#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:48:31 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303782 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/93/7719343.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_7719343
loop_
_publ_author_name
'U, Sreelekha'
'Das, Rishav'
'Latha Laxmi, Indrani Paramasivan'
'Roy, Nilmadhab'
'Roy, Riona'
'Mathivathanan, Logesh'
'Ramasamy, Tamizhselvi'
'Chakrabarty, Rinku'
'Paira, Priyankar'
_publ_section_title
;
 Butterfly-like photo-responsive cyclometalated Ir(III) complex: emergence
 of a future cancer therapeutic agent.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14728
_journal_page_last               14739
_journal_paper_doi               10.1039/d5dt01164g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C52 H38 Ir2 N8, 2(Cl), 4[CH4O], 4[H2O]'
_chemical_formula_sum            'C56 H62 Cl2 Ir2 N8 O8'
_chemical_formula_weight         1430.43
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-06-17
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-08-01 deposited with the CCDC.	2025-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.918(5)
_cell_length_b                   27.918(5)
_cell_length_c                   14.433(3)
_cell_measurement_reflns_used    9495
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      25.64
_cell_measurement_theta_min      2.16
_cell_volume                     11249(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX 4 (Bruker Inc.)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            114713
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_min         2.157
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.883
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0797 before and 0.0673 after correction.
The Ratio of minimum to maximum transmission is 0.7093.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_description       block
_exptl_crystal_F_000             5648
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5151
_refine_ls_number_restraints     270
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0293
_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)+(0.0387P)²+46.9261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4080
_reflns_number_total             5151
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01164g2.cif
_cod_data_source_block           irdbpym_120123_0m_a
_cod_depositor_comments          'Adding full bibliography for 7719343.cif.'
_cod_original_cell_volume        11249(5)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7719343
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.491
_shelx_estimated_absorpt_t_min   0.413
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C25(H25), C26(H26)
;
_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+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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 0.08392(2) 0.44393(2) 0.54162(2) 0.04439(8) Uani 1 1 d . . . . .
N1 N 0.05891(13) 0.49911(14) 0.4484(3) 0.0459(9) Uani 1 1 d . . . . .
N2 N -0.01110(13) 0.54396(13) 0.4123(3) 0.0439(9) Uani 1 1 d . . . . .
N3 N 0.06284(14) 0.38614(15) 0.4637(3) 0.0540(10) Uani 1 1 d . . . . .
N4 N 0.11483(16) 0.49550(14) 0.6229(3) 0.0563(10) Uani 1 1 d . . . . .
C1 C 0.1113(2) 0.3955(2) 0.7238(5) 0.0749(17) Uani 1 1 d . . . . .
H1 H 0.121594 0.425043 0.745693 0.090 Uiso 1 1 calc R U . . .
C2 C 0.1710(2) 0.40764(19) 0.4310(4) 0.0594(13) Uani 1 1 d . . . . .
H2 H 0.150518 0.388557 0.396075 0.071 Uiso 1 1 calc R U . . .
C3 C 0.01302(16) 0.51169(17) 0.4620(3) 0.0430(10) Uani 1 1 d . . . . .
C4 C 0.01267(19) 0.56471(18) 0.3420(4) 0.0569(13) Uani 1 1 d . . . . .
H4 H -0.003042 0.586910 0.304736 0.068 Uiso 1 1 calc R U . . .
C5 C 0.0596(2) 0.5538(2) 0.3240(4) 0.0611(14) Uani 1 1 d . . . . .
H5 H 0.075894 0.568410 0.275449 0.073 Uiso 1 1 calc R U . . .
C6 C 0.08198(17) 0.5210(2) 0.3790(4) 0.0555(13) Uani 1 1 d . . . . .
H6 H 0.113974 0.513636 0.367999 0.067 Uiso 1 1 calc R U . . .
C7 C 0.09597(17) 0.39104(17) 0.6336(4) 0.0537(12) Uani 1 1 d . . . . .
C8 C 0.1114(3) 0.3562(3) 0.7821(6) 0.103(2) Uani 1 1 d . . . . .
H8 H 0.121856 0.359832 0.842900 0.124 Uiso 1 1 calc R U . . .
C9 C 0.0967(3) 0.3125(3) 0.7528(6) 0.100(2) Uani 1 1 d . . . . .
H9 H 0.096491 0.286759 0.793657 0.120 Uiso 1 1 calc R U . . .
C10 C 0.0822(2) 0.3063(2) 0.6636(6) 0.0873(19) Uani 1 1 d . . . . .
H10 H 0.072533 0.276212 0.643060 0.105 Uiso 1 1 calc R U . . .
C11 C 0.08186(18) 0.34567(19) 0.6028(5) 0.0626(13) Uani 1 1 d . . . . .
C12 C 0.15216(17) 0.43802(17) 0.4977(4) 0.0490(11) Uani 1 1 d . . . . .
C13 C 0.2208(2) 0.4053(2) 0.4155(5) 0.0713(16) Uani 1 1 d . . . . .
H13 H 0.232795 0.385117 0.369890 0.086 Uiso 1 1 calc R U . . .
C14 C 0.2514(2) 0.4325(3) 0.4670(5) 0.0804(18) Uani 1 1 d . . . . .
H14 H 0.284346 0.429427 0.458922 0.096 Uiso 1 1 calc R U . . .
C15 C 0.2340(2) 0.4641(3) 0.5299(5) 0.0781(17) Uani 1 1 d . . . . .
H15 H 0.255010 0.483587 0.562811 0.094 Uiso 1 1 calc R U . . .
C16 C 0.18493(18) 0.4676(2) 0.5455(4) 0.0583(13) Uani 1 1 d . . . . .
C17 C 0.06718(18) 0.3428(2) 0.5058(5) 0.0626(13) Uani 1 1 d . . . . .
C18 C 0.0593(3) 0.3009(3) 0.4560(6) 0.091(2) Uani 1 1 d . . . . .
H18 H 0.062643 0.271151 0.484248 0.109 Uiso 1 1 calc R U . . .
C19 C 0.0463(3) 0.3043(3) 0.3635(7) 0.104(2) Uani 1 1 d . . . . .
H19 H 0.041352 0.276460 0.329409 0.125 Uiso 1 1 calc R U . . .
C20 C 0.0405(3) 0.3481(3) 0.3214(6) 0.096(2) Uani 1 1 d . . . . .
H20 H 0.030969 0.350629 0.259849 0.115 Uiso 1 1 calc R U . . .
C21 C 0.0497(2) 0.3880(2) 0.3745(4) 0.0717(15) Uani 1 1 d . . . . .
H21 H 0.046471 0.417923 0.346949 0.086 Uiso 1 1 calc R U . . .
C22 C 0.1633(2) 0.5007(2) 0.6117(4) 0.0647(14) Uani 1 1 d . . . . .
C23 C 0.1873(3) 0.5353(3) 0.6635(6) 0.093(2) Uani 1 1 d . . . . .
H23 H 0.219977 0.540078 0.655643 0.112 Uiso 1 1 calc R U . . .
C24 C 0.1619(4) 0.5626(3) 0.7268(6) 0.110(3) Uani 1 1 d . . . . .
H24 H 0.177766 0.585582 0.761949 0.132 Uiso 1 1 calc R U . . .
C25 C 0.1144(3) 0.5560(3) 0.7380(6) 0.099(2) Uani 1 1 d . . . . .
H25 H 0.097449 0.573767 0.781531 0.119 Uiso 1 1 calc R U . . .
C26 C 0.0918(3) 0.5230(2) 0.6842(4) 0.0728(16) Uani 1 1 d . . . . .
H26 H 0.058881 0.519461 0.690472 0.087 Uiso 1 1 calc R U . . .
Cl1 Cl 0.0165(2) 0.4644(2) 0.1898(4) 0.271(3) Uani 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 N2 77.09(14) . 9_566 ?
N3 Ir1 N1 97.25(17) . . ?
N3 Ir1 N2 91.25(15) . 9_566 ?
N4 Ir1 N1 89.51(16) . . ?
N4 Ir1 N2 96.32(17) . 9_566 ?
N4 Ir1 N3 170.83(16) . . ?
C7 Ir1 N1 170.74(17) . . ?
C7 Ir1 N2 93.95(17) . 9_566 ?
C7 Ir1 N3 80.4(2) . . ?
C7 Ir1 N4 93.9(2) . . ?
C7 Ir1 C12 89.39(19) . . ?
C12 Ir1 N1 99.67(16) . . ?
C12 Ir1 N2 175.70(16) . 9_566 ?
C12 Ir1 N3 91.97(19) . . ?
C12 Ir1 N4 80.7(2) . . ?
C3 N1 Ir1 113.8(3) . . ?
C6 N1 Ir1 129.5(3) . . ?
C6 N1 C3 116.7(4) . . ?
C3 N2 Ir1 114.5(3) . 9_566 ?
C3 N2 C4 116.6(4) . . ?
C4 N2 Ir1 128.9(3) . 9_566 ?
C17 N3 Ir1 115.4(4) . . ?
C21 N3 Ir1 125.1(4) . . ?
C21 N3 C17 119.2(5) . . ?
C22 N4 Ir1 115.1(4) . . ?
C26 N4 Ir1 125.6(4) . . ?
C26 N4 C22 119.4(5) . . ?
C7 C1 H1 119.8 . . ?
C7 C1 C8 120.4(7) . . ?
C8 C1 H1 119.8 . . ?
C12 C2 H2 119.6 . . ?
C12 C2 C13 120.8(6) . . ?
C13 C2 H2 119.6 . . ?
N1 C3 C3 117.7(5) . 9_566 ?
N2 C3 N1 125.4(4) . . ?
N2 C3 C3 116.8(5) . 9_566 ?
N2 C4 H4 119.4 . . ?
N2 C4 C5 121.2(5) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.6(5) . . ?
C6 C5 H5 120.7 . . ?
N1 C6 C5 121.5(5) . . ?
N1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C1 C7 Ir1 127.6(4) . . ?
C1 C7 C11 118.0(5) . . ?
C11 C7 Ir1 114.0(4) . . ?
C1 C8 H8 119.2 . . ?
C9 C8 C1 121.5(8) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.1(7) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.5(7) . . ?
C11 C10 H10 120.3 . . ?
C7 C11 C10 120.5(6) . . ?
C7 C11 C17 115.8(5) . . ?
C10 C11 C17 123.8(6) . . ?
C2 C12 Ir1 128.8(4) . . ?
C2 C12 C16 116.8(5) . . ?
C16 C12 Ir1 114.3(4) . . ?
C2 C13 H13 119.8 . . ?
C14 C13 C2 120.5(6) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.1(6) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.5(6) . . ?
C16 C15 H15 119.7 . . ?
C12 C16 C22 115.0(5) . . ?
C15 C16 C12 121.1(6) . . ?
C15 C16 C22 123.9(6) . . ?
N3 C17 C11 113.8(5) . . ?
N3 C17 C18 120.2(7) . . ?
C18 C17 C11 126.0(6) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.9(7) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.1(7) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 121.6 . . ?
C19 C20 C21 116.9(8) . . ?
C21 C20 H20 121.6 . . ?
N3 C21 C20 123.7(7) . . ?
N3 C21 H21 118.1 . . ?
C20 C21 H21 118.1 . . ?
N4 C22 C16 114.7(5) . . ?
N4 C22 C23 119.0(6) . . ?
C23 C22 C16 126.3(6) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.4(7) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.5(7) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.7 . . ?
C24 C25 C26 118.7(8) . . ?
C26 C25 H25 120.7 . . ?
N4 C26 C25 123.0(7) . . ?
N4 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
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 N1 2.161(4) . ?
Ir1 N2 2.165(4) 9_566 ?
Ir1 N3 2.053(4) . ?
Ir1 N4 2.047(4) . ?
Ir1 C7 2.014(5) . ?
Ir1 C12 2.015(5) . ?
N1 C3 1.343(6) . ?
N1 C6 1.338(6) . ?
N2 C3 1.334(6) . ?
N2 C4 1.345(6) . ?
N3 C17 1.361(7) . ?
N3 C21 1.339(7) . ?
N4 C22 1.371(7) . ?
N4 C26 1.337(7) . ?
C1 H1 0.9300 . ?
C1 C7 1.375(8) . ?
C1 C8 1.382(9) . ?
C2 H2 0.9300 . ?
C2 C12 1.387(8) . ?
C2 C13 1.409(8) . ?
C3 C3 1.469(9) 9_566 ?
C4 H4 0.9300 . ?
C4 C5 1.371(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.362(7) . ?
C6 H6 0.9300 . ?
C7 C11 1.399(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.355(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.360(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.408(8) . ?
C11 C17 1.460(9) . ?
C12 C16 1.413(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.365(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.355(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(8) . ?
C16 C22 1.459(8) . ?
C17 C18 1.389(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.375(12) . ?
C20 H20 0.9300 . ?
C20 C21 1.376(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.393(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.383(11) . ?
C24 H24 0.9300 . ?
C24 C25 1.348(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.359(9) . ?
C26 H26 0.9300 . ?
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 N1 C3 N2 -178.3(4) . . . . ?
Ir1 N1 C3 C3 2.0(7) . . . 9_566 ?
Ir1 N1 C6 C5 176.9(4) . . . . ?
Ir1 N2 C3 N1 -178.1(4) 9_566 . . . ?
Ir1 N2 C3 C3 1.6(7) 9_566 . . 9_566 ?
Ir1 N2 C4 C5 177.9(4) 9_566 . . . ?
Ir1 N3 C17 C11 5.6(5) . . . . ?
Ir1 N3 C17 C18 -172.5(4) . . . . ?
Ir1 N3 C21 C20 172.9(5) . . . . ?
Ir1 N4 C22 C16 -1.6(6) . . . . ?
Ir1 N4 C22 C23 179.3(5) . . . . ?
Ir1 N4 C26 C25 178.4(5) . . . . ?
Ir1 C7 C11 C10 -171.6(4) . . . . ?
Ir1 C7 C11 C17 8.2(6) . . . . ?
Ir1 C12 C16 C15 173.4(4) . . . . ?
Ir1 C12 C16 C22 -5.8(6) . . . . ?
N2 C4 C5 C6 0.4(9) . . . . ?
N3 C17 C18 C19 -0.9(9) . . . . ?
N4 C22 C23 C24 1.9(10) . . . . ?
C1 C7 C11 C10 1.8(8) . . . . ?
C1 C7 C11 C17 -178.4(5) . . . . ?
C1 C8 C9 C10 1.3(13) . . . . ?
C2 C12 C16 C15 -3.7(8) . . . . ?
C2 C12 C16 C22 177.0(5) . . . . ?
C2 C13 C14 C15 -3.8(9) . . . . ?
C3 N1 C6 C5 -1.1(8) . . . . ?
C3 N2 C4 C5 -1.4(8) . . . . ?
C4 N2 C3 N1 1.3(7) . . . . ?
C4 N2 C3 C3 -179.0(5) . . . 9_566 ?
C4 C5 C6 N1 0.9(9) . . . . ?
C6 N1 C3 N2 0.0(7) . . . . ?
C6 N1 C3 C3 -179.8(5) . . . 9_566 ?
C7 C1 C8 C9 0.0(12) . . . . ?
C7 C11 C17 N3 -9.1(7) . . . . ?
C7 C11 C17 C18 168.9(6) . . . . ?
C8 C1 C7 Ir1 170.9(5) . . . . ?
C8 C1 C7 C11 -1.6(9) . . . . ?
C8 C9 C10 C11 -1.0(12) . . . . ?
C9 C10 C11 C7 -0.5(10) . . . . ?
C9 C10 C11 C17 179.7(6) . . . . ?
C10 C11 C17 N3 170.8(5) . . . . ?
C10 C11 C17 C18 -11.3(9) . . . . ?
C11 C17 C18 C19 -178.8(6) . . . . ?
C12 C2 C13 C14 0.9(8) . . . . ?
C12 C16 C22 N4 4.9(7) . . . . ?
C12 C16 C22 C23 -176.1(6) . . . . ?
C13 C2 C12 Ir1 -173.9(4) . . . . ?
C13 C2 C12 C16 2.7(7) . . . . ?
C13 C14 C15 C16 2.8(10) . . . . ?
C14 C15 C16 C12 1.0(9) . . . . ?
C14 C15 C16 C22 -179.8(6) . . . . ?
C15 C16 C22 N4 -174.3(5) . . . . ?
C15 C16 C22 C23 4.7(10) . . . . ?
C16 C22 C23 C24 -177.0(7) . . . . ?
C17 N3 C21 C20 -0.8(9) . . . . ?
C17 C18 C19 C20 -0.9(11) . . . . ?
C18 C19 C20 C21 1.8(12) . . . . ?
C19 C20 C21 N3 -1.0(10) . . . . ?
C21 N3 C17 C11 179.9(5) . . . . ?
C21 N3 C17 C18 1.7(8) . . . . ?
C22 N4 C26 C25 -0.9(9) . . . . ?
C22 C23 C24 C25 -0.5(13) . . . . ?
C23 C24 C25 C26 -1.6(14) . . . . ?
C24 C25 C26 N4 2.4(12) . . . . ?
C26 N4 C22 C16 177.8(5) . . . . ?
C26 N4 C22 C23 -1.2(8) . . . . ?
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 -0.740 -0.338 -0.022 3402.6 812.3 '32 MeOH,32 H2O'
