#------------------------------------------------------------------------------
#$Date: 2017-10-21 03:26:56 +0200 (Sat 21 de Oct de 2017) $
#$Revision: 202238 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/08/7120807.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_7120807
loop_
_publ_author_name
'Zhang, Chen'
'Patil, Rahul S.'
'Barnes, Charles L.'
'Atwood, Jerry L.'
_publ_section_title
;
 Novel Magnesium-Seamed Organic Nanocapsules with Hierarchical Structural
 Complexity
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC07390A
_journal_year                    2017
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C306 H342 Mg24 N10 O116'
_chemical_formula_sum            'C306 H342 Mg24 N10 O116'
_chemical_formula_weight         6599.32
_chemical_name_common            'PgC4, Pro, DMF, Mg'
_chemical_name_systematic
'C-butylpyrogallol[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                90.00(3)
_cell_angle_beta                 117.95(3)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            2
_cell_length_a                   28.261(6)
_cell_length_b                   36.059(7)
_cell_length_c                   21.798(4)
_cell_measurement_reflns_used    9212
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.10
_cell_measurement_theta_min      2.45
_cell_volume                     19622(9)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            136239
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        65.317
_diffrn_reflns_theta_max         65.317
_diffrn_reflns_theta_min         2.152
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_description       block
_exptl_crystal_F_000             6928
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.704
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.150
_refine_ls_abs_structure_details
;
 Flack x determined using 14004 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.280(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.777
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1988
_refine_ls_number_reflns         33306
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.785
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.1211
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3467
_refine_ls_wR_factor_ref         0.3625
_reflns_Friedel_coverage         0.960
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                30934
_reflns_number_total             33306
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc07390a2.cif
_cod_data_source_block           1
_cod_original_cell_volume        19623(8)
_cod_database_code               7120807
_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   0.779
_shelx_estimated_absorpt_t_max   0.902
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg7 Mg 0.58643(11) 0.69299(7) 0.49948(13) 0.0330(6) Uani 1 1 d . . . . .
Mg1 Mg 0.41348(10) 0.28748(7) 0.50095(12) 0.0277(5) Uani 1 1 d . . . . .
Mg9 Mg 0.57186(12) 0.54244(7) 0.24412(14) 0.0358(6) Uani 1 1 d . . . . .
Mg5 Mg 0.71868(15) 0.63956(10) 0.59595(16) 0.0533(9) Uani 1 1 d . . . . .
Mg8 Mg 0.27469(15) 0.49121(9) 0.13176(15) 0.0510(7) Uani 1 1 d . . . . .
Mg6 Mg 0.64280(13) 0.63872(10) 0.40162(16) 0.0487(8) Uani 1 1 d . . . . .
Mg3 Mg 0.7697(2) 0.43809(8) 0.7569(2) 0.0621(11) Uani 1 1 d . . . . .
Mg11 Mg 0.63987(16) 0.34296(11) 0.40002(16) 0.0611(11) Uani 1 1 d . . . . .
Mg2 Mg 0.55733(13) 0.49062(10) 0.8594(2) 0.0708(11) Uani 1 1 d . . . . .
Mg4 Mg 0.7829(3) 0.54369(9) 0.7695(3) 0.0798(16) Uani 1 1 d . . . . .
Mg10 Mg 0.57147(15) 0.43793(9) 0.2407(2) 0.0609(10) Uani 1 1 d . . . . .
O4C O 0.5880(2) 0.64574(14) 0.3005(3) 0.0315(11) Uani 1 1 d . . . . .
O4A O 0.4853(2) 0.26712(16) 0.5793(3) 0.0328(12) Uani 1 1 d . . . . .
O7C O 0.4251(2) 0.71320(16) 0.4213(3) 0.0357(12) Uani 1 1 d . . . . .
O8C O 0.3442(2) 0.67379(16) 0.4197(3) 0.0354(12) Uani 1 1 d . . . . .
O10A O 0.6995(3) 0.45008(15) 0.9095(3) 0.0371(13) Uani 1 1 d . . . . .
O7B O 0.7834(3) 0.60671(16) 0.6170(3) 0.0385(13) Uani 1 1 d . . . . .
O9B O 0.6906(2) 0.60840(17) 0.3726(3) 0.0375(12) Uani 1 1 d . . . . .
O10B O 0.6527(3) 0.55541(16) 0.2848(4) 0.0487(16) Uani 1 1 d . . . . .
O1O O 0.3760(3) 0.23698(16) 0.4975(4) 0.0410(14) Uani 1 1 d . . . . .
O1C O 0.3881(3) 0.53158(17) 0.0924(4) 0.0462(15) Uani 1 1 d . . . . .
O1A O 0.7360(2) 0.33465(15) 0.6957(2) 0.0277(10) Uani 1 1 d . . . . .
O2B O 0.6958(3) 0.35312(18) 0.4975(3) 0.0431(14) Uani 1 1 d . . . . .
O5C O 0.5903(2) 0.66881(16) 0.4177(3) 0.0350(12) Uani 1 1 d . . . . .
O3A O 0.5724(2) 0.26880(14) 0.5784(3) 0.0256(10) Uani 1 1 d . . . . .
O5A O 0.4050(2) 0.30574(19) 0.5814(3) 0.0387(13) Uani 1 1 d . . . . .
O10C O 0.2281(3) 0.59836(15) 0.2100(4) 0.0467(16) Uani 1 1 d . . . . .
O6B O 0.8120(3) 0.55524(16) 0.7019(3) 0.0395(13) Uani 1 1 d . . . . .
O4B O 0.8105(3) 0.42488(15) 0.7046(4) 0.0440(15) Uani 1 1 d . . . . .
C7A C 0.5773(3) 0.24065(19) 0.7041(3) 0.0272(15) Uani 1 1 d . . . . .
H7A H 0.5609 0.2269 0.6590 0.033 Uiso 1 1 calc R U . . .
O9C O 0.2625(2) 0.64886(14) 0.3027(3) 0.0322(11) Uani 1 1 d . . . . .
O3B O 0.7801(2) 0.37392(15) 0.6187(3) 0.0346(12) Uani 1 1 d . . . . .
O7A O 0.4500(3) 0.38435(16) 0.7862(3) 0.0446(15) Uani 1 1 d . . . . .
O1B O 0.6870(2) 0.37446(15) 0.3739(3) 0.0333(11) Uani 1 1 d . . . . .
C27C C 0.2973(3) 0.5985(2) 0.0783(4) 0.0326(16) Uani 1 1 d . . . . .
O6C O 0.5135(2) 0.71197(16) 0.4216(3) 0.0331(11) Uani 1 1 d . . . . .
C15B C 0.8184(3) 0.5628(2) 0.4918(5) 0.0340(17) Uani 1 1 d . . . . .
H15B H 0.8449 0.5472 0.4902 0.041 Uiso 1 1 calc R U . . .
O12A O 0.7685(2) 0.38387(17) 0.7836(3) 0.0386(13) Uani 1 1 d . . . . .
O2A O 0.6532(2) 0.3108(2) 0.5791(3) 0.0410(14) Uani 1 1 d . . . . .
O3C O 0.5502(2) 0.59640(16) 0.2132(3) 0.0420(14) Uani 1 1 d . . . . .
O11C O 0.2446(5) 0.5355(2) 0.1602(6) 0.074(3) Uani 1 1 d . . . . .
C37C C 0.2260(3) 0.7008(2) 0.1079(4) 0.0301(15) Uani 1 1 d . . . . .
H37A H 0.2205 0.7243 0.1272 0.036 Uiso 1 1 calc R U . . .
H37B H 0.2538 0.7052 0.0931 0.036 Uiso 1 1 calc R U . . .
C8C C 0.4652(3) 0.7040(2) 0.2332(4) 0.0307(15) Uani 1 1 d . . . . .
H8C H 0.4363 0.7116 0.1902 0.037 Uiso 1 1 calc R U . . .
O6A O 0.4125(2) 0.33262(17) 0.7016(3) 0.0350(12) Uani 1 1 d . . . . .
C23C C 0.2587(3) 0.6339(2) 0.1425(4) 0.0337(16) Uani 1 1 d . . . . .
O6O O 0.6817(3) 0.6893(2) 0.3887(5) 0.0603(19) Uani 1 1 d . . . . .
C9C C 0.5060(3) 0.68131(18) 0.2325(4) 0.0293(16) Uani 1 1 d . . . . .
C19C C 0.2988(3) 0.6721(2) 0.2974(4) 0.0329(16) Uani 1 1 d . . . . .
C18C C 0.3420(3) 0.6825(2) 0.3588(4) 0.0320(16) Uani 1 1 d . . . . .
C16B C 0.8242(3) 0.5732(2) 0.5561(5) 0.0368(18) Uani 1 1 d . . . . .
C5C C 0.4973(3) 0.5988(2) 0.1688(4) 0.0368(18) Uani 1 1 d . . . . .
O8B O 0.7038(3) 0.63064(18) 0.4971(3) 0.0402(14) Uani 1 1 d . . . . .
O11B O 0.6008(3) 0.48898(19) 0.2661(4) 0.0609(19) Uani 1 1 d . . . . .
C17C C 0.3812(3) 0.70575(19) 0.3579(3) 0.0232(13) Uani 1 1 d . . . . .
O11A O 0.7427(4) 0.44769(17) 0.8240(4) 0.063(2) Uani 1 1 d . . . . .
C6C C 0.4688(4) 0.63245(19) 0.1399(4) 0.0334(17) Uani 1 1 d . . . . .
O7O O 0.6211(3) 0.74349(18) 0.4914(4) 0.0470(15) Uani 1 1 d . . . . .
O9A O 0.6128(3) 0.44877(17) 0.9073(3) 0.0452(15) Uani 1 1 d . . . . .
C7C C 0.5027(3) 0.6678(2) 0.1622(4) 0.0312(16) Uani 1 1 d . . . . .
H7C H 0.5398 0.6609 0.1717 0.037 Uiso 1 1 calc R U . . .
O12B O 0.6515(3) 0.42487(15) 0.2906(3) 0.0374(12) Uani 1 1 d . . . . .
C23B C 0.7397(4) 0.5240(2) 0.3401(4) 0.0338(17) Uani 1 1 d . . . . .
O4O O 0.8647(6) 0.5432(3) 0.8532(6) 0.094(3) Uani 1 1 d . . . . .
C21C C 0.2460(3) 0.6706(2) 0.1652(4) 0.0279(15) Uiso 1 1 d . . . . .
H21C H 0.2160 0.6658 0.1764 0.033 Uiso 1 1 calc R U . . .
C10C C 0.5450(3) 0.6692(2) 0.2913(4) 0.0269(14) Uani 1 1 d . . . . .
C20B C 0.7751(3) 0.5743(2) 0.4287(4) 0.0312(15) Uiso 1 1 d . . . . .
C9A C 0.5331(3) 0.26440(19) 0.7050(4) 0.0257(14) Uani 1 1 d . . . . .
O1I O 0.4531(3) 0.3407(2) 0.5051(5) 0.064(2) Uani 1 1 d . . . . .
C16C C 0.3770(3) 0.71822(18) 0.2932(3) 0.0236(14) Uani 1 1 d . . . . .
C10A C 0.4895(3) 0.27563(19) 0.6436(4) 0.0288(15) Uani 1 1 d . . . . .
O6I O 0.6174(5) 0.5871(3) 0.4261(7) 0.086(3) Uani 1 1 d . . . . .
C22C C 0.2836(3) 0.6326(2) 0.0986(4) 0.0286(15) Uani 1 1 d . . . . .
H22C H 0.2911 0.6552 0.0826 0.034 Uiso 1 1 calc R U . . .
C24B C 0.6831(4) 0.5241(2) 0.3065(5) 0.0355(17) Uani 1 1 d . . . . .
O9I O 0.5778(4) 0.5453(3) 0.3414(4) 0.070(2) Uani 1 1 d . . . . .
O5O O 0.7677(4) 0.6888(2) 0.6053(5) 0.072(2) Uani 1 1 d . . . . .
O5B O 0.7874(4) 0.4910(2) 0.7407(5) 0.074(3) Uani 1 1 d . . . . .
C28B C 0.7674(4) 0.41838(18) 0.3573(4) 0.0322(17) Uani 1 1 d . . . . .
H28B H 0.7440 0.3998 0.3220 0.039 Uiso 1 1 calc R U . . .
O12C O 0.2961(3) 0.53237(16) 0.0827(3) 0.0454(15) Uani 1 1 d . . . . .
C2A C 0.7069(3) 0.29919(17) 0.7661(4) 0.0290(16) Uani 1 1 d . . . . .
O8A O 0.5065(4) 0.4468(2) 0.8191(7) 0.118(6) Uani 1 1 d . . . . .
C25A C 0.7350(4) 0.4156(2) 0.8491(5) 0.0401(19) Uani 1 1 d . . . . .
C15C C 0.3329(3) 0.70647(19) 0.2325(4) 0.0280(15) Uani 1 1 d . . . . .
H15C H 0.3294 0.7145 0.1891 0.034 Uiso 1 1 calc R U . . .
O5I O 0.6679(5) 0.5965(3) 0.5862(6) 0.102(4) Uani 1 1 d . . . . .
C19B C 0.7359(3) 0.5965(2) 0.4313(4) 0.0318(16) Uani 1 1 d . . . . .
C15A C 0.5857(3) 0.3495(2) 0.9034(3) 0.0276(15) Uani 1 1 d . . . . .
H15A H 0.6037 0.3267 0.9215 0.033 Uiso 1 1 calc R U . . .
O10I O 0.5577(4) 0.4295(2) 0.3318(5) 0.068(2) Uani 1 1 d . . . . .
C5B C 0.7813(3) 0.3850(2) 0.5577(4) 0.0295(16) Uani 1 1 d . . . . .
C28A C 0.7546(3) 0.3111(2) 0.8328(4) 0.0289(15) Uani 1 1 d . . . . .
H28A H 0.7842 0.3171 0.8215 0.035 Uiso 1 1 calc R U . . .
C14B C 0.8688(4) 0.5617(2) 0.6226(5) 0.0375(18) Uani 1 1 d D . . . .
H14B H 0.8727 0.5806 0.6582 0.045 Uiso 1 1 calc R U . . .
C28C C 0.3258(4) 0.5981(2) 0.0326(4) 0.0358(17) Uani 1 1 d . . . . .
H28C H 0.3171 0.5737 0.0079 0.043 Uiso 1 1 calc R U . . .
C41C C 0.3056(4) 0.6283(2) -0.0242(4) 0.0376(18) Uani 1 1 d D . . . .
H41A H 0.2659 0.6288 -0.0469 0.045 Uiso 1 1 calc R U . . .
H41B H 0.3187 0.6527 -0.0019 0.045 Uiso 1 1 calc R U . . .
C30C C 0.5181(5) 0.7321(3) 0.1246(6) 0.053(3) Uani 1 1 d D . . . .
H30A H 0.5026 0.7495 0.0849 0.063 Uiso 1 1 calc R U . . .
H30B H 0.5166 0.7443 0.1642 0.063 Uiso 1 1 calc R U . . .
C17B C 0.7829(4) 0.5963(2) 0.5568(5) 0.0354(17) Uani 1 1 d . . . . .
C11A C 0.4485(3) 0.2968(2) 0.6427(4) 0.0286(15) Uani 1 1 d . . . . .
C6A C 0.6198(3) 0.26527(17) 0.7031(4) 0.0267(15) Uani 1 1 d . . . . .
O2 O 0.4917(3) 0.53413(19) 0.1880(4) 0.0529(17) Uani 1 1 d . . . . .
C26A C 0.7491(3) 0.3817(2) 0.8299(4) 0.0319(16) Uani 1 1 d . . . . .
C12C C 0.5084(3) 0.7028(2) 0.3572(4) 0.0264(14) Uani 1 1 d . . . . .
C1A C 0.6651(3) 0.27573(19) 0.7642(4) 0.0259(14) Uani 1 1 d . . . . .
H1A H 0.6684 0.2668 0.8071 0.031 Uiso 1 1 calc R U . . .
C20A C 0.6158(4) 0.3820(2) 0.9215(3) 0.0317(17) Uani 1 1 d . . . . .
C18B C 0.7410(3) 0.6084(2) 0.4955(4) 0.0298(15) Uani 1 1 d . . . . .
C2C C 0.3856(4) 0.5992(2) 0.0767(5) 0.0354(17) Uani 1 1 d . . . . .
C13C C 0.4662(3) 0.71546(18) 0.2943(4) 0.0278(15) Uani 1 1 d . . . . .
C3A C 0.7005(3) 0.31141(19) 0.7024(4) 0.0258(14) Uani 1 1 d . . . . .
C20C C 0.2943(3) 0.6836(2) 0.2333(3) 0.0266(14) Uani 1 1 d . . . . .
N2S N 0.6243(4) 0.7943(2) 0.4330(5) 0.060(2) Uani 1 1 d . . . . .
C24A C 0.7114(3) 0.4159(2) 0.8946(4) 0.0310(16) Uani 1 1 d . . . . .
C1C C 0.4160(4) 0.6320(2) 0.0966(4) 0.0331(17) Uani 1 1 d . . . . .
H1C H 0.3984 0.6549 0.0785 0.040 Uiso 1 1 calc R U . . .
C21A C 0.6768(3) 0.38332(19) 0.9677(3) 0.0282(15) Uani 1 1 d D . . . .
H21A H 0.6853 0.4083 0.9903 0.034 Uiso 1 1 calc R U . . .
C33C C 0.4035(4) 0.7700(2) 0.2362(4) 0.0331(16) Uani 1 1 d D . . . .
H33A H 0.3752 0.7849 0.2391 0.040 Uiso 1 1 calc R U . . .
H33B H 0.3873 0.7575 0.1904 0.040 Uiso 1 1 calc R U . . .
C9B C 0.8543(3) 0.4558(2) 0.6454(4) 0.0337(17) Uani 1 1 d . . . . .
C29A C 0.5978(4) 0.2106(2) 0.7628(5) 0.0376(18) Uani 1 1 d D . . . .
H29A H 0.6262 0.1958 0.7599 0.045 Uiso 1 1 calc R U . . .
H29B H 0.6141 0.2232 0.8084 0.045 Uiso 1 1 calc R U . . .
O8O O 0.1981(4) 0.4864(4) 0.0383(5) 0.086(3) Uani 1 1 d . . . . .
C38C C 0.1730(4) 0.6897(3) 0.0437(4) 0.044(2) Uani 1 1 d . . . . .
H38A H 0.1806 0.6706 0.0169 0.053 Uiso 1 1 calc R U . . .
H38B H 0.1486 0.6785 0.0597 0.053 Uiso 1 1 calc R U . . .
C3B C 0.7328(3) 0.3850(2) 0.4319(4) 0.0309(16) Uani 1 1 d . . . . .
C5A C 0.6145(3) 0.2781(2) 0.6414(4) 0.0299(16) Uani 1 1 d . . . . .
C12A C 0.4504(3) 0.3095(2) 0.7035(4) 0.0297(15) Uani 1 1 d . . . . .
C24C C 0.2499(4) 0.6022(3) 0.1656(5) 0.044(2) Uani 1 1 d . . . . .
C41B C 0.8199(4) 0.4190(3) 0.3568(5) 0.051(2) Uani 1 1 d D . . . .
H41C H 0.8439 0.4365 0.3931 0.061 Uiso 1 1 calc R U . . .
H41D H 0.8142 0.4288 0.3114 0.061 Uiso 1 1 calc R U . . .
C25B C 0.6547(3) 0.4909(3) 0.2918(4) 0.0402(16) Uani 1 1 d . . . . .
C4C C 0.4675(4) 0.5654(2) 0.1531(5) 0.042(2) Uani 1 1 d . . . . .
C29C C 0.4823(4) 0.6978(2) 0.1052(5) 0.045(2) Uani 1 1 d D . . . .
H29C H 0.4797 0.6870 0.0620 0.054 Uiso 1 1 calc R U . . .
H29D H 0.4458 0.7054 0.0956 0.054 Uiso 1 1 calc R U . . .
C4A C 0.6562(2) 0.30003(19) 0.6385(4) 0.0216(13) Uani 1 1 d . . . . .
C8B C 0.8684(3) 0.4899(2) 0.6261(4) 0.0338(14) Uani 1 1 d . . . . .
H8B H 0.8864 0.4896 0.5986 0.041 Uiso 1 1 calc R U . . .
C12B C 0.8276(4) 0.5230(3) 0.6836(4) 0.0404(19) Uani 1 1 d . . . . .
C29B C 0.9224(4) 0.4196(3) 0.6234(6) 0.046(2) Uani 1 1 d D . . . .
H29E H 0.9215 0.4393 0.5914 0.055 Uiso 1 1 calc R U . . .
H29F H 0.9256 0.3956 0.6035 0.055 Uiso 1 1 calc R U . . .
C16A C 0.5298(3) 0.3487(2) 0.8595(3) 0.0328(17) Uani 1 1 d . . . . .
C3C C 0.4126(4) 0.5659(3) 0.1079(4) 0.0404(19) Uani 1 1 d . . . . .
C10B C 0.8274(3) 0.4560(2) 0.6823(5) 0.0338(17) Uani 1 1 d . . . . .
C2W C 0.4092(5) 0.5476(3) 0.2996(6) 0.064(3) Uani 1 1 d . . . . .
H2W H 0.4074 0.5438 0.3439 0.077 Uiso 1 1 calc R U . . .
C33A C 0.5169(4) 0.2822(2) 0.8954(4) 0.0331(17) Uani 1 1 d D . . . .
H33C H 0.5544 0.2753 0.9083 0.040 Uiso 1 1 calc R U . . .
H33D H 0.5166 0.2932 0.9367 0.040 Uiso 1 1 calc R U . . .
C2B C 0.7739(3) 0.4062(2) 0.4286(4) 0.0321(16) Uani 1 1 d . . . . .
C11C C 0.5500(4) 0.6807(2) 0.3578(4) 0.0366(18) Uani 1 1 d . . . . .
C4B C 0.7363(3) 0.3735(2) 0.4954(5) 0.0351(17) Uani 1 1 d . . . . .
C4S C 0.6110(4) 0.7589(3) 0.4368(5) 0.045(2) Uani 1 1 d . . . . .
C19A C 0.5875(4) 0.4163(2) 0.8941(5) 0.042(2) Uani 1 1 d . . . . .
C37B C 0.8232(4) 0.5594(2) 0.3548(6) 0.045(2) Uani 0.50(3) 1 d D . P A -1
H37C H 0.8423 0.5832 0.3719 0.054 Uiso 0.50(3) 1 calc R U P A -1
H37D H 0.8464 0.5393 0.3850 0.054 Uiso 0.50(3) 1 calc R U P A -1
O4I O 0.6998(4) 0.5415(3) 0.6849(6) 0.099(4) Uani 1 1 d . . . . .
N1W N 0.4677(6) 0.5526(4) 0.3112(7) 0.084(3) Uani 1 1 d . . . . .
H1W1 H 0.4706 0.5443 0.2737 0.101 Uiso 1 1 calc R U . . .
H1W2 H 0.4911 0.5398 0.3494 0.101 Uiso 1 1 calc R U . . .
C22A C 0.7174(3) 0.3493(2) 0.9016(3) 0.0336(18) Uani 1 1 d . . . . .
H22A H 0.7109 0.3266 0.9184 0.040 Uiso 1 1 calc R U . . .
C11B C 0.8132(4) 0.4904(3) 0.7037(4) 0.048(2) Uani 1 1 d . . . . .
C13B C 0.8567(4) 0.5239(2) 0.6462(4) 0.0359(17) Uani 1 1 d . . . . .
C21B C 0.7687(4) 0.5603(3) 0.3600(5) 0.0405(19) Uani 1 1 d D . . . .
H21B H 0.7451 0.5786 0.3244 0.049 Uiso 1 1 calc R U . A 1
C8A C 0.5348(3) 0.27666(16) 0.7690(3) 0.0220(13) Uani 1 1 d . . . . .
H8A H 0.5643 0.2696 0.8119 0.026 Uiso 1 1 calc R U . . .
C6B C 0.8207(3) 0.40644(17) 0.5549(4) 0.0288(15) Uani 1 1 d . . . . .
C22B C 0.7650(3) 0.4888(2) 0.3553(3) 0.0309(13) Uani 1 1 d . . . . .
H22B H 0.8030 0.4879 0.3779 0.037 Uiso 1 1 calc R U . . .
O11I O 0.5785(4) 0.3809(3) 0.4019(4) 0.069(2) Uani 1 1 d . . . . .
C13A C 0.4948(3) 0.2983(2) 0.7694(3) 0.0292(15) Uani 1 1 d . . . . .
O7I O 0.5538(6) 0.6402(3) 0.5076(6) 0.107(4) Uani 1 1 d . . . . .
C7B C 0.8701(3) 0.4199(2) 0.6243(4) 0.0333(17) Uani 1 1 d D . . . .
H7B H 0.8738 0.4013 0.6604 0.040 Uiso 1 1 calc R U . . .
C26C C 0.2837(5) 0.5661(3) 0.0995(6) 0.050(2) Uani 1 1 d . . . . .
C39C C 0.1449(5) 0.7224(3) -0.0037(6) 0.057(3) Uani 1 1 d . . . . .
H39A H 0.1115 0.7134 -0.0434 0.069 Uiso 1 1 calc R U . . .
H39B H 0.1346 0.7404 0.0223 0.069 Uiso 1 1 calc R U . . .
C14A C 0.4973(3) 0.3116(2) 0.8365(4) 0.0291(15) Uani 1 1 d D . . . .
H14A H 0.4598 0.3179 0.8257 0.035 Uiso 1 1 calc R U . . .
O2O O 0.5394(5) 0.4944(4) 0.9432(8) 0.114(5) Uani 1 1 d . . . . .
O2I O 0.4200(4) 0.4937(5) 0.2288(4) 0.103(4) Uani 1 1 d . . . . .
C27B C 0.7376(4) 0.4560(2) 0.3394(4) 0.0360(18) Uani 1 1 d . . . . .
C26B C 0.6828(4) 0.4568(2) 0.3066(5) 0.041(2) Uani 1 1 d . . . . .
C27A C 0.7400(3) 0.3472(2) 0.8576(3) 0.0273(15) Uani 1 1 d . . . . .
C25C C 0.2586(5) 0.5665(3) 0.1422(6) 0.052(3) Uani 1 1 d . . . . .
C33B C 0.9238(4) 0.5596(3) 0.6201(5) 0.046(2) Uani 1 1 d D . . . .
H33E H 0.9203 0.5410 0.5849 0.056 Uiso 1 1 calc R U . . .
H33F H 0.9302 0.5839 0.6042 0.056 Uiso 1 1 calc R U . . .
C34C C 0.4486(5) 0.7963(3) 0.2412(7) 0.059(3) Uani 1 1 d D . . . .
H34A H 0.4625 0.8109 0.2846 0.070 Uiso 1 1 calc R U . . .
H34B H 0.4785 0.7815 0.2423 0.070 Uiso 1 1 calc R U . . .
C30B C 0.9717(4) 0.4248(3) 0.6913(7) 0.060(3) Uani 1 1 d D . . . .
H30C H 0.9678 0.4478 0.7131 0.071 Uiso 1 1 calc R U . . .
H30D H 0.9745 0.4039 0.7223 0.071 Uiso 1 1 calc R U . . .
O9O O 0.5797(9) 0.5356(4) 0.1449(7) 0.140(7) Uani 1 1 d . . . . .
C44A C 0.8266(5) 0.2394(3) 1.0292(6) 0.062(3) Uani 1 1 d . . . . .
H44A H 0.8476 0.2186 1.0580 0.093 Uiso 1 1 calc R U . . .
H44B H 0.8195 0.2571 1.0579 0.093 Uiso 1 1 calc R U . . .
H44C H 0.7926 0.2302 0.9921 0.093 Uiso 1 1 calc R U . . .
C41A C 0.7753(4) 0.2817(2) 0.8887(4) 0.0344(17) Uani 1 1 d . . . . .
H41E H 0.7477 0.2767 0.9034 0.041 Uiso 1 1 calc R U . . .
H41F H 0.7811 0.2585 0.8689 0.041 Uiso 1 1 calc R U . . .
C18A C 0.5330(4) 0.4154(3) 0.8460(5) 0.050(3) Uani 1 1 d . . . . .
C14C C 0.4235(3) 0.7402(2) 0.2937(4) 0.0280(15) Uani 1 1 d . . . . .
H14C H 0.4403 0.7540 0.3388 0.034 Uiso 1 1 calc R U . . .
C3P C 0.4510(7) 0.3664(3) 0.3087(9) 0.079(4) Uani 1 1 d . . . . .
H3P1 H 0.4576 0.3586 0.2698 0.095 Uiso 1 1 calc R U . . .
H3P2 H 0.4592 0.3453 0.3410 0.095 Uiso 1 1 calc R U . . .
C40C C 0.1773(6) 0.7424(3) -0.0317(5) 0.063(3) Uani 1 1 d . . . . .
H40A H 0.1562 0.7629 -0.0614 0.095 Uiso 1 1 calc R U . . .
H40B H 0.2100 0.7522 0.0070 0.095 Uiso 1 1 calc R U . . .
H40C H 0.1868 0.7251 -0.0588 0.095 Uiso 1 1 calc R U . . .
C1Q C 0.6076(5) 0.5541(4) 0.4042(7) 0.064(3) Uani 1 1 d . . . . .
C4P C 0.4005(6) 0.3765(4) 0.2847(9) 0.085(4) Uani 1 1 d . . . . .
H4P1 H 0.3895 0.3746 0.3215 0.103 Uiso 1 1 calc R U . . .
H4P2 H 0.3767 0.3607 0.2451 0.103 Uiso 1 1 calc R U . . .
O8I O 0.3406(3) 0.5060(3) 0.2227(5) 0.072(2) Uani 1 1 d . . . . .
C37A C 0.6981(4) 0.3539(3) 1.0276(5) 0.047(2) Uani 1 1 d D . . . .
H37E H 0.6778 0.3563 1.0542 0.056 Uiso 1 1 calc R U . . .
H37F H 0.6915 0.3287 1.0072 0.056 Uiso 1 1 calc R U . . .
C42A C 0.8262(4) 0.2920(3) 0.9508(5) 0.049(2) Uani 1 1 d . . . . .
H42A H 0.8181 0.3100 0.9789 0.059 Uiso 1 1 calc R U . . .
H42B H 0.8499 0.3045 0.9352 0.059 Uiso 1 1 calc R U . . .
C38A C 0.7560(4) 0.3583(3) 1.0757(4) 0.052(2) Uani 1 1 d D . . . .
H38C H 0.7646 0.3851 1.0814 0.062 Uiso 1 1 calc R U . . .
H38D H 0.7764 0.3469 1.0540 0.062 Uiso 1 1 calc R U . . .
C17A C 0.5043(4) 0.3814(3) 0.8315(5) 0.043(2) Uani 1 1 d . . . . .
O12I O 0.6621(6) 0.3963(4) 0.5966(6) 0.105(4) Uani 1 1 d . . . . .
C31C C 0.5744(6) 0.7266(4) 0.1431(9) 0.080(4) Uani 1 1 d D . . . .
H31A H 0.5756 0.7122 0.1051 0.096 Uiso 1 1 calc R U . . .
H31B H 0.5904 0.7107 0.1851 0.096 Uiso 1 1 calc R U . . .
C1B C 0.8176(3) 0.4159(2) 0.4935(5) 0.0322(17) Uani 1 1 d . . . . .
H1B H 0.8461 0.4299 0.4935 0.039 Uiso 1 1 calc R U . . .
O11O O 0.6890(5) 0.2967(3) 0.3913(7) 0.098(4) Uani 1 1 d . . . . .
C23A C 0.7035(4) 0.3814(2) 0.9229(4) 0.0365(18) Uani 1 1 d . . . . .
N1Q N 0.6150(5) 0.4857(3) 0.4242(6) 0.076(3) Uani 1 1 d . . . . .
H1Q1 H 0.6033 0.4869 0.3776 0.092 Uiso 1 1 calc R U . . .
H1Q2 H 0.5875 0.4777 0.4315 0.092 Uiso 1 1 calc R U . . .
O10O O 0.5743(6) 0.4456(3) 0.1499(6) 0.097(4) Uani 1 1 d . . . . .
C30A C 0.5546(6) 0.1846(3) 0.7590(7) 0.062(3) Uani 1 1 d D . . . .
H30E H 0.5382 0.1719 0.7134 0.074 Uiso 1 1 calc R U . . .
H30F H 0.5262 0.1993 0.7622 0.074 Uiso 1 1 calc R U . . .
C43A C 0.8571(4) 0.2580(3) 0.9982(5) 0.049(2) Uani 1 1 d . . . . .
H43A H 0.8649 0.2398 0.9701 0.059 Uiso 1 1 calc R U . . .
H43B H 0.8918 0.2667 1.0359 0.059 Uiso 1 1 calc R U . . .
C3S C 0.3425(14) 0.1671(6) 0.4941(11) 0.165(14) Uani 1 1 d . . . . .
H3S1 H 0.3292 0.1415 0.4865 0.247 Uiso 1 1 calc R U . . .
H3S2 H 0.3817 0.1669 0.5196 0.247 Uiso 1 1 calc R U . . .
H3S3 H 0.3283 0.1804 0.5211 0.247 Uiso 1 1 calc R U . . .
C1P C 0.5465(5) 0.4045(4) 0.3630(6) 0.064(3) Uani 1 1 d . . . . .
C3Q C 0.6957(6) 0.5187(4) 0.4926(11) 0.115(8) Uani 1 1 d . . . . .
H3Q1 H 0.7097 0.5275 0.4612 0.138 Uiso 1 1 calc R U . . .
H3Q2 H 0.7118 0.5340 0.5353 0.138 Uiso 1 1 calc R U . . .
N1S N 0.3254(7) 0.1849(5) 0.4289(9) 0.108(5) Uani 1 1 d . . . . .
C34A C 0.4839(5) 0.2486(3) 0.8755(5) 0.048(2) Uani 1 1 d D . . . .
H34C H 0.4940 0.2327 0.8464 0.058 Uiso 1 1 calc R U . . .
H34D H 0.4458 0.2555 0.8476 0.058 Uiso 1 1 calc R U . . .
C34B C 0.9718(5) 0.5500(4) 0.6870(9) 0.084(5) Uani 1 1 d D . . . .
H34E H 0.9683 0.5624 0.7253 0.100 Uiso 1 1 calc R U . . .
H34F H 0.9716 0.5229 0.6943 0.100 Uiso 1 1 calc R U . . .
C1W C 0.387(3) 0.5109(18) 0.246(3) 0.250 Uiso 1 1 d . U . . .
C2Q C 0.6336(5) 0.5227(4) 0.4562(7) 0.071(3) Uani 1 1 d . . . . .
H2Q H 0.6226 0.5257 0.4934 0.086 Uiso 1 1 calc R U . . .
C5Q C 0.6617(8) 0.4596(5) 0.4576(11) 0.107(6) Uani 1 1 d . . . . .
H5Q1 H 0.6699 0.4487 0.4220 0.129 Uiso 1 1 calc R U . . .
H5Q2 H 0.6533 0.4393 0.4813 0.129 Uiso 1 1 calc R U . . .
C5W C 0.480(2) 0.5966(17) 0.322(3) 0.250 Uiso 1 1 d . U . . .
H5W1 H 0.5060 0.6022 0.3706 0.300 Uiso 1 1 calc R U . . .
H5W2 H 0.4938 0.6059 0.2908 0.300 Uiso 1 1 calc R U . . .
C1S C 0.3453(8) 0.2247(9) 0.4388(14) 0.134(9) Uani 1 1 d . . . . .
C36C C 0.4763(14) 0.8411(5) 0.174(2) 0.173(15) Uani 1 1 d D . . . .
H36A H 0.4624 0.8579 0.1338 0.260 Uiso 1 1 calc R U . . .
H36B H 0.4983 0.8551 0.2163 0.260 Uiso 1 1 calc R U . . .
H36C H 0.4982 0.8218 0.1677 0.260 Uiso 1 1 calc R U . . .
C6S C 0.6130(8) 0.8103(4) 0.3683(8) 0.086(5) Uani 1 1 d . . . . .
H6S1 H 0.6253 0.8361 0.3753 0.129 Uiso 1 1 calc R U . . .
H6S2 H 0.6316 0.7963 0.3474 0.129 Uiso 1 1 calc R U . . .
H6S3 H 0.5743 0.8095 0.3373 0.129 Uiso 1 1 calc R U . . .
C3W C 0.3845(7) 0.5854(4) 0.2637(8) 0.084(4) Uani 1 1 d . . . . .
H3W1 H 0.3757 0.5851 0.2141 0.100 Uiso 1 1 calc R U . . .
H3W2 H 0.3517 0.5913 0.2674 0.100 Uiso 1 1 calc R U . . .
C42C C 0.3230(8) 0.6226(6) -0.0785(9) 0.105(6) Uani 1 1 d D . . . .
H42C H 0.3624 0.6194 -0.0540 0.126 Uiso 1 1 calc R U . . .
H42D H 0.3077 0.5986 -0.1015 0.126 Uiso 1 1 calc R U . . .
C4Q C 0.7091(7) 0.4814(4) 0.5094(15) 0.117(8) Uani 1 1 d . . . . .
H4Q1 H 0.7157 0.4762 0.5573 0.141 Uiso 1 1 calc R U . . .
H4Q2 H 0.7418 0.4750 0.5057 0.141 Uiso 1 1 calc R U . . .
N1P N 0.4510(6) 0.4302(3) 0.3033(7) 0.082(3) Uani 1 1 d . . . . .
H1P1 H 0.4508 0.4486 0.3317 0.098 Uiso 1 1 calc R U . . .
H1P2 H 0.4648 0.4398 0.2765 0.098 Uiso 1 1 calc R U . . .
O3O O 0.8542(10) 0.4382(6) 0.8535(10) 0.179(10) Uani 1 1 d . . . . .
C2P C 0.4873(6) 0.4000(5) 0.3472(9) 0.092(5) Uani 1 1 d . . . . .
H2P H 0.4874 0.4017 0.3930 0.111 Uiso 1 1 calc R U . . .
C35C C 0.4273(10) 0.8222(6) 0.1796(18) 0.137(10) Uani 1 1 d D . . . .
H35A H 0.4049 0.8416 0.1852 0.165 Uiso 1 1 calc R U . . .
H35B H 0.4048 0.8082 0.1365 0.165 Uiso 1 1 calc R U . . .
C32B C 1.0727(17) 0.4088(16) 0.719(3) 0.250 Uiso 1 1 d D U . . .
H32A H 1.0959 0.4186 0.7003 0.375 Uiso 1 1 calc R U . . .
H32B H 1.0895 0.4129 0.7689 0.375 Uiso 1 1 calc R U . . .
H32C H 1.0673 0.3821 0.7090 0.375 Uiso 1 1 calc R U . . .
C5P C 0.3980(8) 0.4193(6) 0.2599(9) 0.093(5) Uani 1 1 d . . . . .
H5P1 H 0.3888 0.4210 0.2103 0.112 Uiso 1 1 calc R U . . .
H5P2 H 0.3722 0.4341 0.2685 0.112 Uiso 1 1 calc R U . . .
C32A C 0.532(2) 0.1359(16) 0.824(3) 0.250 Uiso 1 1 d D U . . .
H32D H 0.5464 0.1174 0.8611 0.375 Uiso 1 1 calc R U . . .
H32E H 0.5109 0.1543 0.8345 0.375 Uiso 1 1 calc R U . . .
H32F H 0.5081 0.1236 0.7798 0.375 Uiso 1 1 calc R U . . .
C4W C 0.4287(7) 0.6126(5) 0.3044(15) 0.136(11) Uani 1 1 d . . . . .
H4W1 H 0.4237 0.6353 0.2764 0.163 Uiso 1 1 calc R U . . .
H4W2 H 0.4273 0.6197 0.3474 0.163 Uiso 1 1 calc R U . . .
C35A C 0.4916(9) 0.2259(6) 0.9421(8) 0.102(6) Uani 1 1 d D . . . .
H35C H 0.5288 0.2167 0.9670 0.123 Uiso 1 1 calc R U . . .
H35D H 0.4857 0.2427 0.9738 0.123 Uiso 1 1 calc R U . . .
C42B C 0.8489(8) 0.3807(4) 0.3694(9) 0.085(5) Uani 1 1 d D . . . .
H42E H 0.8683 0.3758 0.4199 0.101 Uiso 1 1 calc R U . . .
H42F H 0.8216 0.3610 0.3477 0.101 Uiso 1 1 calc R U . . .
C40A C 0.7573(9) 0.3005(7) 1.1451(13) 0.147(12) Uani 1 1 d D . . . .
H40D H 0.7712 0.2917 1.1929 0.220 Uiso 1 1 calc R U . . .
H40E H 0.7181 0.2989 1.1213 0.220 Uiso 1 1 calc R U . . .
H40F H 0.7717 0.2850 1.1207 0.220 Uiso 1 1 calc R U . . .
C39A C 0.7747(8) 0.3417(6) 1.1455(9) 0.121(8) Uani 1 1 d D . . . .
H39E H 0.7608 0.3568 1.1714 0.145 Uiso 1 1 calc R U . . .
H39F H 0.8143 0.3430 1.1709 0.145 Uiso 1 1 calc R U . . .
C5S C 0.655(2) 0.8191(17) 0.492(3) 0.250 Uiso 1 1 d . U . . .
H5S1 H 0.6588 0.8434 0.4750 0.375 Uiso 1 1 calc R U . . .
H5S2 H 0.6354 0.8220 0.5193 0.375 Uiso 1 1 calc R U . . .
H5S3 H 0.6901 0.8084 0.5216 0.375 Uiso 1 1 calc R U . . .
C32C C 0.6100(10) 0.7589(7) 0.1568(11) 0.142(11) Uani 1 1 d D . . . .
H32G H 0.6462 0.7504 0.1684 0.212 Uiso 1 1 calc R U . . .
H32H H 0.5963 0.7747 0.1154 0.212 Uiso 1 1 calc R U . . .
H32I H 0.6112 0.7732 0.1958 0.212 Uiso 1 1 calc R U . . .
C36A C 0.452(2) 0.1925(13) 0.923(3) 0.250 Uiso 1 1 d D U . . .
H36D H 0.4583 0.1794 0.9654 0.375 Uiso 1 1 calc R U . . .
H36E H 0.4152 0.2016 0.8991 0.375 Uiso 1 1 calc R U . . .
H36F H 0.4584 0.1755 0.8923 0.375 Uiso 1 1 calc R U . . .
C44C C 0.336(2) 0.6370(16) -0.183(3) 0.250 Uiso 1 1 d D U . . .
H44D H 0.3275 0.6555 -0.2193 0.375 Uiso 1 1 calc R U . . .
H44E H 0.3749 0.6347 -0.1550 0.375 Uiso 1 1 calc R U . . .
H44F H 0.3207 0.6130 -0.2038 0.375 Uiso 1 1 calc R U . . .
C43C C 0.3108(11) 0.6498(10) -0.1334(12) 0.159(13) Uani 1 1 d D . . . .
H43C H 0.3258 0.6742 -0.1125 0.191 Uiso 1 1 calc R U . . .
H43D H 0.2715 0.6525 -0.1614 0.191 Uiso 1 1 calc R U . . .
C2S C 0.2909(9) 0.1691(6) 0.3560(11) 0.106(5) Uiso 1 1 d . . . . .
H2S1 H 0.2858 0.1881 0.3212 0.159 Uiso 1 1 calc R U . . .
H2S2 H 0.3089 0.1475 0.3490 0.159 Uiso 1 1 calc R U . . .
H2S3 H 0.2560 0.1616 0.3511 0.159 Uiso 1 1 calc R U . . .
C44B C 0.865(2) 0.3548(16) 0.268(3) 0.250 Uiso 1 1 d D U . . .
H44G H 0.8924 0.3547 0.2525 0.375 Uiso 1 1 calc R U . . .
H44H H 0.8572 0.3293 0.2759 0.375 Uiso 1 1 calc R U . . .
H44I H 0.8323 0.3664 0.2324 0.375 Uiso 1 1 calc R U . . .
C36B C 1.0702(13) 0.5502(9) 0.766(2) 0.24(3) Uani 1 1 d D . . . .
H36G H 1.1049 0.5570 0.7688 0.364 Uiso 1 1 calc R U . . .
H36H H 1.0649 0.5637 0.8009 0.364 Uiso 1 1 calc R U . . .
H36I H 1.0695 0.5234 0.7731 0.364 Uiso 1 1 calc R U . . .
C35B C 1.0247(15) 0.5604(17) 0.692(2) 0.250 Uiso 1 1 d D U . . .
H35E H 1.0255 0.5873 0.6842 0.300 Uiso 1 1 calc R U . . .
H35F H 1.0301 0.5470 0.6563 0.300 Uiso 1 1 calc R U . . .
C31A C 0.5760(10) 0.1548(5) 0.8178(14) 0.131(9) Uani 1 1 d D . . . .
H31C H 0.5972 0.1361 0.8079 0.157 Uiso 1 1 calc R U . . .
H31D H 0.6000 0.1668 0.8626 0.157 Uiso 1 1 calc R U . . .
C31B C 1.0226(5) 0.4270(6) 0.6863(13) 0.109(7) Uani 1 1 d D . . . .
H31E H 1.0106 0.4233 0.6362 0.131 Uiso 1 1 calc R U . . .
H31F H 1.0324 0.4536 0.6950 0.131 Uiso 1 1 calc R U . . .
C43B C 0.887(2) 0.3786(16) 0.341(3) 0.250 Uiso 1 1 d D U . . .
H43E H 0.9207 0.3670 0.3763 0.300 Uiso 1 1 calc R U . . .
H43F H 0.8958 0.4041 0.3328 0.300 Uiso 1 1 calc R U . . .
C38B C 0.8133(7) 0.5527(5) 0.2791(11) 0.048(5) Uani 0.50(3) 1 d D . P A -1
H38E H 0.7933 0.5292 0.2616 0.058 Uiso 0.50(3) 1 calc R U P A -1
H38F H 0.7908 0.5731 0.2491 0.058 Uiso 0.50(3) 1 calc R U P A -1
C38' C 0.8567(10) 0.5951(7) 0.3806(12) 0.066(7) Uani 0.50(3) 1 d D . P A 1
H38G H 0.8620 0.6013 0.4276 0.079 Uiso 0.50(3) 1 calc R U P A 1
H38H H 0.8924 0.5911 0.3835 0.079 Uiso 0.50(3) 1 calc R U P A 1
C40B C 0.846(4) 0.544(3) 0.192(3) 0.250 Uiso 0.50(3) 1 d D U P A -1
H40G H 0.8775 0.5427 0.1853 0.375 Uiso 0.50(3) 1 calc R U P A -1
H40H H 0.8254 0.5211 0.1772 0.375 Uiso 0.50(3) 1 calc R U P A -1
H40I H 0.8232 0.5650 0.1653 0.375 Uiso 0.50(3) 1 calc R U P A -1
C40' C 0.865(4) 0.661(2) 0.356(6) 0.250 Uiso 0.50(3) 1 d D U P A 1
H40J H 0.8478 0.6821 0.3250 0.375 Uiso 0.50(3) 1 calc R U P A 1
H40K H 0.8725 0.6678 0.4035 0.375 Uiso 0.50(3) 1 calc R U P A 1
H40L H 0.8994 0.6558 0.3562 0.375 Uiso 0.50(3) 1 calc R U P A 1
C39' C 0.829(4) 0.6269(18) 0.332(5) 0.250 Uiso 0.50(3) 1 d D U P A 1
H39C H 0.7944 0.6323 0.3313 0.300 Uiso 0.50(3) 1 calc R U P A 1
H39D H 0.8213 0.6202 0.2838 0.300 Uiso 0.50(3) 1 calc R U P A 1
C39B C 0.8642(11) 0.5509(11) 0.2741(18) 0.090(10) Uani 0.50(3) 1 d D . P A -1
H39G H 0.8869 0.5301 0.3024 0.108 Uiso 0.50(3) 1 calc R U P A -1
H39H H 0.8847 0.5743 0.2904 0.108 Uiso 0.50(3) 1 calc R U P A -1
C37' C 0.8232(4) 0.5594(2) 0.3548(6) 0.045(2) Uani 0.50(3) 1 d D . P A 1
H37G H 0.8451 0.5381 0.3823 0.054 Uiso 0.50(3) 1 calc R U P A 1
H37H H 0.8146 0.5551 0.3058 0.054 Uiso 0.50(3) 1 calc R U P A 1
Mg12 Mg 0.70548(13) 0.35205(10) 0.59460(15) 0.0479(8) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O5C Mg7 O7C 173.2(3) . 2_656
O5C Mg7 O8C 100.7(2) . 2_656
O7C Mg7 O8C 82.0(2) 2_656 2_656
O5C Mg7 O6C 82.3(2) . .
O7C Mg7 O6C 94.8(3) 2_656 .
O8C Mg7 O6C 176.2(3) 2_656 .
O5C Mg7 O7O 94.5(3) . .
O7C Mg7 O7O 91.5(3) 2_656 .
O8C Mg7 O7O 93.9(3) 2_656 .
O6C Mg7 O7O 88.2(3) . .
O5C Mg7 O7I 84.0(4) . .
O7C Mg7 O7I 90.1(5) 2_656 .
O8C Mg7 O7I 84.6(4) 2_656 .
O6C Mg7 O7I 93.4(4) . .
O7O Mg7 O7I 177.6(5) . .
O5C Mg7 C11C 26.7(2) . .
O7C Mg7 C11C 150.6(3) 2_656 .
O8C Mg7 C11C 127.3(3) 2_656 .
O6C Mg7 C11C 55.8(2) . .
O7O Mg7 C11C 89.4(3) . .
O7I Mg7 C11C 90.1(4) . .
O5C Mg7 C18C 126.8(3) . 2_656
O7C Mg7 C18C 55.6(2) 2_656 2_656
O8C Mg7 C18C 26.4(2) 2_656 2_656
O6C Mg7 C18C 150.2(3) . 2_656
O7O Mg7 C18C 94.8(3) . 2_656
O7I Mg7 C18C 84.6(4) . 2_656
C11C Mg7 C18C 153.5(3) . 2_656
O5C Mg7 C17C 155.3(2) . 2_656
O7C Mg7 C17C 27.1(2) 2_656 2_656
O8C Mg7 C17C 54.9(2) 2_656 2_656
O6C Mg7 C17C 121.9(2) . 2_656
O7O Mg7 C17C 91.6(3) . 2_656
O7I Mg7 C17C 89.1(4) . 2_656
C11C Mg7 C17C 177.5(3) . 2_656
C18C Mg7 C17C 28.6(2) 2_656 2_656
O5C Mg7 C12C 55.5(2) . .
O7C Mg7 C12C 121.8(2) 2_656 .
O8C Mg7 C12C 156.2(2) 2_656 .
O6C Mg7 C12C 27.0(2) . .
O7O Mg7 C12C 87.4(3) . .
O7I Mg7 C12C 93.2(4) . .
C11C Mg7 C12C 28.9(2) . .
C18C Mg7 C12C 176.5(3) 2_656 .
C17C Mg7 C12C 148.9(2) 2_656 .
O5A Mg1 O2A 99.9(3) . 2_656
O5A Mg1 O3A 176.3(3) . 2_656
O2A Mg1 O3A 83.3(2) 2_656 2_656
O5A Mg1 O4A 82.4(2) . .
O2A Mg1 O4A 174.6(3) 2_656 .
O3A Mg1 O4A 94.3(2) 2_656 .
O5A Mg1 O1O 93.0(3) . .
O2A Mg1 O1O 94.5(3) 2_656 .
O3A Mg1 O1O 88.8(3) 2_656 .
O4A Mg1 O1O 90.3(3) . .
O5A Mg1 O1I 86.8(3) . .
O2A Mg1 O1I 85.7(3) 2_656 .
O3A Mg1 O1I 91.4(3) 2_656 .
O4A Mg1 O1I 89.5(3) . .
O1O Mg1 O1I 179.8(3) . .
O5A Mg1 C4A 126.5(2) . 2_656
O2A Mg1 C4A 26.6(2) 2_656 2_656
O3A Mg1 C4A 56.73(19) 2_656 2_656
O4A Mg1 C4A 151.0(2) . 2_656
O1O Mg1 C4A 90.9(2) . 2_656
O1I Mg1 C4A 89.4(3) . 2_656
O5A Mg1 C11A 27.2(2) . .
O2A Mg1 C11A 126.8(3) 2_656 .
O3A Mg1 C11A 149.5(2) 2_656 .
O4A Mg1 C11A 55.2(2) . .
O1O Mg1 C11A 93.2(3) . .
O1I Mg1 C11A 86.5(3) . .
C4A Mg1 C11A 153.5(2) 2_656 .
O5A Mg1 C5A 156.2(3) . 2_656
O2A Mg1 C5A 56.4(2) 2_656 2_656
O3A Mg1 C5A 27.0(2) 2_656 2_656
O4A Mg1 C5A 121.3(2) . 2_656
O1O Mg1 C5A 88.8(3) . 2_656
O1I Mg1 C5A 91.4(3) . 2_656
C4A Mg1 C5A 29.8(2) 2_656 2_656
C11A Mg1 C5A 175.9(2) . 2_656
O5A Mg1 C10A 55.4(2) . .
O2A Mg1 C10A 154.9(3) 2_656 .
O3A Mg1 C10A 121.3(2) 2_656 .
O4A Mg1 C10A 27.0(2) . .
O1O Mg1 C10A 91.1(3) . .
O1I Mg1 C10A 88.7(3) . .
C4A Mg1 C10A 177.2(2) 2_656 .
C11A Mg1 C10A 28.3(2) . .
C5A Mg1 C10A 148.3(2) 2_656 .
O2 Mg9 O9I 99.1(4) . .
O2 Mg9 O3C 82.3(3) . .
O9I Mg9 O3C 99.2(4) . .
O2 Mg9 O11B 102.2(3) . .
O9I Mg9 O11B 88.6(4) . .
O3C Mg9 O11B 170.4(4) . .
O2 Mg9 O10B 169.4(3) . .
O9I Mg9 O10B 90.3(4) . .
O3C Mg9 O10B 91.5(3) . .
O11B Mg9 O10B 82.8(3) . .
O2 Mg9 O9O 89.4(6) . .
O9I Mg9 O9O 170.4(6) . .
O3C Mg9 O9O 86.4(4) . .
O11B Mg9 O9O 85.1(4) . .
O10B Mg9 O9O 81.6(6) . .
O2 Mg9 C25B 129.3(3) . .
O9I Mg9 C25B 90.0(4) . .
O3C Mg9 C25B 145.5(3) . .
O11B Mg9 C25B 27.8(3) . .
O10B Mg9 C25B 55.0(2) . .
O9O Mg9 C25B 81.1(5) . .
O2 Mg9 C4C 27.0(3) . .
O9I Mg9 C4C 105.5(4) . .
O3C Mg9 C4C 55.6(3) . .
O11B Mg9 C4C 127.8(3) . .
O10B Mg9 C4C 144.9(3) . .
O9O Mg9 C4C 84.2(6) . .
C25B Mg9 C4C 152.3(3) . .
O2 Mg9 C5C 55.9(3) . .
O9I Mg9 C5C 104.0(4) . .
O3C Mg9 C5C 26.4(3) . .
O11B Mg9 C5C 155.8(3) . .
O10B Mg9 C5C 117.1(3) . .
O9O Mg9 C5C 84.5(5) . .
C25B Mg9 C5C 164.4(3) . .
C4C Mg9 C5C 29.2(2) . .
O2 Mg9 C24B 157.1(3) . .
O9I Mg9 C24B 88.9(4) . .
O3C Mg9 C24B 117.8(3) . .
O11B Mg9 C24B 56.3(3) . .
O10B Mg9 C24B 26.5(2) . .
O9O Mg9 C24B 81.5(6) . .
C25B Mg9 C24B 28.6(2) . .
C4C Mg9 C24B 164.7(3) . .
C5C Mg9 C24B 142.7(3) . .
O8B Mg5 O7B 82.2(3) . .
O8B Mg5 O9C 177.3(3) . 2_656
O7B Mg5 O9C 95.7(3) . 2_656
O8B Mg5 O8C 100.8(3) . 2_656
O7B Mg5 O8C 176.8(3) . 2_656
O9C Mg5 O8C 81.2(2) 2_656 2_656
O8B Mg5 O5I 89.0(5) . .
O7B Mg5 O5I 95.4(5) . .
O9C Mg5 O5I 92.9(4) 2_656 .
O8C Mg5 O5I 85.9(5) 2_656 .
O8B Mg5 O5O 92.0(4) . .
O7B Mg5 O5O 89.3(4) . .
O9C Mg5 O5O 86.2(3) 2_656 .
O8C Mg5 O5O 89.4(4) 2_656 .
O5I Mg5 O5O 175.3(5) . .
O8B Mg5 C18B 26.7(2) . .
O7B Mg5 C18B 55.5(2) . .
O9C Mg5 C18B 151.3(3) 2_656 .
O8C Mg5 C18B 127.4(3) 2_656 .
O5I Mg5 C18B 91.0(5) . .
O5O Mg5 C18B 91.9(3) . .
O8B Mg5 C17B 55.1(3) . .
O7B Mg5 C17B 27.1(3) . .
O9C Mg5 C17B 122.8(3) 2_656 .
O8C Mg5 C17B 155.9(3) 2_656 .
O5I Mg5 C17B 93.9(5) . .
O5O Mg5 C17B 90.4(3) . .
C18B Mg5 C17B 28.5(3) . .
O8B Mg5 C18C 127.3(3) . 2_656
O7B Mg5 C18C 150.5(3) . 2_656
O9C Mg5 C18C 54.7(2) 2_656 2_656
O8C Mg5 C18C 26.6(2) 2_656 2_656
O5I Mg5 C18C 86.7(5) . 2_656
O5O Mg5 C18C 89.1(3) . 2_656
C18B Mg5 C18C 154.0(3) . 2_656
C17B Mg5 C18C 177.5(3) . 2_656
O8B Mg5 C19C 155.3(3) . 2_656
O7B Mg5 C19C 122.4(3) . 2_656
O9C Mg5 C19C 26.6(2) 2_656 2_656
O8C Mg5 C19C 54.6(2) 2_656 2_656
O5I Mg5 C19C 90.9(5) . 2_656
O5O Mg5 C19C 86.2(3) . 2_656
C18B Mg5 C19C 177.3(3) . 2_656
C17B Mg5 C19C 149.4(3) . 2_656
C18C Mg5 C19C 28.1(2) 2_656 2_656
O11A Mg8 O11C 103.5(3) 2_656 .
O11A Mg8 O10A 82.2(3) 2_656 2_656
O11C Mg8 O10A 172.4(4) . 2_656
O11A Mg8 O8I 93.1(4) 2_656 .
O11C Mg8 O8I 79.7(5) . .
O10A Mg8 O8I 105.3(4) 2_656 .
O11A Mg8 O12C 174.5(3) 2_656 .
O11C Mg8 O12C 82.0(3) . .
O10A Mg8 O12C 92.4(2) 2_656 .
O8I Mg8 O12C 87.7(4) . .
O11A Mg8 O8O 91.6(5) 2_656 .
O11C Mg8 O8O 88.4(5) . .
O10A Mg8 O8O 86.2(3) 2_656 .
O8I Mg8 O8O 168.0(5) . .
O12C Mg8 O8O 88.6(4) . .
O11A Mg8 C25C 129.3(3) 2_656 .
O11C Mg8 C25C 26.1(3) . .
O10A Mg8 C25C 148.5(3) 2_656 .
O8I Mg8 C25C 77.1(4) . .
O12C Mg8 C25C 56.2(3) . .
O8O Mg8 C25C 91.4(4) . .
O11A Mg8 C25A 26.7(3) 2_656 2_656
O11C Mg8 C25A 129.5(3) . 2_656
O10A Mg8 C25A 55.7(3) 2_656 2_656
O8I Mg8 C25A 102.6(4) . 2_656
O12C Mg8 C25A 147.9(3) . 2_656
O8O Mg8 C25A 86.4(4) . 2_656
C25C Mg8 C25A 155.6(3) . 2_656
O11A Mg8 C26C 158.4(3) 2_656 .
O11C Mg8 C26C 55.1(3) . .
O10A Mg8 C26C 119.4(3) 2_656 .
O8I Mg8 C26C 81.1(4) . .
O12C Mg8 C26C 27.0(3) . .
O8O Mg8 C26C 90.5(4) . .
C25C Mg8 C26C 29.1(3) . .
C25A Mg8 C26C 174.3(3) 2_656 .
O11A Mg8 C24A 56.1(3) 2_656 2_656
O11C Mg8 C24A 158.0(3) . 2_656
O10A Mg8 C24A 26.3(2) 2_656 2_656
O8I Mg8 C24A 107.1(4) . 2_656
O12C Mg8 C24A 118.5(3) . 2_656
O8O Mg8 C24A 84.6(4) . 2_656
C25C Mg8 C24A 173.6(3) . 2_656
C25A Mg8 C24A 29.4(3) 2_656 2_656
C26C Mg8 C24A 145.5(2) . 2_656
O5C Mg6 O8B 104.2(3) . .
O5C Mg6 O4C 82.6(2) . .
O8B Mg6 O4C 172.6(3) . .
O5C Mg6 O9B 173.2(3) . .
O8B Mg6 O9B 82.7(3) . .
O4C Mg6 O9B 90.5(2) . .
O5C Mg6 O6I 93.7(3) . .
O8B Mg6 O6I 80.9(4) . .
O4C Mg6 O6I 101.8(4) . .
O9B Mg6 O6I 87.7(3) . .
O5C Mg6 O6O 91.7(3) . .
O8B Mg6 O6O 90.9(4) . .
O4C Mg6 O6O 86.0(3) . .
O9B Mg6 O6O 87.8(3) . .
O6I Mg6 O6O 171.0(5) . .
O5C Mg6 C11C 26.6(2) . .
O8B Mg6 C11C 130.5(3) . .
O4C Mg6 C11C 56.1(2) . .
O9B Mg6 C11C 146.5(3) . .
O6I Mg6 C11C 100.7(4) . .
O6O Mg6 C11C 87.3(3) . .
O5C Mg6 C18B 130.5(3) . .
O8B Mg6 C18B 26.5(2) . .
O4C Mg6 C18B 146.8(3) . .
O9B Mg6 C18B 56.3(2) . .
O6I Mg6 C18B 79.1(4) . .
O6O Mg6 C18B 91.9(3) . .
C11C Mg6 C18B 157.0(3) . .
O5C Mg6 C19B 159.5(3) . .
O8B Mg6 C19B 55.4(2) . .
O4C Mg6 C19B 117.9(3) . .
O9B Mg6 C19B 27.4(2) . .
O6I Mg6 C19B 82.0(3) . .
O6O Mg6 C19B 90.4(3) . .
C11C Mg6 C19B 173.7(3) . .
C18B Mg6 C19B 28.9(2) . .
O11A Mg3 O4B 168.8(5) . .
O11A Mg3 O5B 100.1(3) . .
O4B Mg3 O5B 82.7(3) . .
O11A Mg3 O12A 83.9(3) . .
O4B Mg3 O12A 91.4(3) . .
O5B Mg3 O12A 168.4(5) . .
O11A Mg3 O3O 85.3(6) . .
O4B Mg3 O3O 84.0(6) . .
O5B Mg3 O3O 85.7(6) . .
O12A Mg3 O3O 83.7(6) . .
O11A Mg3 C25A 27.4(2) . .
O4B Mg3 C25A 147.0(3) . .
O5B Mg3 C25A 127.1(3) . .
O12A Mg3 C25A 56.5(2) . .
O3O Mg3 C25A 84.5(5) . .
O11A Mg3 C11B 126.1(3) . .
O4B Mg3 C11B 56.3(2) . .
O5B Mg3 C11B 26.4(3) . .
O12A Mg3 C11B 146.7(3) . .
O3O Mg3 C11B 84.8(5) . .
C25A Mg3 C11B 152.4(3) . .
O11A Mg3 C26A 56.7(3) . .
O4B Mg3 C26A 118.3(3) . .
O5B Mg3 C26A 155.0(3) . .
O12A Mg3 C26A 27.2(3) . .
O3O Mg3 C26A 83.4(5) . .
C25A Mg3 C26A 29.3(2) . .
C11B Mg3 C26A 167.6(4) . .
O11A Mg3 C10B 154.6(3) . .
O4B Mg3 C10B 26.6(2) . .
O5B Mg3 C10B 56.1(2) . .
O12A Mg3 C10B 117.8(3) . .
O3O Mg3 C10B 84.2(5) . .
C25A Mg3 C10B 167.9(4) . .
C11B Mg3 C10B 29.7(2) . .
C26A Mg3 C10B 144.1(3) . .
O2B Mg11 O5A 99.7(3) . 2_656
O2B Mg11 O1B 84.2(3) . .
O5A Mg11 O1B 171.8(4) 2_656 .
O2B Mg11 O6A 175.4(3) . 2_656
O5A Mg11 O6A 83.8(3) 2_656 2_656
O1B Mg11 O6A 92.0(3) . 2_656
O2B Mg11 O11I 95.9(3) . .
O5A Mg11 O11I 80.6(3) 2_656 .
O1B Mg11 O11I 106.4(3) . .
O6A Mg11 O11I 87.6(3) 2_656 .
O2B Mg11 O11O 90.8(4) . .
O5A Mg11 O11O 89.7(4) 2_656 .
O1B Mg11 O11O 83.0(4) . .
O6A Mg11 O11O 86.2(4) 2_656 .
O11I Mg11 O11O 169.0(4) . .
O2B Mg11 C4B 28.2(3) . .
O5A Mg11 C4B 127.3(3) 2_656 .
O1B Mg11 C4B 56.1(3) . .
O6A Mg11 C4B 147.8(3) 2_656 .
O11I Mg11 C4B 104.1(3) . .
O11O Mg11 C4B 85.9(4) . .
O2B Mg11 C12A 156.1(3) . 2_656
O5A Mg11 C12A 56.4(2) 2_656 2_656
O1B Mg11 C12A 119.4(3) . 2_656
O6A Mg11 C12A 27.5(2) 2_656 2_656
O11I Mg11 C12A 81.6(3) . 2_656
O11O Mg11 C12A 88.7(4) . 2_656
C4B Mg11 C12A 173.4(3) . 2_656
O2B Mg11 C11A 127.3(3) . 2_656
O5A Mg11 C11A 27.7(2) 2_656 2_656
O1B Mg11 C11A 148.2(3) . 2_656
O6A Mg11 C11A 56.3(2) 2_656 2_656
O11I Mg11 C11A 77.7(3) . 2_656
O11O Mg11 C11A 91.2(4) . 2_656
C4B Mg11 C11A 155.0(3) . 2_656
C12A Mg11 C11A 28.8(2) 2_656 2_656
O2B Mg11 C3B 57.2(2) . .
O5A Mg11 C3B 155.4(3) 2_656 .
O1B Mg11 C3B 27.1(2) . .
O6A Mg11 C3B 118.9(3) 2_656 .
O11I Mg11 C3B 108.0(3) . .
O11O Mg11 C3B 83.0(4) . .
C4B Mg11 C3B 29.1(3) . .
C12A Mg11 C3B 146.2(3) 2_656 .
C11A Mg11 C3B 172.9(3) 2_656 .
O2 Mg2 O8A 101.8(3) 2_656 .
O2 Mg2 O1C 82.7(3) 2_656 2_656
O8A Mg2 O1C 174.8(4) . 2_656
O2 Mg2 O9A 174.9(4) 2_656 .
O8A Mg2 O9A 82.3(3) . .
O1C Mg2 O9A 93.3(3) 2_656 .
O2 Mg2 O2O 90.5(4) 2_656 .
O8A Mg2 O2O 91.0(7) . .
O1C Mg2 O2O 86.5(5) 2_656 .
O9A Mg2 O2O 92.4(4) . .
O2 Mg2 O2I 85.8(5) 2_656 2_656
O8A Mg2 O2I 95.3(7) . 2_656
O1C Mg2 O2I 87.5(4) 2_656 2_656
O9A Mg2 O2I 90.9(5) . 2_656
O2O Mg2 O2I 173.2(6) . 2_656
O2 Mg2 C4C 27.7(3) 2_656 2_656
O8A Mg2 C4C 128.2(3) . 2_656
O1C Mg2 C4C 55.9(3) 2_656 2_656
O9A Mg2 C4C 148.9(3) . 2_656
O2O Mg2 C4C 82.6(4) . 2_656
O2I Mg2 C4C 91.6(5) 2_656 2_656
O2 Mg2 C18A 128.7(3) 2_656 .
O8A Mg2 C18A 26.9(3) . .
O1C Mg2 C18A 148.5(3) 2_656 .
O9A Mg2 C18A 55.5(3) . .
O2O Mg2 C18A 90.4(5) . .
O2I Mg2 C18A 96.4(5) 2_656 .
C4C Mg2 C18A 154.4(3) 2_656 .
O2 Mg2 C19A 157.7(3) 2_656 .
O8A Mg2 C19A 55.9(3) . .
O1C Mg2 C19A 119.5(3) 2_656 .
O9A Mg2 C19A 26.6(3) . .
O2O Mg2 C19A 89.7(4) . .
O2I Mg2 C19A 95.9(5) 2_656 .
C4C Mg2 C19A 171.2(3) 2_656 .
C18A Mg2 C19A 29.0(3) . .
O2 Mg2 C3C 55.9(3) 2_656 2_656
O8A Mg2 C3C 156.8(4) . 2_656
O1C Mg2 C3C 27.1(3) 2_656 2_656
O9A Mg2 C3C 120.3(3) . 2_656
O2O Mg2 C3C 83.5(4) . 2_656
O2I Mg2 C3C 89.8(5) 2_656 2_656
C4C Mg2 C3C 28.8(3) 2_656 2_656
C18A Mg2 C3C 172.5(3) . 2_656
C19A Mg2 C3C 146.1(3) . 2_656
O5B Mg4 O11C 101.4(3) . 2_656
O5B Mg4 O6B 82.2(3) . .
O11C Mg4 O6B 176.3(4) 2_656 .
O5B Mg4 O10C 174.6(5) . 2_656
O11C Mg4 O10C 80.1(3) 2_656 2_656
O6B Mg4 O10C 96.5(3) . 2_656
O5B Mg4 O4O 93.2(5) . .
O11C Mg4 O4O 89.9(5) 2_656 .
O6B Mg4 O4O 88.7(4) . .
O10C Mg4 O4O 92.0(4) 2_656 .
O5B Mg4 O4I 84.4(5) . .
O11C Mg4 O4I 89.5(5) 2_656 .
O6B Mg4 O4I 92.0(4) . .
O10C Mg4 O4I 90.3(4) 2_656 .
O4O Mg4 O4I 177.4(5) . .
O5B Mg4 C11B 26.7(3) . .
O11C Mg4 C11B 127.6(3) 2_656 .
O6B Mg4 C11B 55.8(3) . .
O10C Mg4 C11B 152.4(3) 2_656 .
O4O Mg4 C11B 87.9(4) . .
O4I Mg4 C11B 90.5(4) . .
O5B Mg4 C25C 126.5(3) . 2_656
O11C Mg4 C25C 25.6(3) 2_656 2_656
O6B Mg4 C25C 151.1(3) . 2_656
O10C Mg4 C25C 54.6(3) 2_656 2_656
O4O Mg4 C25C 92.8(4) . 2_656
O4I Mg4 C25C 87.7(4) . 2_656
C11B Mg4 C25C 153.0(3) . 2_656
O5B Mg4 C12B 55.3(3) . .
O11C Mg4 C12B 155.8(3) 2_656 .
O6B Mg4 C12B 27.4(3) . .
O10C Mg4 C12B 123.8(3) 2_656 .
O4O Mg4 C12B 85.6(4) . .
O4I Mg4 C12B 93.9(3) . .
C11B Mg4 C12B 28.7(3) . .
C25C Mg4 C12B 177.7(4) 2_656 .
O11B Mg10 O8A 102.8(3) . 2_656
O11B Mg10 O7A 172.8(4) . 2_656
O8A Mg10 O7A 82.8(3) 2_656 2_656
O11B Mg10 O10O 86.7(5) . .
O8A Mg10 O10O 83.0(7) 2_656 .
O7A Mg10 O10O 89.6(5) 2_656 .
O11B Mg10 O12B 81.6(3) . .
O8A Mg10 O12B 172.0(5) 2_656 .
O7A Mg10 O12B 92.3(3) 2_656 .
O10O Mg10 O12B 90.6(5) . .
O11B Mg10 O10I 95.9(4) . .
O8A Mg10 O10I 90.2(6) 2_656 .
O7A Mg10 O10I 88.5(3) 2_656 .
O10O Mg10 O10I 173.1(5) . .
O12B Mg10 O10I 96.1(4) . .
O11B Mg10 C18A 129.2(3) . 2_656
O8A Mg10 C18A 26.5(3) 2_656 2_656
O7A Mg10 C18A 56.4(3) 2_656 2_656
O10O Mg10 C18A 83.8(5) . 2_656
O12B Mg10 C18A 148.1(3) . 2_656
O10I Mg10 C18A 89.6(4) . 2_656
O11B Mg10 C25B 26.1(3) . .
O8A Mg10 C25B 127.6(3) 2_656 .
O7A Mg10 C25B 147.2(3) 2_656 .
O10O Mg10 C25B 83.5(5) . .
O12B Mg10 C25B 55.9(3) . .
O10I Mg10 C25B 101.7(3) . .
C18A Mg10 C25B 152.8(3) 2_656 .
O11B Mg10 C17A 158.0(3) . 2_656
O8A Mg10 C17A 55.7(3) 2_656 2_656
O7A Mg10 C17A 27.1(3) 2_656 2_656
O10O Mg10 C17A 85.6(5) . 2_656
O12B Mg10 C17A 119.1(3) . 2_656
O10I Mg10 C17A 89.7(3) . 2_656
C18A Mg10 C17A 29.3(3) 2_656 2_656
C25B Mg10 C17A 167.8(3) . 2_656
O11B Mg10 C26B 54.8(3) . .
O8A Mg10 C26B 155.4(4) 2_656 .
O7A Mg10 C26B 118.8(3) 2_656 .
O10O Mg10 C26B 85.4(5) . .
O12B Mg10 C26B 27.1(2) . .
O10I Mg10 C26B 101.3(4) . .
C18A Mg10 C26B 168.2(4) 2_656 .
C25B Mg10 C26B 28.9(3) . .
C17A Mg10 C26B 144.6(3) 2_656 .
C10C O4C Mg6 113.3(4) . .
C10A O4A Mg1 109.9(5) . .
C17C O7C Mg7 110.7(5) . 2_656
C18C O8C Mg7 110.7(5) . 2_656
C18C O8C Mg5 110.0(5) . 2_656
Mg7 O8C Mg5 138.6(3) 2_656 2_656
C24A O10A Mg8 112.0(5) . 2_656
C17B O7B Mg5 109.8(5) . .
C19B O9B Mg6 109.7(5) . .
C24B O10B Mg9 110.5(5) . .
C1S O1O Mg1 116.5(15) . .
C3C O1C Mg2 110.7(6) . 2_656
C3A O1A Mg12 110.0(4) . .
C4B O2B Mg11 108.6(5) . .
C4B O2B Mg12 109.9(5) . .
Mg11 O2B Mg12 140.1(4) . .
C11C O5C Mg6 111.5(5) . .
C11C O5C Mg7 110.2(5) . .
Mg6 O5C Mg7 137.5(3) . .
C5A O3A Mg1 110.0(4) . 2_656
C11A O5A Mg1 111.0(5) . .
C11A O5A Mg11 108.9(5) . 2_656
Mg1 O5A Mg11 138.2(3) . 2_656
C24C O10C Mg4 114.1(5) . 2_656
C12B O6B Mg4 109.3(5) . .
C10B O4B Mg3 112.8(5) . .
C6A C7A C9A 109.5(6) . .
C6A C7A C29A 115.5(7) . .
C9A C7A C29A 111.8(6) . .
C6A C7A H7A 106.5 . .
C9A C7A H7A 106.5 . .
C29A C7A H7A 106.5 . .
C19C O9C Mg5 111.5(5) . 2_656
C5B O3B Mg12 109.9(4) . .
C17A O7A Mg10 111.1(5) . 2_656
C3B O1B Mg11 110.8(5) . .
C26C C27C C22C 118.1(8) . .
C26C C27C C28C 121.3(8) . .
C22C C27C C28C 120.6(7) . .
C12C O6C Mg7 110.0(5) . .
C16B C15B C20B 123.0(8) . .
C16B C15B H15B 118.5 . .
C20B C15B H15B 118.5 . .
C26A O12A Mg3 109.4(5) . .
C4A O2A Mg12 110.5(5) . .
C4A O2A Mg1 108.9(5) . 2_656
Mg12 O2A Mg1 139.0(3) . 2_656
C5C O3C Mg9 110.8(5) . .
C25C O11C Mg8 110.6(6) . .
C25C O11C Mg4 112.1(6) . 2_656
Mg8 O11C Mg4 134.7(4) . 2_656
C38C C37C C21C 112.3(6) . .
C38C C37C H37A 109.2 . .
C21C C37C H37A 109.2 . .
C38C C37C H37B 109.2 . .
C21C C37C H37B 109.2 . .
H37A C37C H37B 107.9 . .
C13C C8C C9C 122.2(7) . .
C13C C8C H8C 118.9 . .
C9C C8C H8C 118.9 . .
C12A O6A Mg11 107.9(5) . 2_656
C24C C23C C22C 118.0(8) . .
C24C C23C C21C 121.0(8) . .
C22C C23C C21C 120.9(7) . .
C10C C9C C8C 119.7(7) . .
C10C C9C C7C 119.2(7) . .
C8C C9C C7C 120.9(7) . .
O9C C19C C18C 116.3(7) . .
O9C C19C C20C 122.8(7) . .
C18C C19C C20C 120.9(8) . .
O9C C19C Mg5 41.9(3) . 2_656
C18C C19C Mg5 74.5(5) . 2_656
C20C C19C Mg5 164.6(6) . 2_656
O8C C18C C19C 120.6(8) . .
O8C C18C C17C 119.2(7) . .
C19C C18C C17C 119.9(7) . .
O8C C18C Mg5 43.4(4) . 2_656
C19C C18C Mg5 77.4(5) . 2_656
C17C C18C Mg5 162.6(5) . 2_656
O8C C18C Mg7 42.9(4) . 2_656
C19C C18C Mg7 163.4(6) . 2_656
C17C C18C Mg7 76.6(4) . 2_656
Mg5 C18C Mg7 86.1(2) 2_656 2_656
C15B C16B C17B 117.1(8) . .
C15B C16B C14B 124.2(8) . .
C17B C16B C14B 118.7(8) . .
O3C C5C C4C 116.8(7) . .
O3C C5C C6C 125.3(7) . .
C4C C5C C6C 117.8(8) . .
O3C C5C Mg9 42.7(4) . .
C4C C5C Mg9 74.1(5) . .
C6C C5C Mg9 167.8(6) . .
C18B O8B Mg6 111.4(5) . .
C18B O8B Mg5 110.6(5) . .
Mg6 O8B Mg5 137.0(3) . .
C25B O11B Mg10 113.8(6) . .
C25B O11B Mg9 107.1(6) . .
Mg10 O11B Mg9 137.2(4) . .
O7C C17C C18C 116.6(6) . .
O7C C17C C16C 123.1(7) . .
C18C C17C C16C 120.1(6) . .
O7C C17C Mg7 42.2(3) . 2_656
C18C C17C Mg7 74.8(4) . 2_656
C16C C17C Mg7 165.1(5) . 2_656
C25A O11A Mg3 110.1(5) . .
C25A O11A Mg8 110.7(5) . 2_656
Mg3 O11A Mg8 139.1(3) . 2_656
C1C C6C C5C 120.7(7) . .
C1C C6C C7C 124.0(7) . .
C5C C6C C7C 115.2(8) . .
C4S O7O Mg7 124.6(6) . .
C19A O9A Mg2 109.3(5) . .
C6C C7C C29C 112.7(7) . .
C6C C7C C9C 108.1(6) . .
C29C C7C C9C 113.4(7) . .
C6C C7C H7C 107.5 . .
C29C C7C H7C 107.5 . .
C9C C7C H7C 107.5 . .
C26B O12B Mg10 110.8(5) . .
C24B C23B C22B 116.6(7) . .
C24B C23B C21B 118.8(7) . .
C22B C23B C21B 124.5(8) . .
C23C C21C C20C 110.1(6) . .
C23C C21C C37C 113.8(6) . .
C20C C21C C37C 112.6(6) . .
C23C C21C H21C 106.6 . .
C20C C21C H21C 106.6 . .
C37C C21C H21C 106.6 . .
C9C C10C O4C 127.5(7) . .
C9C C10C C11C 121.6(7) . .
O4C C10C C11C 110.8(6) . .
C19B C20B C15B 118.4(7) . .
C19B C20B C21B 120.4(7) . .
C15B C20B C21B 121.0(7) . .
C10A C9A C8A 117.1(7) . .
C10A C9A C7A 120.9(7) . .
C8A C9A C7A 121.9(6) . .
C15C C16C C17C 117.7(7) . .
C15C C16C C14C 123.2(6) . .
C17C C16C C14C 118.8(6) . .
C11A C10A O4A 115.8(6) . .
C11A C10A C9A 122.3(7) . .
O4A C10A C9A 121.9(7) . .
C11A C10A Mg1 72.8(4) . .
O4A C10A Mg1 43.1(3) . .
C9A C10A Mg1 164.9(6) . .
C1Q O6I Mg6 139.6(9) . .
C27C C22C C23C 121.9(7) . .
C27C C22C H22C 119.1 . .
C23C C22C H22C 119.1 . .
O10B C24B C25B 115.4(8) . .
O10B C24B C23B 124.0(7) . .
C25B C24B C23B 120.6(8) . .
O10B C24B Mg9 43.0(4) . .
C25B C24B Mg9 72.6(5) . .
C23B C24B Mg9 166.6(6) . .
C1Q O9I Mg9 145.4(9) . .
C11B O5B Mg4 109.6(6) . .
C11B O5B Mg3 110.0(6) . .
Mg4 O5B Mg3 140.2(3) . .
C41B C28B C2B 111.3(7) . .
C41B C28B C27B 114.2(7) . .
C2B C28B C27B 107.3(5) . .
C41B C28B H28B 107.9 . .
C2B C28B H28B 107.9 . .
C27B C28B H28B 107.9 . .
C26C O12C Mg8 109.0(5) . .
C3A C2A C1A 116.0(7) . .
C3A C2A C28A 120.9(7) . .
C1A C2A C28A 123.0(7) . .
C18A O8A Mg10 111.8(6) . 2_656
C18A O8A Mg2 109.5(6) . .
Mg10 O8A Mg2 138.4(4) 2_656 .
O11A C25A C26A 120.4(8) . .
O11A C25A C24A 119.5(7) . .
C26A C25A C24A 120.1(7) . .
O11A C25A Mg3 42.5(4) . .
C26A C25A Mg3 77.9(5) . .
C24A C25A Mg3 161.6(6) . .
O11A C25A Mg8 42.6(4) . 2_656
C26A C25A Mg8 162.4(6) . 2_656
C24A C25A Mg8 77.2(4) . 2_656
Mg3 C25A Mg8 85.1(2) . 2_656
C20C C15C C16C 122.2(6) . .
C20C C15C H15C 118.9 . .
C16C C15C H15C 118.9 . .
O9B C19B C20B 123.4(7) . .
O9B C19B C18B 116.3(7) . .
C20B C19B C18B 120.3(8) . .
O9B C19B Mg6 43.0(3) . .
C20B C19B Mg6 166.2(6) . .
C18B C19B Mg6 73.4(5) . .
C20A C15A C16A 123.5(7) . .
C20A C15A H15A 118.3 . .
C16A C15A H15A 118.3 . .
C1P O10I Mg10 141.1(8) . .
C6B C5B O3B 125.4(6) . .
C6B C5B C4B 120.1(8) . .
O3B C5B C4B 114.5(7) . .
C2A C28A C41A 114.3(6) . .
C2A C28A C27A 108.3(6) . .
C41A C28A C27A 112.1(6) . .
C2A C28A H28A 107.3 . .
C41A C28A H28A 107.3 . .
C27A C28A H28A 107.3 . .
C16B C14B C13B 110.9(7) . .
C16B C14B C33B 112.5(8) . .
C13B C14B C33B 110.0(7) . .
C16B C14B H14B 107.7 . .
C13B C14B H14B 107.7 . .
C33B C14B H14B 107.7 . .
C2C C28C C41C 112.1(7) . .
C2C C28C C27C 110.9(7) . .
C41C C28C C27C 113.7(7) . .
C2C C28C H28C 106.5 . .
C41C C28C H28C 106.5 . .
C27C C28C H28C 106.5 . .
C42C C41C C28C 113.8(10) . .
C42C C41C H41A 108.8 . .
C28C C41C H41A 108.8 . .
C42C C41C H41B 108.8 . .
C28C C41C H41B 108.8 . .
H41A C41C H41B 107.7 . .
C31C C30C C29C 117.5(10) . .
C31C C30C H30A 107.9 . .
C29C C30C H30A 107.9 . .
C31C C30C H30B 107.9 . .
C29C C30C H30B 107.9 . .
H30A C30C H30B 107.2 . .
O7B C17B C18B 117.7(7) . .
O7B C17B C16B 121.8(8) . .
C18B C17B C16B 120.5(8) . .
O7B C17B Mg5 43.1(4) . .
C18B C17B Mg5 74.6(5) . .
C16B C17B Mg5 164.9(7) . .
O5A C11A C12A 118.2(7) . .
O5A C11A C10A 120.7(7) . .
C12A C11A C10A 121.1(7) . .
O5A C11A Mg11 43.3(4) . 2_656
C12A C11A Mg11 75.3(5) . 2_656
C10A C11A Mg11 162.7(5) . 2_656
O5A C11A Mg1 41.8(3) . .
C12A C11A Mg1 159.8(6) . .
C10A C11A Mg1 78.9(4) . .
Mg11 C11A Mg1 84.5(2) 2_656 .
C5A C6A C1A 118.5(7) . .
C5A C6A C7A 119.8(7) . .
C1A C6A C7A 121.7(7) . .
C4C O2 Mg2 108.3(6) . 2_656
C4C O2 Mg9 110.1(6) . .
Mg2 O2 Mg9 136.4(4) 2_656 .
O12A C26A C25A 116.1(7) . .
O12A C26A C27A 124.4(7) . .
C25A C26A C27A 119.4(7) . .
O12A C26A Mg3 43.4(3) . .
C25A C26A Mg3 72.7(5) . .
C27A C26A Mg3 167.6(6) . .
O6C C12C C13C 123.3(6) . .
O6C C12C C11C 115.8(6) . .
C13C C12C C11C 120.9(6) . .
O6C C12C Mg7 43.0(3) . .
C13C C12C Mg7 165.2(5) . .
C11C C12C Mg7 72.9(4) . .
C6A C1A C2A 123.9(7) . .
C6A C1A H1A 118.0 . .
C2A C1A H1A 118.0 . .
C15A C20A C19A 117.2(7) . .
C15A C20A C21A 124.2(7) . .
C19A C20A C21A 118.5(7) . .
O8B C18B C17B 119.7(7) . .
O8B C18B C19B 119.7(7) . .
C17B C18B C19B 120.6(7) . .
O8B C18B Mg5 42.8(3) . .
C17B C18B Mg5 76.9(5) . .
C19B C18B Mg5 162.1(6) . .
O8B C18B Mg6 42.1(3) . .
C17B C18B Mg6 161.0(6) . .
C19B C18B Mg6 77.7(5) . .
Mg5 C18B Mg6 84.6(2) . .
C1C C2C C3C 116.8(8) . .
C1C C2C C28C 124.1(7) . .
C3C C2C C28C 118.5(8) . .
C8C C13C C12C 117.8(7) . .
C8C C13C C14C 121.2(7) . .
C12C C13C C14C 121.0(7) . .
O1A C3A C2A 122.9(7) . .
O1A C3A C4A 115.1(6) . .
C2A C3A C4A 122.0(6) . .
O1A C3A Mg12 43.0(3) . .
C2A C3A Mg12 164.5(5) . .
C4A C3A Mg12 72.6(4) . .
C15C C20C C19C 119.2(7) . .
C15C C20C C21C 121.3(6) . .
C19C C20C C21C 119.6(7) . .
C4S N2S C6S 120.6(10) . .
C4S N2S C5S 126(3) . .
C6S N2S C5S 113(3) . .
O10A C24A C25A 115.0(7) . .
O10A C24A C23A 124.9(8) . .
C25A C24A C23A 120.1(7) . .
O10A C24A Mg8 41.7(4) . 2_656
C25A C24A Mg8 73.4(4) . 2_656
C23A C24A Mg8 165.6(6) . 2_656
C6C C1C C2C 123.1(7) . .
C6C C1C H1C 118.4 . .
C2C C1C H1C 118.4 . .
C23A C21A C20A 109.1(6) . .
C23A C21A C37A 113.6(7) . .
C20A C21A C37A 113.4(7) . .
C23A C21A H21A 106.7 . .
C20A C21A H21A 106.7 . .
C37A C21A H21A 106.7 . .
C14C C33C C34C 113.2(8) . .
C14C C33C H33A 108.9 . .
C34C C33C H33A 108.9 . .
C14C C33C H33B 108.9 . .
C34C C33C H33B 108.9 . .
H33A C33C H33B 107.8 . .
C10B C9B C8B 119.5(7) . .
C10B C9B C7B 121.2(7) . .
C8B C9B C7B 119.3(8) . .
C30A C29A C7A 113.9(8) . .
C30A C29A H29A 108.8 . .
C7A C29A H29A 108.8 . .
C30A C29A H29B 108.8 . .
C7A C29A H29B 108.8 . .
H29A C29A H29B 107.7 . .
C39C C38C C37C 112.8(8) . .
C39C C38C H38A 109.0 . .
C37C C38C H38A 109.0 . .
C39C C38C H38B 109.0 . .
C37C C38C H38B 109.0 . .
H38A C38C H38B 107.8 . .
O1B C3B C4B 115.3(7) . .
O1B C3B C2B 122.8(7) . .
C4B C3B C2B 121.9(7) . .
O1B C3B Mg11 42.1(3) . .
C4B C3B Mg11 73.2(5) . .
C2B C3B Mg11 164.8(6) . .
C6A C5A O3A 123.2(7) . .
C6A C5A C4A 121.0(7) . .
O3A C5A C4A 115.5(7) . .
C6A C5A Mg1 164.6(6) . 2_656
O3A C5A Mg1 43.0(3) . 2_656
C4A C5A Mg1 72.6(4) . 2_656
O6A C12A C11A 120.4(7) . .
O6A C12A C13A 120.6(7) . .
C11A C12A C13A 119.0(7) . .
O6A C12A Mg11 44.6(4) . 2_656
C11A C12A Mg11 75.8(5) . 2_656
C13A C12A Mg11 165.0(5) . 2_656
C23C C24C O10C 125.7(8) . .
C23C C24C C25C 122.7(8) . .
O10C C24C C25C 111.5(8) . .
C28B C41B C42B 115.2(10) . .
C28B C41B H41C 108.5 . .
C42B C41B H41C 108.5 . .
C28B C41B H41D 108.5 . .
C42B C41B H41D 108.5 . .
H41C C41B H41D 107.5 . .
O11B C25B C24B 123.8(8) . .
O11B C25B C26B 116.8(8) . .
C24B C25B C26B 119.4(7) . .
O11B C25B Mg9 45.1(4) . .
C24B C25B Mg9 78.9(5) . .
C26B C25B Mg9 161.6(6) . .
O11B C25B Mg10 40.1(4) . .
C24B C25B Mg10 163.2(7) . .
C26B C25B Mg10 77.1(5) . .
Mg9 C25B Mg10 84.6(2) . .
O2 C4C C3C 120.7(8) . .
O2 C4C C5C 119.1(8) . .
C3C C4C C5C 119.8(7) . .
O2 C4C Mg2 44.1(4) . 2_656
C3C C4C Mg2 78.3(5) . 2_656
C5C C4C Mg2 161.2(6) . 2_656
O2 C4C Mg9 43.0(4) . .
C3C C4C Mg9 163.5(6) . .
C5C C4C Mg9 76.7(5) . .
Mg2 C4C Mg9 85.2(2) 2_656 .
C30C C29C C7C 113.3(9) . .
C30C C29C H29C 108.9 . .
C7C C29C H29C 108.9 . .
C30C C29C H29D 108.9 . .
C7C C29C H29D 108.9 . .
H29C C29C H29D 107.7 . .
O2A C4A C3A 119.8(6) . .
O2A C4A C5A 121.9(6) . .
C3A C4A C5A 118.3(6) . .
O2A C4A Mg12 43.0(3) . .
C3A C4A Mg12 77.8(4) . .
C5A C4A Mg12 160.3(5) . .
O2A C4A Mg1 44.4(3) . 2_656
C3A C4A Mg1 164.1(5) . 2_656
C5A C4A Mg1 77.6(4) . 2_656
Mg12 C4A Mg1 86.9(2) . 2_656
C13B C8B C9B 122.0(7) . .
C13B C8B H8B 119.0 . .
C9B C8B H8B 119.0 . .
O6B C12B C11B 116.7(8) . .
O6B C12B C13B 120.4(8) . .
C11B C12B C13B 122.9(8) . .
O6B C12B Mg4 43.3(4) . .
C11B C12B Mg4 73.9(5) . .
C13B C12B Mg4 162.0(6) . .
C7B C29B C30B 117.2(9) . .
C7B C29B H29E 108.0 . .
C30B C29B H29E 108.0 . .
C7B C29B H29F 108.0 . .
C30B C29B H29F 108.0 . .
H29E C29B H29F 107.2 . .
C17A C16A C15A 118.2(8) . .
C17A C16A C14A 119.1(7) . .
C15A C16A C14A 122.5(7) . .
O1C C3C C4C 115.1(8) . .
O1C C3C C2C 123.2(8) . .
C4C C3C C2C 121.6(8) . .
O1C C3C Mg2 42.2(4) . 2_656
C4C C3C Mg2 72.9(5) . 2_656
C2C C3C Mg2 164.7(7) . 2_656
C9B C10B O4B 126.1(7) . .
C9B C10B C11B 121.1(7) . .
O4B C10B C11B 112.7(7) . .
C9B C10B Mg3 166.7(6) . .
O4B C10B Mg3 40.6(4) . .
C11B C10B Mg3 72.1(5) . .
N1W C2W C3W 99.9(11) . .
N1W C2W C1W 103(3) . .
C3W C2W C1W 114(2) . .
N1W C2W H2W 112.9 . .
C3W C2W H2W 112.9 . .
C1W C2W H2W 112.9 . .
C34A C33A C14A 112.9(7) . .
C34A C33A H33C 109.0 . .
C14A C33A H33C 109.0 . .
C34A C33A H33D 109.0 . .
C14A C33A H33D 109.0 . .
H33C C33A H33D 107.8 . .
C1B C2B C3B 115.7(7) . .
C1B C2B C28B 124.8(7) . .
C3B C2B C28B 119.5(8) . .
O5C C11C C12C 120.9(7) . .
O5C C11C C10C 121.5(7) . .
C12C C11C C10C 117.5(7) . .
O5C C11C Mg6 41.9(4) . .
C12C C11C Mg6 162.8(6) . .
C10C C11C Mg6 79.7(5) . .
O5C C11C Mg7 43.0(3) . .
C12C C11C Mg7 78.2(4) . .
C10C C11C Mg7 164.3(6) . .
Mg6 C11C Mg7 84.6(2) . .
O2B C4B C3B 120.9(7) . .
O2B C4B C5B 120.7(8) . .
C3B C4B C5B 118.3(7) . .
O2B C4B Mg11 43.3(4) . .
C3B C4B Mg11 77.7(5) . .
C5B C4B Mg11 163.9(7) . .
O2B C4B Mg12 42.5(4) . .
C3B C4B Mg12 160.5(6) . .
C5B C4B Mg12 78.8(5) . .
Mg11 C4B Mg12 85.3(3) . .
O7O C4S N2S 123.3(9) . .
O9A C19A C18A 118.1(7) . .
O9A C19A C20A 121.9(8) . .
C18A C19A C20A 119.6(8) . .
O9A C19A Mg2 44.1(4) . .
C18A C19A Mg2 74.4(5) . .
C20A C19A Mg2 166.0(6) . .
C38' C37B C38B 106.8(12) . .
C38' C37B C21B 113.9(11) . .
C38B C37B C21B 112.2(10) . .
C38' C37B H37C 4.7 . .
C38B C37B H37C 109.2 . .
C21B C37B H37C 109.2 . .
C38' C37B H37D 105.3 . .
C38B C37B H37D 109.2 . .
C21B C37B H37D 109.2 . .
H37C C37B H37D 107.9 . .
C2W N1W C5W 106(2) . .
C2W N1W H1W1 110.6 . .
C5W N1W H1W1 110.6 . .
C2W N1W H1W2 110.6 . .
C5W N1W H1W2 110.6 . .
H1W1 N1W H1W2 108.7 . .
C23A C22A C27A 125.5(7) . .
C23A C22A H22A 117.2 . .
C27A C22A H22A 117.2 . .
O5B C11B C12B 120.8(9) . .
O5B C11B C10B 121.7(8) . .
C12B C11B C10B 117.5(7) . .
O5B C11B Mg4 43.6(4) . .
C12B C11B Mg4 77.4(6) . .
C10B C11B Mg4 164.5(7) . .
O5B C11B Mg3 43.6(4) . .
C12B C11B Mg3 164.3(7) . .
C10B C11B Mg3 78.2(5) . .
Mg4 C11B Mg3 87.1(2) . .
C8B C13B C12B 116.9(8) . .
C8B C13B C14B 123.2(7) . .
C12B C13B C14B 119.5(8) . .
C23B C21B C20B 112.0(7) . .
C23B C21B C37' 112.2(7) . .
C20B C21B C37' 114.1(8) . .
C23B C21B C37B 112.2(7) . .
C20B C21B C37B 114.1(8) . .
C37' C21B C37B 0.0 . .
C23B C21B H21B 106.0 . .
C20B C21B H21B 106.0 . .
C37' C21B H21B 106.0 . .
C37B C21B H21B 106.0 . .
C13A C8A C9A 121.7(6) . .
C13A C8A H8A 119.2 . .
C9A C8A H8A 119.2 . .
C1B C6B C5B 120.6(7) . .
C1B C6B C7B 119.5(7) . .
C5B C6B C7B 119.9(7) . .
C27B C22B C23B 123.5(7) . .
C27B C22B H22B 118.2 . .
C23B C22B H22B 118.2 . .
C1P O11I Mg11 137.1(8) . .
C8A C13A C12A 118.7(6) . .
C8A C13A C14A 121.3(6) . .
C12A C13A C14A 119.9(7) . .
C29B C7B C9B 116.6(7) . .
C29B C7B C6B 115.1(7) . .
C9B C7B C6B 107.4(6) . .
C29B C7B H7B 105.6 . .
C9B C7B H7B 105.6 . .
C6B C7B H7B 105.6 . .
O12C C26C C27C 121.4(8) . .
O12C C26C C25C 117.4(8) . .
C27C C26C C25C 121.2(9) . .
O12C C26C Mg8 43.9(4) . .
C27C C26C Mg8 164.8(7) . .
C25C C26C Mg8 73.5(6) . .
C40C C39C C38C 115.1(10) . .
C40C C39C H39A 108.5 . .
C38C C39C H39A 108.5 . .
C40C C39C H39B 108.5 . .
C38C C39C H39B 108.5 . .
H39A C39C H39B 107.5 . .
C13A C14A C33A 114.9(6) . .
C13A C14A C16A 109.6(6) . .
C33A C14A C16A 113.0(6) . .
C13A C14A H14A 106.2 . .
C33A C14A H14A 106.2 . .
C16A C14A H14A 106.2 . .
C1W O2I Mg2 141(3) . 2_656
C22B C27B C26B 118.9(8) . .
C22B C27B C28B 121.3(7) . .
C26B C27B C28B 119.9(8) . .
C27B C26B O12B 122.9(7) . .
C27B C26B C25B 120.9(8) . .
O12B C26B C25B 116.0(8) . .
C27B C26B Mg10 165.0(6) . .
O12B C26B Mg10 42.1(4) . .
C25B C26B Mg10 74.1(5) . .
C22A C27A C26A 117.9(7) . .
C22A C27A C28A 125.3(7) . .
C26A C27A C28A 116.8(7) . .
O11C C25C C26C 120.3(9) . .
O11C C25C C24C 122.0(8) . .
C26C C25C C24C 117.7(9) . .
O11C C25C Mg8 43.3(5) . .
C26C C25C Mg8 77.4(6) . .
C24C C25C Mg8 163.5(6) . .
O11C C25C Mg4 42.3(5) . 2_656
C26C C25C Mg4 161.9(7) . 2_656
C24C C25C Mg4 79.9(5) . 2_656
Mg8 C25C Mg4 84.6(3) . 2_656
C34B C33B C14B 115.7(10) . .
C34B C33B H33E 108.4 . .
C14B C33B H33E 108.4 . .
C34B C33B H33F 108.4 . .
C14B C33B H33F 108.4 . .
H33E C33B H33F 107.4 . .
C35C C34C C33C 110.2(13) . .
C35C C34C H34A 109.6 . .
C33C C34C H34A 109.6 . .
C35C C34C H34B 109.6 . .
C33C C34C H34B 109.6 . .
H34A C34C H34B 108.1 . .
C31B C30B C29B 114.7(13) . .
C31B C30B H30C 108.6 . .
C29B C30B H30C 108.6 . .
C31B C30B H30D 108.6 . .
C29B C30B H30D 108.6 . .
H30C C30B H30D 107.6 . .
C43A C44A H44A 109.5 . .
C43A C44A H44B 109.5 . .
H44A C44A H44B 109.5 . .
C43A C44A H44C 109.5 . .
H44A C44A H44C 109.5 . .
H44B C44A H44C 109.5 . .
C42A C41A C28A 113.8(7) . .
C42A C41A H41E 108.8 . .
C28A C41A H41E 108.8 . .
C42A C41A H41F 108.8 . .
C28A C41A H41F 108.8 . .
H41E C41A H41F 107.7 . .
O8A C18A C19A 120.3(8) . .
O8A C18A C17A 119.5(9) . .
C19A C18A C17A 119.9(8) . .
O8A C18A Mg10 41.8(5) . 2_656
C19A C18A Mg10 161.6(7) . 2_656
C17A C18A Mg10 77.7(6) . 2_656
O8A C18A Mg2 43.7(5) . .
C19A C18A Mg2 76.6(5) . .
C17A C18A Mg2 162.2(8) . .
Mg10 C18A Mg2 85.3(3) 2_656 .
C13C C14C C16C 112.1(6) . .
C13C C14C C33C 114.1(6) . .
C16C C14C C33C 111.7(6) . .
C13C C14C H14C 106.1 . .
C16C C14C H14C 106.1 . .
C33C C14C H14C 106.1 . .
C4P C3P C2P 108.4(12) . .
C4P C3P H3P1 110.0 . .
C2P C3P H3P1 110.0 . .
C4P C3P H3P2 110.0 . .
C2P C3P H3P2 110.0 . .
H3P1 C3P H3P2 108.4 . .
C39C C40C H40A 109.5 . .
C39C C40C H40B 109.5 . .
H40A C40C H40B 109.5 . .
C39C C40C H40C 109.5 . .
H40A C40C H40C 109.5 . .
H40B C40C H40C 109.5 . .
O6I C1Q O9I 124.2(13) . .
O6I C1Q C2Q 118.3(13) . .
O9I C1Q C2Q 117.6(11) . .
C3P C4P C5P 105.3(13) . .
C3P C4P H4P1 110.7 . .
C5P C4P H4P1 110.7 . .
C3P C4P H4P2 110.7 . .
C5P C4P H4P2 110.7 . .
H4P1 C4P H4P2 108.8 . .
C1W O8I Mg8 141(3) . .
C38A C37A C21A 112.4(8) . .
C38A C37A H37E 109.1 . .
C21A C37A H37E 109.1 . .
C38A C37A H37F 109.1 . .
C21A C37A H37F 109.1 . .
H37E C37A H37F 107.9 . .
C41A C42A C43A 113.9(8) . .
C41A C42A H42A 108.8 . .
C43A C42A H42A 108.8 . .
C41A C42A H42B 108.8 . .
C43A C42A H42B 108.8 . .
H42A C42A H42B 107.7 . .
C37A C38A C39A 115.2(11) . .
C37A C38A H38C 108.5 . .
C39A C38A H38C 108.5 . .
C37A C38A H38D 108.5 . .
C39A C38A H38D 108.5 . .
H38C C38A H38D 107.5 . .
C16A C17A O7A 124.0(8) . .
C16A C17A C18A 121.2(9) . .
O7A C17A C18A 114.8(8) . .
C16A C17A Mg10 165.8(7) . 2_656
O7A C17A Mg10 41.8(4) . 2_656
C18A C17A Mg10 73.0(6) . 2_656
C30C C31C C32C 119.9(17) . .
C30C C31C H31A 107.3 . .
C32C C31C H31A 107.3 . .
C30C C31C H31B 107.3 . .
C32C C31C H31B 107.3 . .
H31A C31C H31B 106.9 . .
C6B C1B C2B 123.3(7) . .
C6B C1B H1B 118.3 . .
C2B C1B H1B 118.3 . .
C22A C23A C24A 117.0(7) . .
C22A C23A C21A 125.2(7) . .
C24A C23A C21A 117.6(7) . .
C2Q N1Q C5Q 107.3(11) . .
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 . .
C29A C30A C31A 112.9(12) . .
C29A C30A H30E 109.0 . .
C31A C30A H30E 109.0 . .
C29A C30A H30F 109.0 . .
C31A C30A H30F 109.0 . .
H30E C30A H30F 107.8 . .
C44A C43A C42A 112.8(8) . .
C44A C43A H43A 109.0 . .
C42A C43A H43A 109.0 . .
C44A C43A H43B 109.0 . .
C42A C43A H43B 109.0 . .
H43A C43A H43B 107.8 . .
N1S C3S H3S1 109.5 . .
N1S C3S H3S2 109.5 . .
H3S1 C3S H3S2 109.5 . .
N1S C3S H3S3 109.5 . .
H3S1 C3S H3S3 109.5 . .
H3S2 C3S H3S3 109.5 . .
O11I C1P O10I 125.0(13) . .
O11I C1P C2P 116.4(11) . .
O10I C1P C2P 118.4(11) . .
C4Q C3Q C2Q 109.1(12) . .
C4Q C3Q H3Q1 109.9 . .
C2Q C3Q H3Q1 109.9 . .
C4Q C3Q H3Q2 109.9 . .
C2Q C3Q H3Q2 109.9 . .
H3Q1 C3Q H3Q2 108.3 . .
C3S N1S C1S 110.9(17) . .
C3S N1S C2S 128.3(15) . .
C1S N1S C2S 120.8(18) . .
C33A C34A C35A 111.1(10) . .
C33A C34A H34C 109.4 . .
C35A C34A H34C 109.4 . .
C33A C34A H34D 109.4 . .
C35A C34A H34D 109.4 . .
H34C C34A H34D 108.0 . .
C35B C34B C33B 116(2) . .
C35B C34B H34E 108.3 . .
C33B C34B H34E 108.3 . .
C35B C34B H34F 108.3 . .
C33B C34B H34F 108.3 . .
H34E C34B H34F 107.4 . .
O8I C1W O2I 127(5) . .
O8I C1W C2W 114(5) . .
O2I C1W C2W 119(5) . .
N1Q C2Q C1Q 112.1(10) . .
N1Q C2Q C3Q 102.8(12) . .
C1Q C2Q C3Q 118.9(12) . .
N1Q C2Q H2Q 107.5 . .
C1Q C2Q H2Q 107.5 . .
C3Q C2Q H2Q 107.5 . .
N1Q C5Q C4Q 107.9(14) . .
N1Q C5Q H5Q1 110.1 . .
C4Q C5Q H5Q1 110.1 . .
N1Q C5Q H5Q2 110.1 . .
C4Q C5Q H5Q2 110.1 . .
H5Q1 C5Q H5Q2 108.4 . .
C4W C5W N1W 104(4) . .
C4W C5W H5W1 111.0 . .
N1W C5W H5W1 111.0 . .
C4W C5W H5W2 111.0 . .
N1W C5W H5W2 111.0 . .
H5W1 C5W H5W2 109.0 . .
O1O C1S N1S 121(2) . .
C35C C36C H36A 109.5 . .
C35C C36C H36B 109.5 . .
H36A C36C H36B 109.5 . .
C35C C36C H36C 109.5 . .
H36A C36C H36C 109.5 . .
H36B C36C H36C 109.5 . .
N2S C6S H6S1 109.5 . .
N2S C6S H6S2 109.5 . .
H6S1 C6S H6S2 109.5 . .
N2S C6S H6S3 109.5 . .
H6S1 C6S H6S3 109.5 . .
H6S2 C6S H6S3 109.5 . .
C4W C3W C2W 102.7(12) . .
C4W C3W H3W1 111.2 . .
C2W C3W H3W1 111.2 . .
C4W C3W H3W2 111.2 . .
C2W C3W H3W2 111.2 . .
H3W1 C3W H3W2 109.1 . .
C43C C42C C41C 121(2) . .
C43C C42C H42C 107.0 . .
C41C C42C H42C 107.0 . .
C43C C42C H42D 107.0 . .
C41C C42C H42D 107.0 . .
H42C C42C H42D 106.8 . .
C3Q C4Q C5Q 105.5(16) . .
C3Q C4Q H4Q1 110.6 . .
C5Q C4Q H4Q1 110.6 . .
C3Q C4Q H4Q2 110.6 . .
C5Q C4Q H4Q2 110.6 . .
H4Q1 C4Q H4Q2 108.8 . .
C5P N1P C2P 115.1(13) . .
C5P N1P H1P1 108.5 . .
C2P N1P H1P1 108.5 . .
C5P N1P H1P2 108.5 . .
C2P N1P H1P2 108.5 . .
H1P1 N1P H1P2 107.5 . .
N1P C2P C1P 114.4(12) . .
N1P C2P C3P 98.0(13) . .
C1P C2P C3P 124.8(14) . .
N1P C2P H2P 106.0 . .
C1P C2P H2P 106.0 . .
C3P C2P H2P 106.0 . .
C34C C35C C36C 110(2) . .
C34C C35C H35A 109.8 . .
C36C C35C H35A 109.8 . .
C34C C35C H35B 109.8 . .
C36C C35C H35B 109.8 . .
H35A C35C H35B 108.2 . .
C31B C32B H32A 109.5 . .
C31B C32B H32B 109.5 . .
H32A C32B H32B 109.5 . .
C31B C32B H32C 109.5 . .
H32A C32B H32C 109.5 . .
H32B C32B H32C 109.5 . .
N1P C5P C4P 100.1(13) . .
N1P C5P H5P1 111.7 . .
C4P C5P H5P1 111.7 . .
N1P C5P H5P2 111.7 . .
C4P C5P H5P2 111.7 . .
H5P1 C5P H5P2 109.5 . .
C31A C32A H32D 109.5 . .
C31A C32A H32E 109.5 . .
H32D C32A H32E 109.5 . .
C31A C32A H32F 109.5 . .
H32D C32A H32F 109.5 . .
H32E C32A H32F 109.5 . .
C5W C4W C3W 110(3) . .
C5W C4W H4W1 109.6 . .
C3W C4W H4W1 109.6 . .
C5W C4W H4W2 109.6 . .
C3W C4W H4W2 109.6 . .
H4W1 C4W H4W2 108.1 . .
C36A C35A C34A 112(2) . .
C36A C35A H35C 109.1 . .
C34A C35A H35C 109.1 . .
C36A C35A H35D 109.1 . .
C34A C35A H35D 109.1 . .
H35C C35A H35D 107.9 . .
C43B C42B C41B 113(2) . .
C43B C42B H42E 108.9 . .
C41B C42B H42E 108.9 . .
C43B C42B H42F 108.9 . .
C41B C42B H42F 108.9 . .
H42E C42B H42F 107.7 . .
C39A C40A H40D 109.5 . .
C39A C40A H40E 109.5 . .
H40D C40A H40E 109.5 . .
C39A C40A H40F 109.5 . .
H40D C40A H40F 109.5 . .
H40E C40A H40F 109.5 . .
C38A C39A C40A 114.7(16) . .
C38A C39A H39E 108.6 . .
C40A C39A H39E 108.6 . .
C38A C39A H39F 108.6 . .
C40A C39A H39F 108.6 . .
H39E C39A H39F 107.6 . .
N2S C5S H5S1 109.5 . .
N2S C5S H5S2 109.5 . .
H5S1 C5S H5S2 109.5 . .
N2S C5S H5S3 109.5 . .
H5S1 C5S H5S3 109.5 . .
H5S2 C5S H5S3 109.5 . .
C31C C32C H32G 109.5 . .
C31C C32C H32H 109.5 . .
H32G C32C H32H 109.5 . .
C31C C32C H32I 109.5 . .
H32G C32C H32I 109.5 . .
H32H C32C H32I 109.5 . .
C35A C36A H36D 109.5 . .
C35A C36A H36E 109.5 . .
H36D C36A H36E 109.5 . .
C35A C36A H36F 109.5 . .
H36D C36A H36F 109.5 . .
H36E C36A H36F 109.5 . .
C43C C44C H44D 109.5 . .
C43C C44C H44E 109.5 . .
H44D C44C H44E 109.5 . .
C43C C44C H44F 109.5 . .
H44D C44C H44F 109.5 . .
H44E C44C H44F 109.5 . .
C42C C43C C44C 110(3) . .
C42C C43C H43C 109.6 . .
C44C C43C H43C 109.6 . .
C42C C43C H43D 109.6 . .
C44C C43C H43D 109.6 . .
H43C C43C H43D 108.1 . .
N1S C2S H2S1 109.5 . .
N1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
N1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
C43B C44B H44G 109.5 . .
C43B C44B H44H 109.5 . .
H44G C44B H44H 109.5 . .
C43B C44B H44I 109.5 . .
H44G C44B H44I 109.5 . .
H44H C44B H44I 109.5 . .
C35B C36B H36G 109.5 . .
C35B C36B H36H 109.5 . .
H36G C36B H36H 109.5 . .
C35B C36B H36I 109.5 . .
H36G C36B H36I 109.5 . .
H36H C36B H36I 109.5 . .
C34B C35B C36B 110(3) . .
C34B C35B H35E 109.7 . .
C36B C35B H35E 109.7 . .
C34B C35B H35F 109.7 . .
C36B C35B H35F 109.7 . .
H35E C35B H35F 108.2 . .
C32A C31A C30A 112(3) . .
C32A C31A H31C 109.3 . .
C30A C31A H31C 109.3 . .
C32A C31A H31D 109.3 . .
C30A C31A H31D 109.3 . .
H31C C31A H31D 108.0 . .
C32B C31B C30B 135(3) . .
C32B C31B H31E 103.4 . .
C30B C31B H31E 103.3 . .
C32B C31B H31F 103.3 . .
C30B C31B H31F 103.3 . .
H31E C31B H31F 105.2 . .
C42B C43B C44B 114(4) . .
C42B C43B H43E 108.7 . .
C44B C43B H43E 108.7 . .
C42B C43B H43F 108.7 . .
C44B C43B H43F 108.7 . .
H43E C43B H43F 107.6 . .
C39B C38B C37' 112.5(19) . .
C39B C38B C37B 112.5(19) . .
C37' C38B C37B 0.0 . .
C39B C38B H38E 109.1 . .
C37' C38B H38E 109.1 . .
C37B C38B H38E 109.1 . .
C39B C38B H38F 109.1 . .
C37' C38B H38F 109.1 . .
C37B C38B H38F 109.1 . .
H38E C38B H38F 107.8 . .
C39' C38' C37' 110(3) . .
C39' C38' C37B 110(3) . .
C37' C38' C37B 0.0 . .
C39' C38' H38G 109.6 . .
C37' C38' H38G 109.6 . .
C37B C38' H38G 109.6 . .
C39' C38' H38H 109.6 . .
C37' C38' H38H 109.6 . .
C37B C38' H38H 109.6 . .
H38G C38' H38H 108.1 . .
C39B C40B H40G 109.5 . .
C39B C40B H40H 109.5 . .
H40G C40B H40H 109.5 . .
C39B C40B H40I 109.5 . .
H40G C40B H40I 109.5 . .
H40H C40B H40I 109.5 . .
C39' C40' H40J 109.5 . .
C39' C40' H40K 109.5 . .
H40J C40' H40K 109.5 . .
C39' C40' H40L 109.5 . .
H40J C40' H40L 109.5 . .
H40K C40' H40L 109.5 . .
C38' C39' C40' 109(6) . .
C38' C39' H39C 109.9 . .
C40' C39' H39C 110.0 . .
C38' C39' H39D 109.9 . .
C40' C39' H39D 110.0 . .
H39C C39' H39D 108.3 . .
C38B C39B C40B 105(4) . .
C38B C39B H39G 110.7 . .
C40B C39B H39G 110.7 . .
C38B C39B H39H 110.7 . .
C40B C39B H39H 110.7 . .
H39G C39B H39H 108.8 . .
C38' C37' C38B 106.8(12) . .
C38' C37' C21B 113.9(11) . .
C38B C37' C21B 112.2(10) . .
C38' C37' H37G 108.8 . .
C38B C37' H37G 106.0 . .
C21B C37' H37G 108.8 . .
C38' C37' H37H 108.8 . .
C38B C37' H37H 3.4 . .
C21B C37' H37H 108.8 . .
H37G C37' H37H 107.7 . .
O2B Mg12 O2A 96.4(3) . .
O2B Mg12 O12I 102.9(4) . .
O2A Mg12 O12I 100.5(6) . .
O2B Mg12 O1A 157.1(3) . .
O2A Mg12 O1A 82.0(2) . .
O12I Mg12 O1A 99.9(4) . .
O2B Mg12 O3B 83.1(3) . .
O2A Mg12 O3B 154.6(3) . .
O12I Mg12 O3B 104.4(5) . .
O1A Mg12 O3B 88.7(2) . .
O2B Mg12 C4A 122.6(3) . .
O2A Mg12 C4A 26.5(2) . .
O12I Mg12 C4A 96.8(5) . .
O1A Mg12 C4A 56.4(2) . .
O3B Mg12 C4A 142.0(3) . .
O2B Mg12 C4B 27.6(2) . .
O2A Mg12 C4B 123.1(3) . .
O12I Mg12 C4B 102.1(5) . .
O1A Mg12 C4B 142.2(3) . .
O3B Mg12 C4B 56.1(2) . .
C4A Mg12 C4B 148.0(3) . .
O2B Mg12 C3A 148.5(3) . .
O2A Mg12 C3A 55.8(2) . .
O12I Mg12 C3A 97.1(5) . .
O1A Mg12 C3A 27.0(2) . .
O3B Mg12 C3A 115.3(3) . .
C4A Mg12 C3A 29.6(2) . .
C4B Mg12 C3A 160.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg7 O5C 2.033(6) .
Mg7 O7C 2.036(6) 2_656
Mg7 O8C 2.047(6) 2_656
Mg7 O6C 2.078(6) .
Mg7 O7O 2.113(7) .
Mg7 O7I 2.157(10) .
Mg7 C11C 2.795(8) .
Mg7 C18C 2.814(8) 2_656
Mg7 C17C 2.837(7) 2_656
Mg7 C12C 2.863(8) .
Mg1 O5A 1.991(6) .
Mg1 O2A 2.054(7) 2_656
Mg1 O3A 2.062(5) 2_656
Mg1 O4A 2.080(6) .
Mg1 O1O 2.090(7) .
Mg1 O1I 2.203(8) .
Mg1 C4A 2.777(8) 2_656
Mg1 C11A 2.788(8) .
Mg1 C5A 2.842(9) 2_656
Mg1 C10A 2.864(8) .
Mg9 O2 2.031(8) .
Mg9 O9I 2.050(9) .
Mg9 O3C 2.056(6) .
Mg9 O11B 2.061(7) .
Mg9 O10B 2.079(8) .
Mg9 O9O 2.287(16) .
Mg9 C25B 2.780(10) .
Mg9 C4C 2.799(10) .
Mg9 C5C 2.833(9) .
Mg9 C24B 2.858(10) .
Mg5 O8B 2.019(6) .
Mg5 O7B 2.042(7) .
Mg5 O9C 2.043(7) 2_656
Mg5 O8C 2.056(6) 2_656
Mg5 O5I 2.058(12) .
Mg5 O5O 2.202(10) .
Mg5 C18B 2.783(8) .
Mg5 C17B 2.812(9) .
Mg5 C18C 2.812(9) 2_656
Mg5 C19C 2.848(9) 2_656
Mg8 O11A 2.020(7) 2_656
Mg8 O11C 2.038(8) .
Mg8 O10A 2.039(7) 2_656
Mg8 O8I 2.054(9) .
Mg8 O12C 2.078(7) .
Mg8 O8O 2.176(10) .
Mg8 C25C 2.781(11) .
Mg8 C25A 2.792(8) 2_656
Mg8 C26C 2.832(11) .
Mg8 C24A 2.840(8) 2_656
Mg6 O5C 1.997(6) .
Mg6 O8B 2.006(7) .
Mg6 O4C 2.030(7) .
Mg6 O9B 2.055(7) .
Mg6 O6I 2.150(11) .
Mg6 O6O 2.216(9) .
Mg6 C11C 2.782(9) .
Mg6 C18B 2.785(9) .
Mg6 C19B 2.840(9) .
Mg3 O11A 1.971(7) .
Mg3 O4B 2.022(7) .
Mg3 O5B 2.043(8) .
Mg3 O12A 2.045(7) .
Mg3 O3O 2.33(2) .
Mg3 C25A 2.740(10) .
Mg3 C11B 2.785(10) .
Mg3 C26A 2.806(8) .
Mg3 C10B 2.864(9) .
Mg11 O2B 2.000(7) .
Mg11 O5A 2.013(7) 2_656
Mg11 O1B 2.025(7) .
Mg11 O6A 2.041(6) 2_656
Mg11 O11I 2.225(12) .
Mg11 O11O 2.234(13) .
Mg11 C4B 2.766(9) .
Mg11 C12A 2.767(9) 2_656
Mg11 C11A 2.773(9) 2_656
Mg11 C3B 2.822(8) .
Mg2 O2 2.027(8) 2_656
Mg2 O8A 2.036(9) .
Mg2 O1C 2.036(7) 2_656
Mg2 O9A 2.071(7) .
Mg2 O2O 2.116(14) .
Mg2 O2I 2.296(10) 2_656
Mg2 C4C 2.767(9) 2_656
Mg2 C18A 2.780(10) .
Mg2 C19A 2.808(9) .
Mg2 C3C 2.835(10) 2_656
Mg4 O5B 2.024(8) .
Mg4 O11C 2.038(9) 2_656
Mg4 O6B 2.040(7) .
Mg4 O10C 2.077(7) 2_656
Mg4 O4O 2.172(16) .
Mg4 O4I 2.204(14) .
Mg4 C11B 2.762(9) .
Mg4 C25C 2.805(10) 2_656
Mg4 C12B 2.806(10) .
Mg10 O11B 1.988(8) .
Mg10 O8A 1.992(9) 2_656
Mg10 O7A 2.027(7) 2_656
Mg10 O10O 2.037(9) .
Mg10 O12B 2.052(7) .
Mg10 O10I 2.215(10) .
Mg10 C18A 2.777(11) 2_656
Mg10 C25B 2.822(9) .
Mg10 C17A 2.837(11) 2_656
Mg10 C26B 2.861(10) .
O4C C10C 1.417(9) .
O4A C10A 1.384(9) .
O7C C17C 1.383(9) .
O7C Mg7 2.036(6) 2_656
O8C C18C 1.338(10) .
O8C Mg7 2.047(6) 2_656
O8C Mg5 2.057(6) 2_656
O10A C24A 1.357(10) .
O10A Mg8 2.039(7) 2_656
O7B C17B 1.360(10) .
O9B C19B 1.387(11) .
O10B C24B 1.363(11) .
O1O C1S 1.24(3) .
O1C C3C 1.382(12) .
O1C Mg2 2.036(7) 2_656
O1A C3A 1.367(9) .
O1A Mg12 2.053(6) .
O2B C4B 1.377(10) .
O2B Mg12 2.004(7) .
O5C C11C 1.340(10) .
O3A C5A 1.372(9) .
O3A Mg1 2.062(5) 2_656
O5A C11A 1.364(9) .
O5A Mg11 2.012(7) 2_656
O10C C24C 1.375(12) .
O10C Mg4 2.077(7) 2_656
O6B C12B 1.367(11) .
O4B C10B 1.392(10) .
C7A C6A 1.500(10) .
C7A C9A 1.523(11) .
C7A C29A 1.566(9) .
C7A H7A 1.0000 .
O9C C19C 1.372(11) .
O9C Mg5 2.043(7) 2_656
O3B C5B 1.405(10) .
O3B Mg12 2.075(7) .
O7A C17A 1.386(12) .
O7A Mg10 2.027(7) 2_656
O1B C3B 1.373(10) .
C27C C26C 1.375(13) .
C27C C22C 1.423(11) .
C27C C28C 1.546(11) .
O6C C12C 1.383(9) .
C15B C16B 1.385(13) .
C15B C20B 1.408(12) .
C15B H15B 0.9500 .
O12A C26A 1.360(10) .
O2A C4A 1.317(10) .
O2A Mg12 2.010(7) .
O2A Mg1 2.054(7) 2_656
O3C C5C 1.350(11) .
O11C C25C 1.308(13) .
O11C Mg4 2.038(9) 2_656
C37C C38C 1.548(11) .
C37C C21C 1.552(10) .
C37C H37A 0.9900 .
C37C H37B 0.9900 .
C8C C13C 1.382(11) .
C8C C9C 1.419(12) .
C8C H8C 0.9500 .
O6A C12A 1.343(10) .
O6A Mg11 2.040(6) 2_656
C23C C24C 1.320(13) .
C23C C22C 1.427(12) .
C23C C21C 1.515(11) .
C9C C10C 1.314(12) .
C9C C7C 1.569(10) .
C19C C18C 1.375(12) .
C19C C20C 1.404(11) .
C19C Mg5 2.848(9) 2_656
C18C C17C 1.397(12) .
C18C Mg5 2.812(9) 2_656
C18C Mg7 2.814(8) 2_656
C16B C17B 1.439(12) .
C16B C14B 1.465(13) .
C5C C4C 1.419(12) .
C5C C6C 1.428(11) .
O8B C18B 1.333(10) .
O11B C25B 1.356(10) .
C17C C16C 1.430(9) .
C17C Mg7 2.837(7) 2_656
O11A C25A 1.342(10) .
O11A Mg8 2.020(7) 2_656
C6C C1C 1.340(13) .
C6C C7C 1.530(10) .
O7O C4S 1.220(12) .
O9A C19A 1.332(11) .
C7C C29C 1.542(10) .
C7C H7C 1.0000 .
O12B C26B 1.394(10) .
C23B C24B 1.411(13) .
C23B C22B 1.418(12) .
C23B C21B 1.498(12) .
C21C C20C 1.545(10) .
C21C H21C 1.0000 .
C10C C11C 1.449(10) .
C20B C19B 1.388(12) .
C20B C21B 1.509(12) .
C9A C10A 1.388(11) .
C9A C8A 1.442(10) .
C16C C15C 1.393(11) .
C16C C14C 1.530(10) .
C10A C11A 1.382(11) .
O6I C1Q 1.264(16) .
C22C H22C 0.9500 .
C24B C25B 1.393(13) .
O9I C1Q 1.266(16) .
O5B C11B 1.319(11) .
C28B C41B 1.489(13) .
C28B C2B 1.542(10) .
C28B C27B 1.549(11) .
C28B H28B 1.0000 .
O12C C26C 1.361(12) .
C2A C3A 1.384(11) .
C2A C1A 1.440(11) .
C2A C28A 1.509(10) .
O8A C18A 1.332(13) .
O8A Mg10 1.992(9) 2_656
C25A C26A 1.406(12) .
C25A C24A 1.431(13) .
C25A Mg8 2.792(8) 2_656
C15C C20C 1.374(11) .
C15C H15C 0.9500 .
C19B C18B 1.406(11) .
C15A C20A 1.390(12) .
C15A C16A 1.412(10) .
C15A H15A 0.9500 .
O10I C1P 1.257(15) .
C5B C6B 1.381(12) .
C5B C4B 1.420(11) .
C28A C41A 1.511(10) .
C28A C27A 1.537(10) .
C28A H28A 1.0000 .
C14B C13B 1.550(11) .
C14B C33B 1.583(13) .
C14B H14B 1.0000 .
C28C C2C 1.504(13) .
C28C C41C 1.543(11) .
C28C H28C 1.0000 .
C41C C42C 1.49(2) .
C41C H41A 0.9900 .
C41C H41B 0.9900 .
C30C C31C 1.460(18) .
C30C C29C 1.527(13) .
C30C H30A 0.9900 .
C30C H30B 0.9900 .
C17B C18B 1.376(13) .
C11A C12A 1.380(11) .
C11A Mg11 2.773(9) 2_656
C6A C5A 1.362(12) .
C6A C1A 1.399(11) .
O2 C4C 1.352(11) .
O2 Mg2 2.026(8) 2_656
C26A C27A 1.457(10) .
C12C C13C 1.407(11) .
C12C C11C 1.413(12) .
C1A H1A 0.9500 .
C20A C19A 1.442(11) .
C20A C21A 1.537(11) .
C2C C1C 1.406(12) .
C2C C3C 1.412(12) .
C13C C14C 1.498(10) .
C3A C4A 1.429(10) .
C3A Mg12 2.828(8) .
N2S C4S 1.345(12) .
N2S C6S 1.415(17) .
N2S C5S 1.47(6) .
C24A C23A 1.453(11) .
C24A Mg8 2.840(8) 2_656
C1C H1C 0.9500 .
C21A C23A 1.488(12) .
C21A C37A 1.568(10) .
C21A H21A 1.0000 .
C33C C14C 1.541(10) .
C33C C34C 1.552(13) .
C33C H33A 0.9900 .
C33C H33B 0.9900 .
C9B C10B 1.341(13) .
C9B C8B 1.416(12) .
C9B C7B 1.511(11) .
C29A C30A 1.510(15) .
C29A H29A 0.9900 .
C29A H29B 0.9900 .
C38C C39C 1.525(11) .
C38C H38A 0.9900 .
C38C H38B 0.9900 .
C3B C4B 1.403(13) .
C3B C2B 1.420(12) .
C5A C4A 1.445(10) .
C5A Mg1 2.842(9) 2_656
C12A C13A 1.453(11) .
C12A Mg11 2.767(9) 2_656
C24C C25C 1.445(14) .
C41B C42B 1.565(15) .
C41B H41C 0.9900 .
C41B H41D 0.9900 .
C25B C26B 1.416(13) .
C4C C3C 1.395(14) .
C4C Mg2 2.766(9) 2_656
C29C H29C 0.9900 .
C29C H29D 0.9900 .
C4A Mg12 2.762(7) .
C4A Mg1 2.777(8) 2_656
C8B C13B 1.391(13) .
C8B H8B 0.9500 .
C12B C11B 1.379(14) .
C12B C13B 1.405(13) .
C29B C7B 1.485(12) .
C29B C30B 1.496(16) .
C29B H29E 0.9900 .
C29B H29F 0.9900 .
C16A C17A 1.370(13) .
C16A C14A 1.565(11) .
C3C Mg2 2.835(10) 2_656
C10B C11B 1.449(12) .
C2W N1W 1.56(2) .
C2W C3W 1.562(18) .
C2W C1W 1.68(6) .
C2W H2W 1.0000 .
C33A C34A 1.465(13) .
C33A C14A 1.553(10) .
C33A H33C 0.9900 .
C33A H33D 0.9900 .
C2B C1B 1.419(13) .
C4B Mg12 2.791(10) .
C19A C18A 1.401(13) .
C37B C38' 1.54(2) .
C37B C38B 1.56(2) .
C37B C21B 1.597(11) .
C37B H37C 0.9900 .
C37B H37D 0.9900 .
N1W C5W 1.62(6) .
N1W H1W1 0.9100 .
N1W H1W2 0.9100 .
C22A C23A 1.372(13) .
C22A C27A 1.381(12) .
C22A H22A 0.9500 .
C21B C37' 1.597(11) .
C21B H21B 1.0000 .
C8A C13A 1.380(11) .
C8A H8A 0.9500 .
C6B C1B 1.344(12) .
C6B C7B 1.578(11) .
C22B C27B 1.363(13) .
C22B H22B 0.9500 .
O11I C1P 1.243(15) .
C13A C14A 1.507(10) .
C7B H7B 1.0000 .
C26C C25C 1.413(13) .
C39C C40C 1.500(19) .
C39C H39A 0.9900 .
C39C H39B 0.9900 .
C14A H14A 1.0000 .
O2I C1W 1.32(7) .
O2I Mg2 2.296(10) 2_656
C27B C26B 1.370(13) .
C25C Mg4 2.805(10) 2_656
C33B C34B 1.496(17) .
C33B H33E 0.9900 .
C33B H33F 0.9900 .
C34C C35C 1.51(3) .
C34C H34A 0.9900 .
C34C H34B 0.9900 .
C30B C31B 1.495(16) .
C30B H30C 0.9900 .
C30B H30D 0.9900 .
C44A C43A 1.483(18) .
C44A H44A 0.9800 .
C44A H44B 0.9800 .
C44A H44C 0.9800 .
C41A C42A 1.487(12) .
C41A H41E 0.9900 .
C41A H41F 0.9900 .
C18A C17A 1.421(13) .
C18A Mg10 2.777(11) 2_656
C14C H14C 1.0000 .
C3P C4P 1.32(2) .
C3P C2P 1.56(3) .
C3P H3P1 0.9900 .
C3P H3P2 0.9900 .
C40C H40A 0.9800 .
C40C H40B 0.9800 .
C40C H40C 0.9800 .
C1Q C2Q 1.524(19) .
C4P C5P 1.62(2) .
C4P H4P1 0.9900 .
C4P H4P2 0.9900 .
O8I C1W 1.17(7) .
C37A C38A 1.482(14) .
C37A H37E 0.9900 .
C37A H37F 0.9900 .
C42A C43A 1.578(15) .
C42A H42A 0.9900 .
C42A H42B 0.9900 .
C38A C39A 1.483(15) .
C38A H38C 0.9900 .
C38A H38D 0.9900 .
C17A Mg10 2.837(11) 2_656
O12I Mg12 2.027(11) .
C31C C32C 1.48(2) .
C31C H31A 0.9900 .
C31C H31B 0.9900 .
C1B H1B 0.9500 .
N1Q C2Q 1.483(18) .
N1Q C5Q 1.50(2) .
N1Q H1Q1 0.9100 .
N1Q H1Q2 0.9100 .
C30A C31A 1.563(18) .
C30A H30E 0.9900 .
C30A H30F 0.9900 .
C43A H43A 0.9900 .
C43A H43B 0.9900 .
C3S N1S 1.42(3) .
C3S H3S1 0.9800 .
C3S H3S2 0.9800 .
C3S H3S3 0.9800 .
C1P C2P 1.55(2) .
C3Q C4Q 1.40(2) .
C3Q C2Q 1.557(18) .
C3Q H3Q1 0.9900 .
C3Q H3Q2 0.9900 .
N1S C1S 1.52(3) .
N1S C2S 1.53(3) .
C34A C35A 1.589(15) .
C34A H34C 0.9900 .
C34A H34D 0.9900 .
C34B C35B 1.49(4) .
C34B H34E 0.9900 .
C34B H34F 0.9900 .
C2Q H2Q 1.0000 .
C5Q C4Q 1.51(3) .
C5Q H5Q1 0.9900 .
C5Q H5Q2 0.9900 .
C5W C4W 1.43(6) .
C5W H5W1 0.9900 .
C5W H5W2 0.9900 .
C36C C35C 1.60(3) .
C36C H36A 0.9800 .
C36C H36B 0.9800 .
C36C H36C 0.9800 .
C6S H6S1 0.9800 .
C6S H6S2 0.9800 .
C6S H6S3 0.9800 .
C3W C4W 1.51(3) .
C3W H3W1 0.9900 .
C3W H3W2 0.9900 .
C42C C43C 1.46(2) .
C42C H42C 0.9900 .
C42C H42D 0.9900 .
C4Q H4Q1 0.9900 .
C4Q H4Q2 0.9900 .
N1P C5P 1.40(2) .
N1P C2P 1.493(19) .
N1P H1P1 0.9100 .
N1P H1P2 0.9100 .
C2P H2P 1.0000 .
C35C H35A 0.9900 .
C35C H35B 0.9900 .
C32B C31B 1.41(4) .
C32B H32A 0.9800 .
C32B H32B 0.9800 .
C32B H32C 0.9800 .
C5P H5P1 0.9900 .
C5P H5P2 0.9900 .
C32A C31A 1.49(4) .
C32A H32D 0.9800 .
C32A H32E 0.9800 .
C32A H32F 0.9800 .
C4W H4W1 0.9900 .
C4W H4W2 0.9900 .
C35A C36A 1.56(4) .
C35A H35C 0.9900 .
C35A H35D 0.9900 .
C42B C43B 1.47(4) .
C42B H42E 0.9900 .
C42B H42F 0.9900 .
C40A C39A 1.56(3) .
C40A H40D 0.9800 .
C40A H40E 0.9800 .
C40A H40F 0.9800 .
C39A H39E 0.9900 .
C39A H39F 0.9900 .
C5S H5S1 0.9800 .
C5S H5S2 0.9800 .
C5S H5S3 0.9800 .
C32C H32G 0.9800 .
C32C H32H 0.9800 .
C32C H32I 0.9800 .
C36A H36D 0.9800 .
C36A H36E 0.9800 .
C36A H36F 0.9800 .
C44C C43C 1.61(4) .
C44C H44D 0.9800 .
C44C H44E 0.9800 .
C44C H44F 0.9800 .
C43C H43C 0.9900 .
C43C H43D 0.9900 .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
C44B C43B 1.65(4) .
C44B H44G 0.9800 .
C44B H44H 0.9800 .
C44B H44I 0.9800 .
C36B C35B 1.55(4) .
C36B H36G 0.9800 .
C36B H36H 0.9800 .
C36B H36I 0.9800 .
C35B H35E 0.9900 .
C35B H35F 0.9900 .
C31A H31C 0.9900 .
C31A H31D 0.9900 .
C31B H31E 0.9900 .
C31B H31F 0.9900 .
C43B H43E 0.9900 .
C43B H43F 0.9900 .
C38B C39B 1.50(2) .
C38B C37' 1.56(2) .
C38B H38E 0.9900 .
C38B H38F 0.9900 .
C38' C39' 1.51(5) .
C38' C37' 1.54(2) .
C38' H38G 0.9900 .
C38' H38H 0.9900 .
C40B C39B 1.62(5) .
C40B H40G 0.9800 .
C40B H40H 0.9800 .
C40B H40I 0.9800 .
C40' C39' 1.54(5) .
C40' H40J 0.9800 .
C40' H40K 0.9800 .
C40' H40L 0.9800 .
C39' H39C 0.9900 .
C39' H39D 0.9900 .
C39B H39G 0.9900 .
C39B H39H 0.9900 .
C37' H37G 0.9900 .
C37' H37H 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
C13C C8C C9C C10C 2.9(11) . .
C13C C8C C9C C7C 178.0(6) . .
Mg5 O9C C19C C18C 4.4(9) 2_656 .
Mg5 O9C C19C C20C -178.4(6) 2_656 .
Mg7 O8C C18C C19C 179.6(6) 2_656 .
Mg5 O8C C18C C19C 6.7(9) 2_656 .
Mg7 O8C C18C C17C -7.2(9) 2_656 .
Mg5 O8C C18C C17C 179.9(6) 2_656 .
Mg7 O8C C18C Mg5 173.0(7) 2_656 2_656
Mg5 O8C C18C Mg7 -173.0(7) 2_656 2_656
O9C C19C C18C O8C -7.8(11) . .
C20C C19C C18C O8C 175.0(7) . .
Mg5 C19C C18C O8C -4.7(7) 2_656 .
O9C C19C C18C C17C 179.1(7) . .
C20C C19C C18C C17C 1.9(12) . .
Mg5 C19C C18C C17C -177.8(8) 2_656 .
O9C C19C C18C Mg5 -3.1(6) . 2_656
C20C C19C C18C Mg5 179.7(8) . 2_656
O9C C19C C18C Mg7 -7(2) . 2_656
C20C C19C C18C Mg7 175.9(16) . 2_656
Mg5 C19C C18C Mg7 -4(2) 2_656 2_656
C20B C15B C16B C17B 1.1(12) . .
C20B C15B C16B C14B 179.9(7) . .
Mg9 O3C C5C C4C 0.9(10) . .
Mg9 O3C C5C C6C 177.0(7) . .
Mg7 O7C C17C C18C -8.0(8) 2_656 .
Mg7 O7C C17C C16C 177.0(5) 2_656 .
O8C C18C C17C O7C 10.6(11) . .
C19C C18C C17C O7C -176.2(7) . .
Mg5 C18C C17C O7C 11(2) 2_656 .
Mg7 C18C C17C O7C 5.6(6) 2_656 .
O8C C18C C17C C16C -174.2(7) . .
C19C C18C C17C C16C -1.0(11) . .
Mg5 C18C C17C C16C -173.9(15) 2_656 .
Mg7 C18C C17C C16C -179.3(6) 2_656 .
O8C C18C C17C Mg7 5.0(6) . 2_656
C19C C18C C17C Mg7 178.2(8) . 2_656
Mg5 C18C C17C Mg7 5.3(18) 2_656 2_656
O3C C5C C6C C1C -179.4(8) . .
C4C C5C C6C C1C -3.4(12) . .
Mg9 C5C C6C C1C -170(3) . .
O3C C5C C6C C7C 0.5(12) . .
C4C C5C C6C C7C 176.5(8) . .
Mg9 C5C C6C C7C 10(3) . .
C1C C6C C7C C29C -32.2(11) . .
C5C C6C C7C C29C 147.9(8) . .
C1C C6C C7C C9C 94.0(8) . .
C5C C6C C7C C9C -85.9(9) . .
C10C C9C C7C C6C 89.8(9) . .
C8C C9C C7C C6C -85.3(8) . .
C10C C9C C7C C29C -144.5(8) . .
C8C C9C C7C C29C 40.4(10) . .
C24C C23C C21C C20C 87.1(10) . .
C22C C23C C21C C20C -89.1(8) . .
C24C C23C C21C C37C -145.4(9) . .
C22C C23C C21C C37C 38.4(10) . .
C38C C37C C21C C23C 62.0(9) . .
C38C C37C C21C C20C -171.8(7) . .
C8C C9C C10C O4C 178.4(7) . .
C7C C9C C10C O4C 3.2(12) . .
C8C C9C C10C C11C -4.8(12) . .
C7C C9C C10C C11C -179.9(7) . .
Mg6 O4C C10C C9C 174.1(7) . .
Mg6 O4C C10C C11C -3.0(8) . .
C16B C15B C20B C19B -1.3(12) . .
C16B C15B C20B C21B -176.2(7) . .
C6A C7A C9A C10A 89.7(8) . .
C29A C7A C9A C10A -141.1(7) . .
C6A C7A C9A C8A -89.4(8) . .
C29A C7A C9A C8A 39.8(9) . .
O7C C17C C16C C15C 175.0(6) . .
C18C C17C C16C C15C 0.1(10) . .
Mg7 C17C C16C C15C -177.1(16) 2_656 .
O7C C17C C16C C14C 1.2(10) . .
C18C C17C C16C C14C -173.7(6) . .
Mg7 C17C C16C C14C 9(2) 2_656 .
Mg1 O4A C10A C11A -3.5(8) . .
Mg1 O4A C10A C9A 178.3(6) . .
C8A C9A C10A C11A -1.6(11) . .
C7A C9A C10A C11A 179.3(7) . .
C8A C9A C10A O4A 176.5(6) . .
C7A C9A C10A O4A -2.6(11) . .
C8A C9A C10A Mg1 -179(100) . .
C7A C9A C10A Mg1 2(3) . .
C26C C27C C22C C23C 3.0(12) . .
C28C C27C C22C C23C -178.1(7) . .
C24C C23C C22C C27C 1.8(12) . .
C21C C23C C22C C27C 178.1(7) . .
Mg9 O10B C24B C25B 5.2(9) . .
Mg9 O10B C24B C23B -176.2(7) . .
C22B C23B C24B O10B -176.3(7) . .
C21B C23B C24B O10B 6.3(12) . .
C22B C23B C24B C25B 2.3(12) . .
C21B C23B C24B C25B -175.1(8) . .
C22B C23B C24B Mg9 172(2) . .
C21B C23B C24B Mg9 -5(3) . .
Mg3 O11A C25A C26A 3.7(13) . .
Mg8 O11A C25A C26A -174.6(7) 2_656 .
Mg3 O11A C25A C24A -175.0(7) . .
Mg8 O11A C25A C24A 6.7(12) 2_656 .
Mg8 O11A C25A Mg3 -178.3(11) 2_656 .
Mg3 O11A C25A Mg8 178.3(11) . 2_656
C17C C16C C15C C20C -0.1(11) . .
C14C C16C C15C C20C 173.4(7) . .
Mg6 O9B C19B C20B 177.7(6) . .
Mg6 O9B C19B C18B -2.7(8) . .
C15B C20B C19B O9B -177.7(7) . .
C21B C20B C19B O9B -2.7(12) . .
C15B C20B C19B C18B 2.7(11) . .
C21B C20B C19B C18B 177.7(7) . .
C15B C20B C19B Mg6 -171.1(18) . .
C21B C20B C19B Mg6 4(3) . .
Mg12 O3B C5B C6B 168.0(6) . .
Mg12 O3B C5B C4B -9.7(8) . .
C3A C2A C28A C41A -144.9(7) . .
C1A C2A C28A C41A 37.0(10) . .
C3A C2A C28A C27A 89.3(8) . .
C1A C2A C28A C27A -88.8(8) . .
C15B C16B C14B C13B -86.8(10) . .
C17B C16B C14B C13B 92.0(9) . .
C15B C16B C14B C33B 37.0(10) . .
C17B C16B C14B C33B -144.2(8) . .
C26C C27C C28C C2C -92.1(10) . .
C22C C27C C28C C2C 89.0(9) . .
C26C C27C C28C C41C 140.5(9) . .
C22C C27C C28C C41C -38.4(11) . .
C2C C28C C41C C42C 67.0(12) . .
C27C C28C C41C C42C -166.2(10) . .
Mg5 O7B C17B C18B -1.0(9) . .
Mg5 O7B C17B C16B 179.5(6) . .
C15B C16B C17B O7B 176.9(7) . .
C14B C16B C17B O7B -2.0(11) . .
C15B C16B C17B C18B -2.5(11) . .
C14B C16B C17B C18B 178.6(7) . .
C15B C16B C17B Mg5 178.2(18) . .
C14B C16B C17B Mg5 -1(3) . .
Mg1 O5A C11A C12A 176.1(6) . .
Mg11 O5A C11A C12A 8.8(9) 2_656 .
Mg1 O5A C11A C10A -4.0(9) . .
Mg11 O5A C11A C10A -171.3(6) 2_656 .
Mg1 O5A C11A Mg11 167.3(7) . 2_656
Mg11 O5A C11A Mg1 -167.3(7) 2_656 .
O4A C10A C11A O5A 5.2(11) . .
C9A C10A C11A O5A -176.5(7) . .
Mg1 C10A C11A O5A 2.7(6) . .
O4A C10A C11A C12A -174.8(7) . .
C9A C10A C11A C12A 3.4(12) . .
Mg1 C10A C11A C12A -177.3(8) . .
O4A C10A C11A Mg11 -15(2) . 2_656
C9A C10A C11A Mg11 163.0(15) . 2_656
Mg1 C10A C11A Mg11 -17.7(18) . 2_656
O4A C10A C11A Mg1 2.5(6) . .
C9A C10A C11A Mg1 -179.3(7) . .
C9A C7A C6A C5A -86.1(8) . .
C29A C7A C6A C5A 146.7(7) . .
C9A C7A C6A C1A 93.6(7) . .
C29A C7A C6A C1A -33.5(10) . .
Mg3 O12A C26A C25A -0.5(9) . .
Mg3 O12A C26A C27A 176.8(6) . .
O11A C25A C26A O12A -2.2(14) . .
C24A C25A C26A O12A 176.5(8) . .
Mg3 C25A C26A O12A 0.4(7) . .
Mg8 C25A C26A O12A -14(3) 2_656 .
O11A C25A C26A C27A -179.6(9) . .
C24A C25A C26A C27A -0.9(13) . .
Mg3 C25A C26A C27A -177.1(7) . .
Mg8 C25A C26A C27A 168.2(19) 2_656 .
O11A C25A C26A Mg3 -2.6(9) . .
C24A C25A C26A Mg3 176.1(9) . .
Mg8 C25A C26A Mg3 -15(2) 2_656 .
Mg7 O6C C12C C13C -172.6(6) . .
Mg7 O6C C12C C11C 4.9(8) . .
C5A C6A C1A C2A -0.4(10) . .
C7A C6A C1A C2A 179.8(6) . .
C3A C2A C1A C6A -0.2(10) . .
C28A C2A C1A C6A 178.0(6) . .
C16A C15A C20A C19A 0.7(12) . .
C16A C15A C20A C21A -178.4(7) . .
Mg6 O8B C18B C17B -172.7(6) . .
Mg5 O8B C18B C17B -2.3(10) . .
Mg6 O8B C18B C19B 5.0(9) . .
Mg5 O8B C18B C19B 175.4(6) . .
Mg6 O8B C18B Mg5 -170.4(7) . .
Mg5 O8B C18B Mg6 170.4(7) . .
O7B C17B C18B O8B 2.3(12) . .
C16B C17B C18B O8B -178.2(7) . .
Mg5 C17B C18B O8B 1.6(7) . .
O7B C17B C18B C19B -175.4(7) . .
C16B C17B C18B C19B 4.1(12) . .
Mg5 C17B C18B C19B -176.1(8) . .
O7B C17B C18B Mg5 0.7(6) . .
C16B C17B C18B Mg5 -179.8(7) . .
O7B C17B C18B Mg6 -13(2) . .
C16B C17B C18B Mg6 166.6(14) . .
Mg5 C17B C18B Mg6 -13.6(17) . .
O9B C19B C18B O8B -1.5(11) . .
C20B C19B C18B O8B 178.1(7) . .
Mg6 C19B C18B O8B -3.5(6) . .
O9B C19B C18B C17B 176.2(7) . .
C20B C19B C18B C17B -4.2(12) . .
Mg6 C19B C18B C17B 174.3(8) . .
O9B C19B C18B Mg5 9(2) . .
C20B C19B C18B Mg5 -171.7(15) . .
Mg6 C19B C18B Mg5 6.8(18) . .
O9B C19B C18B Mg6 1.9(6) . .
C20B C19B C18B Mg6 -178.5(7) . .
C41C C28C C2C C1C 36.7(11) . .
C27C C28C C2C C1C -91.6(9) . .
C41C C28C C2C C3C -151.9(8) . .
C27C C28C C2C C3C 79.8(9) . .
C9C C8C C13C C12C -2.1(11) . .
C9C C8C C13C C14C 178.4(7) . .
O6C C12C C13C C8C -179.3(7) . .
C11C C12C C13C C8C 3.3(11) . .
Mg7 C12C C13C C8C 160.5(17) . .
O6C C12C C13C C14C 0.1(11) . .
C11C C12C C13C C14C -177.2(7) . .
Mg7 C12C C13C C14C -20(2) . .
Mg12 O1A C3A C2A -171.3(6) . .
Mg12 O1A C3A C4A 9.6(7) . .
C1A C2A C3A O1A 178.1(6) . .
C28A C2A C3A O1A -0.1(11) . .
C1A C2A C3A C4A -2.8(10) . .
C28A C2A C3A C4A 179.0(6) . .
C1A C2A C3A Mg12 155.4(17) . .
C28A C2A C3A Mg12 -23(2) . .
C16C C15C C20C C19C 0.9(11) . .
C16C C15C C20C C21C -179.3(7) . .
O9C C19C C20C C15C -178.9(7) . .
C18C C19C C20C C15C -1.8(12) . .
Mg5 C19C C20C C15C 177.1(18) 2_656 .
O9C C19C C20C C21C 1.3(11) . .
C18C C19C C20C C21C 178.4(7) . .
Mg5 C19C C20C C21C -3(3) 2_656 .
C23C C21C C20C C15C 92.1(8) . .
C37C C21C C20C C15C -36.0(10) . .
C23C C21C C20C C19C -88.1(9) . .
C37C C21C C20C C19C 143.8(7) . .
Mg8 O10A C24A C25A -5.0(9) 2_656 .
Mg8 O10A C24A C23A 172.9(6) 2_656 .
O11A C25A C24A O10A -1.2(13) . .
C26A C25A C24A O10A -179.9(8) . .
Mg3 C25A C24A O10A -12(2) . .
Mg8 C25A C24A O10A 3.5(6) 2_656 .
O11A C25A C24A C23A -179.2(9) . .
C26A C25A C24A C23A 2.1(13) . .
Mg3 C25A C24A C23A 170.1(17) . .
Mg8 C25A C24A C23A -174.6(7) 2_656 .
O11A C25A C24A Mg8 -4.6(8) . 2_656
C26A C25A C24A Mg8 176.6(9) . 2_656
Mg3 C25A C24A Mg8 -15(2) . 2_656
C5C C6C C1C C2C -0.1(12) . .
C7C C6C C1C C2C 180.0(7) . .
C3C C2C C1C C6C 3.7(11) . .
C28C C2C C1C C6C 175.2(7) . .
C15A C20A C21A C23A 91.5(8) . .
C19A C20A C21A C23A -87.6(9) . .
C15A C20A C21A C37A -36.3(10) . .
C19A C20A C21A C37A 144.7(8) . .
C6A C7A C29A C30A -175.9(8) . .
C9A C7A C29A C30A 58.1(10) . .
C21C C37C C38C C39C 164.2(8) . .
Mg11 O1B C3B C4B -2.6(8) . .
Mg11 O1B C3B C2B 177.7(6) . .
C1A C6A C5A O3A 178.3(6) . .
C7A C6A C5A O3A -1.9(10) . .
C1A C6A C5A C4A 3.9(10) . .
C7A C6A C5A C4A -176.3(6) . .
C1A C6A C5A Mg1 154.8(16) . 2_656
C7A C6A C5A Mg1 -25(2) . 2_656
Mg1 O3A C5A C6A -171.1(6) 2_656 .
Mg1 O3A C5A C4A 3.6(7) 2_656 .
Mg11 O6A C12A C11A -0.9(9) 2_656 .
Mg11 O6A C12A C13A 177.5(6) 2_656 .
O5A C11A C12A O6A -5.6(11) . .
C10A C11A C12A O6A 174.5(7) . .
Mg11 C11A C12A O6A 0.6(6) 2_656 .
Mg1 C11A C12A O6A 2(2) . .
O5A C11A C12A C13A 176.0(7) . .
C10A C11A C12A C13A -3.9(11) . .
Mg11 C11A C12A C13A -177.7(7) 2_656 .
Mg1 C11A C12A C13A -176.3(12) . .
O5A C11A C12A Mg11 -6.2(6) . 2_656
C10A C11A C12A Mg11 173.9(7) . 2_656
Mg1 C11A C12A Mg11 1.4(16) . 2_656
C22C C23C C24C O10C 177.7(9) . .
C21C C23C C24C O10C 1.4(15) . .
C22C C23C C24C C25C -7.3(15) . .
C21C C23C C24C C25C 176.4(9) . .
Mg4 O10C C24C C23C 177.1(9) 2_656 .
Mg4 O10C C24C C25C 1.5(12) 2_656 .
C2B C28B C41B C42B 62.5(12) . .
C27B C28B C41B C42B -175.7(9) . .
Mg10 O11B C25B C24B 173.3(7) . .
Mg9 O11B C25B C24B 6.2(11) . .
Mg10 O11B C25B C26B -9.1(11) . .
Mg9 O11B C25B C26B -176.2(7) . .
Mg10 O11B C25B Mg9 167.1(9) . .
Mg9 O11B C25B Mg10 -167.1(9) . .
O10B C24B C25B O11B -8.2(13) . .
C23B C24B C25B O11B 173.1(8) . .
Mg9 C24B C25B O11B -4.5(8) . .
O10B C24B C25B C26B 174.3(8) . .
C23B C24B C25B C26B -4.4(12) . .
Mg9 C24B C25B C26B 178.0(8) . .
O10B C24B C25B Mg9 -3.7(7) . .
C23B C24B C25B Mg9 177.6(8) . .
O10B C24B C25B Mg10 7(3) . .
C23B C24B C25B Mg10 -171.9(17) . .
Mg9 C24B C25B Mg10 10(2) . .
Mg2 O2 C4C C3C 17.7(12) 2_656 .
Mg9 O2 C4C C3C 176.6(7) . .
Mg2 O2 C4C C5C -169.4(8) 2_656 .
Mg9 O2 C4C C5C -10.5(12) . .
Mg9 O2 C4C Mg2 158.8(8) . 2_656
Mg2 O2 C4C Mg9 -158.8(8) 2_656 .
O3C C5C C4C O2 6.7(14) . .
C6C C5C C4C O2 -169.7(8) . .
Mg9 C5C C4C O2 7.4(8) . .
O3C C5C C4C C3C 179.7(8) . .
C6C C5C C4C C3C 3.3(14) . .
Mg9 C5C C4C C3C -179.7(10) . .
O3C C5C C4C Mg2 -17(3) . 2_656
C6C C5C C4C Mg2 166.9(18) . 2_656
Mg9 C5C C4C Mg2 -16(2) . 2_656
O3C C5C C4C Mg9 -0.7(7) . .
C6C C5C C4C Mg9 -177.0(8) . .
C31C C30C C29C C7C 56.5(13) . .
C6C C7C C29C C30C -175.6(8) . .
C9C C7C C29C C30C 61.1(10) . .
Mg12 O2A C4A C3A -13.8(8) . .
Mg1 O2A C4A C3A 177.6(5) 2_656 .
Mg12 O2A C4A C5A 163.5(5) . .
Mg1 O2A C4A C5A -5.1(9) 2_656 .
Mg1 O2A C4A Mg12 -168.6(7) 2_656 .
Mg12 O2A C4A Mg1 168.6(7) . 2_656
O1A C3A C4A O2A 2.8(10) . .
C2A C3A C4A O2A -176.4(7) . .
Mg12 C3A C4A O2A 9.6(6) . .
O1A C3A C4A C5A -174.7(6) . .
C2A C3A C4A C5A 6.2(10) . .
Mg12 C3A C4A C5A -167.8(6) . .
O1A C3A C4A Mg12 -6.8(5) . .
C2A C3A C4A Mg12 174.0(7) . .
O1A C3A C4A Mg1 9(2) . 2_656
C2A C3A C4A Mg1 -170.1(14) . 2_656
Mg12 C3A C4A Mg1 15.8(17) . 2_656
C6A C5A C4A O2A 175.9(7) . .
O3A C5A C4A O2A 1.1(10) . .
Mg1 C5A C4A O2A 3.6(6) 2_656 .
C6A C5A C4A C3A -6.7(10) . .
O3A C5A C4A C3A 178.5(6) . .
Mg1 C5A C4A C3A -179.0(6) 2_656 .
C6A C5A C4A Mg12 -149.1(12) . .
O3A C5A C4A Mg12 36.2(19) . .
Mg1 C5A C4A Mg12 38.7(15) 2_656 .
C6A C5A C4A Mg1 172.2(7) . 2_656
O3A C5A C4A Mg1 -2.6(5) . 2_656
C10B C9B C8B C13B 2.2(11) . .
C7B C9B C8B C13B -177.6(8) . .
Mg4 O6B C12B C11B 10.1(10) . .
Mg4 O6B C12B C13B -170.0(7) . .
C20A C15A C16A C17A 2.3(12) . .
C20A C15A C16A C14A 176.5(6) . .
Mg2 O1C C3C C4C -1.5(10) 2_656 .
Mg2 O1C C3C C2C 173.9(7) 2_656 .
O2 C4C C3C O1C -11.5(13) . .
C5C C4C C3C O1C 175.7(8) . .
Mg2 C4C C3C O1C 1.0(7) 2_656 .
Mg9 C4C C3C O1C -3(3) . .
O2 C4C C3C C2C 173.1(8) . .
C5C C4C C3C C2C 0.3(14) . .
Mg2 C4C C3C C2C -174.4(8) 2_656 .
Mg9 C4C C3C C2C -179(2) . .
O2 C4C C3C Mg2 -12.5(8) . 2_656
C5C C4C C3C Mg2 174.7(10) . 2_656
Mg9 C4C C3C Mg2 -4(2) . 2_656
C1C C2C C3C O1C -178.7(7) . .
C28C C2C C3C O1C 9.2(12) . .
C1C C2C C3C C4C -3.7(12) . .
C28C C2C C3C C4C -175.7(8) . .
C1C C2C C3C Mg2 -163(2) . 2_656
C28C C2C C3C Mg2 25(3) . 2_656
C8B C9B C10B O4B 179.6(8) . .
C7B C9B C10B O4B -0.6(14) . .
C8B C9B C10B C11B -1.1(13) . .
C7B C9B C10B C11B 178.7(8) . .
C8B C9B C10B Mg3 176(2) . .
C7B C9B C10B Mg3 -4(3) . .
Mg3 O4B C10B C9B -178.7(7) . .
Mg3 O4B C10B C11B 1.9(10) . .
O1B C3B C2B C1B 177.7(6) . .
C4B C3B C2B C1B -2.0(11) . .
Mg11 C3B C2B C1B -176.4(17) . .
O1B C3B C2B C28B 0.4(11) . .
C4B C3B C2B C28B -179.2(6) . .
Mg11 C3B C2B C28B 6(2) . .
C41B C28B C2B C1B 37.1(10) . .
C27B C28B C2B C1B -88.6(9) . .
C41B C28B C2B C3B -145.9(8) . .
C27B C28B C2B C3B 88.4(8) . .
Mg6 O5C C11C C12C -179.6(7) . .
Mg7 O5C C11C C12C -8.0(10) . .
Mg6 O5C C11C C10C 5.3(10) . .
Mg7 O5C C11C C10C 176.8(7) . .
Mg7 O5C C11C Mg6 171.5(7) . .
Mg6 O5C C11C Mg7 -171.5(7) . .
O6C C12C C11C O5C 2.1(12) . .
C13C C12C C11C O5C 179.7(7) . .
Mg7 C12C C11C O5C 5.6(7) . .
O6C C12C C11C C10C 177.5(7) . .
C13C C12C C11C C10C -5.0(12) . .
Mg7 C12C C11C C10C -179.1(8) . .
O6C C12C C11C Mg6 1(3) . .
C13C C12C C11C Mg6 178.7(17) . .
Mg7 C12C C11C Mg6 5(2) . .
O6C C12C C11C Mg7 -3.5(6) . .
C13C C12C C11C Mg7 174.1(7) . .
C9C C10C C11C O5C -178.9(8) . .
O4C C10C C11C O5C -1.6(11) . .
C9C C10C C11C C12C 5.8(13) . .
O4C C10C C11C C12C -176.9(7) . .
C9C C10C C11C Mg6 -175.3(7) . .
O4C C10C C11C Mg6 2.0(5) . .
C9C C10C C11C Mg7 -170.8(19) . .
O4C C10C C11C Mg7 7(3) . .
Mg11 O2B C4B C3B 2.6(10) . .
Mg12 O2B C4B C3B -166.6(6) . .
Mg11 O2B C4B C5B 179.4(6) . .
Mg12 O2B C4B C5B 10.3(9) . .
Mg12 O2B C4B Mg11 -169.2(7) . .
Mg11 O2B C4B Mg12 169.2(7) . .
O1B C3B C4B O2B 0.0(11) . .
C2B C3B C4B O2B 179.7(7) . .
Mg11 C3B C4B O2B -1.8(7) . .
O1B C3B C4B C5B -176.9(7) . .
C2B C3B C4B C5B 2.8(12) . .
Mg11 C3B C4B C5B -178.7(7) . .
O1B C3B C4B Mg11 1.8(6) . .
C2B C3B C4B Mg11 -178.5(7) . .
O1B C3B C4B Mg12 -28(2) . .
C2B C3B C4B Mg12 151.8(13) . .
Mg11 C3B C4B Mg12 -29.7(16) . .
C6B C5B C4B O2B -178.0(7) . .
O3B C5B C4B O2B -0.1(11) . .
C6B C5B C4B C3B -1.0(11) . .
O3B C5B C4B C3B 176.8(7) . .
C6B C5B C4B Mg11 -176.5(17) . .
O3B C5B C4B Mg11 1(2) . .
C6B C5B C4B Mg12 -170.9(7) . .
O3B C5B C4B Mg12 6.9(6) . .
Mg7 O7O C4S N2S 165.2(8) . .
C6S N2S C4S O7O 178.0(13) . .
C5S N2S C4S O7O 3(3) . .
Mg2 O9A C19A C18A 8.0(12) . .
Mg2 O9A C19A C20A -179.1(7) . .
C15A C20A C19A O9A -178.8(8) . .
C21A C20A C19A O9A 0.3(13) . .
C15A C20A C19A C18A -6.0(14) . .
C21A C20A C19A C18A 173.1(9) . .
C15A C20A C19A Mg2 179(3) . .
C21A C20A C19A Mg2 -2(3) . .
C3W C2W N1W C5W 31(3) . .
C1W C2W N1W C5W 148(3) . .
Mg4 O5B C11B C12B -6.9(13) . .
Mg3 O5B C11B C12B 177.4(7) . .
Mg4 O5B C11B C10B 173.4(8) . .
Mg3 O5B C11B C10B -2.3(13) . .
Mg3 O5B C11B Mg4 -175.7(11) . .
Mg4 O5B C11B Mg3 175.7(11) . .
O6B C12B C11B O5B -2.3(14) . .
C13B C12B C11B O5B 177.8(9) . .
Mg4 C12B C11B O5B 4.9(9) . .
O6B C12B C11B C10B 177.4(8) . .
C13B C12B C11B C10B -2.5(13) . .
Mg4 C12B C11B C10B -175.4(9) . .
O6B C12B C11B Mg4 -7.2(7) . .
C13B C12B C11B Mg4 172.9(8) . .
O6B C12B C11B Mg3 4(3) . .
C13B C12B C11B Mg3 -176(2) . .
Mg4 C12B C11B Mg3 12(2) . .
C9B C10B C11B O5B -179.1(9) . .
O4B C10B C11B O5B 0.4(14) . .
Mg3 C10B C11B O5B 1.7(9) . .
C9B C10B C11B C12B 1.2(13) . .
O4B C10B C11B C12B -179.4(8) . .
Mg3 C10B C11B C12B -178.1(9) . .
C9B C10B C11B Mg4 -162(2) . .
O4B C10B C11B Mg4 18(3) . .
Mg3 C10B C11B Mg4 19(3) . .
C9B C10B C11B Mg3 179.3(8) . .
O4B C10B C11B Mg3 -1.3(7) . .
C9B C8B C13B C12B -3.3(11) . .
C9B C8B C13B C14B -176.5(8) . .
O6B C12B C13B C8B -176.3(7) . .
C11B C12B C13B C8B 3.5(13) . .
Mg4 C12B C13B C8B 161.0(17) . .
O6B C12B C13B C14B -2.9(12) . .
C11B C12B C13B C14B 177.0(8) . .
Mg4 C12B C13B C14B -26(3) . .
C16B C14B C13B C8B 87.4(10) . .
C33B C14B C13B C8B -37.8(11) . .
C16B C14B C13B C12B -85.6(10) . .
C33B C14B C13B C12B 149.2(8) . .
C24B C23B C21B C20B 83.9(10) . .
C22B C23B C21B C20B -93.2(9) . .
C24B C23B C21B C37' -146.3(8) . .
C22B C23B C21B C37' 36.5(11) . .
C24B C23B C21B C37B -146.3(8) . .
C22B C23B C21B C37B 36.5(11) . .
C19B C20B C21B C23B -89.1(9) . .
C15B C20B C21B C23B 85.7(10) . .
C19B C20B C21B C37' 142.2(8) . .
C15B C20B C21B C37' -43.0(11) . .
C19B C20B C21B C37B 142.2(8) . .
C15B C20B C21B C37B -43.0(11) . .
C38' C37B C21B C23B -175.2(13) . .
C38B C37B C21B C23B 63.2(12) . .
C38' C37B C21B C20B -46.6(15) . .
C38B C37B C21B C20B -168.1(10) . .
C38' C37B C21B C37' 0(33) . .
C38B C37B C21B C37' 0(100) . .
C10A C9A C8A C13A 0.6(10) . .
C7A C9A C8A C13A 179.6(7) . .
O3B C5B C6B C1B -179.1(7) . .
C4B C5B C6B C1B -1.5(11) . .
O3B C5B C6B C7B 1.2(11) . .
C4B C5B C6B C7B 178.7(7) . .
C24B C23B C22B C27B -0.2(10) . .
C21B C23B C22B C27B 177.0(8) . .
C9A C8A C13A C12A -1.2(10) . .
C9A C8A C13A C14A -178.9(7) . .
O6A C12A C13A C8A -175.6(6) . .
C11A C12A C13A C8A 2.8(11) . .
Mg11 C12A C13A C8A -168.7(17) 2_656 .
O6A C12A C13A C14A 2.2(11) . .
C11A C12A C13A C14A -179.4(7) . .
Mg11 C12A C13A C14A 9(3) 2_656 .
C30B C29B C7B C9B 64.4(11) . .
C30B C29B C7B C6B -168.4(8) . .
C10B C9B C7B C29B -144.5(9) . .
C8B C9B C7B C29B 35.3(11) . .
C10B C9B C7B C6B 84.7(9) . .
C8B C9B C7B C6B -95.5(8) . .
C1B C6B C7B C29B -38.4(10) . .
C5B C6B C7B C29B 141.3(8) . .
C1B C6B C7B C9B 93.3(8) . .
C5B C6B C7B C9B -87.0(8) . .
Mg8 O12C C26C C27C 175.1(8) . .
Mg8 O12C C26C C25C -2.1(13) . .
C22C C27C C26C O12C -179.3(9) . .
C28C C27C C26C O12C 1.8(16) . .
C22C C27C C26C C25C -2.2(16) . .
C28C C27C C26C C25C 178.9(10) . .
C22C C27C C26C Mg8 -166(3) . .
C28C C27C C26C Mg8 15(4) . .
C37C C38C C39C C40C 58.3(13) . .
C8A C13A C14A C33A -41.9(10) . .
C12A C13A C14A C33A 140.3(7) . .
C8A C13A C14A C16A 86.5(8) . .
C12A C13A C14A C16A -91.2(8) . .
C34A C33A C14A C13A -57.6(10) . .
C34A C33A C14A C16A 175.6(7) . .
C17A C16A C14A C13A 83.2(9) . .
C15A C16A C14A C13A -91.0(8) . .
C17A C16A C14A C33A -147.3(8) . .
C15A C16A C14A C33A 38.5(10) . .
C23B C22B C27B C26B 0.3(11) . .
C23B C22B C27B C28B -180.0(7) . .
C41B C28B C27B C22B -30.4(10) . .
C2B C28B C27B C22B 93.5(8) . .
C41B C28B C27B C26B 149.3(9) . .
C2B C28B C27B C26B -86.8(9) . .
C22B C27B C26B O12B -177.5(8) . .
C28B C27B C26B O12B 2.8(13) . .
C22B C27B C26B C25B -2.5(13) . .
C28B C27B C26B C25B 177.8(8) . .
C22B C27B C26B Mg10 -179(100) . .
C28B C27B C26B Mg10 1(3) . .
Mg10 O12B C26B C27B -179.3(7) . .
Mg10 O12B C26B C25B 5.5(10) . .
O11B C25B C26B C27B -173.2(8) . .
C24B C25B C26B C27B 4.5(13) . .
Mg9 C25B C26B C27B 178.2(15) . .
Mg10 C25B C26B C27B -179.2(9) . .
O11B C25B C26B O12B 2.2(12) . .
C24B C25B C26B O12B 179.8(8) . .
Mg9 C25B C26B O12B -6(3) . .
Mg10 C25B C26B O12B -3.8(7) . .
O11B C25B C26B Mg10 6.0(7) . .
C24B C25B C26B Mg10 -176.3(8) . .
Mg9 C25B C26B Mg10 -3(2) . .
C23A C22A C27A C26A -1.4(11) . .
C23A C22A C27A C28A -178.9(7) . .
O12A C26A C27A C22A -176.7(7) . .
C25A C26A C27A C22A 0.5(11) . .
Mg3 C26A C27A C22A -166(2) . .
O12A C26A C27A C28A 1.0(11) . .
C25A C26A C27A C28A 178.2(7) . .
Mg3 C26A C27A C28A 11(3) . .
C2A C28A C27A C22A 90.6(9) . .
C41A C28A C27A C22A -36.4(10) . .
C2A C28A C27A C26A -86.9(8) . .
C41A C28A C27A C26A 146.1(7) . .
Mg8 O11C C25C C26C 9.0(16) . .
Mg4 O11C C25C C26C 173.5(10) 2_656 .
Mg8 O11C C25C C24C -170.1(9) . .
Mg4 O11C C25C C24C -5.6(16) 2_656 .
Mg4 O11C C25C Mg8 164.5(12) 2_656 .
Mg8 O11C C25C Mg4 -164.5(12) . 2_656
O12C C26C C25C O11C -4.8(18) . .
C27C C26C C25C O11C 178.0(11) . .
Mg8 C26C C25C O11C -6.3(11) . .
O12C C26C C25C C24C 174.3(10) . .
C27C C26C C25C C24C -2.9(18) . .
Mg8 C26C C25C C24C 172.8(11) . .
O12C C26C C25C Mg8 1.5(9) . .
C27C C26C C25C Mg8 -175.7(11) . .
O12C C26C C25C Mg4 9(4) . 2_656
C27C C26C C25C Mg4 -168(2) . 2_656
Mg8 C26C C25C Mg4 8(3) . 2_656
C23C C24C C25C O11C -173.0(11) . .
O10C C24C C25C O11C 2.7(17) . .
C23C C24C C25C C26C 8.0(18) . .
O10C C24C C25C C26C -176.3(10) . .
C23C C24C C25C Mg8 162(3) . .
O10C C24C C25C Mg8 -22(4) . .
C23C C24C C25C Mg4 -176.7(10) . 2_656
O10C C24C C25C Mg4 -1.1(8) . 2_656
C16B C14B C33B C34B 176.8(9) . .
C13B C14B C33B C34B -58.9(12) . .
C14C C33C C34C C35C 174.6(13) . .
C7B C29B C30B C31B -175.7(11) . .
C2A C28A C41A C42A 172.8(7) . .
C27A C28A C41A C42A -63.4(10) . .
Mg10 O8A C18A C19A -174.7(10) 2_656 .
Mg2 O8A C18A C19A -0.2(18) . .
Mg10 O8A C18A C17A -1.6(18) 2_656 .
Mg2 O8A C18A C17A 172.8(9) . .
Mg2 O8A C18A Mg10 174.4(18) . 2_656
Mg10 O8A C18A Mg2 -174.4(18) 2_656 .
O9A C19A C18A O8A -5.6(19) . .
C20A C19A C18A O8A -178.7(12) . .
Mg2 C19A C18A O8A 0.2(13) . .
O9A C19A C18A C17A -178.6(10) . .
C20A C19A C18A C17A 8.3(17) . .
Mg2 C19A C18A C17A -172.9(11) . .
O9A C19A C18A Mg10 -17(3) . 2_656
C20A C19A C18A Mg10 170(2) . 2_656
Mg2 C19A C18A Mg10 -11(3) . 2_656
O9A C19A C18A Mg2 -5.8(9) . .
C20A C19A C18A Mg2 -178.8(10) . .
C8C C13C C14C C16C 91.0(8) . .
C12C C13C C14C C16C -88.4(8) . .
C8C C13C C14C C33C -37.2(10) . .
C12C C13C C14C C33C 143.4(7) . .
C15C C16C C14C C13C -88.5(8) . .
C17C C16C C14C C13C 84.9(8) . .
C15C C16C C14C C33C 41.0(9) . .
C17C C16C C14C C33C -145.6(7) . .
C34C C33C C14C C13C -59.3(10) . .
C34C C33C C14C C16C 172.3(7) . .
Mg6 O6I C1Q O9I -49(2) . .
Mg6 O6I C1Q C2Q 129.8(14) . .
Mg9 O9I C1Q O6I 74(2) . .
Mg9 O9I C1Q C2Q -104.8(16) . .
C2P C3P C4P C5P 37.2(18) . .
C23A C21A C37A C38A 60.6(10) . .
C20A C21A C37A C38A -174.1(8) . .
C28A C41A C42A C43A -162.2(8) . .
C21A C37A C38A C39A 158.6(14) . .
C15A C16A C17A O7A 178.1(8) . .
C14A C16A C17A O7A 3.7(13) . .
C15A C16A C17A C18A 0.0(13) . .
C14A C16A C17A C18A -174.4(9) . .
C15A C16A C17A Mg10 -178(2) . 2_656
C14A C16A C17A Mg10 8(3) . 2_656
Mg10 O7A C17A C16A 178.6(7) 2_656 .
Mg10 O7A C17A C18A -3.2(11) 2_656 .
O8A C18A C17A C16A -178.4(12) . .
C19A C18A C17A C16A -5.3(16) . .
Mg10 C18A C17A C16A -179.5(9) 2_656 .
Mg2 C18A C17A C16A -162(2) . .
O8A C18A C17A O7A 3.3(17) . .
C19A C18A C17A O7A 176.4(10) . .
Mg10 C18A C17A O7A 2.2(7) 2_656 .
Mg2 C18A C17A O7A 20(3) . .
O8A C18A C17A Mg10 1.1(12) . 2_656
C19A C18A C17A Mg10 174.2(12) . 2_656
Mg2 C18A C17A Mg10 17(2) . 2_656
C29C C30C C31C C32C 175.1(13) . .
C5B C6B C1B C2B 2.4(11) . .
C7B C6B C1B C2B -177.9(7) . .
C3B C2B C1B C6B -0.7(11) . .
C28B C2B C1B C6B 176.4(6) . .
C27A C22A C23A C24A 2.6(12) . .
C27A C22A C23A C21A 176.9(7) . .
O10A C24A C23A C22A 179.4(7) . .
C25A C24A C23A C22A -2.8(12) . .
Mg8 C24A C23A C22A -161(2) 2_656 .
O10A C24A C23A C21A 4.6(11) . .
C25A C24A C23A C21A -177.6(7) . .
Mg8 C24A C23A C21A 24(3) 2_656 .
C20A C21A C23A C22A -88.0(9) . .
C37A C21A C23A C22A 39.6(11) . .
C20A C21A C23A C24A 86.3(8) . .
C37A C21A C23A C24A -146.1(7) . .
C7A C29A C30A C31A 179.8(13) . .
C41A C42A C43A C44A -63.6(12) . .
Mg11 O11I C1P O10I -46(2) . .
Mg11 O11I C1P C2P 128.1(13) . .
Mg10 O10I C1P O11I 77(2) . .
Mg10 O10I C1P C2P -97.3(18) . .
C14A C33A C34A C35A -160.1(12) . .
C14B C33B C34B C35B -160(3) . .
Mg8 O8I C1W O2I -32(10) . .
Mg8 O8I C1W C2W 140(3) . .
Mg2 O2I C1W O8I 73(8) 2_656 .
Mg2 O2I C1W C2W -99(5) 2_656 .
N1W C2W C1W O8I -169(4) . .
C3W C2W C1W O8I -62(5) . .
N1W C2W C1W O2I 3(5) . .
C3W C2W C1W O2I 111(4) . .
C5Q N1Q C2Q C1Q 144.5(14) . .
C5Q N1Q C2Q C3Q 15.7(19) . .
O6I C1Q C2Q N1Q 175.5(11) . .
O9I C1Q C2Q N1Q -5.4(17) . .
O6I C1Q C2Q C3Q -65(2) . .
O9I C1Q C2Q C3Q 114.4(16) . .
C4Q C3Q C2Q N1Q -27(2) . .
C4Q C3Q C2Q C1Q -151.5(19) . .
C2Q N1Q C5Q C4Q -1(2) . .
C2W N1W C5W C4W -10(4) . .
Mg1 O1O C1S N1S 166.6(16) . .
C3S N1S C1S O1O 5(3) . .
C2S N1S C1S O1O -175.5(19) . .
N1W C2W C3W C4W -40.5(18) . .
C1W C2W C3W C4W -150(3) . .
C28C C41C C42C C43C -175.5(18) . .
C2Q C3Q C4Q C5Q 27(3) . .
N1Q C5Q C4Q C3Q -16(3) . .
C5P N1P C2P C1P 148.7(15) . .
C5P N1P C2P C3P 14.5(17) . .
O11I C1P C2P N1P 176.9(13) . .
O10I C1P C2P N1P -9(2) . .
O11I C1P C2P C3P -63.0(18) . .
O10I C1P C2P C3P 111.6(15) . .
C4P C3P C2P N1P -32.8(17) . .
C4P C3P C2P C1P -160.1(14) . .
C33C C34C C35C C36C -164.4(16) . .
C2P N1P C5P C4P 4.7(19) . .
C3P C4P C5P N1P -26.3(19) . .
N1W C5W C4W C3W -17(4) . .
C2W C3W C4W C5W 38(4) . .
C33A C34A C35A C36A 173(3) . .
C28B C41B C42B C43B 156(3) . .
C37A C38A C39A C40A 50(2) . .
C41C C42C C43C C44C 178(3) . .
C33B C34B C35B C36B 178(3) . .
C29A C30A C31A C32A 166(3) . .
C29B C30B C31B C32B -127(4) . .
C41B C42B C43B C44B -104(4) . .
C38' C37B C38B C39B 56(2) . .
C21B C37B C38B C39B -178.6(19) . .
C38' C37B C38B C37' 0(100) . .
C21B C37B C38B C37' 0(100) . .
C38B C37B C38' C39' 56(5) . .
C21B C37B C38' C39' -69(6) . .
C38B C37B C38' C37' 0(100) . .
C21B C37B C38' C37' 0(100) . .
C37' C38' C39' C40' -176(7) . .
C37B C38' C39' C40' -176(7) . .
C37' C38B C39B C40B -180(5) . .
C37B C38B C39B C40B -180(5) . .
C39' C38' C37' C38B 56(5) . .
C37B C38' C37' C38B 0(100) . .
C39' C38' C37' C21B -69(5) . .
C37B C38' C37' C21B 0(40) . .
C39B C38B C37' C38' 56(2) . .
C37B C38B C37' C38' 0(100) . .
C39B C38B C37' C21B -178.6(19) . .
C37B C38B C37' C21B 0(74) . .
C23B C21B C37' C38' -175.2(13) . .
C20B C21B C37' C38' -46.6(15) . .
C37B C21B C37' C38' 0(100) . .
C23B C21B C37' C38B 63.2(12) . .
C20B C21B C37' C38B -168.1(10) . .
C37B C21B C37' C38B 0(100) . .
