 1 1 d . . . . .
H73A H 0.7467 0.7015 0.9064 0.059 Uiso 1 1 calc R . . . .
H73B H 0.8109 0.7293 0.9294 0.059 Uiso 1 1 calc R . . . .
C75 C 0.67574(19) 0.85766(19) 0.89122(11) 0.0457(7) Uani 1 1 d . . . . .
H75A H 0.6966 0.8750 0.9161 0.055 Uiso 1 1 calc R . . . .
H75B H 0.6388 0.8284 0.9071 0.055 Uiso 1 1 calc R . . . .
C76 C 0.62290(19) 0.9295(2) 0.85349(12) 0.0486(7) Uani 1 1 d . . . . .
H76A H 0.6058 0.9117 0.8275 0.058 Uiso 1 1 calc R . . . .
H76B H 0.5683 0.9633 0.8678 0.058 Uiso 1 1 calc R . . . .
C78 C 0.6225(2) 1.0473(2) 0.80006(13) 0.0587(9) Uani 1 1 d . . . . .
H78A H 0.5664 1.0769 0.8149 0.070 Uiso 1 1 calc R . . . .
H78B H 0.6083 1.0332 0.7716 0.070 Uiso 1 1 calc R . . . .
C79 C 0.6725(3) 1.0997(2) 0.78454(14) 0.0662(10) Uani 1 1 d . . . . .
H79A H 0.6342 1.1524 0.7641 0.079 Uiso 1 1 calc R . . . .
H79B H 0.6918 1.1097 0.8132 0.079 Uiso 1 1 calc R . . . .
C81 C 0.7682(3) 1.1111(2) 0.71977(15) 0.0620(9) Uani 1 1 d . U . . .
C82 C 0.7249(3) 1.1355(3) 0.67626(18) 0.0844(12) Uani 1 1 d . U . . .
H82 H 0.6792 1.1189 0.6728 0.101 Uiso 1 1 calc R . . . .
C83 C 0.7478(4) 1.1841(3) 0.63751(18) 0.0924(13) Uani 1 1 d . U . . .
H83 H 0.7173 1.2020 0.6075 0.111 Uiso 1 1 calc R . . . .
C84 C 0.8145(4) 1.2061(3) 0.64267(17) 0.0870(12) Uani 1 1 d . U . . .
H84 H 0.8305 1.2394 0.6159 0.104 Uiso 1 1 calc R . . . .
C85 C 0.8587(3) 1.1812(2) 0.68546(16) 0.0722(10) Uani 1 1 d . U . . .
H85 H 0.9054 1.1971 0.6880 0.087 Uiso 1 1 calc R . . . .
C86 C 0.8369(2) 1.1334(2) 0.72518(14) 0.0557(8) Uani 1 1 d . U . . .
C88 C 0.9373(5) 1.1356(5) 0.7840(3) 0.0452(16) Uani 0.512(6) 1 d D U P K 1
H88A H 0.9126 1.1954 0.7743 0.054 Uiso 0.512(6) 1 calc R . P K 1
H88B H 0.9934 1.1150 0.7667 0.054 Uiso 0.512(6) 1 calc R . P K 1
C88A C 0.9337(7) 1.1488(6) 0.7672(4) 0.058(2) Uani 0.488(6) 1 d D U P K 2
H88C H 0.9007 1.2083 0.7596 0.069 Uiso 0.488(6) 1 calc R . P K 2
H88D H 0.9810 1.1339 0.7433 0.069 Uiso 0.488(6) 1 calc R . P K 2
C89 C 0.9570(5) 1.1088(4) 0.8382(3) 0.0511(16) Uani 0.512(6) 1 d D U P K 1
H89A H 0.9864 1.1408 0.8465 0.061 Uiso 0.512(6) 1 calc R . P K 1
H89B H 0.9004 1.1213 0.8556 0.061 Uiso 0.512(6) 1 calc R . P K 1
C89A C 0.9699(6) 1.1156(4) 0.8190(3) 0.0561(18) Uani 0.488(6) 1 d D U P K 2
H89C H 0.9961 1.1501 0.8273 0.067 Uiso 0.488(6) 1 calc R . P K 2
H89D H 0.9223 1.1136 0.8421 0.067 Uiso 0.488(6) 1 calc R . P K 2
C91 C 1.1017(4) 1.0048(4) 0.8436(3) 0.0637(17) Uani 0.512(6) 1 d D U P K 1
H91A H 1.1243 1.0396 0.8545 0.076 Uiso 0.512(6) 1 calc R . P K 1
H91B H 1.1111 1.0101 0.8084 0.076 Uiso 0.512(6) 1 calc R . P K 1
C91A C 1.0757(5) 0.9994(4) 0.8677(3) 0.0587(17) Uani 0.488(6) 1 d D U P K 2
H91C H 1.0348 0.9845 0.8915 0.070 Uiso 0.488(6) 1 calc R . P K 2
H91D H 1.0960 1.0353 0.8791 0.070 Uiso 0.488(6) 1 calc R . P K 2
C92 C 1.1474(6) 0.9148(4) 0.8721(3) 0.0495(18) Uani 0.512(6) 1 d D U P K 1
H92A H 1.2124 0.8966 0.8725 0.059 Uiso 0.512(6) 1 calc R . P K 1
H92B H 1.1264 0.9074 0.9057 0.059 Uiso 0.512(6) 1 calc R . P K 1
C92A C 1.1546(6) 0.9234(5) 0.8581(4) 0.061(2) Uani 0.488(6) 1 d D U P K 2
H92C H 1.1906 0.9397 0.8315 0.073 Uiso 0.488(6) 1 calc R . P K 2
H92D H 1.1926 0.8948 0.8874 0.073 Uiso 0.488(6) 1 calc R . P K 2
C94 C 1.18327(18) 0.79095(19) 0.85207(15) 0.0559(9) Uani 1 1 d . . . . .
H94A H 1.1920 0.7646 0.8869 0.067 Uiso 1 1 calc R . . . .
H94B H 1.2407 0.7895 0.8385 0.067 Uiso 1 1 calc R . . . .
C95 C 1.14906(17) 0.74715(18) 0.82677(11) 0.0421(6) Uani 1 1 d . . . . .
H95A H 1.1350 0.7774 0.7927 0.050 Uiso 1 1 calc R . . . .
H95B H 1.1960 0.6931 0.8268 0.050 Uiso 1 1 calc R . . . .
C97 C 1.08445(16) 0.67154(15) 0.88629(8) 0.0321(5) Uani 1 1 d . . . . .
C98 C 1.16313(19) 0.62281(18) 0.91157(10) 0.0428(6) Uani 1 1 d . . . . .
H98 H 1.2137 0.6348 0.9034 0.051 Uiso 1 1 calc R . . . .
C99 C 1.1686(2) 0.55723(19) 0.94831(11) 0.0542(8) Uani 1 1 d . . . . .
H99 H 1.2228 0.5238 0.9653 0.065 Uiso 1 1 calc R . . . .
C100 C 1.0969(3) 0.5405(2) 0.96010(12) 0.0641(10) Uani 1 1 d . . . . .
H100 H 1.1011 0.4951 0.9855 0.077 Uiso 1 1 calc R . . . .
C101 C 1.0166(2) 0.5886(2) 0.93569(12) 0.0580(8) Uani 1 1 d . . . . .
H101 H 0.9663 0.5766 0.9449 0.070 Uiso 1 1 calc R . . . .
C102 C 1.01040(18) 0.65385(17) 0.89816(9) 0.0387(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 H1A 1.529(17) . ?
Ir1 H1B 1.529(18) . ?
Ir1 P31 2.3103(5) . ?
Ir1 P51 2.2950(5) . ?
Ir1 N2 2.1511(19) . ?
Ir1 N13 2.1373(18) . ?
P31 C32 1.835(2) . ?
P31 C38 1.832(2) . ?
P31 C44 1.822(2) . ?
P51 C52 1.829(2) . ?
P51 C58 1.826(2) . ?
P51 C64 1.820(2) . ?
N2 C3 1.342(3) . ?
N2 C7 1.354(3) . ?
N13 C8 1.360(3) . ?
N13 C12 1.344(3) . ?
N15 H15A 0.9100 . ?
N15 H15B 0.9100 . ?
N15 C14 1.501(3) . ?
N15 C16 1.510(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(4) . ?
C7 C8 1.469(3) . ?
C8 C9 1.395(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(4) . ?
C11 C12 1.387(3) . ?
C11 C14 1.507(3) . ?
C12 H12 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.505(3) . ?
C17 C18 1.388(4) . ?
C17 C22 1.386(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(3) . ?
C19 C20 1.399(4) . ?
C19 C23 1.533(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(4) . ?
C21 C22 1.394(3) . ?
C21 C27 1.537(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.537(5) . ?
C23 C25 1.536(4) . ?
C23 C26 1.519(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.502(5) . ?
C27 C28A 1.480(6) . ?
C27 C29 1.530(5) . ?
C27 C29A 1.509(6) . ?
C27 C30 1.550(5) . ?
C27 C30A 1.552(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C32 C33 1.388(3) . ?
C32 C37 1.396(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.395(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.375(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.390(3) . ?
C38 C43 1.401(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.387(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.377(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.380(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.387(4) . ?
C44 C49 1.392(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.390(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.375(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.370(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.389(4) . ?
C49 H49 0.9500 . ?
C52 C53 1.386(3) . ?
C52 C57 1.392(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.388(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.376(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.365(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.387(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.393(3) . ?
C58 C63 1.391(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.387(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.380(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.380(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.387(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.395(3) . ?
C64 C69 1.380(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.386(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.376(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.381(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.394(4) . ?
C69 H69 0.9500 . ?
F101 C207 1.296(5) . ?
F102 C207 1.343(5) . ?
F103 C207 1.296(5) . ?
F104 C208 1.291(4) . ?
F105 C208 1.306(4) . ?
F106 C208 1.308(4) . ?
F107 C215 1.268(4) . ?
F108 C215 1.393(4) . ?
F109 C215 1.281(4) . ?
F110 C216 1.338(4) . ?
F111 C216 1.296(4) . ?
F112 C216 1.293(4) . ?
F113 C223 1.345(5) . ?
F114 C223 1.334(5) . ?
F115 C223 1.305(5) . ?
F116 C224 1.330(3) . ?
F117 C224 1.341(4) . ?
F118 C224 1.339(4) . ?
F119 C231 1.339(4) . ?
F120 C231 1.313(5) . ?
F121 C231 1.293(5) . ?
F122 C232 1.331(3) . ?
F123 C232 1.345(3) . ?
F124 C232 1.331(3) . ?
F201 C207 1.319(5) . ?
F202 C207 1.332(5) . ?
F203 C207 1.288(5) . ?
F207 C215 1.248(4) . ?
F208 C215 1.397(5) . ?
F209 C215 1.278(5) . ?
F210 C216 1.340(5) . ?
F211 C216 1.299(5) . ?
F212 C216 1.283(5) . ?
F213 C323 1.332(7) . ?
F214 C323 1.327(7) . ?
F215 C323 1.324(7) . ?
F219 C231 1.333(6) . ?
F220 C231 1.298(5) . ?
F221 C231 1.299(6) . ?
C201 C202 1.397(4) . ?
C201 C206 1.397(3) . ?
C201 B200 1.642(4) . ?
C202 H202 0.9500 . ?
C202 C203 1.394(4) . ?
C203 C204 1.386(4) . ?
C203 C207 1.487(4) . ?
C204 H204 0.9500 . ?
C204 C205 1.377(4) . ?
C205 C206 1.398(4) . ?
C205 C208 1.490(4) . ?
C206 H206 0.9500 . ?
C209 C210 1.395(3) . ?
C209 C214 1.404(3) . ?
C209 B200 1.648(3) . ?
C210 H210 0.9500 . ?
C210 C211 1.386(3) . ?
C211 C212 1.382(4) . ?
C211 C215 1.495(4) . ?
C212 H212 0.9500 . ?
C212 C213 1.383(3) . ?
C213 C214 1.389(3) . ?
C213 C216 1.494(4) . ?
C214 H214 0.9500 . ?
C217 C218 1.405(4) . ?
C217 C222 1.387(4) . ?
C217 B200 1.636(4) . ?
C218 H218 0.9500 . ?
C218 C219 1.374(5) . ?
C219 C220 1.380(5) . ?
C219 C223 1.525(5) . ?
C219 C323 1.509(9) . ?
C220 H220 0.9500 . ?
C220 C221 1.383(4) . ?
C221 C222 1.387(4) . ?
C221 C224 1.471(5) . ?
C222 H222 0.9500 . ?
C225 C226 1.397(4) . ?
C225 C230 1.391(3) . ?
C225 B200 1.641(4) . ?
C226 H226 0.9500 . ?
C226 C227 1.390(4) . ?
C227 C228 1.381(4) . ?
C227 C231 1.497(4) . ?
C228 H228 0.9500 . ?
C228 C229 1.374(4) . ?
C229 C230 1.392(3) . ?
C229 C232 1.484(4) . ?
C230 H230 0.9500 . ?
F301 C407 1.298(4) . ?
F302 C407 1.326(4) . ?
F303 C407 1.323(4) . ?
F304 C408 1.320(6) . ?
F305 C408 1.343(6) . ?
F306 C408 1.321(6) . ?
F307 C415 1.322(4) . ?
F308 C415 1.320(4) . ?
F309 C415 1.329(4) . ?
F310 C416 1.339(4) . ?
F311 C416 1.341(4) . ?
F312 C416 1.321(4) . ?
F313 C423 1.323(5) . ?
F314 C423 1.303(5) . ?
F315 C423 1.305(5) . ?
F316 C424 1.314(4) . ?
F317 C424 1.307(4) . ?
F318 C424 1.305(4) . ?
F319 C431 1.279(4) . ?
F320 C431 1.309(4) . ?
F321 C431 1.388(4) . ?
F322 C432 1.347(4) . ?
F323 C432 1.344(5) . ?
F324 C432 1.273(5) . ?
F404 C508 1.345(6) . ?
F405 C508 1.317(6) . ?
F406 C508 1.321(6) . ?
F413 C423 1.312(5) . ?
F414 C423 1.305(5) . ?
F415 C423 1.302(5) . ?
F419 C431 1.280(5) . ?
F420 C431 1.267(5) . ?
F421 C431 1.414(5) . ?
F422 C432 1.367(5) . ?
F423 C432 1.342(4) . ?
F424 C432 1.275(5) . ?
C401 C402 1.394(3) . ?
C401 C406 1.389(4) . ?
C401 B400 1.631(4) . ?
C402 H402 0.9500 . ?
C402 C403 1.389(4) . ?
C403 C404 1.369(4) . ?
C403 C407 1.495(4) . ?
C404 H404 0.9500 . ?
C404 C405 1.386(5) . ?
C405 C406 1.387(4) . ?
C405 C408 1.542(7) . ?
C405 C508 1.535(7) . ?
C406 H406 0.9500 . ?
C409 C410 1.396(4) . ?
C409 C414 1.403(4) . ?
C409 B400 1.635(4) . ?
C410 H410 0.9500 . ?
C410 C411 1.403(4) . ?
C411 C412 1.380(5) . ?
C411 C415 1.492(5) . ?
C412 H412 0.9500 . ?
C412 C413 1.380(5) . ?
C413 C414 1.382(4) . ?
C413 C416 1.514(5) . ?
C414 H414 0.9500 . ?
C417 C418 1.405(4) . ?
C417 C422 1.395(3) . ?
C417 B400 1.640(4) . ?
C418 H418 0.9500 . ?
C418 C419 1.382(4) . ?
C419 C420 1.381(4) . ?
C419 C423 1.489(5) . ?
C420 H420 0.9500 . ?
C420 C421 1.376(4) . ?
C421 C422 1.389(4) . ?
C421 C424 1.491(4) . ?
C422 H422 0.9500 . ?
C425 C426 1.400(3) . ?
C425 C430 1.397(3) . ?
C425 B400 1.633(3) . ?
C426 H426 0.9500 . ?
C426 C427 1.380(4) . ?
C427 C428 1.386(4) . ?
C427 C431 1.494(4) . ?
C428 H428 0.9500 . ?
C428 C429 1.376(4) . ?
C429 C430 1.391(3) . ?
C429 C432 1.491(4) . ?
C430 H430 0.9500 . ?
O71 C72 1.434(3) . ?
O71 C102 1.382(3) . ?
O74 C73 1.418(4) . ?
O74 C75 1.419(3) . ?
O77 C76 1.428(3) . ?
O77 C78 1.414(4) . ?
O80 C79 1.423(5) . ?
O80 C81 1.377(4) . ?
O87 C86 1.355(4) . ?
O87 C88 1.450(6) . ?
O87 C88A 1.442(6) . ?
O90 C89 1.425(6) . ?
O90 C91 1.419(6) . ?
O90A C89A 1.428(6) . ?
O90A C91A 1.429(6) . ?
O93 C92 1.442(6) . ?
O93 C92A 1.426(6) . ?
O93 C94 1.404(3) . ?
O96 C95 1.433(3) . ?
O96 C97 1.374(3) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.493(4) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.487(5) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.490(5) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C81 C82 1.371(6) . ?
C81 C86 1.397(5) . ?
C82 H82 0.9500 . ?
C82 C83 1.378(6) . ?
C83 H83 0.9500 . ?
C83 C84 1.359(7) . ?
C84 H84 0.9500 . ?
C84 C85 1.360(6) . ?
C85 H85 0.9500 . ?
C85 C86 1.379(5) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.526(7) . ?
C88A H88C 0.9900 . ?
C88A H88D 0.9900 . ?
C88A C89A 1.530(8) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89A H89C 0.9900 . ?
C89A H89D 0.9900 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.562(7) . ?
C91A H91C 0.9900 . ?
C91A H91D 0.9900 . ?
C91A C92A 1.552(8) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92A H92C 0.9900 . ?
C92A H92D 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.504(4) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C97 C98 1.386(4) . ?
C97 C102 1.392(4) . ?
C98 H98 0.9500 . ?
C98 C99 1.376(4) . ?
C99 H99 0.9500 . ?
C99 C100 1.343(5) . ?
C100 H100 0.9500 . ?
C100 C101 1.394(5) . ?
C101 H101 0.9500 . ?
C101 C102 1.381(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
H1A Ir1 H1B 85.6(13) . . ?
P31 Ir1 H1A 87.6(9) . . ?
P31 Ir1 H1B 87.5(9) . . ?
P51 Ir1 H1A 83.3(9) . . ?
P51 Ir1 H1B 81.0(9) . . ?
P51 Ir1 P31 165.76(2) . . ?
N2 Ir1 H1A 173.5(9) . . ?
N2 Ir1 H1B 100.9(9) . . ?
N2 Ir1 P31 92.21(5) . . ?
N2 Ir1 P51 98.15(5) . . ?
N13 Ir1 H1A 96.9(9) . . ?
N13 Ir1 H1B 176.6(9) . . ?
N13 Ir1 P31 94.95(5) . . ?
N13 Ir1 P51 96.93(5) . . ?
N13 Ir1 N2 76.60(7) . . ?
C32 P31 Ir1 117.57(7) . . ?
C38 P31 Ir1 116.89(7) . . ?
C38 P31 C32 101.13(10) . . ?
C44 P31 Ir1 112.12(7) . . ?
C44 P31 C32 102.87(10) . . ?
C44 P31 C38 104.43(10) . . ?
C52 P51 Ir1 115.14(7) . . ?
C58 P51 Ir1 116.23(7) . . ?
C58 P51 C52 101.86(10) . . ?
C64 P51 Ir1 113.73(7) . . ?
C64 P51 C52 103.74(10) . . ?
C64 P51 C58 104.54(10) . . ?
C3 N2 Ir1 126.03(17) . . ?
C3 N2 C7 118.4(2) . . ?
C7 N2 Ir1 115.54(15) . . ?
C8 N13 Ir1 115.80(14) . . ?
C12 N13 Ir1 125.18(15) . . ?
C12 N13 C8 118.74(19) . . ?
H15A N15 H15B 108.1 . . ?
C14 N15 H15A 109.5 . . ?
C14 N15 H15B 109.5 . . ?
C14 N15 C16 110.80(18) . . ?
C16 N15 H15A 109.5 . . ?
C16 N15 H15B 109.5 . . ?
N2 C3 H3 118.5 . . ?
N2 C3 C4 123.0(3) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.3(3) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.3(3) . . ?
C7 C6 H6 120.3 . . ?
N2 C7 C6 121.2(2) . . ?
N2 C7 C8 116.0(2) . . ?
C6 C7 C8 122.8(2) . . ?
N13 C8 C7 115.99(19) . . ?
N13 C8 C9 120.6(2) . . ?
C9 C8 C7 123.4(2) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.3(2) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 C14 121.2(2) . . ?
C12 C11 C10 118.2(2) . . ?
C12 C11 C14 120.4(2) . . ?
N13 C12 C11 123.0(2) . . ?
N13 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
N15 C14 C11 113.11(19) . . ?
N15 C14 H14A 109.0 . . ?
N15 C14 H14B 109.0 . . ?
C11 C14 H14A 109.0 . . ?
C11 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
N15 C16 H16A 109.3 . . ?
N15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 N15 111.79(19) . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C18 C17 C16 119.8(2) . . ?
C22 C17 C16 120.4(2) . . ?
C22 C17 C18 119.7(2) . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.2(2) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C20 117.0(2) . . ?
C18 C19 C23 122.8(2) . . ?
C20 C19 C23 120.2(2) . . ?
C19 C20 H20 118.3 . . ?
C21 C20 C19 123.4(2) . . ?
C21 C20 H20 118.3 . . ?
C20 C21 C22 117.4(2) . . ?
C20 C21 C27 121.7(2) . . ?
C22 C21 C27 120.8(2) . . ?
C17 C22 C21 121.1(2) . . ?
C17 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C19 C23 C24 111.2(3) . . ?
C19 C23 C25 110.2(3) . . ?
C25 C23 C24 106.8(3) . . ?
C26 C23 C19 108.7(3) . . ?
C26 C23 C24 110.2(3) . . ?
C26 C23 C25 109.7(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 C30 108.8(3) . . ?
C21 C27 C30A 105.4(3) . . ?
C28 C27 C21 114.6(3) . . ?
C28 C27 C29 108.5(4) . . ?
C28 C27 C30 108.1(4) . . ?
C28A C27 C21 111.9(4) . . ?
C28A C27 C29A 113.3(5) . . ?
C28A C27 C30A 109.9(5) . . ?
C29 C27 C21 111.0(3) . . ?
C29 C27 C30 105.4(4) . . ?
C29A C27 C21 108.7(4) . . ?
C29A C27 C30A 107.3(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28A H28D 109.5 . . ?
C27 C28A H28E 109.5 . . ?
C27 C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C29A H29D 109.5 . . ?
C27 C29A H29E 109.5 . . ?
C27 C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C30A H30D 109.5 . . ?
C27 C30A H30E 109.5 . . ?
C27 C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C33 C32 P31 122.22(17) . . ?
C33 C32 C37 118.4(2) . . ?
C37 C32 P31 119.33(17) . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.6(2) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(2) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.9(2) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.5(2) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 H37 119.7 . . ?
C36 C37 C32 120.6(2) . . ?
C36 C37 H37 119.7 . . ?
C39 C38 P31 119.29(17) . . ?
C39 C38 C43 118.5(2) . . ?
C43 C38 P31 121.88(18) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.7(2) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.2(3) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0(2) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.3(2) . . ?
C43 C42 H42 119.9 . . ?
C38 C43 H43 119.8 . . ?
C42 C43 C38 120.3(2) . . ?
C42 C43 H43 119.8 . . ?
C45 C44 P31 120.51(19) . . ?
C45 C44 C49 119.0(2) . . ?
C49 C44 P31 120.23(18) . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 119.9(3) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.4(3) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.3(3) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.9(3) . . ?
C49 C48 H48 120.1 . . ?
C44 C49 H49 119.8 . . ?
C48 C49 C44 120.5(3) . . ?
C48 C49 H49 119.8 . . ?
C53 C52 P51 121.05(17) . . ?
C53 C52 C57 118.3(2) . . ?
C57 C52 P51 120.60(18) . . ?
C52 C53 H53 119.7 . . ?
C52 C53 C54 120.5(2) . . ?
C54 C53 H53 119.7 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.4(3) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 120.2 . . ?
C56 C55 C54 119.6(2) . . ?
C56 C55 H55 120.2 . . ?
C55 C56 H56 119.7 . . ?
C55 C56 C57 120.7(2) . . ?
C57 C56 H56 119.7 . . ?
C52 C57 H57 119.8 . . ?
C56 C57 C52 120.5(2) . . ?
C56 C57 H57 119.8 . . ?
C59 C58 P51 118.19(18) . . ?
C63 C58 P51 123.22(18) . . ?
C63 C58 C59 118.5(2) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 C58 120.6(2) . . ?
C60 C59 H59 119.7 . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.2(3) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 120.1 . . ?
C60 C61 C62 119.9(2) . . ?
C62 C61 H61 120.1 . . ?
C61 C62 H62 119.9 . . ?
C61 C62 C63 120.1(2) . . ?
C63 C62 H62 119.9 . . ?
C58 C63 H63 119.7 . . ?
C62 C63 C58 120.7(2) . . ?
C62 C63 H63 119.7 . . ?
C65 C64 P51 118.04(17) . . ?
C69 C64 P51 122.84(19) . . ?
C69 C64 C65 118.9(2) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 C64 120.8(2) . . ?
C66 C65 H65 119.6 . . ?
C65 C66 H66 120.1 . . ?
C67 C66 C65 119.9(2) . . ?
C67 C66 H66 120.1 . . ?
C66 C67 H67 120.1 . . ?
C66 C67 C68 119.8(2) . . ?
C68 C67 H67 120.1 . . ?
C67 C68 H68 119.7 . . ?
C67 C68 C69 120.5(3) . . ?
C69 C68 H68 119.7 . . ?
C64 C69 C68 120.0(3) . . ?
C64 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
C202 C201 B200 122.4(2) . . ?
C206 C201 C202 115.6(2) . . ?
C206 C201 B200 122.0(2) . . ?
C201 C202 H202 118.7 . . ?
C203 C202 C201 122.6(3) . . ?
C203 C202 H202 118.7 . . ?
C202 C203 C207 120.4(3) . . ?
C204 C203 C202 120.2(3) . . ?
C204 C203 C207 119.4(3) . . ?
C203 C204 H204 120.6 . . ?
C205 C204 C203 118.8(3) . . ?
C205 C204 H204 120.6 . . ?
C204 C205 C206 120.4(3) . . ?
C204 C205 C208 120.5(3) . . ?
C206 C205 C208 119.1(3) . . ?
C201 C206 C205 122.4(3) . . ?
C201 C206 H206 118.8 . . ?
C205 C206 H206 118.8 . . ?
F101 C207 F102 104.1(4) . . ?
F101 C207 F103 108.3(4) . . ?
F101 C207 C203 113.7(4) . . ?
F102 C207 C203 111.2(3) . . ?
F103 C207 F102 104.4(4) . . ?
F103 C207 C203 114.3(4) . . ?
F201 C207 F202 103.1(5) . . ?
F201 C207 C203 112.6(4) . . ?
F202 C207 C203 111.3(4) . . ?
F203 C207 F201 106.8(5) . . ?
F203 C207 F202 105.5(5) . . ?
F203 C207 C203 116.5(4) . . ?
F104 C208 F105 105.2(3) . . ?
F104 C208 F106 106.6(3) . . ?
F104 C208 C205 113.5(3) . . ?
F105 C208 F106 104.0(3) . . ?
F105 C208 C205 113.1(3) . . ?
F106 C208 C205 113.7(2) . . ?
C210 C209 C214 115.3(2) . . ?
C210 C209 B200 122.7(2) . . ?
C214 C209 B200 121.7(2) . . ?
C209 C210 H210 118.7 . . ?
C211 C210 C209 122.6(2) . . ?
C211 C210 H210 118.7 . . ?
C210 C211 C215 119.8(2) . . ?
C212 C211 C210 120.9(2) . . ?
C212 C211 C215 119.3(2) . . ?
C211 C212 H212 121.0 . . ?
C211 C212 C213 118.0(2) . . ?
C213 C212 H212 121.0 . . ?
C212 C213 C214 120.8(2) . . ?
C212 C213 C216 119.8(2) . . ?
C214 C213 C216 119.3(2) . . ?
C209 C214 H214 118.8 . . ?
C213 C214 C209 122.4(2) . . ?
C213 C214 H214 118.8 . . ?
F107 C215 F108 101.9(3) . . ?
F107 C215 F109 112.4(4) . . ?
F107 C215 C211 115.2(3) . . ?
F108 C215 C211 108.5(3) . . ?
F109 C215 F108 101.7(4) . . ?
F109 C215 C211 115.2(3) . . ?
F207 C215 F208 102.4(4) . . ?
F207 C215 F209 113.0(5) . . ?
F207 C215 C211 116.3(3) . . ?
F208 C215 C211 107.8(3) . . ?
F209 C215 F208 100.9(4) . . ?
F209 C215 C211 114.3(4) . . ?
F110 C216 C213 111.5(3) . . ?
F111 C216 F110 103.5(4) . . ?
F111 C216 C213 114.6(3) . . ?
F112 C216 F110 103.7(4) . . ?
F112 C216 F111 109.6(4) . . ?
F112 C216 C213 112.9(3) . . ?
F210 C216 C213 111.5(4) . . ?
F211 C216 F210 102.1(4) . . ?
F211 C216 C213 114.0(4) . . ?
F212 C216 F210 106.4(4) . . ?
F212 C216 F211 107.4(5) . . ?
F212 C216 C213 114.5(4) . . ?
C218 C217 B200 123.7(2) . . ?
C222 C217 C218 115.0(3) . . ?
C222 C217 B200 121.1(2) . . ?
C217 C218 H218 118.8 . . ?
C219 C218 C217 122.3(3) . . ?
C219 C218 H218 118.8 . . ?
C218 C219 C220 121.3(3) . . ?
C218 C219 C223 117.2(4) . . ?
C218 C219 C323 126.1(5) . . ?
C220 C219 C223 121.4(3) . . ?
C220 C219 C323 111.3(5) . . ?
C219 C220 H220 121.1 . . ?
C219 C220 C221 117.8(3) . . ?
C221 C220 H220 121.1 . . ?
C220 C221 C222 120.3(3) . . ?
C220 C221 C224 121.8(3) . . ?
C222 C221 C224 117.8(3) . . ?
C217 C222 H222 118.4 . . ?
C221 C222 C217 123.1(2) . . ?
C221 C222 H222 118.4 . . ?
F113 C223 C219 108.7(4) . . ?
F114 C223 F113 106.7(4) . . ?
F114 C223 C219 110.0(4) . . ?
F115 C223 F113 109.5(5) . . ?
F115 C223 F114 105.5(4) . . ?
F115 C223 C219 116.0(4) . . ?
F116 C224 F117 106.3(3) . . ?
F116 C224 F118 105.7(3) . . ?
F116 C224 C221 115.0(3) . . ?
F117 C224 C221 111.8(3) . . ?
F118 C224 F117 106.1(3) . . ?
F118 C224 C221 111.4(3) . . ?
C226 C225 B200 122.0(2) . . ?
C230 C225 C226 115.6(2) . . ?
C230 C225 B200 122.3(2) . . ?
C225 C226 H226 119.0 . . ?
C227 C226 C225 122.0(3) . . ?
C227 C226 H226 119.0 . . ?
C226 C227 C231 119.7(3) . . ?
C228 C227 C226 121.1(3) . . ?
C228 C227 C231 119.2(2) . . ?
C227 C228 H228 121.0 . . ?
C229 C228 C227 117.9(2) . . ?
C229 C228 H228 121.0 . . ?
C228 C229 C230 120.9(2) . . ?
C228 C229 C232 121.9(2) . . ?
C230 C229 C232 117.3(2) . . ?
C225 C230 C229 122.5(2) . . ?
C225 C230 H230 118.8 . . ?
C229 C230 H230 118.8 . . ?
F119 C231 C227 112.5(3) . . ?
F120 C231 F119 103.4(4) . . ?
F120 C231 C227 113.8(3) . . ?
F121 C231 F119 105.4(4) . . ?
F121 C231 F120 108.3(4) . . ?
F121 C231 C227 112.8(4) . . ?
F219 C231 C227 110.6(4) . . ?
F220 C231 F219 104.8(5) . . ?
F220 C231 F221 109.2(5) . . ?
F220 C231 C227 113.5(4) . . ?
F221 C231 F219 105.1(5) . . ?
F221 C231 C227 113.1(5) . . ?
F122 C232 F123 105.5(2) . . ?
F122 C232 F124 106.9(2) . . ?
F122 C232 C229 114.2(2) . . ?
F123 C232 C229 111.6(2) . . ?
F124 C232 F123 105.0(2) . . ?
F124 C232 C229 112.8(2) . . ?
F213 C323 C219 109.9(6) . . ?
F214 C323 F213 106.4(7) . . ?
F214 C323 C219 111.8(7) . . ?
F215 C323 F213 105.9(7) . . ?
F215 C323 F214 107.5(7) . . ?
F215 C323 C219 114.9(6) . . ?
C201 B200 C209 110.10(19) . . ?
C217 B200 C201 109.0(2) . . ?
C217 B200 C209 110.2(2) . . ?
C217 B200 C225 109.3(2) . . ?
C225 B200 C201 110.8(2) . . ?
C225 B200 C209 107.40(19) . . ?
C402 C401 B400 120.4(2) . . ?
C406 C401 C402 115.6(2) . . ?
C406 C401 B400 123.6(2) . . ?
C401 C402 H402 118.8 . . ?
C403 C402 C401 122.4(3) . . ?
C403 C402 H402 118.8 . . ?
C402 C403 C407 118.3(3) . . ?
C404 C403 C402 120.8(3) . . ?
C404 C403 C407 120.9(3) . . ?
C403 C404 H404 120.9 . . ?
C403 C404 C405 118.2(3) . . ?
C405 C404 H404 120.9 . . ?
C404 C405 C406 120.6(3) . . ?
C404 C405 C408 120.6(4) . . ?
C404 C405 C508 114.1(4) . . ?
C406 C405 C408 117.3(4) . . ?
C406 C405 C508 123.7(4) . . ?
C401 C406 H406 118.8 . . ?
C405 C406 C401 122.4(3) . . ?
C405 C406 H406 118.8 . . ?
F301 C407 F302 107.1(3) . . ?
F301 C407 F303 106.0(3) . . ?
F301 C407 C403 113.0(3) . . ?
F302 C407 C403 113.1(3) . . ?
F303 C407 F302 104.9(3) . . ?
F303 C407 C403 112.1(3) . . ?
F304 C408 F305 105.2(6) . . ?
F304 C408 F306 106.3(6) . . ?
F304 C408 C405 116.6(5) . . ?
F305 C408 C405 108.7(5) . . ?
F306 C408 F305 107.2(5) . . ?
F306 C408 C405 112.2(5) . . ?
C410 C409 C414 116.4(2) . . ?
C410 C409 B400 123.0(2) . . ?
C414 C409 B400 120.1(2) . . ?
C409 C410 H410 119.4 . . ?
C409 C410 C411 121.3(3) . . ?
C411 C410 H410 119.4 . . ?
C410 C411 C415 117.8(3) . . ?
C412 C411 C410 120.6(3) . . ?
C412 C411 C415 121.6(3) . . ?
C411 C412 H412 120.5 . . ?
C411 C412 C413 119.1(3) . . ?
C413 C412 H412 120.5 . . ?
C412 C413 C414 120.3(3) . . ?
C412 C413 C416 120.3(3) . . ?
C414 C413 C416 119.4(3) . . ?
C409 C414 H414 118.8 . . ?
C413 C414 C409 122.4(3) . . ?
C413 C414 H414 118.8 . . ?
F307 C415 F309 106.2(3) . . ?
F307 C415 C411 113.5(3) . . ?
F308 C415 F307 104.6(4) . . ?
F308 C415 F309 107.4(3) . . ?
F308 C415 C411 112.8(3) . . ?
F309 C415 C411 111.8(3) . . ?
F310 C416 F311 106.7(3) . . ?
F310 C416 C413 111.3(3) . . ?
F311 C416 C413 110.7(3) . . ?
F312 C416 F310 107.3(4) . . ?
F312 C416 F311 107.3(3) . . ?
F312 C416 C413 113.3(3) . . ?
C418 C417 B400 122.0(2) . . ?
C422 C417 C418 115.1(2) . . ?
C422 C417 B400 122.6(2) . . ?
C417 C418 H418 118.8 . . ?
C419 C418 C417 122.5(3) . . ?
C419 C418 H418 118.8 . . ?
C418 C419 C423 120.8(3) . . ?
C420 C419 C418 120.9(3) . . ?
C420 C419 C423 118.3(3) . . ?
C419 C420 H420 121.0 . . ?
C421 C420 C419 118.0(3) . . ?
C421 C420 H420 121.0 . . ?
C420 C421 C422 121.1(3) . . ?
C420 C421 C424 120.1(3) . . ?
C422 C421 C424 118.7(3) . . ?
C417 C422 H422 118.9 . . ?
C421 C422 C417 122.3(3) . . ?
C421 C422 H422 118.9 . . ?
F313 C423 C419 112.2(3) . . ?
F314 C423 F313 104.5(4) . . ?
F314 C423 F315 106.7(4) . . ?
F314 C423 C419 114.0(4) . . ?
F315 C423 F313 104.1(5) . . ?
F315 C423 C419 114.3(4) . . ?
F413 C423 C419 111.8(4) . . ?
F414 C423 F413 104.2(4) . . ?
F414 C423 C419 113.7(4) . . ?
F415 C423 F413 106.1(5) . . ?
F415 C423 F414 106.3(5) . . ?
F415 C423 C419 113.9(4) . . ?
F316 C424 C421 113.7(3) . . ?
F317 C424 F316 104.5(3) . . ?
F317 C424 C421 112.4(3) . . ?
F318 C424 F316 106.0(3) . . ?
F318 C424 F317 106.9(3) . . ?
F318 C424 C421 112.6(3) . . ?
C426 C425 B400 120.4(2) . . ?
C430 C425 C426 115.3(2) . . ?
C430 C425 B400 124.0(2) . . ?
C425 C426 H426 118.6 . . ?
C427 C426 C425 122.7(2) . . ?
C427 C426 H426 118.6 . . ?
C426 C427 C428 120.8(2) . . ?
C426 C427 C431 119.0(2) . . ?
C428 C427 C431 120.1(2) . . ?
C427 C428 H428 121.1 . . ?
C429 C428 C427 117.8(2) . . ?
C429 C428 H428 121.1 . . ?
C428 C429 C430 121.3(2) . . ?
C428 C429 C432 119.8(2) . . ?
C430 C429 C432 118.9(2) . . ?
C425 C430 H430 119.0 . . ?
C429 C430 C425 122.0(2) . . ?
C429 C430 H430 119.0 . . ?
F319 C431 F320 111.0(4) . . ?
F319 C431 F321 103.4(4) . . ?
F319 C431 C427 116.2(3) . . ?
F320 C431 F321 101.3(3) . . ?
F320 C431 C427 113.0(3) . . ?
F321 C431 C427 110.6(3) . . ?
F419 C431 F421 101.0(5) . . ?
F419 C431 C427 116.0(4) . . ?
F420 C431 F419 113.2(5) . . ?
F420 C431 F421 102.4(5) . . ?
F420 C431 C427 115.9(4) . . ?
F421 C431 C427 105.8(4) . . ?
F322 C432 C429 111.1(3) . . ?
F323 C432 F322 101.7(4) . . ?
F323 C432 C429 110.8(3) . . ?
F324 C432 F322 109.4(4) . . ?
F324 C432 F323 107.1(4) . . ?
F324 C432 C429 115.8(4) . . ?
F422 C432 C429 109.9(3) . . ?
F423 C432 F422 100.1(4) . . ?
F423 C432 C429 113.0(3) . . ?
F424 C432 F422 105.3(4) . . ?
F424 C432 F423 109.0(4) . . ?
F424 C432 C429 117.7(4) . . ?
F404 C508 C405 108.3(5) . . ?
F405 C508 F404 105.7(6) . . ?
F405 C508 F406 106.4(6) . . ?
F405 C508 C405 115.8(5) . . ?
F406 C508 F404 107.2(6) . . ?
F406 C508 C405 112.9(5) . . ?
C401 B400 C409 102.3(2) . . ?
C401 B400 C417 113.1(2) . . ?
C401 B400 C425 114.5(2) . . ?
C409 B400 C417 112.9(2) . . ?
C425 B400 C409 110.9(2) . . ?
C425 B400 C417 103.59(19) . . ?
C102 O71 C72 118.0(2) . . ?
C73 O74 C75 112.8(2) . . ?
C78 O77 C76 110.8(2) . . ?
C81 O80 C79 114.6(3) . . ?
C86 O87 C88 125.0(4) . . ?
C86 O87 C88A 106.0(4) . . ?
C91 O90 C89 113.5(6) . . ?
C89A O90A C91A 110.8(6) . . ?
C94 O93 C92 110.7(4) . . ?
C94 O93 C92A 113.4(4) . . ?
C97 O96 C95 117.4(2) . . ?
O71 C72 H72A 109.6 . . ?
O71 C72 H72B 109.6 . . ?
O71 C72 C73 110.1(3) . . ?
H72A C72 H72B 108.2 . . ?
C73 C72 H72A 109.6 . . ?
C73 C72 H72B 109.6 . . ?
O74 C73 C72 107.4(2) . . ?
O74 C73 H73A 110.2 . . ?
O74 C73 H73B 110.2 . . ?
C72 C73 H73A 110.2 . . ?
C72 C73 H73B 110.2 . . ?
H73A C73 H73B 108.5 . . ?
O74 C75 H75A 109.9 . . ?
O74 C75 H75B 109.9 . . ?
O74 C75 C76 108.7(2) . . ?
H75A C75 H75B 108.3 . . ?
C76 C75 H75A 109.9 . . ?
C76 C75 H75B 109.9 . . ?
O77 C76 C75 109.9(2) . . ?
O77 C76 H76A 109.7 . . ?
O77 C76 H76B 109.7 . . ?
C75 C76 H76A 109.7 . . ?
C75 C76 H76B 109.7 . . ?
H76A C76 H76B 108.2 . . ?
O77 C78 H78A 109.7 . . ?
O77 C78 H78B 109.7 . . ?
O77 C78 C79 110.0(3) . . ?
H78A C78 H78B 108.2 . . ?
C79 C78 H78A 109.7 . . ?
C79 C78 H78B 109.7 . . ?
O80 C79 C78 109.0(3) . . ?
O80 C79 H79A 109.9 . . ?
O80 C79 H79B 109.9 . . ?
C78 C79 H79A 109.9 . . ?
C78 C79 H79B 109.9 . . ?
H79A C79 H79B 108.3 . . ?
O80 C81 C86 119.2(4) . . ?
C82 C81 O80 119.9(3) . . ?
C82 C81 C86 120.8(4) . . ?
C81 C82 H82 120.0 . . ?
C81 C82 C83 120.0(4) . . ?
C83 C82 H82 120.0 . . ?
C82 C83 H83 120.3 . . ?
C84 C83 C82 119.4(5) . . ?
C84 C83 H83 120.3 . . ?
C83 C84 H84 119.4 . . ?
C83 C84 C85 121.1(4) . . ?
C85 C84 H84 119.4 . . ?
C84 C85 H85 119.4 . . ?
C84 C85 C86 121.1(4) . . ?
C86 C85 H85 119.4 . . ?
O87 C86 C81 117.4(3) . . ?
O87 C86 C85 125.0(3) . . ?
C85 C86 C81 117.6(4) . . ?
O87 C88 H88A 108.9 . . ?
O87 C88 H88B 108.9 . . ?
O87 C88 C89 113.5(6) . . ?
H88A C88 H88B 107.7 . . ?
C89 C88 H88A 108.9 . . ?
C89 C88 H88B 108.9 . . ?
O87 C88A H88C 111.8 . . ?
O87 C88A H88D 111.8 . . ?
O87 C88A C89A 99.7(7) . . ?
H88C C88A H88D 109.6 . . ?
C89A C88A H88C 111.8 . . ?
C89A C88A H88D 111.8 . . ?
O90 C89 C88 114.3(6) . . ?
O90 C89 H89A 108.7 . . ?
O90 C89 H89B 108.7 . . ?
C88 C89 H89A 108.7 . . ?
C88 C89 H89B 108.7 . . ?
H89A C89 H89B 107.6 . . ?
O90A C89A C88A 105.8(7) . . ?
O90A C89A H89C 110.6 . . ?
O90A C89A H89D 110.6 . . ?
C88A C89A H89C 110.6 . . ?
C88A C89A H89D 110.6 . . ?
H89C C89A H89D 108.7 . . ?
O90 C91 H91A 111.1 . . ?
O90 C91 H91B 111.1 . . ?
O90 C91 C92 103.1(6) . . ?
H91A C91 H91B 109.1 . . ?
C92 C91 H91A 111.1 . . ?
C92 C91 H91B 111.1 . . ?
O90A C91A H91C 111.5 . . ?
O90A C91A H91D 111.5 . . ?
O90A C91A C92A 101.2(7) . . ?
H91C C91A H91D 109.4 . . ?
C92A C91A H91C 111.5 . . ?
C92A C91A H91D 111.5 . . ?
O93 C92 C91 103.6(6) . . ?
O93 C92 H92A 111.0 . . ?
O93 C92 H92B 111.0 . . ?
C91 C92 H92A 111.0 . . ?
C91 C92 H92B 111.0 . . ?
H92A C92 H92B 109.0 . . ?
O93 C92A C91A 108.9(6) . . ?
O93 C92A H92C 109.9 . . ?
O93 C92A H92D 109.9 . . ?
C91A C92A H92C 109.9 . . ?
C91A C92A H92D 109.9 . . ?
H92C C92A H92D 108.3 . . ?
O93 C94 H94A 110.0 . . ?
O93 C94 H94B 110.0 . . ?
O93 C94 C95 108.3(2) . . ?
H94A C94 H94B 108.4 . . ?
C95 C94 H94A 110.0 . . ?
C95 C94 H94B 110.0 . . ?
O96 C95 C94 113.1(2) . . ?
O96 C95 H95A 109.0 . . ?
O96 C95 H95B 109.0 . . ?
C94 C95 H95A 109.0 . . ?
C94 C95 H95B 109.0 . . ?
H95A C95 H95B 107.8 . . ?
O96 C97 C98 125.4(2) . . ?
O96 C97 C102 114.9(2) . . ?
C98 C97 C102 119.7(3) . . ?
C97 C98 H98 119.7 . . ?
C99 C98 C97 120.6(3) . . ?
C99 C98 H98 119.7 . . ?
C98 C99 H99 120.1 . . ?
C100 C99 C98 119.8(3) . . ?
C100 C99 H99 120.1 . . ?
C99 C100 H100 119.4 . . ?
C99 C100 C101 121.1(3) . . ?
C101 C100 H100 119.4 . . ?
C100 C101 H101 120.1 . . ?
C102 C101 C100 119.8(3) . . ?
C102 C101 H101 120.1 . . ?
O71 C102 C97 114.9(2) . . ?
C101 C102 O71 126.0(3) . . ?
C101 C102 C97 119.0(3) . . ?

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 0.000 114.6 40.3 ?
2 0.047 0.234 0.799 35.2 0.0 ?
3 -0.047 0.766 0.201 35.2 0.0 ?
4 0.500 0.500 0.500 520.4 70.3 ?

_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 1.318
_oxdiff_exptl_absorpt_empirical_full_min 0.712
####################################################################### 
# 
# 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_0304abc17s
_database_code_depnum_ccdc_archive 'CCDC 1563162'
_audit_update_record             
;
2017-07-19 deposited with the CCDC.
2017-08-15 downloaded from the CCDC.
;

#====================================================================
# [(bipy)Rh(PPh3)(COD)][BArF4]
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT094_0304abc17s          
; 
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.52 Report
RESPONSE: 
The solution contains one large Fourier peak next in close proximity to Rh1 
(2.25 eA-3) that is attributed to Fourier truncation errors. If this peak 
is excluded the max/min residual density is 0.75/-0.50. 
;

_vrf_PLAT301_0304abc17s          
; 
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             2017-06-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C36 H35 N2 P Rh, C32 H12 B F24'
_chemical_formula_sum            'C68 H47 B F24 N2 P Rh'
_chemical_formula_weight         1492.76
_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'
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'
Rh Rh -1.1178 0.9187 '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                   12.7985(5)
_cell_length_b                   24.8791(9)
_cell_length_c                   19.8716(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.467(3)
_cell_angle_gamma                90
_cell_volume                     6241.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17660
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.7850
_cell_measurement_theta_min      3.6210
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
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    1.589
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             3000
_exptl_crystal_recrystallization_method 
'Crystals grown from CH2Cl2-hexane at 293 K'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            80881
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        27.103
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         3.224
_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   -110.00 -55.00   1.00   22.50    --  -23.31 178.00-150.00   55
  2  ω    -64.00 112.00   1.00   22.50    --   24.25   0.00 120.00  176
  3  ω    -20.00  65.00   1.00   22.50    --   24.25 -99.00  30.00   85
  4  ω    -48.00  52.00   1.00   22.50    --   24.25 -57.00  60.00  100
  5  ω     -4.00  48.00   1.00   22.50    --   24.25  57.00 -60.00   52
  6  ω     -4.00  97.00   1.00   22.50    --   24.25  57.00-180.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'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      0.0027454000
_diffrn_orient_matrix_UB_12      0.0282597000
_diffrn_orient_matrix_UB_13      -0.0039234000
_diffrn_orient_matrix_UB_21      0.0560487000
_diffrn_orient_matrix_UB_22      -0.0012581000
_diffrn_orient_matrix_UB_23      0.0080125000
_diffrn_orient_matrix_UB_31      0.0029621000
_diffrn_orient_matrix_UB_32      -0.0034720000
_diffrn_orient_matrix_UB_33      -0.0350774000
_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                11068
_reflns_number_total             13755
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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         2.253
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     912
_refine_ls_number_reflns         13755
_refine_ls_number_restraints     342
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0527P)²+7.5706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1164
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(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
 C223-F13 \\sim C223-F14 \\sim C223-F15 \\sim C223-F13A \\sim C223-F14A \\sim
C223-F15A
 with sigma of 0.01
 F13-F14 \\sim F14-F15 \\sim F15-F13 \\sim F13A-F14A \\sim F14A-F15A \\sim
F15A-F13A
 with sigma of 0.01
 C219-F13 \\sim C219-F14 \\sim C219-F15 \\sim C219-F13A \\sim C219-F14A \\sim
C219-F15A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F8 \\sim F9
\\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 F20 \\sim F21 \\sim F22 \\sim F23 \\sim F24: within 2A with
sigma of 0.007 and sigma for terminal atoms of 0.014
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(F13A) \\sim Ueq, Uanis(F14) \\sim Ueq,
Uanis(F14A) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F15A) \\sim Ueq, Uanis(F16)
\\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F19) \\sim Ueq,
Uanis(F20) \\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F23)
\\sim Ueq, Uanis(F24) \\sim Ueq: with sigma of 0.007 and sigma for terminal
atoms of 0.014
Uanis(F14) = Uanis(F14A)
Uanis(F13A) = Uanis(F13)
Uanis(F15A) = Uanis(F15)
4. Others
 Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(1)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(1)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(2)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C14(H14), C15(H15), C18(H18), C19(H19)
5.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C20(H20A,H20B), C21(H21A,H21B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41),
  C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49),
 C202(H202), C204(H204), C206(H206), C210(H210), C212(H212), C214(H214),
 C218(H218), C220(H220), C222(H222), C226(H226), C228(H228), C230(H230)
;
_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 0.79205(2) 0.37976(2) 0.19733(2) 0.02057(7) Uani 1 1 d . . . . .
P31 P 0.88999(6) 0.42523(3) 0.12619(3) 0.02051(15) Uani 1 1 d . . . . .
N2 N 0.73453(19) 0.45710(10) 0.23862(11) 0.0252(5) Uani 1 1 d . . . . .
N13 N 0.91212(19) 0.40352(9) 0.28161(11) 0.0242(5) Uani 1 1 d . . . . .
C3 C 0.6459(3) 0.48340(13) 0.21186(15) 0.0313(7) Uani 1 1 d . . . . .
H3 H 0.5997 0.4675 0.1750 0.038 Uiso 1 1 calc R . . . .
C4 C 0.6193(3) 0.53276(14) 0.23590(17) 0.0399(8) Uani 1 1 d . . . . .
H4 H 0.5561 0.5505 0.2158 0.048 Uiso 1 1 calc R . . . .
C5 C 0.6860(3) 0.55562(14) 0.28944(17) 0.0448(9) Uani 1 1 d . . . . .
H5 H 0.6695 0.5896 0.3069 0.054 Uiso 1 1 calc R . . . .
C6 C 0.7766(3) 0.52910(13) 0.31758(16) 0.0399(8) Uani 1 1 d . . . . .
H6 H 0.8234 0.5445 0.3546 0.048 Uiso 1 1 calc R . . . .
C7 C 0.7994(2) 0.47936(12) 0.29134(13) 0.0265(6) Uani 1 1 d . . . . .
C8 C 0.8949(2) 0.44778(11) 0.31795(13) 0.0264(6) Uani 1 1 d . . . . .
C9 C 0.9655(3) 0.46256(14) 0.37595(15) 0.0391(8) Uani 1 1 d . . . . .
H9 H 0.9511 0.4930 0.4018 0.047 Uiso 1 1 calc R . . . .
C10 C 1.0562(3) 0.43307(16) 0.39585(17) 0.0464(9) Uani 1 1 d . . . . .
H10 H 1.1052 0.4432 0.4350 0.056 Uiso 1 1 calc R . . . .
C11 C 1.0749(3) 0.38871(15) 0.35837(18) 0.0420(8) Uani 1 1 d . . . . .
H11 H 1.1372 0.3678 0.3708 0.050 Uiso 1 1 calc R . . . .
C12 C 1.0012(2) 0.37532(13) 0.30225(16) 0.0321(7) Uani 1 1 d . . . . .
H12 H 1.0140 0.3444 0.2767 0.039 Uiso 1 1 calc R . . . .
C14 C 0.7518(3) 0.32351(13) 0.11606(16) 0.0358(7) Uani 1 1 d . . . . .
H14 H 0.7825 0.3329 0.0744 0.043 Uiso 1 1 calc R . . . .
C15 C 0.6640(3) 0.35518(13) 0.12412(15) 0.0334(7) Uani 1 1 d . . . . .
H15 H 0.6429 0.3818 0.0866 0.040 Uiso 1 1 calc R . . . .
C16 C 0.5719(3) 0.33317(19) 0.1552(2) 0.0559(11) Uani 1 1 d . . . . .
H16A H 0.5081 0.3549 0.1385 0.067 Uiso 1 1 calc R . . . .
H16B H 0.5575 0.2959 0.1388 0.067 Uiso 1 1 calc R . . . .
C17 C 0.5889(3) 0.3330(2) 0.2305(2) 0.0695(13) Uani 1 1 d . . . . .
H17A H 0.5595 0.2991 0.2459 0.083 Uiso 1 1 calc R . . . .
H17B H 0.5481 0.3630 0.2460 0.083 Uiso 1 1 calc R . . . .
C18 C 0.7016(3) 0.33784(14) 0.26468(16) 0.0386(8) Uani 1 1 d . . . . .
H18 H 0.7105 0.3528 0.3120 0.046 Uiso 1 1 calc R . . . .
C19 C 0.7814(3) 0.30484(13) 0.25324(16) 0.0407(8) Uani 1 1 d . . . . .
H19 H 0.8386 0.3006 0.2937 0.049 Uiso 1 1 calc R . . . .
C20 C 0.7636(4) 0.25525(15) 0.2094(2) 0.0603(12) Uani 1 1 d . . . . .
H20A H 0.8189 0.2285 0.2264 0.072 Uiso 1 1 calc R . . . .
H20B H 0.6942 0.2395 0.2142 0.072 Uiso 1 1 calc R . . . .
C21 C 0.7655(4) 0.26511(14) 0.1358(2) 0.0550(10) Uani 1 1 d . . . . .
H21A H 0.7082 0.2440 0.1083 0.066 Uiso 1 1 calc R . . . .
H21B H 0.8338 0.2522 0.1246 0.066 Uiso 1 1 calc R . . . .
C32 C 0.8268(2) 0.43700(11) 0.03773(13) 0.0245(6) Uani 1 1 d . . . . .
C33 C 0.7283(2) 0.46173(12) 0.02452(14) 0.0292(6) Uani 1 1 d . . . . .
H33 H 0.6943 0.4722 0.0615 0.035 Uiso 1 1 calc R . . . .
C34 C 0.6790(3) 0.47138(13) -0.04173(16) 0.0367(7) Uani 1 1 d . . . . .
H34 H 0.6127 0.4894 -0.0501 0.044 Uiso 1 1 calc R . . . .
C35 C 0.7269(3) 0.45453(14) -0.09577(16) 0.0427(9) Uani 1 1 d . . . . .
H35 H 0.6933 0.4610 -0.1413 0.051 Uiso 1 1 calc R . . . .
C36 C 0.8223(3) 0.42861(15) -0.08380(16) 0.0440(9) Uani 1 1 d . . . . .
H36 H 0.8537 0.4165 -0.1211 0.053 Uiso 1 1 calc R . . . .
C37 C 0.8739(3) 0.41980(13) -0.01708(15) 0.0337(7) Uani 1 1 d . . . . .
H37 H 0.9407 0.4022 -0.0091 0.040 Uiso 1 1 calc R . . . .
C38 C 1.0147(2) 0.39220(11) 0.11820(14) 0.0259(6) Uani 1 1 d . . . . .
C39 C 1.0262(3) 0.33778(13) 0.13328(15) 0.0324(7) Uani 1 1 d . . . . .
H39 H 0.9695 0.3184 0.1473 0.039 Uiso 1 1 calc R . . . .
C40 C 1.1209(3) 0.31159(14) 0.12787(18) 0.0414(8) Uani 1 1 d . . . . .
H40 H 1.1280 0.2741 0.1367 0.050 Uiso 1 1 calc R . . . .
C41 C 1.2036(3) 0.34012(15) 0.10975(18) 0.0434(8) Uani 1 1 d . . . . .
H41 H 1.2691 0.3226 0.1082 0.052 Uiso 1 1 calc R . . . .
C42 C 1.1926(3) 0.39387(16) 0.09385(19) 0.0452(9) Uani 1 1 d . . . . .
H42 H 1.2499 0.4130 0.0803 0.054 Uiso 1 1 calc R . . . .
C43 C 1.0979(3) 0.42015(14) 0.09754(17) 0.0365(7) Uani 1 1 d . . . . .
H43 H 1.0901 0.4571 0.0860 0.044 Uiso 1 1 calc R . . . .
C44 C 0.9336(2) 0.49140(11) 0.15978(13) 0.0234(6) Uani 1 1 d . . . . .
C45 C 0.8717(3) 0.53729(12) 0.14359(15) 0.0303(6) Uani 1 1 d . . . . .
H45 H 0.8096 0.5352 0.1101 0.036 Uiso 1 1 calc R . . . .
C46 C 0.8998(3) 0.58564(13) 0.17573(17) 0.0390(8) Uani 1 1 d . . . . .
H46 H 0.8567 0.6165 0.1644 0.047 Uiso 1 1 calc R . . . .
C47 C 0.9899(3) 0.58937(13) 0.22409(16) 0.0414(8) Uani 1 1 d . . . . .
H47 H 1.0089 0.6227 0.2460 0.050 Uiso 1 1 calc R . . . .
C48 C 1.0521(3) 0.54482(14) 0.24055(16) 0.0372(8) Uani 1 1 d . . . . .
H48 H 1.1143 0.5475 0.2738 0.045 Uiso 1 1 calc R . . . .
C49 C 1.0244(3) 0.49565(12) 0.20877(14) 0.0292(6) Uani 1 1 d . . . . .
H49 H 1.0677 0.4650 0.2206 0.035 Uiso 1 1 calc R . . . .
F1 F 0.3430(2) 0.37759(8) 0.27162(9) 0.0600(7) Uani 1 1 d . U . . .
F2 F 0.4400(2) 0.44760(11) 0.28268(11) 0.0652(7) Uani 1 1 d . U . . .
F3 F 0.2746(2) 0.45631(10) 0.26771(10) 0.0602(6) Uani 1 1 d . U . . .
F4 F 0.38891(18) 0.52580(8) 0.57711(10) 0.0523(6) Uani 1 1 d . U . . .
F5 F 0.23171(17) 0.52951(9) 0.52382(12) 0.0559(6) Uani 1 1 d . U . . .
F6 F 0.3571(2) 0.56740(8) 0.48245(12) 0.0632(7) Uani 1 1 d . U . . .
F7 F -0.07858(15) 0.23048(10) 0.36922(11) 0.0562(6) Uani 1 1 d . U . . .
F8 F 0.0331(2) 0.17396(9) 0.41549(12) 0.0706(8) Uani 1 1 d . U . . .
F9 F 0.06950(17) 0.22389(10) 0.33623(10) 0.0561(6) Uani 1 1 d . U . . .
F10 F -0.1164(3) 0.3576(4) 0.5447(4) 0.070(2) Uani 0.598(14) 1 d D U P A 1
F10A F 0.0216(8) 0.3570(6) 0.6375(3) 0.085(3) Uani 0.402(14) 1 d D U P A 2
F11 F -0.0142(6) 0.3305(3) 0.6331(3) 0.0768(19) Uani 0.598(14) 1 d D U P A 1
F11A F -0.0129(9) 0.40998(19) 0.5543(7) 0.072(3) Uani 0.402(14) 1 d D U P A 2
F12 F 0.0148(5) 0.4051(2) 0.5886(5) 0.071(2) Uani 0.598(14) 1 d D U P A 1
F12A F -0.1145(4) 0.3437(4) 0.5622(6) 0.057(2) Uani 0.402(14) 1 d D U P A 2
F13 F 0.2650(2) 0.24609(13) 0.75163(11) 0.0649(9) Uani 0.909(3) 1 d D U P B 1
F13A F 0.3684(15) 0.3001(8) 0.8358(4) 0.0649(9) Uani 0.091(3) 1 d D U P B 2
F14 F 0.40928(19) 0.24595(10) 0.82034(11) 0.0485(7) Uani 0.909(3) 1 d D U P B 1
F14A F 0.2393(5) 0.2848(9) 0.7574(8) 0.0485(7) Uani 0.091(3) 1 d D U P B 2
F15 F 0.3124(2) 0.31456(10) 0.81528(12) 0.0566(7) Uani 0.909(3) 1 d D U P B 1
F15A F 0.3572(17) 0.2252(3) 0.7836(10) 0.0566(7) Uani 0.091(3) 1 d D U P B 2
F16 F 0.70171(15) 0.36499(8) 0.77428(9) 0.0387(4) Uani 1 1 d . U . . .
F17 F 0.62862(16) 0.43370(7) 0.72201(10) 0.0432(5) Uani 1 1 d . U . . .
F18 F 0.71261(15) 0.37783(9) 0.66918(10) 0.0444(5) Uani 1 1 d . U . . .
F19 F 0.77015(15) 0.22274(10) 0.46562(11) 0.0541(6) Uani 1 1 d . U . . .
F20 F 0.68761(16) 0.23623(9) 0.36512(9) 0.0473(5) Uani 1 1 d . U . . .
F21 F 0.71705(16) 0.30143(8) 0.43422(12) 0.0491(5) Uani 1 1 d . U . . .
F22 F 0.44710(19) 0.08938(8) 0.41755(12) 0.0565(6) Uani 1 1 d . U . . .
F23 F 0.44745(19) 0.09008(8) 0.52469(11) 0.0587(6) Uani 1 1 d . U . . .
F24 F 0.31074(15) 0.11508(8) 0.45664(12) 0.0456(5) Uani 1 1 d . U . . .
C201 C 0.36582(19) 0.37471(10) 0.48187(13) 0.0182(5) Uani 1 1 d . . . . .
C202 C 0.3654(2) 0.37683(11) 0.41099(13) 0.0206(5) Uani 1 1 d . . . . .
H202 H 0.3717 0.3443 0.3869 0.025 Uiso 1 1 calc R . . . .
C203 C 0.3562(2) 0.42495(12) 0.37533(13) 0.0236(6) Uani 1 1 d . . . . .
C204 C 0.3470(2) 0.47341(12) 0.40803(14) 0.0264(6) Uani 1 1 d . . . . .
H204 H 0.3404 0.5062 0.3833 0.032 Uiso 1 1 calc R . . . .
C205 C 0.3478(2) 0.47272(11) 0.47783(14) 0.0235(6) Uani 1 1 d . . . . .
C206 C 0.3575(2) 0.42423(11) 0.51358(13) 0.0208(5) Uani 1 1 d . . . . .
H206 H 0.3585 0.4249 0.5615 0.025 Uiso 1 1 calc R . . . .
C207 C 0.3537(3) 0.42548(13) 0.29974(15) 0.0351(7) Uani 1 1 d . . . . .
C208 C 0.3321(3) 0.52350(12) 0.51442(16) 0.0334(7) Uani 1 1 d . . . . .
C209 C 0.2294(2) 0.30530(10) 0.50723(12) 0.0177(5) Uani 1 1 d . . . . .
C210 C 0.1796(2) 0.27170(11) 0.45543(13) 0.0207(5) Uani 1 1 d . . . . .
H210 H 0.2217 0.2533 0.4277 0.025 Uiso 1 1 calc R . . . .
C211 C 0.0703(2) 0.26428(11) 0.44307(13) 0.0227(6) Uani 1 1 d . . . . .
C212 C 0.0046(2) 0.29126(12) 0.48010(14) 0.0265(6) Uani 1 1 d . . . . .
H212 H -0.0699 0.2860 0.4715 0.032 Uiso 1 1 calc R . . . .
C213 C 0.0515(2) 0.32641(11) 0.53031(14) 0.0257(6) Uani 1 1 d D . . . .
C214 C 0.1608(2) 0.33297(11) 0.54351(13) 0.0215(5) Uani 1 1 d . . . . .
H214 H 0.1903 0.3572 0.5785 0.026 Uiso 1 1 calc R . . . .
C215 C 0.0241(2) 0.22391(13) 0.39069(15) 0.0303(7) Uani 1 1 d . . . . .
C216 C -0.0151(2) 0.35652(13) 0.57184(17) 0.0436(9) Uani 1 1 d D . . . .
C217 C 0.4046(2) 0.32209(10) 0.60301(12) 0.0168(5) Uani 1 1 d . . . . .
C218 C 0.3571(2) 0.29816(10) 0.65393(12) 0.0197(5) Uani 1 1 d . . . . .
H218 H 0.2921 0.2795 0.6412 0.024 Uiso 1 1 calc R . . . .
C219 C 0.4016(2) 0.30062(11) 0.72273(13) 0.0221(5) Uani 1 1 d D . . . .
C220 C 0.4968(2) 0.32694(11) 0.74312(13) 0.0221(6) Uani 1 1 d . . . . .
H220 H 0.5271 0.3289 0.7900 0.026 Uiso 1 1 calc R . . . .
C221 C 0.5466(2) 0.35027(10) 0.69401(13) 0.0193(5) Uani 1 1 d . . . . .
C222 C 0.5010(2) 0.34802(10) 0.62531(12) 0.0191(5) Uani 1 1 d . . . . .
H222 H 0.5367 0.3647 0.5925 0.023 Uiso 1 1 calc R . . . .
C223 C 0.3452(2) 0.27721(12) 0.77587(14) 0.0323(7) Uani 1 1 d D . . . .
C224 C 0.6470(2) 0.38075(12) 0.71479(14) 0.0270(6) Uani 1 1 d . . . . .
C225 C 0.4268(2) 0.26934(10) 0.49352(12) 0.0170(5) Uani 1 1 d . . . . .
C226 C 0.3963(2) 0.21532(10) 0.49285(12) 0.0182(5) Uani 1 1 d . . . . .
H226 H 0.3318 0.2063 0.5078 0.022 Uiso 1 1 calc R . . . .
C227 C 0.4568(2) 0.17424(11) 0.47112(13) 0.0206(5) Uani 1 1 d . . . . .
C228 C 0.5534(2) 0.18533(11) 0.45170(13) 0.0210(5) Uani 1 1 d . . . . .
H228 H 0.5956 0.1574 0.4375 0.025 Uiso 1 1 calc R . . . .
C229 C 0.5869(2) 0.23819(11) 0.45343(12) 0.0206(5) Uani 1 1 d . . . . .
C230 C 0.5246(2) 0.27942(11) 0.47327(12) 0.0183(5) Uani 1 1 d . . . . .
H230 H 0.5494 0.3154 0.4730 0.022 Uiso 1 1 calc R . . . .
C231 C 0.4158(2) 0.11777(12) 0.46754(15) 0.0285(6) Uani 1 1 d . . . . .
C232 C 0.6893(2) 0.24979(12) 0.42992(14) 0.0259(6) Uani 1 1 d . . . . .
B200 B 0.3574(2) 0.31718(12) 0.52115(14) 0.0164(5) 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 P31 2.3306(7) . ?
Rh1 N2 2.262(2) . ?
Rh1 N13 2.161(2) . ?
Rh1 C14 2.135(3) . ?
Rh1 C15 2.096(3) . ?
Rh1 C18 2.174(3) . ?
Rh1 C19 2.186(3) . ?
P31 C32 1.834(3) . ?
P31 C38 1.825(3) . ?
P31 C44 1.829(3) . ?
N2 C3 1.342(4) . ?
N2 C7 1.344(4) . ?
N13 C8 1.355(4) . ?
N13 C12 1.344(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.371(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(4) . ?
C7 C8 1.476(4) . ?
C8 C9 1.392(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.374(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(5) . ?
C12 H12 0.9500 . ?
C14 H14 1.0000 . ?
C14 C15 1.403(5) . ?
C14 C21 1.508(5) . ?
C15 H15 1.0000 . ?
C15 C16 1.520(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.476(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.495(6) . ?
C18 H18 1.0000 . ?
C18 C19 1.358(5) . ?
C19 H19 1.0000 . ?
C19 C20 1.506(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.487(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C32 C33 1.389(4) . ?
C32 C37 1.396(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.366(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.398(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.389(4) . ?
C38 C43 1.389(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.396(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.371(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.376(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.396(4) . ?
C44 C49 1.392(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.382(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.377(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.372(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.395(4) . ?
C49 H49 0.9500 . ?
F1 C207 1.314(4) . ?
F2 C207 1.327(4) . ?
F3 C207 1.344(4) . ?
F4 C208 1.337(4) . ?
F5 C208 1.336(4) . ?
F6 C208 1.329(4) . ?
F7 C215 1.324(4) . ?
F8 C215 1.335(4) . ?
F9 C215 1.310(4) . ?
F10 C216 1.319(4) . ?
F10A C216 1.312(5) . ?
F11 C216 1.377(5) . ?
F11A C216 1.376(6) . ?
F12 C216 1.295(4) . ?
F12A C216 1.295(5) . ?
F13 C223 1.313(3) . ?
F13A C223 1.310(6) . ?
F14 C223 1.349(3) . ?
F14A C223 1.358(6) . ?
F15 C223 1.327(3) . ?
F15A C223 1.310(6) . ?
F16 C224 1.330(3) . ?
F17 C224 1.350(3) . ?
F18 C224 1.335(4) . ?
F19 C232 1.336(3) . ?
F20 C232 1.328(3) . ?
F21 C232 1.332(3) . ?
F22 C231 1.333(4) . ?
F23 C231 1.333(4) . ?
F24 C231 1.328(3) . ?
C201 C202 1.409(4) . ?
C201 C206 1.396(4) . ?
C201 B200 1.642(4) . ?
C202 H202 0.9500 . ?
C202 C203 1.386(4) . ?
C203 C204 1.384(4) . ?
C203 C207 1.497(4) . ?
C204 H204 0.9500 . ?
C204 C205 1.386(4) . ?
C205 C206 1.395(4) . ?
C205 C208 1.488(4) . ?
C206 H206 0.9500 . ?
C209 C210 1.396(3) . ?
C209 C214 1.405(4) . ?
C209 B200 1.642(4) . ?
C210 H210 0.9500 . ?
C210 C211 1.392(4) . ?
C211 C212 1.379(4) . ?
C211 C215 1.496(4) . ?
C212 H212 0.9500 . ?
C212 C213 1.387(4) . ?
C213 C214 1.389(4) . ?
C213 C216 1.484(4) . ?
C214 H214 0.9500 . ?
C217 C218 1.397(4) . ?
C217 C222 1.398(4) . ?
C217 B200 1.644(4) . ?
C218 H218 0.9500 . ?
C218 C219 1.393(3) . ?
C219 C220 1.383(4) . ?
C219 C223 1.492(4) . ?
C220 H220 0.9500 . ?
C220 C221 1.379(4) . ?
C221 C222 1.395(3) . ?
C221 C224 1.491(4) . ?
C222 H222 0.9500 . ?
C225 C226 1.399(4) . ?
C225 C230 1.400(4) . ?
C225 B200 1.633(4) . ?
C226 H226 0.9500 . ?
C226 C227 1.393(4) . ?
C227 C228 1.382(4) . ?
C227 C231 1.497(4) . ?
C228 H228 0.9500 . ?
C228 C229 1.382(4) . ?
C229 C230 1.395(4) . ?
C229 C232 1.490(4) . ?
C230 H230 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
N2 Rh1 P31 92.68(6) . . ?
N13 Rh1 P31 87.28(6) . . ?
N13 Rh1 N2 73.66(9) . . ?
N13 Rh1 C18 92.11(11) . . ?
N13 Rh1 C19 86.29(11) . . ?
C14 Rh1 P31 86.92(9) . . ?
C14 Rh1 N2 141.22(12) . . ?
C14 Rh1 N13 144.88(12) . . ?
C14 Rh1 C18 93.69(13) . . ?
C14 Rh1 C19 78.35(13) . . ?
C15 Rh1 P31 99.07(9) . . ?
C15 Rh1 N2 103.66(11) . . ?
C15 Rh1 N13 173.27(11) . . ?
C15 Rh1 C14 38.71(13) . . ?
C15 Rh1 C18 81.53(12) . . ?
C15 Rh1 C19 89.82(12) . . ?
C18 Rh1 P31 179.36(9) . . ?
C18 Rh1 N2 86.95(11) . . ?
C18 Rh1 C19 36.30(14) . . ?
C19 Rh1 P31 143.80(11) . . ?
C19 Rh1 N2 119.33(12) . . ?
C32 P31 Rh1 117.56(10) . . ?
C38 P31 Rh1 113.55(10) . . ?
C38 P31 C32 104.03(13) . . ?
C38 P31 C44 102.61(13) . . ?
C44 P31 Rh1 112.20(9) . . ?
C44 P31 C32 105.42(12) . . ?
C3 N2 Rh1 125.1(2) . . ?
C3 N2 C7 118.8(3) . . ?
C7 N2 Rh1 115.92(19) . . ?
C8 N13 Rh1 118.56(19) . . ?
C12 N13 Rh1 123.6(2) . . ?
C12 N13 C8 117.8(3) . . ?
N2 C3 H3 118.7 . . ?
N2 C3 C4 122.5(3) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.5(3) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.4(3) . . ?
C7 C6 H6 120.3 . . ?
N2 C7 C6 121.2(3) . . ?
N2 C7 C8 115.4(2) . . ?
C6 C7 C8 123.4(3) . . ?
N13 C8 C7 116.1(2) . . ?
N13 C8 C9 121.0(3) . . ?
C9 C8 C7 122.9(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.1(3) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 120.8 . . ?
C10 C11 C12 118.4(3) . . ?
C12 C11 H11 120.8 . . ?
N13 C12 C11 123.7(3) . . ?
N13 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
Rh1 C14 H14 113.2 . . ?
C15 C14 Rh1 69.12(17) . . ?
C15 C14 H14 113.2 . . ?
C15 C14 C21 124.9(3) . . ?
C21 C14 Rh1 115.6(2) . . ?
C21 C14 H14 113.2 . . ?
Rh1 C15 H15 114.2 . . ?
C14 C15 Rh1 72.17(17) . . ?
C14 C15 H15 114.2 . . ?
C14 C15 C16 122.2(3) . . ?
C16 C15 Rh1 113.1(2) . . ?
C16 C15 H15 114.2 . . ?
C15 C16 H16A 108.6 . . ?
C15 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
C17 C16 C15 114.8(3) . . ?
C17 C16 H16A 108.6 . . ?
C17 C16 H16B 108.6 . . ?
C16 C17 H17A 108.4 . . ?
C16 C17 H17B 108.4 . . ?
C16 C17 C18 115.5(3) . . ?
H17A C17 H17B 107.5 . . ?
C18 C17 H17A 108.4 . . ?
C18 C17 H17B 108.4 . . ?
Rh1 C18 H18 114.2 . . ?
C17 C18 Rh1 109.3(2) . . ?
C17 C18 H18 114.2 . . ?
C19 C18 Rh1 72.31(19) . . ?
C19 C18 C17 124.8(4) . . ?
C19 C18 H18 114.2 . . ?
Rh1 C19 H19 113.6 . . ?
C18 C19 Rh1 71.40(18) . . ?
C18 C19 H19 113.6 . . ?
C18 C19 C20 123.1(4) . . ?
C20 C19 Rh1 114.9(2) . . ?
C20 C19 H19 113.6 . . ?
C19 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C21 C20 C19 114.1(3) . . ?
C21 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C14 C21 H21A 108.9 . . ?
C14 C21 H21B 108.9 . . ?
C20 C21 C14 113.2(3) . . ?
C20 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C33 C32 P31 119.7(2) . . ?
C33 C32 C37 118.9(3) . . ?
C37 C32 P31 121.3(2) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.0(3) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.6(3) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.3(3) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.6(3) . . ?
C37 C36 H36 119.7 . . ?
C32 C37 C36 119.6(3) . . ?
C32 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C39 C38 P31 118.9(2) . . ?
C43 C38 P31 121.6(2) . . ?
C43 C38 C39 119.5(3) . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0(3) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.7(3) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.7(3) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.1(3) . . ?
C43 C42 H42 119.9 . . ?
C38 C43 C42 119.8(3) . . ?
C38 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C45 C44 P31 121.6(2) . . ?
C49 C44 P31 119.5(2) . . ?
C49 C44 C45 118.4(3) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.7(3) . . ?
C46 C45 H45 119.6 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.4(3) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.9(3) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.4(3) . . ?
C49 C48 H48 119.8 . . ?
C44 C49 C48 120.2(3) . . ?
C44 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C202 C201 B200 121.2(2) . . ?
C206 C201 C202 115.5(2) . . ?
C206 C201 B200 122.6(2) . . ?
C201 C202 H202 119.0 . . ?
C203 C202 C201 122.0(3) . . ?
C203 C202 H202 119.0 . . ?
C202 C203 C207 120.4(3) . . ?
C204 C203 C202 121.3(2) . . ?
C204 C203 C207 118.3(3) . . ?
C203 C204 H204 120.9 . . ?
C203 C204 C205 118.2(3) . . ?
C205 C204 H204 120.9 . . ?
C204 C205 C206 120.4(3) . . ?
C204 C205 C208 120.0(3) . . ?
C206 C205 C208 119.6(3) . . ?
C201 C206 H206 118.6 . . ?
C205 C206 C201 122.7(2) . . ?
C205 C206 H206 118.6 . . ?
F1 C207 F2 107.5(3) . . ?
F1 C207 F3 107.4(3) . . ?
F1 C207 C203 113.7(3) . . ?
F2 C207 F3 103.6(3) . . ?
F2 C207 C203 112.3(3) . . ?
F3 C207 C203 111.7(3) . . ?
F4 C208 C205 113.3(3) . . ?
F5 C208 F4 104.7(3) . . ?
F5 C208 C205 112.0(3) . . ?
F6 C208 F4 105.8(3) . . ?
F6 C208 F5 106.7(3) . . ?
F6 C208 C205 113.7(3) . . ?
C210 C209 C214 115.0(2) . . ?
C210 C209 B200 123.7(2) . . ?
C214 C209 B200 121.0(2) . . ?
C209 C210 H210 118.9 . . ?
C211 C210 C209 122.2(2) . . ?
C211 C210 H210 118.9 . . ?
C210 C211 C215 118.8(2) . . ?
C212 C211 C210 121.6(2) . . ?
C212 C211 C215 119.5(2) . . ?
C211 C212 H212 121.3 . . ?
C211 C212 C213 117.5(3) . . ?
C213 C212 H212 121.3 . . ?
C212 C213 C214 120.9(3) . . ?
C212 C213 C216 119.9(2) . . ?
C214 C213 C216 119.3(2) . . ?
C209 C214 H214 118.6 . . ?
C213 C214 C209 122.7(2) . . ?
C213 C214 H214 118.6 . . ?
F7 C215 F8 104.8(3) . . ?
F7 C215 C211 113.5(3) . . ?
F8 C215 C211 111.6(2) . . ?
F9 C215 F7 106.6(2) . . ?
F9 C215 F8 106.4(3) . . ?
F9 C215 C211 113.4(3) . . ?
F10 C216 F11 103.7(4) . . ?
F10 C216 C213 113.5(4) . . ?
F10A C216 F11A 102.9(4) . . ?
F10A C216 C213 114.4(4) . . ?
F11 C216 C213 109.4(3) . . ?
F11A C216 C213 108.0(4) . . ?
F12 C216 F10 108.4(4) . . ?
F12 C216 F11 104.6(4) . . ?
F12 C216 C213 116.2(3) . . ?
F12A C216 F10A 109.4(5) . . ?
F12A C216 F11A 105.2(5) . . ?
F12A C216 C213 115.7(4) . . ?
C218 C217 C222 115.7(2) . . ?
C218 C217 B200 123.5(2) . . ?
C222 C217 B200 120.6(2) . . ?
C217 C218 H218 118.8 . . ?
C219 C218 C217 122.4(2) . . ?
C219 C218 H218 118.8 . . ?
C218 C219 C223 120.6(2) . . ?
C220 C219 C218 120.4(2) . . ?
C220 C219 C223 118.9(2) . . ?
C219 C220 H220 120.7 . . ?
C221 C220 C219 118.6(2) . . ?
C221 C220 H220 120.7 . . ?
C220 C221 C222 120.6(2) . . ?
C220 C221 C224 119.7(2) . . ?
C222 C221 C224 119.6(2) . . ?
C217 C222 H222 118.9 . . ?
C221 C222 C217 122.3(2) . . ?
C221 C222 H222 118.9 . . ?
F13 C223 F14 104.8(3) . . ?
F13 C223 F15 109.0(3) . . ?
F13 C223 C219 114.3(2) . . ?
F13A C223 F14A 104.6(6) . . ?
F13A C223 F15A 108.5(6) . . ?
F13A C223 C219 114.2(6) . . ?
F14 C223 C219 112.0(2) . . ?
F14A C223 C219 109.4(5) . . ?
F15 C223 F14 103.6(2) . . ?
F15 C223 C219 112.4(2) . . ?
F15A C223 F14A 105.2(6) . . ?
F15A C223 C219 114.1(5) . . ?
F16 C224 F17 105.6(2) . . ?
F16 C224 F18 106.8(2) . . ?
F16 C224 C221 113.6(2) . . ?
F17 C224 C221 111.6(2) . . ?
F18 C224 F17 105.4(2) . . ?
F18 C224 C221 113.2(2) . . ?
C226 C225 C230 115.5(2) . . ?
C226 C225 B200 122.5(2) . . ?
C230 C225 B200 121.9(2) . . ?
C225 C226 H226 118.7 . . ?
C227 C226 C225 122.7(2) . . ?
C227 C226 H226 118.7 . . ?
C226 C227 C231 119.7(2) . . ?
C228 C227 C226 120.6(2) . . ?
C228 C227 C231 119.8(2) . . ?
C227 C228 H228 120.9 . . ?
C229 C228 C227 118.1(2) . . ?
C229 C228 H228 120.9 . . ?
C228 C229 C230 121.1(2) . . ?
C228 C229 C232 117.5(2) . . ?
C230 C229 C232 121.3(2) . . ?
C225 C230 H230 119.0 . . ?
C229 C230 C225 122.0(2) . . ?
C229 C230 H230 119.0 . . ?
F22 C231 F23 106.0(3) . . ?
F22 C231 C227 112.8(3) . . ?
F23 C231 C227 112.9(2) . . ?
F24 C231 F22 105.8(2) . . ?
F24 C231 F23 105.7(3) . . ?
F24 C231 C227 113.1(2) . . ?
F19 C232 C229 112.3(2) . . ?
F20 C232 F19 105.9(2) . . ?
F20 C232 F21 105.6(2) . . ?
F20 C232 C229 112.3(2) . . ?
F21 C232 F19 106.1(2) . . ?
F21 C232 C229 113.9(2) . . ?
C201 B200 C217 111.3(2) . . ?
C209 B200 C201 102.6(2) . . ?
C209 B200 C217 112.0(2) . . ?
C225 B200 C201 113.2(2) . . ?
C225 B200 C209 113.2(2) . . ?
C225 B200 C217 104.8(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 1.998
_oxdiff_exptl_absorpt_empirical_full_min 0.612
