# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_MAC-1
_database_code_depnum_ccdc_archive 'CCDC 2020872'
loop_
_audit_author_name
_audit_author_address
'Peipei Sun'
;Soochow University
China
;
_audit_update_record             
;
2020-08-03 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;
_audit_creation_date             2020-06-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.05(H48 Mn10 N24 S30 Sb12)'
_chemical_formula_sum            'C H0.05 Mn N S Sb'
_chemical_formula_weight         234.82
_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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'

_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           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'

_cell_length_a                   13.4726(8)
_cell_length_b                   13.4726(8)
_cell_length_c                   16.6266(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2613.6(4)
_cell_formula_units_Z            21
_cell_measurement_reflns_used    2944
_cell_measurement_temperature    120.03
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      3.01
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.198
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'orangish orange'
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    3.133
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2206
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1114
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12653
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.371
_diffrn_reflns_theta_min         3.009
_diffrn_ambient_temperature      120.03
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.970
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1228
_reflns_number_total             1559
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.753
_refine_diff_density_min         -1.274
_refine_diff_density_rms         0.266
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         1559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.025
_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)+(0.0543P)²+45.1663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1255
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), N1(H1A,H1B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Sb1 Sb 0.12883(5) 0.58139(5) 0.31169(3) 0.0147(2) Uani 1 1 d . . . . .
Mn2 Mn 0.3333 0.6667 0.50404(14) 0.0117(5) Uani 1 3 d S T P . .
Mn1 Mn 0.5000 0.5000 0.5000 0.0148(5) Uani 1 2 d S T P . .
S2 S 0.17119(19) 0.49896(19) 0.42704(13) 0.0143(5) Uani 1 1 d . . . . .
S3 S 0.0000 0.3904(2) 0.2500 0.0174(7) Uani 1 2 d S T P . .
S1 S -0.0213(2) 0.6010(2) 0.37245(13) 0.0173(5) Uani 1 1 d . . . . .
N2 N 0.3121(6) 0.5263(6) 0.5949(4) 0.0136(16) Uani 1 1 d . . . . .
H2A H 0.3663 0.5584 0.6340 0.016 Uiso 1 1 calc R . . . .
H2B H 0.2420 0.4951 0.6187 0.016 Uiso 1 1 calc R . . . .
N1 N 0.3234(7) 0.4370(7) 0.5541(4) 0.0182(17) Uani 1 1 d . . . . .
H1A H 0.2701 0.4068 0.5143 0.022 Uiso 1 1 calc R . . . .
H1B H 0.3084 0.3799 0.5898 0.022 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
Sb1 S2 2.423(2) . ?
Sb1 S3 2.494(2) . ?
Sb1 S1 2.391(2) . ?
Mn2 S2 2.565(2) 3_565 ?
Mn2 S2 2.565(2) 2_665 ?
Mn2 S2 2.565(2) . ?
Mn2 N2 2.324(8) 2_665 ?
Mn2 N2 2.324(8) . ?
Mn2 N2 2.324(8) 3_565 ?
Mn1 S2 2.612(2) 2_665 ?
Mn1 S2 2.612(2) 8_556 ?
Mn1 S1 2.612(2) 8_556 ?
Mn1 S1 2.612(2) 2_665 ?
Mn1 N1 2.274(8) 7_666 ?
Mn1 N1 2.274(8) . ?
S2 Mn1 2.612(2) 3_565 ?
S3 Sb1 2.494(2) 6 ?
S1 Mn1 2.612(2) 3_565 ?
N2 N1 1.455(10) . ?

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
S2 Sb1 S3 93.13(7) . . ?
S1 Sb1 S2 97.02(8) . . ?
S1 Sb1 S3 95.55(7) . . ?
S2 Mn2 S2 97.26(8) . 2_665 ?
S2 Mn2 S2 97.26(9) 3_565 2_665 ?
S2 Mn2 S2 97.26(9) 3_565 . ?
N2 Mn2 S2 95.55(19) 3_565 . ?
N2 Mn2 S2 166.7(2) . 3_565 ?
N2 Mn2 S2 84.47(19) 2_665 2_665 ?
N2 Mn2 S2 166.7(2) 3_565 2_665 ?
N2 Mn2 S2 84.47(19) 3_565 3_565 ?
N2 Mn2 S2 84.47(19) . . ?
N2 Mn2 S2 166.7(2) 2_665 . ?
N2 Mn2 S2 95.55(19) 2_665 3_565 ?
N2 Mn2 S2 95.55(19) . 2_665 ?
N2 Mn2 N2 82.3(3) 3_565 . ?
N2 Mn2 N2 82.3(3) 3_565 2_665 ?
N2 Mn2 N2 82.3(3) 2_665 . ?
S2 Mn1 S2 180.0 2_665 8_556 ?
S1 Mn1 S2 87.32(7) 8_556 8_556 ?
S1 Mn1 S2 87.32(7) 2_665 2_665 ?
S1 Mn1 S2 92.68(7) 8_556 2_665 ?
S1 Mn1 S2 92.68(7) 2_665 8_556 ?
S1 Mn1 S1 180.0 8_556 2_665 ?
N1 Mn1 S2 93.19(19) 7_666 8_556 ?
N1 Mn1 S2 86.81(19) . 8_556 ?
N1 Mn1 S2 86.81(19) 7_666 2_665 ?
N1 Mn1 S2 93.19(19) . 2_665 ?
N1 Mn1 S1 91.8(2) . 8_556 ?
N1 Mn1 S1 91.8(2) 7_666 2_665 ?
N1 Mn1 S1 88.2(2) . 2_665 ?
N1 Mn1 S1 88.2(2) 7_666 8_556 ?
N1 Mn1 N1 180.0(4) . 7_666 ?
Sb1 S2 Mn2 106.46(9) . . ?
Sb1 S2 Mn1 87.37(7) . 3_565 ?
Mn2 S2 Mn1 97.40(8) . 3_565 ?
Sb1 S3 Sb1 93.72(12) 6 . ?
Sb1 S1 Mn1 88.06(7) . 3_565 ?
N1 N2 Mn2 110.4(5) . . ?
N2 N1 Mn1 113.5(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
