# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

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

data_111_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2052136'
loop_
_audit_author_name
_audit_author_address
zhujinjun
;nanjing university
China
;
_audit_update_record             
;
2020-12-23 deposited with the CCDC.	2021-05-25 downloaded from the CCDC.
;
_audit_creation_date             2020-12-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ik-py-cf3
_chemical_formula_moiety         'C59 H43 F6 Ir N4 O2'
_chemical_formula_sum            'C59 H43 F6 Ir N4 O2'
_chemical_formula_weight         1146.17
_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'
O O 0.0412 0.0250 '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                   15.4399(7)
_cell_length_b                   19.6457(9)
_cell_length_c                   18.3164(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.973(2)
_cell_angle_gamma                90
_cell_volume                     5414.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    192.99
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.664
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35473
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.866
_diffrn_reflns_theta_min         2.910
_diffrn_ambient_temperature      192.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7917
_reflns_number_total             9859
_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       ?
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.707
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         9859
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.060
_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)+(0.0511P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1089
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1A-C59 \\sim F1B-C59 \\sim F2A-C59 \\sim F2B-C59 \\sim F3A-C59 \\sim F3B-C59
 with sigma of 0.02
3. Rigid bond restraints
 F1A, F1B, F2A, F2B, F3A, F3B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(F1A) \\sim Ueq, Uanis(F1B) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F2B)
\\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F3B) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 F1B, F2B, F3B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1A, F2A, F3A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(F1B)=Sof(F2B)=Sof(F3B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C15(H15), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C28(H28),
 C30(H30), C31(H31), C34(H34), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C45(H45), C47(H47), C48(H48), C49(H49),
 C51(H51), C54(H54)
7.b Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C56(H56A,H56B,
 H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C)
;
_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
Ir1 Ir 0.61302(2) 0.19853(2) 0.41279(2) 0.02782(8) Uani 1 1 d . . . . .
F1A F 0.8481(11) 0.3170(10) 0.1648(10) 0.147(8) Uani 0.484(14) 1 d D U P A 1
F1B F 0.8901(9) 0.3316(5) 0.1930(8) 0.092(4) Uani 0.516(14) 1 d D U P A 2
F2A F 0.9470(8) 0.3159(8) 0.2577(8) 0.139(6) Uani 0.484(14) 1 d D U P A 1
F2B F 0.9514(7) 0.2396(8) 0.2347(8) 0.101(5) Uani 0.516(14) 1 d D U P A 2
F3A F 0.9158(14) 0.2179(7) 0.2017(11) 0.131(7) Uani 0.484(14) 1 d D U P A 1
F3B F 0.8305(7) 0.2443(6) 0.1466(5) 0.104(5) Uani 0.516(14) 1 d D U P A 2
F4 F 0.2489(2) 0.11609(18) 0.5510(2) 0.0889(13) Uani 1 1 d . . . . .
F5 F 0.2823(2) 0.01551(17) 0.5242(2) 0.0875(12) Uani 1 1 d . . . . .
F6 F 0.2119(2) 0.0792(2) 0.4386(2) 0.0940(13) Uani 1 1 d . . . . .
O1 O 0.49884(19) 0.23213(15) 0.33142(16) 0.0344(7) Uani 1 1 d . . . . .
O2 O 0.62608(18) 0.11845(14) 0.33797(16) 0.0341(7) Uani 1 1 d . . . . .
N1 N 0.8408(2) 0.06138(18) 0.63145(19) 0.0321(8) Uani 1 1 d . . . . .
N2 N 0.7006(2) 0.24142(18) 0.36035(19) 0.0329(8) Uani 1 1 d . . . . .
N3 N 0.6273(2) 0.43711(18) 0.5655(2) 0.0375(9) Uani 1 1 d . . . . .
N4 N 0.5164(2) 0.15172(17) 0.45164(17) 0.0268(7) Uani 1 1 d . . . . .
C1 C 0.7419(3) 0.1283(2) 0.5472(2) 0.0279(9) Uani 1 1 d . . . . .
C2 C 0.7830(3) 0.2119(2) 0.3774(3) 0.0374(11) Uani 1 1 d . . . . .
C3 C 0.7242(3) 0.1638(2) 0.4793(2) 0.0309(9) Uani 1 1 d . . . . .
C4 C 0.5898(3) 0.2712(2) 0.4824(2) 0.0286(9) Uani 1 1 d . . . . .
C5 C 0.5048(3) 0.2619(2) 0.5018(2) 0.0277(9) Uani 1 1 d . . . . .
C6 C 0.4659(3) 0.1946(2) 0.4842(2) 0.0291(9) Uani 1 1 d . . . . .
C7 C 0.6996(3) 0.1046(2) 0.6076(2) 0.0294(9) Uani 1 1 d . . . . .
C8 C 0.4904(3) 0.0868(2) 0.4364(2) 0.0324(10) Uani 1 1 d . . . . .
H8 H 0.526419 0.057707 0.414308 0.039 Uiso 1 1 calc R U . . .
C9 C 0.7063(3) 0.4367(2) 0.5403(2) 0.0352(10) Uani 1 1 d . . . . .
C10 C 0.5038(3) 0.3713(2) 0.5600(2) 0.0333(10) Uani 1 1 d . . . . .
C11 C 0.7616(3) 0.0622(2) 0.6568(2) 0.0318(9) Uani 1 1 d . . . . .
C12 C 0.5760(3) 0.1082(2) 0.2737(2) 0.0355(10) Uani 1 1 d . . . . .
C13 C 0.9268(3) 0.0334(2) 0.6419(2) 0.0371(11) Uani 1 1 d . . . . .
C14 C 0.5872(3) 0.3752(2) 0.5464(2) 0.0349(10) Uani 1 1 d . . . . .
C15 C 0.4607(3) 0.3101(2) 0.5373(2) 0.0312(10) Uani 1 1 d . . . . .
H15 H 0.403211 0.301091 0.545554 0.037 Uiso 1 1 calc R U . . .
C16 C 0.8266(3) 0.1004(2) 0.5682(2) 0.0320(10) Uani 1 1 d . . . . .
C17 C 0.6343(3) 0.3320(2) 0.5097(2) 0.0305(9) Uani 1 1 d . . . . .
C18 C 0.7995(3) 0.1699(2) 0.4443(2) 0.0333(10) Uani 1 1 d . . . . .
C19 C 0.7146(3) 0.3720(2) 0.5066(2) 0.0330(10) Uani 1 1 d . . . . .
C20 C 0.4876(3) 0.4387(2) 0.5889(2) 0.0358(10) Uani 1 1 d . . . . .
C21 C 0.6189(3) 0.1169(2) 0.6268(2) 0.0362(10) Uani 1 1 d . . . . .
H21 H 0.577137 0.147160 0.597487 0.043 Uiso 1 1 calc R U . . .
C22 C 0.4136(3) 0.0613(2) 0.4517(2) 0.0350(10) Uani 1 1 d . . . . .
H22 H 0.396724 0.015253 0.440753 0.042 Uiso 1 1 calc R U . . .
C23 C 0.8410(3) 0.2234(3) 0.3300(3) 0.0473(12) Uani 1 1 d . . . . .
H23 H 0.897306 0.201580 0.339726 0.057 Uiso 1 1 calc R U . . .
C24 C 0.3878(3) 0.1702(2) 0.5001(2) 0.0333(10) Uani 1 1 d . . . . .
H24 H 0.352335 0.199467 0.522605 0.040 Uiso 1 1 calc R U . . .
C25 C 0.3615(3) 0.1045(2) 0.4837(2) 0.0364(10) Uani 1 1 d . . . . .
C26 C 0.7902(3) 0.3601(2) 0.4806(3) 0.0412(11) Uani 1 1 d . . . . .
H26 H 0.799488 0.317222 0.459547 0.049 Uiso 1 1 calc R U . . .
C27 C 0.9654(3) 0.0594(2) 0.5841(3) 0.0403(11) Uani 1 1 d . . . . .
C28 C 0.5705(3) 0.5461(2) 0.6112(3) 0.0427(11) Uani 1 1 d . . . . .
H28 H 0.622815 0.571939 0.612289 0.051 Uiso 1 1 calc R U . . .
C29 C 0.5648(3) 0.4786(2) 0.5904(2) 0.0351(10) Uani 1 1 d . . . . .
C30 C 0.7423(3) 0.0300(2) 0.7183(2) 0.0400(11) Uani 1 1 d . . . . .
H30 H 0.783684 0.000293 0.749000 0.048 Uiso 1 1 calc R U . . .
C31 C 0.8532(3) 0.4119(3) 0.4856(3) 0.0474(12) Uani 1 1 d . . . . .
H31 H 0.905002 0.403891 0.467121 0.057 Uiso 1 1 calc R U . . .
C32 C 0.3686(3) 0.2234(3) 0.2343(3) 0.0497(13) Uani 1 1 d . . . . .
C33 C 0.8994(3) 0.1026(2) 0.5359(2) 0.0348(10) Uani 1 1 d . . . . .
C34 C 0.6788(4) 0.2857(2) 0.3022(3) 0.0439(12) Uani 1 1 d . . . . .
H34 H 0.622671 0.307738 0.292838 0.053 Uiso 1 1 calc R U . . .
C35 C 0.4612(3) 0.1986(2) 0.2736(3) 0.0371(11) Uani 1 1 d . . . . .
C36 C 1.0517(3) 0.0394(3) 0.5831(3) 0.0542(14) Uani 1 1 d . . . . .
H36 H 1.079783 0.056364 0.545610 0.065 Uiso 1 1 calc R U . . .
C37 C 0.4959(4) 0.5749(3) 0.6306(3) 0.0500(13) Uani 1 1 d . . . . .
H37 H 0.497026 0.621579 0.644443 0.060 Uiso 1 1 calc R U . . .
C38 C 0.5994(3) 0.0853(3) 0.6884(3) 0.0439(12) Uani 1 1 d . . . . .
H38 H 0.543356 0.092851 0.700177 0.053 Uiso 1 1 calc R U . . .
C39 C 0.6123(3) 0.0535(3) 0.2282(3) 0.0465(12) Uani 1 1 d . . . . .
C40 C 0.8845(3) 0.1401(2) 0.4706(3) 0.0418(11) Uani 1 1 d . . . . .
H40 H 0.930134 0.145790 0.443855 0.050 Uiso 1 1 calc R U . . .
C41 C 0.4161(3) 0.4689(2) 0.6093(2) 0.0405(11) Uani 1 1 d . . . . .
H41 H 0.363897 0.443315 0.609032 0.049 Uiso 1 1 calc R U . . .
C42 C 0.7690(3) 0.4874(3) 0.5458(3) 0.0445(12) Uani 1 1 d . . . . .
H42 H 0.762126 0.529863 0.568685 0.053 Uiso 1 1 calc R U . . .
C43 C 0.8425(3) 0.4741(3) 0.5164(3) 0.0494(13) Uani 1 1 d . . . . .
H43 H 0.886028 0.508483 0.517705 0.059 Uiso 1 1 calc R U . . .
C44 C 0.4973(3) 0.1419(2) 0.2437(3) 0.0430(12) Uani 1 1 d . . . . .
H44 H 0.463607 0.124756 0.197437 0.052 Uiso 1 1 calc R U . . .
C45 C 0.4205(3) 0.5367(3) 0.6300(2) 0.0453(12) Uani 1 1 d . . . . .
H45 H 0.371050 0.557333 0.644015 0.054 Uiso 1 1 calc R U . . .
C46 C 0.8170(4) 0.2659(3) 0.2700(3) 0.0556(14) Uani 1 1 d . . . . .
C47 C 0.9706(3) -0.0107(3) 0.6958(3) 0.0491(13) Uani 1 1 d . . . . .
H47 H 0.943747 -0.027660 0.733978 0.059 Uiso 1 1 calc R U . . .
C48 C 0.6601(3) 0.0431(3) 0.7330(3) 0.0471(12) Uani 1 1 d . . . . .
H48 H 0.644861 0.022210 0.775198 0.057 Uiso 1 1 calc R U . . .
C49 C 1.0958(3) -0.0048(3) 0.6363(3) 0.0649(17) Uani 1 1 d . . . . .
H49 H 1.154311 -0.018882 0.635040 0.078 Uiso 1 1 calc R U . . .
C50 C 0.2759(4) 0.0795(3) 0.5000(4) 0.0589(16) Uani 1 1 d . . . . .
C51 C 0.7358(4) 0.2991(3) 0.2572(3) 0.0552(15) Uani 1 1 d . . . . .
H51 H 0.720044 0.330929 0.217304 0.066 Uiso 1 1 calc R U . . .
C52 C 0.6958(4) 0.0824(3) 0.2088(3) 0.0638(16) Uani 1 1 d . . . . .
H52A H 0.680386 0.122932 0.177407 0.096 Uiso 1 1 calc R U . . .
H52B H 0.722080 0.048079 0.181423 0.096 Uiso 1 1 calc R U . . .
H52C H 0.738677 0.094661 0.254932 0.096 Uiso 1 1 calc R U . . .
C53 C 0.6388(4) -0.0094(3) 0.2789(4) 0.0738(18) Uani 1 1 d . . . . .
H53A H 0.684439 0.003590 0.323058 0.111 Uiso 1 1 calc R U . . .
H53B H 0.662311 -0.044744 0.250931 0.111 Uiso 1 1 calc R U . . .
H53C H 0.586485 -0.026824 0.294761 0.111 Uiso 1 1 calc R U . . .
C54 C 1.0566(4) -0.0293(3) 0.6917(3) 0.0599(16) Uani 1 1 d . . . . .
H54 H 1.089131 -0.059633 0.728118 0.072 Uiso 1 1 calc R U . . .
C55 C 0.3430(4) 0.2872(3) 0.2697(4) 0.084(2) Uani 1 1 d . . . . .
H55A H 0.348592 0.279589 0.323387 0.126 Uiso 1 1 calc R U . . .
H55B H 0.281397 0.299071 0.246247 0.126 Uiso 1 1 calc R U . . .
H55C H 0.382396 0.324463 0.262359 0.126 Uiso 1 1 calc R U . . .
C56 C 0.5465(4) 0.0319(4) 0.1584(4) 0.081(2) Uani 1 1 d . . . . .
H56A H 0.491551 0.016591 0.171556 0.121 Uiso 1 1 calc R U . . .
H56B H 0.571660 -0.005432 0.134318 0.121 Uiso 1 1 calc R U . . .
H56C H 0.533451 0.070528 0.123786 0.121 Uiso 1 1 calc R U . . .
C57 C 0.3663(5) 0.2392(4) 0.1532(4) 0.118(4) Uani 1 1 d . . . . .
H57A H 0.415507 0.269860 0.150209 0.178 Uiso 1 1 calc R U . . .
H57B H 0.309752 0.261155 0.130234 0.178 Uiso 1 1 calc R U . . .
H57C H 0.372252 0.196883 0.126385 0.178 Uiso 1 1 calc R U . . .
C58 C 0.3027(4) 0.1659(4) 0.2375(6) 0.126(4) Uani 1 1 d . . . . .
H58A H 0.318421 0.125860 0.211324 0.188 Uiso 1 1 calc R U . . .
H58B H 0.242502 0.180804 0.213441 0.188 Uiso 1 1 calc R U . . .
H58C H 0.304977 0.154181 0.289953 0.188 Uiso 1 1 calc R U . . .
C59 C 0.8768(5) 0.2724(4) 0.2171(5) 0.097(3) Uani 1 1 d 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 O1 2.141(3) . ?
Ir1 O2 2.126(3) . ?
Ir1 N2 2.011(3) . ?
Ir1 N4 2.013(3) . ?
Ir1 C3 1.989(4) . ?
Ir1 C4 1.999(4) . ?
F1A C59 1.301(12) . ?
F1B C59 1.277(10) . ?
F2A C59 1.448(11) . ?
F2B C59 1.295(10) . ?
F3A C59 1.290(12) . ?
F3B C59 1.438(10) . ?
F4 C50 1.318(6) . ?
F5 C50 1.329(6) . ?
F6 C50 1.320(7) . ?
O1 C35 1.272(5) . ?
O2 C12 1.272(5) . ?
N1 C11 1.402(5) . ?
N1 C13 1.410(5) . ?
N1 C16 1.364(5) . ?
N2 C2 1.369(6) . ?
N2 C34 1.357(6) . ?
N3 C9 1.398(5) . ?
N3 C14 1.374(5) . ?
N3 C29 1.414(5) . ?
N4 C6 1.372(5) . ?
N4 C8 1.347(5) . ?
C1 C3 1.399(6) . ?
C1 C7 1.481(5) . ?
C1 C16 1.390(6) . ?
C2 C18 1.452(6) . ?
C2 C23 1.398(6) . ?
C3 C18 1.453(5) . ?
C4 C5 1.445(6) . ?
C4 C17 1.412(6) . ?
C5 C6 1.459(5) . ?
C5 C15 1.408(6) . ?
C6 C24 1.388(6) . ?
C7 C11 1.426(6) . ?
C7 C21 1.390(6) . ?
C8 H8 0.9500 . ?
C8 C22 1.372(6) . ?
C9 C19 1.431(6) . ?
C9 C42 1.378(6) . ?
C10 C14 1.368(6) . ?
C10 C15 1.392(6) . ?
C10 C20 1.467(6) . ?
C11 C30 1.382(6) . ?
C12 C39 1.539(6) . ?
C12 C44 1.385(6) . ?
C13 C27 1.422(6) . ?
C13 C47 1.372(6) . ?
C14 C17 1.385(6) . ?
C15 H15 0.9500 . ?
C16 C33 1.384(6) . ?
C17 C19 1.480(6) . ?
C18 C40 1.419(6) . ?
C19 C26 1.378(6) . ?
C20 C29 1.422(6) . ?
C20 C41 1.377(6) . ?
C21 H21 0.9500 . ?
C21 C38 1.378(6) . ?
C22 H22 0.9500 . ?
C22 C25 1.388(6) . ?
C23 H23 0.9500 . ?
C23 C46 1.364(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.365(6) . ?
C25 C50 1.501(6) . ?
C26 H26 0.9500 . ?
C26 C31 1.397(6) . ?
C27 C33 1.461(6) . ?
C27 C36 1.393(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.376(6) . ?
C28 C37 1.400(7) . ?
C30 H30 0.9500 . ?
C30 C48 1.380(6) . ?
C31 H31 0.9500 . ?
C31 C43 1.371(7) . ?
C32 C35 1.529(6) . ?
C32 C55 1.503(7) . ?
C32 C57 1.511(8) . ?
C32 C58 1.530(8) . ?
C33 C40 1.380(6) . ?
C34 H34 0.9500 . ?
C34 C51 1.360(7) . ?
C35 C44 1.411(6) . ?
C36 H36 0.9500 . ?
C36 C49 1.367(8) . ?
C37 H37 0.9500 . ?
C37 C45 1.383(7) . ?
C38 H38 0.9500 . ?
C38 C48 1.374(7) . ?
C39 C52 1.523(7) . ?
C39 C53 1.543(8) . ?
C39 C56 1.505(7) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C41 C45 1.382(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(7) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C51 1.386(8) . ?
C46 C59 1.487(8) . ?
C47 H47 0.9500 . ?
C47 C54 1.396(7) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C49 C54 1.380(8) . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 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
O2 Ir1 O1 87.81(11) . . ?
N2 Ir1 O1 94.30(13) . . ?
N2 Ir1 O2 80.26(12) . . ?
N2 Ir1 N4 172.35(13) . . ?
N4 Ir1 O1 80.05(12) . . ?
N4 Ir1 O2 94.30(12) . . ?
C3 Ir1 O1 173.90(14) . . ?
C3 Ir1 O2 86.97(14) . . ?
C3 Ir1 N2 81.71(15) . . ?
C3 Ir1 N4 103.49(15) . . ?
C3 Ir1 C4 96.20(16) . . ?
C4 Ir1 O1 89.23(14) . . ?
C4 Ir1 O2 175.01(13) . . ?
C4 Ir1 N2 103.98(15) . . ?
C4 Ir1 N4 81.22(15) . . ?
C35 O1 Ir1 124.8(3) . . ?
C12 O2 Ir1 126.1(3) . . ?
C11 N1 C13 145.5(4) . . ?
C16 N1 C11 106.7(3) . . ?
C16 N1 C13 107.5(3) . . ?
C2 N2 Ir1 113.8(3) . . ?
C34 N2 Ir1 124.7(3) . . ?
C34 N2 C2 120.2(4) . . ?
C9 N3 C29 144.9(4) . . ?
C14 N3 C9 106.6(4) . . ?
C14 N3 C29 107.0(4) . . ?
C6 N4 Ir1 114.3(3) . . ?
C8 N4 Ir1 124.7(3) . . ?
C8 N4 C6 119.9(3) . . ?
C3 C1 C7 142.3(4) . . ?
C16 C1 C3 115.3(4) . . ?
C16 C1 C7 102.3(4) . . ?
N2 C2 C18 114.3(4) . . ?
N2 C2 C23 118.8(4) . . ?
C23 C2 C18 126.8(5) . . ?
C1 C3 Ir1 133.2(3) . . ?
C1 C3 C18 114.7(4) . . ?
C18 C3 Ir1 111.6(3) . . ?
C5 C4 Ir1 111.7(3) . . ?
C17 C4 Ir1 133.4(3) . . ?
C17 C4 C5 114.5(4) . . ?
C4 C5 C6 114.3(4) . . ?
C15 C5 C4 126.1(4) . . ?
C15 C5 C6 119.6(4) . . ?
N4 C6 C5 114.0(4) . . ?
N4 C6 C24 119.0(4) . . ?
C24 C6 C5 127.0(4) . . ?
C11 C7 C1 108.0(3) . . ?
C21 C7 C1 134.8(4) . . ?
C21 C7 C11 117.1(4) . . ?
N4 C8 H8 118.8 . . ?
N4 C8 C22 122.4(4) . . ?
C22 C8 H8 118.8 . . ?
N3 C9 C19 108.5(4) . . ?
C42 C9 N3 128.6(4) . . ?
C42 C9 C19 123.0(4) . . ?
C14 C10 C15 113.6(4) . . ?
C14 C10 C20 105.0(4) . . ?
C15 C10 C20 141.1(4) . . ?
N1 C11 C7 108.0(3) . . ?
C30 C11 N1 128.9(4) . . ?
C30 C11 C7 123.1(4) . . ?
O2 C12 C39 113.1(4) . . ?
O2 C12 C44 126.0(4) . . ?
C44 C12 C39 120.8(4) . . ?
N1 C13 C27 107.4(4) . . ?
C47 C13 N1 129.8(4) . . ?
C47 C13 C27 122.8(4) . . ?
N3 C14 C17 114.3(4) . . ?
C10 C14 N3 113.0(4) . . ?
C10 C14 C17 132.2(4) . . ?
C5 C15 H15 121.0 . . ?
C10 C15 C5 118.1(4) . . ?
C10 C15 H15 121.0 . . ?
N1 C16 C1 114.8(4) . . ?
N1 C16 C33 112.9(4) . . ?
C33 C16 C1 132.3(4) . . ?
C4 C17 C19 141.3(4) . . ?
C14 C17 C4 115.1(4) . . ?
C14 C17 C19 103.2(4) . . ?
C2 C18 C3 114.3(4) . . ?
C40 C18 C2 119.7(4) . . ?
C40 C18 C3 126.0(4) . . ?
C9 C19 C17 107.4(4) . . ?
C26 C19 C9 117.7(4) . . ?
C26 C19 C17 134.9(4) . . ?
C29 C20 C10 107.2(4) . . ?
C41 C20 C10 134.3(4) . . ?
C41 C20 C29 118.4(4) . . ?
C7 C21 H21 120.0 . . ?
C38 C21 C7 120.1(4) . . ?
C38 C21 H21 120.0 . . ?
C8 C22 H22 120.9 . . ?
C8 C22 C25 118.1(4) . . ?
C25 C22 H22 120.9 . . ?
C2 C23 H23 119.9 . . ?
C46 C23 C2 120.2(5) . . ?
C46 C23 H23 119.9 . . ?
C6 C24 H24 119.6 . . ?
C25 C24 C6 120.7(4) . . ?
C25 C24 H24 119.6 . . ?
C22 C25 C50 120.2(4) . . ?
C24 C25 C22 119.9(4) . . ?
C24 C25 C50 119.9(4) . . ?
C19 C26 H26 120.5 . . ?
C19 C26 C31 119.0(5) . . ?
C31 C26 H26 120.5 . . ?
C13 C27 C33 107.8(4) . . ?
C36 C27 C13 118.1(5) . . ?
C36 C27 C33 134.1(5) . . ?
C29 C28 H28 121.5 . . ?
C29 C28 C37 117.0(5) . . ?
C37 C28 H28 121.5 . . ?
N3 C29 C20 107.7(4) . . ?
C28 C29 N3 129.7(4) . . ?
C28 C29 C20 122.6(4) . . ?
C11 C30 H30 121.6 . . ?
C48 C30 C11 116.7(4) . . ?
C48 C30 H30 121.6 . . ?
C26 C31 H31 119.0 . . ?
C43 C31 C26 122.1(5) . . ?
C43 C31 H31 119.0 . . ?
C35 C32 C58 107.8(4) . . ?
C55 C32 C35 111.8(4) . . ?
C55 C32 C57 107.6(5) . . ?
C55 C32 C58 110.9(6) . . ?
C57 C32 C35 109.9(5) . . ?
C57 C32 C58 108.7(6) . . ?
C16 C33 C27 104.3(4) . . ?
C40 C33 C16 113.3(4) . . ?
C40 C33 C27 142.3(4) . . ?
N2 C34 H34 119.3 . . ?
N2 C34 C51 121.4(5) . . ?
C51 C34 H34 119.3 . . ?
O1 C35 C32 115.5(4) . . ?
O1 C35 C44 125.9(4) . . ?
C44 C35 C32 118.6(4) . . ?
C27 C36 H36 120.2 . . ?
C49 C36 C27 119.6(5) . . ?
C49 C36 H36 120.2 . . ?
C28 C37 H37 119.4 . . ?
C45 C37 C28 121.1(5) . . ?
C45 C37 H37 119.4 . . ?
C21 C38 H38 119.5 . . ?
C48 C38 C21 120.9(4) . . ?
C48 C38 H38 119.5 . . ?
C12 C39 C53 108.3(4) . . ?
C52 C39 C12 107.3(4) . . ?
C52 C39 C53 108.3(4) . . ?
C56 C39 C12 113.5(4) . . ?
C56 C39 C52 110.5(5) . . ?
C56 C39 C53 108.8(5) . . ?
C18 C40 H40 120.8 . . ?
C33 C40 C18 118.4(4) . . ?
C33 C40 H40 120.8 . . ?
C20 C41 H41 120.1 . . ?
C20 C41 C45 119.8(5) . . ?
C45 C41 H41 120.1 . . ?
C9 C42 H42 121.3 . . ?
C9 C42 C43 117.3(5) . . ?
C43 C42 H42 121.3 . . ?
C31 C43 C42 120.9(4) . . ?
C31 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C12 C44 C35 127.7(4) . . ?
C12 C44 H44 116.1 . . ?
C35 C44 H44 116.1 . . ?
C37 C45 H45 119.5 . . ?
C41 C45 C37 121.0(5) . . ?
C41 C45 H45 119.5 . . ?
C23 C46 C51 119.8(5) . . ?
C23 C46 C59 118.8(5) . . ?
C51 C46 C59 121.3(5) . . ?
C13 C47 H47 121.7 . . ?
C13 C47 C54 116.6(5) . . ?
C54 C47 H47 121.7 . . ?
C30 C48 H48 119.0 . . ?
C38 C48 C30 122.0(4) . . ?
C38 C48 H48 119.0 . . ?
C36 C49 H49 119.5 . . ?
C36 C49 C54 121.0(5) . . ?
C54 C49 H49 119.5 . . ?
F4 C50 F5 106.9(5) . . ?
F4 C50 F6 108.2(5) . . ?
F4 C50 C25 113.2(4) . . ?
F5 C50 C25 111.9(5) . . ?
F6 C50 F5 105.4(4) . . ?
F6 C50 C25 110.8(5) . . ?
C34 C51 C46 119.3(5) . . ?
C34 C51 H51 120.4 . . ?
C46 C51 H51 120.4 . . ?
C39 C52 H52A 109.5 . . ?
C39 C52 H52B 109.5 . . ?
C39 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C39 C53 H53A 109.5 . . ?
C39 C53 H53B 109.5 . . ?
C39 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C47 C54 H54 119.1 . . ?
C49 C54 C47 121.9(5) . . ?
C49 C54 H54 119.1 . . ?
C32 C55 H55A 109.5 . . ?
C32 C55 H55B 109.5 . . ?
C32 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C39 C56 H56A 109.5 . . ?
C39 C56 H56B 109.5 . . ?
C39 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C32 C57 H57A 109.5 . . ?
C32 C57 H57B 109.5 . . ?
C32 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C32 C58 H58A 109.5 . . ?
C32 C58 H58B 109.5 . . ?
C32 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
F1A C59 F2A 94.2(12) . . ?
F1A C59 C46 112.2(10) . . ?
F1B C59 F2B 109.6(11) . . ?
F1B C59 F3B 97.3(9) . . ?
F1B C59 C46 118.3(8) . . ?
F2A C59 C46 102.6(7) . . ?
F2B C59 F3B 105.5(11) . . ?
F2B C59 C46 116.3(8) . . ?
F3A C59 F1A 119.8(14) . . ?
F3A C59 F2A 105.6(13) . . ?
F3A C59 C46 117.4(10) . . ?
F3B C59 C46 107.2(7) . . ?

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 O1 C35 C32 165.3(3) . . . . ?
Ir1 O1 C35 C44 -14.8(6) . . . . ?
Ir1 O2 C12 C39 170.3(3) . . . . ?
Ir1 O2 C12 C44 -8.4(6) . . . . ?
Ir1 N2 C2 C18 -16.9(5) . . . . ?
Ir1 N2 C2 C23 162.1(3) . . . . ?
Ir1 N2 C34 C51 -162.8(4) . . . . ?
Ir1 N4 C6 C5 -14.9(4) . . . . ?
Ir1 N4 C6 C24 168.1(3) . . . . ?
Ir1 N4 C8 C22 -167.0(3) . . . . ?
Ir1 C3 C18 C2 12.4(5) . . . . ?
Ir1 C3 C18 C40 -168.9(4) . . . . ?
Ir1 C4 C5 C6 15.5(4) . . . . ?
Ir1 C4 C5 C15 -167.0(3) . . . . ?
Ir1 C4 C17 C14 168.2(3) . . . . ?
Ir1 C4 C17 C19 -2.8(9) . . . . ?
O1 C35 C44 C12 5.8(8) . . . . ?
O2 C12 C39 C52 -68.0(5) . . . . ?
O2 C12 C39 C53 48.7(5) . . . . ?
O2 C12 C39 C56 169.6(5) . . . . ?
O2 C12 C44 C35 7.4(8) . . . . ?
N1 C11 C30 C48 176.0(4) . . . . ?
N1 C13 C27 C33 -1.9(5) . . . . ?
N1 C13 C27 C36 179.3(4) . . . . ?
N1 C13 C47 C54 -179.7(5) . . . . ?
N1 C16 C33 C27 0.8(5) . . . . ?
N1 C16 C33 C40 178.0(4) . . . . ?
N2 C2 C18 C3 2.9(6) . . . . ?
N2 C2 C18 C40 -175.9(4) . . . . ?
N2 C2 C23 C46 3.0(7) . . . . ?
N2 C34 C51 C46 1.2(8) . . . . ?
N3 C9 C19 C17 1.9(5) . . . . ?
N3 C9 C19 C26 -177.5(4) . . . . ?
N3 C9 C42 C43 179.6(4) . . . . ?
N3 C14 C17 C4 -173.4(4) . . . . ?
N3 C14 C17 C19 0.8(5) . . . . ?
N4 C6 C24 C25 0.0(6) . . . . ?
N4 C8 C22 C25 0.3(6) . . . . ?
C1 C3 C18 C2 -174.8(4) . . . . ?
C1 C3 C18 C40 3.9(6) . . . . ?
C1 C7 C11 N1 2.7(5) . . . . ?
C1 C7 C11 C30 -178.2(4) . . . . ?
C1 C7 C21 C38 179.7(4) . . . . ?
C1 C16 C33 C27 -176.8(5) . . . . ?
C1 C16 C33 C40 0.4(7) . . . . ?
C2 N2 C34 C51 3.5(7) . . . . ?
C2 C18 C40 C33 177.5(4) . . . . ?
C2 C23 C46 C51 1.7(8) . . . . ?
C2 C23 C46 C59 -174.7(6) . . . . ?
C3 C1 C7 C11 172.8(5) . . . . ?
C3 C1 C7 C21 -10.6(9) . . . . ?
C3 C1 C16 N1 -175.1(4) . . . . ?
C3 C1 C16 C33 2.5(7) . . . . ?
C3 C18 C40 C33 -1.1(7) . . . . ?
C4 C5 C6 N4 -0.5(5) . . . . ?
C4 C5 C6 C24 176.2(4) . . . . ?
C4 C5 C15 C10 -3.7(6) . . . . ?
C4 C17 C19 C9 170.1(5) . . . . ?
C4 C17 C19 C26 -10.7(10) . . . . ?
C5 C4 C17 C14 -4.0(5) . . . . ?
C5 C4 C17 C19 -175.1(5) . . . . ?
C5 C6 C24 C25 -176.6(4) . . . . ?
C6 N4 C8 C22 0.6(6) . . . . ?
C6 C5 C15 C10 173.7(4) . . . . ?
C6 C24 C25 C22 0.9(7) . . . . ?
C6 C24 C25 C50 -178.8(5) . . . . ?
C7 C1 C3 Ir1 -8.6(9) . . . . ?
C7 C1 C3 C18 -179.4(5) . . . . ?
C7 C1 C16 N1 1.9(5) . . . . ?
C7 C1 C16 C33 179.5(5) . . . . ?
C7 C11 C30 C48 -2.9(7) . . . . ?
C7 C21 C38 C48 2.1(7) . . . . ?
C8 N4 C6 C5 176.3(4) . . . . ?
C8 N4 C6 C24 -0.7(6) . . . . ?
C8 C22 C25 C24 -1.0(7) . . . . ?
C8 C22 C25 C50 178.6(5) . . . . ?
C9 N3 C14 C10 -172.9(4) . . . . ?
C9 N3 C14 C17 0.3(5) . . . . ?
C9 N3 C29 C20 165.9(5) . . . . ?
C9 N3 C29 C28 -12.4(9) . . . . ?
C9 C19 C26 C31 -2.3(6) . . . . ?
C9 C42 C43 C31 -2.1(7) . . . . ?
C10 C14 C17 C4 -1.8(7) . . . . ?
C10 C14 C17 C19 172.4(5) . . . . ?
C10 C20 C29 N3 -1.7(5) . . . . ?
C10 C20 C29 C28 176.7(4) . . . . ?
C10 C20 C41 C45 -175.4(5) . . . . ?
C11 N1 C13 C27 176.2(5) . . . . ?
C11 N1 C13 C47 -3.8(10) . . . . ?
C11 N1 C16 C1 -0.3(5) . . . . ?
C11 N1 C16 C33 -178.4(4) . . . . ?
C11 C7 C21 C38 -4.0(6) . . . . ?
C11 C30 C48 C38 0.7(7) . . . . ?
C13 N1 C11 C7 -175.4(5) . . . . ?
C13 N1 C11 C30 5.6(9) . . . . ?
C13 N1 C16 C1 176.0(4) . . . . ?
C13 N1 C16 C33 -2.0(5) . . . . ?
C13 C27 C33 C16 0.7(5) . . . . ?
C13 C27 C33 C40 -175.1(6) . . . . ?
C13 C27 C36 C49 1.0(7) . . . . ?
C13 C47 C54 C49 -0.1(8) . . . . ?
C14 N3 C9 C19 -1.4(5) . . . . ?
C14 N3 C9 C42 179.4(5) . . . . ?
C14 N3 C29 C20 2.8(5) . . . . ?
C14 N3 C29 C28 -175.5(5) . . . . ?
C14 C10 C15 C5 -2.2(6) . . . . ?
C14 C10 C20 C29 0.0(5) . . . . ?
C14 C10 C20 C41 176.0(5) . . . . ?
C14 C17 C19 C9 -1.6(5) . . . . ?
C14 C17 C19 C26 177.6(5) . . . . ?
C15 C5 C6 N4 -178.2(4) . . . . ?
C15 C5 C6 C24 -1.4(7) . . . . ?
C15 C10 C14 N3 176.9(4) . . . . ?
C15 C10 C14 C17 5.2(7) . . . . ?
C15 C10 C20 C29 -172.8(5) . . . . ?
C15 C10 C20 C41 3.3(10) . . . . ?
C16 N1 C11 C7 -1.6(5) . . . . ?
C16 N1 C11 C30 179.5(4) . . . . ?
C16 N1 C13 C27 2.3(5) . . . . ?
C16 N1 C13 C47 -177.7(5) . . . . ?
C16 C1 C3 Ir1 166.7(3) . . . . ?
C16 C1 C3 C18 -4.2(5) . . . . ?
C16 C1 C7 C11 -2.8(4) . . . . ?
C16 C1 C7 C21 173.8(5) . . . . ?
C16 C33 C40 C18 -1.1(6) . . . . ?
C17 C4 C5 C6 -170.6(4) . . . . ?
C17 C4 C5 C15 6.9(6) . . . . ?
C17 C19 C26 C31 178.5(5) . . . . ?
C18 C2 C23 C46 -178.2(5) . . . . ?
C19 C9 C42 C43 0.4(7) . . . . ?
C19 C26 C31 C43 0.8(7) . . . . ?
C20 C10 C14 N3 1.9(5) . . . . ?
C20 C10 C14 C17 -169.8(5) . . . . ?
C20 C10 C15 C5 170.2(5) . . . . ?
C20 C41 C45 C37 0.1(7) . . . . ?
C21 C7 C11 N1 -174.5(4) . . . . ?
C21 C7 C11 C30 4.5(6) . . . . ?
C21 C38 C48 C30 -0.4(8) . . . . ?
C22 C25 C50 F4 158.8(5) . . . . ?
C22 C25 C50 F5 37.9(7) . . . . ?
C22 C25 C50 F6 -79.5(6) . . . . ?
C23 C2 C18 C3 -176.0(4) . . . . ?
C23 C2 C18 C40 5.2(7) . . . . ?
C23 C46 C51 C34 -3.8(9) . . . . ?
C23 C46 C59 F1A -176.8(13) . . . . ?
C23 C46 C59 F1B -137.8(11) . . . . ?
C23 C46 C59 F2A -76.9(10) . . . . ?
C23 C46 C59 F2B -4.1(15) . . . . ?
C23 C46 C59 F3A 38.4(16) . . . . ?
C23 C46 C59 F3B 113.6(8) . . . . ?
C24 C25 C50 F4 -21.6(8) . . . . ?
C24 C25 C50 F5 -142.5(5) . . . . ?
C24 C25 C50 F6 100.2(5) . . . . ?
C26 C31 C43 C42 1.6(8) . . . . ?
C27 C13 C47 C54 0.3(7) . . . . ?
C27 C33 C40 C18 174.5(6) . . . . ?
C27 C36 C49 C54 -0.9(9) . . . . ?
C28 C37 C45 C41 -0.8(7) . . . . ?
C29 N3 C9 C19 -164.5(5) . . . . ?
C29 N3 C9 C42 16.2(9) . . . . ?
C29 N3 C14 C10 -3.0(5) . . . . ?
C29 N3 C14 C17 170.3(4) . . . . ?
C29 C20 C41 C45 0.3(6) . . . . ?
C29 C28 C37 C45 1.1(7) . . . . ?
C32 C35 C44 C12 -174.3(5) . . . . ?
C33 C27 C36 C49 -177.5(5) . . . . ?
C34 N2 C2 C18 175.4(4) . . . . ?
C34 N2 C2 C23 -5.6(6) . . . . ?
C36 C27 C33 C16 179.3(5) . . . . ?
C36 C27 C33 C40 3.5(11) . . . . ?
C36 C49 C54 C47 0.5(9) . . . . ?
C37 C28 C29 N3 177.4(4) . . . . ?
C37 C28 C29 C20 -0.6(7) . . . . ?
C39 C12 C44 C35 -171.2(5) . . . . ?
C41 C20 C29 N3 -178.5(4) . . . . ?
C41 C20 C29 C28 0.0(7) . . . . ?
C42 C9 C19 C17 -178.8(4) . . . . ?
C42 C9 C19 C26 1.8(7) . . . . ?
C44 C12 C39 C52 110.8(5) . . . . ?
C44 C12 C39 C53 -132.5(5) . . . . ?
C44 C12 C39 C56 -11.6(7) . . . . ?
C47 C13 C27 C33 178.1(4) . . . . ?
C47 C13 C27 C36 -0.7(7) . . . . ?
C51 C46 C59 F1A 6.8(16) . . . . ?
C51 C46 C59 F1B 45.8(14) . . . . ?
C51 C46 C59 F2A 106.8(9) . . . . ?
C51 C46 C59 F2B 179.5(11) . . . . ?
C51 C46 C59 F3A -138.0(14) . . . . ?
C51 C46 C59 F3B -62.7(10) . . . . ?
C55 C32 C35 O1 4.3(7) . . . . ?
C55 C32 C35 C44 -175.6(5) . . . . ?
C57 C32 C35 O1 123.7(6) . . . . ?
C57 C32 C35 C44 -56.2(7) . . . . ?
C58 C32 C35 O1 -117.9(6) . . . . ?
C58 C32 C35 C44 62.2(7) . . . . ?
C59 C46 C51 C34 172.5(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method Sublimation
