#------------------------------------------------------------------------------
#$Date: 2017-06-21 01:31:20 +0300 (Wed, 21 Jun 2017) $
#$Revision: 198013 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/62/4126233.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4126233
loop_
_publ_author_name
'Hatano, Manabu'
'Nishikawa, Keisuke'
'Ishihara, Kazuaki'
_publ_section_title
;
 Enantioselective Cycloaddition of Styrenes with Aldimines Catalyzed by a
 Chiral Magnesium Potassium Binaphthyldisulfonate Cluster as a Chiral
 Brønsted Acid Catalyst.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b04795
_journal_year                    2017
_chemical_absolute_configuration (R)
_chemical_formula_sum            'C120 H108 K3.5 Mg1.5 O21.5 S6'
_chemical_formula_weight         2259.73
_chemical_name_common
;
(R)-BINSA-trimer potasium magnesium salt
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 104.025(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.261(2)
_cell_length_b                   25.280(3)
_cell_length_c                   32.387(4)
_cell_measurement_reflns_used    15349
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.486
_cell_measurement_theta_min      3.013
_cell_volume                     15300(3)
_computing_cell_refinement       'Rigaku CrystalClear'
_computing_data_collection       'Rigaku CrystalClear'
_computing_data_reduction        'Rigaku CrystalClear'
_computing_molecular_graphics    'Rigaku CrystalStructure'
_computing_publication_material  'Rigaku CrystalStructure'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'Rigaku CrystalStructure'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'PILATUS 200K area detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            60588
_diffrn_reflns_point_group_measured_fraction_full 0.852
_diffrn_reflns_point_group_measured_fraction_max 0.811
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_min         3.013
_exptl_absorpt_coefficient_mu    0.242
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Rigaku CrystalClear'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    0.981
_exptl_crystal_description       prism
_exptl_crystal_F_000             4722
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.854
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details
;
 Flack x determined using 5668 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.099(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.637
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1394
_refine_ls_number_reflns         28622
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.637
_refine_ls_R_factor_all          0.1513
_refine_ls_R_factor_gt           0.1095
_refine_ls_shift/su_max          0.198
_refine_ls_shift/su_mean         0.060
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2703
_refine_ls_wR_factor_ref         0.2849
_reflns_Friedel_coverage         0.620
_reflns_Friedel_fraction_full    0.709
_reflns_Friedel_fraction_max     0.636
_reflns_number_gt                15869
_reflns_number_total             28622
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b04795_si_004.cif
_cod_data_source_block           CrystalClear
_cod_original_formula_sum        'C120 H108 K3.50 Mg1.50 O21.50 S6'
_cod_database_code               4126233
_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.
;
_shelx_estimated_absorpt_t_min   0.931
_shelx_estimated_absorpt_t_max   0.953
_shelxl_version_number           2014/6
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'
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
C1 C 0.1256(5) 0.3798(4) -0.0939(3) 0.089(3) Uani 1 1 d . . .
C2 C 0.0536(5) 0.3710(4) -0.1096(2) 0.083(3) Uani 1 1 d . . .
C3 C 0.0050(6) 0.4131(4) -0.1253(3) 0.087(3) Uani 1 1 d . . .
C4 C 0.0339(7) 0.4606(4) -0.1285(4) 0.114(4) Uani 1 1 d . . .
H4 H 0.0025 0.4885 -0.1406 0.137 Uiso 1 1 calc R U .
C5 C 0.1396(9) 0.5232(6) -0.1192(5) 0.140(5) Uani 1 1 d . . .
H5 H 0.1092 0.5515 -0.1315 0.168 Uiso 1 1 calc R U .
C6 C 0.2071(10) 0.5333(6) -0.1074(5) 0.160(8) Uani 1 1 d . . .
H6 H 0.2252 0.5678 -0.1097 0.192 Uiso 1 1 calc R U .
C7 C 0.2479(9) 0.4952(9) -0.0926(4) 0.155(7) Uani 1 1 d . . .
H7 H 0.2976 0.5032 -0.0849 0.186 Uiso 1 1 calc R U .
C8 C 0.2296(7) 0.4420(6) -0.0858(3) 0.121(4) Uani 1 1 d . . .
H8 H 0.2647 0.4164 -0.0737 0.145 Uiso 1 1 calc R U .
C9 C 0.1542(7) 0.4291(5) -0.0987(3) 0.105(3) Uani 1 1 d . . .
C10 C 0.1052(8) 0.4720(4) -0.1157(4) 0.114(4) Uani 1 1 d . . .
C11 C -0.0718(5) 0.4100(4) -0.1421(3) 0.079(2) Uani 1 1 d . . .
C12 C -0.1200(6) 0.4050(5) -0.1159(3) 0.108(4) Uani 1 1 d . . .
H12 H -0.1022 0.4006 -0.0860 0.129 Uiso 1 1 calc R U .
C13 C -0.1925(6) 0.4064(6) -0.1330(4) 0.115(4) Uani 1 1 d . . .
H13 H -0.2230 0.4046 -0.1140 0.138 Uiso 1 1 calc R U .
C14 C -0.2227(6) 0.4100(5) -0.1743(4) 0.102(3) Uani 1 1 d . . .
C15 C -0.1740(7) 0.4176(5) -0.1994(3) 0.108(4) Uani 1 1 d . . .
H15 H -0.1921 0.4237 -0.2290 0.130 Uiso 1 1 calc R U .
C16 C -0.1011(5) 0.4167(4) -0.1832(3) 0.092(3) Uani 1 1 d . . .
H16 H -0.0708 0.4210 -0.2021 0.110 Uiso 1 1 calc R U .
C17 C -0.3024(7) 0.4139(5) -0.1950(5) 0.113(4) Uani 1 1 d . . .
C18 C -0.3436(10) 0.3871(10) -0.1699(7) 0.197(9) Uani 1 1 d . . .
H18 H -0.3317 0.3494 -0.1683 0.295 Uiso 1 1 calc R U .
H18A H -0.3947 0.3916 -0.1831 0.295 Uiso 1 1 calc R U .
H18B H -0.3326 0.4021 -0.1411 0.295 Uiso 1 1 calc R U .
C19 C -0.3255(6) 0.3906(8) -0.2390(5) 0.150(6) Uani 1 1 d . . .
H19 H -0.3246 0.3519 -0.2371 0.225 Uiso 1 1 calc R U .
H19A H -0.2927 0.4023 -0.2561 0.225 Uiso 1 1 calc R U .
H19B H -0.3741 0.4025 -0.2525 0.225 Uiso 1 1 calc R U .
C20 C -0.3264(8) 0.4673(7) -0.1936(8) 0.195(9) Uani 1 1 d . . .
H20 H -0.2964 0.4908 -0.2060 0.292 Uiso 1 1 calc R U .
H20A H -0.3229 0.4775 -0.1640 0.292 Uiso 1 1 calc R U .
H20B H -0.3762 0.4701 -0.2100 0.292 Uiso 1 1 calc R U .
C21 C 0.1808(5) 0.3368(4) -0.0780(3) 0.089(3) Uani 1 1 d . . .
C22 C 0.2042(4) 0.3243(4) -0.0356(3) 0.082(3) Uani 1 1 d . . .
C23 C 0.2614(5) 0.2858(5) -0.0209(3) 0.090(3) Uani 1 1 d . . .
C24 C 0.2876(6) 0.2603(5) -0.0505(4) 0.103(3) Uani 1 1 d . . .
H24 H 0.3230 0.2338 -0.0417 0.123 Uiso 1 1 calc R U .
C25 C 0.2943(10) 0.2476(8) -0.1257(5) 0.169(7) Uani 1 1 d . . .
H25 H 0.3337 0.2244 -0.1161 0.203 Uiso 1 1 calc R U .
C26 C 0.2686(10) 0.2564(9) -0.1691(7) 0.171(7) Uani 1 1 d . . .
H26 H 0.2869 0.2363 -0.1889 0.205 Uiso 1 1 calc R U .
C27 C 0.2169(10) 0.2941(7) -0.1834(5) 0.148(6) Uani 1 1 d . . .
H27 H 0.2013 0.3013 -0.2130 0.177 Uiso 1 1 calc R U .
C28 C 0.1868(8) 0.3224(7) -0.1540(4) 0.134(5) Uani 1 1 d . . .
H28 H 0.1513 0.3487 -0.1635 0.161 Uiso 1 1 calc R U .
C29 C 0.2118(7) 0.3102(5) -0.1087(3) 0.105(3) Uani 1 1 d . . .
C30 C 0.2625(8) 0.2726(6) -0.0955(5) 0.123(4) Uani 1 1 d . . .
C31 C 0.2938(4) 0.2709(5) 0.0232(3) 0.095(3) Uani 1 1 d . . .
C32 C 0.3469(6) 0.2970(5) 0.0491(5) 0.118(4) Uani 1 1 d . . .
H32 H 0.3620 0.3296 0.0397 0.142 Uiso 1 1 calc R U .
C33 C 0.3830(6) 0.2778(6) 0.0913(4) 0.119(4) Uani 1 1 d . . .
H33 H 0.4180 0.2992 0.1095 0.143 Uiso 1 1 calc R U .
C34 C 0.3670(5) 0.2295(5) 0.1047(4) 0.105(4) Uani 1 1 d . . .
C35 C 0.3120(9) 0.2024(8) 0.0785(6) 0.167(7) Uani 1 1 d . . .
H35 H 0.2988 0.1690 0.0878 0.200 Uiso 1 1 calc R U .
C36 C 0.2744(6) 0.2215(6) 0.0388(4) 0.144(6) Uani 1 1 d . . .
H36 H 0.2359 0.2015 0.0222 0.173 Uiso 1 1 calc R U .
C37 C 0.4077(6) 0.2060(7) 0.1474(4) 0.131(5) Uani 1 1 d . . .
C38 C 0.3620(10) 0.1686(5) 0.1640(4) 0.140(5) Uani 1 1 d . . .
H38 H 0.3580 0.1353 0.1481 0.209 Uiso 1 1 calc R U .
H38A H 0.3143 0.1839 0.1609 0.209 Uiso 1 1 calc R U .
H38B H 0.3835 0.1616 0.1942 0.209 Uiso 1 1 calc R U .
C39 C 0.4261(15) 0.2487(8) 0.1830(6) 0.216(11) Uani 1 1 d . . .
H39 H 0.4514 0.2781 0.1734 0.325 Uiso 1 1 calc R U .
H39A H 0.4567 0.2330 0.2087 0.325 Uiso 1 1 calc R U .
H39B H 0.3819 0.2617 0.1893 0.325 Uiso 1 1 calc R U .
C40 C 0.4748(13) 0.186(2) 0.1414(10) 0.40(3) Uani 1 1 d . . .
H40 H 0.4993 0.2133 0.1291 0.602 Uiso 1 1 calc R U .
H40A H 0.4655 0.1552 0.1220 0.602 Uiso 1 1 calc R U .
H40B H 0.5051 0.1745 0.1689 0.602 Uiso 1 1 calc R U .
S1 S 0.01505(15) 0.30719(13) -0.10709(12) 0.1138(11) Uani 1 1 d . . .
O1 O -0.0120(6) 0.3138(6) -0.0663(3) 0.177(5) Uani 1 1 d . . .
O2 O -0.0398(4) 0.3011(3) -0.1431(3) 0.119(2) Uani 1 1 d . . .
O3 O 0.0705(4) 0.2708(3) -0.1016(4) 0.171(5) Uani 1 1 d . . .
S2 S 0.16626(12) 0.35318(13) 0.00387(7) 0.0908(8) Uani 1 1 d . . .
O4 O 0.1198(6) 0.3173(5) 0.0124(3) 0.162(4) Uani 1 1 d . . .
O5 O 0.1209(7) 0.3922(6) -0.0142(3) 0.230(8) Uani 1 1 d . . .
O6 O 0.2211(4) 0.3624(4) 0.0412(3) 0.144(3) Uani 1 1 d . . .
Mg1 Mg 0.0000 0.3239(2) 0.0000 0.1121(16) Uani 1 2 d S T P
O7 O 0.0000 0.4116(5) 0.0000 0.136(4) Uani 1 2 d S T P
O8 O 0.0000 0.2439(5) 0.0000 0.39(2) Uani 1 2 d S T P
K1 K 0.1140(5) 0.1871(3) -0.0657(4) 0.322(5) Uani 1 1 d . . .
K2 K 0.15716(16) 0.27174(17) 0.09554(8) 0.1464(13) Uani 1 1 d . . .
S3 S 0.10912(14) 0.13754(8) 0.04222(6) 0.0758(6) Uani 1 1 d . . .
O9 O 0.0868(7) 0.1892(3) 0.0535(3) 0.165(4) Uani 1 1 d . . .
O10 O 0.1023(5) 0.1353(4) -0.0025(2) 0.134(3) Uani 1 1 d . . .
O11 O 0.1768(4) 0.1259(4) 0.0684(3) 0.137(4) Uani 1 1 d . . .
C41 C -0.0013(4) 0.0625(3) 0.0236(2) 0.0583(18) Uani 1 1 d . . .
C42 C 0.0458(4) 0.0916(3) 0.0547(2) 0.065(2) Uani 1 1 d . . .
C43 C 0.0464(5) 0.0860(3) 0.0984(2) 0.073(2) Uani 1 1 d . . .
C44 C 0.0018(6) 0.0503(4) 0.1095(3) 0.105(4) Uani 1 1 d . . .
H44 H 0.0031 0.0453 0.1388 0.127 Uiso 1 1 calc R U .
C45 C -0.0931(11) -0.0160(9) 0.0905(4) 0.222(12) Uani 1 1 d . . .
H45 H -0.0926 -0.0202 0.1197 0.266 Uiso 1 1 calc R U .
C46 C -0.1367(13) -0.0442(11) 0.0620(4) 0.246(14) Uani 1 1 d . . .
H46 H -0.1666 -0.0693 0.0711 0.295 Uiso 1 1 calc R U .
C47 C -0.1415(8) -0.0390(5) 0.0181(3) 0.141(6) Uani 1 1 d . . .
H47 H -0.1758 -0.0583 -0.0025 0.170 Uiso 1 1 calc R U .
C48 C -0.0961(7) -0.0061(4) 0.0069(3) 0.105(4) Uani 1 1 d . . .
H48 H -0.0952 -0.0045 -0.0223 0.126 Uiso 1 1 calc R U .
C49 C -0.0490(6) 0.0265(4) 0.0358(3) 0.089(3) Uani 1 1 d . . .
C50 C -0.0468(8) 0.0204(6) 0.0784(3) 0.138(6) Uani 1 1 d . . .
C51 C 0.0967(6) 0.1166(3) 0.1354(2) 0.076(2) Uani 1 1 d . . .
C52 C 0.1539(5) 0.0927(3) 0.1601(3) 0.074(2) Uani 1 1 d . . .
H52 H 0.1674 0.0585 0.1527 0.088 Uiso 1 1 calc R U .
C53 C 0.1925(4) 0.1168(4) 0.1954(3) 0.074(2) Uani 1 1 d . . .
H53 H 0.2334 0.0991 0.2118 0.089 Uiso 1 1 calc R U .
C54 C 0.1755(5) 0.1658(3) 0.2088(2) 0.070(2) Uani 1 1 d . . .
C55 C 0.1163(6) 0.1903(4) 0.1830(3) 0.095(3) Uani 1 1 d . . .
H55 H 0.1020 0.2240 0.1908 0.114 Uiso 1 1 calc R U .
C56 C 0.0769(6) 0.1664(3) 0.1456(3) 0.083(3) Uani 1 1 d . . .
H56 H 0.0374 0.1842 0.1277 0.100 Uiso 1 1 calc R U .
C57 C 0.2165(6) 0.1942(4) 0.2501(3) 0.089(3) Uani 1 1 d . . .
C58 C 0.1645(6) 0.2035(4) 0.2794(3) 0.093(3) Uani 1 1 d . . .
H58 H 0.1162 0.2102 0.2619 0.140 Uiso 1 1 calc R U .
H58A H 0.1806 0.2342 0.2978 0.140 Uiso 1 1 calc R U .
H58B H 0.1639 0.1721 0.2971 0.140 Uiso 1 1 calc R U .
C59 C 0.2439(8) 0.2483(6) 0.2387(5) 0.156(7) Uani 1 1 d . . .
H59 H 0.2657 0.2441 0.2145 0.233 Uiso 1 1 calc R U .
H59A H 0.2797 0.2620 0.2632 0.233 Uiso 1 1 calc R U .
H59B H 0.2038 0.2732 0.2311 0.233 Uiso 1 1 calc R U .
C60 C 0.2799(7) 0.1646(9) 0.2733(5) 0.204(11) Uani 1 1 d . . .
H60 H 0.3108 0.1569 0.2540 0.306 Uiso 1 1 calc R U .
H60A H 0.2647 0.1315 0.2840 0.306 Uiso 1 1 calc R U .
H60B H 0.3065 0.1859 0.2972 0.306 Uiso 1 1 calc R U .
C61 C 0.3120(4) 0.3133(3) 0.4020(2) 0.0604(18) Uani 1 1 d . . .
C62 C 0.3752(4) 0.3228(3) 0.3883(2) 0.0585(18) Uani 1 1 d . . .
C63 C 0.4130(4) 0.2810(3) 0.3763(2) 0.063(2) Uani 1 1 d . . .
C64 C 0.3888(5) 0.2302(3) 0.3805(3) 0.071(2) Uani 1 1 d . . .
H64 H 0.4162 0.2015 0.3740 0.086 Uiso 1 1 calc R U .
C65 C 0.3030(6) 0.1661(4) 0.3964(3) 0.097(3) Uani 1 1 d . . .
H65 H 0.3308 0.1374 0.3904 0.116 Uiso 1 1 calc R U .
C66 C 0.2404(6) 0.1565(4) 0.4075(3) 0.090(3) Uani 1 1 d . . .
H66 H 0.2252 0.1210 0.4094 0.108 Uiso 1 1 calc R U .
C67 C 0.2000(5) 0.1965(4) 0.4159(3) 0.075(2) Uani 1 1 d . . .
H67 H 0.1553 0.1888 0.4222 0.089 Uiso 1 1 calc R U .
C68 C 0.2217(4) 0.2486(4) 0.4158(2) 0.072(2) Uani 1 1 d . . .
H68 H 0.1939 0.2763 0.4234 0.087 Uiso 1 1 calc R U .
C69 C 0.2867(4) 0.2600(3) 0.4039(2) 0.0596(18) Uani 1 1 d . . .
C70 C 0.3269(4) 0.2185(3) 0.3936(2) 0.0610(19) Uani 1 1 d . . .
C71 C 0.4763(4) 0.2850(3) 0.3578(3) 0.069(2) Uani 1 1 d . . .
C72 C 0.5450(6) 0.2771(8) 0.3811(5) 0.171(8) Uani 1 1 d . . .
H72 H 0.5550 0.2734 0.4111 0.205 Uiso 1 1 calc R U .
C73 C 0.6014(6) 0.2746(9) 0.3595(5) 0.185(9) Uani 1 1 d . . .
H73 H 0.6482 0.2659 0.3755 0.222 Uiso 1 1 calc R U .
C74 C 0.5910(6) 0.2843(4) 0.3160(4) 0.101(3) Uani 1 1 d . . .
C75 C 0.5253(6) 0.2943(5) 0.2950(3) 0.094(3) Uani 1 1 d . . .
H75 H 0.5163 0.3007 0.2653 0.113 Uiso 1 1 calc R U .
C76 C 0.4661(5) 0.2959(4) 0.3148(3) 0.085(3) Uani 1 1 d . . .
H76 H 0.4196 0.3046 0.2983 0.102 Uiso 1 1 calc R U .
C77 C 0.6510(7) 0.2799(7) 0.2936(6) 0.140(6) Uani 1 1 d . . .
C78 C 0.7117(10) 0.3225(9) 0.3188(7) 0.192(9) Uani 1 1 d . . .
H78 H 0.7213 0.3162 0.3496 0.289 Uiso 1 1 calc R U .
H78A H 0.6938 0.3586 0.3125 0.289 Uiso 1 1 calc R U .
H78B H 0.7560 0.3180 0.3094 0.289 Uiso 1 1 calc R U .
C79 C 0.6842(11) 0.2290(7) 0.3007(10) 0.253(15) Uani 1 1 d . . .
H79 H 0.6960 0.2211 0.3312 0.380 Uiso 1 1 calc R U .
H79A H 0.7280 0.2290 0.2904 0.380 Uiso 1 1 calc R U .
H79B H 0.6512 0.2021 0.2854 0.380 Uiso 1 1 calc R U .
C80 C 0.6328(11) 0.3045(9) 0.2517(9) 0.224(11) Uani 1 1 d . . .
H80 H 0.6764 0.3091 0.2415 0.336 Uiso 1 1 calc R U .
H80A H 0.6109 0.3391 0.2536 0.336 Uiso 1 1 calc R U .
H80B H 0.5990 0.2820 0.2318 0.336 Uiso 1 1 calc R U .
C81 C 0.2603(4) 0.3555(3) 0.4085(3) 0.068(2) Uani 1 1 d . . .
C82 C 0.2585(4) 0.3763(3) 0.4482(3) 0.065(2) Uani 1 1 d . . .
C83 C 0.1987(5) 0.4109(3) 0.4517(3) 0.075(2) Uani 1 1 d . . .
C84 C 0.1545(5) 0.4251(4) 0.4171(5) 0.099(3) Uani 1 1 d . . .
H84 H 0.1209 0.4518 0.4194 0.119 Uiso 1 1 calc R U .
C85 C 0.0979(7) 0.4205(5) 0.3386(5) 0.129(5) Uani 1 1 d . . .
H85 H 0.0630 0.4461 0.3410 0.155 Uiso 1 1 calc R U .
C86 C 0.0976(7) 0.3975(7) 0.2983(5) 0.137(5) Uani 1 1 d . . .
H86 H 0.0614 0.4060 0.2736 0.164 Uiso 1 1 calc R U .
C87 C 0.1514(6) 0.3628(5) 0.2966(4) 0.103(3) Uani 1 1 d . . .
H87 H 0.1511 0.3475 0.2697 0.123 Uiso 1 1 calc R U .
C88 C 0.2047(4) 0.3488(4) 0.3300(3) 0.077(2) Uani 1 1 d . . .
H88 H 0.2407 0.3248 0.3262 0.093 Uiso 1 1 calc R U .
C89 C 0.2071(4) 0.3697(3) 0.3707(3) 0.075(2) Uani 1 1 d . . .
C90 C 0.1508(5) 0.4045(4) 0.3750(4) 0.092(3) Uani 1 1 d . . .
C91 C 0.1859(5) 0.4300(4) 0.4925(4) 0.091(3) Uani 1 1 d . . .
C92 C 0.1417(12) 0.4034(6) 0.5102(6) 0.199(10) Uani 1 1 d . . .
H92 H 0.1258 0.3696 0.4991 0.239 Uiso 1 1 calc R U .
C93 C 0.1164(9) 0.4233(6) 0.5457(5) 0.155(6) Uani 1 1 d . . .
H93 H 0.0820 0.4044 0.5565 0.186 Uiso 1 1 calc R U .
C94 C 0.1444(7) 0.4711(5) 0.5635(5) 0.146(6) Uani 1 1 d . . .
C95 C 0.1907(8) 0.4936(6) 0.5452(6) 0.161(7) Uani 1 1 d . . .
H95 H 0.2120 0.5254 0.5579 0.193 Uiso 1 1 calc R U .
C96 C 0.2122(6) 0.4767(4) 0.5095(4) 0.108(4) Uani 1 1 d . . .
H96 H 0.2440 0.4970 0.4976 0.129 Uiso 1 1 calc R U .
C97 C 0.1183(8) 0.4919(10) 0.6009(7) 0.204(11) Uani 1 1 d . . .
C98 C 0.1761(10) 0.5197(8) 0.6330(6) 0.174(7) Uani 1 1 d . . .
H98 H 0.1580 0.5294 0.6578 0.262 Uiso 1 1 calc R U .
H98A H 0.1904 0.5518 0.6202 0.262 Uiso 1 1 calc R U .
H98B H 0.2175 0.4962 0.6419 0.262 Uiso 1 1 calc R U .
C99 C 0.0814(17) 0.4582(10) 0.6213(8) 0.246(15) Uani 1 1 d . . .
H99 H 0.0412 0.4772 0.6281 0.368 Uiso 1 1 calc R U .
H99A H 0.1135 0.4452 0.6476 0.368 Uiso 1 1 calc R U .
H99B H 0.0631 0.4282 0.6027 0.368 Uiso 1 1 calc R U .
C100 C 0.0493(18) 0.520(2) 0.5837(9) 0.38(3) Uani 1 1 d . . .
H100 H 0.0109 0.5030 0.5937 0.576 Uiso 1 1 calc R U .
H101 H 0.0378 0.5196 0.5525 0.576 Uiso 1 1 calc R U .
H102 H 0.0539 0.5571 0.5935 0.576 Uiso 1 1 calc R U .
S4 S 0.40892(12) 0.38852(9) 0.38574(7) 0.0761(6) Uani 1 1 d . . .
O12 O 0.3755(7) 0.4208(3) 0.4099(4) 0.168(5) Uani 1 1 d . . .
O13 O 0.4830(5) 0.3857(4) 0.4063(5) 0.176(4) Uani 1 1 d . . .
O14 O 0.4044(8) 0.4012(4) 0.3449(3) 0.193(6) Uani 1 1 d . . .
S5 S 0.32416(11) 0.36021(9) 0.49496(7) 0.0722(6) Uani 1 1 d . . .
O15 O 0.3585(4) 0.4131(3) 0.5069(2) 0.0961(19) Uani 1 1 d . . .
O16 O 0.3726(3) 0.3254(2) 0.48350(17) 0.0773(16) Uani 1 1 d . . .
O17 O 0.2869(4) 0.3429(3) 0.5248(2) 0.106(2) Uani 1 1 d . . .
Mg2 Mg 0.4245(3) 0.4612(2) 0.47364(18) 0.1525(18) Uani 1 1 d . . .
O18 O 0.5000 0.4187(4) 0.5000 0.097(3) Uani 1 2 d S T P
O19 O 0.3353(3) 0.5046(2) 0.43937(18) 0.0798(16) Uani 1 1 d . . .
K3 K 0.5000 0.2901(3) 0.5000 0.284(6) Uani 1 2 d S T P
K4 K 0.40379(15) 0.44663(12) 0.59006(8) 0.1152(8) Uani 1 1 d . . .
O20 O 0.2872(10) 0.3926(6) 0.5994(5) 0.248(9) Uani 1 1 d . . .
S6 S 0.4239(5) 0.55775(15) 0.53480(10) 0.207(3) Uani 1 1 d . . .
O21 O 0.3802(5) 0.5583(3) 0.5598(4) 0.149(4) Uani 1 1 d . . .
O22 O 0.4628(11) 0.5085(3) 0.5361(5) 0.292(11) Uani 1 1 d . . .
O23 O 0.3923(15) 0.5675(6) 0.4929(3) 0.393(19) Uani 1 1 d . . .
C101 C 0.5147(10) 0.6380(4) 0.5248(3) 0.143(6) Uani 1 1 d . . .
C102 C 0.4849(11) 0.6074(4) 0.5523(3) 0.152(7) Uani 1 1 d . . .
C103 C 0.5197(9) 0.6126(4) 0.5977(3) 0.119(5) Uani 1 1 d . . .
C104 C 0.5696(9) 0.6506(5) 0.6102(4) 0.126(4) Uani 1 1 d . . .
H104 H 0.5879 0.6566 0.6398 0.151 Uiso 1 1 calc R U .
C105 C 0.6516(10) 0.7259(7) 0.5982(5) 0.150(5) Uani 1 1 d . . .
H105 H 0.6687 0.7321 0.6279 0.180 Uiso 1 1 calc R U .
C106 C 0.6751(10) 0.7552(7) 0.5691(7) 0.160(6) Uani 1 1 d . . .
H106 H 0.7099 0.7820 0.5786 0.192 Uiso 1 1 calc R U .
C107 C 0.6481(11) 0.7465(6) 0.5247(6) 0.142(6) Uani 1 1 d . . .
H107 H 0.6670 0.7671 0.5055 0.170 Uiso 1 1 calc R U .
C108 C 0.5973(10) 0.7105(5) 0.5085(5) 0.138(5) Uani 1 1 d . . .
H108 H 0.5791 0.7071 0.4786 0.166 Uiso 1 1 calc R U .
C109 C 0.5704(11) 0.6761(4) 0.5385(4) 0.147(6) Uani 1 1 d . . .
C110 C 0.5958(10) 0.6819(5) 0.5810(4) 0.131(5) Uani 1 1 d . . .
C111 C 0.4957(7) 0.5824(4) 0.6300(3) 0.099(3) Uani 1 1 d . . .
C112 C 0.4477(7) 0.6023(5) 0.6519(4) 0.113(4) Uani 1 1 d . . .
H112 H 0.4267 0.6361 0.6445 0.135 Uiso 1 1 calc R U .
C113 C 0.4301(7) 0.5734(5) 0.6844(4) 0.115(4) Uani 1 1 d . . .
H113 H 0.3995 0.5891 0.6999 0.137 Uiso 1 1 calc R U .
C114 C 0.4552(5) 0.5233(4) 0.6950(3) 0.075(2) Uani 1 1 d . . .
C115 C 0.5042(6) 0.5053(4) 0.6749(3) 0.091(3) Uani 1 1 d . . .
H115 H 0.5243 0.4714 0.6826 0.109 Uiso 1 1 calc R U .
C116 C 0.5267(8) 0.5329(4) 0.6442(3) 0.115(4) Uani 1 1 d . . .
H116 H 0.5633 0.5187 0.6323 0.138 Uiso 1 1 calc R U .
C117 C 0.4292(5) 0.4926(5) 0.7292(3) 0.088(3) Uani 1 1 d . . .
C118 C 0.3559(12) 0.4906(10) 0.7215(8) 0.213(10) Uani 1 1 d . . .
H118 H 0.3391 0.4553 0.7110 0.319 Uiso 1 1 calc R U .
H119 H 0.3348 0.5172 0.7001 0.319 Uiso 1 1 calc R U .
H120 H 0.3413 0.4978 0.7479 0.319 Uiso 1 1 calc R U .
C119 C 0.4623(9) 0.4358(8) 0.7351(5) 0.170(7) Uani 1 1 d . . .
H121 H 0.4405 0.4141 0.7102 0.255 Uiso 1 1 calc R U .
H122 H 0.4532 0.4197 0.7607 0.255 Uiso 1 1 calc R U .
H123 H 0.5141 0.4381 0.7378 0.255 Uiso 1 1 calc R U .
C120 C 0.4567(15) 0.5203(8) 0.7721(4) 0.208(11) Uani 1 1 d . . .
H124 H 0.4307 0.5536 0.7722 0.313 Uiso 1 1 calc R U .
H125 H 0.5079 0.5276 0.7765 0.313 Uiso 1 1 calc R U .
H126 H 0.4489 0.4974 0.7950 0.313 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 C9 119.7(10) . .
C2 C1 C21 124.7(9) . .
C9 C1 C21 114.7(9) . .
C1 C2 C3 121.9(9) . .
C1 C2 S1 121.5(8) . .
C3 C2 S1 116.4(7) . .
C4 C3 C2 116.6(10) . .
C4 C3 C11 115.2(10) . .
C2 C3 C11 128.0(9) . .
C3 C4 C10 124.9(11) . .
C3 C4 H4 117.6 . .
C10 C4 H4 117.5 . .
C6 C5 C10 126.4(13) . .
C6 C5 H5 116.8 . .
C10 C5 H5 116.8 . .
C7 C6 C5 116.9(14) . .
C7 C6 H6 121.5 . .
C5 C6 H6 121.6 . .
C6 C7 C8 128.7(14) . .
C6 C7 H7 115.6 . .
C8 C7 H7 115.7 . .
C7 C8 C9 116.0(14) . .
C7 C8 H8 122.0 . .
C9 C8 H8 122.0 . .
C1 C9 C8 124.6(11) . .
C1 C9 C10 118.3(11) . .
C8 C9 C10 117.1(11) . .
C4 C10 C9 118.0(10) . .
C4 C10 C5 127.0(12) . .
C9 C10 C5 114.9(12) . .
C16 C11 C12 115.8(9) . .
C16 C11 C3 121.1(9) . .
C12 C11 C3 122.8(8) . .
C13 C12 C11 120.6(8) . .
C13 C12 K2 82.4(8) . 2
C11 C12 K2 113.0(7) . 2
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
K2 C12 H12 75.0 2 .
C14 C13 C12 124.3(10) . .
C14 C13 H13 117.8 . .
C12 C13 H13 117.9 . .
C13 C14 C15 113.9(10) . .
C13 C14 C17 126.8(12) . .
C15 C14 C17 118.8(12) . .
C16 C15 C14 122.9(10) . .
C16 C15 H15 118.5 . .
C14 C15 H15 118.5 . .
C11 C16 C15 122.1(10) . .
C11 C16 H16 119.0 . .
C15 C16 H16 118.9 . .
C20 C17 C18 101.6(16) . .
C20 C17 C19 111.9(14) . .
C18 C17 C19 106.0(13) . .
C20 C17 C14 110.2(11) . .
C18 C17 C14 110.9(13) . .
C19 C17 C14 115.3(11) . .
C17 C18 H18 109.6 . .
C17 C18 H18A 109.4 . .
H18 C18 H18A 109.5 . .
C17 C18 H18B 109.4 . .
H18 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C19 H19 109.3 . .
C17 C19 H19A 109.6 . .
H19 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C20 H20 109.5 . .
C17 C20 H20A 109.4 . .
H20 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C22 C21 C29 119.4(10) . .
C22 C21 C1 122.4(10) . .
C29 C21 C1 118.2(8) . .
C21 C22 C23 121.1(9) . .
C21 C22 S2 122.1(8) . .
C23 C22 S2 116.7(7) . .
C24 C23 C22 117.9(9) . .
C24 C23 C31 115.3(11) . .
C22 C23 C31 126.8(10) . .
C23 C24 C30 121.4(12) . .
C23 C24 H24 119.3 . .
C30 C24 H24 119.3 . .
C26 C25 C30 121.2(16) . .
C26 C25 H25 119.4 . .
C30 C25 H25 119.3 . .
C27 C26 C25 120.2(17) . .
C27 C26 H26 120.0 . .
C25 C26 H26 119.8 . .
C26 C27 C28 120.1(15) . .
C26 C27 H27 119.9 . .
C28 C27 H27 120.0 . .
C27 C28 C29 118.5(15) . .
C27 C28 H28 120.8 . .
C29 C28 H28 120.7 . .
C30 C29 C21 119.7(10) . .
C30 C29 C28 120.2(13) . .
C21 C29 C28 120.1(12) . .
C29 C30 C25 119.4(14) . .
C29 C30 C24 120.3(12) . .
C25 C30 C24 120.1(15) . .
C32 C31 C36 115.8(9) . .
C32 C31 C23 124.8(9) . .
C36 C31 C23 119.0(9) . .
C31 C32 C33 123.1(10) . .
C31 C32 H32 118.4 . .
C33 C32 H32 118.5 . .
C34 C33 C32 120.4(11) . .
C34 C33 H33 119.8 . .
C32 C33 H33 119.8 . .
C33 C34 C35 117.0(11) . .
C33 C34 C37 122.1(11) . .
C35 C34 C37 120.8(12) . .
C34 C35 C36 123.1(14) . .
C34 C35 H35 118.5 . .
C36 C35 H35 118.5 . .
C35 C36 C31 120.4(11) . .
C35 C36 K2 84.2(11) . .
C31 C36 K2 97.3(10) . .
C35 C36 H36 119.9 . .
C31 C36 H36 119.8 . .
K2 C36 H36 88.5 . .
C40 C37 C38 117(2) . .
C40 C37 C34 107.2(13) . .
C38 C37 C34 111.0(10) . .
C40 C37 C39 107(2) . .
C38 C37 C39 102.8(14) . .
C34 C37 C39 112.0(14) . .
C37 C38 H38 109.3 . .
C37 C38 H38A 109.5 . .
H38 C38 H38A 109.5 . .
C37 C38 H38B 109.6 . .
H38 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C39 H39 109.4 . .
C37 C39 H39A 109.4 . .
H39 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C40 H40 110.4 . .
C37 C40 H40A 114.2 . .
H40 C40 H40A 106.7 . .
C37 C40 H40B 114.4 . .
H40 C40 H40B 105.1 . .
H40A C40 H40B 105.3 . .
O2 S1 O3 116.3(7) . .
O2 S1 O1 112.8(6) . .
O3 S1 O1 111.8(7) . .
O2 S1 C2 107.7(4) . .
O3 S1 C2 106.8(5) . .
O1 S1 C2 99.8(6) . .
O2 S1 K2 61.1(4) . 2
O3 S1 K2 122.0(3) . 2
O1 S1 K2 54.4(4) . 2
C2 S1 K2 130.1(4) . 2
O2 S1 K1 116.1(4) . .
O3 S1 K1 24.1(4) . .
O1 S1 K1 91.8(5) . .
C2 S1 K1 125.5(4) . .
K2 S1 K1 99.74(18) 2 .
S1 O1 Mg1 154.8(7) . .
S1 O1 K2 100.3(5) . 2
Mg1 O1 K2 103.4(3) . 2
S1 O2 K2 96.1(4) . 2
S1 O3 K1 142.6(7) . .
O4 S2 O5 100.8(9) . .
O4 S2 O6 109.3(7) . .
O5 S2 O6 121.2(8) . .
O4 S2 C22 106.2(5) . .
O5 S2 C22 108.9(4) . .
O6 S2 C22 109.2(4) . .
O4 S2 K2 44.7(5) . .
O5 S2 K2 127.6(4) . .
O6 S2 K2 64.7(5) . .
C22 S2 K2 117.5(3) . .
S2 O4 Mg1 128.0(8) . .
S2 O4 K2 115.8(6) . .
Mg1 O4 K2 102.2(3) . .
S2 O6 K2 92.4(5) . .
O8 Mg1 O1 83.1(4) . .
O8 Mg1 O1 83.1(4) . 2
O1 Mg1 O1 166.2(8) . 2
O8 Mg1 O7 180.0 . .
O1 Mg1 O7 96.9(4) . .
O1 Mg1 O7 96.9(4) 2 .
O8 Mg1 O4 85.7(3) . .
O1 Mg1 O4 91.5(4) . .
O1 Mg1 O4 87.4(4) 2 .
O7 Mg1 O4 94.3(3) . .
O8 Mg1 O4 85.7(3) . 2
O1 Mg1 O4 87.4(4) . 2
O1 Mg1 O4 91.5(4) 2 2
O7 Mg1 O4 94.3(3) . 2
O4 Mg1 O4 171.5(7) . 2
O8 Mg1 K2 70.71(10) . 2
O1 Mg1 K2 45.5(3) . 2
O1 Mg1 K2 128.5(4) 2 2
O7 Mg1 K2 109.29(10) . 2
O4 Mg1 K2 131.7(3) . 2
O4 Mg1 K2 44.4(3) 2 2
O8 Mg1 K2 70.71(10) . .
O1 Mg1 K2 128.5(4) . .
O1 Mg1 K2 45.5(3) 2 .
O7 Mg1 K2 109.29(10) . .
O4 Mg1 K2 44.4(3) . .
O4 Mg1 K2 131.7(3) 2 .
K2 Mg1 K2 141.42(19) 2 .
O3 K1 O10 138.8(6) . .
O3 K1 S1 13.3(3) . .
O10 K1 S1 126.5(5) . .
O3 K1 S3 130.3(5) . .
O10 K1 S3 12.8(2) . .
S1 K1 S3 119.4(3) . .
O9 K2 O4 81.6(3) . .
O9 K2 O1 78.0(4) . 2
O4 K2 O1 63.0(3) . 2
O9 K2 O2 95.6(3) . 2
O4 K2 O2 108.9(3) . 2
O1 K2 O2 47.4(2) 2 2
O9 K2 O6 118.6(2) . .
O4 K2 O6 42.2(2) . .
O1 K2 O6 91.5(3) 2 .
O2 K2 O6 120.4(2) 2 .
O9 K2 C36 76.1(3) . .
O4 K2 C36 72.4(3) . .
O1 K2 C36 130.9(3) 2 .
O2 K2 C36 171.5(3) 2 .
O6 K2 C36 66.4(3) . .
O9 K2 C12 137.5(3) . 2
O4 K2 C12 77.0(3) . 2
O1 K2 C12 59.6(3) 2 2
O2 K2 C12 58.5(2) 2 2
O6 K2 C12 63.7(2) . 2
C36 K2 C12 129.2(3) . 2
O9 K2 S1 83.0(3) . 2
O4 K2 S1 88.2(2) . 2
O1 K2 S1 25.3(2) 2 2
O2 K2 S1 22.79(15) 2 2
O6 K2 S1 111.11(19) . 2
C36 K2 S1 153.2(2) . 2
C12 K2 S1 60.2(2) 2 2
O9 K2 S2 98.3(2) . .
O4 K2 S2 19.4(2) . .
O1 K2 S2 76.3(3) 2 .
O2 K2 S2 116.81(19) 2 .
O6 K2 S2 22.85(13) . .
C36 K2 S2 67.1(2) . .
C12 K2 S2 70.51(17) 2 .
S1 K2 S2 100.02(12) 2 .
O9 K2 Mg1 70.6(2) . .
O4 K2 Mg1 33.4(2) . .
O1 K2 Mg1 31.10(19) 2 .
O2 K2 Mg1 78.47(16) 2 .
O6 K2 Mg1 70.65(15) . .
C36 K2 Mg1 100.31(18) . .
C12 K2 Mg1 71.35(19) 2 .
S1 K2 Mg1 56.27(8) 2 .
S2 K2 Mg1 50.24(6) . .
O11 S3 O10 116.8(6) . .
O11 S3 O9 109.0(7) . .
O10 S3 O9 109.5(6) . .
O11 S3 C42 108.0(4) . .
O10 S3 C42 107.6(4) . .
O9 S3 C42 105.4(5) . .
O11 S3 K1 114.0(4) . .
O10 S3 K1 22.8(4) . .
O9 S3 K1 90.6(4) . .
C42 S3 K1 126.7(3) . .
S3 O9 K2 133.3(8) . .
S3 O10 K1 144.4(6) . .
C42 C41 C49 119.5(6) . .
C42 C41 C41 123.1(7) . 2
C49 C41 C41 117.0(6) . 2
C41 C42 C43 121.0(7) . .
C41 C42 S3 122.5(5) . .
C43 C42 S3 116.5(6) . .
C44 C43 C42 118.7(7) . .
C44 C43 C51 116.5(7) . .
C42 C43 C51 124.8(7) . .
C43 C44 C50 121.4(8) . .
C43 C44 H44 119.3 . .
C50 C44 H44 119.3 . .
C46 C45 C50 120.4(11) . .
C46 C45 H45 119.8 . .
C50 C45 H45 119.8 . .
C45 C46 C47 122.7(12) . .
C45 C46 H46 118.6 . .
C47 C46 H46 118.7 . .
C48 C47 C46 116.7(9) . .
C48 C47 H47 121.6 . .
C46 C47 H47 121.7 . .
C47 C48 C49 123.6(9) . .
C47 C48 H48 118.3 . .
C49 C48 H48 118.2 . .
C50 C49 C48 117.4(9) . .
C50 C49 C41 119.1(8) . .
C48 C49 C41 123.5(8) . .
C49 C50 C45 119.0(9) . .
C49 C50 C44 120.4(9) . .
C45 C50 C44 120.6(9) . .
C52 C51 C56 120.2(8) . .
C52 C51 C43 120.4(8) . .
C56 C51 C43 118.9(9) . .
C51 C52 C53 120.5(8) . .
C51 C52 H52 119.8 . .
C53 C52 H52 119.7 . .
C52 C53 C54 123.3(8) . .
C52 C53 H53 118.3 . .
C54 C53 H53 118.3 . .
C53 C54 C55 115.8(7) . .
C53 C54 C57 125.2(8) . .
C55 C54 C57 119.0(8) . .
C54 C55 C56 121.6(9) . .
C54 C55 H55 119.2 . .
C56 C55 H55 119.2 . .
C51 C56 C55 118.6(9) . .
C51 C56 H56 120.7 . .
C55 C56 H56 120.7 . .
C60 C57 C59 106.4(13) . .
C60 C57 C54 112.9(9) . .
C59 C57 C54 109.6(8) . .
C60 C57 C58 110.0(10) . .
C59 C57 C58 108.7(8) . .
C54 C57 C58 109.1(8) . .
C57 C58 H58 109.5 . .
C57 C58 H58A 109.5 . .
H58 C58 H58A 109.5 . .
C57 C58 H58B 109.4 . .
H58 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C59 H59 109.4 . .
C57 C59 H59A 109.4 . .
H59 C59 H59A 109.5 . .
C57 C59 H59B 109.6 . .
H59 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C57 C60 H60 109.4 . .
C57 C60 H60A 109.6 . .
H60 C60 H60A 109.5 . .
C57 C60 H60B 109.5 . .
H60 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C62 C61 C69 120.0(6) . .
C62 C61 C81 124.9(7) . .
C69 C61 C81 114.4(7) . .
C63 C62 C61 120.4(7) . .
C63 C62 S4 118.1(6) . .
C61 C62 S4 121.5(6) . .
C64 C63 C62 117.8(7) . .
C64 C63 C71 115.5(7) . .
C62 C63 C71 126.7(8) . .
C63 C64 C70 124.1(7) . .
C63 C64 H64 118.0 . .
C70 C64 H64 117.9 . .
C66 C65 C70 120.7(9) . .
C66 C65 H65 119.7 . .
C70 C65 H65 119.6 . .
C67 C66 C65 120.7(9) . .
C67 C66 H66 119.6 . .
C65 C66 H66 119.7 . .
C66 C67 C68 121.7(8) . .
C66 C67 H67 119.2 . .
C68 C67 H67 119.1 . .
C67 C68 C69 118.7(8) . .
C67 C68 H68 120.6 . .
C69 C68 H68 120.6 . .
C70 C69 C68 119.2(8) . .
C70 C69 C61 118.7(7) . .
C68 C69 C61 122.0(7) . .
C64 C70 C69 118.7(7) . .
C64 C70 C65 122.5(8) . .
C69 C70 C65 118.8(8) . .
C72 C71 C76 117.7(8) . .
C72 C71 C63 123.1(8) . .
C76 C71 C63 119.2(7) . .
C71 C72 C73 119.0(11) . .
C71 C72 H72 120.5 . .
C73 C72 H72 120.5 . .
C74 C73 C72 123.1(11) . .
C74 C73 H73 118.4 . .
C72 C73 H73 118.5 . .
C75 C74 C73 116.3(9) . .
C75 C74 C77 121.4(12) . .
C73 C74 C77 122.2(11) . .
C74 C75 C76 123.0(10) . .
C74 C75 H75 118.5 . .
C76 C75 H75 118.5 . .
C71 C76 C75 120.5(8) . .
C71 C76 H76 119.7 . .
C75 C76 H76 119.7 . .
C79 C77 C80 122.2(18) . .
C79 C77 C74 110.7(13) . .
C80 C77 C74 112.1(11) . .
C79 C77 C78 105.8(15) . .
C80 C77 C78 99.4(15) . .
C74 C77 C78 104.2(13) . .
C77 C78 H78 109.6 . .
C77 C78 H78A 109.5 . .
H78 C78 H78A 109.5 . .
C77 C78 H78B 109.3 . .
H78 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C77 C79 H79 109.6 . .
C77 C79 H79A 109.6 . .
H79 C79 H79A 109.5 . .
C77 C79 H79B 109.3 . .
H79 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C77 C80 H80 109.5 . .
C77 C80 H80A 109.5 . .
H80 C80 H80A 109.5 . .
C77 C80 H80B 109.4 . .
H80 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C82 C81 C89 121.2(7) . .
C82 C81 C61 124.0(7) . .
C89 C81 C61 114.5(7) . .
C81 C82 C83 119.2(8) . .
C81 C82 S5 121.9(6) . .
C83 C82 S5 118.8(6) . .
C84 C83 C82 117.8(9) . .
C84 C83 C91 117.9(9) . .
C82 C83 C91 124.3(10) . .
C83 C84 C90 126.4(9) . .
C83 C84 H84 116.8 . .
C90 C84 H84 116.7 . .
C90 C85 C86 119.1(11) . .
C90 C85 H85 120.5 . .
C86 C85 H85 120.4 . .
C87 C86 C85 117.7(11) . .
C87 C86 H86 121.1 . .
C85 C86 H86 121.2 . .
C88 C87 C86 124.9(12) . .
C88 C87 H87 117.6 . .
C86 C87 H87 117.6 . .
C87 C88 C89 119.9(9) . .
C87 C88 H88 120.0 . .
C89 C88 H88 120.1 . .
C88 C89 C90 117.9(9) . .
C88 C89 C81 123.8(7) . .
C90 C89 C81 118.2(9) . .
C85 C90 C89 120.3(11) . .
C85 C90 C84 122.9(10) . .
C89 C90 C84 116.6(9) . .
C92 C91 C96 119.0(10) . .
C92 C91 C83 119.2(9) . .
C96 C91 C83 121.4(9) . .
C91 C92 C93 123.2(11) . .
C91 C92 H92 118.4 . .
C93 C92 H92 118.4 . .
C94 C93 C92 117.5(11) . .
C94 C93 H93 121.3 . .
C92 C93 H93 121.2 . .
C95 C94 C93 115.1(10) . .
C95 C94 C97 127.2(13) . .
C93 C94 C97 117.6(13) . .
C94 C95 C96 128.1(11) . .
C94 C95 H95 115.9 . .
C96 C95 H95 116.0 . .
C91 C96 C95 116.8(10) . .
C91 C96 H96 121.6 . .
C95 C96 H96 121.6 . .
C99 C97 C100 88(2) . .
C99 C97 C98 110(2) . .
C100 C97 C98 118(2) . .
C99 C97 C94 118.7(17) . .
C100 C97 C94 107.9(19) . .
C98 C97 C94 112.5(10) . .
C97 C98 H98 109.5 . .
C97 C98 H98A 109.7 . .
H98 C98 H98A 109.5 . .
C97 C98 H98B 109.2 . .
H98 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
C97 C99 C100 48.6(16) . .
C97 C99 H99 109.6 . .
C100 C99 H99 67.0 . .
C97 C99 H99A 109.6 . .
C100 C99 H99A 146.3 . .
H99 C99 H99A 109.2 . .
C97 C99 H99B 110.0 . .
C100 C99 H99B 103.2 . .
H99 C99 H99B 109.2 . .
H99A C99 H99B 109.2 . .
C97 C100 C99 43.7(14) . .
C97 C100 H100 122.9 . .
C99 C100 H100 79.2 . .
C97 C100 H101 122.2 . .
C99 C100 H101 133.2 . .
H100 C100 H101 93.7 . .
C97 C100 H102 123.6 . .
C99 C100 H102 133.3 . .
H100 C100 H102 93.2 . .
H101 C100 H102 93.0 . .
O14 S4 O12 119.1(8) . .
O14 S4 O13 107.0(9) . .
O12 S4 O13 108.3(8) . .
O14 S4 C62 109.2(4) . .
O12 S4 C62 107.1(4) . .
O13 S4 C62 105.4(5) . .
O14 S4 K4 86.7(6) . 2_656
O12 S4 K4 101.7(5) . 2_656
O13 S4 K4 29.3(5) . 2_656
C62 S4 K4 133.3(3) . 2_656
S4 O12 Mg2 128.5(8) . .
S4 O13 K4 135.4(8) . 2_656
O16 S5 O17 118.2(4) . .
O16 S5 O15 110.4(4) . .
O17 S5 O15 111.4(4) . .
O16 S5 C82 107.6(3) . .
O17 S5 C82 106.3(4) . .
O15 S5 C82 101.3(4) . .
O16 S5 K4 114.5(3) . .
O17 S5 K4 78.1(3) . .
O15 S5 K4 37.7(3) . .
C82 S5 K4 129.0(3) . .
O16 S5 K3 21.5(3) . .
O17 S5 K3 115.1(3) . .
O15 S5 K3 94.1(3) . .
C82 S5 K3 126.2(2) . .
K4 S5 K3 93.05(9) . .
S5 O15 Mg2 129.2(4) . .
S5 O15 K4 122.8(4) . .
Mg2 O15 K4 102.8(3) . .
S5 O16 K3 146.9(4) . .
O18 Mg2 O19 174.9(4) . .
O18 Mg2 O15 86.3(3) . .
O19 Mg2 O15 92.9(3) . .
O18 Mg2 O12 105.3(4) . .
O19 Mg2 O12 69.7(4) . .
O15 Mg2 O12 91.9(3) . .
O18 Mg2 O22 81.3(6) . .
O19 Mg2 O22 103.7(6) . .
O15 Mg2 O22 87.6(3) . .
O12 Mg2 O22 173.4(7) . .
O18 Mg2 O22 74.5(4) . 2_656
O19 Mg2 O22 107.4(4) . 2_656
O15 Mg2 O22 156.6(5) . 2_656
O12 Mg2 O22 105.9(4) . 2_656
O22 Mg2 O22 76.5(4) . 2_656
O18 Mg2 Mg2 35.7(3) . 2_656
O19 Mg2 Mg2 148.6(2) . 2_656
O15 Mg2 Mg2 108.3(3) . 2_656
O12 Mg2 Mg2 130.1(4) . 2_656
O22 Mg2 Mg2 56.0(5) . 2_656
O22 Mg2 Mg2 48.4(4) 2_656 2_656
O18 Mg2 K4 75.59(19) . .
O19 Mg2 K4 107.2(3) . .
O15 Mg2 K4 43.5(2) . .
O12 Mg2 K4 135.3(3) . .
O22 Mg2 K4 44.7(2) . .
O22 Mg2 K4 116.8(4) 2_656 .
Mg2 Mg2 K4 76.2(2) 2_656 .
O18 Mg2 K4 64.02(17) . 2_656
O19 Mg2 K4 114.4(3) . 2_656
O15 Mg2 K4 141.3(3) . 2_656
O12 Mg2 K4 74.2(3) . 2_656
O22 Mg2 K4 110.1(5) . 2_656
O22 Mg2 K4 38.0(2) 2_656 2_656
Mg2 Mg2 K4 61.5(2) 2_656 2_656
K4 Mg2 K4 136.30(16) . 2_656
Mg2 O18 Mg2 108.6(6) 2_656 .
Mg2 O18 K3 125.7(3) 2_656 .
Mg2 O18 K3 125.7(3) . .
O16 K3 O16 138.9(4) . 2_656
O16 K3 O18 69.5(2) . .
O16 K3 O18 69.5(2) 2_656 .
O16 K3 S5 130.6(3) . 2_656
O16 K3 S5 11.60(13) 2_656 2_656
O18 K3 S5 62.12(10) . 2_656
O16 K3 S5 11.60(13) . .
O16 K3 S5 130.6(3) 2_656 .
O18 K3 S5 62.12(10) . .
S5 K3 S5 124.2(2) 2_656 .
O13 K4 O20 113.4(5) 2_656 .
O13 K4 O15 85.8(3) 2_656 .
O20 K4 O15 83.1(3) . .
O13 K4 O22 84.1(5) 2_656 .
O20 K4 O22 146.0(6) . .
O15 K4 O22 68.9(3) . .
O13 K4 O21 128.5(4) 2_656 .
O20 K4 O21 116.7(5) . .
O15 K4 O21 89.1(3) . .
O22 K4 O21 46.8(4) . .
O13 K4 S5 82.4(3) 2_656 .
O20 K4 S5 67.5(2) . .
O15 K4 S5 19.45(16) . .
O22 K4 S5 87.7(3) . .
O21 K4 S5 106.2(2) . .
O13 K4 S4 15.2(3) 2_656 2_656
O20 K4 S4 123.6(5) . 2_656
O15 K4 S4 98.20(15) . 2_656
O22 K4 S4 80.5(4) . 2_656
O21 K4 S4 119.6(2) . 2_656
S5 K4 S4 97.01(8) . 2_656
O13 K4 Mg2 79.7(3) 2_656 .
O20 K4 Mg2 116.0(3) . .
O15 K4 Mg2 33.66(18) . .
O22 K4 Mg2 35.7(3) . .
O21 K4 Mg2 68.7(3) . .
S5 K4 Mg2 52.03(10) . .
S4 K4 Mg2 85.49(11) 2_656 .
O13 K4 Mg2 49.7(3) 2_656 2_656
O20 K4 Mg2 148.1(3) . 2_656
O15 K4 Mg2 69.96(17) . 2_656
O22 K4 Mg2 34.5(4) . 2_656
O21 K4 Mg2 80.5(3) . 2_656
S5 K4 Mg2 82.34(10) . 2_656
S4 K4 Mg2 48.10(9) 2_656 2_656
Mg2 K4 Mg2 42.34(16) . 2_656
O21 S6 O23 114.7(15) . .
O21 S6 O22 113.5(5) . .
O23 S6 O22 106.6(12) . .
O21 S6 C102 106.2(6) . .
O23 S6 C102 107.4(6) . .
O22 S6 C102 108.1(11) . .
S6 O21 K4 97.1(5) . .
S6 O22 Mg2 111.5(12) . .
S6 O22 Mg2 147.6(6) . 2_656
Mg2 O22 Mg2 75.6(4) . 2_656
S6 O22 K4 102.4(6) . .
Mg2 O22 K4 99.6(4) . .
Mg2 O22 K4 107.5(5) 2_656 .
C102 C101 C109 124.5(11) . .
C102 C101 C101 123.3(16) . 2_656
C109 C101 C101 111.9(11) . 2_656
C101 C102 C103 115.5(14) . .
C101 C102 S6 123.0(9) . .
C103 C102 S6 120.4(9) . .
C104 C103 C111 119.0(10) . .
C104 C103 C102 118.9(10) . .
C111 C103 C102 121.7(13) . .
C103 C104 C110 122.7(11) . .
C103 C104 H104 118.7 . .
C110 C104 H104 118.6 . .
C106 C105 C110 117.5(15) . .
C106 C105 H105 121.3 . .
C110 C105 H105 121.2 . .
C105 C106 C107 121.0(17) . .
C105 C106 H106 119.5 . .
C107 C106 H106 119.5 . .
C108 C107 C106 123.4(14) . .
C108 C107 H107 118.2 . .
C106 C107 H107 118.3 . .
C107 C108 C109 118.4(14) . .
C107 C108 H108 120.8 . .
C109 C108 H108 120.7 . .
C110 C109 C101 116.4(11) . .
C110 C109 C108 120.4(15) . .
C101 C109 C108 123.1(13) . .
C109 C110 C104 121.4(15) . .
C109 C110 C105 119.2(12) . .
C104 C110 C105 119.3(12) . .
C112 C111 C116 115.9(10) . .
C112 C111 C103 122.8(10) . .
C116 C111 C103 121.0(10) . .
C111 C112 C113 120.7(10) . .
C111 C112 H112 119.6 . .
C113 C112 H112 119.6 . .
C114 C113 C112 122.6(10) . .
C114 C113 H113 118.7 . .
C112 C113 H113 118.7 . .
C115 C114 C113 115.9(9) . .
C115 C114 C117 124.6(9) . .
C113 C114 C117 119.4(8) . .
C114 C115 C116 124.2(10) . .
C114 C115 H115 117.9 . .
C116 C115 H115 117.9 . .
C115 C116 C111 120.2(11) . .
C115 C116 H116 119.9 . .
C111 C116 H116 119.9 . .
C118 C117 C120 107.2(16) . .
C118 C117 C114 112.9(10) . .
C120 C117 C114 108.9(10) . .
C118 C117 C119 111.1(15) . .
C120 C117 C119 105.6(13) . .
C114 C117 C119 110.8(8) . .
C117 C118 H118 109.3 . .
C117 C118 H119 109.5 . .
H118 C118 H119 109.5 . .
C117 C118 H120 109.6 . .
H118 C118 H120 109.5 . .
H119 C118 H120 109.5 . .
C117 C119 H121 109.5 . .
C117 C119 H122 109.5 . .
H121 C119 H122 109.5 . .
C117 C119 H123 109.5 . .
H121 C119 H123 109.5 . .
H122 C119 H123 109.5 . .
C117 C120 H124 109.5 . .
C117 C120 H125 109.4 . .
H124 C120 H125 109.5 . .
C117 C120 H126 109.5 . .
H124 C120 H126 109.5 . .
H125 C120 H126 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.374(13) .
C1 C9 1.387(14) .
C1 C21 1.521(15) .
C2 C3 1.427(14) .
C2 S1 1.786(10) .
C3 C4 1.340(14) .
C3 C11 1.450(14) .
C4 C10 1.365(17) .
C4 H4 0.9500 .
C5 C6 1.29(2) .
C5 C10 1.471(19) .
C5 H5 0.9500 .
C6 C7 1.26(2) .
C6 H6 0.9500 .
C7 C8 1.42(2) .
C7 H7 0.9500 .
C8 C9 1.447(16) .
C8 H8 0.9500 .
C9 C10 1.456(16) .
C11 C16 1.327(13) .
C11 C12 1.406(14) .
C12 C13 1.372(15) .
C12 K2 3.538(14) 2
C12 H12 0.9500 .
C13 C14 1.326(15) .
C13 H13 0.9500 .
C14 C15 1.396(16) .
C14 C17 1.522(17) .
C15 C16 1.375(15) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C20 1.431(19) .
C17 C18 1.44(3) .
C17 C19 1.506(18) .
C18 H18 0.9801 .
C18 H18A 0.9801 .
C18 H18B 0.9801 .
C19 H19 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C20 H20 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C21 C22 1.376(12) .
C21 C29 1.444(16) .
C22 C23 1.462(14) .
C22 S2 1.775(11) .
C23 C24 1.349(15) .
C23 C31 1.460(13) .
C24 C30 1.454(18) .
C24 H24 0.9500 .
C25 C26 1.39(2) .
C25 C30 1.42(2) .
C25 H25 0.9500 .
C26 C27 1.38(2) .
C26 H26 0.9500 .
C27 C28 1.423(19) .
C27 H27 0.9500 .
C28 C29 1.461(17) .
C28 H28 0.9500 .
C29 C30 1.355(18) .
C31 C32 1.330(15) .
C31 C36 1.432(15) .
C32 C33 1.458(16) .
C32 H32 0.9500 .
C33 C34 1.355(15) .
C33 H33 0.9500 .
C34 C35 1.37(2) .
C34 C37 1.533(16) .
C35 C36 1.400(17) .
C35 H35 0.9500 .
C36 K2 3.478(18) .
C36 H36 0.9500 .
C37 C40 1.45(3) .
C37 C38 1.48(2) .
C37 C39 1.56(2) .
C38 H38 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C39 H39 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C40 H40 1.0063 .
C40 H40A 1.0174 .
C40 H40B 1.0181 .
S1 O2 1.380(8) .
S1 O3 1.389(9) .
S1 O1 1.541(11) .
S1 K2 3.542(4) 2
S1 K1 3.661(8) .
O1 Mg1 2.120(10) .
O1 K2 2.926(11) 2
O2 K2 3.118(10) 2
O3 K1 2.460(10) .
S2 O4 1.349(9) .
S2 O5 1.352(9) .
S2 O6 1.419(8) .
S2 K2 3.652(4) .
O4 Mg1 2.251(11) .
O4 K2 2.856(11) .
O6 K2 3.305(12) .
Mg1 O8 2.023(15) .
Mg1 O1 2.120(10) 2
Mg1 O7 2.216(13) .
Mg1 O4 2.251(11) 2
Mg1 K2 3.992(3) 2
Mg1 K2 3.992(3) .
K1 O10 2.487(12) .
K1 S3 3.737(10) .
K2 O9 2.673(11) .
K2 O1 2.926(11) 2
K2 O2 3.118(10) 2
K2 C12 3.538(14) 2
K2 S1 3.542(4) 2
S3 O11 1.403(7) .
S3 O10 1.423(6) .
S3 O9 1.450(8) .
S3 C42 1.798(9) .
C41 C42 1.391(11) .
C41 C49 1.418(12) .
C41 C41 1.540(14) 2
C42 C43 1.422(10) .
C43 C44 1.352(12) .
C43 C51 1.551(12) .
C44 C50 1.418(14) .
C44 H44 0.9500 .
C45 C46 1.301(18) .
C45 C50 1.400(16) .
C45 H45 0.9500 .
C46 C47 1.408(18) .
C46 H46 0.9500 .
C47 C48 1.319(15) .
C47 H47 0.9500 .
C48 C49 1.401(13) .
C48 H48 0.9500 .
C49 C50 1.381(13) .
C51 C52 1.340(12) .
C51 C56 1.379(12) .
C52 C53 1.347(11) .
C52 H52 0.9500 .
C53 C54 1.378(11) .
C53 H53 0.9500 .
C54 C55 1.386(13) .
C54 C57 1.555(11) .
C55 C56 1.399(13) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 C60 1.474(19) .
C57 C59 1.542(18) .
C57 C58 1.557(14) .
C58 H58 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C59 H59 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C60 H60 0.9801 .
C60 H60A 0.9801 .
C60 H60B 0.9801 .
C61 C62 1.413(10) .
C61 C69 1.439(11) .
C61 C81 1.509(11) .
C62 C63 1.392(10) .
C62 S4 1.793(8) .
C63 C64 1.384(12) .
C63 C71 1.486(11) .
C64 C70 1.391(12) .
C64 H64 0.9500 .
C65 C66 1.360(14) .
C65 C70 1.411(13) .
C65 H65 0.9500 .
C66 C67 1.346(13) .
C66 H66 0.9500 .
C67 C68 1.381(12) .
C67 H67 0.9500 .
C68 C69 1.424(11) .
C68 H68 0.9500 .
C69 C70 1.393(10) .
C71 C72 1.368(14) .
C71 C76 1.386(11) .
C72 C73 1.429(17) .
C72 H72 0.9500 .
C73 C74 1.394(18) .
C73 H73 0.9500 .
C74 C75 1.308(14) .
C74 C77 1.511(15) .
C75 C76 1.439(12) .
C75 H75 0.9500 .
C76 H76 0.9500 .
C77 C79 1.43(2) .
C77 C80 1.46(3) .
C77 C78 1.65(3) .
C78 H78 0.9801 .
C78 H78A 0.9801 .
C78 H78B 0.9801 .
C79 H79 0.9801 .
C79 H79A 0.9801 .
C79 H79B 0.9801 .
C80 H80 0.9800 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C81 C82 1.398(11) .
C81 C89 1.438(12) .
C82 C83 1.473(11) .
C82 S5 1.769(9) .
C83 C84 1.281(14) .
C83 C91 1.482(13) .
C84 C90 1.446(16) .
C84 H84 0.9500 .
C85 C90 1.418(16) .
C85 C86 1.427(19) .
C85 H85 0.9500 .
C86 C87 1.369(16) .
C86 H86 0.9500 .
C87 C88 1.348(13) .
C87 H87 0.9500 .
C88 C89 1.410(13) .
C88 H88 0.9500 .
C89 C90 1.430(12) .
C91 C92 1.321(15) .
C91 C96 1.348(13) .
C92 C93 1.442(16) .
C92 H92 0.9500 .
C93 C94 1.391(17) .
C93 H93 0.9500 .
C94 C95 1.315(18) .
C94 C97 1.512(17) .
C95 C96 1.387(17) .
C95 H95 0.9500 .
C96 H96 0.9500 .
C97 C99 1.38(3) .
C97 C100 1.50(3) .
C97 C98 1.50(2) .
C98 H98 0.9800 .
C98 H98A 0.9800 .
C98 H98B 0.9800 .
C99 C100 1.99(5) .
C99 H99 0.9823 .
C99 H99A 0.9823 .
C99 H99B 0.9824 .
C100 H100 1.1121 .
C100 H101 1.1065 .
C100 H102 1.1181 .
S4 O14 1.343(9) .
S4 O12 1.391(8) .
S4 O13 1.422(10) .
S4 K4 3.797(4) 2_656
O12 Mg2 2.291(13) .
O13 K4 2.650(9) 2_656
S5 O16 1.396(5) .
S5 O17 1.407(7) .
S5 O15 1.499(7) .
S5 K4 3.785(3) .
S5 K3 3.791(4) .
O15 Mg2 2.220(10) .
O15 K4 2.756(7) .
O16 K3 2.544(6) .
Mg2 O18 1.843(9) .
Mg2 O19 2.112(9) .
Mg2 O22 2.311(13) .
Mg2 O22 2.564(19) 2_656
Mg2 Mg2 2.994(12) 2_656
Mg2 K4 3.904(6) .
Mg2 K4 4.317(6) 2_656
O18 Mg2 1.843(9) 2_656
O18 K3 3.251(12) .
K3 O16 2.544(6) 2_656
K3 S5 3.791(4) 2_656
K4 O13 2.650(9) 2_656
K4 O20 2.707(14) .
K4 O22 2.785(8) .
K4 O21 2.987(10) .
K4 S4 3.797(4) 2_656
K4 Mg2 4.317(6) 2_656
S6 O21 1.302(14) .
S6 O23 1.369(11) .
S6 O22 1.448(16) .
S6 C102 1.720(16) .
O22 Mg2 2.564(19) 2_656
C101 C102 1.402(18) .
C101 C109 1.43(2) .
C101 C101 1.57(2) 2_656
C102 C103 1.466(17) .
C103 C104 1.350(18) .
C103 C111 1.457(14) .
C104 C110 1.416(18) .
C104 H104 0.9500 .
C105 C106 1.36(2) .
C105 C110 1.55(2) .
C105 H105 0.9500 .
C106 C107 1.42(2) .
C106 H106 0.9500 .
C107 C108 1.35(2) .
C107 H107 0.9500 .
C108 C109 1.487(19) .
C108 H108 0.9500 .
C109 C110 1.354(18) .
C111 C112 1.388(16) .
C111 C116 1.415(15) .
C112 C113 1.390(16) .
C112 H112 0.9500 .
C113 C114 1.370(14) .
C113 H113 0.9500 .
C114 C115 1.348(12) .
C114 C117 1.535(13) .
C115 C116 1.368(14) .
C115 H115 0.9500 .
C116 H116 0.9500 .
C117 C118 1.37(2) .
C117 C120 1.530(19) .
C117 C119 1.56(2) .
C118 H118 0.9801 .
C118 H119 0.9801 .
C118 H120 0.9801 .
C119 H121 0.9800 .
C119 H122 0.9800 .
C119 H123 0.9800 .
C120 H124 0.9802 .
C120 H125 0.9802 .
C120 H126 0.9802 .
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_4
C9 C1 C2 C3 -9.3(14) . .
C21 C1 C2 C3 -178.0(8) . .
C9 C1 C2 S1 176.3(8) . .
C21 C1 C2 S1 7.6(13) . .
C1 C2 C3 C4 7.4(13) . .
S1 C2 C3 C4 -177.9(8) . .
C1 C2 C3 C11 -179.0(9) . .
S1 C2 C3 C11 -4.3(12) . .
C2 C3 C4 C10 -4.1(17) . .
C11 C3 C4 C10 -178.5(11) . .
C10 C5 C6 C7 3(3) . .
C5 C6 C7 C8 -2(3) . .
C6 C7 C8 C9 2(2) . .
C2 C1 C9 C8 -176.0(10) . .
C21 C1 C9 C8 -6.2(15) . .
C2 C1 C9 C10 7.4(15) . .
C21 C1 C9 C10 177.1(9) . .
C7 C8 C9 C1 -178.6(11) . .
C7 C8 C9 C10 -2.0(16) . .
C3 C4 C10 C9 2.5(19) . .
C3 C4 C10 C5 178.8(12) . .
C1 C9 C10 C4 -4.0(16) . .
C8 C9 C10 C4 179.1(11) . .
C1 C9 C10 C5 179.3(11) . .
C8 C9 C10 C5 2.4(16) . .
C6 C5 C10 C4 -179.2(17) . .
C6 C5 C10 C9 -3(2) . .
C4 C3 C11 C16 64.9(13) . .
C2 C3 C11 C16 -108.8(12) . .
C4 C3 C11 C12 -108.8(12) . .
C2 C3 C11 C12 77.5(13) . .
C16 C11 C12 C13 0.8(17) . .
C3 C11 C12 C13 174.8(12) . .
C16 C11 C12 K2 95.7(9) . 2
C3 C11 C12 K2 -90.3(10) . 2
C11 C12 C13 C14 3(2) . .
K2 C12 C13 C14 -109.2(14) 2 .
C12 C13 C14 C15 -6.0(19) . .
C12 C13 C14 C17 -177.4(13) . .
C13 C14 C15 C16 5.5(17) . .
C17 C14 C15 C16 177.6(11) . .
C12 C11 C16 C15 -1.3(16) . .
C3 C11 C16 C15 -175.4(10) . .
C14 C15 C16 C11 -2.0(18) . .
C13 C14 C17 C20 82(2) . .
C15 C14 C17 C20 -89.2(17) . .
C13 C14 C17 C18 -29.9(19) . .
C15 C14 C17 C18 159.1(13) . .
C13 C14 C17 C19 -150.2(15) . .
C15 C14 C17 C19 38.7(17) . .
C2 C1 C21 C22 -97.0(12) . .
C9 C1 C21 C22 93.8(10) . .
C2 C1 C21 C29 86.1(11) . .
C9 C1 C21 C29 -83.1(11) . .
C29 C21 C22 C23 1.9(13) . .
C1 C21 C22 C23 -175.0(8) . .
C29 C21 C22 S2 -177.4(8) . .
C1 C21 C22 S2 5.7(12) . .
C21 C22 C23 C24 -4.1(13) . .
S2 C22 C23 C24 175.2(7) . .
C21 C22 C23 C31 176.6(8) . .
S2 C22 C23 C31 -4.0(12) . .
C22 C23 C24 C30 3.2(15) . .
C31 C23 C24 C30 -177.4(9) . .
C30 C25 C26 C27 7(3) . .
C25 C26 C27 C28 -3(3) . .
C26 C27 C28 C29 0(2) . .
C22 C21 C29 C30 1.2(15) . .
C1 C21 C29 C30 178.2(10) . .
C22 C21 C29 C28 179.1(10) . .
C1 C21 C29 C28 -3.9(15) . .
C27 C28 C29 C30 0.0(19) . .
C27 C28 C29 C21 -177.9(12) . .
C21 C29 C30 C25 -178.3(13) . .
C28 C29 C30 C25 3.8(19) . .
C21 C29 C30 C24 -2.2(17) . .
C28 C29 C30 C24 180.0(11) . .
C26 C25 C30 C29 -7(3) . .
C26 C25 C30 C24 176.4(16) . .
C23 C24 C30 C29 -0.2(17) . .
C23 C24 C30 C25 176.0(14) . .
C24 C23 C31 C32 96.1(15) . .
C22 C23 C31 C32 -84.7(14) . .
C24 C23 C31 C36 -75.6(13) . .
C22 C23 C31 C36 103.7(14) . .
C36 C31 C32 C33 -1.2(19) . .
C23 C31 C32 C33 -173.1(12) . .
C31 C32 C33 C34 5(2) . .
C32 C33 C34 C35 -5(2) . .
C32 C33 C34 C37 175.1(13) . .
C33 C34 C35 C36 2(3) . .
C37 C34 C35 C36 -178.3(16) . .
C34 C35 C36 C31 2(3) . .
C34 C35 C36 K2 -93.4(18) . .
C32 C31 C36 C35 -2(2) . .
C23 C31 C36 C35 170.4(15) . .
C32 C31 C36 K2 85.5(11) . .
C23 C31 C36 K2 -102.1(10) . .
C33 C34 C37 C40 -79(3) . .
C35 C34 C37 C40 102(3) . .
C33 C34 C37 C38 152.9(14) . .
C35 C34 C37 C38 -27(2) . .
C33 C34 C37 C39 39(2) . .
C35 C34 C37 C39 -140.8(18) . .
C1 C2 S1 O2 -145.4(8) . .
C3 C2 S1 O2 39.8(9) . .
C1 C2 S1 O3 -19.9(10) . .
C3 C2 S1 O3 165.4(8) . .
C1 C2 S1 O1 96.6(9) . .
C3 C2 S1 O1 -78.1(8) . .
C1 C2 S1 K2 147.8(7) . 2
C3 C2 S1 K2 -26.9(8) . 2
C1 C2 S1 K1 -2.7(10) . .
C3 C2 S1 K1 -177.5(6) . .
O2 S1 O1 Mg1 178.5(17) . .
O3 S1 O1 Mg1 45(2) . .
C2 S1 O1 Mg1 -67(2) . .
K2 S1 O1 Mg1 160(2) 2 .
K1 S1 O1 Mg1 59(2) . .
O2 S1 O1 K2 18.7(7) . 2
O3 S1 O1 K2 -114.5(5) . 2
C2 S1 O1 K2 132.8(5) . 2
K1 S1 O1 K2 -100.7(4) . 2
O3 S1 O2 K2 113.7(5) . 2
O1 S1 O2 K2 -17.4(7) . 2
C2 S1 O2 K2 -126.5(4) . 2
K1 S1 O2 K2 86.8(4) . 2
O2 S1 O3 K1 -95.8(14) . .
O1 S1 O3 K1 35.8(15) . .
C2 S1 O3 K1 144.0(11) . .
K2 S1 O3 K1 -24.9(16) 2 .
C21 C22 S2 O4 99.7(9) . .
C23 C22 S2 O4 -79.6(9) . .
C21 C22 S2 O5 -8.1(12) . .
C23 C22 S2 O5 172.5(10) . .
C21 C22 S2 O6 -142.5(9) . .
C23 C22 S2 O6 38.1(9) . .
C21 C22 S2 K2 146.7(7) . .
C23 C22 S2 K2 -32.7(8) . .
O5 S2 O4 Mg1 -1.0(8) . .
O6 S2 O4 Mg1 127.8(6) . .
C22 S2 O4 Mg1 -114.5(6) . .
K2 S2 O4 Mg1 132.5(9) . .
O5 S2 O4 K2 -133.5(7) . .
O6 S2 O4 K2 -4.7(8) . .
C22 S2 O4 K2 113.0(5) . .
O4 S2 O6 K2 3.7(6) . .
O5 S2 O6 K2 120.1(6) . .
C22 S2 O6 K2 -112.1(4) . .
O11 S3 O9 K2 19.1(8) . .
O10 S3 O9 K2 -109.7(7) . .
C42 S3 O9 K2 134.9(6) . .
K1 S3 O9 K2 -96.5(6) . .
O11 S3 O10 K1 -88.6(13) . .
O9 S3 O10 K1 35.8(13) . .
C42 S3 O10 K1 149.9(10) . .
C49 C41 C42 C43 -0.5(12) . .
C41 C41 C42 C43 -173.2(7) 2 .
C49 C41 C42 S3 179.1(7) . .
C41 C41 C42 S3 6.4(10) 2 .
O11 S3 C42 C41 -129.3(8) . .
O10 S3 C42 C41 -2.4(9) . .
O9 S3 C42 C41 114.3(8) . .
K1 S3 C42 C41 11.6(8) . .
O11 S3 C42 C43 50.3(8) . .
O10 S3 C42 C43 177.1(7) . .
O9 S3 C42 C43 -66.1(8) . .
K1 S3 C42 C43 -168.8(5) . .
C41 C42 C43 C44 2.2(13) . .
S3 C42 C43 C44 -177.3(8) . .
C41 C42 C43 C51 -179.9(8) . .
S3 C42 C43 C51 0.5(12) . .
C42 C43 C44 C50 -2.5(18) . .
C51 C43 C44 C50 179.6(12) . .
C50 C45 C46 C47 -2(4) . .
C45 C46 C47 C48 4(4) . .
C46 C47 C48 C49 -6(3) . .
C47 C48 C49 C50 5(2) . .
C47 C48 C49 C41 -178.7(13) . .
C42 C41 C49 C50 -1.1(15) . .
C41 C41 C49 C50 172.1(11) 2 .
C42 C41 C49 C48 -177.1(10) . .
C41 C41 C49 C48 -4.0(15) 2 .
C48 C49 C50 C45 -3(2) . .
C41 C49 C50 C45 -178.8(16) . .
C48 C49 C50 C44 177.2(14) . .
C41 C49 C50 C44 1(2) . .
C46 C45 C50 C49 1(4) . .
C46 C45 C50 C44 -179(2) . .
C43 C44 C50 C49 1(2) . .
C43 C44 C50 C45 -179.4(17) . .
C44 C43 C51 C52 74.9(13) . .
C42 C43 C51 C52 -103.0(10) . .
C44 C43 C51 C56 -97.3(11) . .
C42 C43 C51 C56 84.9(12) . .
C56 C51 C52 C53 0.5(14) . .
C43 C51 C52 C53 -171.5(8) . .
C51 C52 C53 C54 1.5(15) . .
C52 C53 C54 C55 -1.4(14) . .
C52 C53 C54 C57 177.5(9) . .
C53 C54 C55 C56 -0.5(15) . .
C57 C54 C55 C56 -179.5(10) . .
C52 C51 C56 C55 -2.3(14) . .
C43 C51 C56 C55 169.8(9) . .
C54 C55 C56 C51 2.3(16) . .
C53 C54 C57 C60 3.5(16) . .
C55 C54 C57 C60 -177.6(13) . .
C53 C54 C57 C59 122.0(11) . .
C55 C54 C57 C59 -59.1(13) . .
C53 C54 C57 C58 -119.1(10) . .
C55 C54 C57 C58 59.8(11) . .
C69 C61 C62 C63 0.6(10) . .
C81 C61 C62 C63 -169.1(7) . .
C69 C61 C62 S4 -179.5(5) . .
C81 C61 C62 S4 10.8(10) . .
C61 C62 C63 C64 -3.5(10) . .
S4 C62 C63 C64 176.6(6) . .
C61 C62 C63 C71 174.4(7) . .
S4 C62 C63 C71 -5.5(10) . .
C62 C63 C64 C70 3.9(11) . .
C71 C63 C64 C70 -174.2(7) . .
C70 C65 C66 C67 0.3(16) . .
C65 C66 C67 C68 -3.4(15) . .
C66 C67 C68 C69 3.7(12) . .
C67 C68 C69 C70 -1.0(10) . .
C67 C68 C69 C61 178.5(7) . .
C62 C61 C69 C70 2.2(10) . .
C81 C61 C69 C70 172.9(6) . .
C62 C61 C69 C68 -177.3(7) . .
C81 C61 C69 C68 -6.6(10) . .
C63 C64 C70 C69 -1.1(12) . .
C63 C64 C70 C65 178.3(8) . .
C68 C69 C70 C64 177.5(7) . .
C61 C69 C70 C64 -1.9(10) . .
C68 C69 C70 C65 -1.9(10) . .
C61 C69 C70 C65 178.6(7) . .
C66 C65 C70 C64 -177.1(9) . .
C66 C65 C70 C69 2.3(14) . .
C64 C63 C71 C72 -80.8(15) . .
C62 C63 C71 C72 101.3(14) . .
C64 C63 C71 C76 97.7(10) . .
C62 C63 C71 C76 -80.2(10) . .
C76 C71 C72 C73 -7(2) . .
C63 C71 C72 C73 171.5(15) . .
C71 C72 C73 C74 6(3) . .
C72 C73 C74 C75 -2(3) . .
C72 C73 C74 C77 -178.2(18) . .
C73 C74 C75 C76 0.7(19) . .
C77 C74 C75 C76 176.5(12) . .
C72 C71 C76 C75 5.5(17) . .
C63 C71 C76 C75 -173.1(9) . .
C74 C75 C76 C71 -2.3(17) . .
C75 C74 C77 C79 -121.0(18) . .
C73 C74 C77 C79 55(2) . .
C75 C74 C77 C80 19(2) . .
C73 C74 C77 C80 -165.2(18) . .
C75 C74 C77 C78 125.7(13) . .
C73 C74 C77 C78 -58.7(19) . .
C62 C61 C81 C82 -100.1(10) . .
C69 C61 C81 C82 89.7(9) . .
C62 C61 C81 C89 85.7(9) . .
C69 C61 C81 C89 -84.5(8) . .
C89 C81 C82 C83 3.5(11) . .
C61 C81 C82 C83 -170.3(7) . .
C89 C81 C82 S5 -178.9(6) . .
C61 C81 C82 S5 7.2(11) . .
C81 C82 C83 C84 -7.2(12) . .
S5 C82 C83 C84 175.1(7) . .
C81 C82 C83 C91 172.1(8) . .
S5 C82 C83 C91 -5.5(10) . .
C82 C83 C84 C90 9.8(15) . .
C91 C83 C84 C90 -169.6(9) . .
C90 C85 C86 C87 -3(2) . .
C85 C86 C87 C88 0(2) . .
C86 C87 C88 C89 1.0(16) . .
C87 C88 C89 C90 1.5(13) . .
C87 C88 C89 C81 177.6(9) . .
C82 C81 C89 C88 -177.9(8) . .
C61 C81 C89 C88 -3.5(11) . .
C82 C81 C89 C90 -1.9(12) . .
C61 C81 C89 C90 172.5(7) . .
C86 C85 C90 C89 5.8(18) . .
C86 C85 C90 C84 -179.1(12) . .
C88 C89 C90 C85 -4.9(14) . .
C81 C89 C90 C85 178.8(10) . .
C88 C89 C90 C84 179.7(9) . .
C81 C89 C90 C84 3.4(13) . .
C83 C84 C90 C85 176.7(11) . .
C83 C84 C90 C89 -8.0(16) . .
C84 C83 C91 C92 85.0(17) . .
C82 C83 C91 C92 -94.3(16) . .
C84 C83 C91 C96 -87.9(13) . .
C82 C83 C91 C96 92.8(13) . .
C96 C91 C92 C93 4(3) . .
C83 C91 C92 C93 -169.2(18) . .
C91 C92 C93 C94 -5(3) . .
C92 C93 C94 C95 1(3) . .
C92 C93 C94 C97 -180(2) . .
C93 C94 C95 C96 3(3) . .
C97 C94 C95 C96 -176(2) . .
C92 C91 C96 C95 0(2) . .
C83 C91 C96 C95 173.1(13) . .
C94 C95 C96 C91 -4(3) . .
C95 C94 C97 C99 -167(3) . .
C93 C94 C97 C99 14(3) . .
C95 C94 C97 C100 96(3) . .
C93 C94 C97 C100 -83(3) . .
C95 C94 C97 C98 -37(3) . .
C93 C94 C97 C98 144(2) . .
C98 C97 C99 C100 119(2) . .
C94 C97 C99 C100 -109(2) . .
C98 C97 C100 C99 -111(2) . .
C94 C97 C100 C99 119.5(18) . .
C63 C62 S4 O14 66.3(9) . .
C61 C62 S4 O14 -113.6(9) . .
C63 C62 S4 O12 -163.5(8) . .
C61 C62 S4 O12 16.7(9) . .
C63 C62 S4 O13 -48.3(8) . .
C61 C62 S4 O13 131.8(8) . .
C63 C62 S4 K4 -37.9(7) . 2_656
C61 C62 S4 K4 142.2(5) . 2_656
O14 S4 O12 Mg2 -124.9(9) . .
O13 S4 O12 Mg2 -2.5(9) . .
C62 S4 O12 Mg2 110.7(6) . .
K4 S4 O12 Mg2 -32.2(7) 2_656 .
O14 S4 O13 K4 48.3(11) . 2_656
O12 S4 O13 K4 -81.2(11) . 2_656
C62 S4 O13 K4 164.4(8) . 2_656
C81 C82 S5 O16 -0.1(8) . .
C83 C82 S5 O16 177.4(6) . .
C81 C82 S5 O17 -127.7(7) . .
C83 C82 S5 O17 49.9(7) . .
C81 C82 S5 O15 115.8(7) . .
C83 C82 S5 O15 -66.7(6) . .
C81 C82 S5 K4 144.6(5) . .
C83 C82 S5 K4 -37.8(7) . .
C81 C82 S5 K3 12.1(8) . .
C83 C82 S5 K3 -170.4(5) . .
O16 S5 O15 Mg2 46.2(6) . .
O17 S5 O15 Mg2 179.7(5) . .
C82 S5 O15 Mg2 -67.6(6) . .
K4 S5 O15 Mg2 150.2(8) . .
K3 S5 O15 Mg2 60.6(5) . .
O16 S5 O15 K4 -104.0(4) . .
O17 S5 O15 K4 29.5(6) . .
C82 S5 O15 K4 142.2(4) . .
K3 S5 O15 K4 -89.6(3) . .
O17 S5 O16 K3 -87.4(8) . .
O15 S5 O16 K3 42.6(8) . .
C82 S5 O16 K3 152.3(6) . .
K4 S5 O16 K3 1.9(8) . .
O15 Mg2 O18 Mg2 -129.1(3) . 2_656
O12 Mg2 O18 Mg2 140.0(4) . 2_656
O22 Mg2 O18 Mg2 -41.0(3) . 2_656
O22 Mg2 O18 Mg2 37.3(3) 2_656 2_656
K4 Mg2 O18 Mg2 -86.31(14) . 2_656
K4 Mg2 O18 Mg2 76.53(18) 2_656 2_656
O15 Mg2 O18 K3 50.9(3) . .
O12 Mg2 O18 K3 -40.0(4) . .
O22 Mg2 O18 K3 139.0(3) . .
O22 Mg2 O18 K3 -142.7(3) 2_656 .
Mg2 Mg2 O18 K3 180.000(1) 2_656 .
K4 Mg2 O18 K3 93.69(14) . .
K4 Mg2 O18 K3 -103.46(18) 2_656 .
O23 S6 O21 K4 119.2(7) . .
O22 S6 O21 K4 -3.8(10) . .
C102 S6 O21 K4 -122.3(6) . .
O21 S6 O22 Mg2 109.8(6) . .
O23 S6 O22 Mg2 -17.5(11) . .
C102 S6 O22 Mg2 -132.8(6) . .
O21 S6 O22 Mg2 -153.3(15) . 2_656
O23 S6 O22 Mg2 79(2) . 2_656
C102 S6 O22 Mg2 -35.8(19) . 2_656
O21 S6 O22 K4 4.1(11) . .
O23 S6 O22 K4 -123.2(10) . .
C102 S6 O22 K4 121.6(6) . .
C109 C101 C102 C103 -6(2) . .
C101 C101 C102 C103 179.9(13) 2_656 .
C109 C101 C102 S6 -173.8(13) . .
C101 C101 C102 S6 12(2) 2_656 .
O21 S6 C102 C101 -145.4(14) . .
O23 S6 C102 C101 -22(2) . .
O22 S6 C102 C101 92.5(15) . .
O21 S6 C102 C103 47.4(16) . .
O23 S6 C102 C103 170.6(17) . .
O22 S6 C102 C103 -74.7(14) . .
C101 C102 C103 C104 9(2) . .
S6 C102 C103 C104 177.2(12) . .
C101 C102 C103 C111 -178.5(12) . .
S6 C102 C103 C111 -10.4(19) . .
C111 C103 C104 C110 -179.9(13) . .
C102 C103 C104 C110 -7(2) . .
C110 C105 C106 C107 1(2) . .
C105 C106 C107 C108 2(3) . .
C106 C107 C108 C109 -3(2) . .
C102 C101 C109 C110 1(2) . .
C101 C101 C109 C110 175.4(15) 2_656 .
C102 C101 C109 C108 -175.6(14) . .
C101 C101 C109 C108 -1(2) 2_656 .
C107 C108 C109 C110 1(2) . .
C107 C108 C109 C101 177.5(14) . .
C101 C109 C110 C104 2(2) . .
C108 C109 C110 C104 178.2(14) . .
C101 C109 C110 C105 -174.7(14) . .
C108 C109 C110 C105 2(2) . .
C103 C104 C110 C109 2(2) . .
C103 C104 C110 C105 178.2(14) . .
C106 C105 C110 C109 -3(2) . .
C106 C105 C110 C104 -179.6(15) . .
C104 C103 C111 C112 77.5(18) . .
C102 C103 C111 C112 -94.9(14) . .
C104 C103 C111 C116 -95.3(14) . .
C102 C103 C111 C116 92.3(17) . .
C116 C111 C112 C113 -2.5(18) . .
C103 C111 C112 C113 -175.6(13) . .
C111 C112 C113 C114 -4(2) . .
C112 C113 C114 C115 6.6(17) . .
C112 C113 C114 C117 -175.8(11) . .
C113 C114 C115 C116 -3.0(16) . .
C117 C114 C115 C116 179.6(11) . .
C114 C115 C116 C111 -3.3(19) . .
C112 C111 C116 C115 5.9(18) . .
C103 C111 C116 C115 179.2(12) . .
C115 C114 C117 C118 -130.0(16) . .
C113 C114 C117 C118 52.7(18) . .
C115 C114 C117 C120 111.0(15) . .
C113 C114 C117 C120 -66.3(16) . .
C115 C114 C117 C119 -4.7(15) . .
C113 C114 C117 C119 178.0(12) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.004 0.612 -0.002 5511 607 ' '
