#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:26:17 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179019 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/17/4121786.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_4121786
loop_
_publ_author_name
'Dai, Feng-Rong'
'Sambasivam, Uma'
'Hammerstrom, Alex J.'
'Wang, Zhenqiang'
_publ_section_title
;
 Synthetic Supercontainers Exhibit Distinct Solution versus Solid State
 Guest-Binding Behavior.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7480
_journal_page_last               7491
_journal_paper_doi               10.1021/ja502839b
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C432 H516 Mg24 O126 S24'
_chemical_formula_weight         9077.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   29.6397(16)
_cell_length_b                   29.6397(16)
_cell_length_c                   42.389(4)
_cell_measurement_reflns_used    9818
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.44
_cell_measurement_theta_min      2.17
_cell_volume                     37239(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            70187
_diffrn_reflns_theta_full        16.44
_diffrn_reflns_theta_max         16.44
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.9486
_exptl_absorpt_correction_T_min  0.9306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9576
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_platon_squeeze_details
;
;
_refine_diff_density_max         1.288
_refine_diff_density_min         -1.485
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         5043
_refine_ls_number_restraints     458
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1425
_refine_ls_R_factor_gt           0.1341
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.4300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4214
_refine_ls_wR_factor_ref         0.4411
_reflns_number_gt                4278
_reflns_number_total             5043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja502839b_si_007.cif
_cod_data_source_block           MOSC-II-tOc-Mg
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4121782--4121788.cif.
;
_cod_original_sg_symbol_H-M      I4/m
_cod_database_code               4121786
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mg1 Mg 0.24526(12) 0.31047(12) 0.46416(8) 0.0254(15) Uani 1 1 d .
Mg2 Mg 0.20261(12) 0.40404(12) 0.46443(8) 0.0274(15) Uani 1 1 d .
Mg3 Mg 0.48131(12) 0.43024(12) 0.28458(8) 0.0258(15) Uani 1 1 d .
S1 S 0.18564(12) 0.23774(12) 0.43385(7) 0.0355(15) Uani 1 1 d .
S2 S 0.10847(14) 0.40670(11) 0.43468(8) 0.0425(15) Uani 1 1 d .
S3 S 0.46925(10) 0.37100(11) 0.22599(9) 0.0320(14) Uani 1 1 d .
O1 O 0.2419(3) 0.3654(3) 0.5000 0.027(3) Uani 1 2 d S
O2 O 0.2157(4) 0.2739(3) 0.5000 0.037(3) Uani 1 2 d S
O3 O 0.2317(3) 0.2562(2) 0.43616(16) 0.031(2) Uani 1 1 d .
O4 O 0.1808(3) 0.1984(3) 0.41516(18) 0.050(3) Uani 1 1 d .
O5 O 0.1813(2) 0.3375(2) 0.45156(17) 0.019(2) Uani 1 1 d U
O6 O 0.1526(3) 0.4295(2) 0.43673(17) 0.037(2) Uani 1 1 d .
O7 O 0.0752(3) 0.4284(2) 0.4152(2) 0.053(3) Uani 1 1 d .
O8 O 0.1556(4) 0.4049(3) 0.5000 0.025(3) Uani 1 2 d S
O9 O 0.3080(2) 0.2856(2) 0.47456(18) 0.031(2) Uani 1 1 d .
O10 O 0.2766(3) 0.3390(4) 0.4274(2) 0.042(3) Uani 1 1 d .
O11 O 0.2451(3) 0.4078(3) 0.42831(19) 0.040(3) Uani 1 1 d .
O12 O 0.2238(2) 0.4672(2) 0.47382(17) 0.033(2) Uani 1 1 d .
O13 O 0.5000 0.5000 0.2977(3) 0.029(4) Uani 1 4 d S
O14 O 0.4691(2) 0.3719(2) 0.25996(19) 0.029(2) Uani 1 1 d .
O15 O 0.4582(2) 0.3283(3) 0.21155(17) 0.038(2) Uani 1 1 d .
O16 O 0.4401(3) 0.4643(3) 0.2532(2) 0.028(2) Uani 1 1 d .
O17 O 0.5185(3) 0.3962(2) 0.31553(16) 0.033(2) Uani 1 1 d .
O18 O 0.4291(3) 0.4140(3) 0.31392(17) 0.041(2) Uani 1 1 d .
C1 C 0.1858(7) 0.2430(7) 0.5000 0.047(6) Uani 1 2 d SU
C2 C 0.1674(8) 0.2262(8) 0.4723(6) 0.156(4) Uani 1 1 d DU
C3 C 0.1374(7) 0.1908(8) 0.4728(6) 0.158(4) Uani 1 1 d DU
H3 H 0.1316 0.1744 0.4539 0.189 Uiso 1 1 calc R
C4 C 0.1155(9) 0.1788(7) 0.5000 0.160(4) Uani 1 2 d SDU
C5 C 0.0811(7) 0.1380(7) 0.5000 0.163(4) Uani 1 2 d SDU
C6 C 0.0478(7) 0.1427(7) 0.4729(5) 0.181(6) Uani 1 1 d DU
H6A H 0.0338 0.1726 0.4737 0.271 Uiso 1 1 calc R
H6B H 0.0244 0.1195 0.4748 0.271 Uiso 1 1 calc R
H6C H 0.0637 0.1390 0.4528 0.271 Uiso 1 1 calc R
C7 C 0.1084(7) 0.0939(7) 0.5000 0.165(4) Uani 1 2 d SDU
H7A H 0.0979 0.0777 0.4819 0.198 Uiso 1 1 d R
C8 C 0.1589(8) 0.0837(8) 0.5000 0.167(5) Uani 1 2 d SDU
C9 C 0.1679(10) 0.0310(7) 0.5000 0.183(7) Uani 1 2 d SDU
H9A H 0.2002 0.0340 0.5000 0.275 Uiso 1 2 d SR
H9B H 0.1586 0.0148 0.5185 0.275 Uiso 1 1 d R
C10 C 0.1841(7) 0.1027(8) 0.4700(5) 0.200 Uani 1 1 d DU
H10A H 0.2015 0.1295 0.4759 0.300 Uiso 1 1 calc R
H10C H 0.1618 0.1109 0.4538 0.300 Uiso 1 1 calc R
H10B H 0.2045 0.0797 0.4616 0.300 Uiso 1 1 calc R
C11 C 0.1524(4) 0.3245(4) 0.4311(3) 0.030(3) Uani 1 1 d U
C12 C 0.1492(4) 0.2789(4) 0.4196(3) 0.041(4) Uani 1 1 d U
C13 C 0.1174(5) 0.2649(4) 0.3982(3) 0.049(4) Uani 1 1 d .
H13 H 0.1188 0.2348 0.3907 0.059 Uiso 1 1 calc R
C14 C 0.0833(6) 0.2929(6) 0.3872(3) 0.088(3) Uani 1 1 d DU
C15 C 0.0835(5) 0.3372(5) 0.3983(3) 0.075(3) Uani 1 1 d U
H15 H 0.0612 0.3577 0.3910 0.090 Uiso 1 1 calc R
C16 C 0.1157(5) 0.3522(5) 0.4199(3) 0.067(3) Uani 1 1 d U
C17 C 0.0449(5) 0.2759(6) 0.3647(3) 0.103(3) Uani 1 1 d DU
C18 C -0.0018(5) 0.2862(6) 0.3811(4) 0.111(4) Uani 1 1 d U
H18A H -0.0045 0.3187 0.3848 0.166 Uiso 1 1 calc R
H18B H -0.0035 0.2702 0.4013 0.166 Uiso 1 1 calc R
H18C H -0.0265 0.2762 0.3674 0.166 Uiso 1 1 calc R
C19 C 0.0488(5) 0.2291(5) 0.3577(4) 0.096(4) Uani 1 1 d U
H19A H 0.0208 0.2184 0.3480 0.143 Uiso 1 1 calc R
H19B H 0.0544 0.2123 0.3773 0.143 Uiso 1 1 calc R
H19C H 0.0740 0.2244 0.3431 0.143 Uiso 1 1 calc R
C20 C 0.0420(5) 0.3085(5) 0.3359(3) 0.123(3) Uani 1 1 d DU
H20A H 0.0154 0.2994 0.3233 0.148 Uiso 1 1 calc R
H20B H 0.0357 0.3390 0.3443 0.148 Uiso 1 1 calc R
C21 C 0.0823(6) 0.3129(6) 0.3126(4) 0.142(3) Uani 1 1 d DU
C22 C 0.1066(6) 0.2669(5) 0.3091(5) 0.158(5) Uani 1 1 d DU
H22A H 0.0896 0.2477 0.2945 0.237 Uiso 1 1 calc R
H22B H 0.1085 0.2522 0.3298 0.237 Uiso 1 1 calc R
H22C H 0.1370 0.2718 0.3008 0.237 Uiso 1 1 calc R
C23 C 0.0619(6) 0.3274(7) 0.2798(3) 0.168(5) Uani 1 1 d DU
H23A H 0.0480 0.3572 0.2817 0.252 Uiso 1 1 calc R
H23B H 0.0390 0.3054 0.2733 0.252 Uiso 1 1 calc R
H23C H 0.0860 0.3285 0.2640 0.252 Uiso 1 1 calc R
C24 C 0.1170(6) 0.3478(6) 0.3242(4) 0.153(5) Uani 1 1 d DU
H24A H 0.1092 0.3574 0.3456 0.230 Uiso 1 1 calc R
H24B H 0.1167 0.3739 0.3100 0.230 Uiso 1 1 calc R
H24C H 0.1471 0.3342 0.3242 0.230 Uiso 1 1 calc R
C25 C 0.1123(8) 0.4029(5) 0.5000 0.018(5) Uani 1 2 d SU
C26 C 0.0859(5) 0.3995(4) 0.4723(3) 0.036(4) Uani 1 1 d .
C27 C 0.0414(7) 0.3919(4) 0.4724(3) 0.043(4) Uani 1 1 d .
H27 H 0.0255 0.3911 0.4530 0.052 Uiso 1 1 calc R
C28 C 0.0182(5) 0.3852(5) 0.5000 0.047(6) Uani 1 2 d SD
C29 C -0.0349(8) 0.3780(9) 0.5000 0.185(6) Uani 1 2 d SDU
C30 C -0.0483(7) 0.3492(9) 0.4709(6) 0.187(7) Uani 1 1 d DU
H30A H -0.0474 0.3681 0.4519 0.280 Uiso 1 1 calc R
H30B H -0.0788 0.3373 0.4738 0.280 Uiso 1 1 calc R
H30C H -0.0270 0.3241 0.4685 0.280 Uiso 1 1 calc R
C31 C -0.0556(6) 0.4259(9) 0.5000 0.188(6) Uani 1 2 d SDU
H31A H -0.0417 0.4413 0.4820 0.225 Uiso 1 1 d R
C32 C -0.1048(7) 0.4397(9) 0.5000 0.190(6) Uani 1 2 d SDU
C33 C -0.1365(9) 0.3968(9) 0.5000 0.196(7) Uani 1 2 d SDU
H33A H -0.1562 0.3962 0.4815 0.294 Uiso 1 1 d R
H33B H -0.1160 0.3708 0.5000 0.294 Uiso 1 2 d SR
C34 C -0.1151(7) 0.4677(8) 0.4699(5) 0.198(7) Uani 1 1 d DU
H34A H -0.0871 0.4812 0.4620 0.297 Uiso 1 1 calc R
H34B H -0.1367 0.4916 0.4751 0.297 Uiso 1 1 calc R
H34C H -0.1280 0.4480 0.4537 0.297 Uiso 1 1 calc R
C35 C 0.3271(6) 0.2794(5) 0.5000 0.024(5) Uani 1 2 d SU
C36 C 0.3737(6) 0.2642(5) 0.5000 0.042(5) Uani 1 2 d SU
C37 C 0.3978(5) 0.2573(4) 0.5271(3) 0.063(4) Uani 1 1 d U
H37 H 0.3823 0.2601 0.5466 0.075 Uiso 1 1 calc R
C38 C 0.2273(5) 0.4860(6) 0.5000 0.022(5) Uani 1 2 d SU
C39 C 0.2415(6) 0.5348(7) 0.5000 0.047(5) Uani 1 2 d SU
C40 C 0.2466(5) 0.5567(4) 0.5279(3) 0.059(4) Uani 1 1 d .
H40 H 0.2429 0.5413 0.5474 0.071 Uiso 1 1 calc R
C41 C 0.2731(5) 0.3790(7) 0.4177(3) 0.037(4) Uani 1 1 d .
C42 C 0.3036(4) 0.3933(5) 0.3923(3) 0.032(4) Uani 1 1 d U
C43 C 0.3370(5) 0.3669(5) 0.3808(4) 0.065(4) Uani 1 1 d U
H43 H 0.3399 0.3372 0.3889 0.078 Uiso 1 1 calc R
C44 C 0.3676(5) 0.3808(5) 0.3577(3) 0.063(4) Uani 1 1 d .
H44 H 0.3899 0.3606 0.3499 0.075 Uiso 1 1 calc R
C45 C 0.3651(4) 0.4240(5) 0.3465(3) 0.032(4) Uani 1 1 d U
C46 C 0.3318(5) 0.4520(5) 0.3585(3) 0.056(4) Uani 1 1 d U
H46 H 0.3300 0.4824 0.3517 0.067 Uiso 1 1 calc R
C47 C 0.3011(5) 0.4358(5) 0.3805(3) 0.067(5) Uani 1 1 d .
H47 H 0.2776 0.4551 0.3875 0.080 Uiso 1 1 calc R
C48 C 0.3987(5) 0.4409(6) 0.3235(3) 0.035(4) Uani 1 1 d U
C49 C 0.5194(5) 0.3878(5) 0.2125(3) 0.050(4) Uani 1 1 d U
C50 C 0.5329(6) 0.3668(8) 0.1840(5) 0.148(9) Uani 1 1 d .
H50 H 0.5172 0.3406 0.1773 0.178 Uiso 1 1 calc R
C51 C 0.5689(10) 0.3831(12) 0.1647(6) 0.207(5) Uani 1 1 d DU
C52 C 0.5819(10) 0.3659(8) 0.1309(6) 0.209(5) Uani 1 1 d DU
C53 C 0.5399(9) 0.3719(11) 0.1093(6) 0.211(6) Uani 1 1 d U
H53A H 0.5468 0.3608 0.0881 0.317 Uiso 1 1 calc R
H53B H 0.5320 0.4040 0.1082 0.317 Uiso 1 1 calc R
H53C H 0.5145 0.3549 0.1181 0.317 Uiso 1 1 calc R
C54 C 0.6203(8) 0.3840(10) 0.1164(6) 0.199(6) Uani 1 1 d U
H54A H 0.6473 0.3746 0.1279 0.299 Uiso 1 1 calc R
H54B H 0.6182 0.4170 0.1164 0.299 Uiso 1 1 calc R
H54C H 0.6221 0.3731 0.0946 0.299 Uiso 1 1 calc R
C55 C 0.5877(7) 0.3144(8) 0.1360(5) 0.214(5) Uani 1 1 d DU
H55A H 0.5971 0.3014 0.1155 0.256 Uiso 1 1 calc R
H55B H 0.5574 0.3021 0.1406 0.256 Uiso 1 1 calc R
C56 C 0.6205(7) 0.2948(7) 0.1617(5) 0.220(5) Uani 1 1 d DU
C57 C 0.6646(6) 0.3236(8) 0.1628(5) 0.221(6) Uani 1 1 d DU
H57A H 0.6679 0.3402 0.1430 0.331 Uiso 1 1 calc R
H57B H 0.6906 0.3037 0.1658 0.331 Uiso 1 1 calc R
H57C H 0.6628 0.3450 0.1804 0.331 Uiso 1 1 calc R
C58 C 0.6346(8) 0.2454(7) 0.1514(6) 0.229(6) Uani 1 1 d DU
H58B H 0.6541 0.2469 0.1328 0.343 Uiso 1 1 calc R
H58A H 0.6075 0.2279 0.1464 0.343 Uiso 1 1 calc R
H58C H 0.6509 0.2308 0.1687 0.343 Uiso 1 1 calc R
C59 C 0.5977(8) 0.2920(9) 0.1941(4) 0.227(6) Uani 1 1 d DU
H59A H 0.6182 0.2775 0.2092 0.341 Uiso 1 1 calc R
H59B H 0.5699 0.2743 0.1924 0.341 Uiso 1 1 calc R
H59C H 0.5905 0.3225 0.2015 0.341 Uiso 1 1 calc R
C60 C 0.4215(5) 0.4521(4) 0.2281(4) 0.039(4) Uani 1 1 d .
C61 C 0.4309(4) 0.4106(5) 0.2121(3) 0.040(4) Uani 1 1 d U
C62 C 0.4128(8) 0.3996(7) 0.1836(4) 0.156(10) Uani 1 1 d .
H62 H 0.4192 0.3707 0.1752 0.187 Uiso 1 1 calc R
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'
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
O10 Mg1 O9 84.2(4) . .
O10 Mg1 O3 88.4(4) . .
O9 Mg1 O3 91.2(3) . .
O10 Mg1 O2 173.2(4) . .
O9 Mg1 O2 92.2(4) . .
O3 Mg1 O2 86.0(3) . .
O10 Mg1 O5 93.4(3) . .
O9 Mg1 O5 177.6(3) . .
O3 Mg1 O5 88.6(3) . .
O2 Mg1 O5 90.3(4) . .
O10 Mg1 O1 104.0(4) . .
O9 Mg1 O1 99.0(3) . .
O3 Mg1 O1 164.6(4) . .
O2 Mg1 O1 82.1(3) . .
O5 Mg1 O1 81.7(3) . .
O10 Mg1 Mg2 79.1(3) . .
O9 Mg1 Mg2 134.7(3) . .
O3 Mg1 Mg2 129.7(3) . .
O2 Mg1 Mg2 107.4(3) . .
O5 Mg1 Mg2 44.6(2) . .
O1 Mg1 Mg2 46.7(2) . .
O10 Mg1 Mg1 141.1(2) . 11_556
O9 Mg1 Mg1 77.6(2) . 11_556
O3 Mg1 Mg1 125.6(2) . 11_556
O2 Mg1 Mg1 42.5(3) . 11_556
O5 Mg1 Mg1 104.5(2) . 11_556
O1 Mg1 Mg1 47.05(18) . 11_556
Mg2 Mg1 Mg1 89.78(9) . 11_556
O10 Mg1 S1 103.8(3) . .
O9 Mg1 S1 111.1(2) . .
O3 Mg1 S1 24.3(2) . .
O2 Mg1 S1 72.2(3) . .
O5 Mg1 S1 69.3(2) . .
O1 Mg1 S1 140.6(3) . .
Mg2 Mg1 S1 113.70(14) . .
Mg1 Mg1 S1 114.74(9) 11_556 .
O11 Mg2 O12 84.4(3) . .
O11 Mg2 O6 89.8(4) . .
O12 Mg2 O6 89.8(3) . .
O11 Mg2 O8 174.8(5) . .
O12 Mg2 O8 93.2(3) . .
O6 Mg2 O8 85.7(3) . .
O11 Mg2 O5 92.4(3) . .
O12 Mg2 O5 176.5(3) . .
O6 Mg2 O5 88.9(3) . .
O8 Mg2 O5 89.9(3) . .
O11 Mg2 O1 102.7(4) . .
O12 Mg2 O1 100.4(3) . .
O6 Mg2 O1 164.5(4) . .
O8 Mg2 O1 82.2(3) . .
O5 Mg2 O1 81.6(3) . .
O11 Mg2 Mg2 140.5(3) . 11_556
O12 Mg2 Mg2 78.6(2) . 11_556
O6 Mg2 Mg2 125.2(2) . 11_556
O8 Mg2 Mg2 42.8(2) . 11_556
O5 Mg2 Mg2 104.8(2) . 11_556
O1 Mg2 Mg2 47.26(18) . 11_556
O11 Mg2 Mg1 77.6(3) . .
O12 Mg2 Mg1 135.8(3) . .
O6 Mg2 Mg1 129.6(3) . .
O8 Mg2 Mg1 107.2(3) . .
O5 Mg2 Mg1 44.3(2) . .
O1 Mg2 Mg1 46.9(2) . .
Mg2 Mg2 Mg1 90.22(9) 11_556 .
O11 Mg2 S2 105.0(3) . .
O12 Mg2 S2 110.0(3) . .
O6 Mg2 S2 24.5(2) . .
O8 Mg2 S2 71.6(3) . .
O5 Mg2 S2 69.5(2) . .
O1 Mg2 S2 140.3(3) . .
Mg2 Mg2 S2 114.31(10) 11_556 .
Mg1 Mg2 S2 113.56(14) . .
O17 Mg3 O18 84.2(3) . .
O17 Mg3 O14 90.3(3) . .
O18 Mg3 O14 88.7(3) . .
O17 Mg3 O16 177.4(4) . .
O18 Mg3 O16 93.4(3) . .
O14 Mg3 O16 88.9(4) . .
O17 Mg3 O16 93.5(3) . 2_655
O18 Mg3 O16 174.3(4) . 2_655
O14 Mg3 O16 86.0(3) . 2_655
O16 Mg3 O16 88.8(4) . 2_655
O17 Mg3 O13 99.8(4) . .
O18 Mg3 O13 104.9(4) . .
O14 Mg3 O13 163.7(4) . .
O16 Mg3 O13 81.6(4) . .
O16 Mg3 O13 80.7(3) 2_655 .
O17 Mg3 Mg3 135.8(2) . 4_565
O18 Mg3 Mg3 79.9(3) . 4_565
O14 Mg3 Mg3 130.0(3) . 4_565
O16 Mg3 Mg3 44.1(3) . 4_565
O16 Mg3 Mg3 105.2(2) 2_655 4_565
O13 Mg3 Mg3 46.80(8) . 4_565
O17 Mg3 Mg3 76.9(3) . 2_655
O18 Mg3 Mg3 140.7(2) . 2_655
O14 Mg3 Mg3 125.0(3) . 2_655
O16 Mg3 Mg3 105.6(2) . 2_655
O16 Mg3 Mg3 43.0(3) 2_655 2_655
O13 Mg3 Mg3 46.80(8) . 2_655
Mg3 Mg3 Mg3 90.000(1) 4_565 2_655
O17 Mg3 S3 108.0(2) . .
O18 Mg3 S3 105.7(3) . .
O14 Mg3 S3 23.6(2) . .
O16 Mg3 S3 71.9(3) . .
O16 Mg3 S3 70.0(3) 2_655 .
O13 Mg3 S3 140.2(4) . .
Mg3 Mg3 S3 115.98(12) 4_565 .
Mg3 Mg3 S3 112.81(12) 2_655 .
O4 S1 O3 115.9(5) . .
O4 S1 C12 108.7(6) . .
O3 S1 C12 109.8(5) . .
O4 S1 C2 109.2(9) . .
O3 S1 C2 107.2(9) . .
C12 S1 C2 105.7(7) . .
O4 S1 Mg1 150.5(4) . .
O3 S1 Mg1 34.7(3) . .
C12 S1 Mg1 90.6(5) . .
C2 S1 Mg1 85.7(9) . .
O7 S2 O6 115.9(5) . .
O7 S2 C16 107.0(6) . .
O6 S2 C16 109.7(6) . .
O7 S2 C26 108.4(6) . .
O6 S2 C26 110.1(6) . .
C16 S2 C26 105.2(6) . .
O7 S2 Mg2 150.8(4) . .
O6 S2 Mg2 34.9(3) . .
C16 S2 Mg2 90.7(5) . .
C26 S2 Mg2 88.3(6) . .
O15 S3 O14 116.0(4) . .
O15 S3 C61 107.5(6) . .
O14 S3 C61 108.9(6) . .
O15 S3 C49 108.6(6) . .
O14 S3 C49 109.9(6) . .
C61 S3 C49 105.4(6) . .
O15 S3 Mg3 150.8(4) . .
O14 S3 Mg3 34.8(3) . .
C61 S3 Mg3 87.9(5) . .
C49 S3 Mg3 90.2(5) . .
Mg1 O1 Mg1 85.9(4) . 11_556
Mg1 O1 Mg2 149.6(5) . 11_556
Mg1 O1 Mg2 86.41(18) 11_556 11_556
Mg1 O1 Mg2 86.41(18) . .
Mg1 O1 Mg2 149.6(5) 11_556 .
Mg2 O1 Mg2 85.5(4) 11_556 .
C1 O2 Mg1 132.3(3) . 11_556
C1 O2 Mg1 132.3(3) . .
Mg1 O2 Mg1 94.9(5) 11_556 .
S1 O3 Mg1 120.9(4) . .
C11 O5 Mg2 130.4(7) . .
C11 O5 Mg1 130.8(7) . .
Mg2 O5 Mg1 91.1(3) . .
S2 O6 Mg2 120.6(5) . .
C25 O8 Mg2 132.6(2) . 11_556
C25 O8 Mg2 132.6(2) . .
Mg2 O8 Mg2 94.5(5) 11_556 .
C35 O9 Mg1 131.3(10) . .
C41 O10 Mg1 127.9(9) . .
C41 O11 Mg2 130.5(9) . .
C38 O12 Mg2 128.1(9) . .
Mg3 O13 Mg3 150.9(7) 3_665 .
Mg3 O13 Mg3 86.39(17) 3_665 4_565
Mg3 O13 Mg3 86.39(17) . 4_565
Mg3 O13 Mg3 86.39(17) 3_665 2_655
Mg3 O13 Mg3 86.39(17) . 2_655
Mg3 O13 Mg3 150.9(7) 4_565 2_655
S3 O14 Mg3 121.5(4) . .
C60 O16 Mg3 131.8(8) . .
C60 O16 Mg3 134.1(8) . 4_565
Mg3 O16 Mg3 92.8(5) . 4_565
C48 O17 Mg3 132.9(9) 2_655 .
C48 O18 Mg3 125.9(8) . .
O2 C1 C2 122.2(14) . .
O2 C1 C2 122.2(14) . 11_556
C2 C1 C2 116(3) . 11_556
C1 C2 C3 121(2) . .
C1 C2 S1 126.6(19) . .
C3 C2 S1 111.2(19) . .
C4 C3 C2 121(2) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C3 C4 C3 115(3) 11_556 .
C3 C4 C5 120.1(14) 11_556 .
C3 C4 C5 120.1(14) . .
C6 C5 C6 98(2) 11_556 .
C6 C5 C4 110.4(12) 11_556 .
C6 C5 C4 110.4(12) . .
C6 C5 C7 114.8(12) 11_556 .
C6 C5 C7 114.8(12) . .
C4 C5 C7 108.1(13) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8 C7 C5 133.2(15) . .
C8 C7 H7A 102.7 . .
C5 C7 H7A 104.8 . .
C9 C8 C10 105.9(11) . 11_556
C9 C8 C10 105.9(11) . .
C10 C8 C10 107(2) 11_556 .
C9 C8 C7 111.2(16) . .
C10 C8 C7 113.0(10) 11_556 .
C10 C8 C7 113.0(10) . .
C8 C9 H9A 94.3 . .
C8 C9 H9B 116.4 . .
H9A C9 H9B 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
H10C C10 H10B 109.5 . .
O5 C11 C12 123.9(11) . .
O5 C11 C16 123.9(11) . .
C12 C11 C16 111.7(11) . .
C13 C12 C11 123.7(11) . .
C13 C12 S1 116.4(10) . .
C11 C12 S1 119.9(10) . .
C12 C13 C14 122.7(12) . .
C12 C13 H13 118.6 . .
C14 C13 H13 118.6 . .
C15 C14 C13 116.5(12) . .
C15 C14 C17 120.8(14) . .
C13 C14 C17 122.7(13) . .
C16 C15 C14 121.6(14) . .
C16 C15 H15 119.2 . .
C14 C15 H15 119.2 . .
C15 C16 C11 123.5(13) . .
C15 C16 S2 116.5(11) . .
C11 C16 S2 120.0(10) . .
C19 C17 C14 112.4(13) . .
C19 C17 C18 110.7(13) . .
C14 C17 C18 107.8(13) . .
C19 C17 C20 116.4(13) . .
C14 C17 C20 108.4(11) . .
C18 C17 C20 100.2(13) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 C20 C17 120.5(12) . .
C21 C20 H20A 107.2 . .
C17 C20 H20A 107.2 . .
C21 C20 H20B 107.2 . .
C17 C20 H20B 107.2 . .
H20A C20 H20B 106.8 . .
C24 C21 C23 110.7(12) . .
C24 C21 C20 111.6(12) . .
C23 C21 C20 106.7(12) . .
C24 C21 C22 108.2(12) . .
C23 C21 C22 109.4(12) . .
C20 C21 C22 110.1(12) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O8 C25 C26 123.8(9) . 11_556
O8 C25 C26 123.8(9) . .
C26 C25 C26 112.3(17) 11_556 .
C27 C26 C25 123.6(14) . .
C27 C26 S2 113.8(11) . .
C25 C26 S2 122.6(10) . .
C28 C27 C26 121.5(13) . .
C28 C27 H27 119.2 . .
C26 C27 H27 119.2 . .
C27 C28 C27 117.0(17) 11_556 .
C27 C28 C29 121.1(9) 11_556 .
C27 C28 C29 121.1(9) . .
C31 C29 C30 113.7(14) . .
C31 C29 C30 113.7(14) . 11_556
C30 C29 C30 105(3) . 11_556
C31 C29 C28 105.7(16) . .
C30 C29 C28 109.1(12) . .
C30 C29 C28 109.1(12) 11_556 .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C31 C29 129.1(17) . .
C32 C31 H31A 106.3 . .
C29 C31 H31A 105.1 . .
C31 C32 C34 109.5(12) . 11_556
C31 C32 C34 109.5(12) . .
C34 C32 C34 110(2) 11_556 .
C31 C32 C33 110.8(15) . .
C34 C32 C33 108.2(12) 11_556 .
C34 C32 C33 108.2(12) . .
C32 C33 H33A 111.6 . .
C32 C33 H33B 105.2 . .
H33A C33 H33B 110.9 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O9 C35 O9 122.1(17) 11_556 .
O9 C35 C36 118.9(9) 11_556 .
O9 C35 C36 118.9(9) . .
C37 C36 C37 114.3(18) . 11_556
C37 C36 C35 122.8(9) . .
C37 C36 C35 122.8(9) 11_556 .
C40 C37 C36 124.3(14) 2_655 .
C40 C37 H37 117.8 2_655 .
C36 C37 H37 117.8 . .
O12 C38 O12 125.9(16) . 11_556
O12 C38 C39 116.9(8) . .
O12 C38 C39 116.9(8) 11_556 .
C40 C39 C40 121.3(19) . 11_556
C40 C39 C38 119.3(9) . .
C40 C39 C38 119.3(9) 11_556 .
C37 C40 C39 117.8(15) 4_565 .
C37 C40 H40 121.1 4_565 .
C39 C40 H40 121.1 . .
O10 C41 O11 124.7(13) . .
O10 C41 C42 117.3(16) . .
O11 C41 C42 117.9(16) . .
C43 C42 C47 116.3(15) . .
C43 C42 C41 123.2(15) . .
C47 C42 C41 120.3(14) . .
C42 C43 C44 123.8(15) . .
C42 C43 H43 118.1 . .
C44 C43 H43 118.1 . .
C43 C44 C45 119.0(13) . .
C43 C44 H44 120.5 . .
C45 C44 H44 120.5 . .
C46 C45 C44 118.1(12) . .
C46 C45 C48 121.2(13) . .
C44 C45 C48 120.6(12) . .
C45 C46 C47 120.4(13) . .
C45 C46 H46 119.8 . .
C47 C46 H46 119.8 . .
C42 C47 C46 122.2(14) . .
C42 C47 H47 118.9 . .
C46 C47 H47 118.9 . .
O18 C48 O17 123.9(13) . 4_565
O18 C48 C45 118.4(13) . .
O17 C48 C45 117.6(14) 4_565 .
C50 C49 C60 121.4(14) . 2_655
C50 C49 S3 114.4(12) . .
C60 C49 S3 124.1(11) 2_655 .
C51 C50 C49 123.5(19) . .
C51 C50 H50 118.3 . .
C49 C50 H50 118.3 . .
C50 C51 C62 110.7(19) . 2_655
C50 C51 C52 127(3) . .
C62 C51 C52 121(2) 2_655 .
C54 C52 C53 110(2) . .
C54 C52 C55 110(2) . .
C53 C52 C55 107(2) . .
C54 C52 C51 118(3) . .
C53 C52 C51 108(2) . .
C55 C52 C51 103(2) . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C52 C54 H54A 109.5 . .
C52 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C52 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C52 C55 C56 122.0(16) . .
C52 C55 H55A 106.8 . .
C56 C55 H55A 106.8 . .
C52 C55 H55B 106.8 . .
C56 C55 H55B 106.8 . .
H55A C55 H55B 106.7 . .
C59 C56 C57 111.6(14) . .
C59 C56 C55 111.6(14) . .
C57 C56 C55 109.7(13) . .
C59 C56 C58 108.2(14) . .
C57 C56 C58 107.1(13) . .
C55 C56 C58 108.4(14) . .
C56 C57 H57A 109.5 . .
C56 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C56 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C56 C58 H58B 109.5 . .
C56 C58 H58A 109.5 . .
H58B C58 H58A 109.5 . .
C56 C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
C56 C59 H59A 109.5 . .
C56 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C56 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
O16 C60 C61 124.3(13) . .
O16 C60 C49 121.2(12) . 4_565
C61 C60 C49 114.4(14) . 4_565
C62 C61 C60 123.3(14) . .
C62 C61 S3 113.3(12) . .
C60 C61 S3 123.3(11) . .
C61 C62 C51 123.5(17) . 4_565
C61 C62 H62 118.2 . .
C51 C62 H62 118.2 4_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O10 2.002(11) .
Mg1 O9 2.047(8) .
Mg1 O3 2.040(8) .
Mg1 O2 2.062(9) .
Mg1 O5 2.127(8) .
Mg1 O1 2.230(8) .
Mg1 Mg2 3.048(5) .
Mg1 Mg1 3.039(7) 11_556
Mg1 S1 3.069(6) .
Mg2 O11 1.985(10) .
Mg2 O12 2.016(8) .
Mg2 O6 2.036(8) .
Mg2 O8 2.054(9) .
Mg2 O5 2.141(8) .
Mg2 O1 2.222(7) .
Mg2 Mg2 3.016(7) 11_556
Mg2 S2 3.063(6) .
Mg3 O17 1.989(9) .
Mg3 O18 2.042(8) .
Mg3 O14 2.053(8) .
Mg3 O16 2.069(9) .
Mg3 O16 2.111(10) 2_655
Mg3 O13 2.211(5) .
Mg3 Mg3 3.027(5) 4_565
Mg3 Mg3 3.027(5) 2_655
Mg3 S3 3.063(6) .
S1 O4 1.417(8) .
S1 O3 1.473(8) .
S1 C12 1.740(13) .
S1 C2 1.75(2) .
S2 O7 1.437(9) .
S2 O6 1.476(8) .
S2 C16 1.746(14) .
S2 C26 1.742(13) .
S3 O15 1.444(8) .
S3 O14 1.440(8) .
S3 C61 1.736(13) .
S3 C49 1.669(15) .
O1 Mg1 2.230(8) 11_556
O1 Mg2 2.222(7) 11_556
O2 C1 1.27(2) .
O2 Mg1 2.062(9) 11_556
O5 C11 1.277(13) .
O8 C25 1.29(2) .
O8 Mg2 2.054(9) 11_556
O9 C35 1.232(9) .
O10 C41 1.259(16) .
O11 C41 1.272(17) .
O12 C38 1.246(9) .
O13 Mg3 2.211(5) 3_665
O13 Mg3 2.211(5) 4_565
O13 Mg3 2.211(5) 2_655
O16 C60 1.251(14) .
O16 Mg3 2.111(10) 4_565
O17 C48 1.253(14) 2_655
O18 C48 1.270(14) .
C1 C2 1.39(2) .
C1 C2 1.39(2) 11_556
C2 C3 1.38(3) .
C3 C4 1.37(2) .
C3 H3 0.9500 .
C4 C3 1.37(2) 11_556
C4 C5 1.584(18) .
C5 C6 1.521(14) 11_556
C5 C6 1.521(14) .
C5 C7 1.536(15) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.530(16) .
C7 H7A 0.9569 .
C8 C9 1.584(17) .
C8 C10 1.580(15) 11_556
C8 C10 1.580(15) .
C9 H9A 0.9596 .
C9 H9B 0.9600 .
C10 H10A 0.9800 .
C10 H10C 0.9800 .
C10 H10B 0.9800 .
C11 C12 1.441(15) .
C11 C16 1.443(17) .
C12 C13 1.369(15) .
C13 C14 1.389(18) .
C13 H13 0.9500 .
C14 C15 1.394(19) .
C14 C17 1.569(15) .
C15 C16 1.394(17) .
C15 H15 0.9500 .
C17 C19 1.42(2) .
C17 C18 1.58(2) .
C17 C20 1.560(14) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.554(15) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C24 1.537(15) .
C21 C23 1.579(15) .
C21 C22 1.548(15) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.415(15) 11_556
C25 C26 1.415(15) .
C26 C27 1.337(17) .
C27 C28 1.370(15) .
C27 H27 0.9500 .
C28 C27 1.370(15) 11_556
C28 C29 1.587(19) .
C29 C31 1.548(18) .
C29 C30 1.55(2) .
C29 C30 1.55(2) 11_556
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.512(16) .
C31 H31A 0.9811 .
C32 C34 1.552(14) 11_556
C32 C34 1.552(14) .
C32 C33 1.581(18) .
C33 H33A 0.9799 .
C33 H33B 0.9796 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 O9 1.232(9) 11_556
C35 C36 1.45(2) .
C36 C37 1.367(15) .
C36 C37 1.367(15) 11_556
C37 C40 1.386(16) 2_655
C37 H37 0.9500 .
C38 O12 1.246(9) 11_556
C38 C39 1.51(2) .
C39 C40 1.359(14) .
C39 C40 1.359(14) 11_556
C40 C37 1.386(16) 4_565
C40 H40 0.9500 .
C41 C42 1.469(18) .
C42 C43 1.353(16) .
C42 C47 1.357(16) .
C43 C44 1.398(17) .
C43 H43 0.9500 .
C44 C45 1.367(16) .
C44 H44 0.9500 .
C45 C46 1.388(16) .
C45 C48 1.479(17) .
C46 C47 1.387(16) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C48 O17 1.253(14) 4_565
C49 C50 1.417(19) .
C49 C60 1.466(18) 2_655
C50 C51 1.43(3) .
C50 H50 0.9500 .
C51 C62 1.51(3) 2_655
C51 C52 1.569(18) .
C52 C54 1.40(3) .
C52 C53 1.55(3) .
C52 C55 1.550(18) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 C56 1.570(16) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C59 1.534(16) .
C56 C57 1.561(17) .
C56 C58 1.583(17) .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58B 0.9800 .
C58 H58A 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 C61 1.431(17) .
C60 C49 1.466(18) 4_565
C61 C62 1.362(19) .
C62 C51 1.51(3) 4_565
C62 H62 0.9500 .
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
1 0.001 -0.010 -0.002 17798.0 2236.1
2 0.000 0.000 0.500 370.6 102.2
3 0.268 -0.043 0.500 90.0 22.9
4 0.732 0.043 0.500 90.8 22.3
5 0.457 0.232 0.000 90.0 21.9
6 0.043 0.268 0.500 90.6 23.1
7 0.768 0.457 0.000 90.0 22.9
8 0.500 0.500 0.000 370.6 102.2
9 0.232 0.543 0.000 90.8 22.3
10 0.957 0.732 0.500 90.0 21.9
11 0.543 0.768 0.000 90.6 23.1
