#------------------------------------------------------------------------------
#$Date: 2026-03-04 12:26:03 +0100 (Wed 04 de Mar de 2026) $
#$Revision: 304760 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/04/7720499.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_7720499
loop_
_publ_author_name
'Dubrawski, Zachary'
'Aïssiou, Samy'
'Jeanneau, Erwann'
'Thieuleux, Chloé'
'Camp, Clément'
_publ_section_title
;
 Visible-light driven H₂ reductive elimination unlocks
 reactivity in polyhydrido niobium iridium clusters.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              620
_journal_page_last               629
_journal_paper_doi               10.1039/d5dt02432c
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C24 H42 Ir2 N2 Nb'
_chemical_formula_sum            'C24 H42 Ir2 N2 Nb'
_chemical_formula_weight         835.90
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-07-01
_audit_creation_method
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_audit_update_record
;
2025-09-11 deposited with the CCDC.	2025-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.588(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1262(3)
_cell_length_b                   11.8871(3)
_cell_length_c                   23.4515(6)
_cell_measurement_reflns_used    24333
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.2800
_cell_measurement_theta_min      3.0000
_cell_volume                     2783.45(13)
_computing_cell_refinement       'CrysAlisPro 1.171.44.111a (Rigaku OD, 2025)'
_computing_data_collection
'CrysAlisPro system (CCD 44.114a 64-bit (release 13-06-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.111a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00 -25.00   0.50    3.34    --   -5.33 -25.00  50.00  120
  2  ω    -73.00 -25.00   0.50    3.34    --    6.43 -25.00  50.00   96
  3  ω     -4.00  87.00   0.50    3.34    --    6.43  25.00-145.00  182
  4  ω    -26.00  19.00   0.50    3.34    --   -5.33 -77.00 150.00   90
  5  ω    -59.00   9.00   0.50    3.34    --   -5.33 -57.00 150.00  136
  6  ω    -84.00 -40.00   0.50    3.34    --   -5.33 -19.00 -60.00   88
  7  ω    -84.00 -40.00   0.50    3.34    --   -5.33 -19.00-150.00   88
  8  ω    -73.00 -40.00   0.50    3.34    --    6.43 -19.00 120.00   66
  9  ω     -8.00  38.00   0.50    3.34    --    6.43  57.00 -30.00   92
 10  ω    -84.00 -40.00   0.50    3.34    --   -5.33 -19.00   0.00   88
 11  ω     -7.00  42.00   0.50    3.34    --    6.43 -99.00  30.00   98
 12  ω     -7.00  42.00   0.50    3.34    --    6.43 -99.00 -60.00   98
 13  ω     -7.00  26.00   0.50    3.34    --    6.43 -99.00 120.00   66
 14  ω     -7.00  42.00   0.50    3.34    --    6.43 -99.00-180.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0576264000
_diffrn_orient_matrix_UB_12      -0.0130916000
_diffrn_orient_matrix_UB_13      0.0122593000
_diffrn_orient_matrix_UB_21      -0.0414640000
_diffrn_orient_matrix_UB_22      0.0142710000
_diffrn_orient_matrix_UB_23      -0.0264531000
_diffrn_orient_matrix_UB_31      0.0028505000
_diffrn_orient_matrix_UB_32      -0.0564346000
_diffrn_orient_matrix_UB_33      -0.0095243000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            63066
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.428
_diffrn_reflns_theta_min         2.909
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.955
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.111a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_description       block
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.164
_refine_diff_density_max         2.602
_refine_diff_density_min         -2.876
_refine_diff_density_rms         0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         7441
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0396
_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)+(0.0334P)²+22.5452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0860
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6152
_reflns_number_total             7441
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02432c2.cif
_cod_data_source_block           zd519_autored
_cod_database_code               7720499
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C24 H42 Ir2 N2 Nb1'
_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   0.292
_shelx_estimated_absorpt_t_min   0.152
_diffrn_oxdiff_digest_od_ed
;

;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id ZD519
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.629
_oxdiff_exptl_absorpt_empirical_full_min 0.391
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 0.50081(2) 0.73304(2) 0.57059(2) 0.01254(7) Uani 1 1 d . . . . .
Ir2 Ir 0.19910(2) 0.59468(2) 0.65382(2) 0.01438(7) Uani 1 1 d . . . . .
Nb1 Nb 0.24450(5) 0.73536(4) 0.58453(2) 0.01302(11) Uani 1 1 d . . . . .
N1 N 0.2049(5) 0.8870(4) 0.6146(2) 0.0195(11) Uani 1 1 d . . . . .
N2 N 0.1133(5) 0.7285(4) 0.5119(2) 0.0188(11) Uani 1 1 d . . . . .
C1 C 0.2860(7) 0.9256(6) 0.6682(3) 0.0309(16) Uani 1 1 d . . . . .
H1A H 0.235139 0.917106 0.700043 0.046 Uiso 1 1 calc R U . . .
H1B H 0.309236 1.004951 0.664398 0.046 Uiso 1 1 calc R U . . .
H1C H 0.368142 0.880664 0.676310 0.046 Uiso 1 1 calc R U . . .
C2 C 0.0838(8) 0.9495(8) 0.6004(4) 0.041(2) Uani 1 1 d . . . . .
H2A H 0.037564 0.927135 0.562011 0.062 Uiso 1 1 calc R U . . .
H2B H 0.104490 1.030008 0.600376 0.062 Uiso 1 1 calc R U . . .
H2C H 0.025993 0.934261 0.629145 0.062 Uiso 1 1 calc R U . . .
C3 C 0.1440(7) 0.7930(7) 0.4629(3) 0.0285(16) Uani 1 1 d . . . . .
H3A H 0.227774 0.834487 0.474515 0.043 Uiso 1 1 calc R U . . .
H3B H 0.071160 0.846103 0.449993 0.043 Uiso 1 1 calc R U . . .
H3C H 0.153759 0.741600 0.431154 0.043 Uiso 1 1 calc R U . . .
C4 C -0.0097(6) 0.6649(6) 0.4960(3) 0.0248(14) Uani 1 1 d . . . . .
H4A H -0.024947 0.618320 0.528761 0.037 Uiso 1 1 calc R U . . .
H4B H -0.002268 0.616577 0.462844 0.037 Uiso 1 1 calc R U . . .
H4C H -0.084953 0.716971 0.485669 0.037 Uiso 1 1 calc R U . . .
C5 C 0.6888(6) 0.8328(5) 0.5817(3) 0.0187(13) Uani 1 1 d . . . . .
C6 C 0.6517(6) 0.8036(5) 0.5214(3) 0.0158(12) Uani 1 1 d . U . . .
C7 C 0.6536(6) 0.6831(5) 0.5175(3) 0.0150(12) Uani 1 1 d . . . . .
C8 C 0.6933(6) 0.6376(5) 0.5737(3) 0.0179(12) Uani 1 1 d . . . . .
C9 C 0.7152(6) 0.7309(5) 0.6135(3) 0.0182(12) Uani 1 1 d . . . . .
C10 C 0.7056(7) 0.9491(6) 0.6058(3) 0.0262(15) Uani 1 1 d . . . . .
H10A H 0.637392 0.998488 0.584281 0.039 Uiso 1 1 calc R U . . .
H10B H 0.794891 0.977300 0.602297 0.039 Uiso 1 1 calc R U . . .
H10C H 0.695679 0.947954 0.646652 0.039 Uiso 1 1 calc R U . . .
C11 C 0.6299(7) 0.8845(6) 0.4713(3) 0.0280(15) Uani 1 1 d . . . . .
H11A H 0.565830 0.852196 0.439651 0.042 Uiso 1 1 calc R U . . .
H11B H 0.715241 0.898507 0.458080 0.042 Uiso 1 1 calc R U . . .
H11C H 0.594477 0.955563 0.483697 0.042 Uiso 1 1 calc R U . . .
C12 C 0.6238(7) 0.6159(6) 0.4627(3) 0.0219(13) Uani 1 1 d . . . . .
H12A H 0.585552 0.543092 0.470879 0.033 Uiso 1 1 calc R U . . .
H12B H 0.706715 0.603825 0.447222 0.033 Uiso 1 1 calc R U . . .
H12C H 0.559546 0.656954 0.434322 0.033 Uiso 1 1 calc R U . . .
C13 C 0.7298(7) 0.5169(6) 0.5876(3) 0.0233(14) Uani 1 1 d . . . . .
H13A H 0.713986 0.499286 0.626702 0.035 Uiso 1 1 calc R U . . .
H13B H 0.824623 0.505081 0.585373 0.035 Uiso 1 1 calc R U . . .
H13C H 0.674696 0.467644 0.559692 0.035 Uiso 1 1 calc R U . . .
C14 C 0.7680(7) 0.7216(6) 0.6768(3) 0.0271(15) Uani 1 1 d . . . . .
H14A H 0.741711 0.788311 0.696747 0.041 Uiso 1 1 calc R U . . .
H14B H 0.865952 0.716234 0.682795 0.041 Uiso 1 1 calc R U . . .
H14C H 0.731084 0.654174 0.692328 0.041 Uiso 1 1 calc R U . . .
C15 C 0.3309(7) 0.5790(5) 0.7394(3) 0.0222(14) Uani 1 1 d . . . . .
C16 C 0.3491(6) 0.4802(5) 0.7064(3) 0.0183(12) Uani 1 1 d . . . . .
C17 C 0.2235(6) 0.4193(5) 0.6973(3) 0.0180(12) Uani 1 1 d . . . . .
C18 C 0.1298(7) 0.4803(5) 0.7241(3) 0.0220(14) Uani 1 1 d . . . . .
C19 C 0.1960(7) 0.5808(5) 0.7492(3) 0.0241(14) Uani 1 1 d . . . . .
C20 C 0.4389(8) 0.6594(6) 0.7640(3) 0.0316(17) Uani 1 1 d . . . . .
H20A H 0.400584 0.734683 0.766189 0.047 Uiso 1 1 calc R U . . .
H20B H 0.507682 0.661572 0.739191 0.047 Uiso 1 1 calc R U . . .
H20C H 0.479276 0.634680 0.802910 0.047 Uiso 1 1 calc R U . . .
C21 C 0.4797(7) 0.4464(6) 0.6891(3) 0.0247(14) Uani 1 1 d . . . . .
H21A H 0.466119 0.379253 0.664557 0.037 Uiso 1 1 calc R U . . .
H21B H 0.545148 0.429739 0.723810 0.037 Uiso 1 1 calc R U . . .
H21C H 0.513139 0.507956 0.667664 0.037 Uiso 1 1 calc R U . . .
C22 C 0.1984(7) 0.3075(5) 0.6679(3) 0.0243(14) Uani 1 1 d . . . . .
H22A H 0.105156 0.303754 0.648226 0.036 Uiso 1 1 calc R U . . .
H22B H 0.215070 0.247266 0.696713 0.036 Uiso 1 1 calc R U . . .
H22C H 0.258426 0.298448 0.639475 0.036 Uiso 1 1 calc R U . . .
C23 C -0.0106(7) 0.4441(6) 0.7272(3) 0.0290(15) Uani 1 1 d . . . . .
H23A H -0.066263 0.510664 0.730097 0.043 Uiso 1 1 calc R U . . .
H23B H -0.010533 0.396396 0.761289 0.043 Uiso 1 1 calc R U . . .
H23C H -0.046826 0.401721 0.692266 0.043 Uiso 1 1 calc R U . . .
C24 C 0.1351(9) 0.6629(6) 0.7862(3) 0.0336(18) Uani 1 1 d . . . . .
H24A H 0.179500 0.736088 0.785556 0.050 Uiso 1 1 calc R U . . .
H24B H 0.146920 0.634968 0.826075 0.050 Uiso 1 1 calc R U . . .
H24C H 0.039394 0.671253 0.771197 0.050 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'
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'
Nb Nb -2.0727 0.6215 '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
-11 10 5 0.1114
9 -13 -7 0.0614
14 -2 1 0.0831
-6 14 15 0.0866
14 0 -15 0.0689
6 -14 -15 0.0979
14 0 -8 0.0570
11 -3 15 0.1160
-11 0 -17 0.1241
-3 16 8 0.0844
-6 1 -27 0.1392
4 -16 1 0.0529
7 -7 22 0.1146
1 -10 26 0.0957
-1 2 -32 0.1511
-2 -15 13 0.0522
-4 -12 22 0.0709
-6 -14 12 0.0473
-13 -8 2 0.0711
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
C5 Ir1 Nb1 144.29(16) . . ?
C5 Ir1 C6 37.9(2) . . ?
C5 Ir1 C7 63.0(2) . . ?
C5 Ir1 C8 62.8(2) . . ?
C5 Ir1 C9 37.3(2) . . ?
C6 Ir1 Nb1 145.57(16) . . ?
C6 Ir1 C8 62.6(2) . . ?
C6 Ir1 C9 62.5(2) . . ?
C7 Ir1 Nb1 148.54(15) . . ?
C7 Ir1 C6 37.7(2) . . ?
C7 Ir1 C8 37.1(2) . . ?
C7 Ir1 C9 62.3(2) . . ?
C8 Ir1 Nb1 149.02(16) . . ?
C9 Ir1 Nb1 146.69(16) . . ?
C9 Ir1 C8 37.6(2) . . ?
C15 Ir2 Nb1 120.60(18) . . ?
C15 Ir2 C16 37.4(2) . . ?
C15 Ir2 C17 61.5(2) . . ?
C15 Ir2 C18 61.3(3) . . ?
C15 Ir2 C19 37.1(3) . . ?
C16 Ir2 Nb1 126.72(16) . . ?
C16 Ir2 C17 37.0(2) . . ?
C16 Ir2 C18 61.0(2) . . ?
C17 Ir2 Nb1 153.69(16) . . ?
C17 Ir2 C18 35.6(2) . . ?
C18 Ir2 Nb1 170.68(16) . . ?
C19 Ir2 Nb1 138.75(18) . . ?
C19 Ir2 C16 61.9(2) . . ?
C19 Ir2 C17 60.9(2) . . ?
C19 Ir2 C18 36.7(2) . . ?
Ir2 Nb1 Ir1 111.78(2) . . ?
N1 Nb1 Ir1 107.96(16) . . ?
N1 Nb1 Ir2 108.29(16) . . ?
N2 Nb1 Ir1 114.90(16) . . ?
N2 Nb1 Ir2 111.89(15) . . ?
N2 Nb1 N1 101.2(2) . . ?
C1 N1 Nb1 118.1(4) . . ?
C2 N1 Nb1 127.1(5) . . ?
C2 N1 C1 112.1(6) . . ?
C3 N2 Nb1 117.2(4) . . ?
C4 N2 Nb1 131.8(4) . . ?
C4 N2 C3 110.9(5) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 Ir1 71.3(3) . . ?
C6 C5 C10 126.1(6) . . ?
C9 C5 Ir1 71.9(3) . . ?
C9 C5 C6 107.7(5) . . ?
C9 C5 C10 126.1(6) . . ?
C10 C5 Ir1 125.5(4) . . ?
C5 C6 Ir1 70.9(3) . . ?
C5 C6 C11 126.2(6) . . ?
C7 C6 Ir1 71.0(3) . . ?
C7 C6 C5 107.4(5) . . ?
C7 C6 C11 126.1(6) . . ?
C11 C6 Ir1 128.4(4) . . ?
C6 C7 Ir1 71.3(3) . . ?
C6 C7 C12 125.7(6) . . ?
C8 C7 Ir1 72.3(3) . . ?
C8 C7 C6 108.9(5) . . ?
C8 C7 C12 125.3(6) . . ?
C12 C7 Ir1 124.2(4) . . ?
C7 C8 Ir1 70.6(3) . . ?
C7 C8 C9 107.3(5) . . ?
C7 C8 C13 125.8(6) . . ?
C9 C8 Ir1 70.9(3) . . ?
C9 C8 C13 126.0(6) . . ?
C13 C8 Ir1 132.1(4) . . ?
C5 C9 Ir1 70.8(3) . . ?
C5 C9 C8 108.6(5) . . ?
C5 C9 C14 126.0(6) . . ?
C8 C9 Ir1 71.6(3) . . ?
C8 C9 C14 125.2(6) . . ?
C14 C9 Ir1 127.4(4) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 Ir2 72.2(3) . . ?
C16 C15 C20 125.5(7) . . ?
C19 C15 Ir2 72.4(4) . . ?
C19 C15 C16 108.2(6) . . ?
C19 C15 C20 126.0(6) . . ?
C20 C15 Ir2 125.9(5) . . ?
C15 C16 Ir2 70.4(3) . . ?
C15 C16 C17 107.5(6) . . ?
C15 C16 C21 124.3(6) . . ?
C17 C16 Ir2 74.1(3) . . ?
C17 C16 C21 128.1(6) . . ?
C21 C16 Ir2 124.0(4) . . ?
C16 C17 Ir2 69.0(3) . . ?
C16 C17 C22 126.1(6) . . ?
C18 C17 Ir2 72.9(3) . . ?
C18 C17 C16 108.3(6) . . ?
C18 C17 C22 125.5(6) . . ?
C22 C17 Ir2 126.7(4) . . ?
C17 C18 Ir2 71.5(3) . . ?
C17 C18 C19 107.6(6) . . ?
C17 C18 C23 125.7(6) . . ?
C19 C18 Ir2 68.4(3) . . ?
C19 C18 C23 126.6(6) . . ?
C23 C18 Ir2 126.9(5) . . ?
C15 C19 Ir2 70.6(4) . . ?
C15 C19 C18 108.4(6) . . ?
C15 C19 C24 126.8(7) . . ?
C18 C19 Ir2 74.9(4) . . ?
C18 C19 C24 124.3(7) . . ?
C24 C19 Ir2 126.9(4) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
Ir1 Nb1 2.6696(6) . ?
Ir1 C5 2.221(6) . ?
Ir1 C6 2.226(6) . ?
Ir1 C7 2.223(6) . ?
Ir1 C8 2.246(6) . ?
Ir1 C9 2.236(6) . ?
Ir2 Nb1 2.4283(6) . ?
Ir2 C15 2.225(6) . ?
Ir2 C16 2.249(6) . ?
Ir2 C17 2.316(6) . ?
Ir2 C18 2.334(6) . ?
Ir2 C19 2.248(6) . ?
Nb1 N1 2.000(5) . ?
Nb1 N2 1.979(5) . ?
N1 C1 1.458(9) . ?
N1 C2 1.425(9) . ?
N2 C3 1.458(8) . ?
N2 C4 1.452(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.443(9) . ?
C5 C9 1.425(9) . ?
C5 C10 1.493(9) . ?
C6 C7 1.436(9) . ?
C6 C11 1.506(9) . ?
C7 C8 1.421(8) . ?
C7 C12 1.499(8) . ?
C8 C9 1.443(9) . ?
C8 C13 1.504(9) . ?
C9 C14 1.495(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.434(9) . ?
C15 C19 1.423(10) . ?
C15 C20 1.494(9) . ?
C16 C17 1.449(9) . ?
C16 C21 1.502(9) . ?
C17 C18 1.422(9) . ?
C17 C22 1.499(9) . ?
C18 C19 1.446(10) . ?
C18 C23 1.498(10) . ?
C19 C24 1.506(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
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 C5 C6 C7 -62.0(4) . . . . ?
Ir1 C5 C6 C11 124.1(6) . . . . ?
Ir1 C5 C9 C8 61.9(4) . . . . ?
Ir1 C5 C9 C14 -122.8(6) . . . . ?
Ir1 C6 C7 C8 -63.0(4) . . . . ?
Ir1 C6 C7 C12 119.2(6) . . . . ?
Ir1 C7 C8 C9 -61.7(4) . . . . ?
Ir1 C7 C8 C13 128.5(6) . . . . ?
Ir1 C8 C9 C5 -61.4(4) . . . . ?
Ir1 C8 C9 C14 123.3(6) . . . . ?
Ir2 C15 C16 C17 -65.3(4) . . . . ?
Ir2 C15 C16 C21 118.4(6) . . . . ?
Ir2 C15 C19 C18 65.9(4) . . . . ?
Ir2 C15 C19 C24 -122.1(6) . . . . ?
Ir2 C16 C17 C18 -62.7(4) . . . . ?
Ir2 C16 C17 C22 120.8(6) . . . . ?
Ir2 C17 C18 C19 -59.1(4) . . . . ?
Ir2 C17 C18 C23 122.6(6) . . . . ?
Ir2 C18 C19 C15 -63.1(4) . . . . ?
Ir2 C18 C19 C24 124.7(6) . . . . ?
C5 C6 C7 Ir1 61.9(4) . . . . ?
C5 C6 C7 C8 -1.0(7) . . . . ?
C5 C6 C7 C12 -178.8(6) . . . . ?
C6 C5 C9 Ir1 -62.7(4) . . . . ?
C6 C5 C9 C8 -0.7(7) . . . . ?
C6 C5 C9 C14 174.5(6) . . . . ?
C6 C7 C8 Ir1 62.3(4) . . . . ?
C6 C7 C8 C9 0.6(7) . . . . ?
C6 C7 C8 C13 -169.2(6) . . . . ?
C7 C8 C9 Ir1 61.5(4) . . . . ?
C7 C8 C9 C5 0.1(7) . . . . ?
C7 C8 C9 C14 -175.2(6) . . . . ?
C9 C5 C6 Ir1 63.1(4) . . . . ?
C9 C5 C6 C7 1.1(6) . . . . ?
C9 C5 C6 C11 -172.8(6) . . . . ?
C10 C5 C6 Ir1 -120.7(6) . . . . ?
C10 C5 C6 C7 177.3(6) . . . . ?
C10 C5 C6 C11 3.4(10) . . . . ?
C10 C5 C9 Ir1 121.2(6) . . . . ?
C10 C5 C9 C8 -176.9(6) . . . . ?
C10 C5 C9 C14 -1.7(10) . . . . ?
C11 C6 C7 Ir1 -124.2(6) . . . . ?
C11 C6 C7 C8 172.9(6) . . . . ?
C11 C6 C7 C12 -4.9(10) . . . . ?
C12 C7 C8 Ir1 -119.9(6) . . . . ?
C12 C7 C8 C9 178.4(6) . . . . ?
C12 C7 C8 C13 8.6(10) . . . . ?
C13 C8 C9 Ir1 -128.7(6) . . . . ?
C13 C8 C9 C5 169.9(6) . . . . ?
C13 C8 C9 C14 -5.4(10) . . . . ?
C15 C16 C17 Ir2 62.9(4) . . . . ?
C15 C16 C17 C18 0.2(7) . . . . ?
C15 C16 C17 C22 -176.3(6) . . . . ?
C16 C15 C19 Ir2 -63.8(4) . . . . ?
C16 C15 C19 C18 2.1(7) . . . . ?
C16 C15 C19 C24 174.1(6) . . . . ?
C16 C17 C18 Ir2 60.2(4) . . . . ?
C16 C17 C18 C19 1.1(7) . . . . ?
C16 C17 C18 C23 -177.2(6) . . . . ?
C17 C18 C19 Ir2 61.1(4) . . . . ?
C17 C18 C19 C15 -2.0(7) . . . . ?
C17 C18 C19 C24 -174.2(6) . . . . ?
C19 C15 C16 Ir2 63.9(4) . . . . ?
C19 C15 C16 C17 -1.4(7) . . . . ?
C19 C15 C16 C21 -177.8(6) . . . . ?
C20 C15 C16 Ir2 -121.8(7) . . . . ?
C20 C15 C16 C17 172.9(6) . . . . ?
C20 C15 C16 C21 -3.5(10) . . . . ?
C20 C15 C19 Ir2 121.9(6) . . . . ?
C20 C15 C19 C18 -172.2(6) . . . . ?
C20 C15 C19 C24 -0.2(10) . . . . ?
C21 C16 C17 Ir2 -120.9(6) . . . . ?
C21 C16 C17 C18 176.4(6) . . . . ?
C21 C16 C17 C22 -0.2(10) . . . . ?
C22 C17 C18 Ir2 -123.2(6) . . . . ?
C22 C17 C18 C19 177.6(6) . . . . ?
C22 C17 C18 C23 -0.6(10) . . . . ?
C23 C18 C19 Ir2 -120.7(6) . . . . ?
C23 C18 C19 C15 176.3(6) . . . . ?
C23 C18 C19 C24 4.0(10) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-11.4037 10.0865 4.6085 0.5816 0.4949 -0.6456
9.0878 -12.8049 -7.0015 -0.4419 -0.3743 0.8152
13.8358 -2.2507 1.3830 -0.7509 -0.6424 0.1533
-6.1209 13.7617 14.6681 0.3524 0.0622 -0.9338
13.6528 -0.2806 -14.7713 -0.9642 -0.1794 0.1954
6.4853 -13.5060 -14.9071 -0.3797 -0.0673 0.9227
14.2294 -0.2156 -8.0432 -0.9158 -0.3803 0.1293
11.2805 -3.3522 14.5304 -0.4280 -0.8999 0.0829
-10.8736 -0.3495 -16.9122 0.4239 0.8933 0.1498
-3.1859 15.9566 8.0766 0.0737 0.1462 -0.9865
-6.2849 0.7644 -26.8081 0.0235 0.9807 0.1943
4.0201 -16.0442 0.6407 -0.0138 -0.4126 0.9108
6.8233 -7.1674 22.3794 -0.0250 -0.9772 0.2108
1.3971 -9.9436 25.5069 0.3624 -0.8746 0.3222
-0.6839 1.6305 -32.1459 -0.3760 0.9020 0.2122
-2.1989 -15.4316 12.5232 0.4823 -0.4603 0.7453
-3.5916 -12.3563 21.8187 0.6362 -0.6046 0.4793
-6.3310 -14.2647 11.5738 0.6935 -0.2472 0.6767
-12.5892 -7.7713 2.1758 0.8539 0.3535 0.3820
