# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
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data_8HRP2
_database_code_depnum_ccdc_archive 'CCDC 1913548'
_audit_update_record             
;
2019-05-02 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2019-05-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50.04 H35.58 F6 Ir N4 O2 P S2'
_chemical_formula_sum            'C50.04 H35.42 F6 Ir N4 O2 P S2'
_chemical_formula_weight         1126.07
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -5.4392 5.4712 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2924 0.4247 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.0479(9)
_cell_length_b                   10.7246(11)
_cell_length_c                   25.204(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.105(4)
_cell_angle_gamma                90
_cell_volume                     2421.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      53.98
_cell_measurement_theta_min      4.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.798
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.4860
_exptl_absorpt_correction_type   none
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1115
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            16720
_diffrn_reflns_point_group_measured_fraction_full 0.888
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.984
_diffrn_reflns_theta_min         4.294
_diffrn_ambient_temperature      192.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.689
_reflns_Friedel_fraction_full    0.772
_reflns_Friedel_fraction_max     0.763
_reflns_number_gt                7123
_reflns_number_total             7820
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.829
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.134(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         7820
_refine_ls_number_restraints     2456
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      0.959
_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)+(0.0589P)²+3.2667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1188
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.866(18)
 0.134(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 C19-C24 = C24-C33 = C33-C47
 1.39 with sigma of 0.01
 C19-C33 = C24-C47
 2.37 with sigma of 0.02
 C2-C51 = C51-C39 = C25-C18 = C18-C2
 1.39 with sigma of 0.01
 C2-C39 = C39-C25 = C25-C2 = C18-C51
 2.37 with sigma of 0.02
 H9-H29
 2 with sigma of 0.01
 H30-H37
 2 with sigma of 0.01
4. Restrained planarity
 C19, C24, C33, C47
 with sigma of 0.02
 C2, C51, C39, C25, C18
 with sigma of 0.02
5. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 3A with sigma of 0.01 and sigma
for terminal atoms of 0.02
7. 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
8. Others
 Fixed Sof: H25A(0.5) H25B(0.5) H2AA(0.5) H2AB(0.5) H4AA(0.5) H4AB(0.5)
9.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C25(H25A,H25B), C33(H33A,H33B), C39(H39A,H39B), C47(H47A,
 H47B), C2AA(H2AA,H2AB), C3AA(H3AA,H3AB), C5AA(H5AA,H5AB), C4AA(H4AA,H4AB),
 C1AA(H1AA,H1AB), C6AA(H6AA,H6AB), C7AA(H7AA,H7AB)
9.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C21(H21), C22(H22), C23(H23),
 C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C37(H37), C38(H38),
  C45(H45), C48(H48), C50(H50), C0AA(H0AA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.3016(12) 0.5720(9) 0.4999(4) 0.051(2) Uani 1 1 d D U . . .
C3 C 0.0884(15) 0.4958(12) 0.0080(5) 0.054(2) Uani 1 1 d . U . . .
H3 H 0.060862 0.509587 -0.029285 0.065 Uiso 1 1 calc R . . . .
C4 C 0.3633(16) 0.0040(12) 0.1444(5) 0.055(2) Uani 1 1 d . U . . .
H4 H 0.382282 -0.078322 0.133232 0.066 Uiso 1 1 calc R . . . .
C5 C 0.5627(13) 0.5220(12) 0.2031(5) 0.050(2) Uani 1 1 d . U . . .
H5 H 0.569088 0.493160 0.239007 0.060 Uiso 1 1 calc R . . . .
C6 C -0.1572(14) 0.4020(17) 0.0097(5) 0.063(3) Uani 1 1 d . U . . .
C7 C -0.0285(14) 0.1158(13) 0.2306(5) 0.0523(19) Uani 1 1 d . U . . .
C8 C -0.1264(13) -0.077(2) 0.2589(5) 0.071(2) Uani 1 1 d . U . . .
H8 H -0.120034 -0.164768 0.262465 0.085 Uiso 1 1 calc R . . . .
C9 C -0.0182(14) -0.0121(13) 0.2389(5) 0.060(2) Uani 1 1 d . U . . .
H9 H 0.067010 -0.055359 0.230372 0.072 Uiso 1 1 calc DR . . . .
C13 C 0.2680(12) 0.5154(10) 0.0882(5) 0.0384(17) Uani 1 1 d . U . . .
C14 C 0.2691(14) 0.8075(12) 0.3825(5) 0.0454(17) Uani 1 1 d . U . . .
C15 C 0.4126(12) 0.5512(10) 0.1196(5) 0.0384(17) Uani 1 1 d . U . . .
C16 C 0.3401(14) 0.7953(11) 0.3371(5) 0.0428(18) Uani 1 1 d . U . . .
C17 C 0.1893(13) 0.5870(11) 0.3909(5) 0.0433(18) Uani 1 1 d . U . . .
C18 C 0.3578(16) 0.5615(12) 0.5550(5) 0.060(2) Uani 1 1 d D U . . .
H18A H 0.447717 0.507986 0.558431 0.072 Uiso 0.8(3) 1 calc R . . A 1
H18B H 0.282131 0.517644 0.572871 0.072 Uiso 1 1 calc R . . A 1
C19 C 0.2056(11) 0.9245(12) 0.3923(4) 0.0454(16) Uani 1 1 d D U . . .
C20 C 0.5325(13) 0.6197(10) 0.1019(5) 0.0428(18) Uani 1 1 d . U . . .
C21 C 0.7999(14) 0.6788(12) 0.1231(6) 0.051(2) Uani 1 1 d . U . . .
H21 H 0.891732 0.676694 0.146589 0.061 Uiso 1 1 calc R . . . .
C22 C 0.0324(11) 0.4170(18) 0.0917(4) 0.0466(18) Uani 1 1 d . U . . .
H22 H -0.036515 0.376998 0.111257 0.056 Uiso 1 1 calc R . . . .
C23 C 0.1696(14) 0.4767(11) 0.4172(5) 0.047(2) Uani 1 1 d . U . . .
H23 H 0.120474 0.407203 0.399238 0.057 Uiso 1 1 calc R . . . .
C24 C 0.2277(12) 1.0293(9) 0.3621(5) 0.0473(19) Uani 1 1 d D U . . .
C25 C 0.435(3) 0.665(2) 0.5778(10) 0.057(3) Uani 0.13(8) 1 d D U . B 2
H25A H 0.540831 0.639586 0.584883 0.068 Uiso 0.5 1 calc R . P B 2
H25B H 0.401660 0.675829 0.613362 0.068 Uiso 0.5 1 calc R . P B 2
C26 C 0.0807(13) 0.1905(11) 0.2093(5) 0.0429(17) Uani 1 1 d . U . . .
C27 C -0.0509(13) 0.3690(13) 0.2305(5) 0.049(2) Uani 1 1 d . U . . .
H27 H -0.055744 0.457365 0.231935 0.058 Uiso 1 1 calc R . . . .
C28 C 0.2571(13) 0.6922(10) 0.4156(5) 0.0426(17) Uani 1 1 d . U . . .
C29 C 0.2382(14) 0.0310(11) 0.1648(4) 0.048(2) Uani 1 1 d . U . . .
H29 H 0.166176 -0.032919 0.166284 0.057 Uiso 1 1 calc DR . . . .
C30 C 0.2260(13) 0.5323(10) 0.0341(5) 0.046(2) Uani 1 1 d . U . . .
H30 H 0.294532 0.570607 0.013892 0.055 Uiso 1 1 calc DR . . . .
C31 C 0.6519(15) 0.7427(12) 0.0405(6) 0.057(2) Uani 1 1 d . U . . .
H31 H 0.645348 0.784410 0.006992 0.069 Uiso 1 1 calc R . . . .
C32 C 0.3653(12) 0.8965(10) 0.3058(4) 0.045(2) Uani 1 1 d . U . . .
H32 H 0.418799 0.886820 0.276261 0.054 Uiso 1 1 calc R . . . .
C33 C 0.1552(12) 1.1470(10) 0.3675(4) 0.053(2) Uani 1 1 d D U . . .
H33A H 0.232861 1.211207 0.377276 0.064 Uiso 1 1 calc R . . . .
H33B H 0.099715 1.170314 0.332169 0.064 Uiso 1 1 calc R . . . .
C34 C 0.2256(14) 0.4728(12) 0.4715(5) 0.051(2) Uani 1 1 d . U . . .
H34 H 0.211695 0.398328 0.490560 0.061 Uiso 1 1 calc R . . . .
C35 C 0.3129(13) 0.2489(11) 0.1776(4) 0.0401(17) Uani 1 1 d . U . . .
C36 C 0.6022(18) 0.0670(15) 0.1160(6) 0.065(2) Uani 1 1 d . U . . .
C37 C 0.5319(14) 0.6914(10) 0.0551(5) 0.051(2) Uani 1 1 d . U . . .
H37 H 0.439344 0.703433 0.032717 0.061 Uiso 1 1 calc DR . . . .
C38 C 0.3123(14) 1.0108(12) 0.3179(5) 0.047(2) Uani 1 1 d . U . . .
H38 H 0.331528 1.080565 0.296610 0.057 Uiso 1 1 calc R . . . .
C39 C 0.4023(16) 0.7814(11) 0.4974(5) 0.059(2) Uani 1 1 d D U . . .
H39A H 0.346193 0.858120 0.485614 0.071 Uiso 0.7(2) 1 calc R . . C 2
H39B H 0.499134 0.786598 0.483495 0.071 Uiso 0.9(2) 1 calc R . . C 2
C40 C 0.6692(14) 0.6221(11) 0.1382(5) 0.0463(19) Uani 1 1 d . U . . .
C41 C 0.4662(16) 0.1008(13) 0.1399(5) 0.053(2) Uani 1 1 d . U . . .
C42 C 0.1709(12) 0.4516(9) 0.1188(4) 0.0401(18) Uani 1 1 d . U . . .
C43 C -0.1490(14) 0.1789(13) 0.2471(5) 0.054(2) Uani 1 1 d . U . . .
C44 C -0.0085(12) 0.4380(13) 0.0388(4) 0.050(2) Uani 1 1 d . U . . .
C45 C -0.2606(15) 0.1133(15) 0.2689(6) 0.064(2) Uani 1 1 d . U . . .
H45 H -0.343274 0.156634 0.279463 0.076 Uiso 1 1 calc R . . . .
C46 C 0.2089(13) 0.1524(11) 0.1844(5) 0.0418(18) Uani 1 1 d . U . . .
C47 C 0.0555(15) 1.1493(13) 0.4057(6) 0.061(2) Uani 1 1 d D U . . .
H47A H -0.034117 1.195447 0.389233 0.073 Uiso 0.9(2) 1 calc R . . D 2
H47B H 0.103001 1.200543 0.436039 0.073 Uiso 0.5(3) 1 calc R . . D 2
C48 C 0.4421(14) 0.2190(12) 0.1556(5) 0.044(2) Uani 1 1 d . U . . .
H48 H 0.513536 0.282085 0.151714 0.053 Uiso 1 1 calc R . . . .
C50 C 0.7904(15) 0.7364(12) 0.0741(6) 0.056(2) Uani 1 1 d . U . . .
H50 H 0.876908 0.771998 0.062794 0.068 Uiso 1 1 calc R . . . .
C51 C 0.3230(12) 0.6800(9) 0.4712(4) 0.0511(19) Uani 1 1 d D U . . .
F1 F -0.1519(12) 0.3293(11) -0.0328(4) 0.096(3) Uani 1 1 d . U . . .
F2 F -0.2318(13) 0.4955(11) -0.0145(5) 0.111(3) Uani 1 1 d . U . . .
F3 F 0.6752(12) -0.0296(9) 0.1382(4) 0.095(3) Uani 1 1 d . U . . .
F4 F -0.2492(11) 0.3626(12) 0.0387(4) 0.117(3) Uani 1 1 d . U . . .
F5 F 0.7080(12) 0.1575(11) 0.1206(5) 0.096(3) Uani 1 1 d . U . . .
F6 F 0.5709(11) 0.0400(11) 0.0648(4) 0.093(3) Uani 1 1 d . U . . .
Ir1 Ir 0.24918(4) 0.42102(5) 0.19555(2) 0.03288(14) Uani 1 1 d . U . . .
N1 N 0.0707(10) 0.3178(9) 0.2127(4) 0.0404(16) Uani 1 1 d . U . . .
N2 N 0.4284(10) 0.5078(9) 0.1702(4) 0.0394(16) Uani 1 1 d . U . . .
N3 N -0.1611(11) 0.3068(11) 0.2459(4) 0.0516(19) Uani 1 1 d . U . . .
N4 N 0.6815(11) 0.5724(10) 0.1883(4) 0.052(2) Uani 1 1 d . U . . .
O1 O 0.1380(8) 0.5938(7) 0.3346(3) 0.0417(15) Uani 1 1 d . U . . .
O2 O 0.3896(8) 0.6762(7) 0.3228(3) 0.0416(15) Uani 1 1 d . U . . .
P1 P 0.2609(3) 0.5821(3) 0.29574(12) 0.0399(7) Uani 1 1 d . U . . .
S1 S 0.3524(3) 0.4141(4) 0.29433(9) 0.0419(5) Uani 1 1 d . U . . .
S2 S 0.1654(3) 0.6335(3) 0.22357(12) 0.0443(7) Uani 1 1 d . U . . .
C0AA C -0.2500(16) -0.0108(15) 0.2747(7) 0.069(3) Uani 1 1 d . U . . .
H0AA H -0.325524 -0.055177 0.289348 0.082 Uiso 1 1 calc R . . . .
C2AA C 0.502(4) 0.742(3) 0.5494(12) 0.058(3) Uani 0.50(4) 1 d . U . B 1
H2AA H 0.579625 0.683024 0.541453 0.069 Uiso 0.5 1 calc R . P B 1
H2AB H 0.551131 0.816037 0.567689 0.069 Uiso 0.5 1 calc R . P B 1
C3AA C 0.089(6) 0.933(3) 0.4323(14) 0.050(3) Uani 0.73(14) 1 d . U . E 1
H3AA H -0.008594 0.901504 0.414902 0.060 Uiso 0.4(2) 1 calc R . . E 1
H3AB H 0.122105 0.880527 0.464077 0.060 Uiso 0.8(3) 1 calc R . . E 1
C5AA C 0.074(3) 1.0661(19) 0.4494(10) 0.052(3) Uani 0.64(4) 1 d . U . E 1
H5AA H -0.013486 1.073041 0.468903 0.063 Uiso 0.3(2) 1 calc R . . E 1
H5AB H 0.163720 1.090058 0.474337 0.063 Uiso 0.7(2) 1 calc R . . E 1
C4AA C 0.002(4) 1.033(3) 0.4291(17) 0.053(3) Uani 0.37(3) 1 d . U . E 2
H4AA H -0.080103 0.996175 0.403709 0.063 Uiso 0.5 1 calc R . P E 2
H4AB H -0.038327 1.053450 0.462694 0.063 Uiso 0.5 1 calc R . P E 2
C1AA C 0.398(3) 0.6799(17) 0.5849(8) 0.056(3) Uani 0.87(7) 1 d . U . B 1
H1AA H 0.450694 0.663236 0.621363 0.067 Uiso 0.7(2) 1 calc R . . B 1
H1AB H 0.308741 0.731664 0.587491 0.067 Uiso 0.9(3) 1 calc R . . B 1
C6AA C 0.132(10) 0.938(5) 0.441(3) 0.050(3) Uani 0.39(14) 1 d . U . E 2
H6AA H 0.205524 0.968196 0.471154 0.060 Uiso 0.6(3) 1 calc R . . E 2
H6AB H 0.093542 0.856436 0.450977 0.060 Uiso 0.1(3) 1 calc R . . E 2
C7AA C 0.434(5) 0.786(4) 0.5551(13) 0.057(3) Uani 0.42(4) 1 d . U . B 2
H7AA H 0.532483 0.825620 0.565757 0.068 Uiso 0.8(3) 1 calc R . . B 2
H7AB H 0.357648 0.837670 0.569203 0.068 Uiso 0.6(3) 1 calc R . . B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2 C18 1.413(11) . ?
C2 C34 1.407(16) . ?
C2 C51 1.394(10) . ?
C3 H3 0.9500 . ?
C3 C30 1.380(16) . ?
C3 C44 1.395(18) . ?
C4 H4 0.9500 . ?
C4 C29 1.339(17) . ?
C4 C41 1.41(2) . ?
C5 H5 0.9500 . ?
C5 N2 1.380(14) . ?
C5 N4 1.303(16) . ?
C6 C44 1.490(15) . ?
C6 F1 1.333(16) . ?
C6 F2 1.310(18) . ?
C6 F4 1.256(17) . ?
C7 C9 1.389(19) . ?
C7 C26 1.434(17) . ?
C7 C43 1.396(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.353(19) . ?
C8 C0AA 1.43(2) . ?
C9 H9 0.9500 . ?
C13 C15 1.481(14) . ?
C13 C30 1.374(16) . ?
C13 C42 1.423(16) . ?
C14 C16 1.395(17) . ?
C14 C19 1.416(17) . ?
C14 C28 1.503(17) . ?
C15 C20 1.431(16) . ?
C15 N2 1.346(14) . ?
C16 C32 1.379(17) . ?
C16 O2 1.417(14) . ?
C17 C23 1.380(16) . ?
C17 C28 1.389(16) . ?
C17 O1 1.431(13) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C25 1.390(13) . ?
C18 C1AA 1.50(2) . ?
C19 C24 1.388(11) . ?
C19 C3AA 1.56(3) . ?
C19 C6AA 1.48(4) . ?
C20 C37 1.408(16) . ?
C20 C40 1.432(16) . ?
C21 H21 0.9500 . ?
C21 C40 1.427(18) . ?
C21 C50 1.374(18) . ?
C22 H22 0.9500 . ?
C22 C42 1.389(14) . ?
C22 C44 1.352(14) . ?
C23 H23 0.9500 . ?
C23 C34 1.390(17) . ?
C24 C33 1.437(10) . ?
C24 C38 1.452(18) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C7AA 1.42(4) . ?
C26 C46 1.454(17) . ?
C26 N1 1.372(16) . ?
C27 H27 0.9500 . ?
C27 N1 1.362(15) . ?
C27 N3 1.303(15) . ?
C28 C51 1.450(16) . ?
C29 H29 0.9500 . ?
C29 C46 1.431(16) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C37 1.315(18) . ?
C31 C50 1.411(18) . ?
C32 H32 0.9500 . ?
C32 C38 1.366(18) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C47 1.409(11) . ?
C34 H34 0.9500 . ?
C35 C46 1.425(16) . ?
C35 C48 1.399(17) . ?
C35 Ir1 2.004(11) . ?
C36 C41 1.49(2) . ?
C36 F3 1.311(16) . ?
C36 F5 1.357(19) . ?
C36 F6 1.314(16) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C51 1.414(11) . ?
C39 C2AA 1.54(3) . ?
C39 C7AA 1.44(3) . ?
C40 N4 1.361(16) . ?
C41 C48 1.355(17) . ?
C42 Ir1 1.992(11) . ?
C43 C45 1.405(19) . ?
C43 N3 1.376(18) . ?
C45 H45 0.9500 . ?
C45 C0AA 1.34(2) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C5AA 1.41(3) . ?
C47 C4AA 1.49(4) . ?
C48 H48 0.9500 . ?
C50 H50 0.9500 . ?
Ir1 N1 2.053(9) . ?
Ir1 N2 2.049(9) . ?
Ir1 S1 2.534(2) . ?
Ir1 S2 2.533(3) . ?
O1 P1 1.587(8) . ?
O2 P1 1.617(8) . ?
P1 S1 1.986(6) . ?
P1 S2 1.979(4) . ?
C0AA H0AA 0.9500 . ?
C2AA H2AA 0.9900 . ?
C2AA H2AB 0.9900 . ?
C2AA C1AA 1.54(4) . ?
C3AA H3AA 0.9900 . ?
C3AA H3AB 0.9900 . ?
C3AA C5AA 1.50(4) . ?
C5AA H5AA 0.9900 . ?
C5AA H5AB 0.9900 . ?
C4AA H4AA 0.9900 . ?
C4AA H4AB 0.9900 . ?
C4AA C6AA 1.56(8) . ?
C1AA H1AA 0.9900 . ?
C1AA H1AB 0.9900 . ?
C6AA H6AA 0.9900 . ?
C6AA H6AB 0.9900 . ?
C7AA H7AA 0.9900 . ?
C7AA H7AB 0.9900 . ?

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
C34 C2 C18 121.5(10) . . ?
C51 C2 C18 121.2(10) . . ?
C51 C2 C34 117.2(10) . . ?
C30 C3 H3 121.4 . . ?
C44 C3 H3 121.4 . . ?
C44 C3 C30 117.2(12) . . ?
C29 C4 H4 120.8 . . ?
C29 C4 C41 118.4(12) . . ?
C41 C4 H4 120.8 . . ?
N2 C5 H5 117.8 . . ?
N4 C5 H5 117.8 . . ?
N4 C5 N2 124.4(12) . . ?
F1 C6 C44 114.5(12) . . ?
F2 C6 C44 113.7(14) . . ?
F2 C6 F1 98.5(11) . . ?
F4 C6 C44 115.3(11) . . ?
F4 C6 F1 111.9(14) . . ?
F4 C6 F2 100.9(13) . . ?
C9 C7 C26 125.0(12) . . ?
C9 C7 C43 118.2(12) . . ?
C43 C7 C26 116.7(12) . . ?
C9 C8 H8 120.4 . . ?
C9 C8 C0AA 119.1(19) . . ?
C0AA C8 H8 120.4 . . ?
C7 C9 H9 119.2 . . ?
C8 C9 C7 121.7(15) . . ?
C8 C9 H9 119.2 . . ?
C30 C13 C15 126.5(11) . . ?
C30 C13 C42 119.7(10) . . ?
C42 C13 C15 113.7(10) . . ?
C16 C14 C19 118.1(11) . . ?
C16 C14 C28 117.1(11) . . ?
C19 C14 C28 124.7(11) . . ?
C20 C15 C13 128.2(10) . . ?
N2 C15 C13 112.6(10) . . ?
N2 C15 C20 119.2(10) . . ?
C14 C16 O2 119.5(11) . . ?
C32 C16 C14 121.8(12) . . ?
C32 C16 O2 118.7(11) . . ?
C23 C17 C28 124.0(11) . . ?
C23 C17 O1 118.4(10) . . ?
C28 C17 O1 117.6(10) . . ?
C2 C18 H18A 108.0 . . ?
C2 C18 H18B 108.0 . . ?
C2 C18 C1AA 117.1(11) . . ?
H18A C18 H18B 107.3 . . ?
C25 C18 C2 115.7(14) . . ?
C1AA C18 H18A 108.0 . . ?
C1AA C18 H18B 108.0 . . ?
C14 C19 C3AA 119.4(14) . . ?
C14 C19 C6AA 118(2) . . ?
C24 C19 C14 122.0(10) . . ?
C24 C19 C3AA 118.0(15) . . ?
C24 C19 C6AA 119(2) . . ?
C15 C20 C40 115.8(10) . . ?
C37 C20 C15 128.9(10) . . ?
C37 C20 C40 115.2(11) . . ?
C40 C21 H21 120.6 . . ?
C50 C21 H21 120.6 . . ?
C50 C21 C40 118.8(12) . . ?
C42 C22 H22 118.6 . . ?
C44 C22 H22 118.6 . . ?
C44 C22 C42 122.8(12) . . ?
C17 C23 H23 121.8 . . ?
C17 C23 C34 116.4(11) . . ?
C34 C23 H23 121.8 . . ?
C19 C24 C33 123.8(11) . . ?
C19 C24 C38 116.3(10) . . ?
C33 C24 C38 119.3(10) . . ?
C18 C25 H25A 105.8 . . ?
C18 C25 H25B 105.8 . . ?
C18 C25 C7AA 126(2) . . ?
H25A C25 H25B 106.2 . . ?
C7AA C25 H25A 105.8 . . ?
C7AA C25 H25B 105.8 . . ?
C7 C26 C46 129.7(11) . . ?
N1 C26 C7 118.6(11) . . ?
N1 C26 C46 111.7(11) . . ?
N1 C27 H27 117.3 . . ?
N3 C27 H27 117.3 . . ?
N3 C27 N1 125.5(12) . . ?
C17 C28 C14 118.8(10) . . ?
C17 C28 C51 117.1(10) . . ?
C51 C28 C14 124.0(10) . . ?
C4 C29 H29 118.8 . . ?
C4 C29 C46 122.4(12) . . ?
C46 C29 H29 118.8 . . ?
C3 C30 H30 118.7 . . ?
C13 C30 C3 122.7(12) . . ?
C13 C30 H30 118.7 . . ?
C37 C31 H31 119.7 . . ?
C37 C31 C50 120.7(13) . . ?
C50 C31 H31 119.7 . . ?
C16 C32 H32 120.4 . . ?
C38 C32 C16 119.2(11) . . ?
C38 C32 H32 120.4 . . ?
C24 C33 H33A 108.5 . . ?
C24 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
C47 C33 C24 115.1(10) . . ?
C47 C33 H33A 108.5 . . ?
C47 C33 H33B 108.5 . . ?
C2 C34 H34 117.9 . . ?
C23 C34 C2 124.2(12) . . ?
C23 C34 H34 117.9 . . ?
C46 C35 Ir1 115.2(8) . . ?
C48 C35 C46 118.9(11) . . ?
C48 C35 Ir1 125.7(9) . . ?
F3 C36 C41 114.5(13) . . ?
F3 C36 F5 102.8(13) . . ?
F3 C36 F6 105.7(12) . . ?
F5 C36 C41 113.9(12) . . ?
F6 C36 C41 112.0(13) . . ?
F6 C36 F5 107.1(14) . . ?
C20 C37 H37 118.1 . . ?
C31 C37 C20 123.9(12) . . ?
C31 C37 H37 118.1 . . ?
C24 C38 H38 118.9 . . ?
C32 C38 C24 122.2(11) . . ?
C32 C38 H38 118.9 . . ?
H39A C39 H39B 106.8 . . ?
C51 C39 H39A 107.1 . . ?
C51 C39 H39B 107.1 . . ?
C51 C39 C2AA 112.6(15) . . ?
C51 C39 C7AA 120.8(18) . . ?
C7AA C39 H39A 107.1 . . ?
C7AA C39 H39B 107.1 . . ?
C21 C40 C20 120.8(12) . . ?
N4 C40 C20 122.4(11) . . ?
N4 C40 C21 116.8(11) . . ?
C4 C41 C36 116.5(12) . . ?
C48 C41 C4 122.0(12) . . ?
C48 C41 C36 121.5(14) . . ?
C13 C42 Ir1 116.3(8) . . ?
C22 C42 C13 116.5(10) . . ?
C22 C42 Ir1 127.3(9) . . ?
C7 C43 C45 120.5(13) . . ?
N3 C43 C7 122.7(12) . . ?
N3 C43 C45 116.6(13) . . ?
C3 C44 C6 115.9(11) . . ?
C22 C44 C3 121.1(11) . . ?
C22 C44 C6 123.0(12) . . ?
C43 C45 H45 120.2 . . ?
C0AA C45 C43 119.7(15) . . ?
C0AA C45 H45 120.2 . . ?
C29 C46 C26 127.1(11) . . ?
C29 C46 C35 117.5(11) . . ?
C35 C46 C26 115.4(10) . . ?
C33 C47 H47A 106.8 . . ?
C33 C47 H47B 106.8 . . ?
C33 C47 C4AA 122.3(18) . . ?
H47A C47 H47B 106.6 . . ?
C5AA C47 C33 120.5(14) . . ?
C4AA C47 H47A 106.8 . . ?
C4AA C47 H47B 106.8 . . ?
C35 C48 H48 119.7 . . ?
C41 C48 C35 120.5(12) . . ?
C41 C48 H48 119.7 . . ?
C21 C50 C31 119.9(13) . . ?
C21 C50 H50 120.0 . . ?
C31 C50 H50 120.0 . . ?
C2 C51 C28 120.6(9) . . ?
C2 C51 C39 119.7(10) . . ?
C39 C51 C28 119.6(9) . . ?
C35 Ir1 N1 79.1(4) . . ?
C35 Ir1 N2 94.7(4) . . ?
C35 Ir1 S1 96.7(3) . . ?
C35 Ir1 S2 176.6(3) . . ?
C42 Ir1 C35 90.4(4) . . ?
C42 Ir1 N1 96.3(4) . . ?
C42 Ir1 N2 79.1(4) . . ?
C42 Ir1 S1 172.2(3) . . ?
C42 Ir1 S2 92.5(3) . . ?
N1 Ir1 S1 88.3(3) . . ?
N1 Ir1 S2 98.7(3) . . ?
N2 Ir1 N1 172.4(4) . . ?
N2 Ir1 S1 97.0(3) . . ?
N2 Ir1 S2 87.7(3) . . ?
S2 Ir1 S1 80.55(12) . . ?
C26 N1 Ir1 117.6(8) . . ?
C27 N1 C26 119.0(10) . . ?
C27 N1 Ir1 123.3(8) . . ?
C5 N2 Ir1 122.1(8) . . ?
C15 N2 C5 119.9(10) . . ?
C15 N2 Ir1 118.0(7) . . ?
C27 N3 C43 117.0(11) . . ?
C5 N4 C40 117.8(11) . . ?
C17 O1 P1 116.8(7) . . ?
C16 O2 P1 115.8(7) . . ?
O1 P1 O2 102.5(4) . . ?
O1 P1 S1 114.4(3) . . ?
O1 P1 S2 107.0(3) . . ?
O2 P1 S1 107.2(3) . . ?
O2 P1 S2 114.1(3) . . ?
S2 P1 S1 111.42(18) . . ?
P1 S1 Ir1 83.92(13) . . ?
P1 S2 Ir1 84.09(13) . . ?
C8 C0AA H0AA 119.7 . . ?
C45 C0AA C8 120.6(15) . . ?
C45 C0AA H0AA 119.7 . . ?
C39 C2AA H2AA 110.4 . . ?
C39 C2AA H2AB 110.4 . . ?
H2AA C2AA H2AB 108.6 . . ?
C1AA C2AA C39 106(2) . . ?
C1AA C2AA H2AA 110.4 . . ?
C1AA C2AA H2AB 110.4 . . ?
C19 C3AA H3AA 109.7 . . ?
C19 C3AA H3AB 109.7 . . ?
H3AA C3AA H3AB 108.2 . . ?
C5AA C3AA C19 110(2) . . ?
C5AA C3AA H3AA 109.7 . . ?
C5AA C3AA H3AB 109.7 . . ?
C47 C5AA C3AA 112(2) . . ?
C47 C5AA H5AA 109.1 . . ?
C47 C5AA H5AB 109.1 . . ?
C3AA C5AA H5AA 109.1 . . ?
C3AA C5AA H5AB 109.1 . . ?
H5AA C5AA H5AB 107.8 . . ?
C47 C4AA H4AA 109.7 . . ?
C47 C4AA H4AB 109.7 . . ?
C47 C4AA C6AA 110(3) . . ?
H4AA C4AA H4AB 108.2 . . ?
C6AA C4AA H4AA 109.7 . . ?
C6AA C4AA H4AB 109.7 . . ?
C18 C1AA C2AA 102(2) . . ?
C18 C1AA H1AA 111.4 . . ?
C18 C1AA H1AB 111.4 . . ?
C2AA C1AA H1AA 111.4 . . ?
C2AA C1AA H1AB 111.4 . . ?
H1AA C1AA H1AB 109.3 . . ?
C19 C6AA C4AA 109(4) . . ?
C19 C6AA H6AA 109.9 . . ?
C19 C6AA H6AB 109.9 . . ?
C4AA C6AA H6AA 109.9 . . ?
C4AA C6AA H6AB 109.9 . . ?
H6AA C6AA H6AB 108.3 . . ?
C25 C7AA C39 111(3) . . ?
C25 C7AA H7AA 109.3 . . ?
C25 C7AA H7AB 109.3 . . ?
C39 C7AA H7AA 109.3 . . ?
C39 C7AA H7AB 109.3 . . ?
H7AA C7AA H7AB 108.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.866(18)
2 0.134(18)

####################################################################### 
# 
# 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_SP2
_database_code_depnum_ccdc_archive 'CCDC 1913551'
_audit_update_record             
;
2019-05-02 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2019-05-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5381)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C50 H28 F6 Ir N4 O2 P S2'
_chemical_formula_sum            'C50 H28 F6 Ir N4 O2 P S2'
_chemical_formula_weight         1118.12
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ir -1.30390 7.98110 27.30490 16.72960 15.61150 5.83377 1.59279 8.86553 0.41792
45.00110 11.4722003937
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           ' P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2

_symmetry_Int_Tables_number      19
_cell_length_a                   11.1820(6)
_cell_length_b                   15.6943(8)
_cell_length_c                   30.6950(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5386.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3851
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.44
_cell_measurement_theta_min      2.24
_exptl_absorpt_coefficient_mu    2.645
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6265
_exptl_absorpt_correction_type   none
_exptl_crystal_description       cube
_exptl_crystal_colour            red
_exptl_crystal_size_min          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_max          ?

_exptl_crystal_density_diffrn    1.3786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2197.3096
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0844
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6824
_diffrn_reflns_theta_full        27.4900
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.46
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              0
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              39
_reflns_limit_l_min              0
_reflns_number_gt                4559
_reflns_number_total             6824
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.34A (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  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.3100
_refine_diff_density_min         -2.1894
_refine_diff_density_rms         0.1680
_refine_ls_d_res_high            0.7699
_refine_ls_d_res_low             13.9737
_refine_ls_goodness_of_fit_ref   0.9142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     595
_refine_ls_number_reflns         6824
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      0.9141
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0514P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1077
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C34, C44
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C8(H8), C9(H9), C11(H11), C14(H14), C15(H15),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C26(H26), C28(H28),
  C29(H29), C34(H34), C36(H36), C37(H37), C39(H39), C42(H42), C43(H43),
 C44(H44), C45(H45), C46(H46), C48(H48), C50(H50)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.2079(15) 0.5683(8) 0.1687(5) 0.094(4) Uani 1.000000 . .
H1 H 0.2343(15) 0.6096(8) 0.1492(5) 0.113(5) Uiso 1.000000 R .
C2 C 0.1383(11) 0.1696(8) 0.1905(4) 0.075(3) Uani 1.000000 . .
H2 H 0.1622(11) 0.1533(8) 0.1627(4) 0.090(4) Uiso 1.000000 R .
C3 C 0.1397(11) 0.4371(7) 0.2264(3) 0.066(3) Uani 1.000000 . .
C4 C -0.0994(16) 0.4222(11) 0.1407(6) 0.124(6) Uani 1.000000 . .
H4 H -0.1663(16) 0.3897(11) 0.1338(6) 0.149(7) Uiso 1.000000 R .
C5 C 0.5731(10) 0.6829(6) 0.2466(3) 0.060(3) Uani 1.000000 . .
C6 C 0.4619(14) 0.9519(7) 0.4148(4) 0.078(4) Uani 1.000000 . .
C7 C 0.7376(11) 0.5315(7) 0.4266(4) 0.072(3) Uani 1.000000 . .
C8 C 0.2677(12) 0.5572(7) 0.2073(4) 0.074(3) Uani 1.000000 . .
H8 H 0.3324(12) 0.5913(7) 0.2150(4) 0.089(4) Uiso 1.000000 R .
C9 C 0.6515(11) 0.5971(9) 0.1869(3) 0.082(4) Uani 1.000000 . .
H9 H 0.6780(11) 0.5446(9) 0.1767(3) 0.099(4) Uiso 1.000000 R .
C10 C 0.5447(9) 0.5891(6) 0.4071(3) 0.049(2) Uani 1.000000 . .
C11 C 0.4264(13) 0.6823(7) 0.5390(3) 0.077(3) Uani 1.000000 . .
H11 H 0.5088(13) 0.6745(7) 0.5381(3) 0.092(4) Uiso 1.000000 R .
C12 C 0.5210(9) 0.5995(6) 0.4513(3) 0.061(3) Uani 1.000000 . .
C13 C 0.0803(12) 0.2170(7) 0.2756(4) 0.076(3) Uani 1.000000 . .
C14 C 0.0788(11) 0.1287(7) 0.2617(5) 0.086(4) Uani 1.000000 . .
H14 H 0.0593(11) 0.0857(7) 0.2813(5) 0.103(4) Uiso 1.000000 R .
C15 C 0.5792(13) 0.7543(7) 0.2195(3) 0.080(3) Uani 1.000000 . .
H15 H 0.5581(13) 0.8079(7) 0.2299(3) 0.096(4) Uiso 1.000000 R .
C16 C 0.4007(10) 0.6307(5) 0.4618(3) 0.053(2) Uani 1.000000 . .
C17 C 0.2115(10) 0.6559(7) 0.4314(4) 0.069(3) Uani 1.000000 . .
H17 H 0.1632(10) 0.6559(7) 0.4067(4) 0.082(4) Uiso 1.000000 R .
C18 C 0.4383(9) 0.8037(6) 0.3892(3) 0.053(2) Uani 1.000000 . .
H18 H 0.4014(9) 0.7920(6) 0.4157(3) 0.064(3) Uiso 1.000000 R .
C19 C 0.6017(13) 0.5689(7) 0.4819(4) 0.081(4) Uani 1.000000 . .
H19 H 0.5803(13) 0.5689(7) 0.5111(4) 0.097(4) Uiso 1.000000 R .
C20 C 0.1367(9) 0.2513(7) 0.2005(3) 0.062(3) Uani 1.000000 . .
H20 H 0.1554(9) 0.2914(7) 0.1793(3) 0.075(3) Uiso 1.000000 R .
C21 C 0.1064(12) 0.1089(9) 0.2193(5) 0.096(4) Uani 1.000000 . .
H21 H 0.1030(12) 0.0524(9) 0.2103(5) 0.115(5) Uiso 1.000000 R .
C22 C 0.2268(10) 0.4920(6) 0.2348(3) 0.060(3) Uani 1.000000 . .
C23 C 0.6560(8) 0.5560(6) 0.3959(3) 0.052(2) Uani 1.000000 . .
H23 H 0.6754(8) 0.5504(6) 0.3666(3) 0.063(3) Uiso 1.000000 R .
C24 C 0.2319(10) 0.6840(6) 0.5041(3) 0.062(3) Uani 1.000000 . .
C25 C 0.0909(9) 0.3864(6) 0.3006(3) 0.056(2) Uani 1.000000 . .
C26 C 0.1826(12) 0.7105(7) 0.5427(4) 0.080(4) Uani 1.000000 . .
H26 H 0.1005(12) 0.7195(7) 0.5443(4) 0.096(4) Uiso 1.000000 R .
C27 C 0.5315(8) 0.6835(6) 0.2921(3) 0.046(2) Uani 1.000000 . .
C28 C 0.6165(17) 0.7442(10) 0.1776(4) 0.115(6) Uani 1.000000 . .
H28 H 0.6153(17) 0.7905(10) 0.1587(4) 0.138(7) Uiso 1.000000 R .
C29 C 0.2501(14) 0.7239(8) 0.5782(4) 0.086(4) Uani 1.000000 . .
H29 H 0.2147(14) 0.7411(8) 0.6042(4) 0.104(5) Uiso 1.000000 R .
C30 C 0.0678(14) 0.4520(8) 0.1865(4) 0.083(4) Uani 1.000000 . .
C31 C 0.4528(8) 0.7381(6) 0.3603(3) 0.048(2) Uani 1.000000 . .
C32 C 0.5103(9) 0.7582(6) 0.3194(3) 0.051(2) Uani 1.000000 . .
C33 C 0.1063(15) 0.5179(8) 0.1578(3) 0.082(4) Uani 1.000000 . .
C34 C 0.0372(17) 0.5309(12) 0.1189(4) 0.114(6) Uani 1.000000 . U
H34 H 0.0624(17) 0.5697(12) 0.0980(4) 0.137(7) Uiso 1.000000 R .
C35 C 0.4754(9) 0.8859(7) 0.3813(3) 0.060(2) Uani 1.000000 . .
C36 C -0.0348(12) 0.4066(8) 0.1786(4) 0.084(4) Uani 1.000000 . .
H36 H -0.0609(12) 0.3658(8) 0.1984(4) 0.100(5) Uiso 1.000000 R .
C37 C 0.0559(11) 0.2421(8) 0.3193(4) 0.086(4) Uani 1.000000 . .
H37 H 0.0324(11) 0.2009(8) 0.3394(4) 0.103(5) Uiso 1.000000 R .
C38 C 0.1069(9) 0.2791(6) 0.2433(3) 0.058(2) Uani 1.000000 . .
C39 C 0.7143(12) 0.5381(9) 0.4699(4) 0.095(4) Uani 1.000000 . .
H39 H 0.7709(12) 0.5227(9) 0.4907(4) 0.113(5) Uiso 1.000000 R .
C40 C 0.1099(8) 0.3662(5) 0.2577(3) 0.052(2) Uani 1.000000 . .
C41 C 0.8566(15) 0.4996(12) 0.4135(6) 0.110(5) Uani 1.000000 . .
C42 C 0.5394(9) 0.5362(6) 0.2911(3) 0.056(3) Uani 1.000000 . .
H42 H 0.5246(9) 0.4857(6) 0.3060(3) 0.067(3) Uiso 1.000000 R .
C43 C 0.3731(15) 0.7120(8) 0.5761(4) 0.096(5) Uani 1.000000 . .
H43 H 0.4199(15) 0.7244(8) 0.6003(4) 0.115(6) Uiso 1.000000 R .
C44 C -0.061(2) 0.4877(12) 0.1134(5) 0.119(6) Uani 1.000000 . U
H44 H -0.109(2) 0.5016(12) 0.0897(5) 0.143(7) Uiso 1.000000 R .
C45 C 0.0659(10) 0.3240(7) 0.3324(4) 0.065(3) Uani 1.000000 . .
H45 H 0.0566(10) 0.3387(7) 0.3616(4) 0.077(4) Uiso 1.000000 R .
C46 C 0.6585(15) 0.6617(9) 0.1620(3) 0.098(5) Uani 1.000000 . .
H46 H 0.6900(15) 0.6563(9) 0.1341(3) 0.118(6) Uiso 1.000000 R .
C47 C 0.6040(10) 0.6028(7) 0.2302(3) 0.066(3) Uani 1.000000 . .
C48 C 0.5352(11) 0.9036(6) 0.3432(4) 0.071(3) Uani 1.000000 . .
H48 H 0.5647(11) 0.9581(6) 0.3383(4) 0.085(4) Uiso 1.000000 R .
C49 C 0.3570(9) 0.6638(6) 0.5026(3) 0.055(2) Uani 1.000000 . .
C50 C 0.5516(10) 0.8415(6) 0.3124(3) 0.064(3) Uani 1.000000 . .
H50 H 0.5906(10) 0.8548(6) 0.2865(3) 0.077(3) Uiso 1.000000 R .
F1 F 0.3610(10) 0.9919(8) 0.4109(4) 0.172(5) Uani 1.000000 . .
F2 F 0.8633(9) 0.4719(8) 0.3752(4) 0.171(5) Uani 1.000000 . .
F3 F 0.5359(13) 1.0140(7) 0.4113(4) 0.209(7) Uani 1.000000 . .
F4 F 0.4656(13) 0.9284(5) 0.4533(3) 0.167(6) Uani 1.000000 . .
F5 F 0.9399(10) 0.5571(10) 0.4114(6) 0.226(7) Uani 1.000000 . .
F6 F 0.8999(11) 0.4395(9) 0.4358(4) 0.216(7) Uani 1.000000 . .
Ir1 Ir 0.40820(3) 0.61590(2) 0.367021(11) 0.04767(11) Uani 1.000000 . .
N1 N 0.5055(7) 0.6088(5) 0.3110(2) 0.0512(18) Uani 1.000000 . .
N2 N 0.3274(7) 0.6341(5) 0.4268(2) 0.058(2) Uani 1.000000 . .
N3 N 0.5903(10) 0.5295(5) 0.2536(3) 0.066(2) Uani 1.000000 . .
N4 N 0.1630(8) 0.6771(6) 0.4688(3) 0.069(2) Uani 1.000000 . .
O1 O 0.1023(6) 0.4712(4) 0.31398(19) 0.0544(15) Uani 1.000000 . .
O2 O 0.2954(6) 0.4833(4) 0.2731(2) 0.0562(16) Uani 1.000000 . .
P1 P 0.2325(2) 0.51178(16) 0.31823(9) 0.0539(6) Uani 1.000000 . .
S1 S 0.3309(2) 0.46539(14) 0.36574(10) 0.0610(6) Uani 1.000000 . .
S2 S 0.2200(3) 0.63699(15) 0.32203(8) 0.0594(7) Uani 1.000000 . .


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
C1 H1 0.9300 . ?
C1 C8 1.372(17) . ?
C1 C33 1.424(19) . ?
C2 H2 0.9300 . ?
C2 C20 1.319(14) . ?
C2 C21 1.347(17) . ?
C3 C22 1.326(14) . ?
C3 C30 1.484(16) . ?
C3 C40 1.506(13) . ?
C4 H4 0.9300 . ?
C4 C36 1.392(18) . ?
C4 C44 1.39(2) . ?
C5 C15 1.398(13) . ?
C5 C27 1.471(13) . ?
C5 C47 1.399(14) . ?
C6 C35 1.467(14) . ?
C6 F1 1.298(15) . ?
C6 F3 1.283(15) . ?
C6 F4 1.238(14) . ?
C7 C23 1.366(14) . ?
C7 C39 1.361(15) . ?
C7 C41 1.48(2) . ?
C8 H8 0.9300 . ?
C8 C22 1.402(14) . ?
C9 H9 0.9300 . ?
C9 C46 1.272(16) . ?
C9 C47 1.433(14) . ?
C10 C12 1.390(13) . ?
C10 C23 1.392(12) . ?
C10 Ir1 2.006(10) . ?
C11 H11 0.9300 . ?
C11 C43 1.366(15) . ?
C11 C49 1.391(14) . ?
C12 C16 1.468(14) . ?
C12 C19 1.388(15) . ?
C13 C14 1.450(15) . ?
C13 C37 1.424(16) . ?
C13 C38 1.423(14) . ?
C14 H14 0.9300 . ?
C14 C21 1.372(16) . ?
C15 H15 0.9300 . ?
C15 C28 1.361(15) . ?
C16 C49 1.441(12) . ?
C16 N2 1.354(12) . ?
C17 H17 0.9300 . ?
C17 N2 1.348(13) . ?
C17 N4 1.314(13) . ?
C18 H18 0.9300 . ?
C18 C31 1.369(12) . ?
C18 C35 1.378(13) . ?
C19 H19 0.9300 . ?
C19 C39 1.398(17) . ?
C20 H20 0.9300 . ?
C20 C38 1.422(13) . ?
C21 H21 0.9300 . ?
C22 O2 1.411(12) . ?
C23 H23 0.9300 . ?
C24 C26 1.371(14) . ?
C24 C49 1.435(15) . ?
C24 N4 1.333(13) . ?
C25 C40 1.373(12) . ?
C25 C45 1.411(13) . ?
C25 O1 1.398(10) . ?
C26 H26 0.9300 . ?
C26 C29 1.343(17) . ?
C27 C32 1.461(12) . ?
C27 N1 1.340(11) . ?
C28 H28 0.9300 . ?
C28 C46 1.46(2) . ?
C29 H29 0.9300 . ?
C29 C43 1.39(2) . ?
C30 C33 1.424(17) . ?
C30 C36 1.372(18) . ?
C31 C32 1.444(12) . ?
C31 Ir1 1.993(9) . ?
C32 C50 1.403(13) . ?
C33 C34 1.435(18) . ?
C34 H34 0.9300 . ?
C34 C44 1.31(2) . ?
C35 C48 1.375(13) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C37 C45 1.352(15) . ?
C38 C40 1.438(12) . ?
C39 H39 0.9300 . ?
C41 F2 1.256(18) . ?
C41 F5 1.30(2) . ?
C41 F6 1.262(17) . ?
C42 H42 0.9300 . ?
C42 N1 1.346(12) . ?
C42 N3 1.290(12) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 N3 1.365(12) . ?
C48 H48 0.9300 . ?
C48 C50 1.369(13) . ?
C50 H50 0.9300 . ?
Ir1 N1 2.039(7) . ?
Ir1 N2 2.064(8) . ?
Ir1 P1 2.962(3) . ?
Ir1 S1 2.516(2) . ?
Ir1 S2 2.539(3) . ?
O1 P1 1.594(7) . ?
O2 P1 1.616(7) . ?
P1 S1 1.967(4) . ?
P1 S2 1.973(3) . ?

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
C8 C1 H1 119.3(8) . . ?
C33 C1 H1 119.3(8) . . ?
C33 C1 C8 121.4(12) . . ?
C20 C2 H2 119.0(8) . . ?
C21 C2 H2 119.0(7) . . ?
C21 C2 C20 122.1(12) . . ?
C30 C3 C22 117.1(11) . . ?
C40 C3 C22 121.3(9) . . ?
C40 C3 C30 121.5(10) . . ?
C36 C4 H4 120.9(11) . . ?
C44 C4 H4 120.9(12) . . ?
C44 C4 C36 118.3(18) . . ?
C27 C5 C15 125.2(9) . . ?
C47 C5 C15 119.5(10) . . ?
C47 C5 C27 115.2(9) . . ?
F1 C6 C35 111.5(11) . . ?
F3 C6 C35 114.2(12) . . ?
F3 C6 F1 100.6(12) . . ?
F4 C6 C35 117.1(10) . . ?
F4 C6 F1 105.1(14) . . ?
F4 C6 F3 106.6(13) . . ?
C39 C7 C23 121.6(11) . . ?
C41 C7 C23 120.8(12) . . ?
C41 C7 C39 117.6(12) . . ?
H8 C8 C1 121.5(8) . . ?
C22 C8 C1 116.9(12) . . ?
C22 C8 H8 121.5(7) . . ?
C46 C9 H9 119.0(8) . . ?
C47 C9 H9 119.0(7) . . ?
C47 C9 C46 122.1(13) . . ?
C23 C10 C12 117.1(9) . . ?
Ir1 C10 C12 115.4(7) . . ?
Ir1 C10 C23 127.3(7) . . ?
C43 C11 H11 120.1(9) . . ?
C49 C11 H11 120.1(7) . . ?
C49 C11 C43 119.7(13) . . ?
C16 C12 C10 115.4(9) . . ?
C19 C12 C10 119.6(9) . . ?
C19 C12 C16 124.2(10) . . ?
C37 C13 C14 122.6(11) . . ?
C38 C13 C14 116.9(11) . . ?
C38 C13 C37 120.5(10) . . ?
H14 C14 C13 120.3(7) . . ?
C21 C14 C13 119.5(12) . . ?
C21 C14 H14 120.3(8) . . ?
H15 C15 C5 120.5(6) . . ?
C28 C15 C5 119.0(12) . . ?
C28 C15 H15 120.5(8) . . ?
C49 C16 C12 128.5(9) . . ?
N2 C16 C12 113.2(8) . . ?
N2 C16 C49 118.1(9) . . ?
N2 C17 H17 118.2(6) . . ?
N4 C17 H17 118.2(6) . . ?
N4 C17 N2 123.5(10) . . ?
C31 C18 H18 118.2(5) . . ?
C35 C18 H18 118.2(5) . . ?
C35 C18 C31 123.7(8) . . ?
H19 C19 C12 119.1(7) . . ?
C39 C19 C12 121.9(11) . . ?
C39 C19 H19 119.1(7) . . ?
H20 C20 C2 119.5(8) . . ?
C38 C20 C2 121.1(11) . . ?
C38 C20 H20 119.5(6) . . ?
C14 C21 C2 121.5(11) . . ?
H21 C21 C2 119.3(7) . . ?
H21 C21 C14 119.3(8) . . ?
C8 C22 C3 126.7(11) . . ?
O2 C22 C3 119.9(9) . . ?
O2 C22 C8 113.3(10) . . ?
C10 C23 C7 122.2(10) . . ?
H23 C23 C7 118.9(6) . . ?
H23 C23 C10 118.9(6) . . ?
C49 C24 C26 119.2(11) . . ?
N4 C24 C26 119.6(11) . . ?
N4 C24 C49 121.3(9) . . ?
C45 C25 C40 122.4(9) . . ?
O1 C25 C40 119.1(8) . . ?
O1 C25 C45 118.4(8) . . ?
H26 C26 C24 119.3(8) . . ?
C29 C26 C24 121.5(12) . . ?
C29 C26 H26 119.3(7) . . ?
C32 C27 C5 127.0(8) . . ?
N1 C27 C5 118.2(8) . . ?
N1 C27 C32 114.8(8) . . ?
H28 C28 C15 119.6(9) . . ?
C46 C28 C15 120.8(12) . . ?
C46 C28 H28 119.6(7) . . ?
H29 C29 C26 120.1(7) . . ?
C43 C29 C26 119.8(11) . . ?
C43 C29 H29 120.1(8) . . ?
C33 C30 C3 117.5(13) . . ?
C36 C30 C3 121.0(12) . . ?
C36 C30 C33 121.4(13) . . ?
C32 C31 C18 116.9(8) . . ?
Ir1 C31 C18 128.8(6) . . ?
Ir1 C31 C32 114.3(6) . . ?
C31 C32 C27 113.3(8) . . ?
C50 C32 C27 127.3(9) . . ?
C50 C32 C31 118.9(8) . . ?
C30 C33 C1 119.9(12) . . ?
C34 C33 C1 123.1(15) . . ?
C34 C33 C30 117.0(16) . . ?
H34 C34 C33 120.4(11) . . ?
C44 C34 C33 119.2(19) . . ?
C44 C34 H34 120.4(12) . . ?
C18 C35 C6 120.4(9) . . ?
C48 C35 C6 120.3(10) . . ?
C48 C35 C18 119.0(9) . . ?
C30 C36 C4 119.3(15) . . ?
H36 C36 C4 120.3(11) . . ?
H36 C36 C30 120.3(8) . . ?
H37 C37 C13 119.1(7) . . ?
C45 C37 C13 121.9(11) . . ?
C45 C37 H37 119.1(7) . . ?
C20 C38 C13 118.8(9) . . ?
C40 C38 C13 116.2(9) . . ?
C40 C38 C20 124.8(9) . . ?
C19 C39 C7 117.1(11) . . ?
H39 C39 C7 121.5(7) . . ?
H39 C39 C19 121.5(7) . . ?
C25 C40 C3 118.5(8) . . ?
C38 C40 C3 120.8(8) . . ?
C38 C40 C25 120.7(9) . . ?
F2 C41 C7 115.1(13) . . ?
F5 C41 C7 115.1(15) . . ?
F5 C41 F2 98.7(18) . . ?
F6 C41 C7 116.8(16) . . ?
F6 C41 F2 103.1(16) . . ?
F6 C41 F5 105.8(15) . . ?
N1 C42 H42 116.6(6) . . ?
N3 C42 H42 116.6(6) . . ?
N3 C42 N1 126.7(9) . . ?
C29 C43 C11 121.2(13) . . ?
H43 C43 C11 119.4(9) . . ?
H43 C43 C29 119.4(8) . . ?
C34 C44 C4 124.3(19) . . ?
H44 C44 C4 117.8(12) . . ?
H44 C44 C34 117.8(12) . . ?
C37 C45 C25 118.0(10) . . ?
H45 C45 C25 121.0(6) . . ?
H45 C45 C37 121.0(7) . . ?
C28 C46 C9 119.4(11) . . ?
H46 C46 C9 120.3(8) . . ?
H46 C46 C28 120.3(7) . . ?
C9 C47 C5 118.8(10) . . ?
N3 C47 C5 122.7(9) . . ?
N3 C47 C9 118.5(10) . . ?
H48 C48 C35 119.7(6) . . ?
C50 C48 C35 120.6(9) . . ?
C50 C48 H48 119.7(6) . . ?
C16 C49 C11 125.7(10) . . ?
C24 C49 C11 118.1(10) . . ?
C24 C49 C16 116.0(10) . . ?
C48 C50 C32 120.8(9) . . ?
H50 C50 C32 119.6(6) . . ?
H50 C50 C48 119.6(6) . . ?
C31 Ir1 C10 94.3(4) . . ?
N1 Ir1 C10 95.8(3) . . ?
N1 Ir1 C31 80.3(3) . . ?
N2 Ir1 C10 79.4(3) . . ?
N2 Ir1 C31 93.9(3) . . ?
N2 Ir1 N1 172.3(3) . . ?
P1 Ir1 C10 134.4(3) . . ?
P1 Ir1 C31 130.1(2) . . ?
P1 Ir1 N1 84.1(2) . . ?
P1 Ir1 N2 103.6(2) . . ?
S1 Ir1 C10 94.3(3) . . ?
S1 Ir1 C31 171.2(2) . . ?
S1 Ir1 N1 96.8(2) . . ?
S1 Ir1 N2 89.6(2) . . ?
S1 Ir1 P1 41.08(8) . . ?
S2 Ir1 C10 172.8(3) . . ?
S2 Ir1 C31 91.5(3) . . ?
S2 Ir1 N1 89.5(2) . . ?
S2 Ir1 N2 95.9(2) . . ?
S2 Ir1 P1 41.15(7) . . ?
S2 Ir1 S1 80.16(8) . . ?
C42 N1 C27 119.0(8) . . ?
Ir1 N1 C27 115.6(6) . . ?
Ir1 N1 C42 125.4(7) . . ?
C17 N2 C16 120.6(9) . . ?
Ir1 N2 C16 115.8(6) . . ?
Ir1 N2 C17 123.3(7) . . ?
C47 N3 C42 116.8(9) . . ?
C24 N4 C17 119.5(9) . . ?
P1 O1 C25 119.2(6) . . ?
P1 O2 C22 116.8(6) . . ?
O1 P1 Ir1 150.2(2) . . ?
O2 P1 Ir1 107.3(3) . . ?
O2 P1 O1 102.5(3) . . ?
S1 P1 Ir1 57.19(9) . . ?
S1 P1 O1 115.0(3) . . ?
S1 P1 O2 106.8(3) . . ?
S2 P1 Ir1 57.85(10) . . ?
S2 P1 O1 109.8(3) . . ?
S2 P1 O2 110.9(3) . . ?
S2 P1 S1 111.38(16) . . ?
P1 S1 Ir1 81.74(11) . . ?
P1 S2 Ir1 81.00(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
C34 C44 0.0010 0.1853 -0.0001

####################################################################### 
# 
# 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_RP2
_database_code_depnum_ccdc_archive 'CCDC 1913550'
_audit_update_record             
;
2019-05-02 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2019-05-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5381)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C50 H28 F6 Ir N4 O2 P S2'
_chemical_formula_sum            'C50 H28 F6 Ir N4 O2 P S2'
_chemical_formula_weight         1118.12
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ir -1.30390 7.98110 27.30490 16.72960 15.61150 5.83377 1.59279 8.86553 0.41792
45.00110 11.4722003937
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           ' P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2

_symmetry_Int_Tables_number      19
_cell_length_a                   11.0991(11)
_cell_length_b                   15.4078(16)
_cell_length_c                   31.051(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5310.1(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8350
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.25
_cell_measurement_theta_min      2.26
_exptl_absorpt_coefficient_mu    2.683
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6175
_exptl_absorpt_correction_type   none

_exptl_crystal_density_diffrn    1.3985
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_colour            red
_exptl_crystal_size_min          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_max          ?
_exptl_crystal_F_000             2197.3096
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6759
_diffrn_reflns_theta_full        27.5368
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.31
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              0
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              40
_reflns_limit_l_min              0
_reflns_number_gt                5413
_reflns_number_total             6759
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.34A (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  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.2199
_refine_diff_density_min         -1.2423
_refine_diff_density_rms         0.1761
_refine_ls_d_res_high            0.7687
_refine_ls_d_res_low             15.5254
_refine_ls_goodness_of_fit_ref   1.0186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     595
_refine_ls_number_reflns         6759
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      1.0174
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0985P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1479
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C28, C46
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F4, C40
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(F6) \\sim Ueq, Uanis(C40) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C17(H17), C19(H19), C21(H21), C22(H22), C23(H23), C26(H26), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C37(H37), C38(H38), C39(H39),
 C43(H43), C45(H45), C46(H46), C48(H48), C49(H49)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.9396(11) 0.6825(8) 0.6747(4) 0.063(3) Uani 1.000000 . .
H1 H 0.9570(11) 0.6684(8) 0.6463(4) 0.076(4) Uiso 1.000000 R .
C2 C 0.9179(10) 0.7874(8) 0.7320(5) 0.062(3) Uani 1.000000 . .
C3 C 0.7322(12) 0.4332(9) 0.7927(4) 0.065(3) Uani 1.000000 . .
H3 H 0.6706(12) 0.3958(9) 0.7844(4) 0.078(4) Uiso 1.000000 R .
C4 C 0.4919(9) 0.2403(7) 0.6786(4) 0.048(2) Uani 1.000000 . .
C5 C 0.4477(11) 0.1561(8) 0.6855(4) 0.062(3) Uani 1.000000 . .
H5 H 0.4059(11) 0.1435(8) 0.7107(4) 0.074(3) Uiso 1.000000 R .
C6 C 0.4307(11) 0.3189(8) 0.7505(4) 0.061(3) Uani 1.000000 . .
C7 C 0.7757(10) 0.3162(7) 0.4986(4) 0.050(2) Uani 1.000000 . .
C8 C 0.6377(14) 0.2964(13) 0.4246(5) 0.091(5) Uani 1.000000 . .
H8 H 0.5934(14) 0.2929(13) 0.3993(5) 0.109(6) Uiso 1.000000 R .
C9 C 0.7588(15) 0.2741(11) 0.4249(5) 0.086(5) Uani 1.000000 . .
H9 H 0.7937(15) 0.2513(11) 0.4001(5) 0.103(6) Uiso 1.000000 R .
C10 C 0.8249(12) 0.2849(10) 0.4597(4) 0.072(4) Uani 1.000000 . .
H10 H 0.9066(12) 0.2715(10) 0.4586(4) 0.086(4) Uiso 1.000000 R .
C11 C 0.7702(10) 0.5046(7) 0.7660(4) 0.052(3) Uani 1.000000 . .
C12 C 0.9258(10) 0.5419(9) 0.8157(4) 0.061(3) Uani 1.000000 . .
C13 C 0.8513(10) 0.7454(8) 0.8027(4) 0.060(3) Uani 1.000000 . .
H13 H 0.8282(10) 0.7023(8) 0.8219(4) 0.072(4) Uiso 1.000000 R .
C14 C 0.5835(12) 0.3236(9) 0.4622(4) 0.072(4) Uani 1.000000 . .
H14 H 0.5004(12) 0.3315(9) 0.4632(4) 0.087(4) Uiso 1.000000 R .
C15 C 1.0314(13) 0.5896(11) 0.8264(5) 0.083(5) Uani 1.000000 . .
H15 H 1.0564(13) 0.6351(11) 0.8089(5) 0.100(6) Uiso 1.000000 R .
C16 C 0.4625(10) 0.4174(7) 0.5922(3) 0.047(2) Uani 1.000000 . .
C17 C 0.4260(17) 0.2456(10) 0.7779(4) 0.085(5) Uani 1.000000 . .
H17 H 0.4517(17) 0.1916(10) 0.7682(4) 0.101(6) Uiso 1.000000 R .
C18 C 0.6087(10) 0.3724(7) 0.5395(3) 0.046(2) Uani 1.000000 . .
C19 C 0.8867(12) 0.8972(11) 0.7859(7) 0.096(5) Uani 1.000000 . .
H19 H 0.8917(12) 0.9544(11) 0.7952(7) 0.115(6) Uiso 1.000000 R .
C20 C 0.5492(8) 0.2626(6) 0.6392(3) 0.041(2) Uani 1.000000 . .
C21 C 0.7999(10) 0.3450(8) 0.5688(4) 0.059(3) Uani 1.000000 . .
H21 H 0.8487(10) 0.3464(8) 0.5931(4) 0.071(3) Uiso 1.000000 R .
C22 C 0.9592(19) 0.4602(12) 0.8802(5) 0.097(6) Uani 1.000000 . .
H22 H 0.9335(19) 0.4178(12) 0.8995(5) 0.116(7) Uiso 1.000000 R .
C23 C 0.4661(10) 0.4686(8) 0.7067(4) 0.051(3) Uani 1.000000 . .
H23 H 0.4828(10) 0.5197(8) 0.6920(4) 0.061(3) Uiso 1.000000 R .
F6 F 0.1108(15) 0.5712(11) 0.5602(6) 0.172(5) Uani 1.000000 . U
C25 C 0.9110(10) 0.6154(8) 0.7048(4) 0.059(3) Uani 1.000000 . .
C26 C 0.9139(13) 0.8756(11) 0.7441(6) 0.096(5) Uani 1.000000 . .
H26 H 0.9295(13) 0.9188(11) 0.7239(6) 0.115(6) Uiso 1.000000 R .
C27 C 0.5247(9) 0.1115(7) 0.6179(4) 0.056(3) Uani 1.000000 . .
C28 C 1.0948(17) 0.5688(14) 0.8616(5) 0.103(5) Uani 1.000000 . U
H28 H 1.1657(17) 0.5989(14) 0.8671(5) 0.123(6) Uiso 1.000000 R .
C29 C 0.5688(10) 0.1950(7) 0.6094(4) 0.052(3) Uani 1.000000 . .
H29 H 0.6110(10) 0.2058(7) 0.5841(4) 0.063(3) Uiso 1.000000 R .
C30 C 0.9414(13) 0.7671(9) 0.6876(5) 0.076(4) Uani 1.000000 . .
H30 H 0.9575(13) 0.8110(9) 0.6679(5) 0.091(5) Uiso 1.000000 R .
C31 C 0.3521(9) 0.4520(7) 0.6032(4) 0.049(2) Uani 1.000000 . .
H31 H 0.3318(9) 0.4565(7) 0.6322(4) 0.058(3) Uiso 1.000000 R .
C32 C 0.7922(16) 0.4237(10) 0.8309(5) 0.083(4) Uani 1.000000 . .
H32 H 0.7659(16) 0.3817(10) 0.8502(5) 0.099(5) Uiso 1.000000 R .
C33 C 0.6548(10) 0.3399(8) 0.4996(4) 0.055(3) Uani 1.000000 . .
F3 F 0.4712(16) -0.0228(10) 0.5894(5) 0.195(8) Uani 1.000000 . .
C35 C 0.8933(17) 0.4758(10) 0.8421(4) 0.080(4) Uani 1.000000 . .
C36 C 0.3969(12) 0.3987(10) 0.7666(4) 0.069(3) Uani 1.000000 . .
C37 C 0.3522(16) 0.4083(13) 0.8089(6) 0.102(6) Uani 1.000000 . .
H37 H 0.3241(16) 0.4617(13) 0.8186(6) 0.122(7) Uiso 1.000000 R .
C38 C 0.4654(11) 0.0931(8) 0.6559(4) 0.062(3) Uani 1.000000 . .
H38 H 0.4375(11) 0.0371(8) 0.6611(4) 0.074(4) Uiso 1.000000 R .
C39 C 0.3010(14) 0.4761(16) 0.5282(5) 0.126(8) Uani 1.000000 . .
H39 H 0.2489(14) 0.4971(16) 0.5071(5) 0.151(10) Uiso 1.000000 R .
C40 C 0.1516(18) 0.5111(16) 0.5846(7) 0.107(5) Uani 1.000000 . U
C41 C 0.8888(8) 0.6343(6) 0.7477(4) 0.049(2) Uani 1.000000 . .
C42 C 0.4737(9) 0.3157(7) 0.7073(4) 0.048(2) Uani 1.000000 . .
C43 C 0.382(2) 0.2557(12) 0.8197(4) 0.101(6) Uani 1.000000 . .
H43 H 0.374(2) 0.2072(12) 0.8372(4) 0.122(8) Uiso 1.000000 R .
C44 C 0.8865(10) 0.7221(7) 0.7614(4) 0.057(3) Uani 1.000000 . .
C45 C 0.4112(16) 0.4398(14) 0.5181(5) 0.107(7) Uani 1.000000 . .
H45 H 0.4331(16) 0.4368(14) 0.4892(5) 0.128(8) Uiso 1.000000 R .
C46 C 1.0615(18) 0.5077(15) 0.8889(6) 0.106(6) Uani 1.000000 . U
H46 H 1.1064(18) 0.4969(15) 0.9136(6) 0.127(7) Uiso 1.000000 R .
C47 C 0.4897(9) 0.4080(8) 0.5480(3) 0.053(3) Uani 1.000000 . .
C48 C 0.8497(13) 0.8279(11) 0.8156(6) 0.088(5) Uani 1.000000 . .
H48 H 0.8251(13) 0.8417(11) 0.8434(6) 0.106(6) Uiso 1.000000 R .
C49 C 0.3513(17) 0.3363(13) 0.8356(5) 0.096(5) Uani 1.000000 . .
H49 H 0.3296(17) 0.3422(13) 0.8644(5) 0.116(6) Uiso 1.000000 R .
F1 F 0.540(2) 0.0707(8) 0.5467(4) 0.237(13) Uani 1.000000 . .
F4 F 0.0725(10) 0.4574(15) 0.5848(10) 0.272(14) Uani 1.000000 . U
C52 C 0.5433(13) 0.0429(9) 0.5862(5) 0.075(4) Uani 1.000000 . .
F5 F 0.1461(12) 0.5399(14) 0.6214(5) 0.199(9) Uani 1.000000 . .
F2 F 0.6414(14) -0.0005(10) 0.5898(5) 0.166(7) Uani 1.000000 . .
C55 C 0.2723(13) 0.4795(12) 0.5731(5) 0.086(5) Uani 1.000000 . .
C56 C 0.8620(10) 0.5585(7) 0.7770(4) 0.054(3) Uani 1.000000 . .
Ir1 Ir 0.59904(3) 0.38645(2) 0.632735(12) 0.04403(13) Uani 1.000000 . .
N1 N 0.4989(7) 0.3931(6) 0.6879(3) 0.0457(18) Uani 1.000000 . .
N2 N 0.4120(9) 0.4753(6) 0.7446(3) 0.057(2) Uani 1.000000 . .
N3 N 0.6797(7) 0.3690(5) 0.5743(3) 0.047(2) Uani 1.000000 . .
N4 N 0.8492(10) 0.3213(9) 0.5337(4) 0.079(4) Uani 1.000000 . .
O1 O 0.9057(7) 0.5313(5) 0.6892(2) 0.0574(18) Uani 1.000000 . .
O2 O 0.7086(6) 0.5171(5) 0.7273(2) 0.0508(17) Uani 1.000000 . .
P1 P 0.7736(2) 0.48892(19) 0.68286(10) 0.0491(6) Uani 1.000000 . .
S1 S 0.7859(3) 0.36196(17) 0.67808(9) 0.0525(6) Uani 1.000000 . .
S2 S 0.6787(3) 0.53889(18) 0.63543(11) 0.0572(6) Uani 1.000000 . .


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
C1 H1 0.9300 . ?
C1 C25 1.429(17) . ?
C1 C30 1.363(18) . ?
C2 C26 1.411(19) . ?
C2 C30 1.44(2) . ?
C2 C44 1.402(18) . ?
C3 H3 0.9300 . ?
C3 C11 1.440(17) . ?
C3 C32 1.37(2) . ?
C4 C5 1.404(16) . ?
C4 C20 1.423(14) . ?
C4 C42 1.477(15) . ?
C5 H5 0.9300 . ?
C5 C38 1.353(17) . ?
C6 C17 1.415(18) . ?
C6 C36 1.378(19) . ?
C6 C42 1.426(17) . ?
C7 C10 1.411(16) . ?
C7 C33 1.391(15) . ?
C7 N4 1.364(15) . ?
C8 H8 0.9300 . ?
C8 C9 1.39(2) . ?
C8 C14 1.378(19) . ?
C9 H9 0.9300 . ?
C9 C10 1.32(2) . ?
C10 H10 0.9300 . ?
C11 C56 1.358(15) . ?
C11 O2 1.396(13) . ?
C12 C15 1.42(2) . ?
C12 C35 1.36(2) . ?
C12 C56 1.419(16) . ?
C13 H13 0.9300 . ?
C13 C44 1.388(17) . ?
C13 C48 1.333(19) . ?
C14 H14 0.9300 . ?
C14 C33 1.428(17) . ?
C15 H15 0.9300 . ?
C15 C28 1.34(2) . ?
C16 C31 1.379(15) . ?
C16 C47 1.413(15) . ?
C16 Ir1 2.028(11) . ?
C17 H17 0.9300 . ?
C17 C43 1.39(2) . ?
C18 C33 1.431(14) . ?
C18 C47 1.454(14) . ?
C18 N3 1.338(13) . ?
C19 H19 0.9300 . ?
C19 C26 1.37(2) . ?
C19 C48 1.47(3) . ?
C20 C29 1.409(14) . ?
C20 Ir1 1.996(10) . ?
C21 H21 0.9300 . ?
C21 N3 1.395(13) . ?
C21 N4 1.272(15) . ?
C22 H22 0.9300 . ?
C22 C35 1.41(2) . ?
C22 C46 1.38(3) . ?
C23 H23 0.9300 . ?
C23 N1 1.353(14) . ?
C23 N2 1.326(14) . ?
F6 C40 1.28(2) . ?
C25 C41 1.387(16) . ?
C25 O1 1.385(14) . ?
C26 H26 0.9300 . ?
C27 C29 1.401(16) . ?
C27 C38 1.379(17) . ?
C27 C52 1.460(16) . ?
C28 H28 0.9300 . ?
C28 C46 1.32(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C31 C55 1.355(17) . ?
C32 H32 0.9300 . ?
C32 C35 1.42(2) . ?
F3 C52 1.294(19) . ?
C36 C37 1.411(19) . ?
C36 N2 1.375(17) . ?
C37 H37 0.9300 . ?
C37 C49 1.39(2) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C39 C45 1.380(19) . ?
C39 C55 1.43(2) . ?
C40 F4 1.21(3) . ?
C40 F5 1.23(2) . ?
C40 C55 1.47(2) . ?
C41 C44 1.419(15) . ?
C41 C56 1.509(16) . ?
C42 N1 1.365(14) . ?
C43 H43 0.9300 . ?
C43 C49 1.38(3) . ?
C45 H45 0.9300 . ?
C45 C47 1.364(17) . ?
C46 H46 0.9300 . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
F1 C52 1.300(19) . ?
C52 F2 1.283(18) . ?
Ir1 N1 2.043(8) . ?
Ir1 N3 2.041(9) . ?
Ir1 S1 2.535(3) . ?
Ir1 S2 2.511(3) . ?
O1 P1 1.617(8) . ?
O2 P1 1.617(8) . ?
P1 S1 1.967(4) . ?
P1 S2 1.967(4) . ?

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
C25 C1 H1 119.9(7) . . ?
C30 C1 H1 119.9(8) . . ?
C30 C1 C25 120.2(12) . . ?
C30 C2 C26 118.1(13) . . ?
C44 C2 C26 120.7(13) . . ?
C44 C2 C30 120.8(11) . . ?
C11 C3 H3 122.0(7) . . ?
C32 C3 H3 122.0(9) . . ?
C32 C3 C11 116.0(13) . . ?
C20 C4 C5 120.7(10) . . ?
C42 C4 C5 126.0(11) . . ?
C42 C4 C20 113.0(9) . . ?
H5 C5 C4 119.7(7) . . ?
C38 C5 C4 120.6(11) . . ?
C38 C5 H5 119.7(7) . . ?
C36 C6 C17 118.9(12) . . ?
C42 C6 C17 123.4(13) . . ?
C42 C6 C36 117.6(11) . . ?
C33 C7 C10 118.9(11) . . ?
N4 C7 C10 118.2(10) . . ?
N4 C7 C33 122.9(10) . . ?
C9 C8 H8 120.2(10) . . ?
C14 C8 H8 120.2(9) . . ?
C14 C8 C9 119.6(16) . . ?
H9 C9 C8 119.6(10) . . ?
C10 C9 C8 120.9(15) . . ?
C10 C9 H9 119.6(9) . . ?
C9 C10 C7 122.0(13) . . ?
H10 C10 C7 119.0(7) . . ?
H10 C10 C9 119.0(9) . . ?
C56 C11 C3 122.8(12) . . ?
O2 C11 C3 117.2(10) . . ?
O2 C11 C56 120.0(10) . . ?
C35 C12 C15 117.8(13) . . ?
C56 C12 C15 121.0(13) . . ?
C56 C12 C35 120.9(13) . . ?
C44 C13 H13 119.1(7) . . ?
C48 C13 H13 119.1(11) . . ?
C48 C13 C44 121.8(14) . . ?
H14 C14 C8 120.0(9) . . ?
C33 C14 C8 120.0(13) . . ?
C33 C14 H14 120.0(7) . . ?
H15 C15 C12 120.0(9) . . ?
C28 C15 C12 120.0(18) . . ?
C28 C15 H15 120.0(13) . . ?
C47 C16 C31 118.1(10) . . ?
Ir1 C16 C31 126.9(8) . . ?
Ir1 C16 C47 114.8(8) . . ?
H17 C17 C6 120.6(9) . . ?
C43 C17 C6 118.9(15) . . ?
C43 C17 H17 120.6(10) . . ?
C47 C18 C33 127.8(10) . . ?
N3 C18 C33 118.3(9) . . ?
N3 C18 C47 113.8(8) . . ?
C26 C19 H19 120.7(10) . . ?
C48 C19 H19 120.7(9) . . ?
C48 C19 C26 118.6(14) . . ?
C29 C20 C4 117.0(9) . . ?
Ir1 C20 C4 116.2(7) . . ?
Ir1 C20 C29 126.8(7) . . ?
N3 C21 H21 116.8(7) . . ?
N4 C21 H21 116.8(7) . . ?
N4 C21 N3 126.4(11) . . ?
C35 C22 H22 120.0(12) . . ?
C46 C22 H22 120.0(12) . . ?
C46 C22 C35 120.1(19) . . ?
N1 C23 H23 117.5(6) . . ?
N2 C23 H23 117.5(7) . . ?
N2 C23 N1 125.0(10) . . ?
C41 C25 C1 121.1(11) . . ?
O1 C25 C1 117.3(10) . . ?
O1 C25 C41 121.7(10) . . ?
C19 C26 C2 119.5(17) . . ?
H26 C26 C2 120.3(10) . . ?
H26 C26 C19 120.3(11) . . ?
C38 C27 C29 121.1(10) . . ?
C52 C27 C29 119.3(12) . . ?
C52 C27 C38 119.6(11) . . ?
H28 C28 C15 118.4(13) . . ?
C46 C28 C15 123(2) . . ?
C46 C28 H28 118.4(12) . . ?
C27 C29 C20 120.1(10) . . ?
H29 C29 C20 119.9(6) . . ?
H29 C29 C27 119.9(7) . . ?
C2 C30 C1 119.1(12) . . ?
H30 C30 C1 120.4(8) . . ?
H30 C30 C2 120.4(7) . . ?
H31 C31 C16 119.0(6) . . ?
C55 C31 C16 122.0(11) . . ?
C55 C31 H31 119.0(8) . . ?
H32 C32 C3 118.8(9) . . ?
C35 C32 C3 122.4(13) . . ?
C35 C32 H32 118.8(8) . . ?
C14 C33 C7 118.1(11) . . ?
C18 C33 C7 117.2(11) . . ?
C18 C33 C14 124.6(10) . . ?
C22 C35 C12 119.7(17) . . ?
C32 C35 C12 119.1(13) . . ?
C32 C35 C22 121.2(16) . . ?
C37 C36 C6 121.8(14) . . ?
N2 C36 C6 123.6(10) . . ?
N2 C36 C37 114.4(13) . . ?
H37 C37 C36 120.9(10) . . ?
C49 C37 C36 118.3(17) . . ?
C49 C37 H37 120.9(10) . . ?
C27 C38 C5 120.2(10) . . ?
H38 C38 C5 119.9(7) . . ?
H38 C38 C27 119.9(6) . . ?
C45 C39 H39 122.2(9) . . ?
C55 C39 H39 122.2(8) . . ?
C55 C39 C45 115.5(13) . . ?
F4 C40 F6 104(2) . . ?
F5 C40 F6 106(2) . . ?
F5 C40 F4 102(2) . . ?
C55 C40 F6 115(2) . . ?
C55 C40 F4 116(2) . . ?
C55 C40 F5 113.0(18) . . ?
C44 C41 C25 119.4(10) . . ?
C56 C41 C25 116.8(10) . . ?
C56 C41 C44 123.7(10) . . ?
C6 C42 C4 129.8(10) . . ?
N1 C42 C4 113.1(9) . . ?
N1 C42 C6 117.0(10) . . ?
H43 C43 C17 119.3(10) . . ?
C49 C43 C17 121.4(15) . . ?
C49 C43 H43 119.3(9) . . ?
C13 C44 C2 119.1(11) . . ?
C41 C44 C2 119.1(11) . . ?
C41 C44 C13 121.9(12) . . ?
H45 C45 C39 118.0(9) . . ?
C47 C45 C39 123.9(14) . . ?
C47 C45 H45 118.0(8) . . ?
C28 C46 C22 118.9(18) . . ?
H46 C46 C22 120.6(12) . . ?
H46 C46 C28 120.6(12) . . ?
C18 C47 C16 114.1(9) . . ?
C45 C47 C16 119.1(11) . . ?
C45 C47 C18 126.4(11) . . ?
C19 C48 C13 120.1(15) . . ?
H48 C48 C13 119.9(11) . . ?
H48 C48 C19 119.9(9) . . ?
C43 C49 C37 120.3(14) . . ?
H49 C49 C37 119.8(10) . . ?
H49 C49 C43 119.8(9) . . ?
F3 C52 C27 115.3(13) . . ?
F1 C52 C27 113.2(13) . . ?
F1 C52 F3 108.1(17) . . ?
F2 C52 C27 116.0(13) . . ?
F2 C52 F3 96.3(15) . . ?
F2 C52 F1 106.3(17) . . ?
C39 C55 C31 121.0(12) . . ?
C40 C55 C31 122.2(15) . . ?
C40 C55 C39 116.8(14) . . ?
C12 C56 C11 118.5(12) . . ?
C41 C56 C11 118.0(10) . . ?
C41 C56 C12 123.5(10) . . ?
C20 Ir1 C16 94.6(4) . . ?
N1 Ir1 C16 95.9(4) . . ?
N1 Ir1 C20 79.2(4) . . ?
N3 Ir1 C16 78.8(3) . . ?
N3 Ir1 C20 94.8(4) . . ?
N3 Ir1 N1 171.8(3) . . ?
S1 Ir1 C16 172.6(3) . . ?
S1 Ir1 C20 91.7(3) . . ?
S1 Ir1 N1 89.3(2) . . ?
S1 Ir1 N3 96.6(2) . . ?
S2 Ir1 C16 93.7(3) . . ?
S2 Ir1 C20 171.1(3) . . ?
S2 Ir1 N1 96.7(3) . . ?
S2 Ir1 N3 89.9(2) . . ?
S2 Ir1 S1 80.36(9) . . ?
C42 N1 C23 120.3(8) . . ?
Ir1 N1 C23 123.5(7) . . ?
Ir1 N1 C42 116.0(7) . . ?
C36 N2 C23 115.4(10) . . ?
C21 N3 C18 118.3(10) . . ?
Ir1 N3 C18 117.0(6) . . ?
Ir1 N3 C21 124.3(8) . . ?
C21 N4 C7 116.3(10) . . ?
P1 O1 C25 117.3(7) . . ?
P1 O2 C11 118.7(6) . . ?
O2 P1 O1 101.1(4) . . ?
S1 P1 O1 110.3(3) . . ?
S1 P1 O2 111.2(3) . . ?
S2 P1 O1 114.7(3) . . ?
S2 P1 O2 107.2(3) . . ?
S2 P1 S1 111.72(19) . . ?
P1 S1 Ir1 80.61(12) . . ?
P1 S2 Ir1 81.22(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
F6 0.0100
C40 0.0100

loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
C28 C46 0.0010 0.1697 -0.0001
C40 F4 0.0010 0.1386 -0.0003

####################################################################### 
# 
# 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_8HSP2
_database_code_depnum_ccdc_archive 'CCDC 1913549'
_audit_update_record             
;
2019-05-02 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2019-05-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5381)
;
_chemical_formula_moiety         'C50 H36 F6 Ir N4 O2 P S2'
_chemical_formula_sum            'C50 H36 F6 Ir N4 O2 P S2'
_chemical_formula_weight         1126.18
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ir -1.30390 7.98110 27.30490 16.72960 15.61150 5.83377 1.59279 8.86553 0.41792
45.00110 11.4722003937
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           ' P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z

_symmetry_Int_Tables_number      4
_cell_length_a                   9.0612(5)
_cell_length_b                   10.7892(6)
_cell_length_c                   25.3691(14)
_cell_angle_alpha                90
_cell_angle_beta                 97.7380(10)
_cell_angle_gamma                90
_cell_volume                     2457.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3699
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.53
_exptl_absorpt_coefficient_mu    2.899
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_crystal_density_diffrn    1.5218
_exptl_crystal_F_000             1114.6522
_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_min          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_max          ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.1001
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16988
_diffrn_reflns_theta_full        24.9920
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.62
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9227
_diffrn_measured_fraction_theta_max 0.9227
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.837
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              30
_reflns_limit_l_min              -30
_reflns_number_gt                6506
_reflns_number_total             7978
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         0.8561
_refine_diff_density_min         -0.7094
_refine_diff_density_rms         0.1025
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.028(10)
_refine_ls_d_res_high            0.8411
_refine_ls_d_res_low             12.5690
_refine_ls_goodness_of_fit_ref   0.9963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    64
_refine_ls_number_parameters     595
_refine_ls_number_reflns         7978
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      0.9910
_refine_ls_shift/su_max          0.0135
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0279P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0997
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C50-C62
 1.45 with sigma of 0.02
 H17a-H26a
 2 with sigma of 0.01
 H34-H41
 2 with sigma of 0.01
 H33-H47
 2 with sigma of 0.01
3. Rigid bond restraints
 F1, F2, F3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C13, C70
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F4, C51
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C4, C46
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C50, C62
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C17, C62
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C19, C56
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F1, C56
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F3, C56
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C40, C42, C41, C70, C13, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C57, C49
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C4, C26
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
F2 \\sim C56: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.001
Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C4) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C46)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F3) \\sim Ueq, Uanis(F1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C17(H17a,H17b), C26(H26a,H26b), C45(H45a,H45b), C46(H46a,H46b), C48(H48a,
 H48b), C50(H50a,H50b), C62(H62a,H62b), C4(H4a,H4b)
5.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C18(H18), C21(H21), C22(H22), C25(H25), C33(H33),
 C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C41(H41), C47(H47), C49(H49),
  C57(H57), C59(H59), C70(H70), C5(H5), C13(H13)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Ir01 Ir 0.25055(3) 0.439123(7) 0.196454(10) 0.04691(10) Uani 1.000000 . . .
N3 N 0.4285(7) 0.3511(6) 0.1711(3) 0.0531(18) Uani 1.000000 . . .
C2 C 0.1926(9) 0.2736(7) 0.3905(4) 0.055(2) Uani 1.000000 . . .
O2 O 0.1403(6) 0.2688(4) 0.3352(2) 0.0582(16) Uani 1.000000 . . .
P1 P 0.2628(2) 0.27997(15) 0.29579(9) 0.0555(6) Uani 1.000000 . . .
S1 S 0.1673(3) 0.22801(14) 0.22457(11) 0.0651(7) Uani 1.000000 . . .
S2 S 0.3524(2) 0.44549(16) 0.29428(7) 0.0614(5) Uani 1.000000 . . .
N1 N 0.0719(7) 0.5397(6) 0.2138(3) 0.0526(18) Uani 1.000000 . . .
C8 C 0.2568(10) 0.1686(7) 0.4150(3) 0.053(2) Uani 1.000000 . . .
C9 C 0.3470(10) 0.0671(8) 0.3360(5) 0.061(3) Uani 1.000000 . . .
C10 C 0.2702(12) 0.0560(7) 0.3821(4) 0.050(3) Uani 1.000000 . . .
C11 C 0.3114(11) -0.1465(8) 0.3217(5) 0.065(3) Uani 1.000000 . . .
H11 H 0.3331(11) -0.2169(8) 0.3030(5) 0.078(4) Uiso 1.000000 R . .
C12 C 0.3664(9) -0.0314(8) 0.3062(3) 0.055(3) Uani 1.000000 . . .
H12 H 0.4145(9) -0.0247(8) 0.2762(3) 0.066(4) Uiso 1.000000 R . .
O1 O 0.3908(6) 0.1870(4) 0.3228(2) 0.0601(16) Uani 1.000000 . . .
C14 C 0.2341(12) -0.1595(8) 0.3596(4) 0.058(3) Uani 1.000000 . . .
C15 C 0.3144(9) 0.6110(7) 0.1789(3) 0.048(2) Uani 1.000000 . . .
C16 C 0.2119(8) -0.0612(10) 0.3920(3) 0.0567(18) Uani 1.000000 . . .
C17 C 0.1060(10) -0.0693(9) 0.4347(4) 0.094(3) Uani 1.000000 . U .
H17a H 0.1579(10) -0.0426(9) 0.4687(4) 0.113(4) Uiso 1.000000 DR . .
H17b H 0.0218(10) -0.0145(9) 0.4252(4) 0.113(4) Uiso 1.000000 R . .
C18 C 0.0362(8) 0.4466(9) 0.0928(3) 0.0559(18) Uani 1.000000 . . .
H18 H -0.0298(8) 0.4875(9) 0.1119(3) 0.067(2) Uiso 1.000000 R . .
C19 C -0.0043(10) 0.4253(9) 0.0417(4) 0.066(2) Uani 1.000000 . U .
C20 C 0.1722(8) 0.4108(6) 0.1189(3) 0.047(2) Uani 1.000000 . . .
C21 C 0.0889(12) 0.3668(8) 0.0121(4) 0.080(3) Uani 1.000000 . . .
H21 H 0.0590(12) 0.3497(8) -0.0237(4) 0.096(4) Uiso 1.000000 R . .
C22 C 0.2282(11) 0.3868(7) 0.4713(4) 0.071(3) Uani 1.000000 . . .
H22 H 0.2142(11) 0.4585(7) 0.4903(4) 0.086(3) Uiso 1.000000 R . .
C23 C 0.3002(10) 0.2908(7) 0.4963(4) 0.058(2) Uani 1.000000 . . .
C24 C 0.3195(11) 0.1795(7) 0.4680(4) 0.064(3) Uani 1.000000 . . .
C25 C 0.1747(10) 0.3818(7) 0.4184(5) 0.071(3) Uani 1.000000 . . .
H25 H 0.1269(10) 0.4499(7) 0.4013(5) 0.085(4) Uiso 1.000000 R . .
C26 C 0.4207(11) 0.0803(8) 0.4964(5) 0.097(3) Uani 1.000000 . U .
H26a H 0.3670(11) 0.0022(8) 0.4933(5) 0.116(4) Uiso 1.000000 DR . .
H26b H 0.5062(11) 0.0711(8) 0.4775(5) 0.116(4) Uiso 1.000000 R . .
N4 N 0.6797(9) 0.2856(6) 0.1880(4) 0.085(3) Uani 1.000000 . . .
C28 C 0.4157(9) 0.3113(7) 0.1216(4) 0.053(2) Uani 1.000000 . . .
C29 C 0.4654(12) 0.7595(8) 0.1405(4) 0.069(3) Uani 1.000000 . . .
C30 C 0.2085(9) 0.7049(7) 0.1854(3) 0.053(2) Uani 1.000000 . . .
C31 C 0.0816(10) 0.6654(8) 0.2089(4) 0.062(3) Uani 1.000000 . . .
C32 C 0.2720(9) 0.3448(7) 0.0898(3) 0.049(2) Uani 1.000000 . . .
C33 C 0.2280(10) 0.3332(7) 0.0360(4) 0.074(3) Uani 1.000000 . . .
H33 H 0.2954(10) 0.3013(7) 0.0149(4) 0.088(4) Uiso 1.000000 DR . .
C34 C 0.2382(12) 0.8260(7) 0.1648(4) 0.075(3) Uani 1.000000 . . .
H34 H 0.1680(12) 0.8883(7) 0.1663(4) 0.090(4) Uiso 1.000000 DR . .
C35 C 0.4418(10) 0.6419(7) 0.1567(3) 0.056(2) Uani 1.000000 . . .
H35 H 0.5121(10) 0.5809(7) 0.1528(3) 0.067(3) Uiso 1.000000 R . .
C36 C -0.0500(9) 0.4891(8) 0.2323(4) 0.074(3) Uani 1.000000 . . .
H36 H -0.0539(9) 0.4032(8) 0.2347(4) 0.088(4) Uiso 1.000000 R . .
C37 C 0.5608(10) 0.3410(8) 0.2029(4) 0.075(3) Uani 1.000000 . . .
H37 H 0.5688(10) 0.3746(8) 0.2369(4) 0.090(4) Uiso 1.000000 R . .
C38 C 0.6662(11) 0.2386(8) 0.1383(4) 0.065(3) Uani 1.000000 . . .
C39 C 0.3613(13) 0.8522(8) 0.1439(4) 0.078(3) Uani 1.000000 . . .
H39 H 0.3773(13) 0.9317(8) 0.1317(4) 0.094(4) Uiso 1.000000 R . .
C40 C -0.1459(11) 0.6814(9) 0.2490(4) 0.080(3) Uani 1.000000 . U .
C41 C -0.0212(12) 0.8692(8) 0.2381(4) 0.095(3) Uani 1.000000 . U .
H41 H 0.0554(12) 0.9154(8) 0.2268(4) 0.114(4) Uiso 1.000000 DR . .
C42 C -0.0276(10) 0.7429(8) 0.2314(4) 0.068(2) Uani 1.000000 . U .
C43 C 0.5354(9) 0.2438(7) 0.1044(4) 0.057(2) Uani 1.000000 . . .
N2 N -0.1610(8) 0.5516(7) 0.2467(3) 0.086(3) Uani 1.000000 . . .
C45 C 0.1693(13) -0.2854(8) 0.3691(5) 0.083(3) Uani 1.000000 . . .
H45a H 0.1241(13) -0.3181(8) 0.3351(5) 0.100(4) Uiso 1.000000 R . .
H45b H 0.2507(13) -0.3403(8) 0.3824(5) 0.100(4) Uiso 1.000000 R . .
C46 C 0.3840(14) 0.1768(8) 0.5823(5) 0.094(3) Uani 1.000000 . U .
H46a H 0.4295(14) 0.1859(8) 0.6190(5) 0.112(4) Uiso 1.000000 R . .
H46b H 0.2869(14) 0.1388(8) 0.5821(5) 0.112(4) Uiso 1.000000 R . .
C47 C 0.5313(11) 0.1750(7) 0.0566(4) 0.072(3) Uani 1.000000 . . .
H47 H 0.4405(11) 0.1668(7) 0.0350(4) 0.086(3) Uiso 1.000000 DR . .
C48 C 0.3683(14) 0.2984(8) 0.5564(4) 0.094(4) Uani 1.000000 . . .
H48a H 0.4654(14) 0.3375(8) 0.5591(4) 0.113(5) Uiso 1.000000 R . .
H48b H 0.3050(14) 0.3503(8) 0.5751(4) 0.113(5) Uiso 1.000000 R . .
C49 C 0.6517(14) 0.1210(8) 0.0411(5) 0.096(4) Uani 1.000000 . U .
H49 H 0.6457(14) 0.0799(8) 0.0087(5) 0.116(4) Uiso 1.000000 R . .
C50 C 0.0589(17) -0.2905(8) 0.4058(6) 0.125(5) Uani 1.000000 D U .
H50a H -0.0387(17) -0.2996(8) 0.3852(6) 0.151(6) Uiso 1.000000 R . .
H50b H 0.0775(17) -0.3640(8) 0.4277(6) 0.151(6) Uiso 1.000000 R . .
C51 C 0.5986(19) 0.7936(9) 0.1176(5) 0.112(4) Uani 1.000000 . U .
F5 F 0.5722(10) 0.8160(5) 0.0666(3) 0.171(5) Uani 1.000000 . . .
C56 C -0.1491(16) 0.4471(11) 0.0166(6) 0.150(3) Uani 1.000000 . U .
C57 C 0.7910(13) 0.1284(8) 0.0762(5) 0.091(3) Uani 1.000000 . U .
H57 H 0.8777(13) 0.0960(8) 0.0658(5) 0.109(4) Uiso 1.000000 R . .
F4 F 0.7028(11) 0.7049(5) 0.1229(5) 0.170(5) Uani 1.000000 . U .
C59 C 0.7940(12) 0.1817(8) 0.1231(5) 0.075(3) Uani 1.000000 . . .
H59 H 0.8821(12) 0.1818(8) 0.1466(5) 0.090(4) Uiso 1.000000 R . .
F6 F 0.6721(10) 0.8874(5) 0.1380(4) 0.160(4) Uani 1.000000 . . .
C62 C 0.056(2) -0.1889(9) 0.4389(7) 0.142(5) Uani 1.000000 D U .
H62a H 0.105(2) -0.2173(9) 0.4731(7) 0.170(6) Uiso 1.000000 R . .
H62b H -0.048(2) -0.1797(9) 0.4432(7) 0.170(6) Uiso 1.000000 R . .
F3 F -0.1363(11) 0.5388(5) -0.0255(6) 0.218(5) Uani 1.000000 . U .
C70 C -0.1291(12) 0.9247(9) 0.2616(6) 0.126(4) Uani 1.000000 . U .
H70 H -0.1210(12) 1.0100(9) 0.2665(6) 0.151(5) Uiso 1.000000 R . .
C4 C 0.4764(17) 0.1003(9) 0.5535(5) 0.125(4) Uani 1.000000 . U .
H4a H 0.4881(17) 0.0202(9) 0.5709(5) 0.150(4) Uiso 1.000000 R . .
H4b H 0.5744(17) 0.1379(9) 0.5561(5) 0.150(4) Uiso 1.000000 R . .
C5 C -0.2569(13) 0.7439(9) 0.2719(5) 0.098(3) Uani 1.000000 . U .
H5 H -0.3361(13) 0.6998(9) 0.2824(5) 0.118(4) Uiso 1.000000 R . .
F1 F -0.2454(9) 0.4915(5) 0.0407(4) 0.206(5) Uani 1.000000 . U 1
F2 F -0.2145(9) 0.3719(5) -0.0188(4) 0.151(3) Uani 1.000000 . U .
C13 C -0.2495(14) 0.8681(9) 0.2789(8) 0.140(5) Uani 1.000000 . U .
H13 H -0.3209(14) 0.9121(9) 0.2944(8) 0.168(6) Uiso 1.000000 R . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir01 N3 2.048(7) . ?
Ir01 S1 2.5321(18) . ?
Ir01 S2 2.5295(18) . ?
Ir01 N1 2.045(7) . ?
Ir01 C15 2.010(7) . ?
Ir01 C20 2.024(8) . ?
N3 C28 1.316(11) . ?
N3 C37 1.356(11) . ?
C2 O2 1.421(11) . ?
C2 C8 1.383(11) . ?
C2 C25 1.386(12) . ?
O2 P1 1.595(6) . ?
P1 S1 1.976(3) . ?
P1 S2 1.964(2) . ?
P1 O1 1.614(6) . ?
N1 C31 1.366(10) . ?
N1 C36 1.370(10) . ?
C8 C10 1.488(11) . ?
C8 C24 1.392(12) . ?
C9 C10 1.443(14) . ?
C9 C12 1.329(13) . ?
C9 O1 1.407(10) . ?
C10 C16 1.406(12) . ?
C11 H11 0.9300 . ?
C11 C12 1.413(12) . ?
C11 C14 1.271(15) . ?
C12 H12 0.9300 . ?
C14 C16 1.375(13) . ?
C14 C45 1.512(13) . ?
C15 C30 1.421(11) . ?
C15 C35 1.392(12) . ?
C16 C17 1.542(11) . ?
C17 H17a 0.9700 . ?
C17 H17b 0.9700 . ?
C17 C62 1.376(14) . ?
C18 H18 0.9300 . ?
C18 C19 1.319(11) . ?
C18 C20 1.374(10) . ?
C19 C21 1.360(13) . ?
C19 C56 1.399(14) . ?
C20 C32 1.432(11) . ?
C21 H21 0.9300 . ?
C21 C33 1.371(12) . ?
C22 H22 0.9300 . ?
C22 C23 1.337(12) . ?
C22 C25 1.365(14) . ?
C23 C24 1.422(11) . ?
C23 C48 1.569(14) . ?
C24 C26 1.526(12) . ?
C25 H25 0.9300 . ?
C26 H26a 0.9700 . ?
C26 H26b 0.9700 . ?
C26 C4 1.483(16) . ?
N4 C37 1.330(11) . ?
N4 C38 1.349(13) . ?
C28 C32 1.482(12) . ?
C28 C43 1.423(11) . ?
C29 C35 1.359(11) . ?
C29 C39 1.386(13) . ?
C29 C51 1.456(17) . ?
C30 C31 1.428(12) . ?
C30 C34 1.445(11) . ?
C31 C42 1.469(12) . ?
C32 C33 1.374(12) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C34 C39 1.328(13) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C36 N2 1.304(10) . ?
C37 H37 0.9300 . ?
C38 C43 1.369(13) . ?
C38 C59 1.409(14) . ?
C39 H39 0.9300 . ?
C40 C42 1.386(13) . ?
C40 N2 1.407(11) . ?
C40 C5 1.401(14) . ?
C41 H41 0.9300 . ?
C41 C42 1.374(12) . ?
C41 C70 1.351(13) . ?
C43 C47 1.417(12) . ?
C45 H45a 0.9700 . ?
C45 H45b 0.9700 . ?
C45 C50 1.455(15) . ?
C46 H46a 0.9700 . ?
C46 H46b 0.9700 . ?
C46 C48 1.466(13) . ?
C46 C4 1.443(15) . ?
C47 H47 0.9300 . ?
C47 C49 1.342(14) . ?
C48 H48a 0.9700 . ?
C48 H48b 0.9700 . ?
C49 H49 0.9300 . ?
C49 C57 1.446(16) . ?
C50 H50a 0.9700 . ?
C50 H50b 0.9700 . ?
C50 C62 1.384(13) . ?
C51 F5 1.306(15) . ?
C51 F4 1.339(15) . ?
C51 F6 1.282(13) . ?
C56 F3 1.471(18) . ?
C56 F1 1.229(18) . ?
C56 F2 1.292(13) . ?
C57 H57 0.9300 . ?
C57 C59 1.318(15) . ?
C59 H59 0.9300 . ?
C62 H62a 0.9700 . ?
C62 H62b 0.9700 . ?
C70 H70 0.9300 . ?
C70 C13 1.373(17) . ?
C4 H4a 0.9700 . ?
C4 H4b 0.9700 . ?
C5 H5 0.9300 . ?
C5 C13 1.352(13) . ?
C13 H13 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ir01 N3 87.06(18) . . ?
S2 Ir01 N3 97.0(2) . . ?
S2 Ir01 S1 80.28(7) . . ?
N1 Ir01 N3 173.2(3) . . ?
N1 Ir01 S1 98.16(19) . . ?
N1 Ir01 S2 88.24(19) . . ?
C15 Ir01 N3 95.5(3) . . ?
C15 Ir01 S1 176.2(2) . . ?
C15 Ir01 S2 96.6(2) . . ?
C15 Ir01 N1 79.5(3) . . ?
C20 Ir01 N3 79.2(3) . . ?
C20 Ir01 S1 93.39(19) . . ?
C20 Ir01 S2 172.84(19) . . ?
C20 Ir01 N1 96.0(3) . . ?
C20 Ir01 C15 89.9(3) . . ?
C28 N3 Ir01 118.6(6) . . ?
C37 N3 Ir01 121.3(6) . . ?
C37 N3 C28 119.9(8) . . ?
C8 C2 O2 118.7(7) . . ?
C25 C2 O2 119.2(8) . . ?
C25 C2 C8 122.1(9) . . ?
P1 O2 C2 116.6(5) . . ?
S1 P1 O2 107.1(3) . . ?
S2 P1 O2 113.9(2) . . ?
S2 P1 S1 111.80(13) . . ?
O1 P1 O2 102.0(3) . . ?
O1 P1 S1 114.4(2) . . ?
O1 P1 S2 107.3(2) . . ?
P1 S1 Ir01 83.79(8) . . ?
P1 S2 Ir01 84.11(9) . . ?
C31 N1 Ir01 116.4(6) . . ?
C36 N1 Ir01 124.1(5) . . ?
C36 N1 C31 119.5(7) . . ?
C10 C8 C2 118.4(8) . . ?
C24 C8 C2 117.2(7) . . ?
C24 C8 C10 123.9(7) . . ?
C12 C9 C10 120.7(9) . . ?
O1 C9 C10 116.8(8) . . ?
O1 C9 C12 122.4(10) . . ?
C9 C10 C8 118.2(8) . . ?
C16 C10 C8 124.9(8) . . ?
C16 C10 C9 116.9(7) . . ?
C12 C11 H11 118.0(6) . . ?
C14 C11 H11 118.0(6) . . ?
C14 C11 C12 123.9(9) . . ?
C11 C12 C9 117.7(8) . . ?
H12 C12 C9 121.1(6) . . ?
H12 C12 C11 121.1(6) . . ?
C9 O1 P1 117.6(5) . . ?
C16 C14 C11 120.5(9) . . ?
C45 C14 C11 119.1(9) . . ?
C45 C14 C16 120.4(10) . . ?
C30 C15 Ir01 114.4(6) . . ?
C35 C15 Ir01 126.1(6) . . ?
C35 C15 C30 119.1(7) . . ?
C14 C16 C10 119.8(7) . . ?
C17 C16 C10 117.5(9) . . ?
C17 C16 C14 122.1(9) . . ?
H17a C17 C16 109.5(4) . . ?
H17b C17 C16 109.5(5) . . ?
H17b C17 H17a 108.1 . . ?
C62 C17 C16 110.5(10) . . ?
C62 C17 H17a 109.5(9) . . ?
C62 C17 H17b 109.5(9) . . ?
C19 C18 H18 118.7(5) . . ?
C20 C18 H18 118.7(5) . . ?
C20 C18 C19 122.5(8) . . ?
C21 C19 C18 120.8(9) . . ?
C56 C19 C18 122.6(11) . . ?
C56 C19 C21 116.1(11) . . ?
C18 C20 Ir01 126.9(6) . . ?
C32 C20 Ir01 114.4(5) . . ?
C32 C20 C18 118.6(7) . . ?
H21 C21 C19 120.6(6) . . ?
C33 C21 C19 118.7(10) . . ?
C33 C21 H21 120.6(6) . . ?
C23 C22 H22 119.3(6) . . ?
C25 C22 H22 119.3(5) . . ?
C25 C22 C23 121.5(8) . . ?
C24 C23 C22 120.0(9) . . ?
C48 C23 C22 121.6(8) . . ?
C48 C23 C24 118.4(8) . . ?
C23 C24 C8 119.8(8) . . ?
C26 C24 C8 122.5(8) . . ?
C26 C24 C23 117.5(8) . . ?
C22 C25 C2 119.0(8) . . ?
H25 C25 C2 120.5(6) . . ?
H25 C25 C22 120.5(5) . . ?
H26a C26 C24 107.9(5) . . ?
H26b C26 C24 107.9(6) . . ?
H26b C26 H26a 107.2 . . ?
C4 C26 C24 117.6(9) . . ?
C4 C26 H26a 107.9(6) . . ?
C4 C26 H26b 107.9(7) . . ?
C38 N4 C37 117.3(9) . . ?
C32 C28 N3 113.5(7) . . ?
C43 C28 N3 119.1(8) . . ?
C43 C28 C32 127.4(8) . . ?
C39 C29 C35 121.2(9) . . ?
C51 C29 C35 122.0(10) . . ?
C51 C29 C39 116.8(9) . . ?
C31 C30 C15 115.4(7) . . ?
C34 C30 C15 116.1(8) . . ?
C34 C30 C31 128.3(8) . . ?
C30 C31 N1 113.6(8) . . ?
C42 C31 N1 118.3(8) . . ?
C42 C31 C30 127.9(8) . . ?
C28 C32 C20 114.2(7) . . ?
C33 C32 C20 116.0(7) . . ?
C33 C32 C28 129.5(8) . . ?
C32 C33 C21 122.8(9) . . ?
H33 C33 C21 118.6(7) . . ?
H33 C33 C32 118.6(5) . . ?
H34 C34 C30 118.5(5) . . ?
C39 C34 C30 123.0(9) . . ?
C39 C34 H34 118.5(5) . . ?
C29 C35 C15 121.3(9) . . ?
H35 C35 C15 119.4(5) . . ?
H35 C35 C29 119.4(6) . . ?
H36 C36 N1 117.3(4) . . ?
N2 C36 N1 125.3(8) . . ?
N2 C36 H36 117.3(5) . . ?
N4 C37 N3 123.5(9) . . ?
H37 C37 N3 118.2(5) . . ?
H37 C37 N4 118.2(6) . . ?
C43 C38 N4 122.2(9) . . ?
C59 C38 N4 116.5(9) . . ?
C59 C38 C43 121.3(9) . . ?
C34 C39 C29 119.1(8) . . ?
H39 C39 C29 120.4(5) . . ?
H39 C39 C34 120.4(5) . . ?
N2 C40 C42 122.6(9) . . ?
C5 C40 C42 122.2(9) . . ?
C5 C40 N2 115.2(9) . . ?
C42 C41 H41 120.9(6) . . ?
C70 C41 H41 120.9(6) . . ?
C70 C41 C42 118.3(10) . . ?
C40 C42 C31 116.3(8) . . ?
C41 C42 C31 126.4(9) . . ?
C41 C42 C40 117.2(9) . . ?
C38 C43 C28 117.4(9) . . ?
C47 C43 C28 126.6(9) . . ?
C47 C43 C38 115.9(8) . . ?
C40 N2 C36 116.9(8) . . ?
H45a C45 C14 108.1(6) . . ?
H45b C45 C14 108.1(6) . . ?
H45b C45 H45a 107.3 . . ?
C50 C45 C14 116.8(8) . . ?
C50 C45 H45a 108.1(8) . . ?
C50 C45 H45b 108.1(7) . . ?
H46b C46 H46a 108.4 . . ?
C48 C46 H46a 110.1(6) . . ?
C48 C46 H46b 110.1(7) . . ?
C4 C46 H46a 110.1(8) . . ?
C4 C46 H46b 110.1(7) . . ?
C4 C46 C48 108.2(10) . . ?
H47 C47 C43 118.3(5) . . ?
C49 C47 C43 123.3(10) . . ?
C49 C47 H47 118.3(7) . . ?
C46 C48 C23 113.0(8) . . ?
H48a C48 C23 109.0(5) . . ?
H48a C48 C46 109.0(7) . . ?
H48b C48 C23 109.0(6) . . ?
H48b C48 C46 109.0(7) . . ?
H48b C48 H48a 107.8 . . ?
H49 C49 C47 120.9(7) . . ?
C57 C49 C47 118.2(11) . . ?
C57 C49 H49 120.9(7) . . ?
H50a C50 C45 108.4(8) . . ?
H50b C50 C45 108.4(6) . . ?
H50b C50 H50a 107.5 . . ?
C62 C50 C45 115.4(11) . . ?
C62 C50 H50a 108.4(11) . . ?
C62 C50 H50b 108.4(9) . . ?
F5 C51 C29 113.0(14) . . ?
F4 C51 C29 113.0(9) . . ?
F4 C51 F5 105.4(12) . . ?
F6 C51 C29 116.9(11) . . ?
F6 C51 F5 105.7(9) . . ?
F6 C51 F4 101.7(13) . . ?
F3 C56 C19 106.4(13) . . ?
F2 C56 C19 121.7(12) . . ?
F2 C56 F3 89.6(10) . . ?
H57 C57 C49 120.4(7) . . ?
C59 C57 C49 119.3(10) . . ?
C59 C57 H57 120.4(7) . . ?
C57 C59 C38 121.3(11) . . ?
H59 C59 C38 119.3(6) . . ?
H59 C59 C57 119.3(7) . . ?
C50 C62 C17 131.5(14) . . ?
H62a C62 C17 104.4(9) . . ?
H62a C62 C50 104.4(10) . . ?
H62b C62 C17 104.4(9) . . ?
H62b C62 C50 104.4(10) . . ?
H62b C62 H62a 105.60669065(2) . . ?
H70 C70 C41 116.7(6) . . ?
C13 C70 C41 126.7(10) . . ?
C13 C70 H70 116.7(6) . . ?
C46 C4 C26 115.7(11) . . ?
H4a C4 C26 108.4(5) . . ?
H4a C4 C46 108.4(6) . . ?
H4b C4 C26 108.4(7) . . ?
H4b C4 C46 108.4(7) . . ?
H4b C4 H4a 107.4 . . ?
H5 C5 C40 119.8(6) . . ?
C13 C5 C40 120.4(12) . . ?
C13 C5 H5 119.8(8) . . ?
C5 C13 C70 115.2(12) . . ?
H13 C13 C70 122.4(6) . . ?
H13 C13 C5 122.4(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
H17a H26a 1 2.0000 0.0100 0.0263
H33 H47 1 2.0000 0.0100 0.0219
H34 H41 1 2.0000 0.0100 0.0231
C50 C62 1 1.4500 0.0200 0.0661

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C26 0.0100
C46 0.0100
C62 0.0100
F3 0.0200
C4 0.0100
C4 0.0100
C5 0.0100
F1 0.0200

loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
C17 C62 0.0010 0.1097 -0.0002
C19 C56 0.0010 0.0640 -0.0006
C26 C4 0.0010 0.1033 -0.0007
C40 C41 0.0010 0.1069 -0.0000
C40 C42 0.0010 0.0887 -0.0000
C40 C5 0.0010 0.0589 -0.0004
C40 C13 0.0010 0.0749 0.0001
C41 C42 0.0010 0.0784 0.0000
C41 C70 0.0010 0.0872 -0.0002
C41 C13 0.0010 0.1109 0.0001
C42 C70 0.0010 0.0557 0.0001
C42 C5 0.0010 0.0662 -0.0000
C46 C4 0.0010 0.1133 -0.0006
C49 C57 0.0010 0.1053 -0.0001
C50 C62 0.0010 0.1152 -0.0002
C51 F4 0.0010 0.1896 -0.0002
C56 F3 0.0010 0.1984 0.0004
C56 F1 0.0010 0.2002 0.0010
C70 C5 0.0010 0.1259 0.0001
C70 C13 0.0010 0.1499 0.0000
C70 C13 0.0010 0.1499 0.0000
C5 C13 0.0010 0.1185 -0.0001

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C56 F2 0.0010


