# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_mo_amadi_amadi52_i_0m_sq
_audit_block_doi                 10.5517/ccdc.csd.cc2f6g6b
_database_code_depnum_ccdc_archive 'CCDC 2240531'
loop_
_audit_author_name
_audit_author_address
'Silke Kremer '
;University of Cologne
Germany
;
_audit_update_record             
;
2023-02-07 deposited with the CCDC.	2024-05-17 downloaded from the CCDC.
;
_audit_creation_date             2023-01-05
_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            ?
_chemical_name_systematic        SNSInCl
_chemical_formula_moiety         'C15 H33 Cl3 In3 N3 S6'
_chemical_formula_sum            'C15 H33 Cl3 In3 N3 S6'
_chemical_formula_weight         898.61
_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'
S S 0.1246 0.1234 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   16.6411(5)
_cell_length_b                   16.6411(5)
_cell_length_c                   19.4879(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4673.7(4)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.919
_shelx_estimated_absorpt_T_min   0.782
_exptl_absorpt_coefficient_mu    2.872
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6024
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0982 before and 0.0706 after correction.
The Ratio of minimum to maximum transmission is 0.8078.
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    1.916
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       splinter
_exptl_crystal_F_000             2628
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30182
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.369
_diffrn_reflns_theta_min         2.448
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                2256
_reflns_number_total             2613
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.860
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         2613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0376
_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)+(0.0564P)²+25.3339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.0995
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C006(H00A,H00B), C007(H00C,H00D), C00A(H00H,H00I), C00B(H00J,H00K)
1.b Idealised Me refined as rotating group:
 C009(H00E,H00F,H00G)
;
_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
In In 0.46784(2) 0.64312(2) 0.39150(2) 0.02019(11) Uani 1 1 d . . . . .
Cl Cl 0.60467(7) 0.68308(8) 0.45878(5) 0.0298(2) Uani 1 1 d . . . . .
S003 S 0.49814(8) 0.69380(7) 0.27405(5) 0.0258(2) Uani 1 1 d . . . . .
S04 S 0.32126(7) 0.53509(8) 0.45171(5) 0.0276(2) Uani 1 1 d . . . . .
N005 N 0.4515(3) 0.5012(3) 0.34810(19) 0.0270(7) Uani 1 1 d . . . . .
C006 C 0.4556(3) 0.5788(3) 0.2363(2) 0.0291(9) Uani 1 1 d . . . . .
H00A H 0.386992 0.546440 0.234112 0.035 Uiso 1 1 calc R U . . .
H00B H 0.479117 0.586250 0.188685 0.035 Uiso 1 1 calc R U . . .
C007 C 0.4849(3) 0.5187(3) 0.2763(2) 0.0316(9) Uani 1 1 d . . . . .
H00C H 0.460808 0.458421 0.252419 0.038 Uiso 1 1 calc R U . . .
H00D H 0.553480 0.549539 0.276339 0.038 Uiso 1 1 calc R U . . .
C009 C 0.5041(4) 0.4673(3) 0.3877(3) 0.0373(11) Uani 1 1 d . . . . .
H00E H 0.569797 0.515333 0.388772 0.056 Uiso 1 1 calc R U . . .
H00F H 0.497504 0.411227 0.366019 0.056 Uiso 1 1 calc R U . . .
H00G H 0.479964 0.452964 0.434687 0.056 Uiso 1 1 calc R U . . .
C00A C 0.3514(3) 0.4329(3) 0.3512(2) 0.0308(9) Uani 1 1 d . . . . .
H00H H 0.342019 0.371207 0.338407 0.037 Uiso 1 1 calc R U . . .
H00I H 0.318781 0.450007 0.316833 0.037 Uiso 1 1 calc R U . . .
C00B C 0.3074(3) 0.4252(3) 0.4210(3) 0.0333(10) Uani 1 1 d . . . . .
H00J H 0.335656 0.402170 0.454704 0.040 Uiso 1 1 calc R U . . .
H00K H 0.240406 0.379088 0.418193 0.040 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
In Cl 2.4150(10) . ?
In S003 2.4039(10) . ?
In S04 2.4846(11) . ?
In S04 2.6762(11) 2_665 ?
In N005 2.393(4) . ?
S003 C006 1.830(5) . ?
S04 C00B 1.825(5) . ?
N005 C007 1.480(6) . ?
N005 C009 1.474(6) . ?
N005 C00A 1.476(6) . ?
C006 H00A 0.9900 . ?
C006 H00B 0.9900 . ?
C006 C007 1.528(6) . ?
C007 H00C 0.9900 . ?
C007 H00D 0.9900 . ?
C009 H00E 0.9800 . ?
C009 H00F 0.9800 . ?
C009 H00G 0.9800 . ?
C00A H00H 0.9900 . ?
C00A H00I 0.9900 . ?
C00A C00B 1.519(7) . ?
C00B H00J 0.9900 . ?
C00B H00K 0.9900 . ?

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
Cl In S04 87.19(4) . 2_665 ?
Cl In S04 113.09(4) . . ?
S003 In Cl 114.64(4) . . ?
S003 In S04 101.50(4) . 2_665 ?
S003 In S04 131.40(4) . . ?
S04 In S04 89.35(6) . 2_665 ?
N005 In Cl 95.16(9) . . ?
N005 In S003 84.84(9) . . ?
N005 In S04 82.34(9) . . ?
N005 In S04 171.64(9) . 2_665 ?
C006 S003 In 96.47(14) . . ?
In S04 In 111.10(4) . 3_565 ?
C00B S04 In 100.32(16) . 3_565 ?
C00B S04 In 99.00(16) . . ?
C007 N005 In 107.1(3) . . ?
C009 N005 In 113.3(3) . . ?
C009 N005 C007 109.5(4) . . ?
C009 N005 C00A 109.9(4) . . ?
C00A N005 In 105.9(3) . . ?
C00A N005 C007 111.0(4) . . ?
S003 C006 H00A 108.9 . . ?
S003 C006 H00B 108.9 . . ?
H00A C006 H00B 107.7 . . ?
C007 C006 S003 113.3(3) . . ?
C007 C006 H00A 108.9 . . ?
C007 C006 H00B 108.9 . . ?
N005 C007 C006 113.5(4) . . ?
N005 C007 H00C 108.9 . . ?
N005 C007 H00D 108.9 . . ?
C006 C007 H00C 108.9 . . ?
C006 C007 H00D 108.9 . . ?
H00C C007 H00D 107.7 . . ?
N005 C009 H00E 109.5 . . ?
N005 C009 H00F 109.5 . . ?
N005 C009 H00G 109.5 . . ?
H00E C009 H00F 109.5 . . ?
H00E C009 H00G 109.5 . . ?
H00F C009 H00G 109.5 . . ?
N005 C00A H00H 108.7 . . ?
N005 C00A H00I 108.7 . . ?
N005 C00A C00B 114.4(4) . . ?
H00H C00A H00I 107.6 . . ?
C00B C00A H00H 108.7 . . ?
C00B C00A H00I 108.7 . . ?
S04 C00B H00J 108.9 . . ?
S04 C00B H00K 108.9 . . ?
C00A C00B S04 113.3(3) . . ?
C00A C00B H00J 108.9 . . ?
C00A C00B H00K 108.9 . . ?
H00J C00B H00K 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
In S003 C006 C007 -41.8(3) . . . . ?
In S04 C00B C00A -27.8(3) . . . . ?
In S04 C00B C00A 85.8(3) 3_565 . . . ?
In N005 C007 C006 -40.4(4) . . . . ?
In N005 C00A C00B -52.4(4) . . . . ?
S003 C006 C007 N005 59.9(5) . . . . ?
N005 C00A C00B S04 57.5(5) . . . . ?
C007 N005 C00A C00B -168.3(4) . . . . ?
C009 N005 C007 C006 -163.6(4) . . . . ?
C009 N005 C00A C00B 70.3(5) . . . . ?
C00A N005 C007 C006 74.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform'
####################################################################### 
# 
# 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_mo_amadi_sns_in_lis_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2fhkp6
_database_code_depnum_ccdc_archive 'CCDC 2249288'
loop_
_audit_author_name
_audit_author_address
'Kremer Silke'
;University of Cologne
Germany
;
_audit_update_record             
;
2023-03-16 deposited with the CCDC.	2024-05-17 downloaded from the CCDC.
;
_audit_creation_date             2022-08-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        In(HSEt)2NMe)NO
_chemical_formula_moiety         'C13 H16 F3 In N2 O S2'
_chemical_formula_sum            'C13 H16 F3 In N2 O S2'
_chemical_formula_weight         452.22
_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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.1065(3)
_cell_length_b                   13.0043(5)
_cell_length_c                   22.9345(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3312.48(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8098
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      3.00
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.904
_exptl_absorpt_coefficient_mu    1.710
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6852
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0771 before and 0.0665 after correction.
The Ratio of minimum to maximum transmission is 0.9189.
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    1.814
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28635
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.876
_diffrn_reflns_theta_min         2.553
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                3116
_reflns_number_total             3937
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.575
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3937
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.048
_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)+(0.0254P)²+7.1955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0759
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00D(H00B,H00D), C00G(H00F,H00G), C00I(H00I,H00J), C00J(H00K,H00L)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00C(H00C), C00E(H00E), C00H(H00H), C00K(H00M)
2.c Idealised Me refined as rotating group:
 C00L(H00N,H00O,H00P)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In01 In 0.39950(2) 0.54908(2) 0.65956(2) 0.01137(7) Uani 1 1 d . . . . .
S002 S 0.51646(7) 0.69098(7) 0.62149(4) 0.01559(17) Uani 1 1 d . . . . .
S003 S 0.39525(8) 0.48370(7) 0.75874(4) 0.01941(18) Uani 1 1 d . . . . .
F004 F 0.15571(19) 0.58055(16) 0.51170(10) 0.0250(5) Uani 1 1 d . . . . .
F005 F 0.2184(2) 0.46225(18) 0.45330(9) 0.0281(5) Uani 1 1 d . . . . .
O006 O 0.2658(2) 0.49287(19) 0.60400(10) 0.0168(5) Uani 1 1 d . . . . .
F007 F 0.0938(2) 0.42414(18) 0.52197(11) 0.0327(6) Uani 1 1 d . . . . .
N008 N 0.5158(2) 0.4236(2) 0.62024(12) 0.0139(6) Uani 1 1 d . . . . .
N009 N 0.2677(3) 0.6762(2) 0.69339(12) 0.0167(6) Uani 1 1 d . . . . .
C00A C 0.6165(3) 0.3976(3) 0.64975(15) 0.0162(7) Uani 1 1 d . . . . .
H00A H 0.628356 0.425564 0.687578 0.019 Uiso 1 1 calc R U . . .
C00B C 0.4984(3) 0.3845(3) 0.56608(14) 0.0145(7) Uani 1 1 d . . . . .
C00C C 0.7021(3) 0.3328(3) 0.62779(16) 0.0186(7) Uani 1 1 d . . . . .
H00C H 0.772149 0.316515 0.649727 0.022 Uiso 1 1 calc R U . . .
C00D C 0.2249(3) 0.6429(3) 0.75161(16) 0.0223(8) Uani 1 1 d . . . . .
H00B H 0.160778 0.590822 0.746388 0.027 Uiso 1 1 calc R U . . .
H00D H 0.188817 0.702744 0.771782 0.027 Uiso 1 1 calc R U . . .
C00E C 0.3926(3) 0.4133(3) 0.53216(14) 0.0153(7) Uani 1 1 d . . . . .
H00E H 0.394179 0.396081 0.491914 0.018 Uiso 1 1 calc R U . . .
C00F C 0.2929(3) 0.4616(3) 0.55144(15) 0.0150(7) Uani 1 1 d . . . . .
C00G C 0.3422(3) 0.7709(3) 0.69809(16) 0.0225(8) Uani 1 1 d . . . . .
H00F H 0.399269 0.763176 0.730951 0.027 Uiso 1 1 calc R U . . .
H00G H 0.289082 0.830079 0.706826 0.027 Uiso 1 1 calc R U . . .
C00H C 0.5828(3) 0.3169(3) 0.54226(16) 0.0193(7) Uani 1 1 d . . . . .
H00H H 0.569710 0.288367 0.504662 0.023 Uiso 1 1 calc R U . . .
C00I C 0.4124(4) 0.7932(3) 0.64267(16) 0.0235(8) Uani 1 1 d . . . . .
H00I H 0.458663 0.857529 0.648164 0.028 Uiso 1 1 calc R U . . .
H00J H 0.354720 0.804675 0.610434 0.028 Uiso 1 1 calc R U . . .
C00J C 0.3231(3) 0.5977(3) 0.79018(16) 0.0221(8) Uani 1 1 d . . . . .
H00K H 0.287638 0.579135 0.828364 0.026 Uiso 1 1 calc R U . . .
H00L H 0.385182 0.650926 0.797171 0.026 Uiso 1 1 calc R U . . .
C00K C 0.6845(3) 0.2917(3) 0.57306(16) 0.0201(7) Uani 1 1 d . . . . .
H00M H 0.742407 0.246178 0.556771 0.024 Uiso 1 1 calc R U . . .
C00L C 0.1627(3) 0.6933(3) 0.65508(17) 0.0271(9) Uani 1 1 d . . . . .
H00N H 0.190460 0.715718 0.616547 0.041 Uiso 1 1 calc R U . . .
H00O H 0.110963 0.746499 0.672065 0.041 Uiso 1 1 calc R U . . .
H00P H 0.117131 0.629188 0.651197 0.041 Uiso 1 1 calc R U . . .
C00M C 0.1904(3) 0.4826(3) 0.50904(17) 0.0216(8) Uani 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 S002 2.4197(9) . ?
In01 S003 2.4288(9) . ?
In01 O006 2.089(2) . ?
In01 N008 2.268(3) . ?
In01 N009 2.340(3) . ?
S002 C00I 1.827(4) . ?
S003 C00J 1.834(4) . ?
F004 C00M 1.332(4) . ?
F005 C00M 1.342(4) . ?
O006 C00F 1.307(4) . ?
F007 C00M 1.349(4) . ?
N008 C00A 1.350(4) . ?
N008 C00B 1.356(4) . ?
N009 C00D 1.482(4) . ?
N009 C00G 1.488(5) . ?
N009 C00L 1.477(4) . ?
C00A H00A 0.9500 . ?
C00A C00C 1.367(5) . ?
C00B C00E 1.458(5) . ?
C00B C00H 1.396(5) . ?
C00C H00C 0.9500 . ?
C00C C00K 1.378(5) . ?
C00D H00B 0.9900 . ?
C00D H00D 0.9900 . ?
C00D C00J 1.522(5) . ?
C00E H00E 0.9500 . ?
C00E C00F 1.348(5) . ?
C00F C00M 1.521(5) . ?
C00G H00F 0.9900 . ?
C00G H00G 0.9900 . ?
C00G C00I 1.519(5) . ?
C00H H00H 0.9500 . ?
C00H C00K 1.373(5) . ?
C00I H00I 0.9900 . ?
C00I H00J 0.9900 . ?
C00J H00K 0.9900 . ?
C00J H00L 0.9900 . ?
C00K H00M 0.9500 . ?
C00L H00N 0.9800 . ?
C00L H00O 0.9800 . ?
C00L H00P 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S002 In01 S003 127.98(3) . . ?
O006 In01 S002 115.36(7) . . ?
O006 In01 S003 115.79(7) . . ?
O006 In01 N008 84.87(10) . . ?
O006 In01 N009 90.28(10) . . ?
N008 In01 S002 95.70(7) . . ?
N008 In01 S003 97.57(7) . . ?
N008 In01 N009 174.98(10) . . ?
N009 In01 S002 85.23(8) . . ?
N009 In01 S003 85.67(7) . . ?
C00I S002 In01 96.85(13) . . ?
C00J S003 In01 95.38(12) . . ?
C00F O006 In01 120.5(2) . . ?
C00A N008 In01 116.9(2) . . ?
C00A N008 C00B 118.9(3) . . ?
C00B N008 In01 123.6(2) . . ?
C00D N009 In01 107.1(2) . . ?
C00D N009 C00G 110.8(3) . . ?
C00G N009 In01 105.1(2) . . ?
C00L N009 In01 113.8(2) . . ?
C00L N009 C00D 109.1(3) . . ?
C00L N009 C00G 110.9(3) . . ?
N008 C00A H00A 118.4 . . ?
N008 C00A C00C 123.1(3) . . ?
C00C C00A H00A 118.4 . . ?
N008 C00B C00E 120.5(3) . . ?
N008 C00B C00H 119.9(3) . . ?
C00H C00B C00E 119.6(3) . . ?
C00A C00C H00C 120.8 . . ?
C00A C00C C00K 118.4(3) . . ?
C00K C00C H00C 120.8 . . ?
N009 C00D H00B 108.8 . . ?
N009 C00D H00D 108.8 . . ?
N009 C00D C00J 114.0(3) . . ?
H00B C00D H00D 107.7 . . ?
C00J C00D H00B 108.8 . . ?
C00J C00D H00D 108.8 . . ?
C00B C00E H00E 116.3 . . ?
C00F C00E C00B 127.4(3) . . ?
C00F C00E H00E 116.3 . . ?
O006 C00F C00E 129.5(3) . . ?
O006 C00F C00M 111.2(3) . . ?
C00E C00F C00M 119.2(3) . . ?
N009 C00G H00F 109.1 . . ?
N009 C00G H00G 109.1 . . ?
N009 C00G C00I 112.5(3) . . ?
H00F C00G H00G 107.8 . . ?
C00I C00G H00F 109.1 . . ?
C00I C00G H00G 109.1 . . ?
C00B C00H H00H 119.9 . . ?
C00K C00H C00B 120.1(3) . . ?
C00K C00H H00H 119.9 . . ?
S002 C00I H00I 108.7 . . ?
S002 C00I H00J 108.7 . . ?
C00G C00I S002 114.1(3) . . ?
C00G C00I H00I 108.7 . . ?
C00G C00I H00J 108.7 . . ?
H00I C00I H00J 107.6 . . ?
S003 C00J H00K 108.9 . . ?
S003 C00J H00L 108.9 . . ?
C00D C00J S003 113.4(3) . . ?
C00D C00J H00K 108.9 . . ?
C00D C00J H00L 108.9 . . ?
H00K C00J H00L 107.7 . . ?
C00C C00K H00M 120.2 . . ?
C00H C00K C00C 119.5(3) . . ?
C00H C00K H00M 120.2 . . ?
N009 C00L H00N 109.5 . . ?
N009 C00L H00O 109.5 . . ?
N009 C00L H00P 109.5 . . ?
H00N C00L H00O 109.5 . . ?
H00N C00L H00P 109.5 . . ?
H00O C00L H00P 109.5 . . ?
F004 C00M F005 107.4(3) . . ?
F004 C00M F007 107.4(3) . . ?
F004 C00M C00F 111.0(3) . . ?
F005 C00M F007 106.4(3) . . ?
F005 C00M C00F 113.6(3) . . ?
F007 C00M C00F 110.7(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
In01 S002 C00I C00G 31.6(3) . . . . ?
In01 S003 C00J C00D 39.7(3) . . . . ?
In01 O006 C00F C00E 35.0(5) . . . . ?
In01 O006 C00F C00M -147.2(2) . . . . ?
In01 N008 C00A C00C -171.7(3) . . . . ?
In01 N008 C00B C00E -7.5(4) . . . . ?
In01 N008 C00B C00H 171.9(2) . . . . ?
In01 N009 C00D C00J 42.2(3) . . . . ?
In01 N009 C00G C00I 50.8(3) . . . . ?
O006 C00F C00M F004 52.0(4) . . . . ?
O006 C00F C00M F005 173.2(3) . . . . ?
O006 C00F C00M F007 -67.2(4) . . . . ?
N008 C00A C00C C00K -0.4(5) . . . . ?
N008 C00B C00E C00F -13.6(5) . . . . ?
N008 C00B C00H C00K -1.3(5) . . . . ?
N009 C00D C00J S003 -60.0(4) . . . . ?
N009 C00G C00I S002 -59.6(4) . . . . ?
C00A N008 C00B C00E -178.1(3) . . . . ?
C00A N008 C00B C00H 1.2(5) . . . . ?
C00A C00C C00K C00H 0.3(5) . . . . ?
C00B N008 C00A C00C -0.4(5) . . . . ?
C00B C00E C00F O006 -0.9(6) . . . . ?
C00B C00E C00F C00M -178.5(3) . . . . ?
C00B C00H C00K C00C 0.6(5) . . . . ?
C00D N009 C00G C00I 166.1(3) . . . . ?
C00E C00B C00H C00K 178.0(3) . . . . ?
C00E C00F C00M F004 -130.0(3) . . . . ?
C00E C00F C00M F005 -8.7(5) . . . . ?
C00E C00F C00M F007 110.9(4) . . . . ?
C00G N009 C00D C00J -71.9(4) . . . . ?
C00H C00B C00E C00F 167.1(4) . . . . ?
C00L N009 C00D C00J 165.7(3) . . . . ?
C00L N009 C00G C00I -72.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
