# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_M2
_database_code_depnum_ccdc_archive 'CCDC 2527097'
loop_
_audit_author_name
_audit_author_address
'Akiko Sekine'
;Institute of Science Tokyo
Japan
;
_audit_update_record             
;
2026-01-30 deposited with the CCDC.	2026-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            Ir(tpy)2_Br3_2H2O
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H22 Ir N6, 3(Br), 2(H2 O)'
_chemical_formula_sum            'C30 H26 Br3 Ir N6 O2'
_chemical_formula_weight         934.50

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'
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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   9.72848(19)
_cell_length_b                   16.4054(3)
_cell_length_c                   18.5653(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2963.01(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    19215
_cell_measurement_theta_min      2.6530
_cell_measurement_theta_max      29.6620

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.095
_exptl_crystal_F_000             1784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.125
_exptl_absorpt_coefficient_mu    8.592
_shelx_estimated_absorpt_T_min   0.203
_shelx_estimated_absorpt_T_max   0.413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.51025
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.105a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'Rotating anode with PhotonJet-R/DW X-ray optics'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            41794
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.483
_diffrn_reflns_theta_max         29.580
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7279
_reflns_number_gt                6144
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.848
_reflns_Friedel_fraction_max     0.828
_reflns_Friedel_fraction_full    0.995

_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.
;

_computing_data_collection       
'CrysAlisPro system (CCD 44.105a 64-bit (release 14-04-2025))'
_computing_cell_refinement       'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0205P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2550 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(6)
_chemical_absolute_configuration ...
_refine_ls_number_reflns         7279
_refine_ls_number_parameters     391
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0551
_refine_ls_wR_factor_gt          0.0525
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.67976(2) 0.49931(2) 0.50227(2) 0.01342(6) Uani 1 1 d . . . . .
N2 N 0.5376(6) 0.5000(2) 0.5835(3) 0.0164(14) Uani 1 1 d . . . . .
N3 N 0.6602(4) 0.3809(3) 0.5187(3) 0.0178(12) Uani 1 1 d . . . . .
C9 C 0.3951(7) 0.5570(4) 0.6753(4) 0.0282(16) Uani 1 1 d . . . . .
H9 H 0.361357 0.604268 0.699063 0.034 Uiso 1 1 calc R U . . .
C10 C 0.3556(7) 0.4799(4) 0.6978(4) 0.0246(15) Uani 1 1 d . . . . .
H10 H 0.293384 0.473400 0.736781 0.029 Uiso 1 1 calc R U . . .
C11 C 0.4085(6) 0.4125(4) 0.6624(3) 0.0222(13) Uani 1 1 d . . . . .
H11 H 0.382722 0.359141 0.676957 0.027 Uiso 1 1 calc R U . . .
C12 C 0.4986(6) 0.4232(3) 0.6059(3) 0.0168(12) Uani 1 1 d . . . . .
C13 C 0.5682(5) 0.3553(3) 0.5683(3) 0.0171(12) Uani 1 1 d . . . . .
N5 N 0.5383(5) 0.5145(3) 0.4207(3) 0.0155(12) Uani 1 1 d . . . . .
C31 C 0.7817(6) 0.7453(3) 0.5247(3) 0.0226(14) Uani 1 1 d . . . . .
H31 H 0.840284 0.776535 0.554941 0.027 Uiso 1 1 calc R U . . .
N7 N 0.8299(5) 0.5272(3) 0.5752(3) 0.0158(10) Uani 1 1 d . . . . .
C30 C 0.6956(6) 0.7836(4) 0.4756(3) 0.0241(14) Uani 1 1 d . . . . .
H30 H 0.696382 0.841305 0.471501 0.029 Uiso 1 1 calc R U . . .
N6 N 0.6935(4) 0.6183(3) 0.4868(2) 0.0148(11) Uani 1 1 d . . . . .
C34 C 0.9632(5) 0.6363(3) 0.6233(3) 0.0191(12) Uani 1 1 d . . . . .
H34 H 0.984038 0.692819 0.625218 0.023 Uiso 1 1 calc R U . . .
C27 C 0.5227(6) 0.5946(3) 0.4003(3) 0.0162(12) Uani 1 1 d . . . . .
C28 C 0.6074(5) 0.6539(3) 0.4390(3) 0.0173(12) Uani 1 1 d . . . . .
C29 C 0.6089(6) 0.7381(3) 0.4327(3) 0.0209(13) Uani 1 1 d . . . . .
H29 H 0.550432 0.764396 0.398995 0.025 Uiso 1 1 calc R U . . .
N4 N 0.8238(4) 0.4560(3) 0.4311(3) 0.0168(11) Uani 1 1 d . . . . .
Br40 Br 0.67293(6) 0.71453(4) 0.71830(4) 0.02700(14) Uani 1 1 d . . . . .
O41 O 0.8249(5) 0.3104(3) 0.6985(3) 0.0366(12) Uani 1 1 d D . . . .
H43 H 0.773(5) 0.283(4) 0.724(3) 0.055 Uiso 1 1 d D U . . .
H44 H 0.896(4) 0.310(4) 0.725(3) 0.055 Uiso 1 1 d D U . . .
O42 O 0.6097(5) 0.3136(3) 0.3191(3) 0.0427(13) Uani 1 1 d D . . . .
H45 H 0.672(5) 0.285(4) 0.295(4) 0.064 Uiso 1 1 d D U . . .
H46 H 0.536(4) 0.315(4) 0.295(4) 0.064 Uiso 1 1 d D U . . .
C32 C 0.7811(6) 0.6611(3) 0.5291(3) 0.0177(12) Uani 1 1 d . . . . .
C33 C 0.8629(5) 0.6084(3) 0.5773(3) 0.0160(12) Uani 1 1 d . . . . .
C8 C 0.4843(6) 0.5639(3) 0.6179(3) 0.0209(14) Uani 1 1 d . . . . .
H8 H 0.509061 0.616956 0.602115 0.025 Uiso 1 1 calc R U . . .
C17 C 0.7397(5) 0.3292(3) 0.4793(3) 0.0173(12) Uani 1 1 d . . . . .
C18 C 0.8347(5) 0.3727(3) 0.4305(3) 0.0170(12) Uani 1 1 d . . . . .
C19 C 0.9299(6) 0.3355(4) 0.3869(3) 0.0224(13) Uani 1 1 d . . . . .
H19 H 0.936042 0.277744 0.386109 0.027 Uiso 1 1 calc R U . . .
C20 C 1.0163(6) 0.3809(4) 0.3443(3) 0.0265(14) Uani 1 1 d . . . . .
H20 H 1.081231 0.355012 0.313712 0.032 Uiso 1 1 calc R U . . .
C21 C 1.0070(6) 0.4645(4) 0.3468(3) 0.0253(14) Uani 1 1 d . . . . .
H21 H 1.067338 0.497263 0.318894 0.030 Uiso 1 1 calc R U . . .
C22 C 0.9080(8) 0.5006(3) 0.3909(4) 0.0201(15) Uani 1 1 d . . . . .
H22 H 0.900677 0.558346 0.392076 0.024 Uiso 1 1 calc R U . . .
C23 C 0.4681(6) 0.4567(4) 0.3858(3) 0.0193(13) Uani 1 1 d . . . . .
H23 H 0.478810 0.401564 0.400376 0.023 Uiso 1 1 calc R U . . .
C24 C 0.3807(6) 0.4741(4) 0.3293(3) 0.0220(14) Uani 1 1 d . . . . .
H24 H 0.333836 0.431585 0.304732 0.026 Uiso 1 1 calc R U . . .
C16 C 0.7248(6) 0.2459(3) 0.4894(4) 0.0234(14) Uani 1 1 d . . . . .
H16 H 0.778634 0.208540 0.462395 0.028 Uiso 1 1 calc R U . . .
C26 C 0.4339(6) 0.6150(4) 0.3452(3) 0.0213(13) Uani 1 1 d . . . . .
H26 H 0.421850 0.670540 0.332028 0.026 Uiso 1 1 calc R U . . .
C14 C 0.5508(6) 0.2721(3) 0.5791(3) 0.0239(14) Uani 1 1 d . . . . .
H14 H 0.485533 0.252733 0.613137 0.029 Uiso 1 1 calc R U . . .
C35 C 1.0331(6) 0.5823(4) 0.6664(3) 0.0235(13) Uani 1 1 d . . . . .
H35 H 1.104045 0.600991 0.697438 0.028 Uiso 1 1 calc R U . . .
C36 C 0.9993(7) 0.5005(3) 0.6641(4) 0.0246(16) Uani 1 1 d . . . . .
H36 H 1.045866 0.462368 0.693891 0.030 Uiso 1 1 calc R U . . .
C37 C 0.8984(6) 0.4753(4) 0.6185(3) 0.0189(13) Uani 1 1 d . . . . .
H37 H 0.875429 0.419014 0.617108 0.023 Uiso 1 1 calc R U . . .
Br38 Br 0.20294(6) 0.49313(3) 0.50108(9) 0.02465(12) Uani 1 1 d . . . . .
Br39 Br 0.87098(6) 0.67481(3) 0.28268(4) 0.02844(14) Uani 1 1 d . . . . .
C25 C 0.3625(6) 0.5548(4) 0.3091(3) 0.0224(14) Uani 1 1 d . . . . .
H25 H 0.301721 0.568464 0.270871 0.027 Uiso 1 1 calc R U . . .
C15 C 0.6298(6) 0.2179(4) 0.5398(3) 0.0259(14) Uani 1 1 d . . . . .
H15 H 0.619037 0.160935 0.547161 0.031 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 N3 1.976(5) . ?
Ir1 N6 1.978(4) . ?
Ir1 N7 2.043(5) . ?
Ir1 N2 2.046(6) . ?
Ir1 N4 2.053(5) . ?
Ir1 N5 2.061(6) . ?
N2 C8 1.332(7) . ?
N2 C12 1.380(7) . ?
N3 C13 1.351(7) . ?
N3 C17 1.360(7) . ?
C9 C8 1.379(9) . ?
C9 C10 1.386(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.479(8) . ?
C13 C14 1.389(7) . ?
N5 C23 1.337(8) . ?
N5 C27 1.376(7) . ?
C31 C32 1.383(7) . ?
C31 C30 1.389(8) . ?
C31 H31 0.9500 . ?
N7 C37 1.348(8) . ?
N7 C33 1.370(7) . ?
C30 C29 1.378(8) . ?
C30 H30 0.9500 . ?
N6 C28 1.353(7) . ?
N6 C32 1.356(7) . ?
C34 C33 1.374(7) . ?
C34 C35 1.374(8) . ?
C34 H34 0.9500 . ?
C27 C26 1.382(8) . ?
C27 C28 1.463(7) . ?
C28 C29 1.386(8) . ?
C29 H29 0.9500 . ?
N4 C22 1.329(8) . ?
N4 C18 1.371(7) . ?
O41 H43 0.83(3) . ?
O41 H44 0.85(3) . ?
O42 H45 0.88(3) . ?
O42 H46 0.84(3) . ?
C32 C33 1.477(8) . ?
C8 H8 0.9500 . ?
C17 C16 1.387(7) . ?
C17 C18 1.477(8) . ?
C18 C19 1.373(8) . ?
C19 C20 1.372(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.375(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(9) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.380(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(9) . ?
C24 H24 0.9500 . ?
C16 C15 1.393(9) . ?
C16 H16 0.9500 . ?
C26 C25 1.381(8) . ?
C26 H26 0.9500 . ?
C14 C15 1.384(8) . ?
C14 H14 0.9500 . ?
C35 C36 1.383(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.360(9) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C25 H25 0.9500 . ?
C15 H15 0.9500 . ?

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 N6 178.29(17) . . ?
N3 Ir1 N7 100.79(19) . . ?
N6 Ir1 N7 80.02(19) . . ?
N3 Ir1 N2 80.04(17) . . ?
N6 Ir1 N2 98.48(16) . . ?
N7 Ir1 N2 89.6(2) . . ?
N3 Ir1 N4 79.89(19) . . ?
N6 Ir1 N4 101.63(18) . . ?
N7 Ir1 N4 90.92(16) . . ?
N2 Ir1 N4 159.67(17) . . ?
N3 Ir1 N5 99.67(19) . . ?
N6 Ir1 N5 79.57(19) . . ?
N7 Ir1 N5 159.50(19) . . ?
N2 Ir1 N5 95.13(16) . . ?
N4 Ir1 N5 91.4(2) . . ?
C8 N2 C12 117.8(6) . . ?
C8 N2 Ir1 128.4(4) . . ?
C12 N2 Ir1 113.7(4) . . ?
C13 N3 C17 123.3(5) . . ?
C13 N3 Ir1 118.3(4) . . ?
C17 N3 Ir1 118.3(4) . . ?
C8 C9 C10 118.8(6) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C11 C10 C9 118.9(6) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C12 C11 C10 119.7(6) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 N2 121.3(6) . . ?
C11 C12 C13 123.7(5) . . ?
N2 C12 C13 114.9(5) . . ?
N3 C13 C14 119.0(5) . . ?
N3 C13 C12 113.0(5) . . ?
C14 C13 C12 128.0(5) . . ?
C23 N5 C27 119.2(5) . . ?
C23 N5 Ir1 127.7(4) . . ?
C27 N5 Ir1 113.0(4) . . ?
C32 C31 C30 119.2(6) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C37 N7 C33 118.7(5) . . ?
C37 N7 Ir1 127.4(4) . . ?
C33 N7 Ir1 113.9(4) . . ?
C29 C30 C31 120.2(6) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C28 N6 C32 123.1(5) . . ?
C28 N6 Ir1 118.7(4) . . ?
C32 N6 Ir1 118.0(4) . . ?
C33 C34 C35 119.9(5) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
N5 C27 C26 120.3(5) . . ?
N5 C27 C28 116.0(5) . . ?
C26 C27 C28 123.7(5) . . ?
N6 C28 C29 118.6(5) . . ?
N6 C28 C27 112.5(5) . . ?
C29 C28 C27 128.9(5) . . ?
C30 C29 C28 119.8(6) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C22 N4 C18 119.8(5) . . ?
C22 N4 Ir1 126.3(4) . . ?
C18 N4 Ir1 113.8(4) . . ?
H43 O41 H44 99(5) . . ?
H45 O42 H46 109(5) . . ?
N6 C32 C31 119.0(5) . . ?
N6 C32 C33 112.7(5) . . ?
C31 C32 C33 128.2(5) . . ?
N7 C33 C34 120.6(5) . . ?
N7 C33 C32 115.2(5) . . ?
C34 C33 C32 124.2(5) . . ?
N2 C8 C9 123.5(6) . . ?
N2 C8 H8 118.3 . . ?
C9 C8 H8 118.3 . . ?
N3 C17 C16 118.8(5) . . ?
N3 C17 C18 112.6(4) . . ?
C16 C17 C18 128.6(5) . . ?
N4 C18 C19 119.9(5) . . ?
N4 C18 C17 115.3(5) . . ?
C19 C18 C17 124.7(5) . . ?
C20 C19 C18 120.8(6) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 118.8(6) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C20 C21 C22 119.3(6) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
N4 C22 C21 121.4(5) . . ?
N4 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
N5 C23 C24 122.5(6) . . ?
N5 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C23 C24 C25 118.8(6) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C17 C16 C15 119.1(5) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C25 C26 C27 120.1(5) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C15 C14 C13 119.1(6) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C34 C35 C36 119.3(6) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C37 C36 C35 119.1(6) . . ?
C37 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
N7 C37 C36 122.4(6) . . ?
N7 C37 H37 118.8 . . ?
C36 C37 H37 118.8 . . ?
C26 C25 C24 119.1(6) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C14 C15 C16 120.7(5) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?

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
C8 C9 C10 C11 0.8(10) . . . . ?
C9 C10 C11 C12 0.0(10) . . . . ?
C10 C11 C12 N2 -0.1(9) . . . . ?
C10 C11 C12 C13 175.4(6) . . . . ?
C8 N2 C12 C11 -0.6(10) . . . . ?
Ir1 N2 C12 C11 177.0(5) . . . . ?
C8 N2 C12 C13 -176.4(5) . . . . ?
Ir1 N2 C12 C13 1.1(7) . . . . ?
C17 N3 C13 C14 -1.4(8) . . . . ?
Ir1 N3 C13 C14 178.4(4) . . . . ?
C17 N3 C13 C12 177.7(5) . . . . ?
Ir1 N3 C13 C12 -2.6(6) . . . . ?
C11 C12 C13 N3 -174.9(5) . . . . ?
N2 C12 C13 N3 0.8(7) . . . . ?
C11 C12 C13 C14 4.1(10) . . . . ?
N2 C12 C13 C14 179.8(6) . . . . ?
C32 C31 C30 C29 1.2(9) . . . . ?
C23 N5 C27 C26 1.0(8) . . . . ?
Ir1 N5 C27 C26 178.6(4) . . . . ?
C23 N5 C27 C28 -177.4(5) . . . . ?
Ir1 N5 C27 C28 0.1(6) . . . . ?
C32 N6 C28 C29 0.4(8) . . . . ?
Ir1 N6 C28 C29 174.5(4) . . . . ?
C32 N6 C28 C27 -179.5(5) . . . . ?
Ir1 N6 C28 C27 -5.4(6) . . . . ?
N5 C27 C28 N6 3.3(7) . . . . ?
C26 C27 C28 N6 -175.1(5) . . . . ?
N5 C27 C28 C29 -176.6(5) . . . . ?
C26 C27 C28 C29 5.0(9) . . . . ?
C31 C30 C29 C28 0.3(9) . . . . ?
N6 C28 C29 C30 -1.1(8) . . . . ?
C27 C28 C29 C30 178.7(6) . . . . ?
C28 N6 C32 C31 1.1(8) . . . . ?
Ir1 N6 C32 C31 -173.1(4) . . . . ?
C28 N6 C32 C33 179.2(5) . . . . ?
Ir1 N6 C32 C33 5.0(6) . . . . ?
C30 C31 C32 N6 -1.8(8) . . . . ?
C30 C31 C32 C33 -179.6(6) . . . . ?
C37 N7 C33 C34 -0.6(8) . . . . ?
Ir1 N7 C33 C34 -179.3(4) . . . . ?
C37 N7 C33 C32 -178.9(5) . . . . ?
Ir1 N7 C33 C32 2.3(6) . . . . ?
C35 C34 C33 N7 1.4(8) . . . . ?
C35 C34 C33 C32 179.6(5) . . . . ?
N6 C32 C33 N7 -4.7(7) . . . . ?
C31 C32 C33 N7 173.2(5) . . . . ?
N6 C32 C33 C34 177.0(5) . . . . ?
C31 C32 C33 C34 -5.1(9) . . . . ?
C12 N2 C8 C9 1.4(10) . . . . ?
Ir1 N2 C8 C9 -175.7(5) . . . . ?
C10 C9 C8 N2 -1.6(10) . . . . ?
C13 N3 C17 C16 1.0(8) . . . . ?
Ir1 N3 C17 C16 -178.7(4) . . . . ?
C13 N3 C17 C18 -178.3(5) . . . . ?
Ir1 N3 C17 C18 2.0(6) . . . . ?
C22 N4 C18 C19 -1.8(8) . . . . ?
Ir1 N4 C18 C19 -178.2(4) . . . . ?
C22 N4 C18 C17 177.7(5) . . . . ?
Ir1 N4 C18 C17 1.3(6) . . . . ?
N3 C17 C18 N4 -2.1(7) . . . . ?
C16 C17 C18 N4 178.7(5) . . . . ?
N3 C17 C18 C19 177.3(5) . . . . ?
C16 C17 C18 C19 -1.9(9) . . . . ?
N4 C18 C19 C20 0.9(8) . . . . ?
C17 C18 C19 C20 -178.5(5) . . . . ?
C18 C19 C20 C21 0.8(9) . . . . ?
C19 C20 C21 C22 -1.7(9) . . . . ?
C18 N4 C22 C21 0.9(9) . . . . ?
Ir1 N4 C22 C21 176.7(5) . . . . ?
C20 C21 C22 N4 0.9(10) . . . . ?
C27 N5 C23 C24 0.5(9) . . . . ?
Ir1 N5 C23 C24 -176.7(4) . . . . ?
N5 C23 C24 C25 -1.5(8) . . . . ?
N3 C17 C16 C15 -0.4(8) . . . . ?
C18 C17 C16 C15 178.8(5) . . . . ?
N5 C27 C26 C25 -1.5(9) . . . . ?
C28 C27 C26 C25 176.9(5) . . . . ?
N3 C13 C14 C15 1.1(8) . . . . ?
C12 C13 C14 C15 -177.8(6) . . . . ?
C33 C34 C35 C36 -1.5(9) . . . . ?
C34 C35 C36 C37 0.7(10) . . . . ?
C33 N7 C37 C36 -0.1(9) . . . . ?
Ir1 N7 C37 C36 178.4(5) . . . . ?
C35 C36 C37 N7 0.1(10) . . . . ?
C27 C26 C25 C24 0.4(8) . . . . ?
C23 C24 C25 C26 1.0(8) . . . . ?
C13 C14 C15 C16 -0.5(9) . . . . ?
C17 C16 C15 C14 0.2(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C9 H9 O42 0.95 2.62 3.410(8) 141.0 2_665 yes
C34 H34 Br40 0.95 2.95 3.642(5) 131.3 3_565 yes
C29 H29 Br39 0.95 2.95 3.894(6) 172.2 3_465 yes
O41 H43 Br39 0.83(3) 2.51(3) 3.320(4) 167(7) 4_645 yes
O41 H44 Br39 0.85(3) 2.52(3) 3.356(5) 168(6) 2_765 yes
O42 H45 Br40 0.88(3) 2.38(3) 3.258(5) 174(7) 4_644 yes
O42 H46 Br40 0.84(3) 2.53(3) 3.358(5) 167(6) 2_664 yes
C8 H8 Br40 0.95 3.12 3.598(6) 112.7 . yes
C19 H19 O42 0.95 2.58 3.261(8) 128.9 3 yes
C22 H22 Br39 0.95 2.80 3.511(6) 132.1 . yes
C23 H23 O42 0.95 2.45 2.990(7) 116.3 . yes
C24 H24 Br40 0.95 2.89 3.754(6) 152.6 2_664 yes
C26 H26 Br39 0.95 2.74 3.689(6) 174.1 3_465 yes
C14 H14 O41 0.95 2.45 3.401(8) 174.6 3_455 yes
C36 H36 Br39 0.95 2.90 3.835(6) 166.7 2_765 yes
C37 H37 O41 0.95 2.39 3.168(8) 139.2 . yes

_refine_diff_density_max         0.749
_refine_diff_density_min         -1.447
_refine_diff_density_rms         0.124

####################################################################### 
# 
# 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_M7
_database_code_depnum_ccdc_archive 'CCDC 2527091'
loop_
_audit_author_name
_audit_author_address
'Akiko Sekine'
;Institute of Science Tokyo
Japan
;
_audit_update_record             
;
2026-01-30 deposited with the CCDC.	2026-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            Ir(tpy)2_Br3_7H2O
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H22 Ir N6, 3(Br), 7(H2 O)'
_chemical_formula_sum            'C30 H36 Br3 Ir N6 O7'
_chemical_formula_weight         1024.58

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1535(3)
_cell_length_b                   10.7988(2)
_cell_length_c                   18.2428(3)
_cell_angle_alpha                76.4504(15)
_cell_angle_beta                 88.342(2)
_cell_angle_gamma                87.051(2)
_cell_volume                     1750.47(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    14000
_cell_measurement_theta_min      2.8780
_cell_measurement_theta_max      30.7990

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.048
_exptl_absorpt_coefficient_mu    7.291
_shelx_estimated_absorpt_T_min   0.310
_shelx_estimated_absorpt_T_max   0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66992
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'Rotating anode with PhotonJet-R/DW X-ray optics'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            23004
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.888
_diffrn_reflns_theta_max         30.783
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.797
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.797
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.797
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8729
_reflns_number_gt                7759
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+71.4702P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.00115(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8729
_refine_ls_number_parameters     462
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1562
_refine_ls_wR_factor_gt          0.1537
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.23366(4) 0.24071(3) 0.25258(2) 0.00847(11) Uani 1 1 d . . . . .
Br1 Br 0.36973(11) 0.19221(10) 0.63758(6) 0.0203(2) Uani 1 1 d . . . . .
Br2 Br 0.27858(12) 0.65737(10) 0.81946(6) 0.0212(2) Uani 1 1 d . . . . .
Br3 Br 0.84272(11) 0.81614(9) 0.03339(6) 0.0188(2) Uani 1 1 d . . . . .
N30 N 0.2289(8) 0.1118(8) 0.3495(5) 0.0121(15) Uani 1 1 d . . . . .
N18 N 0.2368(9) 0.3693(8) 0.1556(4) 0.0131(15) Uani 1 1 d . . . . .
N36 N 0.0850(8) 0.1225(7) 0.2275(4) 0.0107(14) Uani 1 1 d . . . . .
N12 N 0.0796(8) 0.3716(8) 0.2761(4) 0.0112(15) Uani 1 1 d . . . . .
N24 N 0.3861(9) 0.1554(8) 0.1933(5) 0.0128(15) Uani 1 1 d . . . . .
N11 N 0.3777(8) 0.3162(7) 0.3136(4) 0.0106(14) Uani 1 1 d . . . . .
C35 C 0.3090(11) 0.1292(9) 0.4069(5) 0.0145(18) Uani 1 1 d . . . . .
C19 C 0.1441(10) 0.4718(9) 0.1478(5) 0.0120(17) Uani 1 1 d . . . . .
C17 C 0.0588(10) 0.4759(9) 0.2173(5) 0.0134(18) Uani 1 1 d . . . . .
C23 C 0.3249(10) 0.3446(9) 0.0996(5) 0.0143(18) Uani 1 1 d . . . . .
C41 C 0.0166(10) 0.1341(10) 0.1614(5) 0.0145(18) Uani 1 1 d . . . . .
H41 H 0.029339 0.208187 0.122181 0.017 Uiso 1 1 calc R U . . .
C25 C 0.4058(10) 0.2223(9) 0.1200(5) 0.0129(17) Uani 1 1 d . . . . .
C37 C 0.0625(10) 0.0171(9) 0.2847(5) 0.0121(17) Uani 1 1 d . . . . .
C29 C 0.4499(10) 0.0374(10) 0.2164(6) 0.0154(18) Uani 1 1 d . . . . .
H29 H 0.436081 -0.008213 0.267168 0.019 Uiso 1 1 calc R U . . .
C10 C 0.3927(10) 0.2464(9) 0.3870(5) 0.0127(17) Uani 1 1 d . . . . .
C6 C 0.4431(10) 0.4270(10) 0.2911(6) 0.0159(19) Uani 1 1 d . . . . .
H6 H 0.433326 0.473814 0.240281 0.019 Uiso 1 1 calc R U . . .
C22 C 0.3251(11) 0.4322(10) 0.0303(5) 0.0165(19) Uani 1 1 d . . . . .
H22 H 0.388908 0.419369 -0.009534 0.020 Uiso 1 1 calc R U . . .
C26 C 0.4933(11) 0.1701(11) 0.0705(6) 0.020(2) Uani 1 1 d . . . . .
H26 H 0.510151 0.218170 0.020534 0.024 Uiso 1 1 calc R U . . .
C13 C 0.0050(10) 0.3665(10) 0.3408(6) 0.0161(19) Uani 1 1 d . . . . .
H13 H 0.016600 0.292794 0.380836 0.019 Uiso 1 1 calc R U . . .
C20 C 0.1375(12) 0.5599(10) 0.0786(6) 0.019(2) Uani 1 1 d . . . . .
H20 H 0.071380 0.632260 0.071482 0.023 Uiso 1 1 calc R U . . .
C31 C 0.1401(10) 0.0135(9) 0.3558(5) 0.0132(17) Uani 1 1 d . . . . .
C16 C -0.0339(11) 0.5771(10) 0.2249(6) 0.0162(19) Uani 1 1 d . . . . .
H16 H -0.047179 0.649255 0.183980 0.019 Uiso 1 1 calc R U . . .
C28 C 0.5351(11) -0.0188(11) 0.1677(6) 0.020(2) Uani 1 1 d . . . . .
H28 H 0.578247 -0.102111 0.184966 0.024 Uiso 1 1 calc R U . . .
C7 C 0.5243(11) 0.4750(10) 0.3395(6) 0.020(2) Uani 1 1 d . . . . .
H7 H 0.569085 0.554401 0.322627 0.024 Uiso 1 1 calc R U . . .
C14 C -0.0895(11) 0.4674(10) 0.3508(6) 0.019(2) Uani 1 1 d . . . . .
H14 H -0.140600 0.462848 0.397355 0.023 Uiso 1 1 calc R U . . .
C38 C -0.0233(11) -0.0785(10) 0.2760(6) 0.0174(19) Uani 1 1 d . . . . .
H38 H -0.035910 -0.151314 0.316126 0.021 Uiso 1 1 calc R U . . .
C8 C 0.5397(11) 0.4055(11) 0.4136(6) 0.021(2) Uani 1 1 d . . . . .
H8 H 0.594625 0.437584 0.447906 0.025 Uiso 1 1 calc R U . . .
C27 C 0.5568(11) 0.0475(11) 0.0938(6) 0.021(2) Uani 1 1 d . . . . .
H27 H 0.613814 0.010120 0.059639 0.026 Uiso 1 1 calc R U . . .
C15 C -0.1072(11) 0.5724(10) 0.2927(6) 0.020(2) Uani 1 1 d . . . . .
H15 H -0.169977 0.642174 0.298926 0.024 Uiso 1 1 calc R U . . .
C9 C 0.4746(11) 0.2893(10) 0.4373(6) 0.018(2) Uani 1 1 d . . . . .
H9 H 0.486437 0.240114 0.487391 0.022 Uiso 1 1 calc R U . . .
C34 C 0.3024(13) 0.0416(10) 0.4754(6) 0.020(2) Uani 1 1 d . . . . .
H34 H 0.359745 0.050355 0.516294 0.024 Uiso 1 1 calc R U . . .
C40 C -0.0712(11) 0.0408(10) 0.1496(6) 0.019(2) Uani 1 1 d . . . . .
H40 H -0.117481 0.050121 0.102549 0.023 Uiso 1 1 calc R U . . .
C32 C 0.1293(12) -0.0754(10) 0.4244(6) 0.020(2) Uani 1 1 d . . . . .
H32 H 0.067534 -0.145313 0.430444 0.024 Uiso 1 1 calc R U . . .
C39 C -0.0916(11) -0.0678(10) 0.2077(6) 0.019(2) Uani 1 1 d . . . . .
H39 H -0.151298 -0.133143 0.200418 0.023 Uiso 1 1 calc R U . . .
C33 C 0.2116(12) -0.0586(10) 0.4834(6) 0.020(2) Uani 1 1 d . . . . .
H33 H 0.205227 -0.117817 0.530826 0.024 Uiso 1 1 calc R U . . .
C21 C 0.2284(13) 0.5402(10) 0.0205(6) 0.021(2) Uani 1 1 d . . . . .
H21 H 0.225827 0.600286 -0.026752 0.025 Uiso 1 1 calc R U . . .
O1 O 0.6106(11) 0.6443(10) 0.1499(6) 0.041(2) Uani 1 1 d D . . . .
H1B H 0.63(2) 0.715(7) 0.125(8) 0.061 Uiso 1 1 d D U . . .
H1C H 0.63(2) 0.592(11) 0.123(7) 0.061 Uiso 1 1 d D U . . .
O2 O 0.3199(9) 0.7113(9) 0.1843(5) 0.0277(18) Uani 1 1 d D . . . .
H2B H 0.402(8) 0.695(13) 0.167(7) 0.041 Uiso 1 1 d D U . . .
H2C H 0.279(13) 0.767(11) 0.150(5) 0.041 Uiso 1 1 d D U . . .
O3 O 0.1908(9) 0.8797(8) 0.0590(6) 0.032(2) Uani 1 1 d D . . . .
H3B H 0.103(5) 0.862(12) 0.059(10) 0.049 Uiso 1 1 d D U . . .
H3C H 0.192(14) 0.959(3) 0.051(10) 0.049 Uiso 1 1 d D U . . .
O4 O 0.2871(9) 0.7383(9) 0.3302(5) 0.0290(18) Uani 1 1 d D . . . .
H4B H 0.307(14) 0.715(15) 0.290(5) 0.043 Uiso 1 1 d D U . . .
H4C H 0.368(7) 0.757(15) 0.345(7) 0.043 Uiso 1 1 d D U . . .
O5 O 0.8280(9) 0.4233(8) 0.5438(5) 0.0287(18) Uani 1 1 d D . . . .
H5B H 0.903(10) 0.383(11) 0.533(7) 0.043 Uiso 1 1 d D U . . .
H5C H 0.797(14) 0.378(11) 0.585(5) 0.043 Uiso 1 1 d D U . . .
O6 O 0.8852(9) 0.6770(8) 0.4870(5) 0.0267(17) Uani 1 1 d D . . . .
H6B H 0.831(12) 0.744(7) 0.479(8) 0.040 Uiso 1 1 d D U . . .
H6C H 0.842(13) 0.626(9) 0.468(8) 0.040 Uiso 1 1 d D U . . .
O7 O 0.2737(15) 0.8752(11) 0.6573(6) 0.056(3) Uani 1 1 d D . . . .
H7B H 0.299505 0.799274 0.687105 0.085 Uiso 1 1 d DR U . . .
H7C H 0.288323 0.921249 0.688434 0.085 Uiso 1 1 d DR 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 N18 1.978(8) . ?
Ir1 N30 1.979(8) . ?
Ir1 N36 2.045(8) . ?
Ir1 N12 2.052(8) . ?
Ir1 N24 2.053(8) . ?
Ir1 N11 2.065(8) . ?
N30 C35 1.350(12) . ?
N30 C31 1.351(12) . ?
N18 C19 1.343(12) . ?
N18 C23 1.349(12) . ?
N36 C41 1.351(12) . ?
N36 C37 1.372(12) . ?
N12 C13 1.338(12) . ?
N12 C17 1.370(12) . ?
N24 C29 1.352(12) . ?
N24 C25 1.374(12) . ?
N11 C6 1.338(12) . ?
N11 C10 1.380(12) . ?
C35 C34 1.380(14) . ?
C35 C10 1.480(13) . ?
C19 C20 1.392(13) . ?
C19 C17 1.478(13) . ?
C17 C16 1.379(14) . ?
C23 C22 1.391(13) . ?
C23 C25 1.455(14) . ?
C41 C40 1.379(14) . ?
C41 H41 0.9500 . ?
C25 C26 1.387(14) . ?
C37 C38 1.370(13) . ?
C37 C31 1.489(13) . ?
C29 C28 1.389(14) . ?
C29 H29 0.9500 . ?
C10 C9 1.376(13) . ?
C6 C7 1.376(14) . ?
C6 H6 0.9500 . ?
C22 C21 1.407(15) . ?
C22 H22 0.9500 . ?
C26 C27 1.394(16) . ?
C26 H26 0.9500 . ?
C13 C14 1.398(14) . ?
C13 H13 0.9500 . ?
C20 C21 1.377(15) . ?
C20 H20 0.9500 . ?
C31 C32 1.392(13) . ?
C16 C15 1.382(15) . ?
C16 H16 0.9500 . ?
C28 C27 1.383(16) . ?
C28 H28 0.9500 . ?
C7 C8 1.391(16) . ?
C7 H7 0.9500 . ?
C14 C15 1.365(16) . ?
C14 H14 0.9500 . ?
C38 C39 1.388(14) . ?
C38 H38 0.9500 . ?
C8 C9 1.387(15) . ?
C8 H8 0.9500 . ?
C27 H27 0.9500 . ?
C15 H15 0.9500 . ?
C9 H9 0.9500 . ?
C34 C33 1.377(15) . ?
C34 H34 0.9500 . ?
C40 C39 1.400(15) . ?
C40 H40 0.9500 . ?
C32 C33 1.383(15) . ?
C32 H32 0.9500 . ?
C39 H39 0.9500 . ?
C33 H33 0.9500 . ?
C21 H21 0.9500 . ?
O1 H1B 0.83(2) . ?
O1 H1C 0.84(2) . ?
O2 H2B 0.84(2) . ?
O2 H2C 0.84(2) . ?
O3 H3B 0.84(2) . ?
O3 H3C 0.84(2) . ?
O4 H4B 0.84(2) . ?
O4 H4C 0.84(2) . ?
O5 H5B 0.84(2) . ?
O5 H5C 0.84(2) . ?
O6 H6B 0.84(2) . ?
O6 H6C 0.84(2) . ?
O7 H7B 0.8958 . ?
O7 H7C 0.8560 . ?

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
N18 Ir1 N30 179.5(3) . . ?
N18 Ir1 N36 99.3(3) . . ?
N30 Ir1 N36 80.3(3) . . ?
N18 Ir1 N12 80.2(3) . . ?
N30 Ir1 N12 99.6(3) . . ?
N36 Ir1 N12 95.0(3) . . ?
N18 Ir1 N24 79.6(3) . . ?
N30 Ir1 N24 100.6(3) . . ?
N36 Ir1 N24 87.4(3) . . ?
N12 Ir1 N24 159.8(3) . . ?
N18 Ir1 N11 100.6(3) . . ?
N30 Ir1 N11 79.8(3) . . ?
N36 Ir1 N11 160.1(3) . . ?
N12 Ir1 N11 86.9(3) . . ?
N24 Ir1 N11 97.6(3) . . ?
C35 N30 C31 123.3(8) . . ?
C35 N30 Ir1 118.6(6) . . ?
C31 N30 Ir1 118.0(6) . . ?
C19 N18 C23 123.9(8) . . ?
C19 N18 Ir1 117.9(6) . . ?
C23 N18 Ir1 118.0(7) . . ?
C41 N36 C37 118.9(8) . . ?
C41 N36 Ir1 127.4(7) . . ?
C37 N36 Ir1 113.6(6) . . ?
C13 N12 C17 119.2(9) . . ?
C13 N12 Ir1 127.6(7) . . ?
C17 N12 Ir1 113.2(6) . . ?
C29 N24 C25 119.6(9) . . ?
C29 N24 Ir1 126.3(7) . . ?
C25 N24 Ir1 113.4(6) . . ?
C6 N11 C10 119.7(8) . . ?
C6 N11 Ir1 126.7(7) . . ?
C10 N11 Ir1 113.3(6) . . ?
N30 C35 C34 118.8(9) . . ?
N30 C35 C10 113.1(8) . . ?
C34 C35 C10 128.1(9) . . ?
N18 C19 C20 119.1(9) . . ?
N18 C19 C17 113.3(8) . . ?
C20 C19 C17 127.6(9) . . ?
N12 C17 C16 121.0(9) . . ?
N12 C17 C19 115.3(8) . . ?
C16 C17 C19 123.7(9) . . ?
N18 C23 C22 118.8(9) . . ?
N18 C23 C25 113.6(8) . . ?
C22 C23 C25 127.6(9) . . ?
N36 C41 C40 121.5(9) . . ?
N36 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
N24 C25 C26 120.1(9) . . ?
N24 C25 C23 115.2(8) . . ?
C26 C25 C23 124.6(9) . . ?
C38 C37 N36 122.0(9) . . ?
C38 C37 C31 122.9(9) . . ?
N36 C37 C31 115.1(8) . . ?
N24 C29 C28 121.6(9) . . ?
N24 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C9 C10 N11 120.8(9) . . ?
C9 C10 C35 124.0(9) . . ?
N11 C10 C35 115.1(8) . . ?
N11 C6 C7 121.7(9) . . ?
N11 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C23 C22 C21 118.4(9) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C25 C26 C27 120.3(10) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
N12 C13 C14 121.5(10) . . ?
N12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C21 C20 C19 118.9(10) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
N30 C31 C32 119.4(9) . . ?
N30 C31 C37 112.7(8) . . ?
C32 C31 C37 127.9(9) . . ?
C17 C16 C15 119.2(9) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C27 C28 C29 119.5(10) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C6 C7 C8 118.9(10) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C15 C14 C13 119.0(10) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C37 C38 C39 119.1(10) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
C9 C8 C7 119.9(9) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C28 C27 C26 118.8(10) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C14 C15 C16 120.0(10) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C10 C9 C8 118.9(9) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C33 C34 C35 119.0(10) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C41 C40 C39 119.3(9) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C33 C32 C31 117.7(9) . . ?
C33 C32 H32 121.1 . . ?
C31 C32 H32 121.1 . . ?
C38 C39 C40 119.1(9) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
C34 C33 C32 121.8(9) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C20 C21 C22 120.8(9) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
H1B O1 H1C 108(5) . . ?
H2B O2 H2C 106(5) . . ?
H3B O3 H3C 106(5) . . ?
H4B O4 H4C 105(5) . . ?
H5B O5 H5C 105(5) . . ?
H6B O6 H6C 105(5) . . ?
H7B O7 H7C 97.9 . . ?

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
C31 N30 C35 C34 1.1(15) . . . . ?
Ir1 N30 C35 C34 178.0(8) . . . . ?
C31 N30 C35 C10 -177.6(8) . . . . ?
Ir1 N30 C35 C10 -0.7(11) . . . . ?
C23 N18 C19 C20 -0.6(14) . . . . ?
Ir1 N18 C19 C20 -176.0(7) . . . . ?
C23 N18 C19 C17 179.4(8) . . . . ?
Ir1 N18 C19 C17 3.9(10) . . . . ?
C13 N12 C17 C16 2.2(13) . . . . ?
Ir1 N12 C17 C16 -175.8(7) . . . . ?
C13 N12 C17 C19 -179.0(8) . . . . ?
Ir1 N12 C17 C19 3.0(10) . . . . ?
N18 C19 C17 N12 -4.5(12) . . . . ?
C20 C19 C17 N12 175.5(9) . . . . ?
N18 C19 C17 C16 174.3(9) . . . . ?
C20 C19 C17 C16 -5.8(16) . . . . ?
C19 N18 C23 C22 2.6(14) . . . . ?
Ir1 N18 C23 C22 178.0(7) . . . . ?
C19 N18 C23 C25 -174.9(8) . . . . ?
Ir1 N18 C23 C25 0.5(10) . . . . ?
C37 N36 C41 C40 -2.0(14) . . . . ?
Ir1 N36 C41 C40 173.8(7) . . . . ?
C29 N24 C25 C26 -1.4(13) . . . . ?
Ir1 N24 C25 C26 -173.1(7) . . . . ?
C29 N24 C25 C23 176.2(8) . . . . ?
Ir1 N24 C25 C23 4.5(10) . . . . ?
N18 C23 C25 N24 -3.4(12) . . . . ?
C22 C23 C25 N24 179.4(9) . . . . ?
N18 C23 C25 C26 174.1(9) . . . . ?
C22 C23 C25 C26 -3.2(16) . . . . ?
C41 N36 C37 C38 2.2(14) . . . . ?
Ir1 N36 C37 C38 -174.1(7) . . . . ?
C41 N36 C37 C31 -179.0(8) . . . . ?
Ir1 N36 C37 C31 4.7(10) . . . . ?
C25 N24 C29 C28 -0.2(14) . . . . ?
Ir1 N24 C29 C28 170.2(7) . . . . ?
C6 N11 C10 C9 -0.2(14) . . . . ?
Ir1 N11 C10 C9 -174.4(7) . . . . ?
C6 N11 C10 C35 176.7(8) . . . . ?
Ir1 N11 C10 C35 2.6(10) . . . . ?
N30 C35 C10 C9 175.5(9) . . . . ?
C34 C35 C10 C9 -3.0(17) . . . . ?
N30 C35 C10 N11 -1.3(12) . . . . ?
C34 C35 C10 N11 -179.8(10) . . . . ?
C10 N11 C6 C7 -0.8(14) . . . . ?
Ir1 N11 C6 C7 172.4(7) . . . . ?
N18 C23 C22 C21 -2.7(14) . . . . ?
C25 C23 C22 C21 174.4(9) . . . . ?
N24 C25 C26 C27 2.7(15) . . . . ?
C23 C25 C26 C27 -174.6(9) . . . . ?
C17 N12 C13 C14 -2.4(14) . . . . ?
Ir1 N12 C13 C14 175.3(7) . . . . ?
N18 C19 C20 C21 -1.2(15) . . . . ?
C17 C19 C20 C21 178.8(10) . . . . ?
C35 N30 C31 C32 -0.1(14) . . . . ?
Ir1 N30 C31 C32 -177.0(7) . . . . ?
C35 N30 C31 C37 179.2(8) . . . . ?
Ir1 N30 C31 C37 2.2(10) . . . . ?
C38 C37 C31 N30 174.3(9) . . . . ?
N36 C37 C31 N30 -4.6(12) . . . . ?
C38 C37 C31 C32 -6.5(16) . . . . ?
N36 C37 C31 C32 174.7(10) . . . . ?
N12 C17 C16 C15 -0.4(14) . . . . ?
C19 C17 C16 C15 -179.1(9) . . . . ?
N24 C29 C28 C27 0.6(15) . . . . ?
N11 C6 C7 C8 0.7(16) . . . . ?
N12 C13 C14 C15 0.9(15) . . . . ?
N36 C37 C38 C39 -1.1(15) . . . . ?
C31 C37 C38 C39 -179.8(9) . . . . ?
C6 C7 C8 C9 0.5(16) . . . . ?
C29 C28 C27 C26 0.7(16) . . . . ?
C25 C26 C27 C28 -2.4(16) . . . . ?
C13 C14 C15 C16 0.9(15) . . . . ?
C17 C16 C15 C14 -1.2(15) . . . . ?
N11 C10 C9 C8 1.4(15) . . . . ?
C35 C10 C9 C8 -175.2(9) . . . . ?
C7 C8 C9 C10 -1.5(16) . . . . ?
N30 C35 C34 C33 -1.7(15) . . . . ?
C10 C35 C34 C33 176.8(10) . . . . ?
N36 C41 C40 C39 0.8(15) . . . . ?
N30 C31 C32 C33 -0.2(15) . . . . ?
C37 C31 C32 C33 -179.4(10) . . . . ?
C37 C38 C39 C40 -0.2(15) . . . . ?
C41 C40 C39 C38 0.3(16) . . . . ?
C35 C34 C33 C32 1.5(17) . . . . ?
C31 C32 C33 C34 -0.5(17) . . . . ?
C19 C20 C21 C22 0.9(16) . . . . ?
C23 C22 C21 C20 1.0(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C41 H41 Br3 0.95 3.10 3.673(10) 120.2 2_665 yes
C29 H29 Br1 0.95 2.89 3.565(10) 129.4 2_656 yes
C20 H20 Br3 0.95 2.80 3.730(11) 167.7 1_455 yes
C16 H16 Br3 0.95 3.08 3.981(10) 159.7 1_455 yes
C7 H7 Br1 0.95 3.07 3.887(10) 144.8 2_666 yes
C14 H14 O5 0.95 2.61 3.506(14) 156.4 1_455 yes
C9 H9 Br1 0.95 2.85 3.672(10) 145.0 . yes
C34 H34 Br1 0.95 2.98 3.774(10) 142.3 . yes
C40 H40 Br3 0.95 3.12 3.702(10) 121.3 1_445 yes
C32 H32 O6 0.95 2.61 3.532(13) 162.8 1_445 yes
O1 H1B Br3 0.83(2) 2.60(11) 3.282(10) 139(14) . yes
O1 H1C Br2 0.84(2) 2.76(14) 3.285(10) 123(13) 2_666 yes
O2 H2B O1 0.84(2) 1.99(4) 2.814(13) 167(13) . yes
O2 H2C O3 0.84(2) 1.98(4) 2.814(12) 170(14) . yes
O3 H3B Br3 0.84(2) 2.53(4) 3.362(9) 170(16) 1_455 yes
O3 H3C Br3 0.84(2) 2.56(8) 3.325(9) 153(15) 2_675 yes
O4 H4B O2 0.84(2) 1.94(5) 2.751(12) 162(16) . yes
O4 H4C Br1 0.84(2) 2.54(4) 3.366(8) 168(12) 2_666 yes
O5 H5B O6 0.84(2) 2.06(5) 2.879(12) 164(15) 2_766 yes
O5 H5C O4 0.84(2) 1.92(3) 2.758(12) 172(16) 2_666 yes
O6 H6B Br1 0.84(2) 2.79(11) 3.327(9) 123(10) 2_666 yes
O6 H6C O5 0.84(2) 2.31(13) 2.764(12) 114(11) . yes
O7 H7B Br2 0.90 2.55 3.321(10) 145.0 . yes
O7 H7C Br1 0.86 2.98 3.512(12) 122.1 1_565 yes

_refine_diff_density_max         7.585
_refine_diff_density_min         -2.113
_refine_diff_density_rms         0.299

