# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zd036_2
_database_code_depnum_ccdc_archive 'CCDC 2410538'
loop_
_audit_author_name
_audit_author_address
'Erwann Jeanneau'
;universite Claude Bernard Lyon
France
;
_audit_update_record             
;
2024-12-16 deposited with the CCDC.	2025-07-16 downloaded from the CCDC.
;
_audit_creation_date             2024-01-15
_audit_creation_method           
;
Olex2 1.5-ac6-015
(compiled 2023.12.04 svn.r209d9fb2 for Rigaku Oxford Diffraction, GUI svn.r6873)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H33 Ir Mo N3'
_chemical_formula_sum            'C16 H33 Ir Mo N3'
_chemical_formula_weight         555.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C56 H72 I8 N40 O8 Ir1 Mo1 '
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'
Mo Mo -1.6832 0.6857 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   18.3443(4)
_cell_length_b                   8.22852(16)
_cell_length_c                   13.3820(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.251(2)
_cell_angle_gamma                90
_cell_volume                     2019.94(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28376
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      30.1480
_cell_measurement_theta_min      2.6990
_shelx_estimated_absorpt_T_max   0.715
_shelx_estimated_absorpt_T_min   0.187
_exptl_absorpt_coefficient_mu    7.201
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1076
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -4 18 0.1733
0 -11 -6 0.1462
3 3 -18 0.1636
0 11 6 0.1288
-26 1 0 0.0250
26 -1 0 0.0250

_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.05
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
-2.8351 -3.8946 17.6698 0.6297 -0.5933 0.5016
-0.3765 -11.0691 -5.6068 0.3883 -0.3718 -0.8432
2.8056 3.0135 -18.1197 -0.5989 0.5638 -0.5688
0.3774 11.0702 5.6012 -0.3885 0.3720 0.8431
-25.7112 1.2108 -0.4974 -0.6840 -0.7234 0.0938
25.7112 -1.2108 0.4974 0.6840 0.7234 -0.0938

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46772
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.334
_diffrn_reflns_theta_min         2.713
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00   8.00   0.50    1.23    --   -7.80 -57.00 120.00  136
  2  ω    -60.00   8.00   0.50    1.23    --   -7.80 -57.00  60.00  136
  3  ω    -40.00  11.00   0.50    1.23    --   -7.80 -66.00-107.00  102
  4  ω    -89.00 -40.00   0.50    1.23    --   -7.80 -19.00-150.00   98
  5  ω    -89.00 -40.00   0.50    1.23    --   -7.80 -19.00 -30.00   98
  6  ω    -23.00  39.00   0.50    1.23    --   -7.80  57.00 -60.00  124
  7  ω    -72.00 -40.00   0.50    1.23    --    8.74 -19.00  90.00   64
  8  ω    -72.00 -40.00   0.50    1.23    --    8.74 -19.00 120.00   64
  9  ω     -7.00  18.00   0.50    1.23    --    8.74  57.00  60.00   50
 10  ω    -72.00 -40.00   0.50    1.23    --    8.74 -19.00 150.00   64
 11  ω    -40.00  27.00   0.50    1.23    --    8.74 -66.00-107.00  134
 12  ω    -72.00 -40.00   0.50    1.23    --    8.74 -19.00-120.00   64
 13  ω    -72.00 -40.00   0.50    1.23    --    8.74 -19.00-150.00   64
 14  ω    -72.00 -40.00   0.50    1.23    --    8.74 -19.00-180.00   64
 15  ω    -72.00 -40.00   0.50    1.23    --    8.74 -19.00  30.00   64
 16  ω     -4.00  46.00   0.50    1.23    --    8.74 -99.00 -30.00  100
 17  ω     -4.00  46.00   0.50    1.23    --    8.74 -99.00  60.00  100
 18  ω     -4.00  46.00   0.50    1.23    --    8.74 -99.00-180.00  100
;
_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      0.0236900000
_diffrn_orient_matrix_UB_12      -0.0502491000
_diffrn_orient_matrix_UB_13      0.0283612000
_diffrn_orient_matrix_UB_21      0.0305036000
_diffrn_orient_matrix_UB_22      0.0423488000
_diffrn_orient_matrix_UB_23      -0.0193466000
_diffrn_orient_matrix_UB_31      -0.0018021000
_diffrn_orient_matrix_UB_32      0.0557806000
_diffrn_orient_matrix_UB_33      0.0403901000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4428
_reflns_number_total             5431
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.105a 64-bit (release 11-01-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-015 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-015 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.741
_refine_diff_density_min         -4.443
_refine_diff_density_rms         0.242
_refine_ls_extinction_coef       0.00067(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5431
_refine_ls_number_restraints     919
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0495
_refine_ls_restrained_S_all      1.002
_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)+(0.0491P)²+17.8463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1181
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C11A-C10A = C11A-C7A = C10A-C9A = C9A-C8A = C8A-C7A
 1.42 with sigma of 0.02
 C11A-C16A = C7A-C12A
 1.5 with sigma of 0.02
 C10A-C15A = C9A-C14A = C8A-C13A
 1.51 with sigma of 0.02
 C11A-C9A = C11A-C8A
 2.29 with sigma of 0.04
 C11A-C15A = C11A-C12A = C10A-C14A
 2.6 with sigma of 0.04
 C10A-C8A = C9A-C7A
 2.3 with sigma of 0.04
 C9A-C13A = C8A-C12A
 2.61 with sigma of 0.04
 C11A-C10A \\sim C10A-C9A \\sim C9A-C8A \\sim C8A-C7A \\sim C7A-C11A
 with sigma of 0.02
 C11A-C9A \\sim C10A-C8A \\sim C9A-C7A \\sim C7A-C10A \\sim C11A-C8A
 with sigma of 0.04
 C11A-C16A \\sim C10A-C15A \\sim C9A-C14A \\sim C8A-C13A \\sim C7A-C12A
 with sigma of 0.02
 C16A-C10A \\sim C16A-C7A \\sim C15A-C11A \\sim C15A-C9A \\sim C14A-C10A \\sim
C14A-C8A \\sim C13A-C9A
 \\sim C13A-C7A \\sim C12A-C8A \\sim C12A-C11A
 with sigma of 0.04
 C11A-C10A \\sim C11B-C10B
 with sigma of 0.02
 C11A-C7A \\sim C11B-C7B
 with sigma of 0.02
 C11A-C16A \\sim C11B-C16B
 with sigma of 0.02
 C10A-C9A \\sim C10B-C9B
 with sigma of 0.02
 C10A-C15A \\sim C10B-C15B
 with sigma of 0.02
 C9A-C8A \\sim C9B-C8B
 with sigma of 0.02
 C9A-C14A \\sim C9B-C14B
 with sigma of 0.02
 C8A-C7A \\sim C8B-C7B
 with sigma of 0.02
 C8A-C13A \\sim C8B-C13B
 with sigma of 0.02
 C7A-C12A \\sim C7B-C12B
 with sigma of 0.02
 Ir1-C11A \\sim Ir1-C11B
 with sigma of 0.04
 Ir1-C10A \\sim Ir1-C10B
 with sigma of 0.04
 Ir1-C9A \\sim Ir1-C9B
 with sigma of 0.04
 Ir1-C8A \\sim Ir1-C8B
 with sigma of 0.04
 Ir1-C7A \\sim Ir1-C7B
 with sigma of 0.04
 Ir1-C12A \\sim Ir1-C12B
 with sigma of 0.04
 Ir1-C13A \\sim Ir1-C13B
 with sigma of 0.04
 Ir1-C14A \\sim Ir1-C14B
 with sigma of 0.04
 Ir1-C15A \\sim Ir1-C15B
 with sigma of 0.04
 Ir1-C16A \\sim Ir1-C16B
 with sigma of 0.04
 C11A-C9A \\sim C11B-C9B
 with sigma of 0.04
 C11A-C8A \\sim C11B-C8B
 with sigma of 0.04
 C11A-C12A \\sim C11B-C12B
 with sigma of 0.04
 C11A-C15A \\sim C11B-C15B
 with sigma of 0.04
 C10A-C8A \\sim C10B-C8B
 with sigma of 0.04
 C10A-C7A \\sim C10B-C7B
 with sigma of 0.04
 C10A-C14A \\sim C10B-C14B
 with sigma of 0.04
 C10A-C16A \\sim C10B-C16B
 with sigma of 0.04
 C9A-C7A \\sim C9B-C7B
 with sigma of 0.04
 C9A-C13A \\sim C9B-C13B
 with sigma of 0.04
 C9A-C15A \\sim C9B-C15B
 with sigma of 0.04
 C8A-C12A \\sim C8B-C12B
 with sigma of 0.04
 C8A-C14A \\sim C8B-C14B
 with sigma of 0.04
 C7A-C13A \\sim C7B-C13B
 with sigma of 0.04
 C7A-C16A \\sim C7B-C16B
 with sigma of 0.04
 C7B-C12B \\sim C16A-C11A \\sim C16B-C11B \\sim C15A-C10A \\sim C15B-C10B \\sim
C9A-C14A \\sim C9B-
 C14B \\sim C8A-C13A \\sim C8B-C13B \\sim C7A-C12A
 with sigma of 0.01
 C11A-C10A \\sim C11B-C10B \\sim C9A-C10A \\sim C9B-C10B \\sim C9A-C8A \\sim
C9B-C8B \\sim C8B-C7B ~
 C8A-C7A \\sim C7A-C11A \\sim C7B-C11B
 with sigma of 0.01
3. Restrained planarity
 C7A, C8A, C9A, C10A, C11A, C12A, C13A, C14A, C15A, C16A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C7A \\sim C8A \\sim C9A \\sim C10A \\sim C11A \\sim C12A \\sim C13A \\sim C14A
\\sim C15A \\sim C16A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C7A \\sim C7B \\sim C8A \\sim C8B \\sim C9A \\sim C9B \\sim C10A \\sim C10B
\\sim C11A \\sim C11B \\sim C12A \\sim C12B \\sim C13A \\sim C13B \\sim C14A
\\sim C14B \\sim C15A \\sim C15B \\sim C16A \\sim C16B: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
5. Rigid body (RIGU) restrains
 C7A, C8A, C9A, C10A, C11A, C12A, C13A, C14A, C15A, C16A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7A, C7B, C8A, C8B, C9A, C9B, C10A, C10B, C11A, C11B, C12A, C12B, C13A, C13B,
 C14A, C14B, C15A, C15B, C16A, C16B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C7B)=Sof(C8B)=Sof(C9B)=Sof(C10B)=Sof(C11B)=Sof(C12B)=Sof(H12D)=Sof(H12E)=
 Sof(H12F)=Sof(C13B)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14B)=Sof(H14D)=
 Sof(H14E)=Sof(H14F)=Sof(C15B)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16B)=
 Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(1)
 Sof(C7A)=Sof(C8A)=Sof(C9A)=Sof(C10A)=Sof(C11A)=Sof(C12A)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14A)=Sof(H14A)=
 Sof(H14B)=Sof(H14C)=Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16A)=
 Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(1)
7.a Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C12A(H12A,H12B,H12C), C12B(H12D,H12E,H12F),
 C13A(H13A,H13B,H13C), C13B(H13D,H13E,H13F), C14A(H14A,H14B,H14C), C14B(H14D,
 H14E,H14F), C15A(H15A,H15B,H15C), C15B(H15D,H15E,H15F), C16A(H16A,H16B,H16C),
 C16B(H16D,H16E,H16F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.29889(2) 0.59731(3) 0.42451(2) 0.03026(11) Uani 1 1 d D . . . .
Mo1 Mo 0.17652(3) 0.63032(6) 0.39721(4) 0.02235(14) Uani 1 1 d . . . . .
N1 N 0.1190(3) 0.5389(7) 0.5063(4) 0.0278(12) Uani 1 1 d . . . . .
N2 N 0.1519(3) 0.5119(7) 0.2768(4) 0.0249(11) Uani 1 1 d . . . . .
N3 N 0.1596(3) 0.8638(7) 0.3983(5) 0.0354(15) Uani 1 1 d . . . . .
C1 C 0.1205(5) 0.6095(12) 0.6054(6) 0.048(2) Uani 1 1 d . . . . .
H1A H 0.149390 0.540230 0.650050 0.072 Uiso 1 1 calc R U . . .
H1B H 0.070629 0.618112 0.630835 0.072 Uiso 1 1 calc R U . . .
H1C H 0.142468 0.717931 0.602343 0.072 Uiso 1 1 calc R U . . .
C2 C 0.0875(5) 0.3758(9) 0.5057(6) 0.0363(17) Uani 1 1 d . . . . .
H2A H 0.089525 0.331046 0.437878 0.054 Uiso 1 1 calc R U . . .
H2B H 0.036666 0.381155 0.527569 0.054 Uiso 1 1 calc R U . . .
H2C H 0.115262 0.305646 0.551226 0.054 Uiso 1 1 calc R U . . .
C3 C 0.1976(4) 0.4373(10) 0.2014(6) 0.0363(16) Uani 1 1 d . . . . .
H3A H 0.189025 0.490296 0.136831 0.054 Uiso 1 1 calc R U . . .
H3B H 0.185705 0.321484 0.196022 0.054 Uiso 1 1 calc R U . . .
H3C H 0.248960 0.449606 0.220410 0.054 Uiso 1 1 calc R U . . .
C4 C 0.0751(4) 0.5061(10) 0.2473(5) 0.0317(15) Uani 1 1 d . . . . .
H4A H 0.058599 0.392787 0.245743 0.047 Uiso 1 1 calc R U . . .
H4B H 0.069200 0.554275 0.180767 0.047 Uiso 1 1 calc R U . . .
H4C H 0.045892 0.567228 0.295593 0.047 Uiso 1 1 calc R U . . .
C5 C 0.0848(4) 0.9227(9) 0.3951(7) 0.0384(18) Uani 1 1 d . . . . .
H5A H 0.076355 0.981163 0.332308 0.058 Uiso 1 1 calc R U . . .
H5B H 0.076428 0.996200 0.451539 0.058 Uiso 1 1 calc R U . . .
H5C H 0.051187 0.830379 0.399350 0.058 Uiso 1 1 calc R U . . .
C6 C 0.2106(5) 0.9999(9) 0.3909(8) 0.046(2) Uani 1 1 d . . . . .
H6A H 0.260712 0.958559 0.391256 0.069 Uiso 1 1 calc R U . . .
H6B H 0.203766 1.073002 0.447975 0.069 Uiso 1 1 calc R U . . .
H6C H 0.201527 1.059472 0.328702 0.069 Uiso 1 1 calc R U . . .
C7A C 0.3852(5) 0.6961(10) 0.5373(6) 0.0201(17) Uani 0.507(6) 1 d D U P A 1
C7B C 0.4126(8) 0.6699(12) 0.4690(9) 0.0227(18) Uani 0.493(6) 1 d D U P A 2
C8A C 0.3509(5) 0.5564(10) 0.5785(6) 0.0219(18) Uani 0.507(6) 1 d D U P A 1
C8B C 0.3703(7) 0.6030(11) 0.5479(7) 0.0247(17) Uani 0.493(6) 1 d D U P A 2
C9A C 0.3636(7) 0.4218(10) 0.5141(7) 0.0216(18) Uani 0.507(6) 1 d D U P A 1
C9B C 0.3571(8) 0.4360(11) 0.5249(8) 0.0206(18) Uani 0.493(6) 1 d D U P A 2
C10A C 0.4058(6) 0.4790(11) 0.4321(7) 0.0220(16) Uani 0.507(6) 1 d D U P A 1
C10B C 0.3905(6) 0.4027(10) 0.4311(7) 0.0192(18) Uani 0.493(6) 1 d D U P A 2
C11A C 0.4218(8) 0.6464(11) 0.4491(9) 0.0241(18) Uani 0.507(6) 1 d D U P A 1
C11B C 0.4277(6) 0.5450(10) 0.3987(7) 0.0236(18) Uani 0.493(6) 1 d D U P A 2
C12A C 0.3862(7) 0.8617(12) 0.5852(10) 0.030(3) Uani 0.507(6) 1 d D U P A 1
H12A H 0.385470 0.945378 0.533144 0.045 Uiso 0.507(6) 1 calc R U P A 1
H12B H 0.430541 0.873361 0.625735 0.045 Uiso 0.507(6) 1 calc R U P A 1
H12C H 0.343325 0.873981 0.627951 0.045 Uiso 0.507(6) 1 calc R U P A 1
C12B C 0.4436(8) 0.8389(13) 0.4632(13) 0.037(3) Uani 0.493(6) 1 d D U P A 2
H12D H 0.445760 0.873217 0.393119 0.055 Uiso 0.493(6) 1 calc R U P A 2
H12E H 0.492727 0.839863 0.492071 0.055 Uiso 0.493(6) 1 calc R U P A 2
H12F H 0.412297 0.913783 0.500506 0.055 Uiso 0.493(6) 1 calc R U P A 2
C13A C 0.3139(7) 0.5492(17) 0.6785(7) 0.029(3) Uani 0.507(6) 1 d D U P A 1
H13A H 0.276447 0.633931 0.682030 0.043 Uiso 0.507(6) 1 calc R U P A 1
H13B H 0.349991 0.566514 0.731656 0.043 Uiso 0.507(6) 1 calc R U P A 1
H13C H 0.291092 0.442375 0.687077 0.043 Uiso 0.507(6) 1 calc R U P A 1
C13B C 0.3481(8) 0.6867(18) 0.6429(8) 0.035(3) Uani 0.493(6) 1 d D U P A 2
H13D H 0.328616 0.794661 0.627168 0.052 Uiso 0.493(6) 1 calc R U P A 2
H13E H 0.390574 0.697699 0.686981 0.052 Uiso 0.493(6) 1 calc R U P A 2
H13F H 0.310508 0.622211 0.676466 0.052 Uiso 0.493(6) 1 calc R U P A 2
C14A C 0.3403(8) 0.2494(11) 0.5332(10) 0.032(3) Uani 0.507(6) 1 d D U P A 1
H14A H 0.291679 0.249000 0.563235 0.047 Uiso 0.507(6) 1 calc R U P A 1
H14B H 0.375060 0.197393 0.578908 0.047 Uiso 0.507(6) 1 calc R U P A 1
H14C H 0.338970 0.189493 0.469923 0.047 Uiso 0.507(6) 1 calc R U P A 1
C14B C 0.3192(8) 0.3128(15) 0.5895(10) 0.030(3) Uani 0.493(6) 1 d D U P A 2
H14D H 0.282219 0.367308 0.630090 0.044 Uiso 0.493(6) 1 calc R U P A 2
H14E H 0.354944 0.259988 0.633354 0.044 Uiso 0.493(6) 1 calc R U P A 2
H14F H 0.295758 0.230886 0.546983 0.044 Uiso 0.493(6) 1 calc R U P A 2
C15A C 0.4365(8) 0.3808(15) 0.3473(8) 0.031(3) Uani 0.507(6) 1 d D U P A 1
H15A H 0.409315 0.278850 0.340929 0.047 Uiso 0.507(6) 1 calc R U P A 1
H15B H 0.487972 0.356890 0.360709 0.047 Uiso 0.507(6) 1 calc R U P A 1
H15C H 0.432272 0.442864 0.285030 0.047 Uiso 0.507(6) 1 calc R U P A 1
C15B C 0.3927(8) 0.2417(12) 0.3782(9) 0.026(3) Uani 0.493(6) 1 d D U P A 2
H15D H 0.352716 0.173077 0.401922 0.039 Uiso 0.493(6) 1 calc R U P A 2
H15E H 0.439372 0.187986 0.392119 0.039 Uiso 0.493(6) 1 calc R U P A 2
H15F H 0.387566 0.258933 0.306047 0.039 Uiso 0.493(6) 1 calc R U P A 2
C16A C 0.4645(7) 0.7579(16) 0.3825(10) 0.034(3) Uani 0.507(6) 1 d D U P A 1
H16A H 0.455620 0.728761 0.312457 0.051 Uiso 0.507(6) 1 calc R U P A 1
H16B H 0.516601 0.747178 0.397590 0.051 Uiso 0.507(6) 1 calc R U P A 1
H16C H 0.449153 0.870413 0.393881 0.051 Uiso 0.507(6) 1 calc R U P A 1
C16B C 0.4712(7) 0.5614(18) 0.3045(9) 0.033(3) Uani 0.493(6) 1 d D U P A 2
H16D H 0.449046 0.494577 0.251894 0.049 Uiso 0.493(6) 1 calc R U P A 2
H16E H 0.521261 0.525001 0.316762 0.049 Uiso 0.493(6) 1 calc R U P A 2
H16F H 0.471527 0.675451 0.283371 0.049 Uiso 0.493(6) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Mo1 2.2889(6) . ?
Ir1 C7A 2.329(9) . ?
Ir1 C7B 2.248(15) . ?
Ir1 C8A 2.292(9) . ?
Ir1 C8B 2.103(12) . ?
Ir1 C9A 2.218(12) . ?
Ir1 C9B 2.167(14) . ?
Ir1 C10A 2.192(11) . ?
Ir1 C10B 2.323(10) . ?
Ir1 C11A 2.313(15) . ?
Ir1 C11B 2.428(11) . ?
Mo1 N1 1.955(6) . ?
Mo1 N2 1.935(6) . ?
Mo1 N3 1.946(6) . ?
N1 C1 1.448(10) . ?
N1 C2 1.461(9) . ?
N2 C3 1.451(9) . ?
N2 C4 1.463(9) . ?
N3 C5 1.457(9) . ?
N3 C6 1.463(9) . ?
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 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7A C8A 1.423(6) . ?
C7A C11A 1.420(6) . ?
C7A C12A 1.506(7) . ?
C7B C8B 1.424(7) . ?
C7B C11B 1.421(7) . ?
C7B C12B 1.504(7) . ?
C8A C9A 1.424(6) . ?
C8A C13A 1.505(7) . ?
C8B C9B 1.428(7) . ?
C8B C13B 1.504(7) . ?
C9A C10A 1.425(6) . ?
C9A C14A 1.504(7) . ?
C9B C10B 1.426(7) . ?
C9B C14B 1.505(7) . ?
C10A C11A 1.426(6) . ?
C10A C15A 1.505(7) . ?
C10B C11B 1.423(7) . ?
C10B C15B 1.503(7) . ?
C11A C16A 1.502(7) . ?
C11B C16B 1.501(7) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?

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
Mo1 Ir1 C7A 136.5(2) . . ?
Mo1 Ir1 C8A 124.4(2) . . ?
Mo1 Ir1 C10B 142.8(2) . . ?
Mo1 Ir1 C11A 163.1(3) . . ?
Mo1 Ir1 C11B 162.3(2) . . ?
C7B Ir1 Mo1 156.8(3) . . ?
C7B Ir1 C10B 60.2(4) . . ?
C7B Ir1 C11B 35.1(2) . . ?
C8A Ir1 C7A 35.85(18) . . ?
C8A Ir1 C11A 59.7(3) . . ?
C8B Ir1 Mo1 136.8(3) . . ?
C8B Ir1 C7B 38.0(3) . . ?
C8B Ir1 C9B 39.0(3) . . ?
C8B Ir1 C10B 62.5(4) . . ?
C8B Ir1 C11B 60.8(4) . . ?
C9A Ir1 Mo1 133.3(3) . . ?
C9A Ir1 C7A 61.1(3) . . ?
C9A Ir1 C8A 36.8(2) . . ?
C9A Ir1 C11A 61.1(4) . . ?
C9B Ir1 Mo1 130.7(3) . . ?
C9B Ir1 C7B 62.9(4) . . ?
C9B Ir1 C10B 36.8(2) . . ?
C9B Ir1 C11B 60.1(4) . . ?
C10A Ir1 Mo1 159.6(2) . . ?
C10A Ir1 C7A 61.3(3) . . ?
C10A Ir1 C8A 61.6(3) . . ?
C10A Ir1 C9A 37.7(2) . . ?
C10A Ir1 C11A 36.8(2) . . ?
C10B Ir1 C11B 34.78(19) . . ?
C11A Ir1 C7A 35.6(2) . . ?
N1 Mo1 Ir1 111.55(17) . . ?
N2 Mo1 Ir1 107.36(17) . . ?
N2 Mo1 N1 107.7(2) . . ?
N2 Mo1 N3 117.8(3) . . ?
N3 Mo1 Ir1 105.78(18) . . ?
N3 Mo1 N1 106.7(3) . . ?
C1 N1 Mo1 121.4(5) . . ?
C1 N1 C2 112.3(6) . . ?
C2 N1 Mo1 124.3(5) . . ?
C3 N2 Mo1 131.2(5) . . ?
C3 N2 C4 111.0(6) . . ?
C4 N2 Mo1 117.5(4) . . ?
C5 N3 Mo1 118.6(5) . . ?
C5 N3 C6 110.3(6) . . ?
C6 N3 Mo1 130.8(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 . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
N3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8A C7A Ir1 70.7(4) . . ?
C8A C7A C12A 124.8(8) . . ?
C11A C7A Ir1 71.5(7) . . ?
C11A C7A C8A 107.5(6) . . ?
C11A C7A C12A 127.5(8) . . ?
C12A C7A Ir1 126.8(7) . . ?
C8B C7B Ir1 65.5(7) . . ?
C8B C7B C12B 127.1(9) . . ?
C11B C7B Ir1 79.4(8) . . ?
C11B C7B C8B 108.6(7) . . ?
C11B C7B C12B 124.0(9) . . ?
C12B C7B Ir1 125.5(11) . . ?
C7A C8A Ir1 73.5(4) . . ?
C7A C8A C9A 108.6(6) . . ?
C7A C8A C13A 125.3(8) . . ?
C9A C8A Ir1 68.8(5) . . ?
C9A C8A C13A 125.8(8) . . ?
C13A C8A Ir1 128.2(7) . . ?
C7B C8B Ir1 76.5(8) . . ?
C7B C8B C9B 107.7(6) . . ?
C7B C8B C13B 126.9(9) . . ?
C9B C8B Ir1 72.9(7) . . ?
C9B C8B C13B 125.2(9) . . ?
C13B C8B Ir1 120.2(9) . . ?
C8A C9A Ir1 74.4(4) . . ?
C8A C9A C10A 107.5(6) . . ?
C8A C9A C14A 125.6(8) . . ?
C10A C9A Ir1 70.1(6) . . ?
C10A C9A C14A 126.8(8) . . ?
C14A C9A Ir1 123.6(9) . . ?
C8B C9B Ir1 68.1(7) . . ?
C8B C9B C14B 127.1(8) . . ?
C10B C9B Ir1 77.6(7) . . ?
C10B C9B C8B 107.6(6) . . ?
C10B C9B C14B 125.3(8) . . ?
C14B C9B Ir1 122.7(11) . . ?
C9A C10A Ir1 72.2(6) . . ?
C9A C10A C11A 108.0(6) . . ?
C9A C10A C15A 127.5(8) . . ?
C11A C10A Ir1 76.2(8) . . ?
C11A C10A C15A 124.2(8) . . ?
C15A C10A Ir1 122.8(8) . . ?
C9B C10B Ir1 65.6(7) . . ?
C9B C10B C15B 126.6(8) . . ?
C11B C10B Ir1 76.6(6) . . ?
C11B C10B C9B 108.5(7) . . ?
C11B C10B C15B 124.6(8) . . ?
C15B C10B Ir1 127.7(8) . . ?
C7A C11A Ir1 72.8(6) . . ?
C7A C11A C10A 108.2(6) . . ?
C7A C11A C16A 124.6(8) . . ?
C10A C11A Ir1 67.0(7) . . ?
C10A C11A C16A 127.0(8) . . ?
C16A C11A Ir1 122.2(10) . . ?
C7B C11B Ir1 65.5(8) . . ?
C7B C11B C10B 107.4(7) . . ?
C7B C11B C16B 126.6(9) . . ?
C10B C11B Ir1 68.6(6) . . ?
C10B C11B C16B 125.9(8) . . ?
C16B C11B Ir1 128.6(9) . . ?
C7A C12A H12A 109.5 . . ?
C7A C12A H12B 109.5 . . ?
C7A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C7B C12B H12D 109.5 . . ?
C7B C12B H12E 109.5 . . ?
C7B C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C8A C13A H13A 109.5 . . ?
C8A C13A H13B 109.5 . . ?
C8A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C8B C13B H13D 109.5 . . ?
C8B C13B H13E 109.5 . . ?
C8B C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C9A C14A H14A 109.5 . . ?
C9A C14A H14B 109.5 . . ?
C9A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C9B C14B H14D 109.5 . . ?
C9B C14B H14E 109.5 . . ?
C9B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C10A C15A H15A 109.5 . . ?
C10A C15A H15B 109.5 . . ?
C10A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C10B C15B H15D 109.5 . . ?
C10B C15B H15E 109.5 . . ?
C10B C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C11A C16A H16A 109.5 . . ?
C11A C16A H16B 109.5 . . ?
C11A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C11B C16B H16D 109.5 . . ?
C11B C16B H16E 109.5 . . ?
C11B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?

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 C7A C8A C9A 60.1(5) . . . . ?
Ir1 C7A C8A C13A -125.5(9) . . . . ?
Ir1 C7A C11A C10A -57.8(10) . . . . ?
Ir1 C7A C11A C16A 117.7(16) . . . . ?
Ir1 C7B C8B C9B 66.8(10) . . . . ?
Ir1 C7B C8B C13B -117.9(14) . . . . ?
Ir1 C7B C11B C10B -55.7(10) . . . . ?
Ir1 C7B C11B C16B 121.1(14) . . . . ?
Ir1 C8A C9A C10A 62.8(8) . . . . ?
Ir1 C8A C9A C14A -120.5(12) . . . . ?
Ir1 C8B C9B C10B 68.2(10) . . . . ?
Ir1 C8B C9B C14B -115.2(16) . . . . ?
Ir1 C9A C10A C11A 68.4(10) . . . . ?
Ir1 C9A C10A C15A -118.0(13) . . . . ?
Ir1 C9B C10B C11B 65.2(9) . . . . ?
Ir1 C9B C10B C15B -119.9(12) . . . . ?
Ir1 C10A C11A C7A 61.5(10) . . . . ?
Ir1 C10A C11A C16A -113.9(16) . . . . ?
Ir1 C10B C11B C7B 53.9(11) . . . . ?
Ir1 C10B C11B C16B -123.0(13) . . . . ?
C7A C8A C9A Ir1 -63.1(5) . . . . ?
C7A C8A C9A C10A -0.3(9) . . . . ?
C7A C8A C9A C14A 176.4(12) . . . . ?
C7B C8B C9B Ir1 -69.2(11) . . . . ?
C7B C8B C9B C10B -1.0(17) . . . . ?
C7B C8B C9B C14B 175.5(15) . . . . ?
C8A C7A C11A Ir1 61.9(6) . . . . ?
C8A C7A C11A C10A 4.0(14) . . . . ?
C8A C7A C11A C16A 179.5(13) . . . . ?
C8A C9A C10A Ir1 -65.6(6) . . . . ?
C8A C9A C10A C11A 2.8(14) . . . . ?
C8A C9A C10A C15A 176.4(11) . . . . ?
C8B C7B C11B Ir1 59.4(11) . . . . ?
C8B C7B C11B C10B 3.7(18) . . . . ?
C8B C7B C11B C16B -179.5(13) . . . . ?
C8B C9B C10B Ir1 -61.9(10) . . . . ?
C8B C9B C10B C11B 3.3(16) . . . . ?
C8B C9B C10B C15B 178.1(12) . . . . ?
C9A C10A C11A Ir1 -65.7(9) . . . . ?
C9A C10A C11A C7A -4.3(16) . . . . ?
C9A C10A C11A C16A -179.6(14) . . . . ?
C9B C10B C11B Ir1 -58.2(9) . . . . ?
C9B C10B C11B C7B -4.3(16) . . . . ?
C9B C10B C11B C16B 178.8(13) . . . . ?
C11A C7A C8A Ir1 -62.4(9) . . . . ?
C11A C7A C8A C9A -2.3(10) . . . . ?
C11A C7A C8A C13A 172.1(12) . . . . ?
C11B C7B C8B Ir1 -68.4(12) . . . . ?
C11B C7B C8B C9B -1.6(18) . . . . ?
C11B C7B C8B C13B 173.7(13) . . . . ?
C12A C7A C8A Ir1 121.9(9) . . . . ?
C12A C7A C8A C9A -177.9(10) . . . . ?
C12A C7A C8A C13A -3.5(14) . . . . ?
C12A C7A C11A Ir1 -122.7(11) . . . . ?
C12A C7A C11A C10A 179.5(11) . . . . ?
C12A C7A C11A C16A -5(2) . . . . ?
C12B C7B C8B Ir1 117.1(17) . . . . ?
C12B C7B C8B C9B -176.1(15) . . . . ?
C12B C7B C8B C13B -1(3) . . . . ?
C12B C7B C11B Ir1 -125.9(17) . . . . ?
C12B C7B C11B C10B 178.3(14) . . . . ?
C12B C7B C11B C16B -5(3) . . . . ?
C13A C8A C9A Ir1 122.5(9) . . . . ?
C13A C8A C9A C10A -174.7(11) . . . . ?
C13A C8A C9A C14A 2.0(15) . . . . ?
C13B C8B C9B Ir1 115.3(13) . . . . ?
C13B C8B C9B C10B -176.5(13) . . . . ?
C13B C8B C9B C14B 0(2) . . . . ?
C14A C9A C10A Ir1 117.7(13) . . . . ?
C14A C9A C10A C11A -173.8(13) . . . . ?
C14A C9A C10A C15A 0(2) . . . . ?
C14B C9B C10B Ir1 121.5(16) . . . . ?
C14B C9B C10B C11B -173.3(14) . . . . ?
C14B C9B C10B C15B 2(2) . . . . ?
C15A C10A C11A Ir1 120.5(12) . . . . ?
C15A C10A C11A C7A -178.1(11) . . . . ?
C15A C10A C11A C16A 7(2) . . . . ?
C15B C10B C11B Ir1 126.8(12) . . . . ?
C15B C10B C11B C7B -179.3(13) . . . . ?
C15B C10B C11B C16B 4(2) . . . . ?

_olex2_submission_original_sample_id ZD036
_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 4.427
_oxdiff_exptl_absorpt_empirical_full_min 0.627
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zd025_autored
_database_code_depnum_ccdc_archive 'CCDC 2410539'
loop_
_audit_author_name
_audit_author_address
'Erwann Jeanneau'
;universite Claude Bernard Lyon
France
;
_audit_update_record             
;
2024-12-16 deposited with the CCDC.	2025-07-16 downloaded from the CCDC.
;
_audit_creation_date             2023-11-17
_audit_creation_method           
;
Olex2 1.5-ac6-012
(compiled 2023.08.24 svn.re1ec1418 for Rigaku Oxford Diffraction, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H42 Ir2 Mo N2'
_chemical_formula_sum            'C24 H42 Ir2 Mo N2'
_chemical_formula_weight         838.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H42 N2 Mo1 Ir2 '
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3728(2)
_cell_length_b                   11.1282(2)
_cell_length_c                   11.9391(2)
_cell_angle_alpha                86.4790(10)
_cell_angle_beta                 80.4780(10)
_cell_angle_gamma                80.6460(10)
_cell_volume                     1340.23(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    36432
_cell_measurement_temperature    100.1(4)
_cell_measurement_theta_max      30.4000
_cell_measurement_theta_min      2.4360
_shelx_estimated_absorpt_T_max   0.301
_shelx_estimated_absorpt_T_min   0.132
_exptl_absorpt_coefficient_mu    10.378
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_correction_T_min  0.077
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.079
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             792
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 2 0.1143
-1 0 -2 0.0375
2 -1 0 0.1338
-2 1 0 0.1443
2 16 2 0.1246
10 8 -7 0.1120
-2 -16 -2 0.1318
-9 -11 6 0.1384
-9 5 10 0.1543
12 7 11 0.1071
5 9 14 0.1312
0 -2 1 0.1271
-1 -1 2 0.1563

_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.257
_exptl_crystal_size_min          0.152
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
1.0018 0.0000 1.9980 0.0773 -0.1008 -0.0250
-1.0018 -0.0000 -1.9980 -0.0773 0.1008 0.0250
1.9991 -1.0006 -0.0036 0.0578 -0.0701 0.1358
-1.9991 1.0006 0.0036 -0.0578 0.0701 -0.1358
1.8272 15.6315 2.2057 -0.7281 -0.5000 -0.4690
10.2718 8.3389 -7.2925 -0.6776 -0.4690 0.5665
-1.8980 -15.6395 -2.1432 0.7306 0.5017 0.4631
-9.4975 -10.6246 6.0213 0.7516 0.5194 -0.4065
-9.2323 4.5298 9.5318 0.0926 0.0675 -0.9934
11.7267 6.8811 10.8661 0.0796 -0.9967 -0.0171
4.8160 9.1423 14.1250 0.0634 -0.8152 -0.5757
0.0008 -1.9997 0.9997 0.1416 0.0182 0.0226
-0.9976 -0.9993 2.0015 0.1239 0.0147 -0.0994

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36487
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.615
_diffrn_reflns_theta_min         2.440
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.1(4)
_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 0.838
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  20.00   0.50    2.69    --    6.38 -68.00-102.00  106
  2  ω    -16.00  39.00   0.50    2.69    --   -5.37  57.00 -90.00  110
  3  ω    -60.00   6.00   0.50    2.69    --   -5.37 -57.00 120.00  132
  4  ω    -60.00   6.00   0.50    2.69    --   -5.37 -57.00-180.00  132
  5  ω    -60.00   6.00   0.50    2.69    --   -5.37 -57.00  30.00  132
  6  ω    -60.00   6.00   0.50    2.69    --   -5.37 -57.00 -90.00  132
  7  ω    -71.00 -40.00   0.50    2.69    --    6.38 -19.00-150.00   62
  8  ω    -71.00 -40.00   0.50    2.69    --    6.38 -19.00 -60.00   62
  9  ω    -21.00  25.00   0.50    2.69    --    6.38 -77.00  30.00   92
 10  ω    -71.00 -40.00   0.50    2.69    --    6.38 -19.00 120.00   62
 11  ω    -71.00 -40.00   0.50    2.69    --    6.38 -19.00 150.00   62
 12  ω    -71.00 -40.00   0.50    2.69    --    6.38 -19.00-180.00   62
 13  ω    -14.00  73.00   0.50    2.69    --   -5.37  38.00-150.00  174
 14  ω    -21.00  25.00   0.50    2.69    --    6.38 -77.00-150.00   92
 15  ω    -71.00 -40.00   0.50    2.69    --    6.38 -19.00-120.00   62
 16  ω    -21.00  25.00   0.50    2.69    --    6.38 -77.00   0.00   92
 17  ω    -21.00  25.00   0.50    2.69    --    6.38 -77.00  60.00   92
 18  ω    -21.00  25.00   0.50    2.69    --    6.38 -77.00-180.00   92
 19  ω    -21.00  25.00   0.50    2.69    --    6.38 -77.00 120.00   92
 20  ω    -71.00 -40.00   0.50    2.69    --    6.38 -19.00 -30.00   62
 21  ω    -21.00  25.00   0.50    2.69    --    6.38 -77.00 -60.00   92
 22  ω    -71.00 -40.00   0.50    2.69    --    6.38 -19.00  90.00   62
 23  ω    -14.00  73.00   0.50    2.69    --   -5.37  38.00 120.00  174
 24  ω    -14.00  73.00   0.50    2.69    --   -5.37  38.00   0.00  174
 25  ω    -83.00 -40.00   0.50    2.69    --   -5.37 -19.00-150.00   86
 26  ω    -21.00  25.00   0.50    2.69    --    6.38 -77.00  90.00   92
 27  ω    -71.00 -40.00   0.50    2.69    --    6.38 -19.00 -90.00   62
;
_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      0.0028588000
_diffrn_orient_matrix_UB_12      -0.0521735000
_diffrn_orient_matrix_UB_13      0.0372799000
_diffrn_orient_matrix_UB_21      -0.0464981000
_diffrn_orient_matrix_UB_22      -0.0227165000
_diffrn_orient_matrix_UB_23      -0.0271576000
_diffrn_orient_matrix_UB_31      0.0524907000
_diffrn_orient_matrix_UB_32      -0.0306603000
_diffrn_orient_matrix_UB_33      -0.0388085000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6208
_reflns_number_total             6919
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.93a 64-bit (release 17-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac6-012 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-012 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.306
_refine_diff_density_min         -3.973
_refine_diff_density_rms         0.325
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         6919
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1113
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C16(H16A,H16B,H16C), C23(H23A,H23B,
 H23C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C17(H17A,
 H17B,H17C), C21(H21A,H21B,H21C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C7(H7A,H7B,
 H7C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ir2 Ir 0.25143(2) 0.52371(2) 0.82702(2) 0.01141(8) Uani 1 1 d . . . . .
Ir1 Ir 0.28467(2) 0.81600(2) 0.63281(2) 0.01299(8) Uani 1 1 d . . . . .
Mo1 Mo 0.35776(4) 0.70105(4) 0.79435(4) 0.01114(10) Uani 1 1 d . . . . .
N2 N 0.5469(4) 0.6416(4) 0.7719(4) 0.0165(9) Uani 1 1 d . . . . .
N1 N 0.3184(4) 0.8132(4) 0.9188(4) 0.0168(9) Uani 1 1 d . . . . .
C15 C 0.1914(5) 0.4181(5) 0.6965(4) 0.0153(10) Uani 1 1 d . . . . .
C18 C 0.4350(6) 0.2547(5) 0.8787(5) 0.0212(11) Uani 1 1 d . . . . .
H18A H 0.513013 0.294595 0.854127 0.032 Uiso 1 1 calc R U . . .
H18B H 0.453479 0.170781 0.853095 0.032 Uiso 1 1 calc R U . . .
H18C H 0.413493 0.254149 0.961776 0.032 Uiso 1 1 calc R U . . .
C11 C 0.1049(5) 0.3963(5) 0.8026(4) 0.0155(10) Uani 1 1 d . . . . .
C14 C 0.3245(5) 0.3717(4) 0.7137(4) 0.0144(10) Uani 1 1 d . . . . .
C19 C 0.4459(6) 0.3706(5) 0.6257(5) 0.0199(11) Uani 1 1 d . . . . .
H19A H 0.434631 0.442629 0.574636 0.030 Uiso 1 1 calc R U . . .
H19B H 0.459553 0.296813 0.581734 0.030 Uiso 1 1 calc R U . . .
H19C H 0.522945 0.371727 0.663137 0.030 Uiso 1 1 calc R U . . .
C4 C 0.2139(5) 1.0062(5) 0.5777(5) 0.0179(11) Uani 1 1 d . . . . .
C16 C -0.0431(5) 0.4298(5) 0.8196(5) 0.0213(12) Uani 1 1 d . . . . .
H16A H -0.076686 0.440368 0.900602 0.032 Uiso 1 1 calc R U . . .
H16B H -0.081819 0.364763 0.792069 0.032 Uiso 1 1 calc R U . . .
H16C H -0.067234 0.506060 0.777105 0.032 Uiso 1 1 calc R U . . .
C23 C 0.6046(6) 0.5648(5) 0.8600(5) 0.0213(11) Uani 1 1 d . . . . .
H23A H 0.540125 0.567239 0.930130 0.032 Uiso 1 1 calc R U . . .
H23B H 0.684010 0.594781 0.874214 0.032 Uiso 1 1 calc R U . . .
H23C H 0.628529 0.480736 0.834968 0.032 Uiso 1 1 calc R U . . .
C20 C 0.1504(6) 0.4682(5) 0.5881(5) 0.0197(11) Uani 1 1 d . . . . .
H20A H 0.055693 0.500591 0.600957 0.030 Uiso 1 1 calc R U . . .
H20B H 0.167652 0.403553 0.533013 0.030 Uiso 1 1 calc R U . . .
H20C H 0.200700 0.533789 0.558529 0.030 Uiso 1 1 calc R U . . .
C13 C 0.3206(5) 0.3228(5) 0.8285(5) 0.0172(11) Uani 1 1 d . . . . .
C3 C 0.2452(5) 0.9379(5) 0.4777(5) 0.0190(11) Uani 1 1 d . . . . .
C12 C 0.1830(5) 0.3374(4) 0.8823(4) 0.0147(10) Uani 1 1 d . . . . .
C22 C 0.2183(6) 0.8140(5) 1.0199(5) 0.0248(12) Uani 1 1 d . . . . .
H22A H 0.148969 0.884448 1.015175 0.037 Uiso 1 1 calc R U . . .
H22B H 0.259167 0.819030 1.087501 0.037 Uiso 1 1 calc R U . . .
H22C H 0.179343 0.738860 1.025160 0.037 Uiso 1 1 calc R U . . .
C24 C 0.6456(5) 0.6460(6) 0.6709(5) 0.0243(12) Uani 1 1 d . . . . .
H24A H 0.676059 0.563442 0.643268 0.037 Uiso 1 1 calc R U . . .
H24B H 0.720798 0.679779 0.689333 0.037 Uiso 1 1 calc R U . . .
H24C H 0.606714 0.697662 0.611764 0.037 Uiso 1 1 calc R U . . .
C5 C 0.1103(6) 0.9589(5) 0.6516(5) 0.0229(12) Uani 1 1 d . . . . .
C1 C 0.0777(5) 0.8586(5) 0.5958(5) 0.0211(11) Uani 1 1 d . . . . .
C17 C 0.1328(6) 0.2876(5) 0.9972(5) 0.0246(12) Uani 1 1 d . . . . .
H17A H 0.198747 0.287491 1.047279 0.037 Uiso 1 1 calc R U . . .
H17B H 0.116566 0.204135 0.991031 0.037 Uiso 1 1 calc R U . . .
H17C H 0.050114 0.338564 1.028789 0.037 Uiso 1 1 calc R U . . .
C21 C 0.3778(6) 0.9240(5) 0.9092(5) 0.0236(12) Uani 1 1 d . . . . .
H21A H 0.448619 0.919837 0.843461 0.035 Uiso 1 1 calc R U . . .
H21B H 0.414454 0.932208 0.978362 0.035 Uiso 1 1 calc R U . . .
H21C H 0.310146 0.994618 0.899146 0.035 Uiso 1 1 calc R U . . .
C8 C 0.3418(6) 0.9621(6) 0.3718(5) 0.0312(14) Uani 1 1 d . . . . .
H8A H 0.417565 0.992247 0.393594 0.047 Uiso 1 1 calc R U . . .
H8B H 0.297652 1.023399 0.322488 0.047 Uiso 1 1 calc R U . . .
H8C H 0.372739 0.886447 0.331037 0.047 Uiso 1 1 calc R U . . .
C9 C 0.2735(7) 1.1152(5) 0.5977(6) 0.0322(15) Uani 1 1 d . . . . .
H9A H 0.261351 1.128112 0.679517 0.048 Uiso 1 1 calc R U . . .
H9B H 0.230026 1.187203 0.559469 0.048 Uiso 1 1 calc R U . . .
H9C H 0.368254 1.101640 0.567338 0.048 Uiso 1 1 calc R U . . .
C7 C 0.1544(8) 0.7589(6) 0.4005(6) 0.0377(17) Uani 1 1 d . . . . .
H7A H 0.239769 0.744659 0.350221 0.057 Uiso 1 1 calc R U . . .
H7B H 0.084977 0.793230 0.355920 0.057 Uiso 1 1 calc R U . . .
H7C H 0.134125 0.681609 0.437490 0.057 Uiso 1 1 calc R U . . .
C2 C 0.1609(6) 0.8464(5) 0.4891(5) 0.0215(11) Uani 1 1 d . . . . .
C6 C -0.0329(6) 0.7883(6) 0.6396(7) 0.0373(17) Uani 1 1 d . . . . .
H6A H -0.013768 0.707809 0.606135 0.056 Uiso 1 1 calc R U . . .
H6B H -0.115751 0.832428 0.618800 0.056 Uiso 1 1 calc R U . . .
H6C H -0.041469 0.778519 0.722515 0.056 Uiso 1 1 calc R U . . .
C10 C 0.0436(8) 1.0041(7) 0.7660(5) 0.0389(17) Uani 1 1 d . . . . .
H10A H 0.027343 0.934474 0.817759 0.058 Uiso 1 1 calc R U . . .
H10B H -0.040724 1.055689 0.758274 0.058 Uiso 1 1 calc R U . . .
H10C H 0.100752 1.051597 0.796489 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ir2 Mo1 2.3946(4) . ?
Ir2 C15 2.232(5) . ?
Ir2 C11 2.303(5) . ?
Ir2 C14 2.189(5) . ?
Ir2 C13 2.234(5) . ?
Ir2 C12 2.322(5) . ?
Ir1 Mo1 2.4076(5) . ?
Ir1 C4 2.221(5) . ?
Ir1 C3 2.280(5) . ?
Ir1 C5 2.197(5) . ?
Ir1 C1 2.233(6) . ?
Ir1 C2 2.285(6) . ?
Mo1 N2 1.945(4) . ?
Mo1 N1 1.948(4) . ?
N2 C23 1.459(7) . ?
N2 C24 1.451(7) . ?
N1 C22 1.456(7) . ?
N1 C21 1.455(7) . ?
C15 C11 1.458(7) . ?
C15 C14 1.437(7) . ?
C15 C20 1.477(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C13 1.492(8) . ?
C11 C16 1.502(7) . ?
C11 C12 1.413(7) . ?
C14 C19 1.500(7) . ?
C14 C13 1.440(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C4 C3 1.419(8) . ?
C4 C5 1.422(8) . ?
C4 C9 1.496(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C13 C12 1.453(7) . ?
C3 C8 1.517(8) . ?
C3 C2 1.432(8) . ?
C12 C17 1.491(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C5 C1 1.447(9) . ?
C5 C10 1.501(8) . ?
C1 C2 1.416(8) . ?
C1 C6 1.498(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C2 1.497(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

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
C15 Ir2 Mo1 126.96(13) . . ?
C15 Ir2 C11 37.47(18) . . ?
C15 Ir2 C13 63.0(2) . . ?
C15 Ir2 C12 61.64(18) . . ?
C11 Ir2 Mo1 156.55(13) . . ?
C11 Ir2 C12 35.56(18) . . ?
C14 Ir2 Mo1 117.93(13) . . ?
C14 Ir2 C15 37.92(19) . . ?
C14 Ir2 C11 62.39(18) . . ?
C14 Ir2 C13 38.0(2) . . ?
C14 Ir2 C12 62.30(18) . . ?
C13 Ir2 Mo1 135.04(13) . . ?
C13 Ir2 C11 61.43(19) . . ?
C13 Ir2 C12 37.12(18) . . ?
C12 Ir2 Mo1 167.81(13) . . ?
C4 Ir1 Mo1 140.60(14) . . ?
C4 Ir1 C3 36.7(2) . . ?
C4 Ir1 C1 62.6(2) . . ?
C4 Ir1 C2 61.59(19) . . ?
C3 Ir1 Mo1 170.99(14) . . ?
C3 Ir1 C2 36.6(2) . . ?
C5 Ir1 Mo1 121.70(15) . . ?
C5 Ir1 C4 37.6(2) . . ?
C5 Ir1 C3 62.0(2) . . ?
C5 Ir1 C1 38.1(2) . . ?
C5 Ir1 C2 62.1(2) . . ?
C1 Ir1 Mo1 126.94(14) . . ?
C1 Ir1 C3 61.47(19) . . ?
C1 Ir1 C2 36.5(2) . . ?
C2 Ir1 Mo1 151.97(14) . . ?
Ir2 Mo1 Ir1 108.813(18) . . ?
N2 Mo1 Ir2 105.98(13) . . ?
N2 Mo1 Ir1 113.41(13) . . ?
N2 Mo1 N1 107.88(19) . . ?
N1 Mo1 Ir2 115.04(12) . . ?
N1 Mo1 Ir1 105.92(14) . . ?
C23 N2 Mo1 119.7(3) . . ?
C24 N2 Mo1 130.1(4) . . ?
C24 N2 C23 109.6(4) . . ?
C22 N1 Mo1 128.7(4) . . ?
C21 N1 Mo1 120.1(4) . . ?
C21 N1 C22 110.5(4) . . ?
C11 C15 Ir2 73.9(3) . . ?
C11 C15 C20 126.9(5) . . ?
C14 C15 Ir2 69.4(3) . . ?
C14 C15 C11 107.1(5) . . ?
C14 C15 C20 125.8(5) . . ?
C20 C15 Ir2 125.9(4) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
C15 C11 Ir2 68.6(3) . . ?
C15 C11 C16 123.9(5) . . ?
C16 C11 Ir2 125.5(4) . . ?
C12 C11 Ir2 73.0(3) . . ?
C12 C11 C15 108.8(4) . . ?
C12 C11 C16 127.2(5) . . ?
C15 C14 Ir2 72.7(3) . . ?
C15 C14 C19 125.6(5) . . ?
C15 C14 C13 108.3(4) . . ?
C19 C14 Ir2 122.1(3) . . ?
C13 C14 Ir2 72.7(3) . . ?
C13 C14 C19 126.0(5) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C3 C4 Ir1 73.9(3) . . ?
C3 C4 C5 108.5(5) . . ?
C3 C4 C9 125.4(5) . . ?
C5 C4 Ir1 70.3(3) . . ?
C5 C4 C9 126.0(5) . . ?
C9 C4 Ir1 125.1(4) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
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 . . ?
C18 C13 Ir2 127.4(4) . . ?
C14 C13 Ir2 69.3(3) . . ?
C14 C13 C18 126.1(5) . . ?
C14 C13 C12 107.8(5) . . ?
C12 C13 Ir2 74.7(3) . . ?
C12 C13 C18 125.7(5) . . ?
C4 C3 Ir1 69.4(3) . . ?
C4 C3 C8 126.9(5) . . ?
C4 C3 C2 108.1(5) . . ?
C8 C3 Ir1 128.3(4) . . ?
C2 C3 Ir1 71.9(3) . . ?
C2 C3 C8 124.8(5) . . ?
C11 C12 Ir2 71.4(3) . . ?
C11 C12 C13 108.0(5) . . ?
C11 C12 C17 126.2(5) . . ?
C13 C12 Ir2 68.1(3) . . ?
C13 C12 C17 125.6(5) . . ?
C17 C12 Ir2 130.4(4) . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C4 C5 Ir1 72.1(3) . . ?
C4 C5 C1 107.5(5) . . ?
C4 C5 C10 127.3(6) . . ?
C1 C5 Ir1 72.3(3) . . ?
C1 C5 C10 125.2(6) . . ?
C10 C5 Ir1 121.8(4) . . ?
C5 C1 Ir1 69.6(3) . . ?
C5 C1 C6 125.5(6) . . ?
C2 C1 Ir1 73.7(3) . . ?
C2 C1 C5 107.8(5) . . ?
C2 C1 C6 126.5(6) . . ?
C6 C1 Ir1 126.3(4) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C21 H21A 109.5 . . ?
N1 C21 H21B 109.5 . . ?
N1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
C3 C2 Ir1 71.5(3) . . ?
C3 C2 C7 126.1(6) . . ?
C1 C2 Ir1 69.7(3) . . ?
C1 C2 C3 108.1(5) . . ?
C1 C2 C7 125.6(6) . . ?
C7 C2 Ir1 127.8(4) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
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 . . ?

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
Ir2 C15 C11 C16 119.2(5) . . . . ?
Ir2 C15 C11 C12 -62.3(4) . . . . ?
Ir2 C15 C14 C19 -117.5(5) . . . . ?
Ir2 C15 C14 C13 64.5(3) . . . . ?
Ir2 C11 C12 C13 -58.5(3) . . . . ?
Ir2 C11 C12 C17 127.0(5) . . . . ?
Ir2 C14 C13 C18 -121.9(5) . . . . ?
Ir2 C14 C13 C12 65.4(4) . . . . ?
Ir2 C13 C12 C11 60.6(4) . . . . ?
Ir2 C13 C12 C17 -124.9(5) . . . . ?
Ir1 C4 C3 C8 -123.0(6) . . . . ?
Ir1 C4 C3 C2 61.9(4) . . . . ?
Ir1 C4 C5 C1 -64.1(4) . . . . ?
Ir1 C4 C5 C10 116.7(6) . . . . ?
Ir1 C3 C2 C1 60.4(4) . . . . ?
Ir1 C3 C2 C7 -123.8(6) . . . . ?
Ir1 C5 C1 C2 -64.3(4) . . . . ?
Ir1 C5 C1 C6 120.7(6) . . . . ?
Ir1 C1 C2 C3 -61.5(4) . . . . ?
Ir1 C1 C2 C7 122.6(6) . . . . ?
C15 C11 C12 Ir2 59.5(3) . . . . ?
C15 C11 C12 C13 1.0(6) . . . . ?
C15 C11 C12 C17 -173.4(5) . . . . ?
C15 C14 C13 Ir2 -64.4(3) . . . . ?
C15 C14 C13 C18 173.7(5) . . . . ?
C15 C14 C13 C12 1.0(6) . . . . ?
C18 C13 C12 Ir2 125.4(5) . . . . ?
C18 C13 C12 C11 -173.9(5) . . . . ?
C18 C13 C12 C17 0.5(8) . . . . ?
C11 C15 C14 Ir2 -64.8(3) . . . . ?
C11 C15 C14 C19 177.7(5) . . . . ?
C11 C15 C14 C13 -0.4(6) . . . . ?
C14 C15 C11 Ir2 61.9(3) . . . . ?
C14 C15 C11 C16 -179.0(5) . . . . ?
C14 C15 C11 C12 -0.4(6) . . . . ?
C14 C13 C12 Ir2 -61.8(3) . . . . ?
C14 C13 C12 C11 -1.2(6) . . . . ?
C14 C13 C12 C17 173.3(5) . . . . ?
C19 C14 C13 Ir2 117.5(5) . . . . ?
C19 C14 C13 C18 -4.4(8) . . . . ?
C19 C14 C13 C12 -177.1(5) . . . . ?
C4 C3 C2 Ir1 -60.3(4) . . . . ?
C4 C3 C2 C1 0.2(6) . . . . ?
C4 C3 C2 C7 176.0(6) . . . . ?
C4 C5 C1 Ir1 64.0(4) . . . . ?
C4 C5 C1 C2 -0.3(6) . . . . ?
C4 C5 C1 C6 -175.3(5) . . . . ?
C16 C11 C12 Ir2 -122.0(5) . . . . ?
C16 C11 C12 C13 179.5(5) . . . . ?
C16 C11 C12 C17 5.1(9) . . . . ?
C20 C15 C11 Ir2 -123.1(5) . . . . ?
C20 C15 C11 C16 -3.9(8) . . . . ?
C20 C15 C11 C12 174.6(5) . . . . ?
C20 C15 C14 Ir2 120.1(5) . . . . ?
C20 C15 C14 C19 2.6(8) . . . . ?
C20 C15 C14 C13 -175.4(5) . . . . ?
C3 C4 C5 Ir1 64.5(4) . . . . ?
C3 C4 C5 C1 0.4(6) . . . . ?
C3 C4 C5 C10 -178.8(6) . . . . ?
C5 C4 C3 Ir1 -62.2(4) . . . . ?
C5 C4 C3 C8 174.8(5) . . . . ?
C5 C4 C3 C2 -0.3(6) . . . . ?
C5 C1 C2 Ir1 61.6(4) . . . . ?
C5 C1 C2 C3 0.1(6) . . . . ?
C5 C1 C2 C7 -175.8(5) . . . . ?
C8 C3 C2 Ir1 124.5(5) . . . . ?
C8 C3 C2 C1 -175.1(5) . . . . ?
C8 C3 C2 C7 0.7(9) . . . . ?
C9 C4 C3 Ir1 121.9(6) . . . . ?
C9 C4 C3 C8 -1.1(9) . . . . ?
C9 C4 C3 C2 -176.2(5) . . . . ?
C9 C4 C5 Ir1 -119.6(6) . . . . ?
C9 C4 C5 C1 176.2(5) . . . . ?
C9 C4 C5 C10 -2.9(10) . . . . ?
C6 C1 C2 Ir1 -123.4(6) . . . . ?
C6 C1 C2 C3 175.0(5) . . . . ?
C6 C1 C2 C7 -0.8(9) . . . . ?
C10 C5 C1 Ir1 -116.8(6) . . . . ?
C10 C5 C1 C2 178.9(5) . . . . ?
C10 C5 C1 C6 3.9(9) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id ZD025
_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 4.608
_oxdiff_exptl_absorpt_empirical_full_min 0.432
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zd222_autored
_database_code_depnum_ccdc_archive 'CCDC 2410542'
loop_
_audit_author_name
_audit_author_address
'Erwann Jeanneau'
;universite Claude Bernard Lyon
France
;
_audit_update_record             
;
2024-12-16 deposited with the CCDC.	2025-07-16 downloaded from the CCDC.
;
_audit_creation_date             2024-10-04
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H33 Ir Mo N3 O'
_chemical_formula_sum            'C19 H33 Ir Mo N3 O'
_chemical_formula_weight         607.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C110 H100 N10 O10 I0 Ta1 Mo1 Ir1 '
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'
Mo Mo -1.6832 0.6857 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.4733(2)
_cell_length_b                   14.1270(3)
_cell_length_c                   15.9700(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.700(2)
_cell_angle_gamma                90
_cell_volume                     2285.52(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24702
_cell_measurement_temperature    100.02(16)
_cell_measurement_theta_max      30.4650
_cell_measurement_theta_min      2.4670
_shelx_estimated_absorpt_T_max   0.498
_shelx_estimated_absorpt_T_min   0.140
_exptl_absorpt_coefficient_mu    6.376
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.124a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 18 -3 0.1171
6 -17 4 0.1100
3 4 -22 0.2435
8 -14 -14 0.2368
-7 8 20 0.1855
-12 -10 -1 0.0214
12 11 1 0.0965
10 -15 -3 0.1561
4 19 3 0.1418
-14 -5 7 0.0686
12 12 -5 0.1119
7 18 -3 0.1182

_exptl_crystal_size_max          0.508
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.127
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
-6.0269 17.5035 -3.0441 0.1984 -0.1928 0.9610
5.8855 -17.4408 3.6552 -0.2175 0.2108 -0.9530
2.9048 3.5858 -22.1107 0.7257 -0.6868 0.0408
7.8260 -13.5693 -14.0103 0.3681 -0.3437 -0.8639
-6.7530 7.6347 20.0798 -0.5960 0.5608 0.5747
-12.1004 -10.1770 -0.9908 0.6866 0.7254 -0.0492
11.5493 11.2788 1.2072 -0.6830 -0.7212 0.1157
10.0884 -14.5221 -3.0182 -0.1657 -0.1806 -0.9695
3.5614 18.9124 2.9512 -0.4835 -0.5070 0.7136
-14.3127 -4.8042 6.7544 0.4128 0.8712 0.2658
11.5058 12.4546 -5.4719 -0.4240 -0.8910 0.1623
6.9519 17.5587 -3.3553 -0.3638 -0.7610 0.5371

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49581
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.474
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(16)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  38.00   0.50    2.00    --   -2.19  57.00 -60.00   90
  2  ω     -7.00  38.00   0.50    2.00    --   -2.19  57.00  30.00   90
  3  ω     -1.00  71.00   0.50    2.00    --   -2.19  39.00 140.00  144
  4  ω    -74.00 -40.00   0.50    2.00    --   -2.19 -19.00 120.00   68
  5  ω    -75.00  -3.00   0.50    2.00    --   -2.19 -39.00 -13.00  144
  6  ω    -74.00 -40.00   0.50    2.00    --   -2.19 -19.00  90.00   68
  7  ω    -74.00 -40.00   0.50    2.00    --   -2.19 -19.00 -60.00   68
  8  ω    -74.00 -40.00   0.50    2.00    --   -2.19 -19.00 150.00   68
  9  ω    -74.00 -40.00   0.50    2.00    --   -2.19 -19.00 -90.00   68
 10  ω    -74.00 -40.00   0.50    2.00    --   -2.19 -19.00-120.00   68
 11  ω    -74.00 -40.00   0.50    2.00    --   -2.19 -19.00-150.00   68
 12  ω    -70.00 -40.00   0.50    2.00    --    2.66 -19.00-180.00   60
 13  ω    -70.00 -40.00   0.50    2.00    --    2.66 -19.00-120.00   60
 14  ω     -1.00  63.00   0.50    2.00    --    2.66  19.00 -90.00  128
;
_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      -0.0442410000
_diffrn_orient_matrix_UB_12      -0.0109268000
_diffrn_orient_matrix_UB_13      -0.0404053000
_diffrn_orient_matrix_UB_21      -0.0431613000
_diffrn_orient_matrix_UB_22      -0.0220831000
_diffrn_orient_matrix_UB_23      0.0218106000
_diffrn_orient_matrix_UB_31      -0.0328198000
_diffrn_orient_matrix_UB_32      0.0437652000
_diffrn_orient_matrix_UB_33      0.0009424000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5164
_reflns_number_total             6080
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.124a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.125a 64-bit (release 04-06-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.124a (Rigaku OD, 2024)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         3.224
_refine_diff_density_min         -1.926
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         6080
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.038
_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)+(0.0474P)²+7.1396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0880
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.27018(2) 0.55946(2) 0.29408(2) 0.01791(6) Uani 1 1 d . . . . .
Mo1 Mo 0.52820(3) 0.55475(2) 0.35002(2) 0.01457(8) Uani 1 1 d . . . . .
O1 O 0.7119(3) 0.7600(2) 0.23534(19) 0.0215(6) Uani 1 1 d . . . . .
N1 N 0.6805(4) 0.7274(2) 0.3684(2) 0.0188(7) Uani 1 1 d . . . . .
N2 N 0.6154(3) 0.6175(2) 0.2605(2) 0.0164(7) Uani 1 1 d . . . . .
N3 N 0.6049(4) 0.4496(2) 0.3879(2) 0.0198(7) Uani 1 1 d . . . . .
C1 C 0.5765(4) 0.6394(3) 0.4678(3) 0.0206(8) Uani 1 1 d . . . . .
H1A H 0.520733 0.695778 0.468839 0.025 Uiso 1 1 calc R U . . .
H1B H 0.599337 0.604201 0.523263 0.025 Uiso 1 1 calc R U . . .
C2 C 0.6781(4) 0.6493(3) 0.4241(3) 0.0194(8) Uani 1 1 d . . . . .
H2 H 0.765266 0.620128 0.452727 0.023 Uiso 1 1 calc R U . . .
C3 C 0.7602(5) 0.8085(3) 0.4050(3) 0.0270(10) Uani 1 1 d . . . . .
H3A H 0.739152 0.827223 0.459112 0.041 Uiso 1 1 calc R U . . .
H3B H 0.741285 0.861293 0.363908 0.041 Uiso 1 1 calc R U . . .
H3C H 0.853880 0.791865 0.416829 0.041 Uiso 1 1 calc R U . . .
C4 C 0.6733(4) 0.7040(3) 0.2825(3) 0.0165(8) Uani 1 1 d . . . . .
C5 C 0.6097(4) 0.5832(3) 0.1707(3) 0.0193(8) Uani 1 1 d . . . . .
C6 C 0.5200(6) 0.6474(4) 0.1030(3) 0.0359(12) Uani 1 1 d . . . . .
H6A H 0.434184 0.654023 0.116392 0.054 Uiso 1 1 calc R U . . .
H6B H 0.507550 0.619170 0.045383 0.054 Uiso 1 1 calc R U . . .
H6C H 0.561056 0.709809 0.103897 0.054 Uiso 1 1 calc R U . . .
C7 C 0.7486(5) 0.5779(3) 0.1560(3) 0.0252(9) Uani 1 1 d . . . . .
H7A H 0.786712 0.641605 0.159819 0.038 Uiso 1 1 calc R U . . .
H7B H 0.743499 0.551392 0.098572 0.038 Uiso 1 1 calc R U . . .
H7C H 0.804434 0.537353 0.200328 0.038 Uiso 1 1 calc R U . . .
C8 C 0.5508(5) 0.4836(3) 0.1586(3) 0.0273(10) Uani 1 1 d . . . . .
H8A H 0.601286 0.442021 0.204227 0.041 Uiso 1 1 calc R U . . .
H8B H 0.554688 0.459033 0.101913 0.041 Uiso 1 1 calc R U . . .
H8C H 0.458667 0.485947 0.161859 0.041 Uiso 1 1 calc R U . . .
C9 C 0.6598(5) 0.3581(3) 0.4132(3) 0.0233(9) Uani 1 1 d . . . . .
H9A H 0.732017 0.345848 0.385874 0.035 Uiso 1 1 calc R U . . .
H9B H 0.591284 0.309755 0.394900 0.035 Uiso 1 1 calc R U . . .
H9C H 0.693767 0.355986 0.476321 0.035 Uiso 1 1 calc R U . . .
C10 C 0.1004(5) 0.4922(4) 0.2030(3) 0.0285(10) Uani 1 1 d . . . . .
C11 C 0.0897(4) 0.4739(4) 0.2882(3) 0.0277(10) Uani 1 1 d . . . . .
C12 C 0.0771(4) 0.5639(3) 0.3278(3) 0.0262(10) Uani 1 1 d . . . . .
C13 C 0.0810(4) 0.6373(3) 0.2678(3) 0.0242(9) Uani 1 1 d . . . . .
C14 C 0.0964(4) 0.5933(4) 0.1894(3) 0.0252(9) Uani 1 1 d . . . . .
C15 C 0.1068(6) 0.4186(4) 0.1359(4) 0.0427(14) Uani 1 1 d . . . . .
H15A H 0.161417 0.442190 0.098873 0.064 Uiso 1 1 calc R U . . .
H15B H 0.017517 0.405481 0.100518 0.064 Uiso 1 1 calc R U . . .
H15C H 0.145603 0.360383 0.164829 0.064 Uiso 1 1 calc R U . . .
C16 C 0.0783(6) 0.3784(4) 0.3270(4) 0.0429(14) Uani 1 1 d . . . . .
H16A H 0.117631 0.330334 0.297007 0.064 Uiso 1 1 calc R U . . .
H16B H -0.015059 0.363439 0.320744 0.064 Uiso 1 1 calc R U . . .
H16C H 0.124770 0.379055 0.388548 0.064 Uiso 1 1 calc R U . . .
C17 C 0.0498(6) 0.5748(5) 0.4151(3) 0.0425(14) Uani 1 1 d . . . . .
H17A H 0.109281 0.533658 0.456875 0.064 Uiso 1 1 calc R U . . .
H17B H -0.041944 0.557045 0.411424 0.064 Uiso 1 1 calc R U . . .
H17C H 0.064119 0.640813 0.433994 0.064 Uiso 1 1 calc R U . . .
C18 C 0.0620(5) 0.7409(4) 0.2811(4) 0.0354(11) Uani 1 1 d . . . . .
H18A H 0.101765 0.757433 0.341729 0.053 Uiso 1 1 calc R U . . .
H18B H -0.032561 0.755477 0.266665 0.053 Uiso 1 1 calc R U . . .
H18C H 0.104440 0.777648 0.243588 0.053 Uiso 1 1 calc R U . . .
C19 C 0.0949(5) 0.6425(4) 0.1055(3) 0.0358(12) Uani 1 1 d . . . . .
H19A H 0.133298 0.705848 0.117759 0.054 Uiso 1 1 calc R U . . .
H19B H 0.003721 0.647959 0.070441 0.054 Uiso 1 1 calc R U . . .
H19C H 0.146753 0.605780 0.073811 0.054 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Mo1 2.6230(4) . ?
Ir1 C10 2.206(5) . ?
Ir1 C11 2.225(4) . ?
Ir1 C12 2.222(4) . ?
Ir1 C13 2.211(4) . ?
Ir1 C14 2.189(4) . ?
Mo1 N2 2.080(3) . ?
Mo1 N3 1.724(4) . ?
Mo1 C1 2.178(4) . ?
Mo1 C2 2.169(4) . ?
O1 C4 1.230(5) . ?
N1 C2 1.422(5) . ?
N1 C3 1.451(5) . ?
N1 C4 1.394(5) . ?
N2 C4 1.370(5) . ?
N2 C5 1.500(5) . ?
N3 C9 1.431(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.420(6) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 C6 1.536(6) . ?
C5 C7 1.534(6) . ?
C5 C8 1.528(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.418(7) . ?
C10 C14 1.443(7) . ?
C10 C15 1.506(7) . ?
C11 C12 1.440(7) . ?
C11 C16 1.503(7) . ?
C12 C13 1.419(6) . ?
C12 C17 1.501(7) . ?
C13 C14 1.444(6) . ?
C13 C18 1.500(7) . ?
C14 C19 1.505(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

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
C10 Ir1 Mo1 143.33(13) . . ?
C10 Ir1 C11 37.31(18) . . ?
C10 Ir1 C12 62.68(18) . . ?
C10 Ir1 C13 63.60(18) . . ?
C11 Ir1 Mo1 142.31(13) . . ?
C12 Ir1 Mo1 147.21(12) . . ?
C12 Ir1 C11 37.79(19) . . ?
C13 Ir1 Mo1 150.86(13) . . ?
C13 Ir1 C11 63.33(19) . . ?
C13 Ir1 C12 37.34(16) . . ?
C14 Ir1 Mo1 148.29(12) . . ?
C14 Ir1 C10 38.33(19) . . ?
C14 Ir1 C11 63.49(18) . . ?
C14 Ir1 C12 63.09(17) . . ?
C14 Ir1 C13 38.30(17) . . ?
N2 Mo1 Ir1 110.45(10) . . ?
N2 Mo1 C1 108.28(14) . . ?
N2 Mo1 C2 74.29(14) . . ?
N3 Mo1 Ir1 119.30(12) . . ?
N3 Mo1 N2 111.19(16) . . ?
N3 Mo1 C1 100.66(17) . . ?
N3 Mo1 C2 97.53(17) . . ?
C1 Mo1 Ir1 105.87(12) . . ?
C2 Mo1 Ir1 135.29(11) . . ?
C2 Mo1 C1 38.14(15) . . ?
C2 N1 C3 117.4(4) . . ?
C4 N1 C2 115.2(3) . . ?
C4 N1 C3 117.8(3) . . ?
C4 N2 Mo1 116.5(3) . . ?
C4 N2 C5 116.2(3) . . ?
C5 N2 Mo1 126.9(3) . . ?
C9 N3 Mo1 174.8(3) . . ?
Mo1 C1 H1A 116.6 . . ?
Mo1 C1 H1B 116.6 . . ?
H1A C1 H1B 113.6 . . ?
C2 C1 Mo1 70.6(2) . . ?
C2 C1 H1A 116.6 . . ?
C2 C1 H1B 116.6 . . ?
Mo1 C2 H2 116.5 . . ?
N1 C2 Mo1 105.2(3) . . ?
N1 C2 H2 116.5 . . ?
C1 C2 Mo1 71.3(2) . . ?
C1 C2 N1 121.2(4) . . ?
C1 C2 H2 116.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O1 C4 N1 120.4(4) . . ?
O1 C4 N2 127.5(4) . . ?
N2 C4 N1 112.0(3) . . ?
N2 C5 C6 110.6(3) . . ?
N2 C5 C7 110.6(3) . . ?
N2 C5 C8 109.6(3) . . ?
C7 C5 C6 110.8(4) . . ?
C8 C5 C6 107.4(4) . . ?
C8 C5 C7 107.7(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 Ir1 72.1(3) . . ?
C11 C10 C14 108.6(4) . . ?
C11 C10 C15 125.8(5) . . ?
C14 C10 Ir1 70.2(3) . . ?
C14 C10 C15 125.5(5) . . ?
C15 C10 Ir1 126.3(4) . . ?
C10 C11 Ir1 70.6(3) . . ?
C10 C11 C12 107.4(4) . . ?
C10 C11 C16 126.4(5) . . ?
C12 C11 Ir1 71.0(2) . . ?
C12 C11 C16 125.9(5) . . ?
C16 C11 Ir1 128.8(3) . . ?
C11 C12 Ir1 71.2(3) . . ?
C11 C12 C17 124.0(4) . . ?
C13 C12 Ir1 70.9(2) . . ?
C13 C12 C11 109.1(4) . . ?
C13 C12 C17 126.6(5) . . ?
C17 C12 Ir1 128.9(3) . . ?
C12 C13 Ir1 71.7(3) . . ?
C12 C13 C14 107.4(4) . . ?
C12 C13 C18 126.2(4) . . ?
C14 C13 Ir1 70.0(2) . . ?
C14 C13 C18 126.2(4) . . ?
C18 C13 Ir1 127.1(3) . . ?
C10 C14 Ir1 71.5(2) . . ?
C10 C14 C13 107.5(4) . . ?
C10 C14 C19 125.7(5) . . ?
C13 C14 Ir1 71.7(2) . . ?
C13 C14 C19 126.5(5) . . ?
C19 C14 Ir1 126.8(3) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

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 C10 C11 C12 61.8(3) . . . . ?
Ir1 C10 C11 C16 -124.4(5) . . . . ?
Ir1 C10 C14 C13 -63.0(3) . . . . ?
Ir1 C10 C14 C19 122.5(5) . . . . ?
Ir1 C11 C12 C13 61.1(3) . . . . ?
Ir1 C11 C12 C17 -124.8(5) . . . . ?
Ir1 C12 C13 C14 61.3(3) . . . . ?
Ir1 C12 C13 C18 -123.0(5) . . . . ?
Ir1 C13 C14 C10 62.9(3) . . . . ?
Ir1 C13 C14 C19 -122.7(5) . . . . ?
Mo1 N2 C4 O1 -167.8(3) . . . . ?
Mo1 N2 C4 N1 9.4(4) . . . . ?
Mo1 N2 C5 C6 107.7(4) . . . . ?
Mo1 N2 C5 C7 -129.1(3) . . . . ?
Mo1 N2 C5 C8 -10.5(5) . . . . ?
Mo1 C1 C2 N1 96.8(4) . . . . ?
C2 N1 C4 O1 -158.9(4) . . . . ?
C2 N1 C4 N2 23.6(5) . . . . ?
C3 N1 C2 Mo1 172.1(3) . . . . ?
C3 N1 C2 C1 95.0(5) . . . . ?
C3 N1 C4 O1 -13.4(6) . . . . ?
C3 N1 C4 N2 169.1(4) . . . . ?
C4 N1 C2 Mo1 -42.3(4) . . . . ?
C4 N1 C2 C1 -119.3(4) . . . . ?
C4 N2 C5 C6 -65.4(5) . . . . ?
C4 N2 C5 C7 57.8(5) . . . . ?
C4 N2 C5 C8 176.4(4) . . . . ?
C5 N2 C4 O1 6.0(6) . . . . ?
C5 N2 C4 N1 -176.7(3) . . . . ?
C10 C11 C12 Ir1 -61.6(3) . . . . ?
C10 C11 C12 C13 -0.5(5) . . . . ?
C10 C11 C12 C17 173.6(4) . . . . ?
C11 C10 C14 Ir1 62.2(3) . . . . ?
C11 C10 C14 C13 -0.8(5) . . . . ?
C11 C10 C14 C19 -175.3(4) . . . . ?
C11 C12 C13 Ir1 -61.3(3) . . . . ?
C11 C12 C13 C14 -0.1(5) . . . . ?
C11 C12 C13 C18 175.6(4) . . . . ?
C12 C13 C14 Ir1 -62.4(3) . . . . ?
C12 C13 C14 C10 0.6(5) . . . . ?
C12 C13 C14 C19 175.0(4) . . . . ?
C14 C10 C11 Ir1 -61.0(3) . . . . ?
C14 C10 C11 C12 0.8(5) . . . . ?
C14 C10 C11 C16 174.5(4) . . . . ?
C15 C10 C11 Ir1 122.3(5) . . . . ?
C15 C10 C11 C12 -175.9(5) . . . . ?
C15 C10 C11 C16 -2.2(8) . . . . ?
C15 C10 C14 Ir1 -121.1(5) . . . . ?
C15 C10 C14 C13 175.9(5) . . . . ?
C15 C10 C14 C19 1.4(8) . . . . ?
C16 C11 C12 Ir1 124.6(5) . . . . ?
C16 C11 C12 C13 -174.2(4) . . . . ?
C16 C11 C12 C17 -0.2(7) . . . . ?
C17 C12 C13 Ir1 124.8(5) . . . . ?
C17 C12 C13 C14 -173.9(5) . . . . ?
C17 C12 C13 C18 1.8(8) . . . . ?
C18 C13 C14 Ir1 121.9(5) . . . . ?
C18 C13 C14 C10 -175.1(4) . . . . ?
C18 C13 C14 C19 -0.7(8) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id ZD222
_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 4.603
_oxdiff_exptl_absorpt_empirical_full_min 0.574
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ov_zd234_auto
_database_code_depnum_ccdc_archive 'CCDC 2410541'
loop_
_audit_author_name
_audit_author_address
'Erwann Jeanneau'
;universite Claude Bernard Lyon
France
;
_audit_update_record             
;
2024-12-16 deposited with the CCDC.	2025-07-16 downloaded from the CCDC.
;
_audit_creation_date             2024-09-03
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H42 Ir Mo N4 O'
_chemical_formula_sum            'C21 H42 Ir Mo N4 O'
_chemical_formula_weight         654.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Mo Ir '
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'
Mo Mo -1.6832 0.6857 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5680(2)
_cell_length_b                   14.3581(2)
_cell_length_c                   17.6451(2)
_cell_angle_alpha                100.1480(10)
_cell_angle_beta                 101.6170(10)
_cell_angle_gamma                98.0710(10)
_cell_volume                     2538.22(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    71454
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      30.7220
_cell_measurement_theta_min      2.5530
_shelx_estimated_absorpt_T_max   0.366
_shelx_estimated_absorpt_T_min   0.186
_exptl_absorpt_coefficient_mu    5.749
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.125a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.219
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            112854
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.731
_diffrn_reflns_theta_min         2.411
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  70.00   0.50    1.73    --   -2.17  45.00 164.00  146
  2  ω    -75.00  -1.00   0.50    1.73    --   -2.17 -45.00  14.00  148
  3  ω    -59.00   2.00   0.50    1.73    --   -2.17 -57.00-120.00  122
  4  ω    -59.00   2.00   0.50    1.73    --   -2.17 -57.00  60.00  122
  5  ω    -59.00   2.00   0.50    1.73    --   -2.17 -57.00 -30.00  122
  6  ω    -59.00   2.00   0.50    1.73    --   -2.17 -57.00 150.00  122
  7  ω    -70.00 -40.00   0.50    1.73    --    2.64 -19.00 -30.00   60
  8  ω    -70.00 -40.00   0.50    1.73    --    2.64 -19.00  60.00   60
  9  ω    -70.00 -40.00   0.50    1.73    --    2.64 -19.00 -90.00   60
 10  ω     -3.00  70.00   0.50    1.73    --   -2.17  19.00 -90.00  146
 11  ω     -3.00  70.00   0.50    1.73    --   -2.17  19.00 120.00  146
 12  ω     -3.00  70.00   0.50    1.73    --   -2.17  19.00  30.00  146
 13  ω     -3.00  70.00   0.50    1.73    --   -2.17  19.00 -30.00  146
 14  ω     -3.00  70.00   0.50    1.73    --   -2.17  19.00-180.00  146
 15  ω     -3.00  70.00   0.50    1.73    --   -2.17  19.00  90.00  146
 16  ω    -70.00 -40.00   0.50    1.73    --    2.64 -19.00  90.00   60
 17  ω     -3.00  70.00   0.50    1.73    --   -2.17  19.00 -60.00  146
 18  ω     -3.00  28.00   0.50    1.73    --   -2.17  19.00   0.00   62
 19  ω     -3.00  70.00   0.50    1.73    --   -2.17  19.00-120.00  146
;
_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      -0.0549863000
_diffrn_orient_matrix_UB_12      -0.0347906000
_diffrn_orient_matrix_UB_13      -0.0003623000
_diffrn_orient_matrix_UB_21      0.0239368000
_diffrn_orient_matrix_UB_22      -0.0354715000
_diffrn_orient_matrix_UB_23      -0.0237828000
_diffrn_orient_matrix_UB_31      0.0355013000
_diffrn_orient_matrix_UB_32      -0.0116909000
_diffrn_orient_matrix_UB_33      0.0345943000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12780
_reflns_number_total             13733
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.125a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.125a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.125a (Rigaku OD, 2024)'
_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)'
_refine_diff_density_max         1.769
_refine_diff_density_min         -1.801
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     800
_refine_ls_number_reflns         13733
_refine_ls_number_restraints     2607
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0265
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0262P)²+9.3522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0635
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N5B-C23B = N5B-C22B
 1.4 with sigma of 0.01
 C22B-C23B
 2.42 with sigma of 0.01
 C24B-C22B
 2.44 with sigma of 0.01
 Ir2A-Mo2A \\sim Ir2B-Mo2B
 with sigma of 0.02
 Mo2A-N7A \\sim Mo2B-N7B
 with sigma of 0.02
 Mo2A-N8A \\sim Mo2B-N8B
 with sigma of 0.02
 Mo2A-N5A \\sim Mo2B-N5B
 with sigma of 0.02
 Mo2A-N6A \\sim Mo2B-N6B
 with sigma of 0.02
 N7A-C30A \\sim N7B-C30B
 with sigma of 0.02
 N7A-C29A \\sim N7B-C29B
 with sigma of 0.02
 N8A-C31A \\sim N8B-C31B
 with sigma of 0.02
 N8A-C32A \\sim N8B-C32B
 with sigma of 0.02
 C33A-C38A \\sim C37B-C42B
 with sigma of 0.02
 N5A-C24A \\sim N5B-C24B
 with sigma of 0.02
 N5A-C22A \\sim N5B-C22B
 with sigma of 0.02
 N5A-C23A \\sim N5B-C23B
 with sigma of 0.02
 N6A-C25A \\sim N6B-C25B
 with sigma of 0.02
 N6A-C24A \\sim N6B-C24B
 with sigma of 0.02
 C36A-C41A \\sim C35B-C40B
 with sigma of 0.02
 C35A-C40A \\sim C34B-C39B
 with sigma of 0.02
 C34A-C39A \\sim C33B-C38B
 with sigma of 0.02
 C42A-C37A \\sim C41B-C36B
 with sigma of 0.02
 C25A-C27A \\sim C25B-C27B
 with sigma of 0.02
 C25A-C28A \\sim C25B-C26B
 with sigma of 0.02
 C25A-C26A \\sim C25B-C28B
 with sigma of 0.02
 O2A-C24A \\sim O2B-C24B
 with sigma of 0.02
 Ir2A-N7A \\sim Ir2B-N7B
 with sigma of 0.04
 Ir2A-N8A \\sim Ir2B-N8B
 with sigma of 0.04
 Ir2A-C33A \\sim Ir2B-C37B
 with sigma of 0.04
 Ir2A-N5A \\sim Ir2B-N5B
 with sigma of 0.04
 Ir2A-N6A \\sim Ir2B-N6B
 with sigma of 0.04
 Ir2A-C36A \\sim Ir2B-C35B
 with sigma of 0.04
 Ir2A-C35A \\sim Ir2B-C34B
 with sigma of 0.04
 Ir2A-C34A \\sim Ir2B-C33B
 with sigma of 0.04
 Ir2A-C42A \\sim Ir2B-C41B
 with sigma of 0.04
 Ir2A-C38A \\sim Ir2B-C42B
 with sigma of 0.04
 Ir2A-C40A \\sim Ir2B-C39B
 with sigma of 0.04
 Ir2A-C37A \\sim Ir2B-C36B
 with sigma of 0.04
 Ir2A-C39A \\sim Ir2B-C38B
 with sigma of 0.04
 Ir2A-C41A \\sim Ir2B-C40B
 with sigma of 0.04
 Mo2A-C33A \\sim Mo2B-C37B
 with sigma of 0.04
 Mo2A-C36A \\sim Mo2B-C35B
 with sigma of 0.04
 Mo2A-C35A \\sim Mo2B-C34B
 with sigma of 0.04
 Mo2A-C34A \\sim Mo2B-C33B
 with sigma of 0.04
 Mo2A-C30A \\sim Mo2B-C30B
 with sigma of 0.04
 Mo2A-C25A \\sim Mo2B-C25B
 with sigma of 0.04
 Mo2A-C37A \\sim Mo2B-C36B
 with sigma of 0.04
 Mo2A-C29A \\sim Mo2B-C29B
 with sigma of 0.04
 Mo2A-C31A \\sim Mo2B-C31B
 with sigma of 0.04
 Mo2A-C24A \\sim Mo2B-C24B
 with sigma of 0.04
 Mo2A-C32A \\sim Mo2B-C32B
 with sigma of 0.04
 Mo2A-C22A \\sim Mo2B-C22B
 with sigma of 0.04
 Mo2A-C23A \\sim Mo2B-C23B
 with sigma of 0.04
 N7A-N8A \\sim N7B-N8B
 with sigma of 0.04
 N7A-N5A \\sim N7B-N5B
 with sigma of 0.04
 N7A-N6A \\sim N7B-N6B
 with sigma of 0.04
 N8A-N5A \\sim N8B-N5B
 with sigma of 0.04
 N8A-N6A \\sim N8B-N6B
 with sigma of 0.04
 C33A-C36A \\sim C37B-C35B
 with sigma of 0.04
 C33A-C35A \\sim C37B-C34B
 with sigma of 0.04
 C33A-C34A \\sim C37B-C33B
 with sigma of 0.04
 C33A-C42A \\sim C37B-C41B
 with sigma of 0.04
 C33A-C37A \\sim C37B-C36B
 with sigma of 0.04
 C33A-C39A \\sim C37B-C38B
 with sigma of 0.04
 N5A-N6A \\sim N5B-N6B
 with sigma of 0.04
 N5A-O2A \\sim N5B-O2B
 with sigma of 0.04
 N6A-C27A \\sim N6B-C27B
 with sigma of 0.04
 N6A-O2A \\sim N6B-O2B
 with sigma of 0.04
 N6A-C28A \\sim N6B-C26B
 with sigma of 0.04
 N6A-C26A \\sim N6B-C28B
 with sigma of 0.04
 C36A-C35A \\sim C35B-C34B
 with sigma of 0.04
 C36A-C34A \\sim C35B-C33B
 with sigma of 0.04
 C36A-C42A \\sim C35B-C41B
 with sigma of 0.04
 C36A-C40A \\sim C35B-C39B
 with sigma of 0.04
 C36A-C37A \\sim C35B-C36B
 with sigma of 0.04
 C35A-C34A \\sim C34B-C33B
 with sigma of 0.04
 C35A-C37A \\sim C34B-C36B
 with sigma of 0.04
 C35A-C39A \\sim C34B-C38B
 with sigma of 0.04
 C35A-C41A \\sim C34B-C40B
 with sigma of 0.04
 C34A-C38A \\sim C33B-C42B
 with sigma of 0.04
 C34A-C40A \\sim C33B-C39B
 with sigma of 0.04
 C34A-C37A \\sim C33B-C36B
 with sigma of 0.04
 C38A-C37A \\sim C42B-C36B
 with sigma of 0.04
 C30A-C29A \\sim C30B-C29B
 with sigma of 0.04
 C25A-C24A \\sim C25B-C24B
 with sigma of 0.04
 C37A-C41A \\sim C36B-C40B
 with sigma of 0.04
 C31A-C32A \\sim C31B-C32B
 with sigma of 0.04
 C27A-C28A \\sim C27B-C26B
 with sigma of 0.04
 C27A-C26A \\sim C27B-C28B
 with sigma of 0.04
 C24A-C22A \\sim C24B-C22B
 with sigma of 0.04
 C24A-C23A \\sim C24B-C23B
 with sigma of 0.04
 C22A-C23A \\sim C22B-C23B
 with sigma of 0.04
 C28A-C26A \\sim C26B-C28B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Ir2A \\sim Mo2A \\sim O2A \\sim N5A \\sim N6A \\sim N7A \\sim N8A \\sim C22A
\\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A \\sim C28A \\sim C29A
\\sim C30A \\sim C31A \\sim C32A \\sim C33A \\sim C34A \\sim C35A \\sim C36A
\\sim C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A \\sim C42A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Ir2A \\sim Mo2A \\sim O2A \\sim N5A \\sim N6A \\sim N7A \\sim N8A \\sim C22A
\\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A \\sim C28A \\sim C29A
\\sim C30A \\sim C31A \\sim C32A \\sim C33A \\sim C34A \\sim C35A \\sim C36A
\\sim C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A \\sim C42A \\sim Ir2B
\\sim Mo2B \\sim O2B \\sim N5B \\sim N6B \\sim N7B \\sim N8B \\sim C22B \\sim
C23B \\sim C24B \\sim C25B \\sim C26B \\sim C27B \\sim C28B \\sim C29B \\sim
C30B \\sim C31B \\sim C32B \\sim C33B \\sim C34B \\sim C35B \\sim C36B \\sim
C37B \\sim C38B \\sim C39B \\sim C40B \\sim C41B \\sim C42B: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Ir2A \\sim Mo2A \\sim O2A \\sim N5A \\sim N6A \\sim N7A \\sim N8A \\sim C22A
\\sim H22A \\sim H22B \\sim H22C \\sim C23A \\sim H23A \\sim H23B \\sim H23C
\\sim C24A \\sim C25A \\sim C26A \\sim H26A \\sim H26B \\sim H26C \\sim C27A
\\sim H27A \\sim H27B \\sim H27C \\sim C28A \\sim H28A \\sim H28B \\sim H28C
\\sim C29A \\sim H29A \\sim H29B \\sim H29C \\sim C30A \\sim H30A \\sim H30B
\\sim H30C \\sim C31A \\sim H31A \\sim H31B \\sim H31C \\sim C32A \\sim H32A
\\sim H32B \\sim H32C \\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim C37A
\\sim C38A \\sim H38A \\sim H38B \\sim H38C \\sim C39A \\sim H39A \\sim H39B
\\sim H39C \\sim C40A \\sim H40A \\sim H40B \\sim H40C \\sim C41A \\sim H41A
\\sim H41B \\sim H41C \\sim C42A \\sim H42A \\sim H42B \\sim H42C \\sim Ir2B
\\sim Mo2B \\sim O2B \\sim N5B \\sim N6B \\sim N7B \\sim N8B \\sim C22B \\sim
C23B \\sim C24B \\sim C25B \\sim C26B \\sim H26D \\sim H26E \\sim H26F \\sim
C27B \\sim H27D \\sim H27E \\sim H27F \\sim C28B \\sim H28D \\sim H28E \\sim
H28F \\sim C29B \\sim H29D \\sim H29E \\sim H29F \\sim C30B \\sim H30D \\sim
H30E \\sim H30F \\sim C31B \\sim H31D \\sim H31E \\sim H31F \\sim C32B \\sim
H32D \\sim H32E \\sim H32F \\sim C33B \\sim C34B \\sim C35B \\sim C36B \\sim
C37B \\sim C38B \\sim H38D \\sim H38E \\sim H38F \\sim C39B \\sim H39D \\sim
H39E \\sim H39F \\sim C40B \\sim H40D \\sim H40E \\sim H40F \\sim C41B \\sim
H41D \\sim H41E \\sim H41F \\sim C42B \\sim H42D \\sim H42E \\sim H42F: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 Ir2A, Mo2A, O2A, N5A, N6A, N7A, N8A, C22A, C23A, C24A, C25A, C26A, C27A, C28A,
  C29A, C30A, C31A, C32A, C33A, C34A, C35A, C36A, C37A, C38A, C39A, C40A, C41A,
 C42A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Ir2B, Mo2B, O2B, N5B, N6B, N7B, N8B, C22B, C23B, C24B, C25B, C26B, C27B, C28B,
  C29B, C30B, C31B, C32B, C33B, C34B, C35B, C36B, C37B, C38B, C39B, C40B, C41B,
 C42B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Ir2B)=Sof(Mo2B)=Sof(O2B)=Sof(N5B)=Sof(N6B)=Sof(N7B)=Sof(N8B)=Sof(C22B)=
 Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C23B)=Sof(H23D)=Sof(H23E)=Sof(H23F)=
 Sof(C24B)=Sof(C25B)=Sof(C26B)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27B)=
 Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C28B)=Sof(H28D)=Sof(H28E)=Sof(H28F)=
 Sof(C29B)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30B)=Sof(H30D)=Sof(H30E)=
 Sof(H30F)=Sof(C31B)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C32B)=Sof(H32D)=
 Sof(H32E)=Sof(H32F)=Sof(C33B)=Sof(C34B)=Sof(C35B)=Sof(C36B)=Sof(C37B)=
 Sof(C38B)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C39B)=Sof(H39D)=Sof(H39E)=
 Sof(H39F)=Sof(C40B)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C41B)=Sof(H41D)=
 Sof(H41E)=Sof(H41F)=Sof(C42B)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(1)
 Sof(Ir2A)=Sof(Mo2A)=Sof(O2A)=Sof(N5A)=Sof(N6A)=Sof(N7A)=Sof(N8A)=Sof(C22A)=
 Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 Sof(C24A)=Sof(C25A)=Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27A)=
 Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(H28C)=
 Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30A)=Sof(H30A)=Sof(H30B)=
 Sof(H30C)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32A)=Sof(H32A)=
 Sof(H32B)=Sof(H32C)=Sof(C33A)=Sof(C34A)=Sof(C35A)=Sof(C36A)=Sof(C37A)=
 Sof(C38A)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39A)=Sof(H39A)=Sof(H39B)=
 Sof(H39C)=Sof(C40A)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C41A)=Sof(H41A)=
 Sof(H41B)=Sof(H41C)=Sof(C42A)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(1)
6.a Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,
 H11C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,
 H20B,H20C), C21(H21A,H21B,H21C), C22A(H22A,H22B,H22C), C23A(H23A,H23B,H23C),
 C26A(H26A,H26B,H26C), C27A(H27A,H27B,H27C), C28A(H28A,H28B,H28C), C29A(H29A,
 H29B,H29C), C30A(H30A,H30B,H30C), C31A(H31A,H31B,H31C), C32A(H32A,H32B,H32C),
 C38A(H38A,H38B,H38C), C39A(H39A,H39B,H39C), C40A(H40A,H40B,H40C), C41A(H41A,
 H41B,H41C), C42A(H42A,H42B,H42C), C22B(H22D,H22E,H22F), C23B(H23D,H23E,H23F),
 C26B(H26D,H26E,H26F), C27B(H27D,H27E,H27F), C28B(H28D,H28E,H28F), C29B(H29D,
 H29E,H29F), C30B(H30D,H30E,H30F), C31B(H31D,H31E,H31F), C32B(H32D,H32E,H32F),
 C38B(H38D,H38E,H38F), C39B(H39D,H39E,H39F), C40B(H40D,H40E,H40F), C41B(H41D,
 H41E,H41F), C42B(H42D,H42E,H42F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.32243(2) 0.22140(2) 0.50684(2) 0.01117(3) Uani 1 1 d . . . . .
Mo1 Mo 0.45609(2) 0.19335(2) 0.61562(2) 0.00992(5) Uani 1 1 d . . . . .
O1 O 0.3073(3) 0.36588(18) 0.75234(16) 0.0247(5) Uani 1 1 d . . . . .
N1 N 0.3600(3) 0.21429(19) 0.71157(15) 0.0145(5) Uani 1 1 d . . . . .
N2 N 0.4874(3) 0.34460(19) 0.69539(16) 0.0172(5) Uani 1 1 d . . . . .
N3 N 0.6395(3) 0.23033(19) 0.60656(16) 0.0161(5) Uani 1 1 d . . . . .
N4 N 0.4269(2) 0.05300(18) 0.59258(15) 0.0125(5) Uani 1 1 d . . . . .
C1 C 0.4781(4) 0.4327(2) 0.6644(2) 0.0278(8) Uani 1 1 d . . . . .
H1A H 0.551678 0.447086 0.639725 0.042 Uiso 1 1 calc R U . . .
H1B H 0.481360 0.486522 0.707967 0.042 Uiso 1 1 calc R U . . .
H1C H 0.395040 0.423301 0.624990 0.042 Uiso 1 1 calc R U . . .
C2 C 0.6067(4) 0.3618(3) 0.7601(2) 0.0282(8) Uani 1 1 d . . . . .
H2A H 0.610565 0.304169 0.782513 0.042 Uiso 1 1 calc R U . . .
H2B H 0.603851 0.416306 0.801464 0.042 Uiso 1 1 calc R U . . .
H2C H 0.684763 0.376259 0.739237 0.042 Uiso 1 1 calc R U . . .
C3 C 0.3721(3) 0.3105(2) 0.72487(18) 0.0169(6) Uani 1 1 d . . . . .
C4 C 0.2546(3) 0.1600(2) 0.74061(18) 0.0166(6) Uani 1 1 d . . . . .
C5 C 0.1199(3) 0.1745(3) 0.6997(2) 0.0279(8) Uani 1 1 d . . . . .
H5A H 0.113024 0.242404 0.714042 0.042 Uiso 1 1 calc R U . . .
H5B H 0.051801 0.134833 0.716546 0.042 Uiso 1 1 calc R U . . .
H5C H 0.107984 0.155530 0.642243 0.042 Uiso 1 1 calc R U . . .
C6 C 0.2803(4) 0.1936(3) 0.83078(19) 0.0227(7) Uani 1 1 d . . . . .
H6A H 0.368438 0.185009 0.855404 0.034 Uiso 1 1 calc R U . . .
H6B H 0.214859 0.155408 0.850677 0.034 Uiso 1 1 calc R U . . .
H6C H 0.273811 0.261712 0.843810 0.034 Uiso 1 1 calc R U . . .
C7 C 0.2611(4) 0.0535(2) 0.7236(2) 0.0244(7) Uani 1 1 d . . . . .
H7A H 0.250046 0.030424 0.666545 0.037 Uiso 1 1 calc R U . . .
H7B H 0.190831 0.017600 0.741491 0.037 Uiso 1 1 calc R U . . .
H7C H 0.346449 0.043662 0.751719 0.037 Uiso 1 1 calc R U . . .
C8 C 0.3440(3) -0.0181(2) 0.52565(19) 0.0167(6) Uani 1 1 d . . . . .
H8A H 0.293579 0.014494 0.488957 0.025 Uiso 1 1 calc R U . . .
H8B H 0.283472 -0.061798 0.544538 0.025 Uiso 1 1 calc R U . . .
H8C H 0.399025 -0.055004 0.498331 0.025 Uiso 1 1 calc R U . . .
C9 C 0.5044(3) 0.0039(2) 0.6461(2) 0.0197(6) Uani 1 1 d . . . . .
H9A H 0.568877 -0.023594 0.620563 0.030 Uiso 1 1 calc R U . . .
H9B H 0.445902 -0.047638 0.658471 0.030 Uiso 1 1 calc R U . . .
H9C H 0.550137 0.050139 0.695055 0.030 Uiso 1 1 calc R U . . .
C10 C 0.7456(3) 0.2007(3) 0.6574(2) 0.0231(7) Uani 1 1 d . . . . .
H10A H 0.710355 0.166941 0.694485 0.035 Uiso 1 1 calc R U . . .
H10B H 0.810701 0.257526 0.687110 0.035 Uiso 1 1 calc R U . . .
H10C H 0.787441 0.157542 0.624977 0.035 Uiso 1 1 calc R U . . .
C11 C 0.6913(3) 0.2871(3) 0.5554(2) 0.0231(7) Uani 1 1 d . . . . .
H11A H 0.736113 0.248148 0.521772 0.035 Uiso 1 1 calc R U . . .
H11B H 0.753678 0.343932 0.587839 0.035 Uiso 1 1 calc R U . . .
H11C H 0.618908 0.307614 0.522021 0.035 Uiso 1 1 calc R U . . .
C12 C 0.2378(3) 0.3324(2) 0.4432(2) 0.0208(7) Uani 1 1 d . . . . .
C13 C 0.2529(3) 0.2564(3) 0.3841(2) 0.0209(7) Uani 1 1 d . . . . .
C14 C 0.1730(3) 0.1701(2) 0.38909(19) 0.0190(6) Uani 1 1 d . . . . .
C15 C 0.1073(3) 0.1930(2) 0.45105(19) 0.0177(6) Uani 1 1 d . . . . .
C16 C 0.1470(3) 0.2932(2) 0.4851(2) 0.0195(6) Uani 1 1 d . . . . .
C17 C 0.2956(5) 0.4376(3) 0.4555(3) 0.0389(10) Uani 1 1 d . . . . .
H17A H 0.299216 0.469896 0.509873 0.058 Uiso 1 1 calc R U . . .
H17B H 0.240581 0.467041 0.418333 0.058 Uiso 1 1 calc R U . . .
H17C H 0.384533 0.444167 0.446335 0.058 Uiso 1 1 calc R U . . .
C18 C 0.3379(4) 0.2657(4) 0.3267(3) 0.0377(10) Uani 1 1 d . . . . .
H18A H 0.406623 0.323065 0.347765 0.057 Uiso 1 1 calc R U . . .
H18B H 0.284268 0.271446 0.276145 0.057 Uiso 1 1 calc R U . . .
H18C H 0.378518 0.208514 0.318623 0.057 Uiso 1 1 calc R U . . .
C19 C 0.1527(4) 0.0739(3) 0.3351(2) 0.0321(9) Uani 1 1 d . . . . .
H19A H 0.227511 0.070210 0.310458 0.048 Uiso 1 1 calc R U . . .
H19B H 0.071884 0.065145 0.293947 0.048 Uiso 1 1 calc R U . . .
H19C H 0.145228 0.023367 0.365572 0.048 Uiso 1 1 calc R U . . .
C20 C 0.0007(4) 0.1245(3) 0.4678(3) 0.0345(9) Uani 1 1 d . . . . .
H20A H 0.026748 0.061460 0.466533 0.052 Uiso 1 1 calc R U . . .
H20B H -0.080754 0.117958 0.427620 0.052 Uiso 1 1 calc R U . . .
H20C H -0.013628 0.149219 0.520246 0.052 Uiso 1 1 calc R U . . .
C21 C 0.0896(4) 0.3489(3) 0.5460(3) 0.0344(9) Uani 1 1 d . . . . .
H21A H 0.049741 0.304938 0.574857 0.052 Uiso 1 1 calc R U . . .
H21B H 0.022442 0.380685 0.519706 0.052 Uiso 1 1 calc R U . . .
H21C H 0.159323 0.397573 0.583253 0.052 Uiso 1 1 calc R U . . .
Ir2A Ir 0.86091(5) 0.24407(3) 0.04396(2) 0.01216(7) Uani 0.8251(17) 1 d D U P A
1
Mo2A Mo 0.82393(7) 0.37862(3) 0.11823(3) 0.01436(10) Uani 0.8251(17) 1 d D U P
A 1
O2A O 0.5068(4) 0.3150(3) 0.1997(2) 0.0471(8) Uani 0.8251(17) 1 d D U P A 1
N5A N 0.5993(4) 0.3544(3) 0.0942(3) 0.0236(4) Uani 0.8251(17) 1 d D U P A 1
N6A N 0.7332(4) 0.3344(3) 0.2072(2) 0.0229(4) Uani 0.8251(17) 1 d D U P A 1
N7A N 0.9954(4) 0.4327(3) 0.1903(2) 0.0210(4) Uani 0.8251(17) 1 d D U P A 1
N8A N 0.8161(4) 0.4727(3) 0.0498(2) 0.0196(4) Uani 0.8251(17) 1 d D U P A 1
C22A C 0.5168(5) 0.2762(4) 0.0315(3) 0.0283(7) Uani 0.8251(17) 1 d D U P A 1
H22A H 0.522371 0.290217 -0.020256 0.042 Uiso 0.8251(17) 1 calc R U P A 1
H22B H 0.425450 0.270367 0.036411 0.042 Uiso 0.8251(17) 1 calc R U P A 1
H22C H 0.547397 0.215709 0.036336 0.042 Uiso 0.8251(17) 1 calc R U P A 1
C23A C 0.5405(5) 0.4411(3) 0.0936(3) 0.0301(6) Uani 0.8251(17) 1 d D U P A 1
H23A H 0.594082 0.493669 0.136082 0.045 Uiso 0.8251(17) 1 calc R U P A 1
H23B H 0.451421 0.427916 0.101995 0.045 Uiso 0.8251(17) 1 calc R U P A 1
H23C H 0.536914 0.459677 0.042505 0.045 Uiso 0.8251(17) 1 calc R U P A 1
C24A C 0.6057(4) 0.3302(3) 0.1751(3) 0.0258(4) Uani 0.8251(17) 1 d D U P A 1
C25A C 0.7684(5) 0.3005(3) 0.2821(3) 0.0243(4) Uani 0.8251(17) 1 d D U P A 1
C26A C 0.6943(5) 0.2028(4) 0.2765(3) 0.0328(7) Uani 0.8251(17) 1 d D U P A 1
H26A H 0.603623 0.197218 0.246732 0.049 Uiso 0.8251(17) 1 calc R U P A 1
H26B H 0.694146 0.192030 0.329760 0.049 Uiso 0.8251(17) 1 calc R U P A 1
H26C H 0.736087 0.154629 0.249119 0.049 Uiso 0.8251(17) 1 calc R U P A 1
C27A C 0.7329(5) 0.3717(3) 0.3488(3) 0.0266(7) Uani 0.8251(17) 1 d D U P A 1
H27A H 0.777990 0.437110 0.351682 0.040 Uiso 0.8251(17) 1 calc R U P A 1
H27B H 0.760810 0.353183 0.399643 0.040 Uiso 0.8251(17) 1 calc R U P A 1
H27C H 0.637760 0.369406 0.337093 0.040 Uiso 0.8251(17) 1 calc R U P A 1
C28A C 0.9151(5) 0.3005(3) 0.3016(3) 0.0283(5) Uani 0.8251(17) 1 d D U P A 1
H28A H 0.940339 0.268457 0.254591 0.042 Uiso 0.8251(17) 1 calc R U P A 1
H28B H 0.936451 0.265990 0.344423 0.042 Uiso 0.8251(17) 1 calc R U P A 1
H28C H 0.963200 0.366934 0.318477 0.042 Uiso 0.8251(17) 1 calc R U P A 1
C29A C 1.0035(5) 0.5232(3) 0.2448(3) 0.0274(6) Uani 0.8251(17) 1 d D U P A 1
H29A H 1.055605 0.521560 0.297104 0.041 Uiso 0.8251(17) 1 calc R U P A 1
H29B H 0.914905 0.532559 0.249006 0.041 Uiso 0.8251(17) 1 calc R U P A 1
H29C H 1.045551 0.576352 0.225195 0.041 Uiso 0.8251(17) 1 calc R U P A 1
C30A C 1.1177(5) 0.4041(3) 0.1965(3) 0.0233(6) Uani 0.8251(17) 1 d D U P A 1
H30A H 1.176696 0.449167 0.177892 0.035 Uiso 0.8251(17) 1 calc R U P A 1
H30B H 1.106482 0.339309 0.164078 0.035 Uiso 0.8251(17) 1 calc R U P A 1
H30C H 1.155404 0.403650 0.251905 0.035 Uiso 0.8251(17) 1 calc R U P A 1
C31A C 0.8154(5) 0.5724(3) 0.0804(3) 0.0246(6) Uani 0.8251(17) 1 d D U P A 1
H31A H 0.810825 0.581288 0.136052 0.037 Uiso 0.8251(17) 1 calc R U P A 1
H31B H 0.738969 0.591660 0.049804 0.037 Uiso 0.8251(17) 1 calc R U P A 1
H31C H 0.896015 0.612080 0.076113 0.037 Uiso 0.8251(17) 1 calc R U P A 1
C32A C 0.8063(5) 0.4595(3) -0.0363(3) 0.0276(6) Uani 0.8251(17) 1 d D U P A 1
H32A H 0.889780 0.488608 -0.045684 0.041 Uiso 0.8251(17) 1 calc R U P A 1
H32B H 0.735817 0.490471 -0.059980 0.041 Uiso 0.8251(17) 1 calc R U P A 1
H32C H 0.786746 0.390596 -0.060328 0.041 Uiso 0.8251(17) 1 calc R U P A 1
C33A C 0.8910(6) 0.1400(5) -0.0644(4) 0.0178(4) Uani 0.8251(17) 1 d D U P A 1
C34A C 0.9899(5) 0.1387(3) 0.0040(3) 0.0179(4) Uani 0.8251(17) 1 d D U P A 1
C35A C 0.9246(6) 0.1046(5) 0.0600(4) 0.0178(4) Uani 0.8251(17) 1 d D U P A 1
C36A C 0.7854(6) 0.0852(3) 0.0269(3) 0.0179(4) Uani 0.8251(17) 1 d D U P A 1
C37A C 0.7652(5) 0.1083(3) -0.0501(3) 0.0180(4) Uani 0.8251(17) 1 d D U P A 1
C38A C 0.9132(6) 0.1696(4) -0.1390(3) 0.0188(7) Uani 0.8251(17) 1 d D U P A 1
H38A H 0.845318 0.205486 -0.158129 0.028 Uiso 0.8251(17) 1 calc R U P A 1
H38B H 0.908648 0.112155 -0.179476 0.028 Uiso 0.8251(17) 1 calc R U P A 1
H38C H 0.999941 0.210500 -0.128072 0.028 Uiso 0.8251(17) 1 calc R U P A 1
C39A C 1.1353(4) 0.1660(3) 0.0147(3) 0.0203(6) Uani 0.8251(17) 1 d D U P A 1
H39A H 1.154246 0.217897 -0.013067 0.031 Uiso 0.8251(17) 1 calc R U P A 1
H39B H 1.170077 0.110023 -0.007113 0.031 Uiso 0.8251(17) 1 calc R U P A 1
H39C H 1.176800 0.188036 0.071180 0.031 Uiso 0.8251(17) 1 calc R U P A 1
C40A C 0.9923(6) 0.0840(3) 0.1367(3) 0.0199(7) Uani 0.8251(17) 1 d D U P A 1
H40A H 1.072687 0.132108 0.159885 0.030 Uiso 0.8251(17) 1 calc R U P A 1
H40B H 1.014910 0.019761 0.127233 0.030 Uiso 0.8251(17) 1 calc R U P A 1
H40C H 0.933765 0.086826 0.173333 0.030 Uiso 0.8251(17) 1 calc R U P A 1
C41A C 0.6814(5) 0.0393(3) 0.0621(3) 0.0192(7) Uani 0.8251(17) 1 d D U P A 1
H41A H 0.715379 0.047312 0.119270 0.029 Uiso 0.8251(17) 1 calc R U P A 1
H41B H 0.656580 -0.029465 0.037705 0.029 Uiso 0.8251(17) 1 calc R U P A 1
H41C H 0.604129 0.069930 0.052468 0.029 Uiso 0.8251(17) 1 calc R U P A 1
C42A C 0.6356(4) 0.0915(3) -0.1093(3) 0.0215(6) Uani 0.8251(17) 1 d D U P A 1
H42A H 0.564550 0.094755 -0.081332 0.032 Uiso 0.8251(17) 1 calc R U P A 1
H42B H 0.621215 0.027907 -0.144118 0.032 Uiso 0.8251(17) 1 calc R U P A 1
H42C H 0.636541 0.141069 -0.141093 0.032 Uiso 0.8251(17) 1 calc R U P A 1
Ir2B Ir 0.8190(2) 0.23424(13) 0.03412(11) 0.0121(3) Uani 0.1749(17) 1 d D U P A
2
Mo2B Mo 0.7767(3) 0.3662(2) 0.11038(16) 0.0183(3) Uani 0.1749(17) 1 d D U P A 2
O2B O 0.9915(14) 0.4213(11) 0.3319(7) 0.0264(10) Uani 0.1749(17) 1 d D U P A 2
N5B N 0.8204(13) 0.3278(9) 0.2314(7) 0.0247(5) Uani 0.1749(17) 1 d D U P A 2
N6B N 0.9630(12) 0.4371(12) 0.1975(8) 0.0212(4) Uani 0.1749(17) 1 d D U P A 2
N7B N 0.7743(17) 0.4591(10) 0.0427(8) 0.0192(4) Uani 0.1749(17) 1 d D U P A 2
N8B N 0.5884(13) 0.3338(12) 0.1009(11) 0.0238(4) Uani 0.1749(17) 1 d D U P A 2
C22B C 0.8773(18) 0.2398(10) 0.2131(11) 0.0290(10) Uani 0.1749(17) 1 d D U P A
2
H22D H 0.834242 0.204208 0.159245 0.043 Uiso 0.1749(17) 1 calc R U P A 2
H22E H 0.863356 0.198954 0.250829 0.043 Uiso 0.1749(17) 1 calc R U P A 2
H22F H 0.971677 0.258066 0.217201 0.043 Uiso 0.1749(17) 1 calc R U P A 2
C23B C 0.742(2) 0.3149(16) 0.2869(12) 0.0268(6) Uani 0.1749(17) 1 d D U P A 2
H23D H 0.746714 0.376887 0.322146 0.040 Uiso 0.1749(17) 1 calc R U P A 2
H23E H 0.773908 0.269458 0.318145 0.040 Uiso 0.1749(17) 1 calc R U P A 2
H23F H 0.650181 0.289503 0.258408 0.040 Uiso 0.1749(17) 1 calc R U P A 2
C24B C 0.9339(16) 0.4110(10) 0.2639(8) 0.0234(4) Uani 0.1749(17) 1 d D U P A 2
C25B C 1.0865(15) 0.4783(11) 0.1829(9) 0.0235(5) Uani 0.1749(17) 1 d D U P A 2
C26B C 1.066(2) 0.4996(15) 0.0998(10) 0.0284(13) Uani 0.1749(17) 1 d D U P A 2
H26D H 1.150221 0.527563 0.090920 0.043 Uiso 0.1749(17) 1 calc R U P A 2
H26E H 1.005171 0.545100 0.094684 0.043 Uiso 0.1749(17) 1 calc R U P A 2
H26F H 1.028596 0.439661 0.060465 0.043 Uiso 0.1749(17) 1 calc R U P A 2
C27B C 1.151(2) 0.5658(13) 0.2506(11) 0.0280(10) Uani 0.1749(17) 1 d D U P A 2
H27D H 1.086440 0.582995 0.280997 0.042 Uiso 0.1749(17) 1 calc R U P A 2
H27E H 1.181882 0.620333 0.228527 0.042 Uiso 0.1749(17) 1 calc R U P A 2
H27F H 1.225513 0.549572 0.285521 0.042 Uiso 0.1749(17) 1 calc R U P A 2
C28B C 1.141(2) 0.3889(13) 0.1798(13) 0.0234(8) Uani 0.1749(17) 1 d D U P A 2
H28D H 1.235632 0.404727 0.203853 0.035 Uiso 0.1749(17) 1 calc R U P A 2
H28E H 1.126582 0.355168 0.124574 0.035 Uiso 0.1749(17) 1 calc R U P A 2
H28F H 1.097484 0.347328 0.209013 0.035 Uiso 0.1749(17) 1 calc R U P A 2
C29B C 0.757(2) 0.5559(12) 0.0742(11) 0.0211(8) Uani 0.1749(17) 1 d D U P A 2
H29D H 0.666030 0.554198 0.079971 0.032 Uiso 0.1749(17) 1 calc R U P A 2
H29E H 0.774412 0.597774 0.037855 0.032 Uiso 0.1749(17) 1 calc R U P A 2
H29F H 0.817431 0.580981 0.125982 0.032 Uiso 0.1749(17) 1 calc R U P A 2
C30B C 0.731(2) 0.4350(14) -0.0415(9) 0.0222(8) Uani 0.1749(17) 1 d D U P A 2
H30D H 0.765728 0.378602 -0.062364 0.033 Uiso 0.1749(17) 1 calc R U P A 2
H30E H 0.762391 0.489424 -0.063579 0.033 Uiso 0.1749(17) 1 calc R U P A 2
H30F H 0.634610 0.420367 -0.056342 0.033 Uiso 0.1749(17) 1 calc R U P A 2
C31B C 0.5226(19) 0.4091(14) 0.1289(13) 0.0256(7) Uani 0.1749(17) 1 d D U P A 2
H31D H 0.466349 0.386349 0.162300 0.038 Uiso 0.1749(17) 1 calc R U P A 2
H31E H 0.468645 0.427119 0.083726 0.038 Uiso 0.1749(17) 1 calc R U P A 2
H31F H 0.587896 0.465135 0.159962 0.038 Uiso 0.1749(17) 1 calc R U P A 2
C32B C 0.495(2) 0.2524(14) 0.0451(13) 0.0252(9) Uani 0.1749(17) 1 d D U P A 2
H32D H 0.431952 0.277229 0.008615 0.038 Uiso 0.1749(17) 1 calc R U P A 2
H32E H 0.447844 0.213681 0.074733 0.038 Uiso 0.1749(17) 1 calc R U P A 2
H32F H 0.543384 0.212277 0.014921 0.038 Uiso 0.1749(17) 1 calc R U P A 2
C33B C 0.888(2) 0.144(2) -0.0653(13) 0.0180(4) Uani 0.1749(17) 1 d D U P A 2
C34B C 0.9813(18) 0.1524(15) 0.0067(13) 0.0180(4) Uani 0.1749(17) 1 d D U P A 2
C35B C 0.919(2) 0.110(2) 0.0617(14) 0.0180(4) Uani 0.1749(17) 1 d D U P A 2
C36B C 0.787(2) 0.0735(14) 0.0216(13) 0.0180(4) Uani 0.1749(17) 1 d D U P A 2
C37B C 0.766(2) 0.0921(13) -0.0562(11) 0.0181(4) Uani 0.1749(17) 1 d D U P A 2
C38B C 0.905(3) 0.1860(18) -0.1356(14) 0.0184(8) Uani 0.1749(17) 1 d D U P A 2
H38D H 0.819176 0.194268 -0.164729 0.028 Uiso 0.1749(17) 1 calc R U P A 2
H38E H 0.942582 0.142541 -0.170435 0.028 Uiso 0.1749(17) 1 calc R U P A 2
H38F H 0.963758 0.248637 -0.117532 0.028 Uiso 0.1749(17) 1 calc R U P A 2
C39B C 1.1255(17) 0.1934(15) 0.0223(14) 0.0189(8) Uani 0.1749(17) 1 d D U P A 2
H39D H 1.139629 0.235254 -0.014710 0.028 Uiso 0.1749(17) 1 calc R U P A 2
H39E H 1.174759 0.140877 0.014958 0.028 Uiso 0.1749(17) 1 calc R U P A 2
H39F H 1.155958 0.230934 0.076694 0.028 Uiso 0.1749(17) 1 calc R U P A 2
C40B C 0.985(3) 0.1020(17) 0.1442(13) 0.0188(8) Uani 0.1749(17) 1 d D U P A 2
H40D H 1.038545 0.164446 0.172781 0.028 Uiso 0.1749(17) 1 calc R U P A 2
H40E H 1.041660 0.053505 0.140924 0.028 Uiso 0.1749(17) 1 calc R U P A 2
H40F H 0.918126 0.083125 0.172503 0.028 Uiso 0.1749(17) 1 calc R U P A 2
C41B C 0.683(2) 0.0167(14) 0.0517(15) 0.0186(8) Uani 0.1749(17) 1 d D U P A 2
H41D H 0.677827 0.051984 0.103586 0.028 Uiso 0.1749(17) 1 calc R U P A 2
H41E H 0.705876 -0.046100 0.056698 0.028 Uiso 0.1749(17) 1 calc R U P A 2
H41F H 0.597487 0.007320 0.014421 0.028 Uiso 0.1749(17) 1 calc R U P A 2
C42B C 0.6389(19) 0.0597(15) -0.1189(12) 0.0194(8) Uani 0.1749(17) 1 d D U P A
2
H42D H 0.571546 0.094022 -0.102805 0.029 Uiso 0.1749(17) 1 calc R U P A 2
H42E H 0.609605 -0.009671 -0.125418 0.029 Uiso 0.1749(17) 1 calc R U P A 2
H42F H 0.653283 0.073807 -0.169201 0.029 Uiso 0.1749(17) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Mo1 2.2764(3) . ?
Ir1 C12 2.287(3) . ?
Ir1 C13 2.308(3) . ?
Ir1 C14 2.273(3) . ?
Ir1 C15 2.236(3) . ?
Ir1 C16 2.244(3) . ?
Mo1 N1 2.142(2) . ?
Mo1 N2 2.311(3) . ?
Mo1 N3 1.982(3) . ?
Mo1 N4 1.951(2) . ?
O1 C3 1.219(4) . ?
N1 C3 1.343(4) . ?
N1 C4 1.495(4) . ?
N2 C1 1.472(4) . ?
N2 C2 1.479(4) . ?
N2 C3 1.474(4) . ?
N3 C10 1.452(4) . ?
N3 C11 1.454(4) . ?
N4 C8 1.453(4) . ?
N4 C9 1.464(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C4 C5 1.521(5) . ?
C4 C6 1.535(4) . ?
C4 C7 1.521(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
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 C13 1.420(5) . ?
C12 C16 1.438(5) . ?
C12 C17 1.507(5) . ?
C13 C14 1.425(5) . ?
C13 C18 1.493(5) . ?
C14 C15 1.425(5) . ?
C14 C19 1.493(5) . ?
C15 C16 1.424(5) . ?
C15 C20 1.501(5) . ?
C16 C21 1.504(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
Ir2A Mo2A 2.2645(5) . ?
Ir2A C33A 2.315(6) . ?
Ir2A C34A 2.288(4) . ?
Ir2A C35A 2.246(6) . ?
Ir2A C36A 2.254(5) . ?
Ir2A C37A 2.283(4) . ?
Mo2A N5A 2.291(4) . ?
Mo2A N6A 2.139(4) . ?
Mo2A N7A 1.958(4) . ?
Mo2A N8A 1.964(4) . ?
O2A C24A 1.217(6) . ?
N5A C22A 1.464(6) . ?
N5A C23A 1.468(6) . ?
N5A C24A 1.519(6) . ?
N6A C24A 1.341(6) . ?
N6A C25A 1.484(6) . ?
N7A C29A 1.454(5) . ?
N7A C30A 1.399(6) . ?
N8A C31A 1.439(5) . ?
N8A C32A 1.478(6) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C25A C26A 1.484(7) . ?
C25A C27A 1.559(6) . ?
C25A C28A 1.519(7) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A C34A 1.433(8) . ?
C33A C37A 1.429(8) . ?
C33A C38A 1.505(6) . ?
C34A C35A 1.430(7) . ?
C34A C39A 1.496(6) . ?
C35A C36A 1.437(8) . ?
C35A C40A 1.497(6) . ?
C36A C37A 1.437(7) . ?
C36A C41A 1.499(6) . ?
C37A C42A 1.506(6) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
Ir2B Mo2B 2.277(3) . ?
Ir2B C33B 2.29(3) . ?
Ir2B C34B 2.293(17) . ?
Ir2B C35B 2.28(2) . ?
Ir2B C36B 2.250(19) . ?
Ir2B C37B 2.279(17) . ?
Mo2B N5B 2.273(11) . ?
Mo2B N6B 2.224(12) . ?
Mo2B N7B 1.941(12) . ?
Mo2B N8B 1.945(13) . ?
O2B C24B 1.205(15) . ?
N5B C22B 1.487(8) . ?
N5B C23B 1.426(8) . ?
N5B C24B 1.507(15) . ?
N6B C24B 1.369(15) . ?
N6B C25B 1.446(15) . ?
N7B C29B 1.455(16) . ?
N7B C30B 1.427(16) . ?
N8B C31B 1.433(16) . ?
N8B C32B 1.480(17) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C25B C26B 1.529(16) . ?
C25B C27B 1.541(16) . ?
C25B C28B 1.478(17) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B C34B 1.42(3) . ?
C33B C37B 1.45(3) . ?
C33B C38B 1.505(18) . ?
C34B C35B 1.45(3) . ?
C34B C39B 1.506(17) . ?
C35B C36B 1.41(3) . ?
C35B C40B 1.512(18) . ?
C36B C37B 1.42(2) . ?
C36B C41B 1.512(18) . ?
C37B C42B 1.511(17) . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?

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
Mo1 Ir1 C12 147.33(9) . . ?
Mo1 Ir1 C13 160.78(8) . . ?
C12 Ir1 C13 36.00(13) . . ?
C14 Ir1 Mo1 151.84(8) . . ?
C14 Ir1 C12 60.76(12) . . ?
C14 Ir1 C13 36.24(12) . . ?
C15 Ir1 Mo1 137.58(8) . . ?
C15 Ir1 C12 61.35(12) . . ?
C15 Ir1 C13 60.90(12) . . ?
C15 Ir1 C14 36.83(12) . . ?
C15 Ir1 C16 37.07(12) . . ?
C16 Ir1 Mo1 135.27(9) . . ?
C16 Ir1 C12 36.99(12) . . ?
C16 Ir1 C13 61.01(12) . . ?
C16 Ir1 C14 61.54(12) . . ?
Ir1 Mo1 N2 97.86(7) . . ?
N1 Mo1 Ir1 107.99(7) . . ?
N1 Mo1 N2 60.36(10) . . ?
N3 Mo1 Ir1 107.10(8) . . ?
N3 Mo1 N1 133.62(11) . . ?
N3 Mo1 N2 85.68(10) . . ?
N4 Mo1 Ir1 101.24(8) . . ?
N4 Mo1 N1 98.41(10) . . ?
N4 Mo1 N2 155.19(10) . . ?
N4 Mo1 N3 103.47(11) . . ?
C3 N1 Mo1 99.08(19) . . ?
C3 N1 C4 117.3(3) . . ?
C4 N1 Mo1 138.3(2) . . ?
C1 N2 Mo1 123.5(2) . . ?
C1 N2 C2 109.5(3) . . ?
C1 N2 C3 113.4(3) . . ?
C2 N2 Mo1 111.1(2) . . ?
C3 N2 Mo1 88.20(17) . . ?
C3 N2 C2 109.0(3) . . ?
C10 N3 Mo1 119.7(2) . . ?
C10 N3 C11 110.3(3) . . ?
C11 N3 Mo1 130.0(2) . . ?
C8 N4 Mo1 131.5(2) . . ?
C8 N4 C9 109.1(2) . . ?
C9 N4 Mo1 119.2(2) . . ?
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O1 C3 N1 132.8(3) . . ?
O1 C3 N2 121.7(3) . . ?
N1 C3 N2 105.5(3) . . ?
N1 C4 C5 110.5(3) . . ?
N1 C4 C6 109.0(3) . . ?
N1 C4 C7 109.4(2) . . ?
C5 C4 C6 111.3(3) . . ?
C7 C4 C5 109.3(3) . . ?
C7 C4 C6 107.3(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
N4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 Ir1 72.83(19) . . ?
C13 C12 C16 108.0(3) . . ?
C13 C12 C17 126.6(3) . . ?
C16 C12 Ir1 69.88(18) . . ?
C16 C12 C17 125.2(4) . . ?
C17 C12 Ir1 127.2(3) . . ?
C12 C13 Ir1 71.18(19) . . ?
C12 C13 C14 108.3(3) . . ?
C12 C13 C18 125.8(4) . . ?
C14 C13 Ir1 70.52(18) . . ?
C14 C13 C18 126.0(4) . . ?
C18 C13 Ir1 124.1(2) . . ?
C13 C14 Ir1 73.24(19) . . ?
C13 C14 C19 126.4(3) . . ?
C15 C14 Ir1 70.20(18) . . ?
C15 C14 C13 107.9(3) . . ?
C15 C14 C19 125.5(3) . . ?
C19 C14 Ir1 125.8(2) . . ?
C14 C15 Ir1 72.96(18) . . ?
C14 C15 C20 124.1(3) . . ?
C16 C15 Ir1 71.74(18) . . ?
C16 C15 C14 108.4(3) . . ?
C16 C15 C20 127.0(3) . . ?
C20 C15 Ir1 127.8(2) . . ?
C12 C16 Ir1 73.13(18) . . ?
C12 C16 C21 126.5(3) . . ?
C15 C16 Ir1 71.20(18) . . ?
C15 C16 C12 107.5(3) . . ?
C15 C16 C21 125.5(3) . . ?
C21 C16 Ir1 127.4(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 . . ?
Mo2A Ir2A C33A 159.89(17) . . ?
Mo2A Ir2A C34A 154.02(13) . . ?
Mo2A Ir2A C37A 144.88(13) . . ?
C34A Ir2A C33A 36.3(2) . . ?
C35A Ir2A Mo2A 139.05(16) . . ?
C35A Ir2A C33A 60.8(2) . . ?
C35A Ir2A C34A 36.75(19) . . ?
C35A Ir2A C36A 37.2(2) . . ?
C35A Ir2A C37A 61.5(2) . . ?
C36A Ir2A Mo2A 134.57(14) . . ?
C36A Ir2A C33A 61.0(2) . . ?
C36A Ir2A C34A 61.67(18) . . ?
C36A Ir2A C37A 36.91(18) . . ?
C37A Ir2A C33A 36.22(19) . . ?
C37A Ir2A C34A 61.07(18) . . ?
Ir2A Mo2A N5A 102.73(11) . . ?
N6A Mo2A Ir2A 107.04(10) . . ?
N6A Mo2A N5A 62.14(14) . . ?
N7A Mo2A Ir2A 103.30(11) . . ?
N7A Mo2A N5A 149.54(15) . . ?
N7A Mo2A N6A 95.06(16) . . ?
N7A Mo2A N8A 99.65(16) . . ?
N8A Mo2A Ir2A 105.42(11) . . ?
N8A Mo2A N5A 88.37(15) . . ?
N8A Mo2A N6A 139.97(15) . . ?
C22A N5A Mo2A 121.6(3) . . ?
C22A N5A C23A 108.8(4) . . ?
C22A N5A C24A 111.1(4) . . ?
C23A N5A Mo2A 115.8(3) . . ?
C23A N5A C24A 107.4(4) . . ?
C24A N5A Mo2A 89.9(3) . . ?
C24A N6A Mo2A 101.7(3) . . ?
C24A N6A C25A 118.3(4) . . ?
C25A N6A Mo2A 139.6(3) . . ?
C29A N7A Mo2A 116.1(3) . . ?
C30A N7A Mo2A 131.9(3) . . ?
C30A N7A C29A 111.8(4) . . ?
C31A N8A Mo2A 121.7(3) . . ?
C31A N8A C32A 108.1(3) . . ?
C32A N8A Mo2A 130.2(3) . . ?
N5A C22A H22A 109.5 . . ?
N5A C22A H22B 109.5 . . ?
N5A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
N5A C23A H23A 109.5 . . ?
N5A C23A H23B 109.5 . . ?
N5A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
O2A C24A N5A 121.0(4) . . ?
O2A C24A N6A 132.7(5) . . ?
N6A C24A N5A 106.2(4) . . ?
N6A C25A C26A 111.7(4) . . ?
N6A C25A C27A 108.0(3) . . ?
N6A C25A C28A 108.9(4) . . ?
C26A C25A C27A 108.4(4) . . ?
C26A C25A C28A 110.0(4) . . ?
C28A C25A C27A 109.8(4) . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25A C28A H28A 109.5 . . ?
C25A C28A H28B 109.5 . . ?
C25A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
N7A C29A H29A 109.5 . . ?
N7A C29A H29B 109.5 . . ?
N7A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
N7A C30A H30A 109.5 . . ?
N7A C30A H30B 109.5 . . ?
N7A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
N8A C31A H31A 109.5 . . ?
N8A C31A H31B 109.5 . . ?
N8A C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
N8A C32A H32A 109.5 . . ?
N8A C32A H32B 109.5 . . ?
N8A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C34A C33A Ir2A 70.8(3) . . ?
C34A C33A C38A 126.7(5) . . ?
C37A C33A Ir2A 70.7(3) . . ?
C37A C33A C34A 108.4(5) . . ?
C37A C33A C38A 124.9(5) . . ?
C38A C33A Ir2A 124.2(4) . . ?
C33A C34A Ir2A 72.9(3) . . ?
C33A C34A C39A 126.6(5) . . ?
C35A C34A Ir2A 70.0(3) . . ?
C35A C34A C33A 107.5(5) . . ?
C35A C34A C39A 125.9(5) . . ?
C39A C34A Ir2A 123.4(3) . . ?
C34A C35A Ir2A 73.2(3) . . ?
C34A C35A C36A 108.6(5) . . ?
C34A C35A C40A 124.8(5) . . ?
C36A C35A Ir2A 71.7(3) . . ?
C36A C35A C40A 126.3(5) . . ?
C40A C35A Ir2A 125.5(4) . . ?
C35A C36A Ir2A 71.1(3) . . ?
C35A C36A C41A 126.3(5) . . ?
C37A C36A Ir2A 72.6(3) . . ?
C37A C36A C35A 107.4(5) . . ?
C37A C36A C41A 126.0(5) . . ?
C41A C36A Ir2A 126.6(3) . . ?
C33A C37A Ir2A 73.1(3) . . ?
C33A C37A C36A 108.1(5) . . ?
C33A C37A C42A 125.6(5) . . ?
C36A C37A Ir2A 70.5(3) . . ?
C36A C37A C42A 126.0(4) . . ?
C42A C37A Ir2A 127.2(3) . . ?
C33A C38A H38A 109.5 . . ?
C33A C38A H38B 109.5 . . ?
C33A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C34A C39A H39A 109.5 . . ?
C34A C39A H39B 109.5 . . ?
C34A C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C35A C40A H40A 109.5 . . ?
C35A C40A H40B 109.5 . . ?
C35A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C36A C41A H41A 109.5 . . ?
C36A C41A H41B 109.5 . . ?
C36A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C37A C42A H42A 109.5 . . ?
C37A C42A H42B 109.5 . . ?
C37A C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
Mo2B Ir2B C33B 159.1(7) . . ?
Mo2B Ir2B C34B 144.4(5) . . ?
Mo2B Ir2B C35B 133.7(7) . . ?
Mo2B Ir2B C37B 155.3(5) . . ?
C33B Ir2B C34B 36.1(7) . . ?
C35B Ir2B C33B 61.8(8) . . ?
C35B Ir2B C34B 37.0(7) . . ?
C36B Ir2B Mo2B 139.2(6) . . ?
C36B Ir2B C33B 61.6(8) . . ?
C36B Ir2B C34B 60.6(7) . . ?
C36B Ir2B C35B 36.4(7) . . ?
C36B Ir2B C37B 36.7(6) . . ?
C37B Ir2B C33B 36.9(7) . . ?
C37B Ir2B C34B 60.2(7) . . ?
C37B Ir2B C35B 61.1(8) . . ?
N5B Mo2B Ir2B 100.6(3) . . ?
N6B Mo2B Ir2B 107.3(4) . . ?
N6B Mo2B N5B 60.4(5) . . ?
N7B Mo2B Ir2B 103.1(5) . . ?
N7B Mo2B N5B 151.6(6) . . ?
N7B Mo2B N6B 97.4(6) . . ?
N7B Mo2B N8B 98.2(7) . . ?
N8B Mo2B Ir2B 102.7(5) . . ?
N8B Mo2B N5B 91.5(7) . . ?
N8B Mo2B N6B 141.8(7) . . ?
C22B N5B Mo2B 100.7(9) . . ?
C22B N5B C24B 107.1(9) . . ?
C23B N5B Mo2B 132.4(12) . . ?
C23B N5B C22B 108.7(8) . . ?
C23B N5B C24B 112.3(13) . . ?
C24B N5B Mo2B 92.9(7) . . ?
C24B N6B Mo2B 99.1(9) . . ?
C24B N6B C25B 130.9(13) . . ?
C25B N6B Mo2B 128.6(10) . . ?
C29B N7B Mo2B 118.7(11) . . ?
C30B N7B Mo2B 124.4(12) . . ?
C30B N7B C29B 111.1(13) . . ?
C31B N8B Mo2B 117.8(12) . . ?
C31B N8B C32B 111.5(14) . . ?
C32B N8B Mo2B 127.1(13) . . ?
N5B C22B H22D 109.5 . . ?
N5B C22B H22E 109.5 . . ?
N5B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
N5B C23B H23D 109.5 . . ?
N5B C23B H23E 109.5 . . ?
N5B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
O2B C24B N5B 117.6(13) . . ?
O2B C24B N6B 135.7(15) . . ?
N6B C24B N5B 103.7(11) . . ?
N6B C25B C26B 110.6(14) . . ?
N6B C25B C27B 108.0(13) . . ?
N6B C25B C28B 95.0(13) . . ?
C26B C25B C27B 115.0(14) . . ?
C28B C25B C26B 107.1(14) . . ?
C28B C25B C27B 119.2(15) . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C25B C28B H28D 109.5 . . ?
C25B C28B H28E 109.5 . . ?
C25B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
N7B C29B H29D 109.5 . . ?
N7B C29B H29E 109.5 . . ?
N7B C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
N7B C30B H30D 109.5 . . ?
N7B C30B H30E 109.5 . . ?
N7B C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
N8B C31B H31D 109.5 . . ?
N8B C31B H31E 109.5 . . ?
N8B C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
N8B C32B H32D 109.5 . . ?
N8B C32B H32E 109.5 . . ?
N8B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C34B C33B Ir2B 72.0(12) . . ?
C34B C33B C37B 106.3(17) . . ?
C34B C33B C38B 128(2) . . ?
C37B C33B Ir2B 71.0(12) . . ?
C37B C33B C38B 125(2) . . ?
C38B C33B Ir2B 118.5(19) . . ?
C33B C34B Ir2B 72.0(13) . . ?
C33B C34B C35B 109.7(17) . . ?
C33B C34B C39B 125.5(17) . . ?
C35B C34B Ir2B 71.0(12) . . ?
C35B C34B C39B 124.6(17) . . ?
C39B C34B Ir2B 126.6(13) . . ?
C34B C35B Ir2B 72.0(11) . . ?
C34B C35B C40B 127(2) . . ?
C36B C35B Ir2B 70.7(13) . . ?
C36B C35B C34B 106.3(17) . . ?
C36B C35B C40B 127(2) . . ?
C40B C35B Ir2B 123.9(17) . . ?
C35B C36B Ir2B 73.0(13) . . ?
C35B C36B C37B 109.4(17) . . ?
C35B C36B C41B 126.9(18) . . ?
C37B C36B Ir2B 72.8(10) . . ?
C37B C36B C41B 123.6(18) . . ?
C41B C36B Ir2B 124.4(14) . . ?
C33B C37B Ir2B 72.1(13) . . ?
C33B C37B C42B 126.3(17) . . ?
C36B C37B Ir2B 70.6(10) . . ?
C36B C37B C33B 108.2(16) . . ?
C36B C37B C42B 125.4(17) . . ?
C42B C37B Ir2B 124.8(14) . . ?
C33B C38B H38D 109.5 . . ?
C33B C38B H38E 109.5 . . ?
C33B C38B H38F 109.5 . . ?
H38D C38B H38E 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C34B C39B H39D 109.5 . . ?
C34B C39B H39E 109.5 . . ?
C34B C39B H39F 109.5 . . ?
H39D C39B H39E 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C35B C40B H40D 109.5 . . ?
C35B C40B H40E 109.5 . . ?
C35B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C36B C41B H41D 109.5 . . ?
C36B C41B H41E 109.5 . . ?
C36B C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C37B C42B H42D 109.5 . . ?
C37B C42B H42E 109.5 . . ?
C37B C42B H42F 109.5 . . ?
H42D C42B H42E 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?

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 C12 C13 C14 61.1(2) . . . . ?
Ir1 C12 C13 C18 -119.0(4) . . . . ?
Ir1 C12 C16 C15 -63.3(2) . . . . ?
Ir1 C12 C16 C21 124.4(4) . . . . ?
Ir1 C13 C14 C15 62.0(2) . . . . ?
Ir1 C13 C14 C19 -122.5(3) . . . . ?
Ir1 C14 C15 C16 63.4(2) . . . . ?
Ir1 C14 C15 C20 -124.5(3) . . . . ?
Ir1 C15 C16 C12 64.6(2) . . . . ?
Ir1 C15 C16 C21 -123.0(4) . . . . ?
Mo1 N1 C3 O1 153.0(4) . . . . ?
Mo1 N1 C3 N2 -24.9(2) . . . . ?
Mo1 N1 C4 C5 -85.4(4) . . . . ?
Mo1 N1 C4 C6 152.0(3) . . . . ?
Mo1 N1 C4 C7 35.0(4) . . . . ?
Mo1 N2 C3 O1 -155.5(3) . . . . ?
Mo1 N2 C3 N1 22.7(2) . . . . ?
C1 N2 C3 O1 -29.5(4) . . . . ?
C1 N2 C3 N1 148.7(3) . . . . ?
C2 N2 C3 O1 92.7(4) . . . . ?
C2 N2 C3 N1 -89.1(3) . . . . ?
C3 N1 C4 C5 62.3(4) . . . . ?
C3 N1 C4 C6 -60.2(4) . . . . ?
C3 N1 C4 C7 -177.3(3) . . . . ?
C4 N1 C3 O1 -5.9(5) . . . . ?
C4 N1 C3 N2 176.2(2) . . . . ?
C12 C13 C14 Ir1 -61.5(2) . . . . ?
C12 C13 C14 C15 0.6(4) . . . . ?
C12 C13 C14 C19 176.0(3) . . . . ?
C13 C12 C16 Ir1 63.3(2) . . . . ?
C13 C12 C16 C15 0.0(4) . . . . ?
C13 C12 C16 C21 -172.3(3) . . . . ?
C13 C14 C15 Ir1 -64.0(2) . . . . ?
C13 C14 C15 C16 -0.6(4) . . . . ?
C13 C14 C15 C20 171.5(3) . . . . ?
C14 C15 C16 Ir1 -64.2(2) . . . . ?
C14 C15 C16 C12 0.4(4) . . . . ?
C14 C15 C16 C21 172.8(3) . . . . ?
C16 C12 C13 Ir1 -61.4(2) . . . . ?
C16 C12 C13 C14 -0.3(4) . . . . ?
C16 C12 C13 C18 179.6(3) . . . . ?
C17 C12 C13 Ir1 124.0(4) . . . . ?
C17 C12 C13 C14 -175.0(3) . . . . ?
C17 C12 C13 C18 5.0(6) . . . . ?
C17 C12 C16 Ir1 -122.0(3) . . . . ?
C17 C12 C16 C15 174.7(3) . . . . ?
C17 C12 C16 C21 2.4(6) . . . . ?
C18 C13 C14 Ir1 118.5(3) . . . . ?
C18 C13 C14 C15 -179.4(3) . . . . ?
C18 C13 C14 C19 -4.0(6) . . . . ?
C19 C14 C15 Ir1 120.5(3) . . . . ?
C19 C14 C15 C16 -176.1(3) . . . . ?
C19 C14 C15 C20 -4.0(5) . . . . ?
C20 C15 C16 Ir1 124.0(3) . . . . ?
C20 C15 C16 C12 -171.4(3) . . . . ?
C20 C15 C16 C21 1.0(6) . . . . ?
Ir2A C33A C34A C35A 61.9(4) . . . . ?
Ir2A C33A C34A C39A -119.3(5) . . . . ?
Ir2A C33A C37A C36A -62.2(3) . . . . ?
Ir2A C33A C37A C42A 124.1(5) . . . . ?
Ir2A C34A C35A C36A 63.4(4) . . . . ?
Ir2A C34A C35A C40A -122.0(6) . . . . ?
Ir2A C35A C36A C37A 64.0(3) . . . . ?
Ir2A C35A C36A C41A -122.1(5) . . . . ?
Ir2A C36A C37A C33A 63.9(4) . . . . ?
Ir2A C36A C37A C42A -122.4(4) . . . . ?
Mo2A N5A C24A O2A 175.4(4) . . . . ?
Mo2A N5A C24A N6A -2.2(3) . . . . ?
Mo2A N6A C24A O2A -174.8(5) . . . . ?
Mo2A N6A C24A N5A 2.4(4) . . . . ?
Mo2A N6A C25A C26A -119.4(5) . . . . ?
Mo2A N6A C25A C27A 121.4(4) . . . . ?
Mo2A N6A C25A C28A 2.3(6) . . . . ?
C22A N5A C24A O2A -60.5(6) . . . . ?
C22A N5A C24A N6A 121.9(4) . . . . ?
C23A N5A C24A O2A 58.3(6) . . . . ?
C23A N5A C24A N6A -119.4(4) . . . . ?
C24A N6A C25A C26A 51.4(5) . . . . ?
C24A N6A C25A C27A -67.7(5) . . . . ?
C24A N6A C25A C28A 173.1(4) . . . . ?
C25A N6A C24A O2A 11.2(8) . . . . ?
C25A N6A C24A N5A -171.5(4) . . . . ?
C33A C34A C35A Ir2A -63.7(4) . . . . ?
C33A C34A C35A C36A -0.3(7) . . . . ?
C33A C34A C35A C40A 174.3(5) . . . . ?
C34A C33A C37A Ir2A 61.1(4) . . . . ?
C34A C33A C37A C36A -1.1(6) . . . . ?
C34A C33A C37A C42A -174.9(4) . . . . ?
C34A C35A C36A Ir2A -64.4(4) . . . . ?
C34A C35A C36A C37A -0.3(6) . . . . ?
C34A C35A C36A C41A 173.5(4) . . . . ?
C35A C36A C37A Ir2A -63.0(4) . . . . ?
C35A C36A C37A C33A 0.9(6) . . . . ?
C35A C36A C37A C42A 174.6(5) . . . . ?
C37A C33A C34A Ir2A -61.0(4) . . . . ?
C37A C33A C34A C35A 0.9(7) . . . . ?
C37A C33A C34A C39A 179.7(4) . . . . ?
C38A C33A C34A Ir2A 118.9(7) . . . . ?
C38A C33A C34A C35A -179.2(6) . . . . ?
C38A C33A C34A C39A -0.4(9) . . . . ?
C38A C33A C37A Ir2A -118.8(6) . . . . ?
C38A C33A C37A C36A 179.0(5) . . . . ?
C38A C33A C37A C42A 5.3(9) . . . . ?
C39A C34A C35A Ir2A 117.4(4) . . . . ?
C39A C34A C35A C36A -179.2(4) . . . . ?
C39A C34A C35A C40A -4.5(8) . . . . ?
C40A C35A C36A Ir2A 121.1(6) . . . . ?
C40A C35A C36A C37A -174.9(5) . . . . ?
C40A C35A C36A C41A -1.0(9) . . . . ?
C41A C36A C37A Ir2A 123.1(5) . . . . ?
C41A C36A C37A C33A -173.0(5) . . . . ?
C41A C36A C37A C42A 0.7(7) . . . . ?
Ir2B C33B C34B C35B 61.3(17) . . . . ?
Ir2B C33B C34B C39B -123(2) . . . . ?
Ir2B C33B C37B C36B -61.6(14) . . . . ?
Ir2B C33B C37B C42B 120(2) . . . . ?
Ir2B C34B C35B C36B 62.8(17) . . . . ?
Ir2B C34B C35B C40B -119(3) . . . . ?
Ir2B C35B C36B C37B 64.1(15) . . . . ?
Ir2B C35B C36B C41B -121(2) . . . . ?
Ir2B C36B C37B C33B 62.6(17) . . . . ?
Ir2B C36B C37B C42B -119.4(19) . . . . ?
Mo2B N5B C24B O2B 179.2(15) . . . . ?
Mo2B N5B C24B N6B -17.4(12) . . . . ?
Mo2B N6B C24B O2B 177(2) . . . . ?
Mo2B N6B C24B N5B 18.0(12) . . . . ?
Mo2B N6B C25B C26B 19(2) . . . . ?
Mo2B N6B C25B C27B 146.1(14) . . . . ?
Mo2B N6B C25B C28B -90.9(16) . . . . ?
C22B N5B C24B O2B -78.6(18) . . . . ?
C22B N5B C24B N6B 84.7(15) . . . . ?
C23B N5B C24B O2B 40.6(19) . . . . ?
C23B N5B C24B N6B -156.1(15) . . . . ?
C24B N6B C25B C26B -176.9(18) . . . . ?
C24B N6B C25B C27B -50(2) . . . . ?
C24B N6B C25B C28B 73(2) . . . . ?
C25B N6B C24B O2B 10(4) . . . . ?
C25B N6B C24B N5B -149.0(17) . . . . ?
C33B C34B C35B Ir2B -61.9(17) . . . . ?
C33B C34B C35B C36B 1(3) . . . . ?
C33B C34B C35B C40B 179(2) . . . . ?
C34B C33B C37B Ir2B 63.8(17) . . . . ?
C34B C33B C37B C36B 2(3) . . . . ?
C34B C33B C37B C42B -175.8(19) . . . . ?
C34B C35B C36B Ir2B -63.6(16) . . . . ?
C34B C35B C36B C37B 1(3) . . . . ?
C34B C35B C36B C41B 175.8(19) . . . . ?
C35B C36B C37B Ir2B -64.3(17) . . . . ?
C35B C36B C37B C33B -2(3) . . . . ?
C35B C36B C37B C42B 176(2) . . . . ?
C37B C33B C34B Ir2B -63.2(18) . . . . ?
C37B C33B C34B C35B -2(3) . . . . ?
C37B C33B C34B C39B 174(2) . . . . ?
C38B C33B C34B Ir2B 112(3) . . . . ?
C38B C33B C34B C35B 174(2) . . . . ?
C38B C33B C34B C39B -10(4) . . . . ?
C38B C33B C37B Ir2B -112(3) . . . . ?
C38B C33B C37B C36B -174(2) . . . . ?
C38B C33B C37B C42B 8(4) . . . . ?
C39B C34B C35B Ir2B 121.9(19) . . . . ?
C39B C34B C35B C36B -175(2) . . . . ?
C39B C34B C35B C40B 3(4) . . . . ?
C40B C35B C36B Ir2B 118(3) . . . . ?
C40B C35B C36B C37B -177(2) . . . . ?
C40B C35B C36B C41B -2(4) . . . . ?
C41B C36B C37B Ir2B 120(2) . . . . ?
C41B C36B C37B C33B -177(2) . . . . ?
C41B C36B C37B C42B 1(3) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id ZD234
_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 1.349
_oxdiff_exptl_absorpt_empirical_full_min 0.770
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zd299_2
_database_code_depnum_ccdc_archive 'CCDC 2410544'
loop_
_audit_author_name
_audit_author_address
'Erwann Jeanneau'
;universite Claude Bernard Lyon
France
;
_audit_update_record             
;
2024-12-16 deposited with the CCDC.	2025-07-16 downloaded from the CCDC.
;
_audit_creation_date             2024-10-10
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H16 N2 O'
_chemical_formula_sum            'C7 H16 N2 O'
_chemical_formula_weight         144.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C56 H120 N8 O16 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   9.9756(3)
_cell_length_b                   11.6881(3)
_cell_length_c                   15.1321(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1764.34(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3341
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      73.0150
_cell_measurement_theta_min      5.8350
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.894
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.124a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             640
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 2 0 0.0601
-1 -2 0 0.0429
2 -2 -1 0.0449
-5 4 -1 0.0670
-2 1 -9 0.1115
5 -4 0 0.0363
0 0 1 0.0699
1 -1 -2 0.0763
-1 -2 1 0.0557
2 -7 0 0.0364
-6 0 4 0.0770
-2 -1 0 0.0497
-5 -5 -1 0.0442
1 -2 -1 0.0418
-1 -1 -1 0.0655
6 -1 1 0.0453

_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.103
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
1.0001 2.0016 -0.0102 -0.1573 0.2617 -0.0196
-1.0001 -2.0016 0.0102 0.1573 -0.2617 0.0196
2.0015 -2.0014 -1.0033 0.0119 -0.0450 0.4160
-5.4388 4.0927 -0.7344 0.3090 0.1640 -0.9368
-1.9604 0.9762 -9.2752 0.8772 0.4777 -0.0473
5.4422 -4.1114 0.4450 -0.2845 -0.1506 0.9468
0.0004 0.0011 0.9996 -0.0828 -0.0520 -0.0283
1.0001 -1.0023 -2.0010 0.1301 0.0555 0.2504
-0.9997 -2.0005 1.0097 0.0745 -0.3138 -0.0087
1.5087 -7.3774 -0.1333 0.1971 -0.6723 0.7135
-6.0174 0.0033 3.6438 0.1579 -0.5182 -0.8406
-2.0010 -1.0014 0.0120 0.1927 -0.2132 -0.1743
-4.5269 -5.3650 -0.9574 0.6440 -0.7510 -0.1459
1.0008 -2.0018 -0.9987 0.0879 -0.0999 0.2933
-1.0008 -1.0021 -0.9922 0.1994 -0.1063 -0.0233
6.3448 -1.4784 0.5880 -0.4728 0.1630 0.8660

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8064
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.130
_diffrn_reflns_theta_min         5.848
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00  42.00   0.50    5.00    --   52.69-103.00 161.00   50
  2  ω    -55.00 -30.00   0.50    5.00    --  -53.88 103.00 -97.00   50
  3  ω    -31.00   1.00   0.50    5.00    --  -54.50 103.00 -97.00   64
  4  ω    -54.00 -29.00   0.50    5.00    --  -77.16 103.00 -97.00   50
  5  ω     36.00  61.00   0.50   10.00    --   97.76-103.00 161.00   50
  6  ω    -13.00  13.00   0.50    5.00    --   52.69 -38.00 -30.00   52
  7  ω    -16.00  15.00   0.50    5.00    --  -53.88  38.00  90.00   62
  8  ω    -19.00  17.00   0.50    5.00    --  -54.50  38.00 -30.00   72
  9  ω    -15.00  14.00   0.50    5.00    --  -54.50  38.00-120.00   58
 10  ω    -16.00  17.00   0.50    5.00    --  -54.50  38.00-150.00   66
 11  ω    -65.00 -15.00   0.50    5.00    --  -77.16  77.00 120.00  100
 12  ω    -55.00 -23.00   0.50    5.00    --  -77.16  77.00  30.00   64
 13  ω     38.00  65.00   0.50   10.00    --   97.76 -77.00 120.00   54
 14  ω     99.00 140.00   0.50   10.00    --   97.76  19.00-120.00   82
 15  ω     36.00  73.00   0.50   10.00    --   97.76 -77.00-120.00   74
 16  ω     41.00  66.00   0.50   10.00    --   97.76 -77.00  60.00   50
 17  ω     36.00  64.00   0.50   10.00    --   97.76 -77.00 -30.00   56
 18  ω     37.00  63.00   0.50   10.00    --   97.76 -77.00  30.00   52
 19  ω     61.00  86.00   0.50   10.00    --   97.76 -99.00 -90.00   50
 20  ω     37.00  75.00   0.50   10.00    --   97.76 -77.00-180.00   76
 21  ω    109.00 140.00   0.50   10.00    --   97.76  19.00   0.00   62
;
_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      -0.0763694000
_diffrn_orient_matrix_UB_12      -0.0408394000
_diffrn_orient_matrix_UB_13      -0.0827368000
_diffrn_orient_matrix_UB_21      0.0545767000
_diffrn_orient_matrix_UB_22      0.1032350000
_diffrn_orient_matrix_UB_23      -0.0521737000
_diffrn_orient_matrix_UB_31      0.1225252000
_diffrn_orient_matrix_UB_32      -0.0711524000
_diffrn_orient_matrix_UB_33      -0.0282809000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1454
_reflns_number_total             1722
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.124a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.138a 64-bit (release 24-09-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.124a (Rigaku OD, 2024)'
_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)'
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1722
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0499P)²+0.4887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1086
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C1(H1A,H1B,H1C), C6(H6A,
 H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O1 O 0.09623(9) 0.62396(9) 0.26961(7) 0.0341(3) Uani 1 1 d . . . . .
N2 N 0.31270(11) 0.56184(9) 0.26847(7) 0.0259(3) Uani 1 1 d . . . . .
H2 H 0.390231 0.564052 0.240784 0.031 Uiso 1 1 calc R U . . .
N1 N 0.22937(12) 0.67257(10) 0.15390(8) 0.0308(3) Uani 1 1 d . . . . .
C4 C 0.30259(14) 0.49492(11) 0.35105(9) 0.0282(3) Uani 1 1 d . . . . .
C3 C 0.20758(13) 0.62007(11) 0.23345(9) 0.0260(3) Uani 1 1 d . . . . .
C2 C 0.35542(14) 0.66651(13) 0.10688(9) 0.0334(3) Uani 1 1 d . . . . .
H2A H 0.421350 0.715930 0.135998 0.050 Uiso 1 1 calc R U . . .
H2B H 0.342361 0.692093 0.045809 0.050 Uiso 1 1 calc R U . . .
H2C H 0.387950 0.587391 0.106973 0.050 Uiso 1 1 calc R U . . .
C5 C 0.27158(16) 0.57242(12) 0.42989(9) 0.0347(3) Uani 1 1 d . . . . .
H5A H 0.340640 0.631736 0.434589 0.052 Uiso 1 1 calc R U . . .
H5B H 0.270401 0.526704 0.484176 0.052 Uiso 1 1 calc R U . . .
H5C H 0.183815 0.608469 0.421424 0.052 Uiso 1 1 calc R U . . .
C7 C 0.19591(17) 0.40185(12) 0.34145(10) 0.0391(4) Uani 1 1 d . . . . .
H7A H 0.107333 0.437448 0.336147 0.059 Uiso 1 1 calc R U . . .
H7B H 0.197623 0.352135 0.393588 0.059 Uiso 1 1 calc R U . . .
H7C H 0.214401 0.356300 0.288459 0.059 Uiso 1 1 calc R U . . .
C1 C 0.13143(17) 0.75439(14) 0.12151(11) 0.0410(4) Uani 1 1 d . . . . .
H1A H 0.049410 0.748789 0.156899 0.061 Uiso 1 1 calc R U . . .
H1B H 0.110703 0.737642 0.059545 0.061 Uiso 1 1 calc R U . . .
H1C H 0.168086 0.831934 0.126247 0.061 Uiso 1 1 calc R U . . .
C6 C 0.43890(17) 0.43880(14) 0.36434(10) 0.0405(4) Uani 1 1 d . . . . .
H6A H 0.458940 0.389286 0.313776 0.061 Uiso 1 1 calc R U . . .
H6B H 0.437491 0.392934 0.418546 0.061 Uiso 1 1 calc R U . . .
H6C H 0.507977 0.498081 0.369256 0.061 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
O1 C3 1.2391(16) . ?
N2 H2 0.8800 . ?
N2 C4 1.4776(16) . ?
N2 C3 1.3578(16) . ?
N1 C3 1.3685(17) . ?
N1 C2 1.4466(19) . ?
N1 C1 1.4523(18) . ?
C4 C5 1.5296(19) . ?
C4 C7 1.5287(19) . ?
C4 C6 1.523(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?

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
C4 N2 H2 118.6 . . ?
C3 N2 H2 118.6 . . ?
C3 N2 C4 122.86(11) . . ?
C3 N1 C2 123.28(11) . . ?
C3 N1 C1 119.03(12) . . ?
C2 N1 C1 116.81(12) . . ?
N2 C4 C5 111.10(11) . . ?
N2 C4 C7 110.11(11) . . ?
N2 C4 C6 106.18(11) . . ?
C7 C4 C5 110.78(12) . . ?
C6 C4 C5 109.43(12) . . ?
C6 C4 C7 109.12(12) . . ?
O1 C3 N2 122.58(12) . . ?
O1 C3 N1 120.95(12) . . ?
N2 C3 N1 116.45(11) . . ?
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 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
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 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

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
C4 N2 C3 O1 2.09(19) . . . . ?
C4 N2 C3 N1 -176.16(11) . . . . ?
C3 N2 C4 C5 -63.97(16) . . . . ?
C3 N2 C4 C7 59.14(16) . . . . ?
C3 N2 C4 C6 177.14(12) . . . . ?
C2 N1 C3 O1 -177.15(13) . . . . ?
C2 N1 C3 N2 1.13(19) . . . . ?
C1 N1 C3 O1 13.93(19) . . . . ?
C1 N1 C3 N2 -167.79(12) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id ZD299_2
_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 1.595
_oxdiff_exptl_absorpt_empirical_full_min 0.598
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zd067_autored
_database_code_depnum_ccdc_archive 'CCDC 2410540'
loop_
_audit_author_name
_audit_author_address
'Erwann Jeanneau'
;universite Claude Bernard Lyon
France
;
_audit_update_record             
;
2024-12-16 deposited with the CCDC.	2025-07-16 downloaded from the CCDC.
;
_audit_creation_date             2024-02-12
_audit_creation_method           
;
Olex2 1.5-ac6-015
(compiled 2023.12.04 svn.r209d9fb2 for Rigaku Oxford Diffraction, GUI svn.r6873)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H42 Ir2 Mo N2 O4'
_chemical_formula_sum            'C26 H42 Ir2 Mo N2 O4'
_chemical_formula_weight         926.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C52 H84 Ir4 Mo2 N4 O8 '
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'
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'
Mo Mo -1.6832 0.6857 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   10.9967(2)
_cell_length_b                   10.9728(2)
_cell_length_c                   12.1515(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.354(2)
_cell_angle_gamma                90
_cell_volume                     1466.23(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21076
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      30.0530
_cell_measurement_theta_min      2.4900
_shelx_estimated_absorpt_T_max   0.564
_shelx_estimated_absorpt_T_min   0.186
_exptl_absorpt_coefficient_mu    9.507
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             880
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 2 2 0.0280
-1 -2 -2 0.0403
-1 -1 2 0.0881
1 -2 -1 0.0850
1 2 -2 0.0997
-1 0 1 0.0825
2 -1 -2 0.1065
0 1 0 0.0701
2 1 0 0.0877
-2 -1 0 0.0765
1 -1 1 0.1010
-1 -2 1 0.0883
-1 13 -9 0.0958
2 -4 16 0.0771

_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.068
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
0.9996 1.9973 1.9981 -0.0796 -0.1488 -0.0777
-0.9996 -1.9973 -1.9981 0.0796 0.1488 0.0777
-0.9989 -0.9986 1.9979 0.0305 -0.0849 0.1169
0.9987 -1.9979 -0.9996 -0.0590 0.1195 0.0803
0.9990 1.9975 -1.9977 -0.0256 0.0563 -0.1746
-0.9990 0.0002 0.9992 0.0491 -0.0622 0.0350
1.9978 -0.9993 -1.9985 -0.1031 0.1531 -0.0124
0.0001 0.9988 0.0002 0.0050 -0.0286 -0.0577
1.9983 0.9983 -0.0002 -0.1202 -0.0067 -0.0793
-1.9983 -0.9983 0.0002 0.1202 0.0067 0.0793
0.9991 -0.9991 0.9986 -0.0811 -0.0117 0.0711
-0.9992 -1.9974 0.9987 0.0391 -0.0050 0.1504
-1.0363 13.3851 -8.5119 0.2470 0.0424 -0.9681
1.6087 -3.9009 16.4765 -0.3431 -0.7166 0.6073

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33776
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.307
_diffrn_reflns_theta_min         2.490
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(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 1.000
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  32.00   0.50    0.70    --    8.73 -77.00-180.00  106
  2  ω    -72.00 -40.00   0.50    0.70    --    8.73 -19.00 -90.00   64
  3  ω    -72.00 -40.00   0.50    0.70    --    8.73 -19.00  30.00   64
  4  ω    -72.00 -40.00   0.50    0.70    --    8.73 -19.00   0.00   64
  5  ω    -72.00 -40.00   0.50    0.70    --    8.73 -19.00 -60.00   64
  6  ω    -72.00 -46.00   0.50    0.70    --    8.73 -19.00 120.00   52
  7  ω     -7.00  39.00   0.50    0.70    --    8.73  57.00  90.00   92
  8  ω     -7.00  39.00   0.50    0.70    --    8.73  57.00  30.00   92
  9  ω    -72.00 -40.00   0.50    0.70    --    8.73 -19.00-120.00   64
 10  ω    -88.00  -7.00   0.50    0.70    --   -7.72 -35.00-158.00  162
 11  ω    -88.00  -7.00   0.50    0.70    --   -7.72 -35.00-158.00  162
 12  ω     -4.00  46.00   0.50    0.70    --    8.73 -99.00 -60.00  100
 13  ω     -4.00  46.00   0.50    0.70    --    8.73 -99.00  90.00  100
 14  ω    -24.00  74.00   0.50    0.70    --   -7.72  35.00  -1.00  196
 15  ω    -24.00  74.00   0.50    0.70    --   -7.72  35.00  -1.00  196
;
_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      -0.0626351000
_diffrn_orient_matrix_UB_12      0.0050006000
_diffrn_orient_matrix_UB_13      -0.0135265000
_diffrn_orient_matrix_UB_21      0.0109517000
_diffrn_orient_matrix_UB_22      -0.0286330000
_diffrn_orient_matrix_UB_23      -0.0513399000
_diffrn_orient_matrix_UB_31      -0.0108296000
_diffrn_orient_matrix_UB_32      -0.0577496000
_diffrn_orient_matrix_UB_33      0.0242405000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3310
_reflns_number_total             3901
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.105a 64-bit (release 11-01-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-015 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-015 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.020
_refine_diff_density_min         -2.134
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       0.00019(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3901
_refine_ls_number_restraints     623
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0108P)²+11.4969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0668
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4B-C5B \\sim C4A-C5A
 with sigma of 0.02
 C4B-C8B \\sim C4A-C8A
 with sigma of 0.02
 C4B-C9B \\sim C4A-C9A
 with sigma of 0.02
 C5B-C6B \\sim C5A-C6A
 with sigma of 0.02
 C5B-C10B \\sim C5A-C10A
 with sigma of 0.02
 C8B-C7B \\sim C8A-C7A
 with sigma of 0.02
 C8B-C13B \\sim C8A-C13A
 with sigma of 0.02
 C6B-C7B \\sim C6A-C7A
 with sigma of 0.02
 C6B-C11B \\sim C6A-C11A
 with sigma of 0.02
 C7B-C12B \\sim C7A-C12A
 with sigma of 0.02
 Ir1-C4B \\sim Ir1-C4A
 with sigma of 0.04
 Ir1-C5B \\sim Ir1-C5A
 with sigma of 0.04
 Ir1-C8B \\sim Ir1-C8A
 with sigma of 0.04
 Ir1-C6B \\sim Ir1-C6A
 with sigma of 0.04
 Ir1-C7B \\sim Ir1-C7A
 with sigma of 0.04
 Ir1-C9B \\sim Ir1-C9A
 with sigma of 0.04
 Ir1-C10B \\sim Ir1-C10A
 with sigma of 0.04
 Ir1-C11B \\sim Ir1-C11A
 with sigma of 0.04
 Ir1-C12B \\sim Ir1-C12A
 with sigma of 0.04
 Ir1-C13B \\sim Ir1-C13A
 with sigma of 0.04
 C4B-C6B \\sim C4A-C6A
 with sigma of 0.04
 C4B-C7B \\sim C4A-C7A
 with sigma of 0.04
 C4B-C10B \\sim C4A-C10A
 with sigma of 0.04
 C4B-C13B \\sim C4A-C13A
 with sigma of 0.04
 C5B-C8B \\sim C5A-C8A
 with sigma of 0.04
 C5B-C7B \\sim C5A-C7A
 with sigma of 0.04
 C5B-C9B \\sim C5A-C9A
 with sigma of 0.04
 C5B-C11B \\sim C5A-C11A
 with sigma of 0.04
 C8B-C6B \\sim C8A-C6A
 with sigma of 0.04
 C8B-C9B \\sim C8A-C9A
 with sigma of 0.04
 C8B-C12B \\sim C8A-C12A
 with sigma of 0.04
 C6B-C10B \\sim C6A-C10A
 with sigma of 0.04
 C6B-C12B \\sim C6A-C12A
 with sigma of 0.04
 C7B-C11B \\sim C7A-C11A
 with sigma of 0.04
 C7B-C13B \\sim C7A-C13A
 with sigma of 0.04
 C9B-C4B \\sim C9A-C4A \\sim C10B-C5B \\sim C10A-C5A \\sim C11B-C6B \\sim
C11A-C6A \\sim C12B-C7B ~
 C12A-C7A \\sim C13B-C8B \\sim C13A-C8A
 with sigma of 0.01
 C6B-C5B \\sim C6A-C5A \\sim C6A-C7A \\sim C7B-C6B \\sim C7B-C8B \\sim C8A-C7A
\\sim C8B-C4B \\sim C8A-C4A
 \\sim C4A-C5A \\sim C5B-C4B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C4A \\sim C4B \\sim C5A \\sim C5B \\sim C6A \\sim C6B \\sim C7A \\sim C7B \\sim
C8A \\sim C8B \\sim C9A \\sim C9B \\sim C10A \\sim C10B \\sim C11A \\sim C11B
\\sim C12A \\sim C12B \\sim C13A \\sim C13B: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C4A, C4B, C5A, C5B, C6A, C6B, C7A, C7B, C8A, C8B, C9A, C9B, C10A, C10B, C11A,
 C11B, C12A, C12B, C13A, C13B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C4A)=Sof(C5A)=Sof(C6A)=Sof(C7A)=Sof(C8A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=
 Sof(H9AC)=Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11A)=Sof(H11A)=
 Sof(H11B)=Sof(H11C)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13A)=
 Sof(H13A)=Sof(H13B)=Sof(H13C)=1-FVAR(1)
 Sof(C4B)=Sof(C5B)=Sof(C6B)=Sof(C7B)=Sof(C8B)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=
 Sof(H9BC)=Sof(C10B)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C11B)=Sof(H11D)=
 Sof(H11E)=Sof(H11F)=Sof(C12B)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C13B)=
 Sof(H13D)=Sof(H13E)=Sof(H13F)=FVAR(1)
6.a Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C9A(H9AA,H9AB,H9AC), C9B(H9BA,H9BB,H9BC),
 C10A(H10A,H10B,H10C), C10B(H10D,H10E,H10F), C11A(H11A,H11B,H11C), C11B(H11D,
 H11E,H11F), C12A(H12A,H12B,H12C), C12B(H12D,H12E,H12F), C13A(H13A,H13B,H13C),
 C13B(H13D,H13E,H13F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.67950(2) 0.75783(2) 0.65505(2) 0.02980(8) Uani 1 1 d D . . . .
Mo1 Mo 0.750000 0.58197(6) 0.750000 0.02599(14) Uani 1 2 d S T P A .
O1 O 0.7078(3) 0.4337(4) 0.8654(3) 0.0365(9) Uani 1 1 d . . . . .
O2 O 0.5636(3) 0.5322(4) 0.7774(3) 0.0345(9) Uani 1 1 d . . . . .
N1 N 0.5087(4) 0.3832(5) 0.8978(4) 0.0392(11) Uani 1 1 d . . . . .
C1 C 0.5938(5) 0.4492(6) 0.8463(4) 0.0344(12) Uani 1 1 d . . . . .
C2 C 0.5409(6) 0.2892(6) 0.9764(6) 0.0521(17) Uani 1 1 d . . . . .
H2A H 0.629372 0.287866 0.986672 0.078 Uiso 1 1 calc R U . . .
H2B H 0.513516 0.209857 0.948739 0.078 Uiso 1 1 calc R U . . .
H2C H 0.501693 0.306226 1.046945 0.078 Uiso 1 1 calc R U . . .
C3 C 0.3805(5) 0.4055(7) 0.8762(5) 0.0505(17) Uani 1 1 d . . . . .
H3A H 0.371283 0.481323 0.834359 0.076 Uiso 1 1 calc R U . . .
H3B H 0.337121 0.412657 0.946168 0.076 Uiso 1 1 calc R U . . .
H3C H 0.346534 0.337603 0.833621 0.076 Uiso 1 1 calc R U . . .
C4A C 0.4900(6) 0.7814(8) 0.6099(7) 0.0397(16) Uani 0.700(7) 1 d D U P A 2
C4B C 0.4939(15) 0.8244(19) 0.6473(15) 0.049(2) Uani 0.300(7) 1 d D U P A 1
C5A C 0.5585(7) 0.7795(8) 0.5109(6) 0.0430(16) Uani 0.700(7) 1 d D U P A 2
C5B C 0.5251(17) 0.7730(17) 0.5436(15) 0.048(2) Uani 0.300(7) 1 d D U P A 1
C6A C 0.6360(8) 0.8832(9) 0.5122(7) 0.0492(17) Uani 0.700(7) 1 d D U P A 2
C6B C 0.619(2) 0.8451(19) 0.4971(13) 0.049(2) Uani 0.300(7) 1 d D U P A 1
C7A C 0.6152(9) 0.9498(8) 0.6103(8) 0.0558(18) Uani 0.700(7) 1 d D U P A 2
C7B C 0.6417(18) 0.9441(15) 0.5698(16) 0.049(2) Uani 0.300(7) 1 d D U P A 1
C8A C 0.5263(9) 0.8855(9) 0.6724(6) 0.0510(17) Uani 0.700(7) 1 d D U P A 2
C8B C 0.5661(18) 0.9308(17) 0.6634(14) 0.048(2) Uani 0.300(7) 1 d D U P A 1
C9A C 0.3899(7) 0.6955(10) 0.6413(10) 0.064(3) Uani 0.700(7) 1 d D U P A 2
H9AA H 0.311318 0.730634 0.619977 0.096 Uiso 0.700(7) 1 calc R U P A 2
H9AB H 0.391845 0.682332 0.721083 0.096 Uiso 0.700(7) 1 calc R U P A 2
H9AC H 0.401258 0.617535 0.603457 0.096 Uiso 0.700(7) 1 calc R U P A 2
C9B C 0.3959(17) 0.784(3) 0.725(2) 0.067(4) Uani 0.300(7) 1 d D U P A 1
H9BA H 0.396092 0.695244 0.730643 0.100 Uiso 0.300(7) 1 calc R U P A 1
H9BB H 0.316658 0.811961 0.697501 0.100 Uiso 0.300(7) 1 calc R U P A 1
H9BC H 0.411138 0.819746 0.797954 0.100 Uiso 0.300(7) 1 calc R U P A 1
C10A C 0.5446(11) 0.6911(11) 0.4177(9) 0.071(3) Uani 0.700(7) 1 d D U P A 2
H10A H 0.478378 0.717844 0.369091 0.107 Uiso 0.700(7) 1 calc R U P A 2
H10B H 0.525920 0.610082 0.446973 0.107 Uiso 0.700(7) 1 calc R U P A 2
H10C H 0.620581 0.687582 0.376027 0.107 Uiso 0.700(7) 1 calc R U P A 2
C10B C 0.473(2) 0.6623(18) 0.488(2) 0.066(4) Uani 0.300(7) 1 d D U P A 1
H10D H 0.537394 0.601731 0.477163 0.099 Uiso 0.300(7) 1 calc R U P A 1
H10E H 0.439039 0.685627 0.415924 0.099 Uiso 0.300(7) 1 calc R U P A 1
H10F H 0.408689 0.627455 0.533358 0.099 Uiso 0.300(7) 1 calc R U P A 1
C11A C 0.7253(10) 0.9246(14) 0.4264(10) 0.078(3) Uani 0.700(7) 1 d D U P A 2
H11A H 0.803937 0.941505 0.461544 0.117 Uiso 0.700(7) 1 calc R U P A 2
H11B H 0.694772 0.998827 0.390891 0.117 Uiso 0.700(7) 1 calc R U P A 2
H11C H 0.735119 0.860463 0.371101 0.117 Uiso 0.700(7) 1 calc R U P A 2
C11B C 0.684(2) 0.844(3) 0.3884(13) 0.057(4) Uani 0.300(7) 1 d D U P A 1
H11D H 0.659961 0.772002 0.346372 0.085 Uiso 0.300(7) 1 calc R U P A 1
H11E H 0.772183 0.842947 0.401101 0.085 Uiso 0.300(7) 1 calc R U P A 1
H11F H 0.662309 0.917828 0.346766 0.085 Uiso 0.300(7) 1 calc R U P A 1
C12A C 0.6726(13) 1.0709(9) 0.6360(13) 0.088(3) Uani 0.700(7) 1 d D U P A 2
H12A H 0.760956 1.061027 0.642247 0.132 Uiso 0.700(7) 1 calc R U P A 2
H12B H 0.640561 1.101820 0.705739 0.132 Uiso 0.700(7) 1 calc R U P A 2
H12C H 0.653729 1.128752 0.576929 0.132 Uiso 0.700(7) 1 calc R U P A 2
C12B C 0.7206(19) 1.0537(17) 0.551(2) 0.059(4) Uani 0.300(7) 1 d D U P A 1
H12D H 0.708048 1.112629 0.610635 0.089 Uiso 0.300(7) 1 calc R U P A 1
H12E H 0.699008 1.091369 0.480550 0.089 Uiso 0.300(7) 1 calc R U P A 1
H12F H 0.806102 1.028737 0.550094 0.089 Uiso 0.300(7) 1 calc R U P A 1
C13A C 0.4764(12) 0.9270(14) 0.7813(7) 0.078(3) Uani 0.700(7) 1 d D U P A 2
H13A H 0.414396 0.869251 0.806199 0.116 Uiso 0.700(7) 1 calc R U P A 2
H13B H 0.439974 1.007969 0.772906 0.116 Uiso 0.700(7) 1 calc R U P A 2
H13C H 0.542455 0.930733 0.835766 0.116 Uiso 0.700(7) 1 calc R U P A 2
C13B C 0.554(3) 1.015(2) 0.7605(18) 0.072(5) Uani 0.300(7) 1 d D U P A 1
H13D H 0.564530 0.968489 0.828734 0.108 Uiso 0.300(7) 1 calc R U P A 1
H13E H 0.473488 1.052943 0.759371 0.108 Uiso 0.300(7) 1 calc R U P A 1
H13F H 0.616723 1.078428 0.756513 0.108 Uiso 0.300(7) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Ir1 2.7721(4) 2_656 ?
Ir1 Mo1 2.3759(6) . ?
Ir1 C4A 2.167(7) . ?
Ir1 C4B 2.170(19) . ?
Ir1 C5A 2.206(8) . ?
Ir1 C5B 2.172(19) . ?
Ir1 C6A 2.263(9) . ?
Ir1 C6B 2.24(2) . ?
Ir1 C7A 2.287(10) . ?
Ir1 C7B 2.328(19) . ?
Ir1 C8A 2.202(8) . ?
Ir1 C8B 2.274(18) . ?
Mo1 O1 2.199(4) 2_656 ?
Mo1 O1 2.199(4) . ?
Mo1 O2 2.149(3) . ?
Mo1 O2 2.149(3) 2_656 ?
O1 C1 1.285(6) . ?
O2 C1 1.280(7) . ?
N1 C1 1.341(7) . ?
N1 C2 1.448(8) . ?
N1 C3 1.453(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4A C5A 1.423(7) . ?
C4A C8A 1.427(7) . ?
C4A C9A 1.500(8) . ?
C4B C5B 1.425(8) . ?
C4B C8B 1.425(8) . ?
C4B C9B 1.503(9) . ?
C5A C6A 1.421(7) . ?
C5A C10A 1.498(7) . ?
C5B C6B 1.424(8) . ?
C5B C10B 1.503(8) . ?
C6A C7A 1.418(7) . ?
C6A C11A 1.507(8) . ?
C6B C7B 1.420(8) . ?
C6B C11B 1.505(8) . ?
C7A C8A 1.426(7) . ?
C7A C12A 1.503(8) . ?
C7B C8B 1.421(8) . ?
C7B C12B 1.501(9) . ?
C8A C13A 1.507(7) . ?
C8B C13B 1.504(8) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?

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
Mo1 Ir1 Ir1 54.311(11) . 2_656 ?
C4A Ir1 Mo1 122.0(2) . . ?
C4A Ir1 C5A 37.97(19) . . ?
C4A Ir1 C6A 62.3(3) . . ?
C4A Ir1 C7A 62.3(3) . . ?
C4A Ir1 C8A 38.13(19) . . ?
C4B Ir1 Ir1 123.9(5) . 2_656 ?
C4B Ir1 Mo1 126.8(5) . . ?
C4B Ir1 C5B 38.3(3) . . ?
C4B Ir1 C6B 63.0(6) . . ?
C4B Ir1 C7B 61.3(6) . . ?
C4B Ir1 C8B 37.3(3) . . ?
C5A Ir1 Mo1 131.8(2) . . ?
C5A Ir1 C6A 37.1(2) . . ?
C5A Ir1 C7A 61.8(3) . . ?
C5B Ir1 Ir1 161.9(5) . 2_656 ?
C5B Ir1 Mo1 128.1(5) . . ?
C5B Ir1 C6B 37.6(3) . . ?
C5B Ir1 C7B 61.2(6) . . ?
C5B Ir1 C8B 62.4(6) . . ?
C6A Ir1 Mo1 158.9(3) . . ?
C6A Ir1 C7A 36.31(19) . . ?
C6B Ir1 Ir1 150.9(5) . 2_656 ?
C6B Ir1 Mo1 148.9(5) . . ?
C6B Ir1 C7B 36.2(3) . . ?
C6B Ir1 C8B 61.5(6) . . ?
C7A Ir1 Mo1 164.4(2) . . ?
C7B Ir1 Ir1 117.9(5) . 2_656 ?
C7B Ir1 Mo1 170.4(5) . . ?
C8A Ir1 Mo1 135.9(3) . . ?
C8A Ir1 C5A 63.2(3) . . ?
C8A Ir1 C6A 61.9(3) . . ?
C8A Ir1 C7A 37.0(2) . . ?
C8B Ir1 Ir1 105.5(4) . 2_656 ?
C8B Ir1 Mo1 146.5(4) . . ?
C8B Ir1 C7B 36.0(3) . . ?
Ir1 Mo1 Ir1 71.38(2) 2_656 . ?
O1 Mo1 Ir1 111.13(11) 2_656 . ?
O1 Mo1 Ir1 111.13(11) . 2_656 ?
O1 Mo1 Ir1 147.23(9) 2_656 2_656 ?
O1 Mo1 Ir1 147.23(9) . . ?
O1 Mo1 O1 84.6(2) . 2_656 ?
O2 Mo1 Ir1 88.44(11) 2_656 2_656 ?
O2 Mo1 Ir1 88.45(11) . . ?
O2 Mo1 Ir1 116.09(11) . 2_656 ?
O2 Mo1 Ir1 116.08(11) 2_656 . ?
O2 Mo1 O1 60.53(14) 2_656 2_656 ?
O2 Mo1 O1 96.68(15) . 2_656 ?
O2 Mo1 O1 60.53(14) . . ?
O2 Mo1 O1 96.68(14) 2_656 . ?
O2 Mo1 O2 150.6(2) . 2_656 ?
C1 O1 Mo1 89.8(3) . . ?
C1 O2 Mo1 92.2(3) . . ?
C1 N1 C2 121.6(5) . . ?
C1 N1 C3 120.2(5) . . ?
C2 N1 C3 118.2(5) . . ?
O1 C1 N1 121.8(5) . . ?
O2 C1 O1 117.4(5) . . ?
O2 C1 N1 120.8(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 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5A C4A Ir1 72.5(4) . . ?
C5A C4A C8A 108.3(6) . . ?
C5A C4A C9A 126.8(9) . . ?
C8A C4A Ir1 72.3(4) . . ?
C8A C4A C9A 124.8(9) . . ?
C9A C4A Ir1 124.5(6) . . ?
C5B C4B Ir1 70.9(10) . . ?
C5B C4B C8B 108.0(11) . . ?
C5B C4B C9B 128.2(18) . . ?
C8B C4B Ir1 75.3(10) . . ?
C8B C4B C9B 123.6(18) . . ?
C9B C4B Ir1 123.5(15) . . ?
C4A C5A Ir1 69.5(4) . . ?
C4A C5A C10A 126.6(9) . . ?
C6A C5A Ir1 73.6(5) . . ?
C6A C5A C4A 107.4(6) . . ?
C6A C5A C10A 125.8(10) . . ?
C10A C5A Ir1 126.0(6) . . ?
C4B C5B Ir1 70.7(10) . . ?
C4B C5B C10B 128.8(18) . . ?
C6B C5B Ir1 73.8(11) . . ?
C6B C5B C4B 108.1(10) . . ?
C6B C5B C10B 123.1(18) . . ?
C10B C5B Ir1 121.0(14) . . ?
C5A C6A Ir1 69.3(5) . . ?
C5A C6A C11A 128.8(10) . . ?
C7A C6A Ir1 72.8(5) . . ?
C7A C6A C5A 108.8(6) . . ?
C7A C6A C11A 122.3(10) . . ?
C11A C6A Ir1 125.3(7) . . ?
C5B C6B Ir1 68.6(10) . . ?
C5B C6B C11B 134.0(18) . . ?
C7B C6B Ir1 75.3(11) . . ?
C7B C6B C5B 107.6(11) . . ?
C7B C6B C11B 118.0(17) . . ?
C11B C6B Ir1 127.7(16) . . ?
C6A C7A Ir1 70.9(5) . . ?
C6A C7A C8A 107.7(6) . . ?
C6A C7A C12A 124.2(11) . . ?
C8A C7A Ir1 68.3(5) . . ?
C8A C7A C12A 128.0(11) . . ?
C12A C7A Ir1 129.5(7) . . ?
C6B C7B Ir1 68.6(11) . . ?
C6B C7B C8B 108.6(11) . . ?
C6B C7B C12B 128.1(17) . . ?
C8B C7B Ir1 70.0(10) . . ?
C8B C7B C12B 123.0(18) . . ?
C12B C7B Ir1 132.0(15) . . ?
C4A C8A Ir1 69.6(4) . . ?
C4A C8A C13A 127.4(10) . . ?
C7A C8A Ir1 74.7(5) . . ?
C7A C8A C4A 107.8(6) . . ?
C7A C8A C13A 124.7(11) . . ?
C13A C8A Ir1 124.0(6) . . ?
C4B C8B Ir1 67.4(10) . . ?
C4B C8B C13B 124.1(19) . . ?
C7B C8B Ir1 74.1(10) . . ?
C7B C8B C4B 107.6(10) . . ?
C7B C8B C13B 128.2(19) . . ?
C13B C8B Ir1 126.7(15) . . ?
C4A C9A H9AA 109.5 . . ?
C4A C9A H9AB 109.5 . . ?
C4A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C4B C9B H9BA 109.5 . . ?
C4B C9B H9BB 109.5 . . ?
C4B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C5A C10A H10A 109.5 . . ?
C5A C10A H10B 109.5 . . ?
C5A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C5B C10B H10D 109.5 . . ?
C5B C10B H10E 109.5 . . ?
C5B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C6A C11A H11A 109.5 . . ?
C6A C11A H11B 109.5 . . ?
C6A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C6B C11B H11D 109.5 . . ?
C6B C11B H11E 109.5 . . ?
C6B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C7A C12A H12A 109.5 . . ?
C7A C12A H12B 109.5 . . ?
C7A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C7B C12B H12D 109.5 . . ?
C7B C12B H12E 109.5 . . ?
C7B C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C8A C13A H13A 109.5 . . ?
C8A C13A H13B 109.5 . . ?
C8A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C8B C13B H13D 109.5 . . ?
C8B C13B H13E 109.5 . . ?
C8B C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?

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 C4A C5A C6A -64.4(6) . . . . ?
Ir1 C4A C5A C10A 120.3(9) . . . . ?
Ir1 C4A C8A C7A 65.6(6) . . . . ?
Ir1 C4A C8A C13A -117.9(9) . . . . ?
Ir1 C4B C5B C6B -64.8(15) . . . . ?
Ir1 C4B C5B C10B 115(2) . . . . ?
Ir1 C4B C8B C7B 63.6(15) . . . . ?
Ir1 C4B C8B C13B -120(2) . . . . ?
Ir1 C5A C6A C7A -62.4(7) . . . . ?
Ir1 C5A C6A C11A 119.3(11) . . . . ?
Ir1 C5B C6B C7B -65.7(16) . . . . ?
Ir1 C5B C6B C11B 122(3) . . . . ?
Ir1 C6A C7A C8A -58.6(6) . . . . ?
Ir1 C6A C7A C12A 125.4(10) . . . . ?
Ir1 C6B C7B C8B -58.6(15) . . . . ?
Ir1 C6B C7B C12B 127(2) . . . . ?
Ir1 C7A C8A C4A -62.2(6) . . . . ?
Ir1 C7A C8A C13A 121.1(9) . . . . ?
Ir1 C7B C8B C4B -59.3(14) . . . . ?
Ir1 C7B C8B C13B 125(2) . . . . ?
Mo1 O1 C1 O2 0.4(5) . . . . ?
Mo1 O1 C1 N1 -178.0(5) . . . . ?
Mo1 O2 C1 O1 -0.4(5) . . . . ?
Mo1 O2 C1 N1 178.1(5) . . . . ?
C2 N1 C1 O1 -1.3(9) . . . . ?
C2 N1 C1 O2 -179.7(5) . . . . ?
C3 N1 C1 O1 178.3(5) . . . . ?
C3 N1 C1 O2 -0.1(9) . . . . ?
C4A C5A C6A Ir1 61.7(6) . . . . ?
C4A C5A C6A C7A -0.7(10) . . . . ?
C4A C5A C6A C11A -179.0(10) . . . . ?
C4B C5B C6B Ir1 62.9(14) . . . . ?
C4B C5B C6B C7B -3(3) . . . . ?
C4B C5B C6B C11B -175(2) . . . . ?
C5A C4A C8A Ir1 -64.0(6) . . . . ?
C5A C4A C8A C7A 1.5(10) . . . . ?
C5A C4A C8A C13A 178.1(9) . . . . ?
C5A C6A C7A Ir1 60.2(6) . . . . ?
C5A C6A C7A C8A 1.6(11) . . . . ?
C5A C6A C7A C12A -174.4(9) . . . . ?
C5B C4B C8B Ir1 -63.9(14) . . . . ?
C5B C4B C8B C7B 0(2) . . . . ?
C5B C4B C8B C13B 176(2) . . . . ?
C5B C6B C7B Ir1 61.4(15) . . . . ?
C5B C6B C7B C8B 3(3) . . . . ?
C5B C6B C7B C12B -171(2) . . . . ?
C6A C7A C8A Ir1 60.3(7) . . . . ?
C6A C7A C8A C4A -1.9(10) . . . . ?
C6A C7A C8A C13A -178.6(9) . . . . ?
C6B C7B C8B Ir1 57.8(16) . . . . ?
C6B C7B C8B C4B -2(2) . . . . ?
C6B C7B C8B C13B -178(2) . . . . ?
C8A C4A C5A Ir1 63.9(6) . . . . ?
C8A C4A C5A C6A -0.5(10) . . . . ?
C8A C4A C5A C10A -175.8(9) . . . . ?
C8B C4B C5B Ir1 66.8(14) . . . . ?
C8B C4B C5B C6B 2(2) . . . . ?
C8B C4B C5B C10B -178(2) . . . . ?
C9A C4A C5A Ir1 -120.4(9) . . . . ?
C9A C4A C5A C6A 175.2(8) . . . . ?
C9A C4A C5A C10A -0.1(14) . . . . ?
C9A C4A C8A Ir1 120.1(8) . . . . ?
C9A C4A C8A C7A -174.3(8) . . . . ?
C9A C4A C8A C13A 2.3(14) . . . . ?
C9B C4B C5B Ir1 -118(2) . . . . ?
C9B C4B C5B C6B 177(2) . . . . ?
C9B C4B C5B C10B -3(4) . . . . ?
C9B C4B C8B Ir1 121(2) . . . . ?
C9B C4B C8B C7B -176(2) . . . . ?
C9B C4B C8B C13B 1(3) . . . . ?
C10A C5A C6A Ir1 -123.0(9) . . . . ?
C10A C5A C6A C7A 174.7(9) . . . . ?
C10A C5A C6A C11A -3.7(16) . . . . ?
C10B C5B C6B Ir1 -117(2) . . . . ?
C10B C5B C6B C7B 178(2) . . . . ?
C10B C5B C6B C11B 6(4) . . . . ?
C11A C6A C7A Ir1 -121.3(10) . . . . ?
C11A C6A C7A C8A -179.9(9) . . . . ?
C11A C6A C7A C12A 4.0(16) . . . . ?
C11B C6B C7B Ir1 -125(2) . . . . ?
C11B C6B C7B C8B 176.2(19) . . . . ?
C11B C6B C7B C12B 2(4) . . . . ?
C12A C7A C8A Ir1 -123.9(10) . . . . ?
C12A C7A C8A C4A 173.9(10) . . . . ?
C12A C7A C8A C13A -2.8(16) . . . . ?
C12B C7B C8B Ir1 -128(2) . . . . ?
C12B C7B C8B C4B 173(2) . . . . ?
C12B C7B C8B C13B -3(4) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id ZD067
_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 1.612
_oxdiff_exptl_absorpt_empirical_full_min 0.766
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zd225_2
_database_code_depnum_ccdc_archive 'CCDC 2410543'
loop_
_audit_author_name
_audit_author_address
'Erwann Jeanneau'
;universite Claude Bernard Lyon
France
;
_audit_update_record             
;
2024-12-16 deposited with the CCDC.	2025-07-16 downloaded from the CCDC.
;
_audit_creation_date             2024-06-28
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H45 Ir Mo N4 O2'
_chemical_formula_sum            'C24 H45 Ir Mo N4 O2'
_chemical_formula_weight         709.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Mo Ir C H N O'
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'
Mo Mo -1.6832 0.6857 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   10.3416(2)
_cell_length_b                   18.4312(4)
_cell_length_c                   14.9177(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.443(2)
_cell_angle_gamma                90
_cell_volume                     2753.56(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    51684
_cell_measurement_temperature    100.0(4)
_cell_measurement_theta_max      29.8340
_cell_measurement_theta_min      2.4230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.309
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.450
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.124a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -2 1 0.0691
-2 2 -1 0.0789
0 1 1 0.0638
0 -1 -1 0.0923
0 -1 0 0.0553
0 1 0 0.0320
1 2 1 0.0504
2 -1 2 0.0722
-1 0 -1 0.0838
-1 -2 -1 0.0818
5 -23 -9 0.0804
-2 -2 -1 0.0836
2 2 1 0.0551
0 -2 1 0.0698
-6 -23 5 0.0789
2 21 -13 0.0901
-11 -14 12 0.1023
2 0 1 0.0619
-1 0 1 0.1046
-1 -7 20 0.0818
-1 1 -2 0.0911
6 5 -20 0.1135
1 -1 -2 0.0857
-1 1 2 0.0840

_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.087
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
2.0000 -2.0000 1.0000 0.0247 0.0471 0.1705
-2.0000 2.0000 -1.0000 -0.0247 -0.0471 -0.1705
-0.0000 1.0000 1.0000 -0.0393 -0.0420 0.0242
0.0000 -1.0000 -1.0000 0.0393 0.0420 -0.0242
-0.0000 -1.0000 0.0000 0.0364 0.0070 0.0102
0.0000 1.0000 -0.0000 -0.0364 -0.0070 -0.0102
1.0000 2.0000 1.0000 -0.0984 -0.0150 0.0720
2.0000 -1.0000 2.0000 -0.0146 0.0052 0.1947
-1.0000 0.0000 -1.0000 0.0255 0.0009 -0.0923
-1.0000 -2.0000 -1.0000 0.0984 0.0150 -0.0720
5.1480 -22.7682 -8.5256 0.7374 0.6329 0.2361
-2.0000 -2.0000 -1.0000 0.1210 -0.0190 -0.1298
2.0000 2.0000 1.0000 -0.1210 0.0190 0.1298
-0.0000 -2.0000 1.0000 0.0700 -0.0208 0.0547
-6.4365 -23.0659 5.0173 0.9722 -0.2317 0.0342
2.0673 20.8198 -12.5916 -0.7698 0.3634 -0.5247
-10.9246 -13.9831 11.8004 0.7236 -0.6850 -0.0846
2.0000 -0.0000 1.0000 -0.0482 0.0331 0.1501
-1.0000 0.0000 1.0000 0.0198 -0.0689 -0.0235
-1.2569 -6.5677 20.0859 0.2107 -0.6979 0.6845
-1.0000 1.0000 -2.0000 -0.0081 0.0288 -0.1368
5.5945 5.2292 -20.3755 -0.2594 0.8648 -0.4298
1.0000 -1.0000 -2.0000 0.0195 0.1109 -0.0007
-1.0000 1.0000 2.0000 -0.0195 -0.1109 0.0007

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            119373
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.940
_diffrn_reflns_theta_min         2.314
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  55.00   0.50   18.00    --   10.72-105.00 140.00  116
  2  ω    -94.00 -40.00   0.50   18.00    --  -10.09 -19.00 -90.00  108
  3  ω    -94.00 -40.00   0.50   18.00    --  -10.09 -19.00 -30.00  108
  4  ω    -94.00 -40.00   0.50   18.00    --  -10.09 -19.00  30.00  108
  5  ω    -73.00 -39.00   0.50   18.00    --  -10.09 137.00 -33.28   68
  6  ω      8.00  43.00   0.50   18.00    --  -10.09-122.00 127.25   70
  7  ω    -73.00 -38.00   0.50   18.00    --  -10.09 136.00  99.36   70
  8  ω    -73.00 -40.00   0.50   18.00    --   10.72 -19.00 150.00   66
  9  ω     -7.00  38.00   0.50   18.00    --   10.72  57.00   0.00   90
 10  ω    -73.00 -40.00   0.50   18.00    --   10.72 -19.00-150.00   66
 11  ω    -73.00 -40.00   0.50   18.00    --   10.72 -19.00-180.00   66
 12  ω    -73.00 -40.00   0.50   18.00    --   10.72 -19.00 -60.00   66
 13  ω    -59.00  24.00   0.50   18.00    --   10.72 -57.00  30.00  166
 14  ω    -73.00 -40.00   0.50   18.00    --   10.72 -19.00-120.00   66
 15  ω     -7.00  38.00   0.50   18.00    --   10.72  57.00-180.00   90
 16  ω    -59.00  24.00   0.50   18.00    --   10.72 -57.00  30.00  166
 17  ω    -73.00 -40.00   0.50   18.00    --   10.72 -19.00 -90.00   66
 18  ω     -7.00  38.00   0.50   18.00    --   10.72  57.00 -60.00   90
 19  ω    -94.00 -40.00   0.50   18.00    --  -10.09 -19.00 150.00  108
 20  ω    -67.00 -32.00   0.50   18.00    --  -10.09 126.00 -62.34   70
 21  ω    -28.00  38.00   0.50   18.00    --  -10.09  57.00 -30.00  132
 22  ω    -73.00 -38.00   0.50   18.00    --  -10.09 136.00   8.97   70
 23  ω     13.00  49.00   0.50   18.00    --  -10.09-130.00 161.35   72
 24  ω    -68.00 -33.00   0.50   18.00    --  -10.09 128.00-173.40   70
 25  ω    -67.00 -32.00   0.50   18.00    --  -10.09 126.00-131.28   70
 26  ω     -7.00  38.00   0.50   18.00    --   10.72  57.00 120.00   90
 27  ω    -73.00 -40.00   0.50   18.00    --   10.72 -19.00   0.00   66
 28  ω     -3.00  55.00   0.50   18.00    --   10.72-105.00 -25.69  116
 29  ω    -73.00 -40.00   0.50   18.00    --   10.72 -19.00 120.00   66
 30  ω     -7.00  38.00   0.50   18.00    --   10.72  57.00-120.00   90
 31  ω    -73.00 -40.00   0.50   18.00    --   10.72 -19.00  90.00   66
 32  ω    -73.00 -40.00   0.50   18.00    --   10.72 -19.00 -30.00   66
 33  ω    -67.00 -32.00   0.50   18.00    --  -10.09 126.00 102.41   70
 34  ω    -28.00  38.00   0.50   18.00    --  -10.09  57.00  90.00  132
 35  ω    -94.00 -40.00   0.50   18.00    --  -10.09 -19.00  60.00  108
 36  ω    -94.00 -40.00   0.50   18.00    --  -10.09 -19.00 -60.00  108
 37  ω    -94.00 -63.00   0.50   18.00    --  -10.09 -19.00 120.00   62
 38  ω     -7.00  51.00   0.50   18.00    --   10.72 -99.00-120.00  116
;
_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      -0.0226564000
_diffrn_orient_matrix_UB_12      -0.0364443000
_diffrn_orient_matrix_UB_13      -0.0028428000
_diffrn_orient_matrix_UB_21      0.0339967000
_diffrn_orient_matrix_UB_22      -0.0070359000
_diffrn_orient_matrix_UB_23      -0.0349165000
_diffrn_orient_matrix_UB_31      0.0578834000
_diffrn_orient_matrix_UB_32      -0.0101550000
_diffrn_orient_matrix_UB_33      0.0343824000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6502
_reflns_number_total             7504
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.124a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.125a 64-bit (release 04-06-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.124a (Rigaku OD, 2024)'
_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)'
_refine_diff_density_max         1.447
_refine_diff_density_min         -2.891
_refine_diff_density_rms         0.217
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         7504
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.253
_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)+39.0068P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1010
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.74241(2) 0.74939(2) 0.47439(2) 0.01204(6) Uani 1 1 d . . . . .
Mo1 Mo 0.53029(5) 0.69188(3) 0.36125(3) 0.01142(10) Uani 1 1 d . . . . .
O1 O 0.5148(5) 0.6997(3) 0.2429(3) 0.0198(10) Uani 1 1 d . . . . .
O2 O 0.2361(5) 0.6046(3) 0.4562(3) 0.0304(13) Uani 1 1 d . . . . .
N1 N 0.4543(5) 0.6532(3) 0.4901(4) 0.0150(10) Uani 1 1 d . . . . .
N2 N 0.3569(5) 0.6216(3) 0.3435(4) 0.0148(10) Uani 1 1 d . . . . .
N3 N 0.5549(6) 0.7848(3) 0.4112(4) 0.0177(11) Uani 1 1 d . . . . .
N4 N 0.7764(6) 0.5938(3) 0.4009(4) 0.0205(12) Uani 1 1 d . . . . .
C1 C 0.4199(7) 0.7073(4) 0.5527(5) 0.0221(14) Uani 1 1 d . . . . .
H1A H 0.501797 0.729672 0.589826 0.033 Uiso 1 1 calc R U . . .
H1B H 0.372191 0.683550 0.593694 0.033 Uiso 1 1 calc R U . . .
H1C H 0.362820 0.744746 0.516231 0.033 Uiso 1 1 calc R U . . .
C2 C 0.5367(7) 0.5960(4) 0.5469(5) 0.0214(14) Uani 1 1 d . . . . .
H2A H 0.557822 0.558468 0.506162 0.032 Uiso 1 1 calc R U . . .
H2B H 0.487183 0.574273 0.588172 0.032 Uiso 1 1 calc R U . . .
H2C H 0.619771 0.617402 0.583784 0.032 Uiso 1 1 calc R U . . .
C3 C 0.3339(6) 0.6224(4) 0.4276(4) 0.0170(13) Uani 1 1 d . . . . .
C4 C 0.2520(6) 0.5942(4) 0.2636(4) 0.0184(13) Uani 1 1 d . . . . .
C5 C 0.3068(8) 0.5887(5) 0.1782(5) 0.0282(16) Uani 1 1 d . . . . .
H5A H 0.333198 0.636983 0.161808 0.042 Uiso 1 1 calc R U . . .
H5B H 0.237896 0.568969 0.126525 0.042 Uiso 1 1 calc R U . . .
H5C H 0.384754 0.556505 0.191303 0.042 Uiso 1 1 calc R U . . .
C6 C 0.2052(7) 0.5185(4) 0.2843(5) 0.0236(15) Uani 1 1 d . . . . .
H6A H 0.281116 0.484917 0.296469 0.035 Uiso 1 1 calc R U . . .
H6B H 0.136233 0.501244 0.230908 0.035 Uiso 1 1 calc R U . . .
H6C H 0.168399 0.520840 0.338725 0.035 Uiso 1 1 calc R U . . .
C7 C 0.1346(7) 0.6471(4) 0.2435(5) 0.0279(16) Uani 1 1 d . . . . .
H7A H 0.104207 0.654801 0.299985 0.042 Uiso 1 1 calc R U . . .
H7B H 0.061317 0.626979 0.195112 0.042 Uiso 1 1 calc R U . . .
H7C H 0.162951 0.693501 0.222581 0.042 Uiso 1 1 calc R U . . .
C8 C 0.4913(7) 0.8535(4) 0.3756(5) 0.0212(14) Uani 1 1 d . . . . .
C9 C 0.3461(7) 0.8382(4) 0.3225(5) 0.0245(15) Uani 1 1 d . . . . .
H9A H 0.345348 0.805270 0.270837 0.037 Uiso 1 1 calc R U . . .
H9B H 0.302286 0.883888 0.298571 0.037 Uiso 1 1 calc R U . . .
H9C H 0.298124 0.815780 0.364332 0.037 Uiso 1 1 calc R U . . .
C10 C 0.4944(9) 0.9078(5) 0.4509(6) 0.038(2) Uani 1 1 d . . . . .
H10A H 0.452232 0.886871 0.497007 0.058 Uiso 1 1 calc R U . . .
H10B H 0.445674 0.951505 0.424375 0.058 Uiso 1 1 calc R U . . .
H10C H 0.587195 0.920449 0.480619 0.058 Uiso 1 1 calc R U . . .
C11 C 0.5647(8) 0.8832(5) 0.3050(6) 0.0324(18) Uani 1 1 d . . . . .
H11A H 0.654197 0.899539 0.337750 0.049 Uiso 1 1 calc R U . . .
H11B H 0.514400 0.924074 0.271370 0.049 Uiso 1 1 calc R U . . .
H11C H 0.572126 0.844779 0.261147 0.049 Uiso 1 1 calc R U . . .
C12 C 0.7109(6) 0.6541(3) 0.4143(4) 0.0143(12) Uani 1 1 d . . . . .
C13 C 0.9187(7) 0.5906(5) 0.4075(6) 0.0297(17) Uani 1 1 d . . . . .
H13A H 0.961190 0.556903 0.456911 0.045 Uiso 1 1 calc R U . . .
H13B H 0.957639 0.639006 0.421473 0.045 Uiso 1 1 calc R U . . .
H13C H 0.933384 0.573678 0.348515 0.045 Uiso 1 1 calc R U . . .
C14 C 0.7039(7) 0.5293(4) 0.3599(5) 0.0229(14) Uani 1 1 d . . . . .
H14A H 0.719975 0.520684 0.298769 0.034 Uiso 1 1 calc R U . . .
H14B H 0.608119 0.536413 0.353535 0.034 Uiso 1 1 calc R U . . .
H14C H 0.734790 0.487315 0.399869 0.034 Uiso 1 1 calc R U . . .
C15 C 0.9576(6) 0.7807(4) 0.5144(5) 0.0181(13) Uani 1 1 d . . . . .
C16 C 0.9342(7) 0.7289(4) 0.5791(5) 0.0194(13) Uani 1 1 d . . . . .
C17 C 0.8414(7) 0.7593(4) 0.6257(4) 0.0201(13) Uani 1 1 d . . . . .
C18 C 0.8108(6) 0.8299(4) 0.5930(5) 0.0210(14) Uani 1 1 d . . . . .
C19 C 0.8807(7) 0.8445(4) 0.5218(5) 0.0230(15) Uani 1 1 d . . . . .
C20 C 1.0620(7) 0.7788(5) 0.4605(5) 0.0291(17) Uani 1 1 d . . . . .
H20A H 1.092022 0.728670 0.456780 0.044 Uiso 1 1 calc R U . . .
H20B H 1.138055 0.808948 0.491489 0.044 Uiso 1 1 calc R U . . .
H20C H 1.024246 0.797400 0.397869 0.044 Uiso 1 1 calc R U . . .
C21 C 1.0099(8) 0.6590(5) 0.6104(5) 0.0298(17) Uani 1 1 d . . . . .
H21A H 0.946947 0.618376 0.601996 0.045 Uiso 1 1 calc R U . . .
H21B H 1.057102 0.662953 0.675875 0.045 Uiso 1 1 calc R U . . .
H21C H 1.074650 0.650627 0.573373 0.045 Uiso 1 1 calc R U . . .
C22 C 0.8023(8) 0.7262(5) 0.7070(5) 0.0286(16) Uani 1 1 d . . . . .
H22A H 0.713550 0.743683 0.709041 0.043 Uiso 1 1 calc R U . . .
H22B H 0.867398 0.739942 0.764273 0.043 Uiso 1 1 calc R U . . .
H22C H 0.800278 0.673197 0.700921 0.043 Uiso 1 1 calc R U . . .
C23 C 0.7377(8) 0.8823(5) 0.6401(6) 0.0337(18) Uani 1 1 d . . . . .
H23A H 0.732621 0.929770 0.609766 0.051 Uiso 1 1 calc R U . . .
H23B H 0.785681 0.887122 0.705330 0.051 Uiso 1 1 calc R U . . .
H23C H 0.647311 0.864200 0.635825 0.051 Uiso 1 1 calc R U . . .
C24 C 0.8943(9) 0.9154(4) 0.4787(6) 0.038(2) Uani 1 1 d . . . . .
H24A H 0.909245 0.907576 0.417059 0.056 Uiso 1 1 calc R U . . .
H24B H 0.970172 0.941862 0.517266 0.056 Uiso 1 1 calc R U . . .
H24C H 0.812411 0.943682 0.473064 0.056 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Mo1 2.6339(6) . ?
Ir1 N3 2.041(5) . ?
Ir1 C12 1.962(6) . ?
Ir1 C15 2.231(6) . ?
Ir1 C16 2.230(7) . ?
Ir1 C17 2.241(6) . ?
Ir1 C18 2.283(7) . ?
Ir1 C19 2.261(7) . ?
Mo1 O1 1.738(4) . ?
Mo1 N1 2.361(5) . ?
Mo1 N2 2.174(5) . ?
Mo1 N3 1.859(6) . ?
Mo1 C12 1.966(6) . ?
O2 C3 1.236(8) . ?
N1 C1 1.469(8) . ?
N1 C2 1.482(8) . ?
N1 C3 1.470(8) . ?
N2 C3 1.333(8) . ?
N2 C4 1.487(8) . ?
N3 C8 1.465(8) . ?
N4 C12 1.343(8) . ?
N4 C13 1.451(9) . ?
N4 C14 1.456(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C4 C5 1.522(10) . ?
C4 C6 1.533(10) . ?
C4 C7 1.527(10) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.539(9) . ?
C8 C10 1.499(11) . ?
C8 C11 1.544(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 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 1.421(10) . ?
C15 C19 1.439(10) . ?
C15 C20 1.499(9) . ?
C16 C17 1.432(9) . ?
C16 C21 1.519(10) . ?
C17 C18 1.398(10) . ?
C17 C22 1.502(10) . ?
C18 C19 1.451(10) . ?
C18 C23 1.503(10) . ?
C19 C24 1.479(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_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
N3 Ir1 Mo1 44.67(16) . . ?
N3 Ir1 C15 144.1(2) . . ?
N3 Ir1 C16 162.7(2) . . ?
N3 Ir1 C17 125.6(2) . . ?
N3 Ir1 C18 103.0(2) . . ?
N3 Ir1 C19 110.5(2) . . ?
C12 Ir1 Mo1 47.94(18) . . ?
C12 Ir1 N3 92.6(2) . . ?
C12 Ir1 C15 113.2(3) . . ?
C12 Ir1 C16 100.7(2) . . ?
C12 Ir1 C17 121.0(3) . . ?
C12 Ir1 C18 157.0(3) . . ?
C12 Ir1 C19 149.0(3) . . ?
C15 Ir1 Mo1 153.02(17) . . ?
C15 Ir1 C17 62.3(2) . . ?
C15 Ir1 C18 61.9(2) . . ?
C15 Ir1 C19 37.4(3) . . ?
C16 Ir1 Mo1 146.51(17) . . ?
C16 Ir1 C15 37.2(2) . . ?
C16 Ir1 C17 37.4(2) . . ?
C16 Ir1 C18 61.2(2) . . ?
C16 Ir1 C19 61.9(2) . . ?
C17 Ir1 Mo1 140.92(18) . . ?
C17 Ir1 C18 36.0(3) . . ?
C17 Ir1 C19 61.8(3) . . ?
C18 Ir1 Mo1 143.69(17) . . ?
C19 Ir1 Mo1 150.82(18) . . ?
C19 Ir1 C18 37.2(3) . . ?
O1 Mo1 Ir1 117.93(16) . . ?
O1 Mo1 N1 152.5(2) . . ?
O1 Mo1 N2 93.5(2) . . ?
O1 Mo1 N3 107.4(2) . . ?
O1 Mo1 C12 106.0(2) . . ?
N1 Mo1 Ir1 89.60(13) . . ?
N2 Mo1 Ir1 147.94(14) . . ?
N2 Mo1 N1 59.13(18) . . ?
N3 Mo1 Ir1 50.49(17) . . ?
N3 Mo1 N1 89.5(2) . . ?
N3 Mo1 N2 128.6(2) . . ?
N3 Mo1 C12 98.3(3) . . ?
C12 Mo1 Ir1 47.82(18) . . ?
C12 Mo1 N1 92.4(2) . . ?
C12 Mo1 N2 120.7(2) . . ?
C1 N1 Mo1 119.7(4) . . ?
C1 N1 C2 108.4(5) . . ?
C1 N1 C3 111.4(5) . . ?
C2 N1 Mo1 114.8(4) . . ?
C3 N1 Mo1 90.1(3) . . ?
C3 N1 C2 111.3(5) . . ?
C3 N2 Mo1 102.4(4) . . ?
C3 N2 C4 119.5(5) . . ?
C4 N2 Mo1 135.6(4) . . ?
Mo1 N3 Ir1 84.8(2) . . ?
C8 N3 Ir1 137.1(4) . . ?
C8 N3 Mo1 130.3(4) . . ?
C12 N4 C13 124.3(6) . . ?
C12 N4 C14 120.8(6) . . ?
C13 N4 C14 113.8(6) . . ?
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 . . ?
O2 C3 N1 121.3(6) . . ?
O2 C3 N2 132.4(6) . . ?
N2 C3 N1 106.2(5) . . ?
N2 C4 C5 110.1(5) . . ?
N2 C4 C6 110.6(5) . . ?
N2 C4 C7 109.0(5) . . ?
C5 C4 C6 108.1(6) . . ?
C5 C4 C7 108.8(6) . . ?
C7 C4 C6 110.2(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C9 108.7(6) . . ?
N3 C8 C10 112.5(6) . . ?
N3 C8 C11 107.5(6) . . ?
C9 C8 C11 107.3(6) . . ?
C10 C8 C9 110.1(6) . . ?
C10 C8 C11 110.6(7) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Ir1 C12 Mo1 84.2(2) . . ?
N4 C12 Ir1 141.0(5) . . ?
N4 C12 Mo1 134.2(5) . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 Ir1 71.3(4) . . ?
C16 C15 C19 107.8(6) . . ?
C16 C15 C20 128.0(7) . . ?
C19 C15 Ir1 72.5(4) . . ?
C19 C15 C20 123.2(7) . . ?
C20 C15 Ir1 130.8(5) . . ?
C15 C16 Ir1 71.5(4) . . ?
C15 C16 C17 108.4(6) . . ?
C15 C16 C21 128.0(6) . . ?
C17 C16 Ir1 71.8(4) . . ?
C17 C16 C21 122.7(6) . . ?
C21 C16 Ir1 131.2(5) . . ?
C16 C17 Ir1 70.9(4) . . ?
C16 C17 C22 125.5(7) . . ?
C18 C17 Ir1 73.6(4) . . ?
C18 C17 C16 108.4(6) . . ?
C18 C17 C22 125.3(6) . . ?
C22 C17 Ir1 129.3(5) . . ?
C17 C18 Ir1 70.4(4) . . ?
C17 C18 C19 108.5(6) . . ?
C17 C18 C23 122.1(7) . . ?
C19 C18 Ir1 70.6(4) . . ?
C19 C18 C23 128.5(7) . . ?
C23 C18 Ir1 133.3(5) . . ?
C15 C19 Ir1 70.2(4) . . ?
C15 C19 C18 106.9(6) . . ?
C15 C19 C24 125.0(7) . . ?
C18 C19 Ir1 72.2(4) . . ?
C18 C19 C24 127.0(7) . . ?
C24 C19 Ir1 132.1(5) . . ?
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_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 Mo1 N3 C8 152.7(7) . . . . ?
Ir1 N3 C8 C9 171.6(5) . . . . ?
Ir1 N3 C8 C10 -66.3(9) . . . . ?
Ir1 N3 C8 C11 55.8(8) . . . . ?
Ir1 C15 C16 C17 -62.7(5) . . . . ?
Ir1 C15 C16 C21 128.3(7) . . . . ?
Ir1 C15 C19 C18 63.3(4) . . . . ?
Ir1 C15 C19 C24 -128.1(7) . . . . ?
Ir1 C16 C17 C18 -64.5(5) . . . . ?
Ir1 C16 C17 C22 125.2(7) . . . . ?
Ir1 C17 C18 C19 -60.6(5) . . . . ?
Ir1 C17 C18 C23 129.4(6) . . . . ?
Ir1 C18 C19 C15 -62.0(4) . . . . ?
Ir1 C18 C19 C24 129.7(7) . . . . ?
Mo1 N1 C3 O2 -165.6(6) . . . . ?
Mo1 N1 C3 N2 12.8(5) . . . . ?
Mo1 N2 C3 O2 163.9(8) . . . . ?
Mo1 N2 C3 N1 -14.2(6) . . . . ?
Mo1 N2 C4 C5 29.2(9) . . . . ?
Mo1 N2 C4 C6 148.5(5) . . . . ?
Mo1 N2 C4 C7 -90.1(7) . . . . ?
Mo1 N3 C8 C9 33.7(8) . . . . ?
Mo1 N3 C8 C10 155.9(6) . . . . ?
Mo1 N3 C8 C11 -82.1(7) . . . . ?
O1 Mo1 N3 Ir1 -112.2(2) . . . . ?
O1 Mo1 N3 C8 40.5(6) . . . . ?
N1 Mo1 N3 Ir1 89.88(19) . . . . ?
N1 Mo1 N3 C8 -117.4(6) . . . . ?
N2 Mo1 N3 Ir1 138.4(2) . . . . ?
N2 Mo1 N3 C8 -68.9(6) . . . . ?
C1 N1 C3 O2 -43.4(9) . . . . ?
C1 N1 C3 N2 134.9(6) . . . . ?
C2 N1 C3 O2 77.6(8) . . . . ?
C2 N1 C3 N2 -104.0(6) . . . . ?
C3 N2 C4 C5 -172.2(6) . . . . ?
C3 N2 C4 C6 -52.9(8) . . . . ?
C3 N2 C4 C7 68.4(8) . . . . ?
C4 N2 C3 O2 -1.0(12) . . . . ?
C4 N2 C3 N1 -179.1(5) . . . . ?
C12 Mo1 N3 Ir1 -2.5(2) . . . . ?
C12 Mo1 N3 C8 150.3(6) . . . . ?
C13 N4 C12 Ir1 -21.7(12) . . . . ?
C13 N4 C12 Mo1 146.6(6) . . . . ?
C14 N4 C12 Ir1 171.0(6) . . . . ?
C14 N4 C12 Mo1 -20.7(10) . . . . ?
C15 C16 C17 Ir1 62.5(5) . . . . ?
C15 C16 C17 C18 -2.0(7) . . . . ?
C15 C16 C17 C22 -172.3(6) . . . . ?
C16 C15 C19 Ir1 -63.0(4) . . . . ?
C16 C15 C19 C18 0.2(7) . . . . ?
C16 C15 C19 C24 168.9(7) . . . . ?
C16 C17 C18 Ir1 62.8(4) . . . . ?
C16 C17 C18 C19 2.2(7) . . . . ?
C16 C17 C18 C23 -167.8(6) . . . . ?
C17 C18 C19 Ir1 60.5(5) . . . . ?
C17 C18 C19 C15 -1.5(7) . . . . ?
C17 C18 C19 C24 -169.8(7) . . . . ?
C19 C15 C16 Ir1 63.8(4) . . . . ?
C19 C15 C16 C17 1.1(7) . . . . ?
C19 C15 C16 C21 -167.9(6) . . . . ?
C20 C15 C16 Ir1 -127.8(7) . . . . ?
C20 C15 C16 C17 169.6(6) . . . . ?
C20 C15 C16 C21 0.6(11) . . . . ?
C20 C15 C19 Ir1 127.8(6) . . . . ?
C20 C15 C19 C18 -168.9(6) . . . . ?
C20 C15 C19 C24 -0.3(11) . . . . ?
C21 C16 C17 Ir1 -127.8(6) . . . . ?
C21 C16 C17 C18 167.7(6) . . . . ?
C21 C16 C17 C22 -2.6(10) . . . . ?
C22 C17 C18 Ir1 -126.9(7) . . . . ?
C22 C17 C18 C19 172.5(6) . . . . ?
C22 C17 C18 C23 2.5(11) . . . . ?
C23 C18 C19 Ir1 -130.4(7) . . . . ?
C23 C18 C19 C15 167.6(7) . . . . ?
C23 C18 C19 C24 -0.7(12) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id ZD225
_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 3.708
_oxdiff_exptl_absorpt_empirical_full_min 0.464
