# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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_20230423_zyx_lqm_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2259293'
loop_
_audit_author_name
_audit_author_address
pymICzIrtmd
;Nanjing University
China
;
_audit_update_record             
;
2023-04-27 deposited with the CCDC.	2023-08-02 downloaded from the CCDC.
;
_audit_creation_date             2023-04-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H43 Ir N6 O2, C H2 Cl2'
_chemical_formula_sum            'C56 H45 Cl2 Ir N6 O2'
_chemical_formula_weight         1097.08
_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 0.0137 0.0067 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -5.7005 5.2682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.6051(3)
_cell_length_b                   12.8166(3)
_cell_length_c                   25.1931(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.9800(10)
_cell_angle_gamma                90
_cell_volume                     4644.48(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      53.944
_cell_measurement_theta_min      3.099
_shelx_estimated_absorpt_T_max   0.653
_shelx_estimated_absorpt_T_min   0.583
_exptl_absorpt_coefficient_mu    4.655
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0957 before and 0.0592 after correction.
The Ratio of minimum to maximum transmission is 0.7727.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.13
_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  0.0427
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            38930
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.021
_diffrn_reflns_theta_min         2.673
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7314
_reflns_number_total             8508
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.137
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         8508
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0293P)²+7.0243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0742
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C54A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C55A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=Sof(C55A)=Sof(H55D)=Sof(H55E)=
 Sof(H55F)=Sof(C54A)=Sof(H54D)=Sof(H54E)=Sof(H54F)=1-FVAR(1)
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=FVAR(1)
4.a Everything fixed:
 H55D, H55E, H55F
4.b Secondary CH2 refined with riding coordinates:
 C56(H56A,H56B)
4.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C40(H40), C11(H11), C25(H25), C6(H6), C16(H16), C33(H33), C38(H38),
 C1(H1), C15(H15), C34(H34), C31(H31), C17(H17), C3(H3), C32(H32), C12(H12),
 C28(H28), C24(H24), C18(H18), C9(H9), C37(H37), C39(H39), C10(H10), C2(H2),
 C50(H50)
4.d Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C47(H47A,H47B,H47C), C53(H53A,H53B,H53C), C49(H49A,H49B,
 H49C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C53A(H53D,H53E,H53F),
 C54A(H54D,H54E,H54F)
;
_atom_sites_solution_hydrogens   mixed
_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
Ir1 Ir 0.23874(2) 0.36128(2) 0.64322(2) 0.02741(6) Uani 1 1 d . . . . .
O1 O 0.12317(16) 0.30752(19) 0.67770(9) 0.0341(5) Uani 1 1 d . . . . .
O2 O 0.28326(16) 0.44424(19) 0.71577(9) 0.0353(5) Uani 1 1 d . . . . .
N1 N 0.3254(2) 0.2519(2) 0.68172(11) 0.0312(6) Uani 1 1 d . . . . .
N5 N 0.4900(2) 0.5835(2) 0.55391(12) 0.0373(7) Uani 1 1 d . . . . .
N4 N -0.0087(2) 0.4812(2) 0.56296(12) 0.0380(7) Uani 1 1 d . . . . .
N3 N 0.1450(2) 0.4713(2) 0.61271(11) 0.0314(6) Uani 1 1 d . . . . .
N6 N 0.1570(2) 0.0698(2) 0.48649(12) 0.0369(7) Uani 1 1 d . . . . .
N2 N 0.4817(2) 0.2352(3) 0.72623(13) 0.0434(8) Uani 1 1 d . . . . .
C13 C 0.5836(3) 0.6127(3) 0.56957(15) 0.0390(9) Uani 1 1 d . . . . .
C23 C 0.1378(3) 0.5683(3) 0.63153(15) 0.0384(8) Uani 1 1 d . . . . .
H23 H 0.188770 0.598351 0.655101 0.046 Uiso 1 1 calc R U . . .
C44 C 0.1817(2) 0.2897(3) 0.57578(13) 0.0293(7) Uani 1 1 d . . . . .
C46 C 0.0077(3) 0.3006(3) 0.73264(16) 0.0419(9) Uani 1 1 d . . . . .
C40 C 0.3731(3) 0.1202(3) 0.57378(15) 0.0440(9) Uani 1 1 d . . . . .
H40 H 0.398451 0.173561 0.598132 0.053 Uiso 1 1 calc R U . . .
C52 C 0.3009(3) 0.5006(4) 0.80543(17) 0.0561(12) Uani 1 1 d . . . . .
C7 C 0.5478(2) 0.4806(3) 0.62646(14) 0.0347(8) Uani 1 1 d . . . . .
C11 C 0.7254(3) 0.7039(4) 0.57476(19) 0.0622(13) Uani 1 1 d . . . . .
H11 H 0.761735 0.756858 0.562136 0.075 Uiso 1 1 calc R U . . .
C25 C -0.0148(3) 0.5766(3) 0.58327(15) 0.0443(9) Uani 1 1 d . . . . .
H25 H -0.071766 0.613419 0.573997 0.053 Uiso 1 1 calc R U . . .
C48 C -0.0651(3) 0.3205(4) 0.6822(2) 0.0626(13) Uani 1 1 d . . . . .
H48A H -0.071198 0.395811 0.675722 0.094 Uiso 1 1 calc R U . . .
H48B H -0.125070 0.291954 0.687556 0.094 Uiso 1 1 calc R U . . .
H48C H -0.045647 0.286635 0.651134 0.094 Uiso 1 1 calc R U . . .
C47 C 0.0162(3) 0.1828(3) 0.74362(18) 0.0526(11) Uani 1 1 d . . . . .
H47A H 0.036528 0.147889 0.713057 0.079 Uiso 1 1 calc R U . . .
H47B H -0.044315 0.155014 0.748425 0.079 Uiso 1 1 calc R U . . .
H47C H 0.061859 0.170380 0.776388 0.079 Uiso 1 1 calc R U . . .
C53 C 0.2602(5) 0.4975(8) 0.8556(2) 0.104(4) Uani 0.891(9) 1 d . . P A 1
H53A H 0.197308 0.526941 0.848512 0.156 Uiso 0.891(9) 1 calc R U P A 1
H53B H 0.299049 0.538399 0.883770 0.156 Uiso 0.891(9) 1 calc R U P A 1
H53C H 0.257331 0.425031 0.867685 0.156 Uiso 0.891(9) 1 calc R U P A 1
C6 C 0.5297(2) 0.4038(3) 0.66162(14) 0.0343(8) Uani 1 1 d . . . . .
H6 H 0.577974 0.375383 0.687760 0.041 Uiso 1 1 calc R U . . .
C16 C 0.2999(3) 0.6799(3) 0.44770(16) 0.0452(10) Uani 1 1 d . . . . .
H16 H 0.286313 0.725549 0.417669 0.054 Uiso 1 1 calc R U . . .
C22 C 0.3567(2) 0.4089(3) 0.62094(13) 0.0296(7) Uani 1 1 d . . . . .
C33 C -0.0299(4) -0.0700(4) 0.39412(16) 0.0556(12) Uani 1 1 d . . . . .
H33 H -0.044060 -0.132765 0.374356 0.067 Uiso 1 1 calc R U . . .
C27 C 0.0903(2) 0.3305(3) 0.55501(13) 0.0306(7) Uani 1 1 d . . . . .
C38 C 0.3918(4) -0.0435(4) 0.52889(18) 0.0641(14) Uani 1 1 d . . . . .
H38 H 0.430213 -0.101167 0.523901 0.077 Uiso 1 1 calc R U . . .
C5 C 0.4369(2) 0.3688(3) 0.65746(14) 0.0315(7) Uani 1 1 d . . . . .
C4 C 0.4162(2) 0.2823(3) 0.69068(14) 0.0328(8) Uani 1 1 d . . . . .
C21 C 0.4715(2) 0.5090(3) 0.58888(14) 0.0343(8) Uani 1 1 d . . . . .
C26 C 0.0723(2) 0.4312(3) 0.57742(13) 0.0317(7) Uani 1 1 d . . . . .
C8 C 0.6220(3) 0.5496(3) 0.61413(15) 0.0404(9) Uani 1 1 d . . . . .
C1 C 0.3011(3) 0.1664(3) 0.70624(15) 0.0379(8) Uani 1 1 d . . . . .
H1 H 0.238287 0.143632 0.699754 0.045 Uiso 1 1 calc R U . . .
C15 C 0.3902(3) 0.6741(3) 0.47628(15) 0.0414(9) Uani 1 1 d . . . . .
H15 H 0.438868 0.714779 0.466306 0.050 Uiso 1 1 calc R U . . .
C20 C 0.3784(2) 0.4801(3) 0.58246(13) 0.0307(7) Uani 1 1 d . . . . .
C34 C 0.0591(3) -0.0555(3) 0.42270(16) 0.0494(11) Uani 1 1 d . . . . .
H34 H 0.106499 -0.106149 0.422179 0.059 Uiso 1 1 calc R U . . .
C36 C 0.2477(3) 0.0435(3) 0.51106(14) 0.0388(9) Uani 1 1 d . . . . .
C31 C -0.0821(3) 0.0959(3) 0.42287(15) 0.0461(10) Uani 1 1 d . . . . .
H31 H -0.129791 0.146394 0.422463 0.055 Uiso 1 1 calc R U . . .
C19 C 0.3352(3) 0.5442(3) 0.53586(14) 0.0336(8) Uani 1 1 d . . . . .
C17 C 0.2292(3) 0.6198(3) 0.46245(15) 0.0421(9) Uani 1 1 d . . . . .
H17 H 0.168059 0.625407 0.442333 0.050 Uiso 1 1 calc R U . . .
C43 C 0.1358(3) 0.1612(3) 0.50915(14) 0.0344(8) Uani 1 1 d . . . . .
C3 C 0.4557(3) 0.1506(3) 0.75074(17) 0.0485(10) Uani 1 1 d . . . . .
H3 H 0.500906 0.115890 0.776341 0.058 Uiso 1 1 calc R U . . .
C51 C 0.2441(3) 0.4451(3) 0.75690(14) 0.0365(8) Uani 1 1 d . . . . .
C32 C -0.0989(3) 0.0042(3) 0.39346(16) 0.0546(12) Uani 1 1 d . . . . .
H32 H -0.158625 -0.007834 0.372585 0.066 Uiso 1 1 calc R U . . .
C42 C 0.2058(2) 0.2001(3) 0.54843(13) 0.0309(7) Uani 1 1 d . . . . .
C12 C 0.6345(3) 0.6891(4) 0.54904(17) 0.0516(11) Uani 1 1 d . . . . .
H12 H 0.608305 0.729712 0.518628 0.062 Uiso 1 1 calc R U . . .
C28 C 0.0217(2) 0.2851(3) 0.51531(14) 0.0332(8) Uani 1 1 d . . . . .
H28 H -0.038107 0.315531 0.505593 0.040 Uiso 1 1 calc R U . . .
C24 C 0.0574(3) 0.6242(3) 0.61701(16) 0.0449(10) Uani 1 1 d . . . . .
H24 H 0.051677 0.693279 0.629743 0.054 Uiso 1 1 calc R U . . .
C18 C 0.2459(3) 0.5517(3) 0.50598(14) 0.0353(8) Uani 1 1 d . . . . .
H18 H 0.196828 0.510649 0.515256 0.042 Uiso 1 1 calc R U . . .
C9 C 0.7142(3) 0.5647(4) 0.63790(17) 0.0505(11) Uani 1 1 d . . . . .
H9 H 0.742379 0.521924 0.666979 0.061 Uiso 1 1 calc R U . . .
C35 C 0.0761(3) 0.0358(3) 0.45204(14) 0.0398(9) Uani 1 1 d . . . . .
C37 C 0.3014(3) -0.0413(3) 0.50217(16) 0.0499(11) Uani 1 1 d . . . . .
H37 H 0.276805 -0.095975 0.478491 0.060 Uiso 1 1 calc R U . . .
C30 C 0.0062(3) 0.1125(3) 0.45299(14) 0.0386(9) Uani 1 1 d . . . . .
C39 C 0.4280(3) 0.0372(4) 0.56308(17) 0.0600(12) Uani 1 1 d . . . . .
H39 H 0.491703 0.035392 0.579441 0.072 Uiso 1 1 calc R U . . .
C29 C 0.0455(2) 0.1942(3) 0.49112(13) 0.0340(8) Uani 1 1 d . . . . .
C10 C 0.7644(3) 0.6438(4) 0.61824(19) 0.0627(14) Uani 1 1 d . . . . .
H10 H 0.826705 0.656594 0.635088 0.075 Uiso 1 1 calc R U . . .
C2 C 0.3668(3) 0.1112(3) 0.74082(16) 0.0453(10) Uani 1 1 d . . . . .
H2 H 0.351384 0.048321 0.757209 0.054 Uiso 1 1 calc R U . . .
C49 C -0.0227(4) 0.3527(4) 0.7816(2) 0.0702(15) Uani 1 1 d . . . . .
H49A H 0.022921 0.337547 0.813989 0.105 Uiso 1 1 calc R U . . .
H49B H -0.083626 0.325538 0.786049 0.105 Uiso 1 1 calc R U . . .
H49C H -0.026882 0.428335 0.775921 0.105 Uiso 1 1 calc R U . . .
C45 C 0.1024(3) 0.3394(3) 0.72203(15) 0.0353(8) Uani 1 1 d . . . . .
C54 C 0.3975(5) 0.4553(9) 0.8135(3) 0.126(4) Uani 0.891(9) 1 d . . P A 1
H54A H 0.439147 0.497792 0.839561 0.189 Uiso 0.891(9) 1 calc R U P A 1
H54B H 0.420008 0.454759 0.779018 0.189 Uiso 0.891(9) 1 calc R U P A 1
H54C H 0.396207 0.383730 0.827071 0.189 Uiso 0.891(9) 1 calc R U P A 1
C14 C 0.4063(3) 0.6070(3) 0.51969(14) 0.0357(8) Uani 1 1 d . . . . .
C55 C 0.3073(5) 0.6169(5) 0.7889(3) 0.097(3) Uani 0.891(9) 1 d . . P A 1
H55A H 0.245327 0.648612 0.784136 0.145 Uiso 0.891(9) 1 calc R U P A 1
H55B H 0.331392 0.621130 0.755033 0.145 Uiso 0.891(9) 1 calc R U P A 1
H55C H 0.349151 0.654305 0.817212 0.145 Uiso 0.891(9) 1 calc R U P A 1
C41 C 0.2809(3) 0.1246(3) 0.54858(15) 0.0375(8) Uani 1 1 d . . . . .
C50 C 0.1580(3) 0.4018(3) 0.76012(15) 0.0432(9) Uani 1 1 d . . . . .
H50 H 0.134150 0.416361 0.792080 0.052 Uiso 1 1 calc R U . . .
Cl1 Cl 0.36325(15) 0.74042(14) 0.62933(7) 0.1150(6) Uani 1 1 d . . . . .
Cl2 Cl 0.26950(10) 0.85118(12) 0.70323(7) 0.0893(5) Uani 1 1 d . . . . .
C56 C 0.3658(4) 0.8482(4) 0.6710(2) 0.0675(14) Uani 1 1 d . . . . .
H56A H 0.367044 0.912546 0.649396 0.081 Uiso 1 1 calc R U . . .
H56B H 0.423276 0.846459 0.698411 0.081 Uiso 1 1 calc R U . . .
C53A C 0.376(2) 0.560(2) 0.7960(12) 0.025(8) Uani 0.109(9) 1 d . . P A 2
H53D H 0.354554 0.614059 0.769461 0.037 Uiso 0.109(9) 1 calc R U P A 2
H53E H 0.420709 0.514363 0.782113 0.037 Uiso 0.109(9) 1 calc R U P A 2
H53F H 0.406404 0.592022 0.829743 0.037 Uiso 0.109(9) 1 calc R U P A 2
C55A C 0.317(4) 0.418(4) 0.853(2) 0.077(15) Uani 0.109(9) 1 d . U P A 2
H55D H 0.351720 0.456130 0.885810 0.116 Uiso 0.1095 1 d . U P A 2
H55E H 0.346530 0.359960 0.844890 0.116 Uiso 0.1095 1 d . U P A 2
H55F H 0.253630 0.403310 0.862660 0.116 Uiso 0.1095 1 d . U P A 2
C54A C 0.234(3) 0.592(4) 0.822(2) 0.065(14) Uani 0.109(9) 1 d . U P A 2
H54D H 0.191266 0.562469 0.843801 0.097 Uiso 0.109(9) 1 calc R U P A 2
H54E H 0.198201 0.622932 0.789060 0.097 Uiso 0.109(9) 1 calc R U P A 2
H54F H 0.272143 0.646168 0.842457 0.097 Uiso 0.109(9) 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 O1 2.142(2) . ?
Ir1 O2 2.117(2) . ?
Ir1 N1 2.021(3) . ?
Ir1 N3 2.023(3) . ?
Ir1 C44 1.983(3) . ?
Ir1 C22 1.998(3) . ?
O1 C45 1.274(4) . ?
O2 C51 1.267(4) . ?
N1 C4 1.363(4) . ?
N1 C1 1.336(4) . ?
N5 C13 1.406(5) . ?
N5 C21 1.359(4) . ?
N5 C14 1.401(5) . ?
N4 C25 1.334(5) . ?
N4 C26 1.339(4) . ?
N3 C23 1.340(4) . ?
N3 C26 1.362(4) . ?
N6 C36 1.403(5) . ?
N6 C43 1.362(4) . ?
N6 C35 1.409(5) . ?
N2 C4 1.336(5) . ?
N2 C3 1.335(5) . ?
C13 C8 1.418(6) . ?
C13 C12 1.383(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.370(5) . ?
C44 C27 1.444(5) . ?
C44 C42 1.415(5) . ?
C46 C48 1.530(6) . ?
C46 C47 1.536(6) . ?
C46 C49 1.534(6) . ?
C46 C45 1.536(5) . ?
C40 H40 0.9500 . ?
C40 C39 1.386(6) . ?
C40 C41 1.388(5) . ?
C52 C53 1.488(7) . ?
C52 C51 1.529(5) . ?
C52 C54 1.507(8) . ?
C52 C55 1.554(9) . ?
C52 C53A 1.39(3) . ?
C52 C55A 1.59(5) . ?
C52 C54A 1.62(4) . ?
C7 C6 1.380(5) . ?
C7 C21 1.380(5) . ?
C7 C8 1.474(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(6) . ?
C11 C10 1.379(7) . ?
C25 H25 0.9500 . ?
C25 C24 1.377(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C5 1.415(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.391(6) . ?
C16 C17 1.389(6) . ?
C22 C5 1.452(5) . ?
C22 C20 1.407(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(6) . ?
C33 C32 1.382(7) . ?
C27 C26 1.452(5) . ?
C27 C28 1.412(5) . ?
C38 H38 0.9500 . ?
C38 C37 1.374(6) . ?
C38 C39 1.390(7) . ?
C5 C4 1.452(5) . ?
C21 C20 1.391(5) . ?
C8 C9 1.389(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.374(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.379(5) . ?
C20 C19 1.482(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(5) . ?
C36 C37 1.381(5) . ?
C36 C41 1.431(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(6) . ?
C31 C30 1.394(5) . ?
C19 C18 1.392(5) . ?
C19 C14 1.427(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(5) . ?
C43 C42 1.387(5) . ?
C43 C29 1.385(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.375(6) . ?
C51 C50 1.389(5) . ?
C32 H32 0.9500 . ?
C42 C41 1.461(5) . ?
C12 H12 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.386(5) . ?
C24 H24 0.9500 . ?
C18 H18 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.391(6) . ?
C35 C30 1.420(6) . ?
C37 H37 0.9500 . ?
C30 C29 1.469(5) . ?
C39 H39 0.9500 . ?
C10 H10 0.9500 . ?
C2 H2 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C45 C50 1.396(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C50 H50 0.9500 . ?
Cl1 C56 1.732(5) . ?
Cl2 C56 1.742(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
C55A H55D 1.0151 . ?
C55A H55E 0.9008 . ?
C55A H55F 1.0127 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 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 87.54(9) . . ?
N1 Ir1 O1 93.12(10) . . ?
N1 Ir1 O2 82.01(10) . . ?
N1 Ir1 N3 173.14(10) . . ?
N3 Ir1 O1 81.32(10) . . ?
N3 Ir1 O2 93.69(10) . . ?
C44 Ir1 O1 87.42(11) . . ?
C44 Ir1 O2 173.07(11) . . ?
C44 Ir1 N1 103.02(12) . . ?
C44 Ir1 N3 80.85(12) . . ?
C44 Ir1 C22 98.94(13) . . ?
C22 Ir1 O1 172.28(11) . . ?
C22 Ir1 O2 86.47(11) . . ?
C22 Ir1 N1 81.23(13) . . ?
C22 Ir1 N3 103.91(12) . . ?
C45 O1 Ir1 125.2(2) . . ?
C51 O2 Ir1 126.6(2) . . ?
C4 N1 Ir1 113.1(2) . . ?
C1 N1 Ir1 126.6(3) . . ?
C1 N1 C4 119.1(3) . . ?
C21 N5 C13 107.4(3) . . ?
C21 N5 C14 107.4(3) . . ?
C14 N5 C13 144.9(3) . . ?
C25 N4 C26 116.7(3) . . ?
C23 N3 Ir1 126.9(3) . . ?
C23 N3 C26 118.8(3) . . ?
C26 N3 Ir1 112.6(2) . . ?
C36 N6 C35 145.6(3) . . ?
C43 N6 C36 106.7(3) . . ?
C43 N6 C35 107.2(3) . . ?
C3 N2 C4 116.6(3) . . ?
N5 C13 C8 107.6(3) . . ?
C12 C13 N5 130.0(4) . . ?
C12 C13 C8 122.4(4) . . ?
N3 C23 H23 119.8 . . ?
N3 C23 C24 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C27 C44 Ir1 111.5(2) . . ?
C42 C44 Ir1 133.6(3) . . ?
C42 C44 C27 114.2(3) . . ?
C48 C46 C47 109.7(4) . . ?
C48 C46 C49 109.7(4) . . ?
C48 C46 C45 108.6(3) . . ?
C49 C46 C47 108.0(3) . . ?
C49 C46 C45 113.2(3) . . ?
C45 C46 C47 107.6(3) . . ?
C39 C40 H40 120.3 . . ?
C39 C40 C41 119.4(4) . . ?
C41 C40 H40 120.3 . . ?
C53 C52 C51 115.2(4) . . ?
C53 C52 C54 112.2(6) . . ?
C53 C52 C55 107.7(5) . . ?
C51 C52 C55 106.4(4) . . ?
C51 C52 C55A 106.4(17) . . ?
C51 C52 C54A 105.8(17) . . ?
C54 C52 C51 107.0(4) . . ?
C54 C52 C55 107.9(6) . . ?
C53A C52 C51 116.9(13) . . ?
C53A C52 C55A 118(2) . . ?
C53A C52 C54A 100(2) . . ?
C55A C52 C54A 108(3) . . ?
C6 C7 C21 114.0(3) . . ?
C6 C7 C8 142.5(4) . . ?
C21 C7 C8 103.5(3) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.7(4) . . ?
N4 C25 H25 118.4 . . ?
N4 C25 C24 123.2(4) . . ?
C24 C25 H25 118.4 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C7 C6 H6 121.1 . . ?
C7 C6 C5 117.8(3) . . ?
C5 C6 H6 121.1 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C17 C16 C15 120.9(4) . . ?
C5 C22 Ir1 110.7(2) . . ?
C20 C22 Ir1 134.4(3) . . ?
C20 C22 C5 114.4(3) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C32 C33 C34 122.1(4) . . ?
C44 C27 C26 113.6(3) . . ?
C28 C27 C44 127.2(3) . . ?
C28 C27 C26 119.2(3) . . ?
C37 C38 H38 119.4 . . ?
C37 C38 C39 121.2(4) . . ?
C39 C38 H38 119.4 . . ?
C6 C5 C22 126.3(3) . . ?
C6 C5 C4 119.4(3) . . ?
C4 C5 C22 114.2(3) . . ?
N1 C4 C5 114.6(3) . . ?
N2 C4 N1 123.0(3) . . ?
N2 C4 C5 122.4(3) . . ?
N5 C21 C7 113.7(3) . . ?
N5 C21 C20 114.4(3) . . ?
C7 C21 C20 131.8(3) . . ?
N4 C26 N3 123.3(3) . . ?
N4 C26 C27 122.1(3) . . ?
N3 C26 C27 114.6(3) . . ?
C13 C8 C7 107.7(3) . . ?
C9 C8 C13 118.9(4) . . ?
C9 C8 C7 133.3(4) . . ?
N1 C1 H1 119.9 . . ?
N1 C1 C2 120.2(4) . . ?
C2 C1 H1 119.9 . . ?
C16 C15 H15 121.3 . . ?
C14 C15 C16 117.3(4) . . ?
C14 C15 H15 121.3 . . ?
C22 C20 C19 142.2(3) . . ?
C21 C20 C22 115.2(3) . . ?
C21 C20 C19 102.6(3) . . ?
C33 C34 H34 121.5 . . ?
C35 C34 C33 117.1(4) . . ?
C35 C34 H34 121.5 . . ?
N6 C36 C41 107.6(3) . . ?
C37 C36 N6 129.5(4) . . ?
C37 C36 C41 122.8(4) . . ?
C32 C31 H31 120.6 . . ?
C32 C31 C30 118.7(4) . . ?
C30 C31 H31 120.6 . . ?
C18 C19 C20 134.2(3) . . ?
C18 C19 C14 117.8(3) . . ?
C14 C19 C20 108.0(3) . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.5(4) . . ?
C18 C17 H17 119.2 . . ?
N6 C43 C42 114.5(3) . . ?
N6 C43 C29 113.5(3) . . ?
C29 C43 C42 131.8(3) . . ?
N2 C3 H3 118.3 . . ?
N2 C3 C2 123.4(4) . . ?
C2 C3 H3 118.3 . . ?
O2 C51 C52 113.5(3) . . ?
O2 C51 C50 125.8(3) . . ?
C50 C51 C52 120.7(3) . . ?
C33 C32 C31 121.0(4) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C44 C42 C41 141.8(3) . . ?
C43 C42 C44 115.1(3) . . ?
C43 C42 C41 103.0(3) . . ?
C13 C12 C11 117.1(4) . . ?
C13 C12 H12 121.5 . . ?
C11 C12 H12 121.5 . . ?
C27 C28 H28 121.4 . . ?
C29 C28 C27 117.2(3) . . ?
C29 C28 H28 121.4 . . ?
C23 C24 C25 117.5(4) . . ?
C23 C24 H24 121.3 . . ?
C25 C24 H24 121.3 . . ?
C19 C18 H18 120.3 . . ?
C17 C18 C19 119.3(3) . . ?
C17 C18 H18 120.3 . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.6(4) . . ?
C10 C9 H9 120.7 . . ?
N6 C35 C30 107.7(3) . . ?
C34 C35 N6 130.1(4) . . ?
C34 C35 C30 122.2(4) . . ?
C38 C37 C36 117.4(4) . . ?
C38 C37 H37 121.3 . . ?
C36 C37 H37 121.3 . . ?
C31 C30 C35 119.0(3) . . ?
C31 C30 C29 133.2(4) . . ?
C35 C30 C29 107.7(3) . . ?
C40 C39 C38 121.3(4) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C43 C29 C28 114.1(3) . . ?
C43 C29 C30 103.8(3) . . ?
C28 C29 C30 142.0(4) . . ?
C11 C10 C9 121.3(4) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C1 C2 C3 117.3(4) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 H2 121.3 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O1 C45 C46 114.0(3) . . ?
O1 C45 C50 126.0(3) . . ?
C50 C45 C46 120.0(3) . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N5 C14 C19 107.7(3) . . ?
C15 C14 N5 129.2(3) . . ?
C15 C14 C19 123.1(4) . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C40 C41 C36 117.6(3) . . ?
C40 C41 C42 134.1(4) . . ?
C36 C41 C42 108.1(3) . . ?
C51 C50 C45 127.8(3) . . ?
C51 C50 H50 116.1 . . ?
C45 C50 H50 116.1 . . ?
Cl1 C56 Cl2 111.4(3) . . ?
Cl1 C56 H56A 109.3 . . ?
Cl1 C56 H56B 109.3 . . ?
Cl2 C56 H56A 109.3 . . ?
Cl2 C56 H56B 109.3 . . ?
H56A C56 H56B 108.0 . . ?
C52 C53A H53D 109.5 . . ?
C52 C53A H53E 109.5 . . ?
C52 C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C52 C55A H55D 106.2 . . ?
C52 C55A H55E 112.9 . . ?
C52 C55A H55F 106.3 . . ?
H55D C55A H55E 113.2 . . ?
H55D C55A H55F 104.2 . . ?
H55E C55A H55F 113.4 . . ?
C52 C54A H54D 109.5 . . ?
C52 C54A H54E 109.5 . . ?
C52 C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 O1 C45 C46 170.8(2) . . . . ?
Ir1 O1 C45 C50 -10.8(5) . . . . ?
Ir1 O2 C51 C52 172.0(3) . . . . ?
Ir1 O2 C51 C50 -8.3(6) . . . . ?
Ir1 N1 C4 N2 163.1(3) . . . . ?
Ir1 N1 C4 C5 -18.3(4) . . . . ?
Ir1 N1 C1 C2 -165.4(3) . . . . ?
Ir1 N3 C23 C24 -161.7(3) . . . . ?
Ir1 N3 C26 N4 162.0(3) . . . . ?
Ir1 N3 C26 C27 -19.9(3) . . . . ?
Ir1 C44 C27 C26 17.3(3) . . . . ?
Ir1 C44 C27 C28 -165.2(3) . . . . ?
Ir1 C44 C42 C43 165.1(3) . . . . ?
Ir1 C44 C42 C41 -9.5(7) . . . . ?
Ir1 C22 C5 C6 -165.2(3) . . . . ?
Ir1 C22 C5 C4 17.0(4) . . . . ?
Ir1 C22 C20 C21 164.9(3) . . . . ?
Ir1 C22 C20 C19 -10.6(7) . . . . ?
O1 C45 C50 C51 2.9(7) . . . . ?
O2 C51 C50 C45 7.9(7) . . . . ?
N1 C1 C2 C3 3.2(6) . . . . ?
N5 C13 C8 C7 -1.0(4) . . . . ?
N5 C13 C8 C9 -178.8(3) . . . . ?
N5 C13 C12 C11 176.7(4) . . . . ?
N5 C21 C20 C22 -175.3(3) . . . . ?
N5 C21 C20 C19 1.9(4) . . . . ?
N4 C25 C24 C23 -2.4(6) . . . . ?
N3 C23 C24 C25 0.7(6) . . . . ?
N6 C36 C37 C38 174.6(4) . . . . ?
N6 C36 C41 C40 -173.7(3) . . . . ?
N6 C36 C41 C42 2.7(4) . . . . ?
N6 C43 C42 C44 -174.4(3) . . . . ?
N6 C43 C42 C41 2.1(4) . . . . ?
N6 C43 C29 C28 177.7(3) . . . . ?
N6 C43 C29 C30 0.5(4) . . . . ?
N6 C35 C30 C31 -178.5(3) . . . . ?
N6 C35 C30 C29 -2.2(4) . . . . ?
N2 C3 C2 C1 -4.0(6) . . . . ?
C13 N5 C21 C7 -3.0(4) . . . . ?
C13 N5 C21 C20 173.2(3) . . . . ?
C13 N5 C14 C15 11.5(8) . . . . ?
C13 N5 C14 C19 -170.8(5) . . . . ?
C13 C8 C9 C10 2.3(6) . . . . ?
C23 N3 C26 N4 -4.3(5) . . . . ?
C23 N3 C26 C27 173.8(3) . . . . ?
C44 C27 C26 N4 180.0(3) . . . . ?
C44 C27 C26 N3 1.9(4) . . . . ?
C44 C27 C28 C29 -3.8(5) . . . . ?
C44 C42 C41 C40 -12.5(8) . . . . ?
C44 C42 C41 C36 172.1(4) . . . . ?
C46 C45 C50 C51 -178.8(4) . . . . ?
C52 C51 C50 C45 -172.5(4) . . . . ?
C7 C6 C5 C22 -2.8(5) . . . . ?
C7 C6 C5 C4 175.0(3) . . . . ?
C7 C21 C20 C22 0.0(6) . . . . ?
C7 C21 C20 C19 177.2(4) . . . . ?
C7 C8 C9 C10 -175.0(4) . . . . ?
C25 N4 C26 N3 2.7(5) . . . . ?
C25 N4 C26 C27 -175.3(3) . . . . ?
C48 C46 C45 O1 -49.1(4) . . . . ?
C48 C46 C45 C50 132.4(4) . . . . ?
C47 C46 C45 O1 69.5(4) . . . . ?
C47 C46 C45 C50 -109.0(4) . . . . ?
C53 C52 C51 O2 -176.3(6) . . . . ?
C53 C52 C51 C50 4.1(7) . . . . ?
C6 C7 C21 N5 -179.2(3) . . . . ?
C6 C7 C21 C20 5.5(6) . . . . ?
C6 C7 C8 C13 -178.5(5) . . . . ?
C6 C7 C8 C9 -1.1(8) . . . . ?
C6 C5 C4 N1 -177.2(3) . . . . ?
C6 C5 C4 N2 1.4(5) . . . . ?
C16 C15 C14 N5 177.6(3) . . . . ?
C16 C15 C14 C19 0.3(6) . . . . ?
C16 C17 C18 C19 0.7(6) . . . . ?
C22 C5 C4 N1 0.8(4) . . . . ?
C22 C5 C4 N2 179.4(3) . . . . ?
C22 C20 C19 C18 -7.9(8) . . . . ?
C22 C20 C19 C14 174.6(4) . . . . ?
C33 C34 C35 N6 176.7(4) . . . . ?
C33 C34 C35 C30 -0.4(5) . . . . ?
C27 C44 C42 C43 -4.8(4) . . . . ?
C27 C44 C42 C41 -179.4(4) . . . . ?
C27 C28 C29 C43 -1.1(5) . . . . ?
C27 C28 C29 C30 174.5(4) . . . . ?
C5 C22 C20 C21 -6.4(4) . . . . ?
C5 C22 C20 C19 178.1(4) . . . . ?
C4 N1 C1 C2 1.2(5) . . . . ?
C4 N2 C3 C2 0.3(6) . . . . ?
C21 N5 C13 C8 2.3(4) . . . . ?
C21 N5 C13 C12 -176.0(4) . . . . ?
C21 N5 C14 C15 -176.9(4) . . . . ?
C21 N5 C14 C19 0.8(4) . . . . ?
C21 C7 C6 C5 -3.8(5) . . . . ?
C21 C7 C8 C13 -0.7(4) . . . . ?
C21 C7 C8 C9 176.7(4) . . . . ?
C21 C20 C19 C18 176.3(4) . . . . ?
C21 C20 C19 C14 -1.3(4) . . . . ?
C26 N4 C25 C24 0.7(5) . . . . ?
C26 N3 C23 C24 2.4(5) . . . . ?
C26 C27 C28 C29 173.6(3) . . . . ?
C8 C13 C12 C11 -1.5(6) . . . . ?
C8 C7 C6 C5 173.9(4) . . . . ?
C8 C7 C21 N5 2.3(4) . . . . ?
C8 C7 C21 C20 -173.0(4) . . . . ?
C8 C9 C10 C11 -2.4(7) . . . . ?
C1 N1 C4 N2 -5.3(5) . . . . ?
C1 N1 C4 C5 173.2(3) . . . . ?
C15 C16 C17 C18 -0.2(6) . . . . ?
C20 C22 C5 C6 8.2(5) . . . . ?
C20 C22 C5 C4 -169.7(3) . . . . ?
C20 C19 C18 C17 -178.0(4) . . . . ?
C20 C19 C14 N5 0.3(4) . . . . ?
C20 C19 C14 C15 178.2(3) . . . . ?
C34 C33 C32 C31 -1.7(6) . . . . ?
C34 C35 C30 C31 -0.8(5) . . . . ?
C34 C35 C30 C29 175.5(3) . . . . ?
C36 N6 C43 C42 -0.5(4) . . . . ?
C36 N6 C43 C29 -176.3(3) . . . . ?
C36 N6 C35 C34 -4.4(8) . . . . ?
C36 N6 C35 C30 173.1(5) . . . . ?
C31 C30 C29 C43 176.7(4) . . . . ?
C31 C30 C29 C28 0.8(8) . . . . ?
C17 C16 C15 C14 -0.3(6) . . . . ?
C43 N6 C36 C37 -179.6(4) . . . . ?
C43 N6 C36 C41 -1.4(4) . . . . ?
C43 N6 C35 C34 -175.0(4) . . . . ?
C43 N6 C35 C30 2.4(4) . . . . ?
C43 C42 C41 C40 172.6(4) . . . . ?
C43 C42 C41 C36 -2.8(4) . . . . ?
C3 N2 C4 N1 4.5(5) . . . . ?
C3 N2 C4 C5 -174.0(3) . . . . ?
C32 C33 C34 C35 1.6(6) . . . . ?
C32 C31 C30 C35 0.8(5) . . . . ?
C32 C31 C30 C29 -174.4(4) . . . . ?
C42 C44 C27 C26 -170.6(3) . . . . ?
C42 C44 C27 C28 6.9(5) . . . . ?
C42 C43 C29 C28 2.8(6) . . . . ?
C42 C43 C29 C30 -174.4(4) . . . . ?
C12 C13 C8 C7 177.6(4) . . . . ?
C12 C13 C8 C9 -0.3(6) . . . . ?
C12 C11 C10 C9 0.6(7) . . . . ?
C28 C27 C26 N4 2.3(5) . . . . ?
C28 C27 C26 N3 -175.9(3) . . . . ?
C18 C19 C14 N5 -177.7(3) . . . . ?
C18 C19 C14 C15 0.2(5) . . . . ?
C35 N6 C36 C37 9.7(8) . . . . ?
C35 N6 C36 C41 -172.0(4) . . . . ?
C35 N6 C43 C42 174.0(3) . . . . ?
C35 N6 C43 C29 -1.8(4) . . . . ?
C35 C30 C29 C43 1.1(4) . . . . ?
C35 C30 C29 C28 -174.8(4) . . . . ?
C37 C38 C39 C40 3.5(7) . . . . ?
C37 C36 C41 C40 4.7(6) . . . . ?
C37 C36 C41 C42 -178.9(3) . . . . ?
C30 C31 C32 C33 0.4(6) . . . . ?
C39 C40 C41 C36 -1.9(6) . . . . ?
C39 C40 C41 C42 -177.0(4) . . . . ?
C39 C38 C37 C36 -0.7(7) . . . . ?
C29 C43 C42 C44 0.4(6) . . . . ?
C29 C43 C42 C41 177.0(4) . . . . ?
C10 C11 C12 C13 1.4(7) . . . . ?
C49 C46 C45 O1 -171.2(4) . . . . ?
C49 C46 C45 C50 10.3(5) . . . . ?
C54 C52 C51 O2 -50.7(6) . . . . ?
C54 C52 C51 C50 129.6(6) . . . . ?
C14 N5 C13 C8 174.0(5) . . . . ?
C14 N5 C13 C12 -4.4(8) . . . . ?
C14 N5 C21 C7 -178.0(3) . . . . ?
C14 N5 C21 C20 -1.8(4) . . . . ?
C14 C19 C18 C17 -0.6(5) . . . . ?
C55 C52 C51 O2 64.4(5) . . . . ?
C55 C52 C51 C50 -115.2(5) . . . . ?
C41 C40 C39 C38 -2.0(7) . . . . ?
C41 C36 C37 C38 -3.4(6) . . . . ?
C53A C52 C51 O2 12.4(15) . . . . ?
C53A C52 C51 C50 -167.3(15) . . . . ?
C55A C52 C51 O2 -122(3) . . . . ?
C55A C52 C51 C50 58(3) . . . . ?
C54A C52 C51 O2 123.1(19) . . . . ?
C54A C52 C51 C50 -57(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
