#------------------------------------------------------------------------------
#$Date: 2019-11-24 13:37:25 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238030 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/91/4089195.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_4089195
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         'C70 H62 F4 Ir2 N6 O6, 4(C H2 Cl2)'
_chemical_formula_sum            'C74 H70 Cl8 F4 Ir2 N6 O6'
_chemical_formula_weight         1883.36
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-05-04
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                103.492(4)
_cell_angle_beta                 97.036(4)
_cell_angle_gamma                109.631(4)
_cell_formula_units_Z            1
_cell_length_a                   11.8400(13)
_cell_length_b                   13.0849(14)
_cell_length_c                   13.3891(15)
_cell_measurement_reflns_used    9743
_cell_measurement_temperature    120
_cell_measurement_theta_max      34.967
_cell_measurement_theta_min      2.63
_cell_volume                     1853.6(4)
_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 version (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120
_diffrn_detector_type            'Bruker PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.977
_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  0.0522
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33672
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.996
_diffrn_reflns_theta_min         2.512
_diffrn_source                   'I\mS microsource'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.940
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2915
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1049 before and 0.0741 after correction.
The Ratio of minimum to maximum transmission is 0.2915.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_description       block
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.369
_exptl_crystal_size_mid          0.357
_exptl_crystal_size_min          0.346
_refine_diff_density_max         3.903
_refine_diff_density_min         -2.438
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         10559
_refine_ls_number_restraints     532
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0100P)²+13.6360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1227
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8678
_reflns_number_total             10559
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om6b00887_si_002.cif
_cod_data_source_block           15a-DCM
_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               4089195
_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.
;
_computing.bruker_data_scaling   'SADABS V2014/4 (Bruker AXS Inc.)'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2B-C36 \\sim Cl2B-C36
 with sigma of 0.02
 Cl3B-C37B \\sim Cl4B-C37B \\sim Cl3A-C37A \\sim Cl4A-C37A
 with sigma of 0.02
 N2B-C12B \\sim N2A-C12A
 with sigma of 0.02
 N2B-C8B \\sim N2A-C8A
 with sigma of 0.02
 C10A-C11A \\sim C10B-C11B
 with sigma of 0.02
 C8B-C7B \\sim C8A-C7A
 with sigma of 0.02
 C10B-C11B \\sim C10A-C11A
 with sigma of 0.02
 C9B-C10B \\sim C10A-C9A
 with sigma of 0.02
 IrB-O1B \\sim IrA-O1A
 with sigma of 0.02
 Cl2B-C36 \\sim Cl2A-C36
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl2A) = Uanis(Cl2B)
Uanis(IrB) = Uanis(IrA)
Uanis(N2B) = Uanis(N2A)
Uanis(C12B) = Uanis(C12A)
Uanis(C11B) = Uanis(C11A)
Uanis(C10B) = Uanis(C10A)
Uanis(C8B) = Uanis(C8A)
Uanis(C7B) = Uanis(C7A)
Uanis(F1A) = Uanis(F1B)
Uanis(C5A) = Uanis(C5B)
Uanis(C4A) = Uanis(C4B)
Uanis(O2A) = Uanis(O2B)
Uanis(C13A) = Uanis(C13B)
Uanis(C3A) = Uanis(C3B)
Uanis(C2A) = Uanis(C2B)
Uanis(C9B) = Uanis(C9A)
Uiso(O1B) = Uiso(O1A)
Uanis(C6A) = Uanis(C6B)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(IrB)=Sof(F1B)=Sof(O1B)=Sof(O2B)=Sof(N2B)=Sof(C2B)=Sof(C3B)=Sof(H3B)=
 Sof(C4B)=Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(C7B)=Sof(C8B)=Sof(C9B)=Sof(H9B)=
 Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=Sof(C13B)=
 Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(H36C)=Sof(H36D)=Sof(Cl2B)=Sof(Cl3B)=
 Sof(Cl4B)=Sof(C37B)=Sof(H37C)=Sof(H37D)=1-FVAR(1)
 Sof(IrA)=Sof(F1A)=Sof(O1A)=Sof(O2A)=Sof(N2A)=Sof(C2A)=Sof(C3A)=Sof(H3A)=
 Sof(C4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(C7A)=Sof(C8A)=Sof(C9A)=Sof(H9A)=
 Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=
 Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(H36A)=Sof(H36B)=Sof(Cl2A)=Sof(Cl3A)=
 Sof(Cl4A)=Sof(C37A)=Sof(H37A)=Sof(H37B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C36(H36C,H36D), C36(H36A,H36B), C37A(H37A,H37B), C37B(H37C,H37D)
6.b Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C5A(H5A), C9A(H9A), C10A(H10A), C11A(H11A), C12A(H12A), C3B(H3B),
 C5B(H5B), C9B(H9B), C10B(H10B), C11B(H11B), C12B(H12B), C15(H15), C17(H17),
 C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C30(H30), C31(H31)
6.c Idealised Me refined as rotating group:
 C13A(H13A,H13B,H13C), C13B(H13D,H13E,H13F), C25(H25A,H25B,H25C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C)
;
_shelx_shelxl_version_number     2014/7
_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
IrA Ir 0.37029(17) 0.30188(14) 0.01572(14) 0.0238(2) Uani 0.619(3) 1 d D U P A
1
F1A F 0.5197(6) 0.0877(6) 0.2567(6) 0.0502(15) Uani 0.619(3) 1 d . U P A 1
O1A O 0.3648(5) 0.3381(5) -0.1314(4) 0.0214(9) Uiso 0.619(3) 1 d D U P A 1
O2A O 0.2359(9) 0.2463(9) 0.3751(7) 0.0529(18) Uani 0.619(3) 1 d . U P A 1
N2A N 0.4983(8) 0.2314(7) 0.0029(7) 0.0317(15) Uani 0.619(3) 1 d D U P A 1
IrB Ir 0.3666(3) 0.3152(2) -0.0010(2) 0.0238(2) Uani 0.381(3) 1 d D U P A 2
F1B F 0.5482(10) 0.0857(9) 0.1979(11) 0.0502(15) Uani 0.381(3) 1 d . U P A 2
O1B O 0.3378(8) 0.3598(8) -0.1439(7) 0.0214(9) Uiso 0.381(3) 1 d D U P A 2
O2B O 0.2814(15) 0.2378(16) 0.3641(13) 0.0529(18) Uani 0.381(3) 1 d . U P A 2
N2B N 0.4886(14) 0.2426(13) -0.0360(12) 0.0317(15) Uani 0.381(3) 1 d D U P A 2
F2 F -0.1075(3) 0.0850(4) -0.1073(4) 0.0557(11) Uani 1 1 d . U . . .
O3 O 0.1312(5) -0.1372(4) -0.1891(5) 0.0656(16) Uani 1 1 d . U . . .
N1 N 0.4925(4) 0.5245(4) -0.0422(4) 0.0348(11) Uani 1 1 d . U . . .
N3 N 0.2330(4) 0.3644(4) 0.0369(3) 0.0265(8) Uani 1 1 d . U . . .
C1 C 0.4120(5) 0.4512(5) -0.1263(4) 0.0371(12) Uani 1 1 d . U . . .
C2A C 0.3762(11) 0.2603(11) 0.1505(8) 0.0223(14) Uani 0.619(3) 1 d . U P A 1
C3A C 0.3097(12) 0.2776(13) 0.2257(10) 0.0270(16) Uani 0.619(3) 1 d . U P A 1
H3A H 0.2633 0.3239 0.2218 0.032 Uiso 0.619(3) 1 calc R . P A 1
C4A C 0.3093(10) 0.2273(10) 0.3092(9) 0.0351(17) Uani 0.619(3) 1 d . U P A 1
C5A C 0.3815(9) 0.1631(9) 0.3173(9) 0.0368(17) Uani 0.619(3) 1 d . U P A 1
H5A H 0.3829 0.1299 0.3732 0.044 Uiso 0.619(3) 1 calc R . P A 1
C6A C 0.4489(10) 0.1488(8) 0.2453(10) 0.0318(16) Uani 0.619(3) 1 d . U P A 1
C7A C 0.4509(8) 0.1950(8) 0.1600(8) 0.0278(13) Uani 0.619(3) 1 d D U P A 1
C8A C 0.5204(8) 0.1833(7) 0.0797(9) 0.0313(15) Uani 0.619(3) 1 d D U P A 1
C9A C 0.6065(9) 0.1332(8) 0.0738(11) 0.0435(19) Uani 0.619(3) 1 d D U P A 1
H9A H 0.6245 0.1005 0.1270 0.052 Uiso 0.619(3) 1 calc R . P A 1
C10A C 0.6674(9) 0.1299(8) -0.0094(11) 0.048(2) Uani 0.619(3) 1 d D U P A 1
H10A H 0.7251 0.0941 -0.0128 0.057 Uiso 0.619(3) 1 calc R . P A 1
C11A C 0.6433(11) 0.1798(9) -0.0884(13) 0.048(2) Uani 0.619(3) 1 d D U P A 1
H11A H 0.6841 0.1800 -0.1452 0.058 Uiso 0.619(3) 1 calc R . P A 1
C12A C 0.5579(8) 0.2274(8) -0.0776(9) 0.0366(18) Uani 0.619(3) 1 d D U P A 1
H12A H 0.5385 0.2603 -0.1302 0.044 Uiso 0.619(3) 1 calc R . P A 1
C13A C 0.2128(18) 0.1775(19) 0.4468(13) 0.079(4) Uani 0.619(3) 1 d . U P A 1
H13A H 0.1907 0.0976 0.4079 0.118 Uiso 0.619(3) 1 calc GR . P A 1
H13B H 0.1451 0.1859 0.4789 0.118 Uiso 0.619(3) 1 calc GR . P A 1
H13C H 0.2869 0.2025 0.5021 0.118 Uiso 0.619(3) 1 calc GR . P A 1
C2B C 0.388(2) 0.260(2) 0.1252(14) 0.0223(14) Uani 0.381(3) 1 d . U P A 2
C3B C 0.331(2) 0.272(2) 0.2092(17) 0.0270(16) Uani 0.381(3) 1 d . U P A 2
H3B H 0.2827 0.3170 0.2130 0.032 Uiso 0.381(3) 1 calc R . P A 2
C4B C 0.3421(17) 0.2212(18) 0.2886(15) 0.0351(17) Uani 0.381(3) 1 d . U P A 2
C5B C 0.4177(18) 0.1560(15) 0.2824(17) 0.0368(17) Uani 0.381(3) 1 d . U P A 2
H5B H 0.4286 0.1196 0.3345 0.044 Uiso 0.381(3) 1 calc R . P A 2
C6B C 0.4715(15) 0.1477(13) 0.2033(15) 0.0318(16) Uani 0.381(3) 1 d . U P A 2
C7B C 0.4649(14) 0.1953(13) 0.1218(13) 0.0278(13) Uani 0.381(3) 1 d D U P A 2
C8B C 0.5220(13) 0.1917(13) 0.0327(13) 0.0313(15) Uani 0.381(3) 1 d D U P A 2
C9B C 0.6114(15) 0.1409(13) 0.0133(16) 0.0435(19) Uani 0.381(3) 1 d D U P A 2
H9B H 0.6400 0.1058 0.0599 0.052 Uiso 0.381(3) 1 calc R . P A 2
C10B C 0.6520(17) 0.1474(17) -0.0785(19) 0.048(2) Uani 0.381(3) 1 d D U P A 2
H10B H 0.7128 0.1170 -0.0922 0.057 Uiso 0.381(3) 1 calc R . P A 2
C11B C 0.6123(15) 0.1946(13) -0.1536(18) 0.048(2) Uani 0.381(3) 1 d D U P A 2
H11B H 0.6394 0.1917 -0.2177 0.058 Uiso 0.381(3) 1 calc R . P A 2
C12B C 0.5310(14) 0.2452(13) -0.1265(14) 0.0366(18) Uani 0.381(3) 1 d D U P A 2
H12B H 0.5038 0.2826 -0.1715 0.044 Uiso 0.381(3) 1 calc R . P A 2
C13B C 0.278(3) 0.173(3) 0.438(2) 0.079(4) Uani 0.381(3) 1 d . U P A 2
H13D H 0.2598 0.0935 0.4000 0.118 Uiso 0.381(3) 1 calc GR . P A 2
H13E H 0.2137 0.1768 0.4770 0.118 Uiso 0.381(3) 1 calc GR . P A 2
H13F H 0.3577 0.2040 0.4877 0.118 Uiso 0.381(3) 1 calc GR . P A 2
C14 C 0.2236(5) 0.1608(5) -0.0506(4) 0.0329(11) Uani 1 1 d . U . . .
C15 C 0.2251(5) 0.0552(5) -0.0968(5) 0.0460(16) Uani 1 1 d . U . . .
H15 H 0.3015 0.0461 -0.0948 0.055 Uiso 1 1 calc R . . . .
C16 C 0.1163(5) -0.0381(5) -0.1462(5) 0.0429(14) Uani 1 1 d . U . . .
C17 C 0.0036(5) -0.0278(5) -0.1497(4) 0.0387(12) Uani 1 1 d . U . . .
H17 H -0.0708 -0.0905 -0.1843 0.046 Uiso 1 1 calc R . . . .
C18 C 0.0039(5) 0.0763(5) -0.1014(5) 0.0359(12) Uani 1 1 d . U . . .
C19 C 0.1089(4) 0.1726(5) -0.0507(4) 0.0287(10) Uani 1 1 d . U . . .
C20 C 0.1155(4) 0.2853(5) 0.0029(4) 0.0278(10) Uani 1 1 d . U . . .
C21 C 0.0167(5) 0.3170(6) 0.0237(6) 0.0416(14) Uani 1 1 d . U . . .
H21 H -0.0652 0.2627 -0.0011 0.050 Uiso 1 1 calc R . . . .
C22 C 0.0384(5) 0.4263(6) 0.0796(6) 0.0462(15) Uani 1 1 d . U . . .
H22 H -0.0282 0.4473 0.0959 0.055 Uiso 1 1 calc R . . . .
C23 C 0.1579(5) 0.5065(5) 0.1125(6) 0.0427(15) Uani 1 1 d . U . . .
H23 H 0.1743 0.5833 0.1490 0.051 Uiso 1 1 calc R . . . .
C24 C 0.2519(5) 0.4713(5) 0.0906(4) 0.0317(11) Uiso 1 1 d . U . . .
H24 H 0.3340 0.5252 0.1146 0.038 Uiso 1 1 calc R . . . .
C25 C 0.0255(7) -0.2306(6) -0.2554(6) 0.064(2) Uani 1 1 d . U . . .
H25A H -0.0062 -0.2092 -0.3151 0.095 Uiso 1 1 calc GR . . . .
H25B H -0.0380 -0.2510 -0.2151 0.095 Uiso 1 1 calc GR . . . .
H25C H 0.0483 -0.2958 -0.2815 0.095 Uiso 1 1 calc GR . . . .
C26 C 0.3800(5) 0.4905(5) -0.2163(5) 0.0403(13) Uani 1 1 d . U . . .
C27 C 0.4019(6) 0.4446(8) -0.3137(5) 0.0589(19) Uani 1 1 d . U . . .
H27 H 0.4424 0.3926 -0.3204 0.071 Uiso 1 1 calc R . . . .
C28 C 0.3645(7) 0.4748(8) -0.3999(6) 0.0619(19) Uani 1 1 d . U . . .
H28 H 0.3804 0.4432 -0.4656 0.074 Uiso 1 1 calc R . . . .
C29 C 0.3040(5) 0.5504(6) -0.3944(5) 0.0475(14) Uani 1 1 d . U . . .
C30 C 0.2798(7) 0.5912(6) -0.2969(5) 0.0497(15) Uani 1 1 d . U . . .
H30 H 0.2361 0.6407 -0.2899 0.060 Uiso 1 1 calc R . . . .
C31 C 0.3179(6) 0.5612(5) -0.2098(5) 0.0468(14) Uani 1 1 d . U . . .
H31 H 0.3003 0.5907 -0.1444 0.056 Uiso 1 1 calc R . . . .
C32 C 0.2602(6) 0.5811(7) -0.4928(5) 0.0542(16) Uani 1 1 d . U . . .
C33 C 0.1472(7) 0.4818(8) -0.5621(7) 0.070(2) Uani 1 1 d . U . . .
H33A H 0.1677 0.4144 -0.5830 0.104 Uiso 1 1 calc GR . . . .
H33B H 0.1192 0.5003 -0.6251 0.104 Uiso 1 1 calc GR . . . .
H33C H 0.0817 0.4665 -0.5229 0.104 Uiso 1 1 calc GR . . . .
C34 C 0.2296(9) 0.6860(7) -0.4656(6) 0.069(2) Uani 1 1 d . U . . .
H34A H 0.1583 0.6709 -0.4330 0.104 Uiso 1 1 calc GR . . . .
H34B H 0.2105 0.7062 -0.5298 0.104 Uiso 1 1 calc GR . . . .
H34C H 0.3002 0.7489 -0.4163 0.104 Uiso 1 1 calc GR . . . .
C35 C 0.3605(8) 0.6006(11) -0.5579(7) 0.083(3) Uani 1 1 d . U . . .
H35A H 0.4383 0.6572 -0.5126 0.124 Uiso 1 1 calc GR . . . .
H35B H 0.3359 0.6279 -0.6159 0.124 Uiso 1 1 calc GR . . . .
H35C H 0.3709 0.5290 -0.5864 0.124 Uiso 1 1 calc GR . . . .
Cl1 Cl -0.0236(3) 0.3168(4) -0.2563(3) 0.1219(13) Uani 1 1 d . U . . .
C36 C 0.0852(8) 0.2733(9) -0.2968(8) 0.073(2) Uani 1 1 d D U . . .
H36C H 0.1299 0.2553 -0.2401 0.088 Uiso 0.381(3) 1 calc R . P A 2
H36D H 0.1448 0.3319 -0.3197 0.088 Uiso 0.381(3) 1 calc R . P A 2
H36A H 0.1142 0.3102 -0.3505 0.088 Uiso 0.619(3) 1 calc R . P A 1
H36B H 0.1557 0.3007 -0.2362 0.088 Uiso 0.619(3) 1 calc R . P A 1
Cl2A Cl 0.0460(5) 0.1367(3) -0.3463(4) 0.0819(10) Uani 0.619(3) 1 d D U P A 1
Cl3A Cl 0.4613(4) 0.1316(4) -0.3628(4) 0.0907(14) Uani 0.619(3) 1 d D U P A 1
Cl4A Cl 0.2111(5) -0.0394(3) -0.4192(4) 0.0882(13) Uani 0.619(3) 1 d D U P A 1
C37A C 0.3331(12) 0.0667(15) -0.3125(15) 0.092(6) Uiso 0.619(3) 1 d D U P A 1
H37A H 0.3039 0.1248 -0.2762 0.111 Uiso 0.619(3) 1 calc R . P A 1
H37B H 0.3574 0.0307 -0.2606 0.111 Uiso 0.619(3) 1 calc R . P A 1
Cl2B Cl -0.0075(7) 0.1357(5) -0.4160(6) 0.0819(10) Uani 0.381(3) 1 d D U P A 2
Cl3B Cl 0.5207(16) 0.1118(13) -0.4428(12) 0.183(6) Uani 0.381(3) 1 d D U P A 2
Cl4B Cl 0.2910(13) 0.0450(12) -0.3617(11) 0.136(4) Uiso 0.381(3) 1 d D U P A 2
C37B C 0.3785(18) 0.003(2) -0.452(2) 0.084(8) Uiso 0.381(3) 1 d D U P A 2
H37C H 0.3943 -0.0626 -0.4387 0.101 Uiso 0.381(3) 1 calc R . P A 2
H37D H 0.3290 -0.0216 -0.5245 0.101 Uiso 0.381(3) 1 calc R . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
1.00 1.00 2.00 0.1450
-1.00 -1.00 -2.00 0.1900
1.00 0.00 -1.00 0.1730
-1.00 0.00 1.00 0.1250
-1.00 2.00 -2.00 0.1400
1.00 -2.00 2.00 0.1580
-2.00 -2.00 1.00 0.1100
2.00 -1.00 1.00 0.1870
-1.00 0.00 0.00 0.0900
0.00 -1.00 0.00 0.1310
-1.00 2.00 2.00 0.1990
0.00 1.00 0.00 0.2250
1.00 0.00 -2.00 0.1770
1.00 2.00 -2.00 0.2110
1.00 0.00 1.00 0.1340
1.00 -2.00 0.00 0.1540
-1.00 2.00 0.00 0.2170
0.00 1.00 -2.00 0.1590
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
O1A IrA N1 72.0(2) . 2_665
N2A IrA O1A 96.6(3) . .
N2A IrA N1 92.7(3) . 2_665
N2A IrA N3 174.8(3) . .
N3 IrA O1A 87.9(2) . .
N3 IrA N1 91.15(18) . 2_665
C2A IrA O1A 177.0(4) . .
C2A IrA N2A 81.0(4) . .
C2A IrA N1 109.9(4) . 2_665
C2A IrA N3 94.4(3) . .
C14 IrA O1A 89.4(2) . .
C14 IrA N2A 97.3(3) . .
C14 IrA N1 159.8(2) . 2_665
C14 IrA N3 80.1(2) . .
C14 IrA C2A 89.1(4) . .
C1 O1A IrA 115.9(4) . .
C4A O2A C13A 116.7(11) . .
C8A N2A IrA 116.0(6) . .
C12A N2A IrA 123.8(8) . .
C12A N2A C8A 120.2(9) . .
N2B IrB O1B 97.7(5) . .
N2B IrB N1 89.8(5) . 2_665
N2B IrB C14 91.7(5) . .
N1 IrB O1B 80.5(3) 2_665 .
N3 IrB O1B 87.3(3) . .
N3 IrB N2B 171.4(4) . .
N3 IrB N1 97.9(2) . 2_665
N3 IrB C2B 94.3(6) . .
N3 IrB C14 80.8(2) . .
C2B IrB O1B 175.2(7) . .
C2B IrB N2B 80.1(7) . .
C2B IrB N1 103.6(7) . 2_665
C2B IrB C14 79.8(7) . .
C14 IrB O1B 96.1(3) . .
C14 IrB N1 176.5(3) . 2_665
C1 O1B IrB 104.5(6) . .
C4B O2B C13B 117.5(18) . .
C8B N2B IrB 116.4(10) . .
C8B N2B C12B 123.6(14) . .
C12B N2B IrB 120.0(12) . .
C16 O3 C25 117.4(6) . .
N1 N1 IrA 114.5(4) 2_665 2_665
N1 N1 IrB 106.8(4) 2_665 2_665
C1 N1 IrA 131.7(4) . 2_665
C1 N1 IrB 139.0(4) . 2_665
C1 N1 N1 112.8(5) . 2_665
C20 N3 IrA 115.4(3) . .
C20 N3 IrB 117.4(4) . .
C24 N3 IrA 124.9(4) . .
C24 N3 IrB 123.3(4) . .
C24 N3 C20 119.2(5) . .
O1A C1 C26 121.3(5) . .
O1B C1 N1 134.2(7) . .
O1B C1 C26 105.1(6) . .
N1 C1 O1A 119.5(6) . .
N1 C1 C26 119.1(5) . .
C3A C2A IrA 127.7(9) . .
C3A C2A C7A 119.1(10) . .
C7A C2A IrA 112.9(6) . .
C2A C3A C4A 121.0(10) . .
O2A C4A C3A 115.4(9) . .
O2A C4A C5A 125.2(11) . .
C5A C4A C3A 119.4(10) . .
C6A C5A C4A 119.4(10) . .
F1A C6A C7A 118.7(11) . .
C5A C6A F1A 117.8(11) . .
C5A C6A C7A 123.5(9) . .
C2A C7A C8A 115.7(9) . .
C6A C7A C2A 117.6(9) . .
C6A C7A C8A 126.7(10) . .
N2A C8A C7A 113.8(8) . .
N2A C8A C9A 118.1(10) . .
C9A C8A C7A 128.1(11) . .
C8A C9A C10A 121.0(12) . .
C9A C10A C11A 120.3(10) . .
C12A C11A C10A 115.5(12) . .
C11A C12A N2A 124.9(12) . .
C3B C2B IrB 127.2(16) . .
C3B C2B C7B 118.2(17) . .
C7B C2B IrB 114.5(11) . .
C2B C3B C4B 123.3(18) . .
O2B C4B C3B 117.3(16) . .
O2B C4B C5B 125.4(19) . .
C3B C4B C5B 117.3(17) . .
C6B C5B C4B 118.1(18) . .
C5B C6B F1B 118.4(17) . .
C5B C6B C7B 127.8(16) . .
C7B C6B F1B 113.8(15) . .
C2B C7B C8B 113.4(15) . .
C6B C7B C2B 115.3(14) . .
C6B C7B C8B 131.4(15) . .
N2B C8B C7B 115.4(13) . .
N2B C8B C9B 119.0(15) . .
C7B C8B C9B 125.6(16) . .
C10B C9B C8B 114.7(18) . .
C9B C10B C11B 126.6(17) . .
C12B C11B C10B 114.6(18) . .
N2B C12B C11B 121.3(19) . .
C15 C14 IrA 125.6(4) . .
C15 C14 IrB 128.6(4) . .
C15 C14 C19 119.0(5) . .
C19 C14 IrA 115.5(4) . .
C19 C14 IrB 111.6(4) . .
C14 C15 C16 121.2(6) . .
O3 C16 C15 115.1(6) . .
O3 C16 C17 124.2(5) . .
C17 C16 C15 120.8(6) . .
C18 C17 C16 117.2(5) . .
F2 C18 C17 116.2(5) . .
F2 C18 C19 118.9(6) . .
C17 C18 C19 124.8(5) . .
C14 C19 C20 115.4(4) . .
C18 C19 C14 117.0(5) . .
C18 C19 C20 127.6(5) . .
N3 C20 C19 113.4(4) . .
N3 C20 C21 119.7(5) . .
C21 C20 C19 126.8(5) . .
C22 C21 C20 120.0(5) . .
C21 C22 C23 119.9(6) . .
C24 C23 C22 118.0(6) . .
N3 C24 C23 123.1(5) . .
C27 C26 C1 119.4(7) . .
C31 C26 C1 121.4(5) . .
C31 C26 C27 118.9(7) . .
C28 C27 C26 119.8(8) . .
C27 C28 C29 122.4(6) . .
C28 C29 C32 121.5(6) . .
C30 C29 C28 116.2(7) . .
C30 C29 C32 122.2(7) . .
C31 C30 C29 121.4(7) . .
C26 C31 C30 121.3(6) . .
C29 C32 C35 109.9(7) . .
C33 C32 C29 108.9(7) . .
C33 C32 C35 107.3(6) . .
C34 C32 C29 112.7(6) . .
C34 C32 C33 109.1(7) . .
C34 C32 C35 108.7(8) . .
Cl1 C36 Cl2B 103.8(5) . .
Cl2A C36 Cl1 116.6(6) . .
Cl3A C37A Cl4A 109.7(10) . .
Cl3B C37B Cl4B 113.9(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
IrA O1A 2.130(6) .
IrA N2A 2.026(9) .
IrA N1 2.220(5) 2_665
IrA N3 2.072(5) .
IrA C2A 2.003(11) .
IrA C14 1.979(5) .
F1A C6A 1.356(12) .
O1A C1 1.376(8) .
O2A C4A 1.351(12) .
O2A C13A 1.453(17) .
N2A C8A 1.368(13) .
N2A C12A 1.360(11) .
IrB O1B 2.149(9) .
IrB N2B 2.022(15) .
IrB N1 2.089(5) 2_665
IrB N3 1.976(5) .
IrB C2B 2.01(2) .
IrB C14 2.047(6) .
F1B C6B 1.405(18) .
O1B C1 1.169(10) .
O2B C4B 1.33(2) .
O2B C13B 1.45(3) .
N2B C8B 1.349(17) .
N2B C12B 1.371(16) .
F2 C18 1.355(7) .
O3 C16 1.368(8) .
O3 C25 1.428(7) .
N1 IrA 2.220(5) 2_665
N1 IrB 2.089(5) 2_665
N1 N1 1.444(11) 2_665
N1 C1 1.310(7) .
N3 C20 1.367(6) .
N3 C24 1.343(7) .
C1 C26 1.473(10) .
C2A C3A 1.376(11) .
C2A C7A 1.434(15) .
C3A C4A 1.424(17) .
C4A C5A 1.396(15) .
C5A C6A 1.345(14) .
C6A C7A 1.411(16) .
C7A C8A 1.442(12) .
C8A C9A 1.385(12) .
C9A C10A 1.399(16) .
C10A C11A 1.41(2) .
C11A C12A 1.359(15) .
C2B C3B 1.38(2) .
C2B C7B 1.44(2) .
C3B C4B 1.39(3) .
C4B C5B 1.43(3) .
C5B C6B 1.30(3) .
C6B C7B 1.38(3) .
C7B C8B 1.440(17) .
C8B C9B 1.45(2) .
C9B C10B 1.38(2) .
C10B C11B 1.41(3) .
C11B C12B 1.38(2) .
C14 C15 1.383(8) .
C14 C19 1.417(7) .
C15 C16 1.395(7) .
C16 C17 1.382(9) .
C17 C18 1.363(9) .
C18 C19 1.391(7) .
C19 C20 1.454(8) .
C20 C21 1.403(7) .
C21 C22 1.371(10) .
C22 C23 1.390(8) .
C23 C24 1.377(8) .
C26 C27 1.396(8) .
C26 C31 1.356(10) .
C27 C28 1.375(12) .
C28 C29 1.396(11) .
C29 C30 1.394(8) .
C29 C32 1.544(11) .
C30 C31 1.385(11) .
C32 C33 1.518(9) .
C32 C34 1.510(12) .
C32 C35 1.545(10) .
Cl1 C36 1.672(9) .
C36 Cl2A 1.631(10) .
C36 Cl2B 1.974(12) .
Cl3A C37A 1.769(14) .
Cl4A C37A 1.810(14) .
Cl3B C37B 1.769(16) .
Cl4B C37B 1.792(16) .
