# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_c25_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2217047'
loop_
_audit_author_name
_audit_author_address
'jiamao Zhang'
;Southwest University
China
;
_audit_update_record             
;
2022-11-02 deposited with the CCDC.	2023-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C312 H300 Mg24 O78 S24'
_chemical_formula_weight         6650.38

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'
Mg Mg 0.0486 0.0363 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   26.170(5)
_cell_length_b                   26.170(5)
_cell_length_c                   43.516(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     29802(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9589
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      26.17

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.741
_exptl_crystal_F_000             6936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.155
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            120352
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         1.445
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             13197
_reflns_number_gt                10326
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1426P)²+43.7305P] 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         13197
_refine_ls_number_parameters     448
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0752
_refine_ls_wR_factor_ref         0.2535
_refine_ls_wR_factor_gt          0.2404
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.143
_refine_ls_shift/su_max          0.001
_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
Mg1 Mg 0.54461(4) 0.56810(4) 0.67529(2) 0.0435(3) Uani 1 1 d . . . . .
Mg2 Mg 0.78873(5) 0.40857(5) 0.500000 0.0373(3) Uani 1 2 d S T P . .
Mg3 Mg 0.72967(5) 0.69996(5) 0.500000 0.0382(3) Uani 1 2 d S T P . .
Mg4 Mg 0.65999(4) 0.74417(4) 0.54871(2) 0.0372(3) Uani 1 1 d . . . . .
S1 S 0.58144(4) 0.62479(4) 0.72429(2) 0.0588(3) Uani 1 1 d . . . . .
S2 S 0.73477(4) 0.16950(4) 0.500000 0.0439(3) Uani 1 2 d S T P . .
S3 S 0.81363(3) 0.29649(3) 0.41052(2) 0.0456(2) Uani 1 1 d . . . . .
S4 S 0.89339(4) 0.42172(4) 0.500000 0.0393(3) Uani 1 2 d S T P . .
O1 O 0.57704(9) 0.51607(9) 0.70279(5) 0.0503(6) Uani 1 1 d . . . . .
O2 O 0.75226(8) 0.26779(8) 0.46620(5) 0.0429(5) Uani 1 1 d . . . . .
O3 O 0.81313(7) 0.36225(8) 0.46632(5) 0.0419(5) Uani 1 1 d . . . . .
O4 O 0.62254(9) 0.48247(9) 0.64681(5) 0.0514(6) Uani 1 1 d . . . . .
O5 O 0.60545(9) 0.56583(9) 0.64693(5) 0.0509(6) Uani 1 1 d . . . . .
O6 O 0.73289(9) 0.40962(8) 0.56760(5) 0.0479(5) Uani 1 1 d . . . . .
O7 O 0.76557(9) 0.46014(8) 0.53135(5) 0.0477(5) Uani 1 1 d . . . . .
O8 O 0.72833(9) 0.64317(8) 0.53130(5) 0.0469(5) Uani 1 1 d . . . . .
O9 O 0.67763(9) 0.67633(8) 0.56737(5) 0.0464(5) Uani 1 1 d . . . . .
O11 O 0.500000 0.500000 0.65919(9) 0.0425(10) Uani 1 4 d S T P . .
O12 O 0.64598(11) 0.72216(10) 0.500000 0.0379(6) Uani 1 2 d S T P . .
C1 C 0.60375(13) 0.52179(14) 0.72782(7) 0.0502(8) Uani 1 1 d . . . . .
C2 C 0.62885(15) 0.48019(16) 0.74203(8) 0.0584(9) Uani 1 1 d . . . . .
C3 C 0.65944(19) 0.4875(2) 0.76741(10) 0.0782(13) Uani 1 1 d . . . . .
H3 H 0.676048 0.458675 0.776184 0.094 Uiso 1 1 calc R U . . .
C4 C 0.6670(2) 0.5349(2) 0.78064(11) 0.0918(16) Uani 1 1 d D . . . .
C5 C 0.64150(19) 0.5766(2) 0.76721(10) 0.0817(14) Uani 1 1 d . . . . .
H5 H 0.645784 0.609743 0.775767 0.098 Uiso 1 1 calc R U . . .
C6 C 0.61024(15) 0.57039(16) 0.74174(8) 0.0583(9) Uani 1 1 d . . . . .
C7 C 0.7020(4) 0.5430(4) 0.80798(18) 0.234(3) Uani 1 1 d D . . . .
C8 C 0.7549(3) 0.5227(4) 0.80099(19) 0.234(3) Uani 1 1 d D . . . .
H8A H 0.777192 0.528191 0.818807 0.351 Uiso 1 1 calc R U . . .
H8B H 0.752904 0.486081 0.796496 0.351 Uiso 1 1 calc R U . . .
H8C H 0.768990 0.540750 0.783155 0.351 Uiso 1 1 calc R U . . .
C9 C 0.6782(4) 0.5140(4) 0.83483(18) 0.234(3) Uani 1 1 d D . . . .
H9A H 0.644052 0.527588 0.839015 0.351 Uiso 1 1 calc R U . . .
H9B H 0.675645 0.477625 0.829599 0.351 Uiso 1 1 calc R U . . .
H9C H 0.699713 0.518014 0.853115 0.351 Uiso 1 1 calc R U . . .
C10 C 0.7063(4) 0.5993(3) 0.8184(2) 0.234(3) Uani 1 1 d D . . . .
H10A H 0.672154 0.612632 0.822931 0.351 Uiso 1 1 calc R U . . .
H10B H 0.727613 0.601313 0.836852 0.351 Uiso 1 1 calc R U . . .
H10C H 0.721866 0.619584 0.801927 0.351 Uiso 1 1 calc R U . . .
C11 C 0.77815(11) 0.22981(11) 0.45504(7) 0.0389(7) Uani 1 1 d . . . . .
C12 C 0.77613(12) 0.18043(12) 0.46790(8) 0.0442(7) Uani 1 1 d . . . . .
C13 C 0.80369(16) 0.14043(14) 0.45577(11) 0.0678(11) Uani 1 1 d . . . . .
H13 H 0.801035 0.107699 0.465082 0.081 Uiso 1 1 calc R U . . .
C14 C 0.8354(2) 0.14640(15) 0.43027(13) 0.0879(16) Uani 1 1 d D . . . .
C15 C 0.83765(16) 0.19497(14) 0.41726(10) 0.0671(11) Uani 1 1 d . . . . .
H15 H 0.858561 0.200328 0.399705 0.081 Uiso 1 1 calc R U . . .
C16 C 0.81019(12) 0.23576(12) 0.42923(8) 0.0448(7) Uani 1 1 d . . . . .
C17 C 0.8641(3) 0.1030(2) 0.4146(2) 0.217(3) Uani 1 1 d D . . . .
C18 C 0.8545(4) 0.0526(2) 0.4295(2) 0.217(3) Uani 1 1 d D . . . .
H18A H 0.873732 0.026009 0.418646 0.325 Uiso 1 1 calc R U . . .
H18B H 0.865577 0.053921 0.450997 0.325 Uiso 1 1 calc R U . . .
H18C H 0.817924 0.044711 0.428625 0.325 Uiso 1 1 calc R U . . .
C19 C 0.9208(3) 0.1169(3) 0.4122(2) 0.217(3) Uani 1 1 d D . . . .
H19A H 0.924366 0.150286 0.402230 0.325 Uiso 1 1 calc R U . . .
H19B H 0.935840 0.118224 0.432776 0.325 Uiso 1 1 calc R U . . .
H19C H 0.938540 0.090924 0.399908 0.325 Uiso 1 1 calc R U . . .
C20 C 0.8454(3) 0.0978(3) 0.3801(2) 0.217(3) Uani 1 1 d D . . . .
H20A H 0.850915 0.130149 0.369338 0.325 Uiso 1 1 calc R U . . .
H20B H 0.864796 0.070601 0.369925 0.325 Uiso 1 1 calc R U . . .
H20C H 0.808930 0.089249 0.379824 0.325 Uiso 1 1 calc R U . . .
C21 C 0.85878(11) 0.35648(11) 0.45496(7) 0.0390(7) Uani 1 1 d . . . . .
C22 C 0.86737(12) 0.32568(12) 0.42887(8) 0.0444(7) Uani 1 1 d . . . . .
C23 C 0.91628(15) 0.31951(17) 0.41705(11) 0.0716(12) Uani 1 1 d . . . . .
H23 H 0.920752 0.298920 0.399274 0.086 Uiso 1 1 calc R U . . .
C24 C 0.95884(16) 0.3423(2) 0.43021(13) 0.0916(17) Uani 1 1 d D . . . .
C25 C 0.95007(14) 0.37352(17) 0.45590(10) 0.0700(12) Uani 1 1 d . . . . .
H25 H 0.978146 0.390505 0.465238 0.084 Uiso 1 1 calc R U . . .
C26 C 0.90187(12) 0.38020(12) 0.46794(8) 0.0425(7) Uani 1 1 d . . . . .
C27 C 1.0123(2) 0.3362(3) 0.41705(18) 0.215(3) Uani 1 1 d D . . . .
C28 C 1.0132(2) 0.2991(3) 0.39045(19) 0.215(3) Uani 1 1 d D . . . .
H28A H 1.048196 0.296180 0.382586 0.322 Uiso 1 1 calc R U . . .
H28B H 1.001361 0.265547 0.397410 0.322 Uiso 1 1 calc R U . . .
H28C H 0.990738 0.311610 0.374080 0.322 Uiso 1 1 calc R U . . .
C29 C 1.0501(2) 0.3194(3) 0.44256(17) 0.215(3) Uani 1 1 d D . . . .
H29A H 1.048865 0.343994 0.459547 0.322 Uiso 1 1 calc R U . . .
H29B H 1.040609 0.285469 0.450109 0.322 Uiso 1 1 calc R U . . .
H29C H 1.084855 0.318294 0.434148 0.322 Uiso 1 1 calc R U . . .
C30 C 1.0312(2) 0.3889(3) 0.40589(19) 0.215(3) Uani 1 1 d D . . . .
H30A H 1.030687 0.413089 0.423068 0.322 Uiso 1 1 calc R U . . .
H30B H 1.066179 0.385709 0.398053 0.322 Uiso 1 1 calc R U . . .
H30C H 1.008793 0.401293 0.389471 0.322 Uiso 1 1 calc R U . . .
C31 C 0.66379(12) 0.53437(12) 0.61016(7) 0.0413(7) Uani 1 1 d . . . . .
C32 C 0.68795(12) 0.49255(12) 0.59712(7) 0.0430(7) Uani 1 1 d . . . . .
H32 H 0.683836 0.459658 0.606020 0.052 Uiso 1 1 calc R U . . .
C33 C 0.71812(12) 0.49845(11) 0.57115(7) 0.0407(7) Uani 1 1 d . . . . .
C34 C 0.72364(12) 0.54685(11) 0.55800(7) 0.0407(7) Uani 1 1 d . . . . .
H34 H 0.743901 0.551018 0.540058 0.049 Uiso 1 1 calc R U . . .
C35 C 0.69970(12) 0.58871(11) 0.57102(7) 0.0411(7) Uani 1 1 d . . . . .
C36 C 0.66940(12) 0.58260(12) 0.59701(7) 0.0429(7) Uani 1 1 d . . . . .
H36 H 0.652544 0.611249 0.605785 0.051 Uiso 1 1 calc R U . . .
C37 C 0.62816(12) 0.52689(12) 0.63688(7) 0.0434(7) Uani 1 1 d . . . . .
C38 C 0.74096(12) 0.45247(12) 0.55561(7) 0.0414(7) Uani 1 1 d . . . . .
C39 C 0.70249(12) 0.64012(11) 0.55544(7) 0.0410(7) 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
Mg1 O1 2.001(2) . ?
Mg1 O1 2.002(2) 3_655 ?
Mg1 O5 2.015(2) . ?
Mg1 O4 2.017(2) 3_655 ?
Mg1 O11 2.2429(17) . ?
Mg1 S1 2.7705(15) . ?
Mg1 Mg1 3.0130(17) 3_655 ?
Mg1 Mg1 3.0131(17) 4_565 ?
Mg2 O3 2.006(2) . ?
Mg2 O3 2.006(2) 10_556 ?
Mg2 O7 2.013(2) 10_556 ?
Mg2 O7 2.013(2) . ?
Mg2 O12 2.252(3) 11_566 ?
Mg2 S4 2.7605(18) . ?
Mg2 Mg4 3.0117(15) 11_566 ?
Mg2 Mg4 3.0117(15) 4_565 ?
Mg3 O2 2.010(2) 12_656 ?
Mg3 O2 2.010(2) 3_655 ?
Mg3 O8 2.016(2) . ?
Mg3 O8 2.016(2) 10_556 ?
Mg3 O12 2.266(3) . ?
Mg3 S2 2.7916(19) 3_655 ?
Mg3 Mg4 3.0259(15) 10_556 ?
Mg3 Mg4 3.0260(15) . ?
Mg4 O3 2.006(2) 12_656 ?
Mg4 O9 2.006(2) . ?
Mg4 O2 2.009(2) 12_656 ?
Mg4 O6 2.020(2) 3_655 ?
Mg4 O12 2.2269(15) . ?
Mg4 S3 2.7838(14) 12_656 ?
S1 C6 1.781(4) . ?
S1 C2 1.791(4) 3_655 ?
S2 C12 1.790(3) . ?
S2 C12 1.790(3) 10_556 ?
S3 C16 1.788(3) . ?
S3 C22 1.788(3) . ?
S4 C26 1.782(3) . ?
S4 C26 1.782(3) 10_556 ?
O1 C1 1.303(4) . ?
O2 C11 1.297(4) . ?
O3 C21 1.301(4) . ?
O4 C37 1.249(4) . ?
O5 C37 1.258(4) . ?
O6 C38 1.255(4) . ?
O7 C38 1.253(4) . ?
O8 C39 1.252(4) . ?
O9 C39 1.261(4) . ?
C1 C2 1.414(5) . ?
C1 C6 1.419(5) . ?
C2 C3 1.377(5) . ?
C3 C4 1.382(7) . ?
C4 C5 1.407(7) . ?
C4 C7 1.517(6) . ?
C5 C6 1.387(5) . ?
C7 C8 1.514(8) . ?
C7 C9 1.527(8) . ?
C7 C10 1.545(8) . ?
C11 C12 1.409(4) . ?
C11 C16 1.410(5) . ?
C12 C13 1.376(5) . ?
C13 C14 1.394(6) . ?
C14 C15 1.393(6) . ?
C14 C17 1.521(6) . ?
C15 C16 1.388(5) . ?
C17 C18 1.491(7) . ?
C17 C19 1.532(7) . ?
C17 C20 1.584(8) . ?
C21 C26 1.406(4) . ?
C21 C22 1.411(4) . ?
C22 C23 1.389(5) . ?
C23 C24 1.387(6) . ?
C24 C25 1.404(6) . ?
C24 C27 1.520(6) . ?
C25 C26 1.377(5) . ?
C27 C28 1.510(6) . ?
C27 C30 1.544(8) . ?
C27 C29 1.551(8) . ?
C31 C32 1.385(4) . ?
C31 C36 1.393(4) . ?
C31 C37 1.503(4) . ?
C32 C33 1.387(4) . ?
C33 C34 1.397(4) . ?
C33 C38 1.504(4) . ?
C34 C35 1.383(4) . ?
C35 C36 1.391(4) . ?
C35 C39 1.508(4) . ?

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 Mg1 O1 93.35(14) . 3_655 ?
O1 Mg1 O5 90.63(11) . . ?
O1 Mg1 O5 174.93(11) 3_655 . ?
O1 Mg1 O4 175.48(12) . 3_655 ?
O1 Mg1 O4 90.35(11) 3_655 3_655 ?
O5 Mg1 O4 85.54(10) . 3_655 ?
O1 Mg1 O11 82.35(10) . . ?
O1 Mg1 O11 82.34(10) 3_655 . ?
O5 Mg1 O11 101.33(11) . . ?
O4 Mg1 O11 100.75(11) 3_655 . ?
O1 Mg1 S1 75.92(7) . . ?
O1 Mg1 S1 75.72(7) 3_655 . ?
O5 Mg1 S1 102.25(9) . . ?
O4 Mg1 S1 102.53(9) 3_655 . ?
O11 Mg1 S1 147.89(11) . . ?
O1 Mg1 Mg1 106.04(8) . 3_655 ?
O1 Mg1 Mg1 41.18(7) 3_655 3_655 ?
O5 Mg1 Mg1 140.12(8) . 3_655 ?
O4 Mg1 Mg1 78.47(8) 3_655 3_655 ?
O11 Mg1 Mg1 47.80(3) . 3_655 ?
S1 Mg1 Mg1 116.73(4) . 3_655 ?
O1 Mg1 Mg1 41.19(7) . 4_565 ?
O1 Mg1 Mg1 106.03(8) 3_655 4_565 ?
O5 Mg1 Mg1 79.04(8) . 4_565 ?
O4 Mg1 Mg1 139.75(8) 3_655 4_565 ?
O11 Mg1 Mg1 47.80(3) . 4_565 ?
S1 Mg1 Mg1 116.95(4) . 4_565 ?
Mg1 Mg1 Mg1 90.0 3_655 4_565 ?
O3 Mg2 O3 93.86(14) . 10_556 ?
O3 Mg2 O7 90.34(9) . 10_556 ?
O3 Mg2 O7 175.05(11) 10_556 10_556 ?
O3 Mg2 O7 175.04(11) . . ?
O3 Mg2 O7 90.34(9) 10_556 . ?
O7 Mg2 O7 85.36(14) 10_556 . ?
O3 Mg2 O12 82.14(9) . 11_566 ?
O3 Mg2 O12 82.14(9) 10_556 11_566 ?
O7 Mg2 O12 101.07(10) 10_556 11_566 ?
O7 Mg2 O12 101.08(10) . 11_566 ?
O3 Mg2 S4 76.09(7) . . ?
O3 Mg2 S4 76.09(7) 10_556 . ?
O7 Mg2 S4 102.43(8) 10_556 . ?
O7 Mg2 S4 102.43(8) . . ?
O12 Mg2 S4 147.83(9) 11_566 . ?
O3 Mg2 Mg4 41.34(6) . 11_566 ?
O3 Mg2 Mg4 106.10(8) 10_556 11_566 ?
O7 Mg2 Mg4 78.80(7) 10_556 11_566 ?
O7 Mg2 Mg4 139.46(9) . 11_566 ?
O12 Mg2 Mg4 47.39(4) 11_566 11_566 ?
S4 Mg2 Mg4 117.29(4) . 11_566 ?
O3 Mg2 Mg4 106.10(8) . 4_565 ?
O3 Mg2 Mg4 41.34(6) 10_556 4_565 ?
O7 Mg2 Mg4 139.46(9) 10_556 4_565 ?
O7 Mg2 Mg4 78.81(7) . 4_565 ?
O12 Mg2 Mg4 47.39(4) 11_566 4_565 ?
S4 Mg2 Mg4 117.29(4) . 4_565 ?
Mg4 Mg2 Mg4 89.45(6) 11_566 4_565 ?
O2 Mg3 O2 94.04(14) 12_656 3_655 ?
O2 Mg3 O8 90.47(9) 12_656 . ?
O2 Mg3 O8 175.37(10) 3_655 . ?
O2 Mg3 O8 175.37(10) 12_656 10_556 ?
O2 Mg3 O8 90.47(9) 3_655 10_556 ?
O8 Mg3 O8 85.00(13) . 10_556 ?
O2 Mg3 O12 81.80(9) 12_656 . ?
O2 Mg3 O12 81.80(9) 3_655 . ?
O8 Mg3 O12 99.92(10) . . ?
O8 Mg3 O12 99.92(10) 10_556 . ?
O2 Mg3 S2 75.32(7) 12_656 3_655 ?
O2 Mg3 S2 75.32(7) 3_655 3_655 ?
O8 Mg3 S2 104.89(9) . 3_655 ?
O8 Mg3 S2 104.89(9) 10_556 3_655 ?
O12 Mg3 S2 146.10(9) . 3_655 ?
O2 Mg3 Mg4 105.78(9) 12_656 10_556 ?
O2 Mg3 Mg4 41.16(6) 3_655 10_556 ?
O8 Mg3 Mg4 138.13(9) . 10_556 ?
O8 Mg3 Mg4 78.36(7) 10_556 10_556 ?
O12 Mg3 Mg4 47.11(4) . 10_556 ?
S2 Mg3 Mg4 116.41(4) 3_655 10_556 ?
O2 Mg3 Mg4 41.16(6) 12_656 . ?
O2 Mg3 Mg4 105.78(9) 3_655 . ?
O8 Mg3 Mg4 78.36(7) . . ?
O8 Mg3 Mg4 138.13(9) 10_556 . ?
O12 Mg3 Mg4 47.12(4) . . ?
S2 Mg3 Mg4 116.41(4) 3_655 . ?
Mg4 Mg3 Mg4 88.92(6) 10_556 . ?
O3 Mg4 O9 174.27(11) 12_656 . ?
O3 Mg4 O2 94.17(10) 12_656 12_656 ?
O9 Mg4 O2 90.42(10) . 12_656 ?
O3 Mg4 O6 90.15(10) 12_656 3_655 ?
O9 Mg4 O6 85.03(10) . 3_655 ?
O2 Mg4 O6 174.20(11) 12_656 3_655 ?
O3 Mg4 O12 82.80(10) 12_656 . ?
O9 Mg4 O12 101.20(10) . . ?
O2 Mg4 O12 82.80(10) 12_656 . ?
O6 Mg4 O12 101.61(10) 3_655 . ?
O3 Mg4 S3 74.87(7) 12_656 12_656 ?
O9 Mg4 S3 103.04(8) . 12_656 ?
O2 Mg4 S3 75.66(7) 12_656 12_656 ?
O6 Mg4 S3 101.82(8) 3_655 12_656 ?
O12 Mg4 S3 147.46(8) . 12_656 ?
O3 Mg4 Mg2 41.36(7) 12_656 3_655 ?
O9 Mg4 Mg2 139.87(8) . 3_655 ?
O2 Mg4 Mg2 106.99(8) 12_656 3_655 ?
O6 Mg4 Mg2 78.81(7) 3_655 3_655 ?
O12 Mg4 Mg2 48.11(8) . 3_655 ?
S3 Mg4 Mg2 116.07(4) 12_656 3_655 ?
O3 Mg4 Mg3 106.89(8) 12_656 . ?
O9 Mg4 Mg3 78.84(7) . . ?
O2 Mg4 Mg3 41.17(7) 12_656 . ?
O6 Mg4 Mg3 140.58(8) 3_655 . ?
O12 Mg4 Mg3 48.21(8) . . ?
S3 Mg4 Mg3 116.72(4) 12_656 . ?
Mg2 Mg4 Mg3 90.81(4) 3_655 . ?
C6 S1 C2 104.16(19) . 3_655 ?
C6 S1 Mg1 92.72(12) . . ?
C2 S1 Mg1 92.88(12) 3_655 . ?
C12 S2 C12 102.6(2) . 10_556 ?
C12 S2 Mg3 92.65(11) . 11_566 ?
C12 S2 Mg3 92.66(11) 10_556 11_566 ?
C16 S3 C22 102.47(16) . . ?
C16 S3 Mg4 92.32(11) . 11_566 ?
C22 S3 Mg4 93.10(11) . 11_566 ?
C26 S4 C26 103.0(2) . 10_556 ?
C26 S4 Mg2 92.72(11) . . ?
C26 S4 Mg2 92.72(11) 10_556 . ?
C1 O1 Mg1 130.5(2) . . ?
C1 O1 Mg1 130.8(2) . 4_565 ?
Mg1 O1 Mg1 97.63(11) . 4_565 ?
C11 O2 Mg4 130.9(2) . 11_566 ?
C11 O2 Mg3 130.9(2) . 11_566 ?
Mg4 O2 Mg3 97.67(10) 11_566 11_566 ?
C21 O3 Mg4 131.9(2) . 11_566 ?
C21 O3 Mg2 129.76(19) . . ?
Mg4 O3 Mg2 97.30(10) 11_566 . ?
C37 O4 Mg1 128.5(2) . 4_565 ?
C37 O5 Mg1 127.6(2) . . ?
C38 O6 Mg4 127.7(2) . 4_565 ?
C38 O7 Mg2 128.2(2) . . ?
C39 O8 Mg3 128.6(2) . . ?
C39 O9 Mg4 128.1(2) . . ?
Mg1 O11 Mg1 84.40(6) 2_665 4_565 ?
Mg1 O11 Mg1 84.40(6) 2_665 3_655 ?
Mg1 O11 Mg1 143.58(19) 4_565 3_655 ?
Mg1 O11 Mg1 143.59(19) 2_665 . ?
Mg1 O11 Mg1 84.40(6) 4_565 . ?
Mg1 O11 Mg1 84.40(6) 3_655 . ?
Mg4 O12 Mg4 144.28(14) 10_556 . ?
Mg4 O12 Mg2 84.50(8) 10_556 3_655 ?
Mg4 O12 Mg2 84.50(8) . 3_655 ?
Mg4 O12 Mg3 84.68(8) 10_556 . ?
Mg4 O12 Mg3 84.68(8) . . ?
Mg2 O12 Mg3 144.19(14) 3_655 . ?
O1 C1 C2 121.8(3) . . ?
O1 C1 C6 121.6(3) . . ?
C2 C1 C6 116.6(3) . . ?
C3 C2 C1 121.0(4) . . ?
C3 C2 S1 120.3(3) . 4_565 ?
C1 C2 S1 118.5(3) . 4_565 ?
C2 C3 C4 122.8(4) . . ?
C3 C4 C5 117.1(4) . . ?
C3 C4 C7 122.6(6) . . ?
C5 C4 C7 120.2(6) . . ?
C6 C5 C4 121.3(4) . . ?
C5 C6 C1 121.1(4) . . ?
C5 C6 S1 119.8(3) . . ?
C1 C6 S1 118.9(3) . . ?
C8 C7 C4 110.3(6) . . ?
C8 C7 C9 110.6(7) . . ?
C4 C7 C9 106.5(7) . . ?
C8 C7 C10 109.1(6) . . ?
C4 C7 C10 114.0(7) . . ?
C9 C7 C10 106.3(6) . . ?
O2 C11 C12 122.3(3) . . ?
O2 C11 C16 121.6(3) . . ?
C12 C11 C16 116.1(3) . . ?
C13 C12 C11 121.7(3) . . ?
C13 C12 S2 119.6(3) . . ?
C11 C12 S2 118.6(2) . . ?
C12 C13 C14 122.1(4) . . ?
C15 C14 C13 116.8(3) . . ?
C15 C14 C17 118.5(5) . . ?
C13 C14 C17 124.5(5) . . ?
C16 C15 C14 121.8(4) . . ?
C15 C16 C11 121.5(3) . . ?
C15 C16 S3 119.1(3) . . ?
C11 C16 S3 119.4(2) . . ?
C18 C17 C14 112.5(6) . . ?
C18 C17 C19 113.7(6) . . ?
C14 C17 C19 109.5(6) . . ?
C18 C17 C20 106.4(6) . . ?
C14 C17 C20 109.7(7) . . ?
C19 C17 C20 104.7(5) . . ?
O3 C21 C26 122.2(3) . . ?
O3 C21 C22 121.2(3) . . ?
C26 C21 C22 116.6(3) . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 S3 120.6(3) . . ?
C21 C22 S3 118.6(2) . . ?
C24 C23 C22 122.5(4) . . ?
C23 C24 C25 116.6(3) . . ?
C23 C24 C27 122.6(4) . . ?
C25 C24 C27 120.8(4) . . ?
C26 C25 C24 121.8(4) . . ?
C25 C26 C21 121.7(3) . . ?
C25 C26 S4 119.3(3) . . ?
C21 C26 S4 118.9(2) . . ?
C28 C27 C24 111.8(5) . . ?
C28 C27 C30 109.1(6) . . ?
C24 C27 C30 108.6(6) . . ?
C28 C27 C29 110.9(6) . . ?
C24 C27 C29 110.3(6) . . ?
C30 C27 C29 105.8(5) . . ?
C32 C31 C36 120.0(3) . . ?
C32 C31 C37 119.8(3) . . ?
C36 C31 C37 120.1(3) . . ?
C31 C32 C33 120.4(3) . . ?
C32 C33 C34 119.6(3) . . ?
C32 C33 C38 120.2(3) . . ?
C34 C33 C38 120.0(3) . . ?
C35 C34 C33 120.2(3) . . ?
C34 C35 C36 120.0(3) . . ?
C34 C35 C39 120.0(3) . . ?
C36 C35 C39 119.7(3) . . ?
C35 C36 C31 119.9(3) . . ?
O4 C37 O5 125.3(3) . . ?
O4 C37 C31 117.5(3) . . ?
O5 C37 C31 117.2(3) . . ?
O7 C38 O6 125.5(3) . . ?
O7 C38 C33 117.1(3) . . ?
O6 C38 C33 117.5(3) . . ?
O8 C39 O9 125.2(3) . . ?
O8 C39 C35 117.4(3) . . ?
O9 C39 C35 117.4(3) . . ?

_refine_diff_density_max         1.392
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.073



