# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_m5667_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2168334'
loop_
_audit_author_name
_audit_author_address
NUC
;North University of China
China
;
_audit_update_record             
;
2022-04-23 deposited with the CCDC.	2022-09-14 downloaded from the CCDC.
;
_audit_creation_date             2022-04-19
_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            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C112 H48 In4 N4 O48 Tm4)'
_chemical_formula_sum            'C28 H12 In N O12 Tm'
_chemical_formula_weight         838.14
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -8.0393 4.1821 '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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   15.180(3)
_cell_length_b                   16.448(2)
_cell_length_c                   18.920(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.03(4)
_cell_angle_gamma                90
_cell_volume                     4637(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      69.183
_cell_measurement_theta_min      4.011
_shelx_estimated_absorpt_T_max   0.387
_shelx_estimated_absorpt_T_min   0.182
_exptl_absorpt_coefficient_mu    7.819
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1396 before and 0.0936 after correction. The Ratio of minimum to maximum transmission is 0.6135. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18506
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.003
_diffrn_reflns_theta_min         4.003
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Helios multilayer optic'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_source_source            'Incoatc Ius 3.0 '
_diffrn_source_type              Microfocus
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4180
_reflns_number_total             4384
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 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 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.830
_refine_diff_density_min         -1.131
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4384
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0722
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1133P)²+35.3337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2020
_refine_ls_wR_factor_ref         0.2039
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Tm1(0.5) In1(0.5) N1(0.5) O1W(0.5) O2W(0.5) C10(0.5) C12(0.5)
 C2(0.5) H2(0.5) C3(0.5) H3(0.5) C9(0.5) C17(0.5) H17(0.5) C18(0.5) H18(0.5)
 C15(0.5)
 Fixed U12: Tm1(0) In1(0) N1(0) O1W(0) O2W(0) C10(0) C12(0) C9(0) C15(0)
 Fixed U23: Tm1(0) In1(0) N1(0) O1W(0) O2W(0) C10(0) C12(0) C9(0) C15(0)
 Fixed Uiso: H6(0.087) H11(0.092) H2(0.119) H3(0.102) H17(0.132) H18(0.132)
 H13(0.107) H16(0.117)
 Fixed X: H6(0.737901) H11(0.794464) H2(0.910271) H3(0.959485) H17(0.845591)
 H18(0.764562) H13(0.610685) H16(0.660656)
 Fixed Y: Tm1(0) In1(0) N1(0.5) O1W(0) O2W(0) H6(0.253944) C10(0.5)
 H11(0.379093) C12(0.5) H2(0.603281) H3(0.611098) C9(0.5) H17(0.390821)
 H18(0.398692) H13(0.189702) C15(0.5) H16(0.305717)
 Fixed Z: H6(0.086682) H11(0.369159) H2(0.465296) H3(0.589844) H17(0.610292)
 H18(0.489043) H13(0.244556) H16(0.305641)
;
_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
Tm1 Tm 0.48902(4) 0.000000 0.16292(3) 0.0505(2) Uani 1 2 d S T P . .
In1 In 0.69948(5) 0.000000 0.01201(4) 0.0641(3) Uani 1 2 d S T P . .
N1 N 0.7334(7) 0.500000 0.2345(5) 0.063(2) Uani 1 2 d S T P . .
O1 O 0.6890(6) 0.1066(5) 0.0771(5) 0.109(3) Uani 1 1 d . U . . .
C1 C 0.7472(6) 0.3368(5) 0.1655(4) 0.068(2) Uani 1 1 d . . . . .
O2 O 0.5786(7) 0.0938(6) 0.1351(6) 0.131(3) Uani 1 1 d . U . . .
O1W O 0.5622(6) 0.000000 -0.0400(5) 0.080(2) Uani 1 2 d S T P . .
O2W O 0.8419(10) 0.000000 0.0605(15) 0.212(10) Uani 1 2 d S T P . .
O4 O 0.8783(5) 0.4135(4) 0.1639(4) 0.0895(19) Uani 1 1 d . . . . .
O3 O 0.7677(6) 0.4128(5) 0.0648(4) 0.105(2) Uani 1 1 d . U . . .
C4 C 0.7235(7) 0.3538(5) 0.2319(4) 0.073(2) Uani 1 1 d . . . . .
C5 C 0.7507(6) 0.4309(5) 0.2718(4) 0.0655(19) Uani 1 1 d . . . . .
C6 C 0.7208(6) 0.2649(5) 0.1304(5) 0.073(2) Uani 1 1 d . . . . .
H6 H 0.737901 0.253944 0.086682 0.087 Uiso 1 1 calc R . . . .
C7 C 0.8003(7) 0.3930(5) 0.1289(5) 0.078(3) Uani 1 1 d . . . . .
C8 C 0.6695(7) 0.2088(6) 0.1588(5) 0.083(3) Uani 1 1 d . . . . .
C10 C 0.9467(9) 0.500000 0.6918(7) 0.068(3) Uani 1 2 d S T P . .
C11 C 0.7842(7) 0.4289(5) 0.3458(5) 0.076(2) Uani 1 1 d . . . . .
H11 H 0.794464 0.379093 0.369159 0.092 Uiso 1 1 calc R . . . .
C12 C 0.8398(11) 0.500000 0.4626(7) 0.077(4) Uani 1 2 d DS T P . .
C2 C 0.8944(18) 0.5624(11) 0.4944(9) 0.099(7) Uani 0.5 1 d D . . A 1
H2 H 0.910271 0.603281 0.465296 0.119 Uiso 0.5 1 calc R . . A 1
C3 C 0.9269(16) 0.5664(8) 0.5691(8) 0.085(6) Uani 0.5 1 d D . . A 1
H3 H 0.959485 0.611098 0.589844 0.102 Uiso 0.5 1 calc R . . A 1
C9 C 0.9085(9) 0.500000 0.6118(6) 0.073(3) Uani 1 2 d DS T P . .
C17 C 0.8534(18) 0.4351(9) 0.5816(12) 0.110(8) Uani 0.5 1 d D U . A 2
H17 H 0.845591 0.390821 0.610292 0.132 Uiso 0.5 1 calc R . . A 2
C18 C 0.809(2) 0.4358(10) 0.5076(11) 0.110(7) Uani 0.5 1 d D U . A 2
H18 H 0.764562 0.398692 0.489043 0.132 Uiso 0.5 1 calc R . . A 2
C13 C 0.6461(8) 0.2261(6) 0.2247(6) 0.089(3) Uani 1 1 d . U . . .
H13 H 0.610685 0.189702 0.244556 0.107 Uiso 1 1 calc R . . . .
C14 C 0.6431(8) 0.1312(6) 0.1204(6) 0.092(3) Uani 1 1 d . . . . .
C15 C 0.8022(11) 0.500000 0.3849(7) 0.078(3) Uani 1 2 d S T P A .
O5 O 0.9751(9) 0.5586(6) 0.7213(5) 0.144(4) Uani 1 1 d . U . . .
C16 C 0.6747(9) 0.2965(7) 0.2606(6) 0.097(4) Uani 1 1 d . . . . .
H16 H 0.660656 0.305717 0.305641 0.117 Uiso 1 1 calc R . . . .


_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
Tm1 O2 2.187(8) 6 ?
Tm1 O2 2.187(8) . ?
Tm1 O1W 2.307(9) 5_655 ?
Tm1 O4 2.204(6) 8_455 ?
Tm1 O4 2.204(6) 3_445 ?
Tm1 C10 2.736(13) 7_656 ?
Tm1 O5 2.360(10) 7_656 ?
Tm1 O5 2.360(10) 4_646 ?
In1 O1 2.166(8) . ?
In1 O1 2.166(8) 6 ?
In1 O1W 2.127(9) . ?
In1 O2W 2.181(16) . ?
In1 O3 2.167(7) 4_645 ?
In1 O3 2.167(7) 7_655 ?
N1 C5 1.338(10) 6_565 ?
N1 C5 1.338(10) . ?
O1 C14 1.242(12) . ?
C1 C4 1.400(12) . ?
C1 C6 1.378(11) . ?
C1 C7 1.483(11) . ?
O2 C14 1.231(12) . ?
O4 C7 1.287(13) . ?
O3 C7 1.261(13) . ?
C4 C5 1.493(11) . ?
C4 C16 1.373(12) . ?
C5 C11 1.395(12) . ?
C6 C8 1.381(11) . ?
C8 C13 1.390(13) . ?
C8 C14 1.485(13) . ?
C10 C9 1.513(18) . ?
C10 O5 1.155(12) 6_565 ?
C10 O5 1.155(12) . ?
C11 C15 1.382(11) . ?
C12 C2 1.383(15) . ?
C12 C2 1.383(15) 6_565 ?
C12 C18 1.48(2) . ?
C12 C18 1.48(2) 6_565 ?
C12 C15 1.472(18) . ?
C2 C3 1.407(16) . ?
C3 C9 1.417(11) . ?
C9 C17 1.408(15) . ?
C9 C17 1.408(15) 6_565 ?
C17 C18 1.432(18) . ?
C13 C16 1.370(14) . ?

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
O2 Tm1 O2 89.8(6) 6 . ?
O2 Tm1 O1W 82.1(3) 6 5_655 ?
O2 Tm1 O1W 82.1(3) . 5_655 ?
O2 Tm1 O4 165.4(4) 6 8_455 ?
O2 Tm1 O4 93.3(4) 6 3_445 ?
O2 Tm1 O4 165.4(4) . 3_445 ?
O2 Tm1 O4 93.3(4) . 8_455 ?
O2 Tm1 C10 97.1(4) 6 7_656 ?
O2 Tm1 C10 97.1(4) . 7_656 ?
O2 Tm1 O5 83.8(4) 6 7_656 ?
O2 Tm1 O5 117.9(4) . 7_656 ?
O2 Tm1 O5 83.8(4) . 4_646 ?
O2 Tm1 O5 117.9(4) 6 4_646 ?
O1W Tm1 C10 178.9(3) 5_655 7_656 ?
O1W Tm1 O5 155.4(3) 5_655 7_656 ?
O1W Tm1 O5 155.4(3) 5_655 4_646 ?
O4 Tm1 O1W 84.1(3) 3_445 5_655 ?
O4 Tm1 O1W 84.1(3) 8_455 5_655 ?
O4 Tm1 O4 80.4(4) 3_445 8_455 ?
O4 Tm1 C10 96.7(3) 8_455 7_656 ?
O4 Tm1 C10 96.7(3) 3_445 7_656 ?
O4 Tm1 O5 76.7(4) 8_455 4_646 ?
O4 Tm1 O5 107.2(4) 8_455 7_656 ?
O4 Tm1 O5 107.2(4) 3_445 4_646 ?
O4 Tm1 O5 76.7(4) 3_445 7_656 ?
O5 Tm1 C10 24.8(3) 4_646 7_656 ?
O5 Tm1 C10 24.8(3) 7_656 7_656 ?
O5 Tm1 O5 48.2(5) 4_646 7_656 ?
O1 In1 O1 108.1(5) . 6 ?
O1 In1 O2W 86.3(5) 6 . ?
O1 In1 O2W 86.3(5) . . ?
O1 In1 O3 84.1(3) . 7_655 ?
O1 In1 O3 84.1(3) 6 4_645 ?
O1 In1 O3 165.6(3) . 4_645 ?
O1 In1 O3 165.6(3) 6 7_655 ?
O1W In1 O1 95.2(3) . 6 ?
O1W In1 O1 95.2(3) . . ?
O1W In1 O2W 177.4(8) . . ?
O1W In1 O3 91.2(3) . 4_645 ?
O1W In1 O3 91.2(3) . 7_655 ?
O3 In1 O2W 86.9(6) 4_645 . ?
O3 In1 O2W 86.9(6) 7_655 . ?
O3 In1 O3 82.9(5) 4_645 7_655 ?
C5 N1 C5 116.4(10) 6_565 . ?
C14 O1 In1 138.6(6) . . ?
C4 C1 C7 123.4(7) . . ?
C6 C1 C4 120.2(7) . . ?
C6 C1 C7 116.4(7) . . ?
C14 O2 Tm1 164.6(11) . . ?
In1 O1W Tm1 125.3(4) . 5_655 ?
C7 O4 Tm1 142.4(7) . 3 ?
C7 O3 In1 135.8(6) . 7_655 ?
C1 C4 C5 122.0(7) . . ?
C16 C4 C1 118.0(8) . . ?
C16 C4 C5 120.1(8) . . ?
N1 C5 C4 116.6(7) . . ?
N1 C5 C11 123.1(7) . . ?
C11 C5 C4 120.0(7) . . ?
C1 C6 C8 121.3(8) . . ?
O4 C7 C1 116.9(9) . . ?
O3 C7 C1 117.5(9) . . ?
O3 C7 O4 125.5(8) . . ?
C6 C8 C13 118.2(8) . . ?
C6 C8 C14 120.2(8) . . ?
C13 C8 C14 121.5(8) . . ?
C9 C10 Tm1 178.4(9) . 7_656 ?
O5 C10 Tm1 59.1(8) . 7_656 ?
O5 C10 Tm1 59.1(8) 6_565 7_656 ?
O5 C10 C9 121.3(8) 6_565 . ?
O5 C10 C9 121.3(8) . . ?
O5 C10 O5 113.1(15) . 6_565 ?
C15 C11 C5 120.9(8) . . ?
C2 C12 C2 96(2) . 6_565 ?
C2 C12 C18 56.6(15) . 6_565 ?
C2 C12 C18 120.3(14) 6_565 6_565 ?
C2 C12 C15 121.3(10) 6_565 . ?
C2 C12 C15 121.3(10) . . ?
C18 C12 C18 90.6(19) 6_565 . ?
C15 C12 C18 118.0(11) . 6_565 ?
C15 C12 C18 118.0(11) . . ?
C12 C2 C3 122.5(16) . . ?
C2 C3 C9 117.8(14) . . ?
C3 C9 C10 119.3(10) . . ?
C3 C9 C10 119.3(10) 6_565 . ?
C3 C9 C3 100.8(15) 6_565 . ?
C17 C9 C10 119.4(11) . . ?
C17 C9 C10 119.4(11) 6_565 . ?
C9 C17 C18 121.4(17) . . ?
C17 C18 C12 115.3(18) . . ?
C16 C13 C8 120.4(8) . . ?
O1 C14 C8 118.0(8) . . ?
O2 C14 O1 123.9(9) . . ?
O2 C14 C8 118.1(9) . . ?
C11 C15 C11 115.5(12) . 6_565 ?
C11 C15 C12 122.2(6) 6_565 . ?
C11 C15 C12 122.2(6) . . ?
C10 O5 Tm1 96.1(9) . 7_656 ?
C13 C16 C4 121.9(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 -0.334 -0.392 -0.863 2441.8 591.1 ?

_olex2_submission_special_instructions 'No special instructions were received'
