#------------------------------------------------------------------------------
#$Date: 2019-11-24 13:37:25 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238030 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/91/4089198.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4089198
loop_
_publ_author_name
'Congrave, Daniel G.'
'Hsu, Yu-ting'
'Batsanov, Andrei S.'
'Beeby, Andrew'
'Bryce, Martin R.'
_publ_section_title
;
 Synthesis, Diastereomer Separation, and Optoelectronic and Structural
 Properties of Dinuclear Cyclometalated Iridium(III) Complexes with
 Bridging Diarylhydrazide Ligands
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              981
_journal_paper_doi               10.1021/acs.organomet.6b00887
_journal_volume                  36
_journal_year                    2017
_chemical_formula_moiety         'C62 H38 F12 Ir2 N6 O2, 0.5(C D2 Cl2)'
_chemical_formula_sum            'C62.5 H38 Cl D F12 Ir2 N6 O2'
_chemical_formula_weight         1554.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-10-14
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                89.6855(18)
_cell_angle_beta                 84.2878(18)
_cell_angle_gamma                88.8128(18)
_cell_formula_units_Z            2
_cell_length_a                   9.1432(5)
_cell_length_b                   15.9366(8)
_cell_length_c                   18.7458(10)
_cell_measurement_reflns_used    9651
_cell_measurement_temperature    120
_cell_measurement_theta_max      34.68
_cell_measurement_theta_min      2.39
_cell_volume                     2717.3(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2014/7 multi-CPU (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'Bruker PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '3-circle area detector diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            74063
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.498
_diffrn_reflns_theta_min         2.184
_diffrn_source                   'ImuS microsource'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.036
_exptl_absorpt_correction_T_max  0.7382
_exptl_absorpt_correction_T_min  0.4147
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1036 before and 0.0480 after correction.
The Ratio of minimum to maximum transmission is 0.5618.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_description       prism
_exptl_crystal_F_000             1502
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.602
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         19641
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0190P)²+5.3810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0607
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16402
_reflns_number_total             19641
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om6b00887_si_002.cif
_cod_data_source_block           16a-dDCM
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4089198
_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.
;
_shelx_estimated_absorpt_t_max   0.660
_shelx_estimated_absorpt_t_min   0.371
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl1-C63 \\sim Cl2-C63 \\sim Cl3-C64 \\sim Cl4-C64
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl3) \\sim Ueq, Uanis(Cl4) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
4. Others
 Fixed Sof: Cl1(0.3) Cl2(0.3) C63(0.3) D63A(0.3) D63B(0.3) Cl3(0.2) Cl4(0.2)
 C64(0.2) D64A(0.2) D64B(0.2)
5.a Secondary CH2 refined with riding coordinates:
 C63(D63A,D63B), C64(D64A,D64B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25), C28(H28),
  C29(H29), C30(H30), C31(H31), C34(H34), C36(H36), C38(H38), C42(H42),
 C43(H43), C44(H44), C45(H45), C48(H48), C49(H49), C50(H50), C51(H51), C53(H53),
  C54(H54), C55(H55), C56(H56), C59(H59), C60(H60), C61(H61), C62(H62)
;
_shelx_shelxl_version_number     2014/7
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.17037(2) 0.12032(2) 0.51096(2) 0.01277(2) Uani 1 1 d . . . . .
F1 F 0.3539(3) -0.30605(15) 0.34484(12) 0.0525(7) Uani 1 1 d . . . . .
F2 F 0.2885(3) -0.32506(13) 0.23973(13) 0.0437(6) Uani 1 1 d . . . . .
F3 F 0.4771(2) -0.25333(15) 0.25221(16) 0.0543(7) Uani 1 1 d . . . . .
F4 F -0.0627(3) -0.09921(17) 0.14939(13) 0.0551(7) Uani 1 1 d . . . . .
F5 F 0.1413(2) -0.04316(16) 0.11403(10) 0.0428(6) Uani 1 1 d . . . . .
F6 F -0.0176(3) 0.02531(16) 0.18080(12) 0.0521(7) Uani 1 1 d . . . . .
O1 O 0.2304(2) 0.02305(12) 0.43457(10) 0.0153(4) Uani 1 1 d . . . . .
N1 N -0.0021(2) 0.02963(14) 0.52907(11) 0.0126(4) Uani 1 1 d . . . . .
N2 N 0.0739(3) 0.17192(14) 0.42618(12) 0.0158(4) Uani 1 1 d . . . . .
N3 N 0.2801(2) 0.07123(14) 0.59064(12) 0.0140(4) Uani 1 1 d . . . . .
C1 C 0.1227(3) -0.02528(16) 0.42744(13) 0.0133(5) Uani 1 1 d . . . . .
C2 C 0.1379(3) -0.07634(16) 0.36059(13) 0.0138(5) Uani 1 1 d . . . . .
C3 C 0.2241(3) -0.14940(17) 0.35496(15) 0.0176(5) Uani 1 1 d . . . . .
H3 H 0.2664 -0.1713 0.3956 0.021 Uiso 1 1 calc R . . . .
C4 C 0.2481(3) -0.19026(18) 0.28922(15) 0.0188(5) Uani 1 1 d . . . . .
C5 C 0.1891(3) -0.15834(18) 0.22913(15) 0.0189(5) Uani 1 1 d . . . . .
H5 H 0.2061 -0.1865 0.1844 0.023 Uiso 1 1 calc R . . . .
C6 C 0.1048(3) -0.08484(18) 0.23507(14) 0.0165(5) Uani 1 1 d . . . . .
C7 C 0.0786(3) -0.04385(17) 0.30044(14) 0.0146(5) Uani 1 1 d . . . . .
H7 H 0.0203 0.0063 0.3041 0.018 Uiso 1 1 calc R . . . .
C8 C 0.3417(4) -0.2686(2) 0.28233(18) 0.0273(7) Uani 1 1 d . . . . .
C9 C 0.0407(3) -0.0508(2) 0.17042(15) 0.0228(6) Uani 1 1 d . . . . .
C10 C -0.0624(3) 0.15541(18) 0.40950(15) 0.0188(5) Uani 1 1 d . . . . .
H10 H -0.1289 0.1289 0.4443 0.023 Uiso 1 1 calc R . . . .
C11 C -0.1090(3) 0.17553(19) 0.34366(16) 0.0222(6) Uani 1 1 d . . . . .
H11 H -0.2057 0.1629 0.3333 0.027 Uiso 1 1 calc R . . . .
C12 C -0.0126(4) 0.21428(19) 0.29317(16) 0.0239(6) Uani 1 1 d . . . . .
H12 H -0.0405 0.2265 0.2467 0.029 Uiso 1 1 calc R . . . .
C13 C 0.1249(3) 0.23504(18) 0.31116(15) 0.0216(6) Uani 1 1 d . . . . .
H13 H 0.1907 0.2638 0.2775 0.026 Uiso 1 1 calc R . . . .
C14 C 0.1677(3) 0.21398(17) 0.37840(14) 0.0171(5) Uani 1 1 d . . . . .
C15 C 0.3096(3) 0.23136(17) 0.40439(15) 0.0181(5) Uani 1 1 d . . . . .
C16 C 0.4141(4) 0.2822(2) 0.36767(17) 0.0273(7) Uani 1 1 d . . . . .
H16 H 0.3956 0.3064 0.3230 0.033 Uiso 1 1 calc R . . . .
C17 C 0.5458(4) 0.2975(2) 0.3963(2) 0.0351(8) Uani 1 1 d . . . . .
H17 H 0.6180 0.3317 0.3713 0.042 Uiso 1 1 calc R . . . .
C18 C 0.5698(4) 0.2620(2) 0.4622(2) 0.0329(8) Uani 1 1 d . . . . .
H18 H 0.6592 0.2724 0.4822 0.039 Uiso 1 1 calc R . . . .
C19 C 0.4662(3) 0.2118(2) 0.49931(17) 0.0241(6) Uani 1 1 d . . . . .
H19 H 0.4851 0.1888 0.5444 0.029 Uiso 1 1 calc R . . . .
C20 C 0.3333(3) 0.19432(17) 0.47109(15) 0.0175(5) Uani 1 1 d . . . . .
C21 C 0.1205(3) 0.20780(17) 0.58551(15) 0.0171(5) Uani 1 1 d . . . . .
C22 C 0.0389(4) 0.2819(2) 0.57981(18) 0.0283(7) Uani 1 1 d . . . . .
H22 H -0.0028 0.2942 0.5364 0.034 Uiso 1 1 calc R . . . .
C23 C 0.0176(4) 0.3382(2) 0.6363(2) 0.0344(8) Uani 1 1 d . . . . .
H23 H -0.0382 0.3884 0.6310 0.041 Uiso 1 1 calc R . . . .
C24 C 0.0769(4) 0.3219(2) 0.70078(19) 0.0303(7) Uani 1 1 d . . . . .
H24 H 0.0601 0.3602 0.7395 0.036 Uiso 1 1 calc R . . . .
C25 C 0.1601(3) 0.2498(2) 0.70786(17) 0.0244(6) Uani 1 1 d . . . . .
H25 H 0.2023 0.2386 0.7513 0.029 Uiso 1 1 calc R . . . .
C26 C 0.1825(3) 0.19314(17) 0.65095(15) 0.0171(5) Uani 1 1 d . . . . .
C27 C 0.2698(3) 0.11542(18) 0.65300(14) 0.0171(5) Uani 1 1 d . . . . .
C28 C 0.3424(4) 0.0855(2) 0.71035(16) 0.0253(6) Uani 1 1 d . . . . .
H28 H 0.3337 0.1153 0.7544 0.030 Uiso 1 1 calc R . . . .
C29 C 0.4271(4) 0.0127(2) 0.70331(17) 0.0283(7) Uani 1 1 d . . . . .
H29 H 0.4775 -0.0075 0.7421 0.034 Uiso 1 1 calc R . . . .
C30 C 0.4375(3) -0.03077(19) 0.63878(16) 0.0222(6) Uani 1 1 d . . . . .
H30 H 0.4953 -0.0809 0.6327 0.027 Uiso 1 1 calc R . . . .
C31 C 0.3621(3) 0.00050(17) 0.58366(15) 0.0174(5) Uani 1 1 d . . . . .
H31 H 0.3687 -0.0290 0.5395 0.021 Uiso 1 1 calc R . . . .
Ir2 Ir 0.32220(2) 0.43032(2) 0.09307(2) 0.01237(2) Uani 1 1 d . . . . .
F7 F 0.1315(3) 0.80029(14) -0.12500(13) 0.0498(7) Uani 1 1 d . . . . .
F8 F 0.2821(2) 0.90317(14) -0.13315(11) 0.0400(5) Uani 1 1 d . . . . .
F9 F 0.1026(2) 0.90144(13) -0.05082(11) 0.0332(5) Uani 1 1 d . . . . .
F10 F 0.6415(3) 0.92533(14) 0.05198(12) 0.0418(5) Uani 1 1 d . . . . .
F11 F 0.4784(2) 0.91539(13) 0.14188(11) 0.0329(5) Uani 1 1 d . . . . .
F12 F 0.6567(2) 0.82564(12) 0.12813(11) 0.0313(4) Uani 1 1 d . . . . .
O2 O 0.2869(2) 0.55893(11) 0.06403(10) 0.0155(4) Uani 1 1 d . . . . .
N4 N 0.4957(2) 0.45595(13) 0.00904(12) 0.0123(4) Uani 1 1 d . . . . .
N5 N 0.4340(3) 0.47661(14) 0.17321(12) 0.0168(4) Uani 1 1 d . . . . .
N6 N 0.1998(2) 0.37867(14) 0.02081(12) 0.0150(4) Uani 1 1 d . . . . .
C32 C 0.3948(3) 0.58825(15) 0.02293(13) 0.0117(4) Uani 1 1 d . . . . .
C33 C 0.3933(3) 0.68116(15) 0.01331(13) 0.0115(4) Uani 1 1 d . . . . .
C34 C 0.3032(3) 0.72046(16) -0.03290(14) 0.0145(5) Uani 1 1 d . . . . .
H34 H 0.2442 0.6880 -0.0608 0.017 Uiso 1 1 calc R . . . .
C35 C 0.3000(3) 0.80759(17) -0.03806(14) 0.0166(5) Uani 1 1 d . . . . .
C36 C 0.3837(3) 0.85596(17) 0.00265(15) 0.0176(5) Uani 1 1 d . . . . .
H36 H 0.3810 0.9154 -0.0012 0.021 Uiso 1 1 calc R . . . .
C37 C 0.4714(3) 0.81642(17) 0.04907(14) 0.0149(5) Uani 1 1 d . . . . .
C38 C 0.4770(3) 0.72961(17) 0.05492(14) 0.0145(5) Uani 1 1 d . . . . .
H38 H 0.5377 0.7033 0.0872 0.017 Uiso 1 1 calc R . . . .
C39 C 0.2047(4) 0.85210(19) -0.08719(17) 0.0242(6) Uani 1 1 d . . . . .
C40 C 0.5616(3) 0.87028(19) 0.09270(16) 0.0224(6) Uani 1 1 d . . . . .
C41 C 0.1624(3) 0.42796(17) 0.17455(15) 0.0190(5) Uani 1 1 d . . . . .
C42 C 0.0157(3) 0.40452(19) 0.17314(18) 0.0240(6) Uani 1 1 d . . . . .
H42 H -0.0179 0.3874 0.1292 0.029 Uiso 1 1 calc R . . . .
C43 C -0.0813(4) 0.4060(2) 0.2356(2) 0.0320(8) Uani 1 1 d . . . . .
H43 H -0.1804 0.3899 0.2337 0.038 Uiso 1 1 calc R . . . .
C44 C -0.0350(4) 0.4305(2) 0.3000(2) 0.0378(9) Uani 1 1 d . . . . .
H44 H -0.1023 0.4316 0.3420 0.045 Uiso 1 1 calc R . . . .
C45 C 0.1074(4) 0.4531(2) 0.30356(18) 0.0306(7) Uani 1 1 d . . . . .
H45 H 0.1393 0.4694 0.3481 0.037 Uiso 1 1 calc R . . . .
C46 C 0.2064(3) 0.45230(18) 0.24125(16) 0.0218(6) Uani 1 1 d . . . . .
C47 C 0.3597(3) 0.47884(17) 0.23970(16) 0.0210(6) Uani 1 1 d . . . . .
C48 C 0.4281(4) 0.5065(2) 0.29786(17) 0.0288(7) Uani 1 1 d . . . . .
H48 H 0.3779 0.5045 0.3447 0.035 Uiso 1 1 calc R . . . .
C49 C 0.5684(4) 0.5369(2) 0.28778(19) 0.0324(8) Uani 1 1 d . . . . .
H49 H 0.6151 0.5566 0.3274 0.039 Uiso 1 1 calc R . . . .
C50 C 0.6412(4) 0.5384(2) 0.21911(18) 0.0281(7) Uani 1 1 d . . . . .
H50 H 0.7368 0.5609 0.2106 0.034 Uiso 1 1 calc R . . . .
C51 C 0.5713(3) 0.50646(18) 0.16354(17) 0.0215(6) Uani 1 1 d . . . . .
H51 H 0.6219 0.5055 0.1167 0.026 Uiso 1 1 calc R . . . .
C52 C 0.3467(3) 0.30932(16) 0.11792(14) 0.0146(5) Uani 1 1 d . . . . .
C53 C 0.4295(3) 0.27390(18) 0.16978(15) 0.0187(5) Uani 1 1 d . . . . .
H53 H 0.4912 0.3087 0.1942 0.022 Uiso 1 1 calc R . . . .
C54 C 0.4233(3) 0.18869(19) 0.18638(17) 0.0240(6) Uani 1 1 d . . . . .
H54 H 0.4805 0.1663 0.2219 0.029 Uiso 1 1 calc R . . . .
C55 C 0.3346(3) 0.13635(18) 0.15165(17) 0.0247(6) Uani 1 1 d . . . . .
H55 H 0.3299 0.0785 0.1638 0.030 Uiso 1 1 calc R . . . .
C56 C 0.2527(3) 0.16867(18) 0.09911(17) 0.0225(6) Uani 1 1 d . . . . .
H56 H 0.1918 0.1331 0.0750 0.027 Uiso 1 1 calc R . . . .
C57 C 0.2604(3) 0.25414(17) 0.08186(15) 0.0167(5) Uani 1 1 d . . . . .
C58 C 0.1824(3) 0.29405(17) 0.02569(15) 0.0175(5) Uani 1 1 d . . . . .
C59 C 0.0989(3) 0.25408(19) -0.02198(17) 0.0229(6) Uani 1 1 d . . . . .
H59 H 0.0873 0.1950 -0.0192 0.027 Uiso 1 1 calc R . . . .
C60 C 0.0333(3) 0.3001(2) -0.07307(18) 0.0266(6) Uani 1 1 d . . . . .
H60 H -0.0229 0.2728 -0.1058 0.032 Uiso 1 1 calc R . . . .
C61 C 0.0499(3) 0.3869(2) -0.07644(16) 0.0228(6) Uani 1 1 d . . . . .
H61 H 0.0044 0.4199 -0.1107 0.027 Uiso 1 1 calc R . . . .
C62 C 0.1341(3) 0.42336(18) -0.02870(15) 0.0189(5) Uani 1 1 d . . . . .
H62 H 0.1464 0.4824 -0.0307 0.023 Uiso 1 1 calc R . . . .
Cl1 Cl 0.4996(8) 0.4790(3) 0.5094(3) 0.0646(13) Uani 0.3 1 d D . P A -2
Cl2 Cl 0.1905(7) 0.5016(3) 0.5005(2) 0.0660(13) Uani 0.3 1 d D . P A -2
C63 C 0.3305(12) 0.4297(8) 0.5105(7) 0.054(4) Uani 0.3 1 d D . P A -2
D63A D 0.3352 0.3882 0.4712 0.065 Uiso 0.3 1 calc R . P A -2
D63B D 0.3097 0.3992 0.5564 0.065 Uiso 0.3 1 calc R . P A -2
Cl3 Cl 0.314(2) 0.5233(6) 0.5060(5) 0.196(10) Uani 0.2 1 d D U P B -1
Cl4 Cl 0.0033(18) 0.4779(4) 0.4977(3) 0.124(5) Uani 0.2 1 d D U P B -1
C64 C 0.1823(18) 0.4499(15) 0.5063(16) 0.062(7) Uiso 0.2 1 d D . P B -1
D64A D 0.1832 0.4181 0.5518 0.074 Uiso 0.2 1 calc R . P B -1
D64B D 0.2139 0.4101 0.4672 0.074 Uiso 0.2 1 calc R . P B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 -1.00 0.0300
0.00 -1.00 1.00 0.0380
0.00 1.00 1.00 0.0350
0.00 -1.00 -1.00 0.0350
1.00 0.00 0.00 0.1180
-1.00 0.00 0.00 0.1160
1.00 1.00 2.00 0.1080
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
O1 Ir1 N1 75.30(7) . .
N2 Ir1 O1 82.15(8) . .
N2 Ir1 N1 91.36(9) . .
N3 Ir1 O1 96.42(8) . .
N3 Ir1 N1 92.12(8) . .
N3 Ir1 N2 175.78(9) . .
C20 Ir1 O1 93.09(9) . .
C20 Ir1 N1 166.81(10) . .
C20 Ir1 N2 80.69(10) . .
C20 Ir1 N3 95.45(10) . .
C21 Ir1 O1 177.11(9) . .
C21 Ir1 N1 104.74(10) . .
C21 Ir1 N2 100.73(10) . .
C21 Ir1 N3 80.69(10) . .
C21 Ir1 C20 87.17(11) . .
C1 O1 Ir1 111.56(16) . .
N1 N1 Ir1 111.5(2) 2_556 .
C1 N1 Ir1 134.46(18) 2_556 .
C1 N1 N1 112.6(3) 2_556 2_556
C10 N2 Ir1 125.07(19) . .
C10 N2 C14 119.5(2) . .
C14 N2 Ir1 114.41(18) . .
C27 N3 Ir1 116.26(18) . .
C31 N3 Ir1 123.36(18) . .
C31 N3 C27 120.4(2) . .
O1 C1 N1 125.9(2) . 2_556
O1 C1 C2 114.7(2) . .
N1 C1 C2 119.3(2) 2_556 .
C3 C2 C1 121.4(2) . .
C3 C2 C7 119.9(2) . .
C7 C2 C1 118.2(2) . .
C2 C3 C4 119.5(3) . .
C3 C4 C8 120.0(3) . .
C5 C4 C3 120.9(3) . .
C5 C4 C8 119.1(3) . .
C4 C5 C6 119.2(3) . .
C5 C6 C7 120.6(3) . .
C5 C6 C9 119.1(3) . .
C7 C6 C9 120.2(3) . .
C6 C7 C2 119.9(2) . .
F1 C8 F2 106.9(3) . .
F1 C8 F3 107.8(3) . .
F1 C8 C4 112.7(3) . .
F2 C8 C4 112.0(3) . .
F3 C8 F2 105.1(3) . .
F3 C8 C4 111.8(3) . .
F4 C9 F5 106.3(3) . .
F4 C9 C6 112.4(3) . .
F5 C9 C6 112.5(2) . .
F6 C9 F4 107.5(3) . .
F6 C9 F5 105.1(3) . .
F6 C9 C6 112.6(2) . .
N2 C10 C11 122.3(3) . .
C10 C11 C12 118.8(3) . .
C11 C12 C13 119.1(3) . .
C12 C13 C14 120.4(3) . .
N2 C14 C13 119.7(3) . .
N2 C14 C15 114.0(2) . .
C13 C14 C15 126.2(3) . .
C16 C15 C14 123.2(3) . .
C16 C15 C20 121.5(3) . .
C20 C15 C14 115.3(2) . .
C15 C16 C17 120.2(3) . .
C18 C17 C16 118.9(3) . .
C19 C18 C17 121.4(3) . .
C18 C19 C20 120.9(3) . .
C15 C20 Ir1 113.8(2) . .
C19 C20 Ir1 129.0(2) . .
C19 C20 C15 117.2(3) . .
C22 C21 Ir1 128.1(2) . .
C22 C21 C26 117.1(3) . .
C26 C21 Ir1 114.7(2) . .
C23 C22 C21 121.2(3) . .
C22 C23 C24 120.8(3) . .
C25 C24 C23 119.5(3) . .
C24 C25 C26 119.9(3) . .
C21 C26 C27 114.6(2) . .
C25 C26 C21 121.4(3) . .
C25 C26 C27 124.0(3) . .
N3 C27 C26 113.8(2) . .
N3 C27 C28 119.6(3) . .
C28 C27 C26 126.6(3) . .
C29 C28 C27 120.2(3) . .
C28 C29 C30 119.2(3) . .
C31 C30 C29 118.7(3) . .
N3 C31 C30 122.0(3) . .
O2 Ir2 N4 75.12(7) . .
N5 Ir2 O2 85.91(8) . .
N5 Ir2 N4 94.36(9) . .
N6 Ir2 O2 97.11(8) . .
N6 Ir2 N4 90.65(8) . .
N6 Ir2 N5 174.69(9) . .
C41 Ir2 O2 96.02(9) . .
C41 Ir2 N4 170.04(10) . .
C41 Ir2 N5 80.29(11) . .
C41 Ir2 N6 95.02(11) . .
C52 Ir2 O2 177.33(9) . .
C52 Ir2 N4 105.73(9) . .
C52 Ir2 N5 96.52(10) . .
C52 Ir2 N6 80.38(10) . .
C52 Ir2 C41 83.33(10) . .
C32 O2 Ir2 112.60(16) . .
N4 N4 Ir2 112.5(2) 2_665 .
C32 N4 Ir2 134.40(17) 2_665 .
C32 N4 N4 112.4(2) 2_665 2_665
C47 N5 Ir2 116.1(2) . .
C51 N5 Ir2 124.5(2) . .
C51 N5 C47 119.3(3) . .
C58 N6 Ir2 116.14(19) . .
C62 N6 Ir2 123.78(19) . .
C62 N6 C58 120.1(2) . .
O2 C32 N4 125.7(2) . 2_665
O2 C32 C33 115.5(2) . .
N4 C32 C33 118.8(2) 2_665 .
C34 C33 C32 121.3(2) . .
C34 C33 C38 119.6(2) . .
C38 C33 C32 119.0(2) . .
C35 C34 C33 119.6(2) . .
C34 C35 C39 121.2(3) . .
C36 C35 C34 121.0(2) . .
C36 C35 C39 117.8(3) . .
C35 C36 C37 118.9(2) . .
C36 C37 C38 121.1(2) . .
C36 C37 C40 118.0(2) . .
C38 C37 C40 120.9(2) . .
C37 C38 C33 119.7(2) . .
F7 C39 F8 108.0(3) . .
F7 C39 F9 105.9(3) . .
F7 C39 C35 113.2(3) . .
F8 C39 F9 105.6(2) . .
F8 C39 C35 112.0(3) . .
F9 C39 C35 111.6(2) . .
F10 C40 C37 112.1(2) . .
F11 C40 F10 106.4(2) . .
F11 C40 C37 112.3(2) . .
F12 C40 F10 106.3(3) . .
F12 C40 F11 106.5(2) . .
F12 C40 C37 112.8(2) . .
C42 C41 Ir2 128.3(2) . .
C42 C41 C46 117.2(3) . .
C46 C41 Ir2 114.6(2) . .
C43 C42 C41 120.7(3) . .
C44 C43 C42 120.7(3) . .
C45 C44 C43 120.2(3) . .
C44 C45 C46 119.9(3) . .
C41 C46 C47 115.2(2) . .
C45 C46 C41 121.3(3) . .
C45 C46 C47 123.4(3) . .
N5 C47 C46 113.6(3) . .
N5 C47 C48 120.3(3) . .
C48 C47 C46 126.1(3) . .
C49 C48 C47 120.1(3) . .
C48 C49 C50 119.3(3) . .
C51 C50 C49 118.4(3) . .
N5 C51 C50 122.4(3) . .
C53 C52 Ir2 128.1(2) . .
C53 C52 C57 116.8(2) . .
C57 C52 Ir2 114.85(19) . .
C54 C53 C52 121.4(3) . .
C55 C54 C53 120.6(3) . .
C54 C55 C56 119.8(3) . .
C55 C56 C57 119.5(3) . .
C52 C57 C58 114.3(2) . .
C56 C57 C52 121.8(3) . .
C56 C57 C58 123.9(3) . .
N6 C58 C57 113.8(2) . .
N6 C58 C59 119.4(3) . .
C59 C58 C57 126.8(3) . .
C60 C59 C58 120.2(3) . .
C59 C60 C61 119.6(3) . .
C62 C61 C60 118.1(3) . .
N6 C62 C61 122.6(3) . .
Cl2 C63 Cl1 111.1(8) . .
Cl3 C64 Cl4 121.0(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 O1 2.1418(18) .
Ir1 N1 2.162(2) .
Ir1 N2 2.053(2) .
Ir1 N3 2.025(2) .
Ir1 C20 2.002(3) .
Ir1 C21 1.993(3) .
F1 C8 1.326(4) .
F2 C8 1.338(4) .
F3 C8 1.335(4) .
F4 C9 1.324(4) .
F5 C9 1.337(4) .
F6 C9 1.322(4) .
O1 C1 1.281(3) .
N1 N1 1.443(4) 2_556
N1 C1 1.307(3) 2_556
N2 C10 1.347(4) .
N2 C14 1.361(4) .
N3 C27 1.362(3) .
N3 C31 1.341(4) .
C1 N1 1.307(3) 2_556
C1 C2 1.491(3) .
C2 C3 1.391(4) .
C2 C7 1.392(4) .
C3 C4 1.393(4) .
C4 C5 1.386(4) .
C4 C8 1.497(4) .
C5 C6 1.388(4) .
C6 C7 1.389(4) .
C6 C9 1.492(4) .
C10 C11 1.379(4) .
C11 C12 1.380(4) .
C12 C13 1.381(4) .
C13 C14 1.394(4) .
C14 C15 1.462(4) .
C15 C16 1.392(4) .
C15 C20 1.414(4) .
C16 C17 1.393(5) .
C17 C18 1.392(5) .
C18 C19 1.384(4) .
C19 C20 1.406(4) .
C21 C22 1.393(4) .
C21 C26 1.418(4) .
C22 C23 1.387(4) .
C23 C24 1.394(5) .
C24 C25 1.378(5) .
C25 C26 1.398(4) .
C26 C27 1.462(4) .
C27 C28 1.395(4) .
C28 C29 1.381(5) .
C29 C30 1.391(4) .
C30 C31 1.383(4) .
Ir2 O2 2.1441(18) .
Ir2 N4 2.165(2) .
Ir2 N5 2.048(2) .
Ir2 N6 2.029(2) .
Ir2 C41 2.007(3) .
Ir2 C52 1.995(3) .
F7 C39 1.325(4) .
F8 C39 1.342(4) .
F9 C39 1.343(4) .
F10 C40 1.339(4) .
F11 C40 1.338(3) .
F12 C40 1.337(4) .
O2 C32 1.284(3) .
N4 N4 1.444(4) 2_665
N4 C32 1.309(3) 2_665
N5 C47 1.359(4) .
N5 C51 1.347(4) .
N6 C58 1.363(3) .
N6 C62 1.347(4) .
C32 N4 1.309(3) 2_665
C32 C33 1.491(3) .
C33 C34 1.391(3) .
C33 C38 1.393(4) .
C34 C35 1.391(4) .
C35 C36 1.382(4) .
C35 C39 1.496(4) .
C36 C37 1.382(4) .
C37 C38 1.388(4) .
C37 C40 1.503(4) .
C41 C42 1.402(4) .
C41 C46 1.410(4) .
C42 C43 1.397(4) .
C43 C44 1.380(6) .
C44 C45 1.366(6) .
C45 C46 1.405(4) .
C46 C47 1.470(4) .
C47 C48 1.388(4) .
C48 C49 1.376(5) .
C49 C50 1.389(5) .
C50 C51 1.380(4) .
C52 C53 1.400(4) .
C52 C57 1.413(4) .
C53 C54 1.393(4) .
C54 C55 1.384(5) .
C55 C56 1.386(4) .
C56 C57 1.400(4) .
C57 C58 1.464(4) .
C58 C59 1.396(4) .
C59 C60 1.380(5) .
C60 C61 1.396(5) .
C61 C62 1.375(4) .
Cl1 C63 1.748(12) .
Cl2 C63 1.724(11) .
Cl3 C64 1.696(15) .
Cl4 C64 1.711(16) .
