#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:14:40 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303735 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/58/1575848.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1575848
loop_
_publ_author_name
'Rahman, Rahad'
'Quazi, Nurul H.'
'White, Keith F.'
'Saker Neto, Nicolau'
'Hong, Yuning'
'Maeder, Marcel'
'Wilson, David J. D.'
'Barnard, Peter J.'
_publ_section_title
;
 Luminescent iridium(III) complexes bearing boronic acid groups: potential
 sensors for carbohydrates.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15609
_journal_page_last               15622
_journal_paper_doi               10.1039/d5dt01291k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C35 H28 B Ir N7 O2, Cl, 0.75[C4H10O1]'
_chemical_formula_sum            'C38 H35.5 B Cl Ir N7 O2.75'
_chemical_formula_weight         872.69
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-07-15
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-07-27 deposited with the CCDC.	2025-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                95.1070(10)
_cell_angle_beta                 95.3820(10)
_cell_angle_gamma                109.1470(10)
_cell_formula_units_Z            2
_cell_length_a                   9.66760(10)
_cell_length_b                   10.6981(2)
_cell_length_c                   17.9209(2)
_cell_measurement_reflns_used    14640
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      70.98
_cell_measurement_theta_min      4.39
_cell_volume                     1729.02(4)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix3000'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19646
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.185
_diffrn_reflns_theta_min         4.411
_exptl_absorpt_coefficient_mu    8.579
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023). Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_description       plank
_exptl_crystal_F_000             867
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.155
_refine_diff_density_min         -1.651
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6651
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0330
_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)+(0.0449P)²+4.2421P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0844
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6481
_reflns_number_total             6651
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01291k2.cif
_cod_data_source_block           18
_cod_depositor_comments
'Adding full bibliography for 1575847--1575850.cif.'
_cod_original_formula_sum        'C38 H35.50 B Cl Ir N7 O2.75'
_cod_database_code               1575848
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.783
_shelx_estimated_absorpt_t_min   0.341
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H2 of O2
 At 1.5 times of:
  All C(H,H,H) groups, H1 of O1
2. Uiso/Uaniso restraints and constraints
Cl1A \\sim Cl1B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
3. Others
 Sof(H1)=Sof(Cl1B)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(1)
 Sof(H2)=Sof(Cl1A)=Sof(C35B)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C18(H18), C4(H4), C16(H16), C13(H13), C3(H3), C5(H5), C15(H15),
 C25(H25), C6(H6), C8(H8), C12(H12), C17(H17), C23(H23), C22(H22), C10(H10),
 C24(H24), C11(H11), C27(H27), C32(H32), C34(H34), C28(H28), C30(H30), O2(H2),
 C29(H29)
4.b Idealised Me refined as rotating group:
 C35B(H35A,H35B,H35C), C35A(H35D,H35E,H35F)
4.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 60 electrons were 
found in a volume of 229Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.75[C4H10O1] per Asymmetric Unit 
which account for 63 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.90634(2) 0.70789(2) 0.78731(2) 0.02662(7) Uani 1 1 d . . . . .
N3 N 0.9943(4) 0.9084(3) 0.79991(19) 0.0294(7) Uani 1 1 d . . . . .
N4 N 0.8068(4) 0.5103(3) 0.78804(19) 0.0283(7) Uani 1 1 d . . . . .
N6 N 1.0607(4) 0.9656(3) 0.87264(19) 0.0298(7) Uani 1 1 d . . . . .
N2 N 1.0818(4) 0.6875(4) 0.7268(2) 0.0328(7) Uani 1 1 d . . . . .
N7 N 0.6872(4) 0.4752(4) 0.8281(2) 0.0321(7) Uani 1 1 d . . . . .
N1 N 0.8201(4) 0.6914(4) 0.6715(2) 0.0369(8) Uani 1 1 d . . . . .
N5 N 0.9150(5) 0.6738(4) 0.6231(2) 0.0446(9) Uani 1 1 d . . . . .
C2 C 0.7268(5) 0.7088(4) 0.8378(2) 0.0305(8) Uani 1 1 d . . . . .
C1 C 1.0210(4) 0.7395(4) 0.8921(2) 0.0276(8) Uani 1 1 d . . . . .
C7 C 1.0872(4) 0.8751(4) 0.9208(2) 0.0281(8) Uani 1 1 d . . . . .
C20 C 0.8218(5) 0.4022(4) 0.7554(2) 0.0319(8) Uani 1 1 d . . . . .
H20 H 0.896531 0.399635 0.725115 0.038 Uiso 1 1 calc R U . . .
C14 C 1.0996(4) 1.1015(4) 0.8766(2) 0.0302(8) Uani 1 1 d . . . . .
C18 C 0.5240(5) 0.5649(5) 0.8963(3) 0.0376(10) Uani 1 1 d . . . . .
H18 H 0.471964 0.479643 0.909683 0.045 Uiso 1 1 calc R U . . .
C19 C 0.6424(4) 0.5830(4) 0.8553(2) 0.0306(8) Uani 1 1 d . . . . .
C26 C 0.6235(4) 0.3385(4) 0.8183(2) 0.0311(8) Uani 1 1 d . . . . .
C4 C 1.1408(5) 0.6884(4) 1.0040(2) 0.0340(9) Uani 1 1 d . . . . .
H4 H 1.159454 0.623548 1.032546 0.041 Uiso 1 1 calc R U . . .
C9 C 1.0619(5) 1.1300(4) 0.8040(3) 0.0337(9) Uani 1 1 d . . . . .
C16 C 0.5585(5) 0.7985(5) 0.8969(3) 0.0371(9) Uani 1 1 d . . . . .
H16 H 0.526967 0.872238 0.909104 0.045 Uiso 1 1 calc R U . . .
C13 C 1.1609(4) 1.2034(4) 0.9380(3) 0.0344(9) Uani 1 1 d . . . . .
H13 H 1.185636 1.184726 0.987361 0.041 Uiso 1 1 calc R U . . .
C3 C 1.0500(5) 0.6478(4) 0.9355(2) 0.0307(8) Uani 1 1 d . . . . .
H3 H 1.006715 0.555276 0.917950 0.037 Uiso 1 1 calc R U . . .
C21 C 0.7081(4) 0.2887(4) 0.7725(2) 0.0322(8) Uani 1 1 d . . . . .
C5 C 1.2046(5) 0.8227(5) 1.0314(2) 0.0356(9) Uani 1 1 d . . . . .
H5 H 1.265795 0.849627 1.078678 0.043 Uiso 1 1 calc R U . . .
C15 C 0.6802(5) 0.8152(4) 0.8584(2) 0.0331(9) Uani 1 1 d . . . . .
H15 H 0.732549 0.901020 0.845981 0.040 Uiso 1 1 calc R U . . .
C25 C 0.4973(5) 0.2513(5) 0.8434(3) 0.0404(10) Uani 1 1 d . . . . .
H25 H 0.439831 0.283817 0.875067 0.049 Uiso 1 1 calc R U . . .
C6 C 1.1789(5) 0.9179(4) 0.9893(2) 0.0345(9) Uani 1 1 d . . . . .
H6 H 1.223195 1.010328 1.006984 0.041 Uiso 1 1 calc R U . . .
C8 C 0.9956(5) 1.0051(4) 0.7591(2) 0.0342(9) Uani 1 1 d . . . . .
H8 H 0.957585 0.992640 0.707123 0.041 Uiso 1 1 calc R U . . .
C12 C 1.1827(5) 1.3317(4) 0.9222(3) 0.0393(10) Uani 1 1 d . . . . .
H12 H 1.221158 1.402739 0.962424 0.047 Uiso 1 1 calc R U . . .
C17 C 0.4832(5) 0.6761(5) 0.9175(3) 0.0387(10) Uani 1 1 d . . . . .
H17 H 0.403401 0.666845 0.946202 0.046 Uiso 1 1 calc R U . . .
C31 C 1.0543(5) 0.6725(5) 0.6515(3) 0.0431(11) Uani 1 1 d . . . . .
C23 C 0.5445(5) 0.0666(5) 0.7737(3) 0.0439(11) Uani 1 1 d . . . . .
H23 H 0.514991 -0.026859 0.758849 0.053 Uiso 1 1 calc R U . . .
C22 C 0.6681(5) 0.1502(5) 0.7497(3) 0.0398(10) Uani 1 1 d . . . . .
H22 H 0.725281 0.116148 0.718656 0.048 Uiso 1 1 calc R U . . .
C10 C 1.0908(5) 1.2625(5) 0.7898(3) 0.0413(10) Uani 1 1 d . . . . .
H10 H 1.069572 1.282883 0.740396 0.050 Uiso 1 1 calc R U . . .
C24 C 0.4610(5) 0.1172(5) 0.8200(3) 0.0452(11) Uani 1 1 d . . . . .
H24 H 0.376035 0.056525 0.835778 0.054 Uiso 1 1 calc R U . . .
C11 C 1.1508(5) 1.3620(5) 0.8497(3) 0.0430(11) Uani 1 1 d . . . . .
H11 H 1.170851 1.452456 0.841695 0.052 Uiso 1 1 calc R U . . .
C27 C 1.2141(5) 0.6874(5) 0.7578(3) 0.0405(10) Uani 1 1 d . . . . .
H27 H 1.235825 0.699648 0.811343 0.049 Uiso 1 1 calc R U . . .
C32 C 0.7024(6) 0.6911(6) 0.6292(3) 0.0488(12) Uani 1 1 d . . . . .
H32 H 0.618094 0.702182 0.648246 0.059 Uiso 1 1 calc R U . . .
C33 C 0.7162(7) 0.6720(7) 0.5513(3) 0.0613(15) Uani 1 1 d . . . . .
C34 C 0.8525(7) 0.6606(7) 0.5505(3) 0.0592(15) Uani 1 1 d . . . . .
H34 H 0.896228 0.646059 0.506664 0.071 Uiso 1 1 calc R U . . .
C28 C 1.3183(6) 0.6705(7) 0.7154(4) 0.0639(16) Uani 1 1 d . . . . .
H28 H 1.410597 0.670584 0.738922 0.077 Uiso 1 1 calc R U . . .
C30 C 1.1541(7) 0.6555(9) 0.6051(4) 0.078(2) Uani 1 1 d . . . . .
H30 H 1.131356 0.645414 0.551704 0.094 Uiso 1 1 calc R U . . .
O2 O 0.6405(7) 0.6346(7) 0.4094(3) 0.105(2) Uani 1 1 d . . . . .
H2 H 0.728453 0.615089 0.404379 0.126 Uiso 0.598(6) 1 calc R U P A 1
O1 O 0.4821(7) 0.6856(10) 0.4905(4) 0.125(3) Uani 1 1 d . . . . .
H1 H 0.492506 0.735364 0.531056 0.187 Uiso 0.402(6) 1 calc R U P A 1
C29 C 1.2870(8) 0.6533(10) 0.6380(4) 0.093(3) Uani 1 1 d . . . . .
H29 H 1.357275 0.640054 0.607335 0.112 Uiso 1 1 calc R U . . .
B1 B 0.6107(10) 0.6671(10) 0.4810(5) 0.077(2) Uani 1 1 d . . . . .
Cl1A Cl -0.0001(4) 0.6628(4) 0.39169(16) 0.0883(15) Uani 0.598(6) 1 d . U P A 2
Cl1B Cl 0.1464(10) 0.6716(9) 0.4178(3) 0.167(5) Uani 0.402(6) 1 d . U P A 1
C35B C 0.3876(14) 0.6814(18) 0.4274(10) 0.109(6) Uani 0.598(6) 1 d . . P A 2
H35A H 0.428496 0.659336 0.382053 0.163 Uiso 0.598(6) 1 calc R U P A 2
H35B H 0.375445 0.768637 0.426199 0.163 Uiso 0.598(6) 1 calc R U P A 2
H35C H 0.291454 0.613296 0.429015 0.163 Uiso 0.598(6) 1 calc R U P A 2
C35A C 0.547(2) 0.629(2) 0.3442(8) 0.080(6) Uani 0.402(6) 1 d . . P A 1
H35D H 0.502879 0.699204 0.351039 0.119 Uiso 0.402(6) 1 calc R U P A 1
H35E H 0.468645 0.541779 0.334442 0.119 Uiso 0.402(6) 1 calc R U P A 1
H35F H 0.603668 0.642865 0.301262 0.119 Uiso 0.402(6) 1 calc R U P A 1
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 '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'
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 N4 172.12(13) . . ?
N3 Ir1 N2 91.87(14) . . ?
N3 Ir1 N1 94.50(14) . . ?
N3 Ir1 C2 93.36(16) . . ?
N3 Ir1 C1 80.45(15) . . ?
N4 Ir1 N2 95.04(13) . . ?
N4 Ir1 N1 90.83(14) . . ?
N4 Ir1 C2 79.96(15) . . ?
N4 Ir1 C1 95.04(15) . . ?
N1 Ir1 N2 76.16(14) . . ?
C2 Ir1 N2 173.94(15) . . ?
C2 Ir1 N1 100.37(15) . . ?
C1 Ir1 N2 95.96(15) . . ?
C1 Ir1 N1 170.58(15) . . ?
C1 Ir1 C2 87.92(15) . . ?
N6 N3 Ir1 114.3(2) . . ?
C8 N3 Ir1 137.2(3) . . ?
C8 N3 N6 108.2(3) . . ?
N7 N4 Ir1 115.4(3) . . ?
C20 N4 Ir1 135.3(3) . . ?
C20 N4 N7 109.1(3) . . ?
N3 N6 C7 114.9(3) . . ?
C14 N6 N3 109.0(3) . . ?
C14 N6 C7 135.6(4) . . ?
C31 N2 Ir1 116.0(3) . . ?
C31 N2 C27 117.8(4) . . ?
C27 N2 Ir1 126.2(3) . . ?
N4 N7 C19 114.8(3) . . ?
C26 N7 N4 108.8(3) . . ?
C26 N7 C19 134.8(3) . . ?
N5 N1 Ir1 112.9(3) . . ?
C32 N1 Ir1 140.9(4) . . ?
C32 N1 N5 106.1(4) . . ?
N1 N5 C31 120.0(4) . . ?
C34 N5 N1 110.1(4) . . ?
C34 N5 C31 129.8(4) . . ?
C19 C2 Ir1 113.8(3) . . ?
C15 C2 Ir1 129.2(3) . . ?
C15 C2 C19 117.0(4) . . ?
C7 C1 Ir1 113.6(3) . . ?
C3 C1 Ir1 129.2(3) . . ?
C3 C1 C7 117.1(4) . . ?
C1 C7 N6 115.1(3) . . ?
C6 C7 N6 122.3(4) . . ?
C6 C7 C1 122.4(4) . . ?
N4 C20 H20 125.4 . . ?
N4 C20 C21 109.2(4) . . ?
C21 C20 H20 125.4 . . ?
N6 C14 C9 107.1(4) . . ?
N6 C14 C13 131.4(4) . . ?
C9 C14 C13 121.5(4) . . ?
C19 C18 H18 120.9 . . ?
C19 C18 C17 118.1(4) . . ?
C17 C18 H18 120.9 . . ?
C2 C19 N7 115.2(4) . . ?
C18 C19 N7 122.2(4) . . ?
C18 C19 C2 122.6(4) . . ?
N7 C26 C21 106.8(4) . . ?
N7 C26 C25 132.5(4) . . ?
C21 C26 C25 120.7(4) . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C14 C9 C8 105.7(4) . . ?
C10 C9 C14 120.5(4) . . ?
C10 C9 C8 133.8(4) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C17 C16 C15 120.6(4) . . ?
C14 C13 H13 122.0 . . ?
C12 C13 C14 116.1(4) . . ?
C12 C13 H13 122.0 . . ?
C1 C3 H3 119.3 . . ?
C4 C3 C1 121.4(4) . . ?
C4 C3 H3 119.3 . . ?
C26 C21 C20 106.0(4) . . ?
C26 C21 C22 120.7(4) . . ?
C22 C21 C20 133.1(4) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(4) . . ?
C6 C5 H5 120.1 . . ?
C2 C15 H15 119.3 . . ?
C16 C15 C2 121.3(4) . . ?
C16 C15 H15 119.3 . . ?
C26 C25 H25 121.4 . . ?
C24 C25 C26 117.1(4) . . ?
C24 C25 H25 121.4 . . ?
C7 C6 C5 118.7(4) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
N3 C8 C9 110.0(4) . . ?
N3 C8 H8 125.0 . . ?
C9 C8 H8 125.0 . . ?
C13 C12 H12 118.5 . . ?
C13 C12 C11 123.0(4) . . ?
C11 C12 H12 118.5 . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.2(4) . . ?
C16 C17 H17 119.9 . . ?
N2 C31 N5 114.8(4) . . ?
N2 C31 C30 122.9(5) . . ?
C30 C31 N5 122.3(5) . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.8(4) . . ?
C24 C23 H23 119.6 . . ?
C21 C22 H22 120.9 . . ?
C23 C22 C21 118.1(4) . . ?
C23 C22 H22 120.9 . . ?
C9 C10 H10 121.1 . . ?
C11 C10 C9 117.8(5) . . ?
C11 C10 H10 121.1 . . ?
C25 C24 C23 122.6(4) . . ?
C25 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
C12 C11 H11 119.5 . . ?
C10 C11 C12 120.9(4) . . ?
C10 C11 H11 119.5 . . ?
N2 C27 H27 118.7 . . ?
N2 C27 C28 122.6(5) . . ?
C28 C27 H27 118.7 . . ?
N1 C32 H32 124.3 . . ?
N1 C32 C33 111.4(5) . . ?
C33 C32 H32 124.3 . . ?
C32 C33 B1 130.8(7) . . ?
C34 C33 C32 104.1(5) . . ?
C34 C33 B1 125.0(6) . . ?
N5 C34 C33 108.2(5) . . ?
N5 C34 H34 125.9 . . ?
C33 C34 H34 125.9 . . ?
C27 C28 H28 120.7 . . ?
C27 C28 C29 118.7(6) . . ?
C29 C28 H28 120.7 . . ?
C31 C30 H30 120.9 . . ?
C29 C30 C31 118.2(6) . . ?
C29 C30 H30 120.9 . . ?
B1 O2 H2 118.6 . . ?
B1 O2 C35A 122.8(11) . . ?
C35A O2 H2 118.6 . . ?
B1 O1 H1 109.5 . . ?
B1 O1 C35B 118.5(10) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.8(6) . . ?
C30 C29 H29 120.1 . . ?
O2 B1 C33 121.2(8) . . ?
O1 B1 C33 118.5(8) . . ?
O1 B1 O2 120.1(7) . . ?
O1 C35B H35A 109.5 . . ?
O1 C35B H35B 109.5 . . ?
O1 C35B H35C 109.5 . . ?
H35A C35B H35B 109.5 . . ?
H35A C35B H35C 109.5 . . ?
H35B C35B H35C 109.5 . . ?
O2 C35A H35D 109.5 . . ?
O2 C35A H35E 109.5 . . ?
O2 C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N3 2.014(3) . ?
Ir1 N4 2.016(3) . ?
Ir1 N2 2.155(3) . ?
Ir1 N1 2.132(4) . ?
Ir1 C2 2.033(4) . ?
Ir1 C1 2.029(4) . ?
N3 N6 1.389(5) . ?
N3 C8 1.316(5) . ?
N4 N7 1.384(5) . ?
N4 C20 1.306(5) . ?
N6 C7 1.420(5) . ?
N6 C14 1.370(5) . ?
N2 C31 1.336(6) . ?
N2 C27 1.346(6) . ?
N7 C19 1.421(5) . ?
N7 C26 1.376(5) . ?
N1 N5 1.365(5) . ?
N1 C32 1.306(6) . ?
N5 C31 1.400(6) . ?
N5 C34 1.357(6) . ?
C2 C19 1.407(6) . ?
C2 C15 1.389(6) . ?
C1 C7 1.406(6) . ?
C1 C3 1.386(6) . ?
C7 C6 1.390(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.425(6) . ?
C14 C9 1.405(6) . ?
C14 C13 1.411(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(6) . ?
C18 C17 1.404(6) . ?
C26 C21 1.400(6) . ?
C26 C25 1.411(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.385(6) . ?
C4 C5 1.386(6) . ?
C9 C8 1.413(6) . ?
C9 C10 1.403(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.388(6) . ?
C16 C17 1.375(7) . ?
C13 H13 0.9500 . ?
C13 C12 1.377(6) . ?
C3 H3 0.9500 . ?
C21 C22 1.413(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(6) . ?
C15 H15 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.376(7) . ?
C6 H6 0.9500 . ?
C8 H8 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.397(7) . ?
C17 H17 0.9500 . ?
C31 C30 1.376(8) . ?
C23 H23 0.9500 . ?
C23 C22 1.371(7) . ?
C23 C24 1.401(7) . ?
C22 H22 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.378(7) . ?
C24 H24 0.9500 . ?
C11 H11 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.366(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.419(8) . ?
C33 C34 1.364(9) . ?
C33 B1 1.530(10) . ?
C34 H34 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.375(10) . ?
C30 H30 0.9500 . ?
C30 C29 1.371(10) . ?
O2 H2 0.9500 . ?
O2 B1 1.381(11) . ?
O2 C35A 1.393(14) . ?
O1 H1 0.8400 . ?
O1 B1 1.344(12) . ?
O1 C35B 1.372(14) . ?
C29 H29 0.9500 . ?
C35B H35A 0.9800 . ?
C35B H35B 0.9800 . ?
C35B H35C 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N3 N6 C7 14.3(4) . . . . ?
Ir1 N3 N6 C14 -172.5(2) . . . . ?
Ir1 N3 C8 C9 171.8(3) . . . . ?
Ir1 N4 N7 C19 6.9(4) . . . . ?
Ir1 N4 N7 C26 174.9(3) . . . . ?
Ir1 N4 C20 C21 -174.4(3) . . . . ?
Ir1 N2 C31 N5 0.7(6) . . . . ?
Ir1 N2 C31 C30 -178.6(6) . . . . ?
Ir1 N2 C27 C28 178.3(4) . . . . ?
Ir1 N1 N5 C31 -2.0(6) . . . . ?
Ir1 N1 N5 C34 178.5(4) . . . . ?
Ir1 N1 C32 C33 -178.6(4) . . . . ?
Ir1 C2 C19 N7 -6.2(5) . . . . ?
Ir1 C2 C19 C18 173.7(3) . . . . ?
Ir1 C2 C15 C16 -176.0(3) . . . . ?
Ir1 C1 C7 N6 1.0(4) . . . . ?
Ir1 C1 C7 C6 -175.4(3) . . . . ?
Ir1 C1 C3 C4 174.8(3) . . . . ?
N3 N6 C7 C1 -10.0(5) . . . . ?
N3 N6 C7 C6 166.4(4) . . . . ?
N3 N6 C14 C9 -2.4(4) . . . . ?
N3 N6 C14 C13 175.5(4) . . . . ?
N4 N7 C19 C2 -0.4(5) . . . . ?
N4 N7 C19 C18 179.8(4) . . . . ?
N4 N7 C26 C21 1.3(4) . . . . ?
N4 N7 C26 C25 -177.0(5) . . . . ?
N4 C20 C21 C26 0.1(5) . . . . ?
N4 C20 C21 C22 176.5(5) . . . . ?
N6 N3 C8 C9 -0.6(5) . . . . ?
N6 C7 C6 C5 -176.9(4) . . . . ?
N6 C14 C9 C8 1.9(4) . . . . ?
N6 C14 C9 C10 -179.0(4) . . . . ?
N6 C14 C13 C12 -178.2(4) . . . . ?
N2 C31 C30 C29 0.3(12) . . . . ?
N2 C27 C28 C29 0.2(10) . . . . ?
N7 N4 C20 C21 0.8(5) . . . . ?
N7 C26 C21 C20 -0.9(5) . . . . ?
N7 C26 C21 C22 -177.9(4) . . . . ?
N7 C26 C25 C24 177.2(5) . . . . ?
N1 N5 C31 N2 0.9(7) . . . . ?
N1 N5 C31 C30 -179.8(6) . . . . ?
N1 N5 C34 C33 1.0(7) . . . . ?
N1 C32 C33 C34 0.1(7) . . . . ?
N1 C32 C33 B1 -178.6(7) . . . . ?
N5 N1 C32 C33 0.5(6) . . . . ?
N5 C31 C30 C29 -178.9(7) . . . . ?
C1 C7 C6 C5 -0.8(6) . . . . ?
C7 N6 C14 C9 168.8(4) . . . . ?
C7 N6 C14 C13 -13.4(7) . . . . ?
C7 C1 C3 C4 -0.3(6) . . . . ?
C20 N4 N7 C19 -169.3(4) . . . . ?
C20 N4 N7 C26 -1.3(4) . . . . ?
C20 C21 C22 C23 -176.1(5) . . . . ?
C14 N6 C7 C1 179.2(4) . . . . ?
C14 N6 C7 C6 -4.4(7) . . . . ?
C14 C9 C8 N3 -0.8(5) . . . . ?
C14 C9 C10 C11 -2.7(6) . . . . ?
C14 C13 C12 C11 -1.8(6) . . . . ?
C19 N7 C26 C21 165.9(4) . . . . ?
C19 N7 C26 C25 -12.4(8) . . . . ?
C19 C2 C15 C16 2.1(6) . . . . ?
C19 C18 C17 C16 0.8(7) . . . . ?
C26 N7 C19 C2 -164.3(4) . . . . ?
C26 N7 C19 C18 15.8(7) . . . . ?
C26 C21 C22 C23 0.0(7) . . . . ?
C26 C25 C24 C23 0.5(8) . . . . ?
C4 C5 C6 C7 0.9(6) . . . . ?
C9 C14 C13 C12 -0.6(6) . . . . ?
C9 C10 C11 C12 0.4(7) . . . . ?
C13 C14 C9 C8 -176.2(4) . . . . ?
C13 C14 C9 C10 2.9(6) . . . . ?
C13 C12 C11 C10 1.9(7) . . . . ?
C3 C1 C7 N6 176.8(3) . . . . ?
C3 C1 C7 C6 0.5(6) . . . . ?
C3 C4 C5 C6 -0.8(6) . . . . ?
C21 C26 C25 C24 -0.9(7) . . . . ?
C5 C4 C3 C1 0.4(6) . . . . ?
C15 C2 C19 N7 175.4(4) . . . . ?
C15 C2 C19 C18 -4.7(6) . . . . ?
C15 C16 C17 C18 -3.4(7) . . . . ?
C25 C26 C21 C20 177.7(4) . . . . ?
C25 C26 C21 C22 0.7(7) . . . . ?
C8 N3 N6 C7 -171.3(3) . . . . ?
C8 N3 N6 C14 1.9(4) . . . . ?
C8 C9 C10 C11 176.1(5) . . . . ?
C17 C18 C19 N7 -176.8(4) . . . . ?
C17 C18 C19 C2 3.3(7) . . . . ?
C17 C16 C15 C2 1.9(7) . . . . ?
C31 N2 C27 C28 -1.1(8) . . . . ?
C31 N5 C34 C33 -178.4(6) . . . . ?
C31 C30 C29 C28 -1.2(14) . . . . ?
C22 C23 C24 C25 0.2(8) . . . . ?
C10 C9 C8 N3 -179.7(5) . . . . ?
C24 C23 C22 C21 -0.4(7) . . . . ?
C27 N2 C31 N5 -179.9(4) . . . . ?
C27 N2 C31 C30 0.9(8) . . . . ?
C27 C28 C29 C30 0.9(13) . . . . ?
C32 N1 N5 C31 178.6(5) . . . . ?
C32 N1 N5 C34 -0.9(6) . . . . ?
C32 C33 C34 N5 -0.7(7) . . . . ?
C32 C33 B1 O2 -173.8(7) . . . . ?
C32 C33 B1 O1 1.4(13) . . . . ?
C34 N5 C31 N2 -179.7(5) . . . . ?
C34 N5 C31 C30 -0.4(10) . . . . ?
C34 C33 B1 O2 7.7(13) . . . . ?
C34 C33 B1 O1 -177.1(8) . . . . ?
B1 C33 C34 N5 178.2(7) . . . . ?
C35B O1 B1 C33 179.9(11) . . . . ?
C35B O1 B1 O2 -4.9(16) . . . . ?
C35A O2 B1 C33 -180.0(12) . . . . ?
C35A O2 B1 O1 4.9(17) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.826 0.000 0.500 229.2 59.7 '1.5 C4H10O1'
