# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_sh034_01
_database_code_depnum_ccdc_archive 'CCDC 2174008'
loop_
_audit_author_name
_audit_author_address
'Susana Herrera'
;Florida International University
United States of America
;
_audit_update_record             
;
2022-08-22 deposited with the CCDC.	2022-09-01 downloaded from the CCDC.
;
_audit_creation_date             2022-05-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            mer-[InCl3(pzH)3]
_chemical_name_systematic        InCl3(C3N2H4)3
_chemical_formula_moiety         'C9 H12 Cl3 In N6'
_chemical_formula_sum            'C9 H12 Cl3 In N6'
_chemical_formula_weight         425.42
_chemical_melting_point          ?
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'
In In -0.7276 1.3100 '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/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                   8.6493(8)
_cell_length_b                   14.1766(13)
_cell_length_c                   12.8875(12)
_cell_angle_alpha                90
_cell_angle_beta                 106.311(3)
_cell_angle_gamma                90
_cell_volume                     1516.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9706
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.836
_shelx_estimated_absorpt_T_min   0.774
_exptl_absorpt_coefficient_mu    2.082
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0464 before and 0.0403 after correction.
The Ratio of minimum to maximum transmission is 0.9447.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             832
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.089
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19686
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.047
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_min         2.542
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2434
_reflns_number_total             2675
_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       'SAINT V8.40A (Bruker, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.00408(17)
_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   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2675
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0181
_refine_ls_restrained_S_all      1.161
_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)+(0.0098P)²+1.1064P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0364
_refine_ls_wR_factor_ref         0.0378
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), N6(H6), C1(H1), C2(H2A), C3(H3), C4(H4A), C5(H5), C6(H6A),
 C7(H7), C8(H8), C9(H9)
;
_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
In1 In 0.34227(2) 0.34751(2) 0.67164(2) 0.02851(7) Uani 1 1 d . . . . .
Cl1 Cl 0.44553(7) 0.21085(4) 0.78949(5) 0.03920(15) Uani 1 1 d . . . . .
Cl2 Cl 0.38092(8) 0.27636(5) 0.50722(5) 0.04722(17) Uani 1 1 d . . . . .
Cl3 Cl 0.23323(8) 0.49521(5) 0.57487(5) 0.04620(16) Uani 1 1 d . . . . .
N1 N 0.5922(2) 0.41028(13) 0.72288(15) 0.0324(4) Uani 1 1 d . . . . .
N2 N 0.7129(2) 0.37505(14) 0.80455(16) 0.0373(5) Uani 1 1 d . . . . .
H2 H 0.703663 0.326919 0.842986 0.045 Uiso 1 1 calc R U . . .
N3 N 0.3089(2) 0.42280(13) 0.82191(15) 0.0335(4) Uani 1 1 d . . . . .
N4 N 0.2468(2) 0.50976(13) 0.82023(17) 0.0391(5) Uani 1 1 d . . . . .
H4 H 0.215620 0.544122 0.763159 0.047 Uiso 1 1 calc R U . . .
N5 N 0.0882(2) 0.29420(14) 0.64706(16) 0.0350(5) Uani 1 1 d . . . . .
N6 N -0.0399(2) 0.33301(14) 0.57544(16) 0.0385(5) Uani 1 1 d . . . . .
H6 H -0.033830 0.376477 0.530189 0.046 Uiso 1 1 calc R U . . .
C1 C 0.6546(3) 0.48374(18) 0.6857(2) 0.0427(6) Uani 1 1 d . . . . .
H1 H 0.598943 0.522265 0.629131 0.051 Uiso 1 1 calc R U . . .
C2 C 0.8151(3) 0.4950(2) 0.7436(2) 0.0513(7) Uani 1 1 d . . . . .
H2A H 0.885635 0.541281 0.733437 0.062 Uiso 1 1 calc R U . . .
C3 C 0.8480(3) 0.4247(2) 0.8177(2) 0.0469(7) Uani 1 1 d . . . . .
H3 H 0.946416 0.413139 0.868309 0.056 Uiso 1 1 calc R U . . .
C4 C 0.3409(3) 0.39565(19) 0.9236(2) 0.0483(7) Uani 1 1 d . . . . .
H4A H 0.386166 0.337816 0.949744 0.058 Uiso 1 1 calc R U . . .
C5 C 0.2983(4) 0.4647(2) 0.9860(2) 0.0585(8) Uani 1 1 d . . . . .
H5 H 0.308040 0.462198 1.059706 0.070 Uiso 1 1 calc R U . . .
C6 C 0.2396(3) 0.53619(19) 0.9177(2) 0.0486(7) Uani 1 1 d . . . . .
H6A H 0.201141 0.593475 0.935440 0.058 Uiso 1 1 calc R U . . .
C7 C 0.0268(3) 0.23120(18) 0.7006(2) 0.0439(6) Uani 1 1 d . . . . .
H7 H 0.087234 0.193256 0.756184 0.053 Uiso 1 1 calc R U . . .
C8 C -0.1393(3) 0.22981(19) 0.6625(2) 0.0471(7) Uani 1 1 d . . . . .
H8 H -0.210025 0.191633 0.686148 0.057 Uiso 1 1 calc R U . . .
C9 C -0.1774(3) 0.29559(19) 0.5835(2) 0.0448(6) Uani 1 1 d . . . . .
H9 H -0.280583 0.311772 0.542264 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
In1 Cl1 2.4690(6) . ?
In1 Cl2 2.4530(6) . ?
In1 Cl3 2.4836(6) . ?
In1 N1 2.2581(18) . ?
In1 N3 2.2994(19) . ?
In1 N5 2.2603(19) . ?
N1 N2 1.353(3) . ?
N1 C1 1.323(3) . ?
N2 H2 0.8600 . ?
N2 C3 1.333(3) . ?
N3 N4 1.342(3) . ?
N3 C4 1.318(3) . ?
N4 H4 0.8600 . ?
N4 C6 1.329(3) . ?
N5 N6 1.345(3) . ?
N5 C7 1.327(3) . ?
N6 H6 0.8600 . ?
N6 C9 1.333(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.388(4) . ?
C2 H2A 0.9300 . ?
C2 C3 1.355(4) . ?
C3 H3 0.9300 . ?
C4 H4A 0.9300 . ?
C4 C5 1.381(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.345(4) . ?
C6 H6A 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.382(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.352(4) . ?
C9 H9 0.9300 . ?

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
Cl1 In1 Cl3 172.39(2) . . ?
Cl2 In1 Cl1 95.46(2) . . ?
Cl2 In1 Cl3 92.15(2) . . ?
N1 In1 Cl1 88.75(5) . . ?
N1 In1 Cl2 93.62(5) . . ?
N1 In1 Cl3 90.69(5) . . ?
N1 In1 N3 84.67(7) . . ?
N1 In1 N5 170.36(7) . . ?
N3 In1 Cl1 87.45(5) . . ?
N3 In1 Cl2 176.60(5) . . ?
N3 In1 Cl3 84.94(5) . . ?
N5 In1 Cl1 89.62(5) . . ?
N5 In1 Cl2 95.99(5) . . ?
N5 In1 Cl3 89.68(5) . . ?
N5 In1 N3 85.76(7) . . ?
N2 N1 In1 123.25(14) . . ?
C1 N1 In1 131.19(17) . . ?
C1 N1 N2 105.6(2) . . ?
N1 N2 H2 124.4 . . ?
C3 N2 N1 111.2(2) . . ?
C3 N2 H2 124.4 . . ?
N4 N3 In1 123.84(15) . . ?
C4 N3 In1 131.34(16) . . ?
C4 N3 N4 104.8(2) . . ?
N3 N4 H4 124.2 . . ?
C6 N4 N3 111.6(2) . . ?
C6 N4 H4 124.2 . . ?
N6 N5 In1 122.72(15) . . ?
C7 N5 In1 131.86(17) . . ?
C7 N5 N6 105.0(2) . . ?
N5 N6 H6 124.3 . . ?
C9 N6 N5 111.4(2) . . ?
C9 N6 H6 124.3 . . ?
N1 C1 H1 124.9 . . ?
N1 C1 C2 110.1(2) . . ?
C2 C1 H1 124.9 . . ?
C1 C2 H2A 127.0 . . ?
C3 C2 C1 105.9(2) . . ?
C3 C2 H2A 127.0 . . ?
N2 C3 C2 107.2(2) . . ?
N2 C3 H3 126.4 . . ?
C2 C3 H3 126.4 . . ?
N3 C4 H4A 124.6 . . ?
N3 C4 C5 110.9(2) . . ?
C5 C4 H4A 124.6 . . ?
C4 C5 H5 127.3 . . ?
C6 C5 C4 105.4(2) . . ?
C6 C5 H5 127.3 . . ?
N4 C6 C5 107.3(2) . . ?
N4 C6 H6A 126.4 . . ?
C5 C6 H6A 126.4 . . ?
N5 C7 H7 124.7 . . ?
N5 C7 C8 110.6(2) . . ?
C8 C7 H7 124.7 . . ?
C7 C8 H8 127.2 . . ?
C9 C8 C7 105.5(2) . . ?
C9 C8 H8 127.2 . . ?
N6 C9 C8 107.4(2) . . ?
N6 C9 H9 126.3 . . ?
C8 C9 H9 126.3 . . ?

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
In1 N1 N2 C3 179.58(16) . . . . ?
In1 N1 C1 C2 -179.90(17) . . . . ?
In1 N3 N4 C6 179.46(17) . . . . ?
In1 N3 C4 C5 -179.18(19) . . . . ?
In1 N5 N6 C9 -173.77(16) . . . . ?
In1 N5 C7 C8 173.23(17) . . . . ?
N1 N2 C3 C2 0.6(3) . . . . ?
N1 C1 C2 C3 0.1(3) . . . . ?
N2 N1 C1 C2 0.2(3) . . . . ?
N3 N4 C6 C5 -0.1(3) . . . . ?
N3 C4 C5 C6 -0.6(4) . . . . ?
N4 N3 C4 C5 0.5(3) . . . . ?
N5 N6 C9 C8 -0.2(3) . . . . ?
N5 C7 C8 C9 -0.6(3) . . . . ?
N6 N5 C7 C8 0.4(3) . . . . ?
C1 N1 N2 C3 -0.5(3) . . . . ?
C1 C2 C3 N2 -0.5(3) . . . . ?
C4 N3 N4 C6 -0.2(3) . . . . ?
C4 C5 C6 N4 0.4(4) . . . . ?
C7 N5 N6 C9 -0.1(3) . . . . ?
C7 C8 C9 N6 0.5(3) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_original_sample_id SH206
_olex2_submission_special_instructions 'No special instructions were received'


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol, dichloromethane'
####################################################################### 
# 
# 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_sh030_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2174009'
loop_
_audit_author_name
_audit_author_address
'Susana Herrera'
;Florida International University
United States of America
;
_audit_update_record             
;
2022-08-22 deposited with the CCDC.	2022-09-01 downloaded from the CCDC.
;
_audit_creation_date             2021-11-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            mer-[InCl3(4-Cl-pzH)3]
_chemical_name_systematic        InCl3(N2C3ClH3)3
_chemical_formula_moiety         'C9 H9 Cl6 In N6'
_chemical_formula_sum            'C9 H9 Cl6 In N6'
_chemical_formula_weight         528.74
_chemical_melting_point          ?
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'
In In -0.7276 1.3100 '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      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                   6.8851(11)
_cell_length_b                   10.5525(18)
_cell_length_c                   12.437(2)
_cell_angle_alpha                78.541(5)
_cell_angle_beta                 89.430(5)
_cell_angle_gamma                87.010(5)
_cell_volume                     884.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.83
_shelx_estimated_absorpt_T_max   0.623
_shelx_estimated_absorpt_T_min   0.511
_exptl_absorpt_coefficient_mu    2.244
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0660 before and 0.0412 after correction.
The Ratio of minimum to maximum transmission is 0.8865.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             512
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.233
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12966
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.099
_diffrn_reflns_theta_min         2.827
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Photon 100 Detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3643
_reflns_number_total             3883
_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       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.0294(9)
_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   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3883
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0238
_refine_ls_restrained_S_all      1.106
_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)+(0.0191P)²+0.9542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0554
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N4(H4), N6(H6), C4(H4A), C6(H6A), C3(H3), C1(H1), C7(H7), C9(H9)
;
_atom_sites_solution_hydrogens   mixed
_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
In1 In 0.16948(2) 0.32089(2) 0.79814(2) 0.03029(7) Uani 1 1 d . . . . .
Cl6 Cl 0.42910(9) 0.18503(7) 0.90188(5) 0.04287(15) Uani 1 1 d . . . . .
Cl5 Cl -0.03780(10) 0.33630(7) 0.95723(6) 0.04576(16) Uani 1 1 d . . . . .
Cl4 Cl -0.05797(10) 0.46153(7) 0.66805(6) 0.04645(16) Uani 1 1 d . . . . .
Cl2 Cl 0.37818(11) 0.85477(7) 0.83109(7) 0.05115(18) Uani 1 1 d . . . . .
Cl1 Cl 0.7529(2) 0.18590(18) 0.46405(8) 0.1295(7) Uani 1 1 d . . . . .
Cl3 Cl -0.16157(14) -0.15412(9) 0.67824(9) 0.0707(3) Uani 1 1 d . . . . .
N3 N 0.3369(3) 0.4949(2) 0.81388(18) 0.0365(4) Uani 1 1 d . . . . .
N4 N 0.5182(3) 0.4931(2) 0.85461(19) 0.0410(5) Uani 1 1 d . . . . .
H4 H 0.594374 0.424784 0.870544 0.049 Uiso 1 1 calc R U . . .
N1 N 0.3427(3) 0.2985(2) 0.64307(16) 0.0359(5) Uani 1 1 d . . . . .
N2 N 0.2970(4) 0.3656(3) 0.54227(19) 0.0444(6) Uani 1 1 d . . . . .
N5 N 0.0123(3) 0.1415(2) 0.78271(18) 0.0364(5) Uani 1 1 d . . . . .
N6 N -0.0959(3) 0.0831(2) 0.8685(2) 0.0452(5) Uani 1 1 d . . . . .
H6 H -0.113189 0.111255 0.928402 0.054 Uiso 1 1 calc R U . . .
C4 C 0.2682(4) 0.6170(2) 0.8013(2) 0.0373(5) Uani 1 1 d . . . . .
H4A H 0.145015 0.647409 0.774962 0.045 Uiso 1 1 calc R U . . .
C5 C 0.4072(4) 0.6923(2) 0.8331(2) 0.0362(5) Uani 1 1 d . . . . .
C6 C 0.5645(4) 0.6104(3) 0.8671(2) 0.0428(6) Uani 1 1 d . . . . .
H6A H 0.681291 0.632208 0.893709 0.051 Uiso 1 1 calc R U . . .
C3 C 0.4229(4) 0.3397(3) 0.4669(2) 0.0520(7) Uani 1 1 d . . . . .
H3 H 0.419802 0.374706 0.392134 0.062 Uiso 1 1 calc R U . . .
C2 C 0.5562(5) 0.2522(4) 0.5209(2) 0.0585(9) Uani 1 1 d . . . . .
C1 C 0.5011(4) 0.2279(3) 0.6302(2) 0.0540(8) Uani 1 1 d . . . . .
H1 H 0.566349 0.170296 0.686125 0.065 Uiso 1 1 calc R U . . .
C7 C 0.0053(4) 0.0696(3) 0.7092(2) 0.0424(6) Uani 1 1 d . . . . .
H7 H 0.067206 0.086035 0.641390 0.051 Uiso 1 1 calc R U . . .
C8 C -0.1086(4) -0.0357(3) 0.7469(2) 0.0414(6) Uani 1 1 d . . . . .
C9 C -0.1713(4) -0.0222(3) 0.8483(3) 0.0482(7) Uani 1 1 d . . . . .
H9 H -0.251756 -0.076806 0.894591 0.058 Uiso 1 1 calc R U . . .
H2 H 0.206(5) 0.412(3) 0.537(3) 0.058(10) Uiso 1 1 d . . . . .


_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
In1 Cl6 2.4411(7) . ?
In1 Cl5 2.4547(7) . ?
In1 Cl4 2.4751(7) . ?
In1 N3 2.260(2) . ?
In1 N1 2.303(2) . ?
In1 N5 2.270(2) . ?
Cl2 C5 1.711(3) . ?
Cl1 C2 1.703(3) . ?
Cl3 C8 1.704(3) . ?
N3 N4 1.350(3) . ?
N3 C4 1.330(3) . ?
N4 H4 0.8600 . ?
N4 C6 1.332(4) . ?
N1 N2 1.343(3) . ?
N1 C1 1.315(3) . ?
N2 C3 1.329(4) . ?
N2 H2 0.77(4) . ?
N5 N6 1.358(3) . ?
N5 C7 1.302(4) . ?
N6 H6 0.8600 . ?
N6 C9 1.320(4) . ?
C4 H4A 0.9300 . ?
C4 C5 1.384(4) . ?
C5 C6 1.365(4) . ?
C6 H6A 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.350(4) . ?
C2 C1 1.385(4) . ?
C1 H1 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.395(4) . ?
C8 C9 1.361(4) . ?
C9 H9 0.9300 . ?

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
Cl6 In1 Cl5 95.88(3) . . ?
Cl6 In1 Cl4 170.94(2) . . ?
Cl5 In1 Cl4 93.07(3) . . ?
N3 In1 Cl6 87.93(6) . . ?
N3 In1 Cl5 93.50(6) . . ?
N3 In1 Cl4 90.13(6) . . ?
N3 In1 N1 90.77(8) . . ?
N3 In1 N5 177.79(8) . . ?
N1 In1 Cl6 86.52(5) . . ?
N1 In1 Cl5 175.17(6) . . ?
N1 In1 Cl4 84.65(5) . . ?
N5 In1 Cl6 90.12(6) . . ?
N5 In1 Cl5 87.74(6) . . ?
N5 In1 Cl4 91.64(6) . . ?
N5 In1 N1 88.07(8) . . ?
N4 N3 In1 126.51(16) . . ?
C4 N3 In1 127.12(17) . . ?
C4 N3 N4 105.6(2) . . ?
N3 N4 H4 124.2 . . ?
C6 N4 N3 111.5(2) . . ?
C6 N4 H4 124.2 . . ?
N2 N1 In1 123.39(16) . . ?
C1 N1 In1 131.23(17) . . ?
C1 N1 N2 105.3(2) . . ?
N1 N2 H2 117(3) . . ?
C3 N2 N1 112.2(2) . . ?
C3 N2 H2 130(3) . . ?
N6 N5 In1 118.87(17) . . ?
C7 N5 In1 135.12(18) . . ?
C7 N5 N6 105.9(2) . . ?
N5 N6 H6 124.3 . . ?
C9 N6 N5 111.4(2) . . ?
C9 N6 H6 124.3 . . ?
N3 C4 H4A 125.0 . . ?
N3 C4 C5 109.9(2) . . ?
C5 C4 H4A 125.0 . . ?
C4 C5 Cl2 125.3(2) . . ?
C6 C5 Cl2 128.5(2) . . ?
C6 C5 C4 106.2(2) . . ?
N4 C6 C5 106.7(2) . . ?
N4 C6 H6A 126.6 . . ?
C5 C6 H6A 126.6 . . ?
N2 C3 H3 127.0 . . ?
N2 C3 C2 106.1(2) . . ?
C2 C3 H3 127.0 . . ?
C3 C2 Cl1 126.1(2) . . ?
C3 C2 C1 106.6(3) . . ?
C1 C2 Cl1 127.4(2) . . ?
N1 C1 C2 109.8(2) . . ?
N1 C1 H1 125.1 . . ?
C2 C1 H1 125.1 . . ?
N5 C7 H7 125.0 . . ?
N5 C7 C8 110.1(2) . . ?
C8 C7 H7 125.0 . . ?
C7 C8 Cl3 126.8(2) . . ?
C9 C8 Cl3 127.5(2) . . ?
C9 C8 C7 105.7(2) . . ?
N6 C9 C8 106.8(2) . . ?
N6 C9 H9 126.6 . . ?
C8 C9 H9 126.6 . . ?

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
In1 N3 N4 C6 -171.08(18) . . . . ?
In1 N3 C4 C5 171.23(17) . . . . ?
In1 N1 N2 C3 177.5(2) . . . . ?
In1 N1 C1 C2 -176.9(2) . . . . ?
In1 N5 N6 C9 -177.52(19) . . . . ?
In1 N5 C7 C8 176.15(18) . . . . ?
Cl2 C5 C6 N4 179.2(2) . . . . ?
Cl1 C2 C1 N1 179.2(3) . . . . ?
Cl3 C8 C9 N6 -179.6(2) . . . . ?
N3 N4 C6 C5 0.0(3) . . . . ?
N3 C4 C5 Cl2 -179.48(19) . . . . ?
N3 C4 C5 C6 -0.6(3) . . . . ?
N4 N3 C4 C5 0.6(3) . . . . ?
N1 N2 C3 C2 -0.1(4) . . . . ?
N2 N1 C1 C2 0.7(4) . . . . ?
N2 C3 C2 Cl1 -179.4(3) . . . . ?
N2 C3 C2 C1 0.5(4) . . . . ?
N5 N6 C9 C8 1.1(3) . . . . ?
N5 C7 C8 Cl3 179.1(2) . . . . ?
N5 C7 C8 C9 0.3(3) . . . . ?
N6 N5 C7 C8 0.3(3) . . . . ?
C4 N3 N4 C6 -0.4(3) . . . . ?
C4 C5 C6 N4 0.4(3) . . . . ?
C3 C2 C1 N1 -0.8(5) . . . . ?
C1 N1 N2 C3 -0.4(4) . . . . ?
C7 N5 N6 C9 -0.8(3) . . . . ?
C7 C8 C9 N6 -0.8(3) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_original_sample_id SH203
_olex2_submission_special_instructions 'No special instructions were received'


####################################################################### 
# 
# 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_sh033_0m
_database_code_depnum_ccdc_archive 'CCDC 2174011'
loop_
_audit_author_name
_audit_author_address
'Susana Herrera'
;Florida International University
United States of America
;
_audit_update_record             
;
2022-08-22 deposited with the CCDC.	2022-09-01 downloaded from the CCDC.
;
_audit_creation_date             2022-05-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            mer-[InCl3(4-I-pzH)3]
_chemical_name_systematic        InCl3(N2C3IH3)3
_chemical_formula_moiety         'C9 H9 Cl3 I3 In N6'
_chemical_formula_sum            'C9 H9 Cl3 I3 In N6'
_chemical_formula_weight         803.09
_chemical_melting_point          ?
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'
'-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                   21.9388(8)
_cell_length_b                   13.6898(5)
_cell_length_c                   14.7364(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.3780(10)
_cell_angle_gamma                90
_cell_volume                     4305.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      2.84
_shelx_estimated_absorpt_T_max   0.723
_shelx_estimated_absorpt_T_min   0.655
_exptl_absorpt_coefficient_mu    5.775
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0699 before and 0.0552 after correction. The Ratio of minimum to maximum transmission is 0.9021. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37160
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.939
_diffrn_reflns_theta_min         2.842
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3761
_reflns_number_total             5153
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT V8.40A (Bruker, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.575
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.000127(11)
_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   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         5153
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.034
_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)+(0.0158P)²+40.0642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0716
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N5(H5), N3(H3), N1(H1), C1(H1A), C3(H3A), C4(H4), C6(H6), C9(H9), C7(H7)
;
_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
I1 I -0.02060(2) 0.58722(3) 0.61282(3) 0.05117(13) Uani 1 1 d . . . . .
I3 I 0.53502(2) 0.38802(4) 0.59292(4) 0.06947(17) Uani 1 1 d . . . . .
I2 I 0.38857(3) 0.83986(4) 0.57740(5) 0.07842(19) Uani 1 1 d . . . . .
In1 In 0.25495(2) 0.43467(3) 0.63386(3) 0.02884(10) Uani 1 1 d . . . . .
Cl1 Cl 0.19515(6) 0.40011(10) 0.47259(9) 0.0391(3) Uani 1 1 d . . . . .
Cl3 Cl 0.31467(6) 0.49121(11) 0.78672(9) 0.0423(3) Uani 1 1 d . . . . .
Cl2 Cl 0.22987(7) 0.27426(10) 0.68978(11) 0.0470(4) Uani 1 1 d . . . . .
N6 N 0.3418(2) 0.3833(3) 0.5898(3) 0.0387(11) Uani 1 1 d . . . . .
N4 N 0.2832(2) 0.5806(3) 0.5756(3) 0.0367(11) Uani 1 1 d . . . . .
N5 N 0.3416(2) 0.3413(4) 0.5080(3) 0.0450(12) Uani 1 1 d . . . . .
H5 H 0.308256 0.321634 0.469258 0.054 Uiso 1 1 calc R U . . .
N3 N 0.2793(2) 0.5942(4) 0.4843(3) 0.0454(12) Uani 1 1 d . . . . .
H3 H 0.259179 0.555962 0.441397 0.054 Uiso 1 1 calc R U . . .
N2 N 0.17103(19) 0.5099(3) 0.6666(3) 0.0335(10) Uani 1 1 d . . . . .
N1 N 0.1742(2) 0.5936(3) 0.7145(3) 0.0394(11) Uani 1 1 d . . . . .
H1 H 0.208585 0.619767 0.744562 0.047 Uiso 1 1 calc R U . . .
C2 C 0.0754(2) 0.5703(4) 0.6549(4) 0.0345(12) Uani 1 1 d . . . . .
C1 C 0.1103(2) 0.4955(4) 0.6301(4) 0.0373(13) Uani 1 1 d . . . . .
H1A H 0.093802 0.442495 0.593115 0.045 Uiso 1 1 calc R U . . .
C8 C 0.4392(2) 0.3732(4) 0.5689(4) 0.0401(14) Uani 1 1 d . . . . .
C3 C 0.1177(3) 0.6313(4) 0.7098(4) 0.0426(14) Uani 1 1 d . . . . .
H3A H 0.108647 0.688284 0.738443 0.051 Uiso 1 1 calc R U . . .
C4 C 0.3100(3) 0.6737(5) 0.4677(5) 0.0489(16) Uani 1 1 d . . . . .
H4 H 0.313400 0.696798 0.409682 0.059 Uiso 1 1 calc R U . . .
C6 C 0.3179(3) 0.6543(4) 0.6172(4) 0.0412(14) Uani 1 1 d . . . . .
H6 H 0.328967 0.664308 0.681361 0.049 Uiso 1 1 calc R U . . .
C9 C 0.3993(3) 0.3334(5) 0.4935(5) 0.0535(17) Uani 1 1 d . . . . .
H9 H 0.410040 0.305945 0.441630 0.064 Uiso 1 1 calc R U . . .
C5 C 0.3353(3) 0.7144(4) 0.5517(5) 0.0454(15) Uani 1 1 d . . . . .
C7 C 0.4017(3) 0.4023(5) 0.6273(4) 0.0460(15) Uani 1 1 d . . . . .
H7 H 0.416371 0.431344 0.685291 0.055 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
I1 C2 2.067(5) . ?
I3 C8 2.059(5) . ?
I2 C5 2.062(6) . ?
In1 Cl1 2.4800(14) . ?
In1 Cl3 2.4544(14) . ?
In1 Cl2 2.4523(14) . ?
In1 N6 2.262(4) . ?
In1 N4 2.316(4) . ?
In1 N2 2.257(4) . ?
N6 N5 1.334(6) . ?
N6 C7 1.328(7) . ?
N4 N3 1.340(6) . ?
N4 C6 1.325(7) . ?
N5 H5 0.8600 . ?
N5 C9 1.336(7) . ?
N3 H3 0.8600 . ?
N3 C4 1.333(7) . ?
N2 N1 1.339(6) . ?
N2 C1 1.330(6) . ?
N1 H1 0.8600 . ?
N1 C3 1.330(7) . ?
C2 C1 1.377(7) . ?
C2 C3 1.365(8) . ?
C1 H1A 0.9300 . ?
C8 C9 1.360(8) . ?
C8 C7 1.380(8) . ?
C3 H3A 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.354(9) . ?
C6 H6 0.9300 . ?
C6 C5 1.388(8) . ?
C9 H9 0.9300 . ?
C7 H7 0.9300 . ?

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
Cl3 In1 Cl1 172.47(5) . . ?
Cl2 In1 Cl1 92.35(5) . . ?
Cl2 In1 Cl3 95.03(5) . . ?
N6 In1 Cl1 87.67(12) . . ?
N6 In1 Cl3 93.18(12) . . ?
N6 In1 Cl2 95.01(13) . . ?
N6 In1 N4 81.14(17) . . ?
N4 In1 Cl1 86.38(12) . . ?
N4 In1 Cl3 86.36(12) . . ?
N4 In1 Cl2 175.98(12) . . ?
N2 In1 Cl1 90.85(11) . . ?
N2 In1 Cl3 87.06(11) . . ?
N2 In1 Cl2 94.55(12) . . ?
N2 In1 N6 170.38(17) . . ?
N2 In1 N4 89.28(16) . . ?
N5 N6 In1 124.5(3) . . ?
C7 N6 In1 129.6(4) . . ?
C7 N6 N5 104.9(4) . . ?
N3 N4 In1 122.1(3) . . ?
C6 N4 In1 131.2(4) . . ?
C6 N4 N3 104.9(5) . . ?
N6 N5 H5 124.0 . . ?
N6 N5 C9 112.0(5) . . ?
C9 N5 H5 124.0 . . ?
N4 N3 H3 123.8 . . ?
C4 N3 N4 112.3(5) . . ?
C4 N3 H3 123.8 . . ?
N1 N2 In1 123.9(3) . . ?
C1 N2 In1 129.5(4) . . ?
C1 N2 N1 105.3(4) . . ?
N2 N1 H1 124.1 . . ?
C3 N1 N2 111.8(4) . . ?
C3 N1 H1 124.1 . . ?
C1 C2 I1 126.5(4) . . ?
C3 C2 I1 127.9(4) . . ?
C3 C2 C1 105.6(5) . . ?
N2 C1 C2 110.5(5) . . ?
N2 C1 H1A 124.8 . . ?
C2 C1 H1A 124.8 . . ?
C9 C8 I3 128.2(4) . . ?
C9 C8 C7 105.1(5) . . ?
C7 C8 I3 126.7(4) . . ?
N1 C3 C2 106.8(5) . . ?
N1 C3 H3A 126.6 . . ?
C2 C3 H3A 126.6 . . ?
N3 C4 H4 126.7 . . ?
N3 C4 C5 106.6(5) . . ?
C5 C4 H4 126.7 . . ?
N4 C6 H6 124.8 . . ?
N4 C6 C5 110.5(5) . . ?
C5 C6 H6 124.8 . . ?
N5 C9 C8 107.0(5) . . ?
N5 C9 H9 126.5 . . ?
C8 C9 H9 126.5 . . ?
C4 C5 I2 127.3(5) . . ?
C4 C5 C6 105.7(5) . . ?
C6 C5 I2 127.0(5) . . ?
N6 C7 C8 111.1(5) . . ?
N6 C7 H7 124.5 . . ?
C8 C7 H7 124.5 . . ?

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
I1 C2 C1 N2 177.3(4) . . . . ?
I1 C2 C3 N1 -176.9(4) . . . . ?
I3 C8 C9 N5 -179.0(4) . . . . ?
I3 C8 C7 N6 179.0(4) . . . . ?
In1 N6 N5 C9 169.3(4) . . . . ?
In1 N6 C7 C8 -167.9(4) . . . . ?
In1 N4 N3 C4 -166.4(4) . . . . ?
In1 N4 C6 C5 164.7(4) . . . . ?
In1 N2 N1 C3 168.8(4) . . . . ?
In1 N2 C1 C2 -167.1(4) . . . . ?
N6 N5 C9 C8 -0.7(8) . . . . ?
N4 N3 C4 C5 0.0(7) . . . . ?
N4 C6 C5 I2 179.5(4) . . . . ?
N4 C6 C5 C4 -0.4(7) . . . . ?
N5 N6 C7 C8 0.6(7) . . . . ?
N3 N4 C6 C5 0.3(6) . . . . ?
N3 C4 C5 I2 -179.6(4) . . . . ?
N3 C4 C5 C6 0.2(7) . . . . ?
N2 N1 C3 C2 -1.1(7) . . . . ?
N1 N2 C1 C2 0.2(6) . . . . ?
C1 N2 N1 C3 0.6(6) . . . . ?
C1 C2 C3 N1 1.1(7) . . . . ?
C3 C2 C1 N2 -0.8(7) . . . . ?
C6 N4 N3 C4 -0.2(6) . . . . ?
C9 C8 C7 N6 -1.0(8) . . . . ?
C7 N6 N5 C9 0.1(7) . . . . ?
C7 C8 C9 N5 1.0(7) . . . . ?

_smtbx_masks_special_details     ?
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 0.000 -0.199 0.250 121.3 27.2 ?
2 0.000 0.199 0.750 121.3 26.3 ?
3 0.500 0.301 0.250 121.3 27.2 ?
4 0.500 0.699 0.750 121.3 26.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'


####################################################################### 
# 
# 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_sh032_01_a
_database_code_depnum_ccdc_archive 'CCDC 2174010'
loop_
_audit_author_name
_audit_author_address
'Susana Herrera'
;Florida International University
United States of America
;
_audit_update_record             
;
2022-08-30 deposited with the CCDC.	2022-09-01 downloaded from the CCDC.
;
_audit_creation_date             2022-04-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            mer-[InCl3(4-Br-pzH)3].(C3H6O)
_chemical_name_systematic        InCl3(N2C3BrH3)3
_chemical_formula_moiety         'C12 H15 Br3 Cl3 In N6 O'
_chemical_formula_sum            'C12 H15 Br3 Cl3 In N6 O'
_chemical_formula_weight         720.18
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'
'-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                   21.5137(18)
_cell_length_b                   13.4766(11)
_cell_length_c                   14.5898(12)
_cell_angle_alpha                90
_cell_angle_beta                 103.642(2)
_cell_angle_gamma                90
_cell_volume                     4110.7(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      2.87
_shelx_estimated_absorpt_T_max   0.615
_shelx_estimated_absorpt_T_min   0.124
_exptl_absorpt_coefficient_mu    7.374
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.3361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1635 after correction.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.485
_exptl_crystal_size_mid          0.308
_exptl_crystal_size_min          0.073
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1635
_diffrn_reflns_av_unetI/netI     0.1256
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8140
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.442
_diffrn_reflns_theta_min         2.873
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3376
_reflns_number_total             4078
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.404
_refine_diff_density_min         -1.233
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       0.00085(11)
_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   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4078
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.015
_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)+(0.0580P)²+30.6620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1517
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N6(H6), N4(H4), C3(H3), C6(H6A), C1(H1), C9(H9), C10(H10), C7(H7)
;
_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
In1 In 0.74382(2) 0.43996(3) 0.36919(3) 0.02876(18) Uani 1 1 d . . . . .
Br1 Br 1.01756(4) 0.58132(10) 0.38233(7) 0.0710(4) Uani 1 1 d . . . . .
Br2 Br 0.61628(6) 0.83860(7) 0.43896(10) 0.0818(4) Uani 1 1 d . . . . .
Br3 Br 0.46693(4) 0.38478(12) 0.40755(10) 0.0863(4) Uani 1 1 d . . . . .
Cl3 Cl 0.80411(8) 0.40159(13) 0.53186(12) 0.0395(4) Uani 1 1 d . . . . .
Cl1 Cl 0.68316(8) 0.50073(14) 0.21602(12) 0.0407(4) Uani 1 1 d . . . . .
Cl2 Cl 0.77008(9) 0.27840(12) 0.31051(14) 0.0446(4) Uani 1 1 d . . . . .
N7 N 0.8307(2) 0.5149(4) 0.3382(4) 0.0341(12) Uani 1 1 d . . . . .
N5 N 0.6543(3) 0.3840(5) 0.4100(4) 0.0405(14) Uani 1 1 d . . . . .
N2 N 0.8283(3) 0.5958(5) 0.2844(5) 0.0396(13) Uani 1 1 d . . . . .
H2 H 0.793519 0.622317 0.252645 0.048 Uiso 1 1 calc R U . . .
N3 N 0.7144(3) 0.5863(4) 0.4296(4) 0.0352(12) Uani 1 1 d . . . . .
N6 N 0.6546(3) 0.3414(5) 0.4913(5) 0.0483(16) Uani 1 1 d . . . . .
H6 H 0.688872 0.322645 0.530891 0.058 Uiso 1 1 calc R U . . .
N4 N 0.7183(3) 0.5970(5) 0.5235(4) 0.0427(14) Uani 1 1 d . . . . .
H4 H 0.738062 0.556334 0.565875 0.051 Uiso 1 1 calc R U . . .
C5 C 0.6636(3) 0.7218(5) 0.4580(6) 0.0425(16) Uani 1 1 d . . . . .
C3 C 0.8919(3) 0.4984(6) 0.3764(5) 0.0422(16) Uani 1 1 d . . . . .
H3 H 0.907840 0.446983 0.417846 0.051 Uiso 1 1 calc R U . . .
C6 C 0.6805(3) 0.6632(5) 0.3904(5) 0.0392(15) Uani 1 1 d . . . . .
H6A H 0.669498 0.676205 0.325937 0.047 Uiso 1 1 calc R U . . .
C1 C 0.8870(3) 0.6304(6) 0.2862(6) 0.0451(17) Uani 1 1 d . . . . .
H1 H 0.897596 0.684913 0.253899 0.054 Uiso 1 1 calc R U . . .
C2 C 0.9280(3) 0.5685(6) 0.3457(5) 0.0423(17) Uani 1 1 d . . . . .
C9 C 0.5943(4) 0.4053(7) 0.3707(6) 0.0511(19) Uani 1 1 d . . . . .
H9 H 0.579766 0.437860 0.313422 0.061 Uiso 1 1 calc R U . . .
C10 C 0.6884(4) 0.6770(6) 0.5417(6) 0.0480(18) Uani 1 1 d . . . . .
H10 H 0.685028 0.698725 0.600857 0.058 Uiso 1 1 calc R U . . .
C8 C 0.5564(3) 0.3713(6) 0.4282(6) 0.0452(17) Uani 1 1 d . . . . .
C7 C 0.5968(4) 0.3307(8) 0.5053(7) 0.062(2) Uani 1 1 d . . . . .
H7 H 0.585782 0.301435 0.556981 0.075 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
In1 Cl3 2.4759(17) . ?
In1 Cl1 2.4479(17) . ?
In1 Cl2 2.4537(17) . ?
In1 N7 2.263(5) . ?
In1 N5 2.274(6) . ?
In1 N3 2.309(6) . ?
Br1 C2 1.883(6) . ?
Br2 C5 1.859(7) . ?
Br3 C8 1.885(6) . ?
N7 N2 1.337(8) . ?
N7 C3 1.321(8) . ?
N5 N6 1.317(9) . ?
N5 C9 1.315(10) . ?
N2 H2 0.8600 . ?
N2 C1 1.340(9) . ?
N3 N4 1.360(8) . ?
N3 C6 1.319(9) . ?
N6 H6 0.8600 . ?
N6 C7 1.315(10) . ?
N4 H4 0.8600 . ?
N4 C10 1.314(10) . ?
C5 C6 1.378(10) . ?
C5 C10 1.354(12) . ?
C3 H3 0.9300 . ?
C3 C2 1.364(10) . ?
C6 H6A 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.365(11) . ?
C9 H9 0.9300 . ?
C9 C8 1.380(11) . ?
C10 H10 0.9300 . ?
C8 C7 1.364(12) . ?
C7 H7 0.9300 . ?

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
Cl1 In1 Cl3 172.27(6) . . ?
Cl1 In1 Cl2 95.47(6) . . ?
Cl2 In1 Cl3 92.15(6) . . ?
N7 In1 Cl3 90.80(15) . . ?
N7 In1 Cl1 87.47(15) . . ?
N7 In1 Cl2 93.28(16) . . ?
N7 In1 N5 172.3(2) . . ?
N7 In1 N3 90.5(2) . . ?
N5 In1 Cl3 87.97(16) . . ?
N5 In1 Cl1 92.74(16) . . ?
N5 In1 Cl2 94.35(17) . . ?
N5 In1 N3 81.8(2) . . ?
N3 In1 Cl3 86.63(15) . . ?
N3 In1 Cl1 85.85(15) . . ?
N3 In1 Cl2 176.03(15) . . ?
N2 N7 In1 124.2(4) . . ?
C3 N7 In1 128.9(5) . . ?
C3 N7 N2 106.4(6) . . ?
N6 N5 In1 123.8(5) . . ?
C9 N5 In1 128.2(5) . . ?
C9 N5 N6 106.5(6) . . ?
N7 N2 H2 124.3 . . ?
N7 N2 C1 111.5(6) . . ?
C1 N2 H2 124.3 . . ?
N4 N3 In1 121.2(4) . . ?
C6 N3 In1 132.8(5) . . ?
C6 N3 N4 104.5(6) . . ?
N5 N6 H6 123.7 . . ?
C7 N6 N5 112.6(7) . . ?
C7 N6 H6 123.7 . . ?
N3 N4 H4 124.0 . . ?
C10 N4 N3 112.0(7) . . ?
C10 N4 H4 124.0 . . ?
C6 C5 Br2 127.2(6) . . ?
C10 C5 Br2 126.7(6) . . ?
C10 C5 C6 106.0(7) . . ?
N7 C3 H3 125.3 . . ?
N7 C3 C2 109.4(7) . . ?
C2 C3 H3 125.3 . . ?
N3 C6 C5 110.6(6) . . ?
N3 C6 H6A 124.7 . . ?
C5 C6 H6A 124.7 . . ?
N2 C1 H1 127.4 . . ?
N2 C1 C2 105.3(6) . . ?
C2 C1 H1 127.4 . . ?
C3 C2 Br1 126.4(6) . . ?
C3 C2 C1 107.5(6) . . ?
C1 C2 Br1 126.0(6) . . ?
N5 C9 H9 125.6 . . ?
N5 C9 C8 108.9(7) . . ?
C8 C9 H9 125.6 . . ?
N4 C10 C5 106.9(7) . . ?
N4 C10 H10 126.5 . . ?
C5 C10 H10 126.5 . . ?
C9 C8 Br3 126.8(6) . . ?
C7 C8 Br3 126.8(6) . . ?
C7 C8 C9 106.3(6) . . ?
N6 C7 C8 105.7(7) . . ?
N6 C7 H7 127.1 . . ?
C8 C7 H7 127.1 . . ?

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
In1 N7 N2 C1 173.3(5) . . . . ?
In1 N7 C3 C2 -172.4(5) . . . . ?
In1 N5 N6 C7 169.2(7) . . . . ?
In1 N5 C9 C8 -168.3(6) . . . . ?
In1 N3 N4 C10 -167.9(5) . . . . ?
In1 N3 C6 C5 165.9(5) . . . . ?
Br2 C5 C6 N3 179.6(5) . . . . ?
Br2 C5 C10 N4 -179.7(5) . . . . ?
Br3 C8 C7 N6 -177.0(7) . . . . ?
N7 N2 C1 C2 -1.1(9) . . . . ?
N7 C3 C2 Br1 177.7(6) . . . . ?
N7 C3 C2 C1 0.0(9) . . . . ?
N5 N6 C7 C8 -1.4(12) . . . . ?
N5 C9 C8 Br3 178.4(6) . . . . ?
N5 C9 C8 C7 1.4(11) . . . . ?
N2 N7 C3 C2 -0.7(9) . . . . ?
N2 C1 C2 Br1 -177.0(6) . . . . ?
N2 C1 C2 C3 0.6(9) . . . . ?
N3 N4 C10 C5 0.0(9) . . . . ?
N6 N5 C9 C8 -2.2(10) . . . . ?
N4 N3 C6 C5 0.3(8) . . . . ?
C3 N7 N2 C1 1.1(9) . . . . ?
C6 N3 N4 C10 -0.1(8) . . . . ?
C6 C5 C10 N4 0.2(9) . . . . ?
C9 N5 N6 C7 2.3(11) . . . . ?
C9 C8 C7 N6 0.0(11) . . . . ?
C10 C5 C6 N3 -0.3(9) . . . . ?

_smtbx_masks_special_details     ?
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 0.000 0.211 0.250 123.8 33.6 ?
2 0.000 -0.211 0.750 123.8 34.0 ?
3 0.500 0.289 0.750 123.8 34.0 ?
4 0.500 0.711 0.250 123.8 33.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_original_sample_id SH204
_olex2_submission_special_instructions 'No special instructions were received'





####################################################################### 
# 
# 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_sh036_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2174012'
loop_
_audit_author_name
_audit_author_address
'Susana Herrera'
;Florida International University
United States of America
;
_audit_update_record             
;
2022-08-30 deposited with the CCDC.	2022-09-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_sh036_1_0m          
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1B      .     Please Check
RESPONSE: The water molecule (H1A-O1-H1B) is H-bonded via the H1A atom. H1B does not need to be also involved in H-bonding.
;
# Added during the CSD deposition process: Tuesday 30 August 2022 06:57 PM
# end Validation Reply Form

_audit_creation_date             2022-08-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            mer-[InCl3(3,5-Me2-pzH)3(H2O)]
_chemical_name_systematic        InCl3(N2C5H8)3(H2O)
_chemical_formula_moiety         'C15 H24 Cl3 In N6, 0.5(H2 O)'
_chemical_formula_sum            'C15 H25 Cl3 In N6 O0.50'
_chemical_formula_weight         518.58
_chemical_melting_point          ?
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'
In In -0.7276 1.3100 '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                   9.3323(19)
_cell_length_b                   16.936(3)
_cell_length_c                   13.806(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.046(5)
_cell_angle_gamma                90
_cell_volume                     2180.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.811
_shelx_estimated_absorpt_T_min   0.797
_exptl_absorpt_coefficient_mu    1.465
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0833 before and 0.0610 after correction.
The Ratio of minimum to maximum transmission is 0.9107.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.149
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45430
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.279
_diffrn_reflns_theta_min         2.493
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON 100'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4302
_reflns_number_total             5406
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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)'
_refine_diff_density_max         1.689
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.00147(17)
_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   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         5406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.121
_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)+(0.0170P)²+5.5543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0914
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O1(0.5) H1A(0.5) H1B(0.5)
3.a Free rotating group:
 O1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 N6(H6), N4(H4), N2(H2), C12(H12), C7(H7), C2(H2A)
3.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C4(H4A,H4B,H4C), C14(H14A,H14B,H14C), C10(H10A,H10B,
 H10C), C9(H9A,H9B,H9C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   diffmap
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
In1 In 0.56885(3) 0.57013(2) 0.72252(2) 0.03711(10) Uani 1 1 d . . . . .
Cl3 Cl 0.53433(12) 0.62675(6) 0.55527(7) 0.0481(3) Uani 1 1 d . . . . .
Cl2 Cl 0.39256(12) 0.46529(6) 0.68494(9) 0.0508(3) Uani 1 1 d . . . . .
Cl1 Cl 0.61794(13) 0.51370(7) 0.88463(8) 0.0545(3) Uani 1 1 d . . . . .
N5 N 0.7544(4) 0.5012(2) 0.6572(3) 0.0446(8) Uani 1 1 d . . . . .
N6 N 0.7326(4) 0.4686(2) 0.5672(3) 0.0457(8) Uani 1 1 d . . . . .
H6 H 0.653178 0.471903 0.533866 0.055 Uiso 1 1 calc R U . . .
N4 N 0.7978(4) 0.69889(19) 0.6712(2) 0.0425(8) Uani 1 1 d . . . . .
H4 H 0.790736 0.678143 0.614394 0.051 Uiso 1 1 calc R U . . .
N3 N 0.7257(4) 0.67228(19) 0.7490(2) 0.0415(8) Uani 1 1 d . . . . .
N1 N 0.3981(4) 0.6491(2) 0.7885(3) 0.0472(9) Uani 1 1 d . . . . .
C13 C 0.8490(4) 0.4310(2) 0.5370(3) 0.0422(9) Uani 1 1 d . . . . .
N2 N 0.3166(4) 0.6175(2) 0.8577(3) 0.0545(10) Uani 1 1 d . . . . .
H2 H 0.321833 0.569076 0.876077 0.065 Uiso 1 1 calc R U . . .
C11 C 0.8887(4) 0.4829(3) 0.6841(3) 0.0444(10) Uani 1 1 d . . . . .
C6 C 0.7679(5) 0.7195(2) 0.8224(3) 0.0470(10) Uani 1 1 d . . . . .
C8 C 0.8808(4) 0.7612(2) 0.6939(4) 0.0487(11) Uani 1 1 d . . . . .
C1 C 0.3578(5) 0.7251(3) 0.7816(3) 0.0474(10) Uani 1 1 d . . . . .
C12 C 0.9500(5) 0.4384(3) 0.6103(3) 0.0507(11) Uani 1 1 d . . . . .
H12 H 1.042406 0.417831 0.611194 0.061 Uiso 1 1 calc R U . . .
C15 C 0.8547(5) 0.3927(3) 0.4400(3) 0.0520(11) Uani 1 1 d . . . . .
H15A H 0.791663 0.347878 0.437686 0.078 Uiso 1 1 calc R U . . .
H15B H 0.950947 0.375708 0.429278 0.078 Uiso 1 1 calc R U . . .
H15C H 0.825098 0.429807 0.390715 0.078 Uiso 1 1 calc R U . . .
C3 C 0.2265(5) 0.6706(3) 0.8942(4) 0.0572(12) Uani 1 1 d . . . . .
C4 C 0.4219(6) 0.7815(3) 0.7124(4) 0.0640(13) Uani 1 1 d . . . . .
H4A H 0.518162 0.793894 0.734042 0.096 Uiso 1 1 calc R U . . .
H4B H 0.365716 0.828955 0.709420 0.096 Uiso 1 1 calc R U . . .
H4C H 0.423043 0.757897 0.649192 0.096 Uiso 1 1 calc R U . . .
C7 C 0.8647(5) 0.7748(3) 0.7908(4) 0.0542(12) Uani 1 1 d . . . . .
H7 H 0.910075 0.813844 0.828033 0.065 Uiso 1 1 calc R U . . .
C2 C 0.2504(5) 0.7397(3) 0.8471(4) 0.0591(13) Uani 1 1 d . . . . .
H2A H 0.204113 0.787487 0.856759 0.071 Uiso 1 1 calc R U . . .
C14 C 0.9565(5) 0.5100(4) 0.7765(4) 0.0696(15) Uani 1 1 d . . . . .
H14A H 0.935029 0.564804 0.785989 0.104 Uiso 1 1 calc R U . . .
H14B H 1.058497 0.503098 0.774577 0.104 Uiso 1 1 calc R U . . .
H14C H 0.920139 0.479631 0.828939 0.104 Uiso 1 1 calc R U . . .
C10 C 0.9705(6) 0.8013(3) 0.6213(4) 0.0685(15) Uani 1 1 d . . . . .
H10A H 0.944913 0.782125 0.557608 0.103 Uiso 1 1 calc R U . . .
H10B H 1.069898 0.790478 0.635860 0.103 Uiso 1 1 calc R U . . .
H10C H 0.954352 0.857281 0.623817 0.103 Uiso 1 1 calc R U . . .
C9 C 0.7114(6) 0.7109(3) 0.9215(4) 0.0722(16) Uani 1 1 d . . . . .
H9A H 0.609326 0.718225 0.918698 0.108 Uiso 1 1 calc R U . . .
H9B H 0.754897 0.749837 0.963680 0.108 Uiso 1 1 calc R U . . .
H9C H 0.733543 0.659095 0.946004 0.108 Uiso 1 1 calc R U . . .
C5 C 0.1263(6) 0.6479(4) 0.9727(4) 0.0823(18) Uani 1 1 d . . . . .
H5A H 0.086877 0.596533 0.959017 0.123 Uiso 1 1 calc R U . . .
H5B H 0.050024 0.685790 0.975011 0.123 Uiso 1 1 calc R U . . .
H5C H 0.178042 0.646794 1.034016 0.123 Uiso 1 1 calc R U . . .
O1 O 0.2640(7) 0.4560(4) 0.8996(5) 0.0535(16) Uani 0.5 1 d G . P . .
H1A H 0.348086 0.456309 0.925354 0.080 Uiso 0.5 1 d G U P . .
H1B H 0.206088 0.436247 0.939202 0.080 Uiso 0.5 1 d G U P . .


_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
In1 Cl3 2.5103(12) . ?
In1 Cl2 2.4633(11) . ?
In1 Cl1 2.4615(12) . ?
In1 N5 2.299(3) . ?
In1 N3 2.287(3) . ?
In1 N1 2.293(3) . ?
N5 N6 1.368(5) . ?
N5 C11 1.331(5) . ?
N6 H6 0.8600 . ?
N6 C13 1.338(5) . ?
N4 H4 0.8600 . ?
N4 N3 1.364(4) . ?
N4 C8 1.339(5) . ?
N3 C6 1.339(5) . ?
N1 N2 1.352(5) . ?
N1 C1 1.344(5) . ?
C13 C12 1.364(6) . ?
C13 C15 1.490(6) . ?
N2 H2 0.8600 . ?
N2 C3 1.341(6) . ?
C11 C12 1.405(6) . ?
C11 C14 1.477(6) . ?
C6 C7 1.383(6) . ?
C6 C9 1.491(6) . ?
C8 C7 1.371(6) . ?
C8 C10 1.492(6) . ?
C1 C4 1.491(7) . ?
C1 C2 1.396(6) . ?
C12 H12 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C3 C2 1.361(7) . ?
C3 C5 1.506(7) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C7 H7 0.9300 . ?
C2 H2A 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
O1 H1A 0.8498 . ?
O1 H1B 0.8502 . ?

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
Cl2 In1 Cl3 91.08(4) . . ?
Cl1 In1 Cl3 176.59(4) . . ?
Cl1 In1 Cl2 90.73(4) . . ?
N5 In1 Cl3 84.64(10) . . ?
N5 In1 Cl2 93.35(9) . . ?
N5 In1 Cl1 92.37(10) . . ?
N3 In1 Cl3 85.33(9) . . ?
N3 In1 Cl2 176.16(10) . . ?
N3 In1 Cl1 92.92(9) . . ?
N3 In1 N5 87.69(12) . . ?
N3 In1 N1 86.87(12) . . ?
N1 In1 Cl3 94.27(10) . . ?
N1 In1 Cl2 92.04(9) . . ?
N1 In1 Cl1 88.55(10) . . ?
N1 In1 N5 174.52(12) . . ?
N6 N5 In1 118.1(2) . . ?
C11 N5 In1 136.4(3) . . ?
C11 N5 N6 105.5(3) . . ?
N5 N6 H6 123.9 . . ?
C13 N6 N5 112.2(3) . . ?
C13 N6 H6 123.9 . . ?
N3 N4 H4 124.0 . . ?
C8 N4 H4 124.0 . . ?
C8 N4 N3 111.9(3) . . ?
N4 N3 In1 117.0(2) . . ?
C6 N3 In1 137.9(3) . . ?
C6 N3 N4 105.0(3) . . ?
N2 N1 In1 117.8(3) . . ?
C1 N1 In1 136.6(3) . . ?
C1 N1 N2 105.4(3) . . ?
N6 C13 C12 105.8(4) . . ?
N6 C13 C15 122.9(4) . . ?
C12 C13 C15 131.3(4) . . ?
N1 N2 H2 123.9 . . ?
C3 N2 N1 112.2(4) . . ?
C3 N2 H2 123.9 . . ?
N5 C11 C12 109.1(4) . . ?
N5 C11 C14 122.6(4) . . ?
C12 C11 C14 128.3(4) . . ?
N3 C6 C7 110.1(4) . . ?
N3 C6 C9 122.2(4) . . ?
C7 C6 C9 127.8(4) . . ?
N4 C8 C7 106.2(4) . . ?
N4 C8 C10 122.4(4) . . ?
C7 C8 C10 131.4(4) . . ?
N1 C1 C4 122.8(4) . . ?
N1 C1 C2 109.2(4) . . ?
C2 C1 C4 128.0(4) . . ?
C13 C12 C11 107.4(4) . . ?
C13 C12 H12 126.3 . . ?
C11 C12 H12 126.3 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C3 C2 106.2(4) . . ?
N2 C3 C5 120.9(5) . . ?
C2 C3 C5 132.9(5) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C7 H7 126.6 . . ?
C8 C7 C6 106.8(4) . . ?
C8 C7 H7 126.6 . . ?
C1 C2 H2A 126.5 . . ?
C3 C2 C1 107.0(4) . . ?
C3 C2 H2A 126.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H1A O1 H1B 109.4 . . ?

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
In1 N5 N6 C13 179.3(3) . . . . ?
In1 N5 C11 C12 -179.7(3) . . . . ?
In1 N5 C11 C14 -1.9(7) . . . . ?
In1 N3 C6 C7 -176.8(3) . . . . ?
In1 N3 C6 C9 2.1(7) . . . . ?
In1 N1 N2 C3 176.5(3) . . . . ?
In1 N1 C1 C4 4.9(7) . . . . ?
In1 N1 C1 C2 -175.5(3) . . . . ?
N5 N6 C13 C12 0.8(5) . . . . ?
N5 N6 C13 C15 -178.0(4) . . . . ?
N5 C11 C12 C13 0.7(5) . . . . ?
N6 N5 C11 C12 -0.2(5) . . . . ?
N6 N5 C11 C14 177.7(4) . . . . ?
N6 C13 C12 C11 -0.8(5) . . . . ?
N4 N3 C6 C7 0.1(5) . . . . ?
N4 N3 C6 C9 178.9(4) . . . . ?
N4 C8 C7 C6 -1.1(5) . . . . ?
N3 N4 C8 C7 1.3(5) . . . . ?
N3 N4 C8 C10 -179.9(4) . . . . ?
N3 C6 C7 C8 0.6(5) . . . . ?
N1 N2 C3 C2 -0.1(6) . . . . ?
N1 N2 C3 C5 -179.7(5) . . . . ?
N1 C1 C2 C3 0.1(6) . . . . ?
N2 N1 C1 C4 -179.7(4) . . . . ?
N2 N1 C1 C2 -0.1(5) . . . . ?
N2 C3 C2 C1 0.0(6) . . . . ?
C11 N5 N6 C13 -0.4(5) . . . . ?
C8 N4 N3 In1 176.8(3) . . . . ?
C8 N4 N3 C6 -0.9(5) . . . . ?
C1 N1 N2 C3 0.2(5) . . . . ?
C15 C13 C12 C11 177.7(4) . . . . ?
C4 C1 C2 C3 179.6(5) . . . . ?
C14 C11 C12 C13 -177.0(5) . . . . ?
C10 C8 C7 C6 -179.8(5) . . . . ?
C9 C6 C7 C8 -178.1(5) . . . . ?
C5 C3 C2 C1 179.5(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


####################################################################### 
# 
# 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_kir055_0m
_database_code_depnum_ccdc_archive 'CCDC 2174015'
loop_
_audit_author_name
_audit_author_address
'Susana Herrera'
;Florida International University
United States of America
;
_audit_update_record             
;
2022-08-22 deposited with the CCDC.	2022-09-01 downloaded from the CCDC.
;
_audit_creation_date             2022-05-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
(pipH)3[In6Cl6(Â?-4-Ph-pz)6(Â?-OH)6(Â?3-OH0.5)2]
_chemical_name_systematic        (NC5H12)3[In6Cl6(N2C9H7)6(OH)7O]
_chemical_formula_moiety         
'1(C54 H49 Cl6 In6 N12 O8), 3(C5 H12 N), (C3 H6 O)'
_chemical_formula_sum            'C72 H91 Cl6 In6 N15 O9'
_chemical_formula_weight         2154.09
_chemical_melting_point          ?
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'
In In -0.7276 1.3100 '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      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   17.185(2)
_cell_length_b                   17.185(2)
_cell_length_c                   18.443(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4717.2(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9798
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.016
_cell_measurement_theta_min      2.370
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.607
_exptl_absorpt_coefficient_mu    1.664
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0773 before and 0.0438 after correction. The Ratio of minimum to maximum transmission is 0.8441. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.333
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0113
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45927
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.030
_diffrn_reflns_theta_max         25.030
_diffrn_reflns_theta_min         1.758
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2260
_reflns_number_total             2879
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.00045(7)
_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   1.143
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2879
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0282
_refine_ls_restrained_S_all      1.143
_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)+(0.0214P)²+9.4167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0744
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O2-H2A
 1 with sigma of 0.02
2.a Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B), C10(H10A,H10B), C11(H11A,H11B), C1AA(H1AA,H1AB)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1), C6(H6), C5(H5), C7(H7), C8(H8), C9(H9)
;
_atom_sites_solution_hydrogens   mixed
_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
In1 In 0.41683(2) 0.60711(2) 0.34262(2) 0.04304(12) Uani 1 1 d . . . . .
N2 N 0.4976(2) 0.7228(2) 0.41484(19) 0.0491(8) Uani 1 1 d . . . . .
N1 N 0.3111(2) 0.5171(2) 0.4198(2) 0.0500(8) Uani 1 1 d . . . . .
C3 C 0.5998(3) 0.8230(3) 0.4919(2) 0.0481(9) Uani 1 1 d . . . . .
C2 C 0.5677(3) 0.7406(3) 0.4574(2) 0.0530(10) Uani 1 1 d . . . . .
H2 H 0.591654 0.702925 0.463114 0.064 Uiso 1 1 calc R U . . .
C1 C 0.3095(3) 0.4564(3) 0.4663(2) 0.0541(10) Uani 1 1 d . . . . .
H1 H 0.359582 0.452479 0.479634 0.065 Uiso 1 1 calc R U . . .
C6 C 0.8258(3) 0.9053(3) 0.5792(3) 0.0688(13) Uani 1 1 d . . . . .
H6 H 0.876018 0.898963 0.572802 0.083 Uiso 1 1 calc R U . . .
C4 C 0.6770(3) 0.8691(3) 0.5410(2) 0.0505(10) Uani 1 1 d . . . . .
C5 C 0.7525(3) 0.8599(3) 0.5342(2) 0.0576(11) Uani 1 1 d . . . . .
H5 H 0.753587 0.822230 0.498464 0.069 Uiso 1 1 calc R U . . .
C7 C 0.7517(4) 0.9691(4) 0.6407(3) 0.0841(16) Uani 1 1 d . . . . .
H7 H 0.751024 1.006215 0.677046 0.101 Uiso 1 1 calc R U . . .
C8 C 0.6783(3) 0.9249(3) 0.5958(3) 0.0698(13) Uani 1 1 d . . . . .
H8 H 0.628928 0.932659 0.602300 0.084 Uiso 1 1 calc R U . . .
O1 O 0.333333 0.666667 0.3185(3) 0.0433(10) Uani 1 3 d S T P . .
C9 C 0.8253(4) 0.9595(3) 0.6330(3) 0.0763(15) Uani 1 1 d . . . . .
H9 H 0.874372 0.989357 0.663847 0.092 Uiso 1 1 calc R U . . .
O2 O 0.3517(2) 0.5177(2) 0.250000 0.0439(9) Uani 1 2 d DS T P . .
O3 O 0.5015(3) 0.6842(2) 0.250000 0.0469(10) Uani 1 2 d S T P . .
Cl1 Cl 0.50944(7) 0.53846(7) 0.36913(8) 0.0646(3) Uani 1 1 d . . . . .
N3 N 0.6361(4) 1.0055(4) 0.250000 0.0751(18) Uani 1 2 d S T P . .
H3A H 0.582954 0.955139 0.250000 0.090 Uiso 1 2 calc R U P . .
H3B H 0.626242 1.051633 0.250000 0.090 Uiso 1 2 calc R U P . .
C10 C 0.6861(3) 1.0088(4) 0.3175(3) 0.0791(15) Uani 1 1 d . . . . .
H10A H 0.742034 1.065638 0.319997 0.095 Uiso 1 1 calc R U . . .
H10B H 0.650452 1.004085 0.359803 0.095 Uiso 1 1 calc R U . . .
C11 C 0.7055(3) 0.9329(4) 0.3171(3) 0.0725(14) Uani 1 1 d . . . . .
H11A H 0.649320 0.876300 0.319379 0.087 Uiso 1 1 calc R U . . .
H11B H 0.740494 0.937110 0.359675 0.087 Uiso 1 1 calc R U . . .
C1AA C 0.7563(5) 0.9345(5) 0.250000 0.074(2) Uani 1 2 d S T P . .
H1AA H 0.764811 0.882773 0.250000 0.088 Uiso 1 2 calc R U P . .
H1AB H 0.815090 0.988269 0.250000 0.088 Uiso 1 2 calc R U P . .
H1A H 0.333333 0.666667 0.250000 0.09(4) Uiso 1 6 d S . P . .
H2A H 0.2867(17) 0.493(6) 0.250000 0.14(4) Uiso 1 2 d DS . P . .
H3 H 0.546(4) 0.684(4) 0.250000 0.047(18) Uiso 1 2 d S . P . .


_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
In1 N2 2.212(3) . ?
In1 N1 2.216(3) . ?
In1 O1 2.1846(10) . ?
In1 O2 2.194(2) . ?
In1 O3 2.205(2) . ?
In1 Cl1 2.4581(11) . ?
N2 N1 1.372(4) 2_665 ?
N2 C2 1.339(5) . ?
N1 C1 1.339(5) . ?
C3 C2 1.391(5) . ?
C3 C1 1.387(6) 2_665 ?
C3 C4 1.468(6) . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.380(6) . ?
C6 C9 1.363(7) . ?
C4 C5 1.388(6) . ?
C4 C8 1.386(6) . ?
C5 H5 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.377(7) . ?
C7 C9 1.363(8) . ?
C8 H8 0.9300 . ?
O1 H1A 1.264(5) . ?
C9 H9 0.9300 . ?
O2 H2A 0.98(2) . ?
O3 H3 0.77(6) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C10 1.498(6) 10_556 ?
N3 C10 1.498(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.498(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C1AA 1.507(6) . ?
C1AA H1AA 0.9700 . ?
C1AA H1AB 0.9700 . ?

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
N2 In1 N1 99.66(13) . . ?
N2 In1 Cl1 92.59(9) . . ?
N1 In1 Cl1 92.21(9) . . ?
O1 In1 N2 88.04(11) . . ?
O1 In1 N1 87.51(12) . . ?
O1 In1 O2 86.89(13) . . ?
O1 In1 O3 87.21(14) . . ?
O1 In1 Cl1 179.35(6) . . ?
O2 In1 N2 165.82(12) . . ?
O2 In1 N1 93.34(12) . . ?
O2 In1 O3 76.70(11) . . ?
O2 In1 Cl1 92.53(10) . . ?
O3 In1 N2 89.84(12) . . ?
O3 In1 N1 168.96(12) . . ?
O3 In1 Cl1 92.96(11) . . ?
N1 N2 In1 122.0(2) 2_665 . ?
C2 N2 In1 130.3(3) . . ?
C2 N2 N1 107.6(3) . 2_665 ?
N2 N1 In1 121.1(2) 3_565 . ?
C1 N1 In1 130.2(3) . . ?
C1 N1 N2 107.3(3) . 3_565 ?
C2 C3 C4 128.6(4) . . ?
C1 C3 C2 103.2(4) 2_665 . ?
C1 C3 C4 128.2(4) 2_665 . ?
N2 C2 C3 110.8(4) . . ?
N2 C2 H2 124.6 . . ?
C3 C2 H2 124.6 . . ?
N1 C1 C3 111.1(4) . 3_565 ?
N1 C1 H1 124.5 . . ?
C3 C1 H1 124.5 3_565 . ?
C5 C6 H6 119.7 . . ?
C9 C6 H6 119.7 . . ?
C9 C6 C5 120.6(5) . . ?
C5 C4 C3 121.7(4) . . ?
C8 C4 C3 121.4(4) . . ?
C8 C4 C5 116.9(4) . . ?
C6 C5 C4 121.4(4) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C8 C7 H7 119.3 . . ?
C9 C7 H7 119.3 . . ?
C9 C7 C8 121.4(5) . . ?
C4 C8 H8 119.6 . . ?
C7 C8 C4 120.9(5) . . ?
C7 C8 H8 119.6 . . ?
In1 O1 In1 115.98(8) 3_565 . ?
In1 O1 In1 115.98(8) 2_665 3_565 ?
In1 O1 In1 115.98(8) 2_665 . ?
In1 O1 H1A 101.73(12) 3_565 . ?
In1 O1 H1A 101.73(12) 2_665 . ?
In1 O1 H1A 101.73(12) . . ?
C6 C9 H9 120.6 . . ?
C7 C9 C6 118.8(5) . . ?
C7 C9 H9 120.6 . . ?
In1 O2 In1 102.28(14) 10_556 . ?
In1 O2 H2A 112(3) 10_556 . ?
In1 O2 H2A 112(3) . . ?
In1 O3 In1 101.55(15) 10_556 . ?
In1 O3 H3 111(2) . . ?
In1 O3 H3 111(2) 10_556 . ?
H3A N3 H3B 107.8 . . ?
C10 N3 H3A 109.1 . . ?
C10 N3 H3A 109.1 10_556 . ?
C10 N3 H3B 109.1 10_556 . ?
C10 N3 H3B 109.1 . . ?
C10 N3 C10 112.4(5) 10_556 . ?
N3 C10 H10A 109.8 . . ?
N3 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 N3 109.6(5) . . ?
C11 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C10 C11 C1AA 111.6(5) . . ?
H11A C11 H11B 108.0 . . ?
C1AA C11 H11A 109.3 . . ?
C1AA C11 H11B 109.3 . . ?
C11 C1AA C11 110.4(6) . 10_556 ?
C11 C1AA H1AA 109.6 . . ?
C11 C1AA H1AA 109.6 10_556 . ?
C11 C1AA H1AB 109.6 10_556 . ?
C11 C1AA H1AB 109.6 . . ?
H1AA C1AA H1AB 108.1 . . ?

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
In1 N2 C2 C3 178.1(3) . . . . ?
In1 N1 C1 C3 -165.9(3) . . . 3_565 ?
N2 N1 C1 C3 0.8(5) 3_565 . . 3_565 ?
N1 N2 C2 C3 0.8(5) 2_665 . . . ?
C3 C4 C5 C6 178.2(4) . . . . ?
C3 C4 C8 C7 -178.8(5) . . . . ?
C2 C3 C4 C5 31.4(7) . . . . ?
C2 C3 C4 C8 -149.5(5) . . . . ?
C1 C3 C2 N2 -0.3(5) 2_665 . . . ?
C1 C3 C4 C5 -145.5(5) 2_665 . . . ?
C1 C3 C4 C8 33.6(7) 2_665 . . . ?
C4 C3 C2 N2 -177.8(4) . . . . ?
C5 C6 C9 C7 -1.1(8) . . . . ?
C5 C4 C8 C7 0.3(7) . . . . ?
C8 C4 C5 C6 -0.9(7) . . . . ?
C8 C7 C9 C6 0.4(9) . . . . ?
C9 C6 C5 C4 1.4(8) . . . . ?
C9 C7 C8 C4 0.0(9) . . . . ?
N3 C10 C11 C1AA 56.1(6) . . . . ?
C10 N3 C10 C11 -57.1(7) 10_556 . . . ?
C10 C11 C1AA C11 -56.0(8) . . . 10_556 ?

_smtbx_masks_special_details     ?
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 0.000 0.000 0.000 7.5 0.0 ?
2 0.000 0.000 0.250 19.5 0.0 ?
3 0.000 0.000 0.500 7.5 0.0 ?
4 0.000 0.000 0.750 19.5 0.0 ?
5 -0.333 0.333 0.250 479.6 143.0 ?
6 0.333 0.667 0.750 479.6 145.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT420_kir055_0m           
;
PROBLEM: D-H Bond Without Acceptor  O3       --H3       .     Please Check 
RESPONSE:  This alert is also related to the position of the calculated
H atom which is the part of -OH group. However, several least 
square iterations did not result any alternative position and the 
overall structure converged satisfactorily.
;
# end Validation Reply Form


####################################################################### 
# 
# 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_kir057_0m
_database_code_depnum_ccdc_archive 'CCDC 2174013'
loop_
_audit_author_name
_audit_author_address
'Susana Herrera'
;Florida International University
United States of America
;
_audit_update_record             
;
2022-08-22 deposited with the CCDC.	2022-09-01 downloaded from the CCDC.
;
_audit_creation_date             2022-08-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            (pipH)3[In6Cl6(?-pz)6(?-OH)6(?3-OH0.5)2]
_chemical_name_systematic        (NC5H12)3[In6Cl6N12C18H25O8]
_chemical_formula_moiety         
'C18 H24 Cl6 In6 N12 O8, C18 H25 Cl6 In6 N12 O8, 6(C5 H12 N), 2(C3 H6 O)'
_chemical_formula_sum            'C72 H133 Cl12 In12 N30 O18'
_chemical_formula_weight         3510.32
_chemical_melting_point          ?
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'
In In -0.7276 1.3100 '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                   18.801(5)
_cell_length_b                   19.503(5)
_cell_length_c                   20.281(5)
_cell_angle_alpha                114.005(2)
_cell_angle_beta                 91.512(3)
_cell_angle_gamma                91.947(3)
_cell_volume                     6783(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      25.17
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.856
_shelx_estimated_absorpt_T_min   0.786
_exptl_absorpt_coefficient_mu    2.294
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3422
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            65482
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         25.241
_diffrn_reflns_theta_min         1.884
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16389
_reflns_number_total             24126
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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)'
_refine_diff_density_max         0.938
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1382
_refine_ls_number_reflns         24126
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.054
_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)+(0.0182P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0851
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C12-C5
 1.4 with sigma of 0.02
 C13-C27
 1.4 with sigma of 0.02
 C12-N5
 1.4 with sigma of 0.02
 C6-C19
 1.4 with sigma of 0.02
 N1-C19 = C19-C6
 1.5 with sigma of 0.02
 C19-C6
 1.6 with sigma of 0.02
 C5-C27
 1.6 with sigma of 0.02
 C02A-H02A
 1 with sigma of 0.02
 O0T-H0T
 1 with sigma of 0.02
 O0Y-H0Y
 1 with sigma of 0.02
 O010-H010
 1 with sigma of 0.02
 C028-H028
 1 with sigma of 0.02
 O0W-H0W
 1 with sigma of 0.02
 C4-C3
 1.6 with sigma of 0.02
 C8-C12
 2.52 with sigma of 0.04
 N5-C13
 2.6 with sigma of 0.04
 N5-C5
 2.6 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C8) = Uanis(N5)
4. Rigid body (RIGU) restrains
 N5, H5A, H5B, C8, C12, H8A, H8B, C13, H12A, H12B, C5, H13A, H13B, C27, H5C,
 H5D, H27A, H27B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 N01L(H01A,H01B), N01U(H01C,H01D), N01V(H01E,H01F), C02L(H1,H), C02R(H02U,
 H02V), C02U(H02L,H02R), C02V(H02X,H02Y), C02Y(H02,HA), C031(H03G,H03H),
 C032(H03I,H03J), C033(H03S,H03T), C034(H03A,H03B), C035(H03K,H03L), N036(H03U,
 H03V), C03A(H03C,H03D), C03B(H03M,H03N), C03D(H03E,H03F), C03H(H03O,H03P),
 C03I(H03Q,H03R), C03J(H03W,H03X), C03K(H03Y,HB), N1(H1A,H1B), C3(H3A,H3B),
 C4(H4A,H4B), C7(H7A,H7B), C19(H19A,H19B), C14(H14A,H14B), C6(H6A,H6B),
 C21(H21A,H21B), C24(H24A,H24B), N5(H5A,H5B), C8(H8A,H8B), C13(H13A,H13B),
 C12(H12A,H12B), C5(H5C,H5D), C27(H27A,H27B)
5.b Me refined with riding coordinates:
 C9(H9A,H9B,H9C)
5.c Aromatic/amide H refined with riding coordinates:
 O0V(H0V), C01W(H01W), C01Y(H01Y), C01Z(H01Z), C021(H021), C027(H027),
 C029(H029), C02B(H02B), C02D(H02D), C02E(H02E), C02F(H02F), C02G(H02G),
 C02H(H02H), C02I(H02I), C02J(H02J), C02K(H02K), C02M(H02M), C02N(H02N),
 C02O(H02O), C02P(H02P), C02Q(H02Q), C02S(H02S), C02T(H02T), C02W(H02W),
 C02Z(H02Z), C030(H030), C038(H038)
5.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   diffmap
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
In01 In 0.69014(2) 0.59868(2) 0.36519(2) 0.03207(9) Uani 1 1 d . . . . .
In02 In 0.77873(2) 0.91852(2) 0.60591(2) 0.03283(10) Uani 1 1 d . . . . .
In03 In 0.78063(2) 0.83436(2) 0.72367(2) 0.03334(10) Uani 1 1 d . . . . .
In04 In 0.86754(2) 0.57120(2) 0.35090(2) 0.03306(10) Uani 1 1 d . . . . .
In05 In 0.82925(2) 0.38086(2) 0.20293(2) 0.03550(10) Uani 1 1 d . . . . .
In06 In 0.65208(2) 0.40984(2) 0.21919(2) 0.03486(10) Uani 1 1 d . . . . .
In07 In 0.82258(2) 1.10325(2) 0.76160(2) 0.03709(10) Uani 1 1 d . . . . .
In08 In 0.67679(2) 0.57470(2) 0.17526(2) 0.03859(10) Uani 1 1 d . . . . .
In09 In 0.82062(2) 1.01647(2) 0.87684(2) 0.04007(11) Uani 1 1 d . . . . .
In0A In 0.85315(2) 0.54714(2) 0.15931(2) 0.04148(11) Uani 1 1 d . . . . .
In0B In 0.63372(2) 1.03782(2) 0.70589(2) 0.04138(11) Uani 1 1 d . . . . .
In0C In 0.63434(2) 0.94981(2) 0.81798(2) 0.04559(11) Uani 1 1 d . . . . .
Cl0D Cl 0.82080(8) 0.82400(8) 0.49172(8) 0.0486(4) Uani 1 1 d . . . . .
Cl0E Cl 0.67659(8) 0.67743(8) 0.49488(8) 0.0500(4) Uani 1 1 d . . . . .
Cl0F Cl 0.82270(9) 0.70730(8) 0.65097(9) 0.0542(4) Uani 1 1 d . . . . .
Cl0G Cl 0.92057(9) 0.64123(8) 0.47484(8) 0.0551(4) Uani 1 1 d . . . . .
Cl0H Cl 0.90857(9) 1.21018(9) 0.82179(9) 0.0614(5) Uani 1 1 d . . . . .
Cl0I Cl 0.60117(9) 0.27946(8) 0.18297(10) 0.0610(5) Uani 1 1 d . . . . .
Cl0J Cl 0.83383(9) 0.24389(8) 0.16696(9) 0.0613(5) Uani 1 1 d . . . . .
Cl0K Cl 0.65530(10) 0.63160(10) 0.08762(9) 0.0638(5) Uani 1 1 d . . . . .
Cl0L Cl 0.50729(9) 1.06914(10) 0.70213(10) 0.0668(5) Uani 1 1 d . . . . .
Cl0M Cl 0.88040(10) 0.59588(11) 0.06758(10) 0.0705(5) Uani 1 1 d . . . . .
Cl0N Cl 0.90356(11) 1.09954(10) 0.97465(10) 0.0771(6) Uani 1 1 d . . . . .
Cl0O Cl 0.50616(10) 0.95190(12) 0.84827(12) 0.0823(6) Uani 1 1 d . . . . .
O00P O 0.6939(3) 0.5241(3) 0.2519(3) 0.0358(12) Uani 1 1 d . . . . .
O00Q O 0.74582(18) 0.94439(18) 0.79168(18) 0.0334(8) Uani 1 1 d . . . . .
O00R O 0.82612(18) 0.50284(18) 0.23990(18) 0.0320(8) Uani 1 1 d . . . . .
O00S O 0.74561(19) 1.0089(2) 0.7057(2) 0.0320(9) Uani 1 1 d . . . . .
O0T O 0.85282(18) 0.89041(19) 0.67523(19) 0.0324(8) Uani 1 1 d D . . . .
O0U O 0.7905(2) 0.6538(2) 0.3561(2) 0.0353(9) Uani 1 1 d . . . . .
O0V O 0.73244(18) 0.37495(18) 0.13777(18) 0.0344(9) Uani 1 1 d . . . . .
H0V H 0.727029 0.361137 0.088224 0.041 Uiso 1 1 calc R U . . .
O0W O 0.74426(19) 0.39285(19) 0.27955(19) 0.0349(9) Uani 1 1 d D . . . .
O0X O 0.77123(18) 0.53022(18) 0.38590(18) 0.0331(8) Uani 1 1 d . . . . .
O0Y O 0.71612(19) 0.84018(19) 0.63505(19) 0.0349(9) Uani 1 1 d D . . . .
O00Z O 0.7508(2) 0.4977(2) 0.1046(2) 0.0449(11) Uani 1 1 d . . . . .
O010 O 0.7797(2) 0.6365(2) 0.2135(2) 0.0394(9) Uani 1 1 d D . . . .
O011 O 0.8815(3) 1.0236(3) 0.7886(2) 0.0399(11) Uani 1 1 d . . . . .
O012 O 0.6063(2) 0.9278(3) 0.7058(2) 0.0422(11) Uani 1 1 d . . . . .
O013 O 0.7725(3) 1.1109(3) 0.8606(3) 0.0464(13) Uani 1 1 d . . . . .
O014 O 0.6329(2) 1.0625(2) 0.8200(2) 0.0468(11) Uani 1 1 d . . . . .
N015 N 0.9277(2) 0.4731(2) 0.3425(3) 0.0432(12) Uani 1 1 d . . . . .
N016 N 0.5886(2) 0.4518(2) 0.3163(2) 0.0389(11) Uani 1 1 d . . . . .
N017 N 0.6003(2) 0.5228(2) 0.3694(2) 0.0389(11) Uani 1 1 d . . . . .
N018 N 0.8557(2) 1.0042(2) 0.5987(2) 0.0391(11) Uani 1 1 d . . . . .
N019 N 0.8607(2) 0.8473(2) 0.8109(2) 0.0393(11) Uani 1 1 d . . . . .
N01A N 0.9145(2) 0.4041(2) 0.2864(3) 0.0425(12) Uani 1 1 d . . . . .
N01B N 0.6865(2) 0.9432(3) 0.5505(2) 0.0412(12) Uani 1 1 d . . . . .
N01C N 0.5755(2) 0.4330(3) 0.1473(2) 0.0429(12) Uani 1 1 d . . . . .
N01D N 0.7442(3) 1.1739(3) 0.7388(3) 0.0442(12) Uani 1 1 d . . . . .
N01E N 0.8738(2) 1.0698(2) 0.6564(2) 0.0409(12) Uani 1 1 d . . . . .
N01F N 0.8771(3) 0.9153(3) 0.8657(3) 0.0458(13) Uani 1 1 d . . . . .
N01G N 0.6303(2) 0.6753(2) 0.3318(3) 0.0401(12) Uani 1 1 d . . . . .
N01H N 0.5839(2) 0.4942(3) 0.1310(3) 0.0451(12) Uani 1 1 d . . . . .
N01I N 0.6908(3) 0.7870(3) 0.7618(3) 0.0457(12) Uani 1 1 d . . . . .
N01J N 0.6739(3) 1.1518(3) 0.7219(3) 0.0518(14) Uani 1 1 d . . . . .
N01K N 0.9480(3) 0.6204(3) 0.3035(3) 0.0464(13) Uani 1 1 d . . . . .
N01L N 0.9603(3) 0.8086(3) 0.6011(3) 0.0528(14) Uani 1 1 d . . . . .
H01A H 0.942116 0.766014 0.566534 0.063 Uiso 1 1 calc R U . . .
H01B H 0.924130 0.835365 0.623941 0.063 Uiso 1 1 calc R U . . .
N01M N 0.6368(3) 0.9917(3) 0.5867(3) 0.0462(12) Uani 1 1 d . . . . .
N01N N 0.6199(2) 0.6624(3) 0.2605(3) 0.0437(12) Uani 1 1 d . . . . .
N01O N 0.9434(3) 0.6115(3) 0.2329(3) 0.0522(14) Uani 1 1 d . . . . .
N01P N 0.9084(3) 0.4422(3) 0.1023(3) 0.0540(14) Uani 1 1 d . . . . .
N01Q N 0.6355(3) 0.8289(3) 0.7948(3) 0.0483(13) Uani 1 1 d . . . . .
N01R N 0.6694(3) 0.9945(3) 0.9331(3) 0.0515(13) Uani 1 1 d . . . . .
N01S N 0.7379(3) 1.0198(3) 0.9545(3) 0.0526(14) Uani 1 1 d . . . . .
N01T N 0.8957(3) 0.3799(3) 0.1153(3) 0.0472(13) Uani 1 1 d . . . . .
N01U N 0.7772(3) 0.5449(3) 0.5244(3) 0.0534(14) Uani 1 1 d . . . . .
H01C H 0.773495 0.542963 0.479847 0.064 Uiso 1 1 calc R U . . .
H01D H 0.787448 0.592472 0.554606 0.064 Uiso 1 1 calc R U . . .
N01V N 0.7999(3) 0.7602(3) 0.1814(3) 0.0734(18) Uani 1 1 d . . . . .
H01E H 0.795793 0.745933 0.133806 0.088 Uiso 1 1 calc R U . . .
H01F H 0.793176 0.719349 0.190220 0.088 Uiso 1 1 calc R U . . .
C01W C 0.8949(3) 1.0019(3) 0.5444(3) 0.0516(17) Uani 1 1 d . . . . .
H01W H 0.892783 0.963144 0.498418 0.062 Uiso 1 1 calc R U . . .
C01X C 0.6721(4) 0.9214(4) 0.4798(4) 0.0547(18) Uani 1 1 d . . . . .
C01Y C 0.5329(3) 0.4203(4) 0.3347(4) 0.0544(17) Uani 1 1 d . . . . .
H01Y H 0.513766 0.371939 0.307930 0.065 Uiso 1 1 calc R U . . .
C01Z C 0.5159(3) 0.3940(4) 0.1113(4) 0.0567(18) Uani 1 1 d . . . . .
H01Z H 0.498027 0.349379 0.112319 0.068 Uiso 1 1 calc R U . . .
C020 C 0.5514(4) 0.5318(4) 0.4182(4) 0.0542(18) Uani 1 1 d . . . . .
C021 C 0.5981(3) 0.7382(3) 0.3714(4) 0.0515(17) Uani 1 1 d . . . . .
H021 H 0.596753 0.759424 0.421555 0.062 Uiso 1 1 calc R U . . .
C022 C 0.5080(4) 0.4693(4) 0.3984(4) 0.065(2) Uani 1 1 d . . . . .
C023 C 0.9247(4) 1.1062(4) 0.6367(4) 0.0537(17) Uani 1 1 d . . . . .
C024 C 0.9069(4) 0.7984(4) 0.8158(4) 0.0596(19) Uani 1 1 d . . . . .
C025 C 0.6126(4) 0.9557(4) 0.4697(4) 0.062(2) Uani 1 1 d . . . . .
C026 C 0.9837(4) 0.4677(4) 0.3823(4) 0.061(2) Uani 1 1 d . . . . .
C027 C 0.7548(4) 1.2405(3) 0.7347(4) 0.0612(19) Uani 1 1 d . . . . .
H027 H 0.797980 1.268119 0.743791 0.073 Uiso 1 1 calc R U . . .
C028 C 0.9395(4) 1.0664(4) 0.5666(4) 0.0577(18) Uani 1 1 d D . . . .
C029 C 0.5923(3) 0.9995(4) 0.5373(4) 0.0543(17) Uani 1 1 d . . . . .
H029 H 0.553577 1.030036 0.547817 0.065 Uiso 1 1 calc R U . . .
C02A C 0.9619(4) 0.3586(4) 0.2959(4) 0.068(2) Uani 1 1 d D . . . .
C02B C 0.5819(3) 0.7183(4) 0.2588(4) 0.0553(17) Uani 1 1 d . . . . .
H02B H 0.567511 0.723292 0.216795 0.066 Uiso 1 1 calc R U . . .
C02C C 0.5671(4) 0.7666(4) 0.3259(4) 0.062(2) Uani 1 1 d . . . . .
C02D C 1.0082(4) 0.6619(4) 0.3334(4) 0.071(2) Uani 1 1 d . . . . .
H02D H 1.024618 0.676093 0.381022 0.085 Uiso 1 1 calc R U . . .
C02E C 0.9333(4) 0.9076(4) 0.9037(4) 0.0625(19) Uani 1 1 d . . . . .
H02E H 0.955553 0.945741 0.944057 0.075 Uiso 1 1 calc R U . . .
C02F C 0.5293(3) 0.4930(4) 0.0871(4) 0.0621(19) Uani 1 1 d . . . . .
H02F H 0.522067 0.529194 0.068970 0.074 Uiso 1 1 calc R U . . .
C02G C 1.0008(4) 0.6470(4) 0.2221(4) 0.067(2) Uani 1 1 d . . . . .
H02G H 1.011289 0.648801 0.178234 0.081 Uiso 1 1 calc R U . . .
C02H C 0.6427(4) 1.2044(4) 0.7072(4) 0.069(2) Uani 1 1 d . . . . .
H02H H 0.594814 1.202958 0.693580 0.083 Uiso 1 1 calc R U . . .
C02I C 0.5892(4) 0.7855(4) 0.8109(4) 0.067(2) Uani 1 1 d . . . . .
H02I H 0.546891 0.800920 0.834016 0.080 Uiso 1 1 calc R U . . .
C02J C 0.9295(4) 0.3238(4) 0.0653(4) 0.071(2) Uani 1 1 d . . . . .
H02J H 0.929118 0.274671 0.061668 0.085 Uiso 1 1 calc R U . . .
C02K C 1.0416(4) 0.6799(4) 0.2837(5) 0.083(3) Uani 1 1 d . . . . .
H02K H 1.083677 0.708917 0.290532 0.100 Uiso 1 1 calc R U . . .
C02L C 0.7488(5) 1.4641(4) 0.9587(4) 0.072(2) Uani 1 1 d . . . . .
H1 H 0.765711 1.506907 0.949641 0.086 Uiso 1 1 calc R U . . .
H H 0.750984 1.478873 1.010548 0.086 Uiso 1 1 calc R U . . .
C02M C 0.6774(4) 0.7178(4) 0.7583(4) 0.069(2) Uani 1 1 d . . . . .
H02M H 0.706981 0.677897 0.738430 0.083 Uiso 1 1 calc R U . . .
C02N C 0.4853(4) 0.4303(4) 0.0726(4) 0.071(2) Uani 1 1 d . . . . .
H02N H 0.443968 0.415509 0.043150 0.085 Uiso 1 1 calc R U . . .
C02O C 0.7420(5) 1.0503(4) 1.0268(4) 0.077(2) Uani 1 1 d . . . . .
H02O H 0.783117 1.071568 1.055364 0.093 Uiso 1 1 calc R U . . .
C02P C 0.6914(4) 1.2609(4) 0.7151(4) 0.076(2) Uani 1 1 d . . . . .
H02P H 0.683229 1.304509 0.708405 0.092 Uiso 1 1 calc R U . . .
C02Q C 0.9510(4) 0.4228(4) 0.0452(4) 0.076(2) Uani 1 1 d . . . . .
H02Q H 0.968352 0.455526 0.025857 0.091 Uiso 1 1 calc R U . . .
C02R C 0.8364(4) 0.4979(4) 0.5289(4) 0.075(2) Uani 1 1 d . . . . .
H02U H 0.843528 0.503322 0.578325 0.090 Uiso 1 1 calc R U . . .
H02V H 0.880111 0.514944 0.514653 0.090 Uiso 1 1 calc R U . . .
C02S C 0.9647(4) 0.3488(4) 0.0202(4) 0.081(2) Uani 1 1 d . . . . .
H02S H 0.991825 0.321250 -0.018667 0.097 Uiso 1 1 calc R U . . .
C02T C 1.0071(4) 0.3965(4) 0.3547(4) 0.080(3) Uani 1 1 d . . . . .
H02T H 1.044978 0.377860 0.371782 0.096 Uiso 1 1 calc R U . . .
C02U C 1.0048(4) 0.7907(4) 0.6533(4) 0.073(2) Uani 1 1 d . . . . .
H02L H 0.975691 0.763883 0.674773 0.087 Uiso 1 1 calc R U . . .
H02R H 1.042386 0.758533 0.628138 0.087 Uiso 1 1 calc R U . . .
C02V C 0.8196(5) 0.4164(4) 0.4802(5) 0.088(3) Uani 1 1 d . . . . .
H02X H 0.856614 0.386009 0.486834 0.106 Uiso 1 1 calc R U . . .
H02Y H 0.818620 0.409961 0.430158 0.106 Uiso 1 1 calc R U . . .
C02W C 0.9527(4) 0.8344(4) 0.8736(4) 0.077(2) Uani 1 1 d . . . . .
H02W H 0.989647 0.813651 0.889603 0.092 Uiso 1 1 calc R U . . .
C02Y C 0.7075(4) 0.5195(4) 0.5428(4) 0.071(2) Uani 1 1 d . . . . .
H02 H 0.710167 0.524760 0.592524 0.085 Uiso 1 1 calc R U . . .
HA H 0.670298 0.550642 0.538148 0.085 Uiso 1 1 calc R U . . .
C02Z C 0.6137(4) 0.7145(4) 0.7883(4) 0.080(2) Uani 1 1 d . . . . .
H02Z H 0.591829 0.672969 0.792379 0.096 Uiso 1 1 calc R U . . .
C030 C 0.6331(4) 1.0100(4) 0.9928(4) 0.073(2) Uani 1 1 d . . . . .
H030 H 0.584867 0.998094 0.993309 0.088 Uiso 1 1 calc R U . . .
C031 C 0.7483(5) 0.3902(4) 0.4969(5) 0.101(3) Uani 1 1 d . . . . .
H03G H 0.736454 0.339210 0.462118 0.121 Uiso 1 1 calc R U . . .
H03H H 0.751576 0.389745 0.544553 0.121 Uiso 1 1 calc R U . . .
C032 C 0.6901(4) 0.4405(4) 0.4944(5) 0.086(3) Uani 1 1 d . . . . .
H03I H 0.682989 0.436285 0.445327 0.103 Uiso 1 1 calc R U . . .
H03J H 0.645885 0.424054 0.508366 0.103 Uiso 1 1 calc R U . . .
C033 C 0.7945(6) 1.4037(6) 0.9259(5) 0.114(4) Uani 1 1 d . . . . .
H03S H 0.843194 1.420008 0.943872 0.137 Uiso 1 1 calc R U . . .
H03T H 0.792738 1.388667 0.873971 0.137 Uiso 1 1 calc R U . . .
C034 C 1.0366(4) 0.8612(5) 0.7109(5) 0.093(3) Uani 1 1 d . . . . .
H03A H 1.067299 0.848768 0.743194 0.112 Uiso 1 1 calc R U . . .
H03B H 0.998860 0.890809 0.738822 0.112 Uiso 1 1 calc R U . . .
C035 C 0.7434(4) 0.8124(4) 0.2154(4) 0.077(2) Uani 1 1 d . . . . .
H03K H 0.746161 0.853891 0.200687 0.092 Uiso 1 1 calc R U . . .
H03L H 0.697126 0.786420 0.199161 0.092 Uiso 1 1 calc R U . . .
N036 N 0.7719(5) 1.3383(5) 0.9423(5) 0.145(3) Uani 1 1 d . . . . .
H03U H 0.777222 1.351176 0.989669 0.174 Uiso 1 1 calc R U . . .
H03V H 0.799822 1.300398 0.920193 0.174 Uiso 1 1 calc R U . . .
C038 C 0.6760(5) 1.0453(5) 1.0522(5) 0.094(3) Uani 1 1 d . . . . .
H038 H 0.663512 1.062541 1.100193 0.112 Uiso 1 1 calc R U . . .
C03A C 1.0793(5) 0.9074(6) 0.6801(5) 0.109(3) Uani 1 1 d . . . . .
H03C H 1.120191 0.880274 0.656534 0.130 Uiso 1 1 calc R U . . .
H03D H 1.096410 0.954368 0.718717 0.130 Uiso 1 1 calc R U . . .
C03B C 0.8737(5) 0.7925(5) 0.2071(7) 0.112(4) Uani 1 1 d . . . . .
H03M H 0.907704 0.754106 0.185812 0.134 Uiso 1 1 calc R U . . .
H03N H 0.884078 0.832946 0.192016 0.134 Uiso 1 1 calc R U . . .
C03D C 1.0008(4) 0.8509(4) 0.5680(4) 0.073(2) Uani 1 1 d . . . . .
H03E H 0.969572 0.862079 0.535150 0.087 Uiso 1 1 calc R U . . .
H03F H 1.038399 0.820773 0.540366 0.087 Uiso 1 1 calc R U . . .
C03H C 0.7509(5) 0.8416(5) 0.2945(5) 0.105(3) Uani 1 1 d . . . . .
H03O H 0.743447 0.800594 0.309355 0.126 Uiso 1 1 calc R U . . .
H03P H 0.714628 0.877483 0.315628 0.126 Uiso 1 1 calc R U . . .
C03I C 0.8804(6) 0.8215(7) 0.2865(7) 0.143(5) Uani 1 1 d . . . . .
H03Q H 0.927698 0.844720 0.302958 0.172 Uiso 1 1 calc R U . . .
H03R H 0.874509 0.780083 0.301009 0.172 Uiso 1 1 calc R U . . .
C03J C 0.6471(5) 1.3784(6) 0.9469(5) 0.125(4) Uani 1 1 d . . . . .
H03W H 0.644724 1.394573 0.998795 0.150 Uiso 1 1 calc R U . . .
H03X H 0.599250 1.362850 0.925805 0.150 Uiso 1 1 calc R U . . .
C03K C 0.6938(6) 1.3120(6) 0.9178(5) 0.115(3) Uani 1 1 d . . . . .
H03Y H 0.689206 1.289138 0.865417 0.137 Uiso 1 1 calc R U . . .
HB H 0.678799 1.274585 0.935380 0.137 Uiso 1 1 calc R U . . .
N1 N 0.4729(4) 0.8640(4) 0.6497(5) 0.130(3) Uani 1 1 d D . . . .
H1A H 0.456668 0.897996 0.690313 0.156 Uiso 1 1 calc R U . . .
H1B H 0.519265 0.875332 0.650897 0.156 Uiso 1 1 calc R U . . .
C3 C 0.4686(8) 0.7936(7) 0.6586(7) 0.201(8) Uani 1 1 d D . . . .
H3A H 0.502122 0.795403 0.696505 0.241 Uiso 1 1 calc R U . . .
H3B H 0.420952 0.784049 0.671259 0.241 Uiso 1 1 calc R U . . .
C4 C 0.4854(12) 0.7368(8) 0.5915(10) 0.282(13) Uani 1 1 d D . . . .
H4A H 0.464543 0.690092 0.590328 0.339 Uiso 1 1 calc R U . . .
H4B H 0.536640 0.732832 0.593445 0.339 Uiso 1 1 calc R U . . .
C7 C 0.4673(8) 0.7372(7) 0.5212(8) 0.187(6) Uani 1 1 d . . . . .
H7A H 0.418647 0.718671 0.505057 0.224 Uiso 1 1 calc R U . . .
H7B H 0.499566 0.708207 0.484794 0.224 Uiso 1 1 calc R U . . .
C19 C 0.4774(10) 0.8229(7) 0.5406(7) 0.249(11) Uani 1 1 d D . . . .
H19A H 0.528163 0.834909 0.550150 0.299 Uiso 1 1 calc R U . . .
H19B H 0.465521 0.828955 0.496444 0.299 Uiso 1 1 calc R U . . .
C2 C 0.3861(6) 0.5613(6) 0.3002(7) 0.101(3) Uani 1 1 d . . . . .
O4 O 0.3465(5) 0.5891(6) 0.3454(5) 0.188(4) Uani 1 1 d . . . . .
C14 C 0.6740(7) 1.4440(6) 0.9312(5) 0.132(4) Uani 1 1 d . . . . .
H14A H 0.670994 1.430395 0.879521 0.158 Uiso 1 1 calc R U . . .
H14B H 0.644837 1.486649 0.954404 0.158 Uiso 1 1 calc R U . . .
C16 C 0.4510(5) 0.5927(8) 0.2850(8) 0.192(7) Uani 1 1 d . . . . .
H16A H 0.443362 0.601974 0.242424 0.288 Uiso 1 1 calc R U . . .
H16B H 0.488091 0.557990 0.277371 0.288 Uiso 1 1 calc R U . . .
H16C H 0.464700 0.639101 0.325173 0.288 Uiso 1 1 calc R U . . .
C6 C 0.4439(8) 0.8806(7) 0.5959(8) 0.277(12) Uani 1 1 d D . . . .
H6A H 0.458773 0.930321 0.599971 0.333 Uiso 1 1 calc R U . . .
H6B H 0.392364 0.874091 0.591632 0.333 Uiso 1 1 calc R U . . .
C20 C 0.3699(8) 0.4852(7) 0.2510(8) 0.220(7) Uani 1 1 d . . . . .
H20A H 0.327719 0.466552 0.265244 0.331 Uiso 1 1 calc R U . . .
H20B H 0.408998 0.454989 0.251593 0.331 Uiso 1 1 calc R U . . .
H20C H 0.362090 0.482803 0.203151 0.331 Uiso 1 1 calc R U . . .
C21 C 1.0328(4) 0.9233(5) 0.6256(5) 0.090(3) Uani 1 1 d . . . . .
H21A H 0.994963 0.955288 0.650320 0.108 Uiso 1 1 calc R U . . .
H21B H 1.061303 0.949659 0.603245 0.108 Uiso 1 1 calc R U . . .
C24 C 0.8243(7) 0.8798(6) 0.3227(6) 0.134(4) Uani 1 1 d . . . . .
H24A H 0.828662 0.896912 0.374757 0.161 Uiso 1 1 calc R U . . .
H24B H 0.831268 0.922860 0.310778 0.161 Uiso 1 1 calc R U . . .
C1 C 0.7752(8) 1.1708(8) 0.4954(9) 0.151(5) Uani 1 1 d . . . . .
C10 C 0.8164(7) 1.2336(8) 0.5505(8) 0.196(6) Uani 1 1 d . . . . .
H10A H 0.845626 1.258125 0.527690 0.294 Uiso 1 1 calc R U . . .
H10B H 0.846084 1.215253 0.578420 0.294 Uiso 1 1 calc R U . . .
H10C H 0.784552 1.268653 0.581648 0.294 Uiso 1 1 calc R U . . .
O6 O 0.7682(8) 1.1695(9) 0.4381(6) 0.294(9) Uani 1 1 d . . . . .
C9 C 0.7460(7) 1.1131(8) 0.5154(10) 0.260(11) Uani 1 1 d . . . . .
H9A H 0.758249 1.125536 0.565289 0.389 Uiso 1 1 calc R U . . .
H9B H 0.695136 1.109497 0.508110 0.389 Uiso 1 1 calc R U . . .
H9C H 0.765221 1.065900 0.485953 0.389 Uiso 1 1 calc R U . . .
H020 H 0.551(3) 0.571(3) 0.458(3) 0.05(2) Uiso 1 1 d . . . . .
H026 H 0.997(3) 0.500(4) 0.420(3) 0.07(2) Uiso 1 1 d . . . . .
H022 H 0.477(3) 0.461(3) 0.420(3) 0.046(19) Uiso 1 1 d . . . . .
H028 H 0.978(2) 1.079(3) 0.542(3) 0.059(18) Uiso 1 1 d D . . . .
H024 H 0.905(3) 0.746(3) 0.781(3) 0.07(2) Uiso 1 1 d . . . . .
H02C H 0.539(3) 0.809(3) 0.342(3) 0.051(17) Uiso 1 1 d . . . . .
H025 H 0.595(3) 0.949(3) 0.430(3) 0.06(2) Uiso 1 1 d . . . . .
H023 H 0.945(3) 1.151(3) 0.671(3) 0.033(15) Uiso 1 1 d . . . . .
H02A H 0.961(4) 0.3060(16) 0.261(3) 0.09(2) Uiso 1 1 d D . . . .
H01X H 0.703(3) 0.889(3) 0.444(3) 0.041(16) Uiso 1 1 d . . . . .
H00S H 0.751(3) 0.987(3) 0.731(3) 0.045(19) Uiso 1 1 d . . . . .
H00P H 0.722(3) 0.520(4) 0.254(4) 0.02(2) Uiso 1 1 d . . . . .
H00Z H 0.742(2) 0.465(2) 0.109(2) 0.005(14) Uiso 1 1 d . . . . .
H0W H 0.738(4) 0.347(3) 0.287(4) 0.12(3) Uiso 1 1 d D . . . .
H0U H 0.796(4) 0.685(4) 0.393(4) 0.10(3) Uiso 1 1 d . . . . .
N5 N 0.5123(5) 1.1340(7) 0.8833(5) 0.196(4) Uani 1 1 d D . . . .
H5A H 0.543624 1.125541 0.848983 0.236 Uiso 1 1 calc R U . . .
H5B H 0.490501 1.090462 0.877072 0.236 Uiso 1 1 calc R U . . .
C8 C 0.5481(7) 1.1688(9) 0.9546(7) 0.196(4) Uani 1 1 d D . . . .
H8A H 0.590454 1.142645 0.956697 0.236 Uiso 1 1 calc R U . . .
H8B H 0.561524 1.221085 0.966491 0.236 Uiso 1 1 calc R U . . .
C13 C 0.4959(6) 1.1624(7) 1.0035(6) 0.156(5) Uani 1 1 d D . . . .
H13A H 0.512932 1.192894 1.052742 0.187 Uiso 1 1 calc R U . . .
H13B H 0.492006 1.110558 0.997857 0.187 Uiso 1 1 calc R U . . .
C12 C 0.4614(10) 1.1860(12) 0.8802(9) 0.383(17) Uani 1 1 d D . . . .
H12A H 0.445796 1.174469 0.830679 0.460 Uiso 1 1 calc R U . . .
H12B H 0.481161 1.237251 0.902275 0.460 Uiso 1 1 calc R U . . .
H010 H 0.785(3) 0.648(3) 0.2630(12) 0.039(16) Uiso 1 1 d D . . . .
H0T H 0.869(3) 0.937(2) 0.716(2) 0.08(2) Uiso 1 1 d D . . . .
H0Y H 0.702(3) 0.798(2) 0.5919(19) 0.06(2) Uiso 1 1 d D . . . .
H012 H 0.626(4) 0.902(4) 0.683(4) 0.08(3) Uiso 1 1 d . . . . .
H011 H 0.911(3) 1.039(4) 0.794(4) 0.05(3) Uiso 1 1 d . . . . .
H014 H 0.671(3) 1.083(3) 0.838(3) 0.039(19) Uiso 1 1 d . . . . .
C5 C 0.4024(8) 1.1745(13) 0.9215(9) 0.330(14) Uani 1 1 d D . . . .
H5C H 0.365708 1.209237 0.924155 0.396 Uiso 1 1 calc R U . . .
H5D H 0.381687 1.123862 0.896436 0.396 Uiso 1 1 calc R U . . .
C27 C 0.4250(6) 1.1856(12) 0.9922(7) 0.272(11) Uani 1 1 d D . . . .
H27A H 0.390635 1.159161 1.009380 0.327 Uiso 1 1 calc R U . . .
H27B H 0.422920 1.238717 1.022728 0.327 Uiso 1 1 calc R U . . .
H013 H 0.793(5) 1.131(5) 0.873(6) 0.12(5) Uiso 1 1 d . . . . .


_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
In01 Cl0E 2.4734(16) . ?
In01 O00P 2.167(5) . ?
In01 O0U 2.189(4) . ?
In01 O0X 2.201(3) . ?
In01 N017 2.234(4) . ?
In01 N01G 2.205(4) . ?
In02 Cl0D 2.4717(15) . ?
In02 O00S 2.197(4) . ?
In02 O0T 2.189(3) . ?
In02 O0Y 2.172(4) . ?
In02 N018 2.225(4) . ?
In02 N01B 2.214(5) . ?
In03 Cl0F 2.4823(15) . ?
In03 O00Q 2.161(3) . ?
In03 O0T 2.201(3) . ?
In03 O0Y 2.185(4) . ?
In03 N019 2.221(4) . ?
In03 N01I 2.201(5) . ?
In04 Cl0G 2.4818(16) . ?
In04 O00R 2.201(3) . ?
In04 O0U 2.176(4) . ?
In04 O0X 2.203(3) . ?
In04 N015 2.205(4) . ?
In04 N01K 2.205(5) . ?
In05 Cl0J 2.4717(16) . ?
In05 O00R 2.187(3) . ?
In05 O0V 2.193(3) . ?
In05 O0W 2.210(4) . ?
In05 N01A 2.197(5) . ?
In05 N01T 2.193(5) . ?
In06 Cl0I 2.4899(16) . ?
In06 O00P 2.163(5) . ?
In06 O0V 2.182(3) . ?
In06 O0W 2.207(3) . ?
In06 N016 2.202(4) . ?
In06 N01C 2.208(5) . ?
In07 Cl0H 2.4592(16) . ?
In07 O00S 2.192(4) . ?
In07 O011 2.172(5) . ?
In07 O013 2.192(5) . ?
In07 N01D 2.214(5) . ?
In07 N01E 2.218(5) . ?
In07 H013 2.20(11) . ?
In08 Cl0K 2.4801(16) . ?
In08 O00P 2.176(5) . ?
In08 O00Z 2.178(4) . ?
In08 O010 2.191(4) . ?
In08 N01H 2.215(5) . ?
In08 N01N 2.208(5) . ?
In09 Cl0N 2.4579(18) . ?
In09 O00Q 2.168(3) . ?
In09 O011 2.198(5) . ?
In09 O013 2.216(5) . ?
In09 N01F 2.206(5) . ?
In09 N01S 2.227(5) . ?
In0A Cl0M 2.4663(17) . ?
In0A O00R 2.200(3) . ?
In0A O00Z 2.180(4) . ?
In0A O010 2.199(4) . ?
In0A N01O 2.208(5) . ?
In0A N01P 2.210(5) . ?
In0B Cl0L 2.4812(17) . ?
In0B O00S 2.196(4) . ?
In0B O012 2.189(4) . ?
In0B O014 2.164(4) . ?
In0B N01J 2.213(5) . ?
In0B N01M 2.214(5) . ?
In0C Cl0O 2.5001(19) . ?
In0C O00Q 2.172(3) . ?
In0C O012 2.183(5) . ?
In0C O014 2.183(4) . ?
In0C N01Q 2.211(5) . ?
In0C N01R 2.207(5) . ?
O00P H00P 0.53(5) . ?
O00S H00S 0.79(5) . ?
O0T H0T 0.98(2) . ?
O0U H0U 0.75(7) . ?
O0V H0V 0.9300 . ?
O0W H0W 0.98(2) . ?
O0Y H0Y 0.95(2) . ?
O00Z H00Z 0.70(4) . ?
O010 H010 0.937(19) . ?
O011 H011 0.61(6) . ?
O012 H012 0.67(6) . ?
O013 H013 0.52(10) . ?
O014 H014 0.80(5) . ?
N015 N01A 1.373(6) . ?
N015 C026 1.343(7) . ?
N016 N017 1.371(6) . ?
N016 C01Y 1.333(7) . ?
N017 C020 1.332(7) . ?
N018 N01E 1.362(6) . ?
N018 C01W 1.328(7) . ?
N019 N01F 1.357(6) . ?
N019 C024 1.342(7) . ?
N01A C02A 1.340(7) . ?
N01B N01M 1.356(6) . ?
N01B C01X 1.336(7) . ?
N01C N01H 1.367(6) . ?
N01C C01Z 1.347(7) . ?
N01D N01J 1.366(6) . ?
N01D C027 1.344(7) . ?
N01E C023 1.336(7) . ?
N01F C02E 1.339(7) . ?
N01G N01N 1.370(6) . ?
N01G C021 1.339(7) . ?
N01H C02F 1.336(7) . ?
N01I N01Q 1.359(6) . ?
N01I C02M 1.337(7) . ?
N01J C02H 1.330(7) . ?
N01K N01O 1.370(6) . ?
N01K C02D 1.344(7) . ?
N01L H01A 0.8900 . ?
N01L H01B 0.8900 . ?
N01L C02U 1.490(8) . ?
N01L C03D 1.465(8) . ?
N01M C029 1.345(7) . ?
N01N C02B 1.335(7) . ?
N01O C02G 1.335(7) . ?
N01P N01T 1.360(6) . ?
N01P C02Q 1.357(8) . ?
N01Q C02I 1.330(7) . ?
N01R N01S 1.358(7) . ?
N01R C030 1.335(8) . ?
N01S C02O 1.338(8) . ?
N01T C02J 1.345(7) . ?
N01U H01C 0.8900 . ?
N01U H01D 0.8900 . ?
N01U C02R 1.489(8) . ?
N01U C02Y 1.496(8) . ?
N01V H01E 0.8900 . ?
N01V H01F 0.8900 . ?
N01V C035 1.477(8) . ?
N01V C03B 1.493(10) . ?
C01W H01W 0.9300 . ?
C01W C028 1.391(8) . ?
C01X C025 1.375(9) . ?
C01X H01X 0.97(5) . ?
C01Y H01Y 0.9300 . ?
C01Y C022 1.363(9) . ?
C01Z H01Z 0.9300 . ?
C01Z C02N 1.378(8) . ?
C020 C022 1.352(9) . ?
C020 H020 0.86(6) . ?
C021 H021 0.9300 . ?
C021 C02C 1.380(8) . ?
C022 H022 0.78(5) . ?
C023 C028 1.355(9) . ?
C023 H023 0.93(5) . ?
C024 C02W 1.359(9) . ?
C024 H024 0.98(6) . ?
C025 C029 1.361(9) . ?
C025 H025 0.83(6) . ?
C026 C02T 1.363(9) . ?
C026 H026 0.80(6) . ?
C027 H027 0.9300 . ?
C027 C02P 1.370(9) . ?
C028 H028 0.97(2) . ?
C029 H029 0.9300 . ?
C02A C02T 1.370(9) . ?
C02A H02A 0.98(2) . ?
C02B H02B 0.9300 . ?
C02B C02C 1.345(9) . ?
C02C H02C 0.94(5) . ?
C02D H02D 0.9300 . ?
C02D C02K 1.357(9) . ?
C02E H02E 0.9300 . ?
C02E C02W 1.371(9) . ?
C02F H02F 0.9300 . ?
C02F C02N 1.377(9) . ?
C02G H02G 0.9300 . ?
C02G C02K 1.350(9) . ?
C02H H02H 0.9300 . ?
C02H C02P 1.364(9) . ?
C02I H02I 0.9300 . ?
C02I C02Z 1.370(9) . ?
C02J H02J 0.9300 . ?
C02J C02S 1.372(9) . ?
C02K H02K 0.9300 . ?
C02L H1 0.9700 . ?
C02L H 0.9700 . ?
C02L C033 1.425(11) . ?
C02L C14 1.479(12) . ?
C02M H02M 0.9300 . ?
C02M C02Z 1.368(9) . ?
C02N H02N 0.9300 . ?
C02O H02O 0.9300 . ?
C02O C038 1.372(10) . ?
C02P H02P 0.9300 . ?
C02Q H02Q 0.9300 . ?
C02Q C02S 1.358(9) . ?
C02R H02U 0.9700 . ?
C02R H02V 0.9700 . ?
C02R C02V 1.508(10) . ?
C02S H02S 0.9300 . ?
C02T H02T 0.9300 . ?
C02U H02L 0.9700 . ?
C02U H02R 0.9700 . ?
C02U C034 1.488(10) . ?
C02V H02X 0.9700 . ?
C02V H02Y 0.9700 . ?
C02V C031 1.514(10) . ?
C02W H02W 0.9300 . ?
C02Y H02 0.9700 . ?
C02Y HA 0.9700 . ?
C02Y C032 1.470(9) . ?
C02Z H02Z 0.9300 . ?
C030 H030 0.9300 . ?
C030 C038 1.346(10) . ?
C031 H03G 0.9700 . ?
C031 H03H 0.9700 . ?
C031 C032 1.509(10) . ?
C032 H03I 0.9700 . ?
C032 H03J 0.9700 . ?
C033 H03S 0.9700 . ?
C033 H03T 0.9700 . ?
C033 N036 1.496(11) . ?
C034 H03A 0.9700 . ?
C034 H03B 0.9700 . ?
C034 C03A 1.510(10) . ?
C035 H03K 0.9700 . ?
C035 H03L 0.9700 . ?
C035 C03H 1.469(10) . ?
N036 H03U 0.8900 . ?
N036 H03V 0.8900 . ?
N036 C03K 1.539(11) . ?
C038 H038 0.9300 . ?
C03A H03C 0.9700 . ?
C03A H03D 0.9700 . ?
C03A C21 1.526(10) . ?
C03B H03M 0.9700 . ?
C03B H03N 0.9700 . ?
C03B C03I 1.475(13) . ?
C03D H03E 0.9700 . ?
C03D H03F 0.9700 . ?
C03D C21 1.511(10) . ?
C03H H03O 0.9700 . ?
C03H H03P 0.9700 . ?
C03H C24 1.526(12) . ?
C03I H03Q 0.9700 . ?
C03I H03R 0.9700 . ?
C03I C24 1.544(14) . ?
C03J H03W 0.9700 . ?
C03J H03X 0.9700 . ?
C03J C03K 1.509(12) . ?
C03J C14 1.514(13) . ?
C03K H03Y 0.9700 . ?
C03K HB 0.9700 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C3 1.456(12) . ?
N1 C6 1.365(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.415(13) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C7 1.459(19) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C19 1.557(15) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C6 1.407(10) . ?
C2 O4 1.161(11) . ?
C2 C16 1.443(13) . ?
C2 C20 1.428(14) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C1 C10 1.457(16) . ?
C1 O6 1.157(16) . ?
C1 C9 1.438(17) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 C8 1.456(15) . ?
N5 C12 1.436(12) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C13 1.451(14) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C27 1.464(12) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C5 1.473(15) . ?
C5 H5C 0.9700 . ?
C5 H5D 0.9700 . ?
C5 C27 1.411(13) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?

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
O00P In01 Cl0E 175.09(14) . . ?
O00P In01 O0U 88.84(18) . . ?
O00P In01 O0X 86.92(16) . . ?
O00P In01 N017 86.21(18) . . ?
O00P In01 N01G 87.93(18) . . ?
O0U In01 Cl0E 96.06(12) . . ?
O0U In01 O0X 76.87(13) . . ?
O0U In01 N017 168.89(15) . . ?
O0U In01 N01G 90.09(15) . . ?
O0X In01 Cl0E 93.81(10) . . ?
O0X In01 N017 92.92(15) . . ?
O0X In01 N01G 166.06(15) . . ?
N017 In01 Cl0E 88.91(12) . . ?
N01G In01 Cl0E 92.43(13) . . ?
N01G In01 N017 99.65(17) . . ?
O00S In02 Cl0D 175.80(11) . . ?
O00S In02 N018 85.95(15) . . ?
O00S In02 N01B 87.04(15) . . ?
O0T In02 Cl0D 94.75(10) . . ?
O0T In02 O00S 86.32(13) . . ?
O0T In02 N018 92.28(15) . . ?
O0T In02 N01B 167.81(15) . . ?
O0Y In02 Cl0D 96.38(10) . . ?
O0Y In02 O00S 87.82(14) . . ?
O0Y In02 O0T 76.54(13) . . ?
O0Y In02 N018 167.54(15) . . ?
O0Y In02 N01B 93.00(15) . . ?
N018 In02 Cl0D 89.94(12) . . ?
N01B In02 Cl0D 92.62(12) . . ?
N01B In02 N018 97.44(17) . . ?
O00Q In03 Cl0F 177.20(10) . . ?
O00Q In03 O0T 87.52(13) . . ?
O00Q In03 O0Y 87.96(13) . . ?
O00Q In03 N019 87.83(15) . . ?
O00Q In03 N01I 87.47(15) . . ?
O0T In03 Cl0F 93.81(10) . . ?
O0T In03 N019 92.31(15) . . ?
O0T In03 N01I 167.99(15) . . ?
O0Y In03 Cl0F 94.75(10) . . ?
O0Y In03 O0T 76.04(13) . . ?
O0Y In03 N019 167.77(15) . . ?
O0Y In03 N01I 92.88(16) . . ?
N019 In03 Cl0F 89.66(12) . . ?
N01I In03 Cl0F 91.69(13) . . ?
N01I In03 N019 98.40(17) . . ?
O00R In04 Cl0G 175.86(9) . . ?
O00R In04 O0X 86.04(12) . . ?
O00R In04 N015 86.78(15) . . ?
O00R In04 N01K 87.31(16) . . ?
O0U In04 Cl0G 96.17(12) . . ?
O0U In04 O00R 87.97(14) . . ?
O0U In04 O0X 77.10(13) . . ?
O0U In04 N015 169.13(16) . . ?
O0U In04 N01K 92.80(16) . . ?
O0X In04 Cl0G 95.01(10) . . ?
O0X In04 N015 93.04(15) . . ?
O0X In04 N01K 168.08(15) . . ?
N015 In04 Cl0G 89.16(13) . . ?
N01K In04 Cl0G 92.32(14) . . ?
N01K In04 N015 96.46(18) . . ?
O00R In05 Cl0J 177.37(10) . . ?
O00R In05 O0V 85.98(12) . . ?
O00R In05 O0W 85.21(12) . . ?
O00R In05 N01A 86.22(14) . . ?
O00R In05 N01T 88.27(15) . . ?
O0V In05 Cl0J 95.84(10) . . ?
O0V In05 O0W 77.44(13) . . ?
O0V In05 N01A 168.13(15) . . ?
O0W In05 Cl0J 93.33(10) . . ?
N01A In05 Cl0J 91.68(12) . . ?
N01A In05 O0W 93.00(16) . . ?
N01T In05 Cl0J 93.60(13) . . ?
N01T In05 O0V 90.67(16) . . ?
N01T In05 O0W 166.79(15) . . ?
N01T In05 N01A 98.02(18) . . ?
O00P In06 Cl0I 178.61(15) . . ?
O00P In06 O0V 87.95(17) . . ?
O00P In06 O0W 87.13(16) . . ?
O00P In06 N016 87.19(18) . . ?
O00P In06 N01C 86.92(18) . . ?
O0V In06 Cl0I 93.36(10) . . ?
O0V In06 O0W 77.74(13) . . ?
O0V In06 N016 169.00(15) . . ?
O0V In06 N01C 92.80(15) . . ?
O0W In06 Cl0I 93.60(10) . . ?
O0W In06 N01C 168.99(15) . . ?
N016 In06 Cl0I 91.60(12) . . ?
N016 In06 O0W 92.17(15) . . ?
N016 In06 N01C 96.79(17) . . ?
N01C In06 Cl0I 92.56(13) . . ?
Cl0H In07 H013 82(2) . . ?
O00S In07 Cl0H 178.55(11) . . ?
O00S In07 O013 85.48(19) . . ?
O00S In07 N01D 86.16(16) . . ?
O00S In07 N01E 86.42(15) . . ?
O00S In07 H013 99(2) . . ?
O011 In07 Cl0H 95.65(14) . . ?
O011 In07 O00S 85.46(16) . . ?
O011 In07 O013 78.36(18) . . ?
O011 In07 N01D 168.87(19) . . ?
O011 In07 N01E 92.02(17) . . ?
O011 In07 H013 78(3) . . ?
O013 In07 Cl0H 95.66(17) . . ?
O013 In07 N01D 93.70(19) . . ?
O013 In07 N01E 167.87(17) . . ?
O013 In07 H013 14(2) . . ?
N01D In07 Cl0H 92.86(14) . . ?
N01D In07 N01E 94.75(17) . . ?
N01D In07 H013 96(3) . . ?
N01E In07 Cl0H 92.60(13) . . ?
N01E In07 H013 168(3) . . ?
O00P In08 Cl0K 179.11(15) . . ?
O00P In08 O00Z 88.88(18) . . ?
O00P In08 O010 88.15(16) . . ?
O00P In08 N01H 86.87(18) . . ?
O00P In08 N01N 87.12(18) . . ?
O00Z In08 Cl0K 91.50(12) . . ?
O00Z In08 O010 77.47(15) . . ?
O00Z In08 N01H 93.54(17) . . ?
O00Z In08 N01N 169.11(17) . . ?
O010 In08 Cl0K 92.72(10) . . ?
O010 In08 N01H 169.81(16) . . ?
O010 In08 N01N 92.27(16) . . ?
N01H In08 Cl0K 92.31(13) . . ?
N01N In08 Cl0K 92.64(13) . . ?
N01N In08 N01H 96.35(18) . . ?
O00Q In09 Cl0N 178.93(10) . . ?
O00Q In09 O011 85.10(15) . . ?
O00Q In09 O013 85.86(19) . . ?
O00Q In09 N01F 88.19(15) . . ?
O00Q In09 N01S 87.17(17) . . ?
O011 In09 Cl0N 95.62(14) . . ?
O011 In09 O013 77.33(18) . . ?
O011 In09 N01F 89.37(17) . . ?
O011 In09 N01S 165.96(18) . . ?
O013 In09 Cl0N 93.51(17) . . ?
O013 In09 N01S 90.45(19) . . ?
N01F In09 Cl0N 92.62(13) . . ?
N01F In09 O013 165.83(18) . . ?
N01F In09 N01S 102.09(18) . . ?
N01S In09 Cl0N 91.96(15) . . ?
O00R In0A Cl0M 178.56(10) . . ?
O00R In0A N01O 87.60(16) . . ?
O00R In0A N01P 87.17(16) . . ?
O00Z In0A Cl0M 91.46(12) . . ?
O00Z In0A O00R 87.12(14) . . ?
O00Z In0A O010 77.24(15) . . ?
O00Z In0A N01O 168.28(18) . . ?
O00Z In0A N01P 92.93(18) . . ?
O010 In0A Cl0M 92.83(10) . . ?
O010 In0A O00R 86.65(13) . . ?
O010 In0A N01O 92.02(17) . . ?
O010 In0A N01P 168.64(17) . . ?
N01O In0A Cl0M 93.76(14) . . ?
N01O In0A N01P 97.24(19) . . ?
N01P In0A Cl0M 93.12(14) . . ?
O00S In0B Cl0L 178.29(11) . . ?
O00S In0B N01J 87.09(16) . . ?
O00S In0B N01M 86.70(16) . . ?
O012 In0B Cl0L 93.34(13) . . ?
O012 In0B O00S 86.80(15) . . ?
O012 In0B N01J 170.21(18) . . ?
O012 In0B N01M 92.96(17) . . ?
O014 In0B Cl0L 92.36(12) . . ?
O014 In0B O00S 89.34(15) . . ?
O014 In0B O012 77.48(16) . . ?
O014 In0B N01J 94.81(18) . . ?
O014 In0B N01M 169.85(16) . . ?
N01J In0B Cl0L 93.00(14) . . ?
N01J In0B N01M 94.32(18) . . ?
N01M In0B Cl0L 91.59(13) . . ?
O00Q In0C Cl0O 178.15(10) . . ?
O00Q In0C O012 88.65(15) . . ?
O00Q In0C O014 89.89(14) . . ?
O00Q In0C N01Q 87.54(15) . . ?
O00Q In0C N01R 88.18(16) . . ?
O012 In0C Cl0O 91.80(13) . . ?
O012 In0C N01Q 92.87(18) . . ?
O012 In0C N01R 168.59(18) . . ?
O014 In0C Cl0O 91.96(13) . . ?
O014 In0C O012 77.20(17) . . ?
O014 In0C N01Q 169.81(17) . . ?
O014 In0C N01R 91.83(18) . . ?
N01Q In0C Cl0O 90.65(14) . . ?
N01R In0C Cl0O 91.71(15) . . ?
N01R In0C N01Q 97.94(18) . . ?
In01 O00P In08 116.2(2) . . ?
In01 O00P H00P 94(8) . . ?
In06 O00P In01 117.4(2) . . ?
In06 O00P In08 116.4(2) . . ?
In06 O00P H00P 100(7) . . ?
In08 O00P H00P 108(8) . . ?
In03 O00Q In09 116.49(15) . . ?
In03 O00Q In0C 115.89(15) . . ?
In09 O00Q In0C 116.30(15) . . ?
In05 O00R In04 116.60(14) . . ?
In05 O00R In0A 115.42(15) . . ?
In0A O00R In04 115.42(14) . . ?
In02 O00S H00S 96(4) . . ?
In07 O00S In02 117.22(16) . . ?
In07 O00S In0B 115.82(16) . . ?
In07 O00S H00S 98(4) . . ?
In0B O00S In02 115.74(16) . . ?
In0B O00S H00S 110(4) . . ?
In02 O0T In03 101.67(14) . . ?
In02 O0T H0T 108(4) . . ?
In03 O0T H0T 104(4) . . ?
In01 O0U H0U 102(6) . . ?
In04 O0U In01 102.19(15) . . ?
In04 O0U H0U 106(6) . . ?
In05 O0V H0V 129.0 . . ?
In06 O0V In05 102.01(14) . . ?
In06 O0V H0V 129.0 . . ?
In05 O0W H0W 109(5) . . ?
In06 O0W In05 100.67(14) . . ?
In06 O0W H0W 112(5) . . ?
In01 O0X In04 100.97(13) . . ?
In02 O0Y In03 102.75(15) . . ?
In02 O0Y H0Y 108(4) . . ?
In03 O0Y H0Y 124(3) . . ?
In08 O00Z In0A 101.71(17) . . ?
In08 O00Z H00Z 101(4) . . ?
In0A O00Z H00Z 110(4) . . ?
In08 O010 In0A 100.69(15) . . ?
In08 O010 H010 108(3) . . ?
In0A O010 H010 106(3) . . ?
In07 O011 In09 102.08(19) . . ?
In07 O011 H011 99(7) . . ?
In09 O011 H011 122(7) . . ?
In0B O012 H012 111(7) . . ?
In0C O012 In0B 100.42(18) . . ?
In0C O012 H012 111(7) . . ?
In07 O013 In09 100.9(2) . . ?
In07 O013 H013 84(10) . . ?
In09 O013 H013 97(10) . . ?
In0B O014 In0C 101.21(17) . . ?
In0B O014 H014 107(4) . . ?
In0C O014 H014 106(4) . . ?
N01A N015 In04 121.5(3) . . ?
C026 N015 In04 130.7(4) . . ?
C026 N015 N01A 107.6(5) . . ?
N017 N016 In06 121.9(3) . . ?
C01Y N016 In06 130.9(4) . . ?
C01Y N016 N017 107.1(5) . . ?
N016 N017 In01 121.3(3) . . ?
C020 N017 In01 131.7(4) . . ?
C020 N017 N016 107.0(5) . . ?
N01E N018 In02 122.2(3) . . ?
C01W N018 In02 130.1(4) . . ?
C01W N018 N01E 107.5(5) . . ?
N01F N019 In03 121.3(3) . . ?
C024 N019 In03 129.9(4) . . ?
C024 N019 N01F 108.1(5) . . ?
N015 N01A In05 123.4(3) . . ?
C02A N01A In05 130.5(4) . . ?
C02A N01A N015 106.1(5) . . ?
N01M N01B In02 122.6(3) . . ?
C01X N01B In02 129.2(4) . . ?
C01X N01B N01M 108.0(5) . . ?
N01H N01C In06 122.2(3) . . ?
C01Z N01C In06 130.4(4) . . ?
C01Z N01C N01H 107.4(5) . . ?
N01J N01D In07 122.7(3) . . ?
C027 N01D In07 129.1(5) . . ?
C027 N01D N01J 108.1(5) . . ?
N018 N01E In07 122.6(3) . . ?
C023 N01E In07 129.5(4) . . ?
C023 N01E N018 107.9(5) . . ?
N019 N01F In09 121.9(3) . . ?
C02E N01F In09 130.3(4) . . ?
C02E N01F N019 107.6(5) . . ?
N01N N01G In01 121.7(3) . . ?
C021 N01G In01 130.3(4) . . ?
C021 N01G N01N 108.0(4) . . ?
N01C N01H In08 121.1(3) . . ?
C02F N01H In08 130.7(4) . . ?
C02F N01H N01C 108.2(5) . . ?
N01Q N01I In03 121.9(3) . . ?
C02M N01I In03 131.0(5) . . ?
C02M N01I N01Q 107.1(5) . . ?
N01D N01J In0B 121.3(3) . . ?
C02H N01J In0B 130.4(5) . . ?
C02H N01J N01D 107.5(5) . . ?
N01O N01K In04 122.7(4) . . ?
C02D N01K In04 130.2(5) . . ?
C02D N01K N01O 107.1(5) . . ?
H01A N01L H01B 107.8 . . ?
C02U N01L H01A 109.1 . . ?
C02U N01L H01B 109.1 . . ?
C03D N01L H01A 109.1 . . ?
C03D N01L H01B 109.1 . . ?
C03D N01L C02U 112.4(5) . . ?
N01B N01M In0B 121.5(3) . . ?
C029 N01M In0B 130.7(4) . . ?
C029 N01M N01B 107.7(5) . . ?
N01G N01N In08 121.2(3) . . ?
C02B N01N In08 131.2(4) . . ?
C02B N01N N01G 106.7(5) . . ?
N01K N01O In0A 121.6(4) . . ?
C02G N01O In0A 131.3(5) . . ?
C02G N01O N01K 107.1(5) . . ?
N01T N01P In0A 122.1(4) . . ?
C02Q N01P In0A 130.1(5) . . ?
C02Q N01P N01T 107.3(5) . . ?
N01I N01Q In0C 121.3(3) . . ?
C02I N01Q In0C 130.2(5) . . ?
C02I N01Q N01I 108.5(5) . . ?
N01S N01R In0C 120.8(4) . . ?
C030 N01R In0C 131.7(5) . . ?
C030 N01R N01S 107.2(6) . . ?
N01R N01S In09 122.6(4) . . ?
C02O N01S In09 129.5(6) . . ?
C02O N01S N01R 107.7(6) . . ?
N01P N01T In05 122.2(4) . . ?
C02J N01T In05 130.9(5) . . ?
C02J N01T N01P 107.0(5) . . ?
H01C N01U H01D 107.9 . . ?
C02R N01U H01C 109.2 . . ?
C02R N01U H01D 109.2 . . ?
C02R N01U C02Y 112.2(5) . . ?
C02Y N01U H01C 109.2 . . ?
C02Y N01U H01D 109.2 . . ?
H01E N01V H01F 107.6 . . ?
C035 N01V H01E 108.7 . . ?
C035 N01V H01F 108.7 . . ?
C035 N01V C03B 114.1(6) . . ?
C03B N01V H01E 108.7 . . ?
C03B N01V H01F 108.7 . . ?
N018 C01W H01W 125.1 . . ?
N018 C01W C028 109.7(6) . . ?
C028 C01W H01W 125.1 . . ?
N01B C01X C025 109.4(6) . . ?
N01B C01X H01X 122(3) . . ?
C025 C01X H01X 129(3) . . ?
N016 C01Y H01Y 124.9 . . ?
N016 C01Y C022 110.2(6) . . ?
C022 C01Y H01Y 124.9 . . ?
N01C C01Z H01Z 125.2 . . ?
N01C C01Z C02N 109.6(6) . . ?
C02N C01Z H01Z 125.2 . . ?
N017 C020 C022 110.7(6) . . ?
N017 C020 H020 122(4) . . ?
C022 C020 H020 127(4) . . ?
N01G C021 H021 125.5 . . ?
N01G C021 C02C 108.9(6) . . ?
C02C C021 H021 125.5 . . ?
C01Y C022 H022 127(4) . . ?
C020 C022 C01Y 105.0(6) . . ?
C020 C022 H022 128(5) . . ?
N01E C023 C028 110.2(6) . . ?
N01E C023 H023 119(3) . . ?
C028 C023 H023 131(3) . . ?
N019 C024 C02W 109.2(6) . . ?
N019 C024 H024 122(4) . . ?
C02W C024 H024 129(4) . . ?
C01X C025 H025 124(5) . . ?
C029 C025 C01X 105.4(6) . . ?
C029 C025 H025 130(5) . . ?
N015 C026 C02T 110.7(6) . . ?
N015 C026 H026 123(5) . . ?
C02T C026 H026 126(5) . . ?
N01D C027 H027 125.7 . . ?
N01D C027 C02P 108.6(6) . . ?
C02P C027 H027 125.7 . . ?
C01W C028 H028 130(3) . . ?
C023 C028 C01W 104.6(6) . . ?
C023 C028 H028 125(3) . . ?
N01M C029 C025 109.6(6) . . ?
N01M C029 H029 125.2 . . ?
C025 C029 H029 125.2 . . ?
N01A C02A C02T 111.6(6) . . ?
N01A C02A H02A 119(4) . . ?
C02T C02A H02A 129(4) . . ?
N01N C02B H02B 124.5 . . ?
N01N C02B C02C 111.1(6) . . ?
C02C C02B H02B 124.5 . . ?
C021 C02C H02C 124(4) . . ?
C02B C02C C021 105.3(6) . . ?
C02B C02C H02C 131(4) . . ?
N01K C02D H02D 125.1 . . ?
N01K C02D C02K 109.8(7) . . ?
C02K C02D H02D 125.1 . . ?
N01F C02E H02E 125.4 . . ?
N01F C02E C02W 109.2(6) . . ?
C02W C02E H02E 125.4 . . ?
N01H C02F H02F 125.2 . . ?
N01H C02F C02N 109.7(6) . . ?
C02N C02F H02F 125.2 . . ?
N01O C02G H02G 124.7 . . ?
N01O C02G C02K 110.5(7) . . ?
C02K C02G H02G 124.7 . . ?
N01J C02H H02H 125.1 . . ?
N01J C02H C02P 109.8(7) . . ?
C02P C02H H02H 125.1 . . ?
N01Q C02I H02I 125.3 . . ?
N01Q C02I C02Z 109.4(6) . . ?
C02Z C02I H02I 125.3 . . ?
N01T C02J H02J 124.6 . . ?
N01T C02J C02S 110.8(7) . . ?
C02S C02J H02J 124.6 . . ?
C02D C02K H02K 127.2 . . ?
C02G C02K C02D 105.6(6) . . ?
C02G C02K H02K 127.2 . . ?
H1 C02L H 107.8 . . ?
C033 C02L H1 109.1 . . ?
C033 C02L H 109.1 . . ?
C033 C02L C14 112.4(8) . . ?
C14 C02L H1 109.1 . . ?
C14 C02L H 109.1 . . ?
N01I C02M H02M 125.0 . . ?
N01I C02M C02Z 110.0(6) . . ?
C02Z C02M H02M 125.0 . . ?
C01Z C02N H02N 127.5 . . ?
C02F C02N C01Z 105.1(6) . . ?
C02F C02N H02N 127.5 . . ?
N01S C02O H02O 125.3 . . ?
N01S C02O C038 109.3(8) . . ?
C038 C02O H02O 125.3 . . ?
C027 C02P H02P 127.0 . . ?
C02H C02P C027 106.1(6) . . ?
C02H C02P H02P 127.0 . . ?
N01P C02Q H02Q 124.8 . . ?
N01P C02Q C02S 110.5(7) . . ?
C02S C02Q H02Q 124.8 . . ?
N01U C02R H02U 109.5 . . ?
N01U C02R H02V 109.5 . . ?
N01U C02R C02V 110.5(6) . . ?
H02U C02R H02V 108.1 . . ?
C02V C02R H02U 109.5 . . ?
C02V C02R H02V 109.5 . . ?
C02J C02S H02S 127.8 . . ?
C02Q C02S C02J 104.4(6) . . ?
C02Q C02S H02S 127.8 . . ?
C026 C02T C02A 103.9(6) . . ?
C026 C02T H02T 128.1 . . ?
C02A C02T H02T 128.1 . . ?
N01L C02U H02L 109.7 . . ?
N01L C02U H02R 109.7 . . ?
H02L C02U H02R 108.2 . . ?
C034 C02U N01L 109.9(6) . . ?
C034 C02U H02L 109.7 . . ?
C034 C02U H02R 109.7 . . ?
C02R C02V H02X 109.5 . . ?
C02R C02V H02Y 109.5 . . ?
C02R C02V C031 110.7(7) . . ?
H02X C02V H02Y 108.1 . . ?
C031 C02V H02X 109.5 . . ?
C031 C02V H02Y 109.5 . . ?
C024 C02W C02E 105.9(6) . . ?
C024 C02W H02W 127.0 . . ?
C02E C02W H02W 127.0 . . ?
N01U C02Y H02 109.6 . . ?
N01U C02Y HA 109.6 . . ?
H02 C02Y HA 108.1 . . ?
C032 C02Y N01U 110.2(6) . . ?
C032 C02Y H02 109.6 . . ?
C032 C02Y HA 109.6 . . ?
C02I C02Z H02Z 127.5 . . ?
C02M C02Z C02I 105.0(6) . . ?
C02M C02Z H02Z 127.5 . . ?
N01R C030 H030 124.7 . . ?
N01R C030 C038 110.7(7) . . ?
C038 C030 H030 124.7 . . ?
C02V C031 H03G 109.3 . . ?
C02V C031 H03H 109.3 . . ?
H03G C031 H03H 108.0 . . ?
C032 C031 C02V 111.5(7) . . ?
C032 C031 H03G 109.3 . . ?
C032 C031 H03H 109.3 . . ?
C02Y C032 C031 111.6(7) . . ?
C02Y C032 H03I 109.3 . . ?
C02Y C032 H03J 109.3 . . ?
C031 C032 H03I 109.3 . . ?
C031 C032 H03J 109.3 . . ?
H03I C032 H03J 108.0 . . ?
C02L C033 H03S 109.6 . . ?
C02L C033 H03T 109.6 . . ?
C02L C033 N036 110.2(8) . . ?
H03S C033 H03T 108.1 . . ?
N036 C033 H03S 109.6 . . ?
N036 C033 H03T 109.6 . . ?
C02U C034 H03A 109.2 . . ?
C02U C034 H03B 109.2 . . ?
C02U C034 C03A 111.9(7) . . ?
H03A C034 H03B 107.9 . . ?
C03A C034 H03A 109.2 . . ?
C03A C034 H03B 109.2 . . ?
N01V C035 H03K 109.5 . . ?
N01V C035 H03L 109.5 . . ?
H03K C035 H03L 108.1 . . ?
C03H C035 N01V 110.8(7) . . ?
C03H C035 H03K 109.5 . . ?
C03H C035 H03L 109.5 . . ?
C033 N036 H03U 109.2 . . ?
C033 N036 H03V 109.2 . . ?
C033 N036 C03K 112.0(9) . . ?
H03U N036 H03V 107.9 . . ?
C03K N036 H03U 109.2 . . ?
C03K N036 H03V 109.2 . . ?
C02O C038 H038 127.4 . . ?
C030 C038 C02O 105.1(7) . . ?
C030 C038 H038 127.4 . . ?
C034 C03A H03C 109.7 . . ?
C034 C03A H03D 109.7 . . ?
C034 C03A C21 109.8(7) . . ?
H03C C03A H03D 108.2 . . ?
C21 C03A H03C 109.7 . . ?
C21 C03A H03D 109.7 . . ?
N01V C03B H03M 109.7 . . ?
N01V C03B H03N 109.7 . . ?
H03M C03B H03N 108.2 . . ?
C03I C03B N01V 109.8(8) . . ?
C03I C03B H03M 109.7 . . ?
C03I C03B H03N 109.7 . . ?
N01L C03D H03E 109.6 . . ?
N01L C03D H03F 109.6 . . ?
N01L C03D C21 110.2(6) . . ?
H03E C03D H03F 108.1 . . ?
C21 C03D H03E 109.6 . . ?
C21 C03D H03F 109.6 . . ?
C035 C03H H03O 109.3 . . ?
C035 C03H H03P 109.3 . . ?
C035 C03H C24 111.6(8) . . ?
H03O C03H H03P 108.0 . . ?
C24 C03H H03O 109.3 . . ?
C24 C03H H03P 109.3 . . ?
C03B C03I H03Q 109.3 . . ?
C03B C03I H03R 109.3 . . ?
C03B C03I C24 111.5(9) . . ?
H03Q C03I H03R 108.0 . . ?
C24 C03I H03Q 109.3 . . ?
C24 C03I H03R 109.3 . . ?
H03W C03J H03X 107.8 . . ?
C03K C03J H03W 109.0 . . ?
C03K C03J H03X 109.0 . . ?
C03K C03J C14 112.8(9) . . ?
C14 C03J H03W 109.0 . . ?
C14 C03J H03X 109.0 . . ?
N036 C03K H03Y 109.8 . . ?
N036 C03K HB 109.8 . . ?
C03J C03K N036 109.5(8) . . ?
C03J C03K H03Y 109.8 . . ?
C03J C03K HB 109.8 . . ?
H03Y C03K HB 108.2 . . ?
H1A N1 H1B 105.9 . . ?
C3 N1 H1A 105.0 . . ?
C3 N1 H1B 105.0 . . ?
C6 N1 H1A 105.0 . . ?
C6 N1 H1B 105.0 . . ?
C6 N1 C3 129.2(9) . . ?
N1 C3 H3A 110.5 . . ?
N1 C3 H3B 110.5 . . ?
H3A C3 H3B 108.7 . . ?
C4 C3 N1 106.3(11) . . ?
C4 C3 H3A 110.5 . . ?
C4 C3 H3B 110.5 . . ?
C3 C4 H4A 106.2 . . ?
C3 C4 H4B 106.2 . . ?
C3 C4 C7 124.6(13) . . ?
H4A C4 H4B 106.4 . . ?
C7 C4 H4A 106.2 . . ?
C7 C4 H4B 106.2 . . ?
C4 C7 H7A 111.8 . . ?
C4 C7 H7B 111.8 . . ?
C4 C7 C19 99.9(12) . . ?
H7A C7 H7B 109.5 . . ?
C19 C7 H7A 111.8 . . ?
C19 C7 H7B 111.8 . . ?
C7 C19 H19A 105.8 . . ?
C7 C19 H19B 105.8 . . ?
H19A C19 H19B 106.2 . . ?
C6 C19 C7 126.0(13) . . ?
C6 C19 H19A 105.8 . . ?
C6 C19 H19B 105.8 . . ?
O4 C2 C16 129.3(13) . . ?
O4 C2 C20 117.4(13) . . ?
C20 C2 C16 113.3(12) . . ?
C02L C14 C03J 109.1(8) . . ?
C02L C14 H14A 109.9 . . ?
C02L C14 H14B 109.9 . . ?
C03J C14 H14A 109.9 . . ?
C03J C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C2 C16 H16A 109.5 . . ?
C2 C16 H16B 109.5 . . ?
C2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C6 C19 94.2(9) . . ?
N1 C6 H6A 112.9 . . ?
N1 C6 H6B 112.9 . . ?
C19 C6 H6A 112.9 . . ?
C19 C6 H6B 112.9 . . ?
H6A C6 H6B 110.3 . . ?
C2 C20 H20A 109.5 . . ?
C2 C20 H20B 109.5 . . ?
C2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C03A C21 H21A 109.5 . . ?
C03A C21 H21B 109.5 . . ?
C03D C21 C03A 110.6(7) . . ?
C03D C21 H21A 109.5 . . ?
C03D C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C03H C24 C03I 107.7(9) . . ?
C03H C24 H24A 110.2 . . ?
C03H C24 H24B 110.2 . . ?
C03I C24 H24A 110.2 . . ?
C03I C24 H24B 110.2 . . ?
H24A C24 H24B 108.5 . . ?
O6 C1 C10 118.7(18) . . ?
O6 C1 C9 123.4(17) . . ?
C9 C1 C10 117.9(16) . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1 C9 H9A 109.5 . . ?
C1 C9 H9B 109.5 . . ?
C1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H5A N5 H5B 108.6 . . ?
C8 N5 H5A 110.5 . . ?
C8 N5 H5B 110.5 . . ?
C12 N5 H5A 110.5 . . ?
C12 N5 H5B 110.5 . . ?
C12 N5 C8 106.4(12) . . ?
N5 C8 H8A 110.8 . . ?
N5 C8 H8B 110.8 . . ?
H8A C8 H8B 108.9 . . ?
C13 C8 N5 104.7(12) . . ?
C13 C8 H8A 110.8 . . ?
C13 C8 H8B 110.8 . . ?
C8 C13 H13A 108.7 . . ?
C8 C13 H13B 108.7 . . ?
C8 C13 C27 114.1(11) . . ?
H13A C13 H13B 107.6 . . ?
C27 C13 H13A 108.7 . . ?
C27 C13 H13B 108.7 . . ?
N5 C12 H12A 111.1 . . ?
N5 C12 H12B 111.1 . . ?
N5 C12 C5 103.2(12) . . ?
H12A C12 H12B 109.1 . . ?
C5 C12 H12A 111.1 . . ?
C5 C12 H12B 111.1 . . ?
C12 C5 H5C 109.2 . . ?
C12 C5 H5D 109.2 . . ?
H5C C5 H5D 107.9 . . ?
C27 C5 C12 112.1(14) . . ?
C27 C5 H5C 109.2 . . ?
C27 C5 H5D 109.2 . . ?
C13 C27 H27A 107.7 . . ?
C13 C27 H27B 107.7 . . ?
C5 C27 C13 118.5(12) . . ?
C5 C27 H27A 107.7 . . ?
C5 C27 H27B 107.7 . . ?
H27A C27 H27B 107.1 . . ?

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
In01 N017 C020 C022 -178.7(5) . . . . ?
In01 N01G N01N In08 -10.1(5) . . . . ?
In01 N01G N01N C02B 179.8(4) . . . . ?
In01 N01G C021 C02C -179.7(4) . . . . ?
In02 N018 N01E In07 -5.0(6) . . . . ?
In02 N018 N01E C023 175.1(4) . . . . ?
In02 N018 C01W C028 -175.4(4) . . . . ?
In02 N01B N01M In0B -9.6(6) . . . . ?
In02 N01B N01M C029 174.2(4) . . . . ?
In02 N01B C01X C025 -174.2(5) . . . . ?
In03 N019 N01F In09 4.5(6) . . . . ?
In03 N019 N01F C02E -171.5(4) . . . . ?
In03 N019 C024 C02W 170.9(5) . . . . ?
In03 N01I N01Q In0C -3.2(6) . . . . ?
In03 N01I N01Q C02I 179.3(4) . . . . ?
In03 N01I C02M C02Z -178.9(5) . . . . ?
In04 N015 N01A In05 -3.8(6) . . . . ?
In04 N015 N01A C02A 177.2(5) . . . . ?
In04 N015 C026 C02T -175.7(5) . . . . ?
In04 N01K N01O In0A 0.6(6) . . . . ?
In04 N01K N01O C02G -178.9(4) . . . . ?
In04 N01K C02D C02K 179.9(5) . . . . ?
In05 N01A C02A C02T 178.9(5) . . . . ?
In05 N01T C02J C02S 179.4(5) . . . . ?
In06 N016 N017 In01 -4.5(5) . . . . ?
In06 N016 N017 C020 177.1(4) . . . . ?
In06 N016 C01Y C022 -176.3(5) . . . . ?
In06 N01C N01H In08 0.7(6) . . . . ?
In06 N01C N01H C02F -179.6(4) . . . . ?
In06 N01C C01Z C02N -179.7(4) . . . . ?
In07 N01D N01J In0B -5.7(6) . . . . ?
In07 N01D N01J C02H -176.3(4) . . . . ?
In07 N01D C027 C02P 176.3(5) . . . . ?
In07 N01E C023 C028 -178.6(4) . . . . ?
In08 N01H C02F C02N 178.2(5) . . . . ?
In08 N01N C02B C02C -169.0(5) . . . . ?
In09 N01F C02E C02W -175.9(5) . . . . ?
In09 N01S C02O C038 174.2(5) . . . . ?
In0A N01O C02G C02K 179.1(5) . . . . ?
In0A N01P N01T In05 -7.5(6) . . . . ?
In0A N01P N01T C02J 171.4(4) . . . . ?
In0A N01P C02Q C02S -170.4(5) . . . . ?
In0B N01J C02H C02P -170.1(5) . . . . ?
In0B N01M C029 C025 -175.1(5) . . . . ?
In0C N01Q C02I C02Z -177.4(5) . . . . ?
In0C N01R N01S In09 -1.3(6) . . . . ?
In0C N01R N01S C02O 173.8(4) . . . . ?
In0C N01R C030 C038 -172.3(5) . . . . ?
N015 N01A C02A C02T -2.2(9) . . . . ?
N015 C026 C02T C02A -0.2(10) . . . . ?
N016 N017 C020 C022 -0.5(8) . . . . ?
N016 C01Y C022 C020 -0.4(9) . . . . ?
N017 N016 C01Y C022 0.1(7) . . . . ?
N017 C020 C022 C01Y 0.6(9) . . . . ?
N018 N01E C023 C028 1.3(8) . . . . ?
N018 C01W C028 C023 0.4(8) . . . . ?
N019 N01F C02E C02W -0.4(8) . . . . ?
N019 C024 C02W C02E -0.6(9) . . . . ?
N01A N015 C026 C02T -1.1(9) . . . . ?
N01A C02A C02T C026 1.5(10) . . . . ?
N01B N01M C029 C025 0.6(7) . . . . ?
N01B C01X C025 C029 0.5(8) . . . . ?
N01C N01H C02F C02N -1.4(8) . . . . ?
N01C C01Z C02N C02F -0.1(8) . . . . ?
N01D N01J C02H C02P -0.7(8) . . . . ?
N01D C027 C02P C02H -0.2(8) . . . . ?
N01E N018 C01W C028 0.4(7) . . . . ?
N01E C023 C028 C01W -1.0(8) . . . . ?
N01F N019 C024 C02W 0.4(8) . . . . ?
N01F C02E C02W C024 0.6(9) . . . . ?
N01G N01N C02B C02C -0.2(7) . . . . ?
N01G C021 C02C C02B 0.3(8) . . . . ?
N01H N01C C01Z C02N -0.7(7) . . . . ?
N01H C02F C02N C01Z 0.9(9) . . . . ?
N01I N01Q C02I C02Z -0.2(8) . . . . ?
N01I C02M C02Z C02I -0.6(9) . . . . ?
N01J N01D C027 C02P -0.2(7) . . . . ?
N01J C02H C02P C027 0.6(9) . . . . ?
N01K N01O C02G C02K -1.3(8) . . . . ?
N01K C02D C02K C02G -1.2(9) . . . . ?
N01L C02U C034 C03A -56.2(9) . . . . ?
N01L C03D C21 C03A 56.5(9) . . . . ?
N01M N01B C01X C025 -0.1(8) . . . . ?
N01N N01G C021 C02C -0.5(7) . . . . ?
N01N C02B C02C C021 0.0(8) . . . . ?
N01O N01K C02D C02K 0.5(8) . . . . ?
N01O C02G C02K C02D 1.6(9) . . . . ?
N01P N01T C02J C02S 0.7(8) . . . . ?
N01P C02Q C02S C02J -0.9(10) . . . . ?
N01Q N01I C02M C02Z 0.5(8) . . . . ?
N01Q C02I C02Z C02M 0.5(9) . . . . ?
N01R N01S C02O C038 -0.5(8) . . . . ?
N01R C030 C038 C02O -0.9(10) . . . . ?
N01S N01R C030 C038 0.6(8) . . . . ?
N01S C02O C038 C030 0.9(9) . . . . ?
N01T N01P C02Q C02S 1.4(9) . . . . ?
N01T C02J C02S C02Q 0.2(9) . . . . ?
N01U C02R C02V C031 -54.2(8) . . . . ?
N01U C02Y C032 C031 56.3(9) . . . . ?
N01V C035 C03H C24 56.3(10) . . . . ?
N01V C03B C03I C24 -56.1(12) . . . . ?
C01W N018 N01E In07 178.8(4) . . . . ?
C01W N018 N01E C023 -1.1(6) . . . . ?
C01X N01B N01M In0B 175.9(4) . . . . ?
C01X N01B N01M C029 -0.3(7) . . . . ?
C01X C025 C029 N01M -0.7(8) . . . . ?
C01Y N016 N017 In01 178.6(4) . . . . ?
C01Y N016 N017 C020 0.2(6) . . . . ?
C01Z N01C N01H In08 -178.4(4) . . . . ?
C01Z N01C N01H C02F 1.3(7) . . . . ?
C021 N01G N01N In08 170.5(4) . . . . ?
C021 N01G N01N C02B 0.4(6) . . . . ?
C024 N019 N01F In09 176.0(4) . . . . ?
C024 N019 N01F C02E 0.0(7) . . . . ?
C026 N015 N01A In05 -179.0(5) . . . . ?
C026 N015 N01A C02A 2.0(7) . . . . ?
C027 N01D N01J In0B 171.1(4) . . . . ?
C027 N01D N01J C02H 0.5(7) . . . . ?
C02D N01K N01O In0A -179.9(4) . . . . ?
C02D N01K N01O C02G 0.5(7) . . . . ?
C02L C033 N036 C03K 56.9(10) . . . . ?
C02M N01I N01Q In0C 177.3(4) . . . . ?
C02M N01I N01Q C02I -0.1(7) . . . . ?
C02Q N01P N01T In05 179.9(5) . . . . ?
C02Q N01P N01T C02J -1.2(7) . . . . ?
C02R N01U C02Y C032 -57.9(8) . . . . ?
C02R C02V C031 C032 53.6(10) . . . . ?
C02U N01L C03D C21 -58.3(8) . . . . ?
C02U C034 C03A C21 55.5(10) . . . . ?
C02V C031 C032 C02Y -55.3(10) . . . . ?
C02Y N01U C02R C02V 56.9(8) . . . . ?
C030 N01R N01S In09 -175.2(4) . . . . ?
C030 N01R N01S C02O -0.1(7) . . . . ?
C033 C02L C14 C03J 60.2(10) . . . . ?
C033 N036 C03K C03J -51.2(11) . . . . ?
C034 C03A C21 C03D -54.9(10) . . . . ?
C035 N01V C03B C03I 54.5(10) . . . . ?
C035 C03H C24 C03I -57.7(12) . . . . ?
C03B N01V C035 C03H -54.6(9) . . . . ?
C03B C03I C24 C03H 58.0(12) . . . . ?
C03D N01L C02U C034 57.9(8) . . . . ?
C03K C03J C14 C02L -54.6(11) . . . . ?
N1 C3 C4 C7 -34(3) . . . . ?
C3 N1 C6 C19 -57.0(19) . . . . ?
C3 C4 C7 C19 36(3) . . . . ?
C4 C7 C19 C6 -55(2) . . . . ?
C7 C19 C6 N1 61(2) . . . . ?
C14 C02L C033 N036 -61.8(10) . . . . ?
C14 C03J C03K N036 50.7(11) . . . . ?
C6 N1 C3 C4 48(2) . . . . ?
N5 C8 C13 C27 -47.7(18) . . . . ?
N5 C12 C5 C27 56(2) . . . . ?
C8 N5 C12 C5 -78.2(18) . . . . ?
C8 C13 C27 C5 32(3) . . . . ?
C12 N5 C8 C13 73.8(16) . . . . ?
C12 C5 C27 C13 -36(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


####################################################################### 
# 
# 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_kir059_0m
_database_code_depnum_ccdc_archive 'CCDC 2174014'
loop_
_audit_author_name
_audit_author_address
'Susana Herrera'
;Florida International University
United States of America
;
_audit_update_record             
;
2022-08-30 deposited with the CCDC.	2022-09-01 downloaded from the CCDC.
;
_audit_creation_date             2022-05-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            (pipH)3[In6Cl6(4-Cl-pz)6(OH)6(OH0.5)2]
_chemical_name_systematic        (NC5H12)3[In6Cl6(C3N2H2Cl)6(OH)7(O)]
_chemical_formula_moiety         
'C18 H19 Cl12 In6 N12 O8, 2(Cl), C3 H6 O, 5(C5 H12 N), (C3 H6 O)'
_chemical_formula_sum            'C49 H91 Cl14 In6 N17 O10'
_chemical_formula_weight         2205.52
_chemical_melting_point          ?
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'
In In -0.7276 1.3100 '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                   15.299(3)
_cell_length_b                   15.995(3)
_cell_length_c                   34.526(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.324(2)
_cell_angle_gamma                90
_cell_volume                     8434(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.444
_exptl_absorpt_coefficient_mu    2.109
_exptl_absorpt_correction_T_max  0.7034
_exptl_absorpt_correction_T_min  0.5242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4336
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            80327
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.061
_diffrn_reflns_theta_max         25.061
_diffrn_reflns_theta_min         1.730
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11663
_reflns_number_total             14887
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.000120(10)
_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   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         14887
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.095
_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)+(0.0080P)²+31.9831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0740
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C35-C36
 1.8 with sigma of 0.02
 C38-C39
 1.8 with sigma of 0.02
2.a Secondary CH2 refined with riding coordinates:
 N13(H13A,H13B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,
 H22B), C23(H23A,H23B), N14(H14A,H14B), C28(H28A,H28B), C29(H29A,H29B),
 C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B), N15(H15A,H15B), C24(H24A,H24B),
  C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C32(H32A,H32B), N17(H17A,
 H17B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B),
 C39(H39A,H39B), N25(H25C,H25D), C45(H45A,H45B), C46(H46A,H46B), C50(H50A,H50B),
  C51(H51A,H51B), C52(H52A,H52B)
2.b Aromatic/amide H refined with riding coordinates:
 O3(H3), C1(H1), C3(H3A), C4(H4A), C5(H5A), C7(H7A), C9(H9), C10(H10),
 C11(H11), C14(H14), C16(H16), C17(H17), C18(H18)
2.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   diffmap
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
In1 In 0.67793(2) 0.23515(2) 0.22381(2) 0.03164(8) Uani 1 1 d . . . . .
In2 In 0.79181(2) 0.12294(2) 0.14669(2) 0.03455(8) Uani 1 1 d . . . . .
In3 In 0.79374(2) 0.35506(2) 0.15064(2) 0.03143(8) Uani 1 1 d . . . . .
In4 In 0.49107(2) 0.23932(2) 0.16400(2) 0.03320(8) Uani 1 1 d . . . . .
In5 In 0.60728(2) 0.12735(2) 0.08771(2) 0.03694(9) Uani 1 1 d . . . . .
In6 In 0.61067(2) 0.36047(2) 0.09160(2) 0.03367(8) Uani 1 1 d . . . . .
Cl1 Cl 0.62624(9) 0.23182(9) 0.28959(4) 0.0528(3) Uani 1 1 d . . . . .
Cl2 Cl 0.86010(10) -0.00799(8) 0.12682(5) 0.0638(4) Uani 1 1 d . . . . .
Cl3 Cl 0.86488(9) 0.48729(8) 0.13460(4) 0.0537(3) Uani 1 1 d . . . . .
Cl4 Cl 0.37585(8) 0.23931(9) 0.21028(4) 0.0560(3) Uani 1 1 d . . . . .
Cl5 Cl 0.61967(11) -0.00093(9) 0.04939(5) 0.0698(4) Uani 1 1 d . . . . .
Cl6 Cl 0.62521(10) 0.49411(8) 0.05746(4) 0.0611(4) Uani 1 1 d . . . . .
Cl7 Cl 1.15880(10) 0.23833(15) 0.12648(7) 0.1061(7) Uani 1 1 d . . . . .
Cl8 Cl 0.89471(17) 0.49892(16) 0.30704(5) 0.1269(10) Uani 1 1 d . . . . .
Cl9 Cl 0.25454(15) 0.51149(17) 0.10168(8) 0.1413(11) Uani 1 1 d . . . . .
Cl10 Cl 0.89042(16) -0.04093(13) 0.29931(6) 0.1094(8) Uani 1 1 d . . . . .
Cl11 Cl 0.5587(2) 0.25965(16) -0.07465(5) 0.1345(10) Uani 1 1 d . . . . .
Cl12 Cl 0.25666(15) -0.03297(16) 0.09939(9) 0.1407(11) Uani 1 1 d . . . . .
O1 O 0.73119(18) 0.23783(16) 0.16670(8) 0.0297(6) Uani 1 1 d . . . . .
O2 O 0.59198(19) 0.24145(17) 0.12199(9) 0.0294(6) Uani 1 1 d . . . . .
H2 H 0.640(4) 0.241(4) 0.1358(17) 0.07(2) Uiso 1 1 d . . . . .
O3 O 0.57542(19) 0.15210(18) 0.19835(9) 0.0352(7) Uani 1 1 d . . . . .
H3 H 0.569278 0.094653 0.201353 0.042 Uiso 1 1 calc R U . . .
O4 O 0.6604(2) 0.0700(2) 0.14147(11) 0.0358(8) Uani 1 1 d . . . . .
H4 H 0.639(4) 0.084(3) 0.1552(15) 0.041(19) Uiso 1 1 d . . . . .
O5 O 0.7461(2) 0.1592(2) 0.08805(11) 0.0399(8) Uani 1 1 d . . . . .
H5 H 0.765(3) 0.140(3) 0.0739(14) 0.032(16) Uiso 1 1 d . . . . .
O6 O 0.7495(2) 0.3320(2) 0.09048(10) 0.0363(8) Uani 1 1 d . . . . .
H6 H 0.754(3) 0.292(3) 0.0887(13) 0.018(14) Uiso 1 1 d . . . . .
O7 O 0.6636(2) 0.41095(19) 0.14662(10) 0.0332(7) Uani 1 1 d . . . . .
H7 H 0.639(3) 0.395(3) 0.1620(15) 0.044(18) Uiso 1 1 d . . . . .
O8 O 0.5779(2) 0.3223(2) 0.19995(11) 0.0351(8) Uani 1 1 d . . . . .
H8 H 0.557(3) 0.336(3) 0.2145(13) 0.024(15) Uiso 1 1 d . . . . .
N1 N 0.7662(3) 0.1273(2) 0.23673(11) 0.0406(9) Uani 1 1 d . . . . .
N2 N 0.8127(3) 0.0898(2) 0.20933(12) 0.0420(10) Uani 1 1 d . . . . .
N3 N 0.9142(2) 0.1956(2) 0.14169(12) 0.0415(9) Uani 1 1 d . . . . .
N4 N 0.9152(2) 0.2811(2) 0.14493(11) 0.0402(9) Uani 1 1 d . . . . .
N5 N 0.8142(2) 0.3814(2) 0.21345(11) 0.0387(9) Uani 1 1 d . . . . .
N6 N 0.7685(2) 0.3398(2) 0.24029(11) 0.0384(9) Uani 1 1 d . . . . .
N7 N 0.4295(3) 0.1347(2) 0.13019(12) 0.0441(10) Uani 1 1 d . . . . .
N8 N 0.4708(3) 0.0970(2) 0.10079(13) 0.0457(10) Uani 1 1 d . . . . .
N9 N 0.5806(3) 0.2058(3) 0.03516(12) 0.0480(10) Uani 1 1 d . . . . .
N10 N 0.5806(3) 0.2911(2) 0.03696(11) 0.0423(10) Uani 1 1 d . . . . .
N11 N 0.4737(3) 0.3897(2) 0.10465(12) 0.0428(10) Uani 1 1 d . . . . .
N12 N 0.4306(2) 0.3470(2) 0.13200(12) 0.0411(9) Uani 1 1 d . . . . .
C1 C 0.9949(3) 0.1701(4) 0.13521(16) 0.0517(13) Uani 1 1 d . . . . .
H1 H 1.011891 0.114895 0.131866 0.062 Uiso 1 1 calc R U . . .
C2 C 1.0485(3) 0.2381(4) 0.13428(16) 0.0545(14) Uani 1 1 d . . . . .
C3 C 0.9974(3) 0.3069(3) 0.14035(15) 0.0467(12) Uani 1 1 d . . . . .
H3A H 1.016486 0.362098 0.141151 0.056 Uiso 1 1 calc R U . . .
C4 C 0.7860(3) 0.0887(3) 0.27066(15) 0.0503(13) Uani 1 1 d . . . . .
H4A H 0.763046 0.102009 0.294245 0.060 Uiso 1 1 calc R U . . .
C5 C 0.8620(3) 0.4402(3) 0.23216(15) 0.0500(13) Uani 1 1 d . . . . .
H5A H 0.898885 0.477810 0.220642 0.060 Uiso 1 1 calc R U . . .
C6 C 0.8482(4) 0.4365(4) 0.27105(16) 0.0615(16) Uani 1 1 d . . . . .
C7 C 0.4210(4) 0.4512(3) 0.09094(17) 0.0569(15) Uani 1 1 d . . . . .
H7A H 0.434264 0.490026 0.072104 0.068 Uiso 1 1 calc R U . . .
C8 C 0.3439(4) 0.4471(4) 0.10948(19) 0.0684(18) Uani 1 1 d . . . . .
C9 C 0.5715(4) 0.1839(4) -0.00228(16) 0.0666(17) Uani 1 1 d . . . . .
H9 H 0.568906 0.129378 -0.011591 0.080 Uiso 1 1 calc R U . . .
C10 C 0.5715(4) 0.3205(4) 0.00055(15) 0.0578(15) Uani 1 1 d . . . . .
H10 H 0.568778 0.376662 -0.006380 0.069 Uiso 1 1 calc R U . . .
C11 C 0.8610(4) 0.0287(3) 0.22643(16) 0.0527(14) Uani 1 1 d . . . . .
H11 H 0.898983 -0.006490 0.214122 0.063 Uiso 1 1 calc R U . . .
C12 C 0.8450(4) 0.0269(3) 0.26494(16) 0.0559(15) Uani 1 1 d . . . . .
C13 C 0.5667(5) 0.2547(4) -0.02471(16) 0.0702(18) Uani 1 1 d . . . . .
C14 C 0.4185(4) 0.0355(3) 0.08656(19) 0.0629(16) Uani 1 1 d . . . . .
H14 H 0.430837 -0.000263 0.066357 0.075 Uiso 1 1 calc R U . . .
C15 C 0.3440(4) 0.0343(4) 0.1068(2) 0.0714(18) Uani 1 1 d . . . . .
C16 C 0.3526(3) 0.0968(3) 0.13406(18) 0.0579(15) Uani 1 1 d . . . . .
H16 H 0.311955 0.110387 0.152063 0.070 Uiso 1 1 calc R U . . .
C17 C 0.7888(4) 0.3731(3) 0.27496(15) 0.0537(14) Uani 1 1 d . . . . .
H17 H 0.766285 0.356167 0.298155 0.064 Uiso 1 1 calc R U . . .
C18 C 0.3517(3) 0.3817(3) 0.13479(17) 0.0555(14) Uani 1 1 d . . . . .
H18 H 0.309288 0.364240 0.151235 0.067 Uiso 1 1 calc R U . . .
Cl13 Cl 0.74478(12) 0.73765(10) 0.12127(6) 0.0794(5) Uani 1 1 d . . . . .
Cl14 Cl 0.90871(13) 0.61506(12) 0.03816(5) 0.0867(5) Uani 1 1 d . . . . .
O9 O 1.0792(6) 0.1785(7) 0.2941(2) 0.205(4) Uani 1 1 d . . . . .
C34 C 1.0716(6) 0.2166(7) 0.2637(2) 0.107(3) Uani 1 1 d . . . . .
C40 C 1.1481(7) 0.2292(9) 0.2403(4) 0.193(6) Uani 1 1 d . . . . .
H40A H 1.159601 0.178757 0.226452 0.290 Uiso 1 1 calc R U . . .
H40B H 1.198257 0.243131 0.257108 0.290 Uiso 1 1 calc R U . . .
H40C H 1.136330 0.273897 0.222230 0.290 Uiso 1 1 calc R U . . .
C41 C 0.9883(5) 0.2320(7) 0.2448(3) 0.126(4) Uani 1 1 d . . . . .
H41A H 0.986575 0.208434 0.219183 0.189 Uiso 1 1 calc R U . . .
H41B H 0.978462 0.291175 0.243048 0.189 Uiso 1 1 calc R U . . .
H41C H 0.943671 0.206738 0.259321 0.189 Uiso 1 1 calc R U . . .
N13 N 0.8522(3) 0.4248(3) 0.03918(13) 0.0623(13) Uani 1 1 d . . . . .
H13A H 0.856417 0.479437 0.043845 0.075 Uiso 1 1 calc R U . . .
H13B H 0.818532 0.402680 0.056700 0.075 Uiso 1 1 calc R U . . .
C19 C 0.9400(4) 0.3870(5) 0.04349(18) 0.0741(19) Uani 1 1 d . . . . .
H19A H 0.964455 0.396115 0.069697 0.089 Uiso 1 1 calc R U . . .
H19B H 0.978104 0.413811 0.025733 0.089 Uiso 1 1 calc R U . . .
C20 C 0.9361(5) 0.2951(5) 0.0353(2) 0.083(2) Uani 1 1 d . . . . .
H20A H 0.904369 0.267448 0.055151 0.099 Uiso 1 1 calc R U . . .
H20B H 0.995059 0.272651 0.036274 0.099 Uiso 1 1 calc R U . . .
C21 C 0.8915(5) 0.2769(5) -0.0042(2) 0.097(3) Uani 1 1 d . . . . .
H21A H 0.883732 0.217038 -0.007181 0.117 Uiso 1 1 calc R U . . .
H21B H 0.928332 0.296192 -0.024279 0.117 Uiso 1 1 calc R U . . .
C22 C 0.8030(5) 0.3198(5) -0.0088(2) 0.092(2) Uani 1 1 d . . . . .
H22A H 0.778827 0.311802 -0.035186 0.110 Uiso 1 1 calc R U . . .
H22B H 0.763315 0.294205 0.008587 0.110 Uiso 1 1 calc R U . . .
C23 C 0.8097(5) 0.4117(5) -0.00036(18) 0.082(2) Uani 1 1 d . . . . .
H23A H 0.843977 0.438725 -0.019534 0.098 Uiso 1 1 calc R U . . .
H23B H 0.751706 0.436375 -0.001796 0.098 Uiso 1 1 calc R U . . .
N14 N 0.6569(3) -0.1012(3) 0.15123(14) 0.0599(13) Uani 1 1 d . . . . .
H14A H 0.662558 -0.046822 0.146518 0.072 Uiso 1 1 calc R U . . .
H14B H 0.690224 -0.128737 0.135196 0.072 Uiso 1 1 calc R U . . .
C28 C 0.5643(4) -0.1258(4) 0.1430(2) 0.0737(19) Uani 1 1 d . . . . .
H28A H 0.559069 -0.186085 0.144593 0.088 Uiso 1 1 calc R U . . .
H28B H 0.545432 -0.108801 0.116867 0.088 Uiso 1 1 calc R U . . .
C29 C 0.6891(5) -0.1186(4) 0.1919(2) 0.076(2) Uani 1 1 d . . . . .
H29A H 0.748625 -0.098254 0.196045 0.091 Uiso 1 1 calc R U . . .
H29B H 0.689662 -0.178518 0.196312 0.091 Uiso 1 1 calc R U . . .
C30 C 0.6325(6) -0.0776(4) 0.2203(2) 0.091(2) Uani 1 1 d . . . . .
H30A H 0.636688 -0.017359 0.217893 0.109 Uiso 1 1 calc R U . . .
H30B H 0.652612 -0.092923 0.246505 0.109 Uiso 1 1 calc R U . . .
C31 C 0.5066(5) -0.0860(5) 0.1712(3) 0.093(3) Uani 1 1 d . . . . .
H31A H 0.447309 -0.106702 0.166639 0.111 Uiso 1 1 calc R U . . .
H31B H 0.505737 -0.026020 0.167174 0.111 Uiso 1 1 calc R U . . .
C33 C 0.5383(6) -0.1047(5) 0.2127(2) 0.101(3) Uani 1 1 d . . . . .
H33A H 0.501661 -0.075455 0.230341 0.121 Uiso 1 1 calc R U . . .
H33B H 0.533341 -0.164155 0.217626 0.121 Uiso 1 1 calc R U . . .
N15 N 0.6569(3) 0.5813(3) 0.15647(14) 0.0572(12) Uani 1 1 d . . . . .
H15A H 0.663625 0.527399 0.151010 0.069 Uiso 1 1 calc R U . . .
H15B H 0.687456 0.610711 0.140032 0.069 Uiso 1 1 calc R U . . .
C24 C 0.6927(4) 0.5975(3) 0.19671(18) 0.0646(17) Uani 1 1 d . . . . .
H24A H 0.690745 0.656968 0.202056 0.078 Uiso 1 1 calc R U . . .
H24B H 0.753326 0.579611 0.199348 0.078 Uiso 1 1 calc R U . . .
C25 C 0.6406(5) 0.5513(4) 0.22531(19) 0.0743(19) Uani 1 1 d . . . . .
H25A H 0.662217 0.565334 0.251470 0.089 Uiso 1 1 calc R U . . .
H25B H 0.647804 0.491574 0.221770 0.089 Uiso 1 1 calc R U . . .
C26 C 0.5628(4) 0.6036(4) 0.1505(2) 0.0726(19) Uani 1 1 d . . . . .
H26A H 0.542053 0.589637 0.124246 0.087 Uiso 1 1 calc R U . . .
H26B H 0.555537 0.663297 0.154087 0.087 Uiso 1 1 calc R U . . .
C27 C 0.5101(4) 0.5572(4) 0.1788(2) 0.076(2) Uani 1 1 d . . . . .
H27A H 0.512748 0.497719 0.173480 0.091 Uiso 1 1 calc R U . . .
H27B H 0.449303 0.574530 0.175568 0.091 Uiso 1 1 calc R U . . .
C32 C 0.5441(5) 0.5738(4) 0.2200(2) 0.081(2) Uani 1 1 d . . . . .
H32A H 0.511056 0.540942 0.237670 0.097 Uiso 1 1 calc R U . . .
H32B H 0.536269 0.632386 0.226085 0.097 Uiso 1 1 calc R U . . .
N17 N 1.0405(4) 0.1896(4) 0.37689(18) 0.0856(17) Uani 1 1 d . . . . .
H17A H 1.069650 0.165859 0.397061 0.103 Uiso 1 1 calc R U . . .
H17B H 1.072720 0.182718 0.356475 0.103 Uiso 1 1 calc R U . . .
C35 C 0.9619(7) 0.1439(6) 0.3696(4) 0.159(5) Uani 1 1 d D . . . .
H35A H 0.965183 0.116403 0.344714 0.191 Uiso 1 1 calc R U . . .
H35B H 0.960375 0.100220 0.389097 0.191 Uiso 1 1 calc R U . . .
C36 C 0.8813(6) 0.1870(7) 0.3692(4) 0.180(6) Uani 1 1 d D . . . .
H36A H 0.853067 0.179406 0.343573 0.216 Uiso 1 1 calc R U . . .
H36B H 0.845258 0.158225 0.387228 0.216 Uiso 1 1 calc R U . . .
C37 C 0.8766(6) 0.2730(6) 0.3779(3) 0.114(3) Uani 1 1 d . . . . .
H37A H 0.844185 0.279041 0.401018 0.137 Uiso 1 1 calc R U . . .
H37B H 0.842560 0.299904 0.356818 0.137 Uiso 1 1 calc R U . . .
C38 C 0.9563(8) 0.3178(6) 0.3839(4) 0.169(5) Uani 1 1 d D . . . .
H38A H 0.957068 0.360194 0.363817 0.203 Uiso 1 1 calc R U . . .
H38B H 0.953828 0.347012 0.408406 0.203 Uiso 1 1 calc R U . . .
C39 C 1.0365(6) 0.2766(6) 0.3845(5) 0.188(7) Uani 1 1 d D . . . .
H39A H 1.065344 0.285906 0.409861 0.226 Uiso 1 1 calc R U . . .
H39B H 1.071597 0.304360 0.365808 0.226 Uiso 1 1 calc R U . . .
N25 N 0.2482(4) 0.2626(5) -0.03374(18) 0.101(2) Uani 1 1 d . . . . .
H25C H 0.250953 0.258081 -0.059332 0.121 Uiso 1 1 calc R U . . .
H25D H 0.203691 0.296256 -0.029064 0.121 Uiso 1 1 calc R U . . .
C45 C 0.3285(8) 0.2984(8) -0.0174(4) 0.178(6) Uani 1 1 d . . . . .
H45A H 0.377250 0.263167 -0.023759 0.214 Uiso 1 1 calc R U . . .
H45B H 0.337007 0.353007 -0.028790 0.214 Uiso 1 1 calc R U . . .
C46 C 0.2329(9) 0.1792(6) -0.0169(4) 0.159(5) Uani 1 1 d . . . . .
H46A H 0.177233 0.157253 -0.027266 0.191 Uiso 1 1 calc R U . . .
H46B H 0.278677 0.141003 -0.023910 0.191 Uiso 1 1 calc R U . . .
C50 C 0.3277(9) 0.3062(10) 0.0220(4) 0.190(6) Uani 1 1 d . . . . .
H50A H 0.281214 0.344260 0.028344 0.228 Uiso 1 1 calc R U . . .
H50B H 0.382825 0.329895 0.031991 0.228 Uiso 1 1 calc R U . . .
C51 C 0.3138(9) 0.2236(11) 0.0410(3) 0.176(6) Uani 1 1 d . . . . .
H51A H 0.363328 0.187156 0.037283 0.211 Uiso 1 1 calc R U . . .
H51B H 0.308928 0.231320 0.068697 0.211 Uiso 1 1 calc R U . . .
C52 C 0.2324(11) 0.1851(9) 0.0237(4) 0.197(7) Uani 1 1 d . . . . .
H52A H 0.225750 0.129637 0.034446 0.236 Uiso 1 1 calc R U . . .
H52B H 0.182552 0.218366 0.030446 0.236 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
In1 Cl1 2.4486(13) . ?
In1 O1 2.177(3) . ?
In1 O3 2.199(3) . ?
In1 O8 2.194(3) . ?
In1 N1 2.221(4) . ?
In1 N6 2.225(4) . ?
In2 Cl2 2.4558(13) . ?
In2 O1 2.188(3) . ?
In2 O4 2.180(3) . ?
In2 O5 2.182(4) . ?
In2 N2 2.231(4) . ?
In2 N3 2.218(4) . ?
In3 Cl3 2.4565(13) . ?
In3 O1 2.191(3) . ?
In3 O6 2.178(3) . ?
In3 O7 2.180(3) . ?
In3 N4 2.221(4) . ?
In3 N5 2.213(4) . ?
In4 Cl4 2.4469(13) . ?
In4 O2 2.179(3) . ?
In4 O3 2.200(3) . ?
In4 O8 2.208(3) . ?
In4 N7 2.218(4) . ?
In4 N12 2.220(4) . ?
In5 Cl5 2.4547(14) . ?
In5 O2 2.195(3) . ?
In5 O4 2.185(4) . ?
In5 O5 2.183(4) . ?
In5 N8 2.216(4) . ?
In5 N9 2.225(4) . ?
In6 Cl6 2.4574(13) . ?
In6 O2 2.200(3) . ?
In6 O6 2.175(4) . ?
In6 O7 2.176(3) . ?
In6 N10 2.214(4) . ?
In6 N11 2.218(4) . ?
Cl7 C2 1.724(5) . ?
Cl8 C6 1.716(5) . ?
Cl9 C8 1.720(5) . ?
Cl10 C12 1.723(5) . ?
Cl11 C13 1.723(6) . ?
Cl12 C15 1.723(5) . ?
O2 H2 0.85(6) . ?
O3 H3 0.9300 . ?
O4 H4 0.64(5) . ?
O5 H5 0.65(5) . ?
O6 H6 0.64(4) . ?
O7 H7 0.72(5) . ?
O8 H8 0.64(4) . ?
N1 N2 1.355(5) . ?
N1 C4 1.343(6) . ?
N2 C11 1.341(6) . ?
N3 N4 1.372(5) . ?
N3 C1 1.331(6) . ?
N4 C3 1.341(6) . ?
N5 N6 1.366(5) . ?
N5 C5 1.335(6) . ?
N6 C17 1.331(6) . ?
N7 N8 1.367(6) . ?
N7 C16 1.337(6) . ?
N8 C14 1.343(6) . ?
N9 N10 1.365(5) . ?
N9 C9 1.339(6) . ?
N10 C10 1.342(6) . ?
N11 N12 1.366(5) . ?
N11 C7 1.341(6) . ?
N12 C18 1.336(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.364(7) . ?
C2 C3 1.374(7) . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9300 . ?
C4 C12 1.361(7) . ?
C5 H5A 0.9300 . ?
C5 C6 1.372(7) . ?
C6 C17 1.374(7) . ?
C7 H7A 0.9300 . ?
C7 C8 1.376(8) . ?
C8 C18 1.363(8) . ?
C9 H9 0.9300 . ?
C9 C13 1.371(8) . ?
C10 H10 0.9300 . ?
C10 C13 1.366(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.366(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.372(8) . ?
C15 C16 1.374(8) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
O9 C34 1.213(10) . ?
C34 C40 1.474(12) . ?
C34 C41 1.419(10) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
N13 H13A 0.8900 . ?
N13 H13B 0.8900 . ?
N13 C19 1.473(8) . ?
N13 C23 1.492(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.497(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.516(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.517(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.501(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
N14 H14A 0.8900 . ?
N14 H14B 0.8900 . ?
N14 C28 1.483(7) . ?
N14 C29 1.488(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C31 1.493(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.495(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C33 1.513(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C33 1.516(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
N15 H15A 0.8900 . ?
N15 H15B 0.8900 . ?
N15 C24 1.486(7) . ?
N15 C26 1.486(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.499(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C32 1.520(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.498(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C32 1.510(9) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
N17 H17A 0.8900 . ?
N17 H17B 0.8900 . ?
N17 C35 1.418(10) . ?
N17 C39 1.418(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.412(11) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.410(12) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.419(12) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.392(11) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
N25 H25C 0.8900 . ?
N25 H25D 0.8900 . ?
N25 C45 1.440(11) . ?
N25 C46 1.480(11) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C50 1.367(15) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C52 1.404(15) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.497(17) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.484(16) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?

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
O1 In1 Cl1 176.87(8) . . ?
O1 In1 O3 86.88(11) . . ?
O1 In1 O8 86.39(12) . . ?
O1 In1 N1 86.67(12) . . ?
O1 In1 N6 87.52(12) . . ?
O3 In1 Cl1 95.53(9) . . ?
O3 In1 N1 91.28(13) . . ?
O3 In1 N6 167.26(12) . . ?
O8 In1 Cl1 96.10(10) . . ?
O8 In1 O3 76.59(11) . . ?
O8 In1 N1 166.32(14) . . ?
O8 In1 N6 91.65(13) . . ?
N1 In1 Cl1 91.27(11) . . ?
N1 In1 N6 99.81(14) . . ?
N6 In1 Cl1 90.51(10) . . ?
O1 In2 Cl2 177.80(8) . . ?
O1 In2 N2 86.16(12) . . ?
O1 In2 N3 87.69(12) . . ?
O4 In2 Cl2 92.92(10) . . ?
O4 In2 O1 86.94(12) . . ?
O4 In2 O5 77.41(14) . . ?
O4 In2 N2 93.86(14) . . ?
O4 In2 N3 167.31(14) . . ?
O5 In2 Cl2 94.93(11) . . ?
O5 In2 O1 87.18(12) . . ?
O5 In2 N2 169.29(14) . . ?
O5 In2 N3 90.86(14) . . ?
N2 In2 Cl2 91.66(11) . . ?
N3 In2 Cl2 92.88(11) . . ?
N3 In2 N2 97.24(15) . . ?
O1 In3 Cl3 178.38(8) . . ?
O1 In3 N4 86.93(12) . . ?
O1 In3 N5 87.38(12) . . ?
O6 In3 Cl3 92.73(10) . . ?
O6 In3 O1 88.88(12) . . ?
O6 In3 O7 77.09(13) . . ?
O6 In3 N4 92.31(14) . . ?
O6 In3 N5 170.01(14) . . ?
O7 In3 Cl3 92.73(9) . . ?
O7 In3 O1 87.50(11) . . ?
O7 In3 N4 168.11(13) . . ?
O7 In3 N5 93.49(13) . . ?
N4 In3 Cl3 93.14(10) . . ?
N5 In3 Cl3 91.01(10) . . ?
N5 In3 N4 96.73(14) . . ?
O2 In4 Cl4 178.69(9) . . ?
O2 In4 O3 87.29(11) . . ?
O2 In4 O8 86.46(12) . . ?
O2 In4 N7 87.56(13) . . ?
O2 In4 N12 87.00(13) . . ?
O3 In4 Cl4 94.02(9) . . ?
O3 In4 O8 76.29(11) . . ?
O3 In4 N7 91.35(13) . . ?
O3 In4 N12 167.18(12) . . ?
O8 In4 Cl4 93.76(10) . . ?
O8 In4 N7 166.50(14) . . ?
O8 In4 N12 91.91(13) . . ?
N7 In4 Cl4 92.49(11) . . ?
N7 In4 N12 99.86(14) . . ?
N12 In4 Cl4 91.70(11) . . ?
O2 In5 Cl5 178.30(9) . . ?
O2 In5 N8 86.60(13) . . ?
O2 In5 N9 87.16(13) . . ?
O4 In5 Cl5 94.03(10) . . ?
O4 In5 O2 86.40(12) . . ?
O4 In5 N8 92.48(15) . . ?
O4 In5 N9 166.32(14) . . ?
O5 In5 Cl5 95.30(11) . . ?
O5 In5 O2 86.41(12) . . ?
O5 In5 O4 77.28(13) . . ?
O5 In5 N8 167.94(15) . . ?
O5 In5 N9 90.29(15) . . ?
N8 In5 Cl5 91.73(11) . . ?
N8 In5 N9 99.17(16) . . ?
N9 In5 Cl5 92.77(11) . . ?
O2 In6 Cl6 177.73(9) . . ?
O2 In6 N10 86.92(13) . . ?
O2 In6 N11 86.28(13) . . ?
O6 In6 Cl6 93.31(10) . . ?
O6 In6 O2 88.95(12) . . ?
O6 In6 O7 77.23(13) . . ?
O6 In6 N10 92.01(14) . . ?
O6 In6 N11 169.32(14) . . ?
O7 In6 Cl6 93.24(9) . . ?
O7 In6 O2 87.53(12) . . ?
O7 In6 N10 167.98(13) . . ?
O7 In6 N11 93.00(14) . . ?
N10 In6 Cl6 92.71(11) . . ?
N10 In6 N11 97.27(15) . . ?
N11 In6 Cl6 91.54(11) . . ?
In1 O1 In2 117.20(12) . . ?
In1 O1 In3 115.96(12) . . ?
In2 O1 In3 116.08(12) . . ?
In4 O2 In5 116.59(12) . . ?
In4 O2 In6 116.59(13) . . ?
In4 O2 H2 105(4) . . ?
In5 O2 In6 116.19(13) . . ?
In5 O2 H2 101(4) . . ?
In6 O2 H2 98(4) . . ?
In1 O3 In4 102.40(11) . . ?
In1 O3 H3 128.8 . . ?
In4 O3 H3 128.8 . . ?
In2 O4 In5 101.70(14) . . ?
In2 O4 H4 108(5) . . ?
In5 O4 H4 107(5) . . ?
In2 O5 In5 101.67(15) . . ?
In2 O5 H5 116(5) . . ?
In5 O5 H5 111(5) . . ?
In3 O6 H6 103(4) . . ?
In6 O6 In3 101.37(14) . . ?
In6 O6 H6 109(4) . . ?
In3 O7 H7 109(4) . . ?
In6 O7 In3 101.28(13) . . ?
In6 O7 H7 109(4) . . ?
In1 O8 In4 102.31(14) . . ?
In1 O8 H8 106(5) . . ?
In4 O8 H8 109(5) . . ?
N2 N1 In1 122.7(3) . . ?
C4 N1 In1 129.5(3) . . ?
C4 N1 N2 107.8(4) . . ?
N1 N2 In2 121.3(3) . . ?
C11 N2 In2 130.1(4) . . ?
C11 N2 N1 108.2(4) . . ?
N4 N3 In2 121.4(3) . . ?
C1 N3 In2 130.4(4) . . ?
C1 N3 N4 108.2(4) . . ?
N3 N4 In3 122.2(3) . . ?
C3 N4 In3 129.9(3) . . ?
C3 N4 N3 107.7(4) . . ?
N6 N5 In3 121.5(3) . . ?
C5 N5 In3 130.6(3) . . ?
C5 N5 N6 107.6(4) . . ?
N5 N6 In1 121.9(3) . . ?
C17 N6 In1 129.8(3) . . ?
C17 N6 N5 108.2(4) . . ?
N8 N7 In4 121.5(3) . . ?
C16 N7 In4 129.7(4) . . ?
C16 N7 N8 108.7(4) . . ?
N7 N8 In5 122.5(3) . . ?
C14 N8 In5 129.3(4) . . ?
C14 N8 N7 107.7(4) . . ?
N10 N9 In5 121.8(3) . . ?
C9 N9 In5 130.1(4) . . ?
C9 N9 N10 107.8(4) . . ?
N9 N10 In6 122.6(3) . . ?
C10 N10 In6 128.9(3) . . ?
C10 N10 N9 107.9(4) . . ?
N12 N11 In6 122.4(3) . . ?
C7 N11 In6 129.7(4) . . ?
C7 N11 N12 107.8(4) . . ?
N11 N12 In4 121.8(3) . . ?
C18 N12 In4 129.7(4) . . ?
C18 N12 N11 108.5(4) . . ?
N3 C1 H1 125.5 . . ?
N3 C1 C2 109.0(5) . . ?
C2 C1 H1 125.5 . . ?
C1 C2 Cl7 127.0(5) . . ?
C1 C2 C3 106.6(4) . . ?
C3 C2 Cl7 126.4(4) . . ?
N4 C3 C2 108.5(5) . . ?
N4 C3 H3A 125.7 . . ?
C2 C3 H3A 125.7 . . ?
N1 C4 H4A 125.5 . . ?
N1 C4 C12 109.0(5) . . ?
C12 C4 H4A 125.5 . . ?
N5 C5 H5A 125.3 . . ?
N5 C5 C6 109.4(5) . . ?
C6 C5 H5A 125.3 . . ?
C5 C6 Cl8 127.1(4) . . ?
C5 C6 C17 105.5(5) . . ?
C17 C6 Cl8 127.4(5) . . ?
N11 C7 H7A 125.8 . . ?
N11 C7 C8 108.4(5) . . ?
C8 C7 H7A 125.8 . . ?
C7 C8 Cl9 126.4(5) . . ?
C18 C8 Cl9 126.8(5) . . ?
C18 C8 C7 106.8(5) . . ?
N9 C9 H9 125.4 . . ?
N9 C9 C13 109.2(5) . . ?
C13 C9 H9 125.4 . . ?
N10 C10 H10 125.5 . . ?
N10 C10 C13 109.1(5) . . ?
C13 C10 H10 125.5 . . ?
N2 C11 H11 125.7 . . ?
N2 C11 C12 108.7(5) . . ?
C12 C11 H11 125.7 . . ?
C4 C12 Cl10 127.0(5) . . ?
C4 C12 C11 106.4(5) . . ?
C11 C12 Cl10 126.6(4) . . ?
C9 C13 Cl11 127.0(5) . . ?
C10 C13 Cl11 127.0(5) . . ?
C10 C13 C9 106.0(5) . . ?
N8 C14 H14 125.7 . . ?
N8 C14 C15 108.6(5) . . ?
C15 C14 H14 125.7 . . ?
C14 C15 Cl12 126.4(5) . . ?
C14 C15 C16 106.8(5) . . ?
C16 C15 Cl12 126.8(5) . . ?
N7 C16 C15 108.2(5) . . ?
N7 C16 H16 125.9 . . ?
C15 C16 H16 125.9 . . ?
N6 C17 C6 109.2(5) . . ?
N6 C17 H17 125.4 . . ?
C6 C17 H17 125.4 . . ?
N12 C18 C8 108.5(5) . . ?
N12 C18 H18 125.7 . . ?
C8 C18 H18 125.7 . . ?
O9 C34 C40 120.2(9) . . ?
O9 C34 C41 121.6(10) . . ?
C41 C34 C40 116.3(8) . . ?
C34 C40 H40A 109.5 . . ?
C34 C40 H40B 109.5 . . ?
C34 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C34 C41 H41A 109.5 . . ?
C34 C41 H41B 109.5 . . ?
C34 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H13A N13 H13B 107.9 . . ?
C19 N13 H13A 109.1 . . ?
C19 N13 H13B 109.1 . . ?
C19 N13 C23 112.4(5) . . ?
C23 N13 H13A 109.1 . . ?
C23 N13 H13B 109.1 . . ?
N13 C19 H19A 109.4 . . ?
N13 C19 H19B 109.4 . . ?
N13 C19 C20 111.0(6) . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C19 C20 C21 111.7(7) . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C20 C21 C22 111.2(6) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 C21 111.8(6) . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
N13 C23 C22 109.8(6) . . ?
N13 C23 H23A 109.7 . . ?
N13 C23 H23B 109.7 . . ?
C22 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
H14A N14 H14B 107.8 . . ?
C28 N14 H14A 109.0 . . ?
C28 N14 H14B 109.0 . . ?
C28 N14 C29 113.0(5) . . ?
C29 N14 H14A 109.0 . . ?
C29 N14 H14B 109.0 . . ?
N14 C28 H28A 109.5 . . ?
N14 C28 H28B 109.5 . . ?
N14 C28 C31 110.9(5) . . ?
H28A C28 H28B 108.0 . . ?
C31 C28 H28A 109.5 . . ?
C31 C28 H28B 109.5 . . ?
N14 C29 H29A 109.4 . . ?
N14 C29 H29B 109.4 . . ?
N14 C29 C30 111.4(6) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C29 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
C29 C30 C33 110.1(6) . . ?
H30A C30 H30B 108.2 . . ?
C33 C30 H30A 109.6 . . ?
C33 C30 H30B 109.6 . . ?
C28 C31 H31A 109.3 . . ?
C28 C31 H31B 109.3 . . ?
C28 C31 C33 111.4(6) . . ?
H31A C31 H31B 108.0 . . ?
C33 C31 H31A 109.3 . . ?
C33 C31 H31B 109.3 . . ?
C30 C33 C31 110.8(6) . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
H15A N15 H15B 107.8 . . ?
C24 N15 H15A 109.0 . . ?
C24 N15 H15B 109.0 . . ?
C24 N15 C26 112.9(5) . . ?
C26 N15 H15A 109.0 . . ?
C26 N15 H15B 109.0 . . ?
N15 C24 H24A 109.6 . . ?
N15 C24 H24B 109.6 . . ?
N15 C24 C25 110.4(5) . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 C32 110.7(6) . . ?
H25A C25 H25B 108.1 . . ?
C32 C25 H25A 109.5 . . ?
C32 C25 H25B 109.5 . . ?
N15 C26 H26A 109.6 . . ?
N15 C26 H26B 109.6 . . ?
N15 C26 C27 110.2(5) . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 C32 110.9(6) . . ?
H27A C27 H27B 108.0 . . ?
C32 C27 H27A 109.5 . . ?
C32 C27 H27B 109.5 . . ?
C25 C32 H32A 109.5 . . ?
C25 C32 H32B 109.5 . . ?
C27 C32 C25 110.6(5) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
H17A N17 H17B 107.0 . . ?
C35 N17 H17A 107.4 . . ?
C35 N17 H17B 107.4 . . ?
C39 N17 H17A 107.4 . . ?
C39 N17 H17B 107.4 . . ?
C39 N17 C35 119.6(7) . . ?
N17 C35 H35A 107.6 . . ?
N17 C35 H35B 107.6 . . ?
H35A C35 H35B 107.1 . . ?
C36 C35 N17 118.8(8) . . ?
C36 C35 H35A 107.6 . . ?
C36 C35 H35B 107.6 . . ?
C35 C36 H36A 106.8 . . ?
C35 C36 H36B 106.8 . . ?
H36A C36 H36B 106.7 . . ?
C37 C36 C35 121.9(9) . . ?
C37 C36 H36A 106.8 . . ?
C37 C36 H36B 106.8 . . ?
C36 C37 H37A 107.8 . . ?
C36 C37 H37B 107.8 . . ?
C36 C37 C38 118.1(8) . . ?
H37A C37 H37B 107.1 . . ?
C38 C37 H37A 107.8 . . ?
C38 C37 H37B 107.8 . . ?
C37 C38 H38A 107.1 . . ?
C37 C38 H38B 107.1 . . ?
H38A C38 H38B 106.8 . . ?
C39 C38 C37 120.8(9) . . ?
C39 C38 H38A 107.1 . . ?
C39 C38 H38B 107.1 . . ?
N17 C39 H39A 107.2 . . ?
N17 C39 H39B 107.2 . . ?
C38 C39 N17 120.6(8) . . ?
C38 C39 H39A 107.2 . . ?
C38 C39 H39B 107.2 . . ?
H39A C39 H39B 106.8 . . ?
H25C N25 H25D 108.1 . . ?
C45 N25 H25C 109.5 . . ?
C45 N25 H25D 109.5 . . ?
C45 N25 C46 110.8(8) . . ?
C46 N25 H25C 109.5 . . ?
C46 N25 H25D 109.5 . . ?
N25 C45 H45A 109.3 . . ?
N25 C45 H45B 109.3 . . ?
H45A C45 H45B 107.9 . . ?
C50 C45 N25 111.7(10) . . ?
C50 C45 H45A 109.3 . . ?
C50 C45 H45B 109.3 . . ?
N25 C46 H46A 109.7 . . ?
N25 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
C52 C46 N25 109.9(9) . . ?
C52 C46 H46A 109.7 . . ?
C52 C46 H46B 109.7 . . ?
C45 C50 H50A 109.3 . . ?
C45 C50 H50B 109.3 . . ?
C45 C50 C51 111.5(12) . . ?
H50A C50 H50B 108.0 . . ?
C51 C50 H50A 109.3 . . ?
C51 C50 H50B 109.3 . . ?
C50 C51 H51A 109.9 . . ?
C50 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
C52 C51 C50 109.0(9) . . ?
C52 C51 H51A 109.9 . . ?
C52 C51 H51B 109.9 . . ?
C46 C52 C51 112.3(12) . . ?
C46 C52 H52A 109.2 . . ?
C46 C52 H52B 109.2 . . ?
C51 C52 H52A 109.2 . . ?
C51 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?

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
O2 H2 O1 0.85(6) 1.71(6) 2.557(4) 175(6) . yes
O4 H4 O3 0.64(5) 2.12(5) 2.751(5) 170(7) . yes
O6 H6 O5 0.64(4) 2.14(4) 2.766(5) 169(6) . yes
O7 H7 O8 0.72(5) 2.02(5) 2.720(5) 166(6) . yes
N13 H13B O6 0.89 1.97 2.851(6) 168.4 . yes
N14 H14A O4 0.89 1.88 2.760(5) 171.4 . yes
N15 H15A O7 0.89 1.87 2.749(5) 169.6 . yes

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
In1 N1 N2 In2 -7.9(5) . . . . ?
In1 N1 N2 C11 178.4(3) . . . . ?
In1 N1 C4 C12 -178.4(4) . . . . ?
In1 N6 C17 C6 179.7(4) . . . . ?
In2 N2 C11 C12 -172.7(4) . . . . ?
In2 N3 N4 In3 -5.1(5) . . . . ?
In2 N3 N4 C3 -179.5(3) . . . . ?
In2 N3 C1 C2 179.6(4) . . . . ?
In3 N4 C3 C2 -174.0(3) . . . . ?
In3 N5 N6 In1 5.0(5) . . . . ?
In3 N5 N6 C17 -174.9(3) . . . . ?
In3 N5 C5 C6 174.7(4) . . . . ?
In4 N7 N8 In5 6.2(5) . . . . ?
In4 N7 N8 C14 178.7(4) . . . . ?
In4 N7 C16 C15 -178.8(4) . . . . ?
In4 N12 C18 C8 179.5(4) . . . . ?
In5 N8 C14 C15 172.1(4) . . . . ?
In5 N9 N10 In6 1.8(5) . . . . ?
In5 N9 N10 C10 173.8(3) . . . . ?
In5 N9 C9 C13 -172.4(4) . . . . ?
In6 N10 C10 C13 170.6(4) . . . . ?
In6 N11 N12 In4 -3.4(5) . . . . ?
In6 N11 N12 C18 176.5(3) . . . . ?
In6 N11 C7 C8 -176.1(4) . . . . ?
Cl7 C2 C3 N4 179.5(4) . . . . ?
Cl8 C6 C17 N6 179.9(5) . . . . ?
Cl9 C8 C18 N12 179.4(5) . . . . ?
Cl12 C15 C16 N7 -179.7(5) . . . . ?
N1 N2 C11 C12 0.3(6) . . . . ?
N1 C4 C12 Cl10 -179.6(4) . . . . ?
N1 C4 C12 C11 0.0(7) . . . . ?
N2 N1 C4 C12 0.1(6) . . . . ?
N2 C11 C12 Cl10 179.5(4) . . . . ?
N2 C11 C12 C4 -0.2(7) . . . . ?
N3 N4 C3 C2 -0.1(6) . . . . ?
N3 C1 C2 Cl7 -179.5(4) . . . . ?
N3 C1 C2 C3 -0.2(6) . . . . ?
N4 N3 C1 C2 0.1(6) . . . . ?
N5 N6 C17 C6 -0.3(6) . . . . ?
N5 C5 C6 Cl8 -180.0(5) . . . . ?
N5 C5 C6 C17 -0.7(7) . . . . ?
N6 N5 C5 C6 0.5(6) . . . . ?
N7 N8 C14 C15 0.2(7) . . . . ?
N8 N7 C16 C15 -0.2(6) . . . . ?
N8 C14 C15 Cl12 179.7(5) . . . . ?
N8 C14 C15 C16 -0.3(8) . . . . ?
N9 N10 C10 C13 -0.8(7) . . . . ?
N9 C9 C13 Cl11 177.5(5) . . . . ?
N9 C9 C13 C10 -1.2(8) . . . . ?
N10 N9 C9 C13 0.7(7) . . . . ?
N10 C10 C13 Cl11 -177.5(5) . . . . ?
N10 C10 C13 C9 1.2(8) . . . . ?
N11 N12 C18 C8 -0.4(6) . . . . ?
N11 C7 C8 Cl9 -179.1(5) . . . . ?
N11 C7 C8 C18 0.2(7) . . . . ?
N12 N11 C7 C8 -0.4(6) . . . . ?
C1 N3 N4 In3 174.4(3) . . . . ?
C1 N3 N4 C3 0.0(6) . . . . ?
C1 C2 C3 N4 0.2(6) . . . . ?
C4 N1 N2 In2 173.5(3) . . . . ?
C4 N1 N2 C11 -0.3(5) . . . . ?
C5 N5 N6 In1 179.8(3) . . . . ?
C5 N5 N6 C17 -0.1(6) . . . . ?
C5 C6 C17 N6 0.6(7) . . . . ?
C7 N11 N12 In4 -179.4(3) . . . . ?
C7 N11 N12 C18 0.5(6) . . . . ?
C7 C8 C18 N12 0.1(7) . . . . ?
C9 N9 N10 In6 -172.0(4) . . . . ?
C9 N9 N10 C10 0.0(6) . . . . ?
C14 C15 C16 N7 0.4(7) . . . . ?
C16 N7 N8 In5 -172.5(3) . . . . ?
C16 N7 N8 C14 0.0(6) . . . . ?
N13 C19 C20 C21 54.4(7) . . . . ?
C19 N13 C23 C22 58.2(7) . . . . ?
C19 C20 C21 C22 -52.2(8) . . . . ?
C20 C21 C22 C23 53.1(9) . . . . ?
C21 C22 C23 N13 -55.3(8) . . . . ?
C23 N13 C19 C20 -57.9(7) . . . . ?
N14 C28 C31 C33 -54.2(7) . . . . ?
N14 C29 C30 C33 55.6(7) . . . . ?
C28 N14 C29 C30 -55.6(6) . . . . ?
C28 C31 C33 C30 55.8(8) . . . . ?
C29 N14 C28 C31 54.4(7) . . . . ?
C29 C30 C33 C31 -56.0(8) . . . . ?
N15 C24 C25 C32 -55.4(6) . . . . ?
N15 C26 C27 C32 56.0(6) . . . . ?
C24 N15 C26 C27 -56.8(6) . . . . ?
C24 C25 C32 C27 55.9(7) . . . . ?
C26 N15 C24 C25 56.7(6) . . . . ?
C26 C27 C32 C25 -56.3(7) . . . . ?
N17 C35 C36 C37 -3(2) . . . . ?
C35 N17 C39 C38 -2(2) . . . . ?
C35 C36 C37 C38 5(2) . . . . ?
C36 C37 C38 C39 -5(2) . . . . ?
C37 C38 C39 N17 4(2) . . . . ?
C39 N17 C35 C36 1.5(19) . . . . ?
N25 C45 C50 C51 58.4(18) . . . . ?
N25 C46 C52 C51 -55.6(18) . . . . ?
C45 N25 C46 C52 56.5(15) . . . . ?
C45 C50 C51 C52 -55.1(18) . . . . ?
C46 N25 C45 C50 -58.8(16) . . . . ?
C50 C51 C52 C46 54.3(19) . . . . ?

_smtbx_masks_special_details     ?
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 0.000 0.000 0.000 253.7 41.1 ?
2 0.000 0.500 0.500 253.7 41.1 ?
3 0.138 0.115 0.553 16.3 0.9 ?
4 0.138 0.385 0.053 16.3 0.9 ?
5 0.307 0.688 0.128 7.3 0.5 ?
6 0.307 0.813 0.628 7.3 0.5 ?
7 0.693 0.187 0.372 7.3 0.5 ?
8 0.693 0.312 0.872 7.3 0.5 ?
9 0.862 0.615 0.947 16.3 0.9 ?
10 0.862 0.885 0.447 16.3 0.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_original_sample_id KIR059
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT420_kir059_0m           
;
PROBLEM: D-H Bond Without Acceptor  O3       --H3       .     Please Check 
RESPONSE: This alert is also related to the position of the calculated
H atom which is the part of -OH group. However, several least 
square iterations did not result any alternative position and the 
overall structure converged satisfactorily.
;
# end Validation Reply Form







