# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_HMOF-1
_database_code_depnum_ccdc_archive 'CCDC 1867202'
_audit_update_record             
;
2018-09-12 deposited with the CCDC.
2018-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H30 In6 N6 O52 Tb3'
_chemical_formula_weight         2724.49

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'
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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           162
_space_group_name_H-M_alt        'P -3 1 m'
_space_group_name_Hall           '-P 3 2'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z'
'x, x-y, -z'
'-x+y, y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z'
'-x, -x+y, z'
'x-y, -y, z'

_cell_length_a                   21.0227(12)
_cell_length_b                   21.0227(12)
_cell_length_c                   16.8234(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6439.0(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5856
_cell_measurement_theta_min      2.2375
_cell_measurement_theta_max      25.5275

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             2566
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.746
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40660
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.118
_diffrn_reflns_theta_max         28.290
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5582
_reflns_number_gt                4024
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.2800P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5582
_refine_ls_number_parameters     190
_refine_ls_number_restraints     199
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.1020
_refine_ls_wR_factor_ref         0.3744
_refine_ls_wR_factor_gt          0.3318
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Tb1 Tb 0.22128(4) 0.61064(2) 0.0000 0.0235(3) Uani 1 2 d S TU P . .
O8 O -0.0819(9) 0.2870(9) 0.5873(9) 0.084(4) Uani 1 1 d . U . . .
In2 In 0.0000 0.33793(7) 0.50015(8) 0.0384(4) Uani 1 2 d S TU P . .
In3 In 0.0000 0.49999(7) 0.38165(8) 0.0384(4) Uani 1 2 d DS TU P . .
O1 O 0.1020(6) 0.5510(3) 0.0000 0.039(3) Uani 1 2 d S TU P . .
O1A O 0.3333 0.6667 0.0000 0.013(3) Uani 1 6 d S TU P . .
N1 N 0.2826(18) 0.3487(19) 0.304(2) 0.167(13) Uani 1 1 d . U . . .
H1 H 0.2689 0.3257 0.3482 0.200 Uiso 1 1 calc R U . . .
O2 O 0.2142(4) 0.5351(4) 0.0915(5) 0.0284(17) Uani 1 1 d . U . . .
O4 O 0.2145(4) 0.5360(4) -0.0911(5) 0.0268(16) Uani 1 1 d . U . . .
O10 O 0.0829(8) 0.3670(8) 0.4122(8) 0.071(3) Uani 1 1 d . U . . .
O12 O 0.0000 0.2402(10) 0.4996(12) 0.076(5) Uani 1 2 d S TU P . .
O6 O -0.0695(17) 0.5421(19) 0.3459(19) 0.190(12) Uani 1 1 d D U . . .
C9 C 0.326(2) 0.326(2) 0.253(3) 0.109(8) Uani 1 2 d S TU P . .
O29 O 0.0000 0.4358(8) 0.4992(10) 0.059(4) Uani 1 2 d S TU P . .
O53 O 0.0769(13) 0.4553(13) 0.3431(14) 0.132(7) Uani 1 1 d . U . . .
C5 C 0.2830(9) 0.4558(10) 0.2282(10) 0.056(3) Uani 1 1 d . U . . .
H5 H 0.3322 0.4799 0.2134 0.067 Uiso 1 1 calc R U . . .
C8 C 0.2592(5) 0.5181(5) 0.1190(6) 0.0192(19) Uani 1 1 d . U . . .
C4 C 0.2578(10) 0.4049(11) 0.2915(11) 0.062(4) Uani 1 1 d . U . . .
H4 H 0.2861 0.4387 0.3345 0.075 Uiso 1 1 calc R U . . .
C6 C 0.2350(6) 0.4687(6) 0.1899(6) 0.026(2) Uani 1 1 d . U . . .
C3 C 0.1909(8) 0.3807(8) 0.3207(9) 0.043(3) Uani 1 1 d . U . . .
H3 H 0.1764 0.3502 0.3650 0.052 Uiso 1 1 calc R U . . .
O9 O 0.341(2) 0.341(2) 0.188(3) 0.174(13) Uani 1 2 d S TU P . .
C7 C 0.1651(10) 0.4450(10) 0.2216(10) 0.058(3) Uani 1 1 d . U . . .
H7 H 0.1345 0.4599 0.1986 0.070 Uiso 1 1 calc R U . . .
C2 C 0.1417(10) 0.3992(10) 0.2875(11) 0.059(4) Uani 1 1 d . U . . .
C1 C 0.1021(13) 0.4150(13) 0.3528(14) 0.076(5) Uani 1 1 d . U . . .
O20 O 0.0000 0.493(2) 0.242(3) 0.177(13) Uani 1 2 d S TU 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
Tb1 O1A 2.0400(7) . ?
Tb1 O4 2.147(7) . ?
Tb1 O4 2.147(7) 5_565 ?
Tb1 O2 2.162(7) . ?
Tb1 O2 2.163(7) 5_565 ?
Tb1 O1 2.171(12) . ?
Tb1 Tb1 3.5334(13) 2_665 ?
Tb1 Tb1 3.5334(13) 3_565 ?
O8 In2 2.101(14) . ?
In2 O12 2.05(2) . ?
In2 O29 2.057(18) . ?
In2 O8 2.101(14) 11 ?
In2 O10 2.130(13) 11 ?
In2 O10 2.130(13) . ?
In3 O6 2.139(18) 11 ?
In3 O6 2.139(18) . ?
In3 O53 2.33(2) 11 ?
In3 O53 2.33(2) . ?
In3 O20 2.36(5) . ?
In3 O29 2.395(17) . ?
In3 O29 2.417(17) 7_566 ?
O1A Tb1 2.0400(7) 3_565 ?
O1A Tb1 2.0400(7) 2_665 ?
N1 C9 1.49(4) . ?
N1 C4 1.52(4) . ?
N1 H1 0.8600 . ?
O2 C8 1.255(13) . ?
O4 C8 1.258(12) 6 ?
O10 C1 1.33(2) . ?
C9 O9 1.14(5) . ?
C9 N1 1.49(4) 10 ?
O29 In3 2.417(17) 7_566 ?
O53 C1 1.21(3) . ?
C5 C6 1.334(19) . ?
C5 C4 1.41(2) . ?
C5 H5 0.9300 . ?
C8 O4 1.258(12) 6 ?
C8 C6 1.494(13) . ?
C4 C3 1.33(2) . ?
C4 H4 0.9800 . ?
C6 C7 1.40(2) . ?
C3 C2 1.39(2) . ?
C3 H3 0.9300 . ?
C7 C2 1.39(2) . ?
C7 H7 0.9300 . ?
C2 C1 1.51(3) . ?

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
O1A Tb1 O4 93.3(2) . . ?
O1A Tb1 O4 93.3(2) . 5_565 ?
O4 Tb1 O4 173.4(4) . 5_565 ?
O1A Tb1 O2 93.4(2) . . ?
O4 Tb1 O2 90.9(3) . . ?
O4 Tb1 O2 88.7(3) 5_565 . ?
O1A Tb1 O2 93.4(2) . 5_565 ?
O4 Tb1 O2 88.7(3) . 5_565 ?
O4 Tb1 O2 90.9(3) 5_565 5_565 ?
O2 Tb1 O2 173.2(4) . 5_565 ?
O1A Tb1 O1 180.0(4) . . ?
O4 Tb1 O1 86.7(2) . . ?
O4 Tb1 O1 86.7(2) 5_565 . ?
O2 Tb1 O1 86.6(2) . . ?
O2 Tb1 O1 86.6(2) 5_565 . ?
O1A Tb1 Tb1 30.0 . 2_665 ?
O4 Tb1 Tb1 72.6(2) . 2_665 ?
O4 Tb1 Tb1 113.5(2) 5_565 2_665 ?
O2 Tb1 Tb1 72.6(2) . 2_665 ?
O2 Tb1 Tb1 113.7(2) 5_565 2_665 ?
O1 Tb1 Tb1 150.0 . 2_665 ?
O1A Tb1 Tb1 30.0 . 3_565 ?
O4 Tb1 Tb1 113.5(2) . 3_565 ?
O4 Tb1 Tb1 72.6(2) 5_565 3_565 ?
O2 Tb1 Tb1 113.7(2) . 3_565 ?
O2 Tb1 Tb1 72.6(2) 5_565 3_565 ?
O1 Tb1 Tb1 150.000(1) . 3_565 ?
Tb1 Tb1 Tb1 60.0 2_665 3_565 ?
O12 In2 O29 179.3(8) . . ?
O12 In2 O8 84.5(6) . . ?
O29 In2 O8 96.0(6) . . ?
O12 In2 O8 84.5(6) . 11 ?
O29 In2 O8 96.0(6) . 11 ?
O8 In2 O8 90.4(9) . 11 ?
O12 In2 O10 82.8(6) . 11 ?
O29 In2 O10 96.7(5) . 11 ?
O8 In2 O10 88.2(6) . 11 ?
O8 In2 O10 167.3(6) 11 11 ?
O12 In2 O10 82.8(6) . . ?
O29 In2 O10 96.7(5) . . ?
O8 In2 O10 167.3(6) . . ?
O8 In2 O10 88.2(6) 11 . ?
O10 In2 O10 90.3(8) 11 . ?
O6 In3 O6 72.6(19) 11 . ?
O6 In3 O53 147.5(11) 11 11 ?
O6 In3 O53 97.6(12) . 11 ?
O6 In3 O53 97.6(12) 11 . ?
O6 In3 O53 147.5(11) . . ?
O53 In3 O53 73.8(12) 11 . ?
O6 In3 O20 76.7(12) 11 . ?
O6 In3 O20 76.7(12) . . ?
O53 In3 O20 70.9(10) 11 . ?
O53 In3 O20 70.9(10) . . ?
O6 In3 O29 131.2(9) 11 . ?
O6 In3 O29 131.2(10) . . ?
O53 In3 O29 78.9(7) 11 . ?
O53 In3 O29 78.9(7) . . ?
O20 In3 O29 141.9(11) . . ?
O6 In3 O29 79.1(9) 11 7_566 ?
O6 In3 O29 79.1(9) . 7_566 ?
O53 In3 O29 130.5(6) 11 7_566 ?
O53 In3 O29 130.5(6) . 7_566 ?
O20 In3 O29 149.8(11) . 7_566 ?
O29 In3 O29 68.3(7) . 7_566 ?
Tb1 O1A Tb1 120.0 3_565 2_665 ?
Tb1 O1A Tb1 120.0 3_565 . ?
Tb1 O1A Tb1 120.0 2_665 . ?
C9 N1 C4 132(3) . . ?
C9 N1 H1 113.9 . . ?
C4 N1 H1 113.9 . . ?
C8 O2 Tb1 133.4(7) . . ?
C8 O4 Tb1 134.1(7) 6 . ?
C1 O10 In2 129.3(14) . . ?
O9 C9 N1 126(2) . 10 ?
O9 C9 N1 126(2) . . ?
N1 C9 N1 107(5) 10 . ?
In2 O29 In3 124.8(8) . . ?
In2 O29 In3 123.5(8) . 7_566 ?
In3 O29 In3 111.7(7) . 7_566 ?
C1 O53 In3 151(2) . . ?
C6 C5 C4 118.9(15) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
O2 C8 O4 126.7(9) . 6 ?
O2 C8 C6 116.7(9) . . ?
O4 C8 C6 116.6(9) 6 . ?
C3 C4 C5 119.6(16) . . ?
C3 C4 N1 111.1(19) . . ?
C5 C4 N1 123(2) . . ?
C3 C4 H4 98.4 . . ?
C5 C4 H4 98.4 . . ?
N1 C4 H4 98.4 . . ?
C5 C6 C7 120.6(12) . . ?
C5 C6 C8 119.8(11) . . ?
C7 C6 C8 119.0(11) . . ?
C4 C3 C2 122.5(14) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C2 C7 C6 119.8(15) . . ?
C2 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C2 C3 117.3(16) . . ?
C7 C2 C1 118.2(17) . . ?
C3 C2 C1 109.7(16) . . ?
O53 C1 O10 124(2) . . ?
O53 C1 C2 122(2) . . ?
O10 C1 C2 111.7(18) . . ?

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
C4 N1 C9 O9 -11(8) . . . . ?
C4 N1 C9 N1 166(2) . . . 10 ?
Tb1 O2 C8 O4 -10.0(18) . . . 6 ?
Tb1 O2 C8 C6 173.0(7) . . . . ?
C6 C5 C4 C3 -12(3) . . . . ?
C6 C5 C4 N1 138(2) . . . . ?
C9 N1 C4 C3 142(4) . . . . ?
C9 N1 C4 C5 -9(5) . . . . ?
C4 C5 C6 C7 14(3) . . . . ?
C4 C5 C6 C8 -175.5(16) . . . . ?
O2 C8 C6 C5 -171.6(14) . . . . ?
O4 C8 C6 C5 11.1(18) 6 . . . ?
O2 C8 C6 C7 -0.5(17) . . . . ?
O4 C8 C6 C7 -177.8(13) 6 . . . ?
C5 C4 C3 C2 5(3) . . . . ?
N1 C4 C3 C2 -148(2) . . . . ?
C5 C6 C7 C2 -9(3) . . . . ?
C8 C6 C7 C2 -179.9(16) . . . . ?
C6 C7 C2 C3 2(3) . . . . ?
C6 C7 C2 C1 136.9(19) . . . . ?
C4 C3 C2 C7 0(3) . . . . ?
C4 C3 C2 C1 -139(2) . . . . ?
In3 O53 C1 O10 1(6) . . . . ?
In3 O53 C1 C2 163(3) . . . . ?
In2 O10 C1 O53 6(4) . . . . ?
In2 O10 C1 C2 -158.4(13) . . . . ?
C7 C2 C1 O53 16(4) . . . . ?
C3 C2 C1 O53 154(2) . . . . ?
C7 C2 C1 O10 -179.9(18) . . . . ?
C3 C2 C1 O10 -42(2) . . . . ?

_refine_diff_density_max         5.801
_refine_diff_density_min         -5.420
_refine_diff_density_rms         0.423

_shelxl_version_number           2013-2



