#------------------------------------------------------------------------------
#$Date: 2017-10-21 04:26:56 +0300 (Sat, 21 Oct 2017) $
#$Revision: 202238 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/08/7120808.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_7120808
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_sum            'C276 H258 Mg24 N8 O140'
_chemical_formula_weight         6510.33
_chemical_name_common            'PgC3OH, Pro, DMF, Mg'
_chemical_name_systematic
'C-propan-3-ol pyrogallol[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                 118.990(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   28.8873(12)
_cell_length_b                   35.5602(13)
_cell_length_c                   21.8751(9)
_cell_measurement_reflns_used    9228
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.95
_cell_measurement_theta_min      2.31
_cell_volume                     19655.4(14)
_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 0.982
_diffrn_measured_fraction_theta_max 0.975
_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  0.0545
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            177587
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.672
_diffrn_reflns_theta_min         2.145
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.095
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_description       plate
_exptl_crystal_F_000             6756
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.444
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details
;
 Flack x determined using 11102 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.353(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.478
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1864
_refine_ls_number_reflns         36618
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.488
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_gt           0.1147
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3166
_refine_ls_wR_factor_ref         0.3569
_reflns_Friedel_coverage         0.954
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                27885
_reflns_number_total             36618
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc07390a2.cif
_cod_data_source_block           1_CCDC1
_cod_database_code               7120808
_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   0.811
_shelx_estimated_absorpt_t_max   0.947
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 0.41464(11) 0.30859(8) 0.49968(15) 0.0440(6) Uani 1 1 d . .
Mg2 Mg 0.56925(13) 0.56521(8) 0.24465(17) 0.0515(7) Uani 1 1 d . .
Mg12 Mg 0.2352(2) 0.45977(9) 0.2374(3) 0.0843(14) Uani 1 1 d . .
Mg10 Mg 0.27816(16) 0.51315(10) 0.12673(17) 0.0701(9) Uani 1 1 d . .
Mg7 Mg 0.63822(19) 0.66073(15) 0.4056(2) 0.0901(15) Uani 1 1 d . .
Mg3 Mg 0.44418(12) 0.51194(10) 0.1365(2) 0.0837(12) Uani 1 1 d . .
Mg1 Mg 0.57061(14) 0.45990(8) 0.2371(3) 0.0912(17) Uani 1 1 d . .
Mg4 Mg 0.63543(17) 0.36619(15) 0.40377(19) 0.0867(15) Uani 1 1 d . .
Mg9 Mg 0.29021(18) 0.65962(15) 0.40064(19) 0.0895(16) Uani 1 1 d . .
Mg8 Mg 0.41395(11) 0.71753(8) 0.49812(16) 0.0460(6) Uani 1 1 d . .
O10A O 0.5152(2) 0.28732(17) 0.4231(3) 0.0467(14) Uani 1 1 d . .
O9C O 0.2675(2) 0.67071(16) 0.3000(3) 0.0450(13) Uani 1 1 d . .
O6B O 0.7770(2) 0.39578(15) 0.6258(3) 0.0460(14) Uani 1 1 d . .
O4A O 0.3046(3) 0.47099(18) 0.0852(4) 0.0589(17) Uani 1 1 d . .
O11A O 0.5933(2) 0.3267(2) 0.4207(4) 0.0616(18) Uani 1 1 d . .
O8A O 0.3506(2) 0.3316(2) 0.4178(3) 0.0519(15) Uani 1 1 d . .
O7B O 0.8072(3) 0.44671(14) 0.7125(4) 0.0483(14) Uani 1 1 d . .
O9A O 0.4288(2) 0.28920(15) 0.4208(3) 0.0401(12) Uani 1 1 d . .
O6A O 0.2352(3) 0.40486(16) 0.2081(4) 0.0540(16) Uani 1 1 d . .
O4C O 0.5855(2) 0.67015(15) 0.3033(3) 0.0422(12) Uani 1 1 d . .
O12A O 0.5861(2) 0.35346(18) 0.3001(3) 0.0475(14) Uani 1 1 d . .
O7C O 0.4270(2) 0.73763(17) 0.4214(3) 0.0463(13) Uani 1 1 d . .
O8O O 0.3774(3) 0.76694(18) 0.5027(4) 0.0613(18) Uani 1 1 d . .
O3B O 0.6498(2) 0.44683(14) 0.2902(4) 0.0479(14) Uani 1 1 d . .
O4B O 0.6841(2) 0.39445(16) 0.3786(3) 0.0423(12) Uani 1 1 d . .
O10B O 0.7762(2) 0.62981(18) 0.6229(3) 0.0491(14) Uani 1 1 d . .
O3C O 0.5503(2) 0.61950(16) 0.2149(3) 0.0492(14) Uani 1 1 d . .
O5B O 0.6948(3) 0.37408(19) 0.5021(3) 0.0560(16) Uani 1 1 d . .
O1C O 0.3875(3) 0.55324(17) 0.0884(3) 0.0574(17) Uani 1 1 d . .
C14A C 0.2492(4) 0.33122(19) 0.1626(4) 0.0432(19) Uani 1 1 d . .
H14A H 0.2197 0.3366 0.1728 0.052 Uiso 1 1 calc R U
O12B O 0.6876(3) 0.63061(18) 0.3773(4) 0.0590(17) Uani 1 1 d . .
C19A C 0.3872(3) 0.2983(2) 0.3565(5) 0.0429(19) Uani 1 1 d . .
C2B C 0.7361(3) 0.5467(2) 0.3460(5) 0.0420(18) Uani 1 1 d . .
C1A C 0.4154(3) 0.3683(2) 0.0969(4) 0.0395(17) Uani 1 1 d . .
H1A H 0.3973 0.3449 0.0837 0.047 Uiso 1 1 calc R U
C16B C 0.8494(3) 0.4780(2) 0.6550(4) 0.0369(16) Uani 1 1 d . .
O3A O 0.3908(2) 0.46971(16) 0.0863(4) 0.0582(18) Uani 1 1 d . .
C20A C 0.3809(3) 0.28449(19) 0.2937(5) 0.0415(19) Uani 1 1 d . .
O1B O 0.6495(3) 0.57904(17) 0.2896(4) 0.0562(16) Uani 1 1 d . .
C21A C 0.4230(3) 0.2591(2) 0.2955(4) 0.0380(17) Uani 1 1 d . .
H21A H 0.4386 0.2456 0.3412 0.046 Uiso 1 1 calc R U
C13A C 0.2635(3) 0.36795(18) 0.1387(3) 0.0357(17) Uani 1 1 d . .
C10B C 0.7296(3) 0.40604(19) 0.4376(5) 0.0381(17) Uani 1 1 d . .
C9B C 0.7709(3) 0.4280(2) 0.4366(5) 0.046(2) Uani 1 1 d . .
C24A C 0.5097(3) 0.2948(2) 0.3584(5) 0.0413(18) Uani 1 1 d . .
C6A C 0.3871(4) 0.4023(2) 0.0735(4) 0.0456(19) Uani 1 1 d . .
C19C C 0.3033(3) 0.6951(2) 0.2943(4) 0.0421(18) Uani 1 1 d . .
O7A O 0.2678(2) 0.35452(16) 0.2973(3) 0.0434(13) Uani 1 1 d . .
C11B C 0.7331(3) 0.3956(3) 0.5022(5) 0.0439(19) Uani 1 1 d . .
C27C C 0.3008(4) 0.6232(2) 0.0729(5) 0.050(2) Uani 1 1 d . .
O6C O 0.5138(2) 0.73586(16) 0.4219(3) 0.0420(12) Uani 1 1 d . .
C23A C 0.4677(3) 0.2835(2) 0.2968(4) 0.0389(17) Uani 1 1 d . .
O1A O 0.5483(3) 0.40439(16) 0.2116(4) 0.066(2) Uani 1 1 d . .
O11B O 0.6961(3) 0.6542(2) 0.5014(4) 0.072(2) Uani 1 1 d . .
O2B O 0.5983(2) 0.5130(2) 0.2620(4) 0.0747(19) Uani 1 1 d . .
C18A C 0.3459(3) 0.3205(2) 0.3583(5) 0.0405(17) Uani 1 1 d . .
C12B C 0.7768(3) 0.4064(2) 0.5643(5) 0.0436(19) Uani 1 1 d . .
O11C O 0.2510(5) 0.55725(17) 0.1583(5) 0.099(4) Uani 1 1 d . .
O5C O 0.5894(2) 0.69248(18) 0.4198(3) 0.0465(13) Uani 1 1 d . .
O10C O 0.2330(3) 0.62230(18) 0.2070(4) 0.0633(19) Uani 1 1 d . .
C2A C 0.4697(4) 0.3692(2) 0.1394(5) 0.0454(19) Uani 1 1 d . .
O9B O 0.8053(3) 0.57942(17) 0.7108(4) 0.0544(16) Uani 1 1 d . .
O6O O 0.3777(3) 0.2568(2) 0.4990(4) 0.069(2) Uani 1 1 d . .
C15A C 0.3362(4) 0.2956(2) 0.2301(4) 0.0434(19) Uani 1 1 d . .
H15A H 0.3327 0.2869 0.1870 0.052 Uiso 1 1 calc R U
C10C C 0.5469(3) 0.6942(2) 0.2953(4) 0.0375(16) Uani 1 1 d . .
O8C O 0.3478(3) 0.6960(2) 0.4190(3) 0.0561(16) Uani 1 1 d . .
C17B C 0.8219(4) 0.4780(2) 0.6917(5) 0.050(2) Uani 1 1 d . .
O2A O 0.4914(4) 0.4678(2) 0.1797(6) 0.114(5) Uani 1 1 d . .
C29C C 0.4815(4) 0.7241(2) 0.1076(5) 0.0460(19) Uani 1 1 d . .
H29A H 0.4467 0.7326 0.1007 0.055 Uiso 1 1 calc R U
H29B H 0.4762 0.7137 0.0627 0.055 Uiso 1 1 calc R U
C8B C 0.8125(4) 0.4380(2) 0.4992(6) 0.049(2) Uani 1 1 d . .
H8B H 0.8400 0.4526 0.4992 0.059 Uiso 1 1 calc R U
O12C O 0.3015(3) 0.55428(14) 0.0818(4) 0.0554(17) Uani 1 1 d . .
C22A C 0.4651(4) 0.29566(19) 0.2313(5) 0.0432(19) Uani 1 1 d . .
H22A H 0.4361 0.2883 0.1879 0.052 Uiso 1 1 calc R U
C10A C 0.2931(4) 0.4370(2) 0.1011(5) 0.051(2) Uani 1 1 d . .
C28C C 0.3269(3) 0.6222(2) 0.0306(4) 0.045(2) Uani 1 1 d . .
H28C H 0.3180 0.5975 0.0058 0.054 Uiso 1 1 calc R U
C28A C 0.5012(3) 0.3312(2) 0.1643(4) 0.0383(17) Uani 1 1 d . .
H28A H 0.5382 0.3374 0.1752 0.046 Uiso 1 1 calc R U
O8B O 0.7823(4) 0.5121(2) 0.7487(5) 0.089(2) Uani 1 1 d . .
C20C C 0.2976(3) 0.7081(2) 0.2301(4) 0.0419(18) Uani 1 1 d . .
C13B C 0.8169(3) 0.4280(2) 0.5637(5) 0.042(2) Uani 1 1 d . .
O5A O 0.2608(5) 0.4704(2) 0.1689(6) 0.090(3) Uani 1 1 d . .
C12A C 0.2564(4) 0.40273(19) 0.1660(5) 0.050(2) Uani 1 1 d . .
C9C C 0.5047(3) 0.7067(2) 0.2313(4) 0.0379(17) Uani 1 1 d . .
C11C C 0.5486(3) 0.7048(2) 0.3590(4) 0.0397(17) Uani 1 1 d . .
C8A C 0.2841(4) 0.3681(3) 0.0964(5) 0.055(2) Uani 1 1 d . .
H8A H 0.2888 0.3448 0.0790 0.065 Uiso 1 1 calc R U
C16A C 0.2970(3) 0.31920(19) 0.2298(5) 0.0373(17) Uani 1 1 d . .
C29B C 0.8177(5) 0.4402(3) 0.3669(7) 0.071(3) Uani 1 1 d . .
H29C H 0.8420 0.4586 0.4014 0.085 Uiso 1 1 calc R U
H29D H 0.8343 0.4150 0.3807 0.085 Uiso 1 1 calc R U
C32B C 0.9159(3) 0.4413(2) 0.6334(6) 0.053(2) Uani 1 1 d . .
H32A H 0.9211 0.4169 0.6158 0.063 Uiso 1 1 calc R U
H32B H 0.9146 0.4611 0.6006 0.063 Uiso 1 1 calc R U
C38C C 0.3079(4) 0.6528(3) -0.0257(5) 0.056(2) Uani 1 1 d D .
H38A H 0.3164 0.6776 -0.0020 0.067 Uiso 1 1 calc R U
H38B H 0.3287 0.6506 -0.0505 0.067 Uiso 1 1 calc R U
C26A C 0.5469(4) 0.3301(2) 0.2971(5) 0.0444(19) Uani 1 1 d . .
C5A C 0.4125(3) 0.4355(3) 0.1015(5) 0.051(2) Uani 1 1 d . .
C7B C 0.7650(3) 0.4400(2) 0.3687(5) 0.0434(19) Uani 1 1 d . .
H7B H 0.7420 0.4208 0.3338 0.052 Uiso 1 1 calc R U
C35C C 0.2304(4) 0.7251(2) 0.1039(6) 0.058(3) Uani 1 1 d . .
H35A H 0.2255 0.7484 0.1248 0.069 Uiso 1 1 calc R U
H35B H 0.2580 0.7302 0.0906 0.069 Uiso 1 1 calc R U
C3A C 0.4953(3) 0.4013(3) 0.1677(4) 0.048(2) Uani 1 1 d . .
C8C C 0.4672(3) 0.72977(19) 0.2345(4) 0.0346(16) Uani 1 1 d . .
H8C H 0.4389 0.7385 0.1916 0.042 Uiso 1 1 calc R U
C5B C 0.6791(3) 0.4788(2) 0.3089(5) 0.0409(18) Uani 1 1 d . .
C15B C 0.8617(2) 0.5122(3) 0.6355(4) 0.0427(14) Uani 1 1 d . .
H15B H 0.8793 0.5117 0.6083 0.051 Uiso 1 1 calc R U
C25C C 0.2617(6) 0.5916(3) 0.1367(6) 0.068(3) Uani 1 1 d . .
C18B C 0.8078(3) 0.5128(3) 0.7107(4) 0.0495(16) Uani 1 1 d . .
C4A C 0.4688(4) 0.4367(2) 0.1472(7) 0.075(4) Uani 1 1 d . .
C7C C 0.5037(4) 0.6926(2) 0.1648(5) 0.049(2) Uani 1 1 d . .
H7C H 0.5407 0.6865 0.1756 0.058 Uiso 1 1 calc R U
C15C C 0.3381(3) 0.73114(19) 0.2323(4) 0.0383(17) Uani 1 1 d . .
H15C H 0.3356 0.7390 0.1893 0.046 Uiso 1 1 calc R U
C23B C 0.8176(4) 0.5978(2) 0.5639(5) 0.0435(19) Uani 1 1 d . .
C4B C 0.6532(3) 0.5143(3) 0.2932(4) 0.0511(17) Uani 1 1 d . .
C21B C 0.8641(3) 0.5839(2) 0.6324(5) 0.045(2) Uani 1 1 d . .
H21B H 0.8686 0.6025 0.6691 0.054 Uiso 1 1 calc R U
C1B C 0.7614(3) 0.5121(3) 0.3634(4) 0.0434(14) Uani 1 1 d . .
H1B H 0.7990 0.5116 0.3892 0.052 Uiso 1 1 calc R U
C27A C 0.5055(4) 0.3183(2) 0.2327(4) 0.0420(18) Uani 1 1 d . .
O2I O 0.5728(6) 0.5661(4) 0.3401(6) 0.123(4) Uani 1 1 d . .
C6C C 0.4713(3) 0.6580(2) 0.1409(4) 0.0383(17) Uani 1 1 d . .
C22C C 0.2883(3) 0.65600(19) 0.0949(4) 0.0340(15) Uani 1 1 d . .
H22C H 0.2969 0.6790 0.0807 0.041 Uiso 1 1 calc R U
C3B C 0.6801(3) 0.5468(2) 0.3102(5) 0.047(2) Uani 1 1 d . .
C14B C 0.8619(3) 0.4405(2) 0.6324(5) 0.0435(18) Uani 1 1 d . .
H14B H 0.8652 0.4215 0.6679 0.052 Uiso 1 1 calc R U
C28B C 0.7638(3) 0.5840(2) 0.3657(5) 0.0449(19) Uani 1 1 d . .
H28B H 0.7401 0.6024 0.3293 0.054 Uiso 1 1 calc R U
C35A C 0.4025(4) 0.2285(2) 0.2379(6) 0.056(2) Uani 1 1 d . .
H35C H 0.3740 0.2142 0.2402 0.067 Uiso 1 1 calc R U
H35D H 0.3868 0.2411 0.1917 0.067 Uiso 1 1 calc R U
C7A C 0.3275(3) 0.4032(3) 0.0276(4) 0.0439(19) Uani 1 1 d . .
H7A H 0.3187 0.4279 0.0028 0.053 Uiso 1 1 calc R U
C13C C 0.4683(3) 0.74069(18) 0.2946(4) 0.0344(16) Uani 1 1 d . .
C19B C 0.8219(3) 0.5461(2) 0.6912(5) 0.0416(18) Uani 1 1 d . .
C24C C 0.2530(3) 0.6245(3) 0.1588(5) 0.051(2) Uani 1 1 d . .
C22B C 0.8129(3) 0.5875(2) 0.5005(5) 0.0393(18) Uani 1 1 d . .
H22B H 0.8402 0.5728 0.5002 0.047 Uiso 1 1 calc R U
C1D C 0.3876(4) 0.7833(3) 0.5595(6) 0.066(3) Uani 1 1 d . .
C32C C 0.4054(4) 0.7963(2) 0.2389(5) 0.049(2) Uani 1 1 d . .
H32C H 0.3905 0.7845 0.1922 0.058 Uiso 1 1 calc R U
H32D H 0.3765 0.8102 0.2411 0.058 Uiso 1 1 calc R U
C5O C 0.3815(3) 0.7429(2) 0.2942(4) 0.0368(16) Uani 1 1 d . .
O4I O 0.5779(4) 0.4081(4) 0.4028(5) 0.111(4) Uani 1 1 d . .
C24B C 0.7778(3) 0.6197(2) 0.5642(5) 0.0429(18) Uani 1 1 d . .
C25A C 0.5506(3) 0.3169(3) 0.3584(4) 0.0443(19) Uani 1 1 d . .
O2C O 0.4944(3) 0.55559(17) 0.1810(6) 0.100(4) Uani 1 1 d . .
C33C C 0.4468(5) 0.8230(3) 0.2476(7) 0.078(3) Uani 1 1 d D .
H33A H 0.4767 0.8090 0.2485 0.093 Uiso 1 1 calc R U
H33B H 0.4600 0.8360 0.2930 0.093 Uiso 1 1 calc R U
C3C C 0.4153(4) 0.5889(2) 0.1043(5) 0.052(2) Uani 1 1 d . .
O10O O 0.2013(5) 0.5106(5) 0.0314(6) 0.131(4) Uani 1 1 d . .
C17A C 0.3024(3) 0.3311(2) 0.2931(5) 0.0411(18) Uani 1 1 d . .
C30C C 0.5212(6) 0.7594(3) 0.1296(7) 0.077(3) Uani 1 1 d D .
H30A H 0.5191 0.7735 0.1672 0.093 Uiso 1 1 calc R U
H30B H 0.5579 0.7499 0.1488 0.093 Uiso 1 1 calc R U
C26C C 0.2875(4) 0.5898(2) 0.0960(5) 0.0452(19) Uani 1 1 d . .
C33B C 0.9635(4) 0.4487(4) 0.7043(10) 0.099(5) Uani 1 1 d . .
H33C H 0.9574 0.4721 0.7237 0.118 Uiso 1 1 calc R U
H33D H 0.9667 0.4279 0.7362 0.118 Uiso 1 1 calc R U
O8I O 0.4485(5) 0.6628(4) 0.4911(8) 0.136(5) Uani 1 1 d . .
C38B C 0.8165(3) 0.5840(3) 0.3634(6) 0.056(2) Uani 1 1 d D .
H38C H 0.8331 0.6091 0.3778 0.067 Uiso 1 1 calc R U
H38D H 0.8408 0.5654 0.3979 0.067 Uiso 1 1 calc R U
C9A C 0.3002(3) 0.4030(3) 0.0750(4) 0.0434(18) Uani 1 1 d . .
O6I O 0.4530(5) 0.3619(2) 0.5024(6) 0.103(4) Uani 1 1 d . .
C18C C 0.3457(4) 0.7078(2) 0.3558(4) 0.0449(19) Uani 1 1 d . .
C12C C 0.5088(3) 0.72733(19) 0.3576(4) 0.0352(16) Uani 1 1 d . .
C14C C 0.4259(3) 0.7655(2) 0.2949(5) 0.0417(19) Uani 1 1 d . .
H14C H 0.4432 0.7789 0.3408 0.050 Uiso 1 1 calc R U
C27B C 0.7692(4) 0.5978(2) 0.4356(5) 0.0431(19) Uani 1 1 d . .
C2C C 0.3865(4) 0.6231(2) 0.0769(4) 0.046(2) Uani 1 1 d . .
C23C C 0.2640(3) 0.6579(3) 0.1367(5) 0.050(2) Uani 1 1 d . .
C32A C 0.2307(4) 0.2994(2) 0.1065(5) 0.059(3) Uani 1 1 d . .
H32E H 0.2576 0.2956 0.0914 0.071 Uiso 1 1 calc R U
H32F H 0.2269 0.2756 0.1270 0.071 Uiso 1 1 calc R U
O7I O 0.6145(5) 0.6116(3) 0.4232(7) 0.109(3) Uani 1 1 d . .
N1D N 0.3757(5) 0.8179(3) 0.5675(6) 0.084(3) Uani 1 1 d . .
C5C C 0.4976(4) 0.6224(2) 0.1678(6) 0.055(2) Uani 1 1 d . .
C17C C 0.3833(3) 0.7304(2) 0.3570(4) 0.0340(15) Uani 1 1 d . .
C35B C 0.9159(3) 0.5824(3) 0.6324(6) 0.059(3) Uani 1 1 d . .
H35E H 0.9217 0.6068 0.6152 0.071 Uiso 1 1 calc R U
H35F H 0.9142 0.5626 0.5997 0.071 Uiso 1 1 calc R U
C26B C 0.7315(4) 0.6197(3) 0.4367(5) 0.047(2) Uani 1 1 d . .
O1I O 0.5544(5) 0.4537(3) 0.3225(9) 0.127(5) Uani 1 1 d . .
C25B C 0.7346(4) 0.6315(2) 0.4992(5) 0.0444(19) Uani 1 1 d . .
C33A C 0.1781(6) 0.3099(5) 0.0438(7) 0.090(4) Uani 1 1 d D .
H33E H 0.1833 0.3313 0.0187 0.108 Uiso 1 1 calc R U
H33F H 0.1530 0.3180 0.0600 0.108 Uiso 1 1 calc R U
O9I O 0.3444(6) 0.6189(3) 0.4086(7) 0.140(5) Uani 1 1 d . .
C34B C 1.0147(3) 0.4522(4) 0.7025(7) 0.075(3) Uani 1 1 d . .
H34A H 1.0119 0.4721 0.6692 0.090 Uiso 1 1 calc R U
H34B H 1.0439 0.4588 0.7494 0.090 Uiso 1 1 calc R U
C30A C 0.2447(7) 0.3804(6) -0.0797(8) 0.118(6) Uani 1 1 d D .
H30C H 0.2384 0.4066 -0.0974 0.141 Uiso 1 1 calc R U
H30D H 0.2237 0.3754 -0.0557 0.141 Uiso 1 1 calc R U
C6B C 0.7344(4) 0.4785(3) 0.3449(5) 0.0451(19) Uani 1 1 d . .
C11A C 0.2698(4) 0.4371(2) 0.1437(5) 0.048(2) Uani 1 1 d . .
C1W C 0.5437(5) 0.4243(4) 0.3602(7) 0.082(3) Uani 1 1 d D .
O3O O 0.4630(6) 0.5085(4) 0.0503(9) 0.159(6) Uani 1 1 d . .
C20B C 0.8498(3) 0.5470(2) 0.6533(5) 0.046(2) Uani 1 1 d . .
O3I O 0.4211(5) 0.5170(6) 0.2256(5) 0.166(7) Uani 1 1 d . .
C21C C 0.2511(3) 0.6946(2) 0.1601(4) 0.0413(18) Uani 1 1 d . .
H21C H 0.2214 0.6889 0.1699 0.050 Uiso 1 1 calc R U
O1O O 0.5826(10) 0.4646(4) 0.1452(10) 0.234(13) Uani 1 1 d . .
C30B C 0.8107(4) 0.4500(3) 0.2952(7) 0.067(3) Uani 1 1 d D .
H30E H 0.7887 0.4305 0.2612 0.081 Uiso 1 1 calc R U
H30F H 0.7918 0.4743 0.2797 0.081 Uiso 1 1 calc R U
C38A C 0.4819(5) 0.3009(3) 0.1057(5) 0.064(3) Uani 1 1 d . .
H38E H 0.4445 0.2948 0.0906 0.077 Uiso 1 1 calc R U
H38F H 0.4836 0.3115 0.0650 0.077 Uiso 1 1 calc R U
C4W C 0.3963(6) 0.4044(7) 0.2752(10) 0.157(12) Uani 1 1 d D .
H4W1 H 0.3727 0.3911 0.2312 0.188 Uiso 1 1 calc R U
H4W2 H 0.3810 0.4021 0.3069 0.188 Uiso 1 1 calc R U
C1C C 0.4172(4) 0.6551(2) 0.0939(4) 0.0432(19) Uani 1 1 d . .
H1C H 0.3997 0.6777 0.0712 0.052 Uiso 1 1 calc R U
C2W C 0.4865(6) 0.4188(7) 0.3454(11) 0.176(13) Uani 1 1 d D .
H2W H 0.4873 0.4214 0.3914 0.211 Uiso 1 1 calc R U
C36C C 0.1795(5) 0.7169(3) 0.0384(6) 0.078(4) Uani 1 1 d D .
H36A H 0.1848 0.6937 0.0174 0.093 Uiso 1 1 calc R U
H36B H 0.1523 0.7111 0.0521 0.093 Uiso 1 1 calc R U
N1P N 0.4515(14) 0.5850(10) 0.2872(19) 0.250 Uiso 1 1 d D U
H1P1 H 0.4828 0.5857 0.3279 0.300 Uiso 1 1 calc R U
H1P2 H 0.4552 0.5708 0.2552 0.300 Uiso 1 1 calc R U
C4C C 0.4665(4) 0.5901(2) 0.1523(5) 0.051(2) Uani 1 1 d . .
C29A C 0.3061(5) 0.3725(3) -0.0298(5) 0.067(3) Uani 1 1 d . .
H29E H 0.3111 0.3472 -0.0083 0.081 Uiso 1 1 calc R U
H29F H 0.3253 0.3733 -0.0569 0.081 Uiso 1 1 calc R U
C4Q C 0.6996(5) 0.4944(6) 0.5106(10) 0.116(6) Uani 1 1 d D .
H4Q1 H 0.7274 0.4826 0.5028 0.139 Uiso 1 1 calc R U
H4Q2 H 0.7089 0.4910 0.5602 0.139 Uiso 1 1 calc R U
C2P C 0.4050(7) 0.5714(4) 0.2983(9) 0.119(7) Uani 1 1 d D .
H2P H 0.4293 0.5545 0.3374 0.143 Uiso 1 1 calc R U
C36B C 0.9623(4) 0.5746(5) 0.7039(7) 0.081(4) Uani 1 1 d D .
H36C H 0.9535 0.5537 0.7262 0.097 Uiso 1 1 calc R U
H36D H 0.9699 0.5972 0.7339 0.097 Uiso 1 1 calc R U
C4P C 0.4211(10) 0.6384(5) 0.3116(14) 0.178(13) Uani 1 1 d D .
H4P1 H 0.3904 0.6557 0.2916 0.214 Uiso 1 1 calc R U
H4P2 H 0.4525 0.6522 0.3468 0.214 Uiso 1 1 calc R U
C36A C 0.4449(7) 0.2007(4) 0.2430(8) 0.096(5) Uani 1 1 d D .
H36E H 0.4684 0.1939 0.2925 0.115 Uiso 1 1 calc R U
H36F H 0.4667 0.2126 0.2247 0.115 Uiso 1 1 calc R U
N1Q N 0.6142(5) 0.5104(5) 0.4276(8) 0.126(5) Uani 1 1 d D .
H1Q1 H 0.6082 0.5103 0.3827 0.152 Uiso 1 1 calc R U
H1Q2 H 0.5829 0.5064 0.4271 0.152 Uiso 1 1 calc R U
C39A C 0.5126(6) 0.2669(3) 0.1273(6) 0.075(3) Uani 1 1 d D .
H39A H 0.4965 0.2483 0.0890 0.090 Uiso 1 1 calc R U
H39B H 0.5110 0.2564 0.1682 0.090 Uiso 1 1 calc R U
C34C C 0.4268(7) 0.8526(4) 0.1885(10) 0.113(6) Uani 1 1 d D .
H34C H 0.4239 0.8754 0.2123 0.136 Uiso 1 1 calc R U
H34D H 0.4585 0.8568 0.1832 0.136 Uiso 1 1 calc R U
C34A C 0.1542(10) 0.2756(5) -0.0073(10) 0.23(2) Uani 1 1 d D .
H34E H 0.1541 0.2530 0.0191 0.281 Uiso 1 1 calc R U
H34F H 0.1172 0.2812 -0.0429 0.281 Uiso 1 1 calc R U
C3W C 0.4475(9) 0.3878(4) 0.3068(11) 0.121(7) Uani 1 1 d D .
H3W1 H 0.4547 0.3767 0.2708 0.145 Uiso 1 1 calc R U
H3W2 H 0.4501 0.3678 0.3397 0.145 Uiso 1 1 calc R U
O7O O 0.6823(3) 0.7140(2) 0.3965(5) 0.086(2) Uani 1 1 d . .
C5W C 0.3993(8) 0.4414(4) 0.2614(11) 0.134(8) Uani 1 1 d D .
H5W1 H 0.3777 0.4570 0.2755 0.161 Uiso 1 1 calc R U
H5W2 H 0.3866 0.4452 0.2109 0.161 Uiso 1 1 calc R U
O10I O 0.3453(8) 0.5264(4) 0.2194(6) 0.170(8) Uani 1 1 d . .
C3D C 0.3440(13) 0.8410(5) 0.5015(10) 0.189(14) Uani 1 1 d . .
H3D1 H 0.3376 0.8661 0.5142 0.283 Uiso 1 1 calc R U
H3D2 H 0.3639 0.8431 0.4760 0.283 Uiso 1 1 calc R U
H3D3 H 0.3101 0.8285 0.4720 0.283 Uiso 1 1 calc R U
N1W N 0.4573(5) 0.4517(2) 0.3037(5) 0.079(3) Uani 1 1 d D .
H1W1 H 0.4701 0.4586 0.2746 0.095 Uiso 1 1 calc R U
H1W2 H 0.4613 0.4714 0.3324 0.095 Uiso 1 1 calc R U
O2O O 0.5668(6) 0.5603(4) 0.1433(6) 0.121(4) Uani 1 1 d . .
C5Q C 0.6533(13) 0.4800(3) 0.4690(12) 0.196(15) Uani 1 1 d D .
H5Q1 H 0.6403 0.4661 0.4970 0.235 Uiso 1 1 calc R U
H5Q2 H 0.6563 0.4620 0.4367 0.235 Uiso 1 1 calc R U
C40B C 0.8632(17) 0.5753(14) 0.292(2) 0.250 Uiso 1 1 d D U
H40A H 0.8819 0.5995 0.3086 0.300 Uiso 1 1 calc R U
H40B H 0.8870 0.5549 0.3210 0.300 Uiso 1 1 calc R U
O15A O 0.4531(7) 0.1447(4) 0.1843(8) 0.143(5) Uani 1 1 d D .
C39C C 0.2507(5) 0.6528(4) -0.0790(7) 0.081(3) Uani 1 1 d D .
H39C H 0.2300 0.6469 -0.0550 0.097 Uiso 1 1 calc R U
H39D H 0.2446 0.6322 -0.1125 0.097 Uiso 1 1 calc R U
C2D C 0.3874(7) 0.8340(3) 0.6357(9) 0.102(5) Uani 1 1 d . .
H2D1 H 0.3751 0.8601 0.6293 0.153 Uiso 1 1 calc R U
H2D2 H 0.3693 0.8193 0.6556 0.153 Uiso 1 1 calc R U
H2D3 H 0.4257 0.8333 0.6674 0.153 Uiso 1 1 calc R U
O12O O 0.1514(10) 0.4669(5) 0.1435(8) 0.197(10) Uani 1 1 d . .
O12I O 0.3085(9) 0.4608(6) 0.3258(12) 0.183(7) Uiso 1 1 d . .
C1Q C 0.6048(6) 0.5749(5) 0.4039(9) 0.097(4) Uani 1 1 d D .
O14B O 1.0244(12) 0.4166(9) 0.6810(16) 0.250 Uiso 1 1 d . U
Mg11 Mg 0.2259(3) 0.56578(9) 0.2265(3) 0.108(2) Uani 1 1 d . .
O11I O 0.3040(6) 0.5661(4) 0.3132(10) 0.161(7) Uani 1 1 d . .
O14A O 0.1845(13) 0.2687(9) -0.0399(16) 0.250 Uiso 1 1 d D U
C31A C 0.231(2) 0.3492(11) -0.144(2) 0.250 Uiso 1 1 d D U
H31A H 0.1968 0.3538 -0.1861 0.300 Uiso 1 1 calc R U
H31B H 0.2598 0.3472 -0.1564 0.300 Uiso 1 1 calc R U
O9O O 0.2371(4) 0.7128(3) 0.3891(6) 0.094(3) Uani 1 1 d . .
O13B O 0.8820(12) 0.4110(8) 0.3132(15) 0.250 Uiso 1 1 d D U
O11O O 0.1466(11) 0.5711(5) 0.1311(9) 0.209(10) Uani 1 1 d . .
C31B C 0.8628(8) 0.4529(7) 0.2956(12) 0.169(11) Uani 1 1 d D .
H31C H 0.8873 0.4705 0.3320 0.203 Uiso 1 1 calc R U
H31D H 0.8581 0.4606 0.2495 0.203 Uiso 1 1 calc R U
O13C O 0.4545(13) 0.7905(8) 0.0261(15) 0.250 Uiso 1 1 d D U
C31C C 0.5107(17) 0.7850(13) 0.073(2) 0.250 Uiso 1 1 d D U
H31E H 0.5275 0.7752 0.0463 0.300 Uiso 1 1 calc R U
H31F H 0.5270 0.8096 0.0932 0.300 Uiso 1 1 calc R U
C3Q C 0.6934(17) 0.5352(11) 0.491(2) 0.250 Uiso 1 1 d D U
H3Q1 H 0.7143 0.5508 0.5332 0.300 Uiso 1 1 calc R U
H3Q2 H 0.7062 0.5401 0.4573 0.300 Uiso 1 1 calc R U
C37C C 0.1593(7) 0.7436(5) -0.0124(9) 0.104(5) Uiso 1 1 d D .
H37A H 0.1203 0.7415 -0.0350 0.124 Uiso 1 1 calc R U
H37B H 0.1693 0.7364 -0.0481 0.124 Uiso 1 1 calc R U
C5P C 0.430(2) 0.6241(12) 0.260(2) 0.250 Uiso 1 1 d D U
H5P1 H 0.4567 0.6394 0.2543 0.300 Uiso 1 1 calc R U
H5P2 H 0.3972 0.6229 0.2144 0.300 Uiso 1 1 calc R U
C2Q C 0.6358(17) 0.5446(11) 0.459(2) 0.250 Uiso 1 1 d D U
H2Q H 0.6276 0.5480 0.4985 0.300 Uiso 1 1 calc R U
O13A O 0.2298(12) 0.3153(9) -0.1003(16) 0.250 Uiso 1 1 d D U
O16C O 0.2354(12) 0.7196(8) -0.0551(15) 0.250 Uiso 1 1 d D U
C37A C 0.4173(16) 0.1637(11) 0.199(2) 0.250 Uiso 1 1 d D U
H37C H 0.4062 0.1472 0.2259 0.300 Uiso 1 1 calc R U
H37D H 0.3854 0.1707 0.1547 0.300 Uiso 1 1 calc R U
C39B C 0.8110(18) 0.5753(14) 0.298(2) 0.250 Uiso 1 1 d D U
H39E H 0.7861 0.5936 0.2637 0.300 Uiso 1 1 calc R U
H39F H 0.7946 0.5501 0.2842 0.300 Uiso 1 1 calc R U
C40C C 0.2286(19) 0.6896(11) -0.121(2) 0.250 Uiso 1 1 d D U
H40C H 0.1911 0.6868 -0.1574 0.300 Uiso 1 1 calc R U
H40D H 0.2498 0.6981 -0.1429 0.300 Uiso 1 1 calc R U
C40A C 0.5671(9) 0.2722(5) 0.1454(14) 0.145(8) Uani 1 1 d D .
H40E H 0.5870 0.2487 0.1659 0.174 Uiso 1 1 calc R U
H40F H 0.5828 0.2923 0.1809 0.174 Uiso 1 1 calc R U
O16A O 0.5719(12) 0.2826(9) 0.0821(15) 0.250 Uiso 1 1 d D U
O15B O 1.0567(10) 0.5773(8) 0.7720(13) 0.224(9) Uiso 1 1 d D .
C37B C 1.0141(15) 0.5638(13) 0.697(2) 0.250 Uiso 1 1 d D U
H37E H 1.0164 0.5364 0.6900 0.300 Uiso 1 1 calc R U
H37F H 1.0160 0.5780 0.6592 0.300 Uiso 1 1 calc R U
O15C O 0.1716(12) 0.7820(8) 0.0018(15) 0.250 Uiso 1 1 d D U
O5I O 0.6651(5) 0.4189(4) 0.5980(9) 0.158(7) Uani 1 1 d . .
O14C O 0.3933(12) 0.8568(9) 0.1328(15) 0.250 Uiso 1 1 d D U
O16B O 0.8491(12) 0.5699(9) 0.2243(17) 0.250 Uiso 1 1 d D U
Mg5 Mg 0.70631(19) 0.36839(18) 0.5988(2) 0.0982(18) Uani 1 1 d . .
C1P C 0.390(2) 0.5393(13) 0.246(2) 0.250 Uiso 1 1 d D U
C3P C 0.4087(19) 0.6004(11) 0.348(2) 0.250 Uiso 1 1 d D U
H3P1 H 0.4380 0.5954 0.3957 0.300 Uiso 1 1 calc R U
H3P2 H 0.3751 0.6031 0.3495 0.300 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O11A Mg6 O8A 101.6(3) 2_656 .
O11A Mg6 O10A 83.4(3) 2_656 2_656
O8A Mg6 O10A 173.0(3) . 2_656
O11A Mg6 O9A 175.9(3) 2_656 .
O8A Mg6 O9A 82.1(2) . .
O10A Mg6 O9A 92.8(2) 2_656 .
O11A Mg6 O6O 90.9(3) 2_656 .
O8A Mg6 O6O 95.9(3) . .
O10A Mg6 O6O 88.8(3) 2_656 .
O9A Mg6 O6O 90.4(3) . .
O11A Mg6 O6I 88.1(4) 2_656 .
O8A Mg6 O6I 84.7(4) . .
O10A Mg6 O6I 90.7(4) 2_656 .
O9A Mg6 O6I 90.5(3) . .
O6O Mg6 O6I 178.9(4) . .
O11A Mg6 C25A 27.4(3) 2_656 2_656
O8A Mg6 C25A 128.9(3) . 2_656
O10A Mg6 C25A 56.0(2) 2_656 2_656
O9A Mg6 C25A 148.7(3) . 2_656
O6O Mg6 C25A 90.4(3) . 2_656
O6I Mg6 C25A 88.5(3) . 2_656
O11A Mg6 C18A 127.3(3) 2_656 .
O8A Mg6 C18A 25.8(2) . .
O10A Mg6 C18A 149.2(3) 2_656 .
O9A Mg6 C18A 56.5(2) . .
O6O Mg6 C18A 92.2(3) . .
O6I Mg6 C18A 88.7(4) . .
C25A Mg6 C18A 154.6(3) 2_656 .
O11A Mg6 C24A 56.6(3) 2_656 2_656
O8A Mg6 C24A 157.9(3) . 2_656
O10A Mg6 C24A 26.8(2) 2_656 2_656
O9A Mg6 C24A 119.6(3) . 2_656
O6O Mg6 C24A 88.6(3) . 2_656
O6I Mg6 C24A 90.5(4) . 2_656
C25A Mg6 C24A 29.2(3) 2_656 2_656
C18A Mg6 C24A 176.0(3) . 2_656
O11A Mg6 C19A 157.0(3) 2_656 .
O8A Mg6 C19A 55.4(2) . .
O10A Mg6 C19A 119.6(3) 2_656 .
O9A Mg6 C19A 26.8(2) . .
O6O Mg6 C19A 90.6(3) . .
O6I Mg6 C19A 90.5(3) . .
C25A Mg6 C19A 175.5(3) 2_656 .
C18A Mg6 C19A 29.7(2) . .
C24A Mg6 C19A 146.4(3) 2_656 .
O2C Mg2 O2B 101.0(3) . .
O2C Mg2 O3C 84.5(3) . .
O2B Mg2 O3C 166.0(4) . .
O2C Mg2 O2I 102.8(6) . .
O2B Mg2 O2I 90.6(5) . .
O3C Mg2 O2I 100.7(4) . .
O2C Mg2 O1B 165.6(5) . .
O2B Mg2 O1B 82.1(3) . .
O3C Mg2 O1B 89.5(3) . .
O2I Mg2 O1B 91.2(5) . .
O2C Mg2 O2O 77.5(5) . .
O2B Mg2 O2O 85.5(5) . .
O3C Mg2 O2O 83.2(4) . .
O2I Mg2 O2O 176.1(6) . .
O1B Mg2 O2O 88.8(4) . .
O2C Mg2 C4B 128.0(3) . .
O2B Mg2 C4B 28.0(3) . .
O3C Mg2 C4B 142.2(3) . .
O2I Mg2 C4B 91.0(5) . .
O1B Mg2 C4B 54.1(3) . .
O2O Mg2 C4B 85.9(5) . .
O2C Mg2 C4C 28.6(3) . .
O2B Mg2 C4C 129.1(3) . .
O3C Mg2 C4C 56.0(2) . .
O2I Mg2 C4C 104.1(5) . .
O1B Mg2 C4C 144.1(3) . .
O2O Mg2 C4C 78.0(5) . .
C4B Mg2 C4C 154.1(3) . .
O2C Mg2 C5C 57.3(3) . .
O2B Mg2 C5C 155.2(3) . .
O3C Mg2 C5C 27.3(2) . .
O2I Mg2 C5C 105.0(5) . .
O1B Mg2 C5C 116.0(3) . .
O2O Mg2 C5C 78.5(5) . .
C4B Mg2 C5C 162.0(3) . .
C4C Mg2 C5C 28.8(2) . .
O8B Mg12 O5A 98.7(3) 2_656 .
O8B Mg12 O6A 167.0(5) 2_656 .
O5A Mg12 O6A 83.8(3) . .
O8B Mg12 O7B 82.4(3) 2_656 2_656
O5A Mg12 O7B 166.9(5) . 2_656
O6A Mg12 O7B 92.3(3) . 2_656
O8B Mg12 O12I 93.5(7) 2_656 .
O5A Mg12 O12I 96.6(8) . .
O6A Mg12 O12I 98.9(7) . .
O7B Mg12 O12I 96.3(7) 2_656 .
O8B Mg12 O12O 78.3(5) 2_656 .
O5A Mg12 O12O 85.6(7) . .
O6A Mg12 O12O 89.2(5) . .
O7B Mg12 O12O 81.9(6) 2_656 .
O12I Mg12 O12O 171.8(7) . .
O8B Mg12 C18B 26.8(3) 2_656 2_656
O5A Mg12 C18B 125.2(3) . 2_656
O6A Mg12 C18B 146.9(3) . 2_656
O7B Mg12 C18B 55.7(2) 2_656 2_656
O12I Mg12 C18B 93.6(7) . 2_656
O12O Mg12 C18B 78.7(4) . 2_656
O8B Mg12 C11A 126.1(3) 2_656 .
O5A Mg12 C11A 27.6(3) . .
O6A Mg12 C11A 56.3(3) . .
O7B Mg12 C11A 147.4(3) 2_656 .
O12I Mg12 C11A 97.1(7) . .
O12O Mg12 C11A 88.5(5) . .
C18B Mg12 C11A 151.8(3) 2_656 .
O8B Mg12 C12A 154.5(3) 2_656 .
O5A Mg12 C12A 57.4(3) . .
O6A Mg12 C12A 26.6(3) . .
O7B Mg12 C12A 118.8(3) 2_656 .
O12I Mg12 C12A 97.7(7) . .
O12O Mg12 C12A 90.2(5) . .
C18B Mg12 C12A 168.1(4) 2_656 .
C11A Mg12 C12A 29.8(2) . .
O8B Mg12 C17B 56.2(2) 2_656 2_656
O5A Mg12 C17B 152.9(4) . 2_656
O6A Mg12 C17B 118.4(3) . 2_656
O7B Mg12 C17B 26.3(2) 2_656 2_656
O12I Mg12 C17B 95.0(7) . 2_656
O12O Mg12 C17B 79.8(6) . 2_656
C18B Mg12 C17B 29.4(3) 2_656 2_656
C11A Mg12 C17B 167.4(4) . 2_656
C12A Mg12 C17B 144.4(3) . 2_656
O5A Mg10 O11C 102.2(3) . .
O5A Mg10 O12C 174.3(4) . .
O11C Mg10 O12C 83.2(3) . .
O5A Mg10 O10I 92.7(5) . .
O11C Mg10 O10I 79.8(7) . .
O12C Mg10 O10I 86.4(5) . .
O5A Mg10 O4A 83.0(3) . .
O11C Mg10 O4A 174.1(3) . .
O12C Mg10 O4A 91.7(2) . .
O10I Mg10 O4A 102.9(7) . .
O5A Mg10 O10O 92.5(6) . .
O11C Mg10 O10O 88.6(5) . .
O12C Mg10 O10O 89.4(5) . .
O10I Mg10 O10O 168.0(7) . .
O4A Mg10 O10O 88.4(4) . .
O5A Mg10 C11A 28.2(3) . .
O11C Mg10 C11A 130.0(3) . .
O12C Mg10 C11A 146.6(3) . .
O10I Mg10 C11A 101.1(5) . .
O4A Mg10 C11A 55.0(3) . .
O10O Mg10 C11A 88.5(5) . .
O5A Mg10 C10A 56.9(3) . .
O11C Mg10 C10A 158.4(3) . .
O12C Mg10 C10A 117.9(3) . .
O10I Mg10 C10A 104.5(6) . .
O4A Mg10 C10A 26.3(3) . .
O10O Mg10 C10A 87.4(5) . .
C11A Mg10 C10A 28.7(3) . .
O5A Mg10 C26C 157.7(3) . .
O11C Mg10 C26C 55.6(3) . .
O12C Mg10 C26C 27.6(2) . .
O10I Mg10 C26C 82.1(5) . .
O4A Mg10 C26C 119.3(3) . .
O10O Mg10 C26C 89.0(5) . .
C11A Mg10 C26C 173.8(3) . .
C10A Mg10 C26C 145.4(2) . .
O5A Mg10 C25C 129.0(3) . .
O11C Mg10 C25C 26.9(3) . .
O12C Mg10 C25C 56.3(3) . .
O10I Mg10 C25C 79.3(6) . .
O4A Mg10 C25C 147.9(3) . .
O10O Mg10 C25C 89.0(5) . .
C11A Mg10 C25C 156.8(3) . .
C10A Mg10 C25C 173.3(3) . .
C26C Mg10 C25C 28.7(3) . .
O5C Mg7 O11B 102.0(3) . .
O5C Mg7 O7I 97.8(5) . .
O11B Mg7 O7I 83.3(5) . .
O5C Mg7 O4C 82.3(3) . .
O11B Mg7 O4C 172.5(5) . .
O7I Mg7 O4C 102.4(5) . .
O5C Mg7 O12B 172.0(4) . .
O11B Mg7 O12B 84.6(3) . .
O7I Mg7 O12B 87.5(4) . .
O4C Mg7 O12B 90.7(3) . .
O5C Mg7 O7O 90.6(4) . .
O11B Mg7 O7O 88.3(4) . .
O7I Mg7 O7O 169.2(5) . .
O4C Mg7 O7O 85.4(3) . .
O12B Mg7 O7O 85.0(4) . .
O5C Mg7 C25B 130.9(3) . .
O11B Mg7 C25B 28.9(3) . .
O7I Mg7 C25B 80.9(4) . .
O4C Mg7 C25B 146.3(3) . .
O12B Mg7 C25B 55.8(3) . .
O7O Mg7 C25B 88.5(3) . .
O5C Mg7 C11C 26.8(2) . .
O11B Mg7 C11C 128.5(3) . .
O7I Mg7 C11C 102.8(4) . .
O4C Mg7 C11C 55.5(2) . .
O12B Mg7 C11C 145.9(3) . .
O7O Mg7 C11C 87.7(3) . .
C25B Mg7 C11C 157.3(3) . .
O5C Mg7 C10C 56.2(2) . .
O11B Mg7 C10C 156.9(3) . .
O7I Mg7 C10C 105.6(5) . .
O4C Mg7 C10C 26.1(2) . .
O12B Mg7 C10C 116.6(3) . .
O7O Mg7 C10C 84.7(3) . .
C25B Mg7 C10C 170.3(3) . .
C11C Mg7 C10C 29.4(2) . .
O5C Mg7 C26B 159.5(3) . .
O11B Mg7 C26B 57.6(3) . .
O7I Mg7 C26B 83.0(4) . .
O4C Mg7 C26B 117.7(3) . .
O12B Mg7 C26B 27.0(3) . .
O7O Mg7 C26B 86.8(3) . .
C25B Mg7 C26B 28.8(3) . .
C11C Mg7 C26B 171.6(3) . .
C10C Mg7 C26B 143.4(3) . .
O2A Mg3 O2C 102.1(3) . .
O2A Mg3 O3A 80.9(3) . .
O2C Mg3 O3A 176.6(4) . .
O2A Mg3 O1C 172.9(4) . .
O2C Mg3 O1C 84.6(3) . .
O3A Mg3 O1C 92.4(2) . .
O2A Mg3 O3O 88.1(6) . .
O2C Mg3 O3O 92.2(6) . .
O3A Mg3 O3O 86.3(5) . .
O1C Mg3 O3O 93.9(4) . .
O2A Mg3 O3I 94.0(7) . .
O2C Mg3 O3I 88.1(6) . .
O3A Mg3 O3I 93.3(5) . .
O1C Mg3 O3I 84.0(5) . .
O3O Mg3 O3I 177.8(6) . .
O2A Mg3 C4A 26.3(3) . .
O2C Mg3 C4A 127.6(3) . .
O3A Mg3 C4A 55.2(3) . .
O1C Mg3 C4A 147.4(3) . .
O3O Mg3 C4A 81.8(5) . .
O3I Mg3 C4A 99.7(6) . .
O2A Mg3 C4C 130.7(3) . .
O2C Mg3 C4C 28.6(3) . .
O3A Mg3 C4C 148.3(3) . .
O1C Mg3 C4C 56.2(3) . .
O3O Mg3 C4C 91.3(5) . .
O3I Mg3 C4C 87.9(6) . .
C4A Mg3 C4C 155.4(3) . .
O2A Mg3 C3C 157.8(3) . .
O2C Mg3 C3C 55.8(3) . .
O3A Mg3 C3C 121.2(3) . .
O1C Mg3 C3C 29.2(3) . .
O3O Mg3 C3C 90.4(4) . .
O3I Mg3 C3C 88.0(6) . .
C4A Mg3 C3C 171.5(4) . .
C4C Mg3 C3C 27.2(3) . .
O2A Mg3 C5A 55.5(3) . .
O2C Mg3 C5A 157.3(3) . .
O3A Mg3 C5A 25.5(2) . .
O1C Mg3 C5A 117.9(3) . .
O3O Mg3 C5A 84.1(5) . .
O3I Mg3 C5A 96.4(6) . .
C4A Mg3 C5A 29.7(3) . .
C4C Mg3 C5A 172.4(3) . .
C3C Mg3 C5A 146.3(2) . .
O2B Mg1 O2A 102.6(3) . .
O2B Mg1 O3B 82.7(3) . .
O2A Mg1 O3B 174.3(4) . .
O2B Mg1 O1A 175.0(4) . .
O2A Mg1 O1A 81.6(3) . .
O3B Mg1 O1A 93.0(3) . .
O2B Mg1 O1I 94.9(4) . .
O2A Mg1 O1I 84.0(6) . .
O3B Mg1 O1I 97.9(5) . .
O1A Mg1 O1I 88.0(4) . .
O2B Mg1 O1O 87.6(5) . .
O2A Mg1 O1O 93.1(8) . .
O3B Mg1 O1O 84.7(7) . .
O1A Mg1 O1O 89.6(5) . .
O1I Mg1 O1O 176.5(7) . .
O2B Mg1 C4A 128.2(3) . .
O2A Mg1 C4A 26.5(3) . .
O3B Mg1 C4A 147.8(3) . .
O1A Mg1 C4A 55.7(3) . .
O1I Mg1 C4A 89.0(5) . .
O1O Mg1 C4A 87.6(7) . .
O2B Mg1 C5B 55.9(2) . .
O2A Mg1 C5B 158.0(3) . .
O3B Mg1 C5B 26.9(2) . .
O1A Mg1 C5B 119.6(3) . .
O1I Mg1 C5B 101.0(4) . .
O1O Mg1 C5B 82.3(6) . .
C4A Mg1 C5B 169.0(4) . .
O2B Mg1 C4B 27.0(2) . .
O2A Mg1 C4B 129.2(3) . .
O3B Mg1 C4B 55.9(2) . .
O1A Mg1 C4B 148.4(3) . .
O1I Mg1 C4B 100.7(4) . .
O1O Mg1 C4B 82.7(5) . .
C4A Mg1 C4B 153.3(3) . .
C5B Mg1 C4B 29.0(2) . .
O2B Mg1 C3A 157.5(3) . .
O2A Mg1 C3A 55.4(3) . .
O3B Mg1 C3A 119.2(3) . .
O1A Mg1 C3A 26.3(3) . .
O1I Mg1 C3A 87.5(4) . .
O1O Mg1 C3A 89.2(5) . .
C4A Mg1 C3A 29.4(3) . .
C5B Mg1 C3A 145.4(3) . .
C4B Mg1 C3A 170.8(4) . .
O11A Mg4 O4B 165.4(4) . .
O11A Mg4 O5B 100.3(3) . .
O4B Mg4 O5B 82.9(3) . .
O11A Mg4 O12A 83.8(3) . .
O4B Mg4 O12A 90.6(3) . .
O5B Mg4 O12A 168.8(4) . .
O11A Mg4 O4I 87.4(5) . .
O4B Mg4 O4I 106.3(5) . .
O5B Mg4 O4I 99.3(4) . .
O12A Mg4 O4I 91.3(3) . .
O11A Mg4 C25A 27.7(3) . .
O4B Mg4 C25A 146.2(3) . .
O5B Mg4 C25A 128.0(3) . .
O12A Mg4 C25A 56.5(3) . .
O4I Mg4 C25A 83.9(4) . .
O11A Mg4 C11B 126.6(3) . .
O4B Mg4 C11B 56.2(3) . .
O5B Mg4 C11B 26.7(3) . .
O12A Mg4 C11B 146.3(3) . .
O4I Mg4 C11B 103.1(4) . .
C25A Mg4 C11B 154.0(3) . .
O11A Mg4 C26A 56.1(3) . .
O4B Mg4 C26A 118.6(3) . .
O5B Mg4 C26A 155.9(3) . .
O12A Mg4 C26A 28.1(3) . .
O4I Mg4 C26A 85.6(4) . .
C25A Mg4 C26A 28.5(3) . .
C11B Mg4 C26A 170.8(4) . .
O11A Mg4 C10B 153.4(3) . .
O4B Mg4 C10B 27.1(3) . .
O5B Mg4 C10B 55.8(3) . .
O12A Mg4 C10B 117.5(3) . .
O4I Mg4 C10B 106.6(4) . .
C25A Mg4 C10B 168.6(3) . .
C11B Mg4 C10B 29.2(3) . .
C26A Mg4 C10B 145.3(3) . .
O8C Mg9 O11B 97.8(3) . 2_656
O8C Mg9 O9C 83.7(3) . .
O11B Mg9 O9C 171.1(5) 2_656 .
O8C Mg9 O10B 170.9(5) . 2_656
O11B Mg9 O10B 83.9(3) 2_656 2_656
O9C Mg9 O10B 93.3(3) . 2_656
O8C Mg9 O9I 85.1(5) . .
O11B Mg9 O9I 95.3(6) 2_656 .
O9C Mg9 O9I 93.5(5) . .
O10B Mg9 O9I 103.8(5) 2_656 .
O8C Mg9 O9O 86.4(4) . .
O11B Mg9 O9O 88.5(4) 2_656 .
O9C Mg9 O9O 82.9(4) . .
O10B Mg9 O9O 84.6(4) 2_656 .
O9I Mg9 O9O 171.1(6) . .
O8C Mg9 C25B 125.5(3) . 2_656
O11B Mg9 C25B 27.8(3) 2_656 2_656
O9C Mg9 C25B 149.0(3) . 2_656
O10B Mg9 C25B 56.1(3) 2_656 2_656
O9I Mg9 C25B 98.8(5) . 2_656
O9O Mg9 C25B 88.3(3) . 2_656
O8C Mg9 C24B 154.0(3) . 2_656
O11B Mg9 C24B 57.2(3) 2_656 2_656
O9C Mg9 C24B 119.9(3) . 2_656
O10B Mg9 C24B 26.7(2) 2_656 2_656
O9I Mg9 C24B 102.9(5) . 2_656
O9O Mg9 C24B 85.9(3) . 2_656
C25B Mg9 C24B 29.4(3) 2_656 2_656
O8C Mg9 C18C 27.9(3) . .
O11B Mg9 C18C 125.6(3) 2_656 .
O9C Mg9 C18C 55.9(2) . .
O10B Mg9 C18C 148.7(3) 2_656 .
O9I Mg9 C18C 85.4(5) . .
O9O Mg9 C18C 85.8(3) . .
C25B Mg9 C18C 153.1(3) 2_656 .
C24B Mg9 C18C 171.2(3) 2_656 .
O8C Mg9 C19C 56.2(3) . .
O11B Mg9 C19C 153.2(3) 2_656 .
O9C Mg9 C19C 27.6(2) . .
O10B Mg9 C19C 120.8(3) 2_656 .
O9I Mg9 C19C 89.1(5) . .
O9O Mg9 C19C 83.9(3) . .
C25B Mg9 C19C 172.0(4) 2_656 .
C24B Mg9 C19C 147.0(3) 2_656 .
C18C Mg9 C19C 28.3(2) . .
O8C Mg8 O7C 84.4(3) . .
O8C Mg8 O5C 99.2(3) . 2_656
O7C Mg8 O5C 171.5(3) . 2_656
O8C Mg8 O6C 174.6(3) . 2_656
O7C Mg8 O6C 94.1(3) . 2_656
O5C Mg8 O6C 81.6(3) 2_656 2_656
O8C Mg8 O8O 94.0(3) . .
O7C Mg8 O8O 92.6(3) . .
O5C Mg8 O8O 94.9(3) 2_656 .
O6C Mg8 O8O 91.2(3) 2_656 .
O8C Mg8 O8I 83.0(4) . .
O7C Mg8 O8I 88.9(5) . .
O5C Mg8 O8I 83.9(5) 2_656 .
O6C Mg8 O8I 91.8(4) 2_656 .
O8O Mg8 O8I 176.5(5) . .
O8C Mg8 C18C 29.1(3) . .
O7C Mg8 C18C 55.3(3) . .
O5C Mg8 C18C 128.2(3) 2_656 .
O6C Mg8 C18C 149.3(3) 2_656 .
O8O Mg8 C18C 93.4(3) . .
O8I Mg8 C18C 84.9(4) . .
O8C Mg8 C11C 126.3(3) . 2_656
O7C Mg8 C11C 148.9(3) . 2_656
O5C Mg8 C11C 27.1(2) 2_656 2_656
O6C Mg8 C11C 54.8(2) 2_656 2_656
O8O Mg8 C11C 90.8(3) . 2_656
O8I Mg8 C11C 89.5(5) . 2_656
C18C Mg8 C11C 155.2(3) . 2_656
O8C Mg8 C17C 56.8(2) . .
O7C Mg8 C17C 27.8(2) . .
O5C Mg8 C17C 155.8(3) 2_656 .
O6C Mg8 C17C 121.9(3) 2_656 .
O8O Mg8 C17C 91.1(3) . .
O8I Mg8 C17C 88.8(5) . .
C18C Mg8 C17C 27.8(2) . .
C11C Mg8 C17C 176.3(3) 2_656 .
O8C Mg8 C12C 154.5(3) . 2_656
O7C Mg8 C12C 120.8(3) . 2_656
O5C Mg8 C12C 55.3(2) 2_656 2_656
O6C Mg8 C12C 26.6(2) 2_656 2_656
O8O Mg8 C12C 89.3(3) . 2_656
O8I Mg8 C12C 92.6(4) . 2_656
C18C Mg8 C12C 175.4(3) . 2_656
C11C Mg8 C12C 28.3(2) 2_656 2_656
C17C Mg8 C12C 148.5(2) . 2_656
C24A O10A Mg6 110.7(5) . 2_656
C19C O9C Mg9 110.9(5) . .
C12B O6B Mg5 108.0(5) . .
C10A O4A Mg10 110.4(6) . .
C25A O11A Mg6 111.1(5) . 2_656
C25A O11A Mg4 109.3(6) . .
Mg6 O11A Mg4 137.1(4) 2_656 .
C18A O8A Mg5 109.9(5) . 2_656
C18A O8A Mg6 111.7(5) . .
Mg5 O8A Mg6 138.3(4) 2_656 .
C17B O7B Mg12 111.1(5) . 2_656
C19A O9A Mg6 110.2(5) . .
C12A O6A Mg12 109.8(5) . .
C10C O4C Mg7 112.2(5) . .
C26A O12A Mg4 107.3(5) . .
C17C O7C Mg8 109.5(5) . .
C1D O8O Mg8 123.4(6) . .
C5B O3B Mg1 109.9(5) . .
C10B O4B Mg4 111.5(5) . .
C24B O10B Mg9 111.1(5) . 2_656
C5C O3C Mg2 110.0(5) . .
C11B O5B Mg5 110.1(6) . .
C11B O5B Mg4 110.8(6) . .
Mg5 O5B Mg4 137.6(4) . .
C3C O1C Mg3 106.8(5) . .
C16A C14A C13A 107.6(6) . .
C16A C14A C32A 111.3(7) . .
C13A C14A C32A 113.3(7) . .
C16A C14A H14A 108.1 . .
C13A C14A H14A 108.1 . .
C32A C14A H14A 108.1 . .
C26B O12B Mg7 108.3(6) . .
O9A C19A C20A 124.1(7) . .
O9A C19A C18A 115.1(8) . .
C20A C19A C18A 120.5(8) . .
O9A C19A Mg6 43.0(4) . .
C20A C19A Mg6 165.0(6) . .
C18A C19A Mg6 72.2(5) . .
C1B C2B C3B 117.6(7) . .
C1B C2B C28B 124.6(7) . .
C3B C2B C28B 117.7(7) . .
C2A C1A C6A 119.4(8) . .
C2A C1A H1A 120.3 . .
C6A C1A H1A 120.3 . .
C17B C16B C15B 119.2(7) . .
C17B C16B C14B 118.9(7) . .
C15B C16B C14B 121.8(7) . .
C5A O3A Mg3 113.2(5) . .
C19A C20A C15A 119.6(7) . .
C19A C20A C21A 118.2(7) . .
C15A C20A C21A 122.2(8) . .
C3B O1B Mg2 110.3(5) . .
C20A C21A C23A 108.9(6) . .
C20A C21A C35A 114.6(7) . .
C23A C21A C35A 113.3(7) . .
C20A C21A H21A 106.5 . .
C23A C21A H21A 106.5 . .
C35A C21A H21A 106.5 . .
C8A C13A C12A 119.5(8) . .
C8A C13A C14A 121.9(7) . .
C12A C13A C14A 118.5(7) . .
O4B C10B C11B 115.5(6) . .
O4B C10B C9B 124.5(8) . .
C11B C10B C9B 120.0(8) . .
O4B C10B Mg4 41.4(3) . .
C11B C10B Mg4 74.1(4) . .
C9B C10B Mg4 165.8(7) . .
C8B C9B C10B 117.4(9) . .
C8B C9B C7B 123.6(7) . .
C10B C9B C7B 118.9(8) . .
C23A C24A O10A 124.5(8) . .
C23A C24A C25A 120.2(8) . .
O10A C24A C25A 115.3(7) . .
C23A C24A Mg6 167.0(6) . 2_656
O10A C24A Mg6 42.5(4) . 2_656
C25A C24A Mg6 72.9(5) . 2_656
C5A C6A C1A 119.3(8) . .
C5A C6A C7A 117.9(8) . .
C1A C6A C7A 121.9(8) . .
C18C C19C O9C 117.3(7) . .
C18C C19C C20C 118.9(8) . .
O9C C19C C20C 123.8(7) . .
C18C C19C Mg9 75.7(5) . .
O9C C19C Mg9 41.5(4) . .
C20C C19C Mg9 165.4(6) . .
C17A O7A Mg5 109.7(5) . 2_656
O5B C11B C12B 121.0(8) . .
O5B C11B C10B 119.1(7) . .
C12B C11B C10B 119.9(7) . .
O5B C11B Mg5 42.6(4) . .
C12B C11B Mg5 78.8(5) . .
C10B C11B Mg5 161.1(5) . .
O5B C11B Mg4 42.5(4) . .
C12B C11B Mg4 163.3(6) . .
C10B C11B Mg4 76.8(5) . .
Mg5 C11B Mg4 84.5(2) . .
C22C C27C C26C 115.2(8) . .
C22C C27C C28C 123.2(7) . .
C26C C27C C28C 121.5(8) . .
C12C O6C Mg8 110.8(4) . 2_656
C24A C23A C22A 118.7(7) . .
C24A C23A C21A 121.2(7) . .
C22A C23A C21A 120.1(7) . .
C3A O1A Mg1 111.3(5) . .
C25B O11B Mg7 108.3(6) . .
C25B O11B Mg9 110.4(6) . 2_656
Mg7 O11B Mg9 139.5(4) . 2_656
C4B O2B Mg2 109.7(6) . .
C4B O2B Mg1 111.8(6) . .
Mg2 O2B Mg1 138.0(3) . .
O8A C18A C17A 122.4(7) . .
O8A C18A C19A 120.3(7) . .
C17A C18A C19A 117.2(8) . .
O8A C18A Mg5 43.4(3) . 2_656
C17A C18A Mg5 79.1(5) . 2_656
C19A C18A Mg5 162.1(6) . 2_656
O8A C18A Mg6 42.5(4) . .
C17A C18A Mg6 164.6(6) . .
C19A C18A Mg6 78.1(5) . .
Mg5 C18A Mg6 85.9(3) 2_656 .
C11B C12B O6B 116.7(7) . .
C11B C12B C13B 120.4(8) . .
O6B C12B C13B 122.8(8) . .
C11B C12B Mg5 72.5(5) . .
O6B C12B Mg5 44.2(3) . .
C13B C12B Mg5 166.4(7) . .
C25C O11C Mg11 110.1(6) . .
C25C O11C Mg10 112.2(6) . .
Mg11 O11C Mg10 136.4(4) . .
C11C O5C Mg7 112.7(5) . .
C11C O5C Mg8 109.4(5) . 2_656
Mg7 O5C Mg8 137.5(3) . 2_656
C24C O10C Mg11 108.7(6) . .
C3A C2A C1A 121.7(8) . .
C3A C2A C28A 118.5(8) . .
C1A C2A C28A 119.2(7) . .
C19B O9B Mg11 109.3(5) . 2_656
C16A C15A C20A 121.2(8) . .
C16A C15A H15A 119.4 . .
C20A C15A H15A 119.4 . .
O4C C10C C9C 126.3(7) . .
O4C C10C C11C 114.1(7) . .
C9C C10C C11C 119.4(7) . .
O4C C10C Mg7 41.7(3) . .
C9C C10C Mg7 168.0(6) . .
C11C C10C Mg7 72.6(4) . .
C18C O8C Mg9 111.1(5) . .
C18C O8C Mg8 107.5(5) . .
Mg9 O8C Mg8 140.9(4) . .
O7B C17B C16B 124.3(8) . .
O7B C17B C18B 116.0(8) . .
C16B C17B C18B 119.7(8) . .
O7B C17B Mg12 42.6(4) . 2_656
C16B C17B Mg12 166.8(6) . 2_656
C18B C17B Mg12 73.5(5) . 2_656
C4A O2A Mg3 111.3(7) . .
C4A O2A Mg1 109.6(7) . .
Mg3 O2A Mg1 135.3(5) . .
C7C C29C C30C 111.2(8) . .
C7C C29C H29A 109.4 . .
C30C C29C H29A 109.4 . .
C7C C29C H29B 109.4 . .
C30C C29C H29B 109.4 . .
H29A C29C H29B 108.0 . .
C9B C8B C13B 123.6(8) . .
C9B C8B H8B 118.2 . .
C13B C8B H8B 118.2 . .
C26C O12C Mg10 109.8(5) . .
C27A C22A C23A 119.9(7) . .
C27A C22A H22A 120.0 . .
C23A C22A H22A 120.0 . .
O4A C10A C11A 115.4(7) . .
O4A C10A C9A 125.0(9) . .
C11A C10A C9A 119.5(8) . .
O4A C10A Mg10 43.3(4) . .
C11A C10A Mg10 72.2(5) . .
C9A C10A Mg10 167.1(7) . .
C27C C28C C2C 110.4(7) . .
C27C C28C C38C 113.7(7) . .
C2C C28C C38C 111.7(8) . .
C27C C28C H28C 106.9 . .
C2C C28C H28C 106.9 . .
C38C C28C H28C 106.9 . .
C27A C28A C38A 115.5(7) . .
C27A C28A C2A 111.1(7) . .
C38A C28A C2A 113.3(7) . .
C27A C28A H28A 105.3 . .
C38A C28A H28A 105.3 . .
C2A C28A H28A 105.3 . .
C18B O8B Mg12 111.5(6) . 2_656
C18B O8B Mg11 108.4(7) . 2_656
Mg12 O8B Mg11 140.1(3) 2_656 2_656
C15C C20C C19C 117.5(7) . .
C15C C20C C21C 121.6(7) . .
C19C C20C C21C 120.7(8) . .
C12B C13B C8B 118.7(8) . .
C12B C13B C14B 118.2(8) . .
C8B C13B C14B 123.1(7) . .
C11A O5A Mg10 109.6(6) . .
C11A O5A Mg12 110.1(6) . .
Mg10 O5A Mg12 140.2(4) . .
O6A C12A C13A 123.0(7) . .
O6A C12A C11A 118.4(6) . .
C13A C12A C11A 118.5(8) . .
O6A C12A Mg12 43.6(3) . .
C13A C12A Mg12 166.5(6) . .
C11A C12A Mg12 75.0(4) . .
C8C C9C C10C 117.2(7) . .
C8C C9C C7C 126.0(7) . .
C10C C9C C7C 116.7(7) . .
O5C C11C C12C 121.7(7) . .
O5C C11C C10C 118.5(7) . .
C12C C11C C10C 119.8(7) . .
O5C C11C Mg7 40.5(3) . .
C12C C11C Mg7 162.2(6) . .
C10C C11C Mg7 78.0(5) . .
O5C C11C Mg8 43.5(3) . 2_656
C12C C11C Mg8 78.4(5) . 2_656
C10C C11C Mg8 161.2(6) . 2_656
Mg7 C11C Mg8 83.9(2) . 2_656
C13A C8A C9A 122.9(8) . .
C13A C8A H8A 118.6 . .
C9A C8A H8A 118.6 . .
C17A C16A C15A 118.6(8) . .
C17A C16A C14A 119.7(7) . .
C15A C16A C14A 121.7(7) . .
C30B C29B C7B 112.9(10) . .
C30B C29B H29C 109.0 . .
C7B C29B H29C 109.0 . .
C30B C29B H29D 109.0 . .
C7B C29B H29D 109.0 . .
H29C C29B H29D 107.8 . .
C33B C32B C14B 115.1(10) . .
C33B C32B H32A 108.5 . .
C14B C32B H32A 108.5 . .
C33B C32B H32B 108.5 . .
C14B C32B H32B 108.5 . .
H32A C32B H32B 107.5 . .
C39C C38C C28C 117.2(9) . .
C39C C38C H38A 108.0 . .
C28C C38C H38A 108.0 . .
C39C C38C H38B 108.0 . .
C28C C38C H38B 108.0 . .
H38A C38C H38B 107.2 . .
C25A C26A O12A 119.1(8) . .
C25A C26A C27A 120.2(8) . .
O12A C26A C27A 120.6(8) . .
C25A C26A Mg4 74.8(5) . .
O12A C26A Mg4 44.6(4) . .
C27A C26A Mg4 165.0(6) . .
O3A C5A C6A 126.2(8) . .
O3A C5A C4A 112.5(8) . .
C6A C5A C4A 121.0(8) . .
O3A C5A Mg3 41.3(4) . .
C6A C5A Mg3 167.3(6) . .
C4A C5A Mg3 71.2(5) . .
C9B C7B C29B 113.2(8) . .
C9B C7B C6B 110.9(7) . .
C29B C7B C6B 113.0(6) . .
C9B C7B H7B 106.4 . .
C29B C7B H7B 106.4 . .
C6B C7B H7B 106.4 . .
C36C C35C C21C 116.7(8) . .
C36C C35C H35A 108.1 . .
C21C C35C H35A 108.1 . .
C36C C35C H35B 108.1 . .
C21C C35C H35B 108.1 . .
H35A C35C H35B 107.3 . .
C2A C3A O1A 125.1(8) . .
C2A C3A C4A 120.9(8) . .
O1A C3A C4A 113.7(8) . .
C2A C3A Mg1 167.2(7) . .
O1A C3A Mg1 42.4(4) . .
C4A C3A Mg1 71.3(5) . .
C13C C8C C9C 124.5(7) . .
C13C C8C H8C 117.7 . .
C9C C8C H8C 117.7 . .
O3B C5B C6B 122.5(7) . .
O3B C5B C4B 119.5(7) . .
C6B C5B C4B 118.0(7) . .
O3B C5B Mg1 43.2(4) . .
C6B C5B Mg1 165.7(6) . .
C4B C5B Mg1 76.4(5) . .
C20B C15B C16B 123.8(6) . .
C20B C15B H15B 118.1 . .
C16B C15B H15B 118.1 . .
C24C C25C O11C 122.3(9) . .
C24C C25C C26C 121.1(9) . .
O11C C25C C26C 116.3(8) . .
C24C C25C Mg11 80.5(6) . .
O11C C25C Mg11 41.8(4) . .
C26C C25C Mg11 156.9(7) . .
C24C C25C Mg10 162.1(8) . .
O11C C25C Mg10 40.9(4) . .
C26C C25C Mg10 75.4(5) . .
Mg11 C25C Mg10 82.2(3) . .
O8B C18B C19B 122.5(9) . .
O8B C18B C17B 118.6(8) . .
C19B C18B C17B 118.9(6) . .
O8B C18B Mg11 44.0(5) . 2_656
C19B C18B Mg11 78.5(5) . 2_656
C17B C18B Mg11 162.3(6) . 2_656
O8B C18B Mg12 41.6(5) . 2_656
C19B C18B Mg12 163.9(6) . 2_656
C17B C18B Mg12 77.1(5) . 2_656
Mg11 C18B Mg12 85.7(2) 2_656 2_656
O2A C4A C3A 121.6(9) . .
O2A C4A C5A 120.1(9) . .
C3A C4A C5A 116.6(8) . .
O2A C4A Mg3 42.5(5) . .
C3A C4A Mg3 164.0(7) . .
C5A C4A Mg3 79.1(5) . .
O2A C4A Mg1 43.8(5) . .
C3A C4A Mg1 79.3(6) . .
C5A C4A Mg1 163.9(7) . .
Mg3 C4A Mg1 84.9(3) . .
C6C C7C C9C 109.0(7) . .
C6C C7C C29C 111.6(7) . .
C9C C7C C29C 109.7(7) . .
C6C C7C H7C 108.8 . .
C9C C7C H7C 108.8 . .
C29C C7C H7C 108.8 . .
C5O C15C C20C 123.4(7) . .
C5O C15C H15C 118.3 . .
C20C C15C H15C 118.3 . .
C22B C23B C24B 118.4(8) . .
C22B C23B C21B 120.8(8) . .
C24B C23B C21B 120.8(8) . .
C3B C4B O2B 122.2(8) . .
C3B C4B C5B 122.2(6) . .
O2B C4B C5B 115.6(8) . .
C3B C4B Mg2 79.9(5) . .
O2B C4B Mg2 42.3(4) . .
C5B C4B Mg2 157.9(6) . .
C3B C4B Mg1 163.1(6) . .
O2B C4B Mg1 41.2(4) . .
C5B C4B Mg1 74.6(5) . .
Mg2 C4B Mg1 83.4(2) . .
C35B C21B C20B 112.9(7) . .
C35B C21B C23B 114.4(8) . .
C20B C21B C23B 109.8(7) . .
C35B C21B H21B 106.4 . .
C20B C21B H21B 106.4 . .
C23B C21B H21B 106.4 . .
C6B C1B C2B 122.8(6) . .
C6B C1B H1B 118.6 . .
C2B C1B H1B 118.6 . .
C26A C27A C22A 119.3(8) . .
C26A C27A C28A 121.7(7) . .
C22A C27A C28A 118.9(8) . .
C1Q O2I Mg2 140.2(12) . .
C1C C6C C5C 114.6(7) . .
C1C C6C C7C 127.7(7) . .
C5C C6C C7C 117.8(7) . .
C27C C22C C23C 124.6(8) . .
C27C C22C H22C 117.7 . .
C23C C22C H22C 117.7 . .
C4B C3B O1B 115.6(7) . .
C4B C3B C2B 120.2(7) . .
O1B C3B C2B 124.2(8) . .
C13B C14B C16B 110.9(6) . .
C13B C14B C32B 113.4(7) . .
C16B C14B C32B 112.0(7) . .
C13B C14B H14B 106.7 . .
C16B C14B H14B 106.7 . .
C32B C14B H14B 106.7 . .
C2B C28B C27B 110.4(7) . .
C2B C28B C38B 112.7(8) . .
C27B C28B C38B 114.0(8) . .
C2B C28B H28B 106.4 . .
C27B C28B H28B 106.4 . .
C38B C28B H28B 106.4 . .
C36A C35A C21A 114.7(10) . .
C36A C35A H35C 108.6 . .
C21A C35A H35C 108.6 . .
C36A C35A H35D 108.6 . .
C21A C35A H35D 108.6 . .
H35C C35A H35D 107.6 . .
C6A C7A C29A 113.7(8) . .
C6A C7A C9A 109.5(6) . .
C29A C7A C9A 113.6(8) . .
C6A C7A H7A 106.5 . .
C29A C7A H7A 106.5 . .
C9A C7A H7A 106.5 . .
C8C C13C C12C 118.4(7) . .
C8C C13C C14C 122.3(7) . .
C12C C13C C14C 119.3(7) . .
C18B C19B C20B 122.6(8) . .
C18B C19B O9B 115.2(7) . .
C20B C19B O9B 122.2(7) . .
C18B C19B Mg11 73.0(5) . 2_656
C20B C19B Mg11 164.0(6) . 2_656
O9B C19B Mg11 42.5(4) . 2_656
C25C C24C C23C 121.0(9) . .
C25C C24C O10C 115.6(9) . .
C23C C24C O10C 123.5(8) . .
C23B C22B C27B 123.1(8) . .
C23B C22B H22B 118.4 . .
C27B C22B H22B 118.4 . .
O8O C1D N1D 127.4(10) . .
C33C C32C C14C 112.6(8) . .
C33C C32C H32C 109.1 . .
C14C C32C H32C 109.1 . .
C33C C32C H32D 109.1 . .
C14C C32C H32D 109.1 . .
H32C C32C H32D 107.8 . .
C15C C5O C17C 116.1(7) . .
C15C C5O C14C 122.1(7) . .
C17C C5O C14C 121.7(7) . .
C1W O4I Mg4 134.3(10) . .
O10B C24B C23B 124.1(8) . .
O10B C24B C25B 116.8(7) . .
C23B C24B C25B 119.0(8) . .
O10B C24B Mg9 42.2(4) . 2_656
C23B C24B Mg9 166.1(6) . 2_656
C25B C24B Mg9 74.7(5) . 2_656
O11A C25A C26A 119.3(8) . .
O11A C25A C24A 119.4(8) . .
C26A C25A C24A 121.2(8) . .
O11A C25A Mg4 43.0(4) . .
C26A C25A Mg4 76.7(5) . .
C24A C25A Mg4 160.1(6) . .
O11A C25A Mg6 41.5(4) . 2_656
C26A C25A Mg6 160.2(7) . 2_656
C24A C25A Mg6 77.9(5) . 2_656
Mg4 C25A Mg6 83.6(3) . 2_656
C4C O2C Mg2 110.8(5) . .
C4C O2C Mg3 109.0(5) . .
Mg2 O2C Mg3 139.9(4) . .
C32C C33C C34C 112.4(11) . .
C32C C33C H33A 109.1 . .
C34C C33C H33A 109.1 . .
C32C C33C H33B 109.1 . .
C34C C33C H33B 109.1 . .
H33A C33C H33B 107.9 . .
C4C C3C C2C 120.1(8) . .
C4C C3C O1C 119.2(7) . .
C2C C3C O1C 120.0(8) . .
C4C C3C Mg3 75.8(5) . .
C2C C3C Mg3 163.9(7) . .
O1C C3C Mg3 44.0(4) . .
O7A C17A C16A 122.3(7) . .
O7A C17A C18A 115.1(8) . .
C16A C17A C18A 122.6(7) . .
O7A C17A Mg5 43.8(4) . 2_656
C16A C17A Mg5 165.7(6) . 2_656
C18A C17A Mg5 71.3(5) . 2_656
C31C C30C C29C 114(2) . .
C31C C30C H30A 108.7 . .
C29C C30C H30A 108.7 . .
C31C C30C H30B 108.7 . .
C29C C30C H30B 108.7 . .
H30A C30C H30B 107.6 . .
O12C C26C C27C 121.3(8) . .
O12C C26C C25C 118.5(7) . .
C27C C26C C25C 120.2(8) . .
O12C C26C Mg10 42.6(4) . .
C27C C26C Mg10 163.8(7) . .
C25C C26C Mg10 75.9(5) . .
C34B C33B C32B 113.8(14) . .
C34B C33B H33C 108.8 . .
C32B C33B H33C 108.8 . .
C34B C33B H33D 108.8 . .
C32B C33B H33D 108.8 . .
H33C C33B H33D 107.7 . .
C39B C38B C28B 114(2) . .
C39B C38B H38C 108.7 . .
C28B C38B H38C 108.7 . .
C39B C38B H38D 108.7 . .
C28B C38B H38D 108.7 . .
H38C C38B H38D 107.6 . .
C10A C9A C8A 118.0(8) . .
C10A C9A C7A 119.0(8) . .
C8A C9A C7A 123.0(8) . .
C17C C18C C19C 122.7(7) . .
C17C C18C O8C 120.5(7) . .
C19C C18C O8C 116.8(8) . .
C17C C18C Mg8 77.0(5) . .
C19C C18C Mg8 160.2(6) . .
O8C C18C Mg8 43.5(4) . .
C17C C18C Mg9 161.2(6) . .
C19C C18C Mg9 75.9(5) . .
O8C C18C Mg9 41.0(4) . .
Mg8 C18C Mg9 84.3(2) . .
O6C C12C C11C 115.4(7) . .
O6C C12C C13C 124.0(7) . .
C11C C12C C13C 120.5(7) . .
O6C C12C Mg8 42.5(3) . 2_656
C11C C12C Mg8 73.3(5) . 2_656
C13C C12C Mg8 164.7(5) . 2_656
C5O C14C C13C 112.1(6) . .
C5O C14C C32C 112.1(7) . .
C13C C14C C32C 114.5(7) . .
C5O C14C H14C 105.8 . .
C13C C14C H14C 105.8 . .
C32C C14C H14C 105.8 . .
C26B C27B C22B 117.8(8) . .
C26B C27B C28B 120.6(8) . .
C22B C27B C28B 121.6(8) . .
C1C C2C C3C 114.9(8) . .
C1C C2C C28C 124.8(7) . .
C3C C2C C28C 120.3(8) . .
C24C C23C C22C 117.6(8) . .
C24C C23C C21C 119.3(8) . .
C22C C23C C21C 123.1(8) . .
C33A C32A C14A 110.1(9) . .
C33A C32A H32E 109.7 . .
C14A C32A H32E 109.7 . .
C33A C32A H32F 109.7 . .
C14A C32A H32F 109.7 . .
H32E C32A H32F 108.2 . .
C1Q O7I Mg7 145.6(10) . .
C1D N1D C2D 123.5(10) . .
C1D N1D C3D 117.1(11) . .
C2D N1D C3D 119.2(9) . .
O3C C5C C4C 118.1(7) . .
O3C C5C C6C 123.1(7) . .
C4C C5C C6C 118.2(8) . .
O3C C5C Mg2 42.7(3) . .
C4C C5C Mg2 75.5(5) . .
C6C C5C Mg2 165.4(6) . .
C18C C17C O7C 117.5(7) . .
C18C C17C C5O 121.2(7) . .
O7C C17C C5O 120.9(7) . .
C18C C17C Mg8 75.2(5) . .
O7C C17C Mg8 42.8(3) . .
C5O C17C Mg8 163.5(6) . .
C21B C35B C36B 113.1(9) . .
C21B C35B H35E 109.0 . .
C36B C35B H35E 109.0 . .
C21B C35B H35F 109.0 . .
C36B C35B H35F 109.0 . .
H35E C35B H35F 107.8 . .
C27B C26B O12B 122.3(8) . .
C27B C26B C25B 121.6(8) . .
O12B C26B C25B 116.1(8) . .
C27B C26B Mg7 166.5(7) . .
O12B C26B Mg7 44.7(4) . .
C25B C26B Mg7 71.5(5) . .
C1W O1I Mg1 139.7(9) . .
C26B C25B O11B 122.4(8) . .
C26B C25B C24B 120.1(8) . .
O11B C25B C24B 117.6(8) . .
C26B C25B Mg7 79.7(6) . .
O11B C25B Mg7 42.8(4) . .
C24B C25B Mg7 159.7(6) . .
C26B C25B Mg9 163.3(7) . 2_656
O11B C25B Mg9 41.8(4) . 2_656
C24B C25B Mg9 75.9(5) . 2_656
Mg7 C25B Mg9 84.0(2) . 2_656
C32A C33A C34A 110.7(13) . .
C32A C33A H33E 109.5 . .
C34A C33A H33E 109.5 . .
C32A C33A H33F 109.5 . .
C34A C33A H33F 109.5 . .
H33E C33A H33F 108.1 . .
O14B C34B C33B 106.6(16) . .
O14B C34B H34A 110.4 . .
C33B C34B H34A 110.4 . .
O14B C34B H34B 110.4 . .
C33B C34B H34B 110.4 . .
H34A C34B H34B 108.6 . .
C29A C30A C31A 101(2) . .
C29A C30A H30C 111.6 . .
C31A C30A H30C 111.6 . .
C29A C30A H30D 111.6 . .
C31A C30A H30D 111.6 . .
H30C C30A H30D 109.4 . .
C1B C6B C5B 119.2(7) . .
C1B C6B C7B 120.7(8) . .
C5B C6B C7B 120.0(7) . .
O5A C11A C10A 121.1(8) . .
O5A C11A C12A 117.4(8) . .
C10A C11A C12A 121.5(7) . .
O5A C11A Mg10 42.2(4) . .
C10A C11A Mg10 79.1(5) . .
C12A C11A Mg10 159.4(6) . .
O5A C11A Mg12 42.2(4) . .
C10A C11A Mg12 162.5(6) . .
C12A C11A Mg12 75.3(5) . .
Mg10 C11A Mg12 84.4(2) . .
O4I C1W O1I 119.4(14) . .
O4I C1W C2W 122.0(14) . .
O1I C1W C2W 118.3(11) . .
C15B C20B C19B 115.8(7) . .
C15B C20B C21B 123.2(8) . .
C19B C20B C21B 120.9(7) . .
C1P O3I Mg3 141(2) . .
C23C C21C C35C 113.9(8) . .
C23C C21C C20C 111.4(6) . .
C35C C21C C20C 113.0(7) . .
C23C C21C H21C 106.0 . .
C35C C21C H21C 106.0 . .
C20C C21C H21C 106.0 . .
C31B C30B C29B 112.2(12) . .
C31B C30B H30E 109.2 . .
C29B C30B H30E 109.2 . .
C31B C30B H30F 109.2 . .
C29B C30B H30F 109.2 . .
H30E C30B H30F 107.9 . .
C39A C38A C28A 113.2(9) . .
C39A C38A H38E 108.9 . .
C28A C38A H38E 108.9 . .
C39A C38A H38F 108.9 . .
C28A C38A H38F 108.9 . .
H38E C38A H38F 107.7 . .
C5W C4W C3W 110.1(14) . .
C5W C4W H4W1 109.6 . .
C3W C4W H4W1 109.6 . .
C5W C4W H4W2 109.6 . .
C3W C4W H4W2 109.6 . .
H4W1 C4W H4W2 108.2 . .
C2C C1C C6C 127.0(7) . .
C2C C1C H1C 116.5 . .
C6C C1C H1C 116.5 . .
N1W C2W C3W 100.7(14) . .
N1W C2W C1W 105.4(12) . .
C3W C2W C1W 130.3(19) . .
N1W C2W H2W 106.1 . .
C3W C2W H2W 106.1 . .
C1W C2W H2W 106.1 . .
C37C C36C C35C 118.4(12) . .
C37C C36C H36A 107.7 . .
C35C C36C H36A 107.7 . .
C37C C36C H36B 107.7 . .
C35C C36C H36B 107.7 . .
H36A C36C H36B 107.1 . .
C5P N1P C2P 98(3) . .
C5P N1P H1P1 112.2 . .
C2P N1P H1P1 112.2 . .
C5P N1P H1P2 112.2 . .
C2P N1P H1P2 112.2 . .
H1P1 N1P H1P2 109.8 . .
C3C C4C C5C 123.6(8) . .
C3C C4C O2C 119.4(7) . .
C5C C4C O2C 116.1(8) . .
C3C C4C Mg2 159.8(6) . .
C5C C4C Mg2 75.7(5) . .
O2C C4C Mg2 40.6(4) . .
C3C C4C Mg3 77.0(5) . .
C5C C4C Mg3 156.7(7) . .
O2C C4C Mg3 42.4(4) . .
Mg2 C4C Mg3 83.0(2) . .
C7A C29A C30A 107.7(10) . .
C7A C29A H29E 110.2 . .
C30A C29A H29E 110.2 . .
C7A C29A H29F 110.2 . .
C30A C29A H29F 110.2 . .
H29E C29A H29F 108.5 . .
C5Q C4Q C3Q 104(2) . .
C5Q C4Q H4Q1 111.0 . .
C3Q C4Q H4Q1 111.0 . .
C5Q C4Q H4Q2 111.0 . .
C3Q C4Q H4Q2 111.0 . .
H4Q1 C4Q H4Q2 109.0 . .
C3P C2P C1P 168(3) . .
C3P C2P N1P 98(2) . .
C1P C2P N1P 94(3) . .
C3P C2P H2P 91.1 . .
C1P C2P H2P 91.1 . .
N1P C2P H2P 91.1 . .
C35B C36B C37B 110.0(17) . .
C35B C36B H36C 109.7 . .
C37B C36B H36C 109.7 . .
C35B C36B H36D 109.7 . .
C37B C36B H36D 109.7 . .
H36C C36B H36D 108.2 . .
C5P C4P C3P 105(2) . .
C5P C4P H4P1 110.7 . .
C3P C4P H4P1 110.7 . .
C5P C4P H4P2 110.7 . .
C3P C4P H4P2 110.7 . .
H4P1 C4P H4P2 108.8 . .
C35A C36A C37A 109.9(19) . .
C35A C36A H36E 109.7 . .
C37A C36A H36E 109.7 . .
C35A C36A H36F 109.7 . .
C37A C36A H36F 109.7 . .
H36E C36A H36F 108.2 . .
C2Q N1Q C5Q 107.6(19) . .
C2Q N1Q H1Q1 110.2 . .
C5Q N1Q H1Q1 110.2 . .
C2Q N1Q H1Q2 110.2 . .
C5Q N1Q H1Q2 110.2 . .
H1Q1 N1Q H1Q2 108.5 . .
C38A C39A C40A 113.5(13) . .
C38A C39A H39A 108.9 . .
C40A C39A H39A 108.9 . .
C38A C39A H39B 108.9 . .
C40A C39A H39B 108.9 . .
H39A C39A H39B 107.7 . .
O14C C34C C33C 140(2) . .
O14C C34C H34C 102.1 . .
C33C C34C H34C 102.1 . .
O14C C34C H34D 102.1 . .
C33C C34C H34D 102.1 . .
H34C C34C H34D 104.8 . .
O14A C34A C33A 109(3) . .
O14A C34A H34E 109.8 . .
C33A C34A H34E 109.8 . .
O14A C34A H34F 109.8 . .
C33A C34A H34F 109.8 . .
H34E C34A H34F 108.2 . .
C4W C3W C2W 106.8(13) . .
C4W C3W H3W1 110.4 . .
C2W C3W H3W1 110.4 . .
C4W C3W H3W2 110.4 . .
C2W C3W H3W2 110.4 . .
H3W1 C3W H3W2 108.6 . .
C4W C5W N1W 105.7(13) . .
C4W C5W H5W1 110.6 . .
N1W C5W H5W1 110.6 . .
C4W C5W H5W2 110.6 . .
N1W C5W H5W2 110.6 . .
H5W1 C5W H5W2 108.7 . .
C1P O10I Mg10 146(3) . .
N1D C3D H3D1 109.5 . .
N1D C3D H3D2 109.5 . .
H3D1 C3D H3D2 109.5 . .
N1D C3D H3D3 109.5 . .
H3D1 C3D H3D3 109.5 . .
H3D2 C3D H3D3 109.5 . .
C2W N1W C5W 108.5(11) . .
C2W N1W H1W1 110.0 . .
C5W N1W H1W1 110.0 . .
C2W N1W H1W2 110.0 . .
C5W N1W H1W2 110.0 . .
H1W1 N1W H1W2 108.4 . .
C4Q C5Q N1Q 110.9(14) . .
C4Q C5Q H5Q1 109.5 . .
N1Q C5Q H5Q1 109.5 . .
C4Q C5Q H5Q2 109.5 . .
N1Q C5Q H5Q2 109.5 . .
H5Q1 C5Q H5Q2 108.1 . .
O16B C40B C39B 108(3) . .
O16B C40B H40A 110.2 . .
C39B C40B H40A 110.2 . .
O16B C40B H40B 110.2 . .
C39B C40B H40B 110.2 . .
H40A C40B H40B 108.5 . .
C38C C39C C40C 116(2) . .
C38C C39C H39C 108.2 . .
C40C C39C H39C 108.2 . .
C38C C39C H39D 108.2 . .
C40C C39C H39D 108.2 . .
H39C C39C H39D 107.3 . .
N1D C2D H2D1 109.5 . .
N1D C2D H2D2 109.5 . .
H2D1 C2D H2D2 109.5 . .
N1D C2D H2D3 109.5 . .
H2D1 C2D H2D3 109.5 . .
H2D2 C2D H2D3 109.5 . .
O2I C1Q O7I 120.2(14) . .
O2I C1Q C2Q 122(2) . .
O7I C1Q C2Q 118(2) . .
O11C Mg11 O8B 101.0(3) . 2_656
O11C Mg11 O9B 173.3(5) . 2_656
O8B Mg11 O9B 84.1(3) 2_656 2_656
O11C Mg11 O10C 83.3(3) . .
O8B Mg11 O10C 175.7(4) 2_656 .
O9B Mg11 O10C 91.6(3) 2_656 .
O11C Mg11 O11I 93.1(6) . .
O8B Mg11 O11I 88.7(5) 2_656 .
O9B Mg11 O11I 91.3(5) 2_656 .
O10C Mg11 O11I 90.6(5) . .
O11C Mg11 O11O 83.8(8) . .
O8B Mg11 O11O 97.4(6) 2_656 .
O9B Mg11 O11O 91.2(7) 2_656 .
O10C Mg11 O11O 83.4(6) . .
O11I Mg11 O11O 173.6(7) . .
O11C Mg11 C18B 128.1(3) . 2_656
O8B Mg11 C18B 27.6(3) 2_656 2_656
O9B Mg11 C18B 56.6(3) 2_656 2_656
O10C Mg11 C18B 148.2(3) . 2_656
O11I Mg11 C18B 92.1(4) . 2_656
O11O Mg11 C18B 94.2(7) . 2_656
O11C Mg11 C25C 28.1(3) . .
O8B Mg11 C25C 129.1(3) 2_656 .
O9B Mg11 C25C 146.7(3) 2_656 .
O10C Mg11 C25C 55.2(3) . .
O11I Mg11 C25C 91.8(5) . .
O11O Mg11 C25C 82.9(8) . .
C18B Mg11 C25C 156.1(3) 2_656 .
O11C Mg11 C19B 155.8(3) . 2_656
O8B Mg11 C19B 56.1(3) 2_656 2_656
O9B Mg11 C19B 28.2(2) 2_656 2_656
O10C Mg11 C19B 119.7(3) . 2_656
O11I Mg11 C19B 93.9(4) . 2_656
O11O Mg11 C19B 91.1(7) . 2_656
C18B Mg11 C19B 28.6(2) 2_656 2_656
C25C Mg11 C19B 172.4(4) . 2_656
O13A C31A C30A 94(3) . .
O13A C31A H31A 113.0 . .
C30A C31A H31A 113.0 . .
O13A C31A H31B 113.0 . .
C30A C31A H31B 113.0 . .
H31A C31A H31B 110.4 . .
C30B C31B O13B 99.9(17) . .
C30B C31B H31C 111.8 . .
O13B C31B H31C 111.8 . .
C30B C31B H31D 111.8 . .
O13B C31B H31D 111.8 . .
H31C C31B H31D 109.5 . .
C30C C31C O13C 113(3) . .
C30C C31C H31E 109.0 . .
O13C C31C H31E 109.0 . .
C30C C31C H31F 109.0 . .
O13C C31C H31F 109.0 . .
H31E C31C H31F 107.8 . .
C2Q C3Q C4Q 108(3) . .
C2Q C3Q H3Q1 110.2 . .
C4Q C3Q H3Q1 110.2 . .
C2Q C3Q H3Q2 110.2 . .
C4Q C3Q H3Q2 110.2 . .
H3Q1 C3Q H3Q2 108.5 . .
C36C C37C O15C 122.3(18) . .
C36C C37C H37A 106.7 . .
O15C C37C H37A 106.7 . .
C36C C37C H37B 106.7 . .
O15C C37C H37B 106.7 . .
H37A C37C H37B 106.6 . .
C4P C5P N1P 102(3) . .
C4P C5P H5P1 111.3 . .
N1P C5P H5P1 111.3 . .
C4P C5P H5P2 111.3 . .
N1P C5P H5P2 111.3 . .
H5P1 C5P H5P2 109.2 . .
N1Q C2Q C3Q 100(3) . .
N1Q C2Q C1Q 106(3) . .
C3Q C2Q C1Q 128(4) . .
N1Q C2Q H2Q 107.5 . .
C3Q C2Q H2Q 107.5 . .
C1Q C2Q H2Q 107.5 . .
O15A C37A C36A 109(3) . .
O15A C37A H37C 109.9 . .
C36A C37A H37C 109.9 . .
O15A C37A H37D 109.9 . .
C36A C37A H37D 109.9 . .
H37C C37A H37D 108.3 . .
C38B C39B C40B 117(3) . .
C38B C39B H39E 108.1 . .
C40B C39B H39E 108.1 . .
C38B C39B H39F 108.1 . .
C40B C39B H39F 108.1 . .
H39E C39B H39F 107.3 . .
C39C C40C O16C 100(2) . .
C39C C40C H40C 111.7 . .
O16C C40C H40C 111.7 . .
C39C C40C H40D 111.7 . .
O16C C40C H40D 111.7 . .
H40C C40C H40D 109.5 . .
C39A C40A O16A 111(2) . .
C39A C40A H40E 109.5 . .
O16A C40A H40E 109.5 . .
C39A C40A H40F 109.5 . .
O16A C40A H40F 109.5 . .
H40E C40A H40F 108.1 . .
O15B C37B C36B 97(2) . .
O15B C37B H37E 112.4 . .
C36B C37B H37E 112.4 . .
O15B C37B H37F 112.4 . .
C36B C37B H37F 112.4 . .
H37E C37B H37F 110.0 . .
O5B Mg5 O8A 100.1(3) . 2_656
O5B Mg5 O6B 83.6(3) . .
O8A Mg5 O6B 166.5(5) 2_656 .
O5B Mg5 O7A 167.0(5) . 2_656
O8A Mg5 O7A 82.6(3) 2_656 2_656
O6B Mg5 O7A 91.0(3) . 2_656
O5B Mg5 O5I 95.8(6) . .
O8A Mg5 O5I 98.2(5) 2_656 .
O6B Mg5 O5I 94.3(4) . .
O7A Mg5 O5I 96.4(6) 2_656 .
O5B Mg5 C18A 126.6(3) . 2_656
O8A Mg5 C18A 26.7(3) 2_656 2_656
O6B Mg5 C18A 145.9(3) . 2_656
O7A Mg5 C18A 56.0(3) 2_656 2_656
O5I Mg5 C18A 97.3(5) . 2_656
O5B Mg5 C11B 27.3(2) . .
O8A Mg5 C11B 127.3(3) 2_656 .
O6B Mg5 C11B 56.6(3) . .
O7A Mg5 C11B 146.7(3) 2_656 .
O5I Mg5 C11B 93.5(6) . .
C18A Mg5 C11B 153.2(3) 2_656 .
O5B Mg5 C17A 154.4(3) . 2_656
O8A Mg5 C17A 56.2(3) 2_656 2_656
O6B Mg5 C17A 117.2(3) . 2_656
O7A Mg5 C17A 26.5(2) 2_656 2_656
O5I Mg5 C17A 97.2(5) . 2_656
C18A Mg5 C17A 29.6(2) 2_656 2_656
C11B Mg5 C17A 168.2(4) . 2_656
O5B Mg5 C12B 55.9(3) . .
O8A Mg5 C12B 154.3(3) 2_656 .
O6B Mg5 C12B 27.9(3) . .
O7A Mg5 C12B 118.7(3) 2_656 .
O5I Mg5 C12B 93.8(5) . .
C18A Mg5 C12B 168.1(4) 2_656 .
C11B Mg5 C12B 28.7(3) . .
C17A Mg5 C12B 144.4(3) 2_656 .
O10I C1P O3I 109(3) . .
O10I C1P C2P 119(4) . .
O3I C1P C2P 131(4) . .
C2P C3P C4P 100(2) . .
C2P C3P H3P1 111.8 . .
C4P C3P H3P1 111.8 . .
C2P C3P H3P2 111.8 . .
C4P C3P H3P2 111.8 . .
H3P1 C3P H3P2 109.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg6 O11A 1.973(8) 2_656
Mg6 O8A 2.022(6) .
Mg6 O10A 2.053(7) 2_656
Mg6 O9A 2.076(6) .
Mg6 O6O 2.126(8) .
Mg6 O6I 2.183(9) .
Mg6 C25A 2.777(9) 2_656
Mg6 C18A 2.781(9) .
Mg6 C24A 2.842(9) 2_656
Mg6 C19A 2.858(10) .
Mg2 O2C 1.953(8) .
Mg2 O2B 1.997(8) .
Mg2 O3C 2.026(6) .
Mg2 O2I 2.040(11) .
Mg2 O1B 2.090(8) .
Mg2 O2O 2.191(9) .
Mg2 C4B 2.792(8) .
Mg2 C4C 2.804(9) .
Mg2 C5C 2.806(9) .
Mg12 O8B 1.990(9) 2_656
Mg12 O5A 2.003(9) .
Mg12 O6A 2.054(7) .
Mg12 O7B 2.056(7) 2_656
Mg12 O12I 2.06(2) .
Mg12 O12O 2.31(2) .
Mg12 C18B 2.786(9) 2_656
Mg12 C11A 2.798(10) .
Mg12 C12A 2.802(8) .
Mg12 C17B 2.834(10) 2_656
Mg10 O5A 1.963(9) .
Mg10 O11C 2.019(7) .
Mg10 O12C 2.050(7) .
Mg10 O10I 2.069(15) .
Mg10 O4A 2.080(8) .
Mg10 O10O 2.190(13) .
Mg10 C11A 2.755(9) .
Mg10 C10A 2.842(9) .
Mg10 C26C 2.850(9) .
Mg10 C25C 2.856(10) .
Mg7 O5C 1.946(6) .
Mg7 O11B 1.960(8) .
Mg7 O7I 1.983(13) .
Mg7 O4C 2.034(7) .
Mg7 O12B 2.104(8) .
Mg7 O7O 2.346(10) .
Mg7 C25B 2.738(10) .
Mg7 C11C 2.764(8) .
Mg7 C10C 2.833(9) .
Mg7 C26B 2.841(10) .
Mg3 O2A 1.992(9) .
Mg3 O2C 2.022(8) .
Mg3 O3A 2.049(6) .
Mg3 O1C 2.068(8) .
Mg3 O3O 2.205(15) .
Mg3 O3I 2.352(15) .
Mg3 C4A 2.750(10) .
Mg3 C4C 2.835(9) .
Mg3 C3C 2.849(9) .
Mg3 C5A 2.852(10) .
Mg1 O2B 2.019(8) .
Mg1 O2A 2.027(10) .
Mg1 O3B 2.055(7) .
Mg1 O1A 2.067(7) .
Mg1 O1I 2.146(15) .
Mg1 O1O 2.21(3) .
Mg1 C4A 2.756(11) .
Mg1 C5B 2.823(9) .
Mg1 C4B 2.845(10) .
Mg1 C3A 2.859(9) .
Mg4 O11A 2.006(8) .
Mg4 O4B 2.011(7) .
Mg4 O5B 2.018(7) .
Mg4 O12A 2.061(7) .
Mg4 O4I 2.224(12) .
Mg4 C25A 2.777(10) .
Mg4 C11B 2.794(8) .
Mg4 C26A 2.801(10) .
Mg4 C10B 2.828(8) .
Mg9 O8C 1.988(7) .
Mg9 O11B 1.991(8) 2_656
Mg9 O9C 2.008(7) .
Mg9 O10B 2.027(7) 2_656
Mg9 O9I 2.076(15) .
Mg9 O9O 2.371(11) .
Mg9 C25B 2.800(9) 2_656
Mg9 C24B 2.816(10) 2_656
Mg9 C18C 2.827(10) .
Mg9 C19C 2.829(9) .
Mg8 O8C 2.007(7) .
Mg8 O7C 2.021(7) .
Mg8 O5C 2.048(6) 2_656
Mg8 O6C 2.074(6) 2_656
Mg8 O8O 2.078(7) .
Mg8 O8I 2.226(12) .
Mg8 C18C 2.784(9) .
Mg8 C11C 2.805(9) 2_656
Mg8 C17C 2.806(8) .
Mg8 C12C 2.869(8) 2_656
O10A C24A 1.370(11) .
O10A Mg6 2.053(7) 2_656
O9C C19C 1.402(10) .
O6B C12B 1.393(11) .
O6B Mg5 2.074(6) .
O4A C10A 1.343(11) .
O11A C25A 1.369(11) .
O11A Mg6 1.973(8) 2_656
O8A C18A 1.302(11) .
O8A Mg5 1.992(7) 2_656
O7B C17B 1.345(10) .
O7B Mg12 2.056(7) 2_656
O9A C19A 1.375(11) .
O6A C12A 1.333(11) .
O4C C10C 1.347(10) .
O12A C26A 1.382(11) .
O7C C17C 1.386(9) .
O8O C1D 1.270(13) .
O3B C5B 1.358(10) .
O4B C10B 1.384(10) .
O10B C24B 1.356(11) .
O10B Mg9 2.027(7) 2_656
O3C C5C 1.368(11) .
O5B C11B 1.345(10) .
O5B Mg5 1.986(8) .
O1C C3C 1.452(10) .
C14A C16A 1.511(12) .
C14A C13A 1.535(10) .
C14A C32A 1.560(11) .
C14A H14A 1.0000 .
O12B C26B 1.359(11) .
C19A C20A 1.385(13) .
C19A C18A 1.447(11) .
C2B C1B 1.386(12) .
C2B C3B 1.417(11) .
C2B C28B 1.501(11) .
C1A C2A 1.384(13) .
C1A C6A 1.411(12) .
C1A H1A 0.9500 .
C16B C17B 1.376(13) .
C16B C15B 1.390(12) .
C16B C14B 1.527(11) .
O3A C5A 1.335(11) .
C20A C15A 1.420(12) .
C20A C21A 1.499(11) .
O1B C3B 1.383(11) .
C21A C23A 1.545(12) .
C21A C35A 1.549(11) .
C21A H21A 1.0000 .
C13A C8A 1.321(14) .
C13A C12A 1.430(9) .
C10B C11B 1.415(12) .
C10B C9B 1.437(10) .
C9B C8B 1.361(14) .
C9B C7B 1.473(13) .
C24A C23A 1.365(12) .
C24A C25A 1.419(13) .
C24A Mg6 2.842(9) 2_656
C6A C5A 1.367(13) .
C6A C7A 1.517(12) .
C19C C18C 1.384(12) .
C19C C20C 1.410(12) .
O7A C17A 1.337(10) .
O7A Mg5 2.078(7) 2_656
C11B C12B 1.386(13) .
C11B Mg5 2.754(9) .
C27C C22C 1.375(11) .
C27C C26C 1.414(12) .
C27C C28C 1.450(14) .
O6C C12C 1.377(10) .
O6C Mg8 2.074(6) 2_656
C23A C22A 1.462(12) .
O1A C3A 1.361(11) .
O11B C25B 1.394(11) .
O11B Mg9 1.991(8) 2_656
O2B C4B 1.391(9) .
C18A C17A 1.421(11) .
C18A Mg5 2.725(9) 2_656
C12B C13B 1.398(11) .
C12B Mg5 2.832(9) .
O11C C25C 1.396(11) .
O11C Mg11 1.974(8) .
O5C C11C 1.353(10) .
O5C Mg8 2.048(6) 2_656
O10C C24C 1.428(11) .
O10C Mg11 2.086(7) .
C2A C3A 1.338(12) .
C2A C28A 1.573(11) .
O9B C19B 1.421(10) .
O9B Mg11 2.032(8) 2_656
C15A C16A 1.408(12) .
C15A H15A 0.9500 .
C10C C9C 1.410(11) .
C10C C11C 1.422(12) .
O8C C18C 1.418(10) .
C17B C18B 1.428(13) .
C17B Mg12 2.834(10) 2_656
O2A C4A 1.307(12) .
C29C C7C 1.567(11) .
C29C C30C 1.609(14) .
C29C H29A 0.9900 .
C29C H29B 0.9900 .
C8B C13B 1.399(14) .
C8B H8B 0.9500 .
O12C C26C 1.404(10) .
C22A C27A 1.405(13) .
C22A H22A 0.9500 .
C10A C11A 1.390(14) .
C10A C9A 1.391(12) .
C28C C2C 1.515(13) .
C28C C38C 1.532(11) .
C28C H28C 1.0000 .
C28A C27A 1.513(11) .
C28A C38A 1.556(11) .
C28A H28A 1.0000 .
O8B C18B 1.352(9) .
O8B Mg12 1.991(9) 2_656
O8B Mg11 2.029(8) 2_656
C20C C15C 1.408(12) .
C20C C21C 1.545(11) .
C13B C14B 1.502(12) .
O5A C11A 1.383(10) .
C12A C11A 1.438(12) .
C9C C8C 1.387(12) .
C9C C7C 1.526(13) .
C11C C12C 1.389(11) .
C11C Mg8 2.805(9) 2_656
C8A C9A 1.477(14) .
C8A H8A 0.9500 .
C16A C17A 1.383(13) .
C29B C30B 1.522(16) .
C29B C7B 1.541(12) .
C29B H29C 0.9900 .
C29B H29D 0.9900 .
C32B C33B 1.515(18) .
C32B C14B 1.550(12) .
C32B H32A 0.9900 .
C32B H32B 0.9900 .
C38C C39C 1.491(16) .
C38C H38A 0.9900 .
C38C H38B 0.9900 .
C26A C25A 1.374(13) .
C26A C27A 1.400(12) .
C5A C4A 1.439(14) .
C7B C6B 1.575(12) .
C7B H7B 1.0000 .
C35C C36C 1.503(14) .
C35C C21C 1.527(11) .
C35C H35A 0.9900 .
C35C H35B 0.9900 .
C3A C4A 1.426(13) .
C8C C13C 1.357(11) .
C8C H8C 0.9500 .
C5B C6B 1.398(13) .
C5B C4B 1.419(11) .
C15B C20B 1.389(12) .
C15B H15B 0.9500 .
C25C C24C 1.336(14) .
C25C C26C 1.415(15) .
C25C Mg11 2.781(11) .
C18B C19B 1.384(12) .
C18B Mg11 2.770(10) 2_656
C18B Mg12 2.786(9) 2_656
C7C C6C 1.481(12) .
C7C H7C 1.0000 .
C15C C5O 1.392(12) .
C15C H15C 0.9500 .
C23B C22B 1.376(13) .
C23B C24B 1.392(13) .
C23B C21B 1.531(12) .
C4B C3B 1.342(13) .
C21B C35B 1.497(11) .
C21B C20B 1.511(11) .
C21B H21B 1.0000 .
C1B C6B 1.378(13) .
C1B H1B 0.9500 .
O2I C1Q 1.28(2) .
C6C C1C 1.396(12) .
C6C C5C 1.446(10) .
C22C C23C 1.400(13) .
C22C H22C 0.9500 .
C14B H14B 1.0000 .
C28B C27B 1.541(12) .
C28B C38B 1.547(10) .
C28B H28B 1.0000 .
C35A C36A 1.535(15) .
C35A H35C 0.9900 .
C35A H35D 0.9900 .
C7A C29A 1.549(12) .
C7A C9A 1.579(12) .
C7A H7A 1.0000 .
C13C C12C 1.391(11) .
C13C C14C 1.511(10) .
C19B C20B 1.409(13) .
C19B Mg11 2.838(9) 2_656
C24C C23C 1.374(14) .
C22B C27B 1.417(12) .
C22B H22B 0.9500 .
C1D N1D 1.313(12) .
C32C C33C 1.465(17) .
C32C C14C 1.532(10) .
C32C H32C 0.9900 .
C32C H32D 0.9900 .
C5O C17C 1.421(11) .
C5O C14C 1.507(12) .
O4I C1W 1.134(15) .
C24B C25B 1.427(13) .
C24B Mg9 2.816(10) 2_656
C25A Mg6 2.777(9) 2_656
O2C C4C 1.434(10) .
C33C C34C 1.545(16) .
C33C H33A 0.9900 .
C33C H33B 0.9900 .
C3C C4C 1.336(13) .
C3C C2C 1.429(11) .
C17A Mg5 2.826(10) 2_656
C30C C31C 1.44(4) .
C30C H30A 0.9900 .
C30C H30B 0.9900 .
C33B C34B 1.504(15) .
C33B H33C 0.9900 .
C33B H33D 0.9900 .
C38B C39B 1.39(3) .
C38B H38C 0.9900 .
C38B H38D 0.9900 .
C18C C17C 1.341(12) .
C12C Mg8 2.869(8) 2_656
C14C H14C 1.0000 .
C27B C26B 1.348(13) .
C2C C1C 1.381(12) .
C23C C21C 1.515(13) .
C32A C33A 1.520(17) .
C32A H32E 0.9900 .
C32A H32F 0.9900 .
O7I C1Q 1.36(2) .
N1D C2D 1.476(17) .
N1D C3D 1.520(17) .
C5C C4C 1.396(12) .
C35B C36B 1.513(15) .
C35B H35E 0.9900 .
C35B H35F 0.9900 .
C26B C25B 1.390(13) .
O1I C1W 1.455(19) .
C25B Mg9 2.800(9) 2_656
C33A C34A 1.571(18) .
C33A H33E 0.9900 .
C33A H33F 0.9900 .
C34B O14B 1.43(3) .
C34B H34A 0.9900 .
C34B H34B 0.9900 .
C30A C29A 1.59(2) .
C30A C31A 1.68(4) .
C30A H30C 0.9900 .
C30A H30D 0.9900 .
C1W C2W 1.535(19) .
O3I C1P 1.43(5) .
C21C H21C 1.0000 .
C30B C31B 1.503(17) .
C30B H30E 0.9900 .
C30B H30F 0.9900 .
C38A C39A 1.437(17) .
C38A H38E 0.9900 .
C38A H38F 0.9900 .
C4W C5W 1.36(3) .
C4W C3W 1.42(3) .
C4W H4W1 0.9900 .
C4W H4W2 0.9900 .
C1C H1C 0.9500 .
C2W N1W 1.471(15) .
C2W C3W 1.51(3) .
C2W H2W 1.0000 .
C36C C37C 1.361(19) .
C36C H36A 0.9900 .
C36C H36B 0.9900 .
N1P C5P 1.52(4) .
N1P C2P 1.55(3) .
N1P H1P1 0.9100 .
N1P H1P2 0.9100 .
C29A H29E 0.9900 .
C29A H29F 0.9900 .
C4Q C5Q 1.30(3) .
C4Q C3Q 1.50(4) .
C4Q H4Q1 0.9900 .
C4Q H4Q2 0.9900 .
C2P C3P 1.47(4) .
C2P C1P 1.52(4) .
C2P H2P 1.0000 .
C36B C37B 1.62(4) .
C36B H36C 0.9900 .
C36B H36D 0.9900 .
C4P C5P 1.38(4) .
C4P C3P 1.69(4) .
C4P H4P1 0.9900 .
C4P H4P2 0.9900 .
C36A C37A 1.60(4) .
C36A H36E 0.9900 .
C36A H36F 0.9900 .
N1Q C2Q 1.39(4) .
N1Q C5Q 1.50(2) .
N1Q H1Q1 0.9100 .
N1Q H1Q2 0.9100 .
C39A C40A 1.44(2) .
C39A H39A 0.9900 .
C39A H39B 0.9900 .
C34C O14C 1.14(3) .
C34C H34C 0.9900 .
C34C H34D 0.9900 .
C34A O14A 1.39(4) .
C34A H34E 0.9900 .
C34A H34F 0.9900 .
C3W H3W1 0.9900 .
C3W H3W2 0.9900 .
C5W N1W 1.51(2) .
C5W H5W1 0.9900 .
C5W H5W2 0.9900 .
O10I C1P 1.22(5) .
C3D H3D1 0.9800 .
C3D H3D2 0.9800 .
C3D H3D3 0.9800 .
N1W H1W1 0.9100 .
N1W H1W2 0.9100 .
C5Q H5Q1 0.9900 .
C5Q H5Q2 0.9900 .
C40B O16B 1.35(4) .
C40B C39B 1.57(4) .
C40B H40A 0.9900 .
C40B H40B 0.9900 .
O15A C37A 1.40(4) .
C39C C40C 1.55(4) .
C39C H39C 0.9900 .
C39C H39D 0.9900 .
C2D H2D1 0.9800 .
C2D H2D2 0.9800 .
C2D H2D3 0.9800 .
C1Q C2Q 1.54(4) .
Mg11 O8B 2.029(8) 2_656
Mg11 O9B 2.032(8) 2_656
Mg11 O11I 2.130(19) .
Mg11 O11O 2.24(2) .
Mg11 C18B 2.770(10) 2_656
Mg11 C19B 2.838(9) 2_656
C31A O13A 1.55(4) .
C31A H31A 0.9900 .
C31A H31B 0.9900 .
O13B C31B 1.57(3) .
C31B H31C 0.9900 .
C31B H31D 0.9900 .
O13C C31C 1.45(4) .
C31C H31E 0.9900 .
C31C H31F 0.9900 .
C3Q C2Q 1.50(4) .
C3Q H3Q1 0.9900 .
C3Q H3Q2 0.9900 .
C37C O15C 1.41(3) .
C37C H37A 0.9900 .
C37C H37B 0.9900 .
C5P H5P1 0.9900 .
C5P H5P2 0.9900 .
C2Q H2Q 1.0000 .
O16C C40C 1.73(4) .
C37A H37C 0.9900 .
C37A H37D 0.9900 .
C39B H39E 0.9900 .
C39B H39F 0.9900 .
C40C H40C 0.9900 .
C40C H40D 0.9900 .
C40A O16A 1.50(3) .
C40A H40E 0.9900 .
C40A H40F 0.9900 .
O15B C37B 1.58(4) .
C37B H37E 0.9900 .
C37B H37F 0.9900 .
O5I Mg5 2.151(18) .
Mg5 O8A 1.992(7) 2_656
Mg5 O7A 2.078(7) 2_656
Mg5 C18A 2.725(9) 2_656
Mg5 C17A 2.826(10) 2_656
C3P H3P1 0.9900 .
C3P H3P2 0.9900 .
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
Mg6 O9A C19A C20A -169.8(6) . .
Mg6 O9A C19A C18A 3.6(8) . .
O9A C19A C20A C15A 179.8(7) . .
C18A C19A C20A C15A 6.7(11) . .
Mg6 C19A C20A C15A 152.1(18) . .
O9A C19A C20A C21A -2.2(11) . .
C18A C19A C20A C21A -175.3(7) . .
Mg6 C19A C20A C21A -30(3) . .
C19A C20A C21A C23A -84.7(9) . .
C15A C20A C21A C23A 93.2(8) . .
C19A C20A C21A C35A 147.2(8) . .
C15A C20A C21A C35A -34.9(11) . .
C16A C14A C13A C8A 91.0(9) . .
C32A C14A C13A C8A -32.5(12) . .
C16A C14A C13A C12A -85.9(9) . .
C32A C14A C13A C12A 150.5(9) . .
Mg4 O4B C10B C11B 0.8(8) . .
Mg4 O4B C10B C9B -177.7(6) . .
O4B C10B C9B C8B 178.3(7) . .
C11B C10B C9B C8B -0.1(11) . .
Mg4 C10B C9B C8B 171.9(19) . .
O4B C10B C9B C7B 1.3(11) . .
C11B C10B C9B C7B -177.1(7) . .
Mg4 C10B C9B C7B -5(3) . .
Mg6 O10A C24A C23A 178.6(6) 2_656 .
Mg6 O10A C24A C25A -3.7(9) 2_656 .
C2A C1A C6A C5A -9.9(13) . .
C2A C1A C6A C7A -179.2(7) . .
Mg9 O9C C19C C18C -1.4(10) . .
Mg9 O9C C19C C20C -179.6(7) . .
Mg5 O5B C11B C12B 8.5(11) . .
Mg4 O5B C11B C12B 176.8(7) . .
Mg5 O5B C11B C10B -174.2(6) . .
Mg4 O5B C11B C10B -6.0(10) . .
Mg4 O5B C11B Mg5 168.3(8) . .
Mg5 O5B C11B Mg4 -168.3(8) . .
O4B C10B C11B O5B 3.6(11) . .
C9B C10B C11B O5B -177.9(7) . .
Mg4 C10B C11B O5B 4.1(7) . .
O4B C10B C11B C12B -179.1(7) . .
C9B C10B C11B C12B -0.6(12) . .
Mg4 C10B C11B C12B -178.6(8) . .
O4B C10B C11B Mg5 -9(2) . .
C9B C10B C11B Mg5 170.0(16) . .
Mg4 C10B C11B Mg5 -8.0(19) . .
O4B C10B C11B Mg4 -0.5(6) . .
C9B C10B C11B Mg4 178.0(7) . .
O10A C24A C23A C22A 175.8(7) . .
C25A C24A C23A C22A -1.9(12) . .
Mg6 C24A C23A C22A 180(100) 2_656 .
O10A C24A C23A C21A -3.0(12) . .
C25A C24A C23A C21A 179.4(7) . .
Mg6 C24A C23A C21A 1(3) 2_656 .
C20A C21A C23A C24A 90.2(9) . .
C35A C21A C23A C24A -140.9(8) . .
C20A C21A C23A C22A -88.5(8) . .
C35A C21A C23A C22A 40.4(10) . .
Mg5 O8A C18A C17A -6.2(10) 2_656 .
Mg6 O8A C18A C17A 176.4(6) . .
Mg5 O8A C18A C19A 170.4(6) 2_656 .
Mg6 O8A C18A C19A -7.0(10) . .
Mg6 O8A C18A Mg5 -177.4(8) . 2_656
Mg5 O8A C18A Mg6 177.4(8) 2_656 .
O9A C19A C18A O8A 2.2(11) . .
C20A C19A C18A O8A 175.9(8) . .
Mg6 C19A C18A O8A 4.8(7) . .
O9A C19A C18A C17A 179.0(7) . .
C20A C19A C18A C17A -7.3(11) . .
Mg6 C19A C18A C17A -178.4(7) . .
O9A C19A C18A Mg5 24(2) . 2_656
C20A C19A C18A Mg5 -162.2(17) . 2_656
Mg6 C19A C18A Mg5 27(2) . 2_656
O9A C19A C18A Mg6 -2.6(6) . .
C20A C19A C18A Mg6 171.1(7) . .
O5B C11B C12B O6B -4.1(12) . .
C10B C11B C12B O6B 178.7(7) . .
Mg5 C11B C12B O6B 1.8(6) . .
Mg4 C11B C12B O6B 3(3) . .
O5B C11B C12B C13B 178.4(8) . .
C10B C11B C12B C13B 1.2(12) . .
Mg5 C11B C12B C13B -175.7(7) . .
Mg4 C11B C12B C13B -174.1(18) . .
O5B C11B C12B Mg5 -5.9(7) . .
C10B C11B C12B Mg5 176.9(8) . .
Mg4 C11B C12B Mg5 2(2) . .
Mg5 O6B C12B C11B -2.5(9) . .
Mg5 O6B C12B C13B 175.0(6) . .
C6A C1A C2A C3A 10.4(13) . .
C6A C1A C2A C28A -178.9(7) . .
C19A C20A C15A C16A -2.6(12) . .
C21A C20A C15A C16A 179.5(7) . .
Mg7 O4C C10C C9C 179.4(6) . .
Mg7 O4C C10C C11C -5.5(8) . .
Mg12 O7B C17B C16B -178.0(8) 2_656 .
Mg12 O7B C17B C18B 2.7(11) 2_656 .
C15B C16B C17B O7B 179.0(8) . .
C14B C16B C17B O7B 3.4(14) . .
C15B C16B C17B C18B -1.7(13) . .
C14B C16B C17B C18B -177.3(8) . .
C15B C16B C17B Mg12 173(3) . 2_656
C14B C16B C17B Mg12 -2(4) . 2_656
C10B C9B C8B C13B 0.2(12) . .
C7B C9B C8B C13B 177.1(7) . .
C24A C23A C22A C27A 0.3(11) . .
C21A C23A C22A C27A 179.1(7) . .
Mg10 O4A C10A C11A -3.6(11) . .
Mg10 O4A C10A C9A 172.6(8) . .
C22C C27C C28C C2C 87.3(10) . .
C26C C27C C28C C2C -90.9(11) . .
C22C C27C C28C C38C -39.2(13) . .
C26C C27C C28C C38C 142.6(9) . .
C3A C2A C28A C27A 80.7(10) . .
C1A C2A C28A C27A -90.3(9) . .
C3A C2A C28A C38A -147.4(9) . .
C1A C2A C28A C38A 41.6(11) . .
C18C C19C C20C C15C 4.8(12) . .
O9C C19C C20C C15C -177.0(7) . .
Mg9 C19C C20C C15C -178(2) . .
C18C C19C C20C C21C 179.6(8) . .
O9C C19C C20C C21C -2.2(13) . .
Mg9 C19C C20C C21C -3(3) . .
C11B C12B C13B C8B -1.0(12) . .
O6B C12B C13B C8B -178.4(7) . .
Mg5 C12B C13B C8B -163(2) . .
C11B C12B C13B C14B 176.9(7) . .
O6B C12B C13B C14B -0.4(11) . .
Mg5 C12B C13B C14B 15(3) . .
C9B C8B C13B C12B 0.3(12) . .
C9B C8B C13B C14B -177.5(8) . .
Mg12 O6A C12A C13A 178.0(7) . .
Mg12 O6A C12A C11A -6.0(11) . .
C8A C13A C12A O6A 179.0(9) . .
C14A C13A C12A O6A -4.0(13) . .
C8A C13A C12A C11A 2.9(13) . .
C14A C13A C12A C11A 179.9(8) . .
C8A C13A C12A Mg12 -175(3) . .
C14A C13A C12A Mg12 2(3) . .
O4C C10C C9C C8C 176.2(7) . .
C11C C10C C9C C8C 1.3(11) . .
Mg7 C10C C9C C8C 178(2) . .
O4C C10C C9C C7C -2.0(11) . .
C11C C10C C9C C7C -176.8(7) . .
Mg7 C10C C9C C7C 0(3) . .
Mg7 O5C C11C C12C 178.9(6) . .
Mg8 O5C C11C C12C -7.2(10) 2_656 .
Mg7 O5C C11C C10C -1.1(10) . .
Mg8 O5C C11C C10C 172.9(6) 2_656 .
Mg8 O5C C11C Mg7 174.0(7) 2_656 .
Mg7 O5C C11C Mg8 -174.0(7) . 2_656
O4C C10C C11C O5C 4.5(11) . .
C9C C10C C11C O5C 180.0(7) . .
Mg7 C10C C11C O5C 0.7(6) . .
O4C C10C C11C C12C -175.4(7) . .
C9C C10C C11C C12C 0.1(12) . .
Mg7 C10C C11C C12C -179.2(8) . .
O4C C10C C11C Mg7 3.8(6) . .
C9C C10C C11C Mg7 179.3(7) . .
O4C C10C C11C Mg8 20(2) . 2_656
C9C C10C C11C Mg8 -164.7(14) . 2_656
Mg7 C10C C11C Mg8 16.0(17) . 2_656
C12A C13A C8A C9A -0.5(13) . .
C14A C13A C8A C9A -177.4(7) . .
C20A C15A C16A C17A -0.8(11) . .
C20A C15A C16A C14A -180.0(7) . .
C13A C14A C16A C17A 90.7(9) . .
C32A C14A C16A C17A -144.5(8) . .
C13A C14A C16A C15A -90.1(8) . .
C32A C14A C16A C15A 34.6(11) . .
C27C C28C C38C C39C -59.9(13) . .
C2C C28C C38C C39C 174.3(10) . .
Mg4 O12A C26A C25A -7.3(9) . .
Mg4 O12A C26A C27A 176.4(7) . .
Mg3 O3A C5A C6A -176.8(9) . .
Mg3 O3A C5A C4A -2.5(13) . .
C1A C6A C5A O3A -177.9(9) . .
C7A C6A C5A O3A -8.1(15) . .
C1A C6A C5A C4A 8.4(16) . .
C7A C6A C5A C4A 178.1(10) . .
C1A C6A C5A Mg3 172(3) . .
C7A C6A C5A Mg3 -18(4) . .
C8B C9B C7B C29B 39.2(11) . .
C10B C9B C7B C29B -144.0(8) . .
C8B C9B C7B C6B -89.1(10) . .
C10B C9B C7B C6B 87.7(9) . .
C30B C29B C7B C9B 176.1(8) . .
C30B C29B C7B C6B -56.7(12) . .
C1A C2A C3A O1A 177.9(9) . .
C28A C2A C3A O1A 7.2(14) . .
C1A C2A C3A C4A -9.2(15) . .
C28A C2A C3A C4A -179.9(10) . .
C1A C2A C3A Mg1 -171(3) . .
C28A C2A C3A Mg1 18(4) . .
Mg1 O1A C3A C2A 176.4(8) . .
Mg1 O1A C3A C4A 3.1(12) . .
C10C C9C C8C C13C -0.5(11) . .
C7C C9C C8C C13C 177.4(7) . .
Mg1 O3B C5B C6B -179.1(7) . .
Mg1 O3B C5B C4B 2.4(10) . .
C17B C16B C15B C20B 2.8(11) . .
C14B C16B C15B C20B 178.3(8) . .
Mg11 O11C C25C C24C -2.7(17) . .
Mg10 O11C C25C C24C -171.8(10) . .
Mg11 O11C C25C C26C 170.8(9) . .
Mg10 O11C C25C C26C 1.7(15) . .
Mg10 O11C C25C Mg11 -169.1(13) . .
Mg11 O11C C25C Mg10 169.1(13) . .
Mg12 O8B C18B C19B 176.9(7) 2_656 .
Mg11 O8B C18B C19B -3.1(11) 2_656 .
Mg12 O8B C18B C17B -5.0(11) 2_656 .
Mg11 O8B C18B C17B 175.1(7) 2_656 .
Mg12 O8B C18B Mg11 179.9(10) 2_656 2_656
Mg11 O8B C18B Mg12 -179.9(10) 2_656 2_656
O7B C17B C18B O8B 1.5(13) . .
C16B C17B C18B O8B -177.9(9) . .
Mg12 C17B C18B O8B 3.4(8) 2_656 .
O7B C17B C18B C19B 179.7(9) . .
C16B C17B C18B C19B 0.4(12) . .
Mg12 C17B C18B C19B -178.4(8) 2_656 .
O7B C17B C18B Mg11 13(3) . 2_656
C16B C17B C18B Mg11 -166.6(16) . 2_656
Mg12 C17B C18B Mg11 15(2) 2_656 2_656
O7B C17B C18B Mg12 -1.9(7) . 2_656
C16B C17B C18B Mg12 178.8(9) . 2_656
Mg3 O2A C4A C3A 178.6(11) . .
Mg1 O2A C4A C3A 17.0(18) . .
Mg3 O2A C4A C5A -16.8(18) . .
Mg1 O2A C4A C5A -178.4(10) . .
Mg1 O2A C4A Mg3 -161.6(15) . .
Mg3 O2A C4A Mg1 161.6(15) . .
C2A C3A C4A O2A 172.3(13) . .
O1A C3A C4A O2A -14.1(19) . .
Mg1 C3A C4A O2A -11.9(13) . .
C2A C3A C4A C5A 7.1(18) . .
O1A C3A C4A C5A -179.2(11) . .
Mg1 C3A C4A C5A -177.0(13) . .
C2A C3A C4A Mg3 176(3) . .
O1A C3A C4A Mg3 -11(4) . .
Mg1 C3A C4A Mg3 -9(4) . .
C2A C3A C4A Mg1 -175.8(9) . .
O1A C3A C4A Mg1 -2.2(9) . .
O3A C5A C4A O2A 13.2(19) . .
C6A C5A C4A O2A -172.2(13) . .
Mg3 C5A C4A O2A 11.4(12) . .
O3A C5A C4A C3A 178.6(10) . .
C6A C5A C4A C3A -6.8(19) . .
Mg3 C5A C4A C3A 176.8(13) . .
O3A C5A C4A Mg3 1.8(9) . .
C6A C5A C4A Mg3 176.4(10) . .
O3A C5A C4A Mg1 9(4) . .
C6A C5A C4A Mg1 -176(3) . .
Mg3 C5A C4A Mg1 7(3) . .
C8C C9C C7C C6C -85.6(9) . .
C10C C9C C7C C6C 92.4(9) . .
C8C C9C C7C C29C 36.9(11) . .
C10C C9C C7C C29C -145.1(7) . .
C30C C29C C7C C6C -172.2(9) . .
C30C C29C C7C C9C 66.8(10) . .
C19C C20C C15C C5O -3.1(12) . .
C21C C20C C15C C5O -177.8(7) . .
Mg2 O2B C4B C3B 2.5(11) . .
Mg1 O2B C4B C3B 175.7(8) . .
Mg2 O2B C4B C5B 179.6(6) . .
Mg1 O2B C4B C5B -7.2(10) . .
Mg1 O2B C4B Mg2 173.3(8) . .
Mg2 O2B C4B Mg1 -173.3(8) . .
O3B C5B C4B C3B -179.7(9) . .
C6B C5B C4B C3B 1.7(12) . .
Mg1 C5B C4B C3B -178.0(9) . .
O3B C5B C4B O2B 3.2(12) . .
C6B C5B C4B O2B -175.4(8) . .
Mg1 C5B C4B O2B 4.9(7) . .
O3B C5B C4B Mg2 4(2) . .
C6B C5B C4B Mg2 -174.6(13) . .
Mg1 C5B C4B Mg2 5.6(16) . .
O3B C5B C4B Mg1 -1.7(7) . .
C6B C5B C4B Mg1 179.7(8) . .
C22B C23B C21B C35B 38.9(11) . .
C24B C23B C21B C35B -144.3(9) . .
C22B C23B C21B C20B -89.3(9) . .
C24B C23B C21B C20B 87.5(9) . .
C3B C2B C1B C6B 2.6(11) . .
C28B C2B C1B C6B 179.3(9) . .
C25A C26A C27A C22A 6.0(13) . .
O12A C26A C27A C22A -177.7(7) . .
Mg4 C26A C27A C22A -168(2) . .
C25A C26A C27A C28A -177.8(8) . .
O12A C26A C27A C28A -1.5(12) . .
Mg4 C26A C27A C28A 8(3) . .
C23A C22A C27A C26A -2.4(12) . .
C23A C22A C27A C28A -178.6(7) . .
C38A C28A C27A C26A 141.5(9) . .
C2A C28A C27A C26A -87.8(10) . .
C38A C28A C27A C22A -42.3(11) . .
C2A C28A C27A C22A 88.4(8) . .
C9C C7C C6C C1C 91.9(10) . .
C29C C7C C6C C1C -29.5(12) . .
C9C C7C C6C C5C -88.9(10) . .
C29C C7C C6C C5C 149.7(9) . .
C26C C27C C22C C23C -0.5(13) . .
C28C C27C C22C C23C -178.8(8) . .
O2B C4B C3B O1B -5.0(14) . .
C5B C4B C3B O1B 178.1(9) . .
Mg2 C4B C3B O1B -3.3(8) . .
Mg1 C4B C3B O1B 5(3) . .
O2B C4B C3B C2B 175.8(9) . .
C5B C4B C3B C2B -1.1(14) . .
Mg2 C4B C3B C2B 177.5(9) . .
Mg1 C4B C3B C2B -174.5(19) . .
Mg2 O1B C3B C4B 4.7(11) . .
Mg2 O1B C3B C2B -176.2(8) . .
C1B C2B C3B C4B -1.0(14) . .
C28B C2B C3B C4B -177.9(8) . .
C1B C2B C3B O1B 179.9(8) . .
C28B C2B C3B O1B 3.0(15) . .
C12B C13B C14B C16B -88.7(9) . .
C8B C13B C14B C16B 89.2(9) . .
C12B C13B C14B C32B 144.3(7) . .
C8B C13B C14B C32B -37.8(11) . .
C17B C16B C14B C13B 86.3(10) . .
C15B C16B C14B C13B -89.2(8) . .
C17B C16B C14B C32B -146.0(9) . .
C15B C16B C14B C32B 38.6(11) . .
C33B C32B C14B C13B -172.1(9) . .
C33B C32B C14B C16B 61.5(11) . .
C1B C2B C28B C27B -91.9(10) . .
C3B C2B C28B C27B 84.8(11) . .
C1B C2B C28B C38B 36.8(12) . .
C3B C2B C28B C38B -146.6(9) . .
C20A C21A C35A C36A -175.6(10) . .
C23A C21A C35A C36A 58.6(12) . .
C5A C6A C7A C29A 150.0(9) . .
C1A C6A C7A C29A -40.6(12) . .
C5A C6A C7A C9A -81.8(10) . .
C1A C6A C7A C9A 87.6(9) . .
C9C C8C C13C C12C -1.6(11) . .
C9C C8C C13C C14C -179.2(7) . .
O8B C18B C19B C20B 178.1(9) . .
C17B C18B C19B C20B 0.0(12) . .
Mg11 C18B C19B C20B 175.9(9) 2_656 .
Mg12 C18B C19B C20B -174.4(18) 2_656 .
O8B C18B C19B O9B -3.2(13) . .
C17B C18B C19B O9B 178.7(9) . .
Mg11 C18B C19B O9B -5.4(7) 2_656 .
Mg12 C18B C19B O9B 4(3) 2_656 .
O8B C18B C19B Mg11 2.2(8) . 2_656
C17B C18B C19B Mg11 -176.0(8) . 2_656
Mg12 C18B C19B Mg11 10(2) 2_656 2_656
Mg11 O9B C19B C18B 7.6(10) 2_656 .
Mg11 O9B C19B C20B -173.7(7) 2_656 .
O11C C25C C24C C23C 179.9(11) . .
C26C C25C C24C C23C 6.7(18) . .
Mg11 C25C C24C C23C 178.0(9) . .
Mg10 C25C C24C C23C 162(3) . .
O11C C25C C24C O10C 1.2(18) . .
C26C C25C C24C O10C -172.0(10) . .
Mg11 C25C C24C O10C -0.7(8) . .
Mg10 C25C C24C O10C -16(4) . .
Mg11 O10C C24C C25C 0.9(12) . .
Mg11 O10C C24C C23C -177.8(7) . .
C24B C23B C22B C27B -0.7(11) . .
C21B C23B C22B C27B 176.2(7) . .
Mg8 O8O C1D N1D 164.0(10) . .
C20C C15C C5O C17C -0.1(11) . .
C20C C15C C5O C14C 176.1(7) . .
Mg9 O10B C24B C23B -177.3(6) 2_656 .
Mg9 O10B C24B C25B 0.1(9) 2_656 .
C22B C23B C24B O10B 175.7(7) . .
C21B C23B C24B O10B -1.2(12) . .
C22B C23B C24B C25B -1.7(11) . .
C21B C23B C24B C25B -178.6(7) . .
C22B C23B C24B Mg9 168(2) . 2_656
C21B C23B C24B Mg9 -9(3) . 2_656
Mg6 O11A C25A C26A 173.9(7) 2_656 .
Mg4 O11A C25A C26A 8.7(10) . .
Mg6 O11A C25A C24A -2.9(10) 2_656 .
Mg4 O11A C25A C24A -168.1(7) . .
Mg6 O11A C25A Mg4 165.3(8) 2_656 .
Mg4 O11A C25A Mg6 -165.3(8) . 2_656
O12A C26A C25A O11A -0.8(13) . .
C27A C26A C25A O11A 175.5(8) . .
Mg4 C26A C25A O11A -6.1(7) . .
O12A C26A C25A C24A 176.0(7) . .
C27A C26A C25A C24A -7.7(13) . .
Mg4 C26A C25A C24A 170.7(9) . .
O12A C26A C25A Mg4 5.3(7) . .
C27A C26A C25A Mg4 -178.4(8) . .
O12A C26A C25A Mg6 11(2) . 2_656
C27A C26A C25A Mg6 -172.5(15) . 2_656
Mg4 C26A C25A Mg6 5.9(18) . 2_656
C23A C24A C25A O11A -177.6(8) . .
O10A C24A C25A O11A 4.6(12) . .
Mg6 C24A C25A O11A 2.0(7) 2_656 .
C23A C24A C25A C26A 5.6(13) . .
O10A C24A C25A C26A -172.2(8) . .
Mg6 C24A C25A C26A -174.8(9) 2_656 .
C23A C24A C25A Mg4 158.1(15) . .
O10A C24A C25A Mg4 -20(2) . .
Mg6 C24A C25A Mg4 -22.4(17) 2_656 .
C23A C24A C25A Mg6 -179.6(7) . 2_656
O10A C24A C25A Mg6 2.6(6) . 2_656
C14C C32C C33C C34C 176.4(12) . .
Mg3 O1C C3C C4C -10.5(12) . .
Mg3 O1C C3C C2C 178.8(8) . .
Mg5 O7A C17A C16A -175.7(6) 2_656 .
Mg5 O7A C17A C18A 2.3(8) 2_656 .
C15A C16A C17A O7A 177.9(7) . .
C14A C16A C17A O7A -3.0(11) . .
C15A C16A C17A C18A 0.0(11) . .
C14A C16A C17A C18A 179.2(7) . .
C15A C16A C17A Mg5 165.7(19) . 2_656
C14A C16A C17A Mg5 -15(3) . 2_656
O8A C18A C17A O7A 2.6(12) . .
C19A C18A C17A O7A -174.1(7) . .
Mg5 C18A C17A O7A -1.7(6) 2_656 .
Mg6 C18A C17A O7A 12(3) . .
O8A C18A C17A C16A -179.4(8) . .
C19A C18A C17A C16A 3.9(11) . .
Mg5 C18A C17A C16A 176.3(7) 2_656 .
Mg6 C18A C17A C16A -170.2(18) . .
O8A C18A C17A Mg5 4.3(7) . 2_656
C19A C18A C17A Mg5 -172.4(8) . 2_656
Mg6 C18A C17A Mg5 14(2) . 2_656
C7C C29C C30C C31C 165(2) . .
Mg10 O12C C26C C27C 177.8(7) . .
Mg10 O12C C26C C25C 0.5(12) . .
C22C C27C C26C O12C -175.2(8) . .
C28C C27C C26C O12C 3.1(14) . .
C22C C27C C26C C25C 2.1(14) . .
C28C C27C C26C C25C -179.6(10) . .
C22C C27C C26C Mg10 -170(2) . .
C28C C27C C26C Mg10 8(3) . .
C24C C25C C26C O12C 172.1(10) . .
O11C C25C C26C O12C -1.5(17) . .
Mg11 C25C C26C O12C 14(3) . .
Mg10 C25C C26C O12C -0.4(8) . .
C24C C25C C26C C27C -5.3(18) . .
O11C C25C C26C C27C -178.9(10) . .
Mg11 C25C C26C C27C -163.1(18) . .
Mg10 C25C C26C C27C -177.7(9) . .
C24C C25C C26C Mg10 172.4(13) . .
O11C C25C C26C Mg10 -1.2(10) . .
Mg11 C25C C26C Mg10 15(2) . .
C14B C32B C33B C34B -175.6(10) . .
C2B C28B C38B C39B 60(3) . .
C27B C28B C38B C39B -174(2) . .
O4A C10A C9A C8A -178.4(9) . .
C11A C10A C9A C8A -2.2(13) . .
Mg10 C10A C9A C8A -155(3) . .
O4A C10A C9A C7A 4.8(14) . .
C11A C10A C9A C7A -179.1(8) . .
Mg10 C10A C9A C7A 28(4) . .
C13A C8A C9A C10A 0.1(13) . .
C13A C8A C9A C7A 176.8(8) . .
C6A C7A C9A C10A 85.0(9) . .
C29A C7A C9A C10A -146.6(9) . .
C6A C7A C9A C8A -91.6(9) . .
C29A C7A C9A C8A 36.7(11) . .
O9C C19C C18C C17C 178.2(8) . .
C20C C19C C18C C17C -3.5(13) . .
Mg9 C19C C18C C17C 177.2(8) . .
O9C C19C C18C O8C -2.6(12) . .
C20C C19C C18C O8C 175.7(8) . .
Mg9 C19C C18C O8C -3.5(7) . .
O9C C19C C18C Mg8 0(2) . .
C20C C19C C18C Mg8 178.5(14) . .
Mg9 C19C C18C Mg8 -0.8(18) . .
O9C C19C C18C Mg9 0.9(7) . .
C20C C19C C18C Mg9 179.2(8) . .
Mg9 O8C C18C C17C -175.5(7) . .
Mg8 O8C C18C C17C -2.1(10) . .
Mg9 O8C C18C C19C 5.2(10) . .
Mg8 O8C C18C C19C 178.6(6) . .
Mg9 O8C C18C Mg8 -173.4(8) . .
Mg8 O8C C18C Mg9 173.4(8) . .
Mg8 O6C C12C C11C 7.7(8) 2_656 .
Mg8 O6C C12C C13C -170.4(6) 2_656 .
O5C C11C C12C O6C -0.4(11) . .
C10C C11C C12C O6C 179.6(7) . .
Mg7 C11C C12C O6C 2(2) . .
Mg8 C11C C12C O6C -5.4(6) 2_656 .
O5C C11C C12C C13C 177.8(7) . .
C10C C11C C12C C13C -2.3(12) . .
Mg7 C11C C12C C13C -180(100) . .
Mg8 C11C C12C C13C 172.8(7) 2_656 .
O5C C11C C12C Mg8 5.0(7) . 2_656
C10C C11C C12C Mg8 -175.0(8) . 2_656
Mg7 C11C C12C Mg8 7.4(19) . 2_656
C8C C13C C12C O6C -179.0(7) . .
C14C C13C C12C O6C -1.3(11) . .
C8C C13C C12C C11C 3.0(11) . .
C14C C13C C12C C11C -179.3(7) . .
C8C C13C C12C Mg8 155.9(18) . 2_656
C14C C13C C12C Mg8 -26(2) . 2_656
C15C C5O C14C C13C -87.9(9) . .
C17C C5O C14C C13C 88.1(9) . .
C15C C5O C14C C32C 42.5(10) . .
C17C C5O C14C C32C -141.5(7) . .
C8C C13C C14C C5O 91.4(8) . .
C12C C13C C14C C5O -86.2(9) . .
C8C C13C C14C C32C -37.7(11) . .
C12C C13C C14C C32C 144.7(8) . .
C33C C32C C14C C5O 168.8(9) . .
C33C C32C C14C C13C -62.1(11) . .
C23B C22B C27B C26B 2.0(11) . .
C23B C22B C27B C28B -176.9(7) . .
C2B C28B C27B C26B -91.1(9) . .
C38B C28B C27B C26B 140.9(8) . .
C2B C28B C27B C22B 87.7(9) . .
C38B C28B C27B C22B -40.2(10) . .
C4C C3C C2C C1C 11.2(15) . .
O1C C3C C2C C1C -178.3(8) . .
Mg3 C3C C2C C1C -175(2) . .
C4C C3C C2C C28C -171.0(9) . .
O1C C3C C2C C28C -0.5(14) . .
Mg3 C3C C2C C28C 2(3) . .
C27C C28C C2C C1C -95.6(10) . .
C38C C28C C2C C1C 31.9(12) . .
C27C C28C C2C C3C 86.8(10) . .
C38C C28C C2C C3C -145.7(9) . .
C25C C24C C23C C22C -4.9(14) . .
O10C C24C C23C C22C 173.7(8) . .
C25C C24C C23C C21C 177.0(10) . .
O10C C24C C23C C21C -4.4(13) . .
C27C C22C C23C C24C 1.8(13) . .
C27C C22C C23C C21C 179.8(8) . .
C16A C14A C32A C33A 171.4(10) . .
C13A C14A C32A C33A -67.1(12) . .
O8O C1D N1D C2D 177.3(13) . .
O8O C1D N1D C3D 3(2) . .
Mg2 O3C C5C C4C 4.0(12) . .
Mg2 O3C C5C C6C 175.2(8) . .
C1C C6C C5C O3C -179.3(9) . .
C7C C6C C5C O3C 1.3(14) . .
C1C C6C C5C C4C -8.1(14) . .
C7C C6C C5C C4C 172.6(9) . .
C1C C6C C5C Mg2 -166(3) . .
C7C C6C C5C Mg2 14(3) . .
C19C C18C C17C O7C -172.7(8) . .
O8C C18C C17C O7C 8.1(12) . .
Mg8 C18C C17C O7C 6.7(6) . .
Mg9 C18C C17C O7C -1(2) . .
C19C C18C C17C C5O 0.1(13) . .
O8C C18C C17C C5O -179.1(7) . .
Mg8 C18C C17C C5O 179.5(7) . .
Mg9 C18C C17C C5O 171.8(15) . .
C19C C18C C17C Mg8 -179.3(9) . .
O8C C18C C17C Mg8 1.5(7) . .
Mg9 C18C C17C Mg8 -7.6(18) . .
Mg8 O7C C17C C18C -9.5(9) . .
Mg8 O7C C17C C5O 177.7(5) . .
C15C C5O C17C C18C 1.7(11) . .
C14C C5O C17C C18C -174.5(7) . .
C15C C5O C17C O7C 174.2(6) . .
C14C C5O C17C O7C -2.0(11) . .
C15C C5O C17C Mg8 180(100) . .
C14C C5O C17C Mg8 4(2) . .
C20B C21B C35B C36B -62.6(13) . .
C23B C21B C35B C36B 170.7(10) . .
C22B C27B C26B O12B -178.9(7) . .
C28B C27B C26B O12B 0.0(12) . .
C22B C27B C26B C25B -1.0(12) . .
C28B C27B C26B C25B 177.9(7) . .
C22B C27B C26B Mg7 -166(2) . .
C28B C27B C26B Mg7 13(3) . .
Mg7 O12B C26B C27B 175.8(7) . .
Mg7 O12B C26B C25B -2.2(9) . .
C27B C26B C25B O11B 179.9(8) . .
O12B C26B C25B O11B -2.1(12) . .
Mg7 C26B C25B O11B -3.7(8) . .
C27B C26B C25B C24B -1.3(12) . .
O12B C26B C25B C24B 176.7(7) . .
Mg7 C26B C25B C24B 175.1(8) . .
C27B C26B C25B Mg7 -176.4(8) . .
O12B C26B C25B Mg7 1.7(7) . .
C27B C26B C25B Mg9 -163.6(16) . 2_656
O12B C26B C25B Mg9 14(2) . 2_656
Mg7 C26B C25B Mg9 13(2) . 2_656
Mg7 O11B C25B C26B 5.4(11) . .
Mg9 O11B C25B C26B 173.0(7) 2_656 .
Mg7 O11B C25B C24B -173.4(6) . .
Mg9 O11B C25B C24B -5.9(10) 2_656 .
Mg9 O11B C25B Mg7 167.6(10) 2_656 .
Mg7 O11B C25B Mg9 -167.6(10) . 2_656
O10B C24B C25B C26B -175.0(7) . .
C23B C24B C25B C26B 2.6(11) . .
Mg9 C24B C25B C26B -174.9(8) 2_656 .
O10B C24B C25B O11B 3.9(11) . .
C23B C24B C25B O11B -178.5(8) . .
Mg9 C24B C25B O11B 4.0(7) 2_656 .
O10B C24B C25B Mg7 -9(2) . .
C23B C24B C25B Mg7 168.6(13) . .
Mg9 C24B C25B Mg7 -8.9(16) 2_656 .
O10B C24B C25B Mg9 -0.1(6) . 2_656
C23B C24B C25B Mg9 177.5(7) . 2_656
C14A C32A C33A C34A -170.4(17) . .
C32B C33B C34B O14B -64.2(18) . .
C2B C1B C6B C5B -2.0(11) . .
C2B C1B C6B C7B -177.5(8) . .
O3B C5B C6B C1B -178.7(7) . .
C4B C5B C6B C1B -0.1(12) . .
Mg1 C5B C6B C1B 179(2) . .
O3B C5B C6B C7B -3.2(12) . .
C4B C5B C6B C7B 175.3(7) . .
Mg1 C5B C6B C7B -6(3) . .
C9B C7B C6B C1B 90.1(8) . .
C29B C7B C6B C1B -38.3(12) . .
C9B C7B C6B C5B -85.3(10) . .
C29B C7B C6B C5B 146.3(9) . .
Mg10 O5A C11A C10A 6.2(14) . .
Mg12 O5A C11A C10A -173.1(8) . .
Mg10 O5A C11A C12A -176.6(8) . .
Mg12 O5A C11A C12A 4.1(13) . .
Mg12 O5A C11A Mg10 -179.3(12) . .
Mg10 O5A C11A Mg12 179.3(12) . .
O4A C10A C11A O5A -1.6(15) . .
C9A C10A C11A O5A -178.1(10) . .
Mg10 C10A C11A O5A -4.2(9) . .
O4A C10A C11A C12A -178.7(9) . .
C9A C10A C11A C12A 4.8(15) . .
Mg10 C10A C11A C12A 178.7(10) . .
O4A C10A C11A Mg10 2.6(8) . .
C9A C10A C11A Mg10 -173.9(9) . .
O4A C10A C11A Mg12 -17(3) . .
C9A C10A C11A Mg12 166(2) . .
Mg10 C10A C11A Mg12 -20(2) . .
O6A C12A C11A O5A 1.4(15) . .
C13A C12A C11A O5A 177.6(9) . .
Mg12 C12A C11A O5A -2.9(9) . .
O6A C12A C11A C10A 178.6(9) . .
C13A C12A C11A C10A -5.1(15) . .
Mg12 C12A C11A C10A 174.4(10) . .
O6A C12A C11A Mg10 -5(3) . .
C13A C12A C11A Mg10 171.1(16) . .
Mg12 C12A C11A Mg10 -9(2) . .
O6A C12A C11A Mg12 4.3(8) . .
C13A C12A C11A Mg12 -179.5(9) . .
Mg4 O4I C1W O1I -70(2) . .
Mg4 O4I C1W C2W 116.4(19) . .
Mg1 O1I C1W O4I 82(2) . .
Mg1 O1I C1W C2W -104(2) . .
C16B C15B C20B C19B -2.4(11) . .
C16B C15B C20B C21B 179.2(8) . .
C18B C19B C20B C15B 1.0(13) . .
O9B C19B C20B C15B -177.6(7) . .
Mg11 C19B C20B C15B 167(2) 2_656 .
C18B C19B C20B C21B 179.4(8) . .
O9B C19B C20B C21B 0.8(14) . .
Mg11 C19B C20B C21B -15(3) 2_656 .
C35B C21B C20B C15B -35.6(13) . .
C23B C21B C20B C15B 93.4(9) . .
C35B C21B C20B C19B 146.1(9) . .
C23B C21B C20B C19B -84.9(11) . .
C24C C23C C21C C35C -142.3(8) . .
C22C C23C C21C C35C 39.7(11) . .
C24C C23C C21C C20C 88.6(9) . .
C22C C23C C21C C20C -89.5(9) . .
C36C C35C C21C C23C 61.9(12) . .
C36C C35C C21C C20C -169.7(10) . .
C15C C20C C21C C23C 89.0(9) . .
C19C C20C C21C C23C -85.6(10) . .
C15C C20C C21C C35C -40.7(11) . .
C19C C20C C21C C35C 144.8(9) . .
C7B C29B C30B C31B 175.8(13) . .
C27A C28A C38A C39A -53.6(13) . .
C2A C28A C38A C39A 176.7(9) . .
C3C C2C C1C C6C -8.4(14) . .
C28C C2C C1C C6C 173.9(8) . .
C5C C6C C1C C2C 7.1(13) . .
C7C C6C C1C C2C -173.7(9) . .
O4I C1W C2W N1W 163.1(15) . .
O1I C1W C2W N1W -11(2) . .
O4I C1W C2W C3W -78(2) . .
O1I C1W C2W C3W 108.1(17) . .
C21C C35C C36C C37C 178.8(13) . .
C2C C3C C4C C5C -14.0(18) . .
O1C C3C C4C C5C 175.4(10) . .
Mg3 C3C C4C C5C 167.9(12) . .
C2C C3C C4C O2C 177.9(10) . .
O1C C3C C4C O2C 7.3(17) . .
Mg3 C3C C4C O2C -0.2(10) . .
C2C C3C C4C Mg2 -174.6(18) . .
O1C C3C C4C Mg2 15(3) . .
Mg3 C3C C4C Mg2 7(2) . .
C2C C3C C4C Mg3 178.1(10) . .
O1C C3C C4C Mg3 7.5(9) . .
O3C C5C C4C C3C -176.0(10) . .
C6C C5C C4C C3C 12.3(17) . .
Mg2 C5C C4C C3C -173.2(12) . .
O3C C5C C4C O2C -7.5(16) . .
C6C C5C C4C O2C -179.2(10) . .
Mg2 C5C C4C O2C -4.7(9) . .
O3C C5C C4C Mg2 -2.8(9) . .
C6C C5C C4C Mg2 -174.5(10) . .
O3C C5C C4C Mg3 -27(3) . .
C6C C5C C4C Mg3 161.3(13) . .
Mg2 C5C C4C Mg3 -24.3(18) . .
Mg2 O2C C4C C3C 176.0(9) . .
Mg3 O2C C4C C3C 0.3(15) . .
Mg2 O2C C4C C5C 7.0(14) . .
Mg3 O2C C4C C5C -168.7(8) . .
Mg3 O2C C4C Mg2 -175.7(13) . .
Mg2 O2C C4C Mg3 175.7(13) . .
C6A C7A C29A C30A -172.3(11) . .
C9A C7A C29A C30A 61.6(13) . .
C31A C30A C29A C7A 171.7(18) . .
C5P N1P C2P C3P -59(3) . .
C5P N1P C2P C1P 118(3) . .
C21B C35B C36B C37B 167(2) . .
C21A C35A C36A C37A 161(2) . .
C28A C38A C39A C40A -63.1(17) . .
C32C C33C C34C O14C -20(4) . .
C32A C33A C34A O14A -70(2) . .
C5W C4W C3W C2W 28(2) . .
N1W C2W C3W C4W -27.7(17) . .
C1W C2W C3W C4W -148.7(14) . .
C3W C4W C5W N1W -15(2) . .
C3W C2W N1W C5W 18.5(18) . .
C1W C2W N1W C5W 155.8(17) . .
C4W C5W N1W C2W -3(2) . .
C3Q C4Q C5Q N1Q -6(3) . .
C2Q N1Q C5Q C4Q -15(4) . .
C28C C38C C39C C40C 162(2) . .
Mg2 O2I C1Q O7I 74(2) . .
Mg2 O2I C1Q C2Q -102(3) . .
Mg7 O7I C1Q O2I -56(3) . .
Mg7 O7I C1Q C2Q 121(3) . .
C29A C30A C31A O13A 77(3) . .
C29B C30B C31B O13B 65(2) . .
C29C C30C C31C O13C 38(4) . .
C5Q C4Q C3Q C2Q 24(4) . .
C35C C36C C37C O15C -24(3) . .
C3P C4P C5P N1P -28(4) . .
C2P N1P C5P C4P 54(4) . .
C5Q N1Q C2Q C3Q 28(4) . .
C5Q N1Q C2Q C1Q 162(3) . .
C4Q C3Q C2Q N1Q -33(4) . .
C4Q C3Q C2Q C1Q -151(3) . .
O2I C1Q C2Q N1Q -10(4) . .
O7I C1Q C2Q N1Q 174(2) . .
O2I C1Q C2Q C3Q 106(4) . .
O7I C1Q C2Q C3Q -70(5) . .
C35A C36A C37A O15A 160(2) . .
C28B C38B C39B C40B 179(3) . .
O16B C40B C39B C38B -174(3) . .
C38C C39C C40C O16C -65(3) . .
C38A C39A C40A O16A -67(2) . .
C35B C36B C37B O15B 153.4(19) . .
Mg10 O10I C1P O3I -60(6) . .
Mg10 O10I C1P C2P 126(4) . .
Mg3 O3I C1P O10I 88(5) . .
Mg3 O3I C1P C2P -99(5) . .
C3P C2P C1P O10I 11(16) . .
N1P C2P C1P O10I -157(4) . .
C3P C2P C1P O3I -161(10) . .
N1P C2P C1P O3I 30(5) . .
C1P C2P C3P C4P -128(12) . .
N1P C2P C3P C4P 40(3) . .
C5P C4P C3P C2P -9(4) . .
