# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_eric612
_database_code_depnum_ccdc_archive 'CCDC 2251521'
loop_
_audit_author_name
_audit_author_address
'Glenn P. A. Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2023-03-24 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;
_audit_creation_date             2023-03-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C224 H204 Mg16 N24 O84 S16, 40[C3H7NO], 2[CH3OH]'
_chemical_formula_sum            'C346 H492 Mg16 N64 O126 S16'
_chemical_formula_weight         8465.93
_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'
Mg Mg 0.1719 0.1771 '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'
S S 0.3331 0.5567 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   20.535(2)
_cell_length_b                   20.545(2)
_cell_length_c                   28.071(3)
_cell_angle_alpha                93.156(4)
_cell_angle_beta                 95.625(5)
_cell_angle_gamma                112.500(4)
_cell_volume                     10834(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9546
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      59.13
_cell_measurement_theta_min      3.00
_shelx_estimated_absorpt_T_max   0.647
_shelx_estimated_absorpt_T_min   0.435
_exptl_absorpt_coefficient_mu    1.718
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.4994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1299 before and 0.0885 after correction.
The Ratio of minimum to maximum transmission is 0.6644.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4472
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 -2.00 0.1930
0.00 1.00 -3.00 0.1770
-1.00 1.00 -3.00 0.2100
1.00 0.00 0.00 0.1970
-3.00 0.00 -1.00 0.1570
-1.00 0.00 0.00 0.1590
3.00 0.00 -1.00 0.1940
0.00 -1.00 -2.00 0.1560
-2.00 0.00 1.00 0.1490
2.00 -2.00 -3.00 0.2720
0.00 -3.00 -1.00 0.1840
1.00 -3.00 0.00 0.2460
0.00 3.00 -1.00 0.2090
0.00 -3.00 1.00 0.1970
1.00 -3.00 1.00 0.2360
0.00 -2.00 1.00 0.1960
-3.00 1.00 1.00 0.2310
1.00 -3.00 3.00 0.2090
-3.00 2.00 -1.00 0.2840
1.00 -2.00 3.00 0.2030
3.00 -1.00 0.00 0.2520
2.00 -1.00 2.00 0.2250
0.00 0.00 -1.00 0.1390
0.00 0.00 1.00 0.0440
0.00 1.00 3.00 0.1280
2.00 -1.00 -3.00 0.2470
3.00 1.00 1.00 0.2080
3.00 2.00 3.00 0.2000
2.00 3.00 0.00 0.2250
0.00 2.00 -1.00 0.2140
2.00 0.00 -3.00 0.2070
1.00 0.00 -2.00 0.1980

_exptl_crystal_size_max          0.582
_exptl_crystal_size_mid          0.393
_exptl_crystal_size_min          0.278
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            128812
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        59.223
_diffrn_reflns_theta_max         59.223
_diffrn_reflns_theta_min         1.589
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker Venture Photon'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                26059
_reflns_number_total             30347
_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 (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.571
_refine_diff_density_min         -1.621
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1605
_refine_ls_number_reflns         30347
_refine_ls_number_restraints     3134
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.1267
_refine_ls_restrained_S_all      1.051
_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)+(0.1953P)²+87.9168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3420
_refine_ls_wR_factor_ref         0.3535
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-H1
 0.98 with sigma of 0.02
 O2-H2
 0.98 with sigma of 0.02
 H1-Mg1 \\sim H1-Mg2 \\sim H1-Mg3 \\sim H1-Mg4
 with sigma of 0.02
 H2-Mg5 \\sim H2-Mg6 \\sim H2-Mg7 \\sim H2-Mg8
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5.a Free rotating group:
 C4(C7,C8,C9,C10), C4(C7,C8,C9,C10), N1(N2,N3), N1(N2,N3), C4(C7,C8,C9,C10),
 C4(C7,C8,C9,C10)
5.b Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C8(H8A,H8B,H8C),
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C), C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C),
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,
 H10C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C3(H3), C5(H5), C3(H3), C5(H5), C2(H2), C4(H4), C6(H6),
 C2(H2), C4(H4), C6(H6), C3(H3), C5(H5), C3(H3), C5(H5), C3(H3), C5(H5), C3(H3),
  C5(H5), C2(H2), C4(H4), C6(H6), C2(H2), C4(H4), C6(H6), C3(H3), C5(H5)
;
_atom_sites_solution_hydrogens   mixed
_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
Mg1 Mg 0.46440(11) 0.62480(11) 0.76134(7) 0.0234(4) Uani 1 1 d D . . . .
Mg2 Mg 0.50452(11) 0.76548(11) 0.71876(7) 0.0265(5) Uani 1 1 d D U . . .
Mg3 Mg 0.34959(11) 0.70857(11) 0.67254(7) 0.0281(5) Uani 1 1 d D . . . .
Mg4 Mg 0.30890(11) 0.56954(11) 0.71867(7) 0.0265(5) Uani 1 1 d D U . . .
Mg5 Mg 0.26452(11) 0.69865(11) 0.39300(7) 0.0235(4) Uani 1 1 d D . . . .
Mg6 Mg 0.38612(11) 0.74791(11) 0.33266(7) 0.0230(4) Uani 1 1 d D . . . .
Mg7 Mg 0.31749(10) 0.60496(10) 0.27398(7) 0.0231(4) Uani 1 1 d D U . . .
Mg8 Mg 0.19425(10) 0.55571(11) 0.33270(7) 0.0226(4) Uani 1 1 d D . . . .
O1 O 0.4136(2) 0.6551(2) 0.70144(15) 0.0249(9) Uani 1 1 d D . . . .
O2 O 0.3056(2) 0.6413(2) 0.34550(15) 0.0239(9) Uani 1 1 d D . . . .
H1 H 0.4247(7) 0.6342(8) 0.6735(7) 0.032(19) Uiso 1 1 d D . . . .
H2 H 0.3324(8) 0.6215(7) 0.3672(6) 0.13(5) Uiso 1 1 d D . . . .
S1_1 S 0.48832(8) 0.63927(8) 0.87252(6) 0.0262(4) Uani 1 1 d . U . . .
O1_1 O 0.3667(2) 0.6006(2) 0.78780(15) 0.0260(9) Uani 1 1 d . U . . .
O2_1 O 0.5023(2) 0.6105(2) 0.82825(16) 0.0270(9) Uani 1 1 d . U . . .
O3_1 O 0.5194(2) 0.6239(2) 0.91624(16) 0.0312(10) Uani 1 1 d . U . . .
C1_1 C 0.3474(3) 0.5952(3) 0.8310(2) 0.0263(11) Uani 1 1 d . U . . .
C2_1 C 0.2751(3) 0.5754(4) 0.8402(2) 0.0293(11) Uani 1 1 d . U . . .
C3_1 C 0.2573(4) 0.5741(4) 0.8858(3) 0.0401(14) Uani 1 1 d . U . . .
H3_1 H 0.208619 0.561068 0.889703 0.048 Uiso 1 1 calc R U . . .
C4_1 C 0.3068(4) 0.5910(4) 0.92723(18) 0.0484(14) Uani 1 1 d G U . . .
C7_1 C 0.2848(3) 0.5895(3) 0.97805(17) 0.0700(19) Uani 1 1 d G U . . .
C8_1 C 0.2482(6) 0.5122(4) 0.9890(3) 0.116(4) Uani 1 1 d G U . . .
H8A_1 H 0.234141 0.511252 1.021409 0.174 Uiso 1 1 calc R U . . .
H8B_1 H 0.205941 0.487763 0.965437 0.174 Uiso 1 1 calc R U . . .
H8C_1 H 0.281232 0.488391 0.987145 0.174 Uiso 1 1 calc R U . . .
C9_1 C 0.3511(4) 0.6279(6) 1.0151(2) 0.115(4) Uani 1 1 d G U . . .
H9A_1 H 0.337007 0.626952 1.047460 0.172 Uiso 1 1 calc R U . . .
H9B_1 H 0.384193 0.604214 1.013212 0.172 Uiso 1 1 calc R U . . .
H9C_1 H 0.374316 0.677196 1.008078 0.172 Uiso 1 1 calc R U . . .
C10_1 C 0.2328(5) 0.6268(6) 0.9810(3) 0.103(3) Uani 1 1 d G U . . .
H10A_1 H 0.218742 0.625831 1.013360 0.154 Uiso 1 1 calc R U . . .
H10B_1 H 0.256094 0.676062 0.973984 0.154 Uiso 1 1 calc R U . . .
H10C_1 H 0.190578 0.602340 0.957384 0.154 Uiso 1 1 calc R U . . .
C5_1 C 0.3761(4) 0.6074(4) 0.9192(3) 0.0367(13) Uani 1 1 d . U . . .
H5_1 H 0.411569 0.618009 0.946189 0.044 Uiso 1 1 calc R U . . .
C6_1 C 0.3968(3) 0.6091(4) 0.8727(2) 0.0286(11) Uani 1 1 d . U . . .
S1_2 S 0.54705(9) 0.89624(9) 0.79266(6) 0.0308(4) Uani 1 1 d . U . . .
O1_2 O 0.4979(2) 0.7313(2) 0.78761(15) 0.0261(9) Uani 1 1 d . U . . .
O2_2 O 0.5658(2) 0.8654(2) 0.75160(16) 0.0304(9) Uani 1 1 d . U . . .
O3_2 O 0.5969(3) 0.9654(2) 0.81263(17) 0.0366(11) Uani 1 1 d . U . . .
C1_2 C 0.5166(3) 0.7659(3) 0.8309(2) 0.0258(11) Uani 1 1 d . U . . .
C2_2 C 0.5175(4) 0.7328(4) 0.8736(2) 0.0292(11) Uani 1 1 d . U . . .
C3_2 C 0.5336(4) 0.7681(4) 0.9190(3) 0.0405(14) Uani 1 1 d . U . . .
H3_2 H 0.532784 0.741904 0.945973 0.049 Uiso 1 1 calc R U . . .
C4_2 C 0.5507(5) 0.8397(5) 0.9271(3) 0.0526(15) Uani 1 1 d . U . . .
C5_2 C 0.5527(4) 0.8746(4) 0.8852(3) 0.0424(14) Uani 1 1 d . U . . .
H5_2 H 0.563697 0.924042 0.888608 0.051 Uiso 1 1 calc R U . . .
C6_2 C 0.5396(4) 0.8412(4) 0.8400(2) 0.0321(12) Uani 1 1 d . U . . .
C7_2 C 0.5663(7) 0.8774(6) 0.9777(4) 0.079(2) Uani 1 1 d . U . . .
C8_2 C 0.5473(10) 0.8298(8) 1.0151(4) 0.119(4) Uani 1 1 d . U . . .
H8A_2 H 0.569963 0.795841 1.012322 0.178 Uiso 1 1 calc R U . . .
H8B_2 H 0.563468 0.857258 1.046697 0.178 Uiso 1 1 calc R U . . .
H8C_2 H 0.495546 0.804267 1.011387 0.178 Uiso 1 1 calc R U . . .
C9_2 C 0.5341(9) 0.9314(8) 0.9790(5) 0.115(4) Uani 1 1 d . U . . .
H9A_2 H 0.548835 0.961702 0.953006 0.172 Uiso 1 1 calc R U . . .
H9B_2 H 0.482124 0.907427 0.974722 0.172 Uiso 1 1 calc R U . . .
H9C_2 H 0.550046 0.960418 1.010032 0.172 Uiso 1 1 calc R U . . .
C10_2 C 0.6531(9) 0.9200(9) 0.9877(5) 0.132(4) Uani 1 1 d . U . . .
H10A_2 H 0.668703 0.953046 0.963291 0.198 Uiso 1 1 calc R U . . .
H10B_2 H 0.666386 0.946486 1.019700 0.198 Uiso 1 1 calc R U . . .
H10C_2 H 0.675912 0.886061 0.986122 0.198 Uiso 1 1 calc R U . . .
S1_3 S 0.26781(10) 0.79947(10) 0.70203(7) 0.0390(4) Uani 1 1 d . U . . .
O1_3 O 0.4164(2) 0.7917(2) 0.72494(16) 0.0311(10) Uani 1 1 d . U . . .
O2_3 O 0.2879(3) 0.7655(3) 0.66185(18) 0.0388(11) Uani 1 1 d . U . . .
O3_3 O 0.2240(3) 0.8373(3) 0.6878(2) 0.0499(13) Uani 1 1 d . U . . .
C1_3 C 0.4083(4) 0.8458(4) 0.7455(2) 0.0303(11) Uani 1 1 d . U . . .
C2_3 C 0.4647(4) 0.9007(3) 0.7783(2) 0.0316(12) Uani 1 1 d . U . . .
C3_3 C 0.4554(4) 0.9583(4) 0.7982(3) 0.0401(14) Uani 1 1 d . U . . .
H3_3 H 0.494658 0.992954 0.818276 0.048 Uiso 1 1 calc R U . . .
C4_3 C 0.3933(4) 0.9702(3) 0.7915(3) 0.0567(15) Uani 1 1 d G U . . .
C7_3 C 0.3847(3) 1.0378(3) 0.8103(2) 0.080(2) Uani 1 1 d G U . . .
C8_3 C 0.4454(5) 1.0789(5) 0.8507(3) 0.111(4) Uani 1 1 d G U . . .
H8A_3 H 0.439831 1.121964 0.862698 0.167 Uiso 1 1 calc R U . . .
H8B_3 H 0.443818 1.049146 0.877059 0.167 Uiso 1 1 calc R U . . .
H8C_3 H 0.491075 1.091746 0.838187 0.167 Uiso 1 1 calc R U . . .
C9_3 C 0.3870(6) 1.0845(4) 0.7689(4) 0.114(4) Uani 1 1 d G U . . .
H9A_3 H 0.381541 1.127616 0.780905 0.171 Uiso 1 1 calc R U . . .
H9B_3 H 0.432735 1.097378 0.756348 0.171 Uiso 1 1 calc R U . . .
H9C_3 H 0.348344 1.058371 0.743167 0.171 Uiso 1 1 calc R U . . .
C10_3 C 0.3129(4) 1.0176(5) 0.8300(4) 0.113(4) Uani 1 1 d G U . . .
H10A_3 H 0.307419 1.060729 0.842012 0.170 Uiso 1 1 calc R U . . .
H10B_3 H 0.274202 0.991470 0.804287 0.170 Uiso 1 1 calc R U . . .
H10C_3 H 0.311400 0.987903 0.856358 0.170 Uiso 1 1 calc R U . . .
C5_3 C 0.3371(4) 0.9182(4) 0.7602(3) 0.0446(14) Uani 1 1 d . U . . .
H5_3 H 0.292994 0.923343 0.754499 0.054 Uiso 1 1 calc R U . . .
C6_3 C 0.3441(4) 0.8597(4) 0.7375(3) 0.0365(12) Uani 1 1 d . U . . .
O1_5 O 0.2865(3) 0.6354(3) 0.61849(16) 0.0355(10) Uani 1 1 d . U . . .
O2_5 O 0.2559(3) 0.5351(3) 0.65291(18) 0.0494(12) Uani 1 1 d . U . . .
O3_5 O 0.2323(2) 0.6298(2) 0.44295(15) 0.0308(10) Uani 1 1 d . U . . .
O4_5 O 0.1813(3) 0.5266(3) 0.39933(17) 0.0386(11) Uani 1 1 d . U . . .
N1_5 N 0.0798(9) 0.3555(7) 0.5173(4) 0.152(3) Uani 1 1 d G U . . .
N2_5 N 0.0566(9) 0.3264(6) 0.5534(4) 0.185(4) Uani 1 1 d G U . . .
N3_5 N 0.0408(13) 0.3067(10) 0.5891(5) 0.242(7) Uani 1 1 d G U . . .
C1_5 C 0.2559(5) 0.5705(4) 0.6171(3) 0.0460(14) Uani 1 1 d . U . . .
C2_5 C 0.2248(5) 0.5642(4) 0.5281(3) 0.0509(17) Uani 1 1 d . U . . .
H2_5 H 0.251860 0.613778 0.529997 0.061 Uiso 1 1 calc R U . . .
C3_5 C 0.2177(6) 0.5309(5) 0.5697(3) 0.0636(18) Uani 1 1 d . U . . .
C4_5 C 0.1690(7) 0.4590(6) 0.5682(4) 0.090(2) Uani 1 1 d . U . . .
H4_5 H 0.162105 0.435451 0.596683 0.108 Uiso 1 1 calc R U . . .
C5_5 C 0.1311(9) 0.4237(7) 0.5231(5) 0.108(2) Uani 1 1 d . U . . .
C6_5 C 0.1466(7) 0.4570(6) 0.4812(4) 0.088(2) Uani 1 1 d . U . . .
H6_5 H 0.124696 0.431404 0.450816 0.105 Uiso 1 1 calc R U . . .
C7_5 C 0.1934(5) 0.5271(5) 0.4835(3) 0.0594(17) Uani 1 1 d . U . . .
C8_5 C 0.2037(4) 0.5643(4) 0.4386(2) 0.0376(13) Uani 1 1 d . U . . .
O1_6 O 0.3502(2) 0.7479(3) 0.44326(16) 0.0337(10) Uani 1 1 d . U . . .
O2_6 O 0.4386(3) 0.7848(3) 0.39889(17) 0.0398(11) Uani 1 1 d . U . . .
O3_6 O 0.4039(3) 0.7533(3) 0.61882(16) 0.0363(11) Uani 1 1 d . U . . .
O4_6 O 0.5164(3) 0.7948(3) 0.65267(18) 0.0461(12) Uani 1 1 d . U . . .
N1_6 N 0.6516(6) 0.9249(7) 0.5197(4) 0.139(3) Uani 1 1 d G U . . .
N2_6 N 0.6935(7) 0.9602(6) 0.5557(4) 0.166(4) Uani 1 1 d G U . . .
N3_6 N 0.7328(10) 0.9986(10) 0.5855(5) 0.219(6) Uani 1 1 d G U . . .
C1_6 C 0.4132(4) 0.7756(4) 0.4388(3) 0.0375(13) Uani 1 1 d . U . . .
C2_6 C 0.4441(4) 0.7840(5) 0.5279(3) 0.0476(16) Uani 1 1 d . U . . .
H2_6 H 0.395163 0.757962 0.529884 0.057 Uiso 1 1 calc R U . . .
C3_6 C 0.4658(4) 0.8016(5) 0.4841(3) 0.0541(16) Uani 1 1 d . U . . .
C4_6 C 0.5329(6) 0.8495(7) 0.4818(4) 0.083(2) Uani 1 1 d . U . . .
H4_6 H 0.546975 0.863577 0.451422 0.100 Uiso 1 1 calc R U . . .
C5_6 C 0.5820(7) 0.8786(8) 0.5240(5) 0.102(2) Uani 1 1 d . U . . .
C6_6 C 0.5604(6) 0.8562(7) 0.5690(4) 0.084(2) Uani 1 1 d . U . . .
H6_6 H 0.591503 0.876834 0.597926 0.101 Uiso 1 1 calc R U . . .
C7_6 C 0.4933(5) 0.8039(5) 0.5702(3) 0.0592(17) Uani 1 1 d . U . . .
C8_6 C 0.4690(4) 0.7828(4) 0.6173(3) 0.0446(14) Uani 1 1 d . U . . .
S1_7 S 0.17353(9) 0.78843(9) 0.39043(6) 0.0307(4) Uani 1 1 d . U . . .
O1_7 O 0.1703(2) 0.6448(2) 0.34586(15) 0.0262(9) Uani 1 1 d . U . . .
O2_7 O 0.2143(2) 0.7582(2) 0.42067(16) 0.0305(9) Uani 1 1 d . U . . .
O3_7 O 0.1419(3) 0.8288(3) 0.4160(2) 0.0460(13) Uani 1 1 d . U . . .
C1_7 C 0.1128(3) 0.6576(3) 0.3348(2) 0.0257(11) Uani 1 1 d . U . . .
C2_7 C 0.0517(3) 0.6111(4) 0.3045(2) 0.0295(11) Uani 1 1 d . U . . .
C3_7 C -0.0075(4) 0.6235(4) 0.2918(3) 0.0467(15) Uani 1 1 d . U . . .
H3_7 H -0.046507 0.588591 0.271639 0.056 Uiso 1 1 calc R U . . .
C4_7 C -0.1145(5) 0.6744(6) 0.2461(3) 0.122(4) Uani 1 1 d G U . . .
H4A_7 H -0.081068 0.699855 0.224390 0.182 Uiso 1 1 calc R U . . .
H4B_7 H -0.125452 0.623561 0.240597 0.182 Uiso 1 1 calc R U . . .
H4C_7 H -0.158342 0.682705 0.240044 0.182 Uiso 1 1 calc R U . . .
C7_7 C -0.0809(3) 0.7011(3) 0.2986(3) 0.083(2) Uani 1 1 d G U . . .
C8_7 C -0.1334(4) 0.6611(6) 0.3327(4) 0.122(4) Uani 1 1 d G U . . .
H8A_7 H -0.144304 0.610303 0.327164 0.183 Uiso 1 1 calc R U . . .
H8B_7 H -0.111985 0.678126 0.366138 0.183 Uiso 1 1 calc R U . . .
H8C_7 H -0.177205 0.669438 0.326602 0.183 Uiso 1 1 calc R U . . .
C9_7 C -0.0121(3) 0.6879(4) 0.3081(3) 0.0587(15) Uani 1 1 d G U . . .
C10_7 C -0.0636(5) 0.7809(4) 0.3073(4) 0.106(3) Uani 1 1 d G U . . .
H10A_7 H -0.030193 0.806297 0.285522 0.159 Uiso 1 1 calc R U . . .
H10B_7 H -0.107468 0.789222 0.301155 0.159 Uiso 1 1 calc R U . . .
H10C_7 H -0.042248 0.797911 0.340691 0.159 Uiso 1 1 calc R U . . .
C5_7 C 0.0457(4) 0.7342(4) 0.3398(3) 0.0450(15) Uani 1 1 d . U . . .
H5_7 H 0.043813 0.776695 0.353429 0.054 Uiso 1 1 calc R U . . .
C6_7 C 0.1066(4) 0.7204(4) 0.3524(3) 0.0332(12) Uani 1 1 d . U . . .
S1_8 S 0.39394(8) 0.87501(8) 0.27659(5) 0.0237(3) Uani 1 1 d . U . . .
O1_8 O 0.3019(2) 0.7764(2) 0.34558(15) 0.0262(9) Uani 1 1 d . U . . .
O2_8 O 0.4325(2) 0.8451(2) 0.30851(14) 0.0227(9) Uani 1 1 d . U . . .
O3_8 O 0.4341(3) 0.9436(2) 0.26270(17) 0.0368(11) Uani 1 1 d . U . . .
C1_8 C 0.2851(3) 0.8296(3) 0.3344(2) 0.0287(11) Uani 1 1 d . U . . .
C2_8 C 0.2293(4) 0.8442(4) 0.3521(3) 0.0334(12) Uani 1 1 d . U . . .
C3_8 C 0.2112(4) 0.8995(4) 0.3385(3) 0.0467(15) Uani 1 1 d . U . . .
H3_8 H 0.172138 0.905110 0.351032 0.056 Uiso 1 1 calc R U . . .
C4_8 C 0.2466(5) 0.9461(5) 0.3083(4) 0.0564(15) Uani 1 1 d . U . . .
C5_8 C 0.3033(4) 0.9363(4) 0.2918(3) 0.0470(15) Uani 1 1 d . U . . .
H5_8 H 0.330755 0.968751 0.271542 0.056 Uiso 1 1 calc R U . . .
C6_8 C 0.3221(4) 0.8796(4) 0.3040(2) 0.0316(12) Uani 1 1 d . U . . .
C7_8 C 0.2258(6) 1.0072(6) 0.2953(5) 0.085(2) Uani 1 1 d . U . . .
C8_8 C 0.1506(7) 0.9963(7) 0.3042(6) 0.106(3) Uani 1 1 d . U . . .
H8A_8 H 0.143660 0.983292 0.336934 0.159 Uiso 1 1 calc R U . . .
H8B_8 H 0.143345 1.040303 0.300390 0.159 Uiso 1 1 calc R U . . .
H8C_8 H 0.116387 0.958409 0.280991 0.159 Uiso 1 1 calc R U . . .
C9_8 C 0.2417(8) 1.0264(8) 0.2484(6) 0.109(3) Uani 1 1 d . U . . .
H9A_8 H 0.290814 1.032478 0.245399 0.164 Uiso 1 1 calc R U . . .
H9B_8 H 0.209195 0.989086 0.224173 0.164 Uiso 1 1 calc R U . . .
H9C_8 H 0.236153 1.070981 0.243572 0.164 Uiso 1 1 calc R U . . .
C10_8 C 0.2889(9) 1.0793(7) 0.3278(7) 0.122(4) Uani 1 1 d . U . . .
H10A_8 H 0.285650 1.074847 0.362157 0.184 Uiso 1 1 calc R U . . .
H10B_8 H 0.335984 1.082937 0.320907 0.184 Uiso 1 1 calc R U . . .
H10C_8 H 0.281643 1.121807 0.319200 0.184 Uiso 1 1 calc R U . . .
S1_9 S 0.27229(8) 0.61281(8) 0.16679(6) 0.0274(4) Uani 1 1 d . U . . .
O1_9 O 0.3387(2) 0.7107(2) 0.26212(15) 0.0261(9) Uani 1 1 d . U . . .
O2_9 O 0.3112(2) 0.5850(2) 0.20082(15) 0.0271(9) Uani 1 1 d . U . . .
O3_9 O 0.2733(2) 0.5944(3) 0.11669(17) 0.0358(11) Uani 1 1 d . U . . .
C1_9 C 0.3340(3) 0.7427(3) 0.2230(2) 0.0266(11) Uani 1 1 d . U . . .
C2_9 C 0.3561(3) 0.8163(3) 0.2239(2) 0.0279(11) Uani 1 1 d . U . . .
C3_9 C 0.3457(4) 0.8498(4) 0.1830(3) 0.0379(14) Uani 1 1 d . U . . .
H3_9 H 0.360425 0.899838 0.185837 0.046 Uiso 1 1 calc R U . . .
C4_9 C 0.3144(5) 0.8111(4) 0.1384(3) 0.0458(14) Uani 1 1 d . U . . .
C5_9 C 0.2959(4) 0.7390(4) 0.1366(3) 0.0395(14) Uani 1 1 d . U . . .
H5_9 H 0.275917 0.710921 0.106747 0.047 Uiso 1 1 calc R U . . .
C6_9 C 0.3055(4) 0.7062(4) 0.1767(2) 0.0304(12) Uani 1 1 d . U . . .
C7_9 C 0.3010(6) 0.8465(5) 0.0938(3) 0.0686(19) Uani 1 1 d . U . . .
C8_9 C 0.3777(8) 0.8970(7) 0.0819(5) 0.102(3) Uani 1 1 d . U . . .
H8A_9 H 0.404684 0.928573 0.110647 0.152 Uiso 1 1 calc R U . . .
H8B_9 H 0.403225 0.867988 0.071693 0.152 Uiso 1 1 calc R U . . .
H8C_9 H 0.372133 0.925200 0.055945 0.152 Uiso 1 1 calc R U . . .
C9_9 C 0.2736(7) 0.9038(6) 0.1067(4) 0.089(3) Uani 1 1 d . U . . .
H9A_9 H 0.305474 0.936436 0.133617 0.134 Uiso 1 1 calc R U . . .
H9B_9 H 0.271850 0.929943 0.078799 0.134 Uiso 1 1 calc R U . . .
H9C_9 H 0.225753 0.881646 0.116014 0.134 Uiso 1 1 calc R U . . .
C10_9 C 0.2562(9) 0.7977(7) 0.0548(4) 0.107(4) Uani 1 1 d . U . . .
H10A_9 H 0.275158 0.761719 0.047413 0.160 Uiso 1 1 calc R U . . .
H10B_9 H 0.208180 0.774704 0.063653 0.160 Uiso 1 1 calc R U . . .
H10C_9 H 0.254277 0.823000 0.026437 0.160 Uiso 1 1 calc R U . . .
S1_10 S 0.04802(8) 0.52903(9) 0.27737(6) 0.0275(4) Uani 1 1 d . U . . .
O1_10 O 0.2071(2) 0.5787(2) 0.26206(15) 0.0252(9) Uani 1 1 d . U . . .
O2_10 O 0.0888(2) 0.5016(2) 0.30878(15) 0.0268(9) Uani 1 1 d . U . . .
O3_10 O -0.0248(2) 0.4843(2) 0.26294(16) 0.0290(10) Uani 1 1 d . U . . .
C1_10 C 0.1631(3) 0.5716(3) 0.2243(2) 0.0261(11) Uani 1 1 d . U . . .
C2_10 C 0.1824(4) 0.5826(4) 0.1776(2) 0.0313(12) Uani 1 1 d . U . . .
C3_10 C 0.1363(4) 0.5795(4) 0.1364(3) 0.0377(14) Uani 1 1 d . U . . .
H3_10 H 0.154157 0.589841 0.106526 0.045 Uiso 1 1 calc R U . . .
C4_10 C 0.0640(4) 0.5612(4) 0.1395(3) 0.0432(14) Uani 1 1 d . U . . .
C5_10 C 0.0422(4) 0.5466(4) 0.1831(3) 0.0394(14) Uani 1 1 d . U . . .
H5_10 H -0.006551 0.534503 0.186323 0.047 Uiso 1 1 calc R U . . .
C6_10 C 0.0883(3) 0.5487(4) 0.2233(2) 0.0312(12) Uani 1 1 d . U . . .
C7_10 C 0.0120(5) 0.5571(6) 0.0945(3) 0.0572(17) Uani 1 1 d . U . . .
C8_10 C 0.0507(5) 0.5812(7) 0.0519(3) 0.076(3) Uani 1 1 d . U . . .
H8A_10 H 0.085319 0.630085 0.059566 0.114 Uiso 1 1 calc R U . . .
H8B_10 H 0.075467 0.550399 0.044083 0.114 Uiso 1 1 calc R U . . .
H8C_10 H 0.016536 0.578819 0.024206 0.114 Uiso 1 1 calc R U . . .
C9_10 C -0.0302(6) 0.6009(7) 0.1073(4) 0.074(2) Uani 1 1 d . U . . .
H9A_10 H 0.002136 0.650576 0.115145 0.112 Uiso 1 1 calc R U . . .
H9B_10 H -0.065354 0.596907 0.079806 0.112 Uiso 1 1 calc R U . . .
H9C_10 H -0.054615 0.583312 0.135071 0.112 Uiso 1 1 calc R U . . .
C10_10 C -0.0409(6) 0.4827(7) 0.0830(4) 0.082(3) Uani 1 1 d . U . . .
H10A_10 H -0.065976 0.467279 0.110885 0.123 Uiso 1 1 calc R U . . .
H10B_10 H -0.075120 0.480234 0.055371 0.123 Uiso 1 1 calc R U . . .
H10C_10 H -0.016189 0.451814 0.075248 0.123 Uiso 1 1 calc R U . . .
O1_11 O 0.3030(2) 0.5040(2) 0.28237(17) 0.0321(10) Uani 1 1 d . U . . .
O2_11 O 0.2080(3) 0.4641(3) 0.32049(19) 0.0399(11) Uani 1 1 d . U . . .
O3_11 O 0.4420(2) 0.3591(2) 0.26201(17) 0.0310(10) Uani 1 1 d . U . . .
O4_11 O 0.4061(3) 0.2526(3) 0.2853(2) 0.0437(12) Uani 1 1 d . U . . .
N1_11 N 0.1511(6) 0.1944(5) 0.3072(5) 0.104(2) Uani 1 1 d . U . . .
N2_11 N 0.0931(6) 0.1971(6) 0.3146(6) 0.117(3) Uani 1 1 d . U . . .
N3_11 N 0.0363(7) 0.1913(7) 0.3193(7) 0.141(4) Uani 1 1 d . U . . .
C1_11 C 0.2580(4) 0.4559(4) 0.3017(3) 0.0369(12) Uani 1 1 d . U . . .
C2_11 C 0.3219(4) 0.3776(4) 0.2881(3) 0.0423(14) Uani 1 1 d . U . . .
H2_11 H 0.361320 0.418034 0.282026 0.051 Uiso 1 1 calc R U . . .
C3_11 C 0.2616(4) 0.3857(4) 0.2987(3) 0.0491(14) Uani 1 1 d . U . . .
C4_11 C 0.2021(5) 0.3237(5) 0.3061(4) 0.0708(18) Uani 1 1 d . U . . .
H4_11 H 0.159980 0.327555 0.314609 0.085 Uiso 1 1 calc R U . . .
C5_11 C 0.2059(6) 0.2604(6) 0.3009(5) 0.0840(18) Uani 1 1 d . U . . .
C6_11 C 0.2705(5) 0.2534(5) 0.2919(4) 0.0716(18) Uani 1 1 d . U . . .
H6_11 H 0.273752 0.208439 0.289959 0.086 Uiso 1 1 calc R U . . .
C7_11 C 0.3274(5) 0.3138(4) 0.2861(4) 0.0518(14) Uani 1 1 d . U . . .
C8_11 C 0.3977(4) 0.3074(4) 0.2776(3) 0.0411(13) Uani 1 1 d . U . . .
O1_12 O 0.5592(2) 0.4774(2) 0.26137(17) 0.0323(10) Uani 1 1 d . U . . .
O2_12 O 0.6738(3) 0.5205(3) 0.2864(2) 0.0457(12) Uani 1 1 d . U . . .
O3_12 O 0.4204(2) 0.6215(2) 0.28255(17) 0.0320(9) Uani 1 1 d . U . . .
O4_12 O 0.4736(3) 0.7301(3) 0.3210(2) 0.0431(12) Uani 1 1 d . U . . .
N1_12 N 0.7385(6) 0.7851(6) 0.3075(5) 0.113(2) Uani 1 1 d . U . . .
N2_12 N 0.7393(6) 0.8456(7) 0.3145(6) 0.125(3) Uani 1 1 d . U . . .
N3_12 N 0.7467(7) 0.9039(7) 0.3199(7) 0.145(4) Uani 1 1 d . U . . .
C1_12 C 0.6162(4) 0.5265(4) 0.2793(3) 0.0427(13) Uani 1 1 d . U . . .
C2_12 C 0.5489(4) 0.6048(4) 0.2884(3) 0.0459(15) Uani 1 1 d . U . . .
H2_12 H 0.506246 0.563677 0.281419 0.055 Uiso 1 1 calc R U . . .
C3_12 C 0.6120(4) 0.5977(4) 0.2871(4) 0.0549(15) Uani 1 1 d . U . . .
C4_12 C 0.6740(5) 0.6588(5) 0.2926(5) 0.0731(19) Uani 1 1 d . U . . .
H4_12 H 0.718661 0.655326 0.291426 0.088 Uiso 1 1 calc R U . . .
C5_12 C 0.6707(6) 0.7250(6) 0.2999(5) 0.0840(19) Uani 1 1 d . U . . .
C6_12 C 0.6083(5) 0.7319(5) 0.3038(4) 0.0692(18) Uani 1 1 d . U . . .
H6_12 H 0.607022 0.777409 0.309220 0.083 Uiso 1 1 calc R U . . .
C7_12 C 0.5440(4) 0.6688(4) 0.2995(4) 0.0508(14) Uani 1 1 d . U . . .
C8_12 C 0.4754(4) 0.6736(4) 0.3019(3) 0.0418(13) Uani 1 1 d . U . . .
S1_4 S 0.20434(8) 0.55238(8) 0.79328(5) 0.0237(3) Uani 1 1 d . U . . .
O1_4 O 0.2852(2) 0.6604(2) 0.72495(16) 0.0294(9) Uani 1 1 d . U . . .
O2_4 O 0.2209(2) 0.5199(2) 0.75158(14) 0.0254(9) Uani 1 1 d . U . . .
O3_4 O 0.1411(2) 0.5084(3) 0.81299(17) 0.0342(11) Uani 1 1 d . U . . .
C1_4 C 0.2372(3) 0.6743(4) 0.7457(2) 0.0309(11) Uani 1 1 d . U . . .
C2_4 C 0.2215(4) 0.7335(4) 0.7384(3) 0.0370(12) Uani 1 1 d . U . . .
C3_4 C 0.1703(4) 0.7495(5) 0.7604(3) 0.0482(15) Uani 1 1 d . U . . .
H3_4 H 0.162538 0.790971 0.753481 0.058 Uiso 1 1 calc R U . . .
C4_4 C 0.1308(4) 0.7059(4) 0.7918(3) 0.0562(15) Uani 1 1 d G U . . .
C7_4 C 0.0678(3) 0.7206(3) 0.8079(2) 0.078(2) Uani 1 1 d G U . . .
C8_4 C 0.0933(5) 0.7990(3) 0.8273(4) 0.091(3) Uani 1 1 d G U . . .
H8A_4 H 0.112616 0.828938 0.801961 0.137 Uiso 1 1 calc R U . . .
H8B_4 H 0.053105 0.808344 0.837557 0.137 Uiso 1 1 calc R U . . .
H8C_4 H 0.130247 0.809645 0.854844 0.137 Uiso 1 1 calc R U . . .
C9_4 C 0.0097(4) 0.7039(7) 0.7647(4) 0.143(5) Uani 1 1 d G U . . .
H9A_4 H 0.029071 0.733804 0.739364 0.214 Uiso 1 1 calc R U . . .
H9B_4 H -0.006498 0.653934 0.752391 0.214 Uiso 1 1 calc R U . . .
H9C_4 H -0.030437 0.713219 0.774963 0.214 Uiso 1 1 calc R U . . .
C10_4 C 0.0374(6) 0.6736(5) 0.8478(4) 0.107(3) Uani 1 1 d G U . . .
H10A_4 H -0.002714 0.682978 0.858005 0.161 Uiso 1 1 calc R U . . .
H10B_4 H 0.021184 0.623674 0.835416 0.161 Uiso 1 1 calc R U . . .
H10C_4 H 0.074419 0.684242 0.875272 0.161 Uiso 1 1 calc R U . . .
C5_4 C 0.1438(4) 0.6450(4) 0.8001(3) 0.0423(14) Uani 1 1 d . U . . .
H5_4 H 0.116578 0.612894 0.820575 0.051 Uiso 1 1 calc R U . . .
C6_4 C 0.1954(4) 0.6309(4) 0.7789(2) 0.0318(12) Uani 1 1 d . U . . .


_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 2.138(5) . ?
Mg1 O1_1 2.096(5) . ?
Mg1 O2_1 2.042(5) . ?
Mg1 O1_2 2.091(5) . ?
Mg1 O3_11 2.004(5) 2_666 ?
Mg1 O1_12 2.015(5) 2_666 ?
Mg2 O1 2.307(5) . ?
Mg2 O1_2 2.092(5) . ?
Mg2 O2_2 2.058(5) . ?
Mg2 O1_3 2.097(5) . ?
Mg2 O4_6 1.991(5) . ?
Mg2 O4_11 2.021(5) 2_666 ?
Mg3 O1 2.142(5) . ?
Mg3 O1_3 2.120(5) . ?
Mg3 O2_3 2.039(5) . ?
Mg3 O1_5 2.028(5) . ?
Mg3 O3_6 2.015(5) . ?
Mg3 O1_4 2.105(5) . ?
Mg4 O1 2.314(5) . ?
Mg4 O1_1 2.101(5) . ?
Mg4 O2_5 1.991(5) . ?
Mg4 O2_12 2.013(5) 2_666 ?
Mg4 O1_4 2.105(5) . ?
Mg4 O2_4 2.045(5) . ?
Mg5 O2 2.165(5) . ?
Mg5 O3_5 2.023(5) . ?
Mg5 O1_6 2.025(5) . ?
Mg5 O1_7 2.102(5) . ?
Mg5 O2_7 2.045(5) . ?
Mg5 O1_8 2.100(5) . ?
Mg6 O2 2.257(5) . ?
Mg6 O2_6 2.004(5) . ?
Mg6 O1_8 2.084(5) . ?
Mg6 O2_8 2.042(4) . ?
Mg6 O1_9 2.083(5) . ?
Mg6 O4_12 2.019(5) . ?
Mg7 O2 2.172(5) . ?
Mg7 O1_9 2.098(5) . ?
Mg7 O2_9 2.054(5) . ?
Mg7 O1_10 2.106(5) . ?
Mg7 O1_11 2.010(5) . ?
Mg7 O3_12 1.996(5) . ?
Mg8 O2 2.268(5) . ?
Mg8 O4_5 2.006(5) . ?
Mg8 O1_7 2.093(5) . ?
Mg8 O1_10 2.082(4) . ?
Mg8 O2_10 2.041(5) . ?
Mg8 O2_11 2.023(5) . ?
O1 H1 0.96(2) . ?
O2 H2 0.99(2) . ?
S1_1 O2_1 1.447(5) . ?
S1_1 O3_1 1.434(5) . ?
S1_1 C6_1 1.740(7) . ?
S1_1 C2_2 1.778(7) . ?
O1_1 C1_1 1.311(8) . ?
C1_1 C2_1 1.435(9) . ?
C1_1 C6_1 1.411(9) . ?
C2_1 C3_1 1.365(10) . ?
C2_1 S1_4 1.761(6) . ?
C3_1 H3_1 0.9500 . ?
C3_1 C4_1 1.400(10) . ?
C4_1 C7_1 1.5370 . ?
C4_1 C5_1 1.376(10) . ?
C7_1 C8_1 1.5376 . ?
C7_1 C9_1 1.5386 . ?
C7_1 C10_1 1.5396 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
C5_1 H5_1 0.9500 . ?
C5_1 C6_1 1.409(10) . ?
S1_2 O2_2 1.440(5) . ?
S1_2 O3_2 1.439(5) . ?
S1_2 C6_2 1.772(7) . ?
S1_2 C2_3 1.738(7) . ?
O1_2 C1_2 1.317(8) . ?
C1_2 C2_2 1.413(9) . ?
C1_2 C6_2 1.435(10) . ?
C2_2 C3_2 1.376(10) . ?
C3_2 H3_2 0.9500 . ?
C3_2 C4_2 1.374(12) . ?
C4_2 C5_2 1.409(11) . ?
C4_2 C7_2 1.522(13) . ?
C5_2 H5_2 0.9500 . ?
C5_2 C6_2 1.358(10) . ?
C7_2 C8_2 1.452(17) . ?
C7_2 C9_2 1.495(19) . ?
C7_2 C10_2 1.64(2) . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
S1_3 O2_3 1.468(5) . ?
S1_3 O3_3 1.440(5) . ?
S1_3 C6_3 1.747(8) . ?
S1_3 C2_4 1.773(8) . ?
O1_3 C1_3 1.299(8) . ?
C1_3 C2_3 1.462(10) . ?
C1_3 C6_3 1.451(10) . ?
C2_3 C3_3 1.368(10) . ?
C3_3 H3_3 0.9500 . ?
C3_3 C4_3 1.385(10) . ?
C4_3 C7_3 1.5376 . ?
C4_3 C5_3 1.414(11) . ?
C7_3 C8_3 1.5386 . ?
C7_3 C9_3 1.5398 . ?
C7_3 C10_3 1.5389 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C10_3 H10A_3 0.9800 . ?
C10_3 H10B_3 0.9800 . ?
C10_3 H10C_3 0.9800 . ?
C5_3 H5_3 0.9500 . ?
C5_3 C6_3 1.392(11) . ?
O1_5 C1_5 1.235(9) . ?
O2_5 C1_5 1.271(9) . ?
O3_5 C8_5 1.237(9) . ?
O4_5 C8_5 1.250(9) . ?
N1_5 N2_5 1.2468 . ?
N1_5 C5_5 1.381(17) . ?
N2_5 N3_5 1.1322 . ?
C1_5 C3_5 1.495(12) . ?
C2_5 H2_5 0.9500 . ?
C2_5 C3_5 1.378(12) . ?
C2_5 C7_5 1.388(12) . ?
C3_5 C4_5 1.429(14) . ?
C4_5 H4_5 0.9500 . ?
C4_5 C5_5 1.419(16) . ?
C5_5 C6_5 1.394(16) . ?
C6_5 H6_5 0.9500 . ?
C6_5 C7_5 1.385(14) . ?
C7_5 C8_5 1.502(11) . ?
O1_6 C1_6 1.221(9) . ?
O2_6 C1_6 1.274(9) . ?
O3_6 C8_6 1.246(9) . ?
O4_6 C8_6 1.262(9) . ?
N1_6 N2_6 1.2472 . ?
N1_6 C5_6 1.404(16) . ?
N2_6 N3_6 1.1323 . ?
C1_6 C3_6 1.511(11) . ?
C2_6 H2_6 0.9500 . ?
C2_6 C3_6 1.370(11) . ?
C2_6 C7_6 1.412(12) . ?
C3_6 C4_6 1.364(13) . ?
C4_6 H4_6 0.9500 . ?
C4_6 C5_6 1.416(16) . ?
C5_6 C6_6 1.421(17) . ?
C6_6 H6_6 0.9500 . ?
C6_6 C7_6 1.391(14) . ?
C7_6 C8_6 1.485(11) . ?
S1_7 O2_7 1.458(5) . ?
S1_7 O3_7 1.435(5) . ?
S1_7 C6_7 1.750(7) . ?
S1_7 C2_8 1.776(7) . ?
O1_7 C1_7 1.317(8) . ?
C1_7 C2_7 1.412(10) . ?
C1_7 C6_7 1.410(10) . ?
C2_7 C3_7 1.355(10) . ?
C2_7 S1_10 1.782(7) . ?
C3_7 H3_7 0.9500 . ?
C3_7 C9_7 1.417(11) . ?
C4_7 H4A_7 0.9800 . ?
C4_7 H4B_7 0.9800 . ?
C4_7 H4C_7 0.9800 . ?
C4_7 C7_7 1.5390 . ?
C7_7 C8_7 1.5374 . ?
C7_7 C9_7 1.5379 . ?
C7_7 C10_7 1.5378 . ?
C8_7 H8A_7 0.9800 . ?
C8_7 H8B_7 0.9800 . ?
C8_7 H8C_7 0.9800 . ?
C9_7 C5_7 1.393(11) . ?
C10_7 H10A_7 0.9800 . ?
C10_7 H10B_7 0.9800 . ?
C10_7 H10C_7 0.9800 . ?
C5_7 H5_7 0.9500 . ?
C5_7 C6_7 1.402(10) . ?
S1_8 O2_8 1.450(4) . ?
S1_8 O3_8 1.432(5) . ?
S1_8 C6_8 1.760(7) . ?
S1_8 C2_9 1.763(7) . ?
O1_8 C1_8 1.309(8) . ?
C1_8 C2_8 1.418(10) . ?
C1_8 C6_8 1.410(10) . ?
C2_8 C3_8 1.383(10) . ?
C3_8 H3_8 0.9500 . ?
C3_8 C4_8 1.358(12) . ?
C4_8 C5_8 1.374(12) . ?
C4_8 C7_8 1.523(13) . ?
C5_8 H5_8 0.9500 . ?
C5_8 C6_8 1.409(10) . ?
C7_8 C8_8 1.522(17) . ?
C7_8 C9_8 1.426(19) . ?
C7_8 C10_8 1.69(2) . ?
C8_8 H8A_8 0.9800 . ?
C8_8 H8B_8 0.9800 . ?
C8_8 H8C_8 0.9800 . ?
C9_8 H9A_8 0.9800 . ?
C9_8 H9B_8 0.9800 . ?
C9_8 H9C_8 0.9800 . ?
C10_8 H10A_8 0.9800 . ?
C10_8 H10B_8 0.9800 . ?
C10_8 H10C_8 0.9800 . ?
S1_9 O2_9 1.463(5) . ?
S1_9 O3_9 1.440(5) . ?
S1_9 C6_9 1.768(7) . ?
S1_9 C2_10 1.773(7) . ?
O1_9 C1_9 1.325(8) . ?
C1_9 C2_9 1.399(9) . ?
C1_9 C6_9 1.414(9) . ?
C2_9 C3_9 1.410(10) . ?
C3_9 H3_9 0.9500 . ?
C3_9 C4_9 1.398(11) . ?
C4_9 C5_9 1.378(11) . ?
C4_9 C7_9 1.536(12) . ?
C5_9 H5_9 0.9500 . ?
C5_9 C6_9 1.379(10) . ?
C7_9 C8_9 1.599(17) . ?
C7_9 C9_9 1.527(16) . ?
C7_9 C10_9 1.426(15) . ?
C8_9 H8A_9 0.9800 . ?
C8_9 H8B_9 0.9800 . ?
C8_9 H8C_9 0.9800 . ?
C9_9 H9A_9 0.9800 . ?
C9_9 H9B_9 0.9800 . ?
C9_9 H9C_9 0.9800 . ?
C10_9 H10A_9 0.9800 . ?
C10_9 H10B_9 0.9800 . ?
C10_9 H10C_9 0.9800 . ?
S1_10 O2_10 1.439(5) . ?
S1_10 O3_10 1.425(4) . ?
S1_10 C6_10 1.792(7) . ?
O1_10 C1_10 1.287(8) . ?
C1_10 C2_10 1.410(9) . ?
C1_10 C6_10 1.421(9) . ?
C2_10 C3_10 1.404(10) . ?
C3_10 H3_10 0.9500 . ?
C3_10 C4_10 1.398(11) . ?
C4_10 C5_10 1.355(11) . ?
C4_10 C7_10 1.549(11) . ?
C5_10 H5_10 0.9500 . ?
C5_10 C6_10 1.387(10) . ?
C7_10 C8_10 1.502(13) . ?
C7_10 C9_10 1.519(15) . ?
C7_10 C10_10 1.492(15) . ?
C8_10 H8A_10 0.9800 . ?
C8_10 H8B_10 0.9800 . ?
C8_10 H8C_10 0.9800 . ?
C9_10 H9A_10 0.9800 . ?
C9_10 H9B_10 0.9800 . ?
C9_10 H9C_10 0.9800 . ?
C10_10 H10A_10 0.9800 . ?
C10_10 H10B_10 0.9800 . ?
C10_10 H10C_10 0.9800 . ?
O1_11 C1_11 1.258(8) . ?
O2_11 C1_11 1.261(8) . ?
O3_11 C8_11 1.241(9) . ?
O4_11 C8_11 1.228(9) . ?
N1_11 N2_11 1.251(15) . ?
N1_11 C5_11 1.427(14) . ?
N2_11 N3_11 1.148(15) . ?
C1_11 C3_11 1.470(11) . ?
C2_11 H2_11 0.9500 . ?
C2_11 C3_11 1.370(11) . ?
C2_11 C7_11 1.357(11) . ?
C3_11 C4_11 1.430(12) . ?
C4_11 H4_11 0.9500 . ?
C4_11 C5_11 1.332(15) . ?
C5_11 C6_11 1.432(15) . ?
C6_11 H6_11 0.9500 . ?
C6_11 C7_11 1.372(13) . ?
C7_11 C8_11 1.537(11) . ?
O1_12 C1_12 1.252(9) . ?
O2_12 C1_12 1.234(9) . ?
O3_12 C8_12 1.267(9) . ?
O4_12 C8_12 1.267(9) . ?
N1_12 N2_12 1.242(15) . ?
N1_12 C5_12 1.450(14) . ?
N2_12 N3_12 1.147(16) . ?
C1_12 C3_12 1.502(11) . ?
C2_12 H2_12 0.9500 . ?
C2_12 C3_12 1.362(11) . ?
C2_12 C7_12 1.378(11) . ?
C3_12 C4_12 1.392(13) . ?
C4_12 H4_12 0.9500 . ?
C4_12 C5_12 1.394(15) . ?
C5_12 C6_12 1.355(14) . ?
C6_12 H6_12 0.9500 . ?
C6_12 C7_12 1.443(12) . ?
C7_12 C8_12 1.457(11) . ?
S1_4 O2_4 1.448(4) . ?
S1_4 O3_4 1.452(5) . ?
S1_4 C6_4 1.756(7) . ?
O1_4 C1_4 1.304(8) . ?
C1_4 C2_4 1.393(10) . ?
C1_4 C6_4 1.437(10) . ?
C2_4 C3_4 1.402(11) . ?
C3_4 H3_4 0.9500 . ?
C3_4 C4_4 1.383(11) . ?
C4_4 C7_4 1.5385 . ?
C4_4 C5_4 1.402(11) . ?
C7_4 C8_4 1.5387 . ?
C7_4 C9_4 1.5390 . ?
C7_4 C10_4 1.5383 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 0.9800 . ?
C10_4 H10A_4 0.9800 . ?
C10_4 H10B_4 0.9800 . ?
C10_4 H10C_4 0.9800 . ?
C5_4 H5_4 0.9500 . ?
C5_4 C6_4 1.377(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
O1_1 Mg1 O1 83.79(17) . . ?
O2_1 Mg1 O1 165.5(2) . . ?
O2_1 Mg1 O1_1 86.28(18) . . ?
O2_1 Mg1 O1_2 85.87(18) . . ?
O1_2 Mg1 O1 83.86(17) . . ?
O1_2 Mg1 O1_1 91.13(18) . . ?
O3_11 Mg1 O1 99.65(19) 2_666 . ?
O3_11 Mg1 O1_1 175.4(2) 2_666 . ?
O3_11 Mg1 O2_1 90.9(2) 2_666 . ?
O3_11 Mg1 O1_2 92.21(19) 2_666 . ?
O3_11 Mg1 O1_12 83.97(19) 2_666 2_666 ?
O1_12 Mg1 O1 100.3(2) 2_666 . ?
O1_12 Mg1 O1_1 92.49(19) 2_666 . ?
O1_12 Mg1 O2_1 90.6(2) 2_666 . ?
O1_12 Mg1 O1_2 174.8(2) 2_666 . ?
O1_2 Mg2 O1 79.77(17) . . ?
O1_2 Mg2 O1_3 89.52(19) . . ?
O2_2 Mg2 O1 161.2(2) . . ?
O2_2 Mg2 O1_2 87.28(19) . . ?
O2_2 Mg2 O1_3 86.76(19) . . ?
O1_3 Mg2 O1 79.67(18) . . ?
O4_6 Mg2 O1 100.3(2) . . ?
O4_6 Mg2 O1_2 175.6(2) . . ?
O4_6 Mg2 O2_2 93.7(2) . . ?
O4_6 Mg2 O1_3 94.9(2) . . ?
O4_6 Mg2 O4_11 85.0(2) . 2_666 ?
O4_11 Mg2 O1 104.4(2) 2_666 . ?
O4_11 Mg2 O1_2 90.6(2) 2_666 . ?
O4_11 Mg2 O2_2 89.2(2) 2_666 . ?
O4_11 Mg2 O1_3 175.9(2) 2_666 . ?
O1_3 Mg3 O1 83.04(18) . . ?
O2_3 Mg3 O1 166.4(2) . . ?
O2_3 Mg3 O1_3 87.5(2) . . ?
O2_3 Mg3 O1_4 87.1(2) . . ?
O1_5 Mg3 O1 100.6(2) . . ?
O1_5 Mg3 O1_3 175.1(2) . . ?
O1_5 Mg3 O2_3 89.5(2) . . ?
O1_5 Mg3 O1_4 93.4(2) . . ?
O3_6 Mg3 O1 100.5(2) . . ?
O3_6 Mg3 O1_3 93.0(2) . . ?
O3_6 Mg3 O2_3 89.7(2) . . ?
O3_6 Mg3 O1_5 83.2(2) . . ?
O3_6 Mg3 O1_4 175.3(2) . . ?
O1_4 Mg3 O1 83.22(18) . . ?
O1_4 Mg3 O1_3 90.26(19) . . ?
O1_1 Mg4 O1 79.47(17) . . ?
O1_1 Mg4 O1_4 88.81(18) . . ?
O2_5 Mg4 O1 101.0(2) . . ?
O2_5 Mg4 O1_1 176.5(2) . . ?
O2_5 Mg4 O2_12 84.7(2) . 2_666 ?
O2_5 Mg4 O1_4 94.7(2) . . ?
O2_5 Mg4 O2_4 93.2(2) . . ?
O2_12 Mg4 O1 103.9(2) 2_666 . ?
O2_12 Mg4 O1_1 91.8(2) 2_666 . ?
O2_12 Mg4 O1_4 176.9(2) 2_666 . ?
O2_12 Mg4 O2_4 90.0(2) 2_666 . ?
O1_4 Mg4 O1 79.18(17) . . ?
O2_4 Mg4 O1 160.9(2) . . ?
O2_4 Mg4 O1_1 87.15(18) . . ?
O2_4 Mg4 O1_4 86.97(19) . . ?
O3_5 Mg5 O2 100.77(19) . . ?
O3_5 Mg5 O1_6 83.39(19) . . ?
O3_5 Mg5 O1_7 92.35(19) . . ?
O3_5 Mg5 O2_7 90.7(2) . . ?
O3_5 Mg5 O1_8 175.5(2) . . ?
O1_6 Mg5 O2 101.10(19) . . ?
O1_6 Mg5 O1_7 175.0(2) . . ?
O1_6 Mg5 O2_7 90.5(2) . . ?
O1_6 Mg5 O1_8 92.85(19) . . ?
O1_7 Mg5 O2 82.32(17) . . ?
O2_7 Mg5 O2 164.5(2) . . ?
O2_7 Mg5 O1_7 86.87(19) . . ?
O2_7 Mg5 O1_8 86.91(19) . . ?
O1_8 Mg5 O2 82.30(17) . . ?
O1_8 Mg5 O1_7 91.28(18) . . ?
O2_6 Mg6 O2 101.7(2) . . ?
O2_6 Mg6 O1_8 93.9(2) . . ?
O2_6 Mg6 O2_8 91.4(2) . . ?
O2_6 Mg6 O1_9 175.8(2) . . ?
O2_6 Mg6 O4_12 83.8(2) . . ?
O1_8 Mg6 O2 80.45(17) . . ?
O2_8 Mg6 O2 162.44(19) . . ?
O2_8 Mg6 O1_8 87.08(18) . . ?
O2_8 Mg6 O1_9 87.04(18) . . ?
O1_9 Mg6 O2 80.67(17) . . ?
O1_9 Mg6 O1_8 89.88(18) . . ?
O4_12 Mg6 O2 104.8(2) . . ?
O4_12 Mg6 O1_8 174.6(2) . . ?
O4_12 Mg6 O2_8 88.1(2) . . ?
O4_12 Mg6 O1_9 92.3(2) . . ?
O1_9 Mg7 O2 82.37(17) . . ?
O1_9 Mg7 O1_10 91.31(18) . . ?
O2_9 Mg7 O2 164.29(19) . . ?
O2_9 Mg7 O1_9 86.92(18) . . ?
O2_9 Mg7 O1_10 86.18(18) . . ?
O1_10 Mg7 O2 82.62(17) . . ?
O1_11 Mg7 O2 100.93(19) . . ?
O1_11 Mg7 O1_9 175.7(2) . . ?
O1_11 Mg7 O2_9 90.4(2) . . ?
O1_11 Mg7 O1_10 91.83(19) . . ?
O3_12 Mg7 O2 100.76(19) . . ?
O3_12 Mg7 O1_9 92.76(19) . . ?
O3_12 Mg7 O2_9 91.17(19) . . ?
O3_12 Mg7 O1_10 175.0(2) . . ?
O3_12 Mg7 O1_11 83.97(19) . . ?
O4_5 Mg8 O2 100.97(19) . . ?
O4_5 Mg8 O1_7 93.8(2) . . ?
O4_5 Mg8 O1_10 176.0(2) . . ?
O4_5 Mg8 O2_10 92.1(2) . . ?
O4_5 Mg8 O2_11 84.3(2) . . ?
O1_7 Mg8 O2 80.07(17) . . ?
O1_10 Mg8 O2 80.87(17) . . ?
O1_10 Mg8 O1_7 90.10(18) . . ?
O2_10 Mg8 O2 162.11(19) . . ?
O2_10 Mg8 O1_7 87.00(18) . . ?
O2_10 Mg8 O1_10 86.88(18) . . ?
O2_11 Mg8 O2 105.0(2) . . ?
O2_11 Mg8 O1_7 174.8(2) . . ?
O2_11 Mg8 O1_10 91.7(2) . . ?
O2_11 Mg8 O2_10 88.2(2) . . ?
Mg1 O1 Mg2 86.03(17) . . ?
Mg1 O1 Mg3 150.9(2) . . ?
Mg1 O1 Mg4 86.07(16) . . ?
Mg1 O1 H1 105.1(8) . . ?
Mg2 O1 Mg4 150.4(2) . . ?
Mg2 O1 H1 105.2(8) . . ?
Mg3 O1 Mg2 86.72(17) . . ?
Mg3 O1 Mg4 86.43(17) . . ?
Mg3 O1 H1 104.1(8) . . ?
Mg4 O1 H1 104.4(8) . . ?
Mg5 O2 Mg6 86.66(17) . . ?
Mg5 O2 Mg7 151.3(2) . . ?
Mg5 O2 Mg8 86.93(16) . . ?
Mg5 O2 H2 104.7(8) . . ?
Mg6 O2 Mg8 151.3(2) . . ?
Mg6 O2 H2 104.7(8) . . ?
Mg7 O2 Mg6 86.25(16) . . ?
Mg7 O2 Mg8 86.08(16) . . ?
Mg7 O2 H2 104.0(8) . . ?
Mg8 O2 H2 104.0(8) . . ?
O2_1 S1_1 Mg1 33.28(17) . . ?
O2_1 S1_1 C6_1 108.8(3) . . ?
O2_1 S1_1 C2_2 109.8(3) . . ?
O3_1 S1_1 Mg1 149.4(2) . . ?
O3_1 S1_1 O2_1 116.1(3) . . ?
O3_1 S1_1 C6_1 108.8(3) . . ?
O3_1 S1_1 C2_2 108.0(3) . . ?
C6_1 S1_1 Mg1 89.2(2) . . ?
C6_1 S1_1 C2_2 104.7(3) . . ?
C2_2 S1_1 Mg1 90.2(2) . . ?
Mg1 O1_1 Mg4 92.86(18) . . ?
C1_1 O1_1 Mg1 133.7(4) . . ?
C1_1 O1_1 Mg4 132.6(4) . . ?
S1_1 O2_1 Mg1 123.8(3) . . ?
O1_1 C1_1 C2_1 123.5(6) . . ?
O1_1 C1_1 C6_1 122.2(6) . . ?
C6_1 C1_1 C2_1 114.3(6) . . ?
C1_1 C2_1 S1_4 122.0(5) . . ?
C3_1 C2_1 C1_1 121.9(6) . . ?
C3_1 C2_1 S1_4 116.1(5) . . ?
C2_1 C3_1 H3_1 118.2 . . ?
C2_1 C3_1 C4_1 123.6(6) . . ?
C4_1 C3_1 H3_1 118.2 . . ?
C3_1 C4_1 C7_1 122.1(5) . . ?
C5_1 C4_1 C3_1 115.4(5) . . ?
C5_1 C4_1 C7_1 122.5(5) . . ?
C4_1 C7_1 C8_1 109.5 . . ?
C4_1 C7_1 C9_1 109.5 . . ?
C4_1 C7_1 C10_1 109.5 . . ?
C8_1 C7_1 C9_1 109.5 . . ?
C8_1 C7_1 C10_1 109.4 . . ?
C9_1 C7_1 C10_1 109.4 . . ?
C7_1 C8_1 H8A_1 109.5 . . ?
C7_1 C8_1 H8B_1 109.5 . . ?
C7_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C7_1 C9_1 H9A_1 109.5 . . ?
C7_1 C9_1 H9B_1 109.5 . . ?
C7_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C7_1 C10_1 H10A_1 109.5 . . ?
C7_1 C10_1 H10B_1 109.5 . . ?
C7_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
C4_1 C5_1 H5_1 118.6 . . ?
C4_1 C5_1 C6_1 122.8(6) . . ?
C6_1 C5_1 H5_1 118.6 . . ?
C1_1 C6_1 S1_1 124.1(5) . . ?
C5_1 C6_1 S1_1 113.7(5) . . ?
C5_1 C6_1 C1_1 121.8(6) . . ?
O2_2 S1_2 Mg2 34.08(19) . . ?
O2_2 S1_2 C6_2 109.2(3) . . ?
O2_2 S1_2 C2_3 109.9(3) . . ?
O3_2 S1_2 Mg2 150.1(2) . . ?
O3_2 S1_2 O2_2 116.1(3) . . ?
O3_2 S1_2 C6_2 105.6(3) . . ?
O3_2 S1_2 C2_3 108.2(3) . . ?
C6_2 S1_2 Mg2 89.7(2) . . ?
C2_3 S1_2 Mg2 90.7(2) . . ?
C2_3 S1_2 C6_2 107.5(3) . . ?
Mg1 O1_2 Mg2 93.04(18) . . ?
C1_2 O1_2 Mg1 134.3(4) . . ?
C1_2 O1_2 Mg2 132.2(4) . . ?
S1_2 O2_2 Mg2 122.8(3) . . ?
O1_2 C1_2 C2_2 123.5(6) . . ?
O1_2 C1_2 C6_2 124.1(6) . . ?
C2_2 C1_2 C6_2 112.4(6) . . ?
C1_2 C2_2 S1_1 121.5(5) . . ?
C3_2 C2_2 S1_1 114.4(5) . . ?
C3_2 C2_2 C1_2 123.8(6) . . ?
C2_2 C3_2 H3_2 118.6 . . ?
C4_2 C3_2 C2_2 122.9(7) . . ?
C4_2 C3_2 H3_2 118.6 . . ?
C3_2 C4_2 C5_2 114.7(7) . . ?
C3_2 C4_2 C7_2 122.0(8) . . ?
C5_2 C4_2 C7_2 123.3(8) . . ?
C4_2 C5_2 H5_2 118.3 . . ?
C6_2 C5_2 C4_2 123.5(7) . . ?
C6_2 C5_2 H5_2 118.3 . . ?
C1_2 C6_2 S1_2 121.9(5) . . ?
C5_2 C6_2 S1_2 115.6(5) . . ?
C5_2 C6_2 C1_2 122.5(6) . . ?
C4_2 C7_2 C10_2 105.6(10) . . ?
C8_2 C7_2 C4_2 113.9(10) . . ?
C8_2 C7_2 C9_2 113.4(12) . . ?
C8_2 C7_2 C10_2 106.3(12) . . ?
C9_2 C7_2 C4_2 109.6(10) . . ?
C9_2 C7_2 C10_2 107.5(12) . . ?
C7_2 C8_2 H8A_2 109.5 . . ?
C7_2 C8_2 H8B_2 109.5 . . ?
C7_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C7_2 C9_2 H9A_2 109.5 . . ?
C7_2 C9_2 H9B_2 109.5 . . ?
C7_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C7_2 C10_2 H10A_2 109.5 . . ?
C7_2 C10_2 H10B_2 109.5 . . ?
C7_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
O2_3 S1_3 Mg3 34.10(19) . . ?
O2_3 S1_3 C6_3 109.8(3) . . ?
O2_3 S1_3 C2_4 108.6(3) . . ?
O3_3 S1_3 Mg3 148.7(3) . . ?
O3_3 S1_3 O2_3 114.6(3) . . ?
O3_3 S1_3 C6_3 107.3(3) . . ?
O3_3 S1_3 C2_4 108.5(3) . . ?
C6_3 S1_3 Mg3 90.6(2) . . ?
C6_3 S1_3 C2_4 107.8(4) . . ?
C2_4 S1_3 Mg3 89.2(2) . . ?
Mg2 O1_3 Mg3 92.94(19) . . ?
C1_3 O1_3 Mg2 133.7(4) . . ?
C1_3 O1_3 Mg3 132.2(4) . . ?
S1_3 O2_3 Mg3 122.1(3) . . ?
O1_3 C1_3 C2_3 122.8(6) . . ?
O1_3 C1_3 C6_3 124.2(6) . . ?
C6_3 C1_3 C2_3 113.0(6) . . ?
C1_3 C2_3 S1_2 121.3(5) . . ?
C3_3 C2_3 S1_2 117.3(6) . . ?
C3_3 C2_3 C1_3 121.5(7) . . ?
C2_3 C3_3 H3_3 117.4 . . ?
C2_3 C3_3 C4_3 125.3(7) . . ?
C4_3 C3_3 H3_3 117.4 . . ?
C3_3 C4_3 C7_3 125.3(6) . . ?
C3_3 C4_3 C5_3 115.2(6) . . ?
C5_3 C4_3 C7_3 119.2(5) . . ?
C4_3 C7_3 C8_3 109.5 . . ?
C4_3 C7_3 C9_3 109.5 . . ?
C4_3 C7_3 C10_3 109.5 . . ?
C8_3 C7_3 C9_3 109.5 . . ?
C8_3 C7_3 C10_3 109.4 . . ?
C10_3 C7_3 C9_3 109.5 . . ?
C7_3 C8_3 H8A_3 109.5 . . ?
C7_3 C8_3 H8B_3 109.5 . . ?
C7_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C7_3 C9_3 H9A_3 109.5 . . ?
C7_3 C9_3 H9B_3 109.5 . . ?
C7_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C7_3 C10_3 H10A_3 109.5 . . ?
C7_3 C10_3 H10B_3 109.5 . . ?
C7_3 C10_3 H10C_3 109.5 . . ?
H10A_3 C10_3 H10B_3 109.5 . . ?
H10A_3 C10_3 H10C_3 109.5 . . ?
H10B_3 C10_3 H10C_3 109.5 . . ?
C4_3 C5_3 H5_3 118.9 . . ?
C6_3 C5_3 C4_3 122.2(7) . . ?
C6_3 C5_3 H5_3 118.9 . . ?
C1_3 C6_3 S1_3 121.4(5) . . ?
C5_3 C6_3 S1_3 115.6(6) . . ?
C5_3 C6_3 C1_3 122.8(7) . . ?
C1_5 O1_5 Mg3 131.0(5) . . ?
C1_5 O2_5 Mg4 128.3(5) . . ?
C8_5 O3_5 Mg5 130.6(4) . . ?
C8_5 O4_5 Mg8 128.5(5) . . ?
N2_5 N1_5 C5_5 119.6(11) . . ?
N3_5 N2_5 N1_5 172.3 . . ?
O1_5 C1_5 O2_5 124.6(7) . . ?
O1_5 C1_5 C3_5 117.3(7) . . ?
O2_5 C1_5 C3_5 118.1(7) . . ?
C3_5 C2_5 H2_5 119.3 . . ?
C3_5 C2_5 C7_5 121.5(8) . . ?
C7_5 C2_5 H2_5 119.3 . . ?
C2_5 C3_5 C1_5 121.1(8) . . ?
C2_5 C3_5 C4_5 119.6(8) . . ?
C4_5 C3_5 C1_5 119.2(8) . . ?
C3_5 C4_5 H4_5 121.0 . . ?
C5_5 C4_5 C3_5 118.0(10) . . ?
C5_5 C4_5 H4_5 121.0 . . ?
N1_5 C5_5 C4_5 123.5(11) . . ?
N1_5 C5_5 C6_5 116.5(11) . . ?
C6_5 C5_5 C4_5 120.0(11) . . ?
C5_5 C6_5 H6_5 119.6 . . ?
C7_5 C6_5 C5_5 120.8(10) . . ?
C7_5 C6_5 H6_5 119.6 . . ?
C2_5 C7_5 C8_5 120.4(8) . . ?
C6_5 C7_5 C2_5 119.3(8) . . ?
C6_5 C7_5 C8_5 120.0(8) . . ?
O3_5 C8_5 O4_5 124.7(6) . . ?
O3_5 C8_5 C7_5 118.2(7) . . ?
O4_5 C8_5 C7_5 117.1(7) . . ?
C1_6 O1_6 Mg5 130.2(5) . . ?
C1_6 O2_6 Mg6 127.5(5) . . ?
C8_6 O3_6 Mg3 130.8(5) . . ?
C8_6 O4_6 Mg2 128.4(5) . . ?
N2_6 N1_6 C5_6 121.2(12) . . ?
N3_6 N2_6 N1_6 172.2 . . ?
O1_6 C1_6 O2_6 125.3(7) . . ?
O1_6 C1_6 C3_6 117.7(6) . . ?
O2_6 C1_6 C3_6 116.9(6) . . ?
C3_6 C2_6 H2_6 119.4 . . ?
C3_6 C2_6 C7_6 121.1(8) . . ?
C7_6 C2_6 H2_6 119.4 . . ?
C2_6 C3_6 C1_6 120.3(7) . . ?
C4_6 C3_6 C1_6 119.4(8) . . ?
C4_6 C3_6 C2_6 119.8(8) . . ?
C3_6 C4_6 H4_6 119.6 . . ?
C3_6 C4_6 C5_6 120.8(10) . . ?
C5_6 C4_6 H4_6 119.6 . . ?
N1_6 C5_6 C4_6 118.9(11) . . ?
N1_6 C5_6 C6_6 122.2(11) . . ?
C4_6 C5_6 C6_6 118.8(10) . . ?
C5_6 C6_6 H6_6 120.2 . . ?
C7_6 C6_6 C5_6 119.5(10) . . ?
C7_6 C6_6 H6_6 120.2 . . ?
C2_6 C7_6 C8_6 120.4(7) . . ?
C6_6 C7_6 C2_6 118.3(8) . . ?
C6_6 C7_6 C8_6 119.7(8) . . ?
O3_6 C8_6 O4_6 124.7(7) . . ?
O3_6 C8_6 C7_6 118.0(7) . . ?
O4_6 C8_6 C7_6 117.2(7) . . ?
O2_7 S1_7 Mg5 33.88(18) . . ?
O2_7 S1_7 C6_7 109.1(3) . . ?
O2_7 S1_7 C2_8 109.4(3) . . ?
O3_7 S1_7 Mg5 149.0(3) . . ?
O3_7 S1_7 O2_7 115.2(3) . . ?
O3_7 S1_7 C6_7 108.9(3) . . ?
O3_7 S1_7 C2_8 108.0(3) . . ?
C6_7 S1_7 Mg5 89.3(2) . . ?
C6_7 S1_7 C2_8 105.9(3) . . ?
C2_8 S1_7 Mg5 89.9(2) . . ?
Mg8 O1_7 Mg5 93.27(18) . . ?
C1_7 O1_7 Mg5 133.0(4) . . ?
C1_7 O1_7 Mg8 133.0(4) . . ?
S1_7 O2_7 Mg5 122.7(3) . . ?
O1_7 C1_7 C2_7 124.2(6) . . ?
O1_7 C1_7 C6_7 122.5(6) . . ?
C6_7 C1_7 C2_7 113.2(6) . . ?
C1_7 C2_7 S1_10 121.1(5) . . ?
C3_7 C2_7 C1_7 125.5(7) . . ?
C3_7 C2_7 S1_10 113.4(6) . . ?
C2_7 C3_7 H3_7 119.6 . . ?
C2_7 C3_7 C9_7 120.9(7) . . ?
C9_7 C3_7 H3_7 119.6 . . ?
H4A_7 C4_7 H4B_7 109.5 . . ?
H4A_7 C4_7 H4C_7 109.5 . . ?
H4B_7 C4_7 H4C_7 109.5 . . ?
C7_7 C4_7 H4A_7 109.5 . . ?
C7_7 C4_7 H4B_7 109.5 . . ?
C7_7 C4_7 H4C_7 109.5 . . ?
C8_7 C7_7 C4_7 109.4 . . ?
C8_7 C7_7 C9_7 109.5 . . ?
C8_7 C7_7 C10_7 109.5 . . ?
C9_7 C7_7 C4_7 109.4 . . ?
C10_7 C7_7 C4_7 109.4 . . ?
C10_7 C7_7 C9_7 109.5 . . ?
C7_7 C8_7 H8A_7 109.5 . . ?
C7_7 C8_7 H8B_7 109.5 . . ?
C7_7 C8_7 H8C_7 109.5 . . ?
H8A_7 C8_7 H8B_7 109.5 . . ?
H8A_7 C8_7 H8C_7 109.5 . . ?
H8B_7 C8_7 H8C_7 109.5 . . ?
C3_7 C9_7 C7_7 122.4(5) . . ?
C5_7 C9_7 C3_7 115.6(6) . . ?
C5_7 C9_7 C7_7 121.3(5) . . ?
C7_7 C10_7 H10A_7 109.5 . . ?
C7_7 C10_7 H10B_7 109.5 . . ?
C7_7 C10_7 H10C_7 109.5 . . ?
H10A_7 C10_7 H10B_7 109.5 . . ?
H10A_7 C10_7 H10C_7 109.5 . . ?
H10B_7 C10_7 H10C_7 109.5 . . ?
C9_7 C5_7 H5_7 118.8 . . ?
C9_7 C5_7 C6_7 122.5(7) . . ?
C6_7 C5_7 H5_7 118.8 . . ?
C1_7 C6_7 S1_7 124.0(5) . . ?
C5_7 C6_7 S1_7 113.8(6) . . ?
C5_7 C6_7 C1_7 122.3(7) . . ?
O2_8 S1_8 Mg6 33.73(17) . . ?
O2_8 S1_8 C6_8 108.8(3) . . ?
O2_8 S1_8 C2_9 108.8(3) . . ?
O3_8 S1_8 Mg6 150.1(2) . . ?
O3_8 S1_8 O2_8 116.3(3) . . ?
O3_8 S1_8 C6_8 108.3(3) . . ?
O3_8 S1_8 C2_9 108.2(3) . . ?
C6_8 S1_8 Mg6 89.2(2) . . ?
C6_8 S1_8 C2_9 106.0(3) . . ?
C2_9 S1_8 Mg6 89.1(2) . . ?
Mg6 O1_8 Mg5 92.99(18) . . ?
C1_8 O1_8 Mg5 133.0(4) . . ?
C1_8 O1_8 Mg6 133.2(4) . . ?
S1_8 O2_8 Mg6 123.1(3) . . ?
O1_8 C1_8 C2_8 124.2(6) . . ?
O1_8 C1_8 C6_8 123.2(6) . . ?
C6_8 C1_8 C2_8 112.7(6) . . ?
C1_8 C2_8 S1_7 121.7(5) . . ?
C3_8 C2_8 S1_7 115.2(6) . . ?
C3_8 C2_8 C1_8 123.0(7) . . ?
C2_8 C3_8 H3_8 118.3 . . ?
C4_8 C3_8 C2_8 123.3(8) . . ?
C4_8 C3_8 H3_8 118.3 . . ?
C3_8 C4_8 C5_8 116.1(7) . . ?
C3_8 C4_8 C7_8 121.4(9) . . ?
C5_8 C4_8 C7_8 122.5(9) . . ?
C4_8 C5_8 H5_8 119.0 . . ?
C4_8 C5_8 C6_8 122.1(8) . . ?
C6_8 C5_8 H5_8 119.0 . . ?
C1_8 C6_8 S1_8 122.9(5) . . ?
C5_8 C6_8 S1_8 114.3(5) . . ?
C5_8 C6_8 C1_8 122.8(7) . . ?
C4_8 C7_8 C10_8 104.5(10) . . ?
C8_8 C7_8 C4_8 113.5(9) . . ?
C8_8 C7_8 C10_8 113.3(12) . . ?
C9_8 C7_8 C4_8 111.6(11) . . ?
C9_8 C7_8 C8_8 114.2(12) . . ?
C9_8 C7_8 C10_8 98.3(11) . . ?
C7_8 C8_8 H8A_8 109.5 . . ?
C7_8 C8_8 H8B_8 109.5 . . ?
C7_8 C8_8 H8C_8 109.5 . . ?
H8A_8 C8_8 H8B_8 109.5 . . ?
H8A_8 C8_8 H8C_8 109.5 . . ?
H8B_8 C8_8 H8C_8 109.5 . . ?
C7_8 C9_8 H9A_8 109.5 . . ?
C7_8 C9_8 H9B_8 109.5 . . ?
C7_8 C9_8 H9C_8 109.5 . . ?
H9A_8 C9_8 H9B_8 109.5 . . ?
H9A_8 C9_8 H9C_8 109.5 . . ?
H9B_8 C9_8 H9C_8 109.5 . . ?
C7_8 C10_8 H10A_8 109.5 . . ?
C7_8 C10_8 H10B_8 109.5 . . ?
C7_8 C10_8 H10C_8 109.5 . . ?
H10A_8 C10_8 H10B_8 109.5 . . ?
H10A_8 C10_8 H10C_8 109.5 . . ?
H10B_8 C10_8 H10C_8 109.5 . . ?
O2_9 S1_9 Mg7 34.19(17) . . ?
O2_9 S1_9 C6_9 110.4(3) . . ?
O2_9 S1_9 C2_10 109.2(3) . . ?
O3_9 S1_9 Mg7 149.6(2) . . ?
O3_9 S1_9 O2_9 115.5(3) . . ?
O3_9 S1_9 C6_9 107.7(3) . . ?
O3_9 S1_9 C2_10 108.1(3) . . ?
C6_9 S1_9 Mg7 90.2(2) . . ?
C6_9 S1_9 C2_10 105.5(3) . . ?
C2_10 S1_9 Mg7 89.7(2) . . ?
Mg6 O1_9 Mg7 92.80(18) . . ?
C1_9 O1_9 Mg6 133.0(4) . . ?
C1_9 O1_9 Mg7 133.4(4) . . ?
S1_9 O2_9 Mg7 122.2(3) . . ?
O1_9 C1_9 C2_9 122.8(6) . . ?
O1_9 C1_9 C6_9 123.5(6) . . ?
C2_9 C1_9 C6_9 113.7(6) . . ?
C1_9 C2_9 S1_8 123.5(5) . . ?
C1_9 C2_9 C3_9 122.7(6) . . ?
C3_9 C2_9 S1_8 113.7(5) . . ?
C2_9 C3_9 H3_9 119.3 . . ?
C4_9 C3_9 C2_9 121.4(7) . . ?
C4_9 C3_9 H3_9 119.3 . . ?
C3_9 C4_9 C7_9 122.1(7) . . ?
C5_9 C4_9 C3_9 116.3(7) . . ?
C5_9 C4_9 C7_9 121.6(8) . . ?
C4_9 C5_9 H5_9 118.9 . . ?
C4_9 C5_9 C6_9 122.2(7) . . ?
C6_9 C5_9 H5_9 118.9 . . ?
C1_9 C6_9 S1_9 122.0(5) . . ?
C5_9 C6_9 S1_9 114.3(5) . . ?
C5_9 C6_9 C1_9 123.6(6) . . ?
C4_9 C7_9 C8_9 106.1(9) . . ?
C9_9 C7_9 C4_9 111.2(8) . . ?
C9_9 C7_9 C8_9 98.2(10) . . ?
C10_9 C7_9 C4_9 113.6(9) . . ?
C10_9 C7_9 C8_9 115.2(11) . . ?
C10_9 C7_9 C9_9 111.5(11) . . ?
C7_9 C8_9 H8A_9 109.5 . . ?
C7_9 C8_9 H8B_9 109.5 . . ?
C7_9 C8_9 H8C_9 109.5 . . ?
H8A_9 C8_9 H8B_9 109.5 . . ?
H8A_9 C8_9 H8C_9 109.5 . . ?
H8B_9 C8_9 H8C_9 109.5 . . ?
C7_9 C9_9 H9A_9 109.5 . . ?
C7_9 C9_9 H9B_9 109.5 . . ?
C7_9 C9_9 H9C_9 109.5 . . ?
H9A_9 C9_9 H9B_9 109.5 . . ?
H9A_9 C9_9 H9C_9 109.5 . . ?
H9B_9 C9_9 H9C_9 109.5 . . ?
C7_9 C10_9 H10A_9 109.5 . . ?
C7_9 C10_9 H10B_9 109.5 . . ?
C7_9 C10_9 H10C_9 109.5 . . ?
H10A_9 C10_9 H10B_9 109.5 . . ?
H10A_9 C10_9 H10C_9 109.5 . . ?
H10B_9 C10_9 H10C_9 109.5 . . ?
C2_7 S1_10 Mg8 90.2(2) . . ?
C2_7 S1_10 C6_10 106.1(3) . . ?
O2_10 S1_10 Mg8 33.65(18) . . ?
O2_10 S1_10 C2_7 109.8(3) . . ?
O2_10 S1_10 C6_10 109.0(3) . . ?
O3_10 S1_10 Mg8 150.5(2) . . ?
O3_10 S1_10 C2_7 108.1(3) . . ?
O3_10 S1_10 O2_10 116.8(3) . . ?
O3_10 S1_10 C6_10 106.5(3) . . ?
C6_10 S1_10 Mg8 89.6(2) . . ?
Mg8 O1_10 Mg7 92.70(18) . . ?
C1_10 O1_10 Mg7 133.6(4) . . ?
C1_10 O1_10 Mg8 133.2(4) . . ?
S1_10 O2_10 Mg8 123.4(3) . . ?
O1_10 C1_10 C2_10 124.4(6) . . ?
O1_10 C1_10 C6_10 125.0(6) . . ?
C2_10 C1_10 C6_10 110.5(6) . . ?
C1_10 C2_10 S1_9 121.7(5) . . ?
C3_10 C2_10 S1_9 112.3(5) . . ?
C3_10 C2_10 C1_10 125.6(6) . . ?
C2_10 C3_10 H3_10 120.2 . . ?
C4_10 C3_10 C2_10 119.7(7) . . ?
C4_10 C3_10 H3_10 120.2 . . ?
C3_10 C4_10 C7_10 120.7(7) . . ?
C5_10 C4_10 C3_10 116.9(7) . . ?
C5_10 C4_10 C7_10 122.4(7) . . ?
C4_10 C5_10 H5_10 118.7 . . ?
C4_10 C5_10 C6_10 122.6(7) . . ?
C6_10 C5_10 H5_10 118.7 . . ?
C1_10 C6_10 S1_10 120.6(5) . . ?
C5_10 C6_10 S1_10 114.8(5) . . ?
C5_10 C6_10 C1_10 124.3(6) . . ?
C8_10 C7_10 C4_10 111.4(7) . . ?
C8_10 C7_10 C9_10 112.3(9) . . ?
C9_10 C7_10 C4_10 108.1(7) . . ?
C10_10 C7_10 C4_10 109.1(8) . . ?
C10_10 C7_10 C8_10 109.8(9) . . ?
C10_10 C7_10 C9_10 106.0(9) . . ?
C7_10 C8_10 H8A_10 109.5 . . ?
C7_10 C8_10 H8B_10 109.5 . . ?
C7_10 C8_10 H8C_10 109.5 . . ?
H8A_10 C8_10 H8B_10 109.5 . . ?
H8A_10 C8_10 H8C_10 109.5 . . ?
H8B_10 C8_10 H8C_10 109.5 . . ?
C7_10 C9_10 H9A_10 109.5 . . ?
C7_10 C9_10 H9B_10 109.5 . . ?
C7_10 C9_10 H9C_10 109.5 . . ?
H9A_10 C9_10 H9B_10 109.5 . . ?
H9A_10 C9_10 H9C_10 109.5 . . ?
H9B_10 C9_10 H9C_10 109.5 . . ?
C7_10 C10_10 H10A_10 109.5 . . ?
C7_10 C10_10 H10B_10 109.5 . . ?
C7_10 C10_10 H10C_10 109.5 . . ?
H10A_10 C10_10 H10B_10 109.5 . . ?
H10A_10 C10_10 H10C_10 109.5 . . ?
H10B_10 C10_10 H10C_10 109.5 . . ?
C1_11 O1_11 Mg7 132.9(4) . . ?
C1_11 O2_11 Mg8 127.1(5) . . ?
C8_11 O3_11 Mg1 132.5(4) . 2_666 ?
C8_11 O4_11 Mg2 126.8(5) . 2_666 ?
N2_11 N1_11 C5_11 115.4(10) . . ?
N3_11 N2_11 N1_11 171.9(16) . . ?
O1_11 C1_11 O2_11 122.9(6) . . ?
O1_11 C1_11 C3_11 117.7(6) . . ?
O2_11 C1_11 C3_11 119.2(6) . . ?
C3_11 C2_11 H2_11 118.9 . . ?
C7_11 C2_11 H2_11 118.9 . . ?
C7_11 C2_11 C3_11 122.2(7) . . ?
C2_11 C3_11 C1_11 120.8(7) . . ?
C2_11 C3_11 C4_11 117.9(8) . . ?
C4_11 C3_11 C1_11 121.3(7) . . ?
C3_11 C4_11 H4_11 120.1 . . ?
C5_11 C4_11 C3_11 119.7(9) . . ?
C5_11 C4_11 H4_11 120.1 . . ?
N1_11 C5_11 C6_11 112.5(9) . . ?
C4_11 C5_11 N1_11 125.9(10) . . ?
C4_11 C5_11 C6_11 121.4(10) . . ?
C5_11 C6_11 H6_11 121.2 . . ?
C7_11 C6_11 C5_11 117.7(9) . . ?
C7_11 C6_11 H6_11 121.2 . . ?
C2_11 C7_11 C6_11 120.8(8) . . ?
C2_11 C7_11 C8_11 120.9(7) . . ?
C6_11 C7_11 C8_11 118.3(7) . . ?
O3_11 C8_11 C7_11 115.9(6) . . ?
O4_11 C8_11 O3_11 124.4(7) . . ?
O4_11 C8_11 C7_11 119.7(7) . . ?
C1_12 O1_12 Mg1 132.0(4) . 2_666 ?
C1_12 O2_12 Mg4 127.3(5) . 2_666 ?
C8_12 O3_12 Mg7 132.3(5) . . ?
C8_12 O4_12 Mg6 126.8(5) . . ?
N2_12 N1_12 C5_12 119.1(11) . . ?
N3_12 N2_12 N1_12 173.5(16) . . ?
O1_12 C1_12 C3_12 114.9(6) . . ?
O2_12 C1_12 O1_12 124.3(7) . . ?
O2_12 C1_12 C3_12 120.5(7) . . ?
C3_12 C2_12 H2_12 118.4 . . ?
C3_12 C2_12 C7_12 123.2(7) . . ?
C7_12 C2_12 H2_12 118.4 . . ?
C2_12 C3_12 C1_12 122.1(7) . . ?
C2_12 C3_12 C4_12 118.2(8) . . ?
C4_12 C3_12 C1_12 119.7(8) . . ?
C3_12 C4_12 H4_12 119.9 . . ?
C3_12 C4_12 C5_12 120.2(9) . . ?
C5_12 C4_12 H4_12 119.9 . . ?
C4_12 C5_12 N1_12 115.8(10) . . ?
C6_12 C5_12 N1_12 122.4(10) . . ?
C6_12 C5_12 C4_12 121.6(9) . . ?
C5_12 C6_12 H6_12 120.6 . . ?
C5_12 C6_12 C7_12 118.8(9) . . ?
C7_12 C6_12 H6_12 120.6 . . ?
C2_12 C7_12 C6_12 117.7(7) . . ?
C2_12 C7_12 C8_12 121.3(7) . . ?
C6_12 C7_12 C8_12 120.8(7) . . ?
O3_12 C8_12 C7_12 117.5(7) . . ?
O4_12 C8_12 O3_12 123.4(7) . . ?
O4_12 C8_12 C7_12 119.0(7) . . ?
C2_1 S1_4 Mg4 90.1(2) . . ?
O2_4 S1_4 Mg4 33.80(18) . . ?
O2_4 S1_4 C2_1 109.5(3) . . ?
O2_4 S1_4 O3_4 115.5(3) . . ?
O2_4 S1_4 C6_4 109.4(3) . . ?
O3_4 S1_4 Mg4 149.2(2) . . ?
O3_4 S1_4 C2_1 106.1(3) . . ?
O3_4 S1_4 C6_4 108.7(3) . . ?
C6_4 S1_4 Mg4 90.4(2) . . ?
C6_4 S1_4 C2_1 107.4(3) . . ?
Mg4 O1_4 Mg3 93.02(19) . . ?
C1_4 O1_4 Mg3 133.1(4) . . ?
C1_4 O1_4 Mg4 132.5(4) . . ?
S1_4 O2_4 Mg4 123.0(3) . . ?
O1_4 C1_4 C2_4 123.5(6) . . ?
O1_4 C1_4 C6_4 124.0(6) . . ?
C2_4 C1_4 C6_4 112.5(6) . . ?
C1_4 C2_4 S1_3 123.0(5) . . ?
C1_4 C2_4 C3_4 124.6(7) . . ?
C3_4 C2_4 S1_3 112.4(6) . . ?
C2_4 C3_4 H3_4 119.5 . . ?
C4_4 C3_4 C2_4 120.9(7) . . ?
C4_4 C3_4 H3_4 119.5 . . ?
C3_4 C4_4 C7_4 117.5(6) . . ?
C3_4 C4_4 C5_4 117.0(6) . . ?
C5_4 C4_4 C7_4 124.6(6) . . ?
C4_4 C7_4 C8_4 109.5 . . ?
C4_4 C7_4 C9_4 109.4 . . ?
C8_4 C7_4 C9_4 109.5 . . ?
C10_4 C7_4 C4_4 109.5 . . ?
C10_4 C7_4 C8_4 109.5 . . ?
C10_4 C7_4 C9_4 109.5 . . ?
C7_4 C8_4 H8A_4 109.5 . . ?
C7_4 C8_4 H8B_4 109.5 . . ?
C7_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C7_4 C9_4 H9A_4 109.5 . . ?
C7_4 C9_4 H9B_4 109.5 . . ?
C7_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C7_4 C10_4 H10A_4 109.5 . . ?
C7_4 C10_4 H10B_4 109.5 . . ?
C7_4 C10_4 H10C_4 109.5 . . ?
H10A_4 C10_4 H10B_4 109.5 . . ?
H10A_4 C10_4 H10C_4 109.5 . . ?
H10B_4 C10_4 H10C_4 109.5 . . ?
C4_4 C5_4 H5_4 119.4 . . ?
C6_4 C5_4 C4_4 121.2(7) . . ?
C6_4 C5_4 H5_4 119.4 . . ?
C1_4 C6_4 S1_4 121.2(5) . . ?
C5_4 C6_4 S1_4 114.9(6) . . ?
C5_4 C6_4 C1_4 123.8(7) . . ?

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
Mg1 S1_1 C6_1 C1_1 -4.9(6) . . . . ?
Mg1 S1_1 C6_1 C5_1 -177.8(5) . . . . ?
Mg1 S1_1 C2_2 C1_2 3.5(5) . . . . ?
Mg1 S1_1 C2_2 C3_2 177.4(5) . . . . ?
Mg1 O1_1 C1_1 C2_1 -178.0(5) . . . . ?
Mg1 O1_1 C1_1 C6_1 2.4(10) . . . . ?
Mg1 O1_2 C1_2 C2_2 -0.1(10) . . . . ?
Mg1 O1_2 C1_2 C6_2 178.6(5) . . . . ?
Mg1 O3_11 C8_11 O4_11 5.5(13) 2_666 . . . ?
Mg1 O3_11 C8_11 C7_11 -172.8(5) 2_666 . . . ?
Mg1 O1_12 C1_12 O2_12 1.0(13) 2_666 . . . ?
Mg1 O1_12 C1_12 C3_12 174.4(6) 2_666 . . . ?
Mg2 S1_2 C6_2 C1_2 -2.8(6) . . . . ?
Mg2 S1_2 C6_2 C5_2 -178.8(6) . . . . ?
Mg2 S1_2 C2_3 C1_3 6.2(5) . . . . ?
Mg2 S1_2 C2_3 C3_3 -172.7(6) . . . . ?
Mg2 O1_2 C1_2 C2_2 -170.2(5) . . . . ?
Mg2 O1_2 C1_2 C6_2 8.6(9) . . . . ?
Mg2 O1_3 C1_3 C2_3 -10.5(10) . . . . ?
Mg2 O1_3 C1_3 C6_3 167.3(5) . . . . ?
Mg2 O4_6 C8_6 O3_6 5.1(13) . . . . ?
Mg2 O4_6 C8_6 C7_6 -173.2(6) . . . . ?
Mg2 O4_11 C8_11 O3_11 6.4(12) 2_666 . . . ?
Mg2 O4_11 C8_11 C7_11 -175.4(6) 2_666 . . . ?
Mg3 S1_3 C6_3 C1_3 -7.0(6) . . . . ?
Mg3 S1_3 C6_3 C5_3 178.1(6) . . . . ?
Mg3 S1_3 C2_4 C1_4 5.6(6) . . . . ?
Mg3 S1_3 C2_4 C3_4 -177.1(6) . . . . ?
Mg3 O1_3 C1_3 C2_3 -174.6(5) . . . . ?
Mg3 O1_3 C1_3 C6_3 3.2(10) . . . . ?
Mg3 O1_5 C1_5 O2_5 3.4(13) . . . . ?
Mg3 O1_5 C1_5 C3_5 -175.1(6) . . . . ?
Mg3 O3_6 C8_6 O4_6 -4.9(13) . . . . ?
Mg3 O3_6 C8_6 C7_6 173.4(6) . . . . ?
Mg3 O1_4 C1_4 C2_4 -5.2(10) . . . . ?
Mg3 O1_4 C1_4 C6_4 175.6(5) . . . . ?
Mg4 O1_1 C1_1 C2_1 -11.6(9) . . . . ?
Mg4 O1_1 C1_1 C6_1 168.8(5) . . . . ?
Mg4 O2_5 C1_5 O1_5 -5.2(13) . . . . ?
Mg4 O2_5 C1_5 C3_5 173.4(7) . . . . ?
Mg4 O2_12 C1_12 O1_12 -9.9(13) 2_666 . . . ?
Mg4 O2_12 C1_12 C3_12 177.0(6) 2_666 . . . ?
Mg4 S1_4 C6_4 C1_4 -4.8(6) . . . . ?
Mg4 S1_4 C6_4 C5_4 172.5(6) . . . . ?
Mg4 O1_4 C1_4 C2_4 -167.7(5) . . . . ?
Mg4 O1_4 C1_4 C6_4 13.1(10) . . . . ?
Mg5 O3_5 C8_5 O4_5 -8.4(12) . . . . ?
Mg5 O3_5 C8_5 C7_5 173.0(6) . . . . ?
Mg5 O1_6 C1_6 O2_6 6.6(12) . . . . ?
Mg5 O1_6 C1_6 C3_6 -173.7(6) . . . . ?
Mg5 S1_7 C6_7 C1_7 -3.0(6) . . . . ?
Mg5 S1_7 C6_7 C5_7 178.2(6) . . . . ?
Mg5 S1_7 C2_8 C1_8 4.5(6) . . . . ?
Mg5 S1_7 C2_8 C3_8 -179.6(6) . . . . ?
Mg5 O1_7 C1_7 C2_7 -174.5(5) . . . . ?
Mg5 O1_7 C1_7 C6_7 5.5(9) . . . . ?
Mg5 O1_8 C1_8 C2_8 -4.2(10) . . . . ?
Mg5 O1_8 C1_8 C6_8 174.3(5) . . . . ?
Mg6 O2_6 C1_6 O1_6 -7.6(12) . . . . ?
Mg6 O2_6 C1_6 C3_6 172.7(6) . . . . ?
Mg6 S1_8 C6_8 C1_8 -4.9(6) . . . . ?
Mg6 S1_8 C6_8 C5_8 177.0(6) . . . . ?
Mg6 S1_8 C2_9 C1_9 2.9(6) . . . . ?
Mg6 S1_8 C2_9 C3_9 179.1(5) . . . . ?
Mg6 O1_8 C1_8 C2_8 -171.5(5) . . . . ?
Mg6 O1_8 C1_8 C6_8 6.9(10) . . . . ?
Mg6 O1_9 C1_9 C2_9 -8.3(9) . . . . ?
Mg6 O1_9 C1_9 C6_9 172.6(5) . . . . ?
Mg6 O4_12 C8_12 O3_12 7.7(12) . . . . ?
Mg6 O4_12 C8_12 C7_12 -175.9(6) . . . . ?
Mg7 S1_9 C6_9 C1_9 -3.2(6) . . . . ?
Mg7 S1_9 C6_9 C5_9 -178.3(5) . . . . ?
Mg7 S1_9 C2_10 C1_10 4.3(6) . . . . ?
Mg7 S1_9 C2_10 C3_10 177.5(5) . . . . ?
Mg7 O1_9 C1_9 C2_9 -175.6(4) . . . . ?
Mg7 O1_9 C1_9 C6_9 5.4(9) . . . . ?
Mg7 O1_10 C1_10 C2_10 -1.4(10) . . . . ?
Mg7 O1_10 C1_10 C6_10 175.6(5) . . . . ?
Mg7 O1_11 C1_11 O2_11 1.3(12) . . . . ?
Mg7 O1_11 C1_11 C3_11 176.7(6) . . . . ?
Mg7 O3_12 C8_12 O4_12 -0.3(12) . . . . ?
Mg7 O3_12 C8_12 C7_12 -176.8(6) . . . . ?
Mg8 O4_5 C8_5 O3_5 8.5(12) . . . . ?
Mg8 O4_5 C8_5 C7_5 -172.9(6) . . . . ?
Mg8 O1_7 C1_7 C2_7 -7.3(9) . . . . ?
Mg8 O1_7 C1_7 C6_7 172.8(5) . . . . ?
Mg8 S1_10 C6_10 C1_10 -4.2(6) . . . . ?
Mg8 S1_10 C6_10 C5_10 -177.9(6) . . . . ?
Mg8 O1_10 C1_10 C2_10 -171.8(5) . . . . ?
Mg8 O1_10 C1_10 C6_10 5.2(10) . . . . ?
Mg8 O2_11 C1_11 O1_11 -8.7(11) . . . . ?
Mg8 O2_11 C1_11 C3_11 176.0(6) . . . . ?
S1_1 C2_2 C3_2 C4_2 -174.0(7) . . . . ?
O1_1 C1_1 C2_1 C3_1 -176.3(7) . . . . ?
O1_1 C1_1 C2_1 S1_4 2.9(10) . . . . ?
O1_1 C1_1 C6_1 S1_1 3.7(10) . . . . ?
O1_1 C1_1 C6_1 C5_1 176.1(6) . . . . ?
O2_1 S1_1 C6_1 C1_1 -32.3(7) . . . . ?
O2_1 S1_1 C6_1 C5_1 154.8(5) . . . . ?
O2_1 S1_1 C2_2 C1_2 30.9(6) . . . . ?
O2_1 S1_1 C2_2 C3_2 -155.2(5) . . . . ?
O3_1 S1_1 O2_1 Mg1 -180.0(3) . . . . ?
O3_1 S1_1 C6_1 C1_1 -159.7(6) . . . . ?
O3_1 S1_1 C6_1 C5_1 27.4(6) . . . . ?
O3_1 S1_1 C2_2 C1_2 158.5(5) . . . . ?
O3_1 S1_1 C2_2 C3_2 -27.6(6) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.7(12) . . . . ?
C1_1 C2_1 S1_4 Mg4 2.9(6) . . . . ?
C1_1 C2_1 S1_4 O2_4 31.1(7) . . . . ?
C1_1 C2_1 S1_4 O3_4 156.3(6) . . . . ?
C1_1 C2_1 S1_4 C6_4 -87.6(6) . . . . ?
C2_1 C1_1 C6_1 S1_1 -176.0(5) . . . . ?
C2_1 C1_1 C6_1 C5_1 -3.6(10) . . . . ?
C2_1 C3_1 C4_1 C7_1 179.6(6) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.9(12) . . . . ?
C2_1 S1_4 O2_4 Mg4 -58.2(4) . . . . ?
C2_1 S1_4 C6_4 C1_4 85.4(6) . . . . ?
C2_1 S1_4 C6_4 C5_4 -97.3(6) . . . . ?
C3_1 C2_1 S1_4 Mg4 -177.9(6) . . . . ?
C3_1 C2_1 S1_4 O2_4 -149.7(6) . . . . ?
C3_1 C2_1 S1_4 O3_4 -24.5(7) . . . . ?
C3_1 C2_1 S1_4 C6_4 91.6(6) . . . . ?
C3_1 C4_1 C7_1 C8_1 74.1(8) . . . . ?
C3_1 C4_1 C7_1 C9_1 -165.8(8) . . . . ?
C3_1 C4_1 C7_1 C10_1 -45.8(8) . . . . ?
C3_1 C4_1 C5_1 C6_1 1.6(12) . . . . ?
C4_1 C5_1 C6_1 S1_1 174.3(6) . . . . ?
C4_1 C5_1 C6_1 C1_1 1.2(12) . . . . ?
C7_1 C4_1 C5_1 C6_1 -179.8(6) . . . . ?
C5_1 C4_1 C7_1 C8_1 -104.3(8) . . . . ?
C5_1 C4_1 C7_1 C9_1 15.8(8) . . . . ?
C5_1 C4_1 C7_1 C10_1 135.7(8) . . . . ?
C6_1 S1_1 O2_1 Mg1 57.0(4) . . . . ?
C6_1 S1_1 C2_2 C1_2 -85.7(6) . . . . ?
C6_1 S1_1 C2_2 C3_2 88.2(6) . . . . ?
C6_1 C1_1 C2_1 C3_1 3.3(10) . . . . ?
C6_1 C1_1 C2_1 S1_4 -177.5(5) . . . . ?
S1_2 C2_3 C3_3 C4_3 -178.9(7) . . . . ?
O1_2 C1_2 C2_2 S1_1 -3.4(9) . . . . ?
O1_2 C1_2 C2_2 C3_2 -176.7(6) . . . . ?
O1_2 C1_2 C6_2 S1_2 -1.5(10) . . . . ?
O1_2 C1_2 C6_2 C5_2 174.2(7) . . . . ?
O2_2 S1_2 C6_2 C1_2 -31.4(7) . . . . ?
O2_2 S1_2 C6_2 C5_2 152.7(6) . . . . ?
O2_2 S1_2 C2_3 C1_3 35.0(6) . . . . ?
O2_2 S1_2 C2_3 C3_3 -143.9(6) . . . . ?
O3_2 S1_2 O2_2 Mg2 177.6(3) . . . . ?
O3_2 S1_2 C6_2 C1_2 -156.8(6) . . . . ?
O3_2 S1_2 C6_2 C5_2 27.3(7) . . . . ?
O3_2 S1_2 C2_3 C1_3 162.6(5) . . . . ?
O3_2 S1_2 C2_3 C3_3 -16.3(7) . . . . ?
C1_2 C2_2 C3_2 C4_2 -0.2(12) . . . . ?
C2_2 S1_1 O2_1 Mg1 -57.1(4) . . . . ?
C2_2 S1_1 C6_1 C1_1 85.1(6) . . . . ?
C2_2 S1_1 C6_1 C5_1 -87.9(6) . . . . ?
C2_2 C1_2 C6_2 S1_2 177.5(5) . . . . ?
C2_2 C1_2 C6_2 C5_2 -6.9(10) . . . . ?
C2_2 C3_2 C4_2 C5_2 -1.8(13) . . . . ?
C2_2 C3_2 C4_2 C7_2 178.2(9) . . . . ?
C3_2 C4_2 C5_2 C6_2 -0.8(13) . . . . ?
C3_2 C4_2 C7_2 C8_2 -12.0(18) . . . . ?
C3_2 C4_2 C7_2 C9_2 -140.2(11) . . . . ?
C3_2 C4_2 C7_2 C10_2 104.3(12) . . . . ?
C4_2 C5_2 C6_2 S1_2 -178.6(7) . . . . ?
C4_2 C5_2 C6_2 C1_2 5.5(13) . . . . ?
C5_2 C4_2 C7_2 C8_2 168.0(12) . . . . ?
C5_2 C4_2 C7_2 C9_2 39.8(15) . . . . ?
C5_2 C4_2 C7_2 C10_2 -75.7(14) . . . . ?
C6_2 S1_2 O2_2 Mg2 58.5(4) . . . . ?
C6_2 S1_2 C2_3 C1_3 -83.8(6) . . . . ?
C6_2 S1_2 C2_3 C3_3 97.4(6) . . . . ?
C6_2 C1_2 C2_2 S1_1 177.7(5) . . . . ?
C6_2 C1_2 C2_2 C3_2 4.4(10) . . . . ?
C7_2 C4_2 C5_2 C6_2 179.2(9) . . . . ?
S1_3 C2_4 C3_4 C4_4 -177.1(7) . . . . ?
O1_3 C1_3 C2_3 S1_2 -1.0(9) . . . . ?
O1_3 C1_3 C2_3 C3_3 177.8(6) . . . . ?
O1_3 C1_3 C6_3 S1_3 5.2(10) . . . . ?
O1_3 C1_3 C6_3 C5_3 179.9(7) . . . . ?
O2_3 S1_3 C6_3 C1_3 -35.8(7) . . . . ?
O2_3 S1_3 C6_3 C5_3 149.2(6) . . . . ?
O2_3 S1_3 C2_4 C1_4 34.1(7) . . . . ?
O2_3 S1_3 C2_4 C3_4 -148.6(6) . . . . ?
O3_3 S1_3 O2_3 Mg3 -179.9(3) . . . . ?
O3_3 S1_3 C6_3 C1_3 -160.9(6) . . . . ?
O3_3 S1_3 C6_3 C5_3 24.1(7) . . . . ?
O3_3 S1_3 C2_4 C1_4 159.2(6) . . . . ?
O3_3 S1_3 C2_4 C3_4 -23.5(7) . . . . ?
C1_3 C2_3 C3_3 C4_3 2.2(12) . . . . ?
C2_3 S1_2 O2_2 Mg2 -59.2(4) . . . . ?
C2_3 S1_2 C6_2 C1_2 87.9(6) . . . . ?
C2_3 S1_2 C6_2 C5_2 -88.1(7) . . . . ?
C2_3 C1_3 C6_3 S1_3 -176.8(5) . . . . ?
C2_3 C1_3 C6_3 C5_3 -2.2(10) . . . . ?
C2_3 C3_3 C4_3 C7_3 -174.5(6) . . . . ?
C2_3 C3_3 C4_3 C5_3 -1.8(12) . . . . ?
C3_3 C4_3 C7_3 C8_3 -18.6(8) . . . . ?
C3_3 C4_3 C7_3 C9_3 101.5(8) . . . . ?
C3_3 C4_3 C7_3 C10_3 -138.5(8) . . . . ?
C3_3 C4_3 C5_3 C6_3 -0.7(12) . . . . ?
C4_3 C5_3 C6_3 S1_3 177.6(7) . . . . ?
C4_3 C5_3 C6_3 C1_3 2.7(13) . . . . ?
C7_3 C4_3 C5_3 C6_3 172.5(7) . . . . ?
C5_3 C4_3 C7_3 C8_3 169.0(8) . . . . ?
C5_3 C4_3 C7_3 C9_3 -70.9(8) . . . . ?
C5_3 C4_3 C7_3 C10_3 49.1(7) . . . . ?
C6_3 S1_3 O2_3 Mg3 59.3(4) . . . . ?
C6_3 S1_3 C2_4 C1_4 -84.8(7) . . . . ?
C6_3 S1_3 C2_4 C3_4 92.5(6) . . . . ?
C6_3 C1_3 C2_3 S1_2 -179.0(5) . . . . ?
C6_3 C1_3 C2_3 C3_3 -0.2(10) . . . . ?
O1_5 C1_5 C3_5 C2_5 9.0(15) . . . . ?
O1_5 C1_5 C3_5 C4_5 -166.2(11) . . . . ?
O2_5 C1_5 C3_5 C2_5 -169.7(9) . . . . ?
O2_5 C1_5 C3_5 C4_5 15.1(16) . . . . ?
N1_5 C5_5 C6_5 C7_5 175.3(16) . . . . ?
N2_5 N1_5 C5_5 C4_5 12(3) . . . . ?
N2_5 N1_5 C5_5 C6_5 -170.3(19) . . . . ?
C1_5 C3_5 C4_5 C5_5 177.3(13) . . . . ?
C2_5 C3_5 C4_5 C5_5 2(2) . . . . ?
C2_5 C7_5 C8_5 O3_5 -9.7(14) . . . . ?
C2_5 C7_5 C8_5 O4_5 171.6(9) . . . . ?
C3_5 C2_5 C7_5 C6_5 8.4(17) . . . . ?
C3_5 C2_5 C7_5 C8_5 -178.3(10) . . . . ?
C3_5 C4_5 C5_5 N1_5 -176.3(17) . . . . ?
C3_5 C4_5 C5_5 C6_5 6(2) . . . . ?
C4_5 C5_5 C6_5 C7_5 -7(3) . . . . ?
C5_5 C6_5 C7_5 C2_5 0(2) . . . . ?
C5_5 C6_5 C7_5 C8_5 -173.7(13) . . . . ?
C6_5 C7_5 C8_5 O3_5 163.6(10) . . . . ?
C6_5 C7_5 C8_5 O4_5 -15.1(15) . . . . ?
C7_5 C2_5 C3_5 C1_5 175.7(10) . . . . ?
C7_5 C2_5 C3_5 C4_5 -9.2(18) . . . . ?
O1_6 C1_6 C3_6 C2_6 10.6(13) . . . . ?
O1_6 C1_6 C3_6 C4_6 -161.7(10) . . . . ?
O2_6 C1_6 C3_6 C2_6 -169.7(8) . . . . ?
O2_6 C1_6 C3_6 C4_6 18.0(14) . . . . ?
N1_6 C5_6 C6_6 C7_6 -172.4(15) . . . . ?
N2_6 N1_6 C5_6 C4_6 169.0(15) . . . . ?
N2_6 N1_6 C5_6 C6_6 -15(3) . . . . ?
C1_6 C3_6 C4_6 C5_6 175.7(12) . . . . ?
C2_6 C3_6 C4_6 C5_6 3(2) . . . . ?
C2_6 C7_6 C8_6 O3_6 -6.7(14) . . . . ?
C2_6 C7_6 C8_6 O4_6 171.8(9) . . . . ?
C3_6 C2_6 C7_6 C6_6 16.0(16) . . . . ?
C3_6 C2_6 C7_6 C8_6 -178.5(9) . . . . ?
C3_6 C4_6 C5_6 N1_6 176.8(15) . . . . ?
C3_6 C4_6 C5_6 C6_6 1(2) . . . . ?
C4_6 C5_6 C6_6 C7_6 3(2) . . . . ?
C5_6 C6_6 C7_6 C2_6 -11.4(19) . . . . ?
C5_6 C6_6 C7_6 C8_6 -177.0(12) . . . . ?
C6_6 C7_6 C8_6 O3_6 158.6(10) . . . . ?
C6_6 C7_6 C8_6 O4_6 -23.0(15) . . . . ?
C7_6 C2_6 C3_6 C1_6 175.8(9) . . . . ?
C7_6 C2_6 C3_6 C4_6 -12.0(16) . . . . ?
S1_7 C2_8 C3_8 C4_8 -178.0(8) . . . . ?
O1_7 C1_7 C2_7 C3_7 -178.6(7) . . . . ?
O1_7 C1_7 C2_7 S1_10 -0.9(9) . . . . ?
O1_7 C1_7 C6_7 S1_7 0.2(10) . . . . ?
O1_7 C1_7 C6_7 C5_7 178.9(7) . . . . ?
O2_7 S1_7 C6_7 C1_7 -31.0(7) . . . . ?
O2_7 S1_7 C6_7 C5_7 150.2(6) . . . . ?
O2_7 S1_7 C2_8 C1_8 32.8(7) . . . . ?
O2_7 S1_7 C2_8 C3_8 -151.3(6) . . . . ?
O3_7 S1_7 O2_7 Mg5 -180.0(3) . . . . ?
O3_7 S1_7 C6_7 C1_7 -157.4(6) . . . . ?
O3_7 S1_7 C6_7 C5_7 23.8(7) . . . . ?
O3_7 S1_7 C2_8 C1_8 158.8(6) . . . . ?
O3_7 S1_7 C2_8 C3_8 -25.3(7) . . . . ?
C1_7 C2_7 C3_7 C9_7 1.1(13) . . . . ?
C1_7 C2_7 S1_10 Mg8 4.5(5) . . . . ?
C1_7 C2_7 S1_10 O2_10 32.5(6) . . . . ?
C1_7 C2_7 S1_10 O3_10 161.0(5) . . . . ?
C1_7 C2_7 S1_10 C6_10 -85.1(6) . . . . ?
C2_7 C1_7 C6_7 S1_7 -179.7(5) . . . . ?
C2_7 C1_7 C6_7 C5_7 -1.0(10) . . . . ?
C2_7 C3_7 C9_7 C7_7 -173.9(7) . . . . ?
C2_7 C3_7 C9_7 C5_7 -3.7(12) . . . . ?
C2_7 S1_10 O2_10 Mg8 -57.8(4) . . . . ?
C2_7 S1_10 C6_10 C1_10 85.9(6) . . . . ?
C2_7 S1_10 C6_10 C5_10 -87.8(6) . . . . ?
C3_7 C2_7 S1_10 Mg8 -177.5(6) . . . . ?
C3_7 C2_7 S1_10 O2_10 -149.5(6) . . . . ?
C3_7 C2_7 S1_10 O3_10 -21.1(7) . . . . ?
C3_7 C2_7 S1_10 C6_10 92.9(6) . . . . ?
C3_7 C9_7 C5_7 C6_7 4.0(13) . . . . ?
C4_7 C7_7 C9_7 C3_7 -43.6(8) . . . . ?
C4_7 C7_7 C9_7 C5_7 146.7(8) . . . . ?
C7_7 C9_7 C5_7 C6_7 174.3(7) . . . . ?
C8_7 C7_7 C9_7 C3_7 76.3(8) . . . . ?
C8_7 C7_7 C9_7 C5_7 -93.3(8) . . . . ?
C9_7 C5_7 C6_7 S1_7 177.1(7) . . . . ?
C9_7 C5_7 C6_7 C1_7 -1.7(13) . . . . ?
C10_7 C7_7 C9_7 C3_7 -163.6(8) . . . . ?
C10_7 C7_7 C9_7 C5_7 26.8(8) . . . . ?
C6_7 S1_7 O2_7 Mg5 57.3(4) . . . . ?
C6_7 S1_7 C2_8 C1_8 -84.7(6) . . . . ?
C6_7 S1_7 C2_8 C3_8 91.2(7) . . . . ?
C6_7 C1_7 C2_7 C3_7 1.3(10) . . . . ?
C6_7 C1_7 C2_7 S1_10 179.0(5) . . . . ?
S1_8 C2_9 C3_9 C4_9 -178.1(6) . . . . ?
O1_8 C1_8 C2_8 S1_7 -2.4(10) . . . . ?
O1_8 C1_8 C2_8 C3_8 -178.0(7) . . . . ?
O1_8 C1_8 C6_8 S1_8 1.5(10) . . . . ?
O1_8 C1_8 C6_8 C5_8 179.4(7) . . . . ?
O2_8 S1_8 C6_8 C1_8 -32.9(7) . . . . ?
O2_8 S1_8 C6_8 C5_8 149.0(6) . . . . ?
O2_8 S1_8 C2_9 C1_9 30.8(6) . . . . ?
O2_8 S1_8 C2_9 C3_9 -153.0(5) . . . . ?
O3_8 S1_8 O2_8 Mg6 -179.7(3) . . . . ?
O3_8 S1_8 C6_8 C1_8 -160.3(6) . . . . ?
O3_8 S1_8 C6_8 C5_8 21.7(7) . . . . ?
O3_8 S1_8 C2_9 C1_9 158.0(5) . . . . ?
O3_8 S1_8 C2_9 C3_9 -25.8(6) . . . . ?
C1_8 C2_8 C3_8 C4_8 -2.2(13) . . . . ?
C2_8 S1_7 O2_7 Mg5 -58.2(4) . . . . ?
C2_8 S1_7 C6_7 C1_7 86.7(6) . . . . ?
C2_8 S1_7 C6_7 C5_7 -92.1(6) . . . . ?
C2_8 C1_8 C6_8 S1_8 -179.9(5) . . . . ?
C2_8 C1_8 C6_8 C5_8 -2.0(10) . . . . ?
C2_8 C3_8 C4_8 C5_8 -1.0(14) . . . . ?
C2_8 C3_8 C4_8 C7_8 -178.5(10) . . . . ?
C3_8 C4_8 C5_8 C6_8 2.5(14) . . . . ?
C3_8 C4_8 C7_8 C8_8 -20.0(17) . . . . ?
C3_8 C4_8 C7_8 C9_8 -150.7(12) . . . . ?
C3_8 C4_8 C7_8 C10_8 104.0(12) . . . . ?
C4_8 C5_8 C6_8 S1_8 177.1(7) . . . . ?
C4_8 C5_8 C6_8 C1_8 -0.9(13) . . . . ?
C5_8 C4_8 C7_8 C8_8 162.6(12) . . . . ?
C5_8 C4_8 C7_8 C9_8 31.9(16) . . . . ?
C5_8 C4_8 C7_8 C10_8 -73.3(14) . . . . ?
C6_8 S1_8 O2_8 Mg6 57.6(4) . . . . ?
C6_8 S1_8 C2_9 C1_9 -86.0(6) . . . . ?
C6_8 S1_8 C2_9 C3_9 90.2(6) . . . . ?
C6_8 C1_8 C2_8 S1_7 179.0(5) . . . . ?
C6_8 C1_8 C2_8 C3_8 3.5(10) . . . . ?
C7_8 C4_8 C5_8 C6_8 180.0(10) . . . . ?
S1_9 C2_10 C3_10 C4_10 -175.8(6) . . . . ?
O1_9 C1_9 C2_9 S1_8 1.2(9) . . . . ?
O1_9 C1_9 C2_9 C3_9 -174.7(6) . . . . ?
O1_9 C1_9 C6_9 S1_9 0.5(9) . . . . ?
O1_9 C1_9 C6_9 C5_9 175.2(6) . . . . ?
O2_9 S1_9 C6_9 C1_9 -31.3(6) . . . . ?
O2_9 S1_9 C6_9 C5_9 153.5(5) . . . . ?
O2_9 S1_9 C2_10 C1_10 32.9(7) . . . . ?
O2_9 S1_9 C2_10 C3_10 -153.9(5) . . . . ?
O3_9 S1_9 O2_9 Mg7 179.6(3) . . . . ?
O3_9 S1_9 C6_9 C1_9 -158.2(5) . . . . ?
O3_9 S1_9 C6_9 C5_9 26.7(6) . . . . ?
O3_9 S1_9 C2_10 C1_10 159.3(6) . . . . ?
O3_9 S1_9 C2_10 C3_10 -27.5(6) . . . . ?
C1_9 C2_9 C3_9 C4_9 -1.9(11) . . . . ?
C2_9 S1_8 O2_8 Mg6 -57.3(4) . . . . ?
C2_9 S1_8 C6_8 C1_8 83.9(6) . . . . ?
C2_9 S1_8 C6_8 C5_8 -94.2(6) . . . . ?
C2_9 C1_9 C6_9 S1_9 -178.6(5) . . . . ?
C2_9 C1_9 C6_9 C5_9 -3.9(10) . . . . ?
C2_9 C3_9 C4_9 C5_9 -1.5(12) . . . . ?
C2_9 C3_9 C4_9 C7_9 178.4(8) . . . . ?
C3_9 C4_9 C5_9 C6_9 2.1(12) . . . . ?
C3_9 C4_9 C7_9 C8_9 64.5(12) . . . . ?
C3_9 C4_9 C7_9 C9_9 -41.3(13) . . . . ?
C3_9 C4_9 C7_9 C10_9 -168.0(11) . . . . ?
C4_9 C5_9 C6_9 S1_9 175.8(6) . . . . ?
C4_9 C5_9 C6_9 C1_9 0.7(12) . . . . ?
C5_9 C4_9 C7_9 C8_9 -115.6(10) . . . . ?
C5_9 C4_9 C7_9 C9_9 138.6(10) . . . . ?
C5_9 C4_9 C7_9 C10_9 11.9(16) . . . . ?
C6_9 S1_9 O2_9 Mg7 57.2(4) . . . . ?
C6_9 S1_9 C2_10 C1_10 -85.8(6) . . . . ?
C6_9 S1_9 C2_10 C3_10 87.4(6) . . . . ?
C6_9 C1_9 C2_9 S1_8 -179.7(5) . . . . ?
C6_9 C1_9 C2_9 C3_9 4.4(10) . . . . ?
C7_9 C4_9 C5_9 C6_9 -177.9(8) . . . . ?
S1_10 C2_7 C3_7 C9_7 -176.8(7) . . . . ?
O1_10 C1_10 C2_10 S1_9 -3.6(10) . . . . ?
O1_10 C1_10 C2_10 C3_10 -175.8(7) . . . . ?
O1_10 C1_10 C6_10 S1_10 1.6(10) . . . . ?
O1_10 C1_10 C6_10 C5_10 174.7(7) . . . . ?
O2_10 S1_10 C6_10 C1_10 -32.2(7) . . . . ?
O2_10 S1_10 C6_10 C5_10 154.1(6) . . . . ?
O3_10 S1_10 O2_10 Mg8 178.7(3) . . . . ?
O3_10 S1_10 C6_10 C1_10 -159.0(5) . . . . ?
O3_10 S1_10 C6_10 C5_10 27.2(7) . . . . ?
C1_10 C2_10 C3_10 C4_10 -3.0(12) . . . . ?
C2_10 S1_9 O2_9 Mg7 -58.4(4) . . . . ?
C2_10 S1_9 C6_9 C1_9 86.6(6) . . . . ?
C2_10 S1_9 C6_9 C5_9 -88.6(6) . . . . ?
C2_10 C1_10 C6_10 S1_10 179.0(5) . . . . ?
C2_10 C1_10 C6_10 C5_10 -7.9(10) . . . . ?
C2_10 C3_10 C4_10 C5_10 -0.6(12) . . . . ?
C2_10 C3_10 C4_10 C7_10 -179.8(8) . . . . ?
C3_10 C4_10 C5_10 C6_10 -0.6(12) . . . . ?
C3_10 C4_10 C7_10 C8_10 -5.2(13) . . . . ?
C3_10 C4_10 C7_10 C9_10 -129.0(9) . . . . ?
C3_10 C4_10 C7_10 C10_10 116.2(10) . . . . ?
C4_10 C5_10 C6_10 S1_10 178.9(7) . . . . ?
C4_10 C5_10 C6_10 C1_10 5.5(13) . . . . ?
C5_10 C4_10 C7_10 C8_10 175.7(9) . . . . ?
C5_10 C4_10 C7_10 C9_10 51.9(12) . . . . ?
C5_10 C4_10 C7_10 C10_10 -63.0(12) . . . . ?
C6_10 S1_10 O2_10 Mg8 58.0(4) . . . . ?
C6_10 C1_10 C2_10 S1_9 179.0(5) . . . . ?
C6_10 C1_10 C2_10 C3_10 6.8(10) . . . . ?
C7_10 C4_10 C5_10 C6_10 178.5(8) . . . . ?
O1_11 C1_11 C3_11 C2_11 18.4(13) . . . . ?
O1_11 C1_11 C3_11 C4_11 -160.9(9) . . . . ?
O2_11 C1_11 C3_11 C2_11 -166.0(8) . . . . ?
O2_11 C1_11 C3_11 C4_11 14.7(14) . . . . ?
N1_11 C5_11 C6_11 C7_11 -178.8(12) . . . . ?
N2_11 N1_11 C5_11 C4_11 6(2) . . . . ?
N2_11 N1_11 C5_11 C6_11 -179.2(14) . . . . ?
C1_11 C3_11 C4_11 C5_11 176.9(11) . . . . ?
C2_11 C3_11 C4_11 C5_11 -2.4(17) . . . . ?
C2_11 C7_11 C8_11 O3_11 -16.0(13) . . . . ?
C2_11 C7_11 C8_11 O4_11 165.7(9) . . . . ?
C3_11 C2_11 C7_11 C6_11 3.9(16) . . . . ?
C3_11 C2_11 C7_11 C8_11 -175.8(9) . . . . ?
C3_11 C4_11 C5_11 N1_11 179.9(13) . . . . ?
C3_11 C4_11 C5_11 C6_11 5(2) . . . . ?
C4_11 C5_11 C6_11 C7_11 -3(2) . . . . ?
C5_11 C6_11 C7_11 C2_11 -1.1(17) . . . . ?
C5_11 C6_11 C7_11 C8_11 178.6(10) . . . . ?
C6_11 C7_11 C8_11 O3_11 164.3(9) . . . . ?
C6_11 C7_11 C8_11 O4_11 -14.0(14) . . . . ?
C7_11 C2_11 C3_11 C1_11 178.5(9) . . . . ?
C7_11 C2_11 C3_11 C4_11 -2.1(15) . . . . ?
O1_12 C1_12 C3_12 C2_12 18.9(14) . . . . ?
O1_12 C1_12 C3_12 C4_12 -160.5(10) . . . . ?
O2_12 C1_12 C3_12 C2_12 -167.4(9) . . . . ?
O2_12 C1_12 C3_12 C4_12 13.2(15) . . . . ?
N1_12 C5_12 C6_12 C7_12 -175.1(13) . . . . ?
N2_12 N1_12 C5_12 C4_12 -179.6(15) . . . . ?
N2_12 N1_12 C5_12 C6_12 -5(2) . . . . ?
C1_12 C3_12 C4_12 C5_12 -179.8(11) . . . . ?
C2_12 C3_12 C4_12 C5_12 0.8(18) . . . . ?
C2_12 C7_12 C8_12 O3_12 -16.9(13) . . . . ?
C2_12 C7_12 C8_12 O4_12 166.4(9) . . . . ?
C3_12 C2_12 C7_12 C6_12 8.0(15) . . . . ?
C3_12 C2_12 C7_12 C8_12 -178.1(9) . . . . ?
C3_12 C4_12 C5_12 N1_12 177.3(12) . . . . ?
C3_12 C4_12 C5_12 C6_12 3(2) . . . . ?
C4_12 C5_12 C6_12 C7_12 -1(2) . . . . ?
C5_12 C6_12 C7_12 C2_12 -4.2(17) . . . . ?
C5_12 C6_12 C7_12 C8_12 -178.2(11) . . . . ?
C6_12 C7_12 C8_12 O3_12 156.9(9) . . . . ?
C6_12 C7_12 C8_12 O4_12 -19.8(14) . . . . ?
C7_12 C2_12 C3_12 C1_12 174.4(9) . . . . ?
C7_12 C2_12 C3_12 C4_12 -6.3(16) . . . . ?
S1_4 C2_1 C3_1 C4_1 -179.9(6) . . . . ?
O1_4 C1_4 C2_4 S1_3 -2.9(10) . . . . ?
O1_4 C1_4 C2_4 C3_4 -179.9(7) . . . . ?
O1_4 C1_4 C6_4 S1_4 -1.8(10) . . . . ?
O1_4 C1_4 C6_4 C5_4 -178.8(7) . . . . ?
O2_4 S1_4 C6_4 C1_4 -33.4(6) . . . . ?
O2_4 S1_4 C6_4 C5_4 143.9(5) . . . . ?
O3_4 S1_4 O2_4 Mg4 -177.8(3) . . . . ?
O3_4 S1_4 C6_4 C1_4 -160.2(5) . . . . ?
O3_4 S1_4 C6_4 C5_4 17.0(7) . . . . ?
C1_4 C2_4 C3_4 C4_4 0.1(13) . . . . ?
C2_4 S1_3 O2_3 Mg3 -58.4(4) . . . . ?
C2_4 S1_3 C6_3 C1_3 82.4(7) . . . . ?
C2_4 S1_3 C6_3 C5_3 -92.6(6) . . . . ?
C2_4 C1_4 C6_4 S1_4 179.0(5) . . . . ?
C2_4 C1_4 C6_4 C5_4 2.0(10) . . . . ?
C2_4 C3_4 C4_4 C7_4 -170.4(7) . . . . ?
C2_4 C3_4 C4_4 C5_4 -0.9(13) . . . . ?
C3_4 C4_4 C7_4 C8_4 -52.3(8) . . . . ?
C3_4 C4_4 C7_4 C9_4 67.7(8) . . . . ?
C3_4 C4_4 C7_4 C10_4 -172.3(8) . . . . ?
C3_4 C4_4 C5_4 C6_4 2.2(12) . . . . ?
C4_4 C5_4 C6_4 S1_4 179.9(6) . . . . ?
C4_4 C5_4 C6_4 C1_4 -2.9(12) . . . . ?
C7_4 C4_4 C5_4 C6_4 170.9(6) . . . . ?
C5_4 C4_4 C7_4 C8_4 139.1(8) . . . . ?
C5_4 C4_4 C7_4 C9_4 -100.9(8) . . . . ?
C5_4 C4_4 C7_4 C10_4 19.1(8) . . . . ?
C6_4 S1_4 O2_4 Mg4 59.3(4) . . . . ?
C6_4 C1_4 C2_4 S1_3 176.4(5) . . . . ?
C6_4 C1_4 C2_4 C3_4 -0.6(11) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 1630 electrons were 
found in a volume of 6220Å³ in 1 void per unit cell. 
This is consistent with the presence of 
20[C3H7NO], 1[CH3OH] per Asymmetric Unit 
which account for 1636 electrons 
per unit cell.
;
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 -0.434 -0.705 -0.756 6219.6 1629.7 '40 C3H7NO,2 CH3OH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_DIFMN02_eric612             
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00
RESPONSE: This feature is most likely due to the poor resolution data.
;
_vrf_PLAT097_eric612             
;
PROBLEM: Large Reported Max. (Positive) Residual Density
1.99 eA-3
RESPONSE: The peak can not be modeled as any chemically reasonable
moiety. This is most likely an artifact due to low quality data.
;
_vrf_PLAT098_eric612             
;
PROBLEM: Large Reported Min. (Negative) Residual Density
RESPONSE: This feature is most likely due to the poor resolution data.
;
_vrf_PLAT220_eric612             
;
PROBLEM: NonSolvent
Resd 1 C
Ueq(max)/Ueq(min) Range
10.0 RatioRESPONSE: ...
;
_vrf_PLAT241_eric612             
;
PROBLEM: High
'MainMol' Ueq as Compared to Neighbors of
RESPONSE: ...
;
_vrf_PLAT242_eric612             
;
PROBLEM: Low
'MainMol' Ueq as Compared to Neighbors of
RESPONSE: ...
;
_vrf_PLAT340_eric612             
;
PROBLEM: Low Bond Precision on C-C Bonds ...............
RESPONSE: Low resolution data yields low precision bond metrics.
;
_vrf_PLAT420_eric612             
;
PROBLEM: D-H Bond Without Acceptor O2
--H2
.
RESPONSE: Acceptor is most likely a solvent molecule that was 
treated as bulk solvent.
;
_vrf_PLAT971_eric612             
;
PROBLEM: Check Calcd Resid. Dens. 0.69Ang From C7_3
RESPONSE: This feature is most likely a disordered t-Butyl contribution
that could not be satisfactorally modeled perhaps due to the poor
resolution data.
;
_vrf_THETM01_eric612             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: As in similar MOPs, this compound consistently depositsas
multiple, weakly diffracting, thin plates. The data herein represents
the best of several trials.
;
####################################################################### 
# 
# 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_eric613
_database_code_depnum_ccdc_archive 'CCDC 2251522'
loop_
_audit_author_name
_audit_author_address
'Glenn P. A. Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2023-03-24 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;
_audit_creation_date             2023-03-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C224 H212 Mg16 O92 S16, 2(C2 H6 N), 36[C3H7NO]'
_chemical_formula_sum            'C336 H476 Mg16 N38 O128 S16'
_chemical_formula_weight         7997.44
_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'
Mg Mg 0.1719 0.1771 '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'
S S 0.3331 0.5567 '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                   48.792(2)
_cell_length_b                   16.3286(8)
_cell_length_c                   26.4064(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.66(5)
_cell_angle_gamma                90
_cell_volume                     20850(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9420
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      70.14
_cell_measurement_theta_min      3.38
_shelx_estimated_absorpt_T_max   0.724
_shelx_estimated_absorpt_T_min   0.544
_exptl_absorpt_coefficient_mu    1.739
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1142 before and 0.0551 after correction.
The Ratio of minimum to maximum transmission is 0.7790.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8460
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2.00 2.00 -3.00 0.1400
-3.00 3.00 -2.00 0.1190
-2.00 3.00 3.00 0.0960
1.00 -1.00 -2.00 0.1210
-1.00 1.00 2.00 0.1030
-3.00 -1.00 1.00 0.1480
1.00 -1.00 3.00 0.0520
-1.00 1.00 -3.00 0.1550
2.00 -2.00 1.00 0.0390
-1.00 -1.00 0.00 0.0950
2.00 -3.00 0.00 0.0380
-3.00 -3.00 -1.00 0.0960
0.00 -3.00 -1.00 0.0640
3.00 -3.00 -2.00 0.0520
1.00 0.00 0.00 0.1270
-1.00 0.00 0.00 0.2000
3.00 -2.00 -3.00 0.0960
3.00 0.00 -2.00 0.1960
-1.00 0.00 -3.00 0.1780
-1.00 0.00 -1.00 0.1850
-2.00 0.00 -1.00 0.1880
-3.00 0.00 -1.00 0.1860
-3.00 -1.00 0.00 0.1550
-2.00 1.00 0.00 0.1580
-2.00 -2.00 1.00 0.0900
3.00 -2.00 0.00 0.0370
2.00 -2.00 -1.00 0.0460
3.00 -1.00 -2.00 0.1120
-3.00 -2.00 -3.00 0.1520

_exptl_crystal_size_max          0.399
_exptl_crystal_size_mid          0.302
_exptl_crystal_size_min          0.199
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            90748
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.193
_diffrn_reflns_theta_min         1.688
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker Venture Photon'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17043
_reflns_number_total             19883
_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 (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.289
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         19883
_refine_ls_number_restraints     2581
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.1020
_refine_ls_restrained_S_all      8.637
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1489P)²+190.1083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2818
_refine_ls_wR_factor_ref         0.2904
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H1 of O1, H2 of O2
 At 1.5 times of:
  All C(H,H,H) groups, H5A of O5A, H5 of O5, H5 of O5
2. Restrained distances
 H1-O1 = H2-O2
 0.98 with sigma of 0.02
 H8C_2-H9B_2$1
 -2.1 with sigma of 0.01
 S1_2-C2_1 \\sim S1_2-C2A_1
 with sigma of 0.02
 C7_2-C8_2 \\sim C7_2-C9_2 \\sim C7_2-C10_2
 with sigma of 0.02
 C8_2-C9_2 \\sim C9_2-C10_2 \\sim C10_2-C8_2
 with sigma of 0.02
 C1_6-C3_6 \\sim C1_6-C3A_6 \\sim C7_6-C8_6 \\sim C7A_6-C8_6
 with sigma of 0.02
 C5_6-O5_6 \\sim C5A_6-O5A_6
 with sigma of 0.02
 C4_1-C7_1 \\sim C4A_1-C7A_1
 with sigma of 0.02
 C7_1-C8_1 \\sim C7_1-C9_1 \\sim C7_1-C10_1 \\sim C7A_1-C8A_1 \\sim C7A_1-C9A_1
\\sim C7A_1-C10A_1
 with sigma of 0.002
 C8_1-C9_1 \\sim C9_1-C10_1 \\sim C10_1-C8_1 \\sim C8A_1-C9A_1 \\sim
C9A_1-C10A_1 \\sim C10A_1-C8A_1
 with sigma of 0.002
 S1_1-C6_1 \\sim S1_1-C6A_1
 with sigma of 0.02
 C4A_1-C8A_1 \\sim C4A_1-C9A_1 \\sim C4A_1-C10A_1
 with sigma of 0.02
 C1_1-O1_1 \\sim C1A_1-O1_1
 with sigma of 0.02
 C4_5-C7_5 \\sim C4A_5-C7A_5
 with sigma of 0.02
 C7_5-C8_5 \\sim C7_5-C9_5 \\sim C7_5-C10_5
 with sigma of 0.02
 C8_5-C9_5 \\sim C9_5-C10_5 \\sim C10_5-C8_5
 with sigma of 0.02
 C7A_5-C8A_5 \\sim C7A_5-C9A_5 \\sim C7A_5-C10A_5
 with sigma of 0.02
 C8A_5-C9A_5 \\sim C9A_5-C10A_5 \\sim C10A_5-C8A_5
 with sigma of 0.02
 C1_5-O1_5 \\sim C1A_5-O1_5
 with sigma of 0.02
 S1_4-C2_5 \\sim S1_4-C2A_5
 with sigma of 0.02
 S1_5-C6_5 \\sim S1_5-C6A_5
 with sigma of 0.02
 C4A_5-C8A_5 \\sim C4A_5-C9A_5 \\sim C4A_5-C10A_5
 with sigma of 0.02
 Mg3-H2 \\sim Mg5-H2
 with sigma of 0.02
 Mg2-O2 \\sim Mg6-O2
 with sigma of 0.02
3. Restrained planarity
 O5_6, C1_6, C8_6, C2_6, C3_6, C4_6, C5_6, C6_6, C7_6
 with sigma of 0.1
 C1_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2
 with sigma of 0.02
 O5A_6, C2A_6, C3A_6, C4A_6, C5A_6, C6A_6, C7A_6
 with sigma of 0.002
 O5_6, C2_6, C3_6, C4_6, C5_6, C6_6, C7_6
 with sigma of 0.002
 C1_1, C2_1, C3_1, C4_1, C5_1, C6_1, C7_1
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
Uanis(C7_6) = Uanis(C7A_6)
Uanis(C4_6) = Uanis(C4A_6)
Uanis(O5_6) = Uanis(O5A_6)
Uanis(C8_1) = Uanis(C8A_1)
Uanis(C3_6) = Uanis(C3A_6)
Uanis(C9_1) = Uanis(C9A_1)
Uanis(C5_6) = Uanis(C5A_6)
Uanis(C7_1) = Uanis(C7A_1)
Uanis(C2_6) = Uanis(C2A_6)
Uanis(C6_6) = Uanis(C6A_6)
Uanis(C6_1) = Uanis(C6A_1)
Uanis(C2_1) = Uanis(C2A_1)
Uanis(C5_1) = Uanis(C5A_1)
Uanis(C10_1) = Uanis(C10A_1)
Uanis(C4_1) = Uanis(C4A_1)
Uanis(C3_1) = Uanis(C3A_1)
Uanis(C1_1) = Uanis(C1A_1)
Uanis(C9_5) = Uanis(C9A_5)
Uanis(C7_5) = Uanis(C7A_5)
Uanis(C1_5) = Uanis(C1A_5)
Uanis(C4_5) = Uanis(C4A_5)
Uanis(C6_5) = Uanis(C6A_5)
Uanis(C3_5) = Uanis(C3A_5)
Uanis(C10_5) = Uanis(C10A_5)
Uanis(C2_5) = Uanis(C2A_5)
Uanis(C5_5) = Uanis(C5A_5)
Uanis(C8_5) = Uanis(C8A_5)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
6. Others
 Sof(O5A)=Sof(H5A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=
 Sof(C6A)=Sof(H6A)=Sof(C7A)=1-FVAR(1)
 Sof(O5)=Sof(H5)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(C6)=
 Sof(H6)=Sof(C7)=FVAR(1)
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=
 Sof(C7A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=
 Sof(H9AC)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(2)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(C7)=
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=
 Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(2)
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=
 Sof(C7A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=
 Sof(H9AC)=Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(H10C)=1-FVAR(3)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C7)=
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=
 Sof(C5)=Sof(H5)=Sof(C6)=FVAR(3)
 Fixed Sof: H2(0.5)
7.a Free rotating group:
 C4(C7,C8,C9,C10)
7.b Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C8A(H8AA,H8AB,H8AC),
 C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,H10F), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C8A(H8AA,H8AB,H8AC),
 C9A(H9AA,H9AB,H9AC), C10A(H10A,H10B,H10C), C1(H1A,H1B,H1C)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C3A(H3A), C5A(H5A), C3(H3), C5(H5), C2(H2), C4(H4), C6(H6),
 C3(H3), C5(H5), C3(H3), C5(H5), C3A(H3A), C5A(H5A), C2(H2), C4(H4), C6(H6),
 C2A(H2A), C4A(H4A), C6A(H6A)
7.d Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C1A(C2A,C3A,C4A,C5A,C6A), C1A(C2A,C3A,C4A,C5A,C6A), C2(C3,
 C4,C5,C6,C7), C2A(C3A,C4A,C5A,C6A,C7A)
7.e Idealised tetrahedral OH refined as rotating group:
 O5(H5), O5(H5), O5A(H5A)
;
_atom_sites_solution_hydrogens   mixed
_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
Mg1 Mg 0.57585(3) 0.63403(9) 0.77802(5) 0.0255(3) Uani 1 1 d . . . . .
Mg2 Mg 0.61510(4) 0.500000 0.75765(7) 0.0267(4) Uani 1 2 d DS T P . .
Mg3 Mg 0.65919(4) 0.500000 0.47606(7) 0.0237(4) Uani 1 2 d DS T P . .
Mg4 Mg 0.63693(3) 0.63563(9) 0.40425(5) 0.0250(3) Uani 1 1 d . . . . .
Mg5 Mg 0.61414(4) 0.500000 0.33225(7) 0.0247(4) Uani 1 2 d DS T P B .
Mg6 Mg 0.53616(3) 0.500000 0.79781(7) 0.0234(4) Uani 1 2 d DS T P A .
O1 O 0.57104(8) 0.500000 0.75986(14) 0.0267(8) Uani 1 2 d DS T P . .
H1 H 0.5622(13) 0.500000 0.7260(11) 0.032 Uiso 1 2 d DS U P . .
O2 O 0.62638(7) 0.500000 0.41179(14) 0.0248(8) Uani 1 2 d DS T P . .
H2 H 0.6099(5) 0.488(7) 0.4282(6) 0.030 Uiso 0.5 1 d D U P . .
S1_1 S 0.52024(3) 0.500000 0.90821(5) 0.0228(3) Uani 1 2 d DS TU P . .
O1_1 O 0.55798(5) 0.59083(19) 0.83919(9) 0.0257(6) Uani 1 1 d D U . . .
O2_1 O 0.51020(7) 0.500000 0.85404(14) 0.0257(8) Uani 1 2 d S TU P A .
O3_1 O 0.49949(8) 0.500000 0.94195(16) 0.0321(9) Uani 1 2 d S TU P A .
C1_1 C 0.55704(12) 0.6237(4) 0.88966(16) 0.0272(8) Uani 0.622(5) 1 d DG U P A 1
C2_1 C 0.57188(11) 0.6939(3) 0.90557(17) 0.0311(8) Uani 0.622(5) 1 d DG U P A 1
C3_1 C 0.56909(11) 0.7289(3) 0.95259(19) 0.0393(9) Uani 0.622(5) 1 d G U P A 1
H3_1 H 0.579236 0.776858 0.963454 0.047 Uiso 0.622(5) 1 calc R U P A 1
C4_1 C 0.55147(12) 0.6938(3) 0.98370(15) 0.0445(9) Uani 0.622(5) 1 d DG U P A 1
C5_1 C 0.53663(10) 0.6236(3) 0.96780(18) 0.0374(9) Uani 0.622(5) 1 d G U P A 1
H5_1 H 0.524590 0.599579 0.989070 0.045 Uiso 0.622(5) 1 calc R U P A 1
C6_1 C 0.53942(11) 0.5886(3) 0.9208(2) 0.0282(8) Uani 0.622(5) 1 d DG U P A 1
C7_1 C 0.54557(13) 0.7353(4) 1.0360(3) 0.0555(11) Uani 0.622(5) 1 d D U P A 1
C8_1 C 0.5505(2) 0.6727(6) 1.0789(3) 0.0662(17) Uani 0.622(5) 1 d D U P A 1
H8A_1 H 0.538446 0.625247 1.070600 0.099 Uiso 0.622(5) 1 calc R U P A 1
H8B_1 H 0.569876 0.655020 1.082964 0.099 Uiso 0.622(5) 1 calc R U P A 1
H8C_1 H 0.546391 0.697451 1.110868 0.099 Uiso 0.622(5) 1 calc R U P A 1
C9_1 C 0.56449(19) 0.8083(6) 1.0498(4) 0.0761(19) Uani 0.622(5) 1 d D U P A 1
H9A_1 H 0.561536 0.849184 1.022421 0.114 Uiso 0.622(5) 1 calc R U P A 1
H9B_1 H 0.560316 0.832526 1.081801 0.114 Uiso 0.622(5) 1 calc R U P A 1
H9C_1 H 0.583801 0.790095 1.053896 0.114 Uiso 0.622(5) 1 calc R U P A 1
C10_1 C 0.51573(17) 0.7644(6) 1.0320(4) 0.082(2) Uani 0.622(5) 1 d D U P A 1
H10A_1 H 0.503260 0.718030 1.023150 0.122 Uiso 0.622(5) 1 calc R U P A 1
H10B_1 H 0.512290 0.787436 1.064839 0.122 Uiso 0.622(5) 1 calc R U P A 1
H10C_1 H 0.512425 0.806487 1.005424 0.122 Uiso 0.622(5) 1 calc R U P A 1
C1A_1 C 0.5601(2) 0.6151(6) 0.8905(2) 0.0272(8) Uani 0.378(5) 1 d DG U P A 2
C2A_1 C 0.57793(19) 0.6786(6) 0.9073(3) 0.0311(8) Uani 0.378(5) 1 d DG U P A 2
C3A_1 C 0.58044(18) 0.7038(5) 0.9580(3) 0.0393(9) Uani 0.378(5) 1 d G U P A 2
H3A_1 H 0.592648 0.747216 0.969561 0.047 Uiso 0.378(5) 1 calc R U P A 2
C4A_1 C 0.56507(19) 0.6654(6) 0.9919(2) 0.0445(9) Uani 0.378(5) 1 d DG U P A 2
C5A_1 C 0.54720(17) 0.6018(5) 0.9750(3) 0.0374(9) Uani 0.378(5) 1 d G U P A 2
H5A_1 H 0.536701 0.575555 0.998135 0.045 Uiso 0.378(5) 1 calc R U P A 2
C6A_1 C 0.54470(18) 0.5766(5) 0.9243(3) 0.0282(8) Uani 0.378(5) 1 d DG U P A 2
C7A_1 C 0.56903(18) 0.6890(6) 1.0516(4) 0.0555(11) Uani 0.378(5) 1 d D U P A 2
C8A_1 C 0.5411(2) 0.6961(10) 1.0710(5) 0.0662(17) Uani 0.378(5) 1 d D U P A 2
H8AA_1 H 0.530956 0.644457 1.064775 0.099 Uiso 0.378(5) 1 calc R U P A 2
H8AB_1 H 0.543919 0.707750 1.107687 0.099 Uiso 0.378(5) 1 calc R U P A 2
H8AC_1 H 0.530447 0.740585 1.052871 0.099 Uiso 0.378(5) 1 calc R U P A 2
C9A_1 C 0.5856(3) 0.6221(8) 1.0819(5) 0.0761(19) Uani 0.378(5) 1 d D U P A 2
H9AA_1 H 0.576028 0.569540 1.075883 0.114 Uiso 0.378(5) 1 calc R U P A 2
H9AB_1 H 0.604001 0.618315 1.070973 0.114 Uiso 0.378(5) 1 calc R U P A 2
H9AC_1 H 0.587530 0.635283 1.118422 0.114 Uiso 0.378(5) 1 calc R U P A 2
C10A_1 C 0.5843(3) 0.7697(7) 1.0616(6) 0.082(2) Uani 0.378(5) 1 d D U P A 2
H10D_1 H 0.602399 0.766166 1.049369 0.122 Uiso 0.378(5) 1 calc R U P A 2
H10E_1 H 0.573512 0.813944 1.043583 0.122 Uiso 0.378(5) 1 calc R U P A 2
H10F_1 H 0.586984 0.781109 1.098399 0.122 Uiso 0.378(5) 1 calc R U P A 2
S1_2 S 0.59567(2) 0.74252(7) 0.87081(4) 0.0318(2) Uani 1 1 d D U . . .
S2_2 S 0.67041(3) 0.500000 0.82956(6) 0.0372(4) Uani 1 2 d S TU P . .
O1_2 O 0.61396(5) 0.5910(2) 0.81200(10) 0.0302(6) Uani 1 1 d . U . . .
O2_2 O 0.58375(6) 0.74041(19) 0.81756(10) 0.0308(6) Uani 1 1 d . U . . .
O3_2 O 0.60030(7) 0.8217(2) 0.89303(12) 0.0406(8) Uani 1 1 d . U . . .
O4_2 O 0.65729(8) 0.500000 0.77715(16) 0.0387(10) Uani 1 2 d S TU P . .
O5_2 O 0.69984(9) 0.500000 0.8370(2) 0.0535(14) Uani 1 2 d S TU P . .
C1_2 C 0.63216(8) 0.6203(3) 0.84845(15) 0.0331(8) Uani 1 1 d . U . . .
C2_2 C 0.65926(9) 0.5863(3) 0.86035(17) 0.0424(9) Uani 1 1 d . U . . .
C3_2 C 0.67885(12) 0.6214(4) 0.8971(2) 0.0695(14) Uani 1 1 d . U . . .
H3_2 H 0.696608 0.596686 0.903460 0.083 Uiso 1 1 calc R U . . .
C4_2 C 0.67404(15) 0.6878(5) 0.9240(3) 0.0903(16) Uani 1 1 d . U . . .
C5_2 C 0.64773(13) 0.7206(5) 0.9142(2) 0.0696(14) Uani 1 1 d . U . . .
H5_2 H 0.643421 0.766954 0.933430 0.084 Uiso 1 1 calc R U . . .
C6_2 C 0.62743(10) 0.6895(3) 0.87801(18) 0.0430(10) Uani 1 1 d . U . . .
C7_2 C 0.69892(19) 0.7255(6) 0.9633(3) 0.123(2) Uani 1 1 d D U . . .
C8_2 C 0.72233(19) 0.7453(7) 0.9296(4) 0.144(4) Uani 1 1 d D U . . .
H8A_2 H 0.728749 0.694387 0.915518 0.216 Uiso 1 1 calc R U . . .
H8B_2 H 0.715023 0.781934 0.901624 0.216 Uiso 1 1 calc R U . . .
H8C_2 H 0.737819 0.772082 0.950749 0.216 Uiso 1 1 calc DR U . . .
C9_2 C 0.70811(18) 0.6591(7) 1.0008(4) 0.138(3) Uani 1 1 d D U . . .
H9A_2 H 0.713088 0.610327 0.982478 0.207 Uiso 1 1 calc R U . . .
H9B_2 H 0.724218 0.677888 1.024105 0.207 Uiso 1 1 calc R U . . .
H9C_2 H 0.693036 0.645719 1.020500 0.207 Uiso 1 1 calc R U . . .
C10_2 C 0.6905(2) 0.8045(7) 0.9829(4) 0.152(4) Uani 1 1 d D U . . .
H10A_2 H 0.685032 0.841747 0.954193 0.228 Uiso 1 1 calc R U . . .
H10B_2 H 0.674799 0.796086 1.001917 0.228 Uiso 1 1 calc R U . . .
H10C_2 H 0.705981 0.828255 1.005522 0.228 Uiso 1 1 calc R U . . .
O1_3 O 0.61991(6) 0.5799(2) 0.69969(11) 0.0329(7) Uani 1 1 d . U . . .
O2_3 O 0.59297(6) 0.6820(2) 0.71929(11) 0.0365(7) Uani 1 1 d . U . . .
O3_3 O 0.64346(6) 0.58155(19) 0.52145(10) 0.0306(6) Uani 1 1 d . U . . .
O4_3 O 0.63062(6) 0.6878(2) 0.47169(10) 0.0301(6) Uani 1 1 d . U . . .
O5_3 O 0.61802(14) 0.9072(3) 0.6021(2) 0.0831(15) Uani 1 1 d . U . . .
H5_3 H 0.611621 0.923674 0.628317 0.125 Uiso 1 1 calc R U . . .
C1_3 C 0.60899(9) 0.6493(3) 0.69177(15) 0.0310(8) Uani 1 1 d . U . . .
C2_3 C 0.62280(8) 0.6534(3) 0.60384(15) 0.0270(8) Uani 1 1 d . U . . .
H2_3 H 0.625031 0.595581 0.604949 0.032 Uiso 1 1 calc R U . . .
C3_3 C 0.61524(9) 0.6959(3) 0.64549(16) 0.0314(8) Uani 1 1 d . U . . .
C4_3 C 0.61290(11) 0.7797(3) 0.64478(18) 0.0433(10) Uani 1 1 d . U . . .
H4_3 H 0.607234 0.807670 0.673186 0.052 Uiso 1 1 calc R U . . .
C5_3 C 0.61886(13) 0.8240(4) 0.6022(2) 0.0511(11) Uani 1 1 d . U . . .
C6_3 C 0.62522(10) 0.7820(3) 0.55961(18) 0.0401(9) Uani 1 1 d . U . . .
H6_3 H 0.628335 0.811458 0.529859 0.048 Uiso 1 1 calc R U . . .
C7_3 C 0.62704(8) 0.6979(3) 0.56034(16) 0.0301(8) Uani 1 1 d . U . . .
C8_3 C 0.63459(8) 0.6522(3) 0.51411(14) 0.0252(7) Uani 1 1 d . U . . .
S1_4 S 0.68133(2) 0.25896(7) 0.36229(4) 0.0294(2) Uani 1 1 d D U . . .
S2_4 S 0.72262(3) 0.500000 0.50204(5) 0.0279(3) Uani 1 2 d S TU P . .
O1_4 O 0.67578(5) 0.40836(19) 0.43375(10) 0.0266(6) Uani 1 1 d . U . . .
O2_4 O 0.65594(5) 0.25976(19) 0.38548(10) 0.0280(6) Uani 1 1 d . U . . .
O3_4 O 0.69207(6) 0.1799(2) 0.35309(11) 0.0348(7) Uani 1 1 d . U . . .
O4_4 O 0.69637(8) 0.500000 0.52211(14) 0.0288(8) Uani 1 2 d S TU P . .
O5_4 O 0.74678(8) 0.500000 0.53979(16) 0.0353(10) Uani 1 2 d S TU P . .
C1_4 C 0.70051(8) 0.3811(3) 0.43227(14) 0.0260(7) Uani 1 1 d . U . . .
C2_4 C 0.72439(8) 0.4150(3) 0.46169(15) 0.0289(8) Uani 1 1 d . U . . .
C3_4 C 0.75117(9) 0.3871(3) 0.45920(17) 0.0343(9) Uani 1 1 d . U . . .
H3_4 H 0.766159 0.413044 0.479704 0.041 Uiso 1 1 calc R U . . .
C4_4 C 0.75672(9) 0.3225(3) 0.42777(18) 0.0399(9) Uani 1 1 d . U . . .
C5_4 C 0.73413(9) 0.2859(3) 0.39990(17) 0.0345(9) Uani 1 1 d . U . . .
H5_4 H 0.736985 0.240325 0.378846 0.041 Uiso 1 1 calc R U . . .
C6_4 C 0.70699(8) 0.3136(3) 0.40157(16) 0.0312(8) Uani 1 1 d . U . . .
C7_4 C 0.78630(10) 0.2948(4) 0.4249(2) 0.0550(12) Uani 1 1 d . U . . .
C8_4 C 0.80188(15) 0.2933(7) 0.4806(3) 0.089(2) Uani 1 1 d . U . . .
H8A_4 H 0.792323 0.256243 0.501638 0.134 Uiso 1 1 calc R U . . .
H8B_4 H 0.820881 0.274176 0.480124 0.134 Uiso 1 1 calc R U . . .
H8C_4 H 0.802210 0.348644 0.495107 0.134 Uiso 1 1 calc R U . . .
C9_4 C 0.79898(16) 0.3476(7) 0.3918(4) 0.109(3) Uani 1 1 d . U . . .
H9A_4 H 0.796336 0.404697 0.401413 0.164 Uiso 1 1 calc R U . . .
H9B_4 H 0.818807 0.335497 0.394763 0.164 Uiso 1 1 calc R U . . .
H9C_4 H 0.790516 0.338780 0.356415 0.164 Uiso 1 1 calc R U . . .
C10_4 C 0.78800(16) 0.2043(6) 0.4165(4) 0.100(2) Uani 1 1 d . U . . .
H10A_4 H 0.778514 0.175512 0.441739 0.150 Uiso 1 1 calc R U . . .
H10B_4 H 0.779155 0.190775 0.382044 0.150 Uiso 1 1 calc R U . . .
H10C_4 H 0.807447 0.187492 0.420391 0.150 Uiso 1 1 calc R U . . .
S1_5 S 0.63565(3) 0.500000 0.22729(5) 0.0287(3) Uani 1 2 d DS TU P . .
O1_5 O 0.64316(5) 0.40818(19) 0.33132(10) 0.0283(6) Uani 1 1 d D U . . .
O2_5 O 0.61127(8) 0.500000 0.25404(15) 0.0322(9) Uani 1 2 d S TU P B .
O3_5 O 0.62987(10) 0.500000 0.17247(16) 0.0407(11) Uani 1 2 d S TU P B .
C1_5 C 0.6573(2) 0.3803(8) 0.2976(3) 0.0297(7) Uani 0.606(5) 1 d D U P B 1
C2_5 C 0.6750(2) 0.3106(7) 0.3030(3) 0.0335(8) Uani 0.606(5) 1 d D U P B 1
C3_5 C 0.68900(19) 0.2806(6) 0.2638(3) 0.0428(9) Uani 0.606(5) 1 d . U P B 1
H3_5 H 0.701866 0.237344 0.271742 0.051 Uiso 0.606(5) 1 calc R U P B 1
C4_5 C 0.67472(14) 0.2514(5) 0.1259(2) 0.0519(11) Uani 0.606(5) 1 d DG U P B 1
H4A_5 H 0.682855 0.228590 0.096921 0.078 Uiso 0.606(5) 1 calc R U P B 1
H4B_5 H 0.662631 0.210439 0.138579 0.078 Uiso 0.606(5) 1 calc R U P B 1
H4C_5 H 0.663913 0.300252 0.114749 0.078 Uiso 0.606(5) 1 calc R U P B 1
C7_5 C 0.69795(11) 0.2746(3) 0.16881(17) 0.0566(11) Uani 0.606(5) 1 d DG U P B
1
C8_5 C 0.71494(18) 0.1979(5) 0.1863(3) 0.077(2) Uani 0.606(5) 1 d DG U P B 1
H8A_5 H 0.723074 0.175172 0.157317 0.116 Uiso 0.606(5) 1 calc R U P B 1
H8B_5 H 0.729724 0.212801 0.213573 0.116 Uiso 0.606(5) 1 calc R U P B 1
H8C_5 H 0.702867 0.156994 0.199001 0.116 Uiso 0.606(5) 1 calc R U P B 1
C9_5 C 0.71692(16) 0.3389(5) 0.1489(3) 0.0625(17) Uani 0.606(5) 1 d DG U P B 1
H9A_5 H 0.725055 0.316228 0.119924 0.094 Uiso 0.606(5) 1 calc R U P B 1
H9B_5 H 0.706090 0.387820 0.137769 0.094 Uiso 0.606(5) 1 calc R U P B 1
H9C_5 H 0.731687 0.353771 0.176206 0.094 Uiso 0.606(5) 1 calc R U P B 1
C10_5 C 0.68519(16) 0.3104(5) 0.2142(2) 0.0513(10) Uani 0.606(5) 1 d DG U P B 1
C5_5 C 0.66937(19) 0.3795(6) 0.2069(3) 0.0434(10) Uani 0.606(5) 1 d . U P B 1
H5_5 H 0.667918 0.406348 0.174765 0.052 Uiso 0.606(5) 1 calc R U P B 1
C6_5 C 0.65515(18) 0.4126(6) 0.2452(3) 0.0334(8) Uani 0.606(5) 1 d D U P B 1
C1A_5 C 0.6585(3) 0.3777(9) 0.2944(4) 0.0297(7) Uani 0.394(5) 1 d DG U P B 2
C2A_5 C 0.6775(3) 0.3152(8) 0.3071(3) 0.0335(8) Uani 0.394(5) 1 d DG U P B 2
C3A_5 C 0.6968(2) 0.2963(6) 0.2746(4) 0.0428(9) Uani 0.394(5) 1 d G U P B 2
H3A_5 H 0.709782 0.253557 0.283230 0.051 Uiso 0.394(5) 1 calc R U P B 2
C4A_5 C 0.69706(18) 0.3399(6) 0.2295(3) 0.0519(11) Uani 0.394(5) 1 d DG U P B 2
C5A_5 C 0.6780(2) 0.4024(6) 0.2168(3) 0.0434(10) Uani 0.394(5) 1 d G U P B 2
H5A_5 H 0.678237 0.432260 0.185961 0.052 Uiso 0.394(5) 1 calc R U P B 2
C6A_5 C 0.6588(2) 0.4213(7) 0.2493(4) 0.0334(8) Uani 0.394(5) 1 d DG U P B 2
C7A_5 C 0.7193(3) 0.3175(7) 0.1932(4) 0.0566(11) Uani 0.394(5) 1 d D U P B 2
C8A_5 C 0.7477(3) 0.3177(11) 0.2236(6) 0.077(2) Uani 0.394(5) 1 d D U P B 2
H8AA_5 H 0.751759 0.372425 0.237907 0.116 Uiso 0.394(5) 1 calc R U P B 2
H8AB_5 H 0.748319 0.277751 0.251411 0.116 Uiso 0.394(5) 1 calc R U P B 2
H8AC_5 H 0.761430 0.303139 0.201256 0.116 Uiso 0.394(5) 1 calc R U P B 2
C9A_5 C 0.7197(3) 0.3790(10) 0.1522(5) 0.0625(17) Uani 0.394(5) 1 d D U P B 2
H9AA_5 H 0.723359 0.433333 0.167359 0.094 Uiso 0.394(5) 1 calc R U P B 2
H9AB_5 H 0.734289 0.365120 0.131411 0.094 Uiso 0.394(5) 1 calc R U P B 2
H9AC_5 H 0.701774 0.379311 0.130504 0.094 Uiso 0.394(5) 1 calc R U P B 2
C10A_5 C 0.7140(3) 0.2348(8) 0.1724(5) 0.0513(10) Uani 0.394(5) 1 d D U P B 2
H10A_5 H 0.713855 0.195774 0.200605 0.077 Uiso 0.394(5) 1 calc R U P B 2
H10B_5 H 0.695961 0.233838 0.150974 0.077 Uiso 0.394(5) 1 calc R U P B 2
H10C_5 H 0.728477 0.219647 0.151881 0.077 Uiso 0.394(5) 1 calc R U P B 2
O1_6 O 0.58251(6) 0.58087(19) 0.32465(11) 0.0297(6) Uani 1 1 d . U . . .
O2_6 O 0.59883(6) 0.6788(2) 0.37925(12) 0.0398(7) Uani 1 1 d . U . . .
O3_6 O 0.48949(5) 0.58076(19) 0.24216(11) 0.0292(6) Uani 1 1 d . U . . .
O4_6 O 0.45968(6) 0.6774(2) 0.25817(12) 0.0389(7) Uani 1 1 d . U . . .
O5_6 O 0.52660(15) 0.9039(4) 0.3268(2) 0.0838(16) Uani 0.675(5) 1 d D U P C 1
H5_6 H 0.516060 0.923784 0.302114 0.126 Uiso 0.675(5) 1 calc R U P C 1
O5A_6 O 0.5168(3) 0.8717(7) 0.3739(4) 0.0838(16) Uani 0.325(5) 1 d D U P C 2
H5A_6 H 0.512775 0.904804 0.349756 0.126 Uiso 0.325(5) 1 calc R U P C 2
C1_6 C 0.58019(8) 0.6467(3) 0.34798(16) 0.0350(8) Uani 1 1 d D U . . .
C8_6 C 0.48326(9) 0.6458(3) 0.26320(16) 0.0355(8) Uani 1 1 d D U . . .
C2_6 C 0.53173(10) 0.6538(2) 0.30650(13) 0.0365(9) Uani 0.675(5) 1 d G U P C 1
H2_6 H 0.532792 0.596253 0.301723 0.044 Uiso 0.675(5) 1 calc R U P C 1
C3_6 C 0.55449(8) 0.6962(3) 0.33069(14) 0.0415(9) Uani 0.675(5) 1 d DG U P C 1
C4_6 C 0.55294(8) 0.7804(3) 0.33768(15) 0.0512(10) Uani 0.675(5) 1 d G U P C 1
H4_6 H 0.568488 0.809425 0.354209 0.061 Uiso 0.675(5) 1 calc R U P C 1
C5_6 C 0.52864(9) 0.8221(2) 0.32048(16) 0.0572(10) Uani 0.675(5) 1 d DG U P C 1
C6_6 C 0.50588(7) 0.7796(3) 0.29630(15) 0.0512(10) Uani 0.675(5) 1 d G U P C 1
H6_6 H 0.489274 0.808133 0.284545 0.061 Uiso 0.675(5) 1 calc R U P C 1
C7_6 C 0.50743(8) 0.6955(3) 0.28931(13) 0.0412(9) Uani 0.675(5) 1 d DG U P C 1
C2A_6 C 0.5299(2) 0.6449(5) 0.3136(3) 0.0365(9) Uani 0.325(5) 1 d G U P C 2
H2A_6 H 0.532646 0.592519 0.299389 0.044 Uiso 0.325(5) 1 calc R U P C 2
C3A_6 C 0.55146(16) 0.6828(6) 0.3447(4) 0.0415(9) Uani 0.325(5) 1 d DG U P C 2
C4A_6 C 0.54749(16) 0.7594(6) 0.3655(4) 0.0512(10) Uani 0.325(5) 1 d G U P C 2
H4A_6 H 0.562204 0.785364 0.386720 0.061 Uiso 0.325(5) 1 calc R U P C 2
C5A_6 C 0.52197(18) 0.7981(5) 0.3551(3) 0.0572(10) Uani 0.325(5) 1 d DG U P C 2
C6A_6 C 0.50044(15) 0.7602(6) 0.3240(4) 0.0512(10) Uani 0.325(5) 1 d G U P C 2
H6A_6 H 0.483004 0.786611 0.316989 0.061 Uiso 0.325(5) 1 calc R U P C 2
C7A_6 C 0.50442(19) 0.6836(6) 0.3033(4) 0.0412(9) Uani 0.325(5) 1 d DG U P C 2
N1_9 N 0.54665(11) 0.500000 0.2270(2) 0.0444(14) Uani 1 2 d S TU P . .
C1_9 C 0.55142(10) 0.5762(4) 0.19874(19) 0.0512(14) Uani 1 1 d . U . . .
H1A_9 H 0.547904 0.623838 0.219515 0.077 Uiso 1 1 calc R U . . .
H1B_9 H 0.570611 0.577548 0.191573 0.077 Uiso 1 1 calc R U . . .
H1C_9 H 0.538888 0.577545 0.166492 0.077 Uiso 1 1 calc R U . . .


_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 2.2460(17) . ?
Mg1 O1_1 2.060(3) . ?
Mg1 O1_2 2.076(3) . ?
Mg1 O2_2 2.037(3) . ?
Mg1 O2_3 2.016(3) . ?
Mg1 O4_6 1.994(3) 2_656 ?
Mg2 O1 2.159(4) . ?
Mg2 O1_2 2.072(3) 6_565 ?
Mg2 O1_2 2.072(3) . ?
Mg2 O4_2 2.054(4) . ?
Mg2 O1_3 2.048(3) . ?
Mg2 O1_3 2.048(3) 6_565 ?
Mg3 O2 2.172(4) . ?
Mg3 O3_3 2.011(3) 6_565 ?
Mg3 O3_3 2.011(3) . ?
Mg3 O1_4 2.094(3) 6_565 ?
Mg3 O1_4 2.094(3) . ?
Mg3 O4_4 2.045(4) . ?
Mg4 O2 2.2884(17) . ?
Mg4 O4_3 2.034(3) . ?
Mg4 O1_4 2.079(3) 6_565 ?
Mg4 O2_4 2.036(3) 6_565 ?
Mg4 O1_5 2.114(3) 6_565 ?
Mg4 O2_6 2.015(3) . ?
Mg5 O2 2.105(4) . ?
Mg5 O1_5 2.064(3) . ?
Mg5 O1_5 2.064(3) 6_565 ?
Mg5 O2_5 2.051(4) . ?
Mg5 O1_6 2.021(3) 6_565 ?
Mg5 O1_6 2.021(3) . ?
Mg6 O1 2.087(4) . ?
Mg6 O1_1 2.053(3) 6_565 ?
Mg6 O1_1 2.053(3) . ?
Mg6 O2_1 2.076(4) . ?
Mg6 O3_6 2.017(3) 5_666 ?
Mg6 O3_6 2.017(3) 2_656 ?
O1 H1 0.94(2) . ?
O2 H2 0.98(2) . ?
S1_1 O2_1 1.449(4) . ?
S1_1 O3_1 1.435(4) . ?
S1_1 C6_1 1.730(4) . ?
S1_1 C6_1 1.730(6) 6_565 ?
S1_1 C6A_1 1.742(6) . ?
S1_1 C6A_1 1.742(12) 6_565 ?
O1_1 C1_1 1.443(4) . ?
O1_1 C1A_1 1.402(6) . ?
C1_1 C2_1 1.3900 . ?
C1_1 C6_1 1.3900 . ?
C2_1 C3_1 1.3900 . ?
C2_1 S1_2 1.762(4) . ?
C3_1 H3_1 0.9500 . ?
C3_1 C4_1 1.3900 . ?
C4_1 C5_1 1.3900 . ?
C4_1 C7_1 1.599(8) . ?
C5_1 H5_1 0.9500 . ?
C5_1 C6_1 1.3900 . ?
C7_1 C8_1 1.522(6) . ?
C7_1 C9_1 1.521(6) . ?
C7_1 C10_1 1.522(6) . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
C1A_1 C2A_1 1.3900 . ?
C1A_1 C6A_1 1.3900 . ?
C2A_1 C3A_1 1.3900 . ?
C2A_1 S1_2 1.729(6) . ?
C3A_1 H3A_1 0.9500 . ?
C3A_1 C4A_1 1.3900 . ?
C4A_1 C5A_1 1.3900 . ?
C4A_1 C7A_1 1.610(11) . ?
C5A_1 H5A_1 0.9500 . ?
C5A_1 C6A_1 1.3900 . ?
C7A_1 C8A_1 1.522(6) . ?
C7A_1 C9A_1 1.522(6) . ?
C7A_1 C10A_1 1.522(6) . ?
C8A_1 H8AA_1 0.9800 . ?
C8A_1 H8AB_1 0.9800 . ?
C8A_1 H8AC_1 0.9800 . ?
C9A_1 H9AA_1 0.9800 . ?
C9A_1 H9AB_1 0.9800 . ?
C9A_1 H9AC_1 0.9800 . ?
C10A_1 H10D_1 0.9800 . ?
C10A_1 H10E_1 0.9800 . ?
C10A_1 H10F_1 0.9800 . ?
S1_2 O2_2 1.449(3) . ?
S1_2 O3_2 1.425(4) . ?
S1_2 C6_2 1.763(5) . ?
S2_2 O4_2 1.445(4) . ?
S2_2 O5_2 1.423(5) . ?
S2_2 C2_2 1.750(6) 6_565 ?
S2_2 C2_2 1.750(6) . ?
O1_2 C1_2 1.310(5) . ?
C1_2 C2_2 1.430(6) . ?
C1_2 C6_2 1.410(7) . ?
C2_2 C3_2 1.392(7) . ?
C3_2 H3_2 0.9500 . ?
C3_2 C4_2 1.334(11) . ?
C4_2 C5_2 1.383(10) . ?
C4_2 C7_2 1.610(11) . ?
C5_2 H5_2 0.9500 . ?
C5_2 C6_2 1.378(7) . ?
C7_2 C8_2 1.571(12) . ?
C7_2 C9_2 1.497(11) . ?
C7_2 C10_2 1.468(12) . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
O1_3 C1_3 1.257(6) . ?
O2_3 C1_3 1.256(5) . ?
O3_3 C8_3 1.238(5) . ?
O4_3 C8_3 1.254(5) . ?
O5_3 H5_3 0.8400 . ?
O5_3 C5_3 1.360(7) . ?
C1_3 C3_3 1.506(6) . ?
C2_3 H2_3 0.9500 . ?
C2_3 C3_3 1.392(6) . ?
C2_3 C7_3 1.398(6) . ?
C3_3 C4_3 1.373(7) . ?
C4_3 H4_3 0.9500 . ?
C4_3 C5_3 1.399(7) . ?
C5_3 C6_3 1.387(7) . ?
C6_3 H6_3 0.9500 . ?
C6_3 C7_3 1.377(7) . ?
C7_3 C8_3 1.517(6) . ?
S1_4 O2_4 1.453(3) . ?
S1_4 O3_4 1.426(3) . ?
S1_4 C6_4 1.759(4) . ?
S1_4 C2_5 1.769(8) . ?
S1_4 C2A_5 1.712(7) . ?
S2_4 O4_4 1.450(4) . ?
S2_4 O5_4 1.439(4) . ?
S2_4 C2_4 1.759(5) 6_565 ?
S2_4 C2_4 1.759(5) . ?
O1_4 C1_4 1.292(5) . ?
C1_4 C2_4 1.424(6) . ?
C1_4 C6_4 1.427(6) . ?
C2_4 C3_4 1.394(6) . ?
C3_4 H3_4 0.9500 . ?
C3_4 C4_4 1.390(7) . ?
C4_4 C5_4 1.378(7) . ?
C4_4 C7_4 1.524(6) . ?
C5_4 H5_4 0.9500 . ?
C5_4 C6_4 1.406(6) . ?
C7_4 C8_4 1.565(9) . ?
C7_4 C9_4 1.426(10) . ?
C7_4 C10_4 1.497(11) . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 0.9800 . ?
C10_4 H10A_4 0.9800 . ?
C10_4 H10B_4 0.9800 . ?
C10_4 H10C_4 0.9800 . ?
S1_5 O2_5 1.462(4) . ?
S1_5 O3_5 1.437(4) . ?
S1_5 C6_5 1.746(8) 6_565 ?
S1_5 C6_5 1.746(8) . ?
S1_5 C6A_5 1.756(7) . ?
S1_5 C6A_5 1.756(14) 6_565 ?
O1_5 C1_5 1.280(8) . ?
O1_5 C1A_5 1.397(7) . ?
C1_5 C2_5 1.425(11) . ?
C1_5 C6_5 1.471(10) . ?
C2_5 C3_5 1.401(11) . ?
C3_5 H3_5 0.9500 . ?
C3_5 C10_5 1.386(10) . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
C4_5 C7_5 1.5400 . ?
C7_5 C8_5 1.5383 . ?
C7_5 C9_5 1.5385 . ?
C7_5 C10_5 1.5381 . ?
C8_5 H8A_5 0.9800 . ?
C8_5 H8B_5 0.9800 . ?
C8_5 H8C_5 0.9800 . ?
C9_5 H9A_5 0.9800 . ?
C9_5 H9B_5 0.9800 . ?
C9_5 H9C_5 0.9800 . ?
C10_5 C5_5 1.367(12) . ?
C5_5 H5_5 0.9500 . ?
C5_5 C6_5 1.407(11) . ?
C1A_5 C2A_5 1.3900 . ?
C1A_5 C6A_5 1.3900 . ?
C2A_5 C3A_5 1.3900 . ?
C3A_5 H3A_5 0.9500 . ?
C3A_5 C4A_5 1.3900 . ?
C4A_5 C5A_5 1.3900 . ?
C4A_5 C7A_5 1.584(12) . ?
C5A_5 H5A_5 0.9500 . ?
C5A_5 C6A_5 1.3900 . ?
C7A_5 C8A_5 1.503(15) . ?
C7A_5 C9A_5 1.481(15) . ?
C7A_5 C10A_5 1.468(15) . ?
C8A_5 H8AA_5 0.9800 . ?
C8A_5 H8AB_5 0.9800 . ?
C8A_5 H8AC_5 0.9800 . ?
C9A_5 H9AA_5 0.9800 . ?
C9A_5 H9AB_5 0.9800 . ?
C9A_5 H9AC_5 0.9800 . ?
C10A_5 H10A_5 0.9800 . ?
C10A_5 H10B_5 0.9800 . ?
C10A_5 H10C_5 0.9800 . ?
O1_6 C1_6 1.252(6) . ?
O2_6 C1_6 1.258(5) . ?
O3_6 C8_6 1.254(6) . ?
O4_6 C8_6 1.252(5) . ?
O5_6 H5_6 0.8400 . ?
O5_6 C5_6 1.352(8) . ?
O5A_6 H5A_6 0.8400 . ?
O5A_6 C5A_6 1.336(12) . ?
C1_6 C3_6 1.511(5) . ?
C1_6 C3A_6 1.512(8) . ?
C8_6 C7_6 1.519(5) . ?
C8_6 C7A_6 1.508(7) . ?
C2_6 H2_6 0.9500 . ?
C2_6 C3_6 1.3900 . ?
C2_6 C7_6 1.3900 . ?
C3_6 C4_6 1.3900 . ?
C4_6 H4_6 0.9500 . ?
C4_6 C5_6 1.3900 . ?
C5_6 C6_6 1.3900 . ?
C6_6 H6_6 0.9500 . ?
C6_6 C7_6 1.3900 . ?
C2A_6 H2A_6 0.9500 . ?
C2A_6 C3A_6 1.3900 . ?
C2A_6 C7A_6 1.3900 . ?
C3A_6 C4A_6 1.3900 . ?
C4A_6 H4A_6 0.9500 . ?
C4A_6 C5A_6 1.3900 . ?
C5A_6 C6A_6 1.3900 . ?
C6A_6 H6A_6 0.9500 . ?
C6A_6 C7A_6 1.3900 . ?
N1_9 C1_9 1.485(7) . ?
N1_9 C1_9 1.485(7) 6_565 ?
C1_9 H1A_9 0.9800 . ?
C1_9 H1B_9 0.9800 . ?
C1_9 H1C_9 0.9800 . ?

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_1 Mg1 O1 77.91(13) . . ?
O1_1 Mg1 O1_2 89.64(12) . . ?
O1_2 Mg1 O1 79.90(14) . . ?
O2_2 Mg1 O1 161.38(14) . . ?
O2_2 Mg1 O1_1 87.77(12) . . ?
O2_2 Mg1 O1_2 88.27(13) . . ?
O2_3 Mg1 O1 104.88(15) . . ?
O2_3 Mg1 O1_1 177.14(15) . . ?
O2_3 Mg1 O1_2 91.43(13) . . ?
O2_3 Mg1 O2_2 89.62(14) . . ?
O4_6 Mg1 O1 100.60(15) 2_656 . ?
O4_6 Mg1 O1_1 93.75(13) 2_656 . ?
O4_6 Mg1 O1_2 176.60(14) 2_656 . ?
O4_6 Mg1 O2_2 92.06(14) 2_656 . ?
O4_6 Mg1 O2_3 85.19(14) 2_656 . ?
O1_2 Mg2 O1 82.09(11) 6_565 . ?
O1_2 Mg2 O1 82.09(11) . . ?
O1_2 Mg2 O1_2 91.65(18) 6_565 . ?
O4_2 Mg2 O1 164.07(18) . . ?
O4_2 Mg2 O1_2 86.84(13) . . ?
O4_2 Mg2 O1_2 86.84(13) . 6_565 ?
O1_3 Mg2 O1 103.53(13) 6_565 . ?
O1_3 Mg2 O1 103.53(13) . . ?
O1_3 Mg2 O1_2 172.23(14) . 6_565 ?
O1_3 Mg2 O1_2 94.42(12) 6_565 6_565 ?
O1_3 Mg2 O1_2 172.24(14) 6_565 . ?
O1_3 Mg2 O1_2 94.42(12) . . ?
O1_3 Mg2 O4_2 88.66(14) . . ?
O1_3 Mg2 O4_2 88.66(14) 6_565 . ?
O1_3 Mg2 O1_3 79.14(19) 6_565 . ?
O3_3 Mg3 O2 99.52(12) . . ?
O3_3 Mg3 O2 99.53(13) 6_565 . ?
O3_3 Mg3 O3_3 82.92(18) . 6_565 ?
O3_3 Mg3 O1_4 92.89(12) . 6_565 ?
O3_3 Mg3 O1_4 175.35(14) 6_565 6_565 ?
O3_3 Mg3 O1_4 175.34(14) . . ?
O3_3 Mg3 O1_4 92.88(12) 6_565 . ?
O3_3 Mg3 O4_4 91.40(13) . . ?
O3_3 Mg3 O4_4 91.40(13) 6_565 . ?
O1_4 Mg3 O2 83.12(11) 6_565 . ?
O1_4 Mg3 O2 83.12(11) . . ?
O1_4 Mg3 O1_4 91.23(17) . 6_565 ?
O4_4 Mg3 O2 165.38(17) . . ?
O4_4 Mg3 O1_4 86.67(12) . 6_565 ?
O4_4 Mg3 O1_4 86.67(12) . . ?
O4_3 Mg4 O2 105.47(14) . . ?
O4_3 Mg4 O1_4 93.06(12) . 6_565 ?
O4_3 Mg4 O2_4 89.37(13) . 6_565 ?
O4_3 Mg4 O1_5 174.98(15) . 6_565 ?
O1_4 Mg4 O2 80.65(13) 6_565 . ?
O1_4 Mg4 O1_5 89.42(12) 6_565 6_565 ?
O2_4 Mg4 O2 161.47(13) 6_565 . ?
O2_4 Mg4 O1_4 87.65(12) 6_565 6_565 ?
O2_4 Mg4 O1_5 86.37(12) 6_565 6_565 ?
O1_5 Mg4 O2 79.23(13) 6_565 . ?
O2_6 Mg4 O2 99.13(14) . . ?
O2_6 Mg4 O4_3 84.24(13) . . ?
O2_6 Mg4 O1_4 177.14(14) . 6_565 ?
O2_6 Mg4 O2_4 93.25(14) . 6_565 ?
O2_6 Mg4 O1_5 93.34(13) . 6_565 ?
O1_5 Mg5 O2 84.74(11) . . ?
O1_5 Mg5 O2 84.74(11) 6_565 . ?
O1_5 Mg5 O1_5 93.16(18) 6_565 . ?
O2_5 Mg5 O2 167.58(18) . . ?
O2_5 Mg5 O1_5 86.73(12) . . ?
O2_5 Mg5 O1_5 86.73(12) . 6_565 ?
O1_6 Mg5 O2 102.14(13) 6_565 . ?
O1_6 Mg5 O2 102.14(13) . . ?
O1_6 Mg5 O1_5 92.30(12) . 6_565 ?
O1_6 Mg5 O1_5 92.30(12) 6_565 . ?
O1_6 Mg5 O1_5 171.60(14) . . ?
O1_6 Mg5 O1_5 171.59(14) 6_565 6_565 ?
O1_6 Mg5 O2_5 87.20(13) . . ?
O1_6 Mg5 O2_5 87.20(13) 6_565 . ?
O1_6 Mg5 O1_6 81.60(18) 6_565 . ?
O1_1 Mg6 O1 81.81(11) . . ?
O1_1 Mg6 O1 81.80(11) 6_565 . ?
O1_1 Mg6 O1_1 92.49(17) . 6_565 ?
O1_1 Mg6 O2_1 86.68(11) 6_565 . ?
O1_1 Mg6 O2_1 86.67(11) . . ?
O2_1 Mg6 O1 163.29(17) . . ?
O3_6 Mg6 O1 103.75(13) 2_656 . ?
O3_6 Mg6 O1 103.75(13) 5_666 . ?
O3_6 Mg6 O1_1 172.87(14) 5_666 . ?
O3_6 Mg6 O1_1 172.87(14) 2_656 6_565 ?
O3_6 Mg6 O1_1 92.73(12) 5_666 6_565 ?
O3_6 Mg6 O1_1 92.73(12) 2_656 . ?
O3_6 Mg6 O2_1 88.79(13) 5_666 . ?
O3_6 Mg6 O2_1 88.79(13) 2_656 . ?
O3_6 Mg6 O3_6 81.66(18) 5_666 2_656 ?
Mg1 O1 Mg1 154.01(19) . 6_565 ?
Mg1 O1 H1 102.99(10) . . ?
Mg1 O1 H1 103.00(10) 6_565 . ?
Mg2 O1 Mg1 85.96(10) . 6_565 ?
Mg2 O1 Mg1 85.96(10) . . ?
Mg2 O1 H1 108(4) . . ?
Mg6 O1 Mg1 88.06(10) . . ?
Mg6 O1 Mg1 88.06(10) . 6_565 ?
Mg6 O1 Mg2 153.1(2) . . ?
Mg6 O1 H1 99(4) . . ?
Mg3 O2 Mg4 85.24(10) . . ?
Mg3 O2 Mg4 85.23(10) . 6_565 ?
Mg3 O2 H2 102.4(9) . . ?
Mg4 O2 Mg4 150.82(18) 6_565 . ?
Mg4 O2 H2 116(6) . . ?
Mg4 O2 H2 93(6) 6_565 . ?
Mg5 O2 Mg3 149.4(2) . . ?
Mg5 O2 Mg4 87.16(10) . 6_565 ?
Mg5 O2 Mg4 87.16(10) . . ?
Mg5 O2 H2 107.6(9) . . ?
O2_1 S1_1 Mg6 33.90(15) . . ?
O2_1 S1_1 C6_1 107.0(2) . . ?
O2_1 S1_1 C6_1 107.0(5) . 6_565 ?
O2_1 S1_1 C6A_1 111.8(3) . . ?
O2_1 S1_1 C6A_1 111.8(7) . 6_565 ?
O3_1 S1_1 Mg6 149.95(18) . . ?
O3_1 S1_1 O2_1 116.1(2) . . ?
O3_1 S1_1 C6_1 106.8(4) . 6_565 ?
O3_1 S1_1 C6_1 106.8(2) . . ?
O3_1 S1_1 C6A_1 111.4(3) . . ?
O3_1 S1_1 C6A_1 111.4(6) . 6_565 ?
C6_1 S1_1 Mg6 89.1(4) 6_565 . ?
C6_1 S1_1 Mg6 89.06(18) . . ?
C6_1 S1_1 C6_1 113.4(6) 6_565 . ?
C6_1 S1_1 C6A_1 10.8(8) 6_565 6_565 ?
C6_1 S1_1 C6A_1 102.6(6) . 6_565 ?
C6A_1 S1_1 Mg6 88.9(3) . . ?
C6A_1 S1_1 Mg6 88.9(7) 6_565 . ?
C6A_1 S1_1 C6A_1 91.8(10) 6_565 . ?
Mg6 O1_1 Mg1 94.23(12) . . ?
C1_1 O1_1 Mg1 131.7(3) . . ?
C1_1 O1_1 Mg6 133.0(3) . . ?
C1A_1 O1_1 Mg1 132.6(4) . . ?
C1A_1 O1_1 Mg6 133.1(4) . . ?
S1_1 O2_1 Mg6 123.2(2) . . ?
C2_1 C1_1 O1_1 120.4(4) . . ?
C2_1 C1_1 C6_1 120.0 . . ?
C6_1 C1_1 O1_1 119.4(4) . . ?
C1_1 C2_1 S1_2 124.5(3) . . ?
C3_1 C2_1 C1_1 120.0 . . ?
C3_1 C2_1 S1_2 115.4(3) . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C2_1 C3_1 C4_1 120.0 . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C3_1 C4_1 C7_1 122.2(4) . . ?
C5_1 C4_1 C3_1 120.0 . . ?
C5_1 C4_1 C7_1 117.7(4) . . ?
C4_1 C5_1 H5_1 120.0 . . ?
C6_1 C5_1 C4_1 120.0 . . ?
C6_1 C5_1 H5_1 120.0 . . ?
C1_1 C6_1 S1_1 126.4(3) . . ?
C5_1 C6_1 S1_1 113.6(3) . . ?
C5_1 C6_1 C1_1 120.0 . . ?
C8_1 C7_1 C4_1 109.2(6) . . ?
C8_1 C7_1 C10_1 108.5(4) . . ?
C9_1 C7_1 C4_1 111.4(6) . . ?
C9_1 C7_1 C8_1 108.5(4) . . ?
C9_1 C7_1 C10_1 108.5(4) . . ?
C10_1 C7_1 C4_1 110.7(7) . . ?
C7_1 C8_1 H8A_1 109.5 . . ?
C7_1 C8_1 H8B_1 109.5 . . ?
C7_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C7_1 C9_1 H9A_1 109.5 . . ?
C7_1 C9_1 H9B_1 109.5 . . ?
C7_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C7_1 C10_1 H10A_1 109.5 . . ?
C7_1 C10_1 H10B_1 109.5 . . ?
C7_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
C2A_1 C1A_1 O1_1 118.8(6) . . ?
C2A_1 C1A_1 C6A_1 120.0 . . ?
C6A_1 C1A_1 O1_1 121.2(6) . . ?
C1A_1 C2A_1 C3A_1 120.0 . . ?
C1A_1 C2A_1 S1_2 127.7(5) . . ?
C3A_1 C2A_1 S1_2 111.9(5) . . ?
C2A_1 C3A_1 H3A_1 120.0 . . ?
C4A_1 C3A_1 C2A_1 120.0 . . ?
C4A_1 C3A_1 H3A_1 120.0 . . ?
C3A_1 C4A_1 C5A_1 120.0 . . ?
C3A_1 C4A_1 C7A_1 121.1(5) . . ?
C5A_1 C4A_1 C7A_1 118.7(5) . . ?
C4A_1 C5A_1 H5A_1 120.0 . . ?
C6A_1 C5A_1 C4A_1 120.0 . . ?
C6A_1 C5A_1 H5A_1 120.0 . . ?
C1A_1 C6A_1 S1_1 125.3(5) . . ?
C5A_1 C6A_1 S1_1 114.6(5) . . ?
C5A_1 C6A_1 C1A_1 120.0 . . ?
C8A_1 C7A_1 C4A_1 110.6(7) . . ?
C8A_1 C7A_1 C9A_1 108.4(4) . . ?
C9A_1 C7A_1 C4A_1 109.2(7) . . ?
C10A_1 C7A_1 C4A_1 111.7(7) . . ?
C10A_1 C7A_1 C8A_1 108.4(4) . . ?
C10A_1 C7A_1 C9A_1 108.4(4) . . ?
C7A_1 C8A_1 H8AA_1 109.5 . . ?
C7A_1 C8A_1 H8AB_1 109.5 . . ?
C7A_1 C8A_1 H8AC_1 109.5 . . ?
H8AA_1 C8A_1 H8AB_1 109.5 . . ?
H8AA_1 C8A_1 H8AC_1 109.5 . . ?
H8AB_1 C8A_1 H8AC_1 109.5 . . ?
C7A_1 C9A_1 H9AA_1 109.5 . . ?
C7A_1 C9A_1 H9AB_1 109.5 . . ?
C7A_1 C9A_1 H9AC_1 109.5 . . ?
H9AA_1 C9A_1 H9AB_1 109.5 . . ?
H9AA_1 C9A_1 H9AC_1 109.5 . . ?
H9AB_1 C9A_1 H9AC_1 109.5 . . ?
C7A_1 C10A_1 H10D_1 109.5 . . ?
C7A_1 C10A_1 H10E_1 109.5 . . ?
C7A_1 C10A_1 H10F_1 109.5 . . ?
H10D_1 C10A_1 H10E_1 109.5 . . ?
H10D_1 C10A_1 H10F_1 109.5 . . ?
H10E_1 C10A_1 H10F_1 109.5 . . ?
C2_1 S1_2 Mg1 89.79(18) . . ?
C2_1 S1_2 C6_2 110.7(3) . . ?
C2A_1 S1_2 Mg1 88.2(3) . . ?
C2A_1 S1_2 C6_2 98.2(4) . . ?
O2_2 S1_2 Mg1 33.85(13) . . ?
O2_2 S1_2 C2_1 106.7(2) . . ?
O2_2 S1_2 C2A_1 111.2(3) . . ?
O2_2 S1_2 C6_2 109.0(2) . . ?
O3_2 S1_2 Mg1 150.10(15) . . ?
O3_2 S1_2 C2_1 105.9(2) . . ?
O3_2 S1_2 C2A_1 112.4(3) . . ?
O3_2 S1_2 O2_2 116.3(2) . . ?
O3_2 S1_2 C6_2 108.2(2) . . ?
C6_2 S1_2 Mg1 88.95(16) . . ?
O4_2 S2_2 Mg2 34.04(17) . . ?
O4_2 S2_2 C2_2 108.64(18) . 6_565 ?
O4_2 S2_2 C2_2 108.64(18) . . ?
O5_2 S2_2 Mg2 150.3(2) . . ?
O5_2 S2_2 O4_2 116.2(3) . . ?
O5_2 S2_2 C2_2 107.83(19) . . ?
O5_2 S2_2 C2_2 107.84(19) . 6_565 ?
C2_2 S2_2 Mg2 89.18(15) . . ?
C2_2 S2_2 Mg2 89.17(15) 6_565 . ?
C2_2 S2_2 C2_2 107.3(3) . 6_565 ?
Mg2 O1_2 Mg1 92.78(12) . . ?
C1_2 O1_2 Mg1 132.4(3) . . ?
C1_2 O1_2 Mg2 133.9(3) . . ?
S1_2 O2_2 Mg1 122.8(2) . . ?
S2_2 O4_2 Mg2 122.8(3) . . ?
O1_2 C1_2 C2_2 122.4(4) . . ?
O1_2 C1_2 C6_2 123.7(4) . . ?
C6_2 C1_2 C2_2 113.8(4) . . ?
C1_2 C2_2 S2_2 123.1(4) . . ?
C3_2 C2_2 S2_2 115.4(4) . . ?
C3_2 C2_2 C1_2 121.5(5) . . ?
C2_2 C3_2 H3_2 118.2 . . ?
C4_2 C3_2 C2_2 123.5(6) . . ?
C4_2 C3_2 H3_2 118.2 . . ?
C3_2 C4_2 C5_2 116.1(6) . . ?
C3_2 C4_2 C7_2 118.8(7) . . ?
C5_2 C4_2 C7_2 125.0(7) . . ?
C4_2 C5_2 H5_2 118.3 . . ?
C6_2 C5_2 C4_2 123.4(7) . . ?
C6_2 C5_2 H5_2 118.3 . . ?
C1_2 C6_2 S1_2 122.7(3) . . ?
C5_2 C6_2 S1_2 115.7(5) . . ?
C5_2 C6_2 C1_2 121.6(5) . . ?
C8_2 C7_2 C4_2 104.9(7) . . ?
C9_2 C7_2 C4_2 106.4(7) . . ?
C9_2 C7_2 C8_2 110.3(8) . . ?
C10_2 C7_2 C4_2 109.9(8) . . ?
C10_2 C7_2 C8_2 106.1(8) . . ?
C10_2 C7_2 C9_2 118.4(8) . . ?
C7_2 C8_2 H8A_2 109.5 . . ?
C7_2 C8_2 H8B_2 109.5 . . ?
C7_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C7_2 C9_2 H9A_2 109.5 . . ?
C7_2 C9_2 H9B_2 109.5 . . ?
C7_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C7_2 C10_2 H10A_2 109.5 . . ?
C7_2 C10_2 H10B_2 109.5 . . ?
C7_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
C1_3 O1_3 Mg2 127.6(3) . . ?
C1_3 O2_3 Mg1 129.3(3) . . ?
C8_3 O3_3 Mg3 132.6(3) . . ?
C8_3 O4_3 Mg4 124.4(3) . . ?
C5_3 O5_3 H5_3 109.5 . . ?
O1_3 C1_3 C3_3 117.6(4) . . ?
O2_3 C1_3 O1_3 124.8(4) . . ?
O2_3 C1_3 C3_3 117.6(4) . . ?
C3_3 C2_3 H2_3 120.9 . . ?
C3_3 C2_3 C7_3 118.3(4) . . ?
C7_3 C2_3 H2_3 120.9 . . ?
C2_3 C3_3 C1_3 119.5(4) . . ?
C4_3 C3_3 C1_3 119.3(4) . . ?
C4_3 C3_3 C2_3 121.2(4) . . ?
C3_3 C4_3 H4_3 120.0 . . ?
C3_3 C4_3 C5_3 120.0(5) . . ?
C5_3 C4_3 H4_3 120.0 . . ?
O5_3 C5_3 C4_3 120.5(5) . . ?
O5_3 C5_3 C6_3 120.1(5) . . ?
C6_3 C5_3 C4_3 119.4(5) . . ?
C5_3 C6_3 H6_3 119.9 . . ?
C7_3 C6_3 C5_3 120.1(5) . . ?
C7_3 C6_3 H6_3 119.9 . . ?
C2_3 C7_3 C8_3 118.9(4) . . ?
C6_3 C7_3 C2_3 120.9(4) . . ?
C6_3 C7_3 C8_3 120.1(4) . . ?
O3_3 C8_3 O4_3 125.5(4) . . ?
O3_3 C8_3 C7_3 116.7(3) . . ?
O4_3 C8_3 C7_3 117.8(4) . . ?
O2_4 S1_4 Mg4 33.39(13) . 6_565 ?
O2_4 S1_4 C6_4 109.06(18) . . ?
O2_4 S1_4 C2_5 108.1(3) . . ?
O2_4 S1_4 C2A_5 110.6(4) . . ?
O3_4 S1_4 Mg4 149.05(14) . 6_565 ?
O3_4 S1_4 O2_4 115.68(19) . . ?
O3_4 S1_4 C6_4 108.1(2) . . ?
O3_4 S1_4 C2_5 107.8(4) . . ?
O3_4 S1_4 C2A_5 109.9(4) . . ?
C6_4 S1_4 Mg4 89.05(15) . 6_565 ?
C6_4 S1_4 C2_5 107.8(4) . . ?
C2_5 S1_4 Mg4 90.2(3) . 6_565 ?
C2A_5 S1_4 C6_4 102.6(6) . . ?
O4_4 S2_4 Mg3 34.00(16) . . ?
O4_4 S2_4 C2_4 109.79(16) . 6_565 ?
O4_4 S2_4 C2_4 109.79(16) . . ?
O5_4 S2_4 Mg3 149.39(19) . . ?
O5_4 S2_4 O4_4 115.4(2) . . ?
O5_4 S2_4 C2_4 108.52(17) . 6_565 ?
O5_4 S2_4 C2_4 108.53(17) . . ?
C2_4 S2_4 Mg3 89.67(13) 6_565 . ?
C2_4 S2_4 Mg3 89.67(13) . . ?
C2_4 S2_4 C2_4 104.2(3) 6_565 . ?
Mg4 O1_4 Mg3 92.81(12) 6_565 . ?
C1_4 O1_4 Mg3 133.8(3) . . ?
C1_4 O1_4 Mg4 132.7(3) . 6_565 ?
S1_4 O2_4 Mg4 123.48(19) . 6_565 ?
S2_4 O4_4 Mg3 122.6(2) . . ?
O1_4 C1_4 C2_4 123.3(4) . . ?
O1_4 C1_4 C6_4 124.2(4) . . ?
C2_4 C1_4 C6_4 112.5(3) . . ?
C1_4 C2_4 S2_4 122.3(3) . . ?
C3_4 C2_4 S2_4 114.1(3) . . ?
C3_4 C2_4 C1_4 123.4(4) . . ?
C2_4 C3_4 H3_4 118.8 . . ?
C4_4 C3_4 C2_4 122.3(4) . . ?
C4_4 C3_4 H3_4 118.8 . . ?
C3_4 C4_4 C7_4 121.1(5) . . ?
C5_4 C4_4 C3_4 116.3(4) . . ?
C5_4 C4_4 C7_4 122.6(5) . . ?
C4_4 C5_4 H5_4 118.9 . . ?
C4_4 C5_4 C6_4 122.2(4) . . ?
C6_4 C5_4 H5_4 118.9 . . ?
C1_4 C6_4 S1_4 122.2(3) . . ?
C5_4 C6_4 S1_4 114.6(3) . . ?
C5_4 C6_4 C1_4 123.2(4) . . ?
C4_4 C7_4 C8_4 107.6(5) . . ?
C9_4 C7_4 C4_4 110.0(5) . . ?
C9_4 C7_4 C8_4 112.9(7) . . ?
C9_4 C7_4 C10_4 118.0(7) . . ?
C10_4 C7_4 C4_4 111.9(6) . . ?
C10_4 C7_4 C8_4 95.4(7) . . ?
C7_4 C8_4 H8A_4 109.5 . . ?
C7_4 C8_4 H8B_4 109.5 . . ?
C7_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C7_4 C9_4 H9A_4 109.5 . . ?
C7_4 C9_4 H9B_4 109.5 . . ?
C7_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C7_4 C10_4 H10A_4 109.5 . . ?
C7_4 C10_4 H10B_4 109.5 . . ?
C7_4 C10_4 H10C_4 109.5 . . ?
H10A_4 C10_4 H10B_4 109.5 . . ?
H10A_4 C10_4 H10C_4 109.5 . . ?
H10B_4 C10_4 H10C_4 109.5 . . ?
O2_5 S1_5 Mg5 34.08(16) . . ?
O2_5 S1_5 C6_5 108.6(3) . 6_565 ?
O2_5 S1_5 C6_5 108.6(3) . . ?
O2_5 S1_5 C6A_5 111.6(4) . . ?
O2_5 S1_5 C6A_5 111.6(9) . 6_565 ?
O3_5 S1_5 Mg5 149.1(2) . . ?
O3_5 S1_5 O2_5 115.1(3) . . ?
O3_5 S1_5 C6_5 107.4(3) . 6_565 ?
O3_5 S1_5 C6_5 107.4(3) . . ?
O3_5 S1_5 C6A_5 111.4(4) . . ?
O3_5 S1_5 C6A_5 111.4(8) . 6_565 ?
C6_5 S1_5 Mg5 89.7(3) . . ?
C6_5 S1_5 Mg5 89.7(3) 6_565 . ?
C6_5 S1_5 C6_5 109.7(7) . 6_565 ?
C6_5 S1_5 C6A_5 7.9(10) 6_565 6_565 ?
C6_5 S1_5 C6A_5 101.9(7) . 6_565 ?
C6A_5 S1_5 Mg5 89.0(3) . . ?
C6A_5 S1_5 Mg5 89.0(8) 6_565 . ?
Mg5 O1_5 Mg4 93.03(12) . 6_565 ?
C1_5 O1_5 Mg4 132.0(5) . 6_565 ?
C1_5 O1_5 Mg5 134.4(5) . . ?
C1A_5 O1_5 Mg5 134.3(5) . . ?
S1_5 O2_5 Mg5 122.4(2) . . ?
O1_5 C1_5 C2_5 126.2(8) . . ?
O1_5 C1_5 C6_5 123.3(8) . . ?
C2_5 C1_5 C6_5 110.2(6) . . ?
C1_5 C2_5 S1_4 120.1(6) . . ?
C3_5 C2_5 S1_4 116.2(7) . . ?
C3_5 C2_5 C1_5 123.7(7) . . ?
C2_5 C3_5 H3_5 118.0 . . ?
C10_5 C3_5 C2_5 123.9(8) . . ?
C10_5 C3_5 H3_5 118.1 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
C7_5 C4_5 H4A_5 109.5 . . ?
C7_5 C4_5 H4B_5 109.5 . . ?
C7_5 C4_5 H4C_5 109.5 . . ?
C8_5 C7_5 C4_5 109.5 . . ?
C8_5 C7_5 C9_5 109.5 . . ?
C9_5 C7_5 C4_5 109.5 . . ?
C10_5 C7_5 C4_5 109.5 . . ?
C10_5 C7_5 C8_5 109.5 . . ?
C10_5 C7_5 C9_5 109.4 . . ?
C7_5 C8_5 H8A_5 109.5 . . ?
C7_5 C8_5 H8B_5 109.5 . . ?
C7_5 C8_5 H8C_5 109.5 . . ?
H8A_5 C8_5 H8B_5 109.5 . . ?
H8A_5 C8_5 H8C_5 109.5 . . ?
H8B_5 C8_5 H8C_5 109.5 . . ?
C7_5 C9_5 H9A_5 109.5 . . ?
C7_5 C9_5 H9B_5 109.5 . . ?
C7_5 C9_5 H9C_5 109.5 . . ?
H9A_5 C9_5 H9B_5 109.5 . . ?
H9A_5 C9_5 H9C_5 109.5 . . ?
H9B_5 C9_5 H9C_5 109.5 . . ?
C3_5 C10_5 C7_5 125.9(6) . . ?
C5_5 C10_5 C3_5 115.1(6) . . ?
C5_5 C10_5 C7_5 118.9(5) . . ?
C10_5 C5_5 H5_5 118.7 . . ?
C10_5 C5_5 C6_5 122.6(7) . . ?
C6_5 C5_5 H5_5 118.7 . . ?
C1_5 C6_5 S1_5 121.0(6) . . ?
C5_5 C6_5 S1_5 115.0(7) . . ?
C5_5 C6_5 C1_5 123.9(7) . . ?
C2A_5 C1A_5 O1_5 119.7(8) . . ?
C2A_5 C1A_5 C6A_5 120.0 . . ?
C6A_5 C1A_5 O1_5 118.9(8) . . ?
C1A_5 C2A_5 S1_4 126.3(7) . . ?
C3A_5 C2A_5 S1_4 113.6(7) . . ?
C3A_5 C2A_5 C1A_5 120.0 . . ?
C2A_5 C3A_5 H3A_5 120.0 . . ?
C2A_5 C3A_5 C4A_5 120.0 . . ?
C4A_5 C3A_5 H3A_5 120.0 . . ?
C3A_5 C4A_5 C7A_5 119.0(7) . . ?
C5A_5 C4A_5 C3A_5 120.0 . . ?
C5A_5 C4A_5 C7A_5 121.0(7) . . ?
C4A_5 C5A_5 H5A_5 120.0 . . ?
C6A_5 C5A_5 C4A_5 120.0 . . ?
C6A_5 C5A_5 H5A_5 120.0 . . ?
C1A_5 C6A_5 S1_5 125.4(6) . . ?
C5A_5 C6A_5 S1_5 114.6(6) . . ?
C5A_5 C6A_5 C1A_5 120.0 . . ?
C8A_5 C7A_5 C4A_5 109.5(9) . . ?
C9A_5 C7A_5 C4A_5 111.2(9) . . ?
C9A_5 C7A_5 C8A_5 106.8(10) . . ?
C10A_5 C7A_5 C4A_5 109.6(9) . . ?
C10A_5 C7A_5 C8A_5 107.9(10) . . ?
C10A_5 C7A_5 C9A_5 111.7(10) . . ?
C7A_5 C8A_5 H8AA_5 109.5 . . ?
C7A_5 C8A_5 H8AB_5 109.5 . . ?
C7A_5 C8A_5 H8AC_5 109.5 . . ?
H8AA_5 C8A_5 H8AB_5 109.5 . . ?
H8AA_5 C8A_5 H8AC_5 109.5 . . ?
H8AB_5 C8A_5 H8AC_5 109.5 . . ?
C7A_5 C9A_5 H9AA_5 109.5 . . ?
C7A_5 C9A_5 H9AB_5 109.5 . . ?
C7A_5 C9A_5 H9AC_5 109.5 . . ?
H9AA_5 C9A_5 H9AB_5 109.5 . . ?
H9AA_5 C9A_5 H9AC_5 109.5 . . ?
H9AB_5 C9A_5 H9AC_5 109.5 . . ?
C7A_5 C10A_5 H10A_5 109.5 . . ?
C7A_5 C10A_5 H10B_5 109.5 . . ?
C7A_5 C10A_5 H10C_5 109.5 . . ?
H10A_5 C10A_5 H10B_5 109.5 . . ?
H10A_5 C10A_5 H10C_5 109.5 . . ?
H10B_5 C10A_5 H10C_5 109.5 . . ?
C1_6 O1_6 Mg5 129.1(3) . . ?
C1_6 O2_6 Mg4 128.6(3) . . ?
C8_6 O3_6 Mg6 127.9(3) . 5_666 ?
C8_6 O4_6 Mg1 129.2(3) . 2_656 ?
C5_6 O5_6 H5_6 109.5 . . ?
C5A_6 O5A_6 H5A_6 109.5 . . ?
O1_6 C1_6 O2_6 125.1(4) . . ?
O1_6 C1_6 C3_6 115.9(4) . . ?
O1_6 C1_6 C3A_6 116.8(5) . . ?
O2_6 C1_6 C3_6 118.3(4) . . ?
O2_6 C1_6 C3A_6 117.3(5) . . ?
O3_6 C8_6 C7_6 115.7(4) . . ?
O3_6 C8_6 C7A_6 118.2(5) . . ?
O4_6 C8_6 O3_6 125.2(4) . . ?
O4_6 C8_6 C7_6 118.3(4) . . ?
O4_6 C8_6 C7A_6 116.0(5) . . ?
C3_6 C2_6 H2_6 120.0 . . ?
C3_6 C2_6 C7_6 120.0 . . ?
C7_6 C2_6 H2_6 120.0 . . ?
C2_6 C3_6 C1_6 116.9(3) . . ?
C2_6 C3_6 C4_6 120.0 . . ?
C4_6 C3_6 C1_6 123.1(3) . . ?
C3_6 C4_6 H4_6 120.0 . . ?
C5_6 C4_6 C3_6 120.0 . . ?
C5_6 C4_6 H4_6 120.0 . . ?
O5_6 C5_6 C4_6 121.2(4) . . ?
O5_6 C5_6 C6_6 118.8(4) . . ?
C4_6 C5_6 C6_6 120.0 . . ?
C5_6 C6_6 H6_6 120.0 . . ?
C7_6 C6_6 C5_6 120.0 . . ?
C7_6 C6_6 H6_6 120.0 . . ?
C2_6 C7_6 C8_6 117.6(3) . . ?
C6_6 C7_6 C8_6 122.4(3) . . ?
C6_6 C7_6 C2_6 120.0 . . ?
C3A_6 C2A_6 H2A_6 120.0 . . ?
C3A_6 C2A_6 C7A_6 120.0 . . ?
C7A_6 C2A_6 H2A_6 120.0 . . ?
C2A_6 C3A_6 C1_6 118.8(6) . . ?
C4A_6 C3A_6 C1_6 120.3(6) . . ?
C4A_6 C3A_6 C2A_6 120.0 . . ?
C3A_6 C4A_6 H4A_6 120.0 . . ?
C5A_6 C4A_6 C3A_6 120.0 . . ?
C5A_6 C4A_6 H4A_6 120.0 . . ?
O5A_6 C5A_6 C4A_6 122.9(8) . . ?
O5A_6 C5A_6 C6A_6 117.1(8) . . ?
C6A_6 C5A_6 C4A_6 120.0 . . ?
C5A_6 C6A_6 H6A_6 120.0 . . ?
C5A_6 C6A_6 C7A_6 120.0 . . ?
C7A_6 C6A_6 H6A_6 120.0 . . ?
C2A_6 C7A_6 C8_6 117.6(6) . . ?
C6A_6 C7A_6 C8_6 121.8(6) . . ?
C6A_6 C7A_6 C2A_6 120.0 . . ?
C1_9 N1_9 C1_9 113.9(6) . 6_565 ?
N1_9 C1_9 H1A_9 109.5 . . ?
N1_9 C1_9 H1B_9 109.5 . . ?
N1_9 C1_9 H1C_9 109.5 . . ?
H1A_9 C1_9 H1B_9 109.5 . . ?
H1A_9 C1_9 H1C_9 109.5 . . ?
H1B_9 C1_9 H1C_9 109.5 . . ?

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
Mg1 O1_1 C1_1 C2_1 -5.8(6) . . . . ?
Mg1 O1_1 C1_1 C6_1 169.0(2) . . . . ?
Mg1 O1_1 C1A_1 C2A_1 -2.5(9) . . . . ?
Mg1 O1_1 C1A_1 C6A_1 177.6(4) . . . . ?
Mg1 S1_2 C6_2 C1_2 -6.4(4) . . . . ?
Mg1 S1_2 C6_2 C5_2 172.9(5) . . . . ?
Mg1 O1_2 C1_2 C2_2 -169.8(3) . . . . ?
Mg1 O1_2 C1_2 C6_2 7.6(6) . . . . ?
Mg1 O2_3 C1_3 O1_3 -7.9(7) . . . . ?
Mg1 O2_3 C1_3 C3_3 171.1(3) . . . . ?
Mg1 O4_6 C8_6 O3_6 5.9(7) 2_656 . . . ?
Mg1 O4_6 C8_6 C7_6 175.2(2) 2_656 . . . ?
Mg1 O4_6 C8_6 C7A_6 -165.4(5) 2_656 . . . ?
Mg2 S2_2 C2_2 C1_2 4.9(3) . . . . ?
Mg2 S2_2 C2_2 C3_2 -174.1(2) . . . . ?
Mg2 O1_2 C1_2 C2_2 -4.3(6) . . . . ?
Mg2 O1_2 C1_2 C6_2 173.1(3) . . . . ?
Mg2 O1_3 C1_3 O2_3 0.5(6) . . . . ?
Mg2 O1_3 C1_3 C3_3 -178.5(3) . . . . ?
Mg3 O3_3 C8_3 O4_3 8.4(6) . . . . ?
Mg3 O3_3 C8_3 C7_3 -173.8(3) . . . . ?
Mg3 S2_4 C2_4 C1_4 3.2(4) . . . . ?
Mg3 S2_4 C2_4 C3_4 -180.0(3) . . . . ?
Mg3 O1_4 C1_4 C2_4 -2.9(6) . . . . ?
Mg3 O1_4 C1_4 C6_4 176.6(3) . . . . ?
Mg4 O4_3 C8_3 O3_3 1.8(6) . . . . ?
Mg4 O4_3 C8_3 C7_3 -176.0(3) . . . . ?
Mg4 S1_4 C6_4 C1_4 -3.8(4) 6_565 . . . ?
Mg4 S1_4 C6_4 C5_4 176.6(3) 6_565 . . . ?
Mg4 S1_4 C2_5 C1_5 7.9(7) 6_565 . . . ?
Mg4 S1_4 C2_5 C3_5 -174.3(9) 6_565 . . . ?
Mg4 S1_4 C2A_5 C1A_5 -3.8(7) 6_565 . . . ?
Mg4 S1_4 C2A_5 C3A_5 172.8(7) 6_565 . . . ?
Mg4 O1_4 C1_4 C2_4 -170.4(3) 6_565 . . . ?
Mg4 O1_4 C1_4 C6_4 9.1(6) 6_565 . . . ?
Mg4 O1_5 C1_5 C2_5 -4.7(14) 6_565 . . . ?
Mg4 O1_5 C1_5 C6_5 169.0(6) 6_565 . . . ?
Mg4 O1_5 C1A_5 C2A_5 -12.9(13) 6_565 . . . ?
Mg4 O1_5 C1A_5 C6A_5 -179.6(4) 6_565 . . . ?
Mg4 O2_6 C1_6 O1_6 -2.7(7) . . . . ?
Mg4 O2_6 C1_6 C3_6 -172.9(2) . . . . ?
Mg4 O2_6 C1_6 C3A_6 166.9(6) . . . . ?
Mg5 S1_5 C6_5 C1_5 -7.0(7) . . . . ?
Mg5 S1_5 C6_5 C5_5 176.2(8) . . . . ?
Mg5 S1_5 C6A_5 C1A_5 10.2(7) . . . . ?
Mg5 S1_5 C6A_5 C5A_5 -171.3(7) . . . . ?
Mg5 O1_5 C1_5 C2_5 -174.3(6) . . . . ?
Mg5 O1_5 C1_5 C6_5 -0.6(15) . . . . ?
Mg5 O1_5 C1A_5 C2A_5 177.9(5) . . . . ?
Mg5 O1_5 C1A_5 C6A_5 11.2(15) . . . . ?
Mg5 O1_6 C1_6 O2_6 5.6(7) . . . . ?
Mg5 O1_6 C1_6 C3_6 176.0(2) . . . . ?
Mg5 O1_6 C1_6 C3A_6 -164.0(5) . . . . ?
Mg6 S1_1 C6_1 C1_1 -9.3(3) . . . . ?
Mg6 S1_1 C6_1 C5_1 172.7(3) . . . . ?
Mg6 S1_1 C6A_1 C1A_1 4.8(5) . . . . ?
Mg6 S1_1 C6A_1 C5A_1 -178.5(5) . . . . ?
Mg6 O1_1 C1_1 C2_1 -171.1(3) . . . . ?
Mg6 O1_1 C1_1 C6_1 3.7(6) . . . . ?
Mg6 O1_1 C1A_1 C2A_1 177.5(4) . . . . ?
Mg6 O1_1 C1A_1 C6A_1 -2.4(10) . . . . ?
Mg6 O3_6 C8_6 O4_6 -8.6(7) 5_666 . . . ?
Mg6 O3_6 C8_6 C7_6 -178.1(2) 5_666 . . . ?
Mg6 O3_6 C8_6 C7A_6 162.5(5) 5_666 . . . ?
O1_1 C1_1 C2_1 C3_1 174.8(5) . . . . ?
O1_1 C1_1 C2_1 S1_2 -7.4(5) . . . . ?
O1_1 C1_1 C6_1 S1_1 7.3(5) . . . . ?
O1_1 C1_1 C6_1 C5_1 -174.8(5) . . . . ?
O1_1 C1A_1 C2A_1 C3A_1 -179.9(9) . . . . ?
O1_1 C1A_1 C2A_1 S1_2 8.6(8) . . . . ?
O1_1 C1A_1 C6A_1 S1_1 -3.6(8) . . . . ?
O1_1 C1A_1 C6A_1 C5A_1 179.9(9) . . . . ?
O2_1 S1_1 C6_1 C1_1 -38.5(4) . . . . ?
O2_1 S1_1 C6_1 C5_1 143.5(3) . . . . ?
O2_1 S1_1 C6A_1 C1A_1 -20.7(6) . . . . ?
O2_1 S1_1 C6A_1 C5A_1 155.9(4) . . . . ?
O3_1 S1_1 O2_1 Mg6 180.000(0) . . . . ?
O3_1 S1_1 C6_1 C1_1 -163.4(3) . . . . ?
O3_1 S1_1 C6_1 C5_1 18.6(4) . . . . ?
O3_1 S1_1 C6A_1 C1A_1 -152.4(5) . . . . ?
O3_1 S1_1 C6A_1 C5A_1 24.2(6) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.0 . . . . ?
C1_1 C2_1 S1_2 Mg1 10.6(3) . . . . ?
C1_1 C2_1 S1_2 O2_2 40.3(4) . . . . ?
C1_1 C2_1 S1_2 O3_2 164.8(3) . . . . ?
C1_1 C2_1 S1_2 C6_2 -78.2(4) . . . . ?
C2_1 C1_1 C6_1 S1_1 -177.9(4) . . . . ?
C2_1 C1_1 C6_1 C5_1 0.0 . . . . ?
C2_1 C3_1 C4_1 C5_1 0.0 . . . . ?
C2_1 C3_1 C4_1 C7_1 -174.9(6) . . . . ?
C2_1 S1_2 O2_2 Mg1 -62.9(3) . . . . ?
C2_1 S1_2 C6_2 C1_2 83.0(4) . . . . ?
C2_1 S1_2 C6_2 C5_2 -97.7(5) . . . . ?
C3_1 C2_1 S1_2 Mg1 -171.5(3) . . . . ?
C3_1 C2_1 S1_2 O2_2 -141.7(3) . . . . ?
C3_1 C2_1 S1_2 O3_2 -17.3(4) . . . . ?
C3_1 C2_1 S1_2 C6_2 99.7(3) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.0 . . . . ?
C3_1 C4_1 C7_1 C8_1 -128.1(5) . . . . ?
C3_1 C4_1 C7_1 C9_1 -8.2(6) . . . . ?
C3_1 C4_1 C7_1 C10_1 112.5(5) . . . . ?
C4_1 C5_1 C6_1 S1_1 178.1(4) . . . . ?
C4_1 C5_1 C6_1 C1_1 0.0 . . . . ?
C5_1 C4_1 C7_1 C8_1 56.8(5) . . . . ?
C5_1 C4_1 C7_1 C9_1 176.7(4) . . . . ?
C5_1 C4_1 C7_1 C10_1 -62.5(5) . . . . ?
C6_1 S1_1 O2_1 Mg6 -60.9(4) 6_565 . . . ?
C6_1 S1_1 O2_1 Mg6 60.9(2) . . . . ?
C6_1 S1_1 C6_1 C1_1 79.2(6) 6_565 . . . ?
C6_1 S1_1 C6_1 C5_1 -98.8(5) 6_565 . . . ?
C6_1 C1_1 C2_1 C3_1 0.0 . . . . ?
C6_1 C1_1 C2_1 S1_2 177.9(4) . . . . ?
C7_1 C4_1 C5_1 C6_1 175.2(6) . . . . ?
C1A_1 C2A_1 C3A_1 C4A_1 0.0 . . . . ?
C1A_1 C2A_1 S1_2 Mg1 -7.6(5) . . . . ?
C1A_1 C2A_1 S1_2 O2_2 17.8(7) . . . . ?
C1A_1 C2A_1 S1_2 O3_2 150.1(5) . . . . ?
C1A_1 C2A_1 S1_2 C6_2 -96.3(6) . . . . ?
C2A_1 C1A_1 C6A_1 S1_1 176.5(8) . . . . ?
C2A_1 C1A_1 C6A_1 C5A_1 0.0 . . . . ?
C2A_1 C3A_1 C4A_1 C5A_1 0.0 . . . . ?
C2A_1 C3A_1 C4A_1 C7A_1 175.8(8) . . . . ?
C2A_1 S1_2 O2_2 Mg1 -50.5(4) . . . . ?
C2A_1 S1_2 C6_2 C1_2 81.7(5) . . . . ?
C2A_1 S1_2 C6_2 C5_2 -99.0(5) . . . . ?
C3A_1 C2A_1 S1_2 Mg1 -179.7(5) . . . . ?
C3A_1 C2A_1 S1_2 O2_2 -154.3(4) . . . . ?
C3A_1 C2A_1 S1_2 O3_2 -22.0(6) . . . . ?
C3A_1 C2A_1 S1_2 C6_2 91.6(5) . . . . ?
C3A_1 C4A_1 C5A_1 C6A_1 0.0 . . . . ?
C3A_1 C4A_1 C7A_1 C8A_1 136.7(7) . . . . ?
C3A_1 C4A_1 C7A_1 C9A_1 -104.1(8) . . . . ?
C3A_1 C4A_1 C7A_1 C10A_1 15.8(8) . . . . ?
C4A_1 C5A_1 C6A_1 S1_1 -176.9(7) . . . . ?
C4A_1 C5A_1 C6A_1 C1A_1 0.0 . . . . ?
C5A_1 C4A_1 C7A_1 C8A_1 -47.4(8) . . . . ?
C5A_1 C4A_1 C7A_1 C9A_1 71.8(8) . . . . ?
C5A_1 C4A_1 C7A_1 C10A_1 -168.3(7) . . . . ?
C6A_1 S1_1 O2_1 Mg6 -50.7(7) 6_565 . . . ?
C6A_1 S1_1 O2_1 Mg6 50.7(4) . . . . ?
C6A_1 S1_1 C6A_1 C1A_1 93.7(7) 6_565 . . . ?
C6A_1 S1_1 C6A_1 C5A_1 -89.6(6) 6_565 . . . ?
C6A_1 C1A_1 C2A_1 C3A_1 0.0 . . . . ?
C6A_1 C1A_1 C2A_1 S1_2 -171.5(8) . . . . ?
C7A_1 C4A_1 C5A_1 C6A_1 -175.9(8) . . . . ?
S1_2 C2_1 C3_1 C4_1 -178.1(4) . . . . ?
S1_2 C2A_1 C3A_1 C4A_1 172.8(7) . . . . ?
S2_2 C2_2 C3_2 C4_2 179.4(5) . . . . ?
O1_2 C1_2 C2_2 S2_2 -2.8(5) . . . . ?
O1_2 C1_2 C2_2 C3_2 176.1(4) . . . . ?
O1_2 C1_2 C6_2 S1_2 2.6(6) . . . . ?
O1_2 C1_2 C6_2 C5_2 -176.7(5) . . . . ?
O2_2 S1_2 C6_2 C1_2 -34.1(5) . . . . ?
O2_2 S1_2 C6_2 C5_2 145.1(4) . . . . ?
O3_2 S1_2 O2_2 Mg1 179.21(19) . . . . ?
O3_2 S1_2 C6_2 C1_2 -161.4(4) . . . . ?
O3_2 S1_2 C6_2 C5_2 17.9(5) . . . . ?
O4_2 S2_2 C2_2 C1_2 33.3(4) . . . . ?
O4_2 S2_2 C2_2 C3_2 -145.6(2) . . . . ?
O5_2 S2_2 O4_2 Mg2 180.000(0) . . . . ?
O5_2 S2_2 C2_2 C1_2 160.0(3) . . . . ?
O5_2 S2_2 C2_2 C3_2 -18.9(3) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.4(5) . . . . ?
C2_2 S2_2 O4_2 Mg2 58.23(17) 6_565 . . . ?
C2_2 S2_2 O4_2 Mg2 -58.24(17) . . . . ?
C2_2 S2_2 C2_2 C1_2 -84.0(4) 6_565 . . . ?
C2_2 S2_2 C2_2 C3_2 97.1(3) 6_565 . . . ?
C2_2 C1_2 C6_2 S1_2 -179.9(3) . . . . ?
C2_2 C1_2 C6_2 C5_2 0.9(7) . . . . ?
C2_2 C3_2 C4_2 C5_2 1.3(9) . . . . ?
C2_2 C3_2 C4_2 C7_2 -176.6(4) . . . . ?
C3_2 C4_2 C5_2 C6_2 -1.9(11) . . . . ?
C3_2 C4_2 C7_2 C8_2 57.9(9) . . . . ?
C3_2 C4_2 C7_2 C9_2 -59.1(10) . . . . ?
C3_2 C4_2 C7_2 C10_2 171.5(8) . . . . ?
C4_2 C5_2 C6_2 S1_2 -178.5(6) . . . . ?
C4_2 C5_2 C6_2 C1_2 0.8(10) . . . . ?
C5_2 C4_2 C7_2 C8_2 -119.8(9) . . . . ?
C5_2 C4_2 C7_2 C9_2 123.2(9) . . . . ?
C5_2 C4_2 C7_2 C10_2 -6.1(12) . . . . ?
C6_2 S1_2 O2_2 Mg1 56.7(3) . . . . ?
C6_2 C1_2 C2_2 S2_2 179.6(4) . . . . ?
C6_2 C1_2 C2_2 C3_2 -1.5(3) . . . . ?
C7_2 C4_2 C5_2 C6_2 175.8(7) . . . . ?
O1_3 C1_3 C3_3 C2_3 25.2(6) . . . . ?
O1_3 C1_3 C3_3 C4_3 -156.0(5) . . . . ?
O2_3 C1_3 C3_3 C2_3 -154.0(4) . . . . ?
O2_3 C1_3 C3_3 C4_3 24.9(6) . . . . ?
O5_3 C5_3 C6_3 C7_3 177.7(6) . . . . ?
C1_3 C3_3 C4_3 C5_3 179.5(5) . . . . ?
C2_3 C3_3 C4_3 C5_3 -1.7(8) . . . . ?
C2_3 C7_3 C8_3 O3_3 -18.0(5) . . . . ?
C2_3 C7_3 C8_3 O4_3 160.0(4) . . . . ?
C3_3 C2_3 C7_3 C6_3 3.4(6) . . . . ?
C3_3 C2_3 C7_3 C8_3 -178.5(4) . . . . ?
C3_3 C4_3 C5_3 O5_3 -176.6(6) . . . . ?
C3_3 C4_3 C5_3 C6_3 4.5(9) . . . . ?
C4_3 C5_3 C6_3 C7_3 -3.3(9) . . . . ?
C5_3 C6_3 C7_3 C2_3 -0.6(7) . . . . ?
C5_3 C6_3 C7_3 C8_3 -178.7(5) . . . . ?
C6_3 C7_3 C8_3 O3_3 160.2(4) . . . . ?
C6_3 C7_3 C8_3 O4_3 -21.9(6) . . . . ?
C7_3 C2_3 C3_3 C1_3 176.6(4) . . . . ?
C7_3 C2_3 C3_3 C4_3 -2.2(6) . . . . ?
S1_4 C2_5 C3_5 C10_5 175.8(8) . . . . ?
S1_4 C2A_5 C3A_5 C4A_5 -176.8(10) . . . . ?
S2_4 C2_4 C3_4 C4_4 -177.4(4) . . . . ?
O1_4 C1_4 C2_4 S2_4 -1.8(6) . . . . ?
O1_4 C1_4 C2_4 C3_4 -178.3(4) . . . . ?
O1_4 C1_4 C6_4 S1_4 -0.7(6) . . . . ?
O1_4 C1_4 C6_4 C5_4 178.9(4) . . . . ?
O2_4 S1_4 C6_4 C1_4 -31.0(4) . . . . ?
O2_4 S1_4 C6_4 C5_4 149.4(3) . . . . ?
O2_4 S1_4 C2_5 C1_5 36.6(8) . . . . ?
O2_4 S1_4 C2_5 C3_5 -145.6(8) . . . . ?
O2_4 S1_4 C2A_5 C1A_5 23.3(8) . . . . ?
O2_4 S1_4 C2A_5 C3A_5 -160.1(6) . . . . ?
O3_4 S1_4 O2_4 Mg4 178.32(18) . . . 6_565 ?
O3_4 S1_4 C6_4 C1_4 -157.5(3) . . . . ?
O3_4 S1_4 C6_4 C5_4 22.8(4) . . . . ?
O3_4 S1_4 C2_5 C1_5 162.3(6) . . . . ?
O3_4 S1_4 C2_5 C3_5 -19.9(10) . . . . ?
O3_4 S1_4 C2A_5 C1A_5 152.3(6) . . . . ?
O3_4 S1_4 C2A_5 C3A_5 -31.2(9) . . . . ?
O4_4 S2_4 C2_4 C1_4 31.2(4) . . . . ?
O4_4 S2_4 C2_4 C3_4 -152.0(3) . . . . ?
O5_4 S2_4 O4_4 Mg3 180.000(0) . . . . ?
O5_4 S2_4 C2_4 C1_4 158.1(3) . . . . ?
O5_4 S2_4 C2_4 C3_4 -25.0(4) . . . . ?
C1_4 C2_4 C3_4 C4_4 -0.7(7) . . . . ?
C2_4 S2_4 O4_4 Mg3 57.00(16) 6_565 . . . ?
C2_4 S2_4 O4_4 Mg3 -57.00(16) . . . . ?
C2_4 S2_4 C2_4 C1_4 -86.4(4) 6_565 . . . ?
C2_4 S2_4 C2_4 C3_4 90.5(4) 6_565 . . . ?
C2_4 C1_4 C6_4 S1_4 178.8(3) . . . . ?
C2_4 C1_4 C6_4 C5_4 -1.6(6) . . . . ?
C2_4 C3_4 C4_4 C5_4 -1.6(7) . . . . ?
C2_4 C3_4 C4_4 C7_4 178.5(5) . . . . ?
C3_4 C4_4 C5_4 C6_4 2.2(7) . . . . ?
C3_4 C4_4 C7_4 C8_4 43.0(8) . . . . ?
C3_4 C4_4 C7_4 C9_4 -80.4(8) . . . . ?
C3_4 C4_4 C7_4 C10_4 146.4(6) . . . . ?
C4_4 C5_4 C6_4 S1_4 179.1(4) . . . . ?
C4_4 C5_4 C6_4 C1_4 -0.5(7) . . . . ?
C5_4 C4_4 C7_4 C8_4 -137.0(6) . . . . ?
C5_4 C4_4 C7_4 C9_4 99.6(8) . . . . ?
C5_4 C4_4 C7_4 C10_4 -33.5(8) . . . . ?
C6_4 S1_4 O2_4 Mg4 56.2(3) . . . 6_565 ?
C6_4 S1_4 C2_5 C1_5 -81.2(7) . . . . ?
C6_4 S1_4 C2_5 C3_5 96.6(9) . . . . ?
C6_4 S1_4 C2A_5 C1A_5 -92.9(7) . . . . ?
C6_4 S1_4 C2A_5 C3A_5 83.7(8) . . . . ?
C6_4 C1_4 C2_4 S2_4 178.7(3) . . . . ?
C6_4 C1_4 C2_4 C3_4 2.2(6) . . . . ?
C7_4 C4_4 C5_4 C6_4 -177.9(5) . . . . ?
O1_5 C1_5 C2_5 S1_4 -5.5(13) . . . . ?
O1_5 C1_5 C2_5 C3_5 176.9(13) . . . . ?
O1_5 C1_5 C6_5 S1_5 7.3(13) . . . . ?
O1_5 C1_5 C6_5 C5_5 -176.2(12) . . . . ?
O1_5 C1A_5 C2A_5 S1_4 9.9(10) . . . . ?
O1_5 C1A_5 C2A_5 C3A_5 -166.5(14) . . . . ?
O1_5 C1A_5 C6A_5 S1_5 -15.0(11) . . . . ?
O1_5 C1A_5 C6A_5 C5A_5 166.6(13) . . . . ?
O2_5 S1_5 C6_5 C1_5 -35.9(8) . . . . ?
O2_5 S1_5 C6_5 C5_5 147.3(7) . . . . ?
O2_5 S1_5 C6A_5 C1A_5 -15.9(8) . . . . ?
O2_5 S1_5 C6A_5 C5A_5 162.5(6) . . . . ?
O3_5 S1_5 O2_5 Mg5 180.000(0) . . . . ?
O3_5 S1_5 C6_5 C1_5 -160.9(7) . . . . ?
O3_5 S1_5 C6_5 C5_5 22.3(9) . . . . ?
O3_5 S1_5 C6A_5 C1A_5 -146.0(6) . . . . ?
O3_5 S1_5 C6A_5 C5A_5 32.4(9) . . . . ?
C1_5 C2_5 C3_5 C10_5 -6.4(15) . . . . ?
C2_5 S1_4 O2_4 Mg4 -60.8(5) . . . 6_565 ?
C2_5 S1_4 C6_4 C1_4 86.2(5) . . . . ?
C2_5 S1_4 C6_4 C5_4 -93.5(5) . . . . ?
C2_5 C1_5 C6_5 S1_5 -178.1(7) . . . . ?
C2_5 C1_5 C6_5 C5_5 -1.6(12) . . . . ?
C2_5 C3_5 C10_5 C7_5 -174.0(8) . . . . ?
C2_5 C3_5 C10_5 C5_5 8.5(14) . . . . ?
C3_5 C10_5 C5_5 C6_5 -7.5(14) . . . . ?
C4_5 C7_5 C10_5 C3_5 122.2(8) . . . . ?
C4_5 C7_5 C10_5 C5_5 -60.4(7) . . . . ?
C7_5 C10_5 C5_5 C6_5 174.8(8) . . . . ?
C8_5 C7_5 C10_5 C3_5 2.1(8) . . . . ?
C8_5 C7_5 C10_5 C5_5 179.5(7) . . . . ?
C9_5 C7_5 C10_5 C3_5 -117.8(8) . . . . ?
C9_5 C7_5 C10_5 C5_5 59.5(7) . . . . ?
C10_5 C5_5 C6_5 S1_5 -178.8(7) . . . . ?
C10_5 C5_5 C6_5 C1_5 4.5(15) . . . . ?
C6_5 S1_5 O2_5 Mg5 59.6(3) . . . . ?
C6_5 S1_5 O2_5 Mg5 -59.6(3) 6_565 . . . ?
C6_5 S1_5 C6_5 C1_5 82.6(8) 6_565 . . . ?
C6_5 S1_5 C6_5 C5_5 -94.2(9) 6_565 . . . ?
C6_5 C1_5 C2_5 S1_4 -179.9(8) . . . . ?
C6_5 C1_5 C2_5 C3_5 2.5(12) . . . . ?
C1A_5 C2A_5 C3A_5 C4A_5 0.0 . . . . ?
C2A_5 S1_4 O2_4 Mg4 -55.9(6) . . . 6_565 ?
C2A_5 S1_4 C6_4 C1_4 86.3(5) . . . . ?
C2A_5 S1_4 C6_4 C5_4 -93.3(5) . . . . ?
C2A_5 C1A_5 C6A_5 S1_5 178.4(10) . . . . ?
C2A_5 C1A_5 C6A_5 C5A_5 0.0 . . . . ?
C2A_5 C3A_5 C4A_5 C5A_5 0.0 . . . . ?
C2A_5 C3A_5 C4A_5 C7A_5 179.7(10) . . . . ?
C3A_5 C4A_5 C5A_5 C6A_5 0.0 . . . . ?
C3A_5 C4A_5 C7A_5 C8A_5 -52.3(12) . . . . ?
C3A_5 C4A_5 C7A_5 C9A_5 -170.0(9) . . . . ?
C3A_5 C4A_5 C7A_5 C10A_5 66.0(11) . . . . ?
C4A_5 C5A_5 C6A_5 S1_5 -178.5(9) . . . . ?
C4A_5 C5A_5 C6A_5 C1A_5 0.0 . . . . ?
C5A_5 C4A_5 C7A_5 C8A_5 127.5(10) . . . . ?
C5A_5 C4A_5 C7A_5 C9A_5 9.7(13) . . . . ?
C5A_5 C4A_5 C7A_5 C10A_5 -114.3(10) . . . . ?
C6A_5 S1_5 O2_5 Mg5 51.9(5) . . . . ?
C6A_5 S1_5 O2_5 Mg5 -51.9(8) 6_565 . . . ?
C6A_5 S1_5 C6A_5 C1A_5 99.2(8) 6_565 . . . ?
C6A_5 S1_5 C6A_5 C5A_5 -82.4(8) 6_565 . . . ?
C6A_5 C1A_5 C2A_5 S1_4 176.4(12) . . . . ?
C6A_5 C1A_5 C2A_5 C3A_5 0.0 . . . . ?
C7A_5 C4A_5 C5A_5 C6A_5 -179.7(11) . . . . ?
O1_6 C1_6 C3_6 C2_6 24.0(4) . . . . ?
O1_6 C1_6 C3_6 C4_6 -155.6(3) . . . . ?
O1_6 C1_6 C3A_6 C2A_6 -4.5(9) . . . . ?
O1_6 C1_6 C3A_6 C4A_6 -174.0(3) . . . . ?
O2_6 C1_6 C3_6 C2_6 -164.9(3) . . . . ?
O2_6 C1_6 C3_6 C4_6 15.5(4) . . . . ?
O2_6 C1_6 C3A_6 C2A_6 -174.9(5) . . . . ?
O2_6 C1_6 C3A_6 C4A_6 15.5(8) . . . . ?
O3_6 C8_6 C7_6 C2_6 -26.0(4) . . . . ?
O3_6 C8_6 C7_6 C6_6 154.0(3) . . . . ?
O3_6 C8_6 C7A_6 C2A_6 1.5(9) . . . . ?
O3_6 C8_6 C7A_6 C6A_6 172.3(4) . . . . ?
O4_6 C8_6 C7_6 C2_6 163.7(3) . . . . ?
O4_6 C8_6 C7_6 C6_6 -16.3(4) . . . . ?
O4_6 C8_6 C7A_6 C2A_6 173.5(5) . . . . ?
O4_6 C8_6 C7A_6 C6A_6 -15.7(8) . . . . ?
O5_6 C5_6 C6_6 C7_6 180.0 . . . . ?
O5A_6 C5A_6 C6A_6 C7A_6 180.0 . . . . ?
C1_6 C3_6 C4_6 C5_6 179.6(2) . . . . ?
C1_6 C3A_6 C4A_6 C5A_6 169.4(9) . . . . ?
C2_6 C3_6 C4_6 C5_6 0.0 . . . . ?
C3_6 C2_6 C7_6 C8_6 -180.0(2) . . . . ?
C3_6 C2_6 C7_6 C6_6 0.0 . . . . ?
C3_6 C4_6 C5_6 O5_6 180.0 . . . . ?
C3_6 C4_6 C5_6 C6_6 0.0 . . . . ?
C4_6 C5_6 C6_6 C7_6 0.0 . . . . ?
C5_6 C6_6 C7_6 C8_6 180.0(2) . . . . ?
C5_6 C6_6 C7_6 C2_6 0.0 . . . . ?
C7_6 C2_6 C3_6 C1_6 -179.6(2) . . . . ?
C7_6 C2_6 C3_6 C4_6 0.0 . . . . ?
C2A_6 C3A_6 C4A_6 C5A_6 0.0 . . . . ?
C3A_6 C2A_6 C7A_6 C8_6 171.0(9) . . . . ?
C3A_6 C2A_6 C7A_6 C6A_6 0.0 . . . . ?
C3A_6 C4A_6 C5A_6 O5A_6 180.0 . . . . ?
C3A_6 C4A_6 C5A_6 C6A_6 0.0 . . . . ?
C4A_6 C5A_6 C6A_6 C7A_6 0.0 . . . . ?
C5A_6 C6A_6 C7A_6 C8_6 -170.6(9) . . . . ?
C5A_6 C6A_6 C7A_6 C2A_6 0.0 . . . . ?
C7A_6 C2A_6 C3A_6 C1_6 -169.6(9) . . . . ?
C7A_6 C2A_6 C3A_6 C4A_6 0.0 . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 2817 electrons were 
found in a volume of 11612Å³ in 1 void per unit cell. 
This is consistent with the presence of 
36[C3H7NO] per Asymmetric Unit 
which account for 2880 electrons 
per unit cell.
;
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 -0.764 -0.695 -0.959 11611.6 2816.7 '72 C3H7NO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT420_eric613             
;
PROBLEM: D-H Bond Without Acceptor
RESPONSE: Acceptor molecule is most likely a solvent molecule that was
treated as bulk solvent.
;


