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#$Date: 2025-08-06 01:09:18 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301604 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/89/7718968.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_7718968
loop_
_publ_author_name
'Hong, Zhejun'
'Siripanich, Pattara'
'Stansfield, Oliver G.'
'Hall, Christopher R.'
'Connell, Timothy U.'
'Hua, Carol'
_publ_section_title
;
 Coordination polymers with iridium(III) metalloligands: the effect of
 pore size upon luminescent cation sensing.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11656
_journal_page_last               11666
_journal_paper_doi               10.1039/d5dt00813a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C68 H48 Cd Ir2 N8 O10, 8(H2 O)'
_chemical_formula_sum            'C68 H64 Cd Ir2 N8 O18'
_chemical_formula_weight         1778.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-06-10
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-06-19 deposited with the CCDC.	2025-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.00(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.4900(17)
_cell_length_b                   35.890(7)
_cell_length_c                   10.980(2)
_cell_measurement_reflns_used    2576
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.26
_cell_measurement_theta_min      2.22
_cell_volume                     3304.5(11)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            79326
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         1.135
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.415
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_description       needle
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.637
_refine_diff_density_min         -2.318
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6024
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0828P)²+15.9859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1424
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5508
_reflns_number_total             6024
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00813a2.cif
_cod_data_source_block           irppy_h2o_406mx
_cod_depositor_comments
'Adding full bibliography for 7718966--7718969.cif.'
_cod_original_cell_volume        3304.5(12)
_cod_database_code               7718968
_shelx_shelxl_version_number     2019/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O2-H9B
 2.3 with sigma of 0.02
3.a Free rotating group:
 O6(H6A,H6B), O7(H7A,H7B), O8(H8A,H8B), O9(H9A,H9B)
3.b Rotating group:
 O5(H5A,H5B)
3.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C31(H31), C11(H11), C29(H29), C10(H10), C3(H3), C2(H2), C8(H8),
 C5(H5), C23(H23), C32(H32), C24(H24), C22(H22), C9(H9), C4(H4), C16(H16),
 C13(H13), C15(H15), C21(H21), C20(H20), C19(H19), C14(H14)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.39791(3) 0.34650(2) 0.43205(3) 0.03809(13) Uani 1 1 d . . . . .
Cd1 Cd 0.000000 0.500000 0.000000 0.0519(2) Uani 1 2 d S . P . .
O1 O 0.9937(7) 0.40956(15) 0.0939(6) 0.0536(14) Uani 1 1 d . . . . .
N4 N 0.3037(8) 0.40069(16) 0.3895(6) 0.0401(13) Uani 1 1 d . . . . .
O3 O 0.1385(7) 0.52113(15) 0.1767(6) 0.0541(14) Uani 1 1 d . . . . .
N2 N 0.2911(7) 0.32159(16) 0.2720(6) 0.0413(13) Uani 1 1 d . . . . .
O2 O 0.8447(8) 0.46115(15) 0.0930(6) 0.0605(16) Uani 1 1 d D . . . .
N3 N 0.5609(7) 0.37040(16) 0.3254(6) 0.0411(13) Uani 1 1 d . . . . .
N1 N 0.5008(8) 0.36565(17) 0.6005(6) 0.0464(15) Uani 1 1 d . . . . .
O5 O -0.1875(8) 0.54621(16) 0.0188(6) 0.0639(16) Uani 1 1 d . . . . .
H5A H -0.173803 0.565005 -0.028031 0.096 Uiso 1 1 d R U . . .
H5B H -0.171396 0.555539 0.092449 0.096 Uiso 1 1 d R U . . .
O4 O 0.0779(9) 0.52880(17) 0.3653(6) 0.0663(17) Uani 1 1 d . . . . .
C28 C 0.3778(9) 0.42159(19) 0.3135(7) 0.0416(16) Uani 1 1 d . . . . .
C12 C 0.2304(10) 0.3314(2) 0.5327(8) 0.0470(18) Uani 1 1 d . . . . .
O6 O -0.1811(9) 0.5684(2) 0.2575(7) 0.0694(17) Uani 1 1 d G . . . .
H6A H -0.088559 0.562747 0.294219 0.104 Uiso 1 1 d G U . . .
H6B H -0.244140 0.559128 0.302316 0.104 Uiso 1 1 d G U . . .
C6 C 0.4326(9) 0.2692(2) 0.3661(8) 0.0449(17) Uani 1 1 d . . . . .
C27 C 0.5250(9) 0.40500(19) 0.2797(7) 0.0409(15) Uani 1 1 d . . . . .
C26 C 0.6253(9) 0.42345(19) 0.2117(7) 0.0416(16) Uani 1 1 d . . . . .
H26 H 0.598409 0.447741 0.180890 0.050 Uiso 1 1 calc R U . . .
C31 C 0.1186(9) 0.4506(2) 0.4013(7) 0.0450(17) Uani 1 1 d . . . . .
H31 H 0.032061 0.460324 0.436621 0.054 Uiso 1 1 calc R U . . .
C11 C 0.1965(10) 0.3394(2) 0.1818(8) 0.0466(18) Uani 1 1 d . . . . .
H11 H 0.178423 0.365351 0.189820 0.056 Uiso 1 1 calc R U . . .
C29 C 0.3198(10) 0.4564(2) 0.2736(8) 0.0457(17) Uani 1 1 d . . . . .
H29 H 0.368512 0.469856 0.215045 0.055 Uiso 1 1 calc R U . . .
C1 C 0.4874(9) 0.2944(2) 0.4610(8) 0.0443(17) Uani 1 1 d . . . . .
C10 C 0.1241(10) 0.3209(3) 0.0765(8) 0.053(2) Uani 1 1 d . . . . .
H10 H 0.053605 0.333811 0.014969 0.063 Uiso 1 1 calc R U . . .
C25 C 0.7622(9) 0.4070(2) 0.1887(7) 0.0443(17) Uani 1 1 d . . . . .
C3 C 0.6299(10) 0.2435(2) 0.5716(9) 0.057(2) Uani 1 1 d . . . . .
H3 H 0.696695 0.234652 0.643390 0.068 Uiso 1 1 calc R U . . .
O7 O 0.6431(11) 0.4636(2) 0.4727(9) 0.089(2) Uani 1 1 d G . . . .
H7A H 0.732541 0.464785 0.519770 0.133 Uiso 1 1 d G U . . .
H7B H 0.647779 0.480561 0.419288 0.133 Uiso 1 1 d G U . . .
C17 C 0.2606(13) 0.3423(2) 0.6581(9) 0.055(2) Uani 1 1 d . . . . .
C2 C 0.5848(9) 0.2807(2) 0.5635(8) 0.0486(19) Uani 1 1 d . . . . .
H2 H 0.621729 0.297024 0.629968 0.058 Uiso 1 1 calc R U . . .
C7 C 0.3250(10) 0.2845(2) 0.2603(8) 0.0464(17) Uani 1 1 d . . . . .
C30 C 0.1891(9) 0.4715(2) 0.3201(7) 0.0454(17) Uani 1 1 d . . . . .
O8 O 0.4344(10) 0.4680(3) 0.6513(9) 0.085(2) Uani 1 1 d G . . . .
H8A H 0.492777 0.463754 0.594331 0.128 Uiso 1 1 d G U . . .
H8B H 0.502130 0.469020 0.719365 0.128 Uiso 1 1 d G U . . .
C8 C 0.2540(10) 0.2653(2) 0.1563(8) 0.054(2) Uani 1 1 d . . . . .
H8 H 0.272939 0.239339 0.149307 0.064 Uiso 1 1 calc R U . . .
C33 C 0.8787(9) 0.4273(2) 0.1191(7) 0.0445(17) Uani 1 1 d . . . . .
C5 C 0.4778(10) 0.2317(2) 0.3730(9) 0.055(2) Uani 1 1 d . . . . .
H5 H 0.439867 0.215067 0.307758 0.066 Uiso 1 1 calc R U . . .
C23 C 0.6970(10) 0.3539(2) 0.3001(8) 0.0475(18) Uani 1 1 d . . . . .
H23 H 0.722036 0.329404 0.330251 0.057 Uiso 1 1 calc R U . . .
C32 C 0.1752(9) 0.4151(2) 0.4310(7) 0.0439(16) Uani 1 1 d . . . . .
H32 H 0.121310 0.400191 0.482958 0.053 Uiso 1 1 calc R U . . .
O9 O 0.5326(10) 0.4757(3) -0.0969(8) 0.089(2) Uani 1 1 d G . . . .
H9A H 0.476030 0.465067 -0.047137 0.134 Uiso 1 1 d G U . . .
H9B H 0.630169 0.474449 -0.058537 0.134 Uiso 1 1 d DG U . . .
C24 C 0.7980(10) 0.3711(2) 0.2333(8) 0.0469(18) Uani 1 1 d . . . . .
H24 H 0.891805 0.358808 0.217315 0.056 Uiso 1 1 calc R U . . .
C22 C 0.6472(11) 0.3816(2) 0.6233(9) 0.058(2) Uani 1 1 d . . . . .
H22 H 0.704969 0.385032 0.556703 0.070 Uiso 1 1 calc R U . . .
C34 C 0.1288(10) 0.5102(2) 0.2833(8) 0.0507(19) Uani 1 1 d . . . . .
C9 C 0.1560(12) 0.2836(3) 0.0628(8) 0.060(2) Uani 1 1 d . . . . .
H9 H 0.111268 0.270704 -0.009952 0.072 Uiso 1 1 calc R U . . .
C18 C 0.4165(12) 0.3607(2) 0.6940(8) 0.054(2) Uani 1 1 d . . . . .
C4 C 0.5787(11) 0.2192(2) 0.4765(10) 0.059(2) Uani 1 1 d . . . . .
H4 H 0.612510 0.193957 0.481666 0.071 Uiso 1 1 calc R U . . .
C16 C 0.1505(14) 0.3356(3) 0.7354(10) 0.068(3) Uani 1 1 d . . . . .
H16 H 0.173597 0.343011 0.819320 0.081 Uiso 1 1 calc R U . . .
C13 C 0.0820(10) 0.3137(2) 0.4909(8) 0.0485(18) Uani 1 1 d . . . . .
H13 H 0.057850 0.306151 0.407136 0.058 Uiso 1 1 calc R U . . .
C15 C 0.0088(14) 0.3184(3) 0.6934(11) 0.076(3) Uani 1 1 d . . . . .
H15 H -0.065855 0.313823 0.747754 0.092 Uiso 1 1 calc R U . . .
C21 C 0.7158(14) 0.3933(3) 0.7402(10) 0.070(3) Uani 1 1 d . . . . .
H21 H 0.819226 0.404070 0.754227 0.084 Uiso 1 1 calc R U . . .
C20 C 0.6292(16) 0.3886(3) 0.8353(10) 0.076(3) Uani 1 1 d . . . . .
H20 H 0.671652 0.396662 0.916192 0.091 Uiso 1 1 calc R U . . .
C19 C 0.4805(14) 0.3721(2) 0.8124(9) 0.066(3) Uani 1 1 d . . . . .
H19 H 0.421359 0.368568 0.878171 0.079 Uiso 1 1 calc R U . . .
C14 C -0.0262(11) 0.3073(3) 0.5673(11) 0.070(3) Uani 1 1 d . . . . .
H14 H -0.124746 0.295497 0.536943 0.083 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'
Cd Cd -0.8075 1.2024 '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
N4 Ir1 N3 76.4(2) . . ?
N2 Ir1 N4 96.3(2) . . ?
N2 Ir1 N3 86.7(2) . . ?
N1 Ir1 N4 89.1(2) . . ?
N1 Ir1 N2 173.5(2) . . ?
N1 Ir1 N3 98.1(3) . . ?
C12 Ir1 N4 95.4(3) . . ?
C12 Ir1 N2 95.6(3) . . ?
C12 Ir1 N3 171.7(3) . . ?
C12 Ir1 N1 80.3(3) . . ?
C12 Ir1 C1 86.8(3) . . ?
C1 Ir1 N4 176.4(3) . . ?
C1 Ir1 N2 80.6(3) . . ?
C1 Ir1 N3 101.4(3) . . ?
C1 Ir1 N1 94.1(3) . . ?
O3 Cd1 O3 180.0(4) 3_565 . ?
O3 Cd1 O2 94.7(2) 3_565 3_665 ?
O3 Cd1 O2 85.3(2) 3_565 1_455 ?
O3 Cd1 O2 85.3(2) . 3_665 ?
O3 Cd1 O2 94.7(2) . 1_455 ?
O3 Cd1 O5 92.6(2) 3_565 . ?
O3 Cd1 O5 92.6(2) . 3_565 ?
O3 Cd1 O5 87.4(2) 3_565 3_565 ?
O3 Cd1 O5 87.4(2) . . ?
O2 Cd1 O2 180.0(2) 3_665 1_455 ?
O2 Cd1 O5 93.2(2) 1_455 3_565 ?
O2 Cd1 O5 86.8(2) 3_665 3_565 ?
O2 Cd1 O5 93.2(2) 3_665 . ?
O2 Cd1 O5 86.8(2) 1_455 . ?
O5 Cd1 O5 180.0(2) . 3_565 ?
C28 N4 Ir1 116.6(5) . . ?
C32 N4 Ir1 124.9(5) . . ?
C32 N4 C28 118.4(6) . . ?
C34 O3 Cd1 127.1(6) . . ?
C11 N2 Ir1 124.1(5) . . ?
C11 N2 C7 120.4(7) . . ?
C7 N2 Ir1 115.6(5) . . ?
C33 O2 Cd1 124.1(5) . 1_655 ?
C27 N3 Ir1 116.4(5) . . ?
C27 N3 C23 118.1(6) . . ?
C23 N3 Ir1 125.5(5) . . ?
C22 N1 Ir1 124.1(6) . . ?
C18 N1 Ir1 116.3(6) . . ?
C18 N1 C22 119.6(7) . . ?
Cd1 O5 H5A 110.2 . . ?
Cd1 O5 H5B 110.4 . . ?
H5A O5 H5B 103.7 . . ?
N4 C28 C27 115.1(6) . . ?
N4 C28 C29 121.2(7) . . ?
C29 C28 C27 123.6(7) . . ?
C17 C12 Ir1 115.1(6) . . ?
C17 C12 C13 117.0(8) . . ?
C13 C12 Ir1 127.7(6) . . ?
H6A O6 H6B 104.6 . . ?
C1 C6 C7 116.0(7) . . ?
C5 C6 C1 121.6(8) . . ?
C5 C6 C7 122.4(7) . . ?
N3 C27 C28 115.1(6) . . ?
N3 C27 C26 121.1(7) . . ?
C26 C27 C28 123.8(6) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 C27 120.5(7) . . ?
C25 C26 H26 119.8 . . ?
C30 C31 H31 120.4 . . ?
C30 C31 C32 119.2(7) . . ?
C32 C31 H31 120.4 . . ?
N2 C11 H11 119.2 . . ?
N2 C11 C10 121.6(7) . . ?
C10 C11 H11 119.2 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(7) . . ?
C30 C29 H29 120.1 . . ?
C6 C1 Ir1 114.0(6) . . ?
C2 C1 Ir1 128.4(6) . . ?
C2 C1 C6 117.5(7) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 C11 119.0(8) . . ?
C9 C10 H10 120.5 . . ?
C26 C25 C33 121.6(7) . . ?
C26 C25 C24 118.7(7) . . ?
C24 C25 C33 119.6(7) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C4 C3 C2 120.5(8) . . ?
H7A O7 H7B 104.5 . . ?
C12 C17 C18 113.7(8) . . ?
C16 C17 C12 120.9(10) . . ?
C16 C17 C18 125.4(9) . . ?
C1 C2 C3 121.4(8) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
N2 C7 C6 113.8(7) . . ?
N2 C7 C8 119.2(7) . . ?
C8 C7 C6 127.0(7) . . ?
C31 C30 C29 118.3(7) . . ?
C31 C30 C34 120.8(7) . . ?
C29 C30 C34 120.9(7) . . ?
H8A O8 H8B 104.5 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.5(8) . . ?
C9 C8 H8 119.8 . . ?
O1 C33 O2 127.2(7) . . ?
O1 C33 C25 117.6(7) . . ?
O2 C33 C25 115.3(7) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 C6 119.1(8) . . ?
C4 C5 H5 120.5 . . ?
N3 C23 H23 118.8 . . ?
C24 C23 N3 122.5(7) . . ?
C24 C23 H23 118.8 . . ?
N4 C32 C31 122.9(7) . . ?
N4 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
H9A O9 H9B 104.5 . . ?
C25 C24 H24 120.4 . . ?
C23 C24 C25 119.2(7) . . ?
C23 C24 H24 120.4 . . ?
N1 C22 H22 118.7 . . ?
N1 C22 C21 122.5(9) . . ?
C21 C22 H22 118.7 . . ?
O3 C34 O4 125.8(8) . . ?
O3 C34 C30 118.1(7) . . ?
O4 C34 C30 116.1(7) . . ?
C10 C9 C8 119.1(8) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
N1 C18 C17 114.5(7) . . ?
N1 C18 C19 119.7(9) . . ?
C19 C18 C17 125.7(9) . . ?
C3 C4 C5 119.9(8) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C17 C16 H16 119.4 . . ?
C15 C16 C17 121.1(11) . . ?
C15 C16 H16 119.4 . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.9(9) . . ?
C14 C13 H13 119.1 . . ?
C16 C15 H15 120.3 . . ?
C16 C15 C14 119.5(9) . . ?
C14 C15 H15 120.3 . . ?
C22 C21 H21 121.1 . . ?
C20 C21 C22 117.9(10) . . ?
C20 C21 H21 121.1 . . ?
C21 C20 H20 120.2 . . ?
C21 C20 C19 119.7(9) . . ?
C19 C20 H20 120.2 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.5(10) . . ?
C20 C19 H19 119.7 . . ?
C13 C14 C15 119.6(10) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
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 N4 2.127(6) . ?
Ir1 N2 2.052(6) . ?
Ir1 N3 2.128(6) . ?
Ir1 N1 2.038(7) . ?
Ir1 C12 2.007(8) . ?
Ir1 C1 2.023(7) . ?
Cd1 O3 2.238(6) . ?
Cd1 O3 2.238(6) 3_565 ?
Cd1 O2 2.269(6) 3_665 ?
Cd1 O2 2.269(6) 1_455 ?
Cd1 O5 2.330(6) 3_565 ?
Cd1 O5 2.330(6) . ?
O1 C33 1.234(10) . ?
N4 C28 1.349(9) . ?
N4 C32 1.349(10) . ?
O3 C34 1.250(10) . ?
N2 C11 1.336(11) . ?
N2 C7 1.372(9) . ?
O2 C33 1.269(9) . ?
N3 C27 1.356(9) . ?
N3 C23 1.366(10) . ?
N1 C22 1.356(11) . ?
N1 C18 1.351(11) . ?
O5 H5A 0.8667 . ?
O5 H5B 0.8664 . ?
O4 C34 1.251(10) . ?
C28 C27 1.483(10) . ?
C28 C29 1.387(10) . ?
C12 C17 1.415(13) . ?
C12 C13 1.421(12) . ?
O6 H6A 0.8498 . ?
O6 H6B 0.8493 . ?
C6 C1 1.405(11) . ?
C6 C7 1.467(12) . ?
C6 C5 1.396(10) . ?
C27 C26 1.386(10) . ?
C26 H26 0.9500 . ?
C26 C25 1.361(11) . ?
C31 H31 0.9500 . ?
C31 C30 1.374(11) . ?
C31 C32 1.381(11) . ?
C11 H11 0.9500 . ?
C11 C10 1.390(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.401(11) . ?
C1 C2 1.379(11) . ?
C10 H10 0.9500 . ?
C10 C9 1.379(12) . ?
C25 C33 1.527(10) . ?
C25 C24 1.397(10) . ?
C3 H3 0.9500 . ?
C3 C2 1.389(12) . ?
C3 C4 1.377(13) . ?
O7 H7A 0.8501 . ?
O7 H7B 0.8497 . ?
C17 C18 1.477(14) . ?
C17 C16 1.379(13) . ?
C2 H2 0.9500 . ?
C7 C8 1.388(12) . ?
C30 C34 1.511(10) . ?
O8 H8A 0.8700 . ?
O8 H8B 0.8700 . ?
C8 H8 0.9500 . ?
C8 C9 1.383(13) . ?
C5 H5 0.9500 . ?
C5 C4 1.386(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.361(11) . ?
C32 H32 0.9500 . ?
O9 H9A 0.8700 . ?
O9 H9B 0.8700 . ?
C24 H24 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.388(13) . ?
C9 H9 0.9500 . ?
C18 C19 1.390(13) . ?
C4 H4 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.367(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.357(13) . ?
C15 H15 0.9500 . ?
C15 C14 1.426(17) . ?
C21 H21 0.9500 . ?
C21 C20 1.378(16) . ?
C20 H20 0.9500 . ?
C20 C19 1.382(16) . ?
C19 H19 0.9500 . ?
C14 H14 0.9500 . ?
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 N4 C28 C27 -5.7(9) . . . . ?
Ir1 N4 C28 C29 175.8(6) . . . . ?
Ir1 N4 C32 C31 179.7(6) . . . . ?
Ir1 N2 C11 C10 -178.4(6) . . . . ?
Ir1 N2 C7 C6 0.2(8) . . . . ?
Ir1 N2 C7 C8 178.2(6) . . . . ?
Ir1 N3 C27 C28 1.3(9) . . . . ?
Ir1 N3 C27 C26 178.4(6) . . . . ?
Ir1 N3 C23 C24 -178.5(6) . . . . ?
Ir1 N1 C22 C21 -177.8(7) . . . . ?
Ir1 N1 C18 C17 -0.5(9) . . . . ?
Ir1 N1 C18 C19 178.3(6) . . . . ?
Ir1 C12 C17 C18 -3.9(9) . . . . ?
Ir1 C12 C17 C16 176.1(7) . . . . ?
Ir1 C12 C13 C14 -175.2(6) . . . . ?
Ir1 C1 C2 C3 176.8(6) . . . . ?
Cd1 O3 C34 O4 -113.5(9) . . . . ?
Cd1 O3 C34 C30 68.9(10) . . . . ?
Cd1 O2 C33 O1 -3.9(13) 1_655 . . . ?
Cd1 O2 C33 C25 176.4(5) 1_655 . . . ?
N4 C28 C27 N3 2.8(10) . . . . ?
N4 C28 C27 C26 -174.1(7) . . . . ?
N4 C28 C29 C30 5.0(12) . . . . ?
N2 C11 C10 C9 -2.7(13) . . . . ?
N2 C7 C8 C9 3.0(13) . . . . ?
N3 C27 C26 C25 0.4(12) . . . . ?
N3 C23 C24 C25 0.0(13) . . . . ?
N1 C22 C21 C20 -0.9(14) . . . . ?
N1 C18 C19 C20 0.2(13) . . . . ?
C28 N4 C32 C31 -1.5(12) . . . . ?
C28 C27 C26 C25 177.2(8) . . . . ?
C28 C29 C30 C31 -2.2(12) . . . . ?
C28 C29 C30 C34 176.8(8) . . . . ?
C12 C17 C18 N1 2.9(10) . . . . ?
C12 C17 C18 C19 -175.9(8) . . . . ?
C12 C17 C16 C15 -0.3(14) . . . . ?
C12 C13 C14 C15 -0.2(13) . . . . ?
C6 C1 C2 C3 1.4(11) . . . . ?
C6 C7 C8 C9 -179.3(9) . . . . ?
C6 C5 C4 C3 1.5(14) . . . . ?
C27 N3 C23 C24 1.3(13) . . . . ?
C27 C28 C29 C30 -173.5(8) . . . . ?
C27 C26 C25 C33 -177.2(7) . . . . ?
C27 C26 C25 C24 0.9(12) . . . . ?
C26 C25 C33 O1 -174.6(8) . . . . ?
C26 C25 C33 O2 5.0(12) . . . . ?
C26 C25 C24 C23 -1.1(13) . . . . ?
C31 C30 C34 O3 -147.5(8) . . . . ?
C31 C30 C34 O4 34.8(12) . . . . ?
C11 N2 C7 C6 179.0(7) . . . . ?
C11 N2 C7 C8 -3.0(11) . . . . ?
C11 C10 C9 C8 2.6(14) . . . . ?
C29 C28 C27 N3 -178.7(7) . . . . ?
C29 C28 C27 C26 4.4(13) . . . . ?
C29 C30 C34 O3 33.5(12) . . . . ?
C29 C30 C34 O4 -144.3(9) . . . . ?
C1 C6 C7 N2 -1.4(10) . . . . ?
C1 C6 C7 C8 -179.3(8) . . . . ?
C1 C6 C5 C4 0.2(13) . . . . ?
C17 C12 C13 C14 -0.3(11) . . . . ?
C17 C18 C19 C20 178.9(8) . . . . ?
C17 C16 C15 C14 -0.2(15) . . . . ?
C2 C3 C4 C5 -1.8(14) . . . . ?
C7 N2 C11 C10 3.0(12) . . . . ?
C7 C6 C1 Ir1 2.0(8) . . . . ?
C7 C6 C1 C2 178.1(7) . . . . ?
C7 C6 C5 C4 -179.4(8) . . . . ?
C7 C8 C9 C10 -2.8(14) . . . . ?
C30 C31 C32 N4 4.1(12) . . . . ?
C33 C25 C24 C23 177.0(8) . . . . ?
C5 C6 C1 Ir1 -177.7(6) . . . . ?
C5 C6 C1 C2 -1.6(11) . . . . ?
C5 C6 C7 N2 178.2(7) . . . . ?
C5 C6 C7 C8 0.4(13) . . . . ?
C23 N3 C27 C28 -178.5(7) . . . . ?
C23 N3 C27 C26 -1.5(11) . . . . ?
C32 N4 C28 C27 175.5(7) . . . . ?
C32 N4 C28 C29 -3.1(11) . . . . ?
C32 C31 C30 C29 -2.1(12) . . . . ?
C32 C31 C30 C34 178.9(8) . . . . ?
C24 C25 C33 O1 7.3(12) . . . . ?
C24 C25 C33 O2 -173.1(8) . . . . ?
C22 N1 C18 C17 -178.7(7) . . . . ?
C22 N1 C18 C19 0.1(11) . . . . ?
C22 C21 C20 C19 1.2(15) . . . . ?
C18 N1 C22 C21 0.2(12) . . . . ?
C18 C17 C16 C15 179.8(9) . . . . ?
C4 C3 C2 C1 0.3(13) . . . . ?
C16 C17 C18 N1 -177.1(8) . . . . ?
C16 C17 C18 C19 4.1(14) . . . . ?
C16 C15 C14 C13 0.5(14) . . . . ?
C13 C12 C17 C18 -179.5(7) . . . . ?
C13 C12 C17 C16 0.5(12) . . . . ?
C21 C20 C19 C18 -0.9(15) . . . . ?
