# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_111
_database_code_depnum_ccdc_archive 'CCDC 2158550'
loop_
_audit_author_name
_audit_author_address
'Mengxi Mao'
;University
China
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;
_audit_creation_date             2021-11-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H32 F6 Ir N5 P2 S4'
_chemical_formula_sum            'C50 H33 F6 Ir N5 P2 S4'
_chemical_formula_weight         1200.19
_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 0.0148 0.0070 '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 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -5.4392 5.4712 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2924 0.4247 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.5647(12)
_cell_length_b                   26.471(3)
_cell_length_c                   15.2254(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.320(4)
_cell_angle_gamma                90
_cell_volume                     4657.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    193
_cell_measurement_theta_max      53.84
_cell_measurement_theta_min      2.91
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.762
_exptl_absorpt_coefficient_mu    5.745
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2372
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24070
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.913
_diffrn_reflns_theta_min         2.915
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7422
_reflns_number_total             8405
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.721
_refine_diff_density_min         -1.376
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         8405
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.073
_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)+(0.0479P)²+2.7143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0932
_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
 C9-C12
 1.38 with sigma of 0.05
 C01S-C01F = C3-C01F = C6-C3 = C6-C01T = C01U-C01T = C01U-C01S
 1.38 with sigma of 0.05
 C12-C01F \\sim C9-C12 \\sim C9-C01T \\sim C1-C01F \\sim C1-C0AA \\sim C0AA-C01T
 with sigma of 0.02
 C01U-C01S \\sim C01S-C01F \\sim C3-C01F \\sim C6-C3 \\sim C6-C01T \\sim
C01U-C01T
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C01S \\sim C12: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C9 \\sim C01U: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C6 \\sim C0AA: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C1 \\sim C3: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(C12) \\sim Ueq, Uanis(C01S) \\sim Ueq, Uanis(C01U) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C6) \\sim Ueq,
Uanis(C0AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(H01f)=Sof(C1)=Sof(H1)=Sof(C0AA)=Sof(H0AA)=Sof(C9)=Sof(H9)=Sof(C12)=
 Sof(H12)=1-FVAR(1)
 Sof(C01S)=Sof(H01S)=Sof(H01T)=Sof(C01U)=Sof(H01U)=Sof(C3)=Sof(H3)=Sof(C6)=
 Sof(H6)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00N(H00N), C00Q(H00Q), C00W(H00W), C00Z(H00Z), C010(H010),
 C012(H012), C015(H015), C016(H016), C018(H018), C019(H019), C01A(H01A),
 C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E), C01G(H01G), C01I(H01I),
 C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O),
 C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T), C01T(H01f),
 C01U(H01U), C3(H3), C6(H6), C1(H1), C0AA(H0AA), C9(H9), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.43208(2) 0.58972(2) 0.21366(2) 0.02706(7) Uani 1 1 d . . . . .
P002 P 0.60913(8) 0.69760(3) 0.14098(6) 0.0295(2) Uani 1 1 d . . . . .
P003 P 0.46154(8) 0.71838(3) 0.28443(6) 0.0303(2) Uani 1 1 d . . . . .
S004 S 0.33476(8) 0.67211(3) 0.24012(7) 0.0373(2) Uani 1 1 d . . . . .
S005 S 0.55288(9) 0.62885(4) 0.10161(7) 0.0427(2) Uani 1 1 d . . . . .
S006 S 0.07220(10) 0.52058(4) -0.09765(8) 0.0516(3) Uani 1 1 d . . . . .
S007 S 0.77042(11) 0.59311(4) 0.56003(8) 0.0521(3) Uani 1 1 d . . . . .
N008 N 0.5411(3) 0.59485(10) 0.3228(2) 0.0307(7) Uani 1 1 d . . . . .
N009 N 0.3225(2) 0.57133(11) 0.1085(2) 0.0304(6) Uani 1 1 d . . . . .
N00A N 0.5826(3) 0.71583(11) 0.2378(2) 0.0320(7) Uani 1 1 d . . . . .
F00B F -0.0428(2) 0.53522(13) 0.41812(19) 0.0734(9) Uani 1 1 d . . . . .
F00C F 0.7664(3) 0.38969(13) 0.20083(19) 0.0743(9) Uani 1 1 d . . . . .
C00D C 0.4973(3) 0.57972(13) 0.4007(2) 0.0323(8) Uani 1 1 d . . . . .
C00E C 0.3286(3) 0.56362(12) 0.3060(2) 0.0308(8) Uani 1 1 d . . . . .
F00F F 0.7723(3) 0.44504(12) 0.2997(2) 0.0915(11) Uani 1 1 d . . . . .
C00G C 0.5800(3) 0.49325(13) 0.2281(2) 0.0302(8) Uani 1 1 d . . . . .
H00G H 0.624976 0.509136 0.273807 0.036 Uiso 1 1 calc R U . . .
C00H C 0.5738(3) 0.57784(13) 0.4759(3) 0.0348(8) Uani 1 1 d . . . . .
N00I N 0.7295(3) 0.60870(13) 0.3868(2) 0.0376(7) Uani 1 1 d . . . . .
F00J F -0.0291(2) 0.54967(15) 0.2833(2) 0.0898(11) Uani 1 1 d . . . . .
N00K N 0.1701(3) 0.59271(11) 0.0058(3) 0.0446(9) Uani 1 1 d . . . . .
C00L C 0.4876(3) 0.51962(13) 0.1873(2) 0.0296(7) Uani 1 1 d . . . . .
F00M F 0.6595(3) 0.38435(15) 0.3084(3) 0.1048(14) Uani 1 1 d . . . . .
C00N C 0.6547(3) 0.60779(14) 0.3192(3) 0.0337(8) Uani 1 1 d . . . . .
H00N H 0.682305 0.616882 0.263422 0.040 Uiso 1 1 calc R U . . .
C00O C 0.6871(4) 0.59443(13) 0.4635(3) 0.0398(10) Uani 1 1 d . . . . .
C00P C 0.6073(3) 0.44456(13) 0.2032(2) 0.0325(8) Uani 1 1 d . . . . .
C00Q C 0.2127(3) 0.54973(14) 0.2946(3) 0.0356(8) Uani 1 1 d . . . . .
H00Q H 0.179139 0.546810 0.236837 0.043 Uiso 1 1 calc R U . . .
C00R C 0.3760(3) 0.56583(13) 0.3932(2) 0.0325(8) Uani 1 1 d . . . . .
C00S C 0.4232(3) 0.49394(13) 0.1199(2) 0.0290(7) Uani 1 1 d . . . . .
C00T C 0.3281(3) 0.52265(13) 0.0789(2) 0.0300(7) Uani 1 1 d . . . . .
C00U C 0.4038(3) 0.78184(13) 0.2824(2) 0.0332(8) Uani 1 1 d . . . . .
C00V C 0.7646(3) 0.69537(14) 0.1355(3) 0.0366(9) Uani 1 1 d . . . . .
C00W C 0.2471(3) 0.60359(15) 0.0679(3) 0.0391(9) Uani 1 1 d . . . . .
H00W H 0.250452 0.637809 0.086629 0.047 Uiso 1 1 calc R U . . .
C00X C 0.7012(4) 0.41613(14) 0.2521(3) 0.0408(9) Uani 1 1 d . . . . .
F00Y F 0.0095(3) 0.47733(13) 0.3340(3) 0.1196(16) Uani 1 1 d . . . . .
C00Z C 0.8127(4) 0.68368(15) 0.0549(3) 0.0475(10) Uani 1 1 d . . . . .
H00Z H 0.764203 0.680596 0.003300 0.057 Uiso 1 1 calc R U . . .
C010 C 0.5589(4) 0.56245(15) 0.5647(3) 0.0430(9) Uani 1 1 d . . . . .
H010 H 0.488980 0.549140 0.585750 0.052 Uiso 1 1 calc R U . . .
C011 C 0.2455(3) 0.50684(13) 0.0147(2) 0.0327(8) Uani 1 1 d . . . . .
C012 C 0.3062(4) 0.55689(15) 0.4642(3) 0.0413(9) Uani 1 1 d . . . . .
H012 H 0.338374 0.559602 0.522450 0.050 Uiso 1 1 calc R U . . .
C013 C 0.1458(3) 0.54015(14) 0.3657(3) 0.0382(9) Uani 1 1 d . . . . .
C014 C 0.4943(4) 0.70901(14) 0.4007(3) 0.0426(10) Uani 1 1 d . . . . .
C015 C 0.6563(4) 0.56916(17) 0.6147(3) 0.0520(11) Uani 1 1 d . . . . .
H015 H 0.661232 0.561224 0.675613 0.062 Uiso 1 1 calc R U . . .
C016 C 0.6042(5) 0.71946(17) 0.4353(3) 0.0564(12) Uani 1 1 d . . . . .
H016 H 0.663510 0.730299 0.398276 0.068 Uiso 1 1 calc R U . . .
C017 C 0.1692(3) 0.54414(14) -0.0184(3) 0.0378(9) Uani 1 1 d . . . . .
C018 C 0.2206(4) 0.45903(16) -0.0264(3) 0.0463(10) Uani 1 1 d . . . . .
H018 H 0.262644 0.428939 -0.013286 0.056 Uiso 1 1 calc R U . . .
C019 C 0.1913(4) 0.54421(15) 0.4512(3) 0.0431(10) Uani 1 1 d . . . . .
H019 H 0.144052 0.538344 0.499745 0.052 Uiso 1 1 calc R U . . .
C01A C 0.5458(4) 0.42092(14) 0.1351(3) 0.0403(9) Uani 1 1 d . . . . .
H01A H 0.566587 0.387913 0.116989 0.048 Uiso 1 1 calc R U . . .
C01B C 0.8351(4) 0.6999(2) 0.2088(3) 0.0568(12) Uani 1 1 d . . . . .
H01B H 0.803563 0.708254 0.263643 0.068 Uiso 1 1 calc R U . . .
C01C C 0.2880(4) 0.79145(16) 0.2972(3) 0.0496(11) Uani 1 1 d . . . . .
H01C H 0.235432 0.764111 0.302185 0.060 Uiso 1 1 calc R U . . .
C01D C 0.4783(4) 0.82243(15) 0.2749(3) 0.0513(11) Uani 1 1 d . . . . .
H01D H 0.557728 0.816513 0.264922 0.062 Uiso 1 1 calc R U . . .
C01E C 0.1311(4) 0.46161(17) -0.0857(3) 0.0527(12) Uani 1 1 d . . . . .
H01E H 0.103073 0.433128 -0.118021 0.063 Uiso 1 1 calc R U . . .
C01F C 0.5616(3) 0.74427(16) 0.0607(3) 0.0420(9) Uani 1 1 d D . . . .
C01G C 0.4085(5) 0.69352(15) 0.4565(3) 0.0592(14) Uani 1 1 d . . . . .
H01G H 0.332867 0.686431 0.432938 0.071 Uiso 1 1 calc R U . . .
C01H C 0.0218(4) 0.52582(17) 0.3503(3) 0.0487(11) Uani 1 1 d . . . . .
C01I C 0.4550(3) 0.44553(14) 0.0942(3) 0.0384(9) Uani 1 1 d . . . . .
H01I H 0.412567 0.429346 0.047471 0.046 Uiso 1 1 calc R U . . .
C01J C 0.9303(4) 0.67667(17) 0.0505(4) 0.0678(16) Uani 1 1 d . . . . .
H01J H 0.963371 0.668951 -0.003988 0.081 Uiso 1 1 calc R U . . .
C01K C 0.4387(5) 0.87118(16) 0.2817(4) 0.0627(14) Uani 1 1 d . . . . .
H01K H 0.490487 0.898649 0.275143 0.075 Uiso 1 1 calc R U . . .
C01L C 0.9979(4) 0.6809(2) 0.1242(5) 0.0791(19) Uani 1 1 d . . . . .
H01L H 1.078906 0.675681 0.120777 0.095 Uiso 1 1 calc R U . . .
C01M C 0.6267(7) 0.7138(2) 0.5260(4) 0.082(2) Uani 1 1 d . . . . .
H01M H 0.701507 0.721168 0.550926 0.098 Uiso 1 1 calc R U . . .
C01N C 0.3258(5) 0.88029(17) 0.2979(3) 0.0636(15) Uani 1 1 d . . . . .
H01N H 0.299826 0.914078 0.304471 0.076 Uiso 1 1 calc R U . . .
C01O C 0.2486(4) 0.84079(17) 0.3047(3) 0.0620(13) Uani 1 1 d . . . . .
H01O H 0.169367 0.847307 0.314534 0.074 Uiso 1 1 calc R U . . .
C01P C 0.4319(8) 0.68845(18) 0.5447(4) 0.083(2) Uani 1 1 d . . . . .
H01P H 0.372495 0.678456 0.582302 0.099 Uiso 1 1 calc R U . . .
C01Q C 0.9546(5) 0.6922(3) 0.2030(4) 0.0793(18) Uani 1 1 d . . . . .
H01Q H 1.004539 0.694903 0.253915 0.095 Uiso 1 1 calc R U . . .
C01R C 0.5409(8) 0.6977(2) 0.5787(4) 0.092(3) Uani 1 1 d . . . . .
H01R H 0.557378 0.692983 0.639728 0.111 Uiso 1 1 calc R U . . .
C01S C 0.5956(12) 0.7933(3) 0.0724(8) 0.062(3) Uani 0.628(17) 1 d D U P A 1
H01S H 0.647179 0.801426 0.120485 0.074 Uiso 0.628(17) 1 calc R U P A 1
C01T C 0.4842(6) 0.8210(3) -0.0515(5) 0.103(3) Uani 1 1 d D . . . .
H01T H 0.457283 0.847067 -0.090080 0.124 Uiso 0.628(17) 1 calc R U P A 1
H01F H 0.463814 0.843849 -0.097730 0.124 Uiso 0.372(17) 1 calc R U P A 2
C01U C 0.5573(12) 0.8313(5) 0.0164(8) 0.083(3) Uani 0.628(17) 1 d D U P A 1
H01U H 0.582930 0.865006 0.026228 0.099 Uiso 0.628(17) 1 calc R U P A 1
C3 C 0.4835(10) 0.7293(5) -0.0090(7) 0.068(3) Uani 0.628(17) 1 d D U P A 1
H3 H 0.457966 0.695506 -0.017399 0.081 Uiso 0.628(17) 1 calc R U P A 1
C6 C 0.4472(12) 0.7698(5) -0.0651(9) 0.094(4) Uani 0.628(17) 1 d D U P A 1
H6 H 0.396024 0.762496 -0.113823 0.113 Uiso 0.628(17) 1 calc R U P A 1
C1 C 0.4604(13) 0.7475(7) 0.0163(12) 0.060(4) Uani 0.372(17) 1 d D U P A 2
H1 H 0.412922 0.718280 0.018698 0.072 Uiso 0.372(17) 1 calc R U P A 2
C0AA C 0.4156(17) 0.7859(7) -0.0313(14) 0.082(5) Uani 0.372(17) 1 d D U P A 2
H0AA H 0.335943 0.786693 -0.049201 0.099 Uiso 0.372(17) 1 calc R U P A 2
C9 C 0.5883(17) 0.8255(9) -0.0056(14) 0.079(5) Uani 0.372(17) 1 d D U P A 2
H9 H 0.633067 0.855285 -0.011309 0.094 Uiso 0.372(17) 1 calc R U P A 2
C12 C 0.6284(19) 0.7872(6) 0.0486(14) 0.065(4) Uani 0.372(17) 1 d D U P A 2
H12 H 0.702185 0.790080 0.077907 0.078 Uiso 0.372(17) 1 calc R U 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 S004 2.4944(9) . ?
Ir01 S005 2.4753(10) . ?
Ir01 N008 2.049(3) . ?
Ir01 N009 2.060(3) . ?
Ir01 C00E 2.006(4) . ?
Ir01 C00L 2.009(3) . ?
P002 S005 2.0157(13) . ?
P002 N00A 1.592(3) . ?
P002 C00V 1.804(4) . ?
P002 C01F 1.807(4) . ?
P003 S004 2.0062(13) . ?
P003 N00A 1.597(3) . ?
P003 C00U 1.807(4) . ?
P003 C014 1.812(4) . ?
S006 C017 1.731(4) . ?
S006 C01E 1.710(5) . ?
S007 C00O 1.726(4) . ?
S007 C015 1.711(5) . ?
N008 C00D 1.368(5) . ?
N008 C00N 1.362(5) . ?
N009 C00T 1.368(4) . ?
N009 C00W 1.353(5) . ?
F00B C01H 1.322(5) . ?
F00C C00X 1.310(5) . ?
C00D C00H 1.419(5) . ?
C00D C00R 1.450(5) . ?
C00E C00Q 1.394(5) . ?
C00E C00R 1.418(5) . ?
F00F C00X 1.319(5) . ?
C00G H00G 0.9500 . ?
C00G C00L 1.401(5) . ?
C00G C00P 1.384(5) . ?
C00H C00O 1.402(6) . ?
C00H C010 1.429(6) . ?
N00I C00N 1.317(5) . ?
N00I C00O 1.339(6) . ?
F00J C01H 1.318(5) . ?
N00K C00W 1.304(5) . ?
N00K C017 1.337(5) . ?
C00L C00S 1.417(5) . ?
F00M C00X 1.308(5) . ?
C00N H00N 0.9500 . ?
C00P C00X 1.495(5) . ?
C00P C01A 1.382(5) . ?
C00Q H00Q 0.9500 . ?
C00Q C013 1.379(5) . ?
C00R C012 1.395(5) . ?
C00S C00T 1.456(5) . ?
C00S C01I 1.393(5) . ?
C00T C011 1.403(5) . ?
C00U C01C 1.391(6) . ?
C00U C01D 1.385(5) . ?
C00V C00Z 1.403(6) . ?
C00V C01B 1.361(6) . ?
C00W H00W 0.9500 . ?
F00Y C01H 1.314(5) . ?
C00Z H00Z 0.9500 . ?
C00Z C01J 1.376(6) . ?
C010 H010 0.9500 . ?
C010 C015 1.345(6) . ?
C011 C017 1.404(5) . ?
C011 C018 1.436(5) . ?
C012 H012 0.9500 . ?
C012 C019 1.377(6) . ?
C013 C019 1.388(6) . ?
C013 C01H 1.492(5) . ?
C014 C016 1.384(6) . ?
C014 C01G 1.395(6) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C016 C01M 1.403(7) . ?
C018 H018 0.9500 . ?
C018 C01E 1.348(6) . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01A C01I 1.365(5) . ?
C01B H01B 0.9500 . ?
C01B C01Q 1.404(7) . ?
C01C H01C 0.9500 . ?
C01C C01O 1.389(6) . ?
C01D H01D 0.9500 . ?
C01D C01K 1.375(6) . ?
C01E H01E 0.9500 . ?
C01F C01S 1.365(9) . ?
C01F C3 1.422(9) . ?
C01F C1 1.330(12) . ?
C01F C12 1.390(14) . ?
C01G H01G 0.9500 . ?
C01G C01P 1.365(7) . ?
C01I H01I 0.9500 . ?
C01J H01J 0.9500 . ?
C01J C01L 1.347(8) . ?
C01K H01K 0.9500 . ?
C01K C01N 1.360(7) . ?
C01L H01L 0.9500 . ?
C01L C01Q 1.352(9) . ?
C01M H01M 0.9500 . ?
C01M C01R 1.368(10) . ?
C01N H01N 0.9500 . ?
C01N C01O 1.382(7) . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01P C01R 1.365(10) . ?
C01Q H01Q 0.9500 . ?
C01R H01R 0.9500 . ?
C01S H01S 0.9500 . ?
C01S C01U 1.381(10) . ?
C01T H01T 0.9500 . ?
C01T H01F 0.9500 . ?
C01T C01U 1.338(11) . ?
C01T C6 1.434(11) . ?
C01T C0AA 1.268(13) . ?
C01T C9 1.373(14) . ?
C01U H01U 0.9500 . ?
C3 H3 0.9500 . ?
C3 C6 1.421(10) . ?
C6 H6 0.9500 . ?
C1 H1 0.9500 . ?
C1 C0AA 1.340(13) . ?
C0AA H0AA 0.9500 . ?
C9 H9 0.9500 . ?
C9 C12 1.375(14) . ?
C12 H12 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
S005 Ir01 S004 90.94(3) . . ?
N008 Ir01 S004 94.46(8) . . ?
N008 Ir01 S005 100.70(9) . . ?
N008 Ir01 N009 170.05(10) . . ?
N009 Ir01 S004 93.72(8) . . ?
N009 Ir01 S005 84.81(9) . . ?
C00E Ir01 S004 84.37(10) . . ?
C00E Ir01 S005 175.31(10) . . ?
C00E Ir01 N008 79.59(13) . . ?
C00E Ir01 N009 95.60(13) . . ?
C00E Ir01 C00L 91.50(13) . . ?
C00L Ir01 S004 171.71(10) . . ?
C00L Ir01 S005 93.17(10) . . ?
C00L Ir01 N008 91.85(13) . . ?
C00L Ir01 N009 79.51(13) . . ?
N00A P002 S005 118.48(12) . . ?
N00A P002 C00V 106.39(18) . . ?
N00A P002 C01F 110.72(17) . . ?
C00V P002 S005 105.49(13) . . ?
C00V P002 C01F 105.53(18) . . ?
C01F P002 S005 109.29(14) . . ?
N00A P003 S004 117.81(12) . . ?
N00A P003 C00U 111.20(17) . . ?
N00A P003 C014 106.02(19) . . ?
C00U P003 S004 107.28(13) . . ?
C00U P003 C014 101.93(17) . . ?
C014 P003 S004 111.48(15) . . ?
P003 S004 Ir01 105.05(5) . . ?
P002 S005 Ir01 110.93(5) . . ?
C01E S006 C017 90.6(2) . . ?
C015 S007 C00O 90.4(2) . . ?
C00D N008 Ir01 116.5(2) . . ?
C00N N008 Ir01 123.1(3) . . ?
C00N N008 C00D 120.1(3) . . ?
C00T N009 Ir01 116.3(2) . . ?
C00W N009 Ir01 124.8(2) . . ?
C00W N009 C00T 118.8(3) . . ?
P002 N00A P003 129.03(19) . . ?
N008 C00D C00H 118.0(3) . . ?
N008 C00D C00R 113.4(3) . . ?
C00H C00D C00R 128.6(4) . . ?
C00Q C00E Ir01 127.0(3) . . ?
C00Q C00E C00R 117.4(3) . . ?
C00R C00E Ir01 115.0(3) . . ?
C00L C00G H00G 119.3 . . ?
C00P C00G H00G 119.3 . . ?
C00P C00G C00L 121.4(3) . . ?
C00D C00H C010 132.7(4) . . ?
C00O C00H C00D 115.9(4) . . ?
C00O C00H C010 111.4(4) . . ?
C00N N00I C00O 115.1(3) . . ?
C00W N00K C017 114.2(3) . . ?
C00G C00L Ir01 128.0(3) . . ?
C00G C00L C00S 116.8(3) . . ?
C00S C00L Ir01 115.2(2) . . ?
N008 C00N H00N 117.4 . . ?
N00I C00N N008 125.2(4) . . ?
N00I C00N H00N 117.4 . . ?
C00H C00O S007 111.8(3) . . ?
N00I C00O S007 122.5(3) . . ?
N00I C00O C00H 125.7(4) . . ?
C00G C00P C00X 120.1(3) . . ?
C01A C00P C00G 120.7(3) . . ?
C01A C00P C00X 119.1(3) . . ?
C00E C00Q H00Q 119.4 . . ?
C013 C00Q C00E 121.2(4) . . ?
C013 C00Q H00Q 119.4 . . ?
C00E C00R C00D 114.8(3) . . ?
C012 C00R C00D 124.8(4) . . ?
C012 C00R C00E 120.3(3) . . ?
C00L C00S C00T 115.2(3) . . ?
C01I C00S C00L 120.5(3) . . ?
C01I C00S C00T 124.3(3) . . ?
N009 C00T C00S 113.3(3) . . ?
N009 C00T C011 118.1(3) . . ?
C011 C00T C00S 128.6(3) . . ?
C01C C00U P003 121.7(3) . . ?
C01D C00U P003 119.5(3) . . ?
C01D C00U C01C 118.5(4) . . ?
C00Z C00V P002 118.6(3) . . ?
C01B C00V P002 121.6(3) . . ?
C01B C00V C00Z 119.4(4) . . ?
N009 C00W H00W 116.5 . . ?
N00K C00W N009 126.9(4) . . ?
N00K C00W H00W 116.5 . . ?
F00C C00X F00F 106.1(4) . . ?
F00C C00X C00P 113.3(4) . . ?
F00F C00X C00P 113.9(3) . . ?
F00M C00X F00C 106.5(4) . . ?
F00M C00X F00F 104.5(4) . . ?
F00M C00X C00P 111.8(3) . . ?
C00V C00Z H00Z 120.0 . . ?
C01J C00Z C00V 120.0(5) . . ?
C01J C00Z H00Z 120.0 . . ?
C00H C010 H010 124.2 . . ?
C015 C010 C00H 111.6(4) . . ?
C015 C010 H010 124.2 . . ?
C00T C011 C017 116.1(3) . . ?
C00T C011 C018 133.3(3) . . ?
C017 C011 C018 110.6(3) . . ?
C00R C012 H012 119.5 . . ?
C019 C012 C00R 121.0(4) . . ?
C019 C012 H012 119.5 . . ?
C00Q C013 C019 121.2(4) . . ?
C00Q C013 C01H 119.3(4) . . ?
C019 C013 C01H 119.5(4) . . ?
C016 C014 P003 119.9(3) . . ?
C016 C014 C01G 119.4(4) . . ?
C01G C014 P003 120.6(4) . . ?
S007 C015 H015 122.7 . . ?
C010 C015 S007 114.7(3) . . ?
C010 C015 H015 122.7 . . ?
C014 C016 H016 120.5 . . ?
C014 C016 C01M 119.0(6) . . ?
C01M C016 H016 120.5 . . ?
N00K C017 S006 122.4(3) . . ?
N00K C017 C011 125.4(4) . . ?
C011 C017 S006 112.1(3) . . ?
C011 C018 H018 123.8 . . ?
C01E C018 C011 112.5(4) . . ?
C01E C018 H018 123.8 . . ?
C012 C019 C013 118.8(4) . . ?
C012 C019 H019 120.6 . . ?
C013 C019 H019 120.6 . . ?
C00P C01A H01A 120.4 . . ?
C01I C01A C00P 119.3(3) . . ?
C01I C01A H01A 120.4 . . ?
C00V C01B H01B 120.2 . . ?
C00V C01B C01Q 119.6(5) . . ?
C01Q C01B H01B 120.2 . . ?
C00U C01C H01C 119.8 . . ?
C01O C01C C00U 120.4(4) . . ?
C01O C01C H01C 119.8 . . ?
C00U C01D H01D 119.6 . . ?
C01K C01D C00U 120.8(4) . . ?
C01K C01D H01D 119.6 . . ?
S006 C01E H01E 122.9 . . ?
C018 C01E S006 114.2(3) . . ?
C018 C01E H01E 122.9 . . ?
C01S C01F P002 118.9(6) . . ?
C01S C01F C3 122.2(8) . . ?
C3 C01F P002 118.8(5) . . ?
C1 C01F P002 128.7(8) . . ?
C1 C01F C12 111.2(12) . . ?
C12 C01F P002 119.5(9) . . ?
C014 C01G H01G 119.7 . . ?
C01P C01G C014 120.7(6) . . ?
C01P C01G H01G 119.7 . . ?
F00B C01H C013 113.5(4) . . ?
F00J C01H F00B 105.4(4) . . ?
F00J C01H C013 113.3(4) . . ?
F00Y C01H F00B 105.7(4) . . ?
F00Y C01H F00J 106.3(4) . . ?
F00Y C01H C013 111.9(4) . . ?
C00S C01I H01I 119.4 . . ?
C01A C01I C00S 121.2(4) . . ?
C01A C01I H01I 119.4 . . ?
C00Z C01J H01J 120.3 . . ?
C01L C01J C00Z 119.4(5) . . ?
C01L C01J H01J 120.3 . . ?
C01D C01K H01K 119.8 . . ?
C01N C01K C01D 120.4(5) . . ?
C01N C01K H01K 119.8 . . ?
C01J C01L H01L 118.9 . . ?
C01J C01L C01Q 122.3(5) . . ?
C01Q C01L H01L 118.9 . . ?
C016 C01M H01M 120.0 . . ?
C01R C01M C016 119.9(6) . . ?
C01R C01M H01M 120.0 . . ?
C01K C01N H01N 119.8 . . ?
C01K C01N C01O 120.5(4) . . ?
C01O C01N H01N 119.8 . . ?
C01C C01O H01O 120.3 . . ?
C01N C01O C01C 119.3(5) . . ?
C01N C01O H01O 120.3 . . ?
C01G C01P H01P 120.0 . . ?
C01R C01P C01G 119.9(6) . . ?
C01R C01P H01P 120.0 . . ?
C01B C01Q H01Q 120.4 . . ?
C01L C01Q C01B 119.3(5) . . ?
C01L C01Q H01Q 120.4 . . ?
C01M C01R H01R 119.5 . . ?
C01P C01R C01M 121.0(5) . . ?
C01P C01R H01R 119.5 . . ?
C01F C01S H01S 119.0 . . ?
C01F C01S C01U 121.9(11) . . ?
C01U C01S H01S 119.0 . . ?
C01U C01T H01T 120.7 . . ?
C01U C01T C6 118.7(9) . . ?
C6 C01T H01T 120.7 . . ?
C0AA C01T H01F 120.5 . . ?
C0AA C01T C9 118.9(14) . . ?
C9 C01T H01F 120.5 . . ?
C01S C01U H01U 119.8 . . ?
C01T C01U C01S 120.4(12) . . ?
C01T C01U H01U 119.8 . . ?
C01F C3 H3 123.1 . . ?
C6 C3 C01F 113.7(9) . . ?
C6 C3 H3 123.1 . . ?
C01T C6 H6 118.4 . . ?
C3 C6 C01T 123.1(9) . . ?
C3 C6 H6 118.4 . . ?
C01F C1 H1 115.2 . . ?
C01F C1 C0AA 129.6(16) . . ?
C0AA C1 H1 115.2 . . ?
C01T C0AA C1 117.1(16) . . ?
C01T C0AA H0AA 121.5 . . ?
C1 C0AA H0AA 121.5 . . ?
C01T C9 H9 119.7 . . ?
C01T C9 C12 120.6(18) . . ?
C12 C9 H9 119.7 . . ?
C01F C12 H12 119.8 . . ?
C9 C12 C01F 120.4(17) . . ?
C9 C12 H12 119.8 . . ?

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
Ir01 N008 C00D C00H 173.6(2) . . . . ?
Ir01 N008 C00D C00R -4.3(4) . . . . ?
Ir01 N008 C00N N00I -175.8(3) . . . . ?
Ir01 N009 C00T C00S -8.1(4) . . . . ?
Ir01 N009 C00T C011 172.3(3) . . . . ?
Ir01 N009 C00W N00K -174.3(3) . . . . ?
Ir01 C00E C00Q C013 -169.3(3) . . . . ?
Ir01 C00E C00R C00D -8.5(4) . . . . ?
Ir01 C00E C00R C012 169.2(3) . . . . ?
Ir01 C00L C00S C00T 1.1(4) . . . . ?
Ir01 C00L C00S C01I 178.5(3) . . . . ?
P002 C00V C00Z C01J -173.4(3) . . . . ?
P002 C00V C01B C01Q 172.7(4) . . . . ?
P002 C01F C01S C01U -176.3(8) . . . . ?
P002 C01F C3 C6 176.7(8) . . . . ?
P002 C01F C1 C0AA 166.9(15) . . . . ?
P002 C01F C12 C9 -173.5(14) . . . . ?
P003 C00U C01C C01O 173.0(4) . . . . ?
P003 C00U C01D C01K -173.6(4) . . . . ?
P003 C014 C016 C01M 177.6(3) . . . . ?
P003 C014 C01G C01P -177.3(3) . . . . ?
S004 P003 N00A P002 24.6(3) . . . . ?
S004 P003 C00U C01C 32.5(4) . . . . ?
S004 P003 C00U C01D -154.2(3) . . . . ?
S004 P003 C014 C016 152.4(3) . . . . ?
S004 P003 C014 C01G -30.5(3) . . . . ?
S005 P002 N00A P003 -53.3(3) . . . . ?
S005 P002 C00V C00Z 57.7(3) . . . . ?
S005 P002 C00V C01B -115.9(3) . . . . ?
S005 P002 C01F C01S -176.6(7) . . . . ?
S005 P002 C01F C3 7.7(7) . . . . ?
S005 P002 C01F C1 39.8(13) . . . . ?
S005 P002 C01F C12 -149.8(11) . . . . ?
N008 C00D C00H C00O 3.2(5) . . . . ?
N008 C00D C00H C010 -177.4(4) . . . . ?
N008 C00D C00R C00E 8.2(4) . . . . ?
N008 C00D C00R C012 -169.3(3) . . . . ?
N009 C00T C011 C017 4.8(5) . . . . ?
N009 C00T C011 C018 -175.3(4) . . . . ?
N00A P002 C00V C00Z -175.7(3) . . . . ?
N00A P002 C00V C01B 10.7(4) . . . . ?
N00A P002 C01F C01S 51.1(7) . . . . ?
N00A P002 C01F C3 -124.6(7) . . . . ?
N00A P002 C01F C1 -92.5(13) . . . . ?
N00A P002 C01F C12 78.0(12) . . . . ?
N00A P003 C00U C01C 162.7(3) . . . . ?
N00A P003 C00U C01D -24.1(4) . . . . ?
N00A P003 C014 C016 23.0(4) . . . . ?
N00A P003 C014 C01G -159.9(3) . . . . ?
C00D N008 C00N N00I -2.3(5) . . . . ?
C00D C00H C00O S007 177.3(3) . . . . ?
C00D C00H C00O N00I -4.2(6) . . . . ?
C00D C00H C010 C015 -177.6(4) . . . . ?
C00D C00R C012 C019 179.5(4) . . . . ?
C00E C00Q C013 C019 0.3(6) . . . . ?
C00E C00Q C013 C01H 179.5(4) . . . . ?
C00E C00R C012 C019 2.1(6) . . . . ?
C00G C00L C00S C00T -179.8(3) . . . . ?
C00G C00L C00S C01I -2.4(5) . . . . ?
C00G C00P C00X F00C -139.7(4) . . . . ?
C00G C00P C00X F00F -18.3(5) . . . . ?
C00G C00P C00X F00M 100.0(5) . . . . ?
C00G C00P C01A C01I -2.1(6) . . . . ?
C00H C00D C00R C00E -169.4(3) . . . . ?
C00H C00D C00R C012 13.0(6) . . . . ?
C00H C010 C015 S007 -0.7(5) . . . . ?
C00L C00G C00P C00X -175.7(3) . . . . ?
C00L C00G C00P C01A 1.9(6) . . . . ?
C00L C00S C00T N009 4.6(4) . . . . ?
C00L C00S C00T C011 -175.9(4) . . . . ?
C00L C00S C01I C01A 2.3(6) . . . . ?
C00N N008 C00D C00H -0.3(5) . . . . ?
C00N N008 C00D C00R -178.3(3) . . . . ?
C00N N00I C00O S007 -179.8(3) . . . . ?
C00N N00I C00O C00H 1.9(6) . . . . ?
C00O S007 C015 C010 -0.5(4) . . . . ?
C00O C00H C010 C015 1.9(5) . . . . ?
C00O N00I C00N N008 1.5(5) . . . . ?
C00P C00G C00L Ir01 179.3(3) . . . . ?
C00P C00G C00L C00S 0.3(5) . . . . ?
C00P C01A C01I C00S 0.0(6) . . . . ?
C00Q C00E C00R C00D 179.1(3) . . . . ?
C00Q C00E C00R C012 -3.3(5) . . . . ?
C00Q C013 C019 C012 -1.6(6) . . . . ?
C00Q C013 C01H F00B -156.9(4) . . . . ?
C00Q C013 C01H F00J -36.7(6) . . . . ?
C00Q C013 C01H F00Y 83.5(5) . . . . ?
C00R C00D C00H C00O -179.2(3) . . . . ?
C00R C00D C00H C010 0.2(7) . . . . ?
C00R C00E C00Q C013 2.1(5) . . . . ?
C00R C012 C019 C013 0.3(6) . . . . ?
C00S C00T C011 C017 -174.8(3) . . . . ?
C00S C00T C011 C018 5.2(7) . . . . ?
C00T N009 C00W N00K 5.6(6) . . . . ?
C00T C00S C01I C01A 179.4(4) . . . . ?
C00T C011 C017 S006 179.4(3) . . . . ?
C00T C011 C017 N00K 0.5(6) . . . . ?
C00T C011 C018 C01E 179.8(4) . . . . ?
C00U P003 N00A P002 -99.7(3) . . . . ?
C00U P003 C014 C016 -93.4(3) . . . . ?
C00U P003 C014 C01G 83.6(3) . . . . ?
C00U C01C C01O C01N -0.4(7) . . . . ?
C00U C01D C01K C01N 1.4(8) . . . . ?
C00V P002 N00A P003 -171.7(2) . . . . ?
C00V P002 C01F C01S -63.6(7) . . . . ?
C00V P002 C01F C3 120.7(7) . . . . ?
C00V P002 C01F C1 152.8(12) . . . . ?
C00V P002 C01F C12 -36.8(12) . . . . ?
C00V C00Z C01J C01L 0.4(7) . . . . ?
C00V C01B C01Q C01L 0.7(8) . . . . ?
C00W N009 C00T C00S 172.0(3) . . . . ?
C00W N009 C00T C011 -7.6(5) . . . . ?
C00W N00K C017 S006 178.4(3) . . . . ?
C00W N00K C017 C011 -2.8(6) . . . . ?
C00X C00P C01A C01I 175.6(4) . . . . ?
C00Z C00V C01B C01Q -0.8(7) . . . . ?
C00Z C01J C01L C01Q -0.5(8) . . . . ?
C010 C00H C00O S007 -2.2(4) . . . . ?
C010 C00H C00O N00I 176.3(4) . . . . ?
C011 C018 C01E S006 0.9(6) . . . . ?
C014 P003 N00A P002 150.2(2) . . . . ?
C014 P003 C00U C01C -84.7(4) . . . . ?
C014 P003 C00U C01D 88.6(4) . . . . ?
C014 C016 C01M C01R 0.6(7) . . . . ?
C014 C01G C01P C01R -1.1(7) . . . . ?
C015 S007 C00O C00H 1.5(3) . . . . ?
C015 S007 C00O N00I -177.0(3) . . . . ?
C016 C014 C01G C01P -0.2(6) . . . . ?
C016 C01M C01R C01P -2.0(8) . . . . ?
C017 S006 C01E C018 -1.0(4) . . . . ?
C017 N00K C00W N009 -0.3(7) . . . . ?
C017 C011 C018 C01E -0.2(5) . . . . ?
C018 C011 C017 S006 -0.5(4) . . . . ?
C018 C011 C017 N00K -179.4(4) . . . . ?
C019 C013 C01H F00B 22.3(6) . . . . ?
C019 C013 C01H F00J 142.5(4) . . . . ?
C019 C013 C01H F00Y -97.3(5) . . . . ?
C01A C00P C00X F00C 42.6(5) . . . . ?
C01A C00P C00X F00F 164.0(4) . . . . ?
C01A C00P C00X F00M -77.7(5) . . . . ?
C01B C00V C00Z C01J 0.3(6) . . . . ?
C01C C00U C01D C01K -0.2(7) . . . . ?
C01D C00U C01C C01O -0.4(7) . . . . ?
C01D C01K C01N C01O -2.1(8) . . . . ?
C01E S006 C017 N00K 179.8(4) . . . . ?
C01E S006 C017 C011 0.8(3) . . . . ?
C01F P002 N00A P003 74.1(3) . . . . ?
C01F P002 C00V C00Z -58.0(3) . . . . ?
C01F P002 C00V C01B 128.4(4) . . . . ?
C01F C01S C01U C01T 0.3(17) . . . . ?
C01F C3 C6 C01T -1.1(17) . . . . ?
C01F C1 C0AA C01T 14(3) . . . . ?
C01G C014 C016 C01M 0.5(6) . . . . ?
C01G C01P C01R C01M 2.2(8) . . . . ?
C01H C013 C019 C012 179.3(4) . . . . ?
C01I C00S C00T N009 -172.7(3) . . . . ?
C01I C00S C00T C011 6.8(6) . . . . ?
C01J C01L C01Q C01B 0.0(9) . . . . ?
C01K C01N C01O C01C 1.6(8) . . . . ?
C01S C01F C3 C6 1.1(13) . . . . ?
C01T C9 C12 C01F -3(3) . . . . ?
C01U C01T C6 C3 0.7(18) . . . . ?
C3 C01F C01S C01U -0.8(14) . . . . ?
C6 C01T C01U C01S -0.3(16) . . . . ?
C1 C01F C12 C9 -1(2) . . . . ?
C0AA C01T C9 C12 13(3) . . . . ?
C9 C01T C0AA C1 -18(3) . . . . ?
C12 C01F C1 C0AA -4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
