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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_mo_210330a_0m
_database_code_depnum_ccdc_archive 'CCDC 2074780'
loop_
_audit_author_name
_audit_author_address
'Lei He'
;Central China Normal University
China
;
_audit_update_record             
;
2021-04-01 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2021-03-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H26 F6 Ir N8, F6 P'
_chemical_formula_sum            'C40 H26 F12 Ir N8 P'
_chemical_formula_weight         1069.86
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.1625(12)
_cell_length_b                   25.390(3)
_cell_length_c                   13.6983(14)
_cell_angle_alpha                90
_cell_angle_beta                 101.029(2)
_cell_angle_gamma                90
_cell_volume                     4152.0(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      30.351
_cell_measurement_theta_min      2.204
_shelx_estimated_absorpt_T_max   0.731
_shelx_estimated_absorpt_T_min   0.689
_exptl_absorpt_coefficient_mu    3.349
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.4628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1184 before and 0.0500 after correction.
The Ratio of minimum to maximum transmission is 0.6200.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44630
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.029
_diffrn_reflns_theta_min         1.604
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9522
_reflns_number_total             13573
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.289
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         13573
_refine_ls_number_restraints     540
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0445P)²+3.7173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1032
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F11-F8 \\sim F11-F12 \\sim F11-F7 \\sim F11-F10 \\sim F9-F8 \\sim F9-F12 \\sim
F9-F7 \\sim F9-F10 \\sim F8-
 F12 \\sim F8-F7 \\sim F12-F10 \\sim F7-F10
 with sigma of 0.04
 P1-F11A \\sim P1-F9A \\sim P1-F8A \\sim P1-F12A \\sim P1-F7A \\sim P1-F10A
 with sigma of 0.02
 P1-F11 \\sim P1-F9 \\sim P1-F8 \\sim P1-F12 \\sim P1-F7 \\sim P1-F10
 with sigma of 0.02
 F11A-F8A \\sim F11A-F12A \\sim F11A-F7A \\sim F11A-F10A \\sim F9A-F8A \\sim
F9A-F12A \\sim F9A-F7A ~
 F9A-F10A \\sim F8A-F12A \\sim F8A-F7A \\sim F12A-F10A \\sim F7A-F10A
 with sigma of 0.04
 Ir1-N7 \\sim Ir1-N7A
 with sigma of 0.02
 Ir1-N8 \\sim Ir1-N8A
 with sigma of 0.02
 C36-C35 \\sim C36A-C35A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 P1, F11, F9, F8, F12, F7, F10
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.002
 P1, F11A, F9A, F8A, F12A, F7A, F10A
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.002
 Ir1, N7A, N8A, C31A, C32A, C34A, C35A, C36A, C37A, C38A, C39A, C40A, C33A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Ir1, N7, N8, C31, C32, C33, C34, C35, C36, C37, C38, C39, C40
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C28, C24, C25, C27, C23, C26, N6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Sof(F9A)=Sof(F7A)=Sof(F8A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(1)
 Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=FVAR(1)
 Sof(N7A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(N8A)=Sof(C36A)=Sof(C37A)=Sof(H37A)=Sof(C38A)=
 Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40A)=1-FVAR(2)
 Sof(N7)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=
 Sof(H34)=Sof(C35)=Sof(N8)=Sof(C36)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=
 Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C31(H31), C32(H32), C33(H33), C34(H34), C37(H37), C38(H38), C39(H39),
 C40(H40), C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
  C13(H13), C17(H17), C18(H18), C19(H19), C20(H20), C24(H24), C25(H25),
 C26(H26), C27(H27), C28(H28), C31A(H31A), C32A(H32A), C33A(H33A), C34A(H34A),
 C37A(H37A), C38A(H38A), C39A(H39A), C40A(H40A)
5.b Fitted hexagon refined as free rotating group:
 N7(C31,C32,C33,C34,C35), N8(C36,C37,C38,C39,C40), C23(C24,C25,C26,C27,C28),
 N7A(C31A,C32A,C33A,C34A,C35A), N8A(C36A,C37A,C38A,C39A,C40A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.64867(2) 0.81746(2) 0.51350(2) 0.03791(5) Uani 1 1 d D . . . .
F1 F 0.7643(3) 0.82908(13) 0.0862(2) 0.0828(10) Uani 1 1 d . . . . .
F2 F 0.6989(3) 0.75512(12) 0.1205(2) 0.0810(9) Uani 1 1 d . . . . .
F3 F 0.8755(3) 0.76812(16) 0.1495(2) 0.0961(11) Uani 1 1 d . . . . .
F4 F 0.4173(3) 0.78110(15) 0.8732(2) 0.0905(10) Uani 1 1 d . . . . .
F5 F 0.5127(3) 0.84710(14) 0.9357(2) 0.0929(11) Uani 1 1 d . . . . .
F6 F 0.5949(3) 0.77497(15) 0.9153(2) 0.0900(10) Uani 1 1 d . . . . .
N1 N 0.7175(3) 0.81908(12) 0.3910(2) 0.0396(6) Uani 1 1 d . . . . .
N2 N 0.6944(3) 0.79285(14) 0.3016(2) 0.0451(7) Uani 1 1 d . . . . .
N3 N 0.8424(3) 0.84521(13) 0.3079(2) 0.0454(7) Uani 1 1 d . . . . .
N4 N 0.5803(2) 0.82569(12) 0.6357(2) 0.0386(6) Uani 1 1 d . . . . .
N5 N 0.5988(3) 0.80153(13) 0.7263(2) 0.0415(7) Uani 1 1 d . . . . .
N6 N 0.4615(3) 0.86039(14) 0.7172(2) 0.0494(8) Uani 1 1 d . . . . .
N7 N 0.5317(9) 0.7584(4) 0.4644(10) 0.043(2) Uani 0.53(4) 1 d DG . P A 1
C31 C 0.4246(9) 0.7685(6) 0.4110(10) 0.059(3) Uani 0.53(4) 1 d G . P A 1
H31 H 0.399411 0.802967 0.400977 0.070 Uiso 0.53(4) 1 calc R U P A 1
C32 C 0.3553(10) 0.7269(7) 0.3726(8) 0.060(3) Uani 0.53(4) 1 d G . P A 1
H32 H 0.283614 0.733613 0.336864 0.071 Uiso 0.53(4) 1 calc R U P A 1
C33 C 0.3930(12) 0.6753(6) 0.3876(9) 0.061(3) Uani 0.53(4) 1 d G . P A 1
H33 H 0.346546 0.647510 0.361923 0.073 Uiso 0.53(4) 1 calc R U P A 1
C34 C 0.5000(13) 0.6653(5) 0.4411(9) 0.058(3) Uani 0.53(4) 1 d G . P A 1
H34 H 0.525275 0.630762 0.451095 0.070 Uiso 0.53(4) 1 calc R U P A 1
C35 C 0.5694(11) 0.7068(4) 0.4795(8) 0.042(2) Uani 0.53(4) 1 d DG . P A 1
N8 N 0.7364(9) 0.7476(3) 0.5651(10) 0.040(2) Uani 0.53(4) 1 d DG . P A 1
C36 C 0.6818(11) 0.7010(4) 0.5321(9) 0.048(2) Uani 0.53(4) 1 d DG . P A 1
C37 C 0.7358(14) 0.6530(3) 0.5541(11) 0.070(3) Uani 0.53(4) 1 d G . P A 1
H37 H 0.699331 0.621793 0.531968 0.084 Uiso 0.53(4) 1 calc R U P A 1
C38 C 0.8444(14) 0.6516(4) 0.6091(11) 0.061(3) Uani 0.53(4) 1 d G . P A 1
H38 H 0.880553 0.619505 0.623769 0.073 Uiso 0.53(4) 1 calc R U P A 1
C39 C 0.8990(10) 0.6983(5) 0.6421(9) 0.050(3) Uani 0.53(4) 1 d G . P A 1
H39 H 0.971631 0.697339 0.678873 0.060 Uiso 0.53(4) 1 calc R U P A 1
C40 C 0.8450(9) 0.7463(4) 0.6201(9) 0.040(2) Uani 0.53(4) 1 d G . P A 1
H40 H 0.881488 0.777463 0.642175 0.048 Uiso 0.53(4) 1 calc R U P A 1
C1 C 0.7680(3) 0.87301(15) 0.5526(3) 0.0409(8) Uani 1 1 d . . . . .
C2 C 0.7904(4) 0.90352(16) 0.6396(3) 0.0500(9) Uani 1 1 d . . . . .
H2 H 0.748318 0.898120 0.688724 0.060 Uiso 1 1 calc R U . . .
C3 C 0.8737(4) 0.94144(19) 0.6540(4) 0.0655(13) Uani 1 1 d . . . . .
H3 H 0.886359 0.960992 0.712476 0.079 Uiso 1 1 calc R U . . .
C4 C 0.9381(5) 0.9508(2) 0.5834(4) 0.0749(15) Uani 1 1 d . . . . .
H4 H 0.993454 0.976541 0.594285 0.090 Uiso 1 1 calc R U . . .
C5 C 0.9203(4) 0.92186(19) 0.4961(3) 0.0650(13) Uani 1 1 d . . . . .
H5 H 0.963064 0.928055 0.447731 0.078 Uiso 1 1 calc R U . . .
C6 C 0.8364(3) 0.88286(16) 0.4818(3) 0.0477(9) Uani 1 1 d . . . . .
C7 C 0.8044(3) 0.85061(15) 0.3938(3) 0.0443(8) Uani 1 1 d . . . . .
C8 C 0.9426(4) 0.86796(17) 0.2832(3) 0.0522(10) Uani 1 1 d . . . . .
C9 C 0.9338(5) 0.90683(19) 0.2129(4) 0.0654(12) Uani 1 1 d . . . . .
H9 H 0.863910 0.918321 0.179968 0.078 Uiso 1 1 calc R U . . .
C10 C 1.0304(6) 0.9286(2) 0.1920(4) 0.0856(19) Uani 1 1 d . . . . .
H10 H 1.025623 0.954849 0.143966 0.103 Uiso 1 1 calc R U . . .
C11 C 1.1320(6) 0.9123(3) 0.2404(6) 0.094(2) Uani 1 1 d . . . . .
H11 H 1.196765 0.927269 0.225901 0.113 Uiso 1 1 calc R U . . .
C12 C 1.1394(5) 0.8736(3) 0.3109(7) 0.107(2) Uani 1 1 d . . . . .
H12 H 1.209375 0.862388 0.344347 0.129 Uiso 1 1 calc R U . . .
C13 C 1.0435(5) 0.8510(2) 0.3326(5) 0.0840(17) Uani 1 1 d . . . . .
H13 H 1.048265 0.824650 0.380286 0.101 Uiso 1 1 calc R U . . .
C14 C 0.7714(3) 0.80913(15) 0.2537(3) 0.0450(9) Uani 1 1 d . . . . .
C15 C 0.7786(4) 0.7908(2) 0.1519(3) 0.0582(11) Uani 1 1 d . . . . .
C16 C 0.5396(3) 0.87745(16) 0.4705(3) 0.0485(9) Uani 1 1 d . . . . .
C17 C 0.5218(5) 0.9056(2) 0.3809(4) 0.0674(13) Uani 1 1 d . . . . .
H17 H 0.563648 0.896990 0.332963 0.081 Uiso 1 1 calc R U . . .
C18 C 0.4446(5) 0.9453(2) 0.3618(5) 0.0843(17) Uani 1 1 d . . . . .
H18 H 0.434642 0.963098 0.301369 0.101 Uiso 1 1 calc R U . . .
C19 C 0.3824(5) 0.9591(2) 0.4301(5) 0.0864(18) Uani 1 1 d . . . . .
H19 H 0.330964 0.986450 0.416127 0.104 Uiso 1 1 calc R U . . .
C20 C 0.3945(4) 0.9331(2) 0.5202(4) 0.0713(14) Uani 1 1 d . . . . .
H20 H 0.351522 0.942410 0.566783 0.086 Uiso 1 1 calc R U . . .
C21 C 0.4728(3) 0.89237(17) 0.5392(3) 0.0521(10) Uani 1 1 d . . . . .
C22 C 0.4996(3) 0.86150(15) 0.6299(3) 0.0442(8) Uani 1 1 d . . . . .
C23 C 0.3702(3) 0.88862(15) 0.7412(3) 0.0668(12) Uani 1 1 d G . . . .
C24 C 0.3872(3) 0.93676(16) 0.7901(4) 0.113(2) Uani 1 1 d G . . . .
H24 H 0.459023 0.950735 0.806738 0.136 Uiso 1 1 calc R U . . .
C25 C 0.2968(4) 0.96402(17) 0.8140(4) 0.145(3) Uani 1 1 d G . . . .
H25 H 0.308213 0.996225 0.846704 0.174 Uiso 1 1 calc R U . . .
C26 C 0.1895(4) 0.9431(2) 0.7891(5) 0.145(3) Uani 1 1 d G . . . .
H26 H 0.129030 0.961366 0.805088 0.174 Uiso 1 1 calc R U . . .
C27 C 0.1725(3) 0.8950(2) 0.7402(5) 0.141(3) Uani 1 1 d G . . . .
H27 H 0.100657 0.881016 0.723504 0.170 Uiso 1 1 calc R U . . .
C28 C 0.2628(3) 0.86773(15) 0.7162(4) 0.103(2) Uani 1 1 d G . . . .
H28 H 0.251466 0.835525 0.683536 0.124 Uiso 1 1 calc R U . . .
C29 C 0.5255(3) 0.82286(16) 0.7728(3) 0.0443(8) Uani 1 1 d . . . . .
C30 C 0.5126(4) 0.8070(2) 0.8750(3) 0.0606(12) Uani 1 1 d . . . . .
P1 P 0.23413(13) 0.53067(5) 0.42065(10) 0.0674(3) Uani 1 1 d D . . . .
F7 F 0.1934(6) 0.5872(2) 0.3794(6) 0.108(2) Uani 0.720(9) 1 d D . P B 1
F8 F 0.1177(6) 0.5136(4) 0.4345(7) 0.143(3) Uani 0.720(9) 1 d D . P B 1
F9 F 0.2125(8) 0.5082(3) 0.3126(4) 0.151(3) Uani 0.720(9) 1 d D . P B 1
F10 F 0.3556(5) 0.5464(3) 0.3996(6) 0.115(2) Uani 0.720(9) 1 d D . P B 1
F11 F 0.2662(7) 0.5512(3) 0.5256(4) 0.123(2) Uani 0.720(9) 1 d D . P B 1
F12 F 0.2820(7) 0.4755(2) 0.4592(6) 0.124(2) Uani 0.720(9) 1 d D . P B 1
F9A F 0.185(2) 0.4799(7) 0.376(2) 0.185(6) Uani 0.280(9) 1 d D . P B 2
F7A F 0.1631(18) 0.5609(12) 0.3378(14) 0.174(5) Uani 0.280(9) 1 d D . P B 2
F8A F 0.1330(15) 0.5344(9) 0.4780(16) 0.133(5) Uani 0.280(9) 1 d D . P B 2
F10A F 0.3311(15) 0.5295(9) 0.3702(16) 0.125(5) Uani 0.280(9) 1 d D . P B 2
F11A F 0.281(2) 0.5787(9) 0.484(2) 0.199(6) Uani 0.280(9) 1 d D . P B 2
F12A F 0.2987(19) 0.4961(12) 0.5077(16) 0.179(5) Uani 0.280(9) 1 d D . P B 2
N7A N 0.5469(9) 0.7511(4) 0.4610(11) 0.039(2) Uani 0.47(4) 1 d DG . P A 2
C31A C 0.4376(8) 0.7542(6) 0.4081(10) 0.040(2) Uani 0.47(4) 1 d G . P A 2
H31A H 0.403758 0.786906 0.394062 0.048 Uiso 0.47(4) 1 calc R U P A 2
C32A C 0.3787(11) 0.7085(8) 0.3761(9) 0.057(3) Uani 0.47(4) 1 d G . P A 2
H32A H 0.305559 0.710582 0.340685 0.068 Uiso 0.47(4) 1 calc R U P A 2
C33A C 0.4293(16) 0.6596(6) 0.3970(11) 0.069(4) Uani 0.47(4) 1 d G . P A 2
H33A H 0.389886 0.629014 0.375637 0.083 Uiso 0.47(4) 1 calc R U P A 2
C34A C 0.5386(16) 0.6565(4) 0.4500(11) 0.069(4) Uani 0.47(4) 1 d G . P A 2
H34A H 0.572413 0.623770 0.463966 0.082 Uiso 0.47(4) 1 calc R U P A 2
C35A C 0.5974(12) 0.7022(4) 0.4819(11) 0.043(2) Uani 0.47(4) 1 d DG . P A 2
N8A N 0.7554(10) 0.7523(4) 0.5602(11) 0.0291(19) Uani 0.47(4) 1 d DG . P A 2
C36A C 0.7093(11) 0.7027(4) 0.5370(9) 0.037(2) Uani 0.47(4) 1 d DG . P A 2
C37A C 0.7715(14) 0.6578(4) 0.5688(10) 0.047(3) Uani 0.47(4) 1 d G . P A 2
H37A H 0.740675 0.624633 0.553304 0.057 Uiso 0.47(4) 1 calc R U P A 2
C38A C 0.8796(14) 0.6626(5) 0.6238(10) 0.058(3) Uani 0.47(4) 1 d G . P A 2
H38A H 0.921112 0.632539 0.645126 0.070 Uiso 0.47(4) 1 calc R U P A 2
C39A C 0.9256(11) 0.7122(7) 0.6470(10) 0.054(3) Uani 0.47(4) 1 d G . P A 2
H39A H 0.997895 0.715328 0.683852 0.065 Uiso 0.47(4) 1 calc R U P A 2
C40A C 0.8635(11) 0.7570(5) 0.6152(11) 0.048(3) Uani 0.47(4) 1 d G . P A 2
H40A H 0.894241 0.790211 0.630756 0.058 Uiso 0.47(4) 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
Ir1 N1 2.013(3) . ?
Ir1 N4 2.017(3) . ?
Ir1 N7 2.087(6) . ?
Ir1 N8 2.119(7) . ?
Ir1 C1 2.021(4) . ?
Ir1 C16 2.032(4) . ?
Ir1 N7A 2.133(7) . ?
Ir1 N8A 2.124(7) . ?
F1 C15 1.313(5) . ?
F2 C15 1.336(5) . ?
F3 C15 1.318(6) . ?
F4 C30 1.328(5) . ?
F5 C30 1.315(6) . ?
F6 C30 1.325(6) . ?
N1 N2 1.376(4) . ?
N1 C7 1.321(5) . ?
N2 C14 1.308(5) . ?
N3 C7 1.352(5) . ?
N3 C8 1.446(5) . ?
N3 C14 1.376(5) . ?
N4 N5 1.364(4) . ?
N4 C22 1.329(5) . ?
N5 C29 1.308(5) . ?
N6 C22 1.364(5) . ?
N6 C23 1.412(4) . ?
N6 C29 1.367(5) . ?
N7 C31 1.3900 . ?
N7 C35 1.3900 . ?
C31 H31 0.9300 . ?
C31 C32 1.3900 . ?
C32 H32 0.9300 . ?
C32 C33 1.3900 . ?
C33 H33 0.9300 . ?
C33 C34 1.3900 . ?
C34 H34 0.9300 . ?
C34 C35 1.3900 . ?
C35 C36 1.426(7) . ?
N8 C36 1.3900 . ?
N8 C40 1.3900 . ?
C36 C37 1.3900 . ?
C37 H37 0.9300 . ?
C37 C38 1.3900 . ?
C38 H38 0.9300 . ?
C38 C39 1.3900 . ?
C39 H39 0.9300 . ?
C39 C40 1.3900 . ?
C40 H40 0.9300 . ?
C1 C2 1.404(5) . ?
C1 C6 1.415(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.409(6) . ?
C6 C7 1.447(5) . ?
C8 C9 1.368(6) . ?
C8 C13 1.353(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.352(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.368(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.488(6) . ?
C16 C17 1.400(6) . ?
C16 C21 1.408(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.370(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.356(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.396(6) . ?
C21 C22 1.452(6) . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 H24 0.9300 . ?
C24 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 C26 1.3900 . ?
C26 H26 0.9300 . ?
C26 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C28 1.3900 . ?
C28 H28 0.9300 . ?
C29 C30 1.493(6) . ?
P1 F7 1.587(5) . ?
P1 F8 1.527(6) . ?
P1 F9 1.561(5) . ?
P1 F10 1.608(6) . ?
P1 F11 1.509(5) . ?
P1 F12 1.569(5) . ?
P1 F9A 1.504(11) . ?
P1 F7A 1.499(12) . ?
P1 F8A 1.584(12) . ?
P1 F10A 1.477(12) . ?
P1 F11A 1.540(11) . ?
P1 F12A 1.565(12) . ?
N7A C31A 1.3900 . ?
N7A C35A 1.3900 . ?
C31A H31A 0.9300 . ?
C31A C32A 1.3900 . ?
C32A H32A 0.9300 . ?
C32A C33A 1.3900 . ?
C33A H33A 0.9300 . ?
C33A C34A 1.3900 . ?
C34A H34A 0.9300 . ?
C34A C35A 1.3900 . ?
C35A C36A 1.424(7) . ?
N8A C36A 1.3900 . ?
N8A C40A 1.3900 . ?
C36A C37A 1.3900 . ?
C37A H37A 0.9300 . ?
C37A C38A 1.3900 . ?
C38A H38A 0.9300 . ?
C38A C39A 1.3900 . ?
C39A H39A 0.9300 . ?
C39A C40A 1.3900 . ?
C40A H40A 0.9300 . ?

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
N1 Ir1 N4 172.88(12) . . ?
N1 Ir1 N7 96.5(4) . . ?
N1 Ir1 N8 91.8(4) . . ?
N1 Ir1 C1 79.31(13) . . ?
N1 Ir1 C16 95.46(14) . . ?
N1 Ir1 N7A 92.4(4) . . ?
N1 Ir1 N8A 86.5(5) . . ?
N4 Ir1 N7 88.7(4) . . ?
N4 Ir1 N8 94.1(4) . . ?
N4 Ir1 C1 95.57(13) . . ?
N4 Ir1 C16 79.24(14) . . ?
N4 Ir1 N7A 93.3(5) . . ?
N4 Ir1 N8A 99.0(4) . . ?
N7 Ir1 N8 77.0(4) . . ?
C1 Ir1 N7 175.6(5) . . ?
C1 Ir1 N8 101.8(3) . . ?
C1 Ir1 C16 87.10(16) . . ?
C1 Ir1 N7A 169.0(4) . . ?
C1 Ir1 N8A 95.6(4) . . ?
C16 Ir1 N7 94.5(4) . . ?
C16 Ir1 N8 169.4(4) . . ?
C16 Ir1 N7A 101.0(4) . . ?
C16 Ir1 N8A 176.9(4) . . ?
N8A Ir1 N7A 76.6(4) . . ?
N2 N1 Ir1 133.3(2) . . ?
C7 N1 Ir1 116.5(2) . . ?
C7 N1 N2 110.2(3) . . ?
C14 N2 N1 104.5(3) . . ?
C7 N3 C8 127.4(3) . . ?
C7 N3 C14 104.6(3) . . ?
C14 N3 C8 127.7(3) . . ?
N5 N4 Ir1 133.3(2) . . ?
C22 N4 Ir1 116.0(3) . . ?
C22 N4 N5 110.7(3) . . ?
C29 N5 N4 104.4(3) . . ?
C22 N6 C23 127.4(4) . . ?
C22 N6 C29 104.5(3) . . ?
C29 N6 C23 127.9(4) . . ?
C31 N7 Ir1 123.4(5) . . ?
C31 N7 C35 120.0 . . ?
C35 N7 Ir1 116.4(5) . . ?
N7 C31 H31 120.0 . . ?
C32 C31 N7 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
N7 C35 C36 115.5(6) . . ?
C34 C35 N7 120.0 . . ?
C34 C35 C36 124.5(6) . . ?
C36 N8 Ir1 115.2(5) . . ?
C36 N8 C40 120.0 . . ?
C40 N8 Ir1 124.6(5) . . ?
N8 C36 C35 115.3(6) . . ?
C37 C36 C35 124.6(6) . . ?
C37 C36 N8 120.0 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C40 C39 H39 120.0 . . ?
N8 C40 H40 120.0 . . ?
C39 C40 N8 120.0 . . ?
C39 C40 H40 120.0 . . ?
C2 C1 Ir1 128.5(3) . . ?
C2 C1 C6 116.2(4) . . ?
C6 C1 Ir1 115.3(3) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.5(4) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.8(4) . . ?
C6 C5 H5 120.6 . . ?
C1 C6 C7 111.8(3) . . ?
C5 C6 C1 122.3(4) . . ?
C5 C6 C7 125.9(4) . . ?
N1 C7 N3 108.6(3) . . ?
N1 C7 C6 117.0(3) . . ?
N3 C7 C6 134.4(4) . . ?
C9 C8 N3 119.8(4) . . ?
C13 C8 N3 118.7(4) . . ?
C13 C8 C9 121.5(4) . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.7(5) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.7(6) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.9(6) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(7) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 118.9(6) . . ?
C8 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
N2 C14 N3 112.1(3) . . ?
N2 C14 C15 123.1(4) . . ?
N3 C14 C15 124.7(4) . . ?
F1 C15 F2 106.8(4) . . ?
F1 C15 F3 107.9(4) . . ?
F1 C15 C14 112.8(4) . . ?
F2 C15 C14 110.1(4) . . ?
F3 C15 F2 107.0(4) . . ?
F3 C15 C14 111.9(4) . . ?
C17 C16 Ir1 128.3(4) . . ?
C17 C16 C21 115.9(4) . . ?
C21 C16 Ir1 115.8(3) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.9(5) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.7(5) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(5) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 120.9 . . ?
C19 C20 C21 118.2(5) . . ?
C21 C20 H20 120.9 . . ?
C16 C21 C22 111.3(3) . . ?
C20 C21 C16 122.3(4) . . ?
C20 C21 C22 126.4(4) . . ?
N4 C22 N6 107.7(3) . . ?
N4 C22 C21 117.6(4) . . ?
N6 C22 C21 134.7(4) . . ?
C24 C23 N6 120.5(3) . . ?
C24 C23 C28 120.0 . . ?
C28 C23 N6 119.5(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 H28 120.0 . . ?
N5 C29 N6 112.7(3) . . ?
N5 C29 C30 123.2(4) . . ?
N6 C29 C30 124.1(4) . . ?
F4 C30 C29 111.3(4) . . ?
F5 C30 F4 106.9(4) . . ?
F5 C30 F6 107.6(4) . . ?
F5 C30 C29 113.3(4) . . ?
F6 C30 F4 107.0(4) . . ?
F6 C30 C29 110.5(4) . . ?
F7 P1 F10 86.9(4) . . ?
F8 P1 F7 93.9(4) . . ?
F8 P1 F9 91.2(4) . . ?
F8 P1 F10 176.2(5) . . ?
F8 P1 F12 89.9(4) . . ?
F9 P1 F7 90.5(4) . . ?
F9 P1 F10 85.1(4) . . ?
F9 P1 F12 88.7(4) . . ?
F11 P1 F7 91.9(3) . . ?
F11 P1 F8 93.2(4) . . ?
F11 P1 F9 174.8(5) . . ?
F11 P1 F10 90.4(4) . . ?
F11 P1 F12 88.6(3) . . ?
F12 P1 F7 176.2(4) . . ?
F12 P1 F10 89.3(4) . . ?
F9A P1 F8A 88.0(9) . . ?
F9A P1 F11A 169.9(11) . . ?
F9A P1 F12A 86.2(10) . . ?
F7A P1 F9A 90.1(11) . . ?
F7A P1 F8A 87.4(10) . . ?
F7A P1 F11A 96.7(11) . . ?
F7A P1 F12A 174.8(12) . . ?
F10A P1 F9A 94.9(10) . . ?
F10A P1 F7A 93.0(10) . . ?
F10A P1 F8A 177.1(11) . . ?
F10A P1 F11A 92.2(10) . . ?
F10A P1 F12A 90.9(10) . . ?
F11A P1 F8A 84.9(9) . . ?
F11A P1 F12A 86.6(11) . . ?
F12A P1 F8A 88.8(10) . . ?
C31A N7A Ir1 124.5(5) . . ?
C31A N7A C35A 120.0 . . ?
C35A N7A Ir1 115.5(5) . . ?
N7A C31A H31A 120.0 . . ?
N7A C31A C32A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
N7A C35A C36A 116.2(7) . . ?
C34A C35A N7A 120.0 . . ?
C34A C35A C36A 123.8(7) . . ?
C36A N8A Ir1 116.2(5) . . ?
C36A N8A C40A 120.0 . . ?
C40A N8A Ir1 123.8(5) . . ?
N8A C36A C35A 115.5(6) . . ?
C37A C36A C35A 124.5(6) . . ?
C37A C36A N8A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C38A C37A C36A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C37A C38A C39A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C40A C39A C38A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
N8A C40A H40A 120.0 . . ?
C39A C40A N8A 120.0 . . ?
C39A C40A H40A 120.0 . . ?

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 N1 N2 C14 -177.4(3) . . . . ?
Ir1 N1 C7 N3 177.5(2) . . . . ?
Ir1 N1 C7 C6 -3.7(5) . . . . ?
Ir1 N4 N5 C29 -178.0(3) . . . . ?
Ir1 N4 C22 N6 178.2(2) . . . . ?
Ir1 N4 C22 C21 -2.8(5) . . . . ?
Ir1 N7 C31 C32 173.8(9) . . . . ?
Ir1 N7 C35 C34 -174.2(9) . . . . ?
Ir1 N7 C35 C36 3.6(9) . . . . ?
Ir1 N8 C36 C35 -7.9(9) . . . . ?
Ir1 N8 C36 C37 174.3(9) . . . . ?
Ir1 N8 C40 C39 -173.7(10) . . . . ?
Ir1 C1 C2 C3 -177.9(3) . . . . ?
Ir1 C1 C6 C5 177.4(4) . . . . ?
Ir1 C1 C6 C7 0.7(4) . . . . ?
Ir1 C16 C17 C18 179.8(4) . . . . ?
Ir1 C16 C21 C20 179.7(4) . . . . ?
Ir1 C16 C21 C22 1.6(5) . . . . ?
Ir1 N7A C31A C32A 179.2(10) . . . . ?
Ir1 N7A C35A C34A -179.3(10) . . . . ?
Ir1 N7A C35A C36A 1.1(9) . . . . ?
Ir1 N8A C36A C35A 1.9(10) . . . . ?
Ir1 N8A C36A C37A -177.0(9) . . . . ?
Ir1 N8A C40A C39A 176.7(10) . . . . ?
N1 N2 C14 N3 -0.7(4) . . . . ?
N1 N2 C14 C15 -179.9(4) . . . . ?
N2 N1 C7 N3 -1.4(4) . . . . ?
N2 N1 C7 C6 177.4(3) . . . . ?
N2 C14 C15 F1 117.1(5) . . . . ?
N2 C14 C15 F2 -2.1(6) . . . . ?
N2 C14 C15 F3 -121.0(5) . . . . ?
N3 C8 C9 C10 178.8(4) . . . . ?
N3 C8 C13 C12 -178.5(6) . . . . ?
N3 C14 C15 F1 -61.9(6) . . . . ?
N3 C14 C15 F2 178.9(4) . . . . ?
N3 C14 C15 F3 60.0(6) . . . . ?
N4 N5 C29 N6 -1.0(4) . . . . ?
N4 N5 C29 C30 178.0(4) . . . . ?
N5 N4 C22 N6 -1.5(4) . . . . ?
N5 N4 C22 C21 177.5(3) . . . . ?
N5 C29 C30 F4 -109.5(5) . . . . ?
N5 C29 C30 F5 130.0(5) . . . . ?
N5 C29 C30 F6 9.2(6) . . . . ?
N6 C23 C24 C25 -179.5(4) . . . . ?
N6 C23 C28 C27 179.5(4) . . . . ?
N6 C29 C30 F4 69.4(6) . . . . ?
N6 C29 C30 F5 -51.1(6) . . . . ?
N6 C29 C30 F6 -171.9(4) . . . . ?
N7 C31 C32 C33 0.0 . . . . ?
N7 C35 C36 N8 2.9(9) . . . . ?
N7 C35 C36 C37 -179.4(7) . . . . ?
C31 N7 C35 C34 0.0 . . . . ?
C31 N7 C35 C36 177.8(9) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 N7 0.0 . . . . ?
C33 C34 C35 C36 -177.6(10) . . . . ?
C34 C35 C36 N8 -179.4(7) . . . . ?
C34 C35 C36 C37 -1.7(12) . . . . ?
C35 N7 C31 C32 0.0 . . . . ?
C35 C36 C37 C38 -177.6(10) . . . . ?
N8 C36 C37 C38 0.0 . . . . ?
C36 N8 C40 C39 0.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 N8 0.0 . . . . ?
C40 N8 C36 C35 177.8(9) . . . . ?
C40 N8 C36 C37 0.0 . . . . ?
C1 C2 C3 C4 0.0(8) . . . . ?
C1 C6 C7 N1 1.9(5) . . . . ?
C1 C6 C7 N3 -179.7(4) . . . . ?
C2 C1 C6 C5 -1.6(6) . . . . ?
C2 C1 C6 C7 -178.3(4) . . . . ?
C2 C3 C4 C5 -0.2(9) . . . . ?
C3 C4 C5 C6 -0.4(9) . . . . ?
C4 C5 C6 C1 1.4(8) . . . . ?
C4 C5 C6 C7 177.6(5) . . . . ?
C5 C6 C7 N1 -174.7(4) . . . . ?
C5 C6 C7 N3 3.7(8) . . . . ?
C6 C1 C2 C3 0.9(6) . . . . ?
C7 N1 N2 C14 1.3(4) . . . . ?
C7 N3 C8 C9 -110.7(5) . . . . ?
C7 N3 C8 C13 67.6(6) . . . . ?
C7 N3 C14 N2 -0.1(5) . . . . ?
C7 N3 C14 C15 179.0(4) . . . . ?
C8 N3 C7 N1 -173.1(4) . . . . ?
C8 N3 C7 C6 8.4(8) . . . . ?
C8 N3 C14 N2 173.9(4) . . . . ?
C8 N3 C14 C15 -7.0(7) . . . . ?
C8 C9 C10 C11 -0.6(9) . . . . ?
C9 C8 C13 C12 -0.2(9) . . . . ?
C9 C10 C11 C12 0.2(10) . . . . ?
C10 C11 C12 C13 0.2(11) . . . . ?
C11 C12 C13 C8 -0.2(11) . . . . ?
C13 C8 C9 C10 0.6(8) . . . . ?
C14 N3 C7 N1 0.9(4) . . . . ?
C14 N3 C7 C6 -177.6(5) . . . . ?
C14 N3 C8 C9 76.6(6) . . . . ?
C14 N3 C8 C13 -105.1(6) . . . . ?
C16 C17 C18 C19 0.3(9) . . . . ?
C16 C21 C22 N4 0.8(5) . . . . ?
C16 C21 C22 N6 179.5(4) . . . . ?
C17 C16 C21 C20 -0.7(7) . . . . ?
C17 C16 C21 C22 -178.9(4) . . . . ?
C17 C18 C19 C20 -0.7(10) . . . . ?
C18 C19 C20 C21 0.3(9) . . . . ?
C19 C20 C21 C16 0.4(7) . . . . ?
C19 C20 C21 C22 178.2(5) . . . . ?
C20 C21 C22 N4 -177.3(4) . . . . ?
C20 C21 C22 N6 1.4(8) . . . . ?
C21 C16 C17 C18 0.4(7) . . . . ?
C22 N4 N5 C29 1.5(4) . . . . ?
C22 N6 C23 C24 -94.4(5) . . . . ?
C22 N6 C23 C28 86.2(5) . . . . ?
C22 N6 C29 N5 0.1(4) . . . . ?
C22 N6 C29 C30 -178.8(4) . . . . ?
C23 N6 C22 N4 -174.5(4) . . . . ?
C23 N6 C22 C21 6.7(7) . . . . ?
C23 N6 C29 N5 175.4(4) . . . . ?
C23 N6 C29 C30 -3.6(6) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C23 0.0 . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
C29 N6 C22 N4 0.8(4) . . . . ?
C29 N6 C22 C21 -178.0(4) . . . . ?
C29 N6 C23 C24 91.4(5) . . . . ?
C29 N6 C23 C28 -88.1(5) . . . . ?
N7A C31A C32A C33A 0.0 . . . . ?
N7A C35A C36A N8A -2.0(10) . . . . ?
N7A C35A C36A C37A 176.9(7) . . . . ?
C31A N7A C35A C34A 0.0 . . . . ?
C31A N7A C35A C36A -179.6(11) . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C34A C35A N7A 0.0 . . . . ?
C33A C34A C35A C36A 179.6(12) . . . . ?
C34A C35A C36A N8A 178.4(8) . . . . ?
C34A C35A C36A C37A -2.7(14) . . . . ?
C35A N7A C31A C32A 0.0 . . . . ?
C35A C36A C37A C38A -178.8(11) . . . . ?
N8A C36A C37A C38A 0.0 . . . . ?
C36A N8A C40A C39A 0.0 . . . . ?
C36A C37A C38A C39A 0.0 . . . . ?
C37A C38A C39A C40A 0.0 . . . . ?
C38A C39A C40A N8A 0.0 . . . . ?
C40A N8A C36A C35A 178.9(10) . . . . ?
C40A N8A C36A C37A 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
