#------------------------------------------------------------------------------
#$Date: 2017-10-21 04:26:56 +0300 (Sat, 21 Oct 2017) $
#$Revision: 202238 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/08/7120809.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_7120809
loop_
_publ_author_name
'Zhang, Chen'
'Patil, Rahul S.'
'Barnes, Charles L.'
'Atwood, Jerry L.'
_publ_section_title
;
 Novel Magnesium-Seamed Organic Nanocapsules with Hierarchical Structural
 Complexity
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC07390A
_journal_year                    2017
_chemical_absolute_configuration rmad
_chemical_formula_moiety         6(C40H36O12)6(C5H9NO2)2(C3H6NO)30O24Mg
_chemical_formula_sum            'C276 H282 Mg24 N8 O116'
_chemical_formula_weight         6150.52
_chemical_name_common            'PgC3, Pro, DMF, Mg'
_chemical_name_systematic
'C-propylpyrogallol[4]arene, proline, dimethylformamide, magnesium'
_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-2014/7
_audit_update_record
;
2017-05-16 deposited with the CCDC.
2017-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.007(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   28.6297(8)
_cell_length_b                   35.3408(10)
_cell_length_c                   21.5450(6)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.43
_cell_measurement_theta_min      2.48
_cell_volume                     19064.7(10)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0647
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            220863
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        65.214
_diffrn_reflns_theta_max         65.214
_diffrn_reflns_theta_min         2.162
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.745
_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            blue
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_description       plate
_exptl_crystal_F_000             6420
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Flack x determined using 8829 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.230(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1903
_refine_ls_number_reflns         31872
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0867
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1848P)²+24.9758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2418
_refine_ls_wR_factor_ref         0.2736
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_full    0.961
_reflns_Friedel_fraction_max     0.961
_reflns_number_gt                23018
_reflns_number_total             31872
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc07390a2.cif
_cod_data_source_block           1_CCDC2
_cod_database_code               7120809
_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   0.817
_shelx_estimated_absorpt_t_max   0.949
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
Mg6 Mg 0.41451(12) 0.29421(8) 0.49974(16) 0.0412(7) Uani 1 1 d . .
Mg5 Mg 0.58579(13) 0.70157(8) 0.50132(17) 0.0466(7) Uani 1 1 d . .
Mg7 Mg 0.26835(11) 0.49920(10) 0.11739(14) 0.0489(6) Uani 1 1 d . .
Mg1 Mg 0.56701(13) 0.55057(8) 0.24095(18) 0.0464(7) Uani 1 1 d . .
Mg4 Mg 0.64020(15) 0.64781(10) 0.4017(2) 0.0613(9) Uani 1 1 d . .
Mg12 Mg 0.28132(15) 0.64966(10) 0.39789(18) 0.0588(9) Uani 1 1 d . .
Mg2 Mg 0.43726(12) 0.49832(10) 0.13379(18) 0.0659(8) Uani 1 1 d . .
Mg3 Mg 0.56624(15) 0.44503(9) 0.2348(3) 0.0735(13) Uani 1 1 d . .
Mg11 Mg 0.70472(15) 0.35876(10) 0.59993(18) 0.0602(9) Uani 1 1 d . .
Mg8 Mg 0.2242(2) 0.44506(9) 0.2284(3) 0.0803(14) Uani 1 1 d . .
Mg9 Mg 0.78806(18) 0.55280(9) 0.7841(2) 0.0667(10) Uani 1 1 d . .
Mg10 Mg 0.63269(18) 0.35294(14) 0.4016(2) 0.0857(15) Uani 1 1 d . .
O8C O 0.3492(3) 0.3175(2) 0.4182(3) 0.0509(16) Uani 1 1 d . .
O4A O 0.6820(3) 0.38058(16) 0.3740(3) 0.0445(15) Uani 1 1 d . .
O9B O 0.2637(2) 0.65812(16) 0.2953(3) 0.0415(14) Uani 1 1 d . .
O7A O 0.8132(3) 0.43191(16) 0.7140(3) 0.0453(15) Uani 1 1 d . .
O5C O 0.2506(3) 0.45417(16) 0.1609(4) 0.0562(18) Uani 1 1 d . .
O4C O 0.2951(3) 0.45718(17) 0.0769(4) 0.0533(17) Uani 1 1 d . .
O6A O 0.7775(2) 0.38117(16) 0.6211(3) 0.0424(14) Uani 1 1 d . .
O5B O 0.5894(3) 0.67847(18) 0.4184(4) 0.0508(16) Uani 1 1 d . .
O9C O 0.4285(2) 0.27545(16) 0.4205(3) 0.0395(14) Uani 1 1 d . .
O6C O 0.2283(3) 0.38965(16) 0.2026(4) 0.0508(17) Uani 1 1 d . .
O10C O 0.5136(2) 0.27200(17) 0.4208(3) 0.0412(14) Uani 1 1 d . .
O1A O 0.6480(3) 0.56489(16) 0.2848(4) 0.0545(18) Uani 1 1 d . .
O12C O 0.5839(3) 0.33876(18) 0.2946(3) 0.0467(15) Uani 1 1 d . .
O6B O 0.5141(3) 0.72189(17) 0.4222(3) 0.0464(15) Uani 1 1 d . .
O5A O 0.6929(2) 0.36204(16) 0.5010(3) 0.0465(15) Uani 1 1 d . .
O10A O 0.7828(3) 0.61507(16) 0.6259(3) 0.0453(15) Uani 1 1 d . .
O4B O 0.5854(2) 0.65637(15) 0.2988(3) 0.0405(14) Uani 1 1 d . .
O7B O 0.4256(3) 0.72284(17) 0.4194(3) 0.0436(14) Uani 1 1 d . .
C28C C 0.4992(4) 0.3165(2) 0.1570(4) 0.0341(19) Uani 1 1 d . .
H28C H 0.5361 0.3230 0.1665 0.041 Uiso 1 1 calc R U
O6O O 0.3751(3) 0.2435(2) 0.4956(4) 0.0598(19) Uani 1 1 d . .
O3C O 0.3826(3) 0.45608(16) 0.0838(4) 0.0528(17) Uani 1 1 d . .
O5O O 0.6217(3) 0.75211(18) 0.4953(4) 0.0565(18) Uani 1 1 d . .
O1C O 0.5449(3) 0.39051(17) 0.2066(4) 0.062(2) Uani 1 1 d . .
O3A O 0.6457(2) 0.43200(16) 0.2861(4) 0.0444(15) Uani 1 1 d . .
O1B O 0.3837(3) 0.54047(17) 0.0822(4) 0.0502(16) Uani 1 1 d . .
O3B O 0.5457(3) 0.60610(17) 0.2095(3) 0.0470(15) Uani 1 1 d . .
O11A O 0.7016(3) 0.64116(19) 0.5003(4) 0.0562(18) Uani 1 1 d . .
O11C O 0.5932(3) 0.3125(2) 0.4184(3) 0.0535(17) Uani 1 1 d . .
C10A C 0.7287(4) 0.3926(2) 0.4324(5) 0.040(2) Uani 1 1 d . .
C19C C 0.3848(3) 0.2827(2) 0.3538(5) 0.0310(18) Uani 1 1 d . .
O7C O 0.2638(2) 0.34031(16) 0.2957(3) 0.0433(14) Uani 1 1 d . .
C14C C 0.2447(4) 0.3145(2) 0.1577(4) 0.038(2) Uani 1 1 d . .
H14C H 0.2149 0.3197 0.1681 0.046 Uiso 1 1 calc R U
O9A O 0.8139(3) 0.56521(15) 0.7145(4) 0.0480(16) Uani 1 1 d . .
C20C C 0.3796(3) 0.2689(2) 0.2910(5) 0.038(2) Uani 1 1 d . .
C23B C 0.2560(4) 0.6453(2) 0.1314(5) 0.041(2) Uani 1 1 d . .
O2B O 0.4882(3) 0.54303(17) 0.1809(4) 0.0611(19) Uani 1 1 d . .
O12B O 0.2919(3) 0.54104(15) 0.0709(3) 0.0481(16) Uani 1 1 d . .
C2C C 0.4636(4) 0.3539(2) 0.1312(5) 0.038(2) Uani 1 1 d . .
C9A C 0.7681(3) 0.4113(2) 0.4317(5) 0.038(2) Uani 1 1 d . .
C19B C 0.2994(4) 0.6821(2) 0.2933(5) 0.039(2) Uani 1 1 d . .
C1C C 0.4121(4) 0.3542(2) 0.0900(5) 0.042(2) Uani 1 1 d . .
H1C H 0.3945 0.3307 0.0726 0.051 Uiso 1 1 calc R U
C22B C 0.2814(3) 0.6430(2) 0.0870(5) 0.040(2) Uani 1 1 d . .
H22B H 0.2899 0.6659 0.0717 0.049 Uiso 1 1 calc R U
O8A O 0.7933(3) 0.4989(2) 0.7571(4) 0.0657(17) Uani 1 1 d . .
C12A C 0.7782(4) 0.3921(2) 0.5630(5) 0.043(2) Uani 1 1 d . .
O12A O 0.6869(3) 0.61674(17) 0.3741(3) 0.0455(15) Uani 1 1 d . .
C10C C 0.2833(4) 0.4221(2) 0.0912(5) 0.042(2) Uani 1 1 d . .
O2A O 0.5953(2) 0.4970(2) 0.2607(4) 0.0682(18) Uani 1 1 d . .
O10B O 0.2236(3) 0.60943(17) 0.1985(4) 0.0501(16) Uani 1 1 d . .
O8B O 0.3449(3) 0.68148(18) 0.4155(3) 0.0479(16) Uani 1 1 d . .
C7C C 0.3209(4) 0.3885(2) 0.0228(5) 0.043(2) Uani 1 1 d . .
H7C H 0.3122 0.4135 -0.0021 0.051 Uiso 1 1 calc R U
O9O O 0.8668(4) 0.5536(2) 0.8702(5) 0.083(2) Uani 1 1 d . .
C13B C 0.4677(3) 0.7272(2) 0.2940(4) 0.0338(19) Uani 1 1 d . .
C6C C 0.3802(4) 0.3881(2) 0.0694(5) 0.041(2) Uani 1 1 d . .
C18C C 0.3444(3) 0.3058(2) 0.3570(5) 0.035(2) Uani 1 1 d . .
C15B C 0.3332(3) 0.71823(18) 0.2288(4) 0.0294(17) Uani 1 1 d . .
H15B H 0.3292 0.7281 0.1855 0.035 Uiso 1 1 calc R U
C15C C 0.3350(4) 0.2790(2) 0.2288(5) 0.045(2) Uani 1 1 d . .
H15C H 0.3315 0.2697 0.1854 0.054 Uiso 1 1 calc R U
C3A C 0.6775(4) 0.5319(3) 0.3027(6) 0.052(3) Uani 1 1 d . .
C7A C 0.7611(4) 0.4233(2) 0.3562(5) 0.0373(19) Uani 1 1 d . .
H7A H 0.7363 0.4046 0.3205 0.045 Uiso 1 1 calc R U
O3I O 0.5533(4) 0.4371(2) 0.3235(6) 0.088(3) Uani 1 1 d . .
C8B C 0.4634(4) 0.71631(19) 0.2300(5) 0.0358(19) Uani 1 1 d . .
H8B H 0.4339 0.7245 0.1868 0.043 Uiso 1 1 calc R U
C26C C 0.5463(4) 0.3154(2) 0.2929(5) 0.041(2) Uani 1 1 d . .
C14B C 0.4242(4) 0.7529(2) 0.2937(5) 0.042(2) Uani 1 1 d . .
H14B H 0.4415 0.7658 0.3409 0.050 Uiso 1 1 calc R U
C19A C 0.8278(4) 0.5314(2) 0.6926(6) 0.045(2) Uani 1 1 d . .
O7O O 0.1924(3) 0.4946(3) 0.0197(4) 0.093(3) Uani 1 1 d . .
C20B C 0.2942(3) 0.6944(2) 0.2265(5) 0.038(2) Uani 1 1 d . .
C27C C 0.5026(4) 0.3028(2) 0.2252(5) 0.038(2) Uani 1 1 d . .
C11A C 0.7339(4) 0.3814(3) 0.4988(5) 0.045(2) Uani 1 1 d . .
C11C C 0.2596(4) 0.4214(2) 0.1373(5) 0.041(2) Uani 1 1 d . .
C22A C 0.8162(4) 0.5716(2) 0.4938(6) 0.043(2) Uani 1 1 d . .
H22A H 0.8428 0.5563 0.4919 0.052 Uiso 1 1 calc R U
C21A C 0.8674(3) 0.5700(3) 0.6280(6) 0.045(2) Uani 1 1 d . .
H21A H 0.8719 0.5894 0.6642 0.054 Uiso 1 1 calc R U
C9C C 0.2930(4) 0.3879(2) 0.0658(5) 0.043(2) Uani 1 1 d . .
O11B O 0.2395(3) 0.54356(17) 0.1464(4) 0.0600(19) Uani 1 1 d . .
C16A C 0.8548(3) 0.4635(2) 0.6538(5) 0.040(2) Uani 1 1 d . .
C6A C 0.7329(4) 0.4632(2) 0.3359(5) 0.044(2) Uani 1 1 d . .
C9B C 0.5029(4) 0.6930(2) 0.2289(5) 0.039(2) Uani 1 1 d . .
C12B C 0.5073(3) 0.7140(2) 0.3567(5) 0.0352(19) Uani 1 1 d . .
C32A C 0.9189(3) 0.4255(3) 0.6271(5) 0.047(2) Uani 1 1 d . .
H32A H 0.9232 0.4004 0.6099 0.057 Uiso 1 1 calc R U
H32B H 0.9169 0.4446 0.5924 0.057 Uiso 1 1 calc R U
C13A C 0.8168(3) 0.4120(2) 0.5587(5) 0.038(2) Uani 1 1 d . .
C16B C 0.3788(3) 0.7286(2) 0.2928(4) 0.0330(18) Uani 1 1 d . .
N2S N 0.6239(4) 0.8029(2) 0.4325(5) 0.064(2) Uani 1 1 d . .
O7I O 0.3370(3) 0.5136(2) 0.2142(4) 0.081(2) Uani 1 1 d . .
C24B C 0.2448(4) 0.6119(2) 0.1514(5) 0.045(2) Uani 1 1 d . .
O9I O 0.7055(4) 0.5477(3) 0.6985(6) 0.107(3) Uani 1 1 d . .
O2C O 0.4865(3) 0.4548(2) 0.1767(6) 0.094(3) Uani 1 1 d . .
C33B C 0.4479(4) 0.8117(2) 0.2443(6) 0.052(3) Uani 1 1 d . .
H33A H 0.4660 0.8234 0.2921 0.063 Uiso 1 1 calc R U
H33B H 0.4749 0.7970 0.2383 0.063 Uiso 1 1 calc R U
O10I O 0.5739(3) 0.3886(3) 0.4020(5) 0.082(2) Uani 1 1 d . .
O4O O 0.6820(3) 0.6989(2) 0.3921(4) 0.0698(19) Uani 1 1 d . .
C25C C 0.5496(4) 0.3015(3) 0.3552(5) 0.049(2) Uani 1 1 d . .
C29A C 0.8125(4) 0.4226(3) 0.3527(6) 0.046(2) Uani 1 1 d . .
H29A H 0.8065 0.4354 0.3085 0.055 Uiso 1 1 calc R U
H29B H 0.8399 0.4372 0.3932 0.055 Uiso 1 1 calc R U
C23A C 0.8237(3) 0.5826(2) 0.5616(5) 0.037(2) Uani 1 1 d . .
O4I O 0.6145(4) 0.5957(2) 0.4239(6) 0.093(3) Uani 1 1 d . .
C16C C 0.2931(4) 0.3029(2) 0.2259(5) 0.039(2) Uani 1 1 d . .
C3C C 0.4910(4) 0.3880(3) 0.1599(5) 0.049(2) Uani 1 1 d . .
C21C C 0.4229(3) 0.2439(2) 0.2941(5) 0.0331(18) Uani 1 1 d . .
H21C H 0.4398 0.2309 0.3412 0.040 Uiso 1 1 calc R U
C5A C 0.6773(3) 0.4636(2) 0.3046(5) 0.0366(19) Uani 1 1 d . .
O12O O 0.2342(4) 0.6978(2) 0.3872(5) 0.084(2) Uani 1 1 d . .
C11B C 0.5477(4) 0.6907(2) 0.3566(5) 0.041(2) Uani 1 1 d . .
C5B C 0.4930(4) 0.6092(2) 0.1645(5) 0.043(2) Uani 1 1 d . .
O6I O 0.4528(3) 0.3487(2) 0.5023(5) 0.080(2) Uani 1 1 d . .
C2A C 0.7328(3) 0.5324(2) 0.3393(5) 0.0370(19) Uani 1 1 d . .
C10B C 0.5450(3) 0.6810(2) 0.2913(5) 0.0361(19) Uani 1 1 d . .
C27B C 0.2936(3) 0.6096(2) 0.0663(5) 0.0346(18) Uani 1 1 d . .
C24C C 0.5104(4) 0.2811(3) 0.3553(5) 0.043(2) Uani 1 1 d . .
C32C C 0.2267(4) 0.2851(2) 0.1016(5) 0.045(2) Uani 1 1 d . .
H32C H 0.2242 0.2606 0.1223 0.054 Uiso 1 1 calc R U
H32D H 0.2542 0.2823 0.0867 0.054 Uiso 1 1 calc R U
C12C C 0.2474(4) 0.3881(2) 0.1584(5) 0.041(2) Uani 1 1 d . .
C5C C 0.4091(4) 0.4207(3) 0.0974(6) 0.052(3) Uani 1 1 d . .
C22C C 0.4650(4) 0.2805(2) 0.2297(5) 0.0374(19) Uani 1 1 d . .
H22C H 0.4356 0.2727 0.1860 0.045 Uiso 1 1 calc R U
C15A C 0.8666(3) 0.4975(3) 0.6330(4) 0.0428(16) Uani 1 1 d . .
H15A H 0.8838 0.4971 0.6049 0.051 Uiso 1 1 calc R U
C4C C 0.4623(5) 0.4228(3) 0.1431(7) 0.067(3) Uani 1 1 d . .
C3B C 0.4087(4) 0.5748(2) 0.0990(5) 0.040(2) Uani 1 1 d . .
O1I O 0.5714(4) 0.5529(3) 0.3390(5) 0.090(3) Uani 1 1 d . .
C32B C 0.4038(4) 0.7842(2) 0.2397(5) 0.038(2) Uani 1 1 d . .
H32E H 0.3769 0.7990 0.2459 0.046 Uiso 1 1 calc R U
H32F H 0.3855 0.7729 0.1917 0.046 Uiso 1 1 calc R U
C20A C 0.8540(4) 0.5330(2) 0.6519(5) 0.042(2) Uani 1 1 d . .
C38C C 0.4761(5) 0.2852(2) 0.0975(6) 0.051(2) Uani 1 1 d . .
H38A H 0.4393 0.2787 0.0870 0.062 Uiso 1 1 calc R U
H38B H 0.4743 0.2954 0.0536 0.062 Uiso 1 1 calc R U
C4A C 0.6494(3) 0.4991(3) 0.2887(4) 0.0488(18) Uani 1 1 d . .
C23C C 0.4654(3) 0.2681(2) 0.2913(5) 0.039(2) Uani 1 1 d . .
C17C C 0.3001(3) 0.3166(2) 0.2894(5) 0.0347(18) Uani 1 1 d . .
N1W N 0.4652(4) 0.5638(3) 0.3089(7) 0.091(4) Uani 1 1 d . .
H1W1 H 0.4869 0.5535 0.3522 0.110 Uiso 1 1 calc R U
H1W2 H 0.4728 0.5531 0.2765 0.110 Uiso 1 1 calc R U
C29C C 0.2997(4) 0.3580(3) -0.0365(5) 0.051(2) Uani 1 1 d . .
H29C H 0.3213 0.3586 -0.0611 0.061 Uiso 1 1 calc R U
H29D H 0.3039 0.3327 -0.0149 0.061 Uiso 1 1 calc R U
C25A C 0.7373(4) 0.6175(2) 0.4979(5) 0.042(2) Uani 1 1 d . .
C24A C 0.7819(4) 0.6050(2) 0.5614(5) 0.041(2) Uani 1 1 d . .
C8A C 0.8119(4) 0.4218(2) 0.4943(5) 0.038(2) Uani 1 1 d . .
H8A H 0.8395 0.4361 0.4929 0.046 Uiso 1 1 calc R U
O12I O 0.3322(5) 0.6018(3) 0.4050(8) 0.134(5) Uani 1 1 d . .
C30C C 0.2410(6) 0.3644(4) -0.0907(7) 0.082(4) Uani 1 1 d . .
H30A H 0.2190 0.3643 -0.0667 0.099 Uiso 1 1 calc R U
H30B H 0.2365 0.3891 -0.1145 0.099 Uiso 1 1 calc R U
C18A C 0.8166(4) 0.4988(3) 0.7149(4) 0.051(2) Uani 1 1 d . .
O3O O 0.5685(4) 0.4537(3) 0.1389(6) 0.103(3) Uani 1 1 d . .
C1A C 0.7593(3) 0.4965(3) 0.3553(4) 0.0425(17) Uani 1 1 d . .
H1A H 0.7972 0.4960 0.3806 0.051 Uiso 1 1 calc R U
O2I O 0.4165(4) 0.5041(4) 0.2211(5) 0.102(3) Uani 1 1 d . .
C29B C 0.4811(4) 0.7098(3) 0.1012(5) 0.049(2) Uani 1 1 d . .
H29E H 0.4445 0.7180 0.0888 0.059 Uiso 1 1 calc R U
H29F H 0.4797 0.6986 0.0582 0.059 Uiso 1 1 calc R U
C17A C 0.8293(4) 0.4627(2) 0.6938(5) 0.040(2) Uani 1 1 d . .
C6B C 0.4681(4) 0.6437(3) 0.1356(5) 0.043(2) Uani 1 1 d . .
O2O O 0.4544(4) 0.5036(3) 0.0436(6) 0.115(4) Uani 1 1 d . .
C21B C 0.2461(3) 0.6832(2) 0.1559(5) 0.0374(19) Uani 1 1 d . .
H21B H 0.2155 0.6794 0.1656 0.045 Uiso 1 1 calc R U
C35B C 0.2284(4) 0.7149(2) 0.0978(5) 0.045(2) Uani 1 1 d . .
H35A H 0.2242 0.7391 0.1180 0.054 Uiso 1 1 calc R U
H35B H 0.2569 0.7185 0.0849 0.054 Uiso 1 1 calc R U
C13C C 0.2589(4) 0.3523(2) 0.1326(4) 0.038(2) Uani 1 1 d . .
O11I O 0.6643(4) 0.4044(3) 0.6023(6) 0.106(3) Uani 1 1 d . .
C18B C 0.3428(4) 0.6926(3) 0.3539(5) 0.048(2) Uani 1 1 d . .
C14A C 0.8669(3) 0.4258(2) 0.6291(5) 0.038(2) Uani 1 1 d . .
H14A H 0.8715 0.4069 0.6661 0.046 Uiso 1 1 calc R U
C2B C 0.3831(4) 0.6105(3) 0.0690(5) 0.043(2) Uani 1 1 d . .
C39C C 0.5090(4) 0.2506(3) 0.1187(5) 0.048(2) Uani 1 1 d . .
H39A H 0.5133 0.2419 0.1649 0.058 Uiso 1 1 calc R U
H39B H 0.5449 0.2569 0.1257 0.058 Uiso 1 1 calc R U
C35C C 0.4026(4) 0.2120(2) 0.2349(6) 0.053(3) Uani 1 1 d . .
H35C H 0.3732 0.1977 0.2357 0.064 Uiso 1 1 calc R U
H35D H 0.3885 0.2239 0.1876 0.064 Uiso 1 1 calc R U
C38A C 0.8154(4) 0.5678(3) 0.3541(6) 0.051(2) Uani 1 1 d . .
H38C H 0.8351 0.5916 0.3744 0.061 Uiso 1 1 calc R U
H38D H 0.8383 0.5466 0.3828 0.061 Uiso 1 1 calc R U
C8C C 0.2807(3) 0.3534(2) 0.0908(4) 0.0353(19) Uani 1 1 d . .
H8C H 0.2887 0.3300 0.0762 0.042 Uiso 1 1 calc R U
C36B C 0.1777(4) 0.7062(3) 0.0327(5) 0.050(2) Uani 1 1 d . .
H36A H 0.1486 0.7036 0.0447 0.060 Uiso 1 1 calc R U
H36B H 0.1812 0.6820 0.0124 0.060 Uiso 1 1 calc R U
C25B C 0.2542(4) 0.5767(3) 0.1263(6) 0.051(2) Uani 1 1 d . .
C4Q C 0.3965(6) 0.3845(4) 0.2759(9) 0.101(5) Uani 1 1 d . .
H4Q1 H 0.3823 0.3819 0.3094 0.121 Uiso 1 1 calc R U
H4Q2 H 0.3749 0.3685 0.2338 0.121 Uiso 1 1 calc R U
C1B C 0.4121(4) 0.6429(2) 0.0885(4) 0.0350(19) Uani 1 1 d . .
H1B H 0.3941 0.6662 0.0698 0.042 Uiso 1 1 calc R U
C28A C 0.7626(4) 0.5680(2) 0.3603(5) 0.039(2) Uani 1 1 d . .
H28A H 0.7388 0.5872 0.3250 0.047 Uiso 1 1 calc R U
C38B C 0.3016(4) 0.6387(3) -0.0368(5) 0.051(2) Uani 1 1 d . .
H38E H 0.3086 0.6639 -0.0137 0.061 Uiso 1 1 calc R U
H38F H 0.3228 0.6371 -0.0620 0.061 Uiso 1 1 calc R U
O5I O 0.5496(7) 0.6480(3) 0.5063(7) 0.142(5) Uani 1 1 d . .
C27A C 0.7720(4) 0.5820(2) 0.4302(6) 0.041(2) Uani 1 1 d . .
C4B C 0.4626(4) 0.5757(2) 0.1477(5) 0.042(2) Uani 1 1 d . .
C17B C 0.3827(4) 0.7159(2) 0.3561(5) 0.041(2) Uani 1 1 d . .
C28B C 0.3215(4) 0.6084(2) 0.0206(4) 0.044(2) Uani 1 1 d . .
H28B H 0.3132 0.5833 -0.0038 0.052 Uiso 1 1 calc R U
C36A C 0.9689(4) 0.5612(4) 0.6997(8) 0.084(4) Uani 1 1 d . .
H36C H 0.9709 0.5815 0.7327 0.100 Uiso 1 1 calc R U
H36D H 0.9637 0.5369 0.7185 0.100 Uiso 1 1 calc R U
C35A C 0.9197(4) 0.5685(3) 0.6271(6) 0.058(3) Uani 1 1 d . .
H35E H 0.9248 0.5928 0.6083 0.069 Uiso 1 1 calc R U
H35F H 0.9176 0.5482 0.5941 0.069 Uiso 1 1 calc R U
C1Q C 0.5428(6) 0.4120(4) 0.3584(7) 0.077(3) Uani 1 1 d . .
C26B C 0.2793(4) 0.5760(2) 0.0892(5) 0.046(2) Uani 1 1 d . .
C2W C 0.4047(4) 0.5576(3) 0.2873(7) 0.072(3) Uani 1 1 d . .
H2W H 0.4008 0.5524 0.3302 0.086 Uiso 1 1 calc R U
C7B C 0.4995(4) 0.6795(2) 0.1591(5) 0.042(2) Uani 1 1 d . .
H7B H 0.5368 0.6727 0.1707 0.051 Uiso 1 1 calc R U
C31C C 0.2242(16) 0.3338(11) -0.1429(19) 0.250 Uiso 1 1 d . U
H31A H 0.1866 0.3373 -0.1783 0.375 Uiso 1 1 calc R U
H31B H 0.2461 0.3342 -0.1665 0.375 Uiso 1 1 calc R U
H31C H 0.2287 0.3094 -0.1189 0.375 Uiso 1 1 calc R U
C33A C 0.9676(4) 0.4333(3) 0.6970(6) 0.065(3) Uani 1 1 d . .
H33C H 0.9707 0.4139 0.7319 0.079 Uiso 1 1 calc R U
H33D H 0.9638 0.4583 0.7149 0.079 Uiso 1 1 calc R U
C5Q C 0.3944(7) 0.4242(5) 0.2546(11) 0.131(7) Uani 1 1 d . .
H5Q1 H 0.3698 0.4389 0.2655 0.157 Uiso 1 1 calc R U
H5Q2 H 0.3821 0.4261 0.2032 0.157 Uiso 1 1 calc R U
C5P C 0.6616(7) 0.4667(4) 0.4632(10) 0.103(5) Uani 1 1 d . .
H5P1 H 0.6546 0.4444 0.4850 0.124 Uiso 1 1 calc R U
H5P2 H 0.6722 0.4580 0.4280 0.124 Uiso 1 1 calc R U
C4S C 0.6137(4) 0.7679(3) 0.4410(6) 0.057(2) Uani 1 1 d . .
C30B C 0.5192(6) 0.7458(3) 0.1246(8) 0.073(3) Uani 1 1 d . .
H30C H 0.5012 0.7655 0.0879 0.088 Uiso 1 1 calc R U
H30D H 0.5215 0.7556 0.1690 0.088 Uiso 1 1 calc R U
C3Q C 0.4507(6) 0.3733(3) 0.3088(11) 0.110(6) Uani 1 1 d . .
H3Q1 H 0.4597 0.3635 0.2728 0.132 Uiso 1 1 calc R U
H3Q2 H 0.4575 0.3531 0.3439 0.132 Uiso 1 1 calc R U
C37B C 0.1638(5) 0.7383(4) -0.0228(6) 0.081(4) Uani 1 1 d . .
H37A H 0.1302 0.7322 -0.0656 0.121 Uiso 1 1 calc R U
H37B H 0.1599 0.7623 -0.0028 0.121 Uiso 1 1 calc R U
H37C H 0.1924 0.7406 -0.0350 0.121 Uiso 1 1 calc R U
O8I O 0.3034(7) 0.4456(4) 0.3192(9) 0.175(7) Uani 1 1 d . .
C34C C 0.1578(7) 0.2648(3) -0.0217(7) 0.105(6) Uani 1 1 d . .
H34A H 0.1232 0.2717 -0.0619 0.158 Uiso 1 1 calc R U
H34B H 0.1849 0.2643 -0.0370 0.158 Uiso 1 1 calc R U
H34C H 0.1552 0.2397 -0.0041 0.158 Uiso 1 1 calc R U
O1O O 0.5665(6) 0.5431(4) 0.1374(6) 0.150(6) Uani 1 1 d . .
C34B C 0.4264(6) 0.8417(4) 0.1904(8) 0.099(5) Uani 1 1 d . .
H34D H 0.4556 0.8581 0.1955 0.148 Uiso 1 1 calc R U
H34E H 0.4092 0.8302 0.1430 0.148 Uiso 1 1 calc R U
H34F H 0.4002 0.8566 0.1968 0.148 Uiso 1 1 calc R U
C1W C 0.3840(6) 0.5227(5) 0.2348(7) 0.088(4) Uani 1 1 d . .
C33C C 0.1730(5) 0.2930(3) 0.0358(6) 0.067(3) Uani 1 1 d . .
H33E H 0.1449 0.2937 0.0499 0.080 Uiso 1 1 calc R U
H33F H 0.1745 0.3183 0.0171 0.080 Uiso 1 1 calc R U
C26A C 0.7323(4) 0.6062(2) 0.4332(5) 0.044(2) Uani 1 1 d . .
C4P C 0.7029(7) 0.4898(4) 0.5164(14) 0.152(9) Uani 1 1 d . .
H4P1 H 0.7032 0.4861 0.5622 0.182 Uiso 1 1 calc R U
H4P2 H 0.7380 0.4815 0.5227 0.182 Uiso 1 1 calc R U
N1P N 0.6112(4) 0.4925(3) 0.4270(7) 0.104(4) Uani 1 1 d . .
H1P1 H 0.5986 0.4935 0.3793 0.125 Uiso 1 1 calc R U
H1P2 H 0.5850 0.4836 0.4354 0.125 Uiso 1 1 calc R U
C40C C 0.4867(7) 0.2186(3) 0.0667(7) 0.097(5) Uani 1 1 d . .
H40A H 0.5108 0.1968 0.0847 0.146 Uiso 1 1 calc R U
H40B H 0.4515 0.2115 0.0602 0.146 Uiso 1 1 calc R U
H40C H 0.4832 0.2265 0.0210 0.146 Uiso 1 1 calc R U
C6S C 0.6413(11) 0.8284(4) 0.4920(11) 0.171(11) Uani 1 1 d . .
H6S1 H 0.6475 0.8536 0.4783 0.257 Uiso 1 1 calc R U
H6S2 H 0.6138 0.8300 0.5065 0.257 Uiso 1 1 calc R U
H6S3 H 0.6746 0.8189 0.5317 0.257 Uiso 1 1 calc R U
C34A C 1.0191(4) 0.4330(4) 0.6892(7) 0.083(4) Uani 1 1 d . .
H34G H 1.0503 0.4382 0.7354 0.125 Uiso 1 1 calc R U
H34H H 1.0231 0.4081 0.6722 0.125 Uiso 1 1 calc R U
H34I H 1.0162 0.4525 0.6552 0.125 Uiso 1 1 calc R U
C36C C 0.4462(5) 0.1858(3) 0.2466(7) 0.076(4) Uani 1 1 d . .
H36E H 0.4618 0.1751 0.2951 0.091 Uiso 1 1 calc R U
H36F H 0.4746 0.1999 0.2430 0.091 Uiso 1 1 calc R U
C1P C 0.6025(6) 0.5626(4) 0.4029(9) 0.094(4) Uani 1 1 d . .
N1Q N 0.4494(5) 0.4381(3) 0.2963(7) 0.086(3) Uani 1 1 d . .
H1Q1 H 0.4497 0.4589 0.3215 0.103 Uiso 1 1 calc R U
H1Q2 H 0.4619 0.4451 0.2664 0.103 Uiso 1 1 calc R U
C30A C 0.8334(6) 0.3836(4) 0.3543(8) 0.093(4) Uani 1 1 d . .
H30E H 0.8044 0.3677 0.3183 0.111 Uiso 1 1 calc R U
H30F H 0.8450 0.3721 0.4015 0.111 Uiso 1 1 calc R U
O8O O 0.1326(9) 0.4472(5) 0.1363(9) 0.214(10) Uani 1 1 d . .
C39A C 0.8058(6) 0.5638(4) 0.2784(8) 0.092(4) Uani 1 1 d . .
H39C H 0.7856 0.5401 0.2581 0.110 Uiso 1 1 calc R U
H39D H 0.7829 0.5851 0.2499 0.110 Uiso 1 1 calc R U
C2Q C 0.4850(5) 0.4085(4) 0.3460(8) 0.087(4) Uani 1 1 d . .
H2Q H 0.4859 0.4118 0.3926 0.104 Uiso 1 1 calc R U
C37A C 1.0211(5) 0.5597(5) 0.6998(10) 0.112(6) Uani 1 1 d . .
H37D H 1.0500 0.5550 0.7481 0.169 Uiso 1 1 calc R U
H37E H 1.0202 0.5392 0.6685 0.169 Uiso 1 1 calc R U
H37F H 1.0274 0.5839 0.6827 0.169 Uiso 1 1 calc R U
C4W C 0.4218(6) 0.6252(4) 0.3005(11) 0.128(7) Uani 1 1 d . .
H4W1 H 0.4147 0.6492 0.2736 0.153 Uiso 1 1 calc R U
H4W2 H 0.4224 0.6299 0.3461 0.153 Uiso 1 1 calc R U
C37C C 0.4258(7) 0.1524(3) 0.1907(8) 0.089(4) Uani 1 1 d . .
H37G H 0.4557 0.1356 0.2000 0.134 Uiso 1 1 calc R U
H37H H 0.3981 0.1381 0.1948 0.134 Uiso 1 1 calc R U
H37I H 0.4110 0.1628 0.1427 0.134 Uiso 1 1 calc R U
C31A C 0.8812(8) 0.3839(6) 0.3390(13) 0.154(9) Uani 1 1 d . .
H31D H 0.8938 0.3580 0.3405 0.232 Uiso 1 1 calc R U
H31E H 0.8697 0.3948 0.2920 0.232 Uiso 1 1 calc R U
H31F H 0.9102 0.3992 0.3750 0.232 Uiso 1 1 calc R U
C39B C 0.2454(6) 0.6364(4) -0.0889(6) 0.078(4) Uani 1 1 d . .
H39E H 0.2241 0.6442 -0.0661 0.094 Uiso 1 1 calc R U
H39F H 0.2365 0.6097 -0.1037 0.094 Uiso 1 1 calc R U
C5W C 0.4726(11) 0.6063(5) 0.3109(12) 0.151(9) Uani 1 1 d . .
H5W1 H 0.5029 0.6139 0.3572 0.181 Uiso 1 1 calc R U
H5W2 H 0.4805 0.6142 0.2729 0.181 Uiso 1 1 calc R U
C5S C 0.6130(6) 0.8193(3) 0.3638(8) 0.087(4) Uani 1 1 d . .
H5S1 H 0.6239 0.8459 0.3704 0.131 Uiso 1 1 calc R U
H5S2 H 0.6331 0.8054 0.3451 0.131 Uiso 1 1 calc R U
H5S3 H 0.5747 0.8175 0.3301 0.131 Uiso 1 1 calc R U
C2P C 0.6303(7) 0.5313(4) 0.4607(8) 0.097(4) Uani 1 1 d . .
H2P H 0.6198 0.5348 0.4983 0.116 Uiso 1 1 calc R U
C3W C 0.3809(7) 0.5935(5) 0.2562(9) 0.126(7) Uani 1 1 d . .
H3W1 H 0.3471 0.5971 0.2574 0.152 Uiso 1 1 calc R U
H3W2 H 0.3731 0.5946 0.2061 0.152 Uiso 1 1 calc R U
C40A C 0.8533(7) 0.5632(6) 0.2704(13) 0.145(8) Uani 1 1 d . .
H40D H 0.8429 0.5606 0.2201 0.218 Uiso 1 1 calc R U
H40E H 0.8731 0.5869 0.2888 0.218 Uiso 1 1 calc R U
H40F H 0.8759 0.5418 0.2970 0.218 Uiso 1 1 calc R U
C31B C 0.5708(9) 0.7425(8) 0.1358(14) 0.224(17) Uani 1 1 d . .
H31G H 0.5887 0.7671 0.1498 0.335 Uiso 1 1 calc R U
H31H H 0.5903 0.7240 0.1736 0.335 Uiso 1 1 calc R U
H31I H 0.5699 0.7340 0.0920 0.335 Uiso 1 1 calc R U
C3P C 0.6958(7) 0.5267(5) 0.4992(12) 0.139(8) Uani 1 1 d . .
H3P1 H 0.7094 0.5331 0.4660 0.167 Uiso 1 1 calc R U
H3P2 H 0.7138 0.5429 0.5419 0.167 Uiso 1 1 calc R U
C40B C 0.2289(5) 0.6605(4) -0.1547(6) 0.085(4) Uani 1 1 d . .
H40G H 0.1906 0.6574 -0.1871 0.127 Uiso 1 1 calc R U
H40H H 0.2366 0.6872 -0.1409 0.127 Uiso 1 1 calc R U
H40I H 0.2490 0.6526 -0.1786 0.127 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'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O11C Mg6 O8C 100.7(3) 2_656 .
O11C Mg6 O9C 175.7(3) 2_656 .
O8C Mg6 O9C 83.0(3) . .
O11C Mg6 O10C 83.4(3) 2_656 2_656
O8C Mg6 O10C 174.2(3) . 2_656
O9C Mg6 O10C 92.8(3) . 2_656
O11C Mg6 O6O 91.5(3) 2_656 .
O8C Mg6 O6O 93.5(3) . .
O9C Mg6 O6O 90.4(3) . .
O10C Mg6 O6O 90.5(3) 2_656 .
O11C Mg6 O6I 87.8(3) 2_656 .
O8C Mg6 O6I 84.5(3) . .
O9C Mg6 O6I 90.5(3) . .
O10C Mg6 O6I 91.5(3) 2_656 .
O6O Mg6 O6I 177.7(3) . .
O11C Mg6 C18C 127.2(3) 2_656 .
O8C Mg6 C18C 26.6(2) . .
O9C Mg6 C18C 56.6(2) . .
O10C Mg6 C18C 149.4(3) 2_656 .
O6O Mg6 C18C 89.7(3) . .
O6I Mg6 C18C 89.0(3) . .
O11C Mg6 C25C 27.8(3) 2_656 2_656
O8C Mg6 C25C 128.4(3) . 2_656
O9C Mg6 C25C 148.3(3) . 2_656
O10C Mg6 C25C 55.6(3) 2_656 2_656
O6O Mg6 C25C 91.4(3) . 2_656
O6I Mg6 C25C 89.0(3) . 2_656
C18C Mg6 C25C 155.0(3) . 2_656
O11C Mg6 C24C 55.1(3) 2_656 2_656
O8C Mg6 C24C 155.6(3) . 2_656
O9C Mg6 C24C 121.0(3) . 2_656
O10C Mg6 C24C 28.2(3) 2_656 2_656
O6O Mg6 C24C 90.6(3) . 2_656
O6I Mg6 C24C 90.8(3) . 2_656
C18C Mg6 C24C 177.6(3) . 2_656
C25C Mg6 C24C 27.4(3) 2_656 2_656
O11C Mg6 C19C 156.8(3) 2_656 .
O8C Mg6 C19C 56.3(2) . .
O9C Mg6 C19C 27.1(2) . .
O10C Mg6 C19C 119.8(3) 2_656 .
O6O Mg6 C19C 88.0(3) . .
O6I Mg6 C19C 91.8(3) . .
C18C Mg6 C19C 29.7(2) . .
C25C Mg6 C19C 175.4(3) 2_656 .
C24C Mg6 C19C 148.0(3) 2_656 .
O11C Mg6 Mg10 21.7(2) 2_656 2_656
O8C Mg6 Mg10 80.1(2) . 2_656
O9C Mg6 Mg10 160.8(2) . 2_656
O10C Mg6 Mg10 103.4(2) 2_656 2_656
O6O Mg6 Mg10 99.6(2) . 2_656
O6I Mg6 Mg10 79.0(3) . 2_656
C18C Mg6 Mg10 106.7(2) . 2_656
C25C Mg6 Mg10 48.5(2) 2_656 2_656
C24C Mg6 Mg10 75.5(2) 2_656 2_656
C19C Mg6 Mg10 136.16(19) . 2_656
O5B Mg5 O7B 174.2(3) . 2_656
O5B Mg5 O8B 101.0(3) . 2_656
O7B Mg5 O8B 82.8(3) 2_656 2_656
O5B Mg5 O6B 82.3(3) . .
O7B Mg5 O6B 93.8(3) 2_656 .
O8B Mg5 O6B 176.3(3) 2_656 .
O5B Mg5 O5O 93.0(3) . .
O7B Mg5 O5O 91.2(3) 2_656 .
O8B Mg5 O5O 93.0(3) 2_656 .
O6B Mg5 O5O 88.5(3) . .
O5B Mg5 O5I 85.5(4) . .
O7B Mg5 O5I 90.4(4) 2_656 .
O8B Mg5 O5I 86.4(5) 2_656 .
O6B Mg5 O5I 92.1(5) . .
O5O Mg5 O5I 178.3(5) . .
O5B Mg5 C11B 27.3(3) . .
O7B Mg5 C11B 148.9(3) 2_656 .
O8B Mg5 C11B 128.2(3) 2_656 .
O6B Mg5 C11B 55.2(3) . .
O5O Mg5 C11B 89.2(3) . .
O5I Mg5 C11B 89.9(4) . .
O5B Mg5 C17B 157.0(3) . 2_656
O7B Mg5 C17B 26.8(3) 2_656 2_656
O8B Mg5 C17B 56.1(3) 2_656 2_656
O6B Mg5 C17B 120.5(3) . 2_656
O5O Mg5 C17B 90.4(3) . 2_656
O5I Mg5 C17B 90.6(4) . 2_656
C11B Mg5 C17B 175.7(3) . 2_656
O5B Mg5 C18B 128.2(3) . 2_656
O7B Mg5 C18B 55.5(3) 2_656 2_656
O8B Mg5 C18B 27.3(3) 2_656 2_656
O6B Mg5 C18B 149.2(3) . 2_656
O5O Mg5 C18B 92.9(3) . 2_656
O5I Mg5 C18B 87.4(4) . 2_656
C11B Mg5 C18B 155.5(3) . 2_656
C17B Mg5 C18B 28.8(3) 2_656 2_656
O5B Mg5 C12B 56.4(2) . .
O7B Mg5 C12B 119.9(3) 2_656 .
O8B Mg5 C12B 157.3(3) 2_656 .
O6B Mg5 C12B 26.1(2) . .
O5O Mg5 C12B 87.3(3) . .
O5I Mg5 C12B 92.6(4) . .
C11B Mg5 C12B 29.1(2) . .
C17B Mg5 C12B 146.6(3) 2_656 .
C18B Mg5 C12B 175.3(3) 2_656 .
O11B Mg7 O5C 103.6(2) . .
O11B Mg7 O4C 173.3(3) . .
O5C Mg7 O4C 81.8(3) . .
O11B Mg7 O12B 82.7(3) . .
O5C Mg7 O12B 173.5(3) . .
O4C Mg7 O12B 92.0(2) . .
O11B Mg7 O7I 80.3(4) . .
O5C Mg7 O7I 93.2(3) . .
O4C Mg7 O7I 103.5(3) . .
O12B Mg7 O7I 86.5(3) . .
O11B Mg7 O7O 89.5(3) . .
O5C Mg7 O7O 91.8(4) . .
O4C Mg7 O7O 86.5(3) . .
O12B Mg7 O7O 89.6(4) . .
O7I Mg7 O7O 169.4(4) . .
O11B Mg7 C25B 27.9(3) . .
O5C Mg7 C25B 131.3(3) . .
O4C Mg7 C25B 146.8(3) . .
O12B Mg7 C25B 54.9(3) . .
O7I Mg7 C25B 78.0(3) . .
O7O Mg7 C25B 91.7(4) . .
O11B Mg7 C11C 129.4(3) . .
O5C Mg7 C11C 26.3(3) . .
O4C Mg7 C11C 55.7(3) . .
O12B Mg7 C11C 147.6(3) . .
O7I Mg7 C11C 101.2(3) . .
O7O Mg7 C11C 87.3(4) . .
C25B Mg7 C11C 157.4(2) . .
O11B Mg7 C26B 54.8(3) . .
O5C Mg7 C26B 158.1(3) . .
O4C Mg7 C26B 120.0(3) . .
O12B Mg7 C26B 28.0(3) . .
O7I Mg7 C26B 80.4(3) . .
O7O Mg7 C26B 91.5(4) . .
C25B Mg7 C26B 26.9(3) . .
C11C Mg7 C26B 175.6(3) . .
O11B Mg7 C10C 158.4(3) . .
O5C Mg7 C10C 55.9(3) . .
O4C Mg7 C10C 26.1(3) . .
O12B Mg7 C10C 118.0(3) . .
O7I Mg7 C10C 105.5(3) . .
O7O Mg7 C10C 85.0(3) . .
C25B Mg7 C10C 172.3(3) . .
C11C Mg7 C10C 29.6(3) . .
C26B Mg7 C10C 146.0(2) . .
O2B Mg1 O2A 102.8(3) . .
O2B Mg1 O1I 99.1(4) . .
O2A Mg1 O1I 90.2(4) . .
O2B Mg1 O3B 81.6(3) . .
O2A Mg1 O3B 169.0(3) . .
O1I Mg1 O3B 99.2(3) . .
O2B Mg1 O1A 167.6(3) . .
O2A Mg1 O1A 83.6(3) . .
O1I Mg1 O1A 91.4(4) . .
O3B Mg1 O1A 90.3(3) . .
O2B Mg1 O1O 83.1(5) . .
O2A Mg1 O1O 84.7(4) . .
O1I Mg1 O1O 174.8(5) . .
O3B Mg1 O1O 85.8(4) . .
O1A Mg1 O1O 87.1(5) . .
O2B Mg1 C4A 130.3(3) . .
O2A Mg1 C4A 28.3(3) . .
O1I Mg1 C4A 91.6(4) . .
O3B Mg1 C4A 144.3(3) . .
O1A Mg1 C4A 55.3(3) . .
O1O Mg1 C4A 83.4(4) . .
O2B Mg1 C4B 26.8(2) . .
O2A Mg1 C4B 128.5(3) . .
O1I Mg1 C4B 103.6(4) . .
O3B Mg1 C4B 54.9(3) . .
O1A Mg1 C4B 143.5(3) . .
O1O Mg1 C4B 80.5(4) . .
C4A Mg1 C4B 153.6(3) . .
O2B Mg1 C5B 55.5(3) . .
O2A Mg1 C5B 155.9(3) . .
O1I Mg1 C5B 102.9(4) . .
O3B Mg1 C5B 26.1(2) . .
O1A Mg1 C5B 115.8(3) . .
O1O Mg1 C5B 82.3(4) . .
C4A Mg1 C5B 163.6(3) . .
C4B Mg1 C5B 28.8(2) . .
O2B Mg1 C3A 156.8(3) . .
O2A Mg1 C3A 56.3(3) . .
O1I Mg1 C3A 91.7(4) . .
O3B Mg1 C3A 117.1(3) . .
O1A Mg1 C3A 27.3(2) . .
O1O Mg1 C3A 84.7(4) . .
C4A Mg1 C3A 28.0(3) . .
C4B Mg1 C3A 163.5(3) . .
C5B Mg1 C3A 141.6(3) . .
O5B Mg4 O11A 102.3(3) . .
O5B Mg4 O4B 82.6(3) . .
O11A Mg4 O4B 172.7(4) . .
O5B Mg4 O12A 174.3(3) . .
O11A Mg4 O12A 83.3(3) . .
O4B Mg4 O12A 91.7(3) . .
O5B Mg4 O4I 93.9(3) . .
O11A Mg4 O4I 83.2(4) . .
O4B Mg4 O4I 102.0(4) . .
O12A Mg4 O4I 86.9(3) . .
O5B Mg4 O4O 92.7(3) . .
O11A Mg4 O4O 87.7(3) . .
O4B Mg4 O4O 86.7(3) . .
O12A Mg4 O4O 87.2(3) . .
O4I Mg4 O4O 169.7(4) . .
O5B Mg4 C25A 129.6(3) . .
O11A Mg4 C25A 27.5(3) . .
O4B Mg4 C25A 147.8(3) . .
O12A Mg4 C25A 56.1(3) . .
O4I Mg4 C25A 80.0(4) . .
O4O Mg4 C25A 89.7(3) . .
O5B Mg4 C11B 26.9(3) . .
O11A Mg4 C11B 128.9(3) . .
O4B Mg4 C11B 55.7(3) . .
O12A Mg4 C11B 147.4(3) . .
O4I Mg4 C11B 100.1(3) . .
O4O Mg4 C11B 89.4(3) . .
C25A Mg4 C11B 156.4(3) . .
O5B Mg4 C26A 158.5(3) . .
O11A Mg4 C26A 56.2(3) . .
O4B Mg4 C26A 118.9(3) . .
O12A Mg4 C26A 27.2(3) . .
O4I Mg4 C26A 83.0(3) . .
O4O Mg4 C26A 87.9(3) . .
C25A Mg4 C26A 28.9(3) . .
C11B Mg4 C26A 174.1(3) . .
O5B Mg4 C10B 55.9(3) . .
O11A Mg4 C10B 156.9(3) . .
O4B Mg4 C10B 26.8(2) . .
O12A Mg4 C10B 118.4(3) . .
O4I Mg4 C10B 104.4(4) . .
O4O Mg4 C10B 85.9(3) . .
C25A Mg4 C10B 173.2(3) . .
C11B Mg4 C10B 29.0(3) . .
C26A Mg4 C10B 145.4(3) . .
O8B Mg12 O11A 99.0(3) . 2_656
O8B Mg12 O9B 81.2(3) . .
O11A Mg12 O9B 179.7(4) 2_656 .
O8B Mg12 O10A 175.6(3) . 2_656
O11A Mg12 O10A 84.2(3) 2_656 2_656
O9B Mg12 O10A 95.5(3) . 2_656
O8B Mg12 O12O 92.4(3) . .
O11A Mg12 O12O 92.5(4) 2_656 .
O9B Mg12 O12O 87.4(3) . .
O10A Mg12 O12O 90.3(3) 2_656 .
O8B Mg12 O12I 84.7(4) . .
O11A Mg12 O12I 90.4(5) 2_656 .
O9B Mg12 O12I 89.7(5) . .
O10A Mg12 O12I 92.4(4) 2_656 .
O12O Mg12 O12I 176.3(5) . .
O8B Mg12 C25A 125.8(3) . 2_656
O11A Mg12 C25A 26.8(3) 2_656 2_656
O9B Mg12 C25A 152.9(3) . 2_656
O10A Mg12 C25A 57.4(3) 2_656 2_656
O12O Mg12 C25A 93.1(3) . 2_656
O12I Mg12 C25A 90.5(4) . 2_656
O8B Mg12 C19B 54.4(3) . .
O11A Mg12 C19B 153.3(3) 2_656 .
O9B Mg12 C19B 27.0(2) . .
O10A Mg12 C19B 122.5(3) 2_656 .
O12O Mg12 C19B 86.6(3) . .
O12I Mg12 C19B 89.8(4) . .
C25A Mg12 C19B 179.7(3) 2_656 .
O8B Mg12 C18B 26.6(3) . .
O11A Mg12 C18B 125.7(3) 2_656 .
O9B Mg12 C18B 54.6(3) . .
O10A Mg12 C18B 150.1(3) 2_656 .
O12O Mg12 C18B 90.0(3) . .
O12I Mg12 C18B 86.3(4) . .
C25A Mg12 C18B 152.4(3) 2_656 .
C19B Mg12 C18B 27.8(3) . .
O8B Mg12 C24A 154.9(3) . 2_656
O11A Mg12 C24A 55.9(3) 2_656 2_656
O9B Mg12 C24A 123.8(3) . 2_656
O10A Mg12 C24A 28.3(3) 2_656 2_656
O12O Mg12 C24A 90.7(3) . 2_656
O12I Mg12 C24A 92.9(4) . 2_656
C25A Mg12 C24A 29.1(3) 2_656 2_656
C19B Mg12 C24A 150.8(3) . 2_656
C18B Mg12 C24A 178.3(3) . 2_656
O2C Mg2 O1B 175.3(4) . .
O2C Mg2 O3C 82.5(3) . .
O1B Mg2 O3C 93.7(2) . .
O2C Mg2 O2B 101.1(3) . .
O1B Mg2 O2B 82.7(3) . .
O3C Mg2 O2B 176.4(3) . .
O2C Mg2 O2O 93.7(5) . .
O1B Mg2 O2O 83.6(4) . .
O3C Mg2 O2O 92.2(3) . .
O2B Mg2 O2O 87.9(4) . .
O2C Mg2 O2I 95.6(5) . .
O1B Mg2 O2I 87.4(4) . .
O3C Mg2 O2I 93.5(4) . .
O2B Mg2 O2I 85.9(4) . .
O2O Mg2 O2I 169.7(4) . .
O2C Mg2 C4C 27.3(3) . .
O1B Mg2 C4C 148.3(3) . .
O3C Mg2 C4C 55.7(3) . .
O2B Mg2 C4C 127.9(3) . .
O2O Mg2 C4C 89.2(4) . .
O2I Mg2 C4C 101.2(4) . .
O2C Mg2 C4B 128.1(3) . .
O1B Mg2 C4B 55.5(3) . .
O3C Mg2 C4B 149.0(3) . .
O2B Mg2 C4B 27.5(3) . .
O2O Mg2 C4B 81.8(3) . .
O2I Mg2 C4B 88.9(4) . .
C4C Mg2 C4B 153.4(3) . .
O2C Mg2 C3B 156.3(3) . .
O1B Mg2 C3B 27.0(3) . .
O3C Mg2 C3B 120.6(3) . .
O2B Mg2 C3B 55.9(3) . .
O2O Mg2 C3B 81.1(3) . .
O2I Mg2 C3B 88.5(4) . .
C4C Mg2 C3B 169.6(4) . .
C4B Mg2 C3B 28.5(3) . .
O2C Mg2 C5C 55.0(3) . .
O1B Mg2 C5C 120.9(3) . .
O3C Mg2 C5C 27.8(3) . .
O2B Mg2 C5C 155.8(3) . .
O2O Mg2 C5C 89.6(3) . .
O2I Mg2 C5C 99.4(4) . .
C4C Mg2 C5C 27.9(3) . .
C4B Mg2 C5C 170.9(3) . .
C3B Mg2 C5C 147.1(2) . .
O2A Mg3 O1C 172.6(4) . .
O2A Mg3 O2C 102.1(3) . .
O1C Mg3 O2C 83.7(3) . .
O2A Mg3 O3A 81.5(3) . .
O1C Mg3 O3A 92.5(3) . .
O2C Mg3 O3A 174.8(4) . .
O2A Mg3 O3O 86.2(4) . .
O1C Mg3 O3O 89.6(4) . .
O2C Mg3 O3O 86.1(5) . .
O3A Mg3 O3O 90.4(4) . .
O2A Mg3 O3I 95.8(4) . .
O1C Mg3 O3I 89.1(4) . .
O2C Mg3 O3I 86.7(5) . .
O3A Mg3 O3I 96.7(4) . .
O3O Mg3 O3I 172.8(4) . .
O2A Mg3 C4C 128.5(3) . .
O1C Mg3 C4C 56.8(3) . .
O2C Mg3 C4C 27.3(3) . .
O3A Mg3 C4C 148.3(3) . .
O3O Mg3 C4C 82.9(4) . .
O3I Mg3 C4C 90.5(4) . .
O2A Mg3 C3C 157.6(3) . .
O1C Mg3 C3C 27.3(3) . .
O2C Mg3 C3C 56.6(3) . .
O3A Mg3 C3C 119.4(3) . .
O3O Mg3 C3C 85.5(4) . .
O3I Mg3 C3C 90.1(3) . .
C4C Mg3 C3C 29.5(3) . .
O2A Mg3 C4A 26.2(2) . .
O1C Mg3 C4A 147.0(3) . .
O2C Mg3 C4A 127.6(3) . .
O3A Mg3 C4A 55.6(3) . .
O3O Mg3 C4A 83.4(3) . .
O3I Mg3 C4A 101.5(3) . .
C4C Mg3 C4A 152.2(3) . .
C3C Mg3 C4A 167.7(3) . .
O2A Mg3 C5A 55.3(2) . .
O1C Mg3 C5A 118.3(3) . .
O2C Mg3 C5A 156.5(3) . .
O3A Mg3 C5A 26.3(2) . .
O3O Mg3 C5A 85.9(3) . .
O3I Mg3 C5A 101.0(3) . .
C4C Mg3 C5A 167.7(4) . .
C3C Mg3 C5A 144.3(3) . .
C4A Mg3 C5A 29.3(2) . .
O5A Mg11 O11I 100.3(4) . .
O5A Mg11 O8C 96.8(3) . 2_656
O11I Mg11 O8C 100.9(4) . 2_656
O5A Mg11 O6A 81.0(3) . .
O11I Mg11 O6A 102.7(4) . .
O8C Mg11 O6A 156.4(3) 2_656 .
O5A Mg11 O7C 159.0(3) . 2_656
O11I Mg11 O7C 100.3(4) . 2_656
O8C Mg11 O7C 82.7(3) 2_656 2_656
O6A Mg11 O7C 91.1(3) . 2_656
O5A Mg11 C18C 123.4(3) . 2_656
O11I Mg11 C18C 98.3(4) . 2_656
O8C Mg11 C18C 26.9(2) 2_656 2_656
O6A Mg11 C18C 144.2(3) . 2_656
O7C Mg11 C18C 56.5(2) 2_656 2_656
O5A Mg11 C11A 27.3(3) . .
O11I Mg11 C11A 100.6(4) . .
O8C Mg11 C11A 123.0(3) 2_656 .
O6A Mg11 C11A 54.0(3) . .
O7C Mg11 C11A 142.5(3) 2_656 .
C18C Mg11 C11A 148.1(3) 2_656 .
O5A Mg11 C12A 56.0(3) . .
O11I Mg11 C12A 100.9(4) . .
O8C Mg11 C12A 147.8(3) 2_656 .
O6A Mg11 C12A 25.4(3) . .
O7C Mg11 C12A 116.1(3) 2_656 .
C18C Mg11 C12A 160.6(3) 2_656 .
C11A Mg11 C12A 28.7(3) . .
O5C Mg8 O8A 100.0(3) . 2_656
O5C Mg8 O7A 171.2(4) . 2_656
O8A Mg8 O7A 83.0(3) 2_656 2_656
O5C Mg8 O6C 82.2(3) . .
O8A Mg8 O6C 170.2(4) 2_656 .
O7A Mg8 O6C 93.6(3) 2_656 .
O5C Mg8 O8I 93.3(5) . .
O8A Mg8 O8I 94.7(5) 2_656 .
O7A Mg8 O8I 94.7(5) 2_656 .
O6C Mg8 O8I 94.7(5) . .
O5C Mg8 O8O 92.3(6) . .
O8A Mg8 O8O 81.1(6) 2_656 .
O7A Mg8 O8O 79.9(5) 2_656 .
O6C Mg8 O8O 89.3(6) . .
O8I Mg8 O8O 173.5(8) . .
O5C Mg8 C11C 27.2(2) . .
O8A Mg8 C11C 127.0(3) 2_656 .
O7A Mg8 C11C 148.0(3) 2_656 .
O6C Mg8 C11C 55.0(3) . .
O8I Mg8 C11C 93.5(5) . .
O8O Mg8 C11C 93.0(6) . .
O5C Mg8 C12C 55.9(3) . .
O8A Mg8 C12C 154.7(3) 2_656 .
O7A Mg8 C12C 119.8(3) 2_656 .
O6C Mg8 C12C 26.3(3) . .
O8I Mg8 C12C 94.4(5) . .
O8O Mg8 C12C 91.5(6) . .
C11C Mg8 C12C 28.6(3) . .
O5C Mg8 C18A 127.1(3) . 2_656
O8A Mg8 C18A 27.2(2) 2_656 2_656
O7A Mg8 C18A 55.8(2) 2_656 2_656
O6C Mg8 C18A 148.7(3) . 2_656
O8I Mg8 C18A 94.3(5) . 2_656
O8O Mg8 C18A 79.6(6) . 2_656
C11C Mg8 C18A 153.7(3) . 2_656
C12C Mg8 C18A 170.6(3) . 2_656
O5C Mg8 C17A 156.1(3) . 2_656
O8A Mg8 C17A 57.1(2) 2_656 2_656
O7A Mg8 C17A 25.9(2) 2_656 2_656
O6C Mg8 C17A 119.2(3) . 2_656
O8I Mg8 C17A 95.4(5) . 2_656
O8O Mg8 C17A 78.2(6) . 2_656
C11C Mg8 C17A 169.8(3) . 2_656
C12C Mg8 C17A 145.0(3) . 2_656
C18A Mg8 C17A 30.0(2) 2_656 2_656
O9A Mg9 O8A 83.4(3) . .
O9A Mg9 O11B 176.6(3) . 2_656
O8A Mg9 O11B 99.9(3) . 2_656
O9A Mg9 O10B 94.2(3) . 2_656
O8A Mg9 O10B 174.2(4) . 2_656
O11B Mg9 O10B 82.5(3) 2_656 2_656
O9A Mg9 O9O 91.7(4) . .
O8A Mg9 O9O 93.9(4) . .
O11B Mg9 O9O 89.2(4) 2_656 .
O10B Mg9 O9O 91.4(3) 2_656 .
O9A Mg9 O9I 91.6(4) . .
O8A Mg9 O9I 83.1(4) . .
O11B Mg9 O9I 87.7(4) 2_656 .
O10B Mg9 O9I 91.7(4) 2_656 .
O9O Mg9 O9I 175.3(4) . .
O9A Mg9 C18A 56.0(3) . .
O8A Mg9 C18A 27.7(3) . .
O11B Mg9 C18A 127.3(3) 2_656 .
O10B Mg9 C18A 150.1(3) 2_656 .
O9O Mg9 C18A 90.8(3) . .
O9I Mg9 C18A 88.2(4) . .
O9A Mg9 C19A 28.2(2) . .
O8A Mg9 C19A 55.4(2) . .
O11B Mg9 C19A 155.1(3) 2_656 .
O10B Mg9 C19A 122.4(3) 2_656 .
O9O Mg9 C19A 89.8(4) . .
O9I Mg9 C19A 91.5(4) . .
C18A Mg9 C19A 27.8(3) . .
O9A Mg9 C25B 150.0(3) . 2_656
O8A Mg9 C25B 126.1(3) . 2_656
O11B Mg9 C25B 26.6(2) 2_656 2_656
O10B Mg9 C25B 56.0(3) 2_656 2_656
O9O Mg9 C25B 91.4(4) . 2_656
O9I Mg9 C25B 87.5(4) . 2_656
C18A Mg9 C25B 153.7(3) . 2_656
C19A Mg9 C25B 178.0(3) . 2_656
O11C Mg10 O5A 101.1(3) . .
O11C Mg10 O4A 161.8(4) . .
O5A Mg10 O4A 82.9(3) . .
O11C Mg10 O12C 83.9(3) . .
O5A Mg10 O12C 167.1(4) . .
O4A Mg10 O12C 88.8(3) . .
O11C Mg10 O10I 84.4(4) . .
O5A Mg10 O10I 100.0(4) . .
O4A Mg10 O10I 112.6(4) . .
O12C Mg10 O10I 92.3(4) . .
O11C Mg10 C25C 27.9(3) . .
O5A Mg10 C25C 129.0(3) . .
O4A Mg10 C25C 144.0(3) . .
O12C Mg10 C25C 56.6(3) . .
O10I Mg10 C25C 81.1(4) . .
O11C Mg10 C26C 56.7(3) . .
O5A Mg10 C26C 157.1(3) . .
O4A Mg10 C26C 116.4(3) . .
O12C Mg10 C26C 27.7(3) . .
O10I Mg10 C26C 84.4(3) . .
C25C Mg10 C26C 29.0(3) . .
O11C Mg10 C11A 126.9(3) . .
O5A Mg10 C11A 27.4(3) . .
O4A Mg10 C11A 55.5(3) . .
O12C Mg10 C11A 143.2(3) . .
O10I Mg10 C11A 108.6(4) . .
C25C Mg10 C11A 154.0(4) . .
C26C Mg10 C11A 166.3(3) . .
O11C Mg10 C10A 152.7(3) . .
O5A Mg10 C10A 56.4(3) . .
O4A Mg10 C10A 26.6(3) . .
O12C Mg10 C10A 115.1(3) . .
O10I Mg10 C10A 112.7(3) . .
C25C Mg10 C10A 165.1(3) . .
C26C Mg10 C10A 142.2(3) . .
C11A Mg10 C10A 29.0(3) . .
O11C Mg10 Mg6 22.0(2) . 2_656
O5A Mg10 Mg6 80.8(2) . 2_656
O4A Mg10 Mg6 161.3(3) . 2_656
O12C Mg10 Mg6 105.5(2) . 2_656
O10I Mg10 Mg6 79.4(3) . 2_656
C25C Mg10 Mg6 48.9(2) . 2_656
C26C Mg10 Mg6 77.9(2) . 2_656
C11A Mg10 Mg6 107.9(2) . 2_656
C10A Mg10 Mg6 136.5(2) . 2_656
C18C O8C Mg6 110.2(5) . .
C18C O8C Mg11 109.4(5) . 2_656
Mg6 O8C Mg11 139.6(4) . 2_656
C10A O4A Mg10 112.5(5) . .
C19B O9B Mg12 109.6(5) . .
C17A O7A Mg8 112.2(5) . 2_656
C11C O5C Mg8 110.6(5) . .
C11C O5C Mg7 111.5(6) . .
Mg8 O5C Mg7 137.9(3) . .
C10C O4C Mg7 112.2(6) . .
C12A O6A Mg11 112.4(6) . .
C11B O5B Mg4 111.7(6) . .
C11B O5B Mg5 110.0(5) . .
Mg4 O5B Mg5 137.9(4) . .
C19C O9C Mg6 111.0(5) . .
C12C O6C Mg8 109.6(5) . .
C24C O10C Mg6 107.1(5) . 2_656
C3A O1A Mg1 108.4(6) . .
C26C O12C Mg10 105.9(5) . .
C12B O6B Mg5 111.9(5) . .
C11A O5A Mg11 111.1(6) . .
C11A O5A Mg10 110.2(6) . .
Mg11 O5A Mg10 137.7(3) . .
C24A O10A Mg12 108.4(5) . 2_656
C10B O4B Mg4 112.2(5) . .
C17B O7B Mg5 110.2(5) . 2_656
C27C C28C C38C 111.8(6) . .
C27C C28C C2C 109.4(6) . .
C38C C28C C2C 110.7(7) . .
C27C C28C H28C 108.3 . .
C38C C28C H28C 108.3 . .
C2C C28C H28C 108.3 . .
C5C O3C Mg2 109.7(6) . .
C4S O5O Mg5 125.6(7) . .
C3C O1C Mg3 110.5(5) . .
C5A O3A Mg3 112.2(5) . .
C3B O1B Mg2 110.2(5) . .
C5B O3B Mg1 111.3(5) . .
C25A O11A Mg4 108.9(6) . .
C25A O11A Mg12 110.2(6) . 2_656
Mg4 O11A Mg12 139.2(4) . 2_656
C25C O11C Mg10 110.4(6) . .
C25C O11C Mg6 110.2(5) . 2_656
Mg10 O11C Mg6 136.2(4) . 2_656
C9A C10A O4A 126.7(9) . .
C9A C10A C11A 118.7(9) . .
O4A C10A C11A 114.5(8) . .
C9A C10A Mg10 167.7(7) . .
O4A C10A Mg10 40.9(4) . .
C11A C10A Mg10 73.6(5) . .
C20C C19C O9C 124.2(7) . .
C20C C19C C18C 122.5(8) . .
O9C C19C C18C 113.2(7) . .
C20C C19C Mg6 164.5(6) . .
O9C C19C Mg6 41.9(3) . .
C18C C19C Mg6 71.7(5) . .
C17C O7C Mg11 109.9(5) . 2_656
C32C C14C C16C 113.4(7) . .
C32C C14C C13C 111.2(7) . .
C16C C14C C13C 107.4(7) . .
C32C C14C H14C 108.2 . .
C16C C14C H14C 108.2 . .
C13C C14C H14C 108.2 . .
C19A O9A Mg9 109.3(5) . .
C15C C20C C19C 118.3(8) . .
C15C C20C C21C 123.5(8) . .
C19C C20C C21C 118.2(8) . .
C24B C23B C22B 115.6(8) . .
C24B C23B C21B 123.2(8) . .
C22B C23B C21B 121.1(7) . .
C4B O2B Mg1 112.1(6) . .
C4B O2B Mg2 108.6(6) . .
Mg1 O2B Mg2 136.9(4) . .
C26B O12B Mg7 107.8(5) . .
C1C C2C C3C 119.8(8) . .
C1C C2C C28C 124.5(7) . .
C3C C2C C28C 115.5(8) . .
C10A C9A C8A 120.2(9) . .
C10A C9A C7A 117.5(8) . .
C8A C9A C7A 122.1(8) . .
C18B C19B O9B 120.0(8) . .
C18B C19B C20B 119.2(8) . .
O9B C19B C20B 120.7(8) . .
C18B C19B Mg12 77.0(6) . .
O9B C19B Mg12 43.4(4) . .
C20B C19B Mg12 163.8(6) . .
C2C C1C C6C 123.9(8) . .
C2C C1C H1C 118.1 . .
C6C C1C H1C 118.1 . .
C27B C22B C23B 123.4(8) . .
C27B C22B H22B 118.3 . .
C23B C22B H22B 118.3 . .
C18A O8A Mg9 108.8(6) . .
C18A O8A Mg8 109.9(6) . 2_656
Mg9 O8A Mg8 141.3(3) . 2_656
O6A C12A C13A 127.4(9) . .
O6A C12A C11A 115.8(8) . .
C13A C12A C11A 116.8(9) . .
O6A C12A Mg11 42.2(4) . .
C13A C12A Mg11 167.6(7) . .
C11A C12A Mg11 74.2(6) . .
C26A O12A Mg4 109.8(5) . .
O4C C10C C9C 125.2(9) . .
O4C C10C C11C 114.9(7) . .
C9C C10C C11C 119.9(8) . .
O4C C10C Mg7 41.6(4) . .
C9C C10C Mg7 166.3(7) . .
C11C C10C Mg7 73.5(4) . .
C4A O2A Mg3 114.0(6) . .
C4A O2A Mg1 107.0(6) . .
Mg3 O2A Mg1 137.6(3) . .
C24B O10B Mg9 110.4(5) . 2_656
C18B O8B Mg12 111.7(6) . .
C18B O8B Mg5 108.7(6) . 2_656
Mg12 O8B Mg5 139.6(4) . 2_656
C9C C7C C6C 111.0(8) . .
C9C C7C C29C 112.9(8) . .
C6C C7C C29C 114.3(7) . .
C9C C7C H7C 105.9 . .
C6C C7C H7C 105.9 . .
C29C C7C H7C 105.9 . .
C12B C13B C8B 121.8(8) . .
C12B C13B C14B 119.3(7) . .
C8B C13B C14B 118.8(8) . .
C5C C6C C1C 113.9(8) . .
C5C C6C C7C 122.2(8) . .
C1C C6C C7C 123.9(8) . .
O8C C18C C17C 122.5(7) . .
O8C C18C C19C 121.6(7) . .
C17C C18C C19C 115.8(8) . .
O8C C18C Mg11 43.7(4) . 2_656
C17C C18C Mg11 79.5(5) . 2_656
C19C C18C Mg11 161.8(6) . 2_656
O8C C18C Mg6 43.2(4) . .
C17C C18C Mg6 165.6(6) . .
C19C C18C Mg6 78.6(5) . .
Mg11 C18C Mg6 86.5(3) 2_656 .
C20B C15B C16B 122.8(7) . .
C20B C15B H15B 118.6 . .
C16B C15B H15B 118.6 . .
C20C C15C C16C 123.5(9) . .
C20C C15C H15C 118.3 . .
C16C C15C H15C 118.3 . .
C4A C3A O1A 116.1(9) . .
C4A C3A C2A 121.9(9) . .
O1A C3A C2A 121.7(8) . .
C4A C3A Mg1 71.9(6) . .
O1A C3A Mg1 44.2(5) . .
C2A C3A Mg1 165.0(7) . .
C29A C7A C6A 112.4(7) . .
C29A C7A C9A 113.8(7) . .
C6A C7A C9A 108.3(6) . .
C29A C7A H7A 107.4 . .
C6A C7A H7A 107.4 . .
C9A C7A H7A 107.4 . .
C1Q O3I Mg3 143.5(9) . .
C13B C8B C9B 119.8(8) . .
C13B C8B H8B 120.1 . .
C9B C8B H8B 120.1 . .
O12C C26C C25C 120.9(8) . .
O12C C26C C27C 120.2(8) . .
C25C C26C C27C 118.9(8) . .
O12C C26C Mg10 46.4(4) . .
C25C C26C Mg10 74.9(5) . .
C27C C26C Mg10 165.8(6) . .
C32B C14B C13B 116.6(8) . .
C32B C14B C16B 112.9(7) . .
C13B C14B C16B 110.3(6) . .
C32B C14B H14B 105.3 . .
C13B C14B H14B 105.3 . .
C16B C14B H14B 105.3 . .
C18A C19A C20A 123.2(7) . .
C18A C19A O9A 116.8(7) . .
C20A C19A O9A 120.0(7) . .
C18A C19A Mg9 74.5(5) . .
C20A C19A Mg9 161.2(6) . .
O9A C19A Mg9 42.5(4) . .
C15B C20B C19B 117.2(8) . .
C15B C20B C21B 121.2(8) . .
C19B C20B C21B 121.5(8) . .
C22C C27C C26C 115.2(8) . .
C22C C27C C28C 124.9(8) . .
C26C C27C C28C 119.8(8) . .
O5A C11A C12A 118.5(9) . .
O5A C11A C10A 119.8(8) . .
C12A C11A C10A 121.5(9) . .
O5A C11A Mg11 41.6(4) . .
C12A C11A Mg11 77.1(6) . .
C10A C11A Mg11 159.6(7) . .
O5A C11A Mg10 42.4(4) . .
C12A C11A Mg10 160.7(7) . .
C10A C11A Mg10 77.4(5) . .
Mg11 C11A Mg10 83.6(3) . .
O5C C11C C12C 119.5(8) . .
O5C C11C C10C 119.0(7) . .
C12C C11C C10C 121.5(7) . .
O5C C11C Mg8 42.2(4) . .
C12C C11C Mg8 77.4(6) . .
C10C C11C Mg8 160.7(6) . .
O5C C11C Mg7 42.2(4) . .
C12C C11C Mg7 161.5(7) . .
C10C C11C Mg7 76.9(5) . .
Mg8 C11C Mg7 84.4(2) . .
C27A C22A C23A 123.5(8) . .
C27A C22A H22A 118.3 . .
C23A C22A H22A 118.3 . .
C23A C21A C35A 112.9(9) . .
C23A C21A C20A 111.2(7) . .
C35A C21A C20A 112.9(8) . .
C23A C21A H21A 106.4 . .
C35A C21A H21A 106.4 . .
C20A C21A H21A 106.4 . .
C10C C9C C8C 116.6(8) . .
C10C C9C C7C 119.9(8) . .
C8C C9C C7C 123.1(7) . .
C25B O11B Mg7 109.2(6) . .
C25B O11B Mg9 112.4(5) . 2_656
Mg7 O11B Mg9 136.2(4) . 2_656
C17A C16A C15A 120.4(7) . .
C17A C16A C14A 118.6(7) . .
C15A C16A C14A 120.9(8) . .
C1A C6A C5A 118.6(8) . .
C1A C6A C7A 123.9(8) . .
C5A C6A C7A 117.0(7) . .
C10B C9B C8B 119.7(8) . .
C10B C9B C7B 118.4(8) . .
C8B C9B C7B 121.9(8) . .
O6B C12B C13B 126.5(8) . .
O6B C12B C11B 114.4(8) . .
C13B C12B C11B 119.0(8) . .
O6B C12B Mg5 42.0(4) . .
C13B C12B Mg5 166.9(6) . .
C11B C12B Mg5 72.6(5) . .
C33A C32A C14A 114.8(9) . .
C33A C32A H32A 108.6 . .
C14A C32A H32A 108.6 . .
C33A C32A H32B 108.6 . .
C14A C32A H32B 108.6 . .
H32A C32A H32B 107.6 . .
C12A C13A C8A 121.1(8) . .
C12A C13A C14A 119.2(9) . .
C8A C13A C14A 119.7(8) . .
C17B C16B C15B 118.2(8) . .
C17B C16B C14B 120.0(8) . .
C15B C16B C14B 121.8(7) . .
C4S N2S C6S 118.1(10) . .
C4S N2S C5S 124.2(9) . .
C6S N2S C5S 117.4(9) . .
C1W O7I Mg7 138.1(8) . .
C23B C24B O10B 122.4(8) . .
C23B C24B C25B 121.5(9) . .
O10B C24B C25B 116.1(7) . .
C4C O2C Mg2 109.8(7) . .
C4C O2C Mg3 108.8(7) . .
Mg2 O2C Mg3 138.6(4) . .
C34B C33B C32B 112.5(9) . .
C34B C33B H33A 109.1 . .
C32B C33B H33A 109.1 . .
C34B C33B H33B 109.1 . .
C32B C33B H33B 109.1 . .
H33A C33B H33B 107.8 . .
C1Q O10I Mg10 132.5(8) . .
C24C C25C O11C 120.6(8) . .
C24C C25C C26C 122.0(9) . .
O11C C25C C26C 117.2(8) . .
C24C C25C Mg10 158.6(7) . .
O11C C25C Mg10 41.7(4) . .
C26C C25C Mg10 76.1(6) . .
C24C C25C Mg6 78.6(6) . 2_656
O11C C25C Mg6 42.0(4) . 2_656
C26C C25C Mg6 158.6(7) . 2_656
Mg10 C25C Mg6 82.6(3) . 2_656
C30A C29A C7A 113.7(9) . .
C30A C29A H29A 108.8 . .
C7A C29A H29A 108.8 . .
C30A C29A H29B 108.8 . .
C7A C29A H29B 108.8 . .
H29A C29A H29B 107.7 . .
C22A C23A C24A 115.9(8) . .
C22A C23A C21A 124.0(8) . .
C24A C23A C21A 119.8(8) . .
C1P O4I Mg4 143.1(10) . .
C17C C16C C15C 116.6(8) . .
C17C C16C C14C 119.9(8) . .
C15C C16C C14C 123.5(8) . .
O1C C3C C2C 124.4(8) . .
O1C C3C C4C 115.6(9) . .
C2C C3C C4C 120.0(10) . .
O1C C3C Mg3 42.3(4) . .
C2C C3C Mg3 166.6(7) . .
C4C C3C Mg3 73.4(6) . .
C20C C21C C23C 109.2(6) . .
C20C C21C C35C 114.2(7) . .
C23C C21C C35C 111.1(7) . .
C20C C21C H21C 107.3 . .
C23C C21C H21C 107.3 . .
C35C C21C H21C 107.3 . .
O3A C5A C6A 124.8(7) . .
O3A C5A C4A 115.5(7) . .
C6A C5A C4A 119.7(7) . .
O3A C5A Mg3 41.4(4) . .
C6A C5A Mg3 165.8(6) . .
C4A C5A Mg3 74.2(5) . .
O5B C11B C10B 119.8(8) . .
O5B C11B C12B 120.9(8) . .
C10B C11B C12B 119.3(8) . .
O5B C11B Mg4 41.4(4) . .
C10B C11B Mg4 78.4(5) . .
C12B C11B Mg4 162.2(7) . .
O5B C11B Mg5 42.7(4) . .
C10B C11B Mg5 161.9(7) . .
C12B C11B Mg5 78.2(5) . .
Mg4 C11B Mg5 84.0(3) . .
O3B C5B C6B 123.0(7) . .
O3B C5B C4B 117.0(7) . .
C6B C5B C4B 119.9(8) . .
O3B C5B Mg1 42.6(4) . .
C6B C5B Mg1 165.6(7) . .
C4B C5B Mg1 74.4(5) . .
C3A C2A C1A 116.8(8) . .
C3A C2A C28A 121.5(8) . .
C1A C2A C28A 121.7(8) . .
C9B C10B O4B 126.3(8) . .
C9B C10B C11B 120.1(8) . .
O4B C10B C11B 113.3(8) . .
C9B C10B Mg4 167.2(6) . .
O4B C10B Mg4 40.9(4) . .
C11B C10B Mg4 72.6(5) . .
C22B C27B C26B 116.6(8) . .
C22B C27B C28B 121.7(7) . .
C26B C27B C28B 121.7(7) . .
C25C C24C O10C 118.7(8) . .
C25C C24C C23C 122.4(9) . .
O10C C24C C23C 118.9(8) . .
C25C C24C Mg6 74.0(6) . 2_656
O10C C24C Mg6 44.6(4) . 2_656
C23C C24C Mg6 163.5(7) . 2_656
C14C C32C C33C 115.2(8) . .
C14C C32C H32C 108.5 . .
C33C C32C H32C 108.5 . .
C14C C32C H32D 108.5 . .
C33C C32C H32D 108.5 . .
H32C C32C H32D 107.5 . .
O6C C12C C11C 118.1(7) . .
O6C C12C C13C 123.8(7) . .
C11C C12C C13C 118.1(8) . .
O6C C12C Mg8 44.1(4) . .
C11C C12C Mg8 74.0(5) . .
C13C C12C Mg8 167.5(6) . .
C4C C5C C6C 126.0(9) . .
C4C C5C O3C 113.8(9) . .
C6C C5C O3C 120.0(9) . .
C4C C5C Mg2 71.4(6) . .
C6C C5C Mg2 162.5(7) . .
O3C C5C Mg2 42.5(4) . .
C27C C22C C23C 127.2(8) . .
C27C C22C H22C 116.4 . .
C23C C22C H22C 116.4 . .
C16A C15A C20A 122.9(7) . .
C16A C15A H15A 118.5 . .
C20A C15A H15A 118.5 . .
O2C C4C C5C 122.8(9) . .
O2C C4C C3C 120.6(10) . .
C5C C4C C3C 116.4(9) . .
O2C C4C Mg2 42.9(5) . .
C5C C4C Mg2 80.6(6) . .
C3C C4C Mg2 162.9(8) . .
O2C C4C Mg3 44.0(5) . .
C5C C4C Mg3 166.5(7) . .
C3C C4C Mg3 77.1(6) . .
Mg2 C4C Mg3 85.9(3) . .
O1B C3B C4B 118.0(7) . .
O1B C3B C2B 124.8(8) . .
C4B C3B C2B 117.1(8) . .
O1B C3B Mg2 42.7(4) . .
C4B C3B Mg2 75.3(5) . .
C2B C3B Mg2 167.3(7) . .
C1P O1I Mg1 141.8(10) . .
C14B C32B C33B 114.2(8) . .
C14B C32B H32E 108.7 . .
C33B C32B H32E 108.7 . .
C14B C32B H32F 108.7 . .
C33B C32B H32F 108.7 . .
H32E C32B H32F 107.6 . .
C19A C20A C15A 115.6(7) . .
C19A C20A C21A 122.9(8) . .
C15A C20A C21A 121.5(8) . .
C39C C38C C28C 112.2(9) . .
C39C C38C H38A 109.2 . .
C28C C38C H38A 109.2 . .
C39C C38C H38B 109.2 . .
C28C C38C H38B 109.2 . .
H38A C38C H38B 107.9 . .
C3A C4A O2A 124.7(9) . .
C3A C4A C5A 119.4(7) . .
O2A C4A C5A 115.9(8) . .
C3A C4A Mg1 80.1(6) . .
O2A C4A Mg1 44.6(4) . .
C5A C4A Mg1 160.5(6) . .
C3A C4A Mg3 163.4(7) . .
O2A C4A Mg3 39.8(4) . .
C5A C4A Mg3 76.5(5) . .
Mg1 C4A Mg3 84.0(2) . .
C22C C23C C24C 113.8(8) . .
C22C C23C C21C 125.6(8) . .
C24C C23C C21C 120.6(8) . .
C16C C17C O7C 123.7(8) . .
C16C C17C C18C 123.0(8) . .
O7C C17C C18C 113.2(7) . .
C5W N1W C2W 105.4(13) . .
C5W N1W H1W1 110.7 . .
C2W N1W H1W1 110.7 . .
C5W N1W H1W2 110.7 . .
C2W N1W H1W2 110.7 . .
H1W1 N1W H1W2 108.8 . .
C30C C29C C7C 112.0(9) . .
C30C C29C H29C 109.2 . .
C7C C29C H29C 109.2 . .
C30C C29C H29D 109.2 . .
C7C C29C H29D 109.2 . .
H29C C29C H29D 107.9 . .
O11A C25A C26A 120.5(8) . .
O11A C25A C24A 120.3(8) . .
C26A C25A C24A 119.2(8) . .
O11A C25A Mg4 43.6(4) . .
C26A C25A Mg4 77.3(5) . .
C24A C25A Mg4 163.2(7) . .
O11A C25A Mg12 42.9(4) . 2_656
C26A C25A Mg12 163.3(7) . 2_656
C24A C25A Mg12 77.5(5) . 2_656
Mg4 C25A Mg12 86.0(3) . 2_656
C25A C24A O10A 116.5(7) . .
C25A C24A C23A 122.4(8) . .
O10A C24A C23A 121.1(8) . .
C25A C24A Mg12 73.4(5) . 2_656
O10A C24A Mg12 43.2(4) . 2_656
C23A C24A Mg12 164.1(7) . 2_656
C13A C8A C9A 121.5(8) . .
C13A C8A H8A 119.3 . .
C9A C8A H8A 119.3 . .
C31C C30C C29C 108.0(19) . .
C31C C30C H30A 110.1 . .
C29C C30C H30A 110.1 . .
C31C C30C H30B 110.1 . .
C29C C30C H30B 110.1 . .
H30A C30C H30B 108.4 . .
C19A C18A O8A 121.0(8) . .
C19A C18A C17A 119.9(7) . .
O8A C18A C17A 119.0(8) . .
C19A C18A Mg9 77.7(5) . .
O8A C18A Mg9 43.5(4) . .
C17A C18A Mg9 162.0(6) . .
C19A C18A Mg8 163.4(6) . 2_656
O8A C18A Mg8 42.9(4) . 2_656
C17A C18A Mg8 76.3(5) . 2_656
Mg9 C18A Mg8 86.5(2) . 2_656
C6A C1A C2A 123.1(7) . .
C6A C1A H1A 118.5 . .
C2A C1A H1A 118.5 . .
C1W O2I Mg2 139.1(8) . .
C7B C29B C30B 113.0(8) . .
C7B C29B H29E 109.0 . .
C30B C29B H29E 109.0 . .
C7B C29B H29F 109.0 . .
C30B C29B H29F 109.0 . .
H29E C29B H29F 107.8 . .
O7A C17A C16A 126.3(7) . .
O7A C17A C18A 115.7(8) . .
C16A C17A C18A 117.9(7) . .
O7A C17A Mg8 42.0(4) . 2_656
C16A C17A Mg8 168.3(6) . 2_656
C18A C17A Mg8 73.7(5) . 2_656
C5B C6B C1B 117.3(8) . .
C5B C6B C7B 119.7(8) . .
C1B C6B C7B 122.9(8) . .
C23B C21B C20B 110.1(7) . .
C23B C21B C35B 113.3(8) . .
C20B C21B C35B 113.2(7) . .
C23B C21B H21B 106.6 . .
C20B C21B H21B 106.6 . .
C35B C21B H21B 106.6 . .
C36B C35B C21B 113.3(8) . .
C36B C35B H35A 108.9 . .
C21B C35B H35A 108.9 . .
C36B C35B H35B 108.9 . .
C21B C35B H35B 108.9 . .
H35A C35B H35B 107.7 . .
C8C C13C C12C 119.7(7) . .
C8C C13C C14C 123.2(8) . .
C12C C13C C14C 117.1(8) . .
C19B C18B O8B 116.9(9) . .
C19B C18B C17B 123.6(8) . .
O8B C18B C17B 119.4(9) . .
C19B C18B Mg5 160.9(7) . 2_656
O8B C18B Mg5 44.0(4) . 2_656
C17B C18B Mg5 75.5(6) . 2_656
C19B C18B Mg12 75.3(6) . .
O8B C18B Mg12 41.7(4) . .
C17B C18B Mg12 161.0(7) . .
Mg5 C18B Mg12 85.6(3) 2_656 .
C32A C14A C16A 114.0(7) . .
C32A C14A C13A 114.8(7) . .
C16A C14A C13A 110.4(7) . .
C32A C14A H14A 105.5 . .
C16A C14A H14A 105.5 . .
C13A C14A H14A 105.5 . .
C1B C2B C3B 119.9(9) . .
C1B C2B C28B 124.8(8) . .
C3B C2B C28B 115.0(8) . .
C38C C39C C40C 114.7(10) . .
C38C C39C H39A 108.6 . .
C40C C39C H39A 108.6 . .
C38C C39C H39B 108.6 . .
C40C C39C H39B 108.6 . .
H39A C39C H39B 107.6 . .
C36C C35C C21C 111.0(8) . .
C36C C35C H35C 109.4 . .
C21C C35C H35C 109.4 . .
C36C C35C H35D 109.4 . .
C21C C35C H35D 109.4 . .
H35C C35C H35D 108.0 . .
C39A C38A C28A 114.0(9) . .
C39A C38A H38C 108.7 . .
C28A C38A H38C 108.7 . .
C39A C38A H38D 108.7 . .
C28A C38A H38D 108.7 . .
H38C C38A H38D 107.6 . .
C13C C8C C9C 124.1(7) . .
C13C C8C H8C 118.0 . .
C9C C8C H8C 118.0 . .
C35B C36B C37B 110.2(9) . .
C35B C36B H36A 109.6 . .
C37B C36B H36A 109.6 . .
C35B C36B H36B 109.6 . .
C37B C36B H36B 109.6 . .
H36A C36B H36B 108.1 . .
C26B C25B O11B 121.2(8) . .
C26B C25B C24B 120.3(9) . .
O11B C25B C24B 118.4(8) . .
C26B C25B Mg7 78.5(5) . .
O11B C25B Mg7 42.8(4) . .
C24B C25B Mg7 159.8(7) . .
C26B C25B Mg9 160.9(7) . 2_656
O11B C25B Mg9 41.0(4) . 2_656
C24B C25B Mg9 77.5(5) . 2_656
Mg7 C25B Mg9 83.1(3) . 2_656
C3Q C4Q C5Q 107.0(13) . .
C3Q C4Q H4Q1 110.3 . .
C5Q C4Q H4Q1 110.3 . .
C3Q C4Q H4Q2 110.3 . .
C5Q C4Q H4Q2 110.3 . .
H4Q1 C4Q H4Q2 108.6 . .
C2B C1B C6B 123.0(8) . .
C2B C1B H1B 118.5 . .
C6B C1B H1B 118.5 . .
C2A C28A C27A 113.1(7) . .
C2A C28A C38A 114.2(7) . .
C27A C28A C38A 112.2(8) . .
C2A C28A H28A 105.5 . .
C27A C28A H28A 105.5 . .
C38A C28A H28A 105.5 . .
C39B C38B C28B 115.1(8) . .
C39B C38B H38E 108.5 . .
C28B C38B H38E 108.5 . .
C39B C38B H38F 108.5 . .
C28B C38B H38F 108.5 . .
H38E C38B H38F 107.5 . .
C22A C27A C26A 118.1(8) . .
C22A C27A C28A 122.9(8) . .
C26A C27A C28A 119.0(9) . .
O2B C4B C3B 119.6(8) . .
O2B C4B C5B 117.8(8) . .
C3B C4B C5B 122.5(8) . .
O2B C4B Mg2 43.9(4) . .
C3B C4B Mg2 76.2(5) . .
C5B C4B Mg2 160.3(6) . .
O2B C4B Mg1 41.2(4) . .
C3B C4B Mg1 160.3(6) . .
C5B C4B Mg1 76.8(5) . .
Mg2 C4B Mg1 84.2(2) . .
O7B C17B C16B 122.5(8) . .
O7B C17B C18B 118.4(8) . .
C16B C17B C18B 118.9(8) . .
O7B C17B Mg5 43.0(4) . 2_656
C16B C17B Mg5 165.3(7) . 2_656
C18B C17B Mg5 75.7(5) . 2_656
C38B C28B C27B 113.3(8) . .
C38B C28B C2B 111.5(8) . .
C27B C28B C2B 110.1(7) . .
C38B C28B H28B 107.2 . .
C27B C28B H28B 107.2 . .
C2B C28B H28B 107.2 . .
C37A C36A C35A 115.4(13) . .
C37A C36A H36C 108.4 . .
C35A C36A H36C 108.4 . .
C37A C36A H36D 108.4 . .
C35A C36A H36D 108.4 . .
H36C C36A H36D 107.5 . .
C21A C35A C36A 114.7(10) . .
C21A C35A H35E 108.6 . .
C36A C35A H35E 108.6 . .
C21A C35A H35F 108.6 . .
C36A C35A H35F 108.6 . .
H35E C35A H35F 107.6 . .
O10I C1Q O3I 127.8(12) . .
O10I C1Q C2Q 113.0(10) . .
O3I C1Q C2Q 119.2(11) . .
C25B C26B O12B 118.7(8) . .
C25B C26B C27B 122.2(8) . .
O12B C26B C27B 119.1(8) . .
C25B C26B Mg7 74.6(5) . .
O12B C26B Mg7 44.2(4) . .
C27B C26B Mg7 163.1(7) . .
C3W C2W N1W 102.5(11) . .
C3W C2W C1W 115.2(11) . .
N1W C2W C1W 107.3(10) . .
C3W C2W H2W 110.5 . .
N1W C2W H2W 110.5 . .
C1W C2W H2W 110.5 . .
C6B C7B C29B 113.9(8) . .
C6B C7B C9B 109.8(7) . .
C29B C7B C9B 114.5(8) . .
C6B C7B H7B 106.0 . .
C29B C7B H7B 106.0 . .
C9B C7B H7B 106.0 . .
C30C C31C H31A 109.5 . .
C30C C31C H31B 109.5 . .
H31A C31C H31B 109.5 . .
C30C C31C H31C 109.5 . .
H31A C31C H31C 109.5 . .
H31B C31C H31C 109.5 . .
C32A C33A C34A 110.9(10) . .
C32A C33A H33C 109.5 . .
C34A C33A H33C 109.5 . .
C32A C33A H33D 109.5 . .
C34A C33A H33D 109.5 . .
H33C C33A H33D 108.0 . .
C4Q C5Q N1Q 105.1(14) . .
C4Q C5Q H5Q1 110.7 . .
N1Q C5Q H5Q1 110.7 . .
C4Q C5Q H5Q2 110.7 . .
N1Q C5Q H5Q2 110.7 . .
H5Q1 C5Q H5Q2 108.8 . .
C4P C5P N1P 105.8(12) . .
C4P C5P H5P1 110.6 . .
N1P C5P H5P1 110.6 . .
C4P C5P H5P2 110.6 . .
N1P C5P H5P2 110.6 . .
H5P1 C5P H5P2 108.7 . .
O5O C4S N2S 128.4(10) . .
C31B C30B C29B 119.9(16) . .
C31B C30B H30C 107.4 . .
C29B C30B H30C 107.4 . .
C31B C30B H30D 107.4 . .
C29B C30B H30D 107.4 . .
H30C C30B H30D 106.9 . .
C4Q C3Q C2Q 107.6(10) . .
C4Q C3Q H3Q1 110.2 . .
C2Q C3Q H3Q1 110.2 . .
C4Q C3Q H3Q2 110.2 . .
C2Q C3Q H3Q2 110.2 . .
H3Q1 C3Q H3Q2 108.5 . .
C36B C37B H37A 109.5 . .
C36B C37B H37B 109.5 . .
H37A C37B H37B 109.5 . .
C36B C37B H37C 109.5 . .
H37A C37B H37C 109.5 . .
H37B C37B H37C 109.5 . .
C33C C34C H34A 109.5 . .
C33C C34C H34B 109.5 . .
H34A C34C H34B 109.5 . .
C33C C34C H34C 109.5 . .
H34A C34C H34C 109.5 . .
H34B C34C H34C 109.5 . .
C33B C34B H34D 109.5 . .
C33B C34B H34E 109.5 . .
H34D C34B H34E 109.5 . .
C33B C34B H34F 109.5 . .
H34D C34B H34F 109.5 . .
H34E C34B H34F 109.5 . .
O7I C1W O2I 124.5(16) . .
O7I C1W C2W 115.2(11) . .
O2I C1W C2W 120.1(14) . .
C34C C33C C32C 114.2(11) . .
C34C C33C H33E 108.7 . .
C32C C33C H33E 108.7 . .
C34C C33C H33F 108.7 . .
C32C C33C H33F 108.7 . .
H33E C33C H33F 107.6 . .
O12A C26A C25A 116.8(8) . .
O12A C26A C27A 122.2(8) . .
C25A C26A C27A 120.8(9) . .
O12A C26A Mg4 43.1(4) . .
C25A C26A Mg4 73.8(5) . .
C27A C26A Mg4 165.0(7) . .
C3P C4P C5P 111.9(19) . .
C3P C4P H4P1 109.2 . .
C5P C4P H4P1 109.2 . .
C3P C4P H4P2 109.2 . .
C5P C4P H4P2 109.2 . .
H4P1 C4P H4P2 107.9 . .
C2P N1P C5P 104.8(11) . .
C2P N1P H1P1 110.8 . .
C5P N1P H1P1 110.8 . .
C2P N1P H1P2 110.8 . .
C5P N1P H1P2 110.8 . .
H1P1 N1P H1P2 108.9 . .
C39C C40C H40A 109.5 . .
C39C C40C H40B 109.5 . .
H40A C40C H40B 109.5 . .
C39C C40C H40C 109.5 . .
H40A C40C H40C 109.5 . .
H40B C40C H40C 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 . .
C33A C34A H34G 109.5 . .
C33A C34A H34H 109.5 . .
H34G C34A H34H 109.5 . .
C33A C34A H34I 109.5 . .
H34G C34A H34I 109.5 . .
H34H C34A H34I 109.5 . .
C35C C36C C37C 111.7(11) . .
C35C C36C H36E 109.3 . .
C37C C36C H36E 109.3 . .
C35C C36C H36F 109.3 . .
C37C C36C H36F 109.3 . .
H36E C36C H36F 107.9 . .
O4I C1P O1I 124.9(14) . .
O4I C1P C2P 115.6(15) . .
O1I C1P C2P 119.5(13) . .
C5Q N1Q C2Q 111.1(12) . .
C5Q N1Q H1Q1 109.4 . .
C2Q N1Q H1Q1 109.4 . .
C5Q N1Q H1Q2 109.4 . .
C2Q N1Q H1Q2 109.4 . .
H1Q1 N1Q H1Q2 108.0 . .
C29A C30A C31A 111.8(13) . .
C29A C30A H30E 109.3 . .
C31A C30A H30E 109.3 . .
C29A C30A H30F 109.3 . .
C31A C30A H30F 109.3 . .
H30E C30A H30F 107.9 . .
C40A C39A C38A 115.7(15) . .
C40A C39A H39C 108.3 . .
C38A C39A H39C 108.3 . .
C40A C39A H39D 108.3 . .
C38A C39A H39D 108.3 . .
H39C C39A H39D 107.4 . .
N1Q C2Q C3Q 98.7(12) . .
N1Q C2Q C1Q 111.7(10) . .
C3Q C2Q C1Q 120.8(11) . .
N1Q C2Q H2Q 108.3 . .
C3Q C2Q H2Q 108.3 . .
C1Q C2Q H2Q 108.3 . .
C36A C37A H37D 109.5 . .
C36A C37A H37E 109.5 . .
H37D C37A H37E 109.5 . .
C36A C37A H37F 109.5 . .
H37D C37A H37F 109.5 . .
H37E C37A H37F 109.5 . .
C5W C4W C3W 99.0(14) . .
C5W C4W H4W1 112.0 . .
C3W C4W H4W1 112.0 . .
C5W C4W H4W2 112.0 . .
C3W C4W H4W2 112.0 . .
H4W1 C4W H4W2 109.7 . .
C36C C37C H37G 109.5 . .
C36C C37C H37H 109.5 . .
H37G C37C H37H 109.5 . .
C36C C37C H37I 109.5 . .
H37G C37C H37I 109.5 . .
H37H C37C H37I 109.5 . .
C30A C31A H31D 109.5 . .
C30A C31A H31E 109.5 . .
H31D C31A H31E 109.5 . .
C30A C31A H31F 109.5 . .
H31D C31A H31F 109.5 . .
H31E C31A H31F 109.5 . .
C38B C39B C40B 114.4(11) . .
C38B C39B H39E 108.6 . .
C40B C39B H39E 108.6 . .
C38B C39B H39F 108.6 . .
C40B C39B H39F 108.6 . .
H39E C39B H39F 107.6 . .
C4W C5W N1W 108.8(15) . .
C4W C5W H5W1 109.9 . .
N1W C5W H5W1 109.9 . .
C4W C5W H5W2 109.9 . .
N1W C5W H5W2 109.9 . .
H5W1 C5W H5W2 108.3 . .
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 . .
N1P C2P C1P 109.3(12) . .
N1P C2P C3P 102.1(12) . .
C1P C2P C3P 119.0(13) . .
N1P C2P H2P 108.6 . .
C1P C2P H2P 108.6 . .
C3P C2P H2P 108.6 . .
C2W C3W C4W 107.6(11) . .
C2W C3W H3W1 110.2 . .
C4W C3W H3W1 110.2 . .
C2W C3W H3W2 110.2 . .
C4W C3W H3W2 110.2 . .
H3W1 C3W H3W2 108.5 . .
C39A C40A H40D 109.5 . .
C39A C40A H40E 109.5 . .
H40D C40A H40E 109.5 . .
C39A C40A H40F 109.5 . .
H40D C40A H40F 109.5 . .
H40E C40A H40F 109.5 . .
C30B C31B H31G 109.5 . .
C30B C31B H31H 109.5 . .
H31G C31B H31H 109.5 . .
C30B C31B H31I 109.5 . .
H31G C31B H31I 109.5 . .
H31H C31B H31I 109.5 . .
C4P C3P C2P 102.5(14) . .
C4P C3P H3P1 111.3 . .
C2P C3P H3P1 111.3 . .
C4P C3P H3P2 111.3 . .
C2P C3P H3P2 111.3 . .
H3P1 C3P H3P2 109.2 . .
C39B C40B H40G 109.5 . .
C39B C40B H40H 109.5 . .
H40G C40B H40H 109.5 . .
C39B C40B H40I 109.5 . .
H40G C40B H40I 109.5 . .
H40H C40B H40I 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg6 O11C 1.988(7) 2_656
Mg6 O8C 2.019(7) .
Mg6 O9C 2.044(6) .
Mg6 O10C 2.089(7) 2_656
Mg6 O6O 2.096(7) .
Mg6 O6I 2.205(8) .
Mg6 C18C 2.770(9) .
Mg6 C25C 2.788(10) 2_656
Mg6 C24C 2.842(9) 2_656
Mg6 C19C 2.859(9) .
Mg6 Mg10 3.666(5) 2_656
Mg5 O5B 2.012(7) .
Mg5 O7B 2.031(7) 2_656
Mg5 O8B 2.051(7) 2_656
Mg5 O6B 2.059(7) .
Mg5 O5O 2.097(7) .
Mg5 O5I 2.186(11) .
Mg5 C11B 2.785(10) .
Mg5 C17B 2.795(10) 2_656
Mg5 C18B 2.798(10) 2_656
Mg5 C12B 2.857(10) .
Mg7 O11B 2.008(7) .
Mg7 O5C 2.032(7) .
Mg7 O4C 2.050(7) .
Mg7 O12B 2.074(6) .
Mg7 O7I 2.121(9) .
Mg7 O7O 2.180(9) .
Mg7 C25B 2.788(10) .
Mg7 C11C 2.814(9) .
Mg7 C26B 2.834(9) .
Mg7 C10C 2.858(9) .
Mg1 O2B 2.001(8) .
Mg1 O2A 2.022(8) .
Mg1 O1I 2.055(10) .
Mg1 O3B 2.069(7) .
Mg1 O1A 2.098(8) .
Mg1 O1O 2.239(11) .
Mg1 C4A 2.752(9) .
Mg1 C4B 2.817(10) .
Mg1 C5B 2.848(9) .
Mg1 C3A 2.852(12) .
Mg4 O5B 1.981(7) .
Mg4 O11A 2.009(8) .
Mg4 O4B 2.024(7) .
Mg4 O12A 2.030(7) .
Mg4 O4I 2.123(9) .
Mg4 O4O 2.231(8) .
Mg4 C25A 2.754(10) .
Mg4 C11B 2.785(9) .
Mg4 C26A 2.799(9) .
Mg4 C10B 2.859(10) .
Mg12 O8B 2.013(7) .
Mg12 O11A 2.025(7) 2_656
Mg12 O9B 2.036(7) .
Mg12 O10A 2.052(7) 2_656
Mg12 O12O 2.114(9) .
Mg12 O12I 2.189(12) .
Mg12 C25A 2.790(9) 2_656
Mg12 C19B 2.792(10) .
Mg12 C18B 2.813(10) .
Mg12 C24A 2.842(9) 2_656
Mg2 O2C 1.987(9) .
Mg2 O1B 2.038(7) .
Mg2 O3C 2.051(7) .
Mg2 O2B 2.054(8) .
Mg2 O2O 2.229(11) .
Mg2 O2I 2.241(10) .
Mg2 C4C 2.747(11) .
Mg2 C4B 2.808(9) .
Mg2 C3B 2.818(8) .
Mg2 C5C 2.859(11) .
Mg3 O2A 1.981(8) .
Mg3 O1C 2.024(7) .
Mg3 O2C 2.031(9) .
Mg3 O3A 2.042(7) .
Mg3 O3O 2.122(13) .
Mg3 O3I 2.134(11) .
Mg3 C4C 2.770(12) .
Mg3 C3C 2.818(11) .
Mg3 C4A 2.827(10) .
Mg3 C5A 2.857(9) .
Mg11 O5A 1.994(7) .
Mg11 O11I 1.998(12) .
Mg11 O8C 2.019(7) 2_656
Mg11 O6A 2.062(7) .
Mg11 O7C 2.080(7) 2_656
Mg11 C18C 2.758(9) 2_656
Mg11 C11A 2.803(11) .
Mg11 C12A 2.840(10) .
Mg8 O5C 1.964(8) .
Mg8 O8A 2.030(8) 2_656
Mg8 O7A 2.048(7) 2_656
Mg8 O6C 2.054(7) .
Mg8 O8I 2.160(18) .
Mg8 O8O 2.40(2) .
Mg8 C11C 2.739(9) .
Mg8 C12C 2.781(9) .
Mg8 C18A 2.802(10) 2_656
Mg8 C17A 2.836(10) 2_656
Mg9 O9A 2.016(7) .
Mg9 O8A 2.020(8) .
Mg9 O11B 2.029(8) 2_656
Mg9 O10B 2.092(7) 2_656
Mg9 O9O 2.113(10) .
Mg9 O9I 2.190(11) .
Mg9 C18A 2.777(9) .
Mg9 C19A 2.815(9) .
Mg9 C25B 2.858(11) 2_656
Mg10 O11C 1.963(7) .
Mg10 O5A 2.021(7) .
Mg10 O4A 2.030(7) .
Mg10 O12C 2.096(7) .
Mg10 O10I 2.106(11) .
Mg10 C25C 2.768(10) .
Mg10 C26C 2.783(10) .
Mg10 C11A 2.813(10) .
Mg10 C10A 2.862(10) .
Mg10 Mg6 3.667(5) 2_656
O8C C18C 1.324(11) .
O8C Mg11 2.019(7) 2_656
O4A C10A 1.385(11) .
O9B C19B 1.346(11) .
O7A C17A 1.336(11) .
O7A Mg8 2.048(7) 2_656
O5C C11C 1.339(10) .
O4C C10C 1.361(10) .
O6A C12A 1.320(11) .
O5B C11B 1.358(11) .
O9C C19C 1.396(10) .
O6C C12C 1.309(12) .
O10C C24C 1.407(11) .
O10C Mg6 2.089(7) 2_656
O1A C3A 1.380(12) .
O12C C26C 1.345(11) .
O6B C12B 1.356(10) .
O5A C11A 1.380(11) .
O10A C24A 1.422(11) .
O10A Mg12 2.052(7) 2_656
O4B C10B 1.394(10) .
O7B C17B 1.343(11) .
O7B Mg5 2.031(7) 2_656
C28C C27C 1.505(12) .
C28C C38C 1.575(11) .
C28C C2C 1.596(11) .
C28C H28C 1.0000 .
O3C C5C 1.417(10) .
O5O C4S 1.212(12) .
O1C C3C 1.378(13) .
O3A C5A 1.369(10) .
O1B C3B 1.365(11) .
O3B C5B 1.345(11) .
O11A C25A 1.342(10) .
O11A Mg12 2.025(7) 2_656
O11C C25C 1.384(11) .
O11C Mg6 1.988(7) 2_656
C10A C9A 1.315(13) .
C10A C11A 1.420(13) .
C19C C20C 1.377(12) .
C19C C18C 1.444(11) .
O7C C17C 1.392(10) .
O7C Mg11 2.080(7) 2_656
C14C C32C 1.483(11) .
C14C C16C 1.506(13) .
C14C C13C 1.568(11) .
C14C H14C 1.0000 .
O9A C19A 1.410(10) .
C20C C15C 1.376(13) .
C20C C21C 1.500(11) .
C23B C24B 1.347(12) .
C23B C22B 1.456(13) .
C23B C21B 1.516(12) .
O2B C4B 1.369(10) .
O12B C26B 1.398(10) .
C2C C1C 1.302(13) .
C2C C3C 1.407(13) .
C9A C8A 1.374(13) .
C9A C7A 1.597(12) .
C19B C18B 1.344(13) .
C19B C20B 1.440(13) .
C1C C6C 1.441(12) .
C1C H1C 0.9500 .
C22B C27B 1.367(12) .
C22B H22B 0.9500 .
O8A C18A 1.362(9) .
O8A Mg8 2.029(8) 2_656
C12A C13A 1.351(13) .
C12A C11A 1.401(14) .
O12A C26A 1.358(11) .
C10C C9C 1.408(12) .
C10C C11C 1.451(14) .
O2A C4A 1.366(9) .
O10B C24B 1.416(11) .
O10B Mg9 2.092(7) 2_656
O8B C18B 1.357(10) .
O8B Mg5 2.051(7) 2_656
C7C C9C 1.488(14) .
C7C C6C 1.494(13) .
C7C C29C 1.551(12) .
C7C H7C 1.0000 .
C13B C12B 1.357(12) .
C13B C8B 1.377(12) .
C13B C14B 1.540(12) .
C6C C5C 1.376(14) .
C18C C17C 1.443(12) .
C18C Mg11 2.758(9) 2_656
C15B C20B 1.379(11) .
C15B C16B 1.412(12) .
C15B H15B 0.9500 .
C15C C16C 1.444(13) .
C15C H15C 0.9500 .
C3A C4A 1.360(14) .
C3A C2A 1.383(14) .
C7A C29A 1.509(12) .
C7A C6A 1.579(12) .
C7A H7A 1.0000 .
O3I C1Q 1.287(14) .
C8B C9B 1.410(12) .
C8B H8B 0.9500 .
C26C C25C 1.389(13) .
C26C C27C 1.456(13) .
C14B C32B 1.504(11) .
C14B C16B 1.551(12) .
C14B H14B 1.0000 .
C19A C18A 1.346(13) .
C19A C20A 1.405(13) .
C20B C21B 1.529(12) .
C27C C22C 1.373(13) .
C11C C12C 1.366(12) .
C22A C27A 1.390(14) .
C22A C23A 1.424(13) .
C22A H22A 0.9500 .
C21A C23A 1.441(13) .
C21A C35A 1.507(13) .
C21A C20A 1.522(12) .
C21A H21A 1.0000 .
C9C C8C 1.445(12) .
O11B C25B 1.383(12) .
O11B Mg9 2.029(8) 2_656
C16A C17A 1.375(13) .
C16A C15A 1.379(13) .
C16A C14A 1.533(11) .
C6A C1A 1.350(13) .
C6A C5A 1.396(13) .
C9B C10B 1.367(13) .
C9B C7B 1.534(12) .
C12B C11B 1.421(12) .
C32A C33A 1.499(14) .
C32A C14A 1.511(12) .
C32A H32A 0.9900 .
C32A H32B 0.9900 .
C13A C8A 1.370(13) .
C13A C14A 1.577(12) .
C16B C17B 1.388(12) .
N2S C4S 1.305(12) .
N2S C6S 1.445(16) .
N2S C5S 1.475(16) .
O7I C1W 1.236(16) .
C24B C25B 1.435(13) .
O2C C4C 1.340(13) .
C33B C34B 1.469(15) .
C33B C32B 1.559(12) .
C33B H33A 0.9900 .
C33B H33B 0.9900 .
O10I C1Q 1.245(15) .
C25C C24C 1.334(13) .
C25C Mg6 2.788(10) 2_656
C29A C30A 1.498(15) .
C29A H29A 0.9900 .
C29A H29B 0.9900 .
C23A C24A 1.431(12) .
O4I C1P 1.242(17) .
C16C C17C 1.371(12) .
C3C C4C 1.424(14) .
C21C C23C 1.511(11) .
C21C C35C 1.585(11) .
C21C H21C 1.0000 .
C5A C4A 1.438(12) .
C11B C10B 1.413(13) .
C5B C6B 1.396(12) .
C5B C4B 1.409(12) .
C2A C1A 1.434(12) .
C2A C28A 1.461(12) .
C27B C26B 1.417(12) .
C27B C28B 1.540(12) .
C24C C23C 1.432(12) .
C24C Mg6 2.842(9) 2_656
C32C C33C 1.528(15) .
C32C H32C 0.9900 .
C32C H32D 0.9900 .
C12C C13C 1.482(12) .
C5C C4C 1.357(15) .
C22C C23C 1.394(13) .
C22C H22C 0.9500 .
C15A C20A 1.417(12) .
C15A H15A 0.9500 .
C3B C4B 1.384(13) .
C3B C2B 1.443(12) .
O1I C1P 1.272(18) .
C32B H32E 0.9900 .
C32B H32F 0.9900 .
C38C C39C 1.473(13) .
C38C H38A 0.9900 .
C38C H38B 0.9900 .
N1W C5W 1.51(2) .
N1W C2W 1.577(15) .
N1W H1W1 0.9100 .
N1W H1W2 0.9100 .
C29C C30C 1.529(16) .
C29C H29C 0.9900 .
C29C H29D 0.9900 .
C25A C26A 1.387(13) .
C25A C24A 1.416(13) .
C25A Mg12 2.790(9) 2_656
C24A Mg12 2.842(9) 2_656
C8A H8A 0.9500 .
C30C C31C 1.46(4) .
C30C H30A 0.9900 .
C30C H30B 0.9900 .
C18A C17A 1.458(12) .
C18A Mg8 2.802(10) 2_656
C1A H1A 0.9500 .
O2I C1W 1.286(16) .
C29B C7B 1.531(12) .
C29B C30B 1.592(14) .
C29B H29E 0.9900 .
C29B H29F 0.9900 .
C17A Mg8 2.836(10) 2_656
C6B C1B 1.423(13) .
C6B C7B 1.492(12) .
C21B C35B 1.571(11) .
C21B H21B 1.0000 .
C35B C36B 1.480(13) .
C35B H35A 0.9900 .
C35B H35B 0.9900 .
C13C C8C 1.321(13) .
C18B C17B 1.390(13) .
C18B Mg5 2.798(10) 2_656
C14A H14A 1.0000 .
C2B C1B 1.357(12) .
C2B C28B 1.556(14) .
C39C C40C 1.500(13) .
C39C H39A 0.9900 .
C39C H39B 0.9900 .
C35C C36C 1.475(16) .
C35C H35C 0.9900 .
C35C H35D 0.9900 .
C38A C39A 1.522(17) .
C38A C28A 1.582(12) .
C38A H38C 0.9900 .
C38A H38D 0.9900 .
C8C H8C 0.9500 .
C36B C37B 1.553(13) .
C36B H36A 0.9900 .
C36B H36B 0.9900 .
C25B C26B 1.310(14) .
C25B Mg9 2.858(11) 2_656
C4Q C3Q 1.41(2) .
C4Q C5Q 1.47(2) .
C4Q H4Q1 0.9900 .
C4Q H4Q2 0.9900 .
C1B H1B 0.9500 .
C28A C27A 1.481(13) .
C28A H28A 1.0000 .
C38B C39B 1.452(17) .
C38B C28B 1.523(11) .
C38B H38E 0.9900 .
C38B H38F 0.9900 .
C27A C26A 1.450(12) .
C17B Mg5 2.795(10) 2_656
C28B H28B 1.0000 .
C36A C37A 1.496(16) .
C36A C35A 1.536(17) .
C36A H36C 0.9900 .
C36A H36D 0.9900 .
C35A H35E 0.9900 .
C35A H35F 0.9900 .
C1Q C2Q 1.546(17) .
C2W C3W 1.44(2) .
C2W C1W 1.578(19) .
C2W H2W 1.0000 .
C7B H7B 1.0000 .
C31C H31A 0.9800 .
C31C H31B 0.9800 .
C31C H31C 0.9800 .
C33A C34A 1.564(16) .
C33A H33C 0.9900 .
C33A H33D 0.9900 .
C5Q N1Q 1.470(18) .
C5Q H5Q1 0.9900 .
C5Q H5Q2 0.9900 .
C5P C4P 1.43(2) .
C5P N1P 1.558(19) .
C5P H5P1 0.9900 .
C5P H5P2 0.9900 .
C30B C31B 1.38(3) .
C30B H30C 0.9900 .
C30B H30D 0.9900 .
C3Q C2Q 1.55(2) .
C3Q H3Q1 0.9900 .
C3Q H3Q2 0.9900 .
C37B H37A 0.9800 .
C37B H37B 0.9800 .
C37B H37C 0.9800 .
C34C C33C 1.481(17) .
C34C H34A 0.9800 .
C34C H34B 0.9800 .
C34C H34C 0.9800 .
C34B H34D 0.9800 .
C34B H34E 0.9800 .
C34B H34F 0.9800 .
C33C H33E 0.9900 .
C33C H33F 0.9900 .
C4P C3P 1.35(2) .
C4P H4P1 0.9900 .
C4P H4P2 0.9900 .
N1P C2P 1.523(16) .
N1P H1P1 0.9100 .
N1P H1P2 0.9100 .
C40C H40A 0.9800 .
C40C H40B 0.9800 .
C40C H40C 0.9800 .
C6S H6S1 0.9800 .
C6S H6S2 0.9800 .
C6S H6S3 0.9800 .
C34A H34G 0.9800 .
C34A H34H 0.9800 .
C34A H34I 0.9800 .
C36C C37C 1.582(16) .
C36C H36E 0.9900 .
C36C H36F 0.9900 .
C1P C2P 1.56(2) .
N1Q C2Q 1.491(14) .
N1Q H1Q1 0.9100 .
N1Q H1Q2 0.9100 .
C30A C31A 1.55(2) .
C30A H30E 0.9900 .
C30A H30F 0.9900 .
C39A C40A 1.451(18) .
C39A H39C 0.9900 .
C39A H39D 0.9900 .
C2Q H2Q 1.0000 .
C37A H37D 0.9800 .
C37A H37E 0.9800 .
C37A H37F 0.9800 .
C4W C5W 1.51(3) .
C4W C3W 1.57(2) .
C4W H4W1 0.9900 .
C4W H4W2 0.9900 .
C37C H37G 0.9800 .
C37C H37H 0.9800 .
C37C H37I 0.9800 .
C31A H31D 0.9800 .
C31A H31E 0.9800 .
C31A H31F 0.9800 .
C39B C40B 1.521(15) .
C39B H39E 0.9900 .
C39B H39F 0.9900 .
C5W H5W1 0.9900 .
C5W H5W2 0.9900 .
C5S H5S1 0.9800 .
C5S H5S2 0.9800 .
C5S H5S3 0.9800 .
C2P C3P 1.65(2) .
C2P H2P 1.0000 .
C3W H3W1 0.9900 .
C3W H3W2 0.9900 .
C40A H40D 0.9800 .
C40A H40E 0.9800 .
C40A H40F 0.9800 .
C31B H31G 0.9800 .
C31B H31H 0.9800 .
C31B H31I 0.9800 .
C3P H3P1 0.9900 .
C3P H3P2 0.9900 .
C40B H40G 0.9800 .
C40B H40H 0.9800 .
C40B H40I 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
Mg10 O4A C10A C9A -179.7(7) . .
Mg10 O4A C10A C11A 3.3(9) . .
Mg6 O9C C19C C20C -170.9(6) . .
Mg6 O9C C19C C18C 7.8(7) . .
O9C C19C C20C C15C -178.5(7) . .
C18C C19C C20C C15C 2.8(12) . .
Mg6 C19C C20C C15C 158.3(18) . .
O9C C19C C20C C21C 1.1(11) . .
C18C C19C C20C C21C -177.5(7) . .
Mg6 C19C C20C C21C -22(3) . .
C27C C28C C2C C1C -89.5(10) . .
C38C C28C C2C C1C 34.1(11) . .
C27C C28C C2C C3C 86.2(9) . .
C38C C28C C2C C3C -150.1(8) . .
O4A C10A C9A C8A 179.1(7) . .
C11A C10A C9A C8A -4.0(12) . .
Mg10 C10A C9A C8A 178(100) . .
O4A C10A C9A C7A 2.9(12) . .
C11A C10A C9A C7A 179.8(7) . .
Mg10 C10A C9A C7A 2(3) . .
Mg12 O9B C19B C18B 8.5(10) . .
Mg12 O9B C19B C20B -176.6(6) . .
C3C C2C C1C C6C 1.9(14) . .
C28C C2C C1C C6C 177.5(8) . .
C24B C23B C22B C27B -0.1(14) . .
C21B C23B C22B C27B 176.8(8) . .
Mg11 O6A C12A C13A 171.0(7) . .
Mg11 O6A C12A C11A -9.4(9) . .
Mg7 O4C C10C C9C 174.9(8) . .
Mg7 O4C C10C C11C -5.8(10) . .
C2C C1C C6C C5C -0.2(14) . .
C2C C1C C6C C7C -179.3(9) . .
C9C C7C C6C C5C -85.5(11) . .
C29C C7C C6C C5C 145.4(9) . .
C9C C7C C6C C1C 93.6(10) . .
C29C C7C C6C C1C -35.6(13) . .
Mg6 O8C C18C C17C 177.4(6) . .
Mg11 O8C C18C C17C -10.8(10) 2_656 .
Mg6 O8C C18C C19C -5.7(9) . .
Mg11 O8C C18C C19C 166.1(6) 2_656 .
Mg6 O8C C18C Mg11 -171.8(7) . 2_656
Mg11 O8C C18C Mg6 171.8(7) 2_656 .
C20C C19C C18C O8C 177.3(7) . .
O9C C19C C18C O8C -1.5(10) . .
Mg6 C19C C18C O8C 4.0(6) . .
C20C C19C C18C C17C -5.7(11) . .
O9C C19C C18C C17C 175.6(6) . .
Mg6 C19C C18C C17C -178.9(7) . .
C20C C19C C18C Mg11 -150.7(15) . 2_656
O9C C19C C18C Mg11 30(2) . 2_656
Mg6 C19C C18C Mg11 36.0(17) . 2_656
C20C C19C C18C Mg6 173.3(7) . .
O9C C19C C18C Mg6 -5.5(5) . .
C19C C20C C15C C16C -0.7(13) . .
C21C C20C C15C C16C 179.7(7) . .
Mg1 O1A C3A C4A 0.1(11) . .
Mg1 O1A C3A C2A -173.4(8) . .
C10A C9A C7A C29A -145.6(8) . .
C8A C9A C7A C29A 38.3(11) . .
C10A C9A C7A C6A 88.7(9) . .
C8A C9A C7A C6A -87.5(9) . .
C12B C13B C8B C9B -4.7(12) . .
C14B C13B C8B C9B 179.6(7) . .
Mg10 O12C C26C C25C -8.5(10) . .
Mg10 O12C C26C C27C 174.3(7) . .
C12B C13B C14B C32B 143.7(8) . .
C8B C13B C14B C32B -40.5(11) . .
C12B C13B C14B C16B -85.9(9) . .
C8B C13B C14B C16B 89.9(9) . .
Mg9 O9A C19A C18A 6.5(11) . .
Mg9 O9A C19A C20A -171.0(8) . .
C16B C15B C20B C19B 4.3(11) . .
C16B C15B C20B C21B -178.6(7) . .
C18B C19B C20B C15B -3.4(12) . .
O9B C19B C20B C15B -178.3(7) . .
Mg12 C19B C20B C15B 173.3(17) . .
C18B C19B C20B C21B 179.5(8) . .
O9B C19B C20B C21B 4.6(12) . .
Mg12 C19B C20B C21B -4(3) . .
O12C C26C C27C C22C -176.9(8) . .
C25C C26C C27C C22C 5.9(12) . .
Mg10 C26C C27C C22C -160(2) . .
O12C C26C C27C C28C -0.7(12) . .
C25C C26C C27C C28C -177.9(8) . .
Mg10 C26C C27C C28C 16(3) . .
C38C C28C C27C C22C -38.9(12) . .
C2C C28C C27C C22C 84.1(9) . .
C38C C28C C27C C26C 145.3(8) . .
C2C C28C C27C C26C -91.8(9) . .
Mg11 O5A C11A C12A 6.2(10) . .
Mg10 O5A C11A C12A 176.8(6) . .
Mg11 O5A C11A C10A -169.1(6) . .
Mg10 O5A C11A C10A 1.4(10) . .
Mg10 O5A C11A Mg11 170.6(7) . .
Mg11 O5A C11A Mg10 -170.6(7) . .
O6A C12A C11A O5A 2.3(12) . .
C13A C12A C11A O5A -178.0(7) . .
Mg11 C12A C11A O5A -4.2(7) . .
O6A C12A C11A C10A 177.5(7) . .
C13A C12A C11A C10A -2.8(13) . .
Mg11 C12A C11A C10A 171.0(9) . .
O6A C12A C11A Mg11 6.5(6) . .
C13A C12A C11A Mg11 -173.8(7) . .
O6A C12A C11A Mg10 9(2) . .
C13A C12A C11A Mg10 -171.4(16) . .
Mg11 C12A C11A Mg10 2.4(19) . .
C9A C10A C11A O5A 179.5(8) . .
O4A C10A C11A O5A -3.3(11) . .
Mg10 C10A C11A O5A -1.0(7) . .
C9A C10A C11A C12A 4.3(13) . .
O4A C10A C11A C12A -178.4(7) . .
Mg10 C10A C11A C12A -176.2(9) . .
C9A C10A C11A Mg11 158.4(14) . .
O4A C10A C11A Mg11 -24(2) . .
Mg10 C10A C11A Mg11 -22.0(17) . .
C9A C10A C11A Mg10 -179.5(8) . .
O4A C10A C11A Mg10 -2.3(6) . .
Mg8 O5C C11C C12C 3.4(12) . .
Mg7 O5C C11C C12C -176.9(7) . .
Mg8 O5C C11C C10C -175.0(7) . .
Mg7 O5C C11C C10C 4.6(11) . .
Mg7 O5C C11C Mg8 179.7(9) . .
Mg8 O5C C11C Mg7 -179.7(9) . .
O4C C10C C11C O5C 0.8(13) . .
C9C C10C C11C O5C -179.9(8) . .
Mg7 C10C C11C O5C -3.2(8) . .
O4C C10C C11C C12C -177.6(9) . .
C9C C10C C11C C12C 1.7(15) . .
Mg7 C10C C11C C12C 178.4(10) . .
O4C C10C C11C Mg8 -9(3) . .
C9C C10C C11C Mg8 170.0(16) . .
Mg7 C10C C11C Mg8 -13(2) . .
O4C C10C C11C Mg7 4.0(7) . .
C9C C10C C11C Mg7 -176.7(9) . .
O4C C10C C9C C8C 176.2(8) . .
C11C C10C C9C C8C -3.0(13) . .
Mg7 C10C C9C C8C -170(2) . .
O4C C10C C9C C7C 3.6(14) . .
C11C C10C C9C C7C -175.6(8) . .
Mg7 C10C C9C C7C 18(3) . .
C6C C7C C9C C10C 85.8(10) . .
C29C C7C C9C C10C -144.3(9) . .
C6C C7C C9C C8C -86.3(10) . .
C29C C7C C9C C8C 43.5(12) . .
C29A C7A C6A C1A -38.9(12) . .
C9A C7A C6A C1A 87.6(10) . .
C29A C7A C6A C5A 150.1(8) . .
C9A C7A C6A C5A -83.4(10) . .
C13B C8B C9B C10B 0.7(12) . .
C13B C8B C9B C7B 178.9(7) . .
Mg5 O6B C12B C13B -171.5(7) . .
Mg5 O6B C12B C11B 5.6(8) . .
C8B C13B C12B O6B -177.8(7) . .
C14B C13B C12B O6B -2.2(12) . .
C8B C13B C12B C11B 5.2(12) . .
C14B C13B C12B C11B -179.1(7) . .
C8B C13B C12B Mg5 156(2) . .
C14B C13B C12B Mg5 -28(3) . .
O6A C12A C13A C8A -179.3(8) . .
C11A C12A C13A C8A 1.1(12) . .
Mg11 C12A C13A C8A -150(3) . .
O6A C12A C13A C14A -2.1(13) . .
C11A C12A C13A C14A 178.3(7) . .
Mg11 C12A C13A C14A 27(3) . .
C20B C15B C16B C17B -3.7(11) . .
C20B C15B C16B C14B 175.2(7) . .
C32B C14B C16B C17B -140.9(8) . .
C13B C14B C16B C17B 86.7(9) . .
C32B C14B C16B C15B 40.2(11) . .
C13B C14B C16B C15B -92.2(9) . .
C22B C23B C24B O10B 175.6(8) . .
C21B C23B C24B O10B -1.2(15) . .
C22B C23B C24B C25B -4.1(14) . .
C21B C23B C24B C25B 179.2(9) . .
Mg9 O10B C24B C23B 179.9(8) 2_656 .
Mg9 O10B C24B C25B -0.4(11) 2_656 .
Mg10 O11C C25C C24C -164.4(8) . .
Mg6 O11C C25C C24C -0.9(12) 2_656 .
Mg10 O11C C25C C26C 10.2(11) . .
Mg6 O11C C25C C26C 173.6(7) 2_656 .
Mg6 O11C C25C Mg10 163.4(8) 2_656 .
Mg10 O11C C25C Mg6 -163.4(8) . 2_656
O12C C26C C25C C24C 173.9(9) . .
C27C C26C C25C C24C -8.9(15) . .
Mg10 C26C C25C C24C 167.5(10) . .
O12C C26C C25C O11C -0.5(14) . .
C27C C26C C25C O11C 176.7(8) . .
Mg10 C26C C25C O11C -6.9(7) . .
O12C C26C C25C Mg10 6.4(8) . .
C27C C26C C25C Mg10 -176.4(8) . .
O12C C26C C25C Mg6 11(3) . 2_656
C27C C26C C25C Mg6 -171.5(15) . 2_656
Mg10 C26C C25C Mg6 4.9(19) . 2_656
C6A C7A C29A C30A -166.1(10) . .
C9A C7A C29A C30A 70.4(11) . .
C27A C22A C23A C24A 1.3(12) . .
C27A C22A C23A C21A 175.6(8) . .
C35A C21A C23A C22A 40.2(12) . .
C20A C21A C23A C22A -87.9(10) . .
C35A C21A C23A C24A -145.6(8) . .
C20A C21A C23A C24A 86.2(10) . .
C20C C15C C16C C17C 1.7(13) . .
C20C C15C C16C C14C 178.9(8) . .
C32C C14C C16C C17C -149.7(8) . .
C13C C14C C16C C17C 87.1(10) . .
C32C C14C C16C C15C 33.2(12) . .
C13C C14C C16C C15C -90.1(9) . .
Mg3 O1C C3C C2C -179.0(7) . .
Mg3 O1C C3C C4C -1.5(12) . .
C1C C2C C3C O1C 176.7(9) . .
C28C C2C C3C O1C 0.7(13) . .
C1C C2C C3C C4C -0.8(14) . .
C28C C2C C3C C4C -176.7(9) . .
C1C C2C C3C Mg3 174(3) . .
C28C C2C C3C Mg3 -2(3) . .
C15C C20C C21C C23C 91.3(9) . .
C19C C20C C21C C23C -88.4(9) . .
C15C C20C C21C C35C -33.7(11) . .
C19C C20C C21C C35C 146.6(8) . .
Mg3 O3A C5A C6A -175.5(7) . .
Mg3 O3A C5A C4A 3.4(9) . .
C1A C6A C5A O3A -176.2(8) . .
C7A C6A C5A O3A -4.7(13) . .
C1A C6A C5A C4A 4.9(13) . .
C7A C6A C5A C4A 176.4(7) . .
C1A C6A C5A Mg3 172(2) . .
C7A C6A C5A Mg3 -17(3) . .
Mg4 O5B C11B C10B 0.1(10) . .
Mg5 O5B C11B C10B 173.9(6) . .
Mg4 O5B C11B C12B -178.5(6) . .
Mg5 O5B C11B C12B -4.6(10) . .
Mg5 O5B C11B Mg4 173.9(7) . .
Mg4 O5B C11B Mg5 -173.9(7) . .
O6B C12B C11B O5B -0.7(11) . .
C13B C12B C11B O5B 176.6(7) . .
Mg5 C12B C11B O5B 3.2(7) . .
O6B C12B C11B C10B -179.3(7) . .
C13B C12B C11B C10B -2.0(12) . .
Mg5 C12B C11B C10B -175.4(8) . .
O6B C12B C11B Mg4 -4(2) . .
C13B C12B C11B Mg4 173.4(15) . .
Mg5 C12B C11B Mg4 0.0(18) . .
O6B C12B C11B Mg5 -3.9(6) . .
C13B C12B C11B Mg5 173.4(7) . .
Mg1 O3B C5B C6B 179.6(8) . .
Mg1 O3B C5B C4B 0.6(10) . .
C4A C3A C2A C1A 6.6(14) . .
O1A C3A C2A C1A 179.8(8) . .
Mg1 C3A C2A C1A 162(2) . .
C4A C3A C2A C28A -173.8(9) . .
O1A C3A C2A C28A -0.7(15) . .
Mg1 C3A C2A C28A -19(3) . .
C8B C9B C10B O4B 176.4(7) . .
C7B C9B C10B O4B -1.8(12) . .
C8B C9B C10B C11B 2.4(12) . .
C7B C9B C10B C11B -175.8(7) . .
C8B C9B C10B Mg4 -179(100) . .
C7B C9B C10B Mg4 3(3) . .
Mg4 O4B C10B C9B 178.5(7) . .
Mg4 O4B C10B C11B -7.2(8) . .
O5B C11B C10B C9B 179.6(7) . .
C12B C11B C10B C9B -1.8(12) . .
Mg4 C11B C10B C9B 179.6(8) . .
Mg5 C11B C10B C9B -167.1(15) . .
O5B C11B C10B O4B 4.9(11) . .
C12B C11B C10B O4B -176.5(7) . .
Mg4 C11B C10B O4B 4.9(6) . .
Mg5 C11B C10B O4B 18(2) . .
O5B C11B C10B Mg4 0.0(7) . .
C12B C11B C10B Mg4 178.6(8) . .
Mg5 C11B C10B Mg4 13.3(18) . .
C23B C22B C27B C26B 1.1(14) . .
C23B C22B C27B C28B -178.7(8) . .
O11C C25C C24C O10C 2.1(15) . .
C26C C25C C24C O10C -172.1(8) . .
Mg10 C25C C24C O10C -27(3) . .
Mg6 C25C C24C O10C 1.5(8) 2_656 .
O11C C25C C24C C23C -178.1(8) . .
C26C C25C C24C C23C 7.7(16) . .
Mg10 C25C C24C C23C 152.5(18) . .
Mg6 C25C C24C C23C -178.7(9) 2_656 .
O11C C25C C24C Mg6 0.6(8) . 2_656
C26C C25C C24C Mg6 -173.6(10) . 2_656
Mg10 C25C C24C Mg6 -29(2) . 2_656
Mg6 O10C C24C C25C -2.0(10) 2_656 .
Mg6 O10C C24C C23C 178.1(6) 2_656 .
C16C C14C C32C C33C 171.0(8) . .
C13C C14C C32C C33C -67.9(11) . .
Mg8 O6C C12C C11C -1.2(11) . .
Mg8 O6C C12C C13C 175.8(7) . .
O5C C11C C12C O6C -1.5(14) . .
C10C C11C C12C O6C 176.9(9) . .
Mg8 C11C C12C O6C 0.8(8) . .
Mg7 C11C C12C O6C -8(3) . .
O5C C11C C12C C13C -178.7(8) . .
C10C C11C C12C C13C -0.2(14) . .
Mg8 C11C C12C C13C -176.3(8) . .
Mg7 C11C C12C C13C 174.7(17) . .
O5C C11C C12C Mg8 -2.4(8) . .
C10C C11C C12C Mg8 176.1(9) . .
Mg7 C11C C12C Mg8 -9(2) . .
C1C C6C C5C C4C -3.1(16) . .
C7C C6C C5C C4C 176.1(11) . .
C1C C6C C5C O3C -177.5(8) . .
C7C C6C C5C O3C 1.7(15) . .
C1C C6C C5C Mg2 -177(2) . .
C7C C6C C5C Mg2 3(3) . .
Mg2 O3C C5C C4C 4.5(12) . .
Mg2 O3C C5C C6C 179.6(8) . .
C26C C27C C22C C23C -1.9(13) . .
C28C C27C C22C C23C -177.9(8) . .
C17A C16A C15A C20A 0.8(12) . .
C14A C16A C15A C20A 177.1(8) . .
Mg2 O2C C4C C5C -12.3(17) . .
Mg3 O2C C4C C5C -176.8(11) . .
Mg2 O2C C4C C3C 174.3(10) . .
Mg3 O2C C4C C3C 9.8(16) . .
Mg3 O2C C4C Mg2 -164.5(12) . .
Mg2 O2C C4C Mg3 164.5(12) . .
C6C C5C C4C O2C -169.5(12) . .
O3C C5C C4C O2C 5.2(19) . .
Mg2 C5C C4C O2C 8.4(12) . .
C6C C5C C4C C3C 4.1(19) . .
O3C C5C C4C C3C 178.9(10) . .
Mg2 C5C C4C C3C -177.9(12) . .
C6C C5C C4C Mg2 -177.9(11) . .
O3C C5C C4C Mg2 -3.2(8) . .
C6C C5C C4C Mg3 -179(100) . .
O3C C5C C4C Mg3 -4(5) . .
Mg2 C5C C4C Mg3 -1(4) . .
O1C C3C C4C O2C -5.9(17) . .
C2C C3C C4C O2C 171.7(11) . .
Mg3 C3C C4C O2C -7.0(11) . .
O1C C3C C4C C5C -179.7(10) . .
C2C C3C C4C C5C -2.1(17) . .
Mg3 C3C C4C C5C 179.2(12) . .
O1C C3C C4C Mg2 7(4) . .
C2C C3C C4C Mg2 -175(3) . .
Mg3 C3C C4C Mg2 6(3) . .
O1C C3C C4C Mg3 1.0(8) . .
C2C C3C C4C Mg3 178.7(9) . .
Mg2 O1B C3B C4B -2.7(10) . .
Mg2 O1B C3B C2B 176.6(7) . .
C13B C14B C32B C33B -56.8(10) . .
C16B C14B C32B C33B 174.0(7) . .
C34B C33B C32B C14B 179.5(11) . .
C18A C19A C20A C15A 2.2(14) . .
O9A C19A C20A C15A 179.6(8) . .
Mg9 C19A C20A C15A 160.5(19) . .
C18A C19A C20A C21A -178.9(9) . .
O9A C19A C20A C21A -1.5(15) . .
Mg9 C19A C20A C21A -21(3) . .
C16A C15A C20A C19A -1.0(11) . .
C16A C15A C20A C21A -179.9(9) . .
C23A C21A C20A C19A -87.4(12) . .
C35A C21A C20A C19A 144.5(10) . .
C23A C21A C20A C15A 91.4(10) . .
C35A C21A C20A C15A -36.7(13) . .
C27C C28C C38C C39C -59.4(10) . .
C2C C28C C38C C39C 178.3(8) . .
O1A C3A C4A O2A -2.0(14) . .
C2A C3A C4A O2A 171.5(9) . .
Mg1 C3A C4A O2A -1.9(8) . .
O1A C3A C4A C5A 178.9(9) . .
C2A C3A C4A C5A -7.6(13) . .
Mg1 C3A C4A C5A 179.0(8) . .
O1A C3A C4A Mg1 -0.1(8) . .
C2A C3A C4A Mg1 173.4(10) . .
O1A C3A C4A Mg3 16(3) . .
C2A C3A C4A Mg3 -170.3(18) . .
Mg1 C3A C4A Mg3 16(2) . .
Mg3 O2A C4A C3A 172.0(8) . .
Mg1 O2A C4A C3A 2.6(11) . .
Mg3 O2A C4A C5A -8.8(10) . .
Mg1 O2A C4A C5A -178.2(6) . .
Mg3 O2A C4A Mg1 169.4(8) . .
Mg1 O2A C4A Mg3 -169.4(8) . .
O3A C5A C4A C3A -177.4(9) . .
C6A C5A C4A C3A 1.6(12) . .
Mg3 C5A C4A C3A -175.0(8) . .
O3A C5A C4A O2A 3.4(11) . .
C6A C5A C4A O2A -177.6(8) . .
Mg3 C5A C4A O2A 5.8(6) . .
O3A C5A C4A Mg1 0(2) . .
C6A C5A C4A Mg1 178.7(14) . .
Mg3 C5A C4A Mg1 2.0(18) . .
O3A C5A C4A Mg3 -2.4(7) . .
C6A C5A C4A Mg3 176.6(8) . .
C27C C22C C23C C24C 0.6(13) . .
C27C C22C C23C C21C 179.3(8) . .
C25C C24C C23C C22C -3.3(13) . .
O10C C24C C23C C22C 176.6(7) . .
Mg6 C24C C23C C22C -179(100) 2_656 .
C25C C24C C23C C21C 177.9(9) . .
O10C C24C C23C C21C -2.3(12) . .
Mg6 C24C C23C C21C 2(3) 2_656 .
C20C C21C C23C C22C -86.8(10) . .
C35C C21C C23C C22C 40.0(11) . .
C20C C21C C23C C24C 91.8(10) . .
C35C C21C C23C C24C -141.3(8) . .
C15C C16C C17C O7C 179.4(7) . .
C14C C16C C17C O7C 2.0(12) . .
C15C C16C C17C C18C -4.9(12) . .
C14C C16C C17C C18C 177.8(7) . .
Mg11 O7C C17C C16C -173.4(7) 2_656 .
Mg11 O7C C17C C18C 10.5(8) 2_656 .
O8C C18C C17C C16C -176.2(8) . .
C19C C18C C17C C16C 6.8(11) . .
Mg11 C18C C17C C16C 176.3(8) 2_656 .
Mg6 C18C C17C C16C -169.1(18) . .
O8C C18C C17C O7C 0.0(11) . .
C19C C18C C17C O7C -177.1(6) . .
Mg11 C18C C17C O7C -7.6(6) 2_656 .
Mg6 C18C C17C O7C 7(3) . .
C9C C7C C29C C30C 62.7(11) . .
C6C C7C C29C C30C -169.2(9) . .
Mg4 O11A C25A C26A 9.2(11) . .
Mg12 O11A C25A C26A 177.3(7) 2_656 .
Mg4 O11A C25A C24A -173.6(7) . .
Mg12 O11A C25A C24A -5.5(11) 2_656 .
Mg12 O11A C25A Mg4 168.1(8) 2_656 .
Mg4 O11A C25A Mg12 -168.1(8) . 2_656
O11A C25A C24A O10A 7.3(12) . .
C26A C25A C24A O10A -175.4(8) . .
Mg4 C25A C24A O10A -8(3) . .
Mg12 C25A C24A O10A 3.5(6) 2_656 .
O11A C25A C24A C23A -174.0(8) . .
C26A C25A C24A C23A 3.3(13) . .
Mg4 C25A C24A C23A 170.7(17) . .
Mg12 C25A C24A C23A -177.8(8) 2_656 .
O11A C25A C24A Mg12 3.8(7) . 2_656
C26A C25A C24A Mg12 -178.9(9) . 2_656
Mg4 C25A C24A Mg12 -12(2) . 2_656
Mg12 O10A C24A C25A -4.9(9) 2_656 .
Mg12 O10A C24A C23A 176.4(6) 2_656 .
C22A C23A C24A C25A -3.9(12) . .
C21A C23A C24A C25A -178.5(8) . .
C22A C23A C24A O10A 174.8(7) . .
C21A C23A C24A O10A 0.2(12) . .
C22A C23A C24A Mg12 -176.1(18) . 2_656
C21A C23A C24A Mg12 9(3) . 2_656
C12A C13A C8A C9A -0.9(13) . .
C14A C13A C8A C9A -178.1(7) . .
C10A C9A C8A C13A 2.4(12) . .
C7A C9A C8A C13A 178.4(7) . .
C7C C29C C30C C31C -178.2(19) . .
C20A C19A C18A O8A 176.9(9) . .
O9A C19A C18A O8A -0.6(14) . .
Mg9 C19A C18A O8A 4.0(8) . .
C20A C19A C18A C17A -3.1(14) . .
O9A C19A C18A C17A 179.4(9) . .
Mg9 C19A C18A C17A -176.0(8) . .
C20A C19A C18A Mg9 172.9(10) . .
O9A C19A C18A Mg9 -4.6(7) . .
C20A C19A C18A Mg8 -169.5(19) . 2_656
O9A C19A C18A Mg8 13(3) . 2_656
Mg9 C19A C18A Mg8 18(2) . 2_656
Mg9 O8A C18A C19A -5.7(11) . .
Mg8 O8A C18A C19A 174.3(8) 2_656 .
Mg9 O8A C18A C17A 174.3(7) . .
Mg8 O8A C18A C17A -5.7(10) 2_656 .
Mg8 O8A C18A Mg9 180.0(7) 2_656 .
Mg9 O8A C18A Mg8 -180.0(7) . 2_656
C5A C6A C1A C2A -5.9(12) . .
C7A C6A C1A C2A -176.8(8) . .
C3A C2A C1A C6A 0.3(11) . .
C28A C2A C1A C6A -179.2(9) . .
Mg8 O7A C17A C16A -178.9(8) 2_656 .
Mg8 O7A C17A C18A -1.2(10) 2_656 .
C15A C16A C17A O7A 176.1(8) . .
C14A C16A C17A O7A -0.3(14) . .
C15A C16A C17A C18A -1.6(13) . .
C14A C16A C17A C18A -178.0(8) . .
C15A C16A C17A Mg8 173(3) . 2_656
C14A C16A C17A Mg8 -4(4) . 2_656
C19A C18A C17A O7A -175.2(9) . .
O8A C18A C17A O7A 4.8(12) . .
Mg9 C18A C17A O7A 18(3) . .
Mg8 C18A C17A O7A 0.8(7) 2_656 .
C19A C18A C17A C16A 2.7(12) . .
O8A C18A C17A C16A -177.3(8) . .
Mg9 C18A C17A C16A -164.5(18) . .
Mg8 C18A C17A C16A 178.8(8) 2_656 .
C19A C18A C17A Mg8 -176.0(9) . 2_656
O8A C18A C17A Mg8 4.0(7) . 2_656
Mg9 C18A C17A Mg8 17(2) . 2_656
O3B C5B C6B C1B 179.9(8) . .
C4B C5B C6B C1B -1.2(14) . .
Mg1 C5B C6B C1B -179(100) . .
O3B C5B C6B C7B -5.0(14) . .
C4B C5B C6B C7B 173.9(8) . .
Mg1 C5B C6B C7B -4(3) . .
C24B C23B C21B C20B 87.0(11) . .
C22B C23B C21B C20B -89.5(10) . .
C24B C23B C21B C35B -145.0(10) . .
C22B C23B C21B C35B 38.4(12) . .
C15B C20B C21B C23B 96.2(9) . .
C19B C20B C21B C23B -86.8(10) . .
C15B C20B C21B C35B -31.7(11) . .
C19B C20B C21B C35B 145.2(8) . .
C23B C21B C35B C36B 61.3(10) . .
C20B C21B C35B C36B -172.4(8) . .
O6C C12C C13C C8C -176.6(9) . .
C11C C12C C13C C8C 0.3(13) . .
Mg8 C12C C13C C8C -163(3) . .
O6C C12C C13C C14C 2.8(13) . .
C11C C12C C13C C14C 179.8(8) . .
Mg8 C12C C13C C14C 16(3) . .
C32C C14C C13C C8C -34.9(12) . .
C16C C14C C13C C8C 89.7(10) . .
C32C C14C C13C C12C 145.7(8) . .
C16C C14C C13C C12C -89.7(9) . .
O9B C19B C18B O8B -7.5(13) . .
C20B C19B C18B O8B 177.6(8) . .
Mg12 C19B C18B O8B -1.5(7) . .
O9B C19B C18B C17B 177.1(8) . .
C20B C19B C18B C17B 2.1(14) . .
Mg12 C19B C18B C17B -176.9(10) . .
O9B C19B C18B Mg5 -9(3) . 2_656
C20B C19B C18B Mg5 176.3(17) . 2_656
Mg12 C19B C18B Mg5 -3(2) . 2_656
O9B C19B C18B Mg12 -6.0(7) . .
C20B C19B C18B Mg12 179.1(8) . .
Mg12 O8B C18B C19B 2.2(10) . .
Mg5 O8B C18B C19B -179.4(7) 2_656 .
Mg12 O8B C18B C17B 177.8(7) . .
Mg5 O8B C18B C17B -3.8(10) 2_656 .
Mg12 O8B C18B Mg5 -178.4(7) . 2_656
Mg5 O8B C18B Mg12 178.4(7) 2_656 .
C33A C32A C14A C16A 59.3(11) . .
C33A C32A C14A C13A -171.8(8) . .
C17A C16A C14A C32A -144.6(9) . .
C15A C16A C14A C32A 39.0(12) . .
C17A C16A C14A C13A 84.4(10) . .
C15A C16A C14A C13A -92.1(9) . .
C12A C13A C14A C32A 144.3(8) . .
C8A C13A C14A C32A -38.5(11) . .
C12A C13A C14A C16A -85.1(9) . .
C8A C13A C14A C16A 92.1(9) . .
O1B C3B C2B C1B -178.8(8) . .
C4B C3B C2B C1B 0.5(13) . .
Mg2 C3B C2B C1B -168(3) . .
O1B C3B C2B C28B 6.8(13) . .
C4B C3B C2B C28B -173.9(8) . .
Mg2 C3B C2B C28B 17(3) . .
C28C C38C C39C C40C 175.4(10) . .
C20C C21C C35C C36C -173.1(9) . .
C23C C21C C35C C36C 62.9(11) . .
C12C C13C C8C C9C -1.9(14) . .
C14C C13C C8C C9C 178.7(8) . .
C10C C9C C8C C13C 3.3(14) . .
C7C C9C C8C C13C 175.6(9) . .
C21B C35B C36B C37B -178.4(9) . .
Mg7 O11B C25B C26B 4.9(13) . .
Mg9 O11B C25B C26B 171.0(9) 2_656 .
Mg7 O11B C25B C24B -170.6(8) . .
Mg9 O11B C25B C24B -4.4(12) 2_656 .
Mg9 O11B C25B Mg7 166.1(8) 2_656 .
Mg7 O11B C25B Mg9 -166.1(8) . 2_656
C23B C24B C25B C26B 7.5(16) . .
O10B C24B C25B C26B -172.2(10) . .
C23B C24B C25B O11B -177.1(10) . .
O10B C24B C25B O11B 3.2(14) . .
C23B C24B C25B Mg7 164.1(17) . .
O10B C24B C25B Mg7 -16(3) . .
C23B C24B C25B Mg9 180.0(10) . 2_656
O10B C24B C25B Mg9 0.3(8) . 2_656
C3B C2B C1B C6B 3.0(13) . .
C28B C2B C1B C6B 176.8(8) . .
C5B C6B C1B C2B -2.6(13) . .
C7B C6B C1B C2B -177.6(8) . .
C3A C2A C28A C27A 88.1(11) . .
C1A C2A C28A C27A -92.4(9) . .
C3A C2A C28A C38A -142.0(9) . .
C1A C2A C28A C38A 37.5(12) . .
C39A C38A C28A C2A 65.0(11) . .
C39A C38A C28A C27A -164.6(9) . .
C23A C22A C27A C26A 1.8(12) . .
C23A C22A C27A C28A -175.3(7) . .
C2A C28A C27A C22A 88.6(10) . .
C38A C28A C27A C22A -42.4(11) . .
C2A C28A C27A C26A -88.5(9) . .
C38A C28A C27A C26A 140.6(8) . .
Mg1 O2B C4B C3B 174.1(7) . .
Mg2 O2B C4B C3B 8.9(11) . .
Mg1 O2B C4B C5B -5.4(11) . .
Mg2 O2B C4B C5B -170.6(7) . .
Mg1 O2B C4B Mg2 165.2(8) . .
Mg2 O2B C4B Mg1 -165.2(8) . .
O1B C3B C4B O2B -4.5(13) . .
C2B C3B C4B O2B 176.2(8) . .
Mg2 C3B C4B O2B -6.3(8) . .
O1B C3B C4B C5B 175.0(8) . .
C2B C3B C4B C5B -4.3(14) . .
Mg2 C3B C4B C5B 173.1(9) . .
O1B C3B C4B Mg2 1.9(7) . .
C2B C3B C4B Mg2 -177.4(8) . .
O1B C3B C4B Mg1 7(3) . .
C2B C3B C4B Mg1 -172.2(16) . .
Mg2 C3B C4B Mg1 5.2(19) . .
O3B C5B C4B O2B 3.2(13) . .
C6B C5B C4B O2B -175.8(9) . .
Mg1 C5B C4B O2B 3.6(7) . .
O3B C5B C4B C3B -176.2(8) . .
C6B C5B C4B C3B 4.7(15) . .
Mg1 C5B C4B C3B -175.8(9) . .
O3B C5B C4B Mg2 -16(3) . .
C6B C5B C4B Mg2 164.6(16) . .
Mg1 C5B C4B Mg2 -16(2) . .
O3B C5B C4B Mg1 -0.4(7) . .
C6B C5B C4B Mg1 -179.4(9) . .
Mg5 O7B C17B C16B 177.5(7) 2_656 .
Mg5 O7B C17B C18B -7.8(10) 2_656 .
C15B C16B C17B O7B 176.9(7) . .
C14B C16B C17B O7B -2.0(13) . .
C15B C16B C17B C18B 2.2(12) . .
C14B C16B C17B C18B -176.8(8) . .
C15B C16B C17B Mg5 -176(2) . 2_656
C14B C16B C17B Mg5 5(3) . 2_656
C19B C18B C17B O7B -176.5(8) . .
O8B C18B C17B O7B 8.2(13) . .
Mg5 C18B C17B O7B 5.4(7) 2_656 .
Mg12 C18B C17B O7B 13(3) . .
C19B C18B C17B C16B -1.5(14) . .
O8B C18B C17B C16B -176.9(8) . .
Mg5 C18B C17B C16B -179.6(8) 2_656 .
Mg12 C18B C17B C16B -172.4(16) . .
C19B C18B C17B Mg5 178.0(10) . 2_656
O8B C18B C17B Mg5 2.7(8) . 2_656
Mg12 C18B C17B Mg5 7(2) . 2_656
C39B C38B C28B C27B -61.4(12) . .
C39B C38B C28B C2B 173.7(10) . .
C22B C27B C28B C38B -39.4(12) . .
C26B C27B C28B C38B 140.8(9) . .
C22B C27B C28B C2B 86.3(10) . .
C26B C27B C28B C2B -93.5(10) . .
C1B C2B C28B C38B 35.7(12) . .
C3B C2B C28B C38B -150.2(8) . .
C1B C2B C28B C27B -91.0(10) . .
C3B C2B C28B C27B 83.1(9) . .
C23A C21A C35A C36A 170.9(9) . .
C20A C21A C35A C36A -61.9(12) . .
C37A C36A C35A C21A -179.9(12) . .
Mg10 O10I C1Q O3I -44(2) . .
Mg10 O10I C1Q C2Q 134.6(10) . .
Mg3 O3I C1Q O10I 78(2) . .
Mg3 O3I C1Q C2Q -101.0(16) . .
O11B C25B C26B O12B -0.9(16) . .
C24B C25B C26B O12B 174.4(9) . .
Mg7 C25B C26B O12B 2.5(8) . .
Mg9 C25B C26B O12B 17(3) 2_656 .
O11B C25B C26B C27B 178.3(9) . .
C24B C25B C26B C27B -6.3(17) . .
Mg7 C25B C26B C27B -178.3(10) . .
Mg9 C25B C26B C27B -163.4(19) 2_656 .
O11B C25B C26B Mg7 -3.4(9) . .
C24B C25B C26B Mg7 172.0(11) . .
Mg9 C25B C26B Mg7 15(2) 2_656 .
Mg7 O12B C26B C25B -3.4(12) . .
Mg7 O12B C26B C27B 177.3(7) . .
C22B C27B C26B C25B 2.2(15) . .
C28B C27B C26B C25B -178.0(10) . .
C22B C27B C26B O12B -178.6(8) . .
C28B C27B C26B O12B 1.3(14) . .
C22B C27B C26B Mg7 -172(2) . .
C28B C27B C26B Mg7 8(3) . .
C5W N1W C2W C3W 19.1(17) . .
C5W N1W C2W C1W 140.8(12) . .
C5B C6B C7B C29B 147.9(9) . .
C1B C6B C7B C29B -37.2(12) . .
C5B C6B C7B C9B -82.3(11) . .
C1B C6B C7B C9B 92.6(10) . .
C30B C29B C7B C6B -173.3(9) . .
C30B C29B C7B C9B 59.3(12) . .
C10B C9B C7B C6B 90.5(10) . .
C8B C9B C7B C6B -87.6(10) . .
C10B C9B C7B C29B -140.0(8) . .
C8B C9B C7B C29B 41.9(11) . .
C14A C32A C33A C34A -179.1(9) . .
C3Q C4Q C5Q N1Q -18(2) . .
Mg5 O5O C4S N2S 161.7(9) . .
C6S N2S C4S O5O -8(2) . .
C5S N2S C4S O5O 179.4(11) . .
C7B C29B C30B C31B 66.9(19) . .
C5Q C4Q C3Q C2Q 32(2) . .
Mg7 O7I C1W O2I -51.7(19) . .
Mg7 O7I C1W C2W 134.2(11) . .
Mg2 O2I C1W O7I 83(2) . .
Mg2 O2I C1W C2W -103.6(15) . .
C3W C2W C1W O7I -68.2(17) . .
N1W C2W C1W O7I 178.4(10) . .
C3W C2W C1W O2I 117.5(15) . .
N1W C2W C1W O2I 4.1(15) . .
C14C C32C C33C C34C 175.6(11) . .
Mg4 O12A C26A C25A 1.1(9) . .
Mg4 O12A C26A C27A 176.6(7) . .
O11A C25A C26A O12A -7.3(13) . .
C24A C25A C26A O12A 175.5(8) . .
Mg4 C25A C26A O12A -0.8(7) . .
Mg12 C25A C26A O12A -1(3) 2_656 .
O11A C25A C26A C27A 177.2(8) . .
C24A C25A C26A C27A 0.0(13) . .
Mg4 C25A C26A C27A -176.3(8) . .
Mg12 C25A C26A C27A -176.3(19) 2_656 .
O11A C25A C26A Mg4 -6.5(8) . .
C24A C25A C26A Mg4 176.3(9) . .
Mg12 C25A C26A Mg4 0(2) 2_656 .
C22A C27A C26A O12A -177.7(7) . .
C28A C27A C26A O12A -0.5(12) . .
C22A C27A C26A C25A -2.4(13) . .
C28A C27A C26A C25A 174.7(8) . .
C22A C27A C26A Mg4 -169(2) . .
C28A C27A C26A Mg4 9(3) . .
N1P C5P C4P C3P -28(3) . .
C4P C5P N1P C2P 4.7(19) . .
C21C C35C C36C C37C 176.6(9) . .
Mg4 O4I C1P O1I -48(3) . .
Mg4 O4I C1P C2P 130.2(15) . .
Mg1 O1I C1P O4I 71(2) . .
Mg1 O1I C1P C2P -107.0(16) . .
C4Q C5Q N1Q C2Q -3(2) . .
C7A C29A C30A C31A 171.3(13) . .
C28A C38A C39A C40A -179.5(13) . .
C5Q N1Q C2Q C3Q 20.3(16) . .
C5Q N1Q C2Q C1Q 148.5(14) . .
C4Q C3Q C2Q N1Q -31.4(17) . .
C4Q C3Q C2Q C1Q -153.2(14) . .
O10I C1Q C2Q N1Q 177.2(12) . .
O3I C1Q C2Q N1Q -4.1(19) . .
O10I C1Q C2Q C3Q -67.6(17) . .
O3I C1Q C2Q C3Q 111.1(15) . .
C28B C38B C39B C40B -166.4(11) . .
C3W C4W C5W N1W -27(2) . .
C2W N1W C5W C4W 7(2) . .
C5P N1P C2P C1P 141.8(13) . .
C5P N1P C2P C3P 14.9(16) . .
O4I C1P C2P N1P 179.4(13) . .
O1I C1P C2P N1P -3(2) . .
O4I C1P C2P C3P -64(2) . .
O1I C1P C2P C3P 113.9(17) . .
N1W C2W C3W C4W -38(2) . .
C1W C2W C3W C4W -154.0(15) . .
C5W C4W C3W C2W 41(2) . .
C5P C4P C3P C2P 37(3) . .
N1P C2P C3P C4P -31(2) . .
C1P C2P C3P C4P -151.7(19) . .
