#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:40:42 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 266039 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/72/7707212.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_7707212
loop_
_publ_author_name
'Tatarin, Sergei V.'
'Kalle, Paulina'
'Taydakov, Ilya V.'
'Varaksina, Evgenia A.'
'Korshunov, Vladislav M.'
'Bezzubov, Stanislav I.'
_publ_section_title
;
 Sterically hindered phenanthroimidazole ligands drive the structural
 flexibility and facile ligand exchange in cyclometalated iridium(III)
 complexes.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6889
_journal_page_last               6900
_journal_paper_doi               10.1039/d1dt00820j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C108 H64 Cl2 F4 Ir2 N8'
_chemical_formula_sum            'C108 H64 Cl2 F4 Ir2 N8'
_chemical_formula_weight         2004.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-12-22
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-12-23 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.799(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.578(10)
_cell_length_b                   24.131(8)
_cell_length_c                   20.493(8)
_cell_measurement_reflns_used    7100
_cell_measurement_temperature    230.0
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.19
_cell_volume                     11712(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      230.0
_diffrn_detector                 'Bruker PHOTON III CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.1052
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28161
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.720
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.363
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1265 before and 0.0561 after correction.
The Ratio of minimum to maximum transmission is 0.6941.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_description       block
_exptl_crystal_F_000             3968
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2'
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.569
_refine_diff_density_min         -2.598
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         10334
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0544
_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)+(0.0740P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1488
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6522
_reflns_number_total             10334
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00820j2.cif
_cod_data_source_block           st2102d
_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/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7707205--7707218.cif.
;
_cod_database_code               7707212
_shelx_shelxl_version_number     2018/3
_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   0.798
_shelx_estimated_absorpt_t_min   0.483
_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
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C5(H5), C16(H16), C36(H36), C19(H19), C23(H23), C25(H25), C22(H22),
 C4(H4), C24(H24), C9(H9), C2(H2), C12(H12), C32(H32), C40(H40), C52(H52),
 C29(H29), C10(H10), C37(H37), C39(H39), C38(H38), C11(H11), C43(H43), C18(H18),
  C31(H31), C17(H17), C44(H44), C46(H46), C49(H49), C51(H51), C50(H50), C45(H45)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.500000 0.40038(2) 0.750000 0.03124(14) Uani 1 2 d S T P . .
Ir2 Ir 0.500000 0.23538(2) 0.750000 0.03587(15) Uani 1 2 d S T P . .
Cl1 Cl 0.43426(6) 0.31789(7) 0.71571(10) 0.0262(4) Uani 1 1 d . . . . .
F1 F 0.6499(2) 0.5542(2) 0.9546(3) 0.0696(16) Uani 1 1 d . . . . .
N1 N 0.5029(2) 0.4074(2) 0.6507(4) 0.0307(15) Uani 1 1 d . . . . .
N3 N 0.4511(2) 0.2270(3) 0.6234(4) 0.0412(18) Uani 1 1 d . . . . .
N2 N 0.5587(2) 0.4278(3) 0.6145(4) 0.0348(15) Uani 1 1 d . . . . .
N4 N 0.3681(3) 0.1989(3) 0.5144(4) 0.050(2) Uani 1 1 d . . . . .
C13 C 0.6138(3) 0.4918(3) 0.5931(5) 0.043(2) Uani 1 1 d . . . . .
H13 H 0.582472 0.515420 0.561866 0.052 Uiso 1 1 calc R U . . .
C8 C 0.6103(3) 0.4433(3) 0.6253(5) 0.0363(19) Uani 1 1 d . . . . .
C27 C 0.4759(3) 0.3927(3) 0.5708(5) 0.0351(19) Uani 1 1 d . . . . .
C14 C 0.5109(3) 0.4036(3) 0.5483(5) 0.0354(19) Uani 1 1 d . . . . .
C5 C 0.6296(3) 0.4966(3) 0.7778(5) 0.043(2) Uani 1 1 d . . . . .
H5 H 0.644971 0.498862 0.748933 0.052 Uiso 1 1 calc R U . . .
C26 C 0.4180(3) 0.3732(3) 0.5111(5) 0.0354(19) Uani 1 1 d . . . . .
F2 F 0.4025(3) 0.0901(3) 0.8300(4) 0.098(2) Uani 1 1 d . . . . .
C15 C 0.4947(4) 0.3925(3) 0.4678(5) 0.043(2) Uani 1 1 d . . . . .
C6 C 0.5838(3) 0.4622(3) 0.7491(4) 0.0298(17) Uani 1 1 d . . . . .
C16 C 0.5309(4) 0.4010(4) 0.4445(6) 0.055(3) Uani 1 1 d . . . . .
H16 H 0.567742 0.414166 0.483049 0.066 Uiso 1 1 calc R U . . .
C1 C 0.5604(3) 0.4567(3) 0.7930(5) 0.041(2) Uani 1 1 d . . . . .
C53 C 0.4969(4) 0.2479(3) 0.5531(6) 0.046(2) Uani 1 1 d . . . . .
C36 C 0.2667(4) 0.2105(4) 0.4374(5) 0.054(2) Uani 1 1 d . . . . .
H36 H 0.272388 0.248397 0.450818 0.065 Uiso 1 1 calc R U . . .
C7 C 0.5515(3) 0.4314(3) 0.6746(5) 0.0346(18) Uani 1 1 d . . . . .
C54 C 0.4521(3) 0.2339(3) 0.5575(5) 0.037(2) Uani 1 1 d . . . . .
C19 C 0.4210(4) 0.3654(4) 0.3300(5) 0.054(2) Uani 1 1 d . . . . .
H19 H 0.383719 0.353683 0.290233 0.065 Uiso 1 1 calc R U . . .
C23 C 0.3079(4) 0.3420(4) 0.3936(5) 0.054(2) Uani 1 1 d . . . . .
H23 H 0.270580 0.330431 0.353657 0.065 Uiso 1 1 calc R U . . .
C34 C 0.4010(3) 0.2044(3) 0.5971(5) 0.040(2) Uani 1 1 d . . . . .
C25 C 0.3795(3) 0.3679(3) 0.5298(5) 0.0341(18) Uani 1 1 d . . . . .
H25 H 0.391159 0.374979 0.582892 0.041 Uiso 1 1 calc R U . . .
C22 C 0.3446(3) 0.3481(4) 0.3738(5) 0.046(2) Uani 1 1 d . . . . .
H22 H 0.331510 0.341253 0.319977 0.055 Uiso 1 1 calc R U . . .
C20 C 0.4393(3) 0.3731(4) 0.4089(5) 0.043(2) Uani 1 1 d . . . . .
C4 C 0.6532(3) 0.5277(3) 0.8481(5) 0.043(2) Uani 1 1 d . . . . .
H4 H 0.684647 0.550689 0.868101 0.052 Uiso 1 1 calc R U . . .
C24 C 0.3251(3) 0.3526(4) 0.4700(5) 0.048(2) Uani 1 1 d . . . . .
H24 H 0.299251 0.349333 0.482306 0.058 Uiso 1 1 calc R U . . .
C28 C 0.4443(4) 0.1810(4) 0.7341(6) 0.049(2) Uani 1 1 d . . . . .
C21 C 0.4006(3) 0.3640(3) 0.4313(5) 0.040(2) Uani 1 1 d . . . . .
C9 C 0.6571(3) 0.4100(4) 0.6725(5) 0.044(2) Uani 1 1 d . . . . .
H9 H 0.654850 0.377676 0.696111 0.053 Uiso 1 1 calc R U . . .
C35 C 0.3122(3) 0.1766(4) 0.4636(5) 0.050(2) Uani 1 1 d . . . . .
C2 C 0.5853(3) 0.4893(3) 0.8635(5) 0.043(2) Uani 1 1 d . . . . .
H2 H 0.571588 0.487321 0.894640 0.051 Uiso 1 1 calc R U . . .
C48 C 0.4865(4) 0.2446(4) 0.4764(6) 0.054(3) Uani 1 1 d . . . . .
C3 C 0.6286(3) 0.5232(3) 0.8867(5) 0.045(2) Uani 1 1 d . . . . .
C12 C 0.6636(4) 0.5042(4) 0.6076(6) 0.057(3) Uani 1 1 d . . . . .
H12 H 0.666267 0.536943 0.585259 0.068 Uiso 1 1 calc R U . . .
C47 C 0.4317(4) 0.2301(4) 0.4054(6) 0.060(3) Uani 1 1 d . . . . .
C42 C 0.3869(4) 0.2163(4) 0.4096(6) 0.052(2) Uani 1 1 d . . . . .
C33 C 0.3924(3) 0.1796(4) 0.6526(5) 0.045(2) Uani 1 1 d . . . . .
C32 C 0.3449(3) 0.1514(4) 0.6352(6) 0.055(3) Uani 1 1 d . . . . .
H32 H 0.310873 0.152759 0.582281 0.066 Uiso 1 1 calc R U . . .
C41 C 0.4004(4) 0.2172(4) 0.4880(5) 0.044(2) Uani 1 1 d . . . . .
C40 C 0.3043(4) 0.1211(4) 0.4427(6) 0.062(3) Uani 1 1 d . . . . .
H40 H 0.335257 0.098546 0.458315 0.074 Uiso 1 1 calc R U . . .
C52 C 0.5529(4) 0.2602(3) 0.6246(6) 0.050(2) Uani 1 1 d . . . . .
H52 H 0.559871 0.262468 0.675700 0.060 Uiso 1 1 calc R U . . .
C29 C 0.4456(3) 0.1495(4) 0.7918(6) 0.048(2) Uani 1 1 d . . . . .
H29 H 0.478672 0.148122 0.845665 0.058 Uiso 1 1 calc R U . . .
C10 C 0.7070(4) 0.4235(5) 0.6856(6) 0.064(3) Uani 1 1 d . . . . .
H10 H 0.738500 0.399951 0.716233 0.077 Uiso 1 1 calc R U . . .
C37 C 0.2133(4) 0.1888(4) 0.3916(6) 0.056(3) Uani 1 1 d . . . . .
H37 H 0.182379 0.212087 0.373531 0.067 Uiso 1 1 calc R U . . .
C39 C 0.2512(4) 0.0993(4) 0.3992(6) 0.066(3) Uani 1 1 d . . . . .
H39 H 0.245411 0.061289 0.387014 0.080 Uiso 1 1 calc R U . . .
C38 C 0.2043(4) 0.1350(5) 0.3723(6) 0.072(3) Uani 1 1 d . . . . .
H38 H 0.167437 0.120589 0.341185 0.086 Uiso 1 1 calc R U . . .
C11 C 0.7105(4) 0.4710(4) 0.6538(6) 0.064(3) Uani 1 1 d . . . . .
H11 H 0.744659 0.481292 0.663289 0.077 Uiso 1 1 calc R U . . .
C43 C 0.3331(4) 0.2043(4) 0.3364(6) 0.069(3) Uani 1 1 d . . . . .
H43 H 0.303010 0.196101 0.338628 0.083 Uiso 1 1 calc R U . . .
C30 C 0.3998(4) 0.1210(4) 0.7710(7) 0.063(3) Uani 1 1 d . . . . .
C18 C 0.4574(5) 0.3748(5) 0.3075(6) 0.072(3) Uani 1 1 d . . . . .
H18 H 0.443859 0.370599 0.252978 0.087 Uiso 1 1 calc R U . . .
C31 C 0.3475(4) 0.1216(4) 0.6950(7) 0.067(3) Uani 1 1 d . . . . .
H31 H 0.316026 0.102897 0.684910 0.081 Uiso 1 1 calc R U . . .
C17 C 0.5126(4) 0.3901(4) 0.3661(6) 0.068(3) Uani 1 1 d . . . . .
H17 H 0.537803 0.393043 0.352639 0.082 Uiso 1 1 calc R U . . .
C44 C 0.3238(6) 0.2043(5) 0.2615(7) 0.092(4) Uani 1 1 d . . . . .
H44 H 0.287806 0.196074 0.213642 0.111 Uiso 1 1 calc R U . . .
C46 C 0.4210(5) 0.2274(4) 0.3279(7) 0.077(3) Uani 1 1 d . . . . .
H46 H 0.450899 0.233193 0.324380 0.092 Uiso 1 1 calc R U . . .
C49 C 0.5339(5) 0.2542(4) 0.4743(8) 0.070(3) Uani 1 1 d . . . . .
H49 H 0.528385 0.252491 0.424186 0.084 Uiso 1 1 calc R U . . .
C51 C 0.5967(4) 0.2689(4) 0.6183(7) 0.060(3) Uani 1 1 d . . . . .
H51 H 0.633333 0.276900 0.665040 0.072 Uiso 1 1 calc R U . . .
C50 C 0.5859(4) 0.2656(5) 0.5429(7) 0.074(3) Uani 1 1 d . . . . .
H50 H 0.615706 0.271471 0.539136 0.088 Uiso 1 1 calc R U . . .
C45 C 0.3675(6) 0.2164(5) 0.2576(7) 0.090(4) Uani 1 1 d . . . . .
H45 H 0.361118 0.217167 0.206791 0.108 Uiso 1 1 calc R U . . .
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'
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
Cl1 Ir1 Cl1 78.43(8) . 2_656 ?
N1 Ir1 Cl1 105.14(16) . . ?
N1 Ir1 Cl1 82.14(16) . 2_656 ?
N1 Ir1 Cl1 105.15(16) 2_656 2_656 ?
N1 Ir1 Cl1 82.14(16) 2_656 . ?
N1 Ir1 N1 170.8(3) . 2_656 ?
C1 Ir1 Cl1 170.3(2) . . ?
C1 Ir1 Cl1 170.3(2) 2_656 2_656 ?
C1 Ir1 Cl1 94.4(2) . 2_656 ?
C1 Ir1 Cl1 94.4(2) 2_656 . ?
C1 Ir1 N1 80.0(3) 2_656 2_656 ?
C1 Ir1 N1 93.6(3) . 2_656 ?
C1 Ir1 N1 80.0(3) . . ?
C1 Ir1 N1 93.6(3) 2_656 . ?
C1 Ir1 C1 93.3(4) . 2_656 ?
Cl1 Ir2 Cl1 78.41(8) 2_656 . ?
N3 Ir2 Cl1 83.54(18) 2_656 2_656 ?
N3 Ir2 Cl1 105.19(18) . 2_656 ?
N3 Ir2 Cl1 105.19(18) 2_656 . ?
N3 Ir2 Cl1 83.54(18) . . ?
N3 Ir2 N3 168.9(4) . 2_656 ?
C28 Ir2 Cl1 168.5(3) 2_656 . ?
C28 Ir2 Cl1 168.5(3) . 2_656 ?
C28 Ir2 Cl1 92.9(2) 2_656 2_656 ?
C28 Ir2 Cl1 92.9(2) . . ?
C28 Ir2 N3 80.9(3) . . ?
C28 Ir2 N3 91.7(3) 2_656 . ?
C28 Ir2 N3 80.9(3) 2_656 2_656 ?
C28 Ir2 N3 91.7(3) . 2_656 ?
C28 Ir2 C28 96.7(5) . 2_656 ?
Ir1 Cl1 Ir2 101.58(6) . . ?
C27 N1 Ir1 143.7(5) . . ?
C7 N1 Ir1 109.7(5) . . ?
C7 N1 C27 106.2(6) . . ?
C54 N3 Ir2 143.0(5) . . ?
C34 N3 Ir2 108.3(5) . . ?
C34 N3 C54 108.6(6) . . ?
C14 N2 C8 128.8(6) . . ?
C14 N2 C7 107.0(6) . . ?
C7 N2 C8 124.1(6) . . ?
C34 N4 C35 126.5(7) . . ?
C34 N4 C41 107.4(7) . . ?
C41 N4 C35 126.0(7) . . ?
C8 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
C12 C13 C8 117.9(8) . . ?
C13 C8 N2 121.3(7) . . ?
C13 C8 C9 120.1(7) . . ?
C9 C8 N2 118.5(7) . . ?
N1 C27 C14 109.3(7) . . ?
N1 C27 C26 129.5(7) . . ?
C14 C27 C26 120.9(7) . . ?
N2 C14 C27 106.5(7) . . ?
N2 C14 C15 130.5(7) . . ?
C27 C14 C15 122.9(7) . . ?
C6 C5 H5 119.2 . . ?
C6 C5 C4 121.5(8) . . ?
C4 C5 H5 119.2 . . ?
C25 C26 C27 122.1(7) . . ?
C21 C26 C27 117.0(7) . . ?
C21 C26 C25 120.6(7) . . ?
C16 C15 C14 123.9(8) . . ?
C20 C15 C14 117.4(7) . . ?
C20 C15 C16 118.7(8) . . ?
C5 C6 C1 120.4(7) . . ?
C5 C6 C7 128.5(7) . . ?
C1 C6 C7 111.0(6) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(9) . . ?
C17 C16 H16 119.5 . . ?
C6 C1 Ir1 115.4(6) . . ?
C2 C1 Ir1 128.3(6) . . ?
C2 C1 C6 116.2(7) . . ?
C54 C53 C52 122.2(8) . . ?
C48 C53 C54 117.9(8) . . ?
C48 C53 C52 119.7(8) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C37 C36 C35 119.7(9) . . ?
N1 C7 N2 110.7(6) . . ?
N1 C7 C6 119.9(7) . . ?
N2 C7 C6 128.8(7) . . ?
N3 C54 C53 131.3(8) . . ?
N3 C54 C41 108.3(7) . . ?
C41 C54 C53 119.9(8) . . ?
C20 C19 H19 119.4 . . ?
C20 C19 C18 121.2(9) . . ?
C18 C19 H19 119.4 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C24 C23 C22 120.4(8) . . ?
N3 C34 N4 109.5(7) . . ?
N3 C34 C33 121.6(7) . . ?
N4 C34 C33 127.5(7) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 C26 119.4(8) . . ?
C24 C25 H25 120.3 . . ?
C23 C22 H22 119.0 . . ?
C23 C22 C21 122.0(8) . . ?
C21 C22 H22 119.0 . . ?
C15 C20 C21 120.0(8) . . ?
C19 C20 C15 119.2(8) . . ?
C19 C20 C21 120.7(8) . . ?
C5 C4 H4 121.7 . . ?
C3 C4 C5 116.5(8) . . ?
C3 C4 H4 121.7 . . ?
C23 C24 C25 120.9(8) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C33 C28 Ir2 114.4(6) . . ?
C29 C28 Ir2 129.0(7) . . ?
C29 C28 C33 116.1(8) . . ?
C26 C21 C20 121.5(7) . . ?
C22 C21 C26 116.6(7) . . ?
C22 C21 C20 121.8(8) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.5(8) . . ?
C10 C9 H9 119.7 . . ?
C36 C35 N4 119.4(8) . . ?
C36 C35 C40 120.7(8) . . ?
C40 C35 N4 119.8(8) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(8) . . ?
C3 C2 H2 119.8 . . ?
C53 C48 C47 120.5(9) . . ?
C53 C48 C49 117.1(9) . . ?
C47 C48 C49 122.4(10) . . ?
F1 C3 C4 118.0(7) . . ?
C2 C3 F1 117.2(8) . . ?
C2 C3 C4 124.8(8) . . ?
C13 C12 H12 118.6 . . ?
C13 C12 C11 122.7(9) . . ?
C11 C12 H12 118.6 . . ?
C42 C47 C48 121.7(9) . . ?
C42 C47 C46 117.8(9) . . ?
C46 C47 C48 120.5(10) . . ?
C41 C42 C47 115.4(8) . . ?
C41 C42 C43 125.8(9) . . ?
C43 C42 C47 118.7(9) . . ?
C34 C33 C28 109.6(7) . . ?
C32 C33 C34 128.9(8) . . ?
C32 C33 C28 121.1(8) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 C33 120.8(9) . . ?
C31 C32 H32 119.6 . . ?
C54 C41 N4 106.1(7) . . ?
C54 C41 C42 124.4(8) . . ?
C42 C41 N4 129.3(8) . . ?
C35 C40 H40 120.4 . . ?
C39 C40 C35 119.3(9) . . ?
C39 C40 H40 120.4 . . ?
C53 C52 H52 119.8 . . ?
C51 C52 C53 120.3(9) . . ?
C51 C52 H52 119.8 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.3(9) . . ?
C30 C29 H29 119.9 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(9) . . ?
C11 C10 H10 120.3 . . ?
C36 C37 H37 119.4 . . ?
C38 C37 C36 121.2(9) . . ?
C38 C37 H37 119.4 . . ?
C40 C39 H39 120.3 . . ?
C40 C39 C38 119.5(9) . . ?
C38 C39 H39 120.3 . . ?
C37 C38 C39 119.6(9) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C12 C11 H11 120.4 . . ?
C10 C11 C12 119.2(9) . . ?
C10 C11 H11 120.4 . . ?
C42 C43 H43 119.2 . . ?
C44 C43 C42 121.6(10) . . ?
C44 C43 H43 119.2 . . ?
F2 C30 C31 115.4(9) . . ?
C29 C30 F2 118.7(10) . . ?
C29 C30 C31 125.8(10) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 C19 119.6(9) . . ?
C17 C18 H18 120.2 . . ?
C32 C31 C30 115.6(8) . . ?
C32 C31 H31 122.2 . . ?
C30 C31 H31 122.2 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(9) . . ?
C18 C17 H17 120.0 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.6(11) . . ?
C45 C44 H44 120.2 . . ?
C47 C46 H46 119.3 . . ?
C45 C46 C47 121.5(11) . . ?
C45 C46 H46 119.3 . . ?
C48 C49 H49 119.3 . . ?
C50 C49 C48 121.4(11) . . ?
C50 C49 H49 119.3 . . ?
C52 C51 H51 120.3 . . ?
C50 C51 C52 119.3(10) . . ?
C50 C51 H51 120.3 . . ?
C49 C50 C51 122.1(9) . . ?
C49 C50 H50 118.9 . . ?
C51 C50 H50 118.9 . . ?
C44 C45 C46 120.6(12) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 Cl1 2.5690(18) . ?
Ir1 Cl1 2.5692(18) 2_656 ?
Ir1 N1 2.095(6) . ?
Ir1 N1 2.095(6) 2_656 ?
Ir1 C1 1.982(8) . ?
Ir1 C1 1.982(8) 2_656 ?
Ir2 Cl1 2.5695(18) . ?
Ir2 Cl1 2.5695(18) 2_656 ?
Ir2 N3 2.089(7) 2_656 ?
Ir2 N3 2.089(7) . ?
Ir2 C28 1.973(9) . ?
Ir2 C28 1.973(9) 2_656 ?
F1 C3 1.358(9) . ?
N1 C27 1.369(9) . ?
N1 C7 1.341(9) . ?
N3 C54 1.380(10) . ?
N3 C34 1.350(9) . ?
N2 C8 1.455(9) . ?
N2 C14 1.372(9) . ?
N2 C7 1.373(9) . ?
N4 C34 1.364(10) . ?
N4 C35 1.430(10) . ?
N4 C41 1.424(10) . ?
C13 H13 0.9400 . ?
C13 C8 1.376(11) . ?
C13 C12 1.349(11) . ?
C8 C9 1.376(10) . ?
C27 C14 1.388(11) . ?
C27 C26 1.463(10) . ?
C14 C15 1.440(11) . ?
C5 H5 0.9400 . ?
C5 C6 1.384(10) . ?
C5 C4 1.386(11) . ?
C26 C25 1.408(10) . ?
C26 C21 1.406(11) . ?
F2 C30 1.381(11) . ?
C15 C16 1.424(11) . ?
C15 C20 1.412(11) . ?
C6 C1 1.433(10) . ?
C6 C7 1.432(10) . ?
C16 H16 0.9400 . ?
C16 C17 1.379(12) . ?
C1 C2 1.403(11) . ?
C53 C54 1.420(11) . ?
C53 C48 1.411(12) . ?
C53 C52 1.439(12) . ?
C36 H36 0.9400 . ?
C36 C35 1.379(12) . ?
C36 C37 1.371(11) . ?
C54 C41 1.386(11) . ?
C19 H19 0.9400 . ?
C19 C20 1.376(11) . ?
C19 C18 1.419(13) . ?
C23 H23 0.9400 . ?
C23 C22 1.375(12) . ?
C23 C24 1.350(11) . ?
C34 C33 1.437(11) . ?
C25 H25 0.9400 . ?
C25 C24 1.367(10) . ?
C22 H22 0.9400 . ?
C22 C21 1.393(11) . ?
C20 C21 1.483(11) . ?
C4 H4 0.9400 . ?
C4 C3 1.364(11) . ?
C24 H24 0.9400 . ?
C28 C33 1.441(12) . ?
C28 C29 1.388(12) . ?
C9 H9 0.9400 . ?
C9 C10 1.374(11) . ?
C35 C40 1.383(12) . ?
C2 H2 0.9400 . ?
C2 C3 1.344(11) . ?
C48 C47 1.429(13) . ?
C48 C49 1.447(13) . ?
C12 H12 0.9400 . ?
C12 C11 1.375(13) . ?
C47 C42 1.419(13) . ?
C47 C46 1.422(13) . ?
C42 C41 1.403(12) . ?
C42 C43 1.415(12) . ?
C33 C32 1.401(11) . ?
C32 H32 0.9400 . ?
C32 C31 1.382(13) . ?
C40 H40 0.9400 . ?
C40 C39 1.364(12) . ?
C52 H52 0.9400 . ?
C52 C51 1.394(12) . ?
C29 H29 0.9400 . ?
C29 C30 1.341(12) . ?
C10 H10 0.9400 . ?
C10 C11 1.352(13) . ?
C37 H37 0.9400 . ?
C37 C38 1.337(13) . ?
C39 H39 0.9400 . ?
C39 C38 1.431(14) . ?
C38 H38 0.9400 . ?
C11 H11 0.9400 . ?
C43 H43 0.9400 . ?
C43 C44 1.389(15) . ?
C30 C31 1.389(14) . ?
C18 H18 0.9400 . ?
C18 C17 1.376(13) . ?
C31 H31 0.9400 . ?
C17 H17 0.9400 . ?
C44 H44 0.9400 . ?
C44 C45 1.373(16) . ?
C46 H46 0.9400 . ?
C46 C45 1.385(15) . ?
C49 H49 0.9400 . ?
C49 C50 1.353(14) . ?
C51 H51 0.9400 . ?
C51 C50 1.380(14) . ?
C50 H50 0.9400 . ?
C45 H45 0.9400 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N1 C27 C14 -167.2(6) . . . . ?
Ir1 N1 C27 C26 18.2(14) . . . . ?
Ir1 N1 C7 N2 169.7(5) . . . . ?
Ir1 N1 C7 C6 -18.5(8) . . . . ?
Ir1 C1 C2 C3 175.6(6) . . . . ?
Ir2 N3 C54 C53 6.6(15) . . . . ?
Ir2 N3 C54 C41 178.5(7) . . . . ?
Ir2 N3 C34 N4 179.5(5) . . . . ?
Ir2 N3 C34 C33 -13.2(10) . . . . ?
Ir2 C28 C33 C34 19.3(9) . . . . ?
Ir2 C28 C33 C32 -167.7(7) . . . . ?
Ir2 C28 C29 C30 169.7(7) . . . . ?
N1 C27 C14 N2 -2.9(9) . . . . ?
N1 C27 C14 C15 179.8(7) . . . . ?
N1 C27 C26 C25 1.6(13) . . . . ?
N1 C27 C26 C21 176.5(7) . . . . ?
N3 C54 C41 N4 -1.0(9) . . . . ?
N3 C54 C41 C42 -177.3(8) . . . . ?
N3 C34 C33 C28 -3.0(11) . . . . ?
N3 C34 C33 C32 -175.4(9) . . . . ?
N2 C8 C9 C10 -178.9(8) . . . . ?
N2 C14 C15 C16 6.5(14) . . . . ?
N2 C14 C15 C20 -172.3(8) . . . . ?
N4 C34 C33 C28 161.9(8) . . . . ?
N4 C34 C33 C32 -10.5(15) . . . . ?
N4 C35 C40 C39 175.3(9) . . . . ?
C13 C8 C9 C10 -2.4(13) . . . . ?
C13 C12 C11 C10 0.8(16) . . . . ?
C8 N2 C14 C27 174.7(7) . . . . ?
C8 N2 C14 C15 -8.2(14) . . . . ?
C8 N2 C7 N1 -171.6(7) . . . . ?
C8 N2 C7 C6 17.4(12) . . . . ?
C8 C13 C12 C11 -0.9(14) . . . . ?
C8 C9 C10 C11 2.3(15) . . . . ?
C27 N1 C7 N2 -5.6(8) . . . . ?
C27 N1 C7 C6 166.3(7) . . . . ?
C27 C14 C15 C16 -176.9(8) . . . . ?
C27 C14 C15 C20 4.3(12) . . . . ?
C27 C26 C25 C24 176.2(7) . . . . ?
C27 C26 C21 C22 -176.9(7) . . . . ?
C27 C26 C21 C20 0.7(11) . . . . ?
C14 N2 C8 C13 80.5(11) . . . . ?
C14 N2 C8 C9 -103.0(10) . . . . ?
C14 N2 C7 N1 3.9(9) . . . . ?
C14 N2 C7 C6 -167.1(8) . . . . ?
C14 C27 C26 C25 -172.4(7) . . . . ?
C14 C27 C26 C21 2.5(11) . . . . ?
C14 C15 C16 C17 -179.3(9) . . . . ?
C14 C15 C20 C19 175.9(8) . . . . ?
C14 C15 C20 C21 -1.0(12) . . . . ?
C5 C6 C1 Ir1 -174.1(6) . . . . ?
C5 C6 C1 C2 2.1(11) . . . . ?
C5 C6 C7 N1 -169.1(8) . . . . ?
C5 C6 C7 N2 1.1(13) . . . . ?
C5 C4 C3 F1 -178.4(7) . . . . ?
C5 C4 C3 C2 3.1(13) . . . . ?
C26 C27 C14 N2 172.2(7) . . . . ?
C26 C27 C14 C15 -5.1(12) . . . . ?
C26 C25 C24 C23 0.4(13) . . . . ?
F2 C30 C31 C32 -178.6(9) . . . . ?
C15 C16 C17 C18 5.0(16) . . . . ?
C15 C20 C21 C26 -1.3(13) . . . . ?
C15 C20 C21 C22 176.1(8) . . . . ?
C6 C5 C4 C3 -0.9(12) . . . . ?
C6 C1 C2 C3 0.0(12) . . . . ?
C16 C15 C20 C19 -3.0(13) . . . . ?
C16 C15 C20 C21 -179.9(8) . . . . ?
C1 C6 C7 N1 6.9(10) . . . . ?
C1 C6 C7 N2 177.1(7) . . . . ?
C1 C2 C3 F1 178.8(7) . . . . ?
C1 C2 C3 C4 -2.7(14) . . . . ?
C53 C54 C41 N4 171.9(7) . . . . ?
C53 C54 C41 C42 -4.4(13) . . . . ?
C53 C48 C47 C42 -2.6(14) . . . . ?
C53 C48 C47 C46 179.2(9) . . . . ?
C53 C48 C49 C50 0.3(15) . . . . ?
C53 C52 C51 C50 0.1(14) . . . . ?
C36 C35 C40 C39 -3.4(15) . . . . ?
C36 C37 C38 C39 -0.4(16) . . . . ?
C7 N1 C27 C14 5.2(8) . . . . ?
C7 N1 C27 C26 -169.3(8) . . . . ?
C7 N2 C8 C13 -105.0(9) . . . . ?
C7 N2 C8 C9 71.5(10) . . . . ?
C7 N2 C14 C27 -0.5(8) . . . . ?
C7 N2 C14 C15 176.5(8) . . . . ?
C7 C6 C1 Ir1 9.5(8) . . . . ?
C7 C6 C1 C2 -174.3(7) . . . . ?
C54 N3 C34 N4 -3.1(9) . . . . ?
C54 N3 C34 C33 164.3(7) . . . . ?
C54 C53 C48 C47 2.8(13) . . . . ?
C54 C53 C48 C49 -174.6(8) . . . . ?
C54 C53 C52 C51 174.2(8) . . . . ?
C19 C20 C21 C26 -178.2(8) . . . . ?
C19 C20 C21 C22 -0.8(14) . . . . ?
C19 C18 C17 C16 -5.8(17) . . . . ?
C23 C22 C21 C26 0.6(13) . . . . ?
C23 C22 C21 C20 -177.0(9) . . . . ?
C34 N3 C54 C53 -169.4(9) . . . . ?
C34 N3 C54 C41 2.5(9) . . . . ?
C34 N4 C35 C36 84.9(12) . . . . ?
C34 N4 C35 C40 -93.7(11) . . . . ?
C34 N4 C41 C54 -0.8(9) . . . . ?
C34 N4 C41 C42 175.2(9) . . . . ?
C34 C33 C32 C31 168.1(9) . . . . ?
C25 C26 C21 C22 -2.0(12) . . . . ?
C25 C26 C21 C20 175.6(8) . . . . ?
C22 C23 C24 C25 -1.9(14) . . . . ?
C20 C15 C16 C17 -0.5(14) . . . . ?
C20 C19 C18 C17 2.3(17) . . . . ?
C4 C5 C6 C1 -1.7(12) . . . . ?
C4 C5 C6 C7 174.0(8) . . . . ?
C24 C23 C22 C21 1.3(15) . . . . ?
C28 C33 C32 C31 -3.5(14) . . . . ?
C28 C29 C30 F2 -180.0(8) . . . . ?
C28 C29 C30 C31 -3.4(16) . . . . ?
C21 C26 C25 C24 1.5(12) . . . . ?
C9 C10 C11 C12 -1.5(16) . . . . ?
C35 N4 C34 N3 179.8(8) . . . . ?
C35 N4 C34 C33 13.4(14) . . . . ?
C35 N4 C41 C54 -178.2(8) . . . . ?
C35 N4 C41 C42 -2.2(15) . . . . ?
C35 C36 C37 C38 0.5(15) . . . . ?
C35 C40 C39 C38 3.3(16) . . . . ?
C48 C53 C54 N3 171.6(8) . . . . ?
C48 C53 C54 C41 0.5(12) . . . . ?
C48 C53 C52 C51 0.0(13) . . . . ?
C48 C47 C42 C41 -0.9(14) . . . . ?
C48 C47 C42 C43 177.7(9) . . . . ?
C48 C47 C46 C45 -176.4(11) . . . . ?
C48 C49 C50 C51 -0.2(17) . . . . ?
C12 C13 C8 N2 178.1(8) . . . . ?
C12 C13 C8 C9 1.7(13) . . . . ?
C47 C48 C49 C50 -177.1(10) . . . . ?
C47 C42 C41 N4 -171.0(9) . . . . ?
C47 C42 C41 C54 4.4(14) . . . . ?
C47 C42 C43 C44 1.7(16) . . . . ?
C47 C46 C45 C44 -4(2) . . . . ?
C42 C47 C46 C45 5.4(16) . . . . ?
C42 C43 C44 C45 -0.2(19) . . . . ?
C33 C28 C29 C30 -1.5(13) . . . . ?
C33 C32 C31 C30 -1.2(15) . . . . ?
C41 N4 C34 N3 2.4(10) . . . . ?
C41 N4 C34 C33 -164.0(8) . . . . ?
C41 N4 C35 C36 -98.1(11) . . . . ?
C41 N4 C35 C40 83.3(12) . . . . ?
C41 C42 C43 C44 -179.9(10) . . . . ?
C40 C39 C38 C37 -1.5(16) . . . . ?
C52 C53 C54 N3 -2.8(14) . . . . ?
C52 C53 C54 C41 -173.8(8) . . . . ?
C52 C53 C48 C47 177.3(8) . . . . ?
C52 C53 C48 C49 -0.2(13) . . . . ?
C52 C51 C50 C49 0.0(16) . . . . ?
C29 C28 C33 C34 -168.3(8) . . . . ?
C29 C28 C33 C32 4.8(13) . . . . ?
C29 C30 C31 C32 4.8(17) . . . . ?
C37 C36 C35 N4 -177.2(8) . . . . ?
C37 C36 C35 C40 1.5(14) . . . . ?
C43 C42 C41 N4 10.6(16) . . . . ?
C43 C42 C41 C54 -174.0(9) . . . . ?
C43 C44 C45 C46 1(2) . . . . ?
C18 C19 C20 C15 2.1(15) . . . . ?
C18 C19 C20 C21 179.0(9) . . . . ?
C46 C47 C42 C41 177.3(9) . . . . ?
C46 C47 C42 C43 -4.2(14) . . . . ?
C49 C48 C47 C42 174.7(9) . . . . ?
C49 C48 C47 C46 -3.4(15) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.550 -0.894 -0.839 4827.8 2182.5 '48 CH2Cl2'
