#------------------------------------------------------------------------------
#$Date: 2017-05-06 00:33:33 +0300 (Sat, 06 May 2017) $
#$Revision: 196279 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/98/7119810.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_7119810
loop_
_publ_author_name
'Zhang, Chen'
'Patil, Rahul S.'
'Li, Tao'
'Barnes, Charles L.'
'Atwood, Jerry L.'
_publ_section_title
;
 Self-assembly of magnesium-seamed hexameric pyrogallol[4]arene
 nanocapsules.
;
_journal_issue                   31
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4312
_journal_page_last               4314
_journal_paper_doi               10.1039/c7cc01208j
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         6(C40H36O12)4(C3H6NO)44O24Mg
_chemical_formula_sum            'C252 H240 Mg24 N4 O120'
_chemical_formula_weight         5827.91
_chemical_name_common            'PgC3, DMF, Mg'
_chemical_name_systematic
'C-propylpyrogallol[4]arene, dimethylforamide, magnesium'
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-04 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.889(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   28.2464(14)
_cell_length_b                   35.3404(15)
_cell_length_c                   21.6242(10)
_cell_measurement_reflns_used    9060
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      58.90
_cell_measurement_theta_min      3.19
_cell_volume                     18899.9(16)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            131645
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        59.196
_diffrn_reflns_theta_max         59.196
_diffrn_reflns_theta_min         2.180
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.024
_exptl_crystal_description       block
_exptl_crystal_F_000             6056
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.592
_refine_diff_density_min         -1.330
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         13823
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      2.159
_refine_ls_R_factor_all          0.1615
_refine_ls_R_factor_gt           0.1374
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4177
_refine_ls_wR_factor_ref         0.4657
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10527
_reflns_number_total             13823
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc01208j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7119810--7119811.cif.'
_cod_original_cell_volume        18899.9(15)
_cod_database_code               7119810
_shelx_shelxl_version_number     2014/7
_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   0.680
_shelx_estimated_absorpt_t_max   0.780
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'
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
Mg5 Mg 0.27014(12) 0.5000 0.11522(14) 0.0531(7) Uani 1 2 d S T P
Mg2 Mg 0.58657(8) 0.70188(5) 0.50138(9) 0.0532(5) Uani 1 1 d . . .
Mg4 Mg 0.21278(9) 0.55395(5) 0.21443(10) 0.0576(6) Uani 1 1 d . . .
Mg6 Mg 0.44476(12) 0.5000 0.12916(16) 0.0614(8) Uani 1 2 d S T P
Mg7 Mg 0.57546(10) 0.55304(5) 0.23010(15) 0.0855(9) Uani 1 1 d . . .
Mg1 Mg 0.64370(12) 0.64874(9) 0.40277(12) 0.1016(11) Uani 1 1 d . . .
Mg3 Mg 0.28426(12) 0.64652(9) 0.39735(11) 0.1000(10) Uani 1 1 d . . .
O6 O 0.26244(15) 0.65755(9) 0.29413(18) 0.0501(9) Uani 1 1 d . . .
O4 O 0.42735(15) 0.72286(10) 0.42057(18) 0.0514(9) Uani 1 1 d . . .
O7 O 0.22595(16) 0.60929(9) 0.19915(19) 0.0506(9) Uani 1 1 d . . .
O13 O 0.78318(16) 0.61623(10) 0.62651(19) 0.0543(10) Uani 1 1 d . . .
O1 O 0.58842(16) 0.65809(10) 0.29876(18) 0.0541(10) Uani 1 1 d . . .
O8 O 0.24829(17) 0.54481(9) 0.1548(2) 0.0562(10) Uani 1 1 d . . .
O9 O 0.29910(17) 0.54242(9) 0.07732(19) 0.0539(10) Uani 1 1 d . . .
O19 O 0.81850(16) 0.56655(9) 0.7202(2) 0.0519(9) Uani 1 1 d . . .
O10 O 0.38913(16) 0.54259(10) 0.0849(2) 0.0554(10) Uani 1 1 d . . .
O3 O 0.51473(16) 0.72264(10) 0.42186(18) 0.0545(10) Uani 1 1 d . . .
O5 O 0.34583(16) 0.68098(11) 0.41538(18) 0.0571(10) Uani 1 1 d . . .
O12 O 0.55265(17) 0.60824(10) 0.2078(2) 0.0604(11) Uani 1 1 d . . .
O15 O 0.69031(17) 0.61617(10) 0.37809(19) 0.0579(10) Uani 1 1 d . . .
O2 O 0.59282(16) 0.68082(11) 0.41898(19) 0.0604(11) Uani 1 1 d . . .
O16 O 0.65582(18) 0.56644(10) 0.2875(2) 0.0633(11) Uani 1 1 d . . .
O18 O 0.7992(3) 0.5000 0.7620(3) 0.0652(16) Uani 1 2 d S T P
O2O O 0.62489(18) 0.75224(12) 0.4991(2) 0.0685(12) Uani 1 1 d . . .
O14 O 0.70014(19) 0.63718(13) 0.5026(2) 0.0713(13) Uani 1 1 d . . .
O11 O 0.49643(18) 0.54429(10) 0.1682(3) 0.0731(13) Uani 1 1 d . . .
O5O O 0.1962(3) 0.5000 0.0202(3) 0.0773(18) Uani 1 2 d S T P
O17 O 0.6040(2) 0.5000 0.2505(4) 0.0745(19) Uani 1 2 d S T P
O4O O 0.1348(2) 0.55658(14) 0.1256(3) 0.0877(15) Uani 1 1 d . . .
C20 C 0.2972(2) 0.61086(13) 0.0686(2) 0.0455(13) Uani 1 1 d . . .
C15 C 0.2834(2) 0.64509(12) 0.0897(2) 0.0417(12) Uani 1 1 d . . .
H15 H 0.2912 0.6683 0.0744 0.050 Uiso 1 1 calc R U .
C12 C 0.2991(2) 0.68201(13) 0.2902(3) 0.0451(13) Uani 1 1 d . . .
C17 C 0.2481(2) 0.61195(13) 0.1555(3) 0.0447(13) Uani 1 1 d . . .
C53 C 0.8217(3) 0.5000 0.7211(4) 0.0467(17) Uani 1 2 d S T P
C3 C 0.5482(2) 0.68179(13) 0.2933(3) 0.0460(13) Uani 1 1 d . . .
C1 C 0.4671(2) 0.71818(12) 0.2314(3) 0.0456(13) Uani 1 1 d . . .
H1 H 0.4382 0.7269 0.1880 0.055 Uiso 1 1 calc R U .
C22 C 0.4163(2) 0.64435(14) 0.0908(2) 0.0459(13) Uani 1 1 d . . .
H22 H 0.3977 0.6676 0.0729 0.055 Uiso 1 1 calc R U .
C6 C 0.4683(2) 0.72901(12) 0.2938(3) 0.0448(12) Uani 1 1 d . . .
O6O O 0.4564(4) 0.5000 0.0396(5) 0.104(3) Uani 1 2 d S T P
C9 C 0.3796(2) 0.72989(12) 0.2922(3) 0.0457(13) Uani 1 1 d . . .
C54 C 0.8342(2) 0.53445(13) 0.6993(3) 0.0464(13) Uani 1 1 d . . .
C23 C 0.3868(2) 0.61067(14) 0.0708(3) 0.0461(13) Uani 1 1 d . . .
C42 C 0.8262(2) 0.58445(14) 0.5660(3) 0.0509(14) Uani 1 1 d . . .
C8 C 0.3347(2) 0.71905(12) 0.2302(3) 0.0434(12) Uani 1 1 d . . .
H8 H 0.3317 0.7281 0.1870 0.052 Uiso 1 1 calc R U .
C52 C 0.8728(3) 0.5000 0.6398(4) 0.0465(17) Uani 1 2 d S T P
H52 H 0.8898 0.5000 0.6112 0.056 Uiso 1 2 calc R U P
C4 C 0.5504(2) 0.69234(15) 0.3576(3) 0.0507(14) Uani 1 1 d . . .
C14 C 0.2461(2) 0.68390(12) 0.1567(2) 0.0436(12) Uani 1 1 d . . .
H14 H 0.2152 0.6790 0.1659 0.052 Uiso 1 1 calc R U .
C7 C 0.4247(2) 0.75391(13) 0.2952(3) 0.0444(12) Uani 1 1 d . . .
H7 H 0.4418 0.7668 0.3422 0.053 Uiso 1 1 calc R U .
C43 C 0.7842(2) 0.60490(14) 0.5660(3) 0.0478(13) Uani 1 1 d . . .
C21 C 0.3251(2) 0.61035(13) 0.0239(3) 0.0448(13) Uani 1 1 d . . .
H21 H 0.3158 0.5856 -0.0015 0.054 Uiso 1 1 calc R U .
C19 C 0.2861(2) 0.57726(12) 0.0926(3) 0.0429(12) Uani 1 1 d . . .
C16 C 0.2589(2) 0.64614(12) 0.1319(2) 0.0423(12) Uani 1 1 d . . .
C13 C 0.2939(2) 0.69591(12) 0.2265(3) 0.0428(12) Uani 1 1 d . . .
C26 C 0.4984(2) 0.61123(14) 0.1621(3) 0.0495(13) Uani 1 1 d . . .
C11 C 0.3434(2) 0.69228(14) 0.3550(3) 0.0480(13) Uani 1 1 d . . .
C18 C 0.2612(2) 0.57763(13) 0.1349(3) 0.0486(13) Uani 1 1 d . . .
C10 C 0.3845(2) 0.71548(13) 0.3556(3) 0.0445(12) Uani 1 1 d . . .
C44 C 0.7394(2) 0.61654(15) 0.5016(3) 0.0544(14) Uani 1 1 d . . .
C41 C 0.8214(2) 0.57498(15) 0.5010(3) 0.0507(13) Uani 1 1 d . . .
H41 H 0.8498 0.5608 0.5007 0.061 Uiso 1 1 calc R U .
C48 C 0.7690(4) 0.5000 0.3616(4) 0.054(2) Uani 1 2 d S T P
H48 H 0.8074 0.5000 0.3877 0.065 Uiso 1 2 calc R U P
C27 C 0.4718(2) 0.64522(14) 0.1358(3) 0.0457(12) Uani 1 1 d . . .
C24 C 0.4137(2) 0.57664(14) 0.0979(3) 0.0479(13) Uani 1 1 d . . .
C55 C 0.8607(2) 0.53471(14) 0.6602(3) 0.0484(13) Uani 1 1 d . . .
C2 C 0.5066(2) 0.69496(13) 0.2295(3) 0.0452(13) Uani 1 1 d . . .
C5 C 0.5101(2) 0.71511(14) 0.3576(3) 0.0457(12) Uani 1 1 d . . .
C49 C 0.7418(2) 0.53477(15) 0.3430(3) 0.0508(13) Uani 1 1 d . . .
C46 C 0.7777(2) 0.58474(14) 0.4361(3) 0.0500(13) Uani 1 1 d . . .
C28 C 0.5038(2) 0.68245(13) 0.1602(3) 0.0479(13) Uani 1 1 d . . .
H28 H 0.5417 0.6765 0.1712 0.057 Uiso 1 1 calc R U .
C45 C 0.7365(2) 0.60604(14) 0.4380(3) 0.0501(13) Uani 1 1 d . . .
C32 C 0.2279(2) 0.71502(14) 0.1004(3) 0.0540(14) Uani 1 1 d . . .
H32A H 0.2234 0.7389 0.1211 0.065 Uiso 1 1 calc R U .
H32B H 0.2568 0.7191 0.0877 0.065 Uiso 1 1 calc R U .
C50 C 0.6863(3) 0.53441(15) 0.3070(3) 0.0546(14) Uani 1 1 d . . .
C25 C 0.4700(2) 0.57716(14) 0.1428(3) 0.0545(14) Uani 1 1 d . . .
C56 C 0.8735(2) 0.57232(14) 0.6356(3) 0.0503(13) Uani 1 1 d . . .
H56 H 0.8773 0.5919 0.6712 0.060 Uiso 1 1 calc R U .
C29 C 0.4054(2) 0.78559(13) 0.2390(3) 0.0545(15) Uani 1 1 d . . .
H29A H 0.3900 0.7738 0.1917 0.065 Uiso 1 1 calc R U .
H29B H 0.3760 0.7999 0.2410 0.065 Uiso 1 1 calc R U .
C51 C 0.6581(4) 0.5000 0.2864(5) 0.061(2) Uani 1 2 d S T P
O2I O 0.5494(3) 0.64698(15) 0.5011(4) 0.1042(18) Uani 1 1 d . . .
O5I O 0.3438(4) 0.5000 0.2175(4) 0.113(3) Uani 1 2 d S T P
O4I O 0.2946(3) 0.5492(2) 0.3046(3) 0.117(2) Uani 1 1 d . . .
C47 C 0.7722(3) 0.57252(16) 0.3658(3) 0.0560(14) Uani 1 1 d . . .
H47 H 0.7481 0.5917 0.3305 0.067 Uiso 1 1 calc R U .
C35 C 0.3049(3) 0.64139(16) -0.0336(3) 0.0616(16) Uani 1 1 d . . .
H35A H 0.3112 0.6665 -0.0107 0.074 Uiso 1 1 calc R U .
H35B H 0.3262 0.6401 -0.0588 0.074 Uiso 1 1 calc R U .
C38 C 0.4837(3) 0.71399(15) 0.1041(3) 0.0577(15) Uani 1 1 d . . .
H38A H 0.4820 0.7037 0.0605 0.069 Uiso 1 1 calc R U .
H38B H 0.4464 0.7208 0.0928 0.069 Uiso 1 1 calc R U .
C33 C 0.1755(3) 0.70656(16) 0.0335(3) 0.0680(18) Uani 1 1 d . . .
H33A H 0.1458 0.7043 0.0452 0.082 Uiso 1 1 calc R U .
H33B H 0.1789 0.6820 0.0140 0.082 Uiso 1 1 calc R U .
C60 C 0.9275(3) 0.57149(17) 0.6344(3) 0.0632(16) Uani 1 1 d . . .
H60A H 0.9256 0.5517 0.6008 0.076 Uiso 1 1 calc R U .
H60B H 0.9327 0.5961 0.6167 0.076 Uiso 1 1 calc R U .
O3I O 0.3333(3) 0.5993(2) 0.4052(4) 0.140(3) Uani 1 1 d . . .
C39 C 0.5169(3) 0.74937(18) 0.1239(4) 0.077(2) Uani 1 1 d . . .
H39A H 0.5196 0.7596 0.1682 0.093 Uiso 1 1 calc R U .
H39B H 0.5540 0.7431 0.1332 0.093 Uiso 1 1 calc R U .
C57 C 0.8254(3) 0.5733(2) 0.3629(4) 0.079(2) Uani 1 1 d . . .
H57A H 0.8516 0.5563 0.4000 0.094 Uiso 1 1 calc R U .
H57B H 0.8186 0.5632 0.3167 0.094 Uiso 1 1 calc R U .
O1O O 0.6902(3) 0.70041(17) 0.3976(4) 0.131(2) Uani 1 1 d . . .
O6I O 0.4410(4) 0.5000 0.2256(5) 0.118(3) Uani 1 2 d S T P
C30 C 0.4477(3) 0.81243(17) 0.2468(4) 0.0745(19) Uani 1 1 d . . .
H30A H 0.4767 0.7983 0.2434 0.089 Uiso 1 1 calc R U .
H30B H 0.4638 0.8238 0.2945 0.089 Uiso 1 1 calc R U .
N2S N 0.6244(3) 0.8033(2) 0.4349(4) 0.106(2) Uani 1 1 d . . .
C61 C 0.9760(3) 0.5638(2) 0.7055(4) 0.083(2) Uani 1 1 d . . .
H61A H 0.9792 0.5841 0.7388 0.099 Uiso 1 1 calc R U .
H61B H 0.9706 0.5395 0.7242 0.099 Uiso 1 1 calc R U .
C36 C 0.2451(3) 0.6375(2) -0.0869(4) 0.080(2) Uani 1 1 d . . .
H36A H 0.2383 0.6123 -0.1095 0.096 Uiso 1 1 calc R U .
H36B H 0.2234 0.6397 -0.0623 0.096 Uiso 1 1 calc R U .
O7O O 0.5837(4) 0.5514(2) 0.1334(4) 0.154(3) Uani 1 1 d . . .
O7I O 0.5616(5) 0.5509(2) 0.3197(5) 0.161(3) Uani 1 1 d . . .
O1I O 0.5992(5) 0.6002(2) 0.4127(6) 0.165(3) Uani 1 1 d . . .
C34 C 0.1614(4) 0.7372(2) -0.0222(4) 0.097(3) Uani 1 1 d . . .
H34A H 0.1274 0.7307 -0.0644 0.145 Uiso 1 1 calc R U .
H34B H 0.1572 0.7615 -0.0034 0.145 Uiso 1 1 calc R U .
H34C H 0.1903 0.7392 -0.0347 0.145 Uiso 1 1 calc R U .
O3O O 0.2341(4) 0.6984(2) 0.3906(5) 0.148(3) Uani 1 1 d . . .
C4S C 0.6155(4) 0.7687(2) 0.4427(5) 0.112(3) Uani 1 1 d . . .
C31 C 0.4281(4) 0.8438(2) 0.1927(5) 0.107(3) Uani 1 1 d . . .
H31A H 0.4584 0.8605 0.2013 0.161 Uiso 1 1 calc R U .
H31B H 0.4130 0.8329 0.1452 0.161 Uiso 1 1 calc R U .
H31C H 0.4001 0.8585 0.1964 0.161 Uiso 1 1 calc R U .
C62 C 1.0278(4) 0.5618(3) 0.7014(6) 0.109(3) Uani 1 1 d . . .
H62A H 1.0582 0.5568 0.7486 0.163 Uiso 1 1 calc R U .
H62B H 1.0252 0.5414 0.6692 0.163 Uiso 1 1 calc R U .
H62C H 1.0337 0.5859 0.6839 0.163 Uiso 1 1 calc R U .
C6S C 0.6129(5) 0.8190(3) 0.3651(7) 0.146(5) Uani 1 1 d . . .
H6S1 H 0.6224 0.8459 0.3703 0.218 Uiso 1 1 calc R U .
H6S2 H 0.6342 0.8054 0.3476 0.218 Uiso 1 1 calc R U .
H6S3 H 0.5743 0.8161 0.3315 0.218 Uiso 1 1 calc R U .
C37 C 0.2287(5) 0.6667(4) -0.1408(7) 0.157(5) Uani 1 1 d . . .
H37A H 0.1902 0.6639 -0.1746 0.236 Uiso 1 1 calc R U .
H37B H 0.2350 0.6917 -0.1185 0.236 Uiso 1 1 calc R U .
H37C H 0.2499 0.6643 -0.1655 0.236 Uiso 1 1 calc R U .
C58 C 0.8493(11) 0.6101(7) 0.3724(13) 0.250 Uiso 1 1 d D U .
H58A H 0.8834 0.6130 0.4174 0.300 Uiso 1 1 calc R U .
H58B H 0.8241 0.6311 0.3660 0.300 Uiso 1 1 calc R U .
C5S C 0.6411(10) 0.8277(7) 0.4942(13) 0.250 Uiso 1 1 d . U .
H5S1 H 0.6465 0.8533 0.4814 0.375 Uiso 1 1 calc R U .
H5S2 H 0.6132 0.8282 0.5087 0.375 Uiso 1 1 calc R U .
H5S3 H 0.6750 0.8183 0.5333 0.375 Uiso 1 1 calc R U .
C40 C 0.4944(7) 0.7788(4) 0.0689(7) 0.177(6) Uani 1 1 d . . .
H40A H 0.5178 0.8012 0.0848 0.266 Uiso 1 1 calc R U .
H40B H 0.4924 0.7692 0.0253 0.266 Uiso 1 1 calc R U .
H40C H 0.4581 0.7857 0.0602 0.266 Uiso 1 1 calc R U .
C59 C 0.8583(10) 0.6036(7) 0.3055(13) 0.250 Uiso 1 1 d D U .
H59A H 0.8755 0.6260 0.2983 0.375 Uiso 1 1 calc R U .
H59B H 0.8816 0.5815 0.3138 0.375 Uiso 1 1 calc R U .
H59C H 0.8233 0.5993 0.2633 0.375 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 0.0181 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'
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'
Mg Mg 0.1719 0.1771 '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
O8 Mg5 O8 102.3(2) . 6_565
O8 Mg5 O9 81.97(15) . .
O8 Mg5 O9 174.3(2) 6_565 .
O8 Mg5 O9 174.3(2) . 6_565
O8 Mg5 O9 81.97(15) 6_565 6_565
O9 Mg5 O9 93.5(2) . 6_565
O8 Mg5 O5O 92.94(19) . .
O8 Mg5 O5O 92.94(19) 6_565 .
O9 Mg5 O5O 90.51(19) . .
O9 Mg5 O5O 90.51(19) 6_565 .
O8 Mg5 O5I 84.7(2) . .
O8 Mg5 O5I 84.7(2) 6_565 .
O9 Mg5 O5I 92.0(2) . .
O9 Mg5 O5I 92.0(2) 6_565 .
O5O Mg5 O5I 176.3(4) . .
O8 Mg5 C18 129.07(19) . 6_565
O8 Mg5 C18 26.74(16) 6_565 6_565
O9 Mg5 C18 148.7(2) . 6_565
O9 Mg5 C18 55.26(16) 6_565 6_565
O5O Mg5 C18 91.64(13) . 6_565
O5I Mg5 C18 87.59(14) . 6_565
O8 Mg5 C18 26.74(16) . .
O8 Mg5 C18 129.07(19) 6_565 .
O9 Mg5 C18 55.26(16) . .
O9 Mg5 C18 148.7(2) 6_565 .
O5O Mg5 C18 91.64(13) . .
O5I Mg5 C18 87.59(14) . .
C18 Mg5 C18 155.8(3) 6_565 .
O8 Mg5 C19 55.32(15) . .
O8 Mg5 C19 157.62(19) 6_565 .
O9 Mg5 C19 26.74(15) . .
O9 Mg5 C19 120.23(19) 6_565 .
O5O Mg5 C19 89.82(13) . .
O5I Mg5 C19 91.24(14) . .
C18 Mg5 C19 175.3(2) 6_565 .
C18 Mg5 C19 28.58(16) . .
O8 Mg5 C19 157.62(19) . 6_565
O8 Mg5 C19 55.32(15) 6_565 6_565
O9 Mg5 C19 120.24(19) . 6_565
O9 Mg5 C19 26.75(15) 6_565 6_565
O5O Mg5 C19 89.82(13) . 6_565
O5I Mg5 C19 91.24(14) . 6_565
C18 Mg5 C19 28.58(16) 6_565 6_565
C18 Mg5 C19 175.3(2) . 6_565
C19 Mg5 C19 147.0(2) . 6_565
O2 Mg2 O5 101.72(18) . 2_656
O2 Mg2 O4 174.71(19) . 2_656
O5 Mg2 O4 82.75(16) 2_656 2_656
O2 Mg2 O3 82.26(16) . .
O5 Mg2 O3 175.2(2) 2_656 .
O4 Mg2 O3 93.15(16) 2_656 .
O2 Mg2 O2O 91.5(2) . .
O5 Mg2 O2O 93.13(19) 2_656 .
O4 Mg2 O2O 91.06(18) 2_656 .
O3 Mg2 O2O 89.41(18) . .
O2 Mg2 O2I 85.3(2) . .
O5 Mg2 O2I 85.7(2) 2_656 .
O4 Mg2 O2I 92.3(2) 2_656 .
O3 Mg2 O2I 92.0(2) . .
O2O Mg2 O2I 176.3(2) . .
O2 Mg2 C11 128.53(18) . 2_656
O5 Mg2 C11 26.81(16) 2_656 2_656
O4 Mg2 C11 55.97(16) 2_656 2_656
O3 Mg2 C11 149.11(19) . 2_656
O2O Mg2 C11 91.87(17) . 2_656
O2I Mg2 C11 88.7(2) . 2_656
O2 Mg2 C4 27.11(16) . .
O5 Mg2 C4 128.83(18) 2_656 .
O4 Mg2 C4 148.34(17) 2_656 .
O3 Mg2 C4 55.19(16) . .
O2O Mg2 C4 89.53(18) . .
O2I Mg2 C4 88.5(2) . .
C11 Mg2 C4 155.64(19) 2_656 .
O2 Mg2 C10 157.76(17) . 2_656
O5 Mg2 C10 56.04(15) 2_656 2_656
O4 Mg2 C10 26.82(15) 2_656 2_656
O3 Mg2 C10 119.94(17) . 2_656
O2O Mg2 C10 90.10(17) . 2_656
O2I Mg2 C10 92.2(2) . 2_656
C11 Mg2 C10 29.23(16) 2_656 2_656
C4 Mg2 C10 175.12(17) . 2_656
O2 Mg2 C5 55.80(16) . .
O5 Mg2 C5 157.52(18) 2_656 .
O4 Mg2 C5 119.71(17) 2_656 .
O3 Mg2 C5 26.59(16) . .
O2O Mg2 C5 87.87(17) . .
O2I Mg2 C5 91.9(2) . .
C11 Mg2 C5 175.67(18) 2_656 .
C4 Mg2 C5 28.68(17) . .
C10 Mg2 C5 146.44(17) 2_656 .
O8 Mg4 O18 101.9(2) . 5_666
O8 Mg4 O19 175.19(19) . 2_656
O18 Mg4 O19 81.43(19) 5_666 2_656
O8 Mg4 O7 82.17(16) . .
O18 Mg4 O7 175.1(2) 5_666 .
O19 Mg4 O7 94.39(16) 2_656 .
O8 Mg4 O4O 92.8(2) . .
O18 Mg4 O4O 92.4(3) 5_666 .
O19 Mg4 O4O 90.6(2) 2_656 .
O7 Mg4 O4O 90.12(19) . .
O8 Mg4 O4I 85.4(2) . .
O18 Mg4 O4I 86.4(3) 5_666 .
O19 Mg4 O4I 91.4(2) 2_656 .
O7 Mg4 O4I 91.2(2) . .
O4O Mg4 O4I 177.5(3) . .
O8 Mg4 C18 26.69(14) . .
O18 Mg4 C18 128.5(2) 5_666 .
O19 Mg4 C18 149.76(16) 2_656 .
O7 Mg4 C18 55.48(15) . .
O4O Mg4 C18 91.9(2) . .
O4I Mg4 C18 87.2(2) . .
O8 Mg4 C53 127.79(16) . 5_666
O18 Mg4 C53 25.95(19) 5_666 5_666
O19 Mg4 C53 55.51(15) 2_656 5_666
O7 Mg4 C53 149.88(18) . 5_666
O4O Mg4 C53 91.3(2) . 5_666
O4I Mg4 C53 88.6(3) . 5_666
C18 Mg4 C53 154.44(17) . 5_666
O8 Mg4 C17 55.52(15) . .
O18 Mg4 C17 157.3(2) 5_666 .
O19 Mg4 C17 121.09(16) 2_656 .
O7 Mg4 C17 26.70(15) . .
O4O Mg4 C17 89.9(2) . .
O4I Mg4 C17 90.4(2) . .
C18 Mg4 C17 28.83(15) . .
C53 Mg4 C17 176.41(17) 5_666 .
O8 Mg4 C54 156.68(15) . 2_656
O18 Mg4 C54 54.86(19) 5_666 2_656
O19 Mg4 C54 26.65(14) 2_656 2_656
O7 Mg4 C54 121.03(16) . 2_656
O4O Mg4 C54 89.7(2) . 2_656
O4I Mg4 C54 91.3(2) . 2_656
C18 Mg4 C54 176.14(16) . 2_656
C53 Mg4 C54 28.91(15) 5_666 2_656
C17 Mg4 C54 147.73(16) . 2_656
O11 Mg6 O11 101.2(3) 6_565 .
O11 Mg6 O10 82.11(16) 6_565 6_565
O11 Mg6 O10 176.4(2) . 6_565
O11 Mg6 O10 176.4(2) 6_565 .
O11 Mg6 O10 82.11(16) . .
O10 Mg6 O10 94.5(2) 6_565 .
O11 Mg6 O6O 89.0(2) 6_565 .
O11 Mg6 O6O 89.0(2) . .
O10 Mg6 O6O 89.7(2) 6_565 .
O10 Mg6 O6O 89.7(2) . .
O11 Mg6 O6I 87.6(3) 6_565 .
O11 Mg6 O6I 87.6(3) . .
O10 Mg6 O6I 93.9(2) 6_565 .
O10 Mg6 O6I 93.9(2) . .
O6O Mg6 O6I 174.7(4) . .
O11 Mg6 C25 26.79(17) 6_565 6_565
O11 Mg6 C25 127.9(2) . 6_565
O10 Mg6 C25 55.40(16) 6_565 6_565
O10 Mg6 C25 149.8(2) . 6_565
O6O Mg6 C25 87.27(16) . 6_565
O6I Mg6 C25 91.56(16) . 6_565
O11 Mg6 C25 127.9(2) 6_565 .
O11 Mg6 C25 26.78(17) . .
O10 Mg6 C25 149.8(2) 6_565 .
O10 Mg6 C25 55.40(16) . .
O6O Mg6 C25 87.27(16) . .
O6I Mg6 C25 91.56(16) . .
C25 Mg6 C25 154.1(3) 6_565 .
O11 Mg6 C24 55.75(16) 6_565 6_565
O11 Mg6 C24 156.7(2) . 6_565
O10 Mg6 C24 26.48(16) 6_565 6_565
O10 Mg6 C24 120.84(19) . 6_565
O6O Mg6 C24 87.08(15) . 6_565
O6I Mg6 C24 94.41(15) . 6_565
C25 Mg6 C24 28.97(16) 6_565 6_565
C25 Mg6 C24 173.2(2) . 6_565
O11 Mg6 C24 156.7(2) 6_565 .
O11 Mg6 C24 55.75(16) . .
O10 Mg6 C24 120.84(19) 6_565 .
O10 Mg6 C24 26.48(16) . .
O6O Mg6 C24 87.08(15) . .
O6I Mg6 C24 94.41(15) . .
C25 Mg6 C24 173.2(2) 6_565 .
C25 Mg6 C24 28.97(16) . .
C24 Mg6 C24 146.8(2) 6_565 .
O11 Mg7 O17 101.7(2) . .
O11 Mg7 O12 82.32(17) . .
O17 Mg7 O12 174.4(3) . .
O11 Mg7 O16 174.4(2) . .
O17 Mg7 O16 82.7(2) . .
O12 Mg7 O16 93.04(18) . .
O11 Mg7 O7I 88.1(4) . .
O17 Mg7 O7I 89.8(4) . .
O12 Mg7 O7I 94.2(3) . .
O16 Mg7 O7I 95.4(3) . .
O11 Mg7 O7O 87.5(3) . .
O17 Mg7 O7O 88.2(3) . .
O12 Mg7 O7O 88.1(3) . .
O16 Mg7 O7O 89.3(3) . .
O7I Mg7 O7O 174.7(4) . .
O11 Mg7 C51 128.37(19) . .
O17 Mg7 C51 26.8(2) . .
O12 Mg7 C51 148.6(2) . .
O16 Mg7 C51 55.90(17) . .
O7I Mg7 C51 93.5(4) . .
O7O Mg7 C51 86.9(3) . .
O11 Mg7 C25 26.86(16) . .
O17 Mg7 C25 128.4(2) . .
O12 Mg7 C25 55.48(16) . .
O16 Mg7 C25 148.29(18) . .
O7I Mg7 C25 91.2(3) . .
O7O Mg7 C25 86.2(3) . .
C51 Mg7 C25 154.59(19) . .
O11 Mg7 C50 157.17(18) . .
O17 Mg7 C50 55.8(2) . .
O12 Mg7 C50 119.76(19) . .
O16 Mg7 C50 26.88(15) . .
O7I Mg7 C50 95.4(3) . .
O7O Mg7 C50 87.5(3) . .
C51 Mg7 C50 29.03(17) . .
C25 Mg7 C50 172.3(2) . .
O11 Mg7 C26 55.59(16) . .
O17 Mg7 C26 156.8(2) . .
O12 Mg7 C26 26.76(16) . .
O16 Mg7 C26 119.66(17) . .
O7I Mg7 C26 93.7(3) . .
O7O Mg7 C26 86.2(3) . .
C51 Mg7 C26 171.9(3) . .
C25 Mg7 C26 28.74(16) . .
C50 Mg7 C26 146.07(18) . .
O2 Mg1 O15 175.3(2) . .
O2 Mg1 O14 101.06(19) . .
O15 Mg1 O14 83.54(18) . .
O2 Mg1 O1 82.50(17) . .
O15 Mg1 O1 92.90(18) . .
O14 Mg1 O1 176.4(2) . .
O2 Mg1 O1I 86.1(3) . .
O15 Mg1 O1I 93.3(3) . .
O14 Mg1 O1I 86.0(4) . .
O1 Mg1 O1I 93.7(3) . .
O2 Mg1 O1O 92.0(3) . .
O15 Mg1 O1O 88.8(3) . .
O14 Mg1 O1O 92.2(3) . .
O1 Mg1 O1O 88.2(3) . .
O1I Mg1 O1O 177.1(4) . .
O2 Mg1 C44 128.30(19) . .
O15 Mg1 C44 56.32(17) . .
O14 Mg1 C44 27.26(18) . .
O1 Mg1 C44 149.2(2) . .
O1I Mg1 C44 89.7(3) . .
O1O Mg1 C44 89.8(2) . .
O2 Mg1 C4 26.74(16) . .
O15 Mg1 C4 148.65(19) . .
O14 Mg1 C4 127.8(2) . .
O1 Mg1 C4 55.76(16) . .
O1I Mg1 C4 88.7(3) . .
O1O Mg1 C4 90.6(2) . .
C44 Mg1 C4 155.03(19) . .
O2 Mg1 C45 157.25(19) . .
O15 Mg1 C45 27.41(16) . .
O14 Mg1 C45 56.25(18) . .
O1 Mg1 C45 120.21(19) . .
O1I Mg1 C45 93.3(3) . .
O1O Mg1 C45 87.6(2) . .
C44 Mg1 C45 28.99(17) . .
C4 Mg1 C45 175.7(2) . .
O2 Mg1 C3 55.72(16) . .
O15 Mg1 C3 119.70(18) . .
O14 Mg1 C3 156.8(2) . .
O1 Mg1 C3 26.82(16) . .
O1I Mg1 C3 92.6(3) . .
O1O Mg1 C3 88.2(2) . .
C44 Mg1 C3 175.6(2) . .
C4 Mg1 C3 28.98(16) . .
C45 Mg1 C3 146.91(19) . .
O5 Mg3 O14 99.89(19) . 2_656
O5 Mg3 O13 174.0(3) . 2_656
O14 Mg3 O13 82.97(18) 2_656 2_656
O5 Mg3 O6 82.65(17) . .
O14 Mg3 O6 175.4(3) 2_656 .
O13 Mg3 O6 94.15(17) 2_656 .
O5 Mg3 O3I 89.5(3) . .
O14 Mg3 O3I 89.4(3) 2_656 .
O13 Mg3 O3I 95.8(3) 2_656 .
O6 Mg3 O3I 94.5(3) . .
O5 Mg3 O3O 88.8(3) . .
O14 Mg3 O3O 90.4(3) 2_656 .
O13 Mg3 O3O 85.9(3) 2_656 .
O6 Mg3 O3O 85.8(3) . .
O3I Mg3 O3O 178.2(3) . .
O5 Mg3 C11 26.61(15) . .
O14 Mg3 C11 126.49(19) 2_656 .
O13 Mg3 C11 149.98(18) 2_656 .
O6 Mg3 C11 56.06(15) . .
O3I Mg3 C11 90.7(3) . .
O3O Mg3 C11 88.0(3) . .
O5 Mg3 C44 126.44(18) . 2_656
O14 Mg3 C44 26.66(17) 2_656 2_656
O13 Mg3 C44 56.32(17) 2_656 2_656
O6 Mg3 C44 150.3(2) . 2_656
O3I Mg3 C44 91.8(3) . 2_656
O3O Mg3 C44 88.8(3) . 2_656
C11 Mg3 C44 152.92(18) . 2_656
O5 Mg3 C43 155.32(18) . 2_656
O14 Mg3 C43 55.88(17) 2_656 2_656
O13 Mg3 C43 27.09(15) 2_656 2_656
O6 Mg3 C43 121.19(18) . 2_656
O3I Mg3 C43 94.4(3) . 2_656
O3O Mg3 C43 87.0(3) . 2_656
C11 Mg3 C43 174.5(2) . 2_656
C44 Mg3 C43 29.23(16) 2_656 2_656
O5 Mg3 C12 55.45(15) . .
O14 Mg3 C12 155.05(19) 2_656 .
O13 Mg3 C12 121.20(17) 2_656 .
O6 Mg3 C12 27.20(14) . .
O3I Mg3 C12 93.7(3) . .
O3O Mg3 C12 85.7(3) . .
C11 Mg3 C12 28.88(15) . .
C44 Mg3 C12 174.2(2) 2_656 .
C43 Mg3 C12 148.05(18) 2_656 .
C12 O6 Mg3 110.3(3) . .
C10 O4 Mg2 110.6(3) . 2_656
C17 O7 Mg4 110.9(3) . .
C43 O13 Mg3 111.1(3) . 2_656
C3 O1 Mg1 110.7(3) . .
C18 O8 Mg4 111.4(3) . .
C18 O8 Mg5 110.5(3) . .
Mg4 O8 Mg5 138.1(2) . .
C19 O9 Mg5 110.7(3) . .
C54 O19 Mg4 111.3(3) . 2_656
C24 O10 Mg6 110.9(3) . .
C5 O3 Mg2 110.7(3) . .
C11 O5 Mg3 111.2(3) . .
C11 O5 Mg2 109.9(3) . 2_656
Mg3 O5 Mg2 138.7(2) . 2_656
C26 O12 Mg7 111.1(3) . .
C45 O15 Mg1 110.2(3) . .
C4 O2 Mg1 111.8(3) . .
C4 O2 Mg2 110.1(3) . .
Mg1 O2 Mg2 138.2(2) . .
C50 O16 Mg7 110.2(3) . .
C53 O18 Mg4 111.13(17) . 2_656
C53 O18 Mg4 111.13(17) . 5_666
Mg4 O18 Mg4 137.7(3) 2_656 5_666
C4S O2O Mg2 123.1(5) . .
C44 O14 Mg1 109.1(3) . .
C44 O14 Mg3 110.7(3) . 2_656
Mg1 O14 Mg3 140.2(3) . 2_656
C25 O11 Mg7 111.1(3) . .
C25 O11 Mg6 110.5(4) . .
Mg7 O11 Mg6 138.3(2) . .
C51 O17 Mg7 110.68(18) . 6_565
C51 O17 Mg7 110.68(18) . .
Mg7 O17 Mg7 138.6(3) 6_565 .
C19 C20 C15 117.6(5) . .
C19 C20 C21 120.6(4) . .
C15 C20 C21 121.8(4) . .
C16 C15 C20 122.6(4) . .
C16 C15 H15 118.7 . .
C20 C15 H15 118.7 . .
O6 C12 C13 123.6(4) . .
O6 C12 C11 115.6(5) . .
C13 C12 C11 120.8(5) . .
O6 C12 Mg3 42.5(2) . .
C13 C12 Mg3 166.0(4) . .
C11 C12 Mg3 73.2(3) . .
O7 C17 C16 124.4(4) . .
O7 C17 C18 116.1(4) . .
C16 C17 C18 119.5(5) . .
O7 C17 Mg4 42.4(2) . .
C16 C17 Mg4 166.4(4) . .
C18 C17 Mg4 73.9(3) . .
O18 C53 C54 120.3(4) . .
O18 C53 C54 120.3(4) . 6_565
C54 C53 C54 119.4(7) . 6_565
O18 C53 Mg4 42.92(12) . 2_656
C54 C53 Mg4 77.4(3) . 2_656
C54 C53 Mg4 163.2(4) 6_565 2_656
O18 C53 Mg4 42.92(12) . 5_666
C54 C53 Mg4 163.2(4) . 5_666
C54 C53 Mg4 77.4(3) 6_565 5_666
Mg4 C53 Mg4 85.8(2) 2_656 5_666
O1 C3 C2 123.9(5) . .
O1 C3 C4 115.9(4) . .
C2 C3 C4 120.2(5) . .
O1 C3 Mg1 42.5(2) . .
C2 C3 Mg1 166.1(4) . .
C4 C3 Mg1 73.5(3) . .
C6 C1 C2 123.0(5) . .
C6 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C27 C22 C23 122.5(5) . .
C27 C22 H22 118.7 . .
C23 C22 H22 118.7 . .
C1 C6 C5 118.2(5) . .
C1 C6 C7 122.5(4) . .
C5 C6 C7 119.2(5) . .
C8 C9 C10 117.4(5) . .
C8 C9 C7 123.8(5) . .
C10 C9 C7 118.6(4) . .
O19 C54 C55 123.8(4) . .
O19 C54 C53 115.6(5) . .
C55 C54 C53 120.7(5) . .
O19 C54 Mg4 42.0(2) . 2_656
C55 C54 Mg4 165.1(4) . 2_656
C53 C54 Mg4 73.7(4) . 2_656
C24 C23 C22 119.0(5) . .
C24 C23 C21 119.1(4) . .
C22 C23 C21 121.8(4) . .
C41 C42 C43 117.4(5) . .
C41 C42 C56 123.3(5) . .
C43 C42 C56 119.3(5) . .
C9 C8 C13 124.5(5) . .
C9 C8 H8 117.8 . .
C13 C8 H8 117.8 . .
C55 C52 C55 122.2(7) . 6_565
C55 C52 H52 118.9 . .
C55 C52 H52 118.9 6_565 .
O2 C4 C5 120.6(5) . .
O2 C4 C3 119.0(5) . .
C5 C4 C3 120.3(5) . .
O2 C4 Mg2 42.8(2) . .
C5 C4 Mg2 77.8(3) . .
C3 C4 Mg2 161.8(4) . .
O2 C4 Mg1 41.5(3) . .
C5 C4 Mg1 162.1(4) . .
C3 C4 Mg1 77.6(3) . .
Mg2 C4 Mg1 84.32(15) . .
C13 C14 C32 112.6(4) . .
C13 C14 C16 110.0(4) . .
C32 C14 C16 112.9(4) . .
C13 C14 H14 107.0 . .
C32 C14 H14 107.0 . .
C16 C14 H14 107.0 . .
C9 C7 C6 110.4(4) . .
C9 C7 C29 113.9(4) . .
C6 C7 C29 112.6(5) . .
C9 C7 H7 106.5 . .
C6 C7 H7 106.5 . .
C29 C7 H7 106.5 . .
O13 C43 C42 124.1(5) . .
O13 C43 C44 115.3(5) . .
C42 C43 C44 120.6(5) . .
O13 C43 Mg3 41.8(2) . 2_656
C42 C43 Mg3 165.8(4) . 2_656
C44 C43 Mg3 73.5(3) . 2_656
C20 C21 C23 110.7(4) . .
C20 C21 C35 113.7(5) . .
C23 C21 C35 112.7(4) . .
C20 C21 H21 106.4 . .
C23 C21 H21 106.4 . .
C35 C21 H21 106.4 . .
O9 C19 C20 122.9(5) . .
O9 C19 C18 116.4(4) . .
C20 C19 C18 120.8(4) . .
O9 C19 Mg5 42.5(2) . .
C20 C19 Mg5 164.9(4) . .
C18 C19 Mg5 74.0(3) . .
C15 C16 C17 118.8(4) . .
C15 C16 C14 121.8(4) . .
C17 C16 C14 119.3(5) . .
C8 C13 C12 117.5(4) . .
C8 C13 C14 122.4(5) . .
C12 C13 C14 120.0(5) . .
O12 C26 C27 124.1(5) . .
O12 C26 C25 115.5(4) . .
C27 C26 C25 120.4(5) . .
O12 C26 Mg7 42.1(2) . .
C27 C26 Mg7 166.1(4) . .
C25 C26 Mg7 73.5(3) . .
O5 C11 C12 120.0(5) . .
O5 C11 C10 120.6(4) . .
C12 C11 C10 119.3(5) . .
O5 C11 Mg3 42.2(2) . .
C12 C11 Mg3 78.0(3) . .
C10 C11 Mg3 162.6(4) . .
O5 C11 Mg2 43.2(2) . 2_656
C12 C11 Mg2 163.2(4) . 2_656
C10 C11 Mg2 77.4(3) . 2_656
Mg3 C11 Mg2 85.39(16) . 2_656
O8 C18 C19 120.1(4) . .
O8 C18 C17 119.2(5) . .
C19 C18 C17 120.7(4) . .
O8 C18 Mg4 41.9(2) . .
C19 C18 Mg4 162.0(3) . .
C17 C18 Mg4 77.3(3) . .
O8 C18 Mg5 42.7(2) . .
C19 C18 Mg5 77.4(3) . .
C17 C18 Mg5 161.9(4) . .
Mg4 C18 Mg5 84.65(15) . .
O4 C10 C9 123.8(5) . .
O4 C10 C11 115.8(4) . .
C9 C10 C11 120.4(4) . .
O4 C10 Mg2 42.6(2) . 2_656
C9 C10 Mg2 165.3(4) . 2_656
C11 C10 Mg2 73.4(3) . 2_656
O14 C44 C45 120.7(5) . .
O14 C44 C43 119.9(5) . .
C45 C44 C43 119.4(5) . .
O14 C44 Mg1 43.6(2) . .
C45 C44 Mg1 77.1(3) . .
C43 C44 Mg1 163.5(4) . .
O14 C44 Mg3 42.6(2) . 2_656
C45 C44 Mg3 163.3(4) . 2_656
C43 C44 Mg3 77.3(3) . 2_656
Mg1 C44 Mg3 86.26(18) . 2_656
C42 C41 C46 124.6(6) . .
C42 C41 H41 117.7 . .
C46 C41 H41 117.7 . .
C49 C48 C49 122.5(8) 6_565 .
C49 C48 H48 118.7 6_565 .
C49 C48 H48 118.7 . .
C26 C27 C22 118.3(5) . .
C26 C27 C28 119.2(5) . .
C22 C27 C28 122.5(4) . .
O10 C24 C23 124.2(5) . .
O10 C24 C25 116.9(4) . .
C23 C24 C25 119.0(5) . .
O10 C24 Mg6 42.6(2) . .
C23 C24 Mg6 166.4(4) . .
C25 C24 Mg6 74.4(3) . .
C54 C55 C52 118.5(5) . .
C54 C55 C56 120.5(5) . .
C52 C55 C56 120.9(5) . .
C3 C2 C1 118.0(5) . .
C3 C2 C28 119.7(5) . .
C1 C2 C28 122.3(4) . .
O3 C5 C4 116.0(4) . .
O3 C5 C6 123.8(5) . .
C4 C5 C6 120.2(5) . .
O3 C5 Mg2 42.7(2) . .
C4 C5 Mg2 73.5(3) . .
C6 C5 Mg2 165.6(4) . .
C50 C49 C48 118.2(5) . .
C50 C49 C47 119.9(5) . .
C48 C49 C47 121.8(6) . .
C41 C46 C45 116.6(5) . .
C41 C46 C47 123.5(5) . .
C45 C46 C47 119.9(5) . .
C2 C28 C27 109.1(4) . .
C2 C28 C38 112.8(4) . .
C27 C28 C38 114.6(4) . .
C2 C28 H28 106.6 . .
C27 C28 H28 106.6 . .
C38 C28 H28 106.6 . .
O15 C45 C44 116.1(5) . .
O15 C45 C46 122.5(5) . .
C44 C45 C46 121.4(5) . .
O15 C45 Mg1 42.3(2) . .
C44 C45 Mg1 73.9(3) . .
C46 C45 Mg1 164.6(4) . .
C33 C32 C14 114.5(5) . .
C33 C32 H32A 108.6 . .
C14 C32 H32A 108.6 . .
C33 C32 H32B 108.6 . .
C14 C32 H32B 108.6 . .
H32A C32 H32B 107.6 . .
O16 C50 C49 123.1(5) . .
O16 C50 C51 116.4(6) . .
C49 C50 C51 120.4(6) . .
O16 C50 Mg7 42.9(3) . .
C49 C50 Mg7 165.8(4) . .
C51 C50 Mg7 73.5(4) . .
O11 C25 C26 119.8(5) . .
O11 C25 C24 119.3(5) . .
C26 C25 C24 120.9(5) . .
O11 C25 Mg7 42.0(3) . .
C26 C25 Mg7 77.8(3) . .
C24 C25 Mg7 161.3(4) . .
O11 C25 Mg6 42.7(2) . .
C26 C25 Mg6 162.5(4) . .
C24 C25 Mg6 76.6(3) . .
Mg7 C25 Mg6 84.70(16) . .
C42 C56 C55 110.3(4) . .
C42 C56 C60 113.1(5) . .
C55 C56 C60 113.0(5) . .
C42 C56 H56 106.7 . .
C55 C56 H56 106.7 . .
C60 C56 H56 106.7 . .
C30 C29 C7 114.7(5) . .
C30 C29 H29A 108.6 . .
C7 C29 H29A 108.6 . .
C30 C29 H29B 108.6 . .
C7 C29 H29B 108.6 . .
H29A C29 H29B 107.6 . .
O17 C51 C50 119.9(4) . 6_565
O17 C51 C50 119.9(4) . .
C50 C51 C50 120.1(8) 6_565 .
O17 C51 Mg7 42.51(14) . 6_565
C50 C51 Mg7 77.4(3) 6_565 6_565
C50 C51 Mg7 162.4(5) . 6_565
O17 C51 Mg7 42.51(14) . .
C50 C51 Mg7 162.4(5) 6_565 .
C50 C51 Mg7 77.4(3) . .
Mg7 C51 Mg7 85.0(3) 6_565 .
C46 C47 C49 109.9(5) . .
C46 C47 C57 114.1(5) . .
C49 C47 C57 114.2(5) . .
C46 C47 H47 106.0 . .
C49 C47 H47 106.0 . .
C57 C47 H47 106.0 . .
C36 C35 C21 112.8(5) . .
C36 C35 H35A 109.0 . .
C21 C35 H35A 109.0 . .
C36 C35 H35B 109.0 . .
C21 C35 H35B 109.0 . .
H35A C35 H35B 107.8 . .
C39 C38 C28 115.9(5) . .
C39 C38 H38A 108.3 . .
C28 C38 H38A 108.3 . .
C39 C38 H38B 108.3 . .
C28 C38 H38B 108.3 . .
H38A C38 H38B 107.4 . .
C32 C33 C34 112.1(6) . .
C32 C33 H33A 109.2 . .
C34 C33 H33A 109.2 . .
C32 C33 H33B 109.2 . .
C34 C33 H33B 109.2 . .
H33A C33 H33B 107.9 . .
C61 C60 C56 113.9(6) . .
C61 C60 H60A 108.8 . .
C56 C60 H60A 108.8 . .
C61 C60 H60B 108.8 . .
C56 C60 H60B 108.8 . .
H60A C60 H60B 107.7 . .
C40 C39 C38 113.1(8) . .
C40 C39 H39A 109.0 . .
C38 C39 H39A 109.0 . .
C40 C39 H39B 108.9 . .
C38 C39 H39B 109.0 . .
H39A C39 H39B 107.8 . .
C58 C57 C47 114.5(12) . .
C58 C57 H57A 108.6 . .
C47 C57 H57A 108.6 . .
C58 C57 H57B 108.6 . .
C47 C57 H57B 108.6 . .
H57A C57 H57B 107.6 . .
C29 C30 C31 114.3(6) . .
C29 C30 H30A 108.7 . .
C31 C30 H30A 108.7 . .
C29 C30 H30B 108.7 . .
C31 C30 H30B 108.7 . .
H30A C30 H30B 107.6 . .
C4S N2S C5S 117.5(13) . .
C4S N2S C6S 122.1(9) . .
C5S N2S C6S 120.1(12) . .
C62 C61 C60 112.2(7) . .
C62 C61 H61A 109.2 . .
C60 C61 H61A 109.2 . .
C62 C61 H61B 109.2 . .
C60 C61 H61B 109.2 . .
H61A C61 H61B 107.9 . .
C37 C36 C35 110.5(8) . .
C37 C36 H36A 109.6 . .
C35 C36 H36A 109.6 . .
C37 C36 H36B 109.6 . .
C35 C36 H36B 109.6 . .
H36A C36 H36B 108.1 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O2O C4S N2S 127.5(9) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C61 C62 H62A 109.5 . .
C61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
N2S C6S H6S1 109.5 . .
N2S C6S H6S2 109.5 . .
H6S1 C6S H6S2 109.5 . .
N2S C6S H6S3 109.5 . .
H6S1 C6S H6S3 109.5 . .
H6S2 C6S H6S3 109.5 . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C57 C58 C59 90.6(16) . .
C57 C58 H58A 113.5 . .
C59 C58 H58A 113.6 . .
C57 C58 H58B 113.5 . .
C59 C58 H58B 113.5 . .
H58A C58 H58B 110.8 . .
N2S C5S H5S1 109.5 . .
N2S C5S H5S2 109.5 . .
H5S1 C5S H5S2 109.5 . .
N2S C5S H5S3 109.5 . .
H5S1 C5S H5S3 109.5 . .
H5S2 C5S H5S3 109.5 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C58 C59 H59A 109.5 . .
C58 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C58 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg5 O8 2.033(4) .
Mg5 O8 2.033(4) 6_565
Mg5 O9 2.058(4) .
Mg5 O9 2.058(4) 6_565
Mg5 O5O 2.107(7) .
Mg5 O5I 2.185(8) .
Mg5 C18 2.806(5) 6_565
Mg5 C18 2.806(5) .
Mg5 C19 2.848(5) .
Mg5 C19 2.848(5) 6_565
Mg2 O2 2.016(4) .
Mg2 O5 2.027(4) 2_656
Mg2 O4 2.048(4) 2_656
Mg2 O3 2.060(4) .
Mg2 O2O 2.096(5) .
Mg2 O2I 2.205(6) .
Mg2 C11 2.782(5) 2_656
Mg2 C4 2.786(6) .
Mg2 C10 2.833(5) 2_656
Mg2 C5 2.839(5) .
Mg4 O8 2.005(5) .
Mg4 O18 2.044(3) 5_666
Mg4 O19 2.046(4) 2_656
Mg4 O7 2.047(4) .
Mg4 O4O 2.111(5) .
Mg4 O4I 2.195(6) .
Mg4 C18 2.795(6) .
Mg4 C53 2.800(6) 5_666
Mg4 C17 2.837(6) .
Mg4 C54 2.847(6) 2_656
Mg6 O11 2.025(4) 6_565
Mg6 O11 2.025(4) .
Mg6 O10 2.049(4) 6_565
Mg6 O10 2.049(4) .
Mg6 O6O 2.116(10) .
Mg6 O6I 2.139(9) .
Mg6 C25 2.798(5) 6_565
Mg6 C25 2.798(5) .
Mg6 C24 2.827(5) 6_565
Mg6 C24 2.827(5) .
Mg7 O11 1.996(5) .
Mg7 O17 2.004(3) .
Mg7 O12 2.038(4) .
Mg7 O16 2.048(5) .
Mg7 O7I 2.155(9) .
Mg7 O7O 2.215(10) .
Mg7 C51 2.774(7) .
Mg7 C25 2.780(6) .
Mg7 C50 2.823(7) .
Mg7 C26 2.835(6) .
Mg1 O2 1.990(5) .
Mg1 O15 2.005(5) .
Mg1 O14 2.011(4) .
Mg1 O1 2.053(4) .
Mg1 O1I 2.197(10) .
Mg1 O1O 2.284(8) .
Mg1 C44 2.754(6) .
Mg1 C4 2.790(6) .
Mg1 C45 2.793(6) .
Mg1 C3 2.841(6) .
Mg3 O5 2.001(4) .
Mg3 O14 2.015(4) 2_656
Mg3 O13 2.023(5) 2_656
Mg3 O6 2.046(4) .
Mg3 O3I 2.122(9) .
Mg3 O3O 2.278(9) .
Mg3 C11 2.778(6) .
Mg3 C44 2.783(6) 2_656
Mg3 C43 2.831(6) 2_656
Mg3 C12 2.839(6) .
O6 C12 1.383(7) .
O4 C10 1.365(6) .
O4 Mg2 2.048(4) 2_656
O7 C17 1.365(7) .
O13 C43 1.382(7) .
O13 Mg3 2.023(5) 2_656
O1 C3 1.370(7) .
O8 C18 1.348(6) .
O9 C19 1.370(6) .
O19 C54 1.371(6) .
O19 Mg4 2.046(4) 2_656
O10 C24 1.349(6) .
O3 C5 1.358(7) .
O5 C11 1.335(7) .
O5 Mg2 2.027(4) 2_656
O12 C26 1.368(7) .
O15 C45 1.371(7) .
O2 C4 1.352(6) .
O16 C50 1.360(7) .
O18 C53 1.313(10) .
O18 Mg4 2.044(3) 2_656
O18 Mg4 2.044(3) 5_666
O2O C4S 1.258(11) .
O14 C44 1.335(7) .
O14 Mg3 2.015(4) 2_656
O11 C25 1.346(7) .
O17 C51 1.337(11) .
O17 Mg7 2.004(3) 6_565
C20 C19 1.391(7) .
C20 C15 1.412(7) .
C20 C21 1.513(8) .
C15 C16 1.386(8) .
C15 H15 0.9500 .
C12 C13 1.400(8) .
C12 C11 1.402(7) .
C17 C16 1.402(7) .
C17 C18 1.402(7) .
C53 C54 1.410(6) .
C53 C54 1.410(6) 6_565
C53 Mg4 2.800(6) 2_656
C53 Mg4 2.800(6) 5_666
C3 C2 1.391(7) .
C3 C4 1.410(8) .
C1 C6 1.388(8) .
C1 C2 1.402(8) .
C1 H1 0.9500 .
C22 C27 1.389(8) .
C22 C23 1.396(7) .
C22 H22 0.9500 .
C6 C5 1.402(7) .
C6 C7 1.525(8) .
C9 C8 1.381(7) .
C9 C10 1.404(8) .
C9 C7 1.507(8) .
C54 C55 1.372(8) .
C54 Mg4 2.847(6) 2_656
C23 C24 1.391(7) .
C23 C21 1.537(8) .
C42 C41 1.385(8) .
C42 C43 1.389(8) .
C42 C56 1.514(8) .
C8 C13 1.385(8) .
C8 H8 0.9500 .
C52 C55 1.401(7) .
C52 C55 1.401(7) 6_565
C52 H52 0.9500 .
C4 C5 1.394(8) .
C14 C13 1.521(7) .
C14 C32 1.533(7) .
C14 C16 1.545(7) .
C14 H14 1.0000 .
C7 C29 1.545(7) .
C7 H7 1.0000 .
C43 C44 1.417(8) .
C43 Mg3 2.831(6) 2_656
C21 C35 1.546(7) .
C21 H21 1.0000 .
C19 C18 1.396(8) .
C26 C27 1.385(7) .
C26 C25 1.394(8) .
C11 C10 1.418(8) .
C11 Mg2 2.782(5) 2_656
C10 Mg2 2.833(5) 2_656
C44 C45 1.389(8) .
C44 Mg3 2.783(6) 2_656
C41 C46 1.392(8) .
C41 H41 0.9500 .
C48 C49 1.401(7) 6_565
C48 C49 1.402(7) .
C48 H48 0.9500 .
C27 C28 1.539(7) .
C24 C25 1.407(8) .
C55 C56 1.538(7) .
C2 C28 1.526(8) .
C49 C50 1.373(9) .
C49 C47 1.533(8) .
C46 C45 1.402(8) .
C46 C47 1.515(8) .
C28 C38 1.540(7) .
C28 H28 1.0000 .
C32 C33 1.518(8) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C50 C51 1.404(7) .
C56 C60 1.541(9) .
C56 H56 1.0000 .
C29 C30 1.470(9) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C51 C50 1.404(7) 6_565
C51 Mg7 2.774(7) 6_565
C47 C57 1.535(10) .
C47 H47 1.0000 .
C35 C36 1.524(9) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C38 C39 1.497(9) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C33 C34 1.524(9) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C60 C61 1.510(9) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C39 C40 1.474(15) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C57 C58 1.43(2) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C30 C31 1.511(10) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
N2S C4S 1.276(11) .
N2S C5S 1.42(2) .
N2S C6S 1.490(15) .
C61 C62 1.508(12) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C36 C37 1.455(13) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C6S H6S1 0.9800 .
C6S H6S2 0.9800 .
C6S H6S3 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C58 C59 1.601(17) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C5S H5S1 0.9800 .
C5S H5S2 0.9800 .
C5S H5S3 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
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
C19 C20 C15 C16 -0.9(7) . .
C21 C20 C15 C16 -178.6(4) . .
Mg3 O6 C12 C13 -177.5(4) . .
Mg3 O6 C12 C11 3.0(6) . .
Mg4 O7 C17 C16 176.2(4) . .
Mg4 O7 C17 C18 -4.9(6) . .
Mg4 O18 C53 C54 -0.1(9) 2_656 .
Mg4 O18 C53 C54 -179.2(5) 5_666 .
Mg4 O18 C53 C54 179.2(5) 2_656 6_565
Mg4 O18 C53 C54 0.2(9) 5_666 6_565
Mg4 O18 C53 Mg4 -179.0(7) 5_666 2_656
Mg4 O18 C53 Mg4 179.0(7) 2_656 5_666
Mg1 O1 C3 C2 176.3(4) . .
Mg1 O1 C3 C4 -4.4(6) . .
C2 C1 C6 C5 -1.9(7) . .
C2 C1 C6 C7 -179.2(4) . .
Mg4 O19 C54 C55 -174.3(4) 2_656 .
Mg4 O19 C54 C53 5.2(6) 2_656 .
O18 C53 C54 O19 -3.5(9) . .
C54 C53 C54 O19 177.1(4) 6_565 .
Mg4 C53 C54 O19 -3.6(4) 2_656 .
Mg4 C53 C54 O19 -5(2) 5_666 .
O18 C53 C54 C55 176.0(6) . .
C54 C53 C54 C55 -3.4(11) 6_565 .
Mg4 C53 C54 C55 175.8(5) 2_656 .
Mg4 C53 C54 C55 174.0(15) 5_666 .
O18 C53 C54 Mg4 0.1(6) . 2_656
C54 C53 C54 Mg4 -179.2(7) 6_565 2_656
Mg4 C53 C54 Mg4 -1.8(17) 5_666 2_656
C27 C22 C23 C24 1.2(8) . .
C27 C22 C23 C21 177.0(5) . .
C10 C9 C8 C13 1.9(7) . .
C7 C9 C8 C13 177.6(5) . .
Mg1 O2 C4 C5 179.9(4) . .
Mg2 O2 C4 C5 -0.8(6) . .
Mg1 O2 C4 C3 -1.6(6) . .
Mg2 O2 C4 C3 177.7(4) . .
Mg1 O2 C4 Mg2 -179.3(5) . .
Mg2 O2 C4 Mg1 179.3(5) . .
O1 C3 C4 O2 4.2(7) . .
C2 C3 C4 O2 -176.5(5) . .
Mg1 C3 C4 O2 1.1(4) . .
O1 C3 C4 C5 -177.3(5) . .
C2 C3 C4 C5 2.0(8) . .
Mg1 C3 C4 C5 179.5(5) . .
O1 C3 C4 Mg2 9.3(15) . .
C2 C3 C4 Mg2 -171.4(10) . .
Mg1 C3 C4 Mg2 6.2(12) . .
O1 C3 C4 Mg1 3.1(4) . .
C2 C3 C4 Mg1 -177.6(5) . .
C8 C9 C7 C6 -89.7(5) . .
C10 C9 C7 C6 85.9(5) . .
C8 C9 C7 C29 38.1(7) . .
C10 C9 C7 C29 -146.3(5) . .
C1 C6 C7 C9 89.5(5) . .
C5 C6 C7 C9 -87.8(5) . .
C1 C6 C7 C29 -39.0(6) . .
C5 C6 C7 C29 143.7(5) . .
Mg3 O13 C43 C42 178.4(4) 2_656 .
Mg3 O13 C43 C44 0.2(6) 2_656 .
C41 C42 C43 O13 179.7(5) . .
C56 C42 C43 O13 2.1(8) . .
C41 C42 C43 C44 -2.2(8) . .
C56 C42 C43 C44 -179.8(5) . .
C41 C42 C43 Mg3 -176.0(13) . 2_656
C56 C42 C43 Mg3 6.4(18) . 2_656
C19 C20 C21 C23 -87.8(5) . .
C15 C20 C21 C23 89.8(5) . .
C19 C20 C21 C35 144.2(5) . .
C15 C20 C21 C35 -38.2(6) . .
C24 C23 C21 C20 84.1(6) . .
C22 C23 C21 C20 -91.7(6) . .
C24 C23 C21 C35 -147.3(5) . .
C22 C23 C21 C35 36.9(7) . .
Mg5 O9 C19 C20 -175.1(4) . .
Mg5 O9 C19 C18 5.6(6) . .
C15 C20 C19 O9 -178.0(4) . .
C21 C20 C19 O9 -0.3(8) . .
C15 C20 C19 C18 1.2(7) . .
C21 C20 C19 C18 178.9(5) . .
C15 C20 C19 Mg5 169.3(12) . .
C21 C20 C19 Mg5 -13.0(18) . .
C20 C15 C16 C17 1.0(7) . .
C20 C15 C16 C14 177.7(4) . .
O7 C17 C16 C15 177.6(4) . .
C18 C17 C16 C15 -1.2(7) . .
Mg4 C17 C16 C15 -171.5(12) . .
O7 C17 C16 C14 0.8(7) . .
C18 C17 C16 C14 -178.0(4) . .
Mg4 C17 C16 C14 11.7(18) . .
C13 C14 C16 C15 -89.7(5) . .
C32 C14 C16 C15 37.0(7) . .
C13 C14 C16 C17 87.0(6) . .
C32 C14 C16 C17 -146.3(5) . .
C9 C8 C13 C12 -1.4(7) . .
C9 C8 C13 C14 -178.3(4) . .
O6 C12 C13 C8 -177.5(4) . .
C11 C12 C13 C8 2.0(7) . .
Mg3 C12 C13 C8 175.6(13) . .
O6 C12 C13 C14 -0.5(7) . .
C11 C12 C13 C14 178.9(5) . .
Mg3 C12 C13 C14 -7.5(18) . .
C32 C14 C13 C8 -35.6(7) . .
C16 C14 C13 C8 91.3(5) . .
C32 C14 C13 C12 147.6(5) . .
C16 C14 C13 C12 -85.5(6) . .
Mg7 O12 C26 C27 -177.9(5) . .
Mg7 O12 C26 C25 2.6(6) . .
Mg3 O5 C11 C12 4.6(6) . .
Mg2 O5 C11 C12 -178.3(4) 2_656 .
Mg3 O5 C11 C10 -177.0(4) . .
Mg2 O5 C11 C10 0.1(6) 2_656 .
Mg2 O5 C11 Mg3 177.1(5) 2_656 .
Mg3 O5 C11 Mg2 -177.1(5) . 2_656
O6 C12 C11 O5 -5.3(7) . .
C13 C12 C11 O5 175.2(5) . .
Mg3 C12 C11 O5 -3.1(4) . .
O6 C12 C11 C10 176.3(4) . .
C13 C12 C11 C10 -3.2(8) . .
Mg3 C12 C11 C10 178.4(5) . .
O6 C12 C11 Mg3 -2.1(4) . .
C13 C12 C11 Mg3 178.4(5) . .
O6 C12 C11 Mg2 -9.3(16) . 2_656
C13 C12 C11 Mg2 171.2(10) . 2_656
Mg3 C12 C11 Mg2 -7.2(13) . 2_656
Mg4 O8 C18 C19 -179.6(4) . .
Mg5 O8 C18 C19 0.1(6) . .
Mg4 O8 C18 C17 -1.3(6) . .
Mg5 O8 C18 C17 178.4(4) . .
Mg5 O8 C18 Mg4 179.7(4) . .
Mg4 O8 C18 Mg5 -179.7(4) . .
O9 C19 C18 O8 -4.0(7) . .
C20 C19 C18 O8 176.7(5) . .
Mg5 C19 C18 O8 -0.1(4) . .
O9 C19 C18 C17 177.7(5) . .
C20 C19 C18 C17 -1.5(8) . .
Mg5 C19 C18 C17 -178.3(5) . .
O9 C19 C18 Mg4 -4.9(15) . .
C20 C19 C18 Mg4 175.9(10) . .
Mg5 C19 C18 Mg4 -0.9(12) . .
O9 C19 C18 Mg5 -4.0(4) . .
C20 C19 C18 Mg5 176.8(5) . .
O7 C17 C18 O8 4.3(7) . .
C16 C17 C18 O8 -176.7(5) . .
Mg4 C17 C18 O8 0.9(4) . .
O7 C17 C18 C19 -177.4(5) . .
C16 C17 C18 C19 1.5(8) . .
Mg4 C17 C18 C19 179.2(5) . .
O7 C17 C18 Mg4 3.4(4) . .
C16 C17 C18 Mg4 -177.6(5) . .
O7 C17 C18 Mg5 7.8(15) . .
C16 C17 C18 Mg5 -173.2(10) . .
Mg4 C17 C18 Mg5 4.4(12) . .
Mg2 O4 C10 C9 172.7(4) 2_656 .
Mg2 O4 C10 C11 -6.2(5) 2_656 .
C8 C9 C10 O4 178.0(5) . .
C7 C9 C10 O4 2.1(7) . .
C8 C9 C10 C11 -3.1(7) . .
C7 C9 C10 C11 -179.0(5) . .
C8 C9 C10 Mg2 -162.1(13) . 2_656
C7 C9 C10 Mg2 22.0(18) . 2_656
O5 C11 C10 O4 4.3(7) . .
C12 C11 C10 O4 -177.3(5) . .
Mg3 C11 C10 O4 -2.4(16) . .
Mg2 C11 C10 O4 4.4(4) 2_656 .
O5 C11 C10 C9 -174.6(5) . .
C12 C11 C10 C9 3.8(8) . .
Mg3 C11 C10 C9 178.6(10) . .
Mg2 C11 C10 C9 -174.6(5) 2_656 .
O5 C11 C10 Mg2 -0.1(4) . 2_656
C12 C11 C10 Mg2 178.4(5) . 2_656
Mg3 C11 C10 Mg2 -6.8(12) . 2_656
Mg1 O14 C44 C45 -0.8(7) . .
Mg3 O14 C44 C45 178.8(4) 2_656 .
Mg1 O14 C44 C43 179.7(4) . .
Mg3 O14 C44 C43 -0.7(7) 2_656 .
Mg3 O14 C44 Mg1 179.6(5) 2_656 .
Mg1 O14 C44 Mg3 -179.6(5) . 2_656
O13 C43 C44 O14 0.4(8) . .
C42 C43 C44 O14 -177.9(5) . .
Mg3 C43 C44 O14 0.5(5) 2_656 .
O13 C43 C44 C45 -179.1(5) . .
C42 C43 C44 C45 2.6(8) . .
Mg3 C43 C44 C45 -179.0(6) 2_656 .
O13 C43 C44 Mg1 1.2(18) . .
C42 C43 C44 Mg1 -177.1(12) . .
Mg3 C43 C44 Mg1 1.3(14) 2_656 .
O13 C43 C44 Mg3 -0.1(4) . 2_656
C42 C43 C44 Mg3 -178.4(5) . 2_656
C43 C42 C41 C46 0.5(8) . .
C56 C42 C41 C46 178.0(5) . .
O12 C26 C27 C22 -178.7(5) . .
C25 C26 C27 C22 0.8(8) . .
Mg7 C26 C27 C22 175.5(15) . .
O12 C26 C27 C28 -1.8(9) . .
C25 C26 C27 C28 177.6(5) . .
Mg7 C26 C27 C28 -8(2) . .
C23 C22 C27 C26 -0.6(8) . .
C23 C22 C27 C28 -177.3(5) . .
Mg6 O10 C24 C23 175.7(5) . .
Mg6 O10 C24 C25 -5.3(6) . .
C22 C23 C24 O10 177.0(5) . .
C21 C23 C24 O10 1.1(8) . .
C22 C23 C24 C25 -1.9(8) . .
C21 C23 C24 C25 -177.8(5) . .
C22 C23 C24 Mg6 -170.4(15) . .
C21 C23 C24 Mg6 14(2) . .
O19 C54 C55 C52 -177.6(5) . .
C53 C54 C55 C52 2.9(9) . .
Mg4 C54 C55 C52 167.2(12) 2_656 .
O19 C54 C55 C56 -1.4(8) . .
C53 C54 C55 C56 179.2(5) . .
Mg4 C54 C55 C56 -16.6(18) 2_656 .
C55 C52 C55 C54 -2.5(11) 6_565 .
C55 C52 C55 C56 -178.8(4) 6_565 .
O1 C3 C2 C1 178.1(4) . .
C4 C3 C2 C1 -1.1(7) . .
Mg1 C3 C2 C1 -171.4(13) . .
O1 C3 C2 C28 0.9(8) . .
C4 C3 C2 C28 -178.4(5) . .
Mg1 C3 C2 C28 11.3(18) . .
C6 C1 C2 C3 1.1(7) . .
C6 C1 C2 C28 178.3(4) . .
Mg2 O3 C5 C4 6.2(6) . .
Mg2 O3 C5 C6 -173.3(4) . .
O2 C4 C5 O3 -3.9(8) . .
C3 C4 C5 O3 177.7(5) . .
Mg2 C4 C5 O3 -4.4(4) . .
Mg1 C4 C5 O3 -3.7(16) . .
O2 C4 C5 C6 175.7(5) . .
C3 C4 C5 C6 -2.7(8) . .
Mg2 C4 C5 C6 175.1(5) . .
Mg1 C4 C5 C6 175.8(10) . .
O2 C4 C5 Mg2 0.5(4) . .
C3 C4 C5 Mg2 -177.9(5) . .
Mg1 C4 C5 Mg2 0.7(13) . .
C1 C6 C5 O3 -177.8(5) . .
C7 C6 C5 O3 -0.4(7) . .
C1 C6 C5 C4 2.7(8) . .
C7 C6 C5 C4 -179.9(4) . .
C1 C6 C5 Mg2 163.6(13) . .
C7 C6 C5 Mg2 -19.0(18) . .
C49 C48 C49 C50 1.7(11) 6_565 .
C49 C48 C49 C47 178.0(4) 6_565 .
C42 C41 C46 C45 0.8(8) . .
C42 C41 C46 C47 -177.2(5) . .
C3 C2 C28 C27 87.7(6) . .
C1 C2 C28 C27 -89.4(5) . .
C3 C2 C28 C38 -143.7(5) . .
C1 C2 C28 C38 39.2(7) . .
C26 C27 C28 C2 -85.0(6) . .
C22 C27 C28 C2 91.7(6) . .
C26 C27 C28 C38 147.4(6) . .
C22 C27 C28 C38 -35.9(8) . .
Mg1 O15 C45 C44 6.1(6) . .
Mg1 O15 C45 C46 -176.9(4) . .
O14 C44 C45 O15 -3.7(8) . .
C43 C44 C45 O15 175.8(5) . .
Mg1 C44 C45 O15 -4.3(4) . .
Mg3 C44 C45 O15 -0.8(18) 2_656 .
O14 C44 C45 C46 179.3(5) . .
C43 C44 C45 C46 -1.2(8) . .
Mg1 C44 C45 C46 178.7(5) . .
Mg3 C44 C45 C46 -177.9(12) 2_656 .
O14 C44 C45 Mg1 0.6(5) . .
C43 C44 C45 Mg1 -179.9(6) . .
Mg3 C44 C45 Mg1 3.5(14) 2_656 .
C41 C46 C45 O15 -177.3(5) . .
C47 C46 C45 O15 0.8(8) . .
C41 C46 C45 C44 -0.4(8) . .
C47 C46 C45 C44 177.6(5) . .
C41 C46 C45 Mg1 174.8(12) . .
C47 C46 C45 Mg1 -7.2(17) . .
C13 C14 C32 C33 -171.5(5) . .
C16 C14 C32 C33 63.2(7) . .
Mg7 O16 C50 C49 176.8(5) . .
Mg7 O16 C50 C51 -1.4(7) . .
C48 C49 C50 O16 178.8(6) . .
C47 C49 C50 O16 2.5(9) . .
C48 C49 C50 C51 -3.2(10) . .
C47 C49 C50 C51 -179.5(6) . .
C48 C49 C50 Mg7 -172.1(15) . .
C47 C49 C50 Mg7 12(2) . .
Mg7 O11 C25 C26 -1.1(7) . .
Mg6 O11 C25 C26 -178.7(5) . .
Mg7 O11 C25 C24 179.9(5) . .
Mg6 O11 C25 C24 2.3(7) . .
Mg6 O11 C25 Mg7 -177.6(6) . .
Mg7 O11 C25 Mg6 177.6(6) . .
O12 C26 C25 O11 -1.1(9) . .
C27 C26 C25 O11 179.4(6) . .
Mg7 C26 C25 O11 0.7(5) . .
O12 C26 C25 C24 177.9(5) . .
C27 C26 C25 C24 -1.6(9) . .
Mg7 C26 C25 C24 179.7(6) . .
O12 C26 C25 Mg7 -1.8(5) . .
C27 C26 C25 Mg7 178.7(6) . .
O12 C26 C25 Mg6 -4.1(18) . .
C27 C26 C25 Mg6 176.5(12) . .
Mg7 C26 C25 Mg6 -2.2(15) . .
O10 C24 C25 O11 2.1(9) . .
C23 C24 C25 O11 -178.8(5) . .
Mg6 C24 C25 O11 -1.6(5) . .
O10 C24 C25 C26 -176.9(5) . .
C23 C24 C25 C26 2.2(9) . .
Mg6 C24 C25 C26 179.4(6) . .
O10 C24 C25 Mg7 2.3(17) . .
C23 C24 C25 Mg7 -178.7(11) . .
Mg6 C24 C25 Mg7 -1.5(13) . .
O10 C24 C25 Mg6 3.7(4) . .
C23 C24 C25 Mg6 -177.2(5) . .
C41 C42 C56 C55 -92.0(6) . .
C43 C42 C56 C55 85.5(6) . .
C41 C42 C56 C60 35.7(7) . .
C43 C42 C56 C60 -146.9(5) . .
C54 C55 C56 C42 -87.0(6) . .
C52 C55 C56 C42 89.2(7) . .
C54 C55 C56 C60 145.3(5) . .
C52 C55 C56 C60 -38.5(7) . .
C9 C7 C29 C30 172.3(5) . .
C6 C7 C29 C30 -61.1(6) . .
Mg7 O17 C51 C50 -2.9(10) 6_565 6_565
Mg7 O17 C51 C50 179.1(6) . 6_565
Mg7 O17 C51 C50 -179.1(6) 6_565 .
Mg7 O17 C51 C50 2.9(10) . .
Mg7 O17 C51 Mg7 -178.1(8) . 6_565
Mg7 O17 C51 Mg7 178.1(8) 6_565 .
O16 C50 C51 O17 -1.0(11) . .
C49 C50 C51 O17 -179.2(7) . .
Mg7 C50 C51 O17 -2.0(7) . .
O16 C50 C51 C50 -177.2(5) . 6_565
C49 C50 C51 C50 4.6(13) . 6_565
Mg7 C50 C51 C50 -178.2(8) . 6_565
O16 C50 C51 Mg7 -3(2) . 6_565
C49 C50 C51 Mg7 178.7(16) . 6_565
Mg7 C50 C51 Mg7 -4.1(19) . 6_565
O16 C50 C51 Mg7 1.0(5) . .
C49 C50 C51 Mg7 -177.2(6) . .
C41 C46 C47 C49 90.4(6) . .
C45 C46 C47 C49 -87.5(6) . .
C41 C46 C47 C57 -39.3(7) . .
C45 C46 C47 C57 142.8(5) . .
C50 C49 C47 C46 85.6(6) . .
C48 C49 C47 C46 -90.5(7) . .
C50 C49 C47 C57 -144.6(6) . .
C48 C49 C47 C57 39.2(8) . .
C20 C21 C35 C36 -61.7(7) . .
C23 C21 C35 C36 171.3(5) . .
C2 C28 C38 C39 59.6(8) . .
C27 C28 C38 C39 -174.8(6) . .
C14 C32 C33 C34 -176.3(6) . .
C42 C56 C60 C61 173.4(5) . .
C55 C56 C60 C61 -60.3(7) . .
C28 C38 C39 C40 -178.0(10) . .
C46 C47 C57 C58 -62.5(13) . .
C49 C47 C57 C58 169.9(12) . .
C7 C29 C30 C31 -178.5(7) . .
C56 C60 C61 C62 177.9(6) . .
C21 C35 C36 C37 -178.5(9) . .
Mg2 O2O C4S N2S 159.2(9) . .
C5S N2S C4S O2O -8(2) . .
C6S N2S C4S O2O 178.2(11) . .
C47 C57 C58 C59 -132.6(13) . .
