# 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_160107ErPtSAc_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1814841'
_audit_update_record             
;
2018-01-05 deposited with the CCDC.
2018-09-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H40 Er2 O14 Pt3 S12'
_chemical_formula_weight         1857.07

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'
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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'
'-x, -y, -z'

_cell_length_a                   8.3364(6)
_cell_length_b                   11.5936(8)
_cell_length_c                   12.7184(9)
_cell_angle_alpha                82.957(2)
_cell_angle_beta                 74.002(2)
_cell_angle_gamma                75.934(2)
_cell_volume                     1144.14(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    93
_cell_measurement_reflns_used    9412
_cell_measurement_theta_min      2.341
_cell_measurement_theta_max      34.71

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    2.695
_exptl_crystal_F_000             858
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    13.367
_shelx_estimated_absorpt_T_min   0.663
_shelx_estimated_absorpt_T_max   0.663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_T_max  0.663
_exptl_absorpt_process_details   
;
SADABS; Sheldrick, G. M. (1996)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker PHOTON 100 CMOS'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5
_diffrn_reflns_number            19381
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.669
_diffrn_reflns_theta_max         34.911
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9141
_reflns_number_gt                7400
_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.
 
 _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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0128P)²+1.2072P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   dimap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00095(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9141
_refine_ls_number_parameters     261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0629
_refine_ls_wR_factor_gt          0.0583
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_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
C1 C 0.4853(5) 0.6018(4) 0.1488(3) 0.0120(8) Uani 1 1 d . . . . .
C2 C 0.4086(6) 0.4966(4) 0.1529(4) 0.0162(9) Uani 1 1 d . . . . .
H2A H 0.4838 0.4414 0.0981 0.024 Uiso 1 1 calc R U . . .
H2B H 0.2963 0.5236 0.1371 0.024 Uiso 1 1 calc R U . . .
H2C H 0.3956 0.4560 0.2260 0.024 Uiso 1 1 calc R U . . .
C3 C 0.9389(5) 0.6878(4) 0.0055(3) 0.0112(8) Uani 1 1 d . . . . .
C4 C 1.1049(5) 0.6235(4) -0.0677(4) 0.0146(9) Uani 1 1 d . . . . .
H4A H 1.1904 0.6723 -0.0819 0.022 Uiso 1 1 calc R U . . .
H4B H 1.0853 0.6098 -0.1372 0.022 Uiso 1 1 calc R U . . .
H4C H 1.1464 0.5469 -0.0313 0.022 Uiso 1 1 calc R U . . .
C5 C 0.3374(5) 0.8767(4) 0.3234(4) 0.0130(8) Uani 1 1 d . . . . .
C6 C 0.1833(6) 0.9119(4) 0.4179(4) 0.0173(9) Uani 1 1 d . . . . .
H6A H 0.0968 0.8678 0.4180 0.026 Uiso 1 1 calc R U . . .
H6B H 0.1356 0.9976 0.4101 0.026 Uiso 1 1 calc R U . . .
H6C H 0.2174 0.8932 0.4870 0.026 Uiso 1 1 calc R U . . .
C7 C 0.7829(5) 0.9794(4) 0.1906(3) 0.0091(7) Uani 1 1 d . . . . .
C8 C 0.8760(6) 1.0663(4) 0.2111(4) 0.0174(9) Uani 1 1 d . . . . .
H8A H 0.7971 1.1238 0.2625 0.026 Uiso 1 1 calc R U . . .
H8B H 0.9214 1.1086 0.1418 0.026 Uiso 1 1 calc R U . . .
H8C H 0.9706 1.0235 0.2423 0.026 Uiso 1 1 calc R U . . .
C9 C 0.9005(5) 0.4400(4) 0.3828(3) 0.0105(8) Uani 1 1 d . . . . .
C10 C 1.0709(5) 0.3559(4) 0.3557(4) 0.0163(9) Uani 1 1 d . . . . .
H10A H 1.0648 0.2912 0.3150 0.024 Uiso 1 1 calc R U . . .
H10B H 1.1030 0.3226 0.4235 0.024 Uiso 1 1 calc R U . . .
H10C H 1.1567 0.3985 0.3107 0.024 Uiso 1 1 calc R U . . .
C11 C 0.5871(5) 0.7448(4) 0.5392(3) 0.0101(8) Uani 1 1 d . . . . .
C12 C 0.5758(6) 0.8571(4) 0.5925(4) 0.0185(9) Uani 1 1 d . . . . .
H12A H 0.6798 0.8873 0.5598 0.028 Uiso 1 1 calc R U . . .
H12B H 0.5641 0.8395 0.6712 0.028 Uiso 1 1 calc R U . . .
H12C H 0.4761 0.9174 0.5809 0.028 Uiso 1 1 calc R U . . .
Er1 Er 0.72990(2) 0.70575(2) 0.26818(2) 0.00762(4) Uani 1 1 d . . . . .
O1 O 0.6074(4) 0.5916(3) 0.1906(2) 0.0127(6) Uani 1 1 d . . . . .
O2 O 0.9312(4) 0.6898(3) 0.1047(2) 0.0124(6) Uani 1 1 d . . . . .
O3 O 0.4436(4) 0.7826(3) 0.3341(2) 0.0122(6) Uani 1 1 d . . . . .
O4 O 0.7429(4) 0.9016(3) 0.2634(2) 0.0128(6) Uani 1 1 d . . . . .
O5 O 1.0109(4) 0.7081(3) 0.2918(3) 0.0162(7) Uani 1 1 d . . . . .
H2W H 1.0833 0.7019 0.2308 0.024 Uiso 1 1 calc R U . . .
O6 O 0.8516(4) 0.5106(3) 0.3104(2) 0.0123(6) Uani 1 1 d . . . . .
O7 O 0.6937(4) 0.7239(3) 0.4492(2) 0.0125(6) Uani 1 1 d . . . . .
Pt1 Pt 0.56830(2) 0.86110(2) 0.07751(2) 0.00824(4) Uani 1 1 d . . . . .
Pt2 Pt 0.5000 0.5000 0.5000 0.00842(5) Uani 1 2 d S . P . .
S1 S 0.39371(13) 0.73061(10) 0.08542(9) 0.0112(2) Uani 1 1 d . . . . .
S2 S 0.77948(13) 0.75222(10) -0.05606(8) 0.0116(2) Uani 1 1 d . . . . .
S3 S 0.35100(13) 0.96968(10) 0.20794(9) 0.0118(2) Uani 1 1 d . . . . .
S4 S 0.73902(14) 0.99551(10) 0.06481(9) 0.0129(2) Uani 1 1 d . . . . .
S5 S 0.77701(13) 0.42664(10) 0.51489(9) 0.0123(2) Uani 1 1 d . . . . .
S6 S 0.45419(13) 0.65590(10) 0.60941(9) 0.0122(2) Uani 1 1 d . . . . .
H1W H 1.050(8) 0.688(6) 0.343(6) 0.05(2) 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
C1 O1 1.248(5) . ?
C1 C2 1.498(6) . ?
C1 S1 1.719(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 O2 1.248(5) . ?
C3 C4 1.516(6) . ?
C3 S2 1.698(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 O3 1.247(5) . ?
C5 C6 1.508(6) . ?
C5 S3 1.706(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 O4 1.247(5) . ?
C7 C8 1.497(6) . ?
C7 S4 1.716(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 O6 1.243(5) . ?
C9 C10 1.492(6) . ?
C9 S5 1.722(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 O7 1.249(5) . ?
C11 C12 1.511(6) . ?
C11 S6 1.695(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
Er1 O7 2.268(3) . ?
Er1 O2 2.279(3) . ?
Er1 O3 2.289(3) . ?
Er1 O4 2.292(3) . ?
Er1 O1 2.302(3) . ?
Er1 O6 2.307(3) . ?
Er1 O5 2.449(3) . ?
Er1 Pt1 3.2387(3) . ?
O5 H2W 0.8400 . ?
O5 H1W 0.79(7) . ?
Pt1 S3 2.3162(11) . ?
Pt1 S4 2.3172(11) . ?
Pt1 S1 2.3172(11) . ?
Pt1 S2 2.3186(11) . ?
Pt2 S6 2.3103(11) . ?
Pt2 S6 2.3103(11) 2_666 ?
Pt2 S5 2.3106(11) 2_666 ?
Pt2 S5 2.3106(11) . ?

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 C1 C2 119.5(4) . . ?
O1 C1 S1 124.7(3) . . ?
C2 C1 S1 115.8(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O2 C3 C4 117.8(4) . . ?
O2 C3 S2 125.8(3) . . ?
C4 C3 S2 116.4(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C6 118.6(4) . . ?
O3 C5 S3 124.8(3) . . ?
C6 C5 S3 116.6(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O4 C7 C8 119.5(4) . . ?
O4 C7 S4 124.5(3) . . ?
C8 C7 S4 116.0(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O6 C9 C10 120.0(4) . . ?
O6 C9 S5 123.6(3) . . ?
C10 C9 S5 116.3(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O7 C11 C12 118.3(4) . . ?
O7 C11 S6 125.4(3) . . ?
C12 C11 S6 116.3(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O7 Er1 O2 142.53(11) . . ?
O7 Er1 O3 75.05(11) . . ?
O2 Er1 O3 138.94(11) . . ?
O7 Er1 O4 80.50(11) . . ?
O2 Er1 O4 88.45(11) . . ?
O3 Er1 O4 82.21(11) . . ?
O7 Er1 O1 127.28(11) . . ?
O2 Er1 O1 83.68(11) . . ?
O3 Er1 O1 77.44(11) . . ?
O4 Er1 O1 138.19(11) . . ?
O7 Er1 O6 82.91(11) . . ?
O2 Er1 O6 87.08(11) . . ?
O3 Er1 O6 121.34(11) . . ?
O4 Er1 O6 146.21(11) . . ?
O1 Er1 O6 74.43(11) . . ?
O7 Er1 O5 73.41(11) . . ?
O2 Er1 O5 69.12(11) . . ?
O3 Er1 O5 142.44(11) . . ?
O4 Er1 O5 72.97(11) . . ?
O1 Er1 O5 139.03(11) . . ?
O6 Er1 O5 74.16(11) . . ?
O7 Er1 Pt1 135.16(8) . . ?
O2 Er1 Pt1 70.28(8) . . ?
O3 Er1 Pt1 69.03(7) . . ?
O4 Er1 Pt1 69.04(8) . . ?
O1 Er1 Pt1 69.65(8) . . ?
O6 Er1 Pt1 139.05(8) . . ?
O5 Er1 Pt1 124.01(8) . . ?
C1 O1 Er1 140.1(3) . . ?
C3 O2 Er1 138.7(3) . . ?
C5 O3 Er1 138.3(3) . . ?
C7 O4 Er1 135.9(3) . . ?
Er1 O5 H2W 109.5 . . ?
Er1 O5 H1W 131(5) . . ?
H2W O5 H1W 114.4 . . ?
C9 O6 Er1 144.8(3) . . ?
C11 O7 Er1 145.3(3) . . ?
S3 Pt1 S4 91.20(4) . . ?
S3 Pt1 S1 88.80(4) . . ?
S4 Pt1 S1 178.00(4) . . ?
S3 Pt1 S2 178.17(4) . . ?
S4 Pt1 S2 90.01(4) . . ?
S1 Pt1 S2 89.94(4) . . ?
S3 Pt1 Er1 90.51(3) . . ?
S4 Pt1 Er1 90.03(3) . . ?
S1 Pt1 Er1 91.97(3) . . ?
S2 Pt1 Er1 90.86(3) . . ?
S6 Pt2 S6 180.00(3) . 2_666 ?
S6 Pt2 S5 86.78(4) . 2_666 ?
S6 Pt2 S5 93.22(4) 2_666 2_666 ?
S6 Pt2 S5 93.22(4) . . ?
S6 Pt2 S5 86.78(4) 2_666 . ?
S5 Pt2 S5 180.0 2_666 . ?
C1 S1 Pt1 104.63(15) . . ?
C3 S2 Pt1 104.95(15) . . ?
C5 S3 Pt1 103.87(15) . . ?
C7 S4 Pt1 104.06(14) . . ?
C9 S5 Pt2 104.03(15) . . ?
C11 S6 Pt2 106.11(15) . . ?

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
C2 C1 O1 Er1 -153.2(3) . . . . ?
S1 C1 O1 Er1 26.4(6) . . . . ?
C4 C3 O2 Er1 -153.7(3) . . . . ?
S2 C3 O2 Er1 26.8(6) . . . . ?
C6 C5 O3 Er1 -151.6(3) . . . . ?
S3 C5 O3 Er1 29.3(6) . . . . ?
C8 C7 O4 Er1 -142.9(3) . . . . ?
S4 C7 O4 Er1 37.0(6) . . . . ?
C10 C9 O6 Er1 -133.4(4) . . . . ?
S5 C9 O6 Er1 50.3(6) . . . . ?
C12 C11 O7 Er1 -113.8(5) . . . . ?
S6 C11 O7 Er1 67.4(6) . . . . ?
O1 C1 S1 Pt1 7.2(4) . . . . ?
C2 C1 S1 Pt1 -173.1(3) . . . . ?
O2 C3 S2 Pt1 7.2(4) . . . . ?
C4 C3 S2 Pt1 -172.2(3) . . . . ?
O3 C5 S3 Pt1 11.0(4) . . . . ?
C6 C5 S3 Pt1 -168.1(3) . . . . ?
O4 C7 S4 Pt1 6.9(4) . . . . ?
C8 C7 S4 Pt1 -173.2(3) . . . . ?
O6 C9 S5 Pt2 22.3(4) . . . . ?
C10 C9 S5 Pt2 -154.2(3) . . . . ?
O7 C11 S6 Pt2 -3.6(4) . . . . ?
C12 C11 S6 Pt2 177.6(3) . . . . ?

_refine_diff_density_max         1.801
_refine_diff_density_min         -1.522
_refine_diff_density_rms         0.304


_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_180104HoPtSAc2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1814956'
_audit_update_record             
;
2018-01-05 deposited with the CCDC.
2018-09-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H40 Ho2 O14 Pt3 S12'
_chemical_formula_weight         1852.41

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'
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'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'
'-x, -y, -z'

_cell_length_a                   8.4429(5)
_cell_length_b                   11.7813(7)
_cell_length_c                   12.7014(7)
_cell_angle_alpha                83.1550(10)
_cell_angle_beta                 73.837(2)
_cell_angle_gamma                76.1450(10)
_cell_volume                     1176.27(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5748
_cell_measurement_theta_min      4.75
_cell_measurement_theta_max      56.64

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    2.615
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    12.798
_shelx_estimated_absorpt_T_min   0.220
_shelx_estimated_absorpt_T_max   0.567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2200
_exptl_absorpt_correction_T_max  0.5670
_exptl_absorpt_process_details   
;
SADABS; Sheldrick, G. M. (1996) 
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker PHOTON 100 CMOS'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5
_diffrn_reflns_number            9357
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.672
_diffrn_reflns_theta_max         28.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             5713
_reflns_number_gt                4879
_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.
 
 _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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0409P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5713
_refine_ls_number_parameters     264
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0786
_refine_ls_wR_factor_gt          0.0746
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.057
_refine_ls_shift/su_mean         0.001

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
C1 C 0.4858(8) 0.1044(5) 0.1474(5) 0.0281(13) Uani 1 1 d . . . . .
C2 C 0.4093(9) 0.0015(6) 0.1524(6) 0.0399(17) Uani 1 1 d . . . . .
H2A H 0.4947 -0.0625 0.1181 0.060 Uiso 1 1 calc R U . . .
H2B H 0.3215 0.0220 0.1147 0.060 Uiso 1 1 calc R U . . .
H2C H 0.3626 -0.0212 0.2277 0.060 Uiso 1 1 calc R U . . .
C3 C 0.9359(8) 0.1901(5) 0.0031(5) 0.0295(13) Uani 1 1 d . . . . .
C4 C 1.0996(8) 0.1293(6) -0.0713(6) 0.0421(17) Uani 1 1 d . . . . .
H4A H 1.1811 0.1775 -0.0852 0.063 Uiso 1 1 calc R U . . .
H4B H 1.0805 0.1161 -0.1395 0.063 Uiso 1 1 calc R U . . .
H4C H 1.1416 0.0556 -0.0366 0.063 Uiso 1 1 calc R U . . .
C5 C 0.3397(7) 0.3730(5) 0.3267(5) 0.0282(13) Uani 1 1 d . . . . .
C6 C 0.1891(9) 0.4073(6) 0.4213(7) 0.0454(18) Uani 1 1 d . . . . .
H6A H 0.1105 0.3587 0.4265 0.068 Uiso 1 1 calc R U . . .
H6B H 0.1358 0.4878 0.4099 0.068 Uiso 1 1 calc R U . . .
H6C H 0.2245 0.3974 0.4880 0.068 Uiso 1 1 calc R U . . .
C7 C 0.7807(8) 0.4769(5) 0.1916(6) 0.0286(13) Uani 1 1 d . . . . .
C8 C 0.8772(10) 0.5595(6) 0.2115(8) 0.050(2) Uani 1 1 d . . . . .
H8A H 0.8158 0.5991 0.2774 0.075 Uiso 1 1 calc R U . . .
H8B H 0.8921 0.6161 0.1506 0.075 Uiso 1 1 calc R U . . .
H8C H 0.9857 0.5166 0.2194 0.075 Uiso 1 1 calc R U . . .
C9 C 0.8955(7) -0.0558(5) 0.3802(5) 0.0234(12) Uani 1 1 d . . . . .
C10 C 1.0673(8) -0.1362(7) 0.3530(7) 0.0440(18) Uani 1 1 d . . . . .
H10A H 1.0571 -0.2112 0.3366 0.066 Uiso 1 1 calc R U . . .
H10B H 1.1151 -0.1454 0.4146 0.066 Uiso 1 1 calc R U . . .
H10C H 1.1393 -0.1034 0.2904 0.066 Uiso 1 1 calc R U . . .
C11 C 0.5917(7) 0.2404(5) 0.5409(5) 0.0244(12) Uani 1 1 d . . . . .
C12 C 0.5794(10) 0.3491(6) 0.5972(8) 0.051(2) Uani 1 1 d . . . . .
H12A H 0.6870 0.3708 0.5760 0.077 Uiso 1 1 calc R U . . .
H12B H 0.5474 0.3338 0.6754 0.077 Uiso 1 1 calc R U . . .
H12C H 0.4961 0.4118 0.5762 0.077 Uiso 1 1 calc R U . . .
H1W H 1.092(8) 0.212(9) 0.234(5) 0.09(4) Uiso 1 1 d D . . . .
H2W H 1.072(8) 0.183(6) 0.335(5) 0.04(2) Uiso 1 1 d D . . . .
Ho1 Ho 0.72839(3) 0.20531(2) 0.26803(2) 0.02109(7) Uani 1 1 d . . . . .
O1 O 0.6052(5) 0.0938(3) 0.1891(4) 0.0305(10) Uani 1 1 d . . . . .
O2 O 0.9264(5) 0.1900(4) 0.1032(4) 0.0316(10) Uani 1 1 d . . . . .
O3 O 0.4448(5) 0.2820(4) 0.3363(4) 0.0316(10) Uani 1 1 d . . . . .
O4 O 0.7456(6) 0.3980(3) 0.2627(4) 0.0319(10) Uani 1 1 d . . . . .
O5 O 1.0108(6) 0.2058(5) 0.2903(5) 0.0430(12) Uani 1 1 d D . . . .
O6 O 0.8472(5) 0.0125(3) 0.3096(4) 0.0296(9) Uani 1 1 d . . . . .
O7 O 0.6953(6) 0.2214(4) 0.4504(4) 0.0313(10) Uani 1 1 d . . . . .
Pt1 Pt 0.56759(3) 0.36021(2) 0.07899(2) 0.02415(7) Uani 1 1 d . . . . .
Pt2 Pt 0.5000 0.0000 0.5000 0.02271(8) Uani 1 2 d S . P . .
S1 S 0.39757(19) 0.23044(13) 0.08420(15) 0.0310(3) Uani 1 1 d . . . . .
S2 S 0.7782(2) 0.25714(15) -0.05691(14) 0.0342(4) Uani 1 1 d . . . . .
S3 S 0.3509(2) 0.46415(13) 0.21082(15) 0.0317(3) Uani 1 1 d . . . . .
S4 S 0.7323(2) 0.49467(14) 0.06827(15) 0.0354(4) Uani 1 1 d . . . . .
S5 S 0.77395(19) -0.07453(14) 0.51227(14) 0.0307(3) Uani 1 1 d . . . . .
S6 S 0.4597(2) 0.15246(13) 0.61014(14) 0.0309(3) 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
C1 O1 1.239(7) . ?
C1 C2 1.492(9) . ?
C1 S1 1.709(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 O2 1.251(7) . ?
C3 C4 1.509(9) . ?
C3 S2 1.702(6) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 O3 1.235(7) . ?
C5 C6 1.497(9) . ?
C5 S3 1.710(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 O4 1.245(8) . ?
C7 C8 1.493(9) . ?
C7 S4 1.703(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 O6 1.222(7) . ?
C9 C10 1.503(8) . ?
C9 S5 1.726(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 O7 1.243(7) . ?
C11 C12 1.509(8) . ?
C11 S6 1.697(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
Ho1 O2 2.282(5) . ?
Ho1 O7 2.279(4) . ?
Ho1 O3 2.301(4) . ?
Ho1 O4 2.301(4) . ?
Ho1 O6 2.316(4) . ?
Ho1 O1 2.315(4) . ?
Ho1 O5 2.480(5) . ?
Ho1 Pt1 3.2438(3) . ?
O5 H1W 0.850(10) . ?
O5 H2W 0.848(10) . ?
Pt1 S1 2.3187(15) . ?
Pt1 S3 2.3154(16) . ?
Pt1 S4 2.3152(17) . ?
Pt1 S2 2.3180(17) . ?
Pt2 S6 2.3109(15) . ?
Pt2 S6 2.3109(15) 2_656 ?
Pt2 S5 2.3109(15) . ?
Pt2 S5 2.3110(15) 2_656 ?

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 C1 C2 118.9(5) . . ?
O1 C1 S1 124.9(5) . . ?
C2 C1 S1 116.2(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O2 C3 C4 118.4(5) . . ?
O2 C3 S2 124.7(5) . . ?
C4 C3 S2 116.9(5) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C6 119.0(6) . . ?
O3 C5 S3 124.6(5) . . ?
C6 C5 S3 116.4(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O4 C7 C8 119.2(6) . . ?
O4 C7 S4 124.1(5) . . ?
C8 C7 S4 116.6(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O6 C9 C10 120.3(6) . . ?
O6 C9 S5 124.3(4) . . ?
C10 C9 S5 115.3(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O7 C11 C12 119.1(6) . . ?
O7 C11 S6 125.5(4) . . ?
C12 C11 S6 115.4(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 Ho1 O7 142.34(15) . . ?
O2 Ho1 O3 138.96(15) . . ?
O7 Ho1 O3 75.24(16) . . ?
O2 Ho1 O4 87.83(16) . . ?
O7 Ho1 O4 81.11(15) . . ?
O3 Ho1 O4 82.60(16) . . ?
O2 Ho1 O6 87.34(15) . . ?
O7 Ho1 O6 82.39(15) . . ?
O3 Ho1 O6 121.27(16) . . ?
O4 Ho1 O6 145.98(15) . . ?
O2 Ho1 O1 83.43(16) . . ?
O7 Ho1 O1 127.57(17) . . ?
O3 Ho1 O1 77.70(15) . . ?
O4 Ho1 O1 137.97(14) . . ?
O6 Ho1 O1 74.67(14) . . ?
O2 Ho1 O5 69.01(17) . . ?
O7 Ho1 O5 73.32(17) . . ?
O3 Ho1 O5 142.50(18) . . ?
O4 Ho1 O5 72.86(17) . . ?
O6 Ho1 O5 73.97(17) . . ?
O1 Ho1 O5 138.74(17) . . ?
O2 Ho1 Pt1 70.36(10) . . ?
O7 Ho1 Pt1 135.32(11) . . ?
O3 Ho1 Pt1 68.95(11) . . ?
O4 Ho1 Pt1 68.81(10) . . ?
O6 Ho1 Pt1 139.39(10) . . ?
O1 Ho1 Pt1 69.53(10) . . ?
O5 Ho1 Pt1 124.07(13) . . ?
C1 O1 Ho1 140.2(4) . . ?
C3 O2 Ho1 139.8(4) . . ?
C5 O3 Ho1 139.1(4) . . ?
C7 O4 Ho1 137.6(4) . . ?
Ho1 O5 H1W 120(7) . . ?
Ho1 O5 H2W 142(5) . . ?
H1W O5 H2W 96(7) . . ?
C9 O6 Ho1 144.8(4) . . ?
C11 O7 Ho1 145.3(4) . . ?
S1 Pt1 S3 88.76(6) . . ?
S1 Pt1 S4 177.58(5) . . ?
S3 Pt1 S4 91.12(6) . . ?
S1 Pt1 S2 90.18(6) . . ?
S3 Pt1 S2 178.01(5) . . ?
S4 Pt1 S2 89.86(7) . . ?
S1 Pt1 Ho1 91.95(4) . . ?
S3 Pt1 Ho1 90.80(4) . . ?
S4 Pt1 Ho1 90.47(4) . . ?
S2 Pt1 Ho1 90.93(4) . . ?
S6 Pt2 S6 180.00(8) . 2_656 ?
S6 Pt2 S5 93.30(6) . . ?
S6 Pt2 S5 86.70(6) 2_656 . ?
S6 Pt2 S5 86.70(6) . 2_656 ?
S6 Pt2 S5 93.30(6) 2_656 2_656 ?
S5 Pt2 S5 180.0 . 2_656 ?
C1 S1 Pt1 105.0(2) . . ?
C3 S2 Pt1 105.9(2) . . ?
C5 S3 Pt1 104.2(2) . . ?
C7 S4 Pt1 104.7(2) . . ?
C9 S5 Pt2 104.07(19) . . ?
C11 S6 Pt2 107.0(2) . . ?

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
C2 C1 O1 Ho1 -152.6(5) . . . . ?
S1 C1 O1 Ho1 26.6(10) . . . . ?
C4 C3 O2 Ho1 -155.3(5) . . . . ?
S2 C3 O2 Ho1 26.4(10) . . . . ?
C6 C5 O3 Ho1 -152.1(5) . . . . ?
S3 C5 O3 Ho1 29.0(9) . . . . ?
C8 C7 O4 Ho1 -142.5(5) . . . . ?
S4 C7 O4 Ho1 34.9(9) . . . . ?
C10 C9 O6 Ho1 -130.4(6) . . . . ?
S5 C9 O6 Ho1 53.5(9) . . . . ?
C12 C11 O7 Ho1 -114.5(7) . . . . ?
S6 C11 O7 Ho1 66.1(9) . . . . ?
O1 C1 S1 Pt1 6.1(6) . . . . ?
C2 C1 S1 Pt1 -174.6(5) . . . . ?
O2 C3 S2 Pt1 6.2(6) . . . . ?
C4 C3 S2 Pt1 -172.2(5) . . . . ?
O3 C5 S3 Pt1 10.0(6) . . . . ?
C6 C5 S3 Pt1 -169.0(5) . . . . ?
O4 C7 S4 Pt1 6.8(6) . . . . ?
C8 C7 S4 Pt1 -175.6(5) . . . . ?
O6 C9 S5 Pt2 19.5(5) . . . . ?
C10 C9 S5 Pt2 -156.8(4) . . . . ?
O7 C11 S6 Pt2 -3.2(5) . . . . ?
C12 C11 S6 Pt2 177.5(4) . . . . ?

_refine_diff_density_max         1.552
_refine_diff_density_min         -1.996
_refine_diff_density_rms         0.264


_exptl_crystal_preparation       'Magnetic properties'
