# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_20170228xuejie4
_database_code_depnum_ccdc_archive 'CCDC 1916919'
loop_
_audit_author_name
_audit_author_address
'Jie Xue'
;Tsinghua University
China
;
_audit_update_record             
;
2019-05-18 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;
_audit_creation_date             2019-05-12
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            Ir(FOtbpa)3
_chemical_name_systematic        
'tris(1-(2,5-bis(trifluoromethyl)phenoxy)-4-(thiophen-2-yl)benzo[g]phthalazine) Ir (III)'
_chemical_formula_moiety         '2(C72 H33 F18 Ir N6 O3 S3)'
_chemical_formula_sum            'C144 H66 F36 Ir2 N12 O6 S6'
_chemical_formula_weight         3320.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   16.1266(3)
_cell_length_b                   19.1430(4)
_cell_length_c                   21.1707(6)
_cell_angle_alpha                97.895(2)
_cell_angle_beta                 95.255(2)
_cell_angle_gamma                90.303(2)
_cell_volume                     6445.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20597
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      71.2850
_cell_measurement_theta_min      4.1730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.878
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49712
_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            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3272
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46469
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.478
_diffrn_reflns_theta_min         3.575
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.972
_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  30.00   1.00    1.00    --  -40.81  57.00  30.00   96
  2  ω    -65.00  32.00   1.00    1.00    --  -40.81  38.00-180.00   97
  3  ω     58.00  88.00   1.00    1.00    --   40.81-125.00-180.00   30
  4  ω     58.00 109.00   1.00    1.00    --  100.91 -95.00 -60.00   51
  5  ω     30.00 115.00   1.00    1.00    --  100.91 -45.00   0.00   85
  6  ω     60.00 118.00   1.00    1.00    --  100.91 -45.00  90.00   58
  7  ω    116.00 173.00   1.00    1.00    --  100.91  61.00 150.00   57
  8  ω    113.00 160.00   1.00    1.00    --  100.91 125.00  90.00   47
  9  ω     32.00 127.00   1.00    1.00    --  100.91 -45.00-180.00   95
 10  ω     31.00 114.00   1.00    1.00    --  100.91 -77.00   0.00   83
 11  ω     33.00 121.00   1.00    1.00    --  100.91-125.00-180.00   88
 12  ω     19.00 106.00   1.00    1.00    --  100.91 -95.00-150.00   87
 13  ω     15.00 168.00   1.00    1.00    --  100.91   0.00 -30.00  153
 14  ω   -111.00 -16.00   1.00    1.00    --  -40.81 -57.00-120.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  '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      0.0786626000
_diffrn_orient_matrix_UB_12      0.0469919000
_diffrn_orient_matrix_UB_13      0.0039444000
_diffrn_orient_matrix_UB_21      -0.0193842000
_diffrn_orient_matrix_UB_22      0.0362978000
_diffrn_orient_matrix_UB_23      0.0664395000
_diffrn_orient_matrix_UB_31      0.0514053000
_diffrn_orient_matrix_UB_32      -0.0554741000
_diffrn_orient_matrix_UB_33      0.0318533000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20821
_reflns_number_total             24418
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         6.515
_refine_diff_density_min         -2.010
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1909
_refine_ls_number_reflns         24418
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0613
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0868P)²+23.5497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.1654
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C05K, C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F05V, C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F05U, C05M
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
C11 \\sim C05K: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C11 \\sim F05V: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(F05S) \\sim Ueq, Uanis(F05V) \\sim Ueq, Uanis(F05N) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C05K) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: F0(0.5) F1(0.5) F2(0.5) F3(0.5) F05T(0.5) F05U(0.5) F4(0.5)
 F5(0.5) F6(0.5) F7(0.5) F8(0.5) F9(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C01Q(H01Q), C01U(H01U), C01Y(H01Y), C028(H028), C029(H029), C02F(H02F),
 C02G(H02G), C02J(H02J), C02M(H02M), C02Q(H02Q), C02R(H02R), C02S(H02S),
 C02T(H02T), C02V(H02V), C02Y(H02Y), C031(H031), C032(H032), C033(H033),
 C034(H034), C038(H038), C03A(H03A), C03B(H03B), C03E(H03E), C03F(H03F),
 C03G(H03G), C03I(H03I), C03J(H03J), C03O(H03O), C03S(H03S), C03T(H03T),
 C03U(H03U), C03V(H03V), C03Y(H03Y), C03Z(H03Z), C041(H041), C042(H042),
 C043(H043), C044(H044), C045(H045), C046(H046), C04B(H04B), C04C(H04C),
 C04D(H04D), C04E(H04E), C04F(H04F), C04H(H04H), C04J(H04J), C04K(H04K),
 C04M(H04M), C04P(H04P), C04Q(H04Q), C04R(H04R), C04S(H04S), C04U(H04U),
 C04V(H04V), C04W(H04W), C04Y(H04Y), C04Z(H04Z), C050(H050), C053(H053),
 C056(H056), C057(H057), C058(H058), C05A(H05A), C05C(H05C), C05G(H05G)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Ir01 Ir 0.86157(2) 0.46098(2) 0.85280(2) 0.02170(8) Uani 1 1 d . . . . .
Ir02 Ir 0.36315(2) 0.99454(2) 0.84725(2) 0.02183(8) Uani 1 1 d . . . . .
S003 S 0.86263(11) 0.25664(9) 0.93409(8) 0.0351(3) Uani 1 1 d . . . . .
S004 S 0.35735(11) 1.22322(8) 0.93006(8) 0.0349(3) Uani 1 1 d . . . . .
S005 S 0.25961(11) 0.84998(9) 0.97116(8) 0.0376(4) Uani 1 1 d . . . . .
S006 S 0.76053(11) 0.64756(9) 0.97232(9) 0.0387(4) Uani 1 1 d . . . . .
S007 S 0.62403(10) 0.93121(9) 0.81431(9) 0.0391(4) Uani 1 1 d . . . . .
S008 S 1.12333(10) 0.50984(10) 0.81580(9) 0.0389(4) Uani 1 1 d . . . . .
O009 O 0.2596(3) 0.7596(2) 0.6973(2) 0.0344(10) Uani 1 1 d . . . . .
O00A O 0.7585(3) 0.6454(3) 0.6984(2) 0.0354(10) Uani 1 1 d . . . . .
N00B N 0.3669(3) 1.0695(3) 0.7845(2) 0.0256(10) Uani 1 1 d . . . . .
O00C O 0.5559(3) 0.3490(3) 0.8186(2) 0.0393(11) Uani 1 1 d . . . . .
F00D F 0.8252(3) 0.7234(3) 0.8153(3) 0.0660(15) Uani 1 1 d . . . . .
N00E N 0.7309(3) 0.4652(2) 0.8564(2) 0.0221(10) Uani 1 1 d . . . . .
O00F O 0.9042(3) 0.3138(2) 0.6282(2) 0.0400(11) Uani 1 1 d . . . . .
N00G N 0.2320(3) 0.9898(3) 0.8481(2) 0.0246(10) Uani 1 1 d . . . . .
F00H F 0.2576(3) 0.6328(3) 0.7646(3) 0.0636(13) Uani 1 1 d . . . . .
N00I N 0.8635(3) 0.3674(3) 0.7892(2) 0.0250(10) Uani 1 1 d . . . . .
N00J N 0.8773(3) 0.5282(3) 0.7847(2) 0.0246(10) Uani 1 1 d . . . . .
F00K F 0.3204(3) 0.7247(3) 0.8192(3) 0.0668(15) Uani 1 1 d . . . . .
F00L F 1.0632(3) 0.3778(3) 0.6793(2) 0.0656(14) Uani 1 1 d . . . . .
F00M F 0.7616(3) 0.7967(3) 0.7602(3) 0.0690(14) Uani 1 1 d . . . . .
O00N O 0.0542(3) 1.0810(3) 0.7931(3) 0.0607(18) Uani 1 1 d . . . . .
N00O N 0.3779(3) 0.9061(3) 0.7791(2) 0.0239(10) Uani 1 1 d . . . . .
N00P N 0.1823(3) 1.0328(3) 0.8136(3) 0.0312(12) Uani 1 1 d . . . . .
F00Q F 0.6503(4) 0.1514(3) 0.8401(3) 0.0751(16) Uani 1 1 d . . . . .
C00R C 0.8635(3) 0.3866(4) 0.9112(3) 0.0269(13) Uani 1 1 d . . . . .
C00S C 0.3630(4) 1.0858(3) 0.9064(3) 0.0242(12) Uani 1 1 d . . . . .
N00T N 0.3822(4) 1.0477(3) 0.7215(2) 0.0312(12) Uani 1 1 d . . . . .
N00U N 0.3111(3) 0.8629(3) 0.7550(2) 0.0272(11) Uani 1 1 d . . . . .
F00V F 0.6611(3) 0.2577(3) 0.8831(2) 0.0679(15) Uani 1 1 d . . . . .
F00W F 0.5205(4) 0.2603(3) 0.5531(2) 0.0686(15) Uani 1 1 d . . . . .
F00X F 1.0712(3) 0.3254(3) 0.5835(2) 0.0689(15) Uani 1 1 d . . . . .
O00Y O 0.4104(4) 1.0750(3) 0.6244(2) 0.0503(14) Uani 1 1 d . . . . .
F00Z F 0.1532(4) 1.1904(4) 0.8734(3) 0.0826(19) Uani 1 1 d . . . . .
N010 N 0.8765(3) 0.3700(3) 0.7256(2) 0.0277(11) Uani 1 1 d . . . . .
F011 F 0.7385(4) 0.7958(3) 0.8579(3) 0.0739(16) Uani 1 1 d . . . . .
F012 F 0.2293(4) 0.6680(3) 0.8610(3) 0.0788(18) Uani 1 1 d . . . . .
N013 N 0.8097(3) 0.5633(3) 0.7590(2) 0.0270(11) Uani 1 1 d . . . . .
N014 N 0.6811(3) 0.4085(3) 0.8282(2) 0.0289(11) Uani 1 1 d . . . . .
F015 F 0.5561(5) 0.3677(3) 0.5896(3) 0.090(2) Uani 1 1 d . . . . .
F016 F 0.5403(3) 0.2086(4) 0.8616(3) 0.0753(17) Uani 1 1 d . . . . .
F017 F 0.5758(4) 1.0542(3) 0.5769(3) 0.0763(17) Uani 1 1 d . . . . .
C018 C 0.9852(4) 0.4671(3) 0.8544(3) 0.0264(12) Uani 1 1 d . . . . .
F019 F 0.5729(4) 1.0277(3) 0.6709(3) 0.0809(18) Uani 1 1 d . . . . .
F01A F 1.1162(3) 0.4321(4) 0.6099(3) 0.0791(17) Uani 1 1 d . . . . .
C01B C 0.4867(4) 0.9877(3) 0.8511(3) 0.0253(12) Uani 1 1 d . . . . .
C01C C 0.8567(4) 0.3063(3) 0.8124(3) 0.0245(12) Uani 1 1 d . . . . .
C01D C 0.3597(4) 1.1372(3) 0.8080(3) 0.0285(13) Uani 1 1 d . . . . .
C01E C 0.8488(3) 0.5495(3) 0.9156(3) 0.0238(12) Uani 1 1 d . . . . .
C01F C 1.0152(3) 0.5051(3) 0.8101(3) 0.0270(12) Uani 1 1 d . . . . .
C01G C 0.6882(4) 0.6481(3) 0.7321(3) 0.0317(14) Uani 1 1 d . . . . .
C01H C 0.3244(4) 0.8066(3) 0.7168(3) 0.0258(12) Uani 1 1 d . . . . .
C01I C 0.8573(4) 0.3183(3) 0.8809(3) 0.0277(13) Uani 1 1 d . . . . .
C01J C 0.3568(4) 1.1452(3) 0.8769(3) 0.0267(12) Uani 1 1 d . . . . .
C01K C 0.9013(4) 0.6175(3) 0.6947(3) 0.0280(13) Uani 1 1 d . . . . .
F01L F 0.6474(4) 0.2930(4) 0.5585(3) 0.0821(18) Uani 1 1 d . . . . .
C01M C 0.9545(4) 0.5397(3) 0.7702(3) 0.0248(12) Uani 1 1 d . . . . .
C01N C 0.5163(4) 0.9373(3) 0.8056(3) 0.0277(13) Uani 1 1 d . . . . .
C01O C 0.8730(4) 0.2419(3) 0.7060(3) 0.0291(13) Uani 1 1 d . . . . .
C01P C 0.8240(4) 0.6062(3) 0.7197(3) 0.0275(13) Uani 1 1 d . . . . .
C01Q C 0.3694(4) 1.1051(4) 0.9749(3) 0.0308(13) Uani 1 1 d . . . . .
H01Q H 0.375272 1.072308 1.003466 0.037 Uiso 1 1 calc R . . . .
C01R C 0.4026(4) 0.7872(3) 0.6920(3) 0.0276(13) Uani 1 1 d . . . . .
C01S C 0.3492(4) 0.9277(3) 0.9111(3) 0.0263(12) Uani 1 1 d . . . . .
C01T C 0.1878(4) 0.7701(3) 0.7299(3) 0.0334(14) Uani 1 1 d . . . . .
C01U C 0.9987(5) 0.7039(4) 0.5716(3) 0.0412(17) Uani 1 1 d . . . . .
H01U H 0.954134 0.728657 0.555101 0.049 Uiso 1 1 calc R . . . .
C01V C 0.8842(4) 0.3114(3) 0.6896(3) 0.0291(13) Uani 1 1 d . . . . .
C01W C 0.5821(4) 0.3047(3) 0.7662(3) 0.0329(14) Uani 1 1 d . . . . .
C01X C 0.6139(4) 0.5233(3) 0.9042(3) 0.0274(12) Uani 1 1 d . . . . .
C01Y C 0.4045(4) 0.8856(3) 0.9448(3) 0.0321(14) Uani 1 1 d . . . . .
H01Y H 0.461961 0.887898 0.943985 0.039 Uiso 1 1 calc R . . . .
C01Z C 0.4557(4) 0.8912(3) 0.7653(3) 0.0254(12) Uani 1 1 d . . . . .
C020 C 0.2674(4) 0.9126(3) 0.9205(3) 0.0282(13) Uani 1 1 d . . . . .
C021 C 0.7012(4) 0.5198(3) 0.8940(3) 0.0250(12) Uani 1 1 d . . . . .
C022 C 0.2018(4) 0.9495(3) 0.8874(3) 0.0277(13) Uani 1 1 d . . . . .
C023 C 0.3336(4) 1.3093(3) 0.7403(3) 0.0344(15) Uani 1 1 d . . . . .
C024 C 0.5642(4) 0.4621(3) 0.8793(3) 0.0301(13) Uani 1 1 d . . . . .
C025 C 0.1058(4) 1.0364(4) 0.8236(4) 0.0379(16) Uani 1 1 d . . . . .
C026 C 0.7668(4) 0.5669(3) 0.9240(3) 0.0278(13) Uani 1 1 d . . . . .
C027 C 0.4427(4) 0.5166(4) 0.9230(3) 0.0380(16) Uani 1 1 d . . . . .
C028 C 0.3376(4) 1.2613(3) 0.7848(3) 0.0349(14) Uani 1 1 d . . . . .
H028 H 0.326563 1.276463 0.826828 0.042 Uiso 1 1 calc R . . . .
C029 C 0.5535(4) 1.0228(3) 0.8914(3) 0.0313(13) Uani 1 1 d . . . . .
H029 H 0.546074 1.059148 0.924262 0.038 Uiso 1 1 calc R . . . .
C02A C 0.8555(4) 0.2396(3) 0.7704(3) 0.0270(12) Uani 1 1 d . . . . .
F02B F 0.0353(4) 1.2336(5) 0.8504(3) 0.116(3) Uani 1 1 d . . . . .
C02C C 0.3580(4) 1.1910(3) 0.7667(3) 0.0258(12) Uani 1 1 d . . . . .
C02D C 0.6051(4) 0.4073(3) 0.8423(3) 0.0306(13) Uani 1 1 d . . . . .
C02E C 0.0645(4) 0.9965(4) 0.8645(4) 0.0384(16) Uani 1 1 d . . . . .
C02F C 0.6298(4) 0.9980(4) 0.8772(4) 0.0385(16) Uani 1 1 d . . . . .
H02F H 0.679670 1.015512 0.899443 0.046 Uiso 1 1 calc R . . . .
C02G C 0.8886(5) 0.4997(3) 0.5480(3) 0.0360(15) Uani 1 1 d . . . . .
H02G H 0.884977 0.540202 0.528176 0.043 Uiso 1 1 calc R . . . .
C02H C 0.4710(4) 0.8328(3) 0.7165(3) 0.0295(13) Uani 1 1 d . . . . .
C02I C 0.1137(4) 0.9485(3) 0.8957(3) 0.0302(13) Uani 1 1 d . . . . .
C02J C 0.5470(4) 0.8199(4) 0.6926(3) 0.0357(15) Uani 1 1 d . . . . .
H02J H 0.592498 0.849093 0.708788 0.043 Uiso 1 1 calc R . . . .
C02K C 0.9875(4) 0.6640(3) 0.6217(3) 0.0321(14) Uani 1 1 d . . . . .
C02L C 1.0566(4) 0.6273(3) 0.6475(3) 0.0305(13) Uani 1 1 d . . . . .
C02M C 0.4112(4) 0.7290(3) 0.6462(3) 0.0325(14) Uani 1 1 d . . . . .
H02M H 0.365999 0.698735 0.631864 0.039 Uiso 1 1 calc R . . . .
C02N C 0.8171(5) 0.4634(4) 0.5575(3) 0.0359(15) Uani 1 1 d . . . . .
C02O C 0.4901(4) 0.5788(4) 0.9447(3) 0.0349(14) Uani 1 1 d . . . . .
C02P C -0.0089(4) 0.9120(4) 0.9426(4) 0.0432(17) Uani 1 1 d . . . . .
C02Q C 0.9651(5) 0.4747(4) 0.5686(3) 0.0359(15) Uani 1 1 d . . . . .
H02Q H 1.013405 0.498968 0.562914 0.043 Uiso 1 1 calc R . . . .
C02R C 0.3967(5) 0.8636(4) 0.5470(3) 0.0448(18) Uani 1 1 d . . . . .
H02R H 0.393150 0.816325 0.529406 0.054 Uiso 1 1 calc R . . . .
C02S C 1.0471(4) 0.5869(4) 0.6964(3) 0.0327(14) Uani 1 1 d . . . . .
H02S H 1.092680 0.563421 0.712968 0.039 Uiso 1 1 calc R . . . .
C02T C 0.8212(5) 0.4030(4) 0.5861(3) 0.0365(15) Uani 1 1 d . . . . .
H02T H 0.772884 0.379028 0.592082 0.044 Uiso 1 1 calc R . . . .
C02U C 0.9703(4) 0.5812(3) 0.7211(3) 0.0287(13) Uani 1 1 d . . . . .
C02V C 0.6233(4) 0.6008(4) 0.7133(4) 0.0388(16) Uani 1 1 d . . . . .
H02V H 0.627748 0.564023 0.680225 0.047 Uiso 1 1 calc R . . . .
C02W C 0.6816(4) 0.7024(4) 0.7828(4) 0.0406(16) Uani 1 1 d . . . . .
F0 F 0.5040(14) 0.4943(9) 0.7249(14) 0.095(10) Uani 0.5 1 d . . P A 1
C02Y C 0.9046(4) 0.6026(3) 0.9472(3) 0.0322(14) Uani 1 1 d . . . . .
H02Y H 0.962025 0.600225 0.945977 0.039 Uiso 1 1 calc R . . . .
F02Z F 0.1467(5) 1.2883(4) 0.8393(4) 0.111(3) Uani 1 1 d . . . . .
C030 C 0.1785(5) 0.7359(4) 0.7820(3) 0.0417(17) Uani 1 1 d . . . . .
C031 C 1.0516(4) 0.4407(4) 0.8923(3) 0.0321(14) Uani 1 1 d . . . . .
H031 H 1.043895 0.413423 0.924452 0.038 Uiso 1 1 calc R . . . .
C032 C 0.4813(4) 0.4586(4) 0.8906(4) 0.0380(15) Uani 1 1 d . . . . .
H032 H 0.450675 0.417218 0.876512 0.046 Uiso 1 1 calc R . . . .
C033 C 0.4999(5) 0.6582(4) 0.5737(3) 0.0446(18) Uani 1 1 d . . . . .
H033 H 0.455949 0.626769 0.558966 0.054 Uiso 1 1 calc R . . . .
C034 C 0.3663(4) 0.8419(4) 0.9783(4) 0.0396(16) Uani 1 1 d . . . . .
H034 H 0.394435 0.810885 1.002563 0.048 Uiso 1 1 calc R . . . .
C035 C 0.3741(4) 1.1695(3) 0.7022(3) 0.0328(14) Uani 1 1 d . . . . .
F036 F 0.6245(4) 0.9559(4) 0.5987(4) 0.103(2) Uani 1 1 d . . . . .
C037 C 0.5570(4) 0.7630(4) 0.6441(3) 0.0359(15) Uani 1 1 d . . . . .
C038 C 0.8737(4) 0.3877(4) 0.9794(3) 0.0289(13) Uani 1 1 d . . . . .
H038 H 0.879771 0.429045 1.008276 0.035 Uiso 1 1 calc R . . . .
C039 C 0.3512(4) 1.2879(3) 0.6765(3) 0.0358(15) Uani 1 1 d . . . . .
C03A C 0.9105(4) 0.6590(3) 0.6467(3) 0.0334(14) Uani 1 1 d . . . . .
H03A H 0.865280 0.683601 0.631102 0.040 Uiso 1 1 calc R . . . .
C03B C 0.8344(4) 0.1750(4) 0.7880(3) 0.0363(15) Uani 1 1 d . . . . .
H03B H 0.822743 0.172471 0.829845 0.044 Uiso 1 1 calc R . . . .
C03C C 0.3889(4) 1.0957(3) 0.6853(3) 0.0339(14) Uani 1 1 d . . . . .
C03D C 0.9712(4) 0.4142(4) 0.5974(3) 0.0328(14) Uani 1 1 d . . . . .
C03E C 0.8739(4) 0.1812(3) 0.6624(3) 0.0350(14) Uani 1 1 d . . . . .
H03E H 0.888275 0.183644 0.621225 0.042 Uiso 1 1 calc R . . . .
C03F C 0.3577(4) 0.5149(5) 0.9352(4) 0.050(2) Uani 1 1 d . . . . .
H03F H 0.326730 0.473307 0.922957 0.060 Uiso 1 1 calc R . . . .
C03G C 0.3725(5) 1.2169(4) 0.6584(3) 0.0393(16) Uani 1 1 d . . . . .
H03G H 0.385463 1.202040 0.616861 0.047 Uiso 1 1 calc R . . . .
C03H C 0.5940(5) 0.2796(4) 0.6547(4) 0.0438(17) Uani 1 1 d . . . . .
C03I C 0.3661(4) 1.1756(4) 0.9938(3) 0.0388(16) Uani 1 1 d . . . . .
H03I H 0.368362 1.196015 1.036413 0.047 Uiso 1 1 calc R . . . .
C03J C 0.6209(5) 0.2127(4) 0.6615(4) 0.0477(18) Uani 1 1 d . . . . .
H03J H 0.634489 0.182055 0.626098 0.057 Uiso 1 1 calc R . . . .
C03K C 0.8987(5) 0.3786(3) 0.6057(3) 0.0323(14) Uani 1 1 d . . . . .
C03L C 0.8306(4) 0.1136(3) 0.7434(4) 0.0362(15) Uani 1 1 d . . . . .
F03M F 0.7361(4) 0.5487(4) 0.5117(4) 0.116(3) Uani 1 1 d . . . . .
C03N C 0.4881(5) 0.7162(3) 0.6216(3) 0.0350(15) Uani 1 1 d . . . . .
C03O C 1.1288(4) 0.4598(4) 0.8766(4) 0.0394(16) Uani 1 1 d . . . . .
H03O H 1.178613 0.446670 0.897067 0.047 Uiso 1 1 calc R . . . .
C03P C -0.0573(4) 0.9622(5) 0.9131(4) 0.0470(18) Uani 1 1 d . . . . .
C03Q C 0.5516(5) 0.6086(4) 0.7439(4) 0.049(2) Uani 1 1 d . . . . .
C03R C 0.6082(4) 0.2374(4) 0.7747(4) 0.0379(15) Uani 1 1 d . . . . .
C03S C 0.8665(4) 0.6573(4) 0.9794(3) 0.0397(16) Uani 1 1 d . . . . .
H03S H 0.894989 0.696155 1.002991 0.048 Uiso 1 1 calc R . . . .
C03T C 0.4736(5) 0.8966(4) 0.5628(3) 0.0420(17) Uani 1 1 d . . . . .
H03T H 0.521806 0.871643 0.554994 0.050 Uiso 1 1 calc R . . . .
C03U C 0.6276(5) 0.1915(4) 0.7213(4) 0.0449(18) Uani 1 1 d . . . . .
H03U H 0.645096 0.146122 0.726129 0.054 Uiso 1 1 calc R . . . .
C03V C 0.8736(4) 0.3228(4) 0.9973(3) 0.0372(15) Uani 1 1 d . . . . .
H03V H 0.878948 0.314885 1.039807 0.045 Uiso 1 1 calc R . . . .
C03W C 0.8531(4) 0.1157(3) 0.6805(3) 0.0342(14) Uani 1 1 d . . . . .
C03X C 0.4795(5) 0.9673(4) 0.5905(3) 0.0407(16) Uani 1 1 d . . . . .
C03Y C 0.3078(5) 1.3803(4) 0.7579(4) 0.0441(17) Uani 1 1 d . . . . .
H03Y H 0.295041 1.395132 0.799528 0.053 Uiso 1 1 calc R . . . .
C03Z C 0.6078(5) 0.7092(5) 0.8122(4) 0.050(2) Uani 1 1 d . . . . .
H03Z H 0.602478 0.745184 0.845746 0.060 Uiso 1 1 calc R . . . .
F1 F -0.0613(14) 0.8300(12) 0.6693(11) 0.090(9) Uani 0.5 1 d . . P B 2
C041 C 0.5750(4) 0.5807(4) 0.9360(3) 0.0340(14) Uani 1 1 d . . . . .
H041 H 0.606215 0.621324 0.951835 0.041 Uiso 1 1 calc R . . . .
C042 C 0.1262(4) 0.8106(4) 0.7061(4) 0.0436(18) Uani 1 1 d . . . . .
H042 H 0.133235 0.833883 0.671197 0.052 Uiso 1 1 calc R . . . .
C043 C 1.1340(5) 0.6304(4) 0.6199(3) 0.0399(16) Uani 1 1 d . . . . .
H043 H 1.179394 0.605598 0.634945 0.048 Uiso 1 1 calc R . . . .
C044 C 0.5429(5) 0.6627(5) 0.7915(4) 0.057(2) Uani 1 1 d . . . . .
H044 H 0.492867 0.668188 0.810077 0.068 Uiso 1 1 calc R . . . .
C045 C 0.3459(5) 1.3378(4) 0.6323(4) 0.0465(18) Uani 1 1 d . . . . .
H045 H 0.359557 1.324791 0.590632 0.056 Uiso 1 1 calc R . . . .
C046 C 0.8031(5) 0.0475(4) 0.7591(4) 0.0452(18) Uani 1 1 d . . . . .
H046 H 0.787279 0.044991 0.799904 0.054 Uiso 1 1 calc R . . . .
F047 F 0.6793(4) 0.4929(6) 0.5747(4) 0.129(4) Uani 1 1 d . . . . .
C048 C 0.4058(5) 1.0033(4) 0.6012(3) 0.0395(16) Uani 1 1 d . . . . .
C049 C 0.7515(5) 0.7544(4) 0.8043(4) 0.051(2) Uani 1 1 d . . . . .
C04B C 0.0758(4) 0.9066(4) 0.9344(3) 0.0416(17) Uani 1 1 d . . . . .
H04B H 0.107557 0.874490 0.954922 0.050 Uiso 1 1 calc R . . . .
C04C C -0.0194(4) 1.0038(5) 0.8732(4) 0.051(2) Uani 1 1 d . . . . .
H04C H -0.050815 1.036201 0.852711 0.062 Uiso 1 1 calc R . . . .
C04D C 0.5733(4) 0.3253(4) 0.7071(4) 0.0415(17) Uani 1 1 d . . . . .
H04D H 0.553334 0.369821 0.701916 0.050 Uiso 1 1 calc R . . . .
C04E C 0.7999(5) -0.0110(4) 0.7160(5) 0.055(2) Uani 1 1 d . . . . .
H04E H 0.780926 -0.053209 0.727113 0.067 Uiso 1 1 calc R . . . .
C04F C 0.1332(5) 1.2254(5) 0.7185(5) 0.057(2) Uani 1 1 d . . . . .
H04F H 0.150403 1.272314 0.729343 0.069 Uiso 1 1 calc R . . . .
C04G C 0.3247(5) 0.9009(4) 0.5574(4) 0.0462(18) Uani 1 1 d . . . . .
C04H C 1.0739(5) 0.7068(4) 0.5469(3) 0.0470(19) Uani 1 1 d . . . . .
H04H H 1.080177 0.733277 0.513896 0.056 Uiso 1 1 calc R . . . .
C04I C 0.0854(4) 1.1166(4) 0.7478(4) 0.0443(18) Uani 1 1 d . . . . .
C04J C -0.1306(5) 0.8779(6) 0.9902(4) 0.064(3) Uani 1 1 d . . . . .
H04J H -0.155295 0.850039 1.016253 0.077 Uiso 1 1 calc R . . . .
C04K C 0.4492(5) 0.6382(5) 0.9752(4) 0.0487(19) Uani 1 1 d . . . . .
H04K H 0.478780 0.680105 0.989433 0.058 Uiso 1 1 calc R . . . .
C04M C 1.1415(5) 0.6698(4) 0.5716(3) 0.0444(18) Uani 1 1 d . . . . .
H04M H 1.192483 0.672063 0.554581 0.053 Uiso 1 1 calc R . . . .
F2 F 0.4359(17) 0.5671(13) 0.6799(12) 0.102(11) Uani 0.5 1 d . . P A 1
C04O C 0.1096(5) 1.1873(4) 0.7653(4) 0.0463(18) Uani 1 1 d . . . . .
C04P C 0.5753(5) 0.6482(5) 0.5491(4) 0.050(2) Uani 1 1 d . . . . .
H04P H 0.582172 0.609817 0.518125 0.061 Uiso 1 1 calc R . . . .
C04Q C 0.8507(5) 0.0523(4) 0.6359(4) 0.0478(19) Uani 1 1 d . . . . .
H04Q H 0.866601 0.053050 0.594922 0.057 Uiso 1 1 calc R . . . .
C04R C 0.3209(5) 0.5719(5) 0.9639(5) 0.059(2) Uani 1 1 d . . . . .
H04R H 0.264790 0.569737 0.970653 0.070 Uiso 1 1 calc R . . . .
C04S C 0.3661(5) 0.6336(5) 0.9835(4) 0.056(2) Uani 1 1 d . . . . .
H04S H 0.339698 0.672927 1.002698 0.067 Uiso 1 1 calc R . . . .
C04T C 0.6149(5) 0.2139(5) 0.8386(4) 0.0500(19) Uani 1 1 d . . . . .
C04U C 0.1037(6) 0.7413(5) 0.8109(4) 0.058(2) Uani 1 1 d . . . . .
H04U H 0.096393 0.718161 0.845885 0.070 Uiso 1 1 calc R . . . .
C04V C 0.3207(5) 1.4049(4) 0.6513(4) 0.052(2) Uani 1 1 d . . . . .
H04V H 0.315985 1.437064 0.622034 0.062 Uiso 1 1 calc R . . . .
C04W C 0.3019(5) 1.4258(4) 0.7143(4) 0.049(2) Uani 1 1 d . . . . .
H04W H 0.285136 1.471683 0.726288 0.059 Uiso 1 1 calc R . . . .
F3 F 0.0080(18) 0.9213(12) 0.7107(18) 0.103(11) Uani 0.5 1 d . . P B 2
C04Y C -0.0484(5) 0.8701(6) 0.9812(4) 0.058(2) Uani 1 1 d . . . . .
H04Y H -0.017844 0.836646 1.000803 0.070 Uiso 1 1 calc R . . . .
C04Z C 0.3290(5) 0.9709(4) 0.5851(4) 0.0442(17) Uani 1 1 d . . . . .
H04Z H 0.280644 0.995655 0.592614 0.053 Uiso 1 1 calc R . . . .
C050 C -0.1419(5) 0.9671(6) 0.9240(5) 0.065(3) Uani 1 1 d . . . . .
H050 H -0.174315 0.999587 0.904519 0.077 Uiso 1 1 calc R . . . .
F051 F 0.6990(5) 0.4456(5) 0.4837(4) 0.137(4) Uani 1 1 d . . . . .
C052 C 0.2458(5) 0.6903(5) 0.8069(4) 0.052(2) Uani 1 1 d . . . . .
C053 C 0.6349(5) 0.7513(4) 0.6169(3) 0.0440(17) Uani 1 1 d . . . . .
H053 H 0.680049 0.781553 0.631001 0.053 Uiso 1 1 calc R . . . .
C054 C 0.0518(5) 0.8160(4) 0.7361(5) 0.055(2) Uani 1 1 d . . . . .
C055 C 0.1097(5) 1.2231(5) 0.8311(5) 0.062(2) Uani 1 1 d . . . . .
C056 C 0.6425(5) 0.6954(5) 0.5701(4) 0.050(2) Uani 1 1 d . . . . .
H056 H 0.692733 0.688553 0.551977 0.060 Uiso 1 1 calc R . . . .
C057 C -0.1777(5) 0.9267(6) 0.9613(5) 0.067(3) Uani 1 1 d . . . . .
H057 H -0.233810 0.931533 0.967543 0.080 Uiso 1 1 calc R . . . .
C058 C 0.0404(5) 0.7819(6) 0.7864(5) 0.070(3) Uani 1 1 d . . . . .
H058 H -0.009937 0.785483 0.804708 0.084 Uiso 1 1 calc R . . . .
C059 C 1.0550(5) 0.3869(5) 0.6178(4) 0.050(2) Uani 1 1 d . . . . .
C05A C 0.8247(6) -0.0096(4) 0.6541(5) 0.055(2) Uani 1 1 d . . . . .
H05A H 0.823442 -0.050969 0.625357 0.066 Uiso 1 1 calc R . . . .
C05B C 0.4815(6) 0.5556(5) 0.7223(7) 0.072(3) Uani 1 1 d . . . . .
C05C C 0.0841(6) 1.0857(5) 0.6854(5) 0.063(3) Uani 1 1 d . . . . .
H05C H 0.068200 1.038542 0.673901 0.075 Uiso 1 1 calc R . . . .
F05D F 0.2382(6) 0.8058(5) 0.5588(6) 0.169(5) Uani 1 1 d . . . . .
C05E C 0.5793(6) 0.3000(5) 0.5895(4) 0.058(2) Uani 1 1 d . . . . .
C05F C 0.7342(6) 0.4885(5) 0.5335(4) 0.057(2) Uani 1 1 d . . . . .
C05G C 0.1311(7) 1.1932(6) 0.6552(5) 0.074(3) Uani 1 1 d . . . . .
H05G H 0.146616 1.218705 0.623704 0.089 Uiso 1 1 calc R . . . .
C05H C 0.5623(6) 1.0017(5) 0.6088(5) 0.064(2) Uani 1 1 d . . . . .
C05I C 0.2427(7) 0.8644(5) 0.5405(5) 0.066(3) Uani 1 1 d . . . . .
F05J F 0.2252(7) 0.8518(9) 0.4803(4) 0.213(7) Uani 1 1 d . . . . .
C05K C 0.1067(8) 1.1256(8) 0.6397(5) 0.087(3) Uani 1 1 d . U . . .
C05M C -0.0165(6) 0.8619(5) 0.7104(7) 0.084(4) Uani 1 1 d . U . . .
F05N F 0.0447(8) 1.1215(7) 0.5356(4) 0.188(5) Uani 1 1 d . U . . .
F05P F 0.1829(6) 0.8973(7) 0.5609(10) 0.237(9) Uani 1 1 d . . . . .
F05S F 0.0799(11) 1.0232(8) 0.5616(6) 0.208(6) Uani 1 1 d . U . . .
F05T F 0.4922(12) 0.5148(13) 0.6542(9) 0.119(6) Uani 0.5 1 d . . P A 2
F05U F -0.0037(14) 0.8729(15) 0.6392(9) 0.138(8) Uani 0.5 1 d . U P B 1
F05V F 0.1685(9) 1.0892(9) 0.5466(5) 0.192(5) Uani 1 1 d . U . . .
C11 C 0.0983(13) 1.0891(12) 0.5688(8) 0.123(4) Uani 1 1 d . U . . .
F4 F 0.4278(8) 0.5634(9) 0.7769(7) 0.084(4) Uani 0.5 1 d . . P A 1
F5 F -0.0710(9) 0.8741(9) 0.7644(8) 0.091(4) Uani 0.5 1 d . . P B 2
F6 F 0.4834(17) 0.5011(14) 0.7487(13) 0.124(13) Uani 0.5 1 d . . P A 2
F7 F -0.0876(13) 0.8366(14) 0.694(2) 0.147(16) Uani 0.5 1 d . . P B 1
F8 F -0.012(2) 0.9255(15) 0.7292(18) 0.141(17) Uani 0.5 1 d . . P B 1
F9 F 0.4127(14) 0.5778(16) 0.7047(18) 0.134(16) Uani 0.5 1 d . . P A 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
Ir01 N00E 2.117(5) . ?
Ir01 N00I 2.090(5) . ?
Ir01 N00J 2.091(5) . ?
Ir01 C00R 2.008(6) . ?
Ir01 C018 1.993(6) . ?
Ir01 C01E 2.028(6) . ?
Ir02 N00B 2.089(5) . ?
Ir02 N00G 2.119(5) . ?
Ir02 N00O 2.097(5) . ?
Ir02 C00S 2.005(6) . ?
Ir02 C01B 1.992(6) . ?
Ir02 C01S 2.010(7) . ?
S003 C01I 1.737(6) . ?
S003 C03V 1.707(7) . ?
S004 C01J 1.742(6) . ?
S004 C03I 1.725(7) . ?
S005 C020 1.727(6) . ?
S005 C034 1.723(7) . ?
S006 C026 1.741(6) . ?
S006 C03S 1.709(7) . ?
S007 C01N 1.737(6) . ?
S007 C02F 1.710(8) . ?
S008 C01F 1.738(6) . ?
S008 C03O 1.704(8) . ?
O009 C01H 1.372(7) . ?
O009 C01T 1.402(8) . ?
O00A C01G 1.392(8) . ?
O00A C01P 1.377(7) . ?
N00B N00T 1.385(7) . ?
N00B C01D 1.333(8) . ?
O00C C01W 1.401(8) . ?
O00C C02D 1.373(8) . ?
F00D C049 1.346(9) . ?
N00E N014 1.380(7) . ?
N00E C021 1.342(7) . ?
O00F C01V 1.374(7) . ?
O00F C03K 1.389(8) . ?
N00G N00P 1.384(7) . ?
N00G C022 1.330(8) . ?
F00H C052 1.347(11) . ?
N00I N010 1.390(7) . ?
N00I C01C 1.335(8) . ?
N00J N013 1.392(7) . ?
N00J C01M 1.334(8) . ?
F00K C052 1.356(9) . ?
F00L C059 1.332(9) . ?
F00M C049 1.339(10) . ?
O00N C025 1.378(8) . ?
O00N C04I 1.379(10) . ?
N00O N00U 1.372(7) . ?
N00O C01Z 1.337(8) . ?
N00P C025 1.272(9) . ?
F00Q C04T 1.332(10) . ?
C00R C01I 1.374(9) . ?
C00R C038 1.435(8) . ?
C00S C01J 1.371(9) . ?
C00S C01Q 1.439(8) . ?
N00T C03C 1.284(8) . ?
N00U C01H 1.287(8) . ?
F00V C04T 1.339(9) . ?
F00W C05E 1.330(10) . ?
F00X C059 1.336(10) . ?
O00Y C03C 1.373(8) . ?
O00Y C048 1.391(8) . ?
F00Z C055 1.315(11) . ?
N010 C01V 1.279(8) . ?
F011 C049 1.325(9) . ?
F012 C052 1.323(10) . ?
N013 C01P 1.279(8) . ?
N014 C02D 1.289(8) . ?
F015 C05E 1.350(11) . ?
F016 C04T 1.346(9) . ?
F017 C05H 1.314(11) . ?
C018 C01F 1.384(9) . ?
C018 C031 1.415(8) . ?
F019 C05H 1.336(11) . ?
F01A C059 1.345(10) . ?
C01B C01N 1.385(9) . ?
C01B C029 1.417(8) . ?
C01C C01I 1.437(8) . ?
C01C C02A 1.451(9) . ?
C01D C01J 1.451(9) . ?
C01D C02C 1.437(9) . ?
C01E C026 1.386(8) . ?
C01E C02Y 1.409(9) . ?
C01F C01M 1.454(8) . ?
C01G C02V 1.375(10) . ?
C01G C02W 1.399(10) . ?
C01H C01R 1.440(9) . ?
C01K C01P 1.425(9) . ?
C01K C02U 1.427(9) . ?
C01K C03A 1.390(9) . ?
F01L C05E 1.328(11) . ?
C01M C02U 1.432(9) . ?
C01N C01Z 1.447(8) . ?
C01O C01V 1.435(8) . ?
C01O C02A 1.424(9) . ?
C01O C03E 1.381(9) . ?
C01Q H01Q 0.9300 . ?
C01Q C03I 1.357(10) . ?
C01R C02H 1.418(9) . ?
C01R C02M 1.389(9) . ?
C01S C01Y 1.415(9) . ?
C01S C020 1.388(8) . ?
C01T C030 1.377(10) . ?
C01T C042 1.365(10) . ?
C01U H01U 0.9300 . ?
C01U C02K 1.414(9) . ?
C01U C04H 1.367(11) . ?
C01W C03R 1.389(10) . ?
C01W C04D 1.357(10) . ?
C01X C021 1.444(8) . ?
C01X C024 1.426(9) . ?
C01X C041 1.391(9) . ?
C01Y H01Y 0.9300 . ?
C01Y C034 1.349(10) . ?
C01Z C02H 1.453(8) . ?
C020 C022 1.455(8) . ?
C021 C026 1.430(8) . ?
C022 C02I 1.447(8) . ?
C023 C028 1.400(9) . ?
C023 C039 1.413(10) . ?
C023 C03Y 1.433(9) . ?
C024 C02D 1.424(9) . ?
C024 C032 1.383(9) . ?
C025 C02E 1.435(10) . ?
C027 C02O 1.411(10) . ?
C027 C032 1.402(10) . ?
C027 C03F 1.419(9) . ?
C028 H028 0.9300 . ?
C028 C02C 1.399(9) . ?
C029 H029 0.9300 . ?
C029 C02F 1.367(9) . ?
C02A C03B 1.389(9) . ?
F02B C055 1.309(11) . ?
C02C C035 1.420(9) . ?
C02E C02I 1.410(9) . ?
C02E C04C 1.388(10) . ?
C02F H02F 0.9300 . ?
C02G H02G 0.9300 . ?
C02G C02N 1.387(10) . ?
C02G C02Q 1.382(10) . ?
C02H C02J 1.379(9) . ?
C02I C04B 1.399(9) . ?
C02J H02J 0.9300 . ?
C02J C037 1.411(10) . ?
C02K C02L 1.428(10) . ?
C02K C03A 1.401(9) . ?
C02L C02S 1.392(9) . ?
C02L C043 1.431(9) . ?
C02M H02M 0.9300 . ?
C02M C03N 1.399(10) . ?
C02N C02T 1.375(10) . ?
C02N C05F 1.493(11) . ?
C02O C041 1.399(9) . ?
C02O C04K 1.424(10) . ?
C02P C03P 1.417(11) . ?
C02P C04B 1.395(10) . ?
C02P C04Y 1.408(11) . ?
C02Q H02Q 0.9300 . ?
C02Q C03D 1.381(9) . ?
C02R H02R 0.9300 . ?
C02R C03T 1.382(11) . ?
C02R C04G 1.384(12) . ?
C02S H02S 0.9300 . ?
C02S C02U 1.398(9) . ?
C02T H02T 0.9300 . ?
C02T C03K 1.385(10) . ?
C02V H02V 0.9300 . ?
C02V C03Q 1.375(11) . ?
C02W C03Z 1.391(11) . ?
C02W C049 1.496(11) . ?
F0 C05B 1.237(18) . ?
C02Y H02Y 0.9300 . ?
C02Y C03S 1.352(10) . ?
F02Z C055 1.363(12) . ?
C030 C04U 1.400(11) . ?
C030 C052 1.501(11) . ?
C031 H031 0.9300 . ?
C031 C03O 1.377(9) . ?
C032 H032 0.9300 . ?
C033 H033 0.9300 . ?
C033 C03N 1.423(10) . ?
C033 C04P 1.371(11) . ?
C034 H034 0.9300 . ?
C035 C03C 1.435(9) . ?
C035 C03G 1.382(9) . ?
F036 C05H 1.347(12) . ?
C037 C03N 1.428(10) . ?
C037 C053 1.434(10) . ?
C038 H038 0.9300 . ?
C038 C03V 1.348(10) . ?
C039 C03G 1.413(10) . ?
C039 C045 1.423(10) . ?
C03A H03A 0.9300 . ?
C03B H03B 0.9300 . ?
C03B C03L 1.401(10) . ?
C03D C03K 1.387(10) . ?
C03D C059 1.499(10) . ?
C03E H03E 0.9300 . ?
C03E C03W 1.407(9) . ?
C03F H03F 0.9300 . ?
C03F C04R 1.344(12) . ?
C03G H03G 0.9300 . ?
C03H C03J 1.376(11) . ?
C03H C04D 1.384(11) . ?
C03H C05E 1.483(11) . ?
C03I H03I 0.9300 . ?
C03J H03J 0.9300 . ?
C03J C03U 1.377(11) . ?
C03L C03W 1.417(10) . ?
C03L C046 1.431(9) . ?
F03M C05F 1.301(11) . ?
C03O H03O 0.9300 . ?
C03P C04C 1.412(11) . ?
C03P C050 1.406(11) . ?
C03Q C044 1.360(13) . ?
C03Q C05B 1.510(12) . ?
C03R C03U 1.394(10) . ?
C03R C04T 1.477(11) . ?
C03S H03S 0.9300 . ?
C03T H03T 0.9300 . ?
C03T C03X 1.397(10) . ?
C03U H03U 0.9300 . ?
C03V H03V 0.9300 . ?
C03W C04Q 1.429(10) . ?
C03X C048 1.398(11) . ?
C03X C05H 1.481(12) . ?
C03Y H03Y 0.9300 . ?
C03Y C04W 1.351(11) . ?
C03Z H03Z 0.9300 . ?
C03Z C044 1.370(13) . ?
F1 C05M 1.178(18) . ?
C041 H041 0.9300 . ?
C042 H042 0.9300 . ?
C042 C054 1.406(12) . ?
C043 H043 0.9300 . ?
C043 C04M 1.365(11) . ?
C044 H044 0.9300 . ?
C045 H045 0.9300 . ?
C045 C04V 1.368(11) . ?
C046 H046 0.9300 . ?
C046 C04E 1.342(12) . ?
F047 C05F 1.291(11) . ?
C048 C04Z 1.375(11) . ?
C04B H04B 0.9300 . ?
C04C H04C 0.9300 . ?
C04D H04D 0.9300 . ?
C04E H04E 0.9300 . ?
C04E C05A 1.407(13) . ?
C04F H04F 0.9300 . ?
C04F C04O 1.387(12) . ?
C04F C05G 1.393(15) . ?
C04G C04Z 1.385(11) . ?
C04G C05I 1.484(12) . ?
C04H H04H 0.9300 . ?
C04H C04M 1.404(12) . ?
C04I C04O 1.398(11) . ?
C04I C05C 1.368(13) . ?
C04J H04J 0.9300 . ?
C04J C04Y 1.364(12) . ?
C04J C057 1.379(14) . ?
C04K H04K 0.9300 . ?
C04K C04S 1.371(11) . ?
C04M H04M 0.9300 . ?
F2 C05B 1.15(2) . ?
C04O C055 1.465(13) . ?
C04P H04P 0.9300 . ?
C04P C056 1.406(13) . ?
C04Q H04Q 0.9300 . ?
C04Q C05A 1.370(11) . ?
C04R H04R 0.9300 . ?
C04R C04S 1.378(14) . ?
C04S H04S 0.9300 . ?
C04U H04U 0.9300 . ?
C04U C058 1.391(15) . ?
C04V H04V 0.9300 . ?
C04V C04W 1.398(12) . ?
C04W H04W 0.9300 . ?
F3 C05M 1.20(2) . ?
C04Y H04Y 0.9300 . ?
C04Z H04Z 0.9300 . ?
C050 H050 0.9300 . ?
C050 C057 1.343(13) . ?
F051 C05F 1.326(12) . ?
C053 H053 0.9300 . ?
C053 C056 1.368(11) . ?
C054 C058 1.348(15) . ?
C054 C05M 1.522(13) . ?
C056 H056 0.9300 . ?
C057 H057 0.9300 . ?
C058 H058 0.9300 . ?
C05A H05A 0.9300 . ?
C05B F05T 1.57(2) . ?
C05B F4 1.498(17) . ?
C05B F6 1.25(2) . ?
C05B F9 1.24(2) . ?
C05C H05C 0.9300 . ?
C05C C05K 1.385(16) . ?
F05D C05I 1.242(12) . ?
C05G H05G 0.9300 . ?
C05G C05K 1.338(18) . ?
C05I F05J 1.269(13) . ?
C05I F05P 1.234(15) . ?
C05K C11 1.56(2) . ?
C05M F05U 1.58(2) . ?
C05M F5 1.498(19) . ?
C05M F7 1.24(2) . ?
C05M F8 1.23(3) . ?
F05N C11 1.281(17) . ?
F05S C11 1.28(2) . ?
F05V C11 1.27(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
N00I Ir01 N00E 97.27(19) . . ?
N00I Ir01 N00J 95.73(19) . . ?
N00J Ir01 N00E 100.44(18) . . ?
C00R Ir01 N00E 88.2(2) . . ?
C00R Ir01 N00I 77.2(2) . . ?
C00R Ir01 N00J 169.6(2) . . ?
C00R Ir01 C01E 101.1(2) . . ?
C018 Ir01 N00E 174.0(2) . . ?
C018 Ir01 N00I 88.6(2) . . ?
C018 Ir01 N00J 77.9(2) . . ?
C018 Ir01 C00R 94.1(2) . . ?
C018 Ir01 C01E 96.5(2) . . ?
C01E Ir01 N00E 77.7(2) . . ?
C01E Ir01 N00I 174.7(2) . . ?
C01E Ir01 N00J 86.6(2) . . ?
N00B Ir02 N00G 97.04(19) . . ?
N00B Ir02 N00O 96.35(19) . . ?
N00O Ir02 N00G 98.94(19) . . ?
C00S Ir02 N00B 77.5(2) . . ?
C00S Ir02 N00G 88.0(2) . . ?
C00S Ir02 N00O 171.3(2) . . ?
C00S Ir02 C01S 98.8(2) . . ?
C01B Ir02 N00B 89.8(2) . . ?
C01B Ir02 N00G 172.9(2) . . ?
C01B Ir02 N00O 78.2(2) . . ?
C01B Ir02 C00S 95.4(2) . . ?
C01B Ir02 C01S 95.2(2) . . ?
C01S Ir02 N00B 174.0(2) . . ?
C01S Ir02 N00G 78.0(2) . . ?
C01S Ir02 N00O 87.8(2) . . ?
C03V S003 C01I 90.4(3) . . ?
C03I S004 C01J 90.1(3) . . ?
C034 S005 C020 90.5(3) . . ?
C03S S006 C026 90.8(3) . . ?
C02F S007 C01N 90.4(3) . . ?
C03O S008 C01F 90.5(3) . . ?
C01H O009 C01T 116.6(5) . . ?
C01P O00A C01G 117.1(5) . . ?
N00T N00B Ir02 119.2(4) . . ?
C01D N00B Ir02 118.2(4) . . ?
C01D N00B N00T 122.5(5) . . ?
C02D O00C C01W 117.1(5) . . ?
N014 N00E Ir01 119.8(4) . . ?
C021 N00E Ir01 117.3(4) . . ?
C021 N00E N014 122.2(5) . . ?
C01V O00F C03K 117.2(5) . . ?
N00P N00G Ir02 119.9(4) . . ?
C022 N00G Ir02 117.0(4) . . ?
C022 N00G N00P 122.8(5) . . ?
N010 N00I Ir01 119.7(4) . . ?
C01C N00I Ir01 118.2(4) . . ?
C01C N00I N010 122.0(5) . . ?
N013 N00J Ir01 120.5(4) . . ?
C01M N00J Ir01 117.8(4) . . ?
C01M N00J N013 121.5(5) . . ?
C025 O00N C04I 118.7(6) . . ?
N00U N00O Ir02 120.4(4) . . ?
C01Z N00O Ir02 116.8(4) . . ?
C01Z N00O N00U 122.5(5) . . ?
C025 N00P N00G 117.4(5) . . ?
C01I C00R Ir01 115.2(4) . . ?
C01I C00R C038 110.3(6) . . ?
C038 C00R Ir01 134.4(5) . . ?
C01J C00S Ir02 115.2(4) . . ?
C01J C00S C01Q 109.9(6) . . ?
C01Q C00S Ir02 134.9(5) . . ?
C03C N00T N00B 117.4(5) . . ?
C01H N00U N00O 118.0(5) . . ?
C03C O00Y C048 117.9(5) . . ?
C01V N010 N00I 117.7(5) . . ?
C01P N013 N00J 117.5(5) . . ?
C02D N014 N00E 117.5(5) . . ?
C01F C018 Ir01 115.6(4) . . ?
C01F C018 C031 110.7(6) . . ?
C031 C018 Ir01 133.7(5) . . ?
C01N C01B Ir02 115.2(4) . . ?
C01N C01B C029 110.7(5) . . ?
C029 C01B Ir02 134.1(5) . . ?
N00I C01C C01I 110.6(5) . . ?
N00I C01C C02A 120.8(5) . . ?
C01I C01C C02A 128.4(5) . . ?
N00B C01D C01J 110.5(5) . . ?
N00B C01D C02C 120.8(6) . . ?
C02C C01D C01J 128.7(6) . . ?
C026 C01E Ir01 114.1(4) . . ?
C026 C01E C02Y 111.5(6) . . ?
C02Y C01E Ir01 133.9(5) . . ?
C018 C01F S008 112.8(4) . . ?
C018 C01F C01M 117.4(5) . . ?
C01M C01F S008 129.6(5) . . ?
O00A C01G C02W 119.3(6) . . ?
C02V C01G O00A 120.4(6) . . ?
C02V C01G C02W 120.1(7) . . ?
O009 C01H C01R 115.5(5) . . ?
N00U C01H O009 118.5(5) . . ?
N00U C01H C01R 126.0(6) . . ?
C00R C01I S003 112.9(5) . . ?
C00R C01I C01C 118.3(5) . . ?
C01C C01I S003 128.5(5) . . ?
C00S C01J S004 113.7(5) . . ?
C00S C01J C01D 118.1(5) . . ?
C01D C01J S004 127.9(5) . . ?
C01P C01K C02U 115.1(5) . . ?
C03A C01K C01P 123.8(6) . . ?
C03A C01K C02U 121.0(6) . . ?
N00J C01M C01F 111.0(5) . . ?
N00J C01M C02U 121.4(5) . . ?
C02U C01M C01F 127.6(5) . . ?
C01B C01N S007 112.7(5) . . ?
C01B C01N C01Z 117.5(5) . . ?
C01Z C01N S007 129.0(5) . . ?
C02A C01O C01V 115.0(5) . . ?
C03E C01O C01V 123.5(6) . . ?
C03E C01O C02A 121.4(6) . . ?
O00A C01P C01K 115.6(5) . . ?
N013 C01P O00A 117.6(6) . . ?
N013 C01P C01K 126.8(6) . . ?
C00S C01Q H01Q 123.1 . . ?
C03I C01Q C00S 113.8(6) . . ?
C03I C01Q H01Q 123.1 . . ?
C02H C01R C01H 115.3(5) . . ?
C02M C01R C01H 123.2(6) . . ?
C02M C01R C02H 121.5(6) . . ?
C01Y C01S Ir02 134.2(5) . . ?
C020 C01S Ir02 115.1(5) . . ?
C020 C01S C01Y 110.4(6) . . ?
C030 C01T O009 119.8(6) . . ?
C042 C01T O009 118.5(7) . . ?
C042 C01T C030 121.5(7) . . ?
C02K C01U H01U 119.4 . . ?
C04H C01U H01U 119.4 . . ?
C04H C01U C02K 121.2(7) . . ?
O00F C01V C01O 115.2(5) . . ?
N010 C01V O00F 118.0(5) . . ?
N010 C01V C01O 126.9(6) . . ?
C03R C01W O00C 118.7(6) . . ?
C04D C01W O00C 119.7(6) . . ?
C04D C01W C03R 121.2(7) . . ?
C024 C01X C021 116.4(5) . . ?
C041 C01X C021 125.6(6) . . ?
C041 C01X C024 118.0(6) . . ?
C01S C01Y H01Y 123.0 . . ?
C034 C01Y C01S 114.1(6) . . ?
C034 C01Y H01Y 123.0 . . ?
N00O C01Z C01N 111.7(5) . . ?
N00O C01Z C02H 120.3(5) . . ?
C01N C01Z C02H 128.0(5) . . ?
C01S C020 S005 112.7(5) . . ?
C01S C020 C022 117.8(6) . . ?
C022 C020 S005 129.5(5) . . ?
N00E C021 C01X 121.0(5) . . ?
N00E C021 C026 111.3(5) . . ?
C026 C021 C01X 127.5(5) . . ?
N00G C022 C020 111.9(5) . . ?
N00G C022 C02I 120.7(6) . . ?
C02I C022 C020 127.3(6) . . ?
C028 C023 C039 120.8(6) . . ?
C028 C023 C03Y 120.6(7) . . ?
C039 C023 C03Y 118.5(6) . . ?
C02D C024 C01X 115.9(6) . . ?
C032 C024 C01X 120.5(6) . . ?
C032 C024 C02D 123.6(6) . . ?
O00N C025 C02E 113.9(6) . . ?
N00P C025 O00N 120.1(6) . . ?
N00P C025 C02E 126.0(6) . . ?
C01E C026 S006 111.4(5) . . ?
C01E C026 C021 119.4(5) . . ?
C021 C026 S006 129.2(5) . . ?
C02O C027 C03F 118.7(7) . . ?
C032 C027 C02O 118.9(6) . . ?
C032 C027 C03F 122.4(7) . . ?
C023 C028 H028 119.7 . . ?
C02C C028 C023 120.7(6) . . ?
C02C C028 H028 119.7 . . ?
C01B C029 H029 123.4 . . ?
C02F C029 C01B 113.3(6) . . ?
C02F C029 H029 123.4 . . ?
C01O C02A C01C 117.0(5) . . ?
C03B C02A C01C 124.4(6) . . ?
C03B C02A C01O 118.5(6) . . ?
C028 C02C C01D 124.8(6) . . ?
C028 C02C C035 118.3(6) . . ?
C035 C02C C01D 116.9(5) . . ?
O00C C02D C024 114.8(5) . . ?
N014 C02D O00C 118.7(6) . . ?
N014 C02D C024 126.4(6) . . ?
C02I C02E C025 116.4(6) . . ?
C04C C02E C025 122.5(7) . . ?
C04C C02E C02I 121.1(7) . . ?
S007 C02F H02F 123.6 . . ?
C029 C02F S007 112.9(5) . . ?
C029 C02F H02F 123.6 . . ?
C02N C02G H02G 120.6 . . ?
C02Q C02G H02G 120.6 . . ?
C02Q C02G C02N 118.7(6) . . ?
C01R C02H C01Z 117.1(5) . . ?
C02J C02H C01R 118.8(6) . . ?
C02J C02H C01Z 124.1(6) . . ?
C02E C02I C022 116.3(6) . . ?
C04B C02I C022 125.0(6) . . ?
C04B C02I C02E 118.6(6) . . ?
C02H C02J H02J 119.4 . . ?
C02H C02J C037 121.1(7) . . ?
C037 C02J H02J 119.4 . . ?
C01U C02K C02L 119.1(6) . . ?
C03A C02K C01U 122.1(7) . . ?
C03A C02K C02L 118.8(6) . . ?
C02K C02L C043 118.3(6) . . ?
C02S C02L C02K 120.3(6) . . ?
C02S C02L C043 121.3(6) . . ?
C01R C02M H02M 120.2 . . ?
C01R C02M C03N 119.7(6) . . ?
C03N C02M H02M 120.2 . . ?
C02G C02N C05F 119.3(7) . . ?
C02T C02N C02G 121.5(7) . . ?
C02T C02N C05F 119.2(7) . . ?
C027 C02O C04K 118.3(6) . . ?
C041 C02O C027 119.7(6) . . ?
C041 C02O C04K 122.0(7) . . ?
C04B C02P C03P 119.8(7) . . ?
C04B C02P C04Y 122.1(7) . . ?
C04Y C02P C03P 118.1(7) . . ?
C02G C02Q H02Q 119.4 . . ?
C03D C02Q C02G 121.1(7) . . ?
C03D C02Q H02Q 119.4 . . ?
C03T C02R H02R 120.0 . . ?
C03T C02R C04G 120.0(7) . . ?
C04G C02R H02R 120.0 . . ?
C02L C02S H02S 119.4 . . ?
C02L C02S C02U 121.2(6) . . ?
C02U C02S H02S 119.4 . . ?
C02N C02T H02T 120.7 . . ?
C02N C02T C03K 118.7(7) . . ?
C03K C02T H02T 120.7 . . ?
C01K C02U C01M 116.9(5) . . ?
C02S C02U C01K 118.3(6) . . ?
C02S C02U C01M 124.8(6) . . ?
C01G C02V H02V 120.4 . . ?
C01G C02V C03Q 119.1(8) . . ?
C03Q C02V H02V 120.4 . . ?
C01G C02W C049 121.1(7) . . ?
C03Z C02W C01G 119.2(7) . . ?
C03Z C02W C049 119.7(7) . . ?
C01E C02Y H02Y 123.3 . . ?
C03S C02Y C01E 113.4(6) . . ?
C03S C02Y H02Y 123.3 . . ?
C01T C030 C04U 119.7(8) . . ?
C01T C030 C052 121.2(7) . . ?
C04U C030 C052 119.0(8) . . ?
C018 C031 H031 123.5 . . ?
C03O C031 C018 113.0(6) . . ?
C03O C031 H031 123.5 . . ?
C024 C032 C027 121.0(7) . . ?
C024 C032 H032 119.5 . . ?
C027 C032 H032 119.5 . . ?
C03N C033 H033 119.7 . . ?
C04P C033 H033 119.7 . . ?
C04P C033 C03N 120.6(8) . . ?
S005 C034 H034 123.8 . . ?
C01Y C034 S005 112.4(5) . . ?
C01Y C034 H034 123.8 . . ?
C02C C035 C03C 115.7(6) . . ?
C03G C035 C02C 121.4(6) . . ?
C03G C035 C03C 122.9(6) . . ?
C02J C037 C03N 119.2(6) . . ?
C02J C037 C053 121.4(7) . . ?
C03N C037 C053 119.4(6) . . ?
C00R C038 H038 123.4 . . ?
C03V C038 C00R 113.2(6) . . ?
C03V C038 H038 123.4 . . ?
C023 C039 C045 119.4(7) . . ?
C03G C039 C023 118.5(6) . . ?
C03G C039 C045 122.2(7) . . ?
C01K C03A C02K 120.4(6) . . ?
C01K C03A H03A 119.8 . . ?
C02K C03A H03A 119.8 . . ?
C02A C03B H03B 119.7 . . ?
C02A C03B C03L 120.6(6) . . ?
C03L C03B H03B 119.7 . . ?
N00T C03C O00Y 117.7(6) . . ?
N00T C03C C035 125.9(6) . . ?
O00Y C03C C035 116.4(6) . . ?
C02Q C03D C03K 118.8(6) . . ?
C02Q C03D C059 120.3(7) . . ?
C03K C03D C059 120.9(6) . . ?
C01O C03E H03E 120.0 . . ?
C01O C03E C03W 120.0(6) . . ?
C03W C03E H03E 120.0 . . ?
C027 C03F H03F 119.2 . . ?
C04R C03F C027 121.5(9) . . ?
C04R C03F H03F 119.2 . . ?
C035 C03G C039 120.4(6) . . ?
C035 C03G H03G 119.8 . . ?
C039 C03G H03G 119.8 . . ?
C03J C03H C04D 120.6(7) . . ?
C03J C03H C05E 119.3(7) . . ?
C04D C03H C05E 119.8(8) . . ?
S004 C03I H03I 123.7 . . ?
C01Q C03I S004 112.5(5) . . ?
C01Q C03I H03I 123.7 . . ?
C03H C03J H03J 120.3 . . ?
C03H C03J C03U 119.4(7) . . ?
C03U C03J H03J 120.3 . . ?
C02T C03K O00F 119.2(6) . . ?
C02T C03K C03D 121.2(6) . . ?
C03D C03K O00F 119.3(6) . . ?
C03B C03L C03W 120.4(6) . . ?
C03B C03L C046 121.6(7) . . ?
C03W C03L C046 118.0(7) . . ?
C02M C03N C033 121.9(7) . . ?
C02M C03N C037 119.6(6) . . ?
C033 C03N C037 118.5(7) . . ?
S008 C03O H03O 123.5 . . ?
C031 C03O S008 112.9(5) . . ?
C031 C03O H03O 123.5 . . ?
C04C C03P C02P 119.1(7) . . ?
C050 C03P C02P 117.9(8) . . ?
C050 C03P C04C 122.9(8) . . ?
C02V C03Q C05B 117.9(9) . . ?
C044 C03Q C02V 121.5(8) . . ?
C044 C03Q C05B 120.6(9) . . ?
C01W C03R C03U 118.5(7) . . ?
C01W C03R C04T 121.4(7) . . ?
C03U C03R C04T 120.1(7) . . ?
S006 C03S H03S 123.6 . . ?
C02Y C03S S006 112.9(5) . . ?
C02Y C03S H03S 123.6 . . ?
C02R C03T H03T 119.8 . . ?
C02R C03T C03X 120.3(7) . . ?
C03X C03T H03T 119.8 . . ?
C03J C03U C03R 120.5(7) . . ?
C03J C03U H03U 119.7 . . ?
C03R C03U H03U 119.7 . . ?
S003 C03V H03V 123.4 . . ?
C038 C03V S003 113.3(5) . . ?
C038 C03V H03V 123.4 . . ?
C03E C03W C03L 118.9(6) . . ?
C03E C03W C04Q 121.4(7) . . ?
C03L C03W C04Q 119.7(6) . . ?
C03T C03X C048 118.3(7) . . ?
C03T C03X C05H 120.0(8) . . ?
C048 C03X C05H 121.7(7) . . ?
C023 C03Y H03Y 119.8 . . ?
C04W C03Y C023 120.3(8) . . ?
C04W C03Y H03Y 119.8 . . ?
C02W C03Z H03Z 120.1 . . ?
C044 C03Z C02W 119.9(8) . . ?
C044 C03Z H03Z 120.1 . . ?
C01X C041 C02O 121.7(6) . . ?
C01X C041 H041 119.2 . . ?
C02O C041 H041 119.2 . . ?
C01T C042 H042 121.0 . . ?
C01T C042 C054 118.0(8) . . ?
C054 C042 H042 121.0 . . ?
C02L C043 H043 119.9 . . ?
C04M C043 C02L 120.2(7) . . ?
C04M C043 H043 119.9 . . ?
C03Q C044 C03Z 120.1(8) . . ?
C03Q C044 H044 119.9 . . ?
C03Z C044 H044 119.9 . . ?
C039 C045 H045 120.1 . . ?
C04V C045 C039 119.9(8) . . ?
C04V C045 H045 120.1 . . ?
C03L C046 H046 119.5 . . ?
C04E C046 C03L 121.0(8) . . ?
C04E C046 H046 119.5 . . ?
O00Y C048 C03X 119.0(7) . . ?
C04Z C048 O00Y 119.3(7) . . ?
C04Z C048 C03X 121.6(7) . . ?
F00D C049 C02W 113.0(7) . . ?
F00M C049 F00D 106.5(8) . . ?
F00M C049 C02W 111.2(6) . . ?
F011 C049 F00D 106.8(6) . . ?
F011 C049 F00M 106.7(7) . . ?
F011 C049 C02W 112.3(8) . . ?
C02I C04B H04B 119.4 . . ?
C02P C04B C02I 121.2(7) . . ?
C02P C04B H04B 119.4 . . ?
C02E C04C C03P 120.1(7) . . ?
C02E C04C H04C 120.0 . . ?
C03P C04C H04C 120.0 . . ?
C01W C04D C03H 119.6(7) . . ?
C01W C04D H04D 120.2 . . ?
C03H C04D H04D 120.2 . . ?
C046 C04E H04E 119.4 . . ?
C046 C04E C05A 121.1(7) . . ?
C05A C04E H04E 119.4 . . ?
C04O C04F H04F 120.1 . . ?
C04O C04F C05G 119.8(9) . . ?
C05G C04F H04F 120.1 . . ?
C02R C04G C04Z 120.6(8) . . ?
C02R C04G C05I 119.2(8) . . ?
C04Z C04G C05I 120.1(9) . . ?
C01U C04H H04H 120.1 . . ?
C01U C04H C04M 119.8(7) . . ?
C04M C04H H04H 120.1 . . ?
O00N C04I C04O 118.4(8) . . ?
C05C C04I O00N 120.6(8) . . ?
C05C C04I C04O 120.6(8) . . ?
C04Y C04J H04J 119.6 . . ?
C04Y C04J C057 120.8(8) . . ?
C057 C04J H04J 119.6 . . ?
C02O C04K H04K 120.0 . . ?
C04S C04K C02O 119.9(8) . . ?
C04S C04K H04K 120.0 . . ?
C043 C04M C04H 121.4(7) . . ?
C043 C04M H04M 119.3 . . ?
C04H C04M H04M 119.3 . . ?
C04F C04O C04I 118.8(8) . . ?
C04F C04O C055 118.7(8) . . ?
C04I C04O C055 122.5(8) . . ?
C033 C04P H04P 119.6 . . ?
C033 C04P C056 120.8(7) . . ?
C056 C04P H04P 119.6 . . ?
C03W C04Q H04Q 120.2 . . ?
C05A C04Q C03W 119.5(8) . . ?
C05A C04Q H04Q 120.2 . . ?
C03F C04R H04R 119.9 . . ?
C03F C04R C04S 120.1(8) . . ?
C04S C04R H04R 119.9 . . ?
C04K C04S C04R 121.4(8) . . ?
C04K C04S H04S 119.3 . . ?
C04R C04S H04S 119.3 . . ?
F00Q C04T F00V 104.5(7) . . ?
F00Q C04T F016 106.2(7) . . ?
F00Q C04T C03R 114.0(7) . . ?
F00V C04T F016 105.7(7) . . ?
F00V C04T C03R 113.2(7) . . ?
F016 C04T C03R 112.6(6) . . ?
C030 C04U H04U 120.6 . . ?
C058 C04U C030 118.9(9) . . ?
C058 C04U H04U 120.6 . . ?
C045 C04V H04V 119.6 . . ?
C045 C04V C04W 120.7(7) . . ?
C04W C04V H04V 119.6 . . ?
C03Y C04W C04V 121.1(7) . . ?
C03Y C04W H04W 119.4 . . ?
C04V C04W H04W 119.4 . . ?
C02P C04Y H04Y 119.5 . . ?
C04J C04Y C02P 121.1(9) . . ?
C04J C04Y H04Y 119.5 . . ?
C048 C04Z C04G 119.1(8) . . ?
C048 C04Z H04Z 120.4 . . ?
C04G C04Z H04Z 120.4 . . ?
C03P C050 H050 118.7 . . ?
C057 C050 C03P 122.6(9) . . ?
C057 C050 H050 118.7 . . ?
F00H C052 F00K 106.1(7) . . ?
F00H C052 C030 111.9(7) . . ?
F00K C052 C030 112.2(7) . . ?
F012 C052 F00H 107.3(7) . . ?
F012 C052 F00K 106.5(7) . . ?
F012 C052 C030 112.4(8) . . ?
C037 C053 H053 120.1 . . ?
C056 C053 C037 119.9(8) . . ?
C056 C053 H053 120.1 . . ?
C042 C054 C05M 118.2(10) . . ?
C058 C054 C042 121.6(8) . . ?
C058 C054 C05M 120.2(9) . . ?
F00Z C055 F02Z 103.1(8) . . ?
F00Z C055 C04O 113.3(8) . . ?
F02B C055 F00Z 107.8(9) . . ?
F02B C055 F02Z 105.1(9) . . ?
F02B C055 C04O 114.2(8) . . ?
F02Z C055 C04O 112.5(9) . . ?
C04P C056 H056 119.6 . . ?
C053 C056 C04P 120.8(8) . . ?
C053 C056 H056 119.6 . . ?
C04J C057 H057 120.2 . . ?
C050 C057 C04J 119.5(8) . . ?
C050 C057 H057 120.2 . . ?
C04U C058 H058 119.9 . . ?
C054 C058 C04U 120.2(8) . . ?
C054 C058 H058 119.9 . . ?
F00L C059 F00X 107.5(7) . . ?
F00L C059 F01A 106.6(7) . . ?
F00L C059 C03D 112.7(7) . . ?
F00X C059 F01A 106.3(7) . . ?
F00X C059 C03D 112.4(6) . . ?
F01A C059 C03D 111.0(7) . . ?
C04E C05A H05A 119.7 . . ?
C04Q C05A C04E 120.6(8) . . ?
C04Q C05A H05A 119.7 . . ?
F0 C05B C03Q 112.2(13) . . ?
F0 C05B F4 98.7(15) . . ?
C03Q C05B F05T 111.3(9) . . ?
F2 C05B F0 119(2) . . ?
F2 C05B C03Q 116.6(13) . . ?
F2 C05B F4 102.5(17) . . ?
F4 C05B C03Q 104.0(10) . . ?
F6 C05B C03Q 116.3(13) . . ?
F6 C05B F05T 94.0(17) . . ?
F9 C05B C03Q 118.1(17) . . ?
F9 C05B F05T 92.6(19) . . ?
F9 C05B F6 118(2) . . ?
C04I C05C H05C 120.5 . . ?
C04I C05C C05K 119.0(10) . . ?
C05K C05C H05C 120.5 . . ?
F00W C05E F015 106.6(8) . . ?
F00W C05E C03H 112.4(8) . . ?
F015 C05E C03H 113.3(7) . . ?
F01L C05E F00W 106.2(7) . . ?
F01L C05E F015 106.2(8) . . ?
F01L C05E C03H 111.6(8) . . ?
F03M C05F C02N 114.6(8) . . ?
F03M C05F F051 102.7(9) . . ?
F047 C05F C02N 114.5(7) . . ?
F047 C05F F03M 107.3(9) . . ?
F047 C05F F051 104.2(10) . . ?
F051 C05F C02N 112.3(7) . . ?
C04F C05G H05G 120.0 . . ?
C05K C05G C04F 120.1(10) . . ?
C05K C05G H05G 120.0 . . ?
F017 C05H F019 106.6(8) . . ?
F017 C05H F036 106.7(9) . . ?
F017 C05H C03X 113.2(8) . . ?
F019 C05H F036 105.9(8) . . ?
F019 C05H C03X 112.2(8) . . ?
F036 C05H C03X 111.7(8) . . ?
F05D C05I C04G 114.3(9) . . ?
F05D C05I F05J 104.2(12) . . ?
F05J C05I C04G 111.7(10) . . ?
F05P C05I C04G 115.0(10) . . ?
F05P C05I F05D 105.3(13) . . ?
F05P C05I F05J 105.2(13) . . ?
C05C C05K C11 116.7(14) . . ?
C05G C05K C05C 121.7(11) . . ?
C05G C05K C11 121.5(14) . . ?
F1 C05M F3 125(2) . . ?
F1 C05M C054 111.9(13) . . ?
F1 C05M F5 102.3(16) . . ?
F3 C05M C054 111.5(16) . . ?
F3 C05M F5 99.3(19) . . ?
C054 C05M F05U 110.2(10) . . ?
F5 C05M C054 102.9(12) . . ?
F7 C05M C054 119.8(15) . . ?
F7 C05M F05U 92(2) . . ?
F8 C05M C054 117.8(16) . . ?
F8 C05M F05U 93(2) . . ?
F8 C05M F7 116(2) . . ?
F05N C11 C05K 109.5(14) . . ?
F05S C11 C05K 114.7(16) . . ?
F05S C11 F05N 110.1(19) . . ?
F05V C11 C05K 109.6(17) . . ?
F05V C11 F05N 110.7(18) . . ?
F05V C11 F05S 102.0(17) . . ?

_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 1.676
_oxdiff_exptl_absorpt_empirical_full_min 0.662
_exptl_crystal_recrystallization_method 
'diffusion of a chloroform/hexane mixture'
