# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Ir1dpyxL4_16srv479
_database_code_depnum_ccdc_archive 'CCDC 2006844'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2020-06-01 deposited with the CCDC.	2020-07-10 downloaded from the CCDC.
;


_audit_creation_date             2016-12-14
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H29 Ir N5 O2, F6 P, C2 H3 N'
_chemical_formula_sum            'C34 H32 F6 Ir N6 O2 P'
_chemical_formula_weight         893.83
_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'
O O 0.0106 0.0060 '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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   11.4532(5)
_cell_length_b                   15.8034(7)
_cell_length_c                   18.1543(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.0909(16)
_cell_angle_gamma                90.00
_cell_volume                     3273.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      31.57
_cell_measurement_theta_min      2.40
_exptl_absorpt_coefficient_mu    4.206
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0871 before and 0.0418 after correction.
The Ratio of minimum to maximum transmission is 0.6619.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_exptl_special_details           ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            71211
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.40
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                8563
_reflns_number_total             9548
_reflns_threshold_expression     >2sigma(I)
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.809
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         9548
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0161
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0120P)²+3.3000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0348
_refine_ls_wR_factor_ref         0.0367
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C10(H10), C11(H11), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C24(H24), C29(H29), C30(H30), C31(H31),
  C32(H32)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C14(H14A,H14B,H14C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C2S(H2SA,H2SB,H2SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Ir1 Ir 0.370623(5) 0.324619(4) 0.673333(3) 0.00869(2) Uani 1 d . . .
O1 O 0.45082(10) 0.33310(7) 0.77758(6) 0.0126(2) Uani 1 d . . .
O2 O 0.25885(13) 0.43371(10) 1.03269(7) 0.0281(3) Uani 1 d . . .
N1 N 0.26920(12) 0.31464(8) 0.57693(8) 0.0113(3) Uani 1 d . . .
N2 N 0.11660(12) 0.31803(9) 0.65376(8) 0.0142(3) Uani 1 d . . .
N3 N 0.20397(12) 0.33416(9) 0.70949(8) 0.0112(3) Uani 1 d . . .
N4 N 0.39145(12) 0.19696(9) 0.68130(7) 0.0113(3) Uani 1 d . . .
N5 N 0.40181(12) 0.44988(9) 0.65249(8) 0.0117(3) Uani 1 d . . .
C1 C 0.30759(15) 0.31075(10) 0.50832(9) 0.0138(3) Uani 1 d . . .
H1 H 0.3897 0.3107 0.5040 0.017 Uiso 1 calc . . R
C2 C 0.23318(16) 0.30687(11) 0.44518(10) 0.0177(3) Uani 1 d . . .
H2 H 0.2628 0.3055 0.3980 0.021 Uiso 1 calc . . R
C3 C 0.11302(17) 0.30504(12) 0.45166(10) 0.0208(4) Uani 1 d . . .
H3 H 0.0596 0.3015 0.4086 0.025 Uiso 1 calc . . R
C4 C 0.07191(16) 0.30834(12) 0.52048(10) 0.0203(4) Uani 1 d . . .
H4 H -0.0100 0.3071 0.5254 0.024 Uiso 1 calc . . R
C5 C 0.15215(14) 0.31356(10) 0.58344(9) 0.0135(3) Uani 1 d . . .
C6 C -0.00530(14) 0.31183(12) 0.66918(10) 0.0179(3) Uani 1 d . . .
H6A H -0.0100 0.2864 0.7181 0.027 Uiso 1 calc . . GR
H6B H -0.0480 0.2764 0.6316 0.027 Uiso 1 calc . . GR
H6C H -0.0402 0.3685 0.6683 0.027 Uiso 1 calc . . GR
C7 C 0.18024(14) 0.35424(11) 0.77551(9) 0.0127(3) Uani 1 d . . .
H7 H 0.1003 0.3602 0.7848 0.015 Uiso 1 calc . . R
C8 C 0.26915(14) 0.36811(10) 0.83594(9) 0.0125(3) Uani 1 d . . .
C9 C 0.39148(14) 0.35414(10) 0.83513(9) 0.0122(3) Uani 1 d . . .
C10 C 0.46076(15) 0.36529(11) 0.90286(9) 0.0161(3) Uani 1 d . . .
H10 H 0.5424 0.3540 0.9046 0.019 Uiso 1 calc . . R
C11 C 0.41480(16) 0.39171(12) 0.96616(10) 0.0186(3) Uani 1 d . . .
H11 H 0.4649 0.3991 1.0103 0.022 Uiso 1 calc . . R
C12 C 0.29507(16) 0.40782(12) 0.96632(10) 0.0187(3) Uani 1 d . . .
C13 C 0.22385(15) 0.39575(11) 0.90226(9) 0.0154(3) Uani 1 d . . .
H13 H 0.1422 0.4061 0.9023 0.018 Uiso 1 calc . . R
C14 C 0.13751(18) 0.45230(15) 1.03425(11) 0.0289(5) Uani 1 d . . .
H14A H 0.1149 0.4965 0.9979 0.043 Uiso 1 calc . . GR
H14B H 0.1227 0.4721 1.0837 0.043 Uiso 1 calc . . GR
H14C H 0.0914 0.4011 1.0223 0.043 Uiso 1 calc . . GR
C15 C 0.31624(15) 0.14404(11) 0.71030(9) 0.0141(3) Uani 1 d . . .
H15 H 0.2456 0.1664 0.7260 0.017 Uiso 1 calc . . R
C16 C 0.33735(16) 0.05859(11) 0.71817(10) 0.0170(3) Uani 1 d . . .
H16 H 0.2819 0.0224 0.7381 0.020 Uiso 1 calc . . R
C17 C 0.44154(15) 0.02675(11) 0.69625(9) 0.0165(3) Uani 1 d . . .
H17 H 0.4597 -0.0316 0.7025 0.020 Uiso 1 calc . . R
C18 C 0.51906(15) 0.08060(11) 0.66524(9) 0.0151(3) Uani 1 d . . .
H18 H 0.5900 0.0587 0.6496 0.018 Uiso 1 calc . . R
C19 C 0.49420(14) 0.16645(10) 0.65679(9) 0.0116(3) Uani 1 d . . .
C20 C 0.56631(13) 0.23232(10) 0.62423(9) 0.0111(3) Uani 1 d . . .
C21 C 0.52107(13) 0.31401(10) 0.63180(9) 0.0109(3) Uani 1 d . . .
C22 C 0.57269(14) 0.38805(11) 0.60657(9) 0.0126(3) Uani 1 d . . .
C23 C 0.67538(14) 0.37931(11) 0.56932(9) 0.0145(3) Uani 1 d . . .
C24 C 0.71620(14) 0.29720(12) 0.55951(9) 0.0153(3) Uani 1 d . . .
H24 H 0.7833 0.2911 0.5328 0.018 Uiso 1 calc . . R
C25 C 0.66686(14) 0.22284(11) 0.58570(9) 0.0140(3) Uani 1 d . . .
C26 C 0.72470(16) 0.13997(12) 0.56998(11) 0.0204(4) Uani 1 d . . .
H26A H 0.7581 0.1149 0.6165 0.031 Uiso 1 calc . . GR
H26B H 0.7872 0.1498 0.5375 0.031 Uiso 1 calc . . GR
H26C H 0.6664 0.1013 0.5457 0.031 Uiso 1 calc . . GR
C27 C 0.74283(16) 0.45191(12) 0.53951(11) 0.0216(4) Uani 1 d . . .
H27A H 0.6915 0.4836 0.5032 0.032 Uiso 1 calc . . GR
H27B H 0.8100 0.4298 0.5157 0.032 Uiso 1 calc . . GR
H27C H 0.7707 0.4895 0.5802 0.032 Uiso 1 calc . . GR
C28 C 0.50462(14) 0.46495(11) 0.62040(9) 0.0131(3) Uani 1 d . . .
C29 C 0.53363(16) 0.54830(11) 0.60483(10) 0.0188(3) Uani 1 d . . .
H29 H 0.6048 0.5598 0.5836 0.023 Uiso 1 calc . . R
C30 C 0.46022(18) 0.61467(12) 0.61987(11) 0.0228(4) Uani 1 d . . .
H30 H 0.4810 0.6713 0.6093 0.027 Uiso 1 calc . . R
C31 C 0.35631(17) 0.59761(12) 0.65045(11) 0.0213(4) Uani 1 d . . .
H31 H 0.3038 0.6420 0.6602 0.026 Uiso 1 calc . . R
C32 C 0.33061(15) 0.51445(11) 0.66655(10) 0.0157(3) Uani 1 d . . .
H32 H 0.2600 0.5025 0.6884 0.019 Uiso 1 calc . . R
P1 P 0.99313(4) 0.43138(3) 0.26201(3) 0.01740(9) Uani 1 d . . .
F1 F 1.02847(11) 0.38028(8) 0.19147(7) 0.0291(3) Uani 1 d . . .
F2 F 0.93276(11) 0.34861(8) 0.29223(7) 0.0315(3) Uani 1 d . . .
F3 F 1.11514(10) 0.40577(9) 0.30631(7) 0.0323(3) Uani 1 d . . .
F4 F 1.05445(11) 0.51473(8) 0.23202(7) 0.0294(3) Uani 1 d . . .
F5 F 0.87191(10) 0.45841(8) 0.21830(7) 0.0305(3) Uani 1 d . . .
F6 F 0.95841(10) 0.48326(8) 0.33275(7) 0.0295(3) Uani 1 d . . .
N1S N 0.8681(2) 0.18289(18) 0.40373(13) 0.0590(8) Uani 1 d . . .
C1S C 0.81506(19) 0.18218(14) 0.34781(12) 0.0297(5) Uani 1 d . . .
C2S C 0.74658(17) 0.18213(14) 0.27663(11) 0.0253(4) Uani 1 d . . .
H2SA H 0.7668 0.1322 0.2483 0.038 Uiso 1 calc . . GR
H2SB H 0.7638 0.2335 0.2493 0.038 Uiso 1 calc . . GR
H2SC H 0.6629 0.1806 0.2842 0.038 Uiso 1 calc . . GR


_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 2.0334(12) . ?
Ir1 N1 2.0190(14) . ?
Ir1 N3 2.0782(13) . ?
Ir1 N4 2.0352(14) . ?
Ir1 N5 2.0527(14) . ?
Ir1 C21 1.9483(16) . ?
O1 C9 1.3379(19) . ?
O2 C12 1.371(2) . ?
O2 C14 1.423(2) . ?
N1 C1 1.359(2) . ?
N1 C5 1.356(2) . ?
N2 N3 1.3822(19) . ?
N2 C5 1.376(2) . ?
N2 C6 1.451(2) . ?
N3 C7 1.292(2) . ?
N4 C15 1.341(2) . ?
N4 C19 1.381(2) . ?
N5 C28 1.380(2) . ?
N5 C32 1.345(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.368(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.404(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.446(2) . ?
C8 C9 1.420(2) . ?
C8 C13 1.421(2) . ?
C9 C10 1.414(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.371(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(3) . ?
C12 C13 1.373(2) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.377(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(2) . ?
C19 C20 1.484(2) . ?
C20 C21 1.402(2) . ?
C20 C25 1.408(2) . ?
C21 C22 1.406(2) . ?
C22 C23 1.415(2) . ?
C22 C28 1.477(2) . ?
C23 C24 1.396(2) . ?
C23 C27 1.510(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.405(2) . ?
C25 C26 1.506(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.394(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(2) . ?
C32 H32 0.9500 . ?
P1 F1 1.5962(12) . ?
P1 F2 1.5991(13) . ?
P1 F3 1.6012(13) . ?
P1 F4 1.6101(12) . ?
P1 F5 1.5951(12) . ?
P1 F6 1.6032(12) . ?
N1S C1S 1.136(3) . ?
C1S C2S 1.451(3) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 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
O1 Ir1 N3 93.03(5) . . ?
O1 Ir1 N4 87.63(5) . . ?
O1 Ir1 N5 92.09(5) . . ?
N1 Ir1 O1 171.70(5) . . ?
N1 Ir1 N3 78.79(5) . . ?
N1 Ir1 N4 92.23(5) . . ?
N1 Ir1 N5 90.67(5) . . ?
N4 Ir1 N3 98.89(5) . . ?
N4 Ir1 N5 161.42(6) . . ?
N5 Ir1 N3 99.67(5) . . ?
C21 Ir1 O1 91.37(6) . . ?
C21 Ir1 N1 96.80(6) . . ?
C21 Ir1 N3 175.57(6) . . ?
C21 Ir1 N4 80.80(6) . . ?
C21 Ir1 N5 80.63(6) . . ?
C9 O1 Ir1 121.63(10) . . ?
C12 O2 C14 116.83(15) . . ?
C1 N1 Ir1 126.16(11) . . ?
C5 N1 Ir1 115.00(11) . . ?
C5 N1 C1 118.83(14) . . ?
N3 N2 C6 121.17(14) . . ?
C5 N2 N3 115.72(13) . . ?
C5 N2 C6 123.00(14) . . ?
N2 N3 Ir1 112.40(10) . . ?
C7 N3 Ir1 125.85(11) . . ?
C7 N3 N2 121.74(14) . . ?
C15 N4 Ir1 124.80(11) . . ?
C15 N4 C19 120.26(14) . . ?
C19 N4 Ir1 114.89(11) . . ?
C28 N5 Ir1 114.41(11) . . ?
C32 N5 Ir1 125.34(12) . . ?
C32 N5 C28 120.25(15) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.82(16) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.52(17) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.79(17) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.33(17) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 N2 117.16(14) . . ?
N1 C5 C4 120.69(16) . . ?
N2 C5 C4 122.15(16) . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 H7 118.3 . . ?
N3 C7 C8 123.31(15) . . ?
C8 C7 H7 118.3 . . ?
C9 C8 C7 126.71(15) . . ?
C9 C8 C13 119.43(15) . . ?
C13 C8 C7 113.82(15) . . ?
O1 C9 C8 128.09(15) . . ?
O1 C9 C10 115.17(14) . . ?
C10 C9 C8 116.72(15) . . ?
C9 C10 H10 118.7 . . ?
C11 C10 C9 122.64(16) . . ?
C11 C10 H10 118.7 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.53(16) . . ?
C12 C11 H11 119.7 . . ?
O2 C12 C11 115.50(16) . . ?
O2 C12 C13 125.62(17) . . ?
C13 C12 C11 118.88(16) . . ?
C8 C13 H13 119.1 . . ?
C12 C13 C8 121.73(16) . . ?
C12 C13 H13 119.1 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 H15 118.7 . . ?
N4 C15 C16 122.63(16) . . ?
C16 C15 H15 118.7 . . ?
C15 C16 H16 120.8 . . ?
C15 C16 C17 118.31(16) . . ?
C17 C16 H16 120.8 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.54(16) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.76(16) . . ?
C19 C18 H18 119.6 . . ?
N4 C19 C18 118.45(15) . . ?
N4 C19 C20 113.80(14) . . ?
C18 C19 C20 127.74(15) . . ?
C21 C20 C19 112.54(14) . . ?
C21 C20 C25 118.20(15) . . ?
C25 C20 C19 129.21(15) . . ?
C20 C21 Ir1 117.66(12) . . ?
C20 C21 C22 124.37(15) . . ?
C22 C21 Ir1 117.80(12) . . ?
C21 C22 C23 117.78(15) . . ?
C21 C22 C28 112.69(14) . . ?
C23 C22 C28 129.44(15) . . ?
C22 C23 C27 124.80(16) . . ?
C24 C23 C22 116.99(15) . . ?
C24 C23 C27 118.21(15) . . ?
C23 C24 H24 117.1 . . ?
C23 C24 C25 125.80(15) . . ?
C25 C24 H24 117.1 . . ?
C20 C25 C26 125.43(16) . . ?
C24 C25 C20 116.78(15) . . ?
C24 C25 C26 117.80(15) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C28 C22 114.38(14) . . ?
N5 C28 C29 118.45(15) . . ?
C29 C28 C22 127.17(15) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.03(17) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.33(17) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 120.8 . . ?
C32 C31 C30 118.45(17) . . ?
C32 C31 H31 120.8 . . ?
N5 C32 C31 122.46(16) . . ?
N5 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
F1 P1 F2 90.54(7) . . ?
F1 P1 F3 90.17(7) . . ?
F1 P1 F4 89.62(7) . . ?
F1 P1 F6 179.55(8) . . ?
F2 P1 F3 90.32(7) . . ?
F2 P1 F4 179.66(8) . . ?
F2 P1 F6 89.89(7) . . ?
F3 P1 F4 89.38(7) . . ?
F3 P1 F6 89.68(7) . . ?
F5 P1 F1 90.45(7) . . ?
F5 P1 F2 90.34(7) . . ?
F5 P1 F3 179.09(8) . . ?
F5 P1 F4 89.95(7) . . ?
F5 P1 F6 89.70(7) . . ?
F6 P1 F4 89.95(7) . . ?
N1S C1S C2S 179.3(3) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 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
N1 C5 N2 N3 8.1(2) . . . . ?
C4 C5 N2 N3 -171.74(16) . . . . ?
C4 C5 N2 C6 4.4(3) . . . . ?
C5 N2 N3 Ir1 -10.90(17) . . . . ?
C5 N2 N3 C7 167.90(15) . . . . ?
C6 N2 N3 Ir1 172.86(12) . . . . ?
C6 N2 N3 C7 -8.3(2) . . . . ?
C6 N2 C5 N1 -175.78(15) . . . . ?
C8 C7 N3 Ir1 -4.0(2) . . . . ?
C8 C7 N3 N2 177.34(15) . . . . ?
C9 C8 C7 N3 -6.8(3) . . . . ?
C11 C12 O2 C14 178.77(18) . . . . ?
C13 C8 C7 N3 175.55(16) . . . . ?
C13 C12 O2 C14 -2.3(3) . . . . ?
C18 C19 C20 C21 -173.43(16) . . . . ?
C18 C19 C20 C25 9.5(3) . . . . ?
C21 C20 C19 N4 6.09(19) . . . . ?
C21 C22 C28 N5 -2.4(2) . . . . ?
C21 C22 C28 C29 177.41(17) . . . . ?
C23 C22 C28 N5 174.02(16) . . . . ?
C23 C22 C28 C29 -6.2(3) . . . . ?
C25 C20 C19 N4 -170.95(16) . . . . ?

####################################################################### 
# 
# 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_Ir2dpyx2L5_16srv305
_database_code_depnum_ccdc_archive 'CCDC 2006847'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2020-07-10 downloaded from the CCDC.
;


_audit_creation_date             2016-08-17
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.07.26 svn.r3321 for OlexSys, GUI svn.r5206)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H48 Ir2 N10 O2, 2(F6 P), 4(C2 H3 N)'
_chemical_formula_sum            'C64 H60 F12 Ir2 N14 O2 P2'
_chemical_formula_weight         1731.60
_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'
O O 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7200(11)
_cell_length_b                   14.3155(12)
_cell_length_c                   19.9170(17)
_cell_angle_alpha                86.983(3)
_cell_angle_beta                 79.538(3)
_cell_angle_gamma                78.218(2)
_cell_volume                     3490.9(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      23.15
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.649
_exptl_absorpt_coefficient_mu    3.939
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0709 before and 0.0577 after correction.
The Ratio of minimum to maximum transmission is 0.8363.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull brownish yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1700
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1680
_diffrn_reflns_av_unetI/netI     0.2280
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            74344
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.108
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8465
_reflns_number_total             16016
_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.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_collection       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         3.375
_refine_diff_density_min         -1.402
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     872
_refine_ls_number_reflns         16016
_refine_ls_number_restraints     914
_refine_ls_R_factor_all          0.1517
_refine_ls_R_factor_gt           0.0735
_refine_ls_restrained_S_all      0.949
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0840P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1700
_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
 N1S-C1S \\sim N4S-C7S \\sim N3S-C5S \\sim N5S-C9S
 with sigma of 0.005
 C2S-C1S \\sim C8S-C7S \\sim C6S-C5S
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uiso(C12S) = Uiso(C11S)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{N5S, C9S, C10S} sigma for 1-2: 0.02, 1-3: 0.02
{N4S, C7S, C8S} sigma for 1-2: 0.02, 1-3: 0.02
{N3S, C5S, C6S} sigma for 1-2: 0.02, 1-3: 0.02
{N6S, C11S, C12S} sigma for 1-2: 0.005, 1-3: 0.01
as
{N1S, C1S, C2S}
6. Others
 Fixed Sof: N5S(0.7) C9S(0.7) C10S(0.7) H10A(0.7) H10B(0.7) H10C(0.7) N6S(0.3)
 C11S(0.3) C12S(0.3) H12D(0.3) H12E(0.3) H12F(0.3)
7.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C11(H11), C13(H13), C14(H14),
 C15(H15), C16(H16), C22(H22), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
  C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41),
 C42(H42), C48(H48), C53(H53), C54(H54), C55(H55), C56(H56)
7.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C38(H38A,H38B,
 H38C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C2S(H2SA,H2SB,H2SC), C6S(H6SA,
 H6SB,H6SC), C8S(H8SA,H8SB,H8SC), C10S(H10A,H10B,H10C), C12S(H12D,H12E,H12F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.46313(3) 0.17458(3) 0.19088(2) 0.03277(14) Uani 1 1 d . U . . .
Ir2 Ir 0.01350(3) 0.38193(3) 0.30610(2) 0.02817(13) Uani 1 1 d . U . . .
O1 O 0.6043(6) 0.0781(5) 0.1785(4) 0.0453(18) Uani 1 1 d . U . . .
O2 O -0.1356(5) 0.4192(5) 0.3662(3) 0.0369(16) Uani 1 1 d . U . . .
N1 N 0.5059(7) 0.2489(6) 0.1017(4) 0.0340(18) Uani 1 1 d . U . . .
N2 N 0.4269(7) 0.3278(6) 0.0902(4) 0.042(2) Uani 1 1 d . U . . .
N3 N 0.3300(6) 0.2789(5) 0.1908(4) 0.0259(16) Uani 1 1 d . U . . .
N4 N 0.3910(7) 0.0756(6) 0.1560(5) 0.042(2) Uani 1 1 d . U . . .
N5 N 0.5250(6) 0.2473(6) 0.2536(4) 0.0357(18) Uani 1 1 d . U . . .
N6 N 0.1512(6) 0.3588(5) 0.2365(4) 0.0261(16) Uani 1 1 d . U . . .
N7 N 0.0565(7) 0.4826(6) 0.1752(4) 0.0329(19) Uani 1 1 d . U . . .
N8 N -0.0243(6) 0.4865(5) 0.2334(4) 0.0294(17) Uani 1 1 d . U . . .
N9 N -0.0360(6) 0.2701(5) 0.2691(4) 0.0333(18) Uani 1 1 d . U . . .
N10 N 0.0722(6) 0.4626(6) 0.3689(4) 0.0343(18) Uani 1 1 d . U . . .
C1 C 0.6004(8) 0.2327(7) 0.0605(5) 0.036(2) Uani 1 1 d . U . . .
H1 H 0.6130 0.2739 0.0222 0.043 Uiso 1 1 calc R . . . .
C2 C 0.6865(9) 0.1521(8) 0.0724(6) 0.043(2) Uani 1 1 d . U . . .
C3 C 0.6801(9) 0.0801(8) 0.1260(6) 0.045(3) Uani 1 1 d . U . . .
C4 C 0.7728(10) 0.0064(8) 0.1246(7) 0.061(3) Uani 1 1 d . U . . .
H4 H 0.7725 -0.0421 0.1590 0.073 Uiso 1 1 calc R . . . .
C5 C 0.8605(13) 0.0029(12) 0.0765(8) 0.088(4) Uani 1 1 d . U . . .
H5 H 0.9189 -0.0505 0.0759 0.106 Uiso 1 1 calc R . . . .
C6 C 0.8709(12) 0.0762(10) 0.0257(8) 0.079(4) Uani 1 1 d . U . . .
H6 H 0.9367 0.0764 -0.0056 0.095 Uiso 1 1 calc R . . . .
C7 C 0.7800(10) 0.1461(9) 0.0251(7) 0.062(3) Uani 1 1 d . U . . .
H7 H 0.7820 0.1933 -0.0103 0.074 Uiso 1 1 calc R . . . .
C8 C 0.3311(8) 0.3413(7) 0.1355(5) 0.029(2) Uani 1 1 d . U . . .
C9 C 0.2436(8) 0.4105(7) 0.1297(5) 0.037(2) Uani 1 1 d . U . . .
H9 H 0.2457 0.4539 0.0920 0.044 Uiso 1 1 calc R . . . .
C10 C 0.1505(8) 0.4181(7) 0.1791(5) 0.028(2) Uani 1 1 d . U . . .
C11 C 0.2399(7) 0.2917(6) 0.2368(5) 0.0239(19) Uani 1 1 d . U . . .
H11 H 0.2384 0.2479 0.2744 0.029 Uiso 1 1 calc R . . . .
C12 C 0.4476(9) 0.3922(8) 0.0325(5) 0.050(3) Uani 1 1 d . U . . .
H12A H 0.5141 0.4158 0.0344 0.075 Uiso 1 1 calc GR . . . .
H12B H 0.3859 0.4462 0.0344 0.075 Uiso 1 1 calc GR . . . .
H12C H 0.4569 0.3579 -0.0102 0.075 Uiso 1 1 calc GR . . . .
C13 C 0.3770(10) 0.0696(8) 0.0912(7) 0.056(3) Uani 1 1 d . U . . .
H13 H 0.4060 0.1116 0.0577 0.067 Uiso 1 1 calc R . . . .
C14 C 0.3209(12) 0.0031(9) 0.0711(8) 0.074(4) Uani 1 1 d . U . . .
H14 H 0.3113 0.0001 0.0251 0.088 Uiso 1 1 calc R . . . .
C15 C 0.2807(12) -0.0572(10) 0.1208(8) 0.077(4) Uani 1 1 d . U . . .
H15 H 0.2410 -0.1020 0.1097 0.092 Uiso 1 1 calc R . . . .
C16 C 0.2976(10) -0.0529(8) 0.1851(7) 0.063(3) Uani 1 1 d . U . . .
H16 H 0.2703 -0.0964 0.2181 0.075 Uiso 1 1 calc R . . . .
C17 C 0.3542(9) 0.0133(7) 0.2066(6) 0.045(2) Uani 1 1 d . U . . .
C18 C 0.3761(8) 0.0278(7) 0.2732(6) 0.042(2) Uani 1 1 d . U . . .
C19 C 0.4218(8) 0.1083(7) 0.2780(5) 0.036(2) Uani 1 1 d . U . . .
C20 C 0.4500(9) 0.1401(8) 0.3350(6) 0.044(2) Uani 1 1 d . U . . .
C21 C 0.4212(9) 0.0876(9) 0.3967(6) 0.054(3) Uani 1 1 d . U . . .
C22 C 0.3796(9) 0.0069(8) 0.3928(7) 0.055(3) Uani 1 1 d . U . . .
H22 H 0.3630 -0.0277 0.4341 0.066 Uiso 1 1 calc R . . . .
C23 C 0.3598(9) -0.0285(9) 0.3327(7) 0.056(3) Uani 1 1 d . U . . .
C24 C 0.3295(10) -0.1226(8) 0.3380(7) 0.073(4) Uani 1 1 d . U . . .
H24A H 0.2611 -0.1182 0.3209 0.109 Uiso 1 1 calc GR . . . .
H24B H 0.3199 -0.1440 0.3859 0.109 Uiso 1 1 calc GR . . . .
H24C H 0.3873 -0.1684 0.3108 0.109 Uiso 1 1 calc GR . . . .
C25 C 0.4405(11) 0.1157(10) 0.4661(6) 0.071(4) Uani 1 1 d . U . . .
H25A H 0.5186 0.0997 0.4678 0.106 Uiso 1 1 calc GR . . . .
H25B H 0.4010 0.0810 0.5027 0.106 Uiso 1 1 calc GR . . . .
H25C H 0.4141 0.1845 0.4723 0.106 Uiso 1 1 calc GR . . . .
C26 C 0.5076(10) 0.2179(8) 0.3228(6) 0.050(3) Uani 1 1 d . U . . .
C27 C 0.5547(13) 0.2584(10) 0.3659(7) 0.082(5) Uani 1 1 d . U . . .
H27 H 0.5486 0.2368 0.4121 0.098 Uiso 1 1 calc R . . . .
C28 C 0.6118(14) 0.3304(11) 0.3451(7) 0.091(5) Uani 1 1 d . U . . .
H28 H 0.6430 0.3576 0.3773 0.109 Uiso 1 1 calc R . . . .
C29 C 0.6242(12) 0.3638(9) 0.2775(7) 0.068(4) Uani 1 1 d . U . . .
H29 H 0.6605 0.4151 0.2628 0.082 Uiso 1 1 calc R . . . .
C30 C 0.5814(9) 0.3186(8) 0.2344(6) 0.044(3) Uani 1 1 d . U . . .
H30 H 0.5913 0.3377 0.1877 0.053 Uiso 1 1 calc R . . . .
C31 C -0.1077(8) 0.5541(7) 0.2408(5) 0.035(2) Uani 1 1 d . U . . .
H31 H -0.1135 0.6008 0.2052 0.042 Uiso 1 1 calc R . . . .
C32 C -0.1943(8) 0.5645(7) 0.2996(5) 0.037(2) Uani 1 1 d . U . . .
C33 C -0.2026(9) 0.4988(7) 0.3556(5) 0.037(2) Uani 1 1 d . U . . .
C34 C -0.2979(8) 0.5198(8) 0.4075(6) 0.042(3) Uani 1 1 d . U . . .
H34 H -0.3093 0.4756 0.4441 0.050 Uiso 1 1 calc R . . . .
C35 C -0.3731(9) 0.6036(8) 0.4047(7) 0.053(3) Uani 1 1 d . U . . .
H35 H -0.4314 0.6197 0.4420 0.064 Uiso 1 1 calc R . . . .
C36 C -0.3654(9) 0.6640(8) 0.3495(6) 0.048(3) Uani 1 1 d . U . . .
H36 H -0.4217 0.7183 0.3466 0.058 Uiso 1 1 calc R . . . .
C37 C -0.2777(8) 0.6467(8) 0.2987(6) 0.044(3) Uani 1 1 d . U . . .
H37 H -0.2720 0.6908 0.2615 0.053 Uiso 1 1 calc R . . . .
C38 C 0.0390(9) 0.5434(7) 0.1159(5) 0.040(3) Uani 1 1 d . U . . .
H38A H -0.0357 0.5477 0.1082 0.061 Uiso 1 1 calc GR . . . .
H38B H 0.0906 0.5162 0.0757 0.061 Uiso 1 1 calc GR . . . .
H38C H 0.0505 0.6073 0.1239 0.061 Uiso 1 1 calc GR . . . .
C39 C -0.0877(8) 0.2745(8) 0.2153(5) 0.041(3) Uani 1 1 d . U . . .
H39 H -0.1036 0.3336 0.1915 0.049 Uiso 1 1 calc R . . . .
C40 C -0.1172(10) 0.1979(8) 0.1945(7) 0.057(3) Uani 1 1 d . U . . .
H40 H -0.1559 0.2034 0.1574 0.069 Uiso 1 1 calc R . . . .
C41 C -0.0915(11) 0.1119(9) 0.2264(7) 0.064(4) Uani 1 1 d . U . . .
H41 H -0.1118 0.0573 0.2115 0.077 Uiso 1 1 calc R . . . .
C42 C -0.0352(10) 0.1042(8) 0.2815(7) 0.059(3) Uani 1 1 d . U . . .
H42 H -0.0157 0.0440 0.3031 0.071 Uiso 1 1 calc R . . . .
C43 C -0.0083(8) 0.1833(7) 0.3040(5) 0.039(2) Uani 1 1 d . U . . .
C44 C 0.0445(8) 0.1905(7) 0.3633(5) 0.039(2) Uani 1 1 d . U . . .
C45 C 0.0596(8) 0.2830(7) 0.3728(5) 0.034(2) Uani 1 1 d . U . . .
C46 C 0.1011(8) 0.3116(8) 0.4267(5) 0.039(2) Uani 1 1 d . U . . .
C47 C 0.1328(9) 0.2387(9) 0.4740(5) 0.050(3) Uani 1 1 d . U . . .
C48 C 0.1204(9) 0.1488(9) 0.4645(6) 0.051(3) Uani 1 1 d . U . . .
H48 H 0.1427 0.1007 0.4966 0.061 Uiso 1 1 calc R . . . .
C49 C 0.0772(9) 0.1223(8) 0.4106(6) 0.046(3) Uani 1 1 d . U . . .
C50 C 0.0646(11) 0.0189(8) 0.4087(6) 0.067(4) Uani 1 1 d . U . . .
H50A H -0.0124 0.0168 0.4108 0.100 Uiso 1 1 calc GR . . . .
H50B H 0.0910 -0.0165 0.4478 0.100 Uiso 1 1 calc GR . . . .
H50C H 0.1073 -0.0102 0.3662 0.100 Uiso 1 1 calc GR . . . .
C51 C 0.1771(10) 0.2580(10) 0.5386(6) 0.068(4) Uani 1 1 d . U . . .
H51A H 0.2430 0.2847 0.5249 0.101 Uiso 1 1 calc GR . . . .
H51B H 0.1947 0.1981 0.5641 0.101 Uiso 1 1 calc GR . . . .
H51C H 0.1216 0.3035 0.5677 0.101 Uiso 1 1 calc GR . . . .
C52 C 0.1061(9) 0.4119(8) 0.4240(5) 0.043(2) Uani 1 1 d . U . . .
C53 C 0.1355(9) 0.4642(9) 0.4715(6) 0.051(3) Uani 1 1 d . U . . .
H53 H 0.1584 0.4329 0.5112 0.061 Uiso 1 1 calc R . . . .
C54 C 0.1322(10) 0.5593(9) 0.4625(7) 0.060(3) Uani 1 1 d . U . . .
H54 H 0.1529 0.5930 0.4962 0.072 Uiso 1 1 calc R . . . .
C55 C 0.1005(9) 0.6074(8) 0.4075(6) 0.050(3) Uani 1 1 d . U . . .
H55 H 0.1000 0.6736 0.4007 0.060 Uiso 1 1 calc R . . . .
C56 C 0.0690(8) 0.5552(7) 0.3620(6) 0.041(3) Uani 1 1 d . U . . .
H56 H 0.0435 0.5873 0.3233 0.049 Uiso 1 1 calc R . . . .
P1 P 0.2416(3) 0.5441(2) -0.07527(17) 0.0518(9) Uani 1 1 d . U . . .
F1 F 0.3709(5) 0.5122(5) -0.0970(3) 0.0648(19) Uani 1 1 d . U . . .
F2 F 0.2330(6) 0.4439(5) -0.0440(4) 0.076(2) Uani 1 1 d . U . . .
F3 F 0.2250(6) 0.5125(5) -0.1468(4) 0.077(2) Uani 1 1 d . U . . .
F4 F 0.2468(6) 0.6479(5) -0.1048(3) 0.068(2) Uani 1 1 d . U . . .
F5 F 0.2587(5) 0.5770(5) -0.0023(3) 0.0580(17) Uani 1 1 d . U . . .
F6 F 0.1121(6) 0.5764(6) -0.0543(4) 0.084(2) Uani 1 1 d . U . . .
P2 P 0.0145(3) 0.7953(2) 0.2292(2) 0.0706(11) Uani 1 1 d . U . . .
F7 F 0.0738(7) 0.6873(6) 0.2184(4) 0.092(2) Uani 1 1 d . U . . .
F8 F -0.0786(7) 0.7785(6) 0.1906(5) 0.100(3) Uani 1 1 d . U . . .
F9 F -0.0498(8) 0.7594(7) 0.2987(5) 0.111(3) Uani 1 1 d . U . . .
F10 F 0.1043(9) 0.8129(7) 0.2635(6) 0.139(4) Uani 1 1 d . U . . .
F11 F 0.0741(9) 0.8248(9) 0.1594(6) 0.150(4) Uani 1 1 d . U . . .
F12 F -0.0512(9) 0.8962(6) 0.2441(6) 0.134(3) Uani 1 1 d . U . . .
N1S N 0.7403(10) 0.0286(8) 0.4092(6) 0.075(3) Uani 1 1 d D U . . .
C1S C 0.7183(10) -0.0101(9) 0.3672(6) 0.059(3) Uani 1 1 d D U . . .
C2S C 0.6844(10) -0.0578(9) 0.3158(6) 0.072(4) Uani 1 1 d D U . . .
H2SA H 0.6635 -0.0118 0.2800 0.107 Uiso 1 1 calc GR . . . .
H2SB H 0.6219 -0.0862 0.3364 0.107 Uiso 1 1 calc GR . . . .
H2SC H 0.7448 -0.1082 0.2957 0.107 Uiso 1 1 calc GR . . . .
N3S N -0.3770(9) 0.2937(11) 0.5250(7) 0.106(5) Uani 1 1 d D U . . .
C5S C -0.2919(10) 0.2582(10) 0.5003(7) 0.075(4) Uani 1 1 d D U . . .
C6S C -0.1850(9) 0.2164(9) 0.4660(8) 0.088(5) Uani 1 1 d D U . . .
H6SA H -0.1667 0.2526 0.4239 0.131 Uiso 1 1 calc GR . . . .
H6SB H -0.1833 0.1502 0.4548 0.131 Uiso 1 1 calc GR . . . .
H6SC H -0.1319 0.2177 0.4958 0.131 Uiso 1 1 calc GR . . . .
N4S N 0.1481(13) 0.2263(13) 0.1074(8) 0.126(6) Uani 1 1 d D U . . .
C7S C 0.1216(14) 0.2382(12) 0.0557(8) 0.092(5) Uani 1 1 d D U . . .
C8S C 0.0910(19) 0.2561(14) -0.0102(9) 0.152(9) Uani 1 1 d D U . . .
H8SA H 0.1567 0.2529 -0.0451 0.228 Uiso 1 1 calc GR . . . .
H8SB H 0.0446 0.3197 -0.0113 0.228 Uiso 1 1 calc GR . . . .
H8SC H 0.0508 0.2079 -0.0192 0.228 Uiso 1 1 calc GR . . . .
N5S N 0.3239(14) 0.4609(13) 0.2727(9) 0.081(5) Uiso 0.7 1 d D U P A 2
C9S C 0.3569(19) 0.5087(16) 0.3038(12) 0.094(8) Uiso 0.7 1 d D U P A 2
C10S C 0.394(2) 0.560(2) 0.3529(14) 0.159(13) Uiso 0.7 1 d D U P A 2
H10A H 0.4598 0.5819 0.3312 0.239 Uiso 0.7 1 calc GR . P A 2
H10B H 0.4092 0.5171 0.3915 0.239 Uiso 0.7 1 calc GR . P A 2
H10C H 0.3364 0.6147 0.3692 0.239 Uiso 0.7 1 calc GR . P A 2
N6S N 0.341(3) 0.441(3) 0.314(2) 0.080(13) Uiso 0.3 1 d D U P B 1
C11S C 0.376(5) 0.446(7) 0.362(3) 0.19(3) Uiso 0.3 1 d D U P B 1
C12S C 0.436(6) 0.449(6) 0.416(3) 0.19(3) Uiso 0.3 1 d D U P B 1
H12D H 0.5141 0.4347 0.3980 0.284 Uiso 0.3 1 calc GR . P B 1
H12E H 0.4179 0.4018 0.4514 0.284 Uiso 0.3 1 calc GR . P B 1
H12F H 0.4155 0.5129 0.4357 0.284 Uiso 0.3 1 calc GR . P B 1


_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 2.013(7) . ?
Ir1 N1 2.066(8) . ?
Ir1 N3 2.017(7) . ?
Ir1 N4 2.049(9) . ?
Ir1 N5 2.023(8) . ?
Ir1 C19 1.971(10) . ?
Ir2 O2 2.036(7) . ?
Ir2 N6 2.007(8) . ?
Ir2 N8 2.074(7) . ?
Ir2 N9 2.051(8) . ?
Ir2 N10 2.073(8) . ?
Ir2 C45 1.966(9) . ?
O1 C3 1.290(13) . ?
O2 C33 1.308(11) . ?
N1 N2 1.390(11) . ?
N1 C1 1.312(12) . ?
N2 C8 1.364(12) . ?
N2 C12 1.455(12) . ?
N3 C8 1.380(11) . ?
N3 C11 1.319(11) . ?
N4 C13 1.344(14) . ?
N4 C17 1.391(13) . ?
N5 C26 1.411(13) . ?
N5 C30 1.365(12) . ?
N6 C10 1.387(11) . ?
N6 C11 1.325(11) . ?
N7 N8 1.398(10) . ?
N7 C10 1.365(12) . ?
N7 C38 1.453(11) . ?
N8 C31 1.273(12) . ?
N9 C39 1.349(12) . ?
N9 C43 1.403(12) . ?
N10 C52 1.370(12) . ?
N10 C56 1.318(12) . ?
C1 H1 0.9500 . ?
C1 C2 1.461(15) . ?
C2 C3 1.447(15) . ?
C2 C7 1.368(15) . ?
C3 C4 1.410(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.325(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.428(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.368(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.349(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(13) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.414(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(18) . ?
C15 H15 0.9500 . ?
C15 C16 1.342(17) . ?
C16 H16 0.9500 . ?
C16 C17 1.426(15) . ?
C17 C18 1.437(16) . ?
C18 C19 1.407(14) . ?
C18 C23 1.406(15) . ?
C19 C20 1.377(15) . ?
C20 C21 1.435(14) . ?
C20 C26 1.442(15) . ?
C21 C22 1.376(16) . ?
C21 C25 1.536(16) . ?
C22 H22 0.9500 . ?
C22 C23 1.407(17) . ?
C23 C24 1.468(15) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.347(16) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(18) . ?
C28 H28 0.9500 . ?
C28 C29 1.398(17) . ?
C29 H29 0.9500 . ?
C29 C30 1.350(15) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.446(14) . ?
C32 C33 1.425(14) . ?
C32 C37 1.417(14) . ?
C33 C34 1.434(14) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(15) . ?
C35 H35 0.9500 . ?
C35 C36 1.366(16) . ?
C36 H36 0.9500 . ?
C36 C37 1.354(15) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C40 1.336(14) . ?
C40 H40 0.9500 . ?
C40 C41 1.363(15) . ?
C41 H41 0.9500 . ?
C41 C42 1.403(16) . ?
C42 H42 0.9500 . ?
C42 C43 1.367(15) . ?
C43 C44 1.479(14) . ?
C44 C45 1.402(14) . ?
C44 C49 1.376(14) . ?
C45 C46 1.392(14) . ?
C46 C47 1.414(14) . ?
C46 C52 1.449(15) . ?
C47 C48 1.355(16) . ?
C47 C51 1.556(16) . ?
C48 H48 0.9500 . ?
C48 C49 1.393(16) . ?
C49 C50 1.525(16) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.383(15) . ?
C53 H53 0.9500 . ?
C53 C54 1.357(16) . ?
C54 H54 0.9500 . ?
C54 C55 1.343(15) . ?
C55 H55 0.9500 . ?
C55 C56 1.365(14) . ?
C56 H56 0.9500 . ?
P1 F1 1.599(7) . ?
P1 F2 1.550(7) . ?
P1 F3 1.578(7) . ?
P1 F4 1.578(7) . ?
P1 F5 1.616(7) . ?
P1 F6 1.600(8) . ?
P2 F7 1.583(8) . ?
P2 F8 1.585(9) . ?
P2 F9 1.593(10) . ?
P2 F10 1.503(10) . ?
P2 F11 1.539(11) . ?
P2 F12 1.529(9) . ?
N1S C1S 1.133(10) . ?
C1S C2S 1.434(11) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
N3S C5S 1.132(10) . ?
C5S C6S 1.430(11) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
N4S C7S 1.134(10) . ?
C7S C8S 1.432(11) . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
N5S C9S 1.133(10) . ?
C9S C10S 1.444(15) . ?
C10S H10A 0.9800 . ?
C10S H10B 0.9800 . ?
C10S H10C 0.9800 . ?
N6S C11S 1.134(10) . ?
C11S C12S 1.433(11) . ?
C12S H12D 0.9800 . ?
C12S H12E 0.9800 . ?
C12S H12F 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
O1 Ir1 N1 94.2(3) . . ?
O1 Ir1 N3 172.1(3) . . ?
O1 Ir1 N4 88.6(3) . . ?
O1 Ir1 N5 88.7(3) . . ?
N3 Ir1 N1 77.9(3) . . ?
N3 Ir1 N4 92.6(3) . . ?
N3 Ir1 N5 92.6(3) . . ?
N4 Ir1 N1 101.0(3) . . ?
N5 Ir1 N1 97.6(3) . . ?
N5 Ir1 N4 161.3(4) . . ?
C19 Ir1 O1 86.9(3) . . ?
C19 Ir1 N1 177.7(4) . . ?
C19 Ir1 N3 101.0(3) . . ?
C19 Ir1 N4 80.9(4) . . ?
C19 Ir1 N5 80.4(4) . . ?
O2 Ir2 N8 92.8(3) . . ?
O2 Ir2 N9 89.9(3) . . ?
O2 Ir2 N10 87.7(3) . . ?
N6 Ir2 O2 171.5(3) . . ?
N6 Ir2 N8 78.7(3) . . ?
N6 Ir2 N9 90.4(3) . . ?
N6 Ir2 N10 94.7(3) . . ?
N9 Ir2 N8 100.4(3) . . ?
N9 Ir2 N10 161.2(3) . . ?
N10 Ir2 N8 98.3(3) . . ?
C45 Ir2 O2 90.7(3) . . ?
C45 Ir2 N6 97.8(3) . . ?
C45 Ir2 N8 176.2(3) . . ?
C45 Ir2 N9 81.1(4) . . ?
C45 Ir2 N10 80.3(4) . . ?
C3 O1 Ir1 122.1(7) . . ?
C33 O2 Ir2 121.5(6) . . ?
N2 N1 Ir1 113.7(6) . . ?
C1 N1 Ir1 126.4(7) . . ?
C1 N1 N2 119.7(9) . . ?
N1 N2 C12 120.6(8) . . ?
C8 N2 N1 116.7(8) . . ?
C8 N2 C12 122.7(9) . . ?
C8 N3 Ir1 116.9(6) . . ?
C11 N3 Ir1 126.7(6) . . ?
C11 N3 C8 116.4(8) . . ?
C13 N4 Ir1 125.1(7) . . ?
C13 N4 C17 121.1(10) . . ?
C17 N4 Ir1 113.7(8) . . ?
C26 N5 Ir1 114.6(7) . . ?
C30 N5 Ir1 126.0(7) . . ?
C30 N5 C26 119.4(9) . . ?
C10 N6 Ir2 115.3(6) . . ?
C11 N6 Ir2 128.4(6) . . ?
C11 N6 C10 116.2(8) . . ?
N8 N7 C38 121.2(8) . . ?
C10 N7 N8 114.9(7) . . ?
C10 N7 C38 123.9(8) . . ?
N7 N8 Ir2 113.6(6) . . ?
C31 N8 Ir2 125.4(7) . . ?
C31 N8 N7 120.7(8) . . ?
C39 N9 Ir2 125.6(7) . . ?
C39 N9 C43 120.6(9) . . ?
C43 N9 Ir2 113.9(7) . . ?
C52 N10 Ir2 113.1(7) . . ?
C56 N10 Ir2 125.2(7) . . ?
C56 N10 C52 121.5(9) . . ?
N1 C1 H1 119.5 . . ?
N1 C1 C2 121.1(10) . . ?
C2 C1 H1 119.5 . . ?
C3 C2 C1 127.0(10) . . ?
C7 C2 C1 113.5(11) . . ?
C7 C2 C3 119.4(11) . . ?
O1 C3 C2 128.6(11) . . ?
O1 C3 C4 114.9(11) . . ?
C4 C3 C2 116.2(11) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.9(14) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.7(15) . . ?
C6 C5 H5 118.7 . . ?
C5 C6 H6 122.1 . . ?
C7 C6 C5 115.7(14) . . ?
C7 C6 H6 122.1 . . ?
C2 C7 H7 118.1 . . ?
C6 C7 C2 123.8(13) . . ?
C6 C7 H7 118.1 . . ?
N2 C8 N3 114.6(9) . . ?
C9 C8 N2 124.5(9) . . ?
C9 C8 N3 120.9(9) . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.7(9) . . ?
C10 C9 H9 120.2 . . ?
N7 C10 N6 117.1(8) . . ?
N7 C10 C9 123.4(9) . . ?
C9 C10 N6 119.5(9) . . ?
N3 C11 N6 127.1(8) . . ?
N3 C11 H11 116.4 . . ?
N6 C11 H11 116.4 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 H13 118.8 . . ?
N4 C13 C14 122.4(12) . . ?
C14 C13 H13 118.8 . . ?
C13 C14 H14 121.3 . . ?
C15 C14 C13 117.3(14) . . ?
C15 C14 H14 121.3 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(13) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 118.1 . . ?
C15 C16 C17 123.7(12) . . ?
C17 C16 H16 118.1 . . ?
N4 C17 C16 115.2(11) . . ?
N4 C17 C18 114.7(9) . . ?
C16 C17 C18 130.0(10) . . ?
C19 C18 C17 114.7(9) . . ?
C23 C18 C17 128.5(11) . . ?
C23 C18 C19 116.8(11) . . ?
C18 C19 Ir1 115.5(8) . . ?
C20 C19 Ir1 116.8(7) . . ?
C20 C19 C18 127.4(10) . . ?
C19 C20 C21 114.6(10) . . ?
C19 C20 C26 115.0(10) . . ?
C21 C20 C26 130.4(11) . . ?
C20 C21 C25 122.1(11) . . ?
C22 C21 C20 118.8(12) . . ?
C22 C21 C25 119.0(11) . . ?
C21 C22 H22 117.4 . . ?
C21 C22 C23 125.3(11) . . ?
C23 C22 H22 117.4 . . ?
C18 C23 C22 116.6(11) . . ?
C18 C23 C24 126.8(13) . . ?
C22 C23 C24 116.5(11) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C26 C20 113.2(10) . . ?
C27 C26 N5 117.2(11) . . ?
C27 C26 C20 129.2(11) . . ?
C26 C27 H27 119.0 . . ?
C26 C27 C28 122.1(12) . . ?
C28 C27 H27 119.0 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.1(13) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 122.1 . . ?
C30 C29 C28 115.7(12) . . ?
C30 C29 H29 122.1 . . ?
N5 C30 H30 117.8 . . ?
C29 C30 N5 124.3(11) . . ?
C29 C30 H30 117.8 . . ?
N8 C31 H31 117.8 . . ?
N8 C31 C32 124.4(10) . . ?
C32 C31 H31 117.8 . . ?
C33 C32 C31 125.6(10) . . ?
C37 C32 C31 115.3(10) . . ?
C37 C32 C33 119.1(10) . . ?
O2 C33 C32 128.8(10) . . ?
O2 C33 C34 114.2(10) . . ?
C32 C33 C34 117.0(10) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.5(11) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.3(12) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.1(11) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 H37 119.2 . . ?
C36 C37 C32 121.6(11) . . ?
C36 C37 H37 119.2 . . ?
N7 C38 H38A 109.5 . . ?
N7 C38 H38B 109.5 . . ?
N7 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N9 C39 H39 119.2 . . ?
C40 C39 N9 121.7(10) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.9(12) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 119.9(12) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(11) . . ?
C43 C42 H42 120.0 . . ?
N9 C43 C44 114.2(9) . . ?
C42 C43 N9 117.9(10) . . ?
C42 C43 C44 127.8(10) . . ?
C45 C44 C43 113.4(9) . . ?
C49 C44 C43 130.2(11) . . ?
C49 C44 C45 116.4(11) . . ?
C44 C45 Ir2 117.2(8) . . ?
C46 C45 Ir2 117.0(8) . . ?
C46 C45 C44 125.7(9) . . ?
C45 C46 C47 115.5(11) . . ?
C45 C46 C52 113.7(9) . . ?
C47 C46 C52 130.8(11) . . ?
C46 C47 C51 122.6(11) . . ?
C48 C47 C46 119.3(12) . . ?
C48 C47 C51 118.1(10) . . ?
C47 C48 H48 117.9 . . ?
C47 C48 C49 124.1(11) . . ?
C49 C48 H48 117.9 . . ?
C44 C49 C48 119.0(11) . . ?
C44 C49 C50 123.2(11) . . ?
C48 C49 C50 117.7(10) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N10 C52 C46 115.8(10) . . ?
N10 C52 C53 115.7(10) . . ?
C53 C52 C46 128.4(10) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 C52 121.2(11) . . ?
C54 C53 H53 119.4 . . ?
C53 C54 H54 119.0 . . ?
C55 C54 C53 122.1(12) . . ?
C55 C54 H54 119.0 . . ?
C54 C55 H55 122.0 . . ?
C54 C55 C56 115.9(11) . . ?
C56 C55 H55 122.0 . . ?
N10 C56 C55 123.5(10) . . ?
N10 C56 H56 118.2 . . ?
C55 C56 H56 118.2 . . ?
F1 P1 F5 89.5(4) . . ?
F1 P1 F6 179.4(4) . . ?
F2 P1 F1 91.3(4) . . ?
F2 P1 F3 91.1(4) . . ?
F2 P1 F4 177.8(5) . . ?
F2 P1 F5 89.3(4) . . ?
F2 P1 F6 89.1(4) . . ?
F3 P1 F1 90.5(4) . . ?
F3 P1 F4 90.2(4) . . ?
F3 P1 F5 179.6(4) . . ?
F3 P1 F6 89.1(4) . . ?
F4 P1 F1 90.5(4) . . ?
F4 P1 F5 89.4(4) . . ?
F4 P1 F6 89.1(4) . . ?
F6 P1 F5 91.0(4) . . ?
F7 P2 F8 90.4(5) . . ?
F7 P2 F9 86.0(5) . . ?
F8 P2 F9 89.8(5) . . ?
F10 P2 F7 90.2(5) . . ?
F10 P2 F8 178.0(6) . . ?
F10 P2 F9 92.2(6) . . ?
F10 P2 F11 90.9(6) . . ?
F10 P2 F12 92.0(6) . . ?
F11 P2 F7 91.7(6) . . ?
F11 P2 F8 87.2(6) . . ?
F11 P2 F9 176.1(6) . . ?
F12 P2 F7 174.7(6) . . ?
F12 P2 F8 87.7(5) . . ?
F12 P2 F9 89.0(6) . . ?
F12 P2 F11 93.2(7) . . ?
N1S C1S C2S 176.9(16) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N3S C5S C6S 177.0(17) . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
N4S C7S C8S 178(2) . . ?
C7S C8S H8SA 109.5 . . ?
C7S C8S H8SB 109.5 . . ?
C7S C8S H8SC 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
N5S C9S C10S 171(3) . . ?
C9S C10S H10A 109.5 . . ?
C9S C10S H10B 109.5 . . ?
C9S C10S H10C 109.5 . . ?
H10A C10S H10B 109.5 . . ?
H10A C10S H10C 109.5 . . ?
H10B C10S H10C 109.5 . . ?
N6S C11S C12S 172(6) . . ?
C11S C12S H12D 109.5 . . ?
C11S C12S H12E 109.5 . . ?
C11S C12S H12F 109.5 . . ?
H12D C12S H12E 109.5 . . ?
H12D C12S H12F 109.5 . . ?
H12E C12S H12F 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
N6 C10 N7 N8 5.8(12) . . . . ?
C1 N1 N2 C8 -179.1(9) . . . . ?
C1 N1 N2 C12 0.5(14) . . . . ?
C2 C1 N1 Ir1 4.0(13) . . . . ?
C2 C1 N1 N2 178.0(9) . . . . ?
C3 C2 C1 N1 2.9(17) . . . . ?
C7 C2 C1 N1 -179.3(10) . . . . ?
C8 N2 N1 Ir1 -4.5(11) . . . . ?
C9 C10 N7 N8 -173.2(9) . . . . ?
C9 C10 N7 C38 6.9(15) . . . . ?
C10 N7 N8 Ir2 -6.7(10) . . . . ?
C10 N7 N8 C31 168.1(9) . . . . ?
C12 N2 N1 Ir1 175.2(8) . . . . ?
C16 C17 C18 C19 -171.9(11) . . . . ?
C16 C17 C18 C23 9(2) . . . . ?
C19 C18 C17 N4 5.8(14) . . . . ?
C19 C20 C26 N5 -0.2(15) . . . . ?
C19 C20 C26 C27 -173.1(14) . . . . ?
C21 C20 C26 N5 176.9(11) . . . . ?
C21 C20 C26 C27 4(2) . . . . ?
C23 C18 C17 N4 -172.9(10) . . . . ?
C31 N8 N7 C38 -12.1(13) . . . . ?
C32 C31 N8 Ir2 -4.9(14) . . . . ?
C32 C31 N8 N7 -179.1(9) . . . . ?
C38 N7 N8 Ir2 173.2(7) . . . . ?
C38 N7 C10 N6 -174.1(9) . . . . ?
C42 C43 C44 C45 -179.3(11) . . . . ?
C42 C43 C44 C49 -1.5(19) . . . . ?
C45 C44 C43 N9 -1.4(13) . . . . ?
C45 C46 C52 N10 -1.3(14) . . . . ?
C45 C46 C52 C53 175.0(11) . . . . ?
C47 C46 C52 N10 177.4(10) . . . . ?
C47 C46 C52 C53 -6(2) . . . . ?
C49 C44 C43 N9 176.4(10) . . . . ?



_shelx_SHELXL_version_number     2014/7
# start Validation Reply Form
_vrf_PLAT602_Ir2dpyx2L5_16srv305 
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info  
RESPONSE: No meaningful peaks could be seen in these voids. According to the
Platon SQUEEZE, the structure contains about 40 additional independent electrons
per unit cell, however, the application of SQUEEZE didn't result in any improvement
of refinement parameters. Keeping also in mind general weakness of the data, the
SQUEEZE correction deemed to be unnecessary and wasn't applied. 
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Ir2dpyF2L6_20srv027
_database_code_depnum_ccdc_archive 'CCDC 2006849'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2020-07-10 downloaded from the CCDC.
;


_audit_creation_date             2020-01-27
_audit_creation_method           
;
Olex2 1.3-beta
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C60 H52 F4 Ir2 N10 O2, 2(F6 P), C4 H10 O, 3(C2 H3 N)'
_chemical_formula_sum            'C70 H71 F16 Ir2 N13 O3 P2'
_chemical_formula_weight         1892.73
_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'
O O 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4261(12)
_cell_length_b                   15.8044(15)
_cell_length_c                   19.8347(19)
_cell_angle_alpha                76.196(3)
_cell_angle_beta                 74.210(3)
_cell_angle_gamma                81.438(3)
_cell_volume                     3625.3(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8254
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      23.20
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.273
_exptl_absorpt_coefficient_mu    3.809
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1535 before and 0.0909 after correction.
The Ratio of minimum to maximum transmission is 0.6482.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1868
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1711
_diffrn_reflns_av_unetI/netI     0.1842
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            64406
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.989
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\mS microsource'
_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                8554
_reflns_number_total             15791
_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_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT v8.38A (Bruker AXS, 2018)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2018)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.541
_refine_diff_density_min         -1.366
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       0.00097(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     966
_refine_ls_number_reflns         15791
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.1505
_refine_ls_R_factor_gt           0.0640
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0360P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1398
_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(F22) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 O1S, C3S, C4S, C5S, C6S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P1, F11, F12, F13, F14, F15, F16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P2, F21, F22, F23, F24, F25, F26
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N1S, C1S, C2S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N3S, C13S, C14S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N2S, C11S, C12S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C25, C26, C27, C28
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Riding coordinates:
 C2S(H2SA,H2SB,H2SC), C12S(H12D,H12E,H12F), C14S(H14A,H14B,H14C)
4.b Secondary CH2 refined with riding coordinates:
 C3S(H3SA,H3SB), C5S(H5SA,H5SB)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C7(H7), C14(H14), C16(H16), C18(H18), C21(H21),
 C22(H22), C24(H24), C29(H29), C30(H30), C31(H31), C32(H32), C38(H38), C41(H41),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
 C54(H54), C57(H57), C58(H58), C59(H59), C60(H60)
4.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C17(H17A,H17B,H17C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C4S(H4SA,H4SB,H4SC), C6S(H6SA,H6SB,H6SC)
;
_atom_sites_solution_hydrogens   mixed
_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 0.73978(3) 0.58454(2) 0.31858(2) 0.02711(13) Uani 1 1 d . . . . .
Ir2 Ir 0.40364(3) 0.75261(3) 0.15282(2) 0.03017(14) Uani 1 1 d . . . . .
F1 F 0.6915(5) 0.8951(4) 0.3792(3) 0.0508(16) Uani 1 1 d . . . . .
F2 F 0.3892(4) 0.7254(4) 0.4842(3) 0.0472(16) Uani 1 1 d . . . . .
F3 F 0.4170(5) 0.9916(4) 0.2927(3) 0.0579(18) Uani 1 1 d . . . . .
F4 F 0.1984(5) 0.7612(4) 0.4202(3) 0.0567(18) Uani 1 1 d . . . . .
O1 O 0.8084(5) 0.5401(4) 0.4035(3) 0.0323(16) Uani 1 1 d . . . . .
O2 O 0.2668(5) 0.8224(4) 0.1264(3) 0.0358(17) Uani 1 1 d . . . . .
N1 N 0.8273(6) 0.4881(5) 0.2645(4) 0.0300(19) Uani 1 1 d . . . . .
N2 N 0.8050(6) 0.4941(5) 0.1988(4) 0.032(2) Uani 1 1 d . . . . .
N3 N 0.6775(6) 0.6110(5) 0.2307(4) 0.0279(19) Uani 1 1 d . . . . .
N4 N 0.8548(6) 0.6764(5) 0.2809(4) 0.0245(18) Uani 1 1 d . . . . .
N5 N 0.5940(6) 0.5284(6) 0.3742(4) 0.033(2) Uani 1 1 d . . . . .
N6 N 0.5427(6) 0.6767(5) 0.1667(4) 0.0290(19) Uani 1 1 d . . . . .
N7 N 0.5392(7) 0.6363(5) 0.0616(4) 0.038(2) Uani 1 1 d . . . . .
N8 N 0.4472(6) 0.6983(5) 0.0629(4) 0.0295(19) Uani 1 1 d . . . . .
N9 N 0.4899(6) 0.8598(5) 0.1125(4) 0.036(2) Uani 1 1 d . . . . .
N10 N 0.3052(6) 0.6599(5) 0.2236(4) 0.0297(19) Uani 1 1 d . . . . .
C1 C 0.9013(7) 0.4286(6) 0.2868(5) 0.031(2) Uani 1 1 d . . . . .
H1 H 0.940292 0.389854 0.256412 0.037 Uiso 1 1 calc R U . . .
C2 C 0.9279(7) 0.4179(6) 0.3552(5) 0.031(2) Uani 1 1 d . . . . .
C3 C 0.8824(7) 0.4715(6) 0.4054(4) 0.025(2) Uani 1 1 d . . . . .
C4 C 0.9209(7) 0.4463(6) 0.4692(5) 0.032(2) Uani 1 1 d . . . . .
H4 H 0.891563 0.479139 0.505599 0.038 Uiso 1 1 calc R U . . .
C5 C 0.9987(7) 0.3763(6) 0.4806(5) 0.033(2) Uani 1 1 d . . . . .
H5 H 1.021852 0.363364 0.524065 0.040 Uiso 1 1 calc R U . . .
C6 C 1.0450(8) 0.3237(6) 0.4307(5) 0.035(3) Uani 1 1 d . . . . .
C7 C 1.0084(7) 0.3475(6) 0.3689(5) 0.033(2) Uani 1 1 d . . . . .
H7 H 1.039505 0.314277 0.332886 0.040 Uiso 1 1 calc R U . . .
C8 C 1.1273(8) 0.2464(7) 0.4476(5) 0.041(3) Uani 1 1 d . . . . .
C9 C 1.1708(9) 0.1982(7) 0.3844(6) 0.056(3) Uani 1 1 d . . . . .
H9A H 1.107434 0.176893 0.374759 0.084 Uiso 1 1 calc R U . . .
H9B H 1.224296 0.148535 0.396874 0.084 Uiso 1 1 calc R U . . .
H9C H 1.208181 0.238619 0.341530 0.084 Uiso 1 1 calc R U . . .
C10 C 1.0766(9) 0.1794(7) 0.5134(6) 0.055(3) Uani 1 1 d . . . . .
H10A H 1.047219 0.207827 0.554394 0.083 Uiso 1 1 calc R U . . .
H10B H 1.134503 0.132506 0.523913 0.083 Uiso 1 1 calc R U . . .
H10C H 1.015378 0.154754 0.504237 0.083 Uiso 1 1 calc R U . . .
C11 C 1.2313(8) 0.2767(7) 0.4586(6) 0.052(3) Uani 1 1 d . . . . .
H11A H 1.270415 0.313113 0.413838 0.079 Uiso 1 1 calc R U . . .
H11B H 1.281692 0.225547 0.472781 0.079 Uiso 1 1 calc R U . . .
H11C H 1.208628 0.310776 0.496279 0.079 Uiso 1 1 calc R U . . .
C12 C 0.8490(8) 0.4241(6) 0.1596(5) 0.046(3) Uani 1 1 d . . . . .
H12A H 0.925221 0.434520 0.130560 0.070 Uiso 1 1 calc R U . . .
H12B H 0.800598 0.422778 0.128338 0.070 Uiso 1 1 calc R U . . .
H12C H 0.850793 0.367882 0.193627 0.070 Uiso 1 1 calc R U . . .
C13 C 0.7237(7) 0.5566(6) 0.1830(5) 0.029(2) Uani 1 1 d . . . . .
C14 C 0.6860(7) 0.5694(6) 0.1207(4) 0.032(2) Uani 1 1 d . . . . .
H14 H 0.724331 0.540124 0.083161 0.039 Uiso 1 1 calc R U . . .
C15 C 0.5906(8) 0.6264(6) 0.1156(5) 0.033(2) Uani 1 1 d . . . . .
C16 C 0.5928(7) 0.6681(6) 0.2192(4) 0.029(2) Uani 1 1 d . . . . .
H16 H 0.565074 0.706685 0.251362 0.035 Uiso 1 1 calc R U . . .
C17 C 0.5733(10) 0.5867(7) 0.0060(5) 0.061(4) Uani 1 1 d . . . . .
H17A H 0.506621 0.571895 -0.004532 0.092 Uiso 1 1 calc R U . . .
H17B H 0.617937 0.532754 0.022070 0.092 Uiso 1 1 calc R U . . .
H17C H 0.618576 0.621476 -0.037236 0.092 Uiso 1 1 calc R U . . .
C18 C 0.3979(8) 0.7177(6) 0.0104(5) 0.038(3) Uani 1 1 d . . . . .
H18 H 0.424525 0.687979 -0.028124 0.045 Uiso 1 1 calc R U . . .
C19 C 0.3035(8) 0.7835(6) 0.0093(5) 0.035(2) Uani 1 1 d . . . . .
C20 C 0.2464(8) 0.8306(6) 0.0628(5) 0.033(2) Uani 1 1 d . . . . .
C21 C 0.1611(9) 0.8920(7) 0.0487(5) 0.050(3) Uani 1 1 d . . . . .
H21 H 0.120732 0.923853 0.084133 0.061 Uiso 1 1 calc R U . . .
C22 C 0.1311(9) 0.9093(8) -0.0184(6) 0.060(3) Uani 1 1 d . . . . .
H22 H 0.072642 0.953448 -0.026822 0.072 Uiso 1 1 calc R U . . .
C23 C 0.1849(8) 0.8634(6) -0.0714(5) 0.037(3) Uani 1 1 d . . . . .
C24 C 0.2686(8) 0.8011(6) -0.0556(5) 0.043(3) Uani 1 1 d . . . . .
H24 H 0.305898 0.767344 -0.090327 0.051 Uiso 1 1 calc R U . . .
C25 C 0.1538(11) 0.8814(8) -0.1419(6) 0.065(3) Uani 1 1 d . . . . .
C26 C 0.2512(12) 0.9105(10) -0.2011(7) 0.116(5) Uani 1 1 d . . . . .
H26A H 0.279719 0.959965 -0.191585 0.175 Uiso 1 1 calc R U . . .
H26B H 0.227914 0.928708 -0.246193 0.175 Uiso 1 1 calc R U . . .
H26C H 0.310475 0.862223 -0.204661 0.175 Uiso 1 1 calc R U . . .
C27 C 0.1135(13) 0.8050(8) -0.1520(7) 0.097(4) Uani 1 1 d . . . . .
H27A H 0.169502 0.754886 -0.146497 0.145 Uiso 1 1 calc R U . . .
H27B H 0.100715 0.816423 -0.200114 0.145 Uiso 1 1 calc R U . . .
H27C H 0.042891 0.792103 -0.116187 0.145 Uiso 1 1 calc R U . . .
C28 C 0.0679(12) 0.9583(9) -0.1504(7) 0.097(4) Uani 1 1 d . . . . .
H28A H -0.001040 0.947011 -0.112492 0.146 Uiso 1 1 calc R U . . .
H28B H 0.051278 0.967164 -0.197239 0.146 Uiso 1 1 calc R U . . .
H28C H 0.097299 1.010842 -0.146834 0.146 Uiso 1 1 calc R U . . .
C29 C 0.9565(8) 0.6676(6) 0.2360(5) 0.036(3) Uani 1 1 d . . . . .
H29 H 0.978579 0.615697 0.217675 0.043 Uiso 1 1 calc R U . . .
C30 C 1.0299(8) 0.7318(7) 0.2157(5) 0.035(2) Uani 1 1 d . . . . .
H30 H 1.100467 0.725372 0.182606 0.042 Uiso 1 1 calc R U . . .
C31 C 0.9984(9) 0.8056(7) 0.2448(6) 0.048(3) Uani 1 1 d . . . . .
H31 H 1.049932 0.848479 0.234039 0.058 Uiso 1 1 calc R U . . .
C32 C 0.8937(8) 0.8178(7) 0.2889(5) 0.038(3) Uani 1 1 d . . . . .
H32 H 0.870231 0.870214 0.306434 0.046 Uiso 1 1 calc R U . . .
C33 C 0.8241(8) 0.7522(6) 0.3069(5) 0.035(3) Uani 1 1 d . . . . .
C34 C 0.7094(7) 0.7543(6) 0.3530(5) 0.026(2) Uani 1 1 d . . . . .
C35 C 0.6580(7) 0.6791(6) 0.3644(4) 0.028(2) Uani 1 1 d . . . . .
C36 C 0.5499(8) 0.6650(6) 0.4080(5) 0.031(2) Uani 1 1 d . . . . .
C37 C 0.4927(8) 0.7341(7) 0.4411(5) 0.036(3) Uani 1 1 d . . . . .
C38 C 0.5419(9) 0.8100(7) 0.4306(5) 0.046(3) Uani 1 1 d . . . . .
H38 H 0.502842 0.856240 0.453192 0.055 Uiso 1 1 calc R U . . .
C39 C 0.6467(9) 0.8183(7) 0.3876(5) 0.037(3) Uani 1 1 d . . . . .
C40 C 0.5127(8) 0.5807(7) 0.4104(5) 0.037(3) Uani 1 1 d . . . . .
C41 C 0.4104(8) 0.5503(7) 0.4459(5) 0.034(2) Uani 1 1 d . . . . .
H41 H 0.354529 0.586382 0.472029 0.041 Uiso 1 1 calc R U . . .
C42 C 0.3870(8) 0.4686(7) 0.4444(5) 0.040(3) Uani 1 1 d . . . . .
H42 H 0.315816 0.448100 0.469448 0.048 Uiso 1 1 calc R U . . .
C43 C 0.4698(8) 0.4154(7) 0.4051(5) 0.039(3) Uani 1 1 d . . . . .
H43 H 0.455868 0.359009 0.402268 0.047 Uiso 1 1 calc R U . . .
C44 C 0.5699(8) 0.4480(7) 0.3716(5) 0.034(3) Uani 1 1 d . . . . .
H44 H 0.626461 0.413021 0.344860 0.041 Uiso 1 1 calc R U . . .
C45 C 0.5591(8) 0.8826(6) 0.0466(5) 0.039(3) Uani 1 1 d . . . . .
H45 H 0.566729 0.845890 0.013697 0.047 Uiso 1 1 calc R U . . .
C46 C 0.6183(9) 0.9540(7) 0.0241(5) 0.043(3) Uani 1 1 d . . . . .
H46 H 0.667066 0.965850 -0.022508 0.052 Uiso 1 1 calc R U . . .
C47 C 0.6055(9) 1.0092(7) 0.0713(6) 0.048(3) Uani 1 1 d . . . . .
H47 H 0.643308 1.060984 0.057030 0.058 Uiso 1 1 calc R U . . .
C48 C 0.5378(9) 0.9876(7) 0.1384(6) 0.048(3) Uani 1 1 d . . . . .
H48 H 0.530829 1.024092 0.171402 0.058 Uiso 1 1 calc R U . . .
C49 C 0.4783(8) 0.9134(7) 0.1601(5) 0.035(3) Uani 1 1 d . . . . .
C50 C 0.4092(8) 0.8803(7) 0.2319(5) 0.036(3) Uani 1 1 d . . . . .
C51 C 0.3658(8) 0.8023(6) 0.2384(5) 0.034(2) Uani 1 1 d . . . . .
C52 C 0.2940(7) 0.7591(6) 0.3002(5) 0.029(2) Uani 1 1 d . . . . .
C53 C 0.2686(8) 0.7985(7) 0.3565(5) 0.041(3) Uani 1 1 d . . . . .
C54 C 0.3087(8) 0.8754(7) 0.3552(6) 0.043(3) Uani 1 1 d . . . . .
H54 H 0.287946 0.900423 0.396520 0.052 Uiso 1 1 calc R U . . .
C55 C 0.3790(8) 0.9155(7) 0.2935(6) 0.041(3) Uani 1 1 d . . . . .
C56 C 0.2623(7) 0.6788(6) 0.2912(5) 0.032(2) Uani 1 1 d . . . . .
C57 C 0.1949(8) 0.6193(7) 0.3437(5) 0.039(3) Uani 1 1 d . . . . .
H57 H 0.163417 0.631418 0.390074 0.047 Uiso 1 1 calc R U . . .
C58 C 0.1740(8) 0.5444(7) 0.3290(5) 0.048(3) Uani 1 1 d . . . . .
H58 H 0.127912 0.504842 0.365208 0.057 Uiso 1 1 calc R U . . .
C59 C 0.2183(8) 0.5252(7) 0.2627(5) 0.042(3) Uani 1 1 d . . . . .
H59 H 0.204797 0.472887 0.251974 0.050 Uiso 1 1 calc R U . . .
C60 C 0.2835(8) 0.5852(7) 0.2122(5) 0.035(2) Uani 1 1 d . . . . .
H60 H 0.315162 0.572542 0.166000 0.041 Uiso 1 1 calc R U . . .
P1 P 0.5034(3) 0.3575(2) 0.20954(16) 0.0575(8) Uani 1 1 d . . . . .
F11 F 0.5015(7) 0.2650(5) 0.1919(4) 0.091(2) Uani 1 1 d . . . . .
F12 F 0.5930(7) 0.3169(5) 0.2532(4) 0.110(2) Uani 1 1 d . . . . .
F13 F 0.4065(6) 0.3350(5) 0.2796(4) 0.094(2) Uani 1 1 d . . . . .
F14 F 0.4141(7) 0.3970(5) 0.1656(4) 0.101(2) Uani 1 1 d . . . . .
F15 F 0.5986(7) 0.3779(5) 0.1392(4) 0.099(2) Uani 1 1 d . . . . .
F16 F 0.5027(6) 0.4502(4) 0.2280(3) 0.0731(17) Uani 1 1 d . . . . .
P2 P 1.1327(3) 0.5505(3) 0.06595(17) 0.0657(9) Uani 1 1 d . . . . .
F21 F 1.1407(6) 0.4593(5) 0.0422(4) 0.092(2) Uani 1 1 d . . . . .
F22 F 1.2557(6) 0.5249(6) 0.0799(4) 0.105(2) Uani 1 1 d . U . . .
F23 F 1.0838(6) 0.5033(4) 0.1483(3) 0.0776(18) Uani 1 1 d . . . . .
F24 F 1.0093(6) 0.5724(5) 0.0584(4) 0.097(2) Uani 1 1 d . . . . .
F25 F 1.1858(8) 0.5916(6) -0.0122(4) 0.117(2) Uani 1 1 d . . . . .
F26 F 1.1283(6) 0.6398(5) 0.0912(3) 0.0752(17) Uani 1 1 d . . . . .
O1S O -0.0336(8) 1.1027(6) 0.3301(5) 0.094(3) Uani 1 1 d . . . . .
C3S C 0.0384(11) 1.0180(9) 0.3276(8) 0.094(4) Uani 1 1 d . . . . .
H3SA H -0.004154 0.972160 0.323284 0.113 Uiso 1 1 calc R U . . .
H3SB H 0.067543 0.997577 0.371033 0.113 Uiso 1 1 calc R U . . .
C4S C 0.1382(12) 1.0418(11) 0.2576(8) 0.122(6) Uani 1 1 d . . . . .
H4SA H 0.106907 1.075292 0.217786 0.183 Uiso 1 1 calc R U . . .
H4SB H 0.179977 0.987838 0.244883 0.183 Uiso 1 1 calc R U . . .
H4SC H 0.188888 1.076945 0.267170 0.183 Uiso 1 1 calc R U . . .
C5S C -0.1267(13) 1.0933(10) 0.3838(8) 0.097(4) Uani 1 1 d . . . . .
H5SA H -0.104946 1.066705 0.429260 0.116 Uiso 1 1 calc R U . . .
H5SB H -0.172781 1.052660 0.375405 0.116 Uiso 1 1 calc R U . . .
C6S C -0.1954(11) 1.1776(9) 0.3910(8) 0.101(5) Uani 1 1 d . . . . .
H6SA H -0.209473 1.207670 0.344519 0.152 Uiso 1 1 calc R U . . .
H6SB H -0.154872 1.214508 0.407172 0.152 Uiso 1 1 calc R U . . .
H6SC H -0.267080 1.166285 0.426071 0.152 Uiso 1 1 calc R U . . .
N1S N 0.3677(9) 1.0039(7) 0.4728(6) 0.073(3) Uani 1 1 d . . . . .
C1S C 0.4276(11) 1.0496(9) 0.4313(7) 0.058(3) Uani 1 1 d . . . . .
C2S C 0.5080(11) 1.1096(8) 0.3793(6) 0.080(4) Uani 1 1 d . . . . .
H2SA H 0.485479 1.169485 0.386623 0.119 Uiso 1 1 d R U . . .
H2SB H 0.507919 1.107265 0.330383 0.119 Uiso 1 1 d R U . . .
H2SC H 0.583659 1.091436 0.386623 0.119 Uiso 1 1 d R U . . .
N2S N 0.7221(16) 0.7901(13) -0.0768(10) 0.197(9) Uani 1 1 d . . . . .
C11S C 0.7550(17) 0.7593(12) -0.1217(10) 0.126(7) Uani 1 1 d . . . . .
C12S C 0.8076(13) 0.7132(10) -0.1788(8) 0.120(6) Uani 1 1 d . . . . .
H12D H 0.811179 0.753270 -0.225297 0.180 Uiso 1 1 d R U . . .
H12E H 0.763689 0.664801 -0.174847 0.180 Uiso 1 1 d R U . . .
H12F H 0.883769 0.689960 -0.174847 0.180 Uiso 1 1 d R U . . .
N3S N 0.7441(10) 0.8125(8) 0.1604(7) 0.093(4) Uani 1 1 d . . . . .
C13S C 0.8096(12) 0.7977(9) 0.1093(8) 0.080(4) Uani 1 1 d . . . . .
C14S C 0.8858(12) 0.7759(10) 0.0478(8) 0.111(6) Uani 1 1 d . . . . .
H14A H 0.865735 0.812659 0.004884 0.166 Uiso 1 1 d R U . . .
H14B H 0.961816 0.785649 0.047824 0.166 Uiso 1 1 d R U . . .
H14C H 0.883096 0.714199 0.047824 0.166 Uiso 1 1 d R U . . .


_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 2.024(6) . ?
Ir1 N1 2.076(7) . ?
Ir1 N3 2.025(7) . ?
Ir1 N4 2.057(7) . ?
Ir1 N5 2.051(8) . ?
Ir1 C35 1.945(9) . ?
Ir2 O2 2.008(6) . ?
Ir2 N6 1.997(7) . ?
Ir2 N8 2.068(7) . ?
Ir2 N9 2.021(8) . ?
Ir2 N10 2.057(7) . ?
Ir2 C51 1.951(9) . ?
F1 C39 1.366(11) . ?
F2 C37 1.343(10) . ?
F3 C55 1.351(11) . ?
F4 C53 1.380(10) . ?
O1 C3 1.314(9) . ?
O2 C20 1.326(10) . ?
N1 N2 1.383(9) . ?
N1 C1 1.300(10) . ?
N2 C12 1.458(11) . ?
N2 C13 1.350(10) . ?
N3 C13 1.382(11) . ?
N3 C16 1.313(10) . ?
N4 C29 1.343(10) . ?
N4 C33 1.377(11) . ?
N5 C40 1.364(11) . ?
N5 C44 1.363(12) . ?
N6 C15 1.390(11) . ?
N6 C16 1.322(10) . ?
N7 N8 1.388(10) . ?
N7 C15 1.356(11) . ?
N7 C17 1.439(11) . ?
N8 C18 1.300(11) . ?
N9 C45 1.354(11) . ?
N9 C49 1.380(11) . ?
N10 C56 1.387(11) . ?
N10 C60 1.332(11) . ?
C1 H1 0.9500 . ?
C1 C2 1.446(12) . ?
C2 C3 1.409(12) . ?
C2 C7 1.409(12) . ?
C3 C4 1.422(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(12) . ?
C6 C7 1.373(12) . ?
C6 C8 1.505(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.553(13) . ?
C8 C10 1.521(13) . ?
C8 C11 1.529(13) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.398(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(12) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.449(12) . ?
C19 C20 1.413(12) . ?
C19 C24 1.419(12) . ?
C20 C21 1.367(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.432(14) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(13) . ?
C23 C24 1.370(12) . ?
C23 C25 1.503(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.479(17) . ?
C25 C27 1.448(16) . ?
C25 C28 1.503(15) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.379(13) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(13) . ?
C31 H31 0.9500 . ?
C31 C32 1.372(13) . ?
C32 H32 0.9500 . ?
C32 C33 1.368(13) . ?
C33 C34 1.470(12) . ?
C34 C35 1.375(12) . ?
C34 C39 1.380(12) . ?
C35 C36 1.403(12) . ?
C36 C37 1.408(12) . ?
C36 C40 1.460(13) . ?
C37 C38 1.374(14) . ?
C38 H38 0.9500 . ?
C38 C39 1.353(13) . ?
C40 C41 1.370(12) . ?
C41 H41 0.9500 . ?
C41 C42 1.375(13) . ?
C42 H42 0.9500 . ?
C42 C43 1.411(13) . ?
C43 H43 0.9500 . ?
C43 C44 1.354(12) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.358(13) . ?
C46 H46 0.9500 . ?
C46 C47 1.389(13) . ?
C47 H47 0.9500 . ?
C47 C48 1.362(13) . ?
C48 H48 0.9500 . ?
C48 C49 1.397(13) . ?
C49 C50 1.467(13) . ?
C50 C51 1.384(13) . ?
C50 C55 1.397(13) . ?
C51 C52 1.397(12) . ?
C52 C53 1.347(12) . ?
C52 C56 1.446(13) . ?
C53 C54 1.373(14) . ?
C54 H54 0.9500 . ?
C54 C55 1.370(13) . ?
C56 C57 1.400(12) . ?
C57 H57 0.9500 . ?
C57 C58 1.362(14) . ?
C58 H58 0.9500 . ?
C58 C59 1.367(13) . ?
C59 H59 0.9500 . ?
C59 C60 1.375(12) . ?
C60 H60 0.9500 . ?
P1 F11 1.586(7) . ?
P1 F12 1.565(8) . ?
P1 F13 1.577(7) . ?
P1 F14 1.561(7) . ?
P1 F15 1.566(7) . ?
P1 F16 1.592(7) . ?
P2 F21 1.603(8) . ?
P2 F22 1.602(8) . ?
P2 F23 1.616(7) . ?
P2 F24 1.561(8) . ?
P2 F25 1.533(8) . ?
P2 F26 1.595(7) . ?
O1S C3S 1.498(14) . ?
O1S C5S 1.342(15) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.601(17) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C5S C6S 1.488(16) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
N1S C1S 1.138(14) . ?
C1S C2S 1.489(16) . ?
C2S H2SA 0.9802 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
N2S C11S 1.070(18) . ?
C11S C12S 1.447(19) . ?
C12S H12D 0.9800 . ?
C12S H12E 0.9800 . ?
C12S H12F 0.9800 . ?
N3S C13S 1.162(16) . ?
C13S C14S 1.407(18) . ?
C14S H14A 0.9801 . ?
C14S H14B 0.9799 . ?
C14S H14C 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
O1 Ir1 N1 94.1(3) . . ?
O1 Ir1 N3 171.6(3) . . ?
O1 Ir1 N4 87.7(3) . . ?
O1 Ir1 N5 91.4(3) . . ?
N3 Ir1 N1 78.1(3) . . ?
N3 Ir1 N4 96.5(3) . . ?
N3 Ir1 N5 87.2(3) . . ?
N4 Ir1 N1 99.2(3) . . ?
N5 Ir1 N1 101.5(3) . . ?
N5 Ir1 N4 159.2(3) . . ?
C35 Ir1 O1 88.5(3) . . ?
C35 Ir1 N1 177.0(3) . . ?
C35 Ir1 N3 99.4(3) . . ?
C35 Ir1 N4 79.3(3) . . ?
C35 Ir1 N5 79.9(4) . . ?
O2 Ir2 N8 93.3(3) . . ?
O2 Ir2 N9 89.9(3) . . ?
O2 Ir2 N10 90.3(3) . . ?
N6 Ir2 O2 172.0(3) . . ?
N6 Ir2 N8 78.7(3) . . ?
N6 Ir2 N9 91.6(3) . . ?
N6 Ir2 N10 90.8(3) . . ?
N9 Ir2 N8 98.9(3) . . ?
N9 Ir2 N10 161.2(3) . . ?
N10 Ir2 N8 99.9(3) . . ?
C51 Ir2 O2 88.1(3) . . ?
C51 Ir2 N6 99.9(3) . . ?
C51 Ir2 N8 178.6(3) . . ?
C51 Ir2 N9 81.1(4) . . ?
C51 Ir2 N10 80.0(4) . . ?
C3 O1 Ir1 120.8(5) . . ?
C20 O2 Ir2 122.5(6) . . ?
N2 N1 Ir1 114.1(5) . . ?
C1 N1 Ir1 124.8(6) . . ?
C1 N1 N2 121.0(8) . . ?
N1 N2 C12 119.8(7) . . ?
C13 N2 N1 115.2(7) . . ?
C13 N2 C12 123.5(8) . . ?
C13 N3 Ir1 114.7(5) . . ?
C16 N3 Ir1 126.2(6) . . ?
C16 N3 C13 118.7(8) . . ?
C29 N4 Ir1 126.1(6) . . ?
C29 N4 C33 118.3(8) . . ?
C33 N4 Ir1 115.6(6) . . ?
C40 N5 Ir1 115.6(7) . . ?
C44 N5 Ir1 125.0(6) . . ?
C44 N5 C40 119.1(8) . . ?
C15 N6 Ir2 115.5(6) . . ?
C16 N6 Ir2 127.6(6) . . ?
C16 N6 C15 116.9(8) . . ?
N8 N7 C17 120.1(7) . . ?
C15 N7 N8 115.7(8) . . ?
C15 N7 C17 124.2(8) . . ?
N7 N8 Ir2 113.5(5) . . ?
C18 N8 Ir2 126.3(7) . . ?
C18 N8 N7 120.3(8) . . ?
C45 N9 Ir2 128.1(7) . . ?
C45 N9 C49 117.5(9) . . ?
C49 N9 Ir2 114.4(6) . . ?
C56 N10 Ir2 113.6(6) . . ?
C60 N10 Ir2 127.6(6) . . ?
C60 N10 C56 118.8(8) . . ?
N1 C1 H1 118.0 . . ?
N1 C1 C2 123.9(9) . . ?
C2 C1 H1 118.0 . . ?
C3 C2 C1 125.8(8) . . ?
C3 C2 C7 120.2(8) . . ?
C7 C2 C1 114.0(9) . . ?
O1 C3 C2 130.4(8) . . ?
O1 C3 C4 114.6(8) . . ?
C2 C3 C4 114.9(8) . . ?
C3 C4 H4 118.6 . . ?
C5 C4 C3 122.8(9) . . ?
C5 C4 H4 118.6 . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.6(9) . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C8 119.8(8) . . ?
C7 C6 C5 115.1(9) . . ?
C7 C6 C8 125.1(9) . . ?
C2 C7 H7 117.8 . . ?
C6 C7 C2 124.4(9) . . ?
C6 C7 H7 117.8 . . ?
C6 C8 C9 111.5(8) . . ?
C6 C8 C10 112.6(8) . . ?
C6 C8 C11 110.4(9) . . ?
C10 C8 C9 107.2(9) . . ?
C10 C8 C11 109.3(9) . . ?
C11 C8 C9 105.6(8) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 N3 117.7(8) . . ?
N2 C13 C14 123.2(8) . . ?
N3 C13 C14 119.1(8) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 C13 117.8(8) . . ?
C15 C14 H14 121.1 . . ?
N7 C15 N6 116.4(8) . . ?
N7 C15 C14 123.0(9) . . ?
C14 C15 N6 120.6(9) . . ?
N3 C16 N6 125.9(8) . . ?
N3 C16 H16 117.1 . . ?
N6 C16 H16 117.1 . . ?
N7 C17 H17A 109.5 . . ?
N7 C17 H17B 109.5 . . ?
N7 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N8 C18 H18 119.2 . . ?
N8 C18 C19 121.7(9) . . ?
C19 C18 H18 119.2 . . ?
C20 C19 C18 128.2(9) . . ?
C20 C19 C24 118.7(9) . . ?
C24 C19 C18 113.0(9) . . ?
O2 C20 C19 126.9(9) . . ?
O2 C20 C21 115.3(9) . . ?
C21 C20 C19 117.8(9) . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.5(10) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.8(10) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C25 122.0(10) . . ?
C24 C23 C22 115.7(9) . . ?
C24 C23 C25 122.2(10) . . ?
C19 C24 H24 117.8 . . ?
C23 C24 C19 124.4(10) . . ?
C23 C24 H24 117.8 . . ?
C23 C25 C28 113.0(10) . . ?
C26 C25 C23 110.0(11) . . ?
C26 C25 C28 102.0(11) . . ?
C27 C25 C23 111.0(10) . . ?
C27 C25 C26 111.0(12) . . ?
C27 C25 C28 109.5(12) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 H29 119.0 . . ?
N4 C29 C30 122.0(9) . . ?
C30 C29 H29 119.0 . . ?
C29 C30 H30 120.8 . . ?
C29 C30 C31 118.4(9) . . ?
C31 C30 H30 120.8 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.0(10) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 121.0 . . ?
C33 C32 C31 117.9(10) . . ?
C33 C32 H32 121.0 . . ?
N4 C33 C34 112.4(9) . . ?
C32 C33 N4 122.3(9) . . ?
C32 C33 C34 125.3(10) . . ?
C35 C34 C33 114.0(8) . . ?
C35 C34 C39 115.4(9) . . ?
C39 C34 C33 130.6(9) . . ?
C34 C35 Ir1 118.6(6) . . ?
C34 C35 C36 124.3(9) . . ?
C36 C35 Ir1 117.1(7) . . ?
C35 C36 C37 116.1(9) . . ?
C35 C36 C40 114.1(8) . . ?
C37 C36 C40 129.8(9) . . ?
F2 C37 C36 119.7(10) . . ?
F2 C37 C38 119.4(9) . . ?
C38 C37 C36 120.9(9) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 C37 119.2(10) . . ?
C39 C38 H38 120.4 . . ?
F1 C39 C34 119.2(9) . . ?
C38 C39 F1 116.7(9) . . ?
C38 C39 C34 124.1(10) . . ?
N5 C40 C36 113.0(9) . . ?
N5 C40 C41 119.6(10) . . ?
C41 C40 C36 127.3(9) . . ?
C40 C41 H41 119.4 . . ?
C40 C41 C42 121.2(9) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 H42 120.4 . . ?
C41 C42 C43 119.2(10) . . ?
C43 C42 H42 120.4 . . ?
C42 C43 H43 121.4 . . ?
C44 C43 C42 117.3(10) . . ?
C44 C43 H43 121.4 . . ?
N5 C44 H44 118.2 . . ?
C43 C44 N5 123.5(9) . . ?
C43 C44 H44 118.2 . . ?
N9 C45 H45 117.5 . . ?
N9 C45 C46 124.9(10) . . ?
C46 C45 H45 117.5 . . ?
C45 C46 H46 121.0 . . ?
C45 C46 C47 117.9(10) . . ?
C47 C46 H46 121.0 . . ?
C46 C47 H47 120.6 . . ?
C48 C47 C46 118.8(10) . . ?
C48 C47 H47 120.6 . . ?
C47 C48 H48 119.1 . . ?
C47 C48 C49 121.9(11) . . ?
C49 C48 H48 119.1 . . ?
N9 C49 C48 119.0(9) . . ?
N9 C49 C50 114.0(9) . . ?
C48 C49 C50 126.9(10) . . ?
C51 C50 C49 113.7(9) . . ?
C51 C50 C55 115.7(9) . . ?
C55 C50 C49 130.6(10) . . ?
C50 C51 Ir2 116.8(7) . . ?
C50 C51 C52 124.9(9) . . ?
C52 C51 Ir2 118.3(7) . . ?
C51 C52 C56 112.6(8) . . ?
C53 C52 C51 115.1(9) . . ?
C53 C52 C56 132.2(9) . . ?
C52 C53 F4 119.8(10) . . ?
C52 C53 C54 124.0(10) . . ?
C54 C53 F4 116.1(9) . . ?
C53 C54 H54 120.5 . . ?
C55 C54 C53 118.9(10) . . ?
C55 C54 H54 120.5 . . ?
F3 C55 C50 120.3(9) . . ?
F3 C55 C54 118.4(10) . . ?
C54 C55 C50 121.3(11) . . ?
N10 C56 C52 115.4(8) . . ?
N10 C56 C57 118.1(9) . . ?
C57 C56 C52 126.5(9) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 C56 120.8(9) . . ?
C58 C57 H57 119.6 . . ?
C57 C58 H58 119.6 . . ?
C57 C58 C59 120.8(9) . . ?
C59 C58 H58 119.6 . . ?
C58 C59 H59 121.5 . . ?
C58 C59 C60 117.0(10) . . ?
C60 C59 H59 121.5 . . ?
N10 C60 C59 124.5(9) . . ?
N10 C60 H60 117.8 . . ?
C59 C60 H60 117.8 . . ?
F11 P1 F16 178.9(5) . . ?
F12 P1 F11 89.9(4) . . ?
F12 P1 F13 90.0(4) . . ?
F12 P1 F15 90.5(5) . . ?
F12 P1 F16 90.7(4) . . ?
F13 P1 F11 90.6(4) . . ?
F13 P1 F16 88.4(4) . . ?
F14 P1 F11 89.5(4) . . ?
F14 P1 F12 179.4(5) . . ?
F14 P1 F13 90.1(5) . . ?
F14 P1 F15 89.4(5) . . ?
F14 P1 F16 89.9(4) . . ?
F15 P1 F11 88.0(4) . . ?
F15 P1 F13 178.5(5) . . ?
F15 P1 F16 93.0(4) . . ?
F21 P2 F23 89.8(4) . . ?
F22 P2 F21 89.3(4) . . ?
F22 P2 F23 87.4(4) . . ?
F24 P2 F21 90.9(4) . . ?
F24 P2 F22 175.7(5) . . ?
F24 P2 F23 88.3(4) . . ?
F24 P2 F26 91.0(4) . . ?
F25 P2 F21 88.5(4) . . ?
F25 P2 F22 89.5(5) . . ?
F25 P2 F23 176.5(5) . . ?
F25 P2 F24 94.8(5) . . ?
F25 P2 F26 92.2(4) . . ?
F26 P2 F21 177.9(5) . . ?
F26 P2 F22 88.7(4) . . ?
F26 P2 F23 89.3(4) . . ?
C5S O1S C3S 111.6(11) . . ?
O1S C3S H3SA 111.1 . . ?
O1S C3S H3SB 111.1 . . ?
O1S C3S C4S 103.5(11) . . ?
H3SA C3S H3SB 109.0 . . ?
C4S C3S H3SA 111.1 . . ?
C4S C3S H3SB 111.1 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
O1S C5S H5SA 109.0 . . ?
O1S C5S H5SB 109.0 . . ?
O1S C5S C6S 112.7(13) . . ?
H5SA C5S H5SB 107.8 . . ?
C6S C5S H5SA 109.0 . . ?
C6S C5S H5SB 109.0 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
N1S C1S C2S 177.8(14) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N2S C11S C12S 174(3) . . ?
C11S C12S H12D 109.8 . . ?
C11S C12S H12E 109.4 . . ?
C11S C12S H12F 109.2 . . ?
H12D C12S H12E 109.5 . . ?
H12D C12S H12F 109.5 . . ?
H12E C12S H12F 109.5 . . ?
N3S C13S C14S 176.9(18) . . ?
C13S C14S H14A 109.5 . . ?
C13S C14S H14B 109.3 . . ?
C13S C14S H14C 109.6 . . ?
H14A C14S H14B 109.5 . . ?
H14A C14S H14C 109.5 . . ?
H14B C14S H14C 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
N3 C13 N2 N1 4.4(12) . . . . ?
N6 C15 N7 N8 2.3(12) . . . . ?
C1 N1 N2 C12 11.2(13) . . . . ?
C1 N1 N2 C13 177.8(9) . . . . ?
C2 C1 N1 Ir1 4.2(13) . . . . ?
C2 C1 N1 N2 -179.2(8) . . . . ?
C3 C2 C1 N1 -3.0(15) . . . . ?
C5 C6 C8 C9 -178.5(9) . . . . ?
C5 C6 C8 C10 61.0(13) . . . . ?
C5 C6 C8 C11 -61.5(12) . . . . ?
C7 C2 C1 N1 178.2(9) . . . . ?
C7 C6 C8 C9 2.5(14) . . . . ?
C7 C6 C8 C10 -118.0(11) . . . . ?
C7 C6 C8 C11 119.6(11) . . . . ?
C12 N2 N1 Ir1 -171.8(7) . . . . ?
C12 N2 C13 N3 170.4(8) . . . . ?
C13 N2 N1 Ir1 -5.3(10) . . . . ?
C14 C13 N2 N1 -176.8(8) . . . . ?
C14 C13 N2 C12 -10.8(15) . . . . ?
C14 C15 N7 N8 -177.7(8) . . . . ?
C14 C15 N7 C17 3.2(16) . . . . ?
C15 N7 N8 Ir2 -5.0(10) . . . . ?
C15 N7 N8 C18 174.4(9) . . . . ?
C17 N7 N8 Ir2 174.1(8) . . . . ?
C17 N7 N8 C18 -6.5(14) . . . . ?
C17 N7 C15 N6 -176.7(9) . . . . ?
C19 C18 N8 Ir2 0.8(14) . . . . ?
C19 C18 N8 N7 -178.5(8) . . . . ?
C20 C19 C18 N8 -4.8(17) . . . . ?
C22 C23 C25 C26 118.6(13) . . . . ?
C22 C23 C25 C27 -118.1(13) . . . . ?
C22 C23 C25 C28 5.3(18) . . . . ?
C24 C19 C18 N8 174.3(9) . . . . ?
C24 C23 C25 C26 -61.0(15) . . . . ?
C24 C23 C25 C27 62.3(16) . . . . ?
C24 C23 C25 C28 -174.3(11) . . . . ?
C32 C33 C34 C35 -178.4(9) . . . . ?
C32 C33 C34 C39 0.0(16) . . . . ?
C35 C34 C33 N4 3.4(11) . . . . ?
C35 C36 C40 N5 5.0(11) . . . . ?
C35 C36 C40 C41 -177.2(9) . . . . ?
C37 C36 C40 N5 -176.9(9) . . . . ?
C37 C36 C40 C41 1.0(16) . . . . ?
C39 C34 C33 N4 -178.2(9) . . . . ?
C48 C49 C50 C51 -176.3(9) . . . . ?
C48 C49 C50 C55 5.0(16) . . . . ?
C51 C50 C49 N9 -1.6(11) . . . . ?
C51 C52 C56 N10 -1.7(11) . . . . ?
C51 C52 C56 C57 177.5(8) . . . . ?
C53 C52 C56 N10 179.4(9) . . . . ?
C53 C52 C56 C57 -1.4(16) . . . . ?
C55 C50 C49 N9 179.8(9) . . . . ?




####################################################################### 
# 
# 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_H2L7_16srv303
_database_code_depnum_ccdc_archive 'CCDC 2006846'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2020-06-01 deposited with the CCDC.	2020-07-10 downloaded from the CCDC.
;


_audit_creation_date             2016-08-18
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.07.26 svn.r3321 for OlexSys, GUI svn.r5206)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H52 N6 O2'
_chemical_formula_sum            'C36 H52 N6 O2'
_chemical_formula_weight         600.83
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.1186(12)
_cell_length_b                   12.2241(10)
_cell_length_c                   12.9851(11)
_cell_angle_alpha                72.172(3)
_cell_angle_beta                 77.714(3)
_cell_angle_gamma                88.934(3)
_cell_volume                     1787.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2715
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      30.75
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1384 before and 0.0494 after correction.
The Ratio of minimum to maximum transmission is 0.9063.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28016
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         2.395
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6374
_reflns_number_total             9488
_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.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_collection       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         9488
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0556
_refine_ls_restrained_S_all      1.021
_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)+(0.0600P)²+0.4700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1369
_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, All O(H) groups
2. Restrained distances
 O2-H2 = O1-H1
 0.95 with sigma of 0.005
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C5(H5), C7(H7), C18(H18), C20(H20), C22(H22), C26(H26), C28(H28)
3.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C21(H21A,
 H21B,H21C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
O1 O 0.62599(9) 0.12922(9) 0.75468(9) 0.0219(2) Uani 1 1 d D . . . .
H1 H 0.6089(15) 0.0512(6) 0.7966(13) 0.033 Uiso 1 1 d DR . . . .
O2 O 0.32316(9) 0.04765(9) 0.69711(9) 0.0231(2) Uani 1 1 d D . . . .
H2 H 0.3698(13) -0.0132(11) 0.6886(15) 0.035 Uiso 1 1 d DR . . . .
N1 N 0.60648(10) -0.06622(10) 0.91915(10) 0.0167(3) Uani 1 1 d . . . . .
N2 N 0.58380(11) -0.18307(10) 0.96522(10) 0.0184(3) Uani 1 1 d . . . . .
N3 N 0.57050(10) -0.35606(10) 0.93052(10) 0.0192(3) Uani 1 1 d . . . . .
N4 N 0.53301(10) -0.36699(10) 0.76012(10) 0.0190(3) Uani 1 1 d . . . . .
N5 N 0.48169(10) -0.20877(10) 0.63083(10) 0.0181(3) Uani 1 1 d . . . . .
N6 N 0.42012(10) -0.11219(10) 0.61953(10) 0.0165(3) Uani 1 1 d . . . . .
C1 C 0.64696(12) -0.01015(13) 0.97360(12) 0.0185(3) Uani 1 1 d . . . . .
H1A H 0.6546 -0.0496 1.0469 0.022 Uiso 1 1 calc R . . . .
C2 C 0.68128(12) 0.11184(12) 0.92611(12) 0.0167(3) Uani 1 1 d . . . . .
C3 C 0.67365(12) 0.17809(12) 0.81817(12) 0.0172(3) Uani 1 1 d . . . . .
C4 C 0.71439(12) 0.29428(12) 0.77434(12) 0.0173(3) Uani 1 1 d . . . . .
C5 C 0.76017(12) 0.33907(13) 0.84354(12) 0.0181(3) Uani 1 1 d . . . . .
H5 H 0.7882 0.4170 0.8154 0.022 Uiso 1 1 calc R . . . .
C6 C 0.76772(12) 0.27656(13) 0.95252(12) 0.0175(3) Uani 1 1 d . . . . .
C7 C 0.72795(12) 0.16276(13) 0.99132(12) 0.0184(3) Uani 1 1 d . . . . .
H7 H 0.7324 0.1179 1.0642 0.022 Uiso 1 1 calc R . . . .
C8 C 0.70794(13) 0.36802(13) 0.65598(12) 0.0185(3) Uani 1 1 d . . . . .
C9 C 0.77126(13) 0.31227(14) 0.56979(13) 0.0244(3) Uani 1 1 d . . . . .
H9A H 0.8510 0.3067 0.5740 0.037 Uiso 1 1 calc GR . . . .
H9B H 0.7654 0.3597 0.4953 0.037 Uiso 1 1 calc GR . . . .
H9C H 0.7375 0.2351 0.5854 0.037 Uiso 1 1 calc GR . . . .
C10 C 0.58274(13) 0.38242(13) 0.64758(13) 0.0213(3) Uani 1 1 d . . . . .
H10A H 0.5451 0.3065 0.6657 0.032 Uiso 1 1 calc GR . . . .
H10B H 0.5790 0.4281 0.5720 0.032 Uiso 1 1 calc GR . . . .
H10C H 0.5448 0.4217 0.6998 0.032 Uiso 1 1 calc GR . . . .
C11 C 0.76280(14) 0.48913(13) 0.62514(13) 0.0248(4) Uani 1 1 d . . . . .
H11A H 0.7232 0.5287 0.6764 0.037 Uiso 1 1 calc GR . . . .
H11B H 0.7578 0.5327 0.5493 0.037 Uiso 1 1 calc GR . . . .
H11C H 0.8424 0.4833 0.6300 0.037 Uiso 1 1 calc GR . . . .
C12 C 0.82188(12) 0.33337(13) 1.02140(12) 0.0182(3) Uani 1 1 d . . . . .
C13 C 0.81104(17) 0.25483(15) 1.14075(14) 0.0331(4) Uani 1 1 d . . . . .
H13A H 0.7311 0.2337 1.1752 0.050 Uiso 1 1 calc GR . . . .
H13B H 0.8429 0.2955 1.1830 0.050 Uiso 1 1 calc GR . . . .
H13C H 0.8522 0.1851 1.1404 0.050 Uiso 1 1 calc GR . . . .
C14 C 0.94807(14) 0.36146(16) 0.96759(16) 0.0323(4) Uani 1 1 d . . . . .
H14A H 0.9851 0.2907 0.9629 0.048 Uiso 1 1 calc GR . . . .
H14B H 0.9834 0.3955 1.0126 0.048 Uiso 1 1 calc GR . . . .
H14C H 0.9562 0.4161 0.8930 0.048 Uiso 1 1 calc GR . . . .
C15 C 0.76411(14) 0.44546(14) 1.02598(14) 0.0256(4) Uani 1 1 d . . . . .
H15A H 0.7735 0.4990 0.9507 0.038 Uiso 1 1 calc GR . . . .
H15B H 0.7987 0.4804 1.0709 0.038 Uiso 1 1 calc GR . . . .
H15C H 0.6834 0.4283 1.0593 0.038 Uiso 1 1 calc GR . . . .
C16 C 0.61295(15) -0.24424(13) 1.07068(13) 0.0250(4) Uani 1 1 d . . . . .
H16A H 0.6941 -0.2322 1.0646 0.038 Uiso 1 1 calc GR . . . .
H16B H 0.5942 -0.3266 1.0894 0.038 Uiso 1 1 calc GR . . . .
H16C H 0.5701 -0.2150 1.1289 0.038 Uiso 1 1 calc GR . . . .
C17 C 0.55966(12) -0.24104(12) 0.89578(12) 0.0157(3) Uani 1 1 d . . . . .
C18 C 0.52820(12) -0.18485(12) 0.79602(12) 0.0162(3) Uani 1 1 d . . . . .
H18 H 0.5167 -0.1047 0.7739 0.019 Uiso 1 1 calc R . . . .
C19 C 0.51472(12) -0.25338(12) 0.73092(12) 0.0162(3) Uani 1 1 d . . . . .
C20 C 0.55747(13) -0.41034(13) 0.85944(13) 0.0206(3) Uani 1 1 d . . . . .
H20 H 0.5669 -0.4909 0.8825 0.025 Uiso 1 1 calc R . . . .
C21 C 0.48856(14) -0.27446(14) 0.55345(13) 0.0245(3) Uani 1 1 d . . . . .
H21A H 0.4126 -0.3032 0.5564 0.037 Uiso 1 1 calc GR . . . .
H21B H 0.5365 -0.3396 0.5736 0.037 Uiso 1 1 calc GR . . . .
H21C H 0.5212 -0.2249 0.4782 0.037 Uiso 1 1 calc GR . . . .
C22 C 0.37222(12) -0.07432(12) 0.53627(12) 0.0171(3) Uani 1 1 d . . . . .
H22 H 0.3862 -0.1096 0.4793 0.021 Uiso 1 1 calc R . . . .
C23 C 0.29710(12) 0.02141(12) 0.52762(12) 0.0164(3) Uani 1 1 d . . . . .
C24 C 0.27038(12) 0.07672(13) 0.60955(12) 0.0178(3) Uani 1 1 d . . . . .
C25 C 0.18884(13) 0.16116(13) 0.60304(12) 0.0196(3) Uani 1 1 d . . . . .
C26 C 0.13920(12) 0.18851(13) 0.51096(12) 0.0191(3) Uani 1 1 d . . . . .
H26 H 0.0851 0.2461 0.5049 0.023 Uiso 1 1 calc R . . . .
C27 C 0.16419(12) 0.13625(13) 0.42702(12) 0.0170(3) Uani 1 1 d . . . . .
C28 C 0.24379(12) 0.05284(12) 0.43724(12) 0.0168(3) Uani 1 1 d . . . . .
H28 H 0.2629 0.0159 0.3817 0.020 Uiso 1 1 calc R . . . .
C29 C 0.15579(14) 0.21873(14) 0.69469(13) 0.0247(4) Uani 1 1 d . . . . .
C30 C 0.11150(16) 0.12671(16) 0.80789(14) 0.0342(4) Uani 1 1 d . . . . .
H30A H 0.0446 0.0851 0.8047 0.051 Uiso 1 1 calc GR . . . .
H30B H 0.0913 0.1642 0.8657 0.051 Uiso 1 1 calc GR . . . .
H30C H 0.1705 0.0725 0.8251 0.051 Uiso 1 1 calc GR . . . .
C31 C 0.25863(15) 0.28824(15) 0.69857(14) 0.0300(4) Uani 1 1 d . . . . .
H31A H 0.3193 0.2363 0.7160 0.045 Uiso 1 1 calc GR . . . .
H31B H 0.2368 0.3262 0.7558 0.045 Uiso 1 1 calc GR . . . .
H31C H 0.2853 0.3464 0.6264 0.045 Uiso 1 1 calc GR . . . .
C32 C 0.06004(15) 0.30228(17) 0.67383(15) 0.0341(4) Uani 1 1 d . . . . .
H32A H 0.0844 0.3617 0.6020 0.051 Uiso 1 1 calc GR . . . .
H32B H 0.0425 0.3385 0.7327 0.051 Uiso 1 1 calc GR . . . .
H32C H -0.0075 0.2596 0.6735 0.051 Uiso 1 1 calc GR . . . .
C33 C 0.09922(12) 0.16810(13) 0.33293(12) 0.0188(3) Uani 1 1 d . . . . .
C34 C 0.13245(16) 0.09537(18) 0.25468(16) 0.0390(5) Uani 1 1 d . . . . .
H34A H 0.2139 0.1065 0.2229 0.059 Uiso 1 1 calc GR . . . .
H34B H 0.0910 0.1192 0.1949 0.059 Uiso 1 1 calc GR . . . .
H34C H 0.1137 0.0140 0.2961 0.059 Uiso 1 1 calc GR . . . .
C35 C -0.02803(13) 0.14788(16) 0.38213(14) 0.0303(4) Uani 1 1 d . . . . .
H35A H -0.0449 0.0667 0.4254 0.045 Uiso 1 1 calc GR . . . .
H35B H -0.0692 0.1682 0.3221 0.045 Uiso 1 1 calc GR . . . .
H35C H -0.0514 0.1959 0.4304 0.045 Uiso 1 1 calc GR . . . .
C36 C 0.12537(17) 0.29491(16) 0.26416(15) 0.0388(5) Uani 1 1 d . . . . .
H36A H 0.1001 0.3436 0.3114 0.058 Uiso 1 1 calc GR . . . .
H36B H 0.0857 0.3139 0.2030 0.058 Uiso 1 1 calc GR . . . .
H36C H 0.2070 0.3083 0.2341 0.058 Uiso 1 1 calc GR . . . .


_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
O1 H1 0.944(5) . ?
O1 C3 1.3737(17) . ?
O2 H2 0.945(5) . ?
O2 C24 1.3719(17) . ?
N1 N2 1.3766(17) . ?
N1 C1 1.2912(18) . ?
N2 C16 1.4590(18) . ?
N2 C17 1.3826(18) . ?
N3 C17 1.3518(18) . ?
N3 C20 1.3258(19) . ?
N4 C19 1.3504(18) . ?
N4 C20 1.3306(19) . ?
N5 N6 1.3711(16) . ?
N5 C19 1.3877(18) . ?
N5 C21 1.4551(18) . ?
N6 C22 1.2926(18) . ?
C1 H1A 0.9500 . ?
C1 C2 1.459(2) . ?
C2 C3 1.409(2) . ?
C2 C7 1.401(2) . ?
C3 C4 1.413(2) . ?
C4 C5 1.393(2) . ?
C4 C8 1.543(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.409(2) . ?
C6 C7 1.383(2) . ?
C6 C12 1.5364(19) . ?
C7 H7 0.9500 . ?
C8 C9 1.545(2) . ?
C8 C10 1.547(2) . ?
C8 C11 1.534(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.532(2) . ?
C12 C14 1.537(2) . ?
C12 C15 1.539(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.3968(19) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(2) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.461(2) . ?
C23 C24 1.407(2) . ?
C23 C28 1.4070(19) . ?
C24 C25 1.412(2) . ?
C25 C26 1.399(2) . ?
C25 C29 1.540(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.402(2) . ?
C27 C28 1.387(2) . ?
C27 C33 1.5398(19) . ?
C28 H28 0.9500 . ?
C29 C30 1.545(2) . ?
C29 C31 1.540(2) . ?
C29 C32 1.544(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.533(2) . ?
C33 C35 1.531(2) . ?
C33 C36 1.533(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
C3 O1 H1 106.3(11) . . ?
C24 O2 H2 106.2(11) . . ?
C1 N1 N2 119.31(12) . . ?
N1 N2 C16 120.31(12) . . ?
N1 N2 C17 116.35(11) . . ?
C17 N2 C16 121.45(12) . . ?
C20 N3 C17 115.20(13) . . ?
C20 N4 C19 114.87(12) . . ?
N6 N5 C19 116.24(11) . . ?
N6 N5 C21 120.75(12) . . ?
C19 N5 C21 121.52(12) . . ?
C22 N6 N5 120.42(12) . . ?
N1 C1 H1A 119.0 . . ?
N1 C1 C2 122.10(13) . . ?
C2 C1 H1A 119.0 . . ?
C3 C2 C1 123.43(13) . . ?
C7 C2 C1 117.12(13) . . ?
C7 C2 C3 119.41(13) . . ?
O1 C3 C2 119.65(13) . . ?
O1 C3 C4 119.51(12) . . ?
C2 C3 C4 120.83(13) . . ?
C3 C4 C8 121.68(12) . . ?
C5 C4 C3 116.64(13) . . ?
C5 C4 C8 121.67(13) . . ?
C4 C5 H5 117.8 . . ?
C4 C5 C6 124.39(14) . . ?
C6 C5 H5 117.8 . . ?
C5 C6 C12 120.34(13) . . ?
C7 C6 C5 116.86(13) . . ?
C7 C6 C12 122.76(13) . . ?
C2 C7 H7 119.1 . . ?
C6 C7 C2 121.85(14) . . ?
C6 C7 H7 119.1 . . ?
C4 C8 C9 110.60(12) . . ?
C4 C8 C10 109.69(12) . . ?
C9 C8 C10 110.43(12) . . ?
C11 C8 C4 112.05(12) . . ?
C11 C8 C9 106.80(13) . . ?
C11 C8 C10 107.18(12) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 C14 109.29(12) . . ?
C6 C12 C15 110.19(12) . . ?
C13 C12 C6 111.90(13) . . ?
C13 C12 C14 108.55(13) . . ?
C13 C12 C15 107.84(13) . . ?
C14 C12 C15 109.02(13) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C18 122.56(13) . . ?
N3 C17 N2 115.14(12) . . ?
N3 C17 C18 122.29(13) . . ?
C17 C18 H18 122.0 . . ?
C19 C18 C17 116.04(13) . . ?
C19 C18 H18 122.0 . . ?
N4 C19 N5 115.41(12) . . ?
N4 C19 C18 122.71(13) . . ?
N5 C19 C18 121.89(13) . . ?
N3 C20 N4 128.64(14) . . ?
N3 C20 H20 115.7 . . ?
N4 C20 H20 115.7 . . ?
N5 C21 H21A 109.5 . . ?
N5 C21 H21B 109.5 . . ?
N5 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 H22 119.2 . . ?
N6 C22 C23 121.66(13) . . ?
C23 C22 H22 119.2 . . ?
C24 C23 C22 122.61(13) . . ?
C24 C23 C28 119.44(13) . . ?
C28 C23 C22 117.79(13) . . ?
O2 C24 C23 119.77(13) . . ?
O2 C24 C25 119.65(13) . . ?
C23 C24 C25 120.57(13) . . ?
C24 C25 C29 120.88(13) . . ?
C26 C25 C24 117.06(14) . . ?
C26 C25 C29 122.05(13) . . ?
C25 C26 H26 117.9 . . ?
C25 C26 C27 124.15(14) . . ?
C27 C26 H26 117.9 . . ?
C26 C27 C33 119.68(13) . . ?
C28 C27 C26 116.93(13) . . ?
C28 C27 C33 123.31(13) . . ?
C23 C28 H28 119.1 . . ?
C27 C28 C23 121.82(14) . . ?
C27 C28 H28 119.1 . . ?
C25 C29 C30 110.15(13) . . ?
C25 C29 C32 111.76(12) . . ?
C31 C29 C25 109.73(13) . . ?
C31 C29 C30 110.57(13) . . ?
C31 C29 C32 107.77(14) . . ?
C32 C29 C30 106.79(14) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C27 111.66(13) . . ?
C34 C33 C36 107.86(14) . . ?
C35 C33 C27 109.63(12) . . ?
C35 C33 C34 108.26(14) . . ?
C35 C33 C36 109.43(14) . . ?
C36 C33 C27 109.95(12) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 N1 0.944(5) 1.782(10) 2.6470(16) 150.9(16) .
O2 H2 N6 0.945(5) 1.745(10) 2.6132(16) 151.2(16) .

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
N3 C17 N2 N1 161.35(12) . . . . ?
N4 C19 N5 N6 154.42(12) . . . . ?
C1 N1 N2 C16 -4.5(2) . . . . ?
C1 N1 N2 C17 -169.06(13) . . . . ?
C2 C1 N1 N2 175.02(13) . . . . ?
C3 C2 C1 N1 -0.2(2) . . . . ?
C3 C4 C8 C9 -58.06(18) . . . . ?
C3 C4 C8 C10 63.99(17) . . . . ?
C3 C4 C8 C11 -177.10(13) . . . . ?
C5 C4 C8 C9 122.26(15) . . . . ?
C5 C4 C8 C10 -115.70(15) . . . . ?
C5 C4 C8 C11 3.2(2) . . . . ?
C5 C6 C12 C13 174.35(14) . . . . ?
C5 C6 C12 C14 -65.39(18) . . . . ?
C5 C6 C12 C15 54.38(18) . . . . ?
C7 C2 C1 N1 -177.70(14) . . . . ?
C7 C6 C12 C13 -7.9(2) . . . . ?
C7 C6 C12 C14 112.40(16) . . . . ?
C7 C6 C12 C15 -127.83(15) . . . . ?
C16 N2 C17 N3 -3.0(2) . . . . ?
C18 C17 N2 N1 -17.6(2) . . . . ?
C18 C17 N2 C16 178.01(14) . . . . ?
C18 C19 N5 N6 -25.8(2) . . . . ?
C18 C19 N5 C21 168.04(14) . . . . ?
C19 N5 N6 C22 -170.12(13) . . . . ?
C21 N5 N6 C22 -3.8(2) . . . . ?
C21 N5 C19 N4 -11.8(2) . . . . ?
C23 C22 N6 N5 173.89(13) . . . . ?
C24 C23 C22 N6 -1.3(2) . . . . ?
C24 C25 C29 C30 -57.82(19) . . . . ?
C24 C25 C29 C31 64.13(18) . . . . ?
C24 C25 C29 C32 -176.37(15) . . . . ?
C26 C25 C29 C30 121.37(16) . . . . ?
C26 C25 C29 C31 -116.67(16) . . . . ?
C26 C25 C29 C32 2.8(2) . . . . ?
C26 C27 C33 C34 -175.71(14) . . . . ?
C26 C27 C33 C35 -55.74(18) . . . . ?
C26 C27 C33 C36 64.61(18) . . . . ?
C28 C23 C22 N6 -176.59(13) . . . . ?
C28 C27 C33 C34 0.8(2) . . . . ?
C28 C27 C33 C35 120.81(16) . . . . ?
C28 C27 C33 C36 -118.84(17) . . . . ?

_shelx_SHELXL_version_number     2014/7
####################################################################### 
# 
# 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_H2L5_16srv249
_database_code_depnum_ccdc_archive 'CCDC 2006845'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2020-06-01 deposited with the CCDC.	2020-07-10 downloaded from the CCDC.
;


_audit_creation_date             2016-06-30
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H20 N6 O2'
_chemical_formula_sum            'C20 H20 N6 O2'
_chemical_formula_weight         376.42
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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           15
_space_group_name_H-M_alt        'I 1 2/c 1'
_space_group_name_Hall           '-I 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   15.5025(12)
_cell_length_b                   10.4734(8)
_cell_length_c                   11.3532(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.231(7)
_cell_angle_gamma                90
_cell_volume                     1840.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1607
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      31.4460
_cell_measurement_theta_min      2.3410
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.274
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1019
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15142
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.993
_diffrn_reflns_theta_min         2.348
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0756
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -32.00   47.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       28.9587  -57.0000  120.0000 79

#__ type_ start__ end____ width___ exp.time_
  2 omega   14.00   71.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       28.9587 -100.0000 -120.0000 57

#__ type_ start__ end____ width___ exp.time_
  3 omega   40.00   67.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       28.9587 -100.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega   -4.00   71.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       28.9587 -100.0000   90.0000 75

#__ type_ start__ end____ width___ exp.time_
  5 omega   11.00   98.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       28.9587   57.0000    0.0000 87

#__ type_ start__ end____ width___ exp.time_
  6 omega  -43.00   69.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       28.9587  -19.0000 -180.0000 112

#__ type_ start__ end____ width___ exp.time_
  7 omega   -1.00   99.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       28.9587   77.0000   90.0000 100

#__ type_ start__ end____ width___ exp.time_
  8 omega    9.00   98.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       28.9587   57.0000  -60.0000 89

#__ type_ start__ end____ width___ exp.time_
  9 omega   35.00   88.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       28.9587  178.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
 10 omega    9.00   98.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       28.9587   57.0000 -150.0000 89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0189028000
_diffrn_orient_matrix_UB_12      0.0597339000
_diffrn_orient_matrix_UB_13      0.0127529000
_diffrn_orient_matrix_UB_21      -0.0289812000
_diffrn_orient_matrix_UB_22      -0.0066404000
_diffrn_orient_matrix_UB_23      -0.0502631000
_diffrn_orient_matrix_UB_31      -0.0300277000
_diffrn_orient_matrix_UB_32      -0.0312226000
_diffrn_orient_matrix_UB_33      0.0350462000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1438
_reflns_number_total             2446
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      1.020
_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)+(0.0420P)²+0.1500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1299
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
O1 O 0.40564(9) -0.11401(14) 0.30705(12) 0.0400(4) Uani 1 1 d . . . . .
N1 N 0.46655(9) 0.41420(14) 0.34259(13) 0.0249(4) Uani 1 1 d . . . . .
N2 N 0.43000(9) 0.22788(13) 0.43630(13) 0.0230(4) Uani 1 1 d . . . . .
N3 N 0.41328(9) 0.10016(13) 0.42730(12) 0.0212(3) Uani 1 1 d . . . . .
C1 C 0.46638(11) 0.28536(16) 0.34119(15) 0.0202(4) Uani 1 1 d . . . . .
C2 C 0.5000 0.2162(2) 0.2500 0.0210(5) Uani 1 2 d S T P . .
H2 H 0.5000 0.1254 0.2500 0.025 Uiso 1 2 calc RS T P . .
C3 C 0.5000 0.4686(2) 0.2500 0.0254(6) Uani 1 2 d S T P . .
H3 H 0.5000 0.5593 0.2500 0.031 Uiso 1 2 calc RS T P . .
C4 C 0.41273(12) 0.29810(18) 0.54299(15) 0.0270(4) Uani 1 1 d . . . . .
H4A H 0.3504 0.2983 0.5537 0.041 Uiso 1 1 calc GR . . . .
H4B H 0.4332 0.3862 0.5361 0.041 Uiso 1 1 calc GR . . . .
H4C H 0.4429 0.2571 0.6111 0.041 Uiso 1 1 calc GR . . . .
C5 C 0.37973(10) 0.04139(16) 0.51346(15) 0.0219(4) Uani 1 1 d . . . . .
H5 H 0.3688 0.0869 0.5835 0.026 Uiso 1 1 calc R . . . .
C6 C 0.35831(10) -0.09370(17) 0.50495(15) 0.0216(4) Uani 1 1 d . . . . .
C7 C 0.37220(11) -0.16707(17) 0.40409(17) 0.0265(4) Uani 1 1 d . . . . .
C8 C 0.35332(12) -0.29651(19) 0.40225(19) 0.0343(5) Uani 1 1 d . . . . .
H8 H 0.3630 -0.3457 0.3340 0.041 Uiso 1 1 calc R . . . .
C9 C 0.32059(11) -0.35367(18) 0.49920(19) 0.0335(5) Uani 1 1 d . . . . .
H9 H 0.3092 -0.4428 0.4980 0.040 Uiso 1 1 calc R . . . .
C10 C 0.30404(12) -0.2832(2) 0.59843(18) 0.0325(5) Uani 1 1 d . . . . .
H10 H 0.2802 -0.3230 0.6644 0.039 Uiso 1 1 calc R . . . .
C11 C 0.32259(12) -0.15427(18) 0.60028(16) 0.0288(5) Uani 1 1 d . . . . .
H11 H 0.3108 -0.1056 0.6681 0.035 Uiso 1 1 calc R . . . .
H1 H 0.4177(17) -0.023(3) 0.327(2) 0.085(9) Uiso 1 1 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
O1 C7 1.362(2) . ?
O1 H1 0.99(3) . ?
N1 C1 1.349(2) . ?
N1 C3 1.3265(17) . ?
N2 N3 1.3652(19) . ?
N2 C1 1.384(2) . ?
N2 C4 1.455(2) . ?
N3 C5 1.290(2) . ?
C1 C2 1.389(2) . ?
C2 C1 1.389(2) 2_655 ?
C2 H2 0.9500 . ?
C3 N1 1.3265(17) 2_655 ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.455(2) . ?
C6 C7 1.406(2) . ?
C6 C11 1.396(2) . ?
C7 C8 1.387(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(3) . ?
C11 H11 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 O1 H1 106.6(14) . . ?
C3 N1 C1 114.86(16) . . ?
N3 N2 C1 116.86(13) . . ?
N3 N2 C4 120.96(14) . . ?
C1 N2 C4 122.14(14) . . ?
C5 N3 N2 119.59(14) . . ?
N1 C1 N2 115.24(15) . . ?
N1 C1 C2 122.00(16) . . ?
N2 C1 C2 122.76(16) . . ?
C1 C2 C1 117.1(2) . 2_655 ?
C1 C2 H2 121.5 . . ?
C1 C2 H2 121.5 2_655 . ?
N1 C3 N1 129.2(2) 2_655 . ?
N1 C3 H3 115.4 2_655 . ?
N1 C3 H3 115.4 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 H5 119.5 . . ?
N3 C5 C6 120.92(16) . . ?
C6 C5 H5 119.5 . . ?
C7 C6 C5 122.73(15) . . ?
C11 C6 C5 119.30(16) . . ?
C11 C6 C7 117.97(17) . . ?
O1 C7 C6 121.24(16) . . ?
O1 C7 C8 118.44(17) . . ?
C8 C7 C6 120.31(17) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.05(19) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 120.91(18) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.10(17) . . ?
C11 C10 H10 120.5 . . ?
C6 C11 H11 119.2 . . ?
C10 C11 C6 121.62(18) . . ?
C10 C11 H11 119.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 N3 0.99(3) 1.73(3) 2.6251(19) 148(2) .

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
N1 C1 N2 N3 167.62(14) . . . . ?
C1 N2 N3 C5 179.71(15) . . . . ?
C2 C1 N2 N3 -12.0(2) . . . . ?
C2 C1 N2 C4 165.98(14) . . . . ?
C4 N2 N3 C5 1.7(2) . . . . ?
C4 N2 C1 N1 -14.4(2) . . . . ?
C6 C5 N3 N2 177.81(15) . . . . ?
C7 C6 C5 N3 -0.3(3) . . . . ?
C11 C6 C5 N3 179.59(16) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 -1 5 0.0116 -0.9998 -1.0001 5.0002 0.0229 -0.2157 0.2365
-2 0 -5 0.0259 -2.0003 0.0002 -5.0002 -0.0259 0.3093 -0.1152
5 2 0 0.0489 5.0001 2.0000 0.0001 0.0249 -0.1582 -0.2126
-5 -2 0 0.0489 -5.0001 -2.0000 -0.0001 -0.0249 0.1582 0.2126
-5 0 2 0.0521 -5.0000 -0.0000 2.0000 0.1200 0.0444 0.2202
5 0 -2 0.0521 5.0000 0.0000 -2.0000 -0.1200 -0.0444 -0.2202
5 4 -4 0.0604 4.9999 4.0001 -4.0001 0.0934 0.0296 -0.4152
-5 -4 4 0.0604 -4.9999 -4.0001 4.0001 -0.0934 -0.0296 0.4152

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Ir2dpyx2L6_16srv324
_database_code_depnum_ccdc_archive 'CCDC 2006848'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2020-07-10 downloaded from the CCDC.
;


_audit_creation_date             2017-01-18
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C64 H64 Ir2 N10 O2), 3(F6 P), C H4 O, 6(C2 H3 N)'
_chemical_formula_sum            'C141 H150 F18 Ir4 N26 O5 P3'
_chemical_formula_weight         3492.57
_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'
O O 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2674(11)
_cell_length_b                   16.3422(15)
_cell_length_c                   21.227(2)
_cell_angle_alpha                75.235(3)
_cell_angle_beta                 76.582(3)
_cell_angle_gamma                87.493(3)
_cell_volume                     4002.2(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9442
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      31.46
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.821
_shelx_estimated_absorpt_T_min   0.611
_exptl_absorpt_coefficient_mu    3.422
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. 
wR2(int) was 0.0667 before and 0.0509 after correction. 
The Ratio of minimum to maximum transmission is 0.8352. 
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1733
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            83046
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         2.120
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16817
_reflns_number_total             21245
_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.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         4.907
_refine_diff_density_min         -3.051
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     891
_refine_ls_number_reflns         21245
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0230P)²+45.6800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1166
_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, All O(H) groups
2. Restrained distances
 P2-F6A \\sim P2-F4 \\sim P2-F4A \\sim P2-F8 \\sim P2-F8A \\sim P2-F9 \\sim
P2-F9A \\sim P2-F6
 with sigma of 0.005
 N1S-C2S \\sim N2S-C4S \\sim N3S-C6S \\sim N4S-C8S
 with sigma of 0.005
 C3S-C2S \\sim C5S-C4S \\sim C7S-C6S \\sim C9S-C8S
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.005
Uanis(C5S) \\sim Ueq, Uanis(C4S) \\sim Ueq, Uanis(N2S) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C17A(0.5) H17D(0.5)
 H17E(0.5) H17F(0.5) C26(0.6) H26A(0.6) H26B(0.6) H26C(0.6) C26A(0.4) H26D(0.4)
 H26E(0.4) H26F(0.4) C27(0.6) H27A(0.6) H27B(0.6) H27C(0.6) C27A(0.4) H27D(0.4)
 H27E(0.4) H27F(0.4) C28(0.6) H28A(0.6) H28B(0.6) H28C(0.6) C28A(0.4) H28D(0.4)
 H28E(0.4) H28F(0.4) F4(0.5) F4A(0.5) F6(0.5) F6A(0.5) F8(0.5) F8A(0.5) F9(0.5)
 F9A(0.5) O1S(0.5) H1S(0.5) C10S(0.5) H10D(0.5) H10E(0.5) H10F(0.5) N1S(0.5)
 C2S(0.5) C3S(0.5) H3SA(0.5) H3SB(0.5) H3SC(0.5) N4S(0.5) C8S(0.5) C9S(0.5)
 H9SA(0.5) H9SB(0.5) H9SC(0.5)
5.a Riding coordinates:
 C17(H17A,H17B,H17C), C17A(H17D,H17E,H17F), O1S(H1S), C10S(H10D,H10E,H10F),
 C3S(H3SA,H3SB,H3SC), C5S(H5SA,H5SB,H5SC), C7S(H7SA,H7SB,H7SC), C9S(H9SA,H9SB,
 H9SC)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C11(H11), C14(H14), C16(H16), C18(H18), C21(H21),
 C22(H22), C24(H24), C29(H29), C30(H30), C31(H31), C32(H32), C38(H38), C43(H43),
  C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
 C56(H56), C61(H61), C62(H62), C63(H63), C64(H64)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C26(H26A,H26B,H26C), C26A(H26D,H26E,H26F), C27(H27A,H27B,H27C), C27A(H27D,H27E,
 H27F), C28(H28A,H28B,H28C), C28A(H28D,H28E,H28F), C40(H40A,H40B,H40C),
 C41(H41A,H41B,H41C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.28441(2) 0.60850(2) 0.13055(2) 0.01853(5) Uani 1 1 d . . . . .
Ir2 Ir 0.58523(2) 0.65642(2) 0.30615(2) 0.01874(5) Uani 1 1 d . . . . .
O1 O 0.2129(3) 0.5593(2) 0.0710(2) 0.0228(8) Uani 1 1 d . . . . .
O2 O 0.7011(3) 0.6382(3) 0.3626(2) 0.0255(8) Uani 1 1 d . . . . .
N1 N 0.2293(4) 0.7300(3) 0.0952(3) 0.0227(10) Uani 1 1 d . . . . .
N2 N 0.2548(4) 0.7873(3) 0.1281(3) 0.0259(10) Uani 1 1 d . . . . .
N3 N 0.3518(4) 0.6745(3) 0.1816(2) 0.0209(9) Uani 1 1 d . . . . .
N4 N 0.4722(4) 0.6933(3) 0.2486(2) 0.0199(9) Uani 1 1 d . . . . .
N5 N 0.5028(5) 0.8271(3) 0.2624(3) 0.0363(13) Uani 1 1 d . . . . .
N6 N 0.5770(4) 0.7857(3) 0.2993(3) 0.0258(10) Uani 1 1 d . . . . .
N7 N 0.4372(4) 0.6090(3) 0.0657(3) 0.0239(10) Uani 1 1 d . . . . .
N8 N 0.1488(4) 0.5683(3) 0.2081(2) 0.0222(9) Uani 1 1 d . . . . .
N9 N 0.7099(4) 0.6523(3) 0.2236(2) 0.0222(9) Uani 1 1 d . . . . .
N10 N 0.4633(4) 0.6169(3) 0.3923(2) 0.0212(9) Uani 1 1 d . . . . .
C1 C 0.1619(4) 0.6073(3) 0.0265(3) 0.0223(11) Uani 1 1 d . . . . .
C2 C 0.1396(4) 0.6957(4) 0.0156(3) 0.0237(11) Uani 1 1 d . . . . .
C3 C 0.0779(4) 0.7340(4) -0.0324(3) 0.0250(12) Uani 1 1 d . . . . .
H3 H 0.0639 0.7928 -0.0388 0.030 Uiso 1 1 calc R . . . .
C4 C 0.0364(5) 0.6913(4) -0.0708(3) 0.0243(11) Uani 1 1 d . . . . .
C5 C 0.0610(4) 0.6044(4) -0.0602(3) 0.0234(11) Uani 1 1 d . . . . .
H5 H 0.0350 0.5721 -0.0853 0.028 Uiso 1 1 calc R . . . .
C6 C 0.1215(4) 0.5653(4) -0.0143(3) 0.0243(12) Uani 1 1 d . . . . .
H6 H 0.1370 0.5069 -0.0098 0.029 Uiso 1 1 calc R . . . .
C7 C -0.0346(5) 0.7378(4) -0.1192(3) 0.0298(13) Uani 1 1 d . . . . .
C8 C -0.1372(6) 0.7737(5) -0.0790(4) 0.0407(17) Uani 1 1 d . . . . .
H8A H -0.1802 0.7274 -0.0445 0.061 Uiso 1 1 calc GR . . . .
H8B H -0.1845 0.8025 -0.1091 0.061 Uiso 1 1 calc GR . . . .
H8C H -0.1127 0.8140 -0.0578 0.061 Uiso 1 1 calc GR . . . .
C9 C 0.0346(6) 0.8101(4) -0.1715(4) 0.0412(17) Uani 1 1 d . . . . .
H9A H 0.0564 0.8504 -0.1493 0.062 Uiso 1 1 calc GR . . . .
H9B H -0.0101 0.8390 -0.2031 0.062 Uiso 1 1 calc GR . . . .
H9C H 0.1021 0.7874 -0.1957 0.062 Uiso 1 1 calc GR . . . .
C10 C -0.0748(5) 0.6792(4) -0.1552(3) 0.0332(14) Uani 1 1 d . . . . .
H10A H -0.0101 0.6598 -0.1842 0.050 Uiso 1 1 calc GR . . . .
H10B H -0.1254 0.7100 -0.1823 0.050 Uiso 1 1 calc GR . . . .
H10C H -0.1147 0.6303 -0.1221 0.050 Uiso 1 1 calc GR . . . .
C11 C 0.1710(5) 0.7521(4) 0.0507(3) 0.0251(12) Uani 1 1 d . . . . .
H11 H 0.1472 0.8091 0.0404 0.030 Uiso 1 1 calc R . . . .
C12 C 0.2139(6) 0.8742(4) 0.1131(4) 0.0351(15) Uani 1 1 d . . . . .
H12A H 0.2252 0.9022 0.1469 0.053 Uiso 1 1 calc GR . . . .
H12B H 0.1339 0.8730 0.1137 0.053 Uiso 1 1 calc GR . . . .
H12C H 0.2554 0.9054 0.0688 0.053 Uiso 1 1 calc GR . . . .
C13 C 0.3262(5) 0.7594(3) 0.1688(3) 0.0233(11) Uani 1 1 d . . . . .
C14 C 0.3727(5) 0.8119(4) 0.1974(3) 0.0295(13) Uani 1 1 d . . . . .
H14 H 0.3531 0.8698 0.1907 0.035 Uiso 1 1 calc R . . . .
C15 C 0.4484(5) 0.7786(3) 0.2362(3) 0.0258(12) Uani 1 1 d . . . . .
C16 C 0.4231(4) 0.6469(3) 0.2202(3) 0.0203(11) Uani 1 1 d . . . . .
H16 H 0.4404 0.5885 0.2283 0.024 Uiso 1 1 calc R . . . .
C17 C 0.4654(14) 0.9137(10) 0.2676(8) 0.040(3) Uiso 0.5 1 d . . . A 1
H17A H 0.4533 0.9460 0.2253 0.059 Uiso 0.5 1 d R . . A 1
H17B H 0.5221 0.9412 0.2798 0.059 Uiso 0.5 1 d R . . A 1
H17C H 0.3969 0.9096 0.3012 0.059 Uiso 0.5 1 d R . . A 1
C17A C 0.5036(12) 0.9218(8) 0.2421(7) 0.029(3) Uiso 0.5 1 d . . . A 2
H17D H 0.4686 0.9406 0.2049 0.044 Uiso 0.5 1 d R . . A 2
H17E H 0.4631 0.9429 0.2790 0.044 Uiso 0.5 1 d R . . A 2
H17F H 0.5795 0.9427 0.2292 0.044 Uiso 0.5 1 d R . . A 2
C18 C 0.6301(5) 0.8266(4) 0.3281(3) 0.0289(13) Uani 1 1 d . . . . .
H18 H 0.6182 0.8856 0.3221 0.035 Uiso 1 1 calc R . . . .
C19 C 0.7057(5) 0.7874(4) 0.3685(3) 0.0276(12) Uani 1 1 d . . . . .
C20 C 0.7362(5) 0.7004(4) 0.3832(3) 0.0240(11) Uani 1 1 d . . . . .
C21 C 0.8124(6) 0.6779(4) 0.4243(3) 0.0334(14) Uani 1 1 d . . . . .
H21 H 0.8371 0.6212 0.4352 0.040 Uiso 1 1 calc R . . . .
C22 C 0.8513(5) 0.7373(4) 0.4488(3) 0.0318(13) Uani 1 1 d . U . . .
H22 H 0.9019 0.7187 0.4771 0.038 Uiso 1 1 calc R . . . .
C23 C 0.8249(7) 0.8208(5) 0.4367(4) 0.0417(17) Uani 1 1 d . . . . .
C24 C 0.7508(6) 0.8444(4) 0.3960(3) 0.0354(15) Uani 1 1 d . . . . .
H24 H 0.7289 0.9018 0.3859 0.042 Uiso 1 1 calc R . . . .
C25 C 0.8700(8) 0.8863(5) 0.4657(4) 0.049(2) Uani 1 1 d . . . . .
C26 C 0.9327(12) 0.9524(9) 0.4090(7) 0.046(3) Uiso 0.6 1 d . . . B 1
H26A H 0.9909 0.9260 0.3808 0.069 Uiso 0.6 1 calc GR . . B 1
H26B H 0.9676 0.9922 0.4263 0.069 Uiso 0.6 1 calc GR . . B 1
H26C H 0.8811 0.9828 0.3825 0.069 Uiso 0.6 1 calc GR . . B 1
C26A C 0.839(3) 0.977(2) 0.4377(18) 0.101(10) Uiso 0.4 1 d . . . B 2
H26D H 0.8598 1.0136 0.4636 0.151 Uiso 0.4 1 calc GR . . B 2
H26E H 0.7579 0.9806 0.4409 0.151 Uiso 0.4 1 calc GR . . B 2
H26F H 0.8788 0.9969 0.3908 0.151 Uiso 0.4 1 calc GR . . B 2
C27 C 0.9471(12) 0.8434(9) 0.5114(7) 0.048(3) Uiso 0.6 1 d . . . B 1
H27A H 1.0121 0.8205 0.4852 0.072 Uiso 0.6 1 calc GR . . B 1
H27B H 0.9059 0.7974 0.5471 0.072 Uiso 0.6 1 calc GR . . B 1
H27C H 0.9726 0.8850 0.5311 0.072 Uiso 0.6 1 calc GR . . B 1
C27A C 0.998(2) 0.890(2) 0.4422(16) 0.082(8) Uiso 0.4 1 d . . . B 2
H27D H 1.0187 0.9102 0.3933 0.123 Uiso 0.4 1 calc GR . . B 2
H27E H 1.0278 0.8333 0.4559 0.123 Uiso 0.4 1 calc GR . . B 2
H27F H 1.0285 0.9288 0.4622 0.123 Uiso 0.4 1 calc GR . . B 2
C28 C 0.7701(13) 0.9218(10) 0.5079(8) 0.057(4) Uiso 0.6 1 d . . . B 1
H28A H 0.7970 0.9620 0.5284 0.086 Uiso 0.6 1 calc GR . . B 1
H28B H 0.7287 0.8754 0.5431 0.086 Uiso 0.6 1 calc GR . . B 1
H28C H 0.7206 0.9507 0.4794 0.086 Uiso 0.6 1 calc GR . . B 1
C28A C 0.847(3) 0.8604(19) 0.5388(14) 0.081(8) Uiso 0.4 1 d . . . B 2
H28D H 0.8820 0.8056 0.5529 0.121 Uiso 0.4 1 calc GR . . B 2
H28E H 0.7664 0.8555 0.5572 0.121 Uiso 0.4 1 calc GR . . B 2
H28F H 0.8790 0.9029 0.5551 0.121 Uiso 0.4 1 calc GR . . B 2
C29 C 0.4779(5) 0.6723(4) 0.0122(3) 0.0282(13) Uani 1 1 d . . . . .
H29 H 0.4356 0.7224 0.0041 0.034 Uiso 1 1 calc R . . . .
C30 C 0.5789(5) 0.6674(4) -0.0317(3) 0.0350(14) Uani 1 1 d . . . . .
H30 H 0.6067 0.7133 -0.0691 0.042 Uiso 1 1 calc R . . . .
C31 C 0.6388(5) 0.5928(4) -0.0194(4) 0.0348(15) Uani 1 1 d . . . . .
H31 H 0.7075 0.5866 -0.0494 0.042 Uiso 1 1 calc R . . . .
C32 C 0.5988(5) 0.5291(4) 0.0354(4) 0.0330(14) Uani 1 1 d . . . . .
H32 H 0.6410 0.4790 0.0439 0.040 Uiso 1 1 calc R . . . .
C33 C 0.4975(4) 0.5354(4) 0.0795(3) 0.0249(12) Uani 1 1 d . . . . .
C34 C 0.4417(5) 0.4717(3) 0.1395(3) 0.0245(12) Uani 1 1 d . . . . .
C35 C 0.3354(5) 0.4963(3) 0.1697(3) 0.0209(11) Uani 1 1 d . . . . .
C36 C 0.2635(5) 0.4460(4) 0.2259(3) 0.0247(11) Uani 1 1 d . . . . .
C37 C 0.3032(6) 0.3666(4) 0.2556(3) 0.0350(14) Uani 1 1 d . . . . .
C38 C 0.4096(6) 0.3434(4) 0.2264(4) 0.0398(16) Uani 1 1 d . . . . .
H38 H 0.4360 0.2900 0.2469 0.048 Uiso 1 1 calc R . . . .
C39 C 0.4806(5) 0.3925(4) 0.1694(4) 0.0321(14) Uani 1 1 d . . . . .
C40 C 0.5938(6) 0.3570(5) 0.1443(4) 0.0462(19) Uani 1 1 d . . . . .
H40A H 0.5953 0.3431 0.1019 0.069 Uiso 1 1 calc GR . . . .
H40B H 0.6069 0.3058 0.1774 0.069 Uiso 1 1 calc GR . . . .
H40C H 0.6526 0.3993 0.1374 0.069 Uiso 1 1 calc GR . . . .
C41 C 0.2384(8) 0.3074(5) 0.3195(4) 0.057(2) Uani 1 1 d . . . . .
H41A H 0.2236 0.3363 0.3558 0.085 Uiso 1 1 calc GR . . . .
H41B H 0.2826 0.2568 0.3315 0.085 Uiso 1 1 calc GR . . . .
H41C H 0.1672 0.2909 0.3125 0.085 Uiso 1 1 calc GR . . . .
C42 C 0.1557(5) 0.4867(4) 0.2454(3) 0.0241(11) Uani 1 1 d . . . . .
C43 C 0.0650(6) 0.4527(5) 0.2974(3) 0.0359(15) Uani 1 1 d . . . . .
H43 H 0.0679 0.3963 0.3234 0.043 Uiso 1 1 calc R . . . .
C44 C -0.0298(5) 0.5003(5) 0.3116(3) 0.0382(16) Uani 1 1 d . . . . .
H44 H -0.0921 0.4762 0.3465 0.046 Uiso 1 1 calc R . . . .
C45 C -0.0330(5) 0.5822(5) 0.2752(3) 0.0358(15) Uani 1 1 d . . . . .
H45 H -0.0959 0.6164 0.2858 0.043 Uiso 1 1 calc R . . . .
C46 C 0.0566(5) 0.6143(4) 0.2229(3) 0.0274(12) Uani 1 1 d . . . . .
H46 H 0.0533 0.6704 0.1965 0.033 Uiso 1 1 calc R . . . .
C47 C 0.7623(5) 0.7196(4) 0.1782(3) 0.0280(12) Uani 1 1 d . . . . .
H47 H 0.7466 0.7743 0.1855 0.034 Uiso 1 1 calc R . . . .
C48 C 0.8393(5) 0.7118(4) 0.1206(3) 0.0357(15) Uani 1 1 d . . . . .
H48 H 0.8752 0.7606 0.0889 0.043 Uiso 1 1 calc R . . . .
C49 C 0.8624(5) 0.6328(4) 0.1105(3) 0.0356(15) Uani 1 1 d . . . . .
H49 H 0.9143 0.6261 0.0713 0.043 Uiso 1 1 calc R . . . .
C50 C 0.8094(5) 0.5629(4) 0.1579(3) 0.0263(12) Uani 1 1 d . . . . .
H50 H 0.8245 0.5080 0.1508 0.032 Uiso 1 1 calc R . . . .
C51 C 0.7348(4) 0.5719(3) 0.2155(3) 0.0201(10) Uani 1 1 d . . . . .
C52 C 0.6715(4) 0.5035(3) 0.2695(3) 0.0194(10) Uani 1 1 d . . . . .
C53 C 0.5883(4) 0.5350(3) 0.3145(3) 0.0174(10) Uani 1 1 d . . . . .
C54 C 0.5157(4) 0.4825(4) 0.3697(3) 0.0211(11) Uani 1 1 d . . . . .
C55 C 0.5206(5) 0.3947(4) 0.3768(3) 0.0249(12) Uani 1 1 d . . . . .
C56 C 0.6072(5) 0.3644(3) 0.3338(3) 0.0283(13) Uani 1 1 d . . . . .
H56 H 0.6134 0.3048 0.3405 0.034 Uiso 1 1 calc R . . . .
C57 C 0.6861(5) 0.4156(4) 0.2811(3) 0.0247(11) Uani 1 1 d . . . . .
C58 C 0.7836(5) 0.3734(4) 0.2456(3) 0.0304(13) Uani 1 1 d . . . . .
H58A H 0.7786 0.3803 0.1991 0.046 Uiso 1 1 calc GR . . . .
H58B H 0.7821 0.3130 0.2681 0.046 Uiso 1 1 calc GR . . . .
H58C H 0.8536 0.3993 0.2463 0.046 Uiso 1 1 calc GR . . . .
C59 C 0.4397(6) 0.3303(4) 0.4287(4) 0.0374(15) Uani 1 1 d . . . . .
H59A H 0.4533 0.3260 0.4731 0.056 Uiso 1 1 calc GR . . . .
H59B H 0.4510 0.2750 0.4184 0.056 Uiso 1 1 calc GR . . . .
H59C H 0.3626 0.3482 0.4282 0.056 Uiso 1 1 calc GR . . . .
C60 C 0.4475(4) 0.5311(4) 0.4146(3) 0.0216(11) Uani 1 1 d . . . . .
C61 C 0.3752(5) 0.4978(4) 0.4761(3) 0.0273(12) Uani 1 1 d . . . . .
H61 H 0.3635 0.4383 0.4918 0.033 Uiso 1 1 calc R . . . .
C62 C 0.3200(5) 0.5503(5) 0.5147(3) 0.0338(14) Uani 1 1 d . . . . .
H62 H 0.2737 0.5271 0.5578 0.041 Uiso 1 1 calc R . . . .
C63 C 0.3334(5) 0.6372(5) 0.4895(3) 0.0365(15) Uani 1 1 d . . . . .
H63 H 0.2928 0.6747 0.5138 0.044 Uiso 1 1 calc R . . . .
C64 C 0.4064(5) 0.6679(4) 0.4289(3) 0.0297(13) Uani 1 1 d . . . . .
H64 H 0.4172 0.7274 0.4121 0.036 Uiso 1 1 calc R . . . .
P1 P 1.0000 1.0000 0.0000 0.0319(5) Uani 1 2 d S T P . .
F1 F 1.0545(5) 1.0254(3) 0.0537(3) 0.0617(14) Uani 1 1 d . . . . .
F2 F 0.8860(4) 1.0425(3) 0.0277(3) 0.0563(13) Uani 1 1 d . . . . .
F3 F 0.9600(4) 0.9115(3) 0.0521(2) 0.0516(11) Uani 1 1 d . . . . .
P2 P 0.5972(2) 1.10286(12) 0.31922(11) 0.0517(5) Uani 1 1 d D . . . .
F4 F 0.6870(9) 1.1768(6) 0.2809(6) 0.068(3) Uiso 0.5 1 d D . . C 1
F4A F 0.6447(9) 1.1859(5) 0.2626(4) 0.056(3) Uiso 0.5 1 d D . . C 2
F5 F 0.5135(6) 1.1591(4) 0.3578(4) 0.098(2) Uani 1 1 d . . . . .
F6 F 0.6619(13) 1.0655(11) 0.3769(6) 0.113(5) Uiso 0.5 1 d D . . C 1
F6A F 0.6849(11) 1.1222(11) 0.3584(8) 0.105(5) Uiso 0.5 1 d D . . C 2
F7 F 0.6798(5) 1.0433(3) 0.2808(3) 0.0733(16) Uani 1 1 d . . . . .
F8 F 0.5353(14) 1.1341(12) 0.2591(6) 0.108(6) Uiso 0.5 1 d D . . C 1
F8A F 0.5080(10) 1.0933(10) 0.2773(7) 0.087(4) Uiso 0.5 1 d D . . C 2
F9 F 0.5070(9) 1.0279(6) 0.3525(6) 0.080(4) Uiso 0.5 1 d D . . C 1
F9A F 0.5570(12) 1.0179(6) 0.3755(5) 0.084(4) Uiso 0.5 1 d D . . C 2
O1S O 0.0140(17) 0.5387(12) 0.5107(10) 0.112(6) Uiso 0.5 1 d . . . D -1
H1S H 0.0607 0.5329 0.4776 0.167 Uiso 0.5 1 d R . . D -1
C10S C 0.0476(14) 0.6117(11) 0.5280(9) 0.050(4) Uiso 0.5 1 d . . . D -1
H10D H -0.0100 0.6191 0.5653 0.075 Uiso 0.5 1 d R . . D -1
H10E H 0.1175 0.6008 0.5414 0.075 Uiso 0.5 1 d R . . D -1
H10F H 0.0549 0.6621 0.4921 0.075 Uiso 0.5 1 d R . . D -1
N1S N 0.3025(13) 0.8738(11) 0.4153(8) 0.067(4) Uiso 0.5 1 d D . . . .
C2S C 0.3579(11) 0.8776(9) 0.4480(7) 0.038(3) Uiso 0.5 1 d D . . . .
C3S C 0.4387(13) 0.8842(11) 0.4848(8) 0.054(4) Uiso 0.5 1 d D . . . .
H3SA H 0.4287 0.8428 0.5269 0.081 Uiso 0.5 1 d R . . . .
H3SB H 0.5092 0.8757 0.4564 0.081 Uiso 0.5 1 d R . . . .
H3SC H 0.4377 0.9399 0.4920 0.081 Uiso 0.5 1 d R . . . .
N2S N 0.2154(8) 0.6035(6) 0.3478(5) 0.080(3) Uani 1 1 d D U . . .
C4S C 0.1835(9) 0.6672(6) 0.3480(6) 0.072(3) Uani 1 1 d D U . . .
C5S C 0.1382(13) 0.7482(8) 0.3503(8) 0.117(5) Uani 1 1 d D U . . .
H5SA H 0.1492 0.7624 0.3897 0.176 Uiso 1 1 d R . . . .
H5SB H 0.0595 0.7477 0.3516 0.176 Uiso 1 1 d R . . . .
H5SC H 0.1759 0.7895 0.3112 0.176 Uiso 1 1 d R . . . .
N3S N 0.9623(8) 0.8003(5) 0.2355(5) 0.082(3) Uani 1 1 d D . . . .
C6S C 0.9436(8) 0.8679(5) 0.2289(5) 0.058(2) Uani 1 1 d D . . . .
C7S C 0.9187(9) 0.9556(5) 0.2184(6) 0.075(3) Uani 1 1 d D . . . .
H7SA H 0.8389 0.9623 0.2271 0.112 Uiso 1 1 d R . . . .
H7SB H 0.9487 0.9790 0.2480 0.112 Uiso 1 1 d R . . . .
H7SC H 0.9514 0.9845 0.1729 0.112 Uiso 1 1 d R . . . .
N4S N 0.5772(17) 0.7835(11) 0.0839(9) 0.091(6) Uiso 0.5 1 d D . . . .
C8S C 0.6110(15) 0.8374(10) 0.0419(8) 0.059(4) Uiso 0.5 1 d D . . E 1
C9S C 0.6694(12) 0.9115(8) -0.0013(7) 0.038(3) Uiso 0.5 1 d D . . E 1
H9SA H 0.6236 0.9600 0.0022 0.058 Uiso 0.5 1 d R . . E 1
H9SB H 0.7382 0.9180 0.0113 0.058 Uiso 0.5 1 d R . . E 1
H9SC H 0.6856 0.9063 -0.0466 0.058 Uiso 0.5 1 d R . . E 1


_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 2.026(4) . ?
Ir1 N1 2.079(5) . ?
Ir1 N3 2.027(5) . ?
Ir1 N7 2.051(5) . ?
Ir1 N8 2.045(5) . ?
Ir1 C35 1.952(5) . ?
Ir2 O2 2.029(4) . ?
Ir2 N4 2.029(5) . ?
Ir2 N6 2.079(5) . ?
Ir2 N9 2.055(5) . ?
Ir2 N10 2.053(5) . ?
Ir2 C53 1.947(5) . ?
O1 C1 1.325(7) . ?
O2 C20 1.327(7) . ?
N1 N2 1.387(7) . ?
N1 C11 1.285(8) . ?
N2 C12 1.467(7) . ?
N2 C13 1.354(8) . ?
N3 C13 1.381(7) . ?
N3 C16 1.324(7) . ?
N4 C15 1.383(7) . ?
N4 C16 1.319(7) . ?
N5 N6 1.381(7) . ?
N5 C15 1.351(7) . ?
N5 C17 1.492(16) . ?
N5 C17A 1.497(14) . ?
N6 C18 1.294(7) . ?
N7 C29 1.339(8) . ?
N7 C33 1.387(7) . ?
N8 C42 1.376(7) . ?
N8 C46 1.351(7) . ?
N9 C47 1.336(7) . ?
N9 C51 1.379(7) . ?
N10 C60 1.367(7) . ?
N10 C64 1.347(7) . ?
C1 C2 1.428(7) . ?
C1 C6 1.414(8) . ?
C2 C3 1.412(8) . ?
C2 C11 1.439(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(8) . ?
C4 C5 1.411(8) . ?
C4 C7 1.532(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.371(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.532(8) . ?
C7 C9 1.527(9) . ?
C7 C10 1.528(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.377(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(9) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9601 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17A H17D 0.9598 . ?
C17A H17E 0.9601 . ?
C17A H17F 0.9601 . ?
C18 H18 0.9500 . ?
C18 C19 1.429(9) . ?
C19 C20 1.428(8) . ?
C19 C24 1.410(8) . ?
C20 C21 1.399(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.361(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.361(10) . ?
C23 C24 1.374(10) . ?
C23 C25 1.541(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.478(15) . ?
C25 C26A 1.52(3) . ?
C25 C27 1.532(16) . ?
C25 C27A 1.53(3) . ?
C25 C28 1.528(17) . ?
C25 C28A 1.46(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.380(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.358(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(8) . ?
C33 C34 1.469(9) . ?
C34 C35 1.404(8) . ?
C34 C39 1.404(8) . ?
C35 C36 1.398(8) . ?
C36 C37 1.410(8) . ?
C36 C42 1.473(8) . ?
C37 C38 1.391(10) . ?
C37 C41 1.519(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.394(10) . ?
C39 C40 1.515(9) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.392(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.388(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.368(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.380(9) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.391(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.369(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.385(9) . ?
C50 H50 0.9500 . ?
C50 C51 1.384(8) . ?
C51 C52 1.475(7) . ?
C52 C53 1.404(7) . ?
C52 C57 1.405(8) . ?
C53 C54 1.404(7) . ?
C54 C55 1.405(8) . ?
C54 C60 1.482(7) . ?
C55 C56 1.393(8) . ?
C55 C59 1.516(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.406(8) . ?
C57 C58 1.499(8) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.389(8) . ?
C61 H61 0.9500 . ?
C61 C62 1.384(9) . ?
C62 H62 0.9500 . ?
C62 C63 1.387(10) . ?
C63 H63 0.9500 . ?
C63 C64 1.373(9) . ?
C64 H64 0.9500 . ?
P1 F1 1.593(5) 2_775 ?
P1 F1 1.593(5) . ?
P1 F2 1.589(4) 2_775 ?
P1 F2 1.589(4) . ?
P1 F3 1.597(4) . ?
P1 F3 1.597(4) 2_775 ?
P2 F4 1.592(5) . ?
P2 F4A 1.593(5) . ?
P2 F5 1.576(6) . ?
P2 F6 1.591(5) . ?
P2 F6A 1.590(5) . ?
P2 F7 1.605(6) . ?
P2 F8 1.597(5) . ?
P2 F8A 1.597(5) . ?
P2 F9 1.593(5) . ?
P2 F9A 1.593(5) . ?
O1S H1S 0.8202 . ?
O1S C10S 1.44(2) . ?
C10S H10D 0.9602 . ?
C10S H10E 0.9600 . ?
C10S H10F 0.9601 . ?
N1S C2S 1.092(8) . ?
C2S C3S 1.420(9) . ?
C3S H3SA 0.9601 . ?
C3S H3SB 0.9599 . ?
C3S H3SC 0.9599 . ?
N2S C4S 1.095(8) . ?
C4S C5S 1.422(9) . ?
C5S H5SA 0.9598 . ?
C5S H5SB 0.9600 . ?
C5S H5SC 0.9601 . ?
N3S C6S 1.098(8) . ?
C6S C7S 1.424(9) . ?
C7S H7SA 0.9598 . ?
C7S H7SB 0.9600 . ?
C7S H7SC 0.9600 . ?
N4S C8S 1.096(8) . ?
C8S C9S 1.423(9) . ?
C9S H9SA 0.9601 . ?
C9S H9SB 0.9601 . ?
C9S H9SC 0.9600 . ?

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
O1 Ir1 N1 93.31(17) . . ?
O1 Ir1 N3 171.58(17) . . ?
O1 Ir1 N7 89.55(18) . . ?
O1 Ir1 N8 89.76(17) . . ?
N3 Ir1 N1 78.51(19) . . ?
N3 Ir1 N7 90.17(18) . . ?
N3 Ir1 N8 93.25(18) . . ?
N7 Ir1 N1 101.68(19) . . ?
N8 Ir1 N1 97.45(19) . . ?
N8 Ir1 N7 160.87(19) . . ?
C35 Ir1 O1 90.10(19) . . ?
C35 Ir1 N1 176.0(2) . . ?
C35 Ir1 N3 98.1(2) . . ?
C35 Ir1 N7 80.4(2) . . ?
C35 Ir1 N8 80.5(2) . . ?
O2 Ir2 N6 93.17(18) . . ?
O2 Ir2 N9 89.62(18) . . ?
O2 Ir2 N10 88.76(17) . . ?
N4 Ir2 O2 171.44(17) . . ?
N4 Ir2 N6 78.31(19) . . ?
N4 Ir2 N9 91.27(19) . . ?
N4 Ir2 N10 93.22(18) . . ?
N9 Ir2 N6 101.53(19) . . ?
N10 Ir2 N6 98.04(19) . . ?
N10 Ir2 N9 160.42(18) . . ?
C53 Ir2 O2 87.39(19) . . ?
C53 Ir2 N4 101.15(19) . . ?
C53 Ir2 N6 178.2(2) . . ?
C53 Ir2 N9 80.2(2) . . ?
C53 Ir2 N10 80.2(2) . . ?
C1 O1 Ir1 122.0(3) . . ?
C20 O2 Ir2 122.2(4) . . ?
N2 N1 Ir1 113.1(4) . . ?
C11 N1 Ir1 125.8(4) . . ?
C11 N1 N2 121.0(5) . . ?
N1 N2 C12 120.1(5) . . ?
C13 N2 N1 115.6(4) . . ?
C13 N2 C12 124.1(5) . . ?
C13 N3 Ir1 114.4(4) . . ?
C16 N3 Ir1 127.4(4) . . ?
C16 N3 C13 117.9(5) . . ?
C15 N4 Ir2 114.6(4) . . ?
C16 N4 Ir2 128.1(4) . . ?
C16 N4 C15 117.2(5) . . ?
N6 N5 C17 119.5(7) . . ?
N6 N5 C17A 119.6(7) . . ?
C15 N5 N6 116.1(5) . . ?
C15 N5 C17 122.5(8) . . ?
C15 N5 C17A 123.1(7) . . ?
N5 N6 Ir2 113.6(3) . . ?
C18 N6 Ir2 126.0(5) . . ?
C18 N6 N5 120.3(5) . . ?
C29 N7 Ir1 125.0(4) . . ?
C29 N7 C33 120.2(5) . . ?
C33 N7 Ir1 114.7(4) . . ?
C42 N8 Ir1 114.5(4) . . ?
C46 N8 Ir1 125.2(4) . . ?
C46 N8 C42 120.3(5) . . ?
C47 N9 Ir2 125.4(4) . . ?
C47 N9 C51 120.1(5) . . ?
C51 N9 Ir2 114.4(4) . . ?
C60 N10 Ir2 114.9(3) . . ?
C64 N10 Ir2 125.0(4) . . ?
C64 N10 C60 120.0(5) . . ?
O1 C1 C2 128.3(5) . . ?
O1 C1 C6 116.0(5) . . ?
C6 C1 C2 115.6(5) . . ?
C1 C2 C11 126.4(6) . . ?
C3 C2 C1 119.3(5) . . ?
C3 C2 C11 114.3(5) . . ?
C2 C3 H3 117.9 . . ?
C4 C3 C2 124.3(5) . . ?
C4 C3 H3 117.9 . . ?
C3 C4 C5 115.6(5) . . ?
C3 C4 C7 120.2(5) . . ?
C5 C4 C7 124.1(5) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.6(5) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 H6 118.2 . . ?
C5 C6 C1 123.5(5) . . ?
C5 C6 H6 118.2 . . ?
C8 C7 C4 108.5(5) . . ?
C9 C7 C4 109.5(5) . . ?
C9 C7 C8 109.6(6) . . ?
C9 C7 C10 108.6(6) . . ?
C10 C7 C4 112.1(5) . . ?
C10 C7 C8 108.6(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C2 123.9(5) . . ?
N1 C11 H11 118.0 . . ?
C2 C11 H11 118.0 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 N3 117.4(5) . . ?
N2 C13 C14 122.8(5) . . ?
C14 C13 N3 119.8(5) . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.9(5) . . ?
C15 C14 H14 120.6 . . ?
N4 C15 C14 120.3(5) . . ?
N5 C15 N4 117.4(5) . . ?
N5 C15 C14 122.3(5) . . ?
N3 C16 H16 117.1 . . ?
N4 C16 N3 125.8(5) . . ?
N4 C16 H16 117.1 . . ?
N5 C17 H17A 109.5 . . ?
N5 C17 H17B 109.5 . . ?
N5 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C17A H17D 109.5 . . ?
N5 C17A H17E 109.5 . . ?
N5 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
N6 C18 H18 118.3 . . ?
N6 C18 C19 123.3(6) . . ?
C19 C18 H18 118.3 . . ?
C20 C19 C18 127.3(5) . . ?
C24 C19 C18 112.9(6) . . ?
C24 C19 C20 119.8(6) . . ?
O2 C20 C19 127.9(5) . . ?
O2 C20 C21 116.0(5) . . ?
C21 C20 C19 116.1(5) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(6) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 116.8 . . ?
C21 C22 C23 126.5(6) . . ?
C23 C22 H22 116.8 . . ?
C22 C23 C24 114.5(6) . . ?
C22 C23 C25 125.1(7) . . ?
C24 C23 C25 120.4(7) . . ?
C19 C24 H24 118.4 . . ?
C23 C24 C19 123.2(7) . . ?
C23 C24 H24 118.4 . . ?
C26 C25 C23 108.0(8) . . ?
C26 C25 C27 110.2(9) . . ?
C26 C25 C28 112.4(10) . . ?
C26A C25 C23 114.6(15) . . ?
C26A C25 C27A 102.0(19) . . ?
C27 C25 C23 110.1(8) . . ?
C27A C25 C23 108.1(13) . . ?
C28 C25 C23 108.0(9) . . ?
C28 C25 C27 108.1(9) . . ?
C28A C25 C23 111.9(13) . . ?
C28A C25 C26A 113.8(19) . . ?
C28A C25 C27A 105.3(18) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26A H26D 109.5 . . ?
C25 C26A H26E 109.5 . . ?
C25 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C27A H27D 109.5 . . ?
C25 C27A H27E 109.5 . . ?
C25 C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C28A H28D 109.5 . . ?
C25 C28A H28E 109.5 . . ?
C25 C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
N7 C29 H29 118.7 . . ?
N7 C29 C30 122.5(6) . . ?
C30 C29 H29 118.7 . . ?
C29 C30 H30 121.1 . . ?
C29 C30 C31 117.8(6) . . ?
C31 C30 H30 121.1 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 119.9(6) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.6(6) . . ?
C33 C32 H32 119.2 . . ?
N7 C33 C32 118.0(6) . . ?
N7 C33 C34 113.9(5) . . ?
C32 C33 C34 128.1(5) . . ?
C35 C34 C33 113.1(5) . . ?
C39 C34 C33 129.0(6) . . ?
C39 C34 C35 117.8(6) . . ?
C34 C35 Ir1 117.8(4) . . ?
C36 C35 Ir1 117.7(4) . . ?
C36 C35 C34 124.5(5) . . ?
C35 C36 C37 117.2(6) . . ?
C35 C36 C42 112.9(5) . . ?
C37 C36 C42 130.0(6) . . ?
C36 C37 C41 123.5(7) . . ?
C38 C37 C36 118.0(6) . . ?
C38 C37 C41 118.5(6) . . ?
C37 C38 H38 117.5 . . ?
C37 C38 C39 125.0(6) . . ?
C39 C38 H38 117.5 . . ?
C34 C39 C40 124.7(7) . . ?
C38 C39 C34 117.4(6) . . ?
C38 C39 C40 117.9(6) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N8 C42 C36 114.3(5) . . ?
N8 C42 C43 118.5(6) . . ?
C43 C42 C36 127.3(6) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.7(6) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.7(6) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 120.6 . . ?
C44 C45 C46 118.8(6) . . ?
C46 C45 H45 120.6 . . ?
N8 C46 C45 122.0(6) . . ?
N8 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
N9 C47 H47 119.0 . . ?
N9 C47 C48 121.9(6) . . ?
C48 C47 H47 119.0 . . ?
C47 C48 H48 120.5 . . ?
C49 C48 C47 118.9(6) . . ?
C49 C48 H48 120.5 . . ?
C48 C49 H49 120.4 . . ?
C48 C49 C50 119.3(6) . . ?
C50 C49 H49 120.4 . . ?
C49 C50 H50 119.6 . . ?
C51 C50 C49 120.8(6) . . ?
C51 C50 H50 119.6 . . ?
N9 C51 C50 118.9(5) . . ?
N9 C51 C52 114.5(5) . . ?
C50 C51 C52 126.6(5) . . ?
C53 C52 C51 112.1(5) . . ?
C53 C52 C57 118.9(5) . . ?
C57 C52 C51 129.0(5) . . ?
C52 C53 Ir2 118.3(4) . . ?
C54 C53 Ir2 118.2(4) . . ?
C54 C53 C52 123.1(5) . . ?
C53 C54 C55 118.2(5) . . ?
C53 C54 C60 112.2(5) . . ?
C55 C54 C60 129.6(5) . . ?
C54 C55 C59 124.8(5) . . ?
C56 C55 C54 117.6(5) . . ?
C56 C55 C59 117.6(5) . . ?
C55 C56 H56 117.6 . . ?
C55 C56 C57 124.8(5) . . ?
C57 C56 H56 117.6 . . ?
C52 C57 C56 116.7(5) . . ?
C52 C57 C58 124.9(5) . . ?
C56 C57 C58 118.1(5) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N10 C60 C54 114.3(5) . . ?
N10 C60 C61 119.1(5) . . ?
C61 C60 C54 126.5(5) . . ?
C60 C61 H61 119.6 . . ?
C62 C61 C60 120.8(6) . . ?
C62 C61 H61 119.6 . . ?
C61 C62 H62 120.5 . . ?
C61 C62 C63 118.9(6) . . ?
C63 C62 H62 120.5 . . ?
C62 C63 H63 120.7 . . ?
C64 C63 C62 118.6(6) . . ?
C64 C63 H63 120.7 . . ?
N10 C64 C63 122.5(6) . . ?
N10 C64 H64 118.8 . . ?
C63 C64 H64 118.8 . . ?
F1 P1 F1 180.0 2_775 . ?
F1 P1 F3 89.6(3) . . ?
F1 P1 F3 89.6(3) 2_775 2_775 ?
F1 P1 F3 90.4(3) . 2_775 ?
F1 P1 F3 90.4(3) 2_775 . ?
F2 P1 F1 89.9(3) . . ?
F2 P1 F1 89.9(3) 2_775 2_775 ?
F2 P1 F1 90.1(3) . 2_775 ?
F2 P1 F1 90.1(3) 2_775 . ?
F2 P1 F2 180.0 . 2_775 ?
F2 P1 F3 90.9(2) . . ?
F2 P1 F3 89.1(2) 2_775 . ?
F2 P1 F3 89.1(2) . 2_775 ?
F2 P1 F3 90.9(2) 2_775 2_775 ?
F3 P1 F3 180.0 2_775 . ?
F4 P2 F7 86.4(5) . . ?
F4 P2 F8 87.3(8) . . ?
F4 P2 F9 175.9(7) . . ?
F4A P2 F7 92.1(5) . . ?
F4A P2 F8A 88.3(7) . . ?
F4A P2 F9A 176.7(7) . . ?
F5 P2 F4 95.3(5) . . ?
F5 P2 F4A 89.4(5) . . ?
F5 P2 F6 96.8(7) . . ?
F5 P2 F6A 86.2(7) . . ?
F5 P2 F7 178.3(4) . . ?
F5 P2 F8 87.4(7) . . ?
F5 P2 F8A 90.6(6) . . ?
F5 P2 F9 87.0(5) . . ?
F5 P2 F9A 93.1(6) . . ?
F6 P2 F4 94.1(8) . . ?
F6 P2 F7 83.3(7) . . ?
F6 P2 F8 175.5(9) . . ?
F6 P2 F9 89.0(8) . . ?
F6A P2 F4A 87.0(8) . . ?
F6A P2 F7 94.7(7) . . ?
F6A P2 F8A 174.3(9) . . ?
F6A P2 F9A 91.0(8) . . ?
F8 P2 F7 92.6(7) . . ?
F8A P2 F7 88.6(6) . . ?
F9 P2 F7 91.3(5) . . ?
F9 P2 F8 89.4(9) . . ?
F9A P2 F7 85.4(5) . . ?
F9A P2 F8A 93.9(8) . . ?
C10S O1S H1S 107.1 . . ?
O1S C10S H10D 105.9 . . ?
O1S C10S H10E 109.4 . . ?
O1S C10S H10F 113.1 . . ?
H10D C10S H10E 109.5 . . ?
H10D C10S H10F 109.5 . . ?
H10E C10S H10F 109.5 . . ?
N1S C2S C3S 174.4(18) . . ?
C2S C3S H3SA 113.7 . . ?
C2S C3S H3SB 104.6 . . ?
C2S C3S H3SC 109.9 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
N2S C4S C5S 177.6(15) . . ?
C4S C5S H5SA 109.4 . . ?
C4S C5S H5SB 109.9 . . ?
C4S C5S H5SC 109.1 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
N3S C6S C7S 178.3(13) . . ?
C6S C7S H7SA 109.4 . . ?
C6S C7S H7SB 109.5 . . ?
C6S C7S H7SC 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
N4S C8S C9S 166(2) . . ?
C8S C9S H9SA 109.4 . . ?
C8S C9S H9SB 109.7 . . ?
C8S C9S H9SC 109.3 . . ?
H9SA C9S H9SB 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 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
N3 C13 N2 N1 -9.9(8) . . . . ?
N4 C15 N5 N6 -0.2(9) . . . . ?
C1 C2 C11 N1 3.6(9) . . . . ?
C2 C11 N1 Ir1 -3.4(8) . . . . ?
C2 C11 N1 N2 -178.7(5) . . . . ?
C3 C2 C11 N1 -178.4(5) . . . . ?
C3 C4 C7 C8 -58.5(7) . . . . ?
C3 C4 C7 C9 61.1(7) . . . . ?
C3 C4 C7 C10 -178.3(5) . . . . ?
C5 C4 C7 C8 119.3(6) . . . . ?
C5 C4 C7 C9 -121.2(6) . . . . ?
C5 C4 C7 C10 -0.6(8) . . . . ?
C11 N1 N2 C12 0.9(8) . . . . ?
C11 N1 N2 C13 -173.5(5) . . . . ?
C12 N2 N1 Ir1 -175.0(4) . . . . ?
C12 N2 C13 N3 176.0(5) . . . . ?
C13 N2 N1 Ir1 10.7(6) . . . . ?
C14 C13 N2 N1 170.3(5) . . . . ?
C14 C13 N2 C12 -3.8(9) . . . . ?
C14 C15 N5 N6 -179.3(6) . . . . ?
C14 C15 N5 C17 16.6(12) . . . . ?
C14 C15 N5 C17A -11.9(12) . . . . ?
C15 N5 N6 Ir2 -0.6(7) . . . . ?
C15 N5 N6 C18 -177.8(6) . . . . ?
C17 N5 N6 Ir2 164.1(8) . . . . ?
C17 N5 N6 C18 -13.1(11) . . . . ?
C17 N5 C15 N4 -164.3(9) . . . . ?
C17A N5 N6 Ir2 -168.4(7) . . . . ?
C17A N5 N6 C18 14.4(10) . . . . ?
C17A N5 C15 N4 167.2(8) . . . . ?
C19 C18 N6 Ir2 1.5(9) . . . . ?
C19 C18 N6 N5 178.3(6) . . . . ?
C20 C19 C18 N6 0.7(10) . . . . ?
C22 C23 C25 C26 119.2(10) . . . . ?
C22 C23 C25 C26A 172.9(17) . . . . ?
C22 C23 C25 C27 -1.2(12) . . . . ?
C22 C23 C25 C27A 60.0(16) . . . . ?
C22 C23 C25 C28 -119.1(10) . . . . ?
C22 C23 C25 C28A -55.5(17) . . . . ?
C24 C19 C18 N6 -178.3(6) . . . . ?
C24 C23 C25 C26 -61.8(11) . . . . ?
C24 C23 C25 C26A -8.1(19) . . . . ?
C24 C23 C25 C27 177.8(8) . . . . ?
C24 C23 C25 C27A -121.0(14) . . . . ?
C24 C23 C25 C28 59.9(11) . . . . ?
C24 C23 C25 C28A 123.5(15) . . . . ?
C32 C33 C34 C35 -175.1(6) . . . . ?
C32 C33 C34 C39 5.4(10) . . . . ?
C35 C34 C33 N7 2.7(7) . . . . ?
C35 C36 C42 N8 -4.4(7) . . . . ?
C35 C36 C42 C43 177.7(6) . . . . ?
C37 C36 C42 N8 174.6(6) . . . . ?
C37 C36 C42 C43 -3.3(11) . . . . ?
C39 C34 C33 N7 -176.8(6) . . . . ?
C50 C51 C52 C53 -169.0(5) . . . . ?
C50 C51 C52 C57 12.6(10) . . . . ?
C53 C52 C51 N9 7.2(7) . . . . ?
C53 C54 C60 N10 3.4(7) . . . . ?
C53 C54 C60 C61 -174.1(5) . . . . ?
C55 C54 C60 N10 -179.9(6) . . . . ?
C55 C54 C60 C61 2.6(10) . . . . ?
C57 C52 C51 N9 -171.2(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.000 620.6 140.1 ?


# start Validation Reply Form
_vrf_PLAT016_Ir2dpyx2L6_16srv324 
;
PROBLEM: No _shelx_fab_file Record in SHELXL20xy CIF ....     Please Supply
RESPONSE: The authors will be happy to provide FAB file on request
;
# end Validation Reply Form
