#------------------------------------------------------------------------------
#$Date: 2023-06-29 10:58:36 +0300 (Thu, 29 Jun 2023) $
#$Revision: 284542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/17/7131744.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_7131744
loop_
_publ_author_name
'Okayasu, Yoshinori'
'Miyahara, Takuya'
'Shimada, Rintaro'
'Nagai, Yuki'
'Sakamoto, Akira'
'Abe, Jiro'
'Kobayashi, Yoichi'
_publ_section_title
;
 Photochromic dinuclear iridium(III) complexes having phenoxyl-imidazolyl
 radical complex derivatives.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d3cc02208k
_journal_year                    2023
_chemical_formula_sum            'C140 H132 Cl2 Ir2 N8 O4'
_chemical_formula_weight         2445.83
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-01 deposited with the CCDC.	2023-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.2010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7423(3)
_cell_length_b                   38.0032(8)
_cell_length_c                   24.3288(5)
_cell_measurement_reflns_used    3207
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.7768
_cell_measurement_theta_min      2.1138
_cell_volume                     13976.9(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            103979
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.097
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.990
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             4992
_exptl_crystal_size_max          0.863
_exptl_crystal_size_mid          0.476
_exptl_crystal_size_min          0.222
_exptl_transmission_factor_max   0.746200
_exptl_transmission_factor_min   0.623600
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.780
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         12124
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      0.779
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0876
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11299
_reflns_number_total             12124
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc02208k2.cif
_cod_data_source_block           mo_Ir_tBuPIC_0m_a_sqd
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' 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 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7131744
_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.
;
_platon_squeeze_void_probe_radius 1.20
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
C45 C 0.7268(3) 0.37606(10) 0.49219(17) 0.0313(4) Uani 0.843(5) 1 d D U P A 1
H45 H 0.765783 0.393631 0.488263 0.038 Uiso 0.843(5) 1 calc R U P A 1
C46 C 0.7492(3) 0.35435(12) 0.54114(14) 0.0313(4) Uani 0.843(5) 1 d D U P A 1
H46 H 0.802504 0.357411 0.569256 0.038 Uiso 0.843(5) 1 calc R U P A 1
C47 C 0.6908(3) 0.32862(10) 0.54646(15) 0.0313(4) Uani 0.843(5) 1 d D U P A 1
H47 H 0.705658 0.313867 0.578214 0.038 Uiso 0.843(5) 1 calc R U P A 1
C48 C 0.6102(3) 0.32410(9) 0.50551(14) 0.0313(4) Uani 0.843(5) 1 d D U P A 1
H48 H 0.570675 0.306955 0.510298 0.038 Uiso 0.843(5) 1 calc R U P A 1
C49 C 0.5891(3) 0.34556(11) 0.45721(16) 0.0313(4) Uani 0.843(5) 1 d D U P A 1
H49 H 0.535587 0.342603 0.429306 0.038 Uiso 0.843(5) 1 calc R U P A 1
C49A C 0.6124(14) 0.3431(6) 0.4666(8) 0.0313(4) Uani 0.157(5) 1 d D . P A 2
H49A H 0.608211 0.325683 0.436848 0.038 Uiso 0.157(5) 1 calc R U P A 2
H49B H 0.552181 0.349491 0.465279 0.038 Uiso 0.157(5) 1 calc R U P A 2
C48A C 0.6478(15) 0.3257(5) 0.5191(8) 0.0313(4) Uani 0.157(5) 1 d D . P A 2
H48A H 0.618931 0.307128 0.531161 0.038 Uiso 0.157(5) 1 calc R U P A 2
C47A C 0.7280(15) 0.3383(6) 0.5510(7) 0.0313(4) Uani 0.157(5) 1 d D . P A 2
H47A H 0.755934 0.325466 0.583645 0.038 Uiso 0.157(5) 1 calc R U P A 2
C46A C 0.7714(14) 0.3672(6) 0.5405(7) 0.0313(4) Uani 0.157(5) 1 d D . P A 2
H46A H 0.822723 0.375134 0.566754 0.038 Uiso 0.157(5) 1 calc R U P A 2
C45A C 0.7356(17) 0.3846(5) 0.4884(9) 0.0313(4) Uani 0.157(5) 1 d D . P A 2
H45A H 0.764751 0.403560 0.477695 0.038 Uiso 0.157(5) 1 calc R U P A 2
C44 C 0.64899(16) 0.37183(6) 0.45050(9) 0.0123(6) Uani 0.843(5) 1 d . U P . .
Cl1 Cl 0.56845(4) 0.49140(2) 0.21091(3) 0.01471(14) Uani 1 1 d . . . . .
O1 O 0.70249(13) 0.72920(4) 0.42577(7) 0.0332(4) Uani 1 1 d . . . . .
N1 N 0.61917(13) 0.54467(5) 0.31863(7) 0.0152(4) Uani 1 1 d . . . . .
C1 C 0.72907(19) 0.49027(5) 0.33221(11) 0.0169(6) Uani 1 1 d . . . . .
O2 O 0.78979(11) 0.25694(4) 0.38302(8) 0.0301(4) Uani 1 1 d . . . . .
N2 N 0.63921(12) 0.60188(5) 0.33357(8) 0.0148(4) Uani 1 1 d . . . . .
C2 C 0.78541(15) 0.46098(6) 0.33977(11) 0.0220(5) Uani 1 1 d . . . . .
H2 H 0.761680 0.438579 0.339921 0.026 Uiso 1 1 calc R U . . .
N3 N 0.59766(11) 0.43768(5) 0.33171(9) 0.0151(4) Uani 1 1 d . . . . .
C3 C 0.87544(17) 0.46454(7) 0.34702(12) 0.0287(6) Uani 1 1 d . . . . .
H3 H 0.910944 0.444567 0.352261 0.034 Uiso 1 1 calc R U . . .
N4 N 0.62105(13) 0.38072(5) 0.34480(8) 0.0162(4) Uani 1 1 d . . . . .
C4 C 0.91334(18) 0.49732(7) 0.34660(13) 0.0273(6) Uani 1 1 d . . . . .
H4 H 0.973730 0.499510 0.351054 0.033 Uiso 1 1 calc R U . . .
C5 C 0.85960(16) 0.52693(6) 0.33939(11) 0.0231(5) Uani 1 1 d . U . . .
H5 H 0.884061 0.549126 0.338491 0.028 Uiso 1 1 calc R U . . .
Ir5 Ir 0.59715(2) 0.49116(2) 0.31770(2) 0.01297(6) Uani 1 1 d . . . . .
C6 C 0.76952(15) 0.52365(6) 0.33351(10) 0.0182(5) Uani 1 1 d . . . . .
C8 C 0.72255(14) 0.58829(6) 0.34052(9) 0.0169(4) Uani 1 1 d . . . . .
C7 C 0.70966(14) 0.55302(6) 0.33025(9) 0.0156(4) Uani 1 1 d . . . . .
C9 C 0.80455(14) 0.60974(6) 0.35867(10) 0.0181(4) Uani 1 1 d . . . . .
C10 C 0.86239(15) 0.60515(6) 0.41322(10) 0.0251(5) Uani 1 1 d . . . . .
H10 H 0.849163 0.588827 0.438098 0.030 Uiso 1 1 calc R U . . .
C11 C 0.82538(15) 0.63372(6) 0.32153(11) 0.0226(5) Uani 1 1 d . . . . .
H11 H 0.787069 0.637076 0.285172 0.027 Uiso 1 1 calc R U . . .
C12 C 0.90406(16) 0.65283(7) 0.33888(11) 0.0290(5) Uani 1 1 d . . . . .
H12 H 0.918629 0.668693 0.313847 0.035 Uiso 1 1 calc R U . . .
C13 C 0.93842(17) 0.62452(7) 0.43030(12) 0.0310(6) Uani 1 1 d . . . . .
H13 H 0.975814 0.621813 0.467114 0.037 Uiso 1 1 calc R U . . .
C14 C 0.95999(16) 0.64823(7) 0.39287(12) 0.0320(6) Uani 1 1 d . . . . .
H14 H 1.012364 0.661006 0.404374 0.038 Uiso 1 1 calc R U . . .
C16 C 0.49326(14) 0.58973(6) 0.32338(9) 0.0160(4) Uani 1 1 d . . . . .
C15 C 0.57821(16) 0.57516(6) 0.32183(9) 0.0154(4) Uani 1 1 d . . . . .
C17 C 0.40860(14) 0.57585(6) 0.31283(10) 0.0185(5) Uani 1 1 d . . . . .
H17 H 0.397704 0.552435 0.302047 0.022 Uiso 1 1 calc R U . . .
C18 C 0.34066(15) 0.59739(6) 0.31858(10) 0.0205(5) Uani 1 1 d . . . . .
H18 H 0.283727 0.588286 0.311039 0.025 Uiso 1 1 calc R U . . .
C19 C 0.35572(16) 0.63236(7) 0.33541(10) 0.0209(5) Uani 1 1 d . . . . .
H19 H 0.309126 0.646364 0.339005 0.025 Uiso 1 1 calc R U . . .
C20 C 0.44094(15) 0.64642(6) 0.34692(9) 0.0192(5) Uani 1 1 d . . . . .
H20 H 0.452179 0.669580 0.359160 0.023 Uiso 1 1 calc R U . . .
C21 C 0.50799(14) 0.62510(6) 0.33969(9) 0.0163(4) Uani 1 1 d . . . . .
C22 C 0.60608(14) 0.63480(6) 0.35179(10) 0.0166(4) Uani 1 1 d . . . . .
C23 C 0.64506(15) 0.63906(6) 0.41450(9) 0.0183(5) Uani 1 1 d . . . . .
H23 H 0.645457 0.619425 0.437392 0.022 Uiso 1 1 calc R U . . .
C24 C 0.62102(16) 0.66576(6) 0.31741(9) 0.0167(5) Uani 1 1 d . . . . .
H24 H 0.605242 0.663573 0.277772 0.020 Uiso 1 1 calc R U . . .
C25 C 0.65570(15) 0.69638(6) 0.34036(10) 0.0178(5) Uani 1 1 d . . . . .
C26 C 0.67969(14) 0.66889(6) 0.44074(9) 0.0167(4) Uani 1 1 d . . . . .
C27 C 0.68038(14) 0.70050(6) 0.40402(9) 0.0191(5) Uani 1 1 d . . . . .
C28 C 0.67234(15) 0.72759(6) 0.30470(10) 0.0197(5) Uani 1 1 d . . . . .
C29 C 0.64767(18) 0.71800(7) 0.24109(10) 0.0295(5) Uani 1 1 d . . . . .
H29A H 0.585529 0.712949 0.227882 0.044 Uiso 1 1 calc R U . . .
H29B H 0.680683 0.697662 0.235787 0.044 Uiso 1 1 calc R U . . .
H29C H 0.661322 0.737378 0.219704 0.044 Uiso 1 1 calc R U . . .
C30 C 0.77129(16) 0.73680(6) 0.32365(11) 0.0291(5) Uani 1 1 d . . . . .
H30A H 0.805332 0.716337 0.320396 0.044 Uiso 1 1 calc R U . . .
H30B H 0.787408 0.744629 0.362711 0.044 Uiso 1 1 calc R U . . .
H30C H 0.782963 0.755175 0.299674 0.044 Uiso 1 1 calc R U . . .
C31 C 0.61664(19) 0.75969(7) 0.31126(12) 0.0282(5) Uani 1 1 d . . . . .
H31A H 0.622140 0.777648 0.284707 0.042 Uiso 1 1 calc R U . . .
H31B H 0.637268 0.768618 0.349605 0.042 Uiso 1 1 calc R U . . .
H31C H 0.555728 0.752878 0.303572 0.042 Uiso 1 1 calc R U . . .
C32 C 0.71821(15) 0.67208(6) 0.50547(9) 0.0218(5) Uani 1 1 d . . . . .
C33 C 0.7175(2) 0.63629(7) 0.53483(10) 0.0323(6) Uani 1 1 d . . . . .
H33A H 0.657635 0.628191 0.527680 0.048 Uiso 1 1 calc R U . . .
H33B H 0.743497 0.638770 0.575315 0.048 Uiso 1 1 calc R U . . .
H33C H 0.750924 0.619557 0.519822 0.048 Uiso 1 1 calc R U . . .
C34 C 0.66302(17) 0.69820(6) 0.52985(10) 0.0267(5) Uani 1 1 d . . . . .
H34A H 0.663610 0.720869 0.512556 0.040 Uiso 1 1 calc R U . . .
H34B H 0.687896 0.700099 0.570530 0.040 Uiso 1 1 calc R U . . .
H34C H 0.603203 0.689881 0.521656 0.040 Uiso 1 1 calc R U . . .
C35 C 0.81491(16) 0.68486(7) 0.51947(11) 0.0325(6) Uani 1 1 d . . . . .
H35A H 0.848239 0.669145 0.502556 0.049 Uiso 1 1 calc R U . . .
H35B H 0.840253 0.685263 0.560221 0.049 Uiso 1 1 calc R U . . .
H35C H 0.816415 0.708108 0.504350 0.049 Uiso 1 1 calc R U . . .
C36 C 0.60758(17) 0.49178(5) 0.40216(12) 0.0175(6) Uani 1 1 d . . . . .
C37 C 0.61262(16) 0.52103(7) 0.43810(11) 0.0225(5) Uani 1 1 d . . . . .
H37 H 0.615694 0.543435 0.423404 0.027 Uiso 1 1 calc R U . . .
C38 C 0.61316(18) 0.51749(7) 0.49455(11) 0.0279(6) Uani 1 1 d . . . . .
H38 H 0.616236 0.537511 0.517013 0.033 Uiso 1 1 calc R U . . .
C39 C 0.60919(18) 0.48454(7) 0.51855(12) 0.0273(5) Uani 1 1 d . . . . .
H39 H 0.608832 0.482429 0.556567 0.033 Uiso 1 1 calc R U . . .
C40 C 0.60576(15) 0.45473(6) 0.48467(10) 0.0229(5) Uani 1 1 d . . . . .
H40 H 0.602790 0.432449 0.499837 0.027 Uiso 1 1 calc R U . . .
C41 C 0.60681(14) 0.45853(6) 0.42768(10) 0.0176(5) Uani 1 1 d . . . . .
C42 C 0.60883(14) 0.42921(6) 0.38977(9) 0.0169(4) Uani 1 1 d . . . . .
C43 C 0.62565(14) 0.39389(6) 0.39810(9) 0.0178(5) Uani 1 1 d . . . . .
C50 C 0.60629(14) 0.40751(6) 0.30583(10) 0.0149(4) Uani 1 1 d . . . . .
C51 C 0.61285(13) 0.39316(5) 0.25145(9) 0.0159(4) Uani 1 1 d . . . . .
C52 C 0.59795(14) 0.40654(6) 0.19636(10) 0.0184(5) Uani 1 1 d . . . . .
H52 H 0.581249 0.429887 0.188483 0.022 Uiso 1 1 calc R U . . .
C53 C 0.60839(16) 0.38456(7) 0.15366(10) 0.0235(5) Uani 1 1 d . . . . .
H53 H 0.599062 0.393486 0.116860 0.028 Uiso 1 1 calc R U . . .
C54 C 0.63224(16) 0.34971(7) 0.16380(11) 0.0233(5) Uani 1 1 d . . . . .
H54 H 0.637330 0.335431 0.133840 0.028 Uiso 1 1 calc R U . . .
C55 C 0.64875(15) 0.33585(6) 0.21884(10) 0.0206(5) Uani 1 1 d . . . . .
H55 H 0.666040 0.312536 0.226321 0.025 Uiso 1 1 calc R U . . .
C56 C 0.63871(14) 0.35769(5) 0.26188(9) 0.0168(4) Uani 1 1 d . . . . .
C57 C 0.65650(15) 0.34852(6) 0.32518(10) 0.0188(5) Uani 1 1 d . . . . .
C58 C 0.60966(15) 0.31560(6) 0.33369(11) 0.0182(5) Uani 1 1 d . . . . .
H58 H 0.548231 0.315990 0.324591 0.022 Uiso 1 1 calc R U . . .
C59 C 0.75441(14) 0.34745(6) 0.35167(9) 0.0191(5) Uani 1 1 d . . . . .
H59 H 0.785544 0.368380 0.353084 0.023 Uiso 1 1 calc R U . . .
C60 C 0.65134(15) 0.28573(6) 0.35362(10) 0.0192(5) Uani 1 1 d . . . . .
C61 C 0.80056(15) 0.31872(6) 0.37346(9) 0.0191(5) Uani 1 1 d . . . . .
C62 C 0.75037(15) 0.28474(6) 0.37085(9) 0.0207(5) Uani 1 1 d . . . . .
C63 C 0.60189(16) 0.25202(6) 0.36035(11) 0.0247(5) Uani 1 1 d . . . . .
C64 C 0.50205(16) 0.25840(7) 0.34480(13) 0.0354(6) Uani 1 1 d . . . . .
H64A H 0.481229 0.265628 0.305518 0.053 Uiso 1 1 calc R U . . .
H64B H 0.489592 0.276494 0.368971 0.053 Uiso 1 1 calc R U . . .
H64C H 0.472666 0.237066 0.350158 0.053 Uiso 1 1 calc R U . . .
C65 C 0.6189(2) 0.22278(7) 0.32075(12) 0.0326(6) Uani 1 1 d . . . . .
H65A H 0.601704 0.230905 0.281849 0.049 Uiso 1 1 calc R U . . .
H65B H 0.585033 0.202298 0.324093 0.049 Uiso 1 1 calc R U . . .
H65C H 0.680728 0.216931 0.331676 0.049 Uiso 1 1 calc R U . . .
C66 C 0.63074(19) 0.23986(7) 0.42299(11) 0.0339(6) Uani 1 1 d . . . . .
H66A H 0.598634 0.219012 0.427105 0.051 Uiso 1 1 calc R U . . .
H66B H 0.618636 0.258118 0.447030 0.051 Uiso 1 1 calc R U . . .
H66C H 0.692982 0.234862 0.434025 0.051 Uiso 1 1 calc R U . . .
C67 C 0.89994(15) 0.31924(6) 0.40029(10) 0.0235(5) Uani 1 1 d . . . . .
C68 C 0.92166(17) 0.30610(7) 0.46235(11) 0.0309(6) Uani 1 1 d . . . . .
H68A H 0.901815 0.282240 0.462755 0.046 Uiso 1 1 calc R U . . .
H68B H 0.892336 0.320694 0.483612 0.046 Uiso 1 1 calc R U . . .
H68C H 0.984421 0.307152 0.479485 0.046 Uiso 1 1 calc R U . . .
C69 C 0.93660(16) 0.35681(7) 0.40157(12) 0.0312(6) Uani 1 1 d . . . . .
H69A H 0.927466 0.365139 0.363104 0.047 Uiso 1 1 calc R U . . .
H69B H 0.998742 0.356751 0.420905 0.047 Uiso 1 1 calc R U . . .
H69C H 0.906474 0.372000 0.421501 0.047 Uiso 1 1 calc R U . . .
C70 C 0.94688(16) 0.29618(7) 0.36569(12) 0.0319(6) Uani 1 1 d . . . . .
H70A H 0.932709 0.304522 0.326946 0.048 Uiso 1 1 calc R U . . .
H70B H 0.927522 0.272241 0.365998 0.048 Uiso 1 1 calc R U . . .
H70C H 1.009686 0.297385 0.382557 0.048 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'
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_
_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
C44 C45 C46 121.4(3) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 H45 119.3 . . ?
C47 C46 C45 118.7(3) . . ?
C47 C46 H46 120.7 . . ?
C45 C46 H46 120.7 . . ?
C46 C47 C48 121.5(3) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 H47 119.2 . . ?
C47 C48 C49 119.2(3) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 H48 120.4 . . ?
C48 C49 C44 120.1(3) . . ?
C48 C49 H49 119.9 . . ?
C44 C49 H49 119.9 . . ?
C44 C49A C48A 123.6(18) . . ?
C44 C49A H49A 106.4 . . ?
C48A C49A H49A 106.4 . . ?
C44 C49A H49B 106.4 . . ?
C48A C49A H49B 106.4 . . ?
H49A C49A H49B 106.5 . . ?
C47A C48A C49A 114.8(17) . . ?
C47A C48A H48A 122.6 . . ?
C49A C48A H48A 122.6 . . ?
C48A C47A C46A 127.5(18) . . ?
C48A C47A H47A 116.3 . . ?
C46A C47A H47A 116.3 . . ?
C47A C46A C45A 117.2(17) . . ?
C47A C46A H46A 121.4 . . ?
C45A C46A H46A 121.4 . . ?
C46A C45A C44 118.1(15) . . ?
C46A C45A H45A 120.9 . . ?
C44 C45A H45A 120.9 . . ?
C45 C44 C49 119.1(3) . . ?
C49A C44 C43 133.4(8) . . ?
C45 C44 C43 121.9(2) . . ?
C49 C44 C43 119.0(2) . . ?
C49A C44 C45A 118.3(10) . . ?
C43 C44 C45A 108.1(7) . . ?
Ir5 Cl1 Ir5 99.24(2) 2_655 . ?
C15 N1 C7 105.64(19) . . ?
C15 N1 Ir5 140.54(17) . . ?
C7 N1 Ir5 112.45(14) . . ?
C2 C1 C6 116.4(3) . . ?
C2 C1 Ir5 128.43(17) . . ?
C6 C1 Ir5 115.19(17) . . ?
C15 N2 C8 109.62(18) . . ?
C15 N2 C22 113.96(18) . . ?
C8 N2 C22 133.51(17) . . ?
C3 C2 C1 121.7(2) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C50 N3 C42 106.03(19) . . ?
C50 N3 Ir5 140.02(17) . . ?
C42 N3 Ir5 112.59(15) . . ?
C2 C3 C4 121.0(2) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C50 N4 C43 109.73(18) . . ?
C50 N4 C57 113.52(19) . . ?
C43 N4 C57 132.97(18) . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 120.5(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 Ir5 C36 92.00(11) . . ?
C1 Ir5 N3 89.90(7) . . ?
C36 Ir5 N3 81.23(8) . . ?
C1 Ir5 N1 81.50(8) . . ?
C36 Ir5 N1 90.66(7) . . ?
N3 Ir5 N1 167.99(8) . . ?
C1 Ir5 Cl1 174.20(8) . 2_655 ?
C36 Ir5 Cl1 93.77(8) . 2_655 ?
N3 Ir5 Cl1 90.31(5) . 2_655 ?
N1 Ir5 Cl1 99.10(6) . 2_655 ?
C1 Ir5 Cl1 93.48(8) . . ?
C36 Ir5 Cl1 174.46(7) . . ?
N3 Ir5 Cl1 99.57(6) . . ?
N1 Ir5 Cl1 89.36(5) . . ?
Cl1 Ir5 Cl1 80.77(2) 2_655 . ?
C5 C6 C1 121.5(2) . . ?
C5 C6 C7 124.4(2) . . ?
C1 C6 C7 114.0(2) . . ?
C7 C8 N2 104.92(18) . . ?
C7 C8 C9 131.6(2) . . ?
N2 C8 C9 123.38(19) . . ?
C8 C7 N1 110.33(19) . . ?
C8 C7 C6 133.1(2) . . ?
N1 C7 C6 116.31(19) . . ?
C11 C9 C10 119.5(2) . . ?
C11 C9 C8 120.7(2) . . ?
C10 C9 C8 119.8(2) . . ?
C13 C10 C9 120.4(2) . . ?
C13 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C9 C11 C12 119.8(2) . . ?
C9 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C14 C12 C11 120.1(2) . . ?
C14 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C10 C13 C14 120.2(2) . . ?
C10 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C12 C14 C13 120.1(2) . . ?
C12 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C17 C16 C21 119.4(2) . . ?
C17 C16 C15 133.7(2) . . ?
C21 C16 C15 106.91(19) . . ?
N1 C15 N2 109.4(2) . . ?
N1 C15 C16 142.2(2) . . ?
N2 C15 C16 107.91(19) . . ?
C18 C17 C16 119.0(2) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 121.4(2) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C20 120.0(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 118.4(2) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
C20 C21 C16 121.8(2) . . ?
C20 C21 C22 126.81(19) . . ?
C16 C21 C22 111.26(19) . . ?
N2 C22 C23 108.81(18) . . ?
N2 C22 C24 112.05(18) . . ?
C23 C22 C24 113.78(18) . . ?
N2 C22 C21 99.23(16) . . ?
C23 C22 C21 109.17(18) . . ?
C24 C22 C21 112.80(18) . . ?
C26 C23 C22 125.3(2) . . ?
C26 C23 H23 117.4 . . ?
C22 C23 H23 117.4 . . ?
C25 C24 C22 123.9(2) . . ?
C25 C24 H24 118.0 . . ?
C22 C24 H24 118.0 . . ?
C24 C25 C27 118.7(2) . . ?
C24 C25 C28 123.4(2) . . ?
C27 C25 C28 117.93(19) . . ?
C23 C26 C27 117.63(19) . . ?
C23 C26 C32 123.4(2) . . ?
C27 C26 C32 118.96(18) . . ?
O1 C27 C25 120.2(2) . . ?
O1 C27 C26 120.5(2) . . ?
C25 C27 C26 119.35(18) . . ?
C29 C28 C25 110.63(18) . . ?
C29 C28 C31 107.6(2) . . ?
C25 C28 C31 111.27(19) . . ?
C29 C28 C30 107.9(2) . . ?
C25 C28 C30 108.97(18) . . ?
C31 C28 C30 110.4(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C32 C33 110.89(19) . . ?
C26 C32 C34 110.11(19) . . ?
C33 C32 C34 108.21(19) . . ?
C26 C32 C35 109.66(19) . . ?
C33 C32 C35 108.1(2) . . ?
C34 C32 C35 109.86(19) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C41 116.2(3) . . ?
C37 C36 Ir5 128.26(18) . . ?
C41 C36 Ir5 115.48(16) . . ?
C38 C37 C36 121.9(3) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
C37 C38 C39 121.2(2) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C40 C39 C38 118.9(3) . . ?
C40 C39 H39 120.6 . . ?
C38 C39 H39 120.6 . . ?
C39 C40 C41 119.6(2) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C40 C41 C36 122.2(2) . . ?
C40 C41 C42 123.9(2) . . ?
C36 C41 C42 113.8(2) . . ?
C43 C42 N3 109.6(2) . . ?
C43 C42 C41 134.0(2) . . ?
N3 C42 C41 116.23(19) . . ?
C42 C43 N4 105.08(19) . . ?
C42 C43 C44 132.1(2) . . ?
N4 C43 C44 122.7(2) . . ?
N3 C50 N4 109.4(2) . . ?
N3 C50 C51 142.3(2) . . ?
N4 C50 C51 108.01(19) . . ?
C52 C51 C56 119.0(2) . . ?
C52 C51 C50 134.5(2) . . ?
C56 C51 C50 106.46(19) . . ?
C53 C52 C51 118.8(2) . . ?
C53 C52 H52 120.6 . . ?
C51 C52 H52 120.6 . . ?
C54 C53 C52 122.1(2) . . ?
C54 C53 H53 119.0 . . ?
C52 C53 H53 119.0 . . ?
C53 C54 C55 120.2(2) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C56 C55 C54 118.1(2) . . ?
C56 C55 H55 120.9 . . ?
C54 C55 H55 120.9 . . ?
C55 C56 C51 121.8(2) . . ?
C55 C56 C57 126.94(19) . . ?
C51 C56 C57 111.23(19) . . ?
N4 C57 C58 113.74(18) . . ?
N4 C57 C59 108.66(18) . . ?
C58 C57 C59 113.95(19) . . ?
N4 C57 C56 99.05(17) . . ?
C58 C57 C56 111.82(19) . . ?
C59 C57 C56 108.52(19) . . ?
C60 C58 C57 123.4(2) . . ?
C60 C58 H58 118.3 . . ?
C57 C58 H58 118.3 . . ?
C61 C59 C57 125.0(2) . . ?
C61 C59 H59 117.5 . . ?
C57 C59 H59 117.5 . . ?
C58 C60 C62 119.4(2) . . ?
C58 C60 C63 122.5(2) . . ?
C62 C60 C63 118.0(2) . . ?
C59 C61 C62 117.58(19) . . ?
C59 C61 C67 122.8(2) . . ?
C62 C61 C67 119.67(19) . . ?
O2 C62 C60 120.6(2) . . ?
O2 C62 C61 120.5(2) . . ?
C60 C62 C61 118.91(19) . . ?
C64 C63 C60 111.03(19) . . ?
C64 C63 C66 107.0(2) . . ?
C60 C63 C66 109.8(2) . . ?
C64 C63 C65 107.8(2) . . ?
C60 C63 C65 110.7(2) . . ?
C66 C63 C65 110.4(2) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C61 C67 C68 109.8(2) . . ?
C61 C67 C69 110.91(19) . . ?
C68 C67 C69 107.6(2) . . ?
C61 C67 C70 110.60(19) . . ?
C68 C67 C70 110.1(2) . . ?
C69 C67 C70 107.8(2) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
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
C45 C44 1.364(5) . ?
C45 C46 1.410(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.373(5) . ?
C46 H46 0.9300 . ?
C47 C48 1.389(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.392(4) . ?
C48 H48 0.9300 . ?
C49 C44 1.413(5) . ?
C49 H49 0.9300 . ?
C49A C44 1.34(2) . ?
C49A C48A 1.408(16) . ?
C49A H49A 0.9700 . ?
C49A H49B 0.9700 . ?
C48A C47A 1.371(17) . ?
C48A H48A 0.9300 . ?
C47A C46A 1.355(17) . ?
C47A H47A 0.9300 . ?
C46A C45A 1.401(16) . ?
C46A H46A 0.9300 . ?
C45A C44 1.50(2) . ?
C45A H45A 0.9300 . ?
C44 C43 1.484(3) . ?
Cl1 Ir5 2.5036(6) 2_655 ?
Cl1 Ir5 2.5097(7) . ?
O1 C27 1.220(3) . ?
N1 C15 1.339(3) . ?
N1 C7 1.409(3) . ?
N1 Ir5 2.0621(19) . ?
C1 C2 1.403(3) . ?
C1 C6 1.416(3) . ?
C1 Ir5 2.007(3) . ?
O2 C62 1.219(3) . ?
N2 C15 1.372(3) . ?
N2 C8 1.376(3) . ?
N2 C22 1.471(3) . ?
C2 C3 1.385(3) . ?
C2 H2 0.9300 . ?
N3 C50 1.333(3) . ?
N3 C42 1.411(3) . ?
N3 Ir5 2.060(2) . ?
C3 C4 1.383(4) . ?
C3 H3 0.9300 . ?
N4 C50 1.366(3) . ?
N4 C43 1.373(3) . ?
N4 C57 1.478(3) . ?
C4 C5 1.389(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(3) . ?
C5 H5 0.9300 . ?
Ir5 C36 2.015(3) . ?
C6 C7 1.449(3) . ?
C8 C7 1.368(3) . ?
C8 C9 1.486(3) . ?
C9 C11 1.386(3) . ?
C9 C10 1.395(3) . ?
C10 C13 1.367(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.396(3) . ?
C11 H11 0.9300 . ?
C12 C14 1.373(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.389(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C16 C17 1.389(3) . ?
C16 C21 1.403(3) . ?
C16 C15 1.458(3) . ?
C17 C18 1.385(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.391(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.398(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.380(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.534(3) . ?
C22 C23 1.486(3) . ?
C22 C24 1.500(3) . ?
C23 C26 1.340(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.339(3) . ?
C24 H24 0.9300 . ?
C25 C27 1.496(3) . ?
C25 C28 1.534(3) . ?
C26 C27 1.499(3) . ?
C26 C32 1.526(3) . ?
C28 C29 1.531(3) . ?
C28 C31 1.537(3) . ?
C28 C30 1.537(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.538(3) . ?
C32 C34 1.543(3) . ?
C32 C35 1.543(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.403(3) . ?
C36 C41 1.409(3) . ?
C37 C38 1.378(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.391(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.393(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.399(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.452(3) . ?
C42 C43 1.372(3) . ?
C50 C51 1.461(3) . ?
C51 C52 1.391(3) . ?
C51 C56 1.411(3) . ?
C52 C53 1.378(3) . ?
C52 H52 0.9300 . ?
C53 C54 1.380(4) . ?
C53 H53 0.9300 . ?
C54 C55 1.394(3) . ?
C54 H54 0.9300 . ?
C55 C56 1.379(3) . ?
C55 H55 0.9300 . ?
C56 C57 1.527(3) . ?
C57 C58 1.496(3) . ?
C57 C59 1.496(3) . ?
C58 C60 1.333(3) . ?
C58 H58 0.9300 . ?
C59 C61 1.336(3) . ?
C59 H59 0.9300 . ?
C60 C62 1.498(3) . ?
C60 C63 1.531(3) . ?
C61 C62 1.506(3) . ?
C61 C67 1.518(3) . ?
C63 C64 1.530(3) . ?
C63 C66 1.535(3) . ?
C63 C65 1.543(4) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 C68 1.535(3) . ?
C67 C69 1.537(3) . ?
C67 C70 1.539(3) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.014 0.098 0.020 32 0 ' '
2 0.014 0.098 0.480 32 0 ' '
3 -0.027 0.245 0.018 51 -6 ' '
4 0.027 0.245 0.482 51 -6 ' '
5 0.000 0.500 0.233 1819 511 ' '
6 0.027 0.755 -0.018 50 -6 ' '
7 -0.027 0.755 0.518 50 -6 ' '
8 -0.015 0.902 0.520 33 0 ' '
9 0.014 0.902 0.980 32 0 ' '
10 0.500 0.000 0.612 1819 511 ' '
11 0.473 0.255 0.518 50 -6 ' '
12 0.473 0.745 1.018 51 -6 ' '
13 0.485 0.402 0.520 32 0 ' '
14 0.486 0.598 1.020 32 0 ' '
15 0.527 0.255 0.982 50 -6 ' '
16 0.514 0.402 0.980 32 0 ' '
17 0.514 0.598 0.480 32 0 ' '
18 0.527 0.745 0.482 51 -6 ' '
