# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1550206'
_audit_update_record             
;
2017-05-16 deposited with the CCDC.
2017-10-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_1                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         13 Report
RESPONSE: Due to disorder, part of C-alkyl tails of pyrogallol[4]arene, proline and solvent molecules were refined isotropically.
;
_vrf_PLAT213_1                   
;
PROBLEM: Atom C2A             has ADP max/min Ratio .....       10.5 oblate
RESPONSE: This may be due to disorder of C-alkyl tails of pyrogallol[4]arene.
;
_vrf_PLAT241_1                   
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C1W Check
RESPONSE: This may be due to disorder of proline molecule.
;
_vrf_PLAT410_1                   
;
PROBLEM: Short Intra H...H Contact   H36G   ..  H39H    .       1.58 Ang.
RESPONSE: This is due to disorder in the C-alkyl tail of pyrogallol[4]arene.
;
_vrf_PLAT411_1                   
;
PROBLEM: Short Inter H...H Contact   H35C   ..  H35D    .       1.79 Ang.
RESPONSE: This is due to disorder in the C-alkyl tail of pyrogallol[4]arene.
;
_vrf_PLAT412_1                   
;
PROBLEM: Short Intra XH3 .. XHn     H32A   ..  H43F    ..       1.00 Ang.
RESPONSE: this is due to disorder in the C-alkyl tail of pyrogallol[4]arene.
;
_vrf_PLAT413_1                   
;
PROBLEM: Short Inter XH3 .. XHn     H35A   ..  H44G    ..       1.73 Ang.
RESPONSE: this is due to disorder in the C-alkyl tail of pyrogallol[4]arene.
;
_vrf_PLAT084_1                   
;
PROBLEM: High wR2 Value (i.e. &gt; 0.25) ...................       0.36 Report
RESPONSE: This may be due to weak diffraction of the crystal.
;
_vrf_PLAT097_1                   
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.70 eA-3
RESPONSE: this may be due to disordered solvent molecules.
;
_vrf_PLAT213_1_2                 
;
PROBLEM: Atom O4I             has ADP max/min Ratio .....        4.3 prolat
RESPONSE: this may be due to disordered solvent molecules.
;
_vrf_PLAT220_1                   
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range       10.0 Ratio
RESPONSE: This may be due to the weak diffraction of the crystal and disorder in the structure.
;
_vrf_PLAT241_1_2                 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        O8A Check
RESPONSE: This may be due to disorder of solvent molecules.
;
_vrf_PLAT242_1                   
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        O8I Check
RESPONSE: This may be due to disorder of solvent molecules.
;
_vrf_PLAT340_1                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01816 Ang.
RESPONSE: this is due to disorder in the C-alkyl tail of pyrogallol[4]arene.	
;
_vrf_PLAT360_1                   
;
PROBLEM: Short  C(sp3)-C(sp3) Bond   C3P    -   C4P    ..       1.32 Ang.
RESPONSE: this is due to disorder in the C-alkyl tail of pyrogallol[4]arene.	
;
_vrf_PLAT412_1_2                 
;
PROBLEM: Short Intra XH3 .. XHn     H2S1   ..  H40J    ..       1.73 Ang.
RESPONSE: this is due to disorder in the C-alkyl tail of pyrogallol[4]arene.	
;
_vrf_PLAT413_1_2                 
;
PROBLEM: Short Inter XH3 .. XHn     H33A   ..  H44H    ..       1.96 Ang.
RESPONSE: this is due to disorder in the C-alkyl tail of pyrogallol[4]arene.	
;
# Added during the CSD deposition process: Tuesday 16 May 2017 03:16 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'C-butylpyrogallol[4]arene, proline, dimethylformamide, magnesium'
_chemical_name_common            'PgC4, Pro, DMF, Mg'
_chemical_formula_moiety         'C306 H342 Mg24 N10 O116'
_chemical_formula_sum            'C306 H342 Mg24 N10 O116'
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         6599.32

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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.
;

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'

_cell_length_a                   28.261(6)
_cell_length_b                   36.059(7)
_cell_length_c                   21.798(4)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 117.95(3)
_cell_angle_gamma                90.00(3)
_cell_volume                     19623(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9212
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      65.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_F_000             6928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.054
_shelx_estimated_absorpt_T_min   0.779
_shelx_estimated_absorpt_T_max   0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_T_max  0.902
_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_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            136239
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.152
_diffrn_reflns_theta_max         65.317
_diffrn_reflns_theta_full        65.317
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             33306
_reflns_number_gt                30934
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.960
_reflns_Friedel_fraction_max     0.986
_reflns_Friedel_fraction_full    0.986

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_refine_special_details          ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_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)
_symmetry_cell_setting           ?
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      ?
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         33306
_refine_ls_number_parameters     1988
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.1211
_refine_ls_wR_factor_ref         0.3625
_refine_ls_wR_factor_gt          0.3467
_refine_ls_goodness_of_fit_ref   1.777
_refine_ls_restrained_S_all      1.785
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001

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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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
_geom_angle_publ_flag
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_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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
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) . . . . ?

_refine_diff_density_max         1.704
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.150


_diffrn_standards_decay_%        0.0

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1550208'
_audit_update_record             
;
2017-05-16 deposited with the CCDC.
2017-10-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_1                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         26 Report
RESPONSE: Due to disorder, part of C-alkyl tails of pyrogallol[4]arene, proline and solvent molecules were refined isotropically.
;
_vrf_PLAT084_1                   
;
PROBLEM: High wR2 Value (i.e. &gt; 0.25) ...................       0.36 Report
RESPONSE: This may be due to the weak diffraction of the crystal and disorder in the structure.
;
_vrf_PLAT097_1                   
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.44 eA-3
RESPONSE: The reported electron density may be due to disordered solvent molecules and C-alkyl tail of pyrogallol[4]arene..
;
_vrf_PLAT213_1                   
;
PROBLEM: Atom C2W             has ADP max/min Ratio .....        4.1 prolat
RESPONSE: This may be due to disorder of proline molecule.
;
_vrf_PLAT220_1                   
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        7.4 Ratio
RESPONSE: this may be due to disorder in the C-alkyl tail of pyrogallol[4]arene.
;
_vrf_PLAT241_1                   
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        N1P Check
RESPONSE: This may be due to disorder of proline molecule.
;
_vrf_PLAT242_1                   
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        N1Q Check
RESPONSE: This may be due to disorder of proline molecule.
;
_vrf_PLAT340_1                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01816 Ang.
RESPONSE: this may be due to disorder in the C-alkyl tail of pyrogallol[4]arene.
;
_vrf_PLAT360_1                   
;
PROBLEM: Short  C(sp3)-C(sp3) Bond   C4Q    -   C5Q    ..       1.30 Ang.
RESPONSE: this may be due to disorder in the C-alkyl tail of pyrogallol[4]arene.
;
_vrf_PLAT410_1                   
;
PROBLEM: Short Intra H...H Contact   H2P    ..  H3P1    .       1.87 Ang.
RESPONSE: this may be due to disorder in the C-alkyl tail of pyrogallol[4]arene.
;
_vrf_PLAT411_1                   
;
PROBLEM: Short Inter H...H Contact   H31E   ..  H31E    .       1.87 Ang.
RESPONSE: this may be due to disorder in the C-alkyl tail of pyrogallol[4]arene.
;
_vrf_PLAT430_1                   
;
PROBLEM: Short Inter D...A Contact  O13B   ..  O14B    ..       2.65 Ang.
RESPONSE: this may be due to disorder in the C-alkyl tail of pyrogallol[4]arene.
;
# Added during the CSD deposition process: Tuesday 16 May 2017 03:19 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'C-propan-3-ol pyrogallol[4]arene, Proline, dimethylformamide, magnesium'
_chemical_name_common            'PgC3OH, Pro, DMF, Mg'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C276 H258 Mg24 N8 O140'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         6510.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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.
;

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'

_cell_length_a                   28.8873(12)
_cell_length_b                   35.5602(13)
_cell_length_c                   21.8751(9)
_cell_angle_alpha                90
_cell_angle_beta                 118.990(2)
_cell_angle_gamma                90
_cell_volume                     19655.4(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9228
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      69.95
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_F_000             6756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.095
_shelx_estimated_absorpt_T_min   0.811
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_T_max  0.947
_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_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            177587
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.145
_diffrn_reflns_theta_max         70.672
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             36618
_reflns_number_gt                27885
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.954
_reflns_Friedel_fraction_max     0.963
_reflns_Friedel_fraction_full    0.976

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_refine_special_details          ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 11102 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.353(16)
_symmetry_cell_setting           ?
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      ?
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         36618
_refine_ls_number_parameters     1864
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_gt           0.1147
_refine_ls_wR_factor_ref         0.3569
_refine_ls_wR_factor_gt          0.3166
_refine_ls_goodness_of_fit_ref   1.478
_refine_ls_restrained_S_all      1.488
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Mg6 Mg 0.41464(11) 0.30859(8) 0.49968(15) 0.0440(6) Uani 1 1 d . . . . .
Mg2 Mg 0.56925(13) 0.56521(8) 0.24465(17) 0.0515(7) Uani 1 1 d . . . . .
Mg12 Mg 0.2352(2) 0.45977(9) 0.2374(3) 0.0843(14) Uani 1 1 d . . . . .
Mg10 Mg 0.27816(16) 0.51315(10) 0.12673(17) 0.0701(9) Uani 1 1 d . . . . .
Mg7 Mg 0.63822(19) 0.66073(15) 0.4056(2) 0.0901(15) Uani 1 1 d . . . . .
Mg3 Mg 0.44418(12) 0.51194(10) 0.1365(2) 0.0837(12) Uani 1 1 d . . . . .
Mg1 Mg 0.57061(14) 0.45990(8) 0.2371(3) 0.0912(17) Uani 1 1 d . . . . .
Mg4 Mg 0.63543(17) 0.36619(15) 0.40377(19) 0.0867(15) Uani 1 1 d . . . . .
Mg9 Mg 0.29021(18) 0.65962(15) 0.40064(19) 0.0895(16) Uani 1 1 d . . . . .
Mg8 Mg 0.41395(11) 0.71753(8) 0.49812(16) 0.0460(6) Uani 1 1 d . . . . .
O10A O 0.5152(2) 0.28732(17) 0.4231(3) 0.0467(14) Uani 1 1 d . . . . .
O9C O 0.2675(2) 0.67071(16) 0.3000(3) 0.0450(13) Uani 1 1 d . . . . .
O6B O 0.7770(2) 0.39578(15) 0.6258(3) 0.0460(14) Uani 1 1 d . . . . .
O4A O 0.3046(3) 0.47099(18) 0.0852(4) 0.0589(17) Uani 1 1 d . . . . .
O11A O 0.5933(2) 0.3267(2) 0.4207(4) 0.0616(18) Uani 1 1 d . . . . .
O8A O 0.3506(2) 0.3316(2) 0.4178(3) 0.0519(15) Uani 1 1 d . . . . .
O7B O 0.8072(3) 0.44671(14) 0.7125(4) 0.0483(14) Uani 1 1 d . . . . .
O9A O 0.4288(2) 0.28920(15) 0.4208(3) 0.0401(12) Uani 1 1 d . . . . .
O6A O 0.2352(3) 0.40486(16) 0.2081(4) 0.0540(16) Uani 1 1 d . . . . .
O4C O 0.5855(2) 0.67015(15) 0.3033(3) 0.0422(12) Uani 1 1 d . . . . .
O12A O 0.5861(2) 0.35346(18) 0.3001(3) 0.0475(14) Uani 1 1 d . . . . .
O7C O 0.4270(2) 0.73763(17) 0.4214(3) 0.0463(13) Uani 1 1 d . . . . .
O8O O 0.3774(3) 0.76694(18) 0.5027(4) 0.0613(18) Uani 1 1 d . . . . .
O3B O 0.6498(2) 0.44683(14) 0.2902(4) 0.0479(14) Uani 1 1 d . . . . .
O4B O 0.6841(2) 0.39445(16) 0.3786(3) 0.0423(12) Uani 1 1 d . . . . .
O10B O 0.7762(2) 0.62981(18) 0.6229(3) 0.0491(14) Uani 1 1 d . . . . .
O3C O 0.5503(2) 0.61950(16) 0.2149(3) 0.0492(14) Uani 1 1 d . . . . .
O5B O 0.6948(3) 0.37408(19) 0.5021(3) 0.0560(16) Uani 1 1 d . . . . .
O1C O 0.3875(3) 0.55324(17) 0.0884(3) 0.0574(17) Uani 1 1 d . . . . .
C14A C 0.2492(4) 0.33122(19) 0.1626(4) 0.0432(19) Uani 1 1 d . . . . .
H14A H 0.2197 0.3366 0.1728 0.052 Uiso 1 1 calc R U . . .
O12B O 0.6876(3) 0.63061(18) 0.3773(4) 0.0590(17) Uani 1 1 d . . . . .
C19A C 0.3872(3) 0.2983(2) 0.3565(5) 0.0429(19) Uani 1 1 d . . . . .
C2B C 0.7361(3) 0.5467(2) 0.3460(5) 0.0420(18) Uani 1 1 d . . . . .
C1A C 0.4154(3) 0.3683(2) 0.0969(4) 0.0395(17) Uani 1 1 d . . . . .
H1A H 0.3973 0.3449 0.0837 0.047 Uiso 1 1 calc R U . . .
C16B C 0.8494(3) 0.4780(2) 0.6550(4) 0.0369(16) Uani 1 1 d . . . . .
O3A O 0.3908(2) 0.46971(16) 0.0863(4) 0.0582(18) Uani 1 1 d . . . . .
C20A C 0.3809(3) 0.28449(19) 0.2937(5) 0.0415(19) Uani 1 1 d . . . . .
O1B O 0.6495(3) 0.57904(17) 0.2896(4) 0.0562(16) Uani 1 1 d . . . . .
C21A C 0.4230(3) 0.2591(2) 0.2955(4) 0.0380(17) Uani 1 1 d . . . . .
H21A H 0.4386 0.2456 0.3412 0.046 Uiso 1 1 calc R U . . .
C13A C 0.2635(3) 0.36795(18) 0.1387(3) 0.0357(17) Uani 1 1 d . . . . .
C10B C 0.7296(3) 0.40604(19) 0.4376(5) 0.0381(17) Uani 1 1 d . . . . .
C9B C 0.7709(3) 0.4280(2) 0.4366(5) 0.046(2) Uani 1 1 d . . . . .
C24A C 0.5097(3) 0.2948(2) 0.3584(5) 0.0413(18) Uani 1 1 d . . . . .
C6A C 0.3871(4) 0.4023(2) 0.0735(4) 0.0456(19) Uani 1 1 d . . . . .
C19C C 0.3033(3) 0.6951(2) 0.2943(4) 0.0421(18) Uani 1 1 d . . . . .
O7A O 0.2678(2) 0.35452(16) 0.2973(3) 0.0434(13) Uani 1 1 d . . . . .
C11B C 0.7331(3) 0.3956(3) 0.5022(5) 0.0439(19) Uani 1 1 d . . . . .
C27C C 0.3008(4) 0.6232(2) 0.0729(5) 0.050(2) Uani 1 1 d . . . . .
O6C O 0.5138(2) 0.73586(16) 0.4219(3) 0.0420(12) Uani 1 1 d . . . . .
C23A C 0.4677(3) 0.2835(2) 0.2968(4) 0.0389(17) Uani 1 1 d . . . . .
O1A O 0.5483(3) 0.40439(16) 0.2116(4) 0.066(2) Uani 1 1 d . . . . .
O11B O 0.6961(3) 0.6542(2) 0.5014(4) 0.072(2) Uani 1 1 d . . . . .
O2B O 0.5983(2) 0.5130(2) 0.2620(4) 0.0747(19) Uani 1 1 d . . . . .
C18A C 0.3459(3) 0.3205(2) 0.3583(5) 0.0405(17) Uani 1 1 d . . . . .
C12B C 0.7768(3) 0.4064(2) 0.5643(5) 0.0436(19) Uani 1 1 d . . . . .
O11C O 0.2510(5) 0.55725(17) 0.1583(5) 0.099(4) Uani 1 1 d . . . . .
O5C O 0.5894(2) 0.69248(18) 0.4198(3) 0.0465(13) Uani 1 1 d . . . . .
O10C O 0.2330(3) 0.62230(18) 0.2070(4) 0.0633(19) Uani 1 1 d . . . . .
C2A C 0.4697(4) 0.3692(2) 0.1394(5) 0.0454(19) Uani 1 1 d . . . . .
O9B O 0.8053(3) 0.57942(17) 0.7108(4) 0.0544(16) Uani 1 1 d . . . . .
O6O O 0.3777(3) 0.2568(2) 0.4990(4) 0.069(2) Uani 1 1 d . . . . .
C15A C 0.3362(4) 0.2956(2) 0.2301(4) 0.0434(19) Uani 1 1 d . . . . .
H15A H 0.3327 0.2869 0.1870 0.052 Uiso 1 1 calc R U . . .
C10C C 0.5469(3) 0.6942(2) 0.2953(4) 0.0375(16) Uani 1 1 d . . . . .
O8C O 0.3478(3) 0.6960(2) 0.4190(3) 0.0561(16) Uani 1 1 d . . . . .
C17B C 0.8219(4) 0.4780(2) 0.6917(5) 0.050(2) Uani 1 1 d . . . . .
O2A O 0.4914(4) 0.4678(2) 0.1797(6) 0.114(5) Uani 1 1 d . . . . .
C29C C 0.4815(4) 0.7241(2) 0.1076(5) 0.0460(19) Uani 1 1 d . . . . .
H29A H 0.4467 0.7326 0.1007 0.055 Uiso 1 1 calc R U . . .
H29B H 0.4762 0.7137 0.0627 0.055 Uiso 1 1 calc R U . . .
C8B C 0.8125(4) 0.4380(2) 0.4992(6) 0.049(2) Uani 1 1 d . . . . .
H8B H 0.8400 0.4526 0.4992 0.059 Uiso 1 1 calc R U . . .
O12C O 0.3015(3) 0.55428(14) 0.0818(4) 0.0554(17) Uani 1 1 d . . . . .
C22A C 0.4651(4) 0.29566(19) 0.2313(5) 0.0432(19) Uani 1 1 d . . . . .
H22A H 0.4361 0.2883 0.1879 0.052 Uiso 1 1 calc R U . . .
C10A C 0.2931(4) 0.4370(2) 0.1011(5) 0.051(2) Uani 1 1 d . . . . .
C28C C 0.3269(3) 0.6222(2) 0.0306(4) 0.045(2) Uani 1 1 d . . . . .
H28C H 0.3180 0.5975 0.0058 0.054 Uiso 1 1 calc R U . . .
C28A C 0.5012(3) 0.3312(2) 0.1643(4) 0.0383(17) Uani 1 1 d . . . . .
H28A H 0.5382 0.3374 0.1752 0.046 Uiso 1 1 calc R U . . .
O8B O 0.7823(4) 0.5121(2) 0.7487(5) 0.089(2) Uani 1 1 d . . . . .
C20C C 0.2976(3) 0.7081(2) 0.2301(4) 0.0419(18) Uani 1 1 d . . . . .
C13B C 0.8169(3) 0.4280(2) 0.5637(5) 0.042(2) Uani 1 1 d . . . . .
O5A O 0.2608(5) 0.4704(2) 0.1689(6) 0.090(3) Uani 1 1 d . . . . .
C12A C 0.2564(4) 0.40273(19) 0.1660(5) 0.050(2) Uani 1 1 d . . . . .
C9C C 0.5047(3) 0.7067(2) 0.2313(4) 0.0379(17) Uani 1 1 d . . . . .
C11C C 0.5486(3) 0.7048(2) 0.3590(4) 0.0397(17) Uani 1 1 d . . . . .
C8A C 0.2841(4) 0.3681(3) 0.0964(5) 0.055(2) Uani 1 1 d . . . . .
H8A H 0.2888 0.3448 0.0790 0.065 Uiso 1 1 calc R U . . .
C16A C 0.2970(3) 0.31920(19) 0.2298(5) 0.0373(17) Uani 1 1 d . . . . .
C29B C 0.8177(5) 0.4402(3) 0.3669(7) 0.071(3) Uani 1 1 d . . . . .
H29C H 0.8420 0.4586 0.4014 0.085 Uiso 1 1 calc R U . . .
H29D H 0.8343 0.4150 0.3807 0.085 Uiso 1 1 calc R U . . .
C32B C 0.9159(3) 0.4413(2) 0.6334(6) 0.053(2) Uani 1 1 d . . . . .
H32A H 0.9211 0.4169 0.6158 0.063 Uiso 1 1 calc R U . . .
H32B H 0.9146 0.4611 0.6006 0.063 Uiso 1 1 calc R U . . .
C38C C 0.3079(4) 0.6528(3) -0.0257(5) 0.056(2) Uani 1 1 d D . . . .
H38A H 0.3164 0.6776 -0.0020 0.067 Uiso 1 1 calc R U . . .
H38B H 0.3287 0.6506 -0.0505 0.067 Uiso 1 1 calc R U . . .
C26A C 0.5469(4) 0.3301(2) 0.2971(5) 0.0444(19) Uani 1 1 d . . . . .
C5A C 0.4125(3) 0.4355(3) 0.1015(5) 0.051(2) Uani 1 1 d . . . . .
C7B C 0.7650(3) 0.4400(2) 0.3687(5) 0.0434(19) Uani 1 1 d . . . . .
H7B H 0.7420 0.4208 0.3338 0.052 Uiso 1 1 calc R U . . .
C35C C 0.2304(4) 0.7251(2) 0.1039(6) 0.058(3) Uani 1 1 d . . . . .
H35A H 0.2255 0.7484 0.1248 0.069 Uiso 1 1 calc R U . . .
H35B H 0.2580 0.7302 0.0906 0.069 Uiso 1 1 calc R U . . .
C3A C 0.4953(3) 0.4013(3) 0.1677(4) 0.048(2) Uani 1 1 d . . . . .
C8C C 0.4672(3) 0.72977(19) 0.2345(4) 0.0346(16) Uani 1 1 d . . . . .
H8C H 0.4389 0.7385 0.1916 0.042 Uiso 1 1 calc R U . . .
C5B C 0.6791(3) 0.4788(2) 0.3089(5) 0.0409(18) Uani 1 1 d . . . . .
C15B C 0.8617(2) 0.5122(3) 0.6355(4) 0.0427(14) Uani 1 1 d . . . . .
H15B H 0.8793 0.5117 0.6083 0.051 Uiso 1 1 calc R U . . .
C25C C 0.2617(6) 0.5916(3) 0.1367(6) 0.068(3) Uani 1 1 d . . . . .
C18B C 0.8078(3) 0.5128(3) 0.7107(4) 0.0495(16) Uani 1 1 d . . . . .
C4A C 0.4688(4) 0.4367(2) 0.1472(7) 0.075(4) Uani 1 1 d . . . . .
C7C C 0.5037(4) 0.6926(2) 0.1648(5) 0.049(2) Uani 1 1 d . . . . .
H7C H 0.5407 0.6865 0.1756 0.058 Uiso 1 1 calc R U . . .
C15C C 0.3381(3) 0.73114(19) 0.2323(4) 0.0383(17) Uani 1 1 d . . . . .
H15C H 0.3356 0.7390 0.1893 0.046 Uiso 1 1 calc R U . . .
C23B C 0.8176(4) 0.5978(2) 0.5639(5) 0.0435(19) Uani 1 1 d . . . . .
C4B C 0.6532(3) 0.5143(3) 0.2932(4) 0.0511(17) Uani 1 1 d . . . . .
C21B C 0.8641(3) 0.5839(2) 0.6324(5) 0.045(2) Uani 1 1 d . . . . .
H21B H 0.8686 0.6025 0.6691 0.054 Uiso 1 1 calc R U . . .
C1B C 0.7614(3) 0.5121(3) 0.3634(4) 0.0434(14) Uani 1 1 d . . . . .
H1B H 0.7990 0.5116 0.3892 0.052 Uiso 1 1 calc R U . . .
C27A C 0.5055(4) 0.3183(2) 0.2327(4) 0.0420(18) Uani 1 1 d . . . . .
O2I O 0.5728(6) 0.5661(4) 0.3401(6) 0.123(4) Uani 1 1 d . . . . .
C6C C 0.4713(3) 0.6580(2) 0.1409(4) 0.0383(17) Uani 1 1 d . . . . .
C22C C 0.2883(3) 0.65600(19) 0.0949(4) 0.0340(15) Uani 1 1 d . . . . .
H22C H 0.2969 0.6790 0.0807 0.041 Uiso 1 1 calc R U . . .
C3B C 0.6801(3) 0.5468(2) 0.3102(5) 0.047(2) Uani 1 1 d . . . . .
C14B C 0.8619(3) 0.4405(2) 0.6324(5) 0.0435(18) Uani 1 1 d . . . . .
H14B H 0.8652 0.4215 0.6679 0.052 Uiso 1 1 calc R U . . .
C28B C 0.7638(3) 0.5840(2) 0.3657(5) 0.0449(19) Uani 1 1 d . . . . .
H28B H 0.7401 0.6024 0.3293 0.054 Uiso 1 1 calc R U . . .
C35A C 0.4025(4) 0.2285(2) 0.2379(6) 0.056(2) Uani 1 1 d . . . . .
H35C H 0.3740 0.2142 0.2402 0.067 Uiso 1 1 calc R U . . .
H35D H 0.3868 0.2411 0.1917 0.067 Uiso 1 1 calc R U . . .
C7A C 0.3275(3) 0.4032(3) 0.0276(4) 0.0439(19) Uani 1 1 d . . . . .
H7A H 0.3187 0.4279 0.0028 0.053 Uiso 1 1 calc R U . . .
C13C C 0.4683(3) 0.74069(18) 0.2946(4) 0.0344(16) Uani 1 1 d . . . . .
C19B C 0.8219(3) 0.5461(2) 0.6912(5) 0.0416(18) Uani 1 1 d . . . . .
C24C C 0.2530(3) 0.6245(3) 0.1588(5) 0.051(2) Uani 1 1 d . . . . .
C22B C 0.8129(3) 0.5875(2) 0.5005(5) 0.0393(18) Uani 1 1 d . . . . .
H22B H 0.8402 0.5728 0.5002 0.047 Uiso 1 1 calc R U . . .
C1D C 0.3876(4) 0.7833(3) 0.5595(6) 0.066(3) Uani 1 1 d . . . . .
C32C C 0.4054(4) 0.7963(2) 0.2389(5) 0.049(2) Uani 1 1 d . . . . .
H32C H 0.3905 0.7845 0.1922 0.058 Uiso 1 1 calc R U . . .
H32D H 0.3765 0.8102 0.2411 0.058 Uiso 1 1 calc R U . . .
C5O C 0.3815(3) 0.7429(2) 0.2942(4) 0.0368(16) Uani 1 1 d . . . . .
O4I O 0.5779(4) 0.4081(4) 0.4028(5) 0.111(4) Uani 1 1 d . . . . .
C24B C 0.7778(3) 0.6197(2) 0.5642(5) 0.0429(18) Uani 1 1 d . . . . .
C25A C 0.5506(3) 0.3169(3) 0.3584(4) 0.0443(19) Uani 1 1 d . . . . .
O2C O 0.4944(3) 0.55559(17) 0.1810(6) 0.100(4) Uani 1 1 d . . . . .
C33C C 0.4468(5) 0.8230(3) 0.2476(7) 0.078(3) Uani 1 1 d D . . . .
H33A H 0.4767 0.8090 0.2485 0.093 Uiso 1 1 calc R U . . .
H33B H 0.4600 0.8360 0.2930 0.093 Uiso 1 1 calc R U . . .
C3C C 0.4153(4) 0.5889(2) 0.1043(5) 0.052(2) Uani 1 1 d . . . . .
O10O O 0.2013(5) 0.5106(5) 0.0314(6) 0.131(4) Uani 1 1 d . . . . .
C17A C 0.3024(3) 0.3311(2) 0.2931(5) 0.0411(18) Uani 1 1 d . . . . .
C30C C 0.5212(6) 0.7594(3) 0.1296(7) 0.077(3) Uani 1 1 d D . . . .
H30A H 0.5191 0.7735 0.1672 0.093 Uiso 1 1 calc R U . . .
H30B H 0.5579 0.7499 0.1488 0.093 Uiso 1 1 calc R U . . .
C26C C 0.2875(4) 0.5898(2) 0.0960(5) 0.0452(19) Uani 1 1 d . . . . .
C33B C 0.9635(4) 0.4487(4) 0.7043(10) 0.099(5) Uani 1 1 d . . . . .
H33C H 0.9574 0.4721 0.7237 0.118 Uiso 1 1 calc R U . . .
H33D H 0.9667 0.4279 0.7362 0.118 Uiso 1 1 calc R U . . .
O8I O 0.4485(5) 0.6628(4) 0.4911(8) 0.136(5) Uani 1 1 d . . . . .
C38B C 0.8165(3) 0.5840(3) 0.3634(6) 0.056(2) Uani 1 1 d D . . . .
H38C H 0.8331 0.6091 0.3778 0.067 Uiso 1 1 calc R U . . .
H38D H 0.8408 0.5654 0.3979 0.067 Uiso 1 1 calc R U . . .
C9A C 0.3002(3) 0.4030(3) 0.0750(4) 0.0434(18) Uani 1 1 d . . . . .
O6I O 0.4530(5) 0.3619(2) 0.5024(6) 0.103(4) Uani 1 1 d . . . . .
C18C C 0.3457(4) 0.7078(2) 0.3558(4) 0.0449(19) Uani 1 1 d . . . . .
C12C C 0.5088(3) 0.72733(19) 0.3576(4) 0.0352(16) Uani 1 1 d . . . . .
C14C C 0.4259(3) 0.7655(2) 0.2949(5) 0.0417(19) Uani 1 1 d . . . . .
H14C H 0.4432 0.7789 0.3408 0.050 Uiso 1 1 calc R U . . .
C27B C 0.7692(4) 0.5978(2) 0.4356(5) 0.0431(19) Uani 1 1 d . . . . .
C2C C 0.3865(4) 0.6231(2) 0.0769(4) 0.046(2) Uani 1 1 d . . . . .
C23C C 0.2640(3) 0.6579(3) 0.1367(5) 0.050(2) Uani 1 1 d . . . . .
C32A C 0.2307(4) 0.2994(2) 0.1065(5) 0.059(3) Uani 1 1 d . . . . .
H32E H 0.2576 0.2956 0.0914 0.071 Uiso 1 1 calc R U . . .
H32F H 0.2269 0.2756 0.1270 0.071 Uiso 1 1 calc R U . . .
O7I O 0.6145(5) 0.6116(3) 0.4232(7) 0.109(3) Uani 1 1 d . . . . .
N1D N 0.3757(5) 0.8179(3) 0.5675(6) 0.084(3) Uani 1 1 d . . . . .
C5C C 0.4976(4) 0.6224(2) 0.1678(6) 0.055(2) Uani 1 1 d . . . . .
C17C C 0.3833(3) 0.7304(2) 0.3570(4) 0.0340(15) Uani 1 1 d . . . . .
C35B C 0.9159(3) 0.5824(3) 0.6324(6) 0.059(3) Uani 1 1 d . . . . .
H35E H 0.9217 0.6068 0.6152 0.071 Uiso 1 1 calc R U . . .
H35F H 0.9142 0.5626 0.5997 0.071 Uiso 1 1 calc R U . . .
C26B C 0.7315(4) 0.6197(3) 0.4367(5) 0.047(2) Uani 1 1 d . . . . .
O1I O 0.5544(5) 0.4537(3) 0.3225(9) 0.127(5) Uani 1 1 d . . . . .
C25B C 0.7346(4) 0.6315(2) 0.4992(5) 0.0444(19) Uani 1 1 d . . . . .
C33A C 0.1781(6) 0.3099(5) 0.0438(7) 0.090(4) Uani 1 1 d D . . . .
H33E H 0.1833 0.3313 0.0187 0.108 Uiso 1 1 calc R U . . .
H33F H 0.1530 0.3180 0.0600 0.108 Uiso 1 1 calc R U . . .
O9I O 0.3444(6) 0.6189(3) 0.4086(7) 0.140(5) Uani 1 1 d . . . . .
C34B C 1.0147(3) 0.4522(4) 0.7025(7) 0.075(3) Uani 1 1 d . . . . .
H34A H 1.0119 0.4721 0.6692 0.090 Uiso 1 1 calc R U . . .
H34B H 1.0439 0.4588 0.7494 0.090 Uiso 1 1 calc R U . . .
C30A C 0.2447(7) 0.3804(6) -0.0797(8) 0.118(6) Uani 1 1 d D . . . .
H30C H 0.2384 0.4066 -0.0974 0.141 Uiso 1 1 calc R U . . .
H30D H 0.2237 0.3754 -0.0557 0.141 Uiso 1 1 calc R U . . .
C6B C 0.7344(4) 0.4785(3) 0.3449(5) 0.0451(19) Uani 1 1 d . . . . .
C11A C 0.2698(4) 0.4371(2) 0.1437(5) 0.048(2) Uani 1 1 d . . . . .
C1W C 0.5437(5) 0.4243(4) 0.3602(7) 0.082(3) Uani 1 1 d D . . . .
O3O O 0.4630(6) 0.5085(4) 0.0503(9) 0.159(6) Uani 1 1 d . . . . .
C20B C 0.8498(3) 0.5470(2) 0.6533(5) 0.046(2) Uani 1 1 d . . . . .
O3I O 0.4211(5) 0.5170(6) 0.2256(5) 0.166(7) Uani 1 1 d . . . . .
C21C C 0.2511(3) 0.6946(2) 0.1601(4) 0.0413(18) Uani 1 1 d . . . . .
H21C H 0.2214 0.6889 0.1699 0.050 Uiso 1 1 calc R U . . .
O1O O 0.5826(10) 0.4646(4) 0.1452(10) 0.234(13) Uani 1 1 d . . . . .
C30B C 0.8107(4) 0.4500(3) 0.2952(7) 0.067(3) Uani 1 1 d D . . . .
H30E H 0.7887 0.4305 0.2612 0.081 Uiso 1 1 calc R U . . .
H30F H 0.7918 0.4743 0.2797 0.081 Uiso 1 1 calc R U . . .
C38A C 0.4819(5) 0.3009(3) 0.1057(5) 0.064(3) Uani 1 1 d . . . . .
H38E H 0.4445 0.2948 0.0906 0.077 Uiso 1 1 calc R U . . .
H38F H 0.4836 0.3115 0.0650 0.077 Uiso 1 1 calc R U . . .
C4W C 0.3963(6) 0.4044(7) 0.2752(10) 0.157(12) Uani 1 1 d D . . . .
H4W1 H 0.3727 0.3911 0.2312 0.188 Uiso 1 1 calc R U . . .
H4W2 H 0.3810 0.4021 0.3069 0.188 Uiso 1 1 calc R U . . .
C1C C 0.4172(4) 0.6551(2) 0.0939(4) 0.0432(19) Uani 1 1 d . . . . .
H1C H 0.3997 0.6777 0.0712 0.052 Uiso 1 1 calc R U . . .
C2W C 0.4865(6) 0.4188(7) 0.3454(11) 0.176(13) Uani 1 1 d D . . . .
H2W H 0.4873 0.4214 0.3914 0.211 Uiso 1 1 calc R U . . .
C36C C 0.1795(5) 0.7169(3) 0.0384(6) 0.078(4) Uani 1 1 d D . . . .
H36A H 0.1848 0.6937 0.0174 0.093 Uiso 1 1 calc R U . . .
H36B H 0.1523 0.7111 0.0521 0.093 Uiso 1 1 calc R U . . .
N1P N 0.4515(14) 0.5850(10) 0.2872(19) 0.250 Uiso 1 1 d D U . . .
H1P1 H 0.4828 0.5857 0.3279 0.300 Uiso 1 1 calc R U . . .
H1P2 H 0.4552 0.5708 0.2552 0.300 Uiso 1 1 calc R U . . .
C4C C 0.4665(4) 0.5901(2) 0.1523(5) 0.051(2) Uani 1 1 d . . . . .
C29A C 0.3061(5) 0.3725(3) -0.0298(5) 0.067(3) Uani 1 1 d . . . . .
H29E H 0.3111 0.3472 -0.0083 0.081 Uiso 1 1 calc R U . . .
H29F H 0.3253 0.3733 -0.0569 0.081 Uiso 1 1 calc R U . . .
C4Q C 0.6996(5) 0.4944(6) 0.5106(10) 0.116(6) Uani 1 1 d D . . . .
H4Q1 H 0.7274 0.4826 0.5028 0.139 Uiso 1 1 calc R U . . .
H4Q2 H 0.7089 0.4910 0.5602 0.139 Uiso 1 1 calc R U . . .
C2P C 0.4050(7) 0.5714(4) 0.2983(9) 0.119(7) Uani 1 1 d D . . . .
H2P H 0.4293 0.5545 0.3374 0.143 Uiso 1 1 calc R U . . .
C36B C 0.9623(4) 0.5746(5) 0.7039(7) 0.081(4) Uani 1 1 d D . . . .
H36C H 0.9535 0.5537 0.7262 0.097 Uiso 1 1 calc R U . . .
H36D H 0.9699 0.5972 0.7339 0.097 Uiso 1 1 calc R U . . .
C4P C 0.4211(10) 0.6384(5) 0.3116(14) 0.178(13) Uani 1 1 d D . . . .
H4P1 H 0.3904 0.6557 0.2916 0.214 Uiso 1 1 calc R U . . .
H4P2 H 0.4525 0.6522 0.3468 0.214 Uiso 1 1 calc R U . . .
C36A C 0.4449(7) 0.2007(4) 0.2430(8) 0.096(5) Uani 1 1 d D . . . .
H36E H 0.4684 0.1939 0.2925 0.115 Uiso 1 1 calc R U . . .
H36F H 0.4667 0.2126 0.2247 0.115 Uiso 1 1 calc R U . . .
N1Q N 0.6142(5) 0.5104(5) 0.4276(8) 0.126(5) Uani 1 1 d D . . . .
H1Q1 H 0.6082 0.5103 0.3827 0.152 Uiso 1 1 calc R U . . .
H1Q2 H 0.5829 0.5064 0.4271 0.152 Uiso 1 1 calc R U . . .
C39A C 0.5126(6) 0.2669(3) 0.1273(6) 0.075(3) Uani 1 1 d D . . . .
H39A H 0.4965 0.2483 0.0890 0.090 Uiso 1 1 calc R U . . .
H39B H 0.5110 0.2564 0.1682 0.090 Uiso 1 1 calc R U . . .
C34C C 0.4268(7) 0.8526(4) 0.1885(10) 0.113(6) Uani 1 1 d D . . . .
H34C H 0.4239 0.8754 0.2123 0.136 Uiso 1 1 calc R U . . .
H34D H 0.4585 0.8568 0.1832 0.136 Uiso 1 1 calc R U . . .
C34A C 0.1542(10) 0.2756(5) -0.0073(10) 0.23(2) Uani 1 1 d D . . . .
H34E H 0.1541 0.2530 0.0191 0.281 Uiso 1 1 calc R U . . .
H34F H 0.1172 0.2812 -0.0429 0.281 Uiso 1 1 calc R U . . .
C3W C 0.4475(9) 0.3878(4) 0.3068(11) 0.121(7) Uani 1 1 d D . . . .
H3W1 H 0.4547 0.3767 0.2708 0.145 Uiso 1 1 calc R U . . .
H3W2 H 0.4501 0.3678 0.3397 0.145 Uiso 1 1 calc R U . . .
O7O O 0.6823(3) 0.7140(2) 0.3965(5) 0.086(2) Uani 1 1 d . . . . .
C5W C 0.3993(8) 0.4414(4) 0.2614(11) 0.134(8) Uani 1 1 d D . . . .
H5W1 H 0.3777 0.4570 0.2755 0.161 Uiso 1 1 calc R U . . .
H5W2 H 0.3866 0.4452 0.2109 0.161 Uiso 1 1 calc R U . . .
O10I O 0.3453(8) 0.5264(4) 0.2194(6) 0.170(8) Uani 1 1 d . . . . .
C3D C 0.3440(13) 0.8410(5) 0.5015(10) 0.189(14) Uani 1 1 d . . . . .
H3D1 H 0.3376 0.8661 0.5142 0.283 Uiso 1 1 calc R U . . .
H3D2 H 0.3639 0.8431 0.4760 0.283 Uiso 1 1 calc R U . . .
H3D3 H 0.3101 0.8285 0.4720 0.283 Uiso 1 1 calc R U . . .
N1W N 0.4573(5) 0.4517(2) 0.3037(5) 0.079(3) Uani 1 1 d D . . . .
H1W1 H 0.4701 0.4586 0.2746 0.095 Uiso 1 1 calc R U . . .
H1W2 H 0.4613 0.4714 0.3324 0.095 Uiso 1 1 calc R U . . .
O2O O 0.5668(6) 0.5603(4) 0.1433(6) 0.121(4) Uani 1 1 d . . . . .
C5Q C 0.6533(13) 0.4800(3) 0.4690(12) 0.196(15) Uani 1 1 d D . . . .
H5Q1 H 0.6403 0.4661 0.4970 0.235 Uiso 1 1 calc R U . . .
H5Q2 H 0.6563 0.4620 0.4367 0.235 Uiso 1 1 calc R U . . .
C40B C 0.8632(17) 0.5753(14) 0.292(2) 0.250 Uiso 1 1 d D U . . .
H40A H 0.8819 0.5995 0.3086 0.300 Uiso 1 1 calc R U . . .
H40B H 0.8870 0.5549 0.3210 0.300 Uiso 1 1 calc R U . . .
O15A O 0.4531(7) 0.1447(4) 0.1843(8) 0.143(5) Uani 1 1 d D . . . .
C39C C 0.2507(5) 0.6528(4) -0.0790(7) 0.081(3) Uani 1 1 d D . . . .
H39C H 0.2300 0.6469 -0.0550 0.097 Uiso 1 1 calc R U . . .
H39D H 0.2446 0.6322 -0.1125 0.097 Uiso 1 1 calc R U . . .
C2D C 0.3874(7) 0.8340(3) 0.6357(9) 0.102(5) Uani 1 1 d . . . . .
H2D1 H 0.3751 0.8601 0.6293 0.153 Uiso 1 1 calc R U . . .
H2D2 H 0.3693 0.8193 0.6556 0.153 Uiso 1 1 calc R U . . .
H2D3 H 0.4257 0.8333 0.6674 0.153 Uiso 1 1 calc R U . . .
O12O O 0.1514(10) 0.4669(5) 0.1435(8) 0.197(10) Uani 1 1 d . . . . .
O12I O 0.3085(9) 0.4608(6) 0.3258(12) 0.183(7) Uiso 1 1 d . . . . .
C1Q C 0.6048(6) 0.5749(5) 0.4039(9) 0.097(4) Uani 1 1 d D . . . .
O14B O 1.0244(12) 0.4166(9) 0.6810(16) 0.250 Uiso 1 1 d . U . . .
Mg11 Mg 0.2259(3) 0.56578(9) 0.2265(3) 0.108(2) Uani 1 1 d . . . . .
O11I O 0.3040(6) 0.5661(4) 0.3132(10) 0.161(7) Uani 1 1 d . . . . .
O14A O 0.1845(13) 0.2687(9) -0.0399(16) 0.250 Uiso 1 1 d D U . . .
C31A C 0.231(2) 0.3492(11) -0.144(2) 0.250 Uiso 1 1 d D U . . .
H31A H 0.1968 0.3538 -0.1861 0.300 Uiso 1 1 calc R U . . .
H31B H 0.2598 0.3472 -0.1564 0.300 Uiso 1 1 calc R U . . .
O9O O 0.2371(4) 0.7128(3) 0.3891(6) 0.094(3) Uani 1 1 d . . . . .
O13B O 0.8820(12) 0.4110(8) 0.3132(15) 0.250 Uiso 1 1 d D U . . .
O11O O 0.1466(11) 0.5711(5) 0.1311(9) 0.209(10) Uani 1 1 d . . . . .
C31B C 0.8628(8) 0.4529(7) 0.2956(12) 0.169(11) Uani 1 1 d D . . . .
H31C H 0.8873 0.4705 0.3320 0.203 Uiso 1 1 calc R U . . .
H31D H 0.8581 0.4606 0.2495 0.203 Uiso 1 1 calc R U . . .
O13C O 0.4545(13) 0.7905(8) 0.0261(15) 0.250 Uiso 1 1 d D U . . .
C31C C 0.5107(17) 0.7850(13) 0.073(2) 0.250 Uiso 1 1 d D U . . .
H31E H 0.5275 0.7752 0.0463 0.300 Uiso 1 1 calc R U . . .
H31F H 0.5270 0.8096 0.0932 0.300 Uiso 1 1 calc R U . . .
C3Q C 0.6934(17) 0.5352(11) 0.491(2) 0.250 Uiso 1 1 d D U . . .
H3Q1 H 0.7143 0.5508 0.5332 0.300 Uiso 1 1 calc R U . . .
H3Q2 H 0.7062 0.5401 0.4573 0.300 Uiso 1 1 calc R U . . .
C37C C 0.1593(7) 0.7436(5) -0.0124(9) 0.104(5) Uiso 1 1 d D . . . .
H37A H 0.1203 0.7415 -0.0350 0.124 Uiso 1 1 calc R U . . .
H37B H 0.1693 0.7364 -0.0481 0.124 Uiso 1 1 calc R U . . .
C5P C 0.430(2) 0.6241(12) 0.260(2) 0.250 Uiso 1 1 d D U . . .
H5P1 H 0.4567 0.6394 0.2543 0.300 Uiso 1 1 calc R U . . .
H5P2 H 0.3972 0.6229 0.2144 0.300 Uiso 1 1 calc R U . . .
C2Q C 0.6358(17) 0.5446(11) 0.459(2) 0.250 Uiso 1 1 d D U . . .
H2Q H 0.6276 0.5480 0.4985 0.300 Uiso 1 1 calc R U . . .
O13A O 0.2298(12) 0.3153(9) -0.1003(16) 0.250 Uiso 1 1 d D U . . .
O16C O 0.2354(12) 0.7196(8) -0.0551(15) 0.250 Uiso 1 1 d D U . . .
C37A C 0.4173(16) 0.1637(11) 0.199(2) 0.250 Uiso 1 1 d D U . . .
H37C H 0.4062 0.1472 0.2259 0.300 Uiso 1 1 calc R U . . .
H37D H 0.3854 0.1707 0.1547 0.300 Uiso 1 1 calc R U . . .
C39B C 0.8110(18) 0.5753(14) 0.298(2) 0.250 Uiso 1 1 d D U . . .
H39E H 0.7861 0.5936 0.2637 0.300 Uiso 1 1 calc R U . . .
H39F H 0.7946 0.5501 0.2842 0.300 Uiso 1 1 calc R U . . .
C40C C 0.2286(19) 0.6896(11) -0.121(2) 0.250 Uiso 1 1 d D U . . .
H40C H 0.1911 0.6868 -0.1574 0.300 Uiso 1 1 calc R U . . .
H40D H 0.2498 0.6981 -0.1429 0.300 Uiso 1 1 calc R U . . .
C40A C 0.5671(9) 0.2722(5) 0.1454(14) 0.145(8) Uani 1 1 d D . . . .
H40E H 0.5870 0.2487 0.1659 0.174 Uiso 1 1 calc R U . . .
H40F H 0.5828 0.2923 0.1809 0.174 Uiso 1 1 calc R U . . .
O16A O 0.5719(12) 0.2826(9) 0.0821(15) 0.250 Uiso 1 1 d D U . . .
O15B O 1.0567(10) 0.5773(8) 0.7720(13) 0.224(9) Uiso 1 1 d D . . . .
C37B C 1.0141(15) 0.5638(13) 0.697(2) 0.250 Uiso 1 1 d D U . . .
H37E H 1.0164 0.5364 0.6900 0.300 Uiso 1 1 calc R U . . .
H37F H 1.0160 0.5780 0.6592 0.300 Uiso 1 1 calc R U . . .
O15C O 0.1716(12) 0.7820(8) 0.0018(15) 0.250 Uiso 1 1 d D U . . .
O5I O 0.6651(5) 0.4189(4) 0.5980(9) 0.158(7) Uani 1 1 d . . . . .
O14C O 0.3933(12) 0.8568(9) 0.1328(15) 0.250 Uiso 1 1 d D U . . .
O16B O 0.8491(12) 0.5699(9) 0.2243(17) 0.250 Uiso 1 1 d D U . . .
Mg5 Mg 0.70631(19) 0.36839(18) 0.5988(2) 0.0982(18) Uani 1 1 d . . . . .
C1P C 0.390(2) 0.5393(13) 0.246(2) 0.250 Uiso 1 1 d D U . . .
C3P C 0.4087(19) 0.6004(11) 0.348(2) 0.250 Uiso 1 1 d D U . . .
H3P1 H 0.4380 0.5954 0.3957 0.300 Uiso 1 1 calc R U . . .
H3P2 H 0.3751 0.6031 0.3495 0.300 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg6 O11A 1.973(8) 2_656 ?
Mg6 O8A 2.022(6) . ?
Mg6 O10A 2.053(7) 2_656 ?
Mg6 O9A 2.076(6) . ?
Mg6 O6O 2.126(8) . ?
Mg6 O6I 2.183(9) . ?
Mg6 C25A 2.777(9) 2_656 ?
Mg6 C18A 2.781(9) . ?
Mg6 C24A 2.842(9) 2_656 ?
Mg6 C19A 2.858(10) . ?
Mg2 O2C 1.953(8) . ?
Mg2 O2B 1.997(8) . ?
Mg2 O3C 2.026(6) . ?
Mg2 O2I 2.040(11) . ?
Mg2 O1B 2.090(8) . ?
Mg2 O2O 2.191(9) . ?
Mg2 C4B 2.792(8) . ?
Mg2 C4C 2.804(9) . ?
Mg2 C5C 2.806(9) . ?
Mg12 O8B 1.990(9) 2_656 ?
Mg12 O5A 2.003(9) . ?
Mg12 O6A 2.054(7) . ?
Mg12 O7B 2.056(7) 2_656 ?
Mg12 O12I 2.06(2) . ?
Mg12 O12O 2.31(2) . ?
Mg12 C18B 2.786(9) 2_656 ?
Mg12 C11A 2.798(10) . ?
Mg12 C12A 2.802(8) . ?
Mg12 C17B 2.834(10) 2_656 ?
Mg10 O5A 1.963(9) . ?
Mg10 O11C 2.019(7) . ?
Mg10 O12C 2.050(7) . ?
Mg10 O10I 2.069(15) . ?
Mg10 O4A 2.080(8) . ?
Mg10 O10O 2.190(13) . ?
Mg10 C11A 2.755(9) . ?
Mg10 C10A 2.842(9) . ?
Mg10 C26C 2.850(9) . ?
Mg10 C25C 2.856(10) . ?
Mg7 O5C 1.946(6) . ?
Mg7 O11B 1.960(8) . ?
Mg7 O7I 1.983(13) . ?
Mg7 O4C 2.034(7) . ?
Mg7 O12B 2.104(8) . ?
Mg7 O7O 2.346(10) . ?
Mg7 C25B 2.738(10) . ?
Mg7 C11C 2.764(8) . ?
Mg7 C10C 2.833(9) . ?
Mg7 C26B 2.841(10) . ?
Mg3 O2A 1.992(9) . ?
Mg3 O2C 2.022(8) . ?
Mg3 O3A 2.049(6) . ?
Mg3 O1C 2.068(8) . ?
Mg3 O3O 2.205(15) . ?
Mg3 O3I 2.352(15) . ?
Mg3 C4A 2.750(10) . ?
Mg3 C4C 2.835(9) . ?
Mg3 C3C 2.849(9) . ?
Mg3 C5A 2.852(10) . ?
Mg1 O2B 2.019(8) . ?
Mg1 O2A 2.027(10) . ?
Mg1 O3B 2.055(7) . ?
Mg1 O1A 2.067(7) . ?
Mg1 O1I 2.146(15) . ?
Mg1 O1O 2.21(3) . ?
Mg1 C4A 2.756(11) . ?
Mg1 C5B 2.823(9) . ?
Mg1 C4B 2.845(10) . ?
Mg1 C3A 2.859(9) . ?
Mg4 O11A 2.006(8) . ?
Mg4 O4B 2.011(7) . ?
Mg4 O5B 2.018(7) . ?
Mg4 O12A 2.061(7) . ?
Mg4 O4I 2.224(12) . ?
Mg4 C25A 2.777(10) . ?
Mg4 C11B 2.794(8) . ?
Mg4 C26A 2.801(10) . ?
Mg4 C10B 2.828(8) . ?
Mg9 O8C 1.988(7) . ?
Mg9 O11B 1.991(8) 2_656 ?
Mg9 O9C 2.008(7) . ?
Mg9 O10B 2.027(7) 2_656 ?
Mg9 O9I 2.076(15) . ?
Mg9 O9O 2.371(11) . ?
Mg9 C25B 2.800(9) 2_656 ?
Mg9 C24B 2.816(10) 2_656 ?
Mg9 C18C 2.827(10) . ?
Mg9 C19C 2.829(9) . ?
Mg8 O8C 2.007(7) . ?
Mg8 O7C 2.021(7) . ?
Mg8 O5C 2.048(6) 2_656 ?
Mg8 O6C 2.074(6) 2_656 ?
Mg8 O8O 2.078(7) . ?
Mg8 O8I 2.226(12) . ?
Mg8 C18C 2.784(9) . ?
Mg8 C11C 2.805(9) 2_656 ?
Mg8 C17C 2.806(8) . ?
Mg8 C12C 2.869(8) 2_656 ?
O10A C24A 1.370(11) . ?
O10A Mg6 2.053(7) 2_656 ?
O9C C19C 1.402(10) . ?
O6B C12B 1.393(11) . ?
O6B Mg5 2.074(6) . ?
O4A C10A 1.343(11) . ?
O11A C25A 1.369(11) . ?
O11A Mg6 1.973(8) 2_656 ?
O8A C18A 1.302(11) . ?
O8A Mg5 1.992(7) 2_656 ?
O7B C17B 1.345(10) . ?
O7B Mg12 2.056(7) 2_656 ?
O9A C19A 1.375(11) . ?
O6A C12A 1.333(11) . ?
O4C C10C 1.347(10) . ?
O12A C26A 1.382(11) . ?
O7C C17C 1.386(9) . ?
O8O C1D 1.270(13) . ?
O3B C5B 1.358(10) . ?
O4B C10B 1.384(10) . ?
O10B C24B 1.356(11) . ?
O10B Mg9 2.027(7) 2_656 ?
O3C C5C 1.368(11) . ?
O5B C11B 1.345(10) . ?
O5B Mg5 1.986(8) . ?
O1C C3C 1.452(10) . ?
C14A C16A 1.511(12) . ?
C14A C13A 1.535(10) . ?
C14A C32A 1.560(11) . ?
C14A H14A 1.0000 . ?
O12B C26B 1.359(11) . ?
C19A C20A 1.385(13) . ?
C19A C18A 1.447(11) . ?
C2B C1B 1.386(12) . ?
C2B C3B 1.417(11) . ?
C2B C28B 1.501(11) . ?
C1A C2A 1.384(13) . ?
C1A C6A 1.411(12) . ?
C1A H1A 0.9500 . ?
C16B C17B 1.376(13) . ?
C16B C15B 1.390(12) . ?
C16B C14B 1.527(11) . ?
O3A C5A 1.335(11) . ?
C20A C15A 1.420(12) . ?
C20A C21A 1.499(11) . ?
O1B C3B 1.383(11) . ?
C21A C23A 1.545(12) . ?
C21A C35A 1.549(11) . ?
C21A H21A 1.0000 . ?
C13A C8A 1.321(14) . ?
C13A C12A 1.430(9) . ?
C10B C11B 1.415(12) . ?
C10B C9B 1.437(10) . ?
C9B C8B 1.361(14) . ?
C9B C7B 1.473(13) . ?
C24A C23A 1.365(12) . ?
C24A C25A 1.419(13) . ?
C24A Mg6 2.842(9) 2_656 ?
C6A C5A 1.367(13) . ?
C6A C7A 1.517(12) . ?
C19C C18C 1.384(12) . ?
C19C C20C 1.410(12) . ?
O7A C17A 1.337(10) . ?
O7A Mg5 2.078(7) 2_656 ?
C11B C12B 1.386(13) . ?
C11B Mg5 2.754(9) . ?
C27C C22C 1.375(11) . ?
C27C C26C 1.414(12) . ?
C27C C28C 1.450(14) . ?
O6C C12C 1.377(10) . ?
O6C Mg8 2.074(6) 2_656 ?
C23A C22A 1.462(12) . ?
O1A C3A 1.361(11) . ?
O11B C25B 1.394(11) . ?
O11B Mg9 1.991(8) 2_656 ?
O2B C4B 1.391(9) . ?
C18A C17A 1.421(11) . ?
C18A Mg5 2.725(9) 2_656 ?
C12B C13B 1.398(11) . ?
C12B Mg5 2.832(9) . ?
O11C C25C 1.396(11) . ?
O11C Mg11 1.974(8) . ?
O5C C11C 1.353(10) . ?
O5C Mg8 2.048(6) 2_656 ?
O10C C24C 1.428(11) . ?
O10C Mg11 2.086(7) . ?
C2A C3A 1.338(12) . ?
C2A C28A 1.573(11) . ?
O9B C19B 1.421(10) . ?
O9B Mg11 2.032(8) 2_656 ?
C15A C16A 1.408(12) . ?
C15A H15A 0.9500 . ?
C10C C9C 1.410(11) . ?
C10C C11C 1.422(12) . ?
O8C C18C 1.418(10) . ?
C17B C18B 1.428(13) . ?
C17B Mg12 2.834(10) 2_656 ?
O2A C4A 1.307(12) . ?
C29C C7C 1.567(11) . ?
C29C C30C 1.609(14) . ?
C29C H29A 0.9900 . ?
C29C H29B 0.9900 . ?
C8B C13B 1.399(14) . ?
C8B H8B 0.9500 . ?
O12C C26C 1.404(10) . ?
C22A C27A 1.405(13) . ?
C22A H22A 0.9500 . ?
C10A C11A 1.390(14) . ?
C10A C9A 1.391(12) . ?
C28C C2C 1.515(13) . ?
C28C C38C 1.532(11) . ?
C28C H28C 1.0000 . ?
C28A C27A 1.513(11) . ?
C28A C38A 1.556(11) . ?
C28A H28A 1.0000 . ?
O8B C18B 1.352(9) . ?
O8B Mg12 1.991(9) 2_656 ?
O8B Mg11 2.029(8) 2_656 ?
C20C C15C 1.408(12) . ?
C20C C21C 1.545(11) . ?
C13B C14B 1.502(12) . ?
O5A C11A 1.383(10) . ?
C12A C11A 1.438(12) . ?
C9C C8C 1.387(12) . ?
C9C C7C 1.526(13) . ?
C11C C12C 1.389(11) . ?
C11C Mg8 2.805(9) 2_656 ?
C8A C9A 1.477(14) . ?
C8A H8A 0.9500 . ?
C16A C17A 1.383(13) . ?
C29B C30B 1.522(16) . ?
C29B C7B 1.541(12) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C32B C33B 1.515(18) . ?
C32B C14B 1.550(12) . ?
C32B H32A 0.9900 . ?
C32B H32B 0.9900 . ?
C38C C39C 1.491(16) . ?
C38C H38A 0.9900 . ?
C38C H38B 0.9900 . ?
C26A C25A 1.374(13) . ?
C26A C27A 1.400(12) . ?
C5A C4A 1.439(14) . ?
C7B C6B 1.575(12) . ?
C7B H7B 1.0000 . ?
C35C C36C 1.503(14) . ?
C35C C21C 1.527(11) . ?
C35C H35A 0.9900 . ?
C35C H35B 0.9900 . ?
C3A C4A 1.426(13) . ?
C8C C13C 1.357(11) . ?
C8C H8C 0.9500 . ?
C5B C6B 1.398(13) . ?
C5B C4B 1.419(11) . ?
C15B C20B 1.389(12) . ?
C15B H15B 0.9500 . ?
C25C C24C 1.336(14) . ?
C25C C26C 1.415(15) . ?
C25C Mg11 2.781(11) . ?
C18B C19B 1.384(12) . ?
C18B Mg11 2.770(10) 2_656 ?
C18B Mg12 2.786(9) 2_656 ?
C7C C6C 1.481(12) . ?
C7C H7C 1.0000 . ?
C15C C5O 1.392(12) . ?
C15C H15C 0.9500 . ?
C23B C22B 1.376(13) . ?
C23B C24B 1.392(13) . ?
C23B C21B 1.531(12) . ?
C4B C3B 1.342(13) . ?
C21B C35B 1.497(11) . ?
C21B C20B 1.511(11) . ?
C21B H21B 1.0000 . ?
C1B C6B 1.378(13) . ?
C1B H1B 0.9500 . ?
O2I C1Q 1.28(2) . ?
C6C C1C 1.396(12) . ?
C6C C5C 1.446(10) . ?
C22C C23C 1.400(13) . ?
C22C H22C 0.9500 . ?
C14B H14B 1.0000 . ?
C28B C27B 1.541(12) . ?
C28B C38B 1.547(10) . ?
C28B H28B 1.0000 . ?
C35A C36A 1.535(15) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C7A C29A 1.549(12) . ?
C7A C9A 1.579(12) . ?
C7A H7A 1.0000 . ?
C13C C12C 1.391(11) . ?
C13C C14C 1.511(10) . ?
C19B C20B 1.409(13) . ?
C19B Mg11 2.838(9) 2_656 ?
C24C C23C 1.374(14) . ?
C22B C27B 1.417(12) . ?
C22B H22B 0.9500 . ?
C1D N1D 1.313(12) . ?
C32C C33C 1.465(17) . ?
C32C C14C 1.532(10) . ?
C32C H32C 0.9900 . ?
C32C H32D 0.9900 . ?
C5O C17C 1.421(11) . ?
C5O C14C 1.507(12) . ?
O4I C1W 1.134(15) . ?
C24B C25B 1.427(13) . ?
C24B Mg9 2.816(10) 2_656 ?
C25A Mg6 2.777(9) 2_656 ?
O2C C4C 1.434(10) . ?
C33C C34C 1.545(16) . ?
C33C H33A 0.9900 . ?
C33C H33B 0.9900 . ?
C3C C4C 1.336(13) . ?
C3C C2C 1.429(11) . ?
C17A Mg5 2.826(10) 2_656 ?
C30C C31C 1.44(4) . ?
C30C H30A 0.9900 . ?
C30C H30B 0.9900 . ?
C33B C34B 1.504(15) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C38B C39B 1.39(3) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C18C C17C 1.341(12) . ?
C12C Mg8 2.869(8) 2_656 ?
C14C H14C 1.0000 . ?
C27B C26B 1.348(13) . ?
C2C C1C 1.381(12) . ?
C23C C21C 1.515(13) . ?
C32A C33A 1.520(17) . ?
C32A H32E 0.9900 . ?
C32A H32F 0.9900 . ?
O7I C1Q 1.36(2) . ?
N1D C2D 1.476(17) . ?
N1D C3D 1.520(17) . ?
C5C C4C 1.396(12) . ?
C35B C36B 1.513(15) . ?
C35B H35E 0.9900 . ?
C35B H35F 0.9900 . ?
C26B C25B 1.390(13) . ?
O1I C1W 1.455(19) . ?
C25B Mg9 2.800(9) 2_656 ?
C33A C34A 1.571(18) . ?
C33A H33E 0.9900 . ?
C33A H33F 0.9900 . ?
C34B O14B 1.43(3) . ?
C34B H34A 0.9900 . ?
C34B H34B 0.9900 . ?
C30A C29A 1.59(2) . ?
C30A C31A 1.68(4) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C1W C2W 1.535(19) . ?
O3I C1P 1.43(5) . ?
C21C H21C 1.0000 . ?
C30B C31B 1.503(17) . ?
C30B H30E 0.9900 . ?
C30B H30F 0.9900 . ?
C38A C39A 1.437(17) . ?
C38A H38E 0.9900 . ?
C38A H38F 0.9900 . ?
C4W C5W 1.36(3) . ?
C4W C3W 1.42(3) . ?
C4W H4W1 0.9900 . ?
C4W H4W2 0.9900 . ?
C1C H1C 0.9500 . ?
C2W N1W 1.471(15) . ?
C2W C3W 1.51(3) . ?
C2W H2W 1.0000 . ?
C36C C37C 1.361(19) . ?
C36C H36A 0.9900 . ?
C36C H36B 0.9900 . ?
N1P C5P 1.52(4) . ?
N1P C2P 1.55(3) . ?
N1P H1P1 0.9100 . ?
N1P H1P2 0.9100 . ?
C29A H29E 0.9900 . ?
C29A H29F 0.9900 . ?
C4Q C5Q 1.30(3) . ?
C4Q C3Q 1.50(4) . ?
C4Q H4Q1 0.9900 . ?
C4Q H4Q2 0.9900 . ?
C2P C3P 1.47(4) . ?
C2P C1P 1.52(4) . ?
C2P H2P 1.0000 . ?
C36B C37B 1.62(4) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C4P C5P 1.38(4) . ?
C4P C3P 1.69(4) . ?
C4P H4P1 0.9900 . ?
C4P H4P2 0.9900 . ?
C36A C37A 1.60(4) . ?
C36A H36E 0.9900 . ?
C36A H36F 0.9900 . ?
N1Q C2Q 1.39(4) . ?
N1Q C5Q 1.50(2) . ?
N1Q H1Q1 0.9100 . ?
N1Q H1Q2 0.9100 . ?
C39A C40A 1.44(2) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C34C O14C 1.14(3) . ?
C34C H34C 0.9900 . ?
C34C H34D 0.9900 . ?
C34A O14A 1.39(4) . ?
C34A H34E 0.9900 . ?
C34A H34F 0.9900 . ?
C3W H3W1 0.9900 . ?
C3W H3W2 0.9900 . ?
C5W N1W 1.51(2) . ?
C5W H5W1 0.9900 . ?
C5W H5W2 0.9900 . ?
O10I C1P 1.22(5) . ?
C3D H3D1 0.9800 . ?
C3D H3D2 0.9800 . ?
C3D H3D3 0.9800 . ?
N1W H1W1 0.9100 . ?
N1W H1W2 0.9100 . ?
C5Q H5Q1 0.9900 . ?
C5Q H5Q2 0.9900 . ?
C40B O16B 1.35(4) . ?
C40B C39B 1.57(4) . ?
C40B H40A 0.9900 . ?
C40B H40B 0.9900 . ?
O15A C37A 1.40(4) . ?
C39C C40C 1.55(4) . ?
C39C H39C 0.9900 . ?
C39C H39D 0.9900 . ?
C2D H2D1 0.9800 . ?
C2D H2D2 0.9800 . ?
C2D H2D3 0.9800 . ?
C1Q C2Q 1.54(4) . ?
Mg11 O8B 2.029(8) 2_656 ?
Mg11 O9B 2.032(8) 2_656 ?
Mg11 O11I 2.130(19) . ?
Mg11 O11O 2.24(2) . ?
Mg11 C18B 2.770(10) 2_656 ?
Mg11 C19B 2.838(9) 2_656 ?
C31A O13A 1.55(4) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
O13B C31B 1.57(3) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
O13C C31C 1.45(4) . ?
C31C H31E 0.9900 . ?
C31C H31F 0.9900 . ?
C3Q C2Q 1.50(4) . ?
C3Q H3Q1 0.9900 . ?
C3Q H3Q2 0.9900 . ?
C37C O15C 1.41(3) . ?
C37C H37A 0.9900 . ?
C37C H37B 0.9900 . ?
C5P H5P1 0.9900 . ?
C5P H5P2 0.9900 . ?
C2Q H2Q 1.0000 . ?
O16C C40C 1.73(4) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C39B H39E 0.9900 . ?
C39B H39F 0.9900 . ?
C40C H40C 0.9900 . ?
C40C H40D 0.9900 . ?
C40A O16A 1.50(3) . ?
C40A H40E 0.9900 . ?
C40A H40F 0.9900 . ?
O15B C37B 1.58(4) . ?
C37B H37E 0.9900 . ?
C37B H37F 0.9900 . ?
O5I Mg5 2.151(18) . ?
Mg5 O8A 1.992(7) 2_656 ?
Mg5 O7A 2.078(7) 2_656 ?
Mg5 C18A 2.725(9) 2_656 ?
Mg5 C17A 2.826(10) 2_656 ?
C3P H3P1 0.9900 . ?
C3P H3P2 0.9900 . ?

loop_
_geom_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
_geom_angle_publ_flag
O11A Mg6 O8A 101.6(3) 2_656 . ?
O11A Mg6 O10A 83.4(3) 2_656 2_656 ?
O8A Mg6 O10A 173.0(3) . 2_656 ?
O11A Mg6 O9A 175.9(3) 2_656 . ?
O8A Mg6 O9A 82.1(2) . . ?
O10A Mg6 O9A 92.8(2) 2_656 . ?
O11A Mg6 O6O 90.9(3) 2_656 . ?
O8A Mg6 O6O 95.9(3) . . ?
O10A Mg6 O6O 88.8(3) 2_656 . ?
O9A Mg6 O6O 90.4(3) . . ?
O11A Mg6 O6I 88.1(4) 2_656 . ?
O8A Mg6 O6I 84.7(4) . . ?
O10A Mg6 O6I 90.7(4) 2_656 . ?
O9A Mg6 O6I 90.5(3) . . ?
O6O Mg6 O6I 178.9(4) . . ?
O11A Mg6 C25A 27.4(3) 2_656 2_656 ?
O8A Mg6 C25A 128.9(3) . 2_656 ?
O10A Mg6 C25A 56.0(2) 2_656 2_656 ?
O9A Mg6 C25A 148.7(3) . 2_656 ?
O6O Mg6 C25A 90.4(3) . 2_656 ?
O6I Mg6 C25A 88.5(3) . 2_656 ?
O11A Mg6 C18A 127.3(3) 2_656 . ?
O8A Mg6 C18A 25.8(2) . . ?
O10A Mg6 C18A 149.2(3) 2_656 . ?
O9A Mg6 C18A 56.5(2) . . ?
O6O Mg6 C18A 92.2(3) . . ?
O6I Mg6 C18A 88.7(4) . . ?
C25A Mg6 C18A 154.6(3) 2_656 . ?
O11A Mg6 C24A 56.6(3) 2_656 2_656 ?
O8A Mg6 C24A 157.9(3) . 2_656 ?
O10A Mg6 C24A 26.8(2) 2_656 2_656 ?
O9A Mg6 C24A 119.6(3) . 2_656 ?
O6O Mg6 C24A 88.6(3) . 2_656 ?
O6I Mg6 C24A 90.5(4) . 2_656 ?
C25A Mg6 C24A 29.2(3) 2_656 2_656 ?
C18A Mg6 C24A 176.0(3) . 2_656 ?
O11A Mg6 C19A 157.0(3) 2_656 . ?
O8A Mg6 C19A 55.4(2) . . ?
O10A Mg6 C19A 119.6(3) 2_656 . ?
O9A Mg6 C19A 26.8(2) . . ?
O6O Mg6 C19A 90.6(3) . . ?
O6I Mg6 C19A 90.5(3) . . ?
C25A Mg6 C19A 175.5(3) 2_656 . ?
C18A Mg6 C19A 29.7(2) . . ?
C24A Mg6 C19A 146.4(3) 2_656 . ?
O2C Mg2 O2B 101.0(3) . . ?
O2C Mg2 O3C 84.5(3) . . ?
O2B Mg2 O3C 166.0(4) . . ?
O2C Mg2 O2I 102.8(6) . . ?
O2B Mg2 O2I 90.6(5) . . ?
O3C Mg2 O2I 100.7(4) . . ?
O2C Mg2 O1B 165.6(5) . . ?
O2B Mg2 O1B 82.1(3) . . ?
O3C Mg2 O1B 89.5(3) . . ?
O2I Mg2 O1B 91.2(5) . . ?
O2C Mg2 O2O 77.5(5) . . ?
O2B Mg2 O2O 85.5(5) . . ?
O3C Mg2 O2O 83.2(4) . . ?
O2I Mg2 O2O 176.1(6) . . ?
O1B Mg2 O2O 88.8(4) . . ?
O2C Mg2 C4B 128.0(3) . . ?
O2B Mg2 C4B 28.0(3) . . ?
O3C Mg2 C4B 142.2(3) . . ?
O2I Mg2 C4B 91.0(5) . . ?
O1B Mg2 C4B 54.1(3) . . ?
O2O Mg2 C4B 85.9(5) . . ?
O2C Mg2 C4C 28.6(3) . . ?
O2B Mg2 C4C 129.1(3) . . ?
O3C Mg2 C4C 56.0(2) . . ?
O2I Mg2 C4C 104.1(5) . . ?
O1B Mg2 C4C 144.1(3) . . ?
O2O Mg2 C4C 78.0(5) . . ?
C4B Mg2 C4C 154.1(3) . . ?
O2C Mg2 C5C 57.3(3) . . ?
O2B Mg2 C5C 155.2(3) . . ?
O3C Mg2 C5C 27.3(2) . . ?
O2I Mg2 C5C 105.0(5) . . ?
O1B Mg2 C5C 116.0(3) . . ?
O2O Mg2 C5C 78.5(5) . . ?
C4B Mg2 C5C 162.0(3) . . ?
C4C Mg2 C5C 28.8(2) . . ?
O8B Mg12 O5A 98.7(3) 2_656 . ?
O8B Mg12 O6A 167.0(5) 2_656 . ?
O5A Mg12 O6A 83.8(3) . . ?
O8B Mg12 O7B 82.4(3) 2_656 2_656 ?
O5A Mg12 O7B 166.9(5) . 2_656 ?
O6A Mg12 O7B 92.3(3) . 2_656 ?
O8B Mg12 O12I 93.5(7) 2_656 . ?
O5A Mg12 O12I 96.6(8) . . ?
O6A Mg12 O12I 98.9(7) . . ?
O7B Mg12 O12I 96.3(7) 2_656 . ?
O8B Mg12 O12O 78.3(5) 2_656 . ?
O5A Mg12 O12O 85.6(7) . . ?
O6A Mg12 O12O 89.2(5) . . ?
O7B Mg12 O12O 81.9(6) 2_656 . ?
O12I Mg12 O12O 171.8(7) . . ?
O8B Mg12 C18B 26.8(3) 2_656 2_656 ?
O5A Mg12 C18B 125.2(3) . 2_656 ?
O6A Mg12 C18B 146.9(3) . 2_656 ?
O7B Mg12 C18B 55.7(2) 2_656 2_656 ?
O12I Mg12 C18B 93.6(7) . 2_656 ?
O12O Mg12 C18B 78.7(4) . 2_656 ?
O8B Mg12 C11A 126.1(3) 2_656 . ?
O5A Mg12 C11A 27.6(3) . . ?
O6A Mg12 C11A 56.3(3) . . ?
O7B Mg12 C11A 147.4(3) 2_656 . ?
O12I Mg12 C11A 97.1(7) . . ?
O12O Mg12 C11A 88.5(5) . . ?
C18B Mg12 C11A 151.8(3) 2_656 . ?
O8B Mg12 C12A 154.5(3) 2_656 . ?
O5A Mg12 C12A 57.4(3) . . ?
O6A Mg12 C12A 26.6(3) . . ?
O7B Mg12 C12A 118.8(3) 2_656 . ?
O12I Mg12 C12A 97.7(7) . . ?
O12O Mg12 C12A 90.2(5) . . ?
C18B Mg12 C12A 168.1(4) 2_656 . ?
C11A Mg12 C12A 29.8(2) . . ?
O8B Mg12 C17B 56.2(2) 2_656 2_656 ?
O5A Mg12 C17B 152.9(4) . 2_656 ?
O6A Mg12 C17B 118.4(3) . 2_656 ?
O7B Mg12 C17B 26.3(2) 2_656 2_656 ?
O12I Mg12 C17B 95.0(7) . 2_656 ?
O12O Mg12 C17B 79.8(6) . 2_656 ?
C18B Mg12 C17B 29.4(3) 2_656 2_656 ?
C11A Mg12 C17B 167.4(4) . 2_656 ?
C12A Mg12 C17B 144.4(3) . 2_656 ?
O5A Mg10 O11C 102.2(3) . . ?
O5A Mg10 O12C 174.3(4) . . ?
O11C Mg10 O12C 83.2(3) . . ?
O5A Mg10 O10I 92.7(5) . . ?
O11C Mg10 O10I 79.8(7) . . ?
O12C Mg10 O10I 86.4(5) . . ?
O5A Mg10 O4A 83.0(3) . . ?
O11C Mg10 O4A 174.1(3) . . ?
O12C Mg10 O4A 91.7(2) . . ?
O10I Mg10 O4A 102.9(7) . . ?
O5A Mg10 O10O 92.5(6) . . ?
O11C Mg10 O10O 88.6(5) . . ?
O12C Mg10 O10O 89.4(5) . . ?
O10I Mg10 O10O 168.0(7) . . ?
O4A Mg10 O10O 88.4(4) . . ?
O5A Mg10 C11A 28.2(3) . . ?
O11C Mg10 C11A 130.0(3) . . ?
O12C Mg10 C11A 146.6(3) . . ?
O10I Mg10 C11A 101.1(5) . . ?
O4A Mg10 C11A 55.0(3) . . ?
O10O Mg10 C11A 88.5(5) . . ?
O5A Mg10 C10A 56.9(3) . . ?
O11C Mg10 C10A 158.4(3) . . ?
O12C Mg10 C10A 117.9(3) . . ?
O10I Mg10 C10A 104.5(6) . . ?
O4A Mg10 C10A 26.3(3) . . ?
O10O Mg10 C10A 87.4(5) . . ?
C11A Mg10 C10A 28.7(3) . . ?
O5A Mg10 C26C 157.7(3) . . ?
O11C Mg10 C26C 55.6(3) . . ?
O12C Mg10 C26C 27.6(2) . . ?
O10I Mg10 C26C 82.1(5) . . ?
O4A Mg10 C26C 119.3(3) . . ?
O10O Mg10 C26C 89.0(5) . . ?
C11A Mg10 C26C 173.8(3) . . ?
C10A Mg10 C26C 145.4(2) . . ?
O5A Mg10 C25C 129.0(3) . . ?
O11C Mg10 C25C 26.9(3) . . ?
O12C Mg10 C25C 56.3(3) . . ?
O10I Mg10 C25C 79.3(6) . . ?
O4A Mg10 C25C 147.9(3) . . ?
O10O Mg10 C25C 89.0(5) . . ?
C11A Mg10 C25C 156.8(3) . . ?
C10A Mg10 C25C 173.3(3) . . ?
C26C Mg10 C25C 28.7(3) . . ?
O5C Mg7 O11B 102.0(3) . . ?
O5C Mg7 O7I 97.8(5) . . ?
O11B Mg7 O7I 83.3(5) . . ?
O5C Mg7 O4C 82.3(3) . . ?
O11B Mg7 O4C 172.5(5) . . ?
O7I Mg7 O4C 102.4(5) . . ?
O5C Mg7 O12B 172.0(4) . . ?
O11B Mg7 O12B 84.6(3) . . ?
O7I Mg7 O12B 87.5(4) . . ?
O4C Mg7 O12B 90.7(3) . . ?
O5C Mg7 O7O 90.6(4) . . ?
O11B Mg7 O7O 88.3(4) . . ?
O7I Mg7 O7O 169.2(5) . . ?
O4C Mg7 O7O 85.4(3) . . ?
O12B Mg7 O7O 85.0(4) . . ?
O5C Mg7 C25B 130.9(3) . . ?
O11B Mg7 C25B 28.9(3) . . ?
O7I Mg7 C25B 80.9(4) . . ?
O4C Mg7 C25B 146.3(3) . . ?
O12B Mg7 C25B 55.8(3) . . ?
O7O Mg7 C25B 88.5(3) . . ?
O5C Mg7 C11C 26.8(2) . . ?
O11B Mg7 C11C 128.5(3) . . ?
O7I Mg7 C11C 102.8(4) . . ?
O4C Mg7 C11C 55.5(2) . . ?
O12B Mg7 C11C 145.9(3) . . ?
O7O Mg7 C11C 87.7(3) . . ?
C25B Mg7 C11C 157.3(3) . . ?
O5C Mg7 C10C 56.2(2) . . ?
O11B Mg7 C10C 156.9(3) . . ?
O7I Mg7 C10C 105.6(5) . . ?
O4C Mg7 C10C 26.1(2) . . ?
O12B Mg7 C10C 116.6(3) . . ?
O7O Mg7 C10C 84.7(3) . . ?
C25B Mg7 C10C 170.3(3) . . ?
C11C Mg7 C10C 29.4(2) . . ?
O5C Mg7 C26B 159.5(3) . . ?
O11B Mg7 C26B 57.6(3) . . ?
O7I Mg7 C26B 83.0(4) . . ?
O4C Mg7 C26B 117.7(3) . . ?
O12B Mg7 C26B 27.0(3) . . ?
O7O Mg7 C26B 86.8(3) . . ?
C25B Mg7 C26B 28.8(3) . . ?
C11C Mg7 C26B 171.6(3) . . ?
C10C Mg7 C26B 143.4(3) . . ?
O2A Mg3 O2C 102.1(3) . . ?
O2A Mg3 O3A 80.9(3) . . ?
O2C Mg3 O3A 176.6(4) . . ?
O2A Mg3 O1C 172.9(4) . . ?
O2C Mg3 O1C 84.6(3) . . ?
O3A Mg3 O1C 92.4(2) . . ?
O2A Mg3 O3O 88.1(6) . . ?
O2C Mg3 O3O 92.2(6) . . ?
O3A Mg3 O3O 86.3(5) . . ?
O1C Mg3 O3O 93.9(4) . . ?
O2A Mg3 O3I 94.0(7) . . ?
O2C Mg3 O3I 88.1(6) . . ?
O3A Mg3 O3I 93.3(5) . . ?
O1C Mg3 O3I 84.0(5) . . ?
O3O Mg3 O3I 177.8(6) . . ?
O2A Mg3 C4A 26.3(3) . . ?
O2C Mg3 C4A 127.6(3) . . ?
O3A Mg3 C4A 55.2(3) . . ?
O1C Mg3 C4A 147.4(3) . . ?
O3O Mg3 C4A 81.8(5) . . ?
O3I Mg3 C4A 99.7(6) . . ?
O2A Mg3 C4C 130.7(3) . . ?
O2C Mg3 C4C 28.6(3) . . ?
O3A Mg3 C4C 148.3(3) . . ?
O1C Mg3 C4C 56.2(3) . . ?
O3O Mg3 C4C 91.3(5) . . ?
O3I Mg3 C4C 87.9(6) . . ?
C4A Mg3 C4C 155.4(3) . . ?
O2A Mg3 C3C 157.8(3) . . ?
O2C Mg3 C3C 55.8(3) . . ?
O3A Mg3 C3C 121.2(3) . . ?
O1C Mg3 C3C 29.2(3) . . ?
O3O Mg3 C3C 90.4(4) . . ?
O3I Mg3 C3C 88.0(6) . . ?
C4A Mg3 C3C 171.5(4) . . ?
C4C Mg3 C3C 27.2(3) . . ?
O2A Mg3 C5A 55.5(3) . . ?
O2C Mg3 C5A 157.3(3) . . ?
O3A Mg3 C5A 25.5(2) . . ?
O1C Mg3 C5A 117.9(3) . . ?
O3O Mg3 C5A 84.1(5) . . ?
O3I Mg3 C5A 96.4(6) . . ?
C4A Mg3 C5A 29.7(3) . . ?
C4C Mg3 C5A 172.4(3) . . ?
C3C Mg3 C5A 146.3(2) . . ?
O2B Mg1 O2A 102.6(3) . . ?
O2B Mg1 O3B 82.7(3) . . ?
O2A Mg1 O3B 174.3(4) . . ?
O2B Mg1 O1A 175.0(4) . . ?
O2A Mg1 O1A 81.6(3) . . ?
O3B Mg1 O1A 93.0(3) . . ?
O2B Mg1 O1I 94.9(4) . . ?
O2A Mg1 O1I 84.0(6) . . ?
O3B Mg1 O1I 97.9(5) . . ?
O1A Mg1 O1I 88.0(4) . . ?
O2B Mg1 O1O 87.6(5) . . ?
O2A Mg1 O1O 93.1(8) . . ?
O3B Mg1 O1O 84.7(7) . . ?
O1A Mg1 O1O 89.6(5) . . ?
O1I Mg1 O1O 176.5(7) . . ?
O2B Mg1 C4A 128.2(3) . . ?
O2A Mg1 C4A 26.5(3) . . ?
O3B Mg1 C4A 147.8(3) . . ?
O1A Mg1 C4A 55.7(3) . . ?
O1I Mg1 C4A 89.0(5) . . ?
O1O Mg1 C4A 87.6(7) . . ?
O2B Mg1 C5B 55.9(2) . . ?
O2A Mg1 C5B 158.0(3) . . ?
O3B Mg1 C5B 26.9(2) . . ?
O1A Mg1 C5B 119.6(3) . . ?
O1I Mg1 C5B 101.0(4) . . ?
O1O Mg1 C5B 82.3(6) . . ?
C4A Mg1 C5B 169.0(4) . . ?
O2B Mg1 C4B 27.0(2) . . ?
O2A Mg1 C4B 129.2(3) . . ?
O3B Mg1 C4B 55.9(2) . . ?
O1A Mg1 C4B 148.4(3) . . ?
O1I Mg1 C4B 100.7(4) . . ?
O1O Mg1 C4B 82.7(5) . . ?
C4A Mg1 C4B 153.3(3) . . ?
C5B Mg1 C4B 29.0(2) . . ?
O2B Mg1 C3A 157.5(3) . . ?
O2A Mg1 C3A 55.4(3) . . ?
O3B Mg1 C3A 119.2(3) . . ?
O1A Mg1 C3A 26.3(3) . . ?
O1I Mg1 C3A 87.5(4) . . ?
O1O Mg1 C3A 89.2(5) . . ?
C4A Mg1 C3A 29.4(3) . . ?
C5B Mg1 C3A 145.4(3) . . ?
C4B Mg1 C3A 170.8(4) . . ?
O11A Mg4 O4B 165.4(4) . . ?
O11A Mg4 O5B 100.3(3) . . ?
O4B Mg4 O5B 82.9(3) . . ?
O11A Mg4 O12A 83.8(3) . . ?
O4B Mg4 O12A 90.6(3) . . ?
O5B Mg4 O12A 168.8(4) . . ?
O11A Mg4 O4I 87.4(5) . . ?
O4B Mg4 O4I 106.3(5) . . ?
O5B Mg4 O4I 99.3(4) . . ?
O12A Mg4 O4I 91.3(3) . . ?
O11A Mg4 C25A 27.7(3) . . ?
O4B Mg4 C25A 146.2(3) . . ?
O5B Mg4 C25A 128.0(3) . . ?
O12A Mg4 C25A 56.5(3) . . ?
O4I Mg4 C25A 83.9(4) . . ?
O11A Mg4 C11B 126.6(3) . . ?
O4B Mg4 C11B 56.2(3) . . ?
O5B Mg4 C11B 26.7(3) . . ?
O12A Mg4 C11B 146.3(3) . . ?
O4I Mg4 C11B 103.1(4) . . ?
C25A Mg4 C11B 154.0(3) . . ?
O11A Mg4 C26A 56.1(3) . . ?
O4B Mg4 C26A 118.6(3) . . ?
O5B Mg4 C26A 155.9(3) . . ?
O12A Mg4 C26A 28.1(3) . . ?
O4I Mg4 C26A 85.6(4) . . ?
C25A Mg4 C26A 28.5(3) . . ?
C11B Mg4 C26A 170.8(4) . . ?
O11A Mg4 C10B 153.4(3) . . ?
O4B Mg4 C10B 27.1(3) . . ?
O5B Mg4 C10B 55.8(3) . . ?
O12A Mg4 C10B 117.5(3) . . ?
O4I Mg4 C10B 106.6(4) . . ?
C25A Mg4 C10B 168.6(3) . . ?
C11B Mg4 C10B 29.2(3) . . ?
C26A Mg4 C10B 145.3(3) . . ?
O8C Mg9 O11B 97.8(3) . 2_656 ?
O8C Mg9 O9C 83.7(3) . . ?
O11B Mg9 O9C 171.1(5) 2_656 . ?
O8C Mg9 O10B 170.9(5) . 2_656 ?
O11B Mg9 O10B 83.9(3) 2_656 2_656 ?
O9C Mg9 O10B 93.3(3) . 2_656 ?
O8C Mg9 O9I 85.1(5) . . ?
O11B Mg9 O9I 95.3(6) 2_656 . ?
O9C Mg9 O9I 93.5(5) . . ?
O10B Mg9 O9I 103.8(5) 2_656 . ?
O8C Mg9 O9O 86.4(4) . . ?
O11B Mg9 O9O 88.5(4) 2_656 . ?
O9C Mg9 O9O 82.9(4) . . ?
O10B Mg9 O9O 84.6(4) 2_656 . ?
O9I Mg9 O9O 171.1(6) . . ?
O8C Mg9 C25B 125.5(3) . 2_656 ?
O11B Mg9 C25B 27.8(3) 2_656 2_656 ?
O9C Mg9 C25B 149.0(3) . 2_656 ?
O10B Mg9 C25B 56.1(3) 2_656 2_656 ?
O9I Mg9 C25B 98.8(5) . 2_656 ?
O9O Mg9 C25B 88.3(3) . 2_656 ?
O8C Mg9 C24B 154.0(3) . 2_656 ?
O11B Mg9 C24B 57.2(3) 2_656 2_656 ?
O9C Mg9 C24B 119.9(3) . 2_656 ?
O10B Mg9 C24B 26.7(2) 2_656 2_656 ?
O9I Mg9 C24B 102.9(5) . 2_656 ?
O9O Mg9 C24B 85.9(3) . 2_656 ?
C25B Mg9 C24B 29.4(3) 2_656 2_656 ?
O8C Mg9 C18C 27.9(3) . . ?
O11B Mg9 C18C 125.6(3) 2_656 . ?
O9C Mg9 C18C 55.9(2) . . ?
O10B Mg9 C18C 148.7(3) 2_656 . ?
O9I Mg9 C18C 85.4(5) . . ?
O9O Mg9 C18C 85.8(3) . . ?
C25B Mg9 C18C 153.1(3) 2_656 . ?
C24B Mg9 C18C 171.2(3) 2_656 . ?
O8C Mg9 C19C 56.2(3) . . ?
O11B Mg9 C19C 153.2(3) 2_656 . ?
O9C Mg9 C19C 27.6(2) . . ?
O10B Mg9 C19C 120.8(3) 2_656 . ?
O9I Mg9 C19C 89.1(5) . . ?
O9O Mg9 C19C 83.9(3) . . ?
C25B Mg9 C19C 172.0(4) 2_656 . ?
C24B Mg9 C19C 147.0(3) 2_656 . ?
C18C Mg9 C19C 28.3(2) . . ?
O8C Mg8 O7C 84.4(3) . . ?
O8C Mg8 O5C 99.2(3) . 2_656 ?
O7C Mg8 O5C 171.5(3) . 2_656 ?
O8C Mg8 O6C 174.6(3) . 2_656 ?
O7C Mg8 O6C 94.1(3) . 2_656 ?
O5C Mg8 O6C 81.6(3) 2_656 2_656 ?
O8C Mg8 O8O 94.0(3) . . ?
O7C Mg8 O8O 92.6(3) . . ?
O5C Mg8 O8O 94.9(3) 2_656 . ?
O6C Mg8 O8O 91.2(3) 2_656 . ?
O8C Mg8 O8I 83.0(4) . . ?
O7C Mg8 O8I 88.9(5) . . ?
O5C Mg8 O8I 83.9(5) 2_656 . ?
O6C Mg8 O8I 91.8(4) 2_656 . ?
O8O Mg8 O8I 176.5(5) . . ?
O8C Mg8 C18C 29.1(3) . . ?
O7C Mg8 C18C 55.3(3) . . ?
O5C Mg8 C18C 128.2(3) 2_656 . ?
O6C Mg8 C18C 149.3(3) 2_656 . ?
O8O Mg8 C18C 93.4(3) . . ?
O8I Mg8 C18C 84.9(4) . . ?
O8C Mg8 C11C 126.3(3) . 2_656 ?
O7C Mg8 C11C 148.9(3) . 2_656 ?
O5C Mg8 C11C 27.1(2) 2_656 2_656 ?
O6C Mg8 C11C 54.8(2) 2_656 2_656 ?
O8O Mg8 C11C 90.8(3) . 2_656 ?
O8I Mg8 C11C 89.5(5) . 2_656 ?
C18C Mg8 C11C 155.2(3) . 2_656 ?
O8C Mg8 C17C 56.8(2) . . ?
O7C Mg8 C17C 27.8(2) . . ?
O5C Mg8 C17C 155.8(3) 2_656 . ?
O6C Mg8 C17C 121.9(3) 2_656 . ?
O8O Mg8 C17C 91.1(3) . . ?
O8I Mg8 C17C 88.8(5) . . ?
C18C Mg8 C17C 27.8(2) . . ?
C11C Mg8 C17C 176.3(3) 2_656 . ?
O8C Mg8 C12C 154.5(3) . 2_656 ?
O7C Mg8 C12C 120.8(3) . 2_656 ?
O5C Mg8 C12C 55.3(2) 2_656 2_656 ?
O6C Mg8 C12C 26.6(2) 2_656 2_656 ?
O8O Mg8 C12C 89.3(3) . 2_656 ?
O8I Mg8 C12C 92.6(4) . 2_656 ?
C18C Mg8 C12C 175.4(3) . 2_656 ?
C11C Mg8 C12C 28.3(2) 2_656 2_656 ?
C17C Mg8 C12C 148.5(2) . 2_656 ?
C24A O10A Mg6 110.7(5) . 2_656 ?
C19C O9C Mg9 110.9(5) . . ?
C12B O6B Mg5 108.0(5) . . ?
C10A O4A Mg10 110.4(6) . . ?
C25A O11A Mg6 111.1(5) . 2_656 ?
C25A O11A Mg4 109.3(6) . . ?
Mg6 O11A Mg4 137.1(4) 2_656 . ?
C18A O8A Mg5 109.9(5) . 2_656 ?
C18A O8A Mg6 111.7(5) . . ?
Mg5 O8A Mg6 138.3(4) 2_656 . ?
C17B O7B Mg12 111.1(5) . 2_656 ?
C19A O9A Mg6 110.2(5) . . ?
C12A O6A Mg12 109.8(5) . . ?
C10C O4C Mg7 112.2(5) . . ?
C26A O12A Mg4 107.3(5) . . ?
C17C O7C Mg8 109.5(5) . . ?
C1D O8O Mg8 123.4(6) . . ?
C5B O3B Mg1 109.9(5) . . ?
C10B O4B Mg4 111.5(5) . . ?
C24B O10B Mg9 111.1(5) . 2_656 ?
C5C O3C Mg2 110.0(5) . . ?
C11B O5B Mg5 110.1(6) . . ?
C11B O5B Mg4 110.8(6) . . ?
Mg5 O5B Mg4 137.6(4) . . ?
C3C O1C Mg3 106.8(5) . . ?
C16A C14A C13A 107.6(6) . . ?
C16A C14A C32A 111.3(7) . . ?
C13A C14A C32A 113.3(7) . . ?
C16A C14A H14A 108.1 . . ?
C13A C14A H14A 108.1 . . ?
C32A C14A H14A 108.1 . . ?
C26B O12B Mg7 108.3(6) . . ?
O9A C19A C20A 124.1(7) . . ?
O9A C19A C18A 115.1(8) . . ?
C20A C19A C18A 120.5(8) . . ?
O9A C19A Mg6 43.0(4) . . ?
C20A C19A Mg6 165.0(6) . . ?
C18A C19A Mg6 72.2(5) . . ?
C1B C2B C3B 117.6(7) . . ?
C1B C2B C28B 124.6(7) . . ?
C3B C2B C28B 117.7(7) . . ?
C2A C1A C6A 119.4(8) . . ?
C2A C1A H1A 120.3 . . ?
C6A C1A H1A 120.3 . . ?
C17B C16B C15B 119.2(7) . . ?
C17B C16B C14B 118.9(7) . . ?
C15B C16B C14B 121.8(7) . . ?
C5A O3A Mg3 113.2(5) . . ?
C19A C20A C15A 119.6(7) . . ?
C19A C20A C21A 118.2(7) . . ?
C15A C20A C21A 122.2(8) . . ?
C3B O1B Mg2 110.3(5) . . ?
C20A C21A C23A 108.9(6) . . ?
C20A C21A C35A 114.6(7) . . ?
C23A C21A C35A 113.3(7) . . ?
C20A C21A H21A 106.5 . . ?
C23A C21A H21A 106.5 . . ?
C35A C21A H21A 106.5 . . ?
C8A C13A C12A 119.5(8) . . ?
C8A C13A C14A 121.9(7) . . ?
C12A C13A C14A 118.5(7) . . ?
O4B C10B C11B 115.5(6) . . ?
O4B C10B C9B 124.5(8) . . ?
C11B C10B C9B 120.0(8) . . ?
O4B C10B Mg4 41.4(3) . . ?
C11B C10B Mg4 74.1(4) . . ?
C9B C10B Mg4 165.8(7) . . ?
C8B C9B C10B 117.4(9) . . ?
C8B C9B C7B 123.6(7) . . ?
C10B C9B C7B 118.9(8) . . ?
C23A C24A O10A 124.5(8) . . ?
C23A C24A C25A 120.2(8) . . ?
O10A C24A C25A 115.3(7) . . ?
C23A C24A Mg6 167.0(6) . 2_656 ?
O10A C24A Mg6 42.5(4) . 2_656 ?
C25A C24A Mg6 72.9(5) . 2_656 ?
C5A C6A C1A 119.3(8) . . ?
C5A C6A C7A 117.9(8) . . ?
C1A C6A C7A 121.9(8) . . ?
C18C C19C O9C 117.3(7) . . ?
C18C C19C C20C 118.9(8) . . ?
O9C C19C C20C 123.8(7) . . ?
C18C C19C Mg9 75.7(5) . . ?
O9C C19C Mg9 41.5(4) . . ?
C20C C19C Mg9 165.4(6) . . ?
C17A O7A Mg5 109.7(5) . 2_656 ?
O5B C11B C12B 121.0(8) . . ?
O5B C11B C10B 119.1(7) . . ?
C12B C11B C10B 119.9(7) . . ?
O5B C11B Mg5 42.6(4) . . ?
C12B C11B Mg5 78.8(5) . . ?
C10B C11B Mg5 161.1(5) . . ?
O5B C11B Mg4 42.5(4) . . ?
C12B C11B Mg4 163.3(6) . . ?
C10B C11B Mg4 76.8(5) . . ?
Mg5 C11B Mg4 84.5(2) . . ?
C22C C27C C26C 115.2(8) . . ?
C22C C27C C28C 123.2(7) . . ?
C26C C27C C28C 121.5(8) . . ?
C12C O6C Mg8 110.8(4) . 2_656 ?
C24A C23A C22A 118.7(7) . . ?
C24A C23A C21A 121.2(7) . . ?
C22A C23A C21A 120.1(7) . . ?
C3A O1A Mg1 111.3(5) . . ?
C25B O11B Mg7 108.3(6) . . ?
C25B O11B Mg9 110.4(6) . 2_656 ?
Mg7 O11B Mg9 139.5(4) . 2_656 ?
C4B O2B Mg2 109.7(6) . . ?
C4B O2B Mg1 111.8(6) . . ?
Mg2 O2B Mg1 138.0(3) . . ?
O8A C18A C17A 122.4(7) . . ?
O8A C18A C19A 120.3(7) . . ?
C17A C18A C19A 117.2(8) . . ?
O8A C18A Mg5 43.4(3) . 2_656 ?
C17A C18A Mg5 79.1(5) . 2_656 ?
C19A C18A Mg5 162.1(6) . 2_656 ?
O8A C18A Mg6 42.5(4) . . ?
C17A C18A Mg6 164.6(6) . . ?
C19A C18A Mg6 78.1(5) . . ?
Mg5 C18A Mg6 85.9(3) 2_656 . ?
C11B C12B O6B 116.7(7) . . ?
C11B C12B C13B 120.4(8) . . ?
O6B C12B C13B 122.8(8) . . ?
C11B C12B Mg5 72.5(5) . . ?
O6B C12B Mg5 44.2(3) . . ?
C13B C12B Mg5 166.4(7) . . ?
C25C O11C Mg11 110.1(6) . . ?
C25C O11C Mg10 112.2(6) . . ?
Mg11 O11C Mg10 136.4(4) . . ?
C11C O5C Mg7 112.7(5) . . ?
C11C O5C Mg8 109.4(5) . 2_656 ?
Mg7 O5C Mg8 137.5(3) . 2_656 ?
C24C O10C Mg11 108.7(6) . . ?
C3A C2A C1A 121.7(8) . . ?
C3A C2A C28A 118.5(8) . . ?
C1A C2A C28A 119.2(7) . . ?
C19B O9B Mg11 109.3(5) . 2_656 ?
C16A C15A C20A 121.2(8) . . ?
C16A C15A H15A 119.4 . . ?
C20A C15A H15A 119.4 . . ?
O4C C10C C9C 126.3(7) . . ?
O4C C10C C11C 114.1(7) . . ?
C9C C10C C11C 119.4(7) . . ?
O4C C10C Mg7 41.7(3) . . ?
C9C C10C Mg7 168.0(6) . . ?
C11C C10C Mg7 72.6(4) . . ?
C18C O8C Mg9 111.1(5) . . ?
C18C O8C Mg8 107.5(5) . . ?
Mg9 O8C Mg8 140.9(4) . . ?
O7B C17B C16B 124.3(8) . . ?
O7B C17B C18B 116.0(8) . . ?
C16B C17B C18B 119.7(8) . . ?
O7B C17B Mg12 42.6(4) . 2_656 ?
C16B C17B Mg12 166.8(6) . 2_656 ?
C18B C17B Mg12 73.5(5) . 2_656 ?
C4A O2A Mg3 111.3(7) . . ?
C4A O2A Mg1 109.6(7) . . ?
Mg3 O2A Mg1 135.3(5) . . ?
C7C C29C C30C 111.2(8) . . ?
C7C C29C H29A 109.4 . . ?
C30C C29C H29A 109.4 . . ?
C7C C29C H29B 109.4 . . ?
C30C C29C H29B 109.4 . . ?
H29A C29C H29B 108.0 . . ?
C9B C8B C13B 123.6(8) . . ?
C9B C8B H8B 118.2 . . ?
C13B C8B H8B 118.2 . . ?
C26C O12C Mg10 109.8(5) . . ?
C27A C22A C23A 119.9(7) . . ?
C27A C22A H22A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
O4A C10A C11A 115.4(7) . . ?
O4A C10A C9A 125.0(9) . . ?
C11A C10A C9A 119.5(8) . . ?
O4A C10A Mg10 43.3(4) . . ?
C11A C10A Mg10 72.2(5) . . ?
C9A C10A Mg10 167.1(7) . . ?
C27C C28C C2C 110.4(7) . . ?
C27C C28C C38C 113.7(7) . . ?
C2C C28C C38C 111.7(8) . . ?
C27C C28C H28C 106.9 . . ?
C2C C28C H28C 106.9 . . ?
C38C C28C H28C 106.9 . . ?
C27A C28A C38A 115.5(7) . . ?
C27A C28A C2A 111.1(7) . . ?
C38A C28A C2A 113.3(7) . . ?
C27A C28A H28A 105.3 . . ?
C38A C28A H28A 105.3 . . ?
C2A C28A H28A 105.3 . . ?
C18B O8B Mg12 111.5(6) . 2_656 ?
C18B O8B Mg11 108.4(7) . 2_656 ?
Mg12 O8B Mg11 140.1(3) 2_656 2_656 ?
C15C C20C C19C 117.5(7) . . ?
C15C C20C C21C 121.6(7) . . ?
C19C C20C C21C 120.7(8) . . ?
C12B C13B C8B 118.7(8) . . ?
C12B C13B C14B 118.2(8) . . ?
C8B C13B C14B 123.1(7) . . ?
C11A O5A Mg10 109.6(6) . . ?
C11A O5A Mg12 110.1(6) . . ?
Mg10 O5A Mg12 140.2(4) . . ?
O6A C12A C13A 123.0(7) . . ?
O6A C12A C11A 118.4(6) . . ?
C13A C12A C11A 118.5(8) . . ?
O6A C12A Mg12 43.6(3) . . ?
C13A C12A Mg12 166.5(6) . . ?
C11A C12A Mg12 75.0(4) . . ?
C8C C9C C10C 117.2(7) . . ?
C8C C9C C7C 126.0(7) . . ?
C10C C9C C7C 116.7(7) . . ?
O5C C11C C12C 121.7(7) . . ?
O5C C11C C10C 118.5(7) . . ?
C12C C11C C10C 119.8(7) . . ?
O5C C11C Mg7 40.5(3) . . ?
C12C C11C Mg7 162.2(6) . . ?
C10C C11C Mg7 78.0(5) . . ?
O5C C11C Mg8 43.5(3) . 2_656 ?
C12C C11C Mg8 78.4(5) . 2_656 ?
C10C C11C Mg8 161.2(6) . 2_656 ?
Mg7 C11C Mg8 83.9(2) . 2_656 ?
C13A C8A C9A 122.9(8) . . ?
C13A C8A H8A 118.6 . . ?
C9A C8A H8A 118.6 . . ?
C17A C16A C15A 118.6(8) . . ?
C17A C16A C14A 119.7(7) . . ?
C15A C16A C14A 121.7(7) . . ?
C30B C29B C7B 112.9(10) . . ?
C30B C29B H29C 109.0 . . ?
C7B C29B H29C 109.0 . . ?
C30B C29B H29D 109.0 . . ?
C7B C29B H29D 109.0 . . ?
H29C C29B H29D 107.8 . . ?
C33B C32B C14B 115.1(10) . . ?
C33B C32B H32A 108.5 . . ?
C14B C32B H32A 108.5 . . ?
C33B C32B H32B 108.5 . . ?
C14B C32B H32B 108.5 . . ?
H32A C32B H32B 107.5 . . ?
C39C C38C C28C 117.2(9) . . ?
C39C C38C H38A 108.0 . . ?
C28C C38C H38A 108.0 . . ?
C39C C38C H38B 108.0 . . ?
C28C C38C H38B 108.0 . . ?
H38A C38C H38B 107.2 . . ?
C25A C26A O12A 119.1(8) . . ?
C25A C26A C27A 120.2(8) . . ?
O12A C26A C27A 120.6(8) . . ?
C25A C26A Mg4 74.8(5) . . ?
O12A C26A Mg4 44.6(4) . . ?
C27A C26A Mg4 165.0(6) . . ?
O3A C5A C6A 126.2(8) . . ?
O3A C5A C4A 112.5(8) . . ?
C6A C5A C4A 121.0(8) . . ?
O3A C5A Mg3 41.3(4) . . ?
C6A C5A Mg3 167.3(6) . . ?
C4A C5A Mg3 71.2(5) . . ?
C9B C7B C29B 113.2(8) . . ?
C9B C7B C6B 110.9(7) . . ?
C29B C7B C6B 113.0(6) . . ?
C9B C7B H7B 106.4 . . ?
C29B C7B H7B 106.4 . . ?
C6B C7B H7B 106.4 . . ?
C36C C35C C21C 116.7(8) . . ?
C36C C35C H35A 108.1 . . ?
C21C C35C H35A 108.1 . . ?
C36C C35C H35B 108.1 . . ?
C21C C35C H35B 108.1 . . ?
H35A C35C H35B 107.3 . . ?
C2A C3A O1A 125.1(8) . . ?
C2A C3A C4A 120.9(8) . . ?
O1A C3A C4A 113.7(8) . . ?
C2A C3A Mg1 167.2(7) . . ?
O1A C3A Mg1 42.4(4) . . ?
C4A C3A Mg1 71.3(5) . . ?
C13C C8C C9C 124.5(7) . . ?
C13C C8C H8C 117.7 . . ?
C9C C8C H8C 117.7 . . ?
O3B C5B C6B 122.5(7) . . ?
O3B C5B C4B 119.5(7) . . ?
C6B C5B C4B 118.0(7) . . ?
O3B C5B Mg1 43.2(4) . . ?
C6B C5B Mg1 165.7(6) . . ?
C4B C5B Mg1 76.4(5) . . ?
C20B C15B C16B 123.8(6) . . ?
C20B C15B H15B 118.1 . . ?
C16B C15B H15B 118.1 . . ?
C24C C25C O11C 122.3(9) . . ?
C24C C25C C26C 121.1(9) . . ?
O11C C25C C26C 116.3(8) . . ?
C24C C25C Mg11 80.5(6) . . ?
O11C C25C Mg11 41.8(4) . . ?
C26C C25C Mg11 156.9(7) . . ?
C24C C25C Mg10 162.1(8) . . ?
O11C C25C Mg10 40.9(4) . . ?
C26C C25C Mg10 75.4(5) . . ?
Mg11 C25C Mg10 82.2(3) . . ?
O8B C18B C19B 122.5(9) . . ?
O8B C18B C17B 118.6(8) . . ?
C19B C18B C17B 118.9(6) . . ?
O8B C18B Mg11 44.0(5) . 2_656 ?
C19B C18B Mg11 78.5(5) . 2_656 ?
C17B C18B Mg11 162.3(6) . 2_656 ?
O8B C18B Mg12 41.6(5) . 2_656 ?
C19B C18B Mg12 163.9(6) . 2_656 ?
C17B C18B Mg12 77.1(5) . 2_656 ?
Mg11 C18B Mg12 85.7(2) 2_656 2_656 ?
O2A C4A C3A 121.6(9) . . ?
O2A C4A C5A 120.1(9) . . ?
C3A C4A C5A 116.6(8) . . ?
O2A C4A Mg3 42.5(5) . . ?
C3A C4A Mg3 164.0(7) . . ?
C5A C4A Mg3 79.1(5) . . ?
O2A C4A Mg1 43.8(5) . . ?
C3A C4A Mg1 79.3(6) . . ?
C5A C4A Mg1 163.9(7) . . ?
Mg3 C4A Mg1 84.9(3) . . ?
C6C C7C C9C 109.0(7) . . ?
C6C C7C C29C 111.6(7) . . ?
C9C C7C C29C 109.7(7) . . ?
C6C C7C H7C 108.8 . . ?
C9C C7C H7C 108.8 . . ?
C29C C7C H7C 108.8 . . ?
C5O C15C C20C 123.4(7) . . ?
C5O C15C H15C 118.3 . . ?
C20C C15C H15C 118.3 . . ?
C22B C23B C24B 118.4(8) . . ?
C22B C23B C21B 120.8(8) . . ?
C24B C23B C21B 120.8(8) . . ?
C3B C4B O2B 122.2(8) . . ?
C3B C4B C5B 122.2(6) . . ?
O2B C4B C5B 115.6(8) . . ?
C3B C4B Mg2 79.9(5) . . ?
O2B C4B Mg2 42.3(4) . . ?
C5B C4B Mg2 157.9(6) . . ?
C3B C4B Mg1 163.1(6) . . ?
O2B C4B Mg1 41.2(4) . . ?
C5B C4B Mg1 74.6(5) . . ?
Mg2 C4B Mg1 83.4(2) . . ?
C35B C21B C20B 112.9(7) . . ?
C35B C21B C23B 114.4(8) . . ?
C20B C21B C23B 109.8(7) . . ?
C35B C21B H21B 106.4 . . ?
C20B C21B H21B 106.4 . . ?
C23B C21B H21B 106.4 . . ?
C6B C1B C2B 122.8(6) . . ?
C6B C1B H1B 118.6 . . ?
C2B C1B H1B 118.6 . . ?
C26A C27A C22A 119.3(8) . . ?
C26A C27A C28A 121.7(7) . . ?
C22A C27A C28A 118.9(8) . . ?
C1Q O2I Mg2 140.2(12) . . ?
C1C C6C C5C 114.6(7) . . ?
C1C C6C C7C 127.7(7) . . ?
C5C C6C C7C 117.8(7) . . ?
C27C C22C C23C 124.6(8) . . ?
C27C C22C H22C 117.7 . . ?
C23C C22C H22C 117.7 . . ?
C4B C3B O1B 115.6(7) . . ?
C4B C3B C2B 120.2(7) . . ?
O1B C3B C2B 124.2(8) . . ?
C13B C14B C16B 110.9(6) . . ?
C13B C14B C32B 113.4(7) . . ?
C16B C14B C32B 112.0(7) . . ?
C13B C14B H14B 106.7 . . ?
C16B C14B H14B 106.7 . . ?
C32B C14B H14B 106.7 . . ?
C2B C28B C27B 110.4(7) . . ?
C2B C28B C38B 112.7(8) . . ?
C27B C28B C38B 114.0(8) . . ?
C2B C28B H28B 106.4 . . ?
C27B C28B H28B 106.4 . . ?
C38B C28B H28B 106.4 . . ?
C36A C35A C21A 114.7(10) . . ?
C36A C35A H35C 108.6 . . ?
C21A C35A H35C 108.6 . . ?
C36A C35A H35D 108.6 . . ?
C21A C35A H35D 108.6 . . ?
H35C C35A H35D 107.6 . . ?
C6A C7A C29A 113.7(8) . . ?
C6A C7A C9A 109.5(6) . . ?
C29A C7A C9A 113.6(8) . . ?
C6A C7A H7A 106.5 . . ?
C29A C7A H7A 106.5 . . ?
C9A C7A H7A 106.5 . . ?
C8C C13C C12C 118.4(7) . . ?
C8C C13C C14C 122.3(7) . . ?
C12C C13C C14C 119.3(7) . . ?
C18B C19B C20B 122.6(8) . . ?
C18B C19B O9B 115.2(7) . . ?
C20B C19B O9B 122.2(7) . . ?
C18B C19B Mg11 73.0(5) . 2_656 ?
C20B C19B Mg11 164.0(6) . 2_656 ?
O9B C19B Mg11 42.5(4) . 2_656 ?
C25C C24C C23C 121.0(9) . . ?
C25C C24C O10C 115.6(9) . . ?
C23C C24C O10C 123.5(8) . . ?
C23B C22B C27B 123.1(8) . . ?
C23B C22B H22B 118.4 . . ?
C27B C22B H22B 118.4 . . ?
O8O C1D N1D 127.4(10) . . ?
C33C C32C C14C 112.6(8) . . ?
C33C C32C H32C 109.1 . . ?
C14C C32C H32C 109.1 . . ?
C33C C32C H32D 109.1 . . ?
C14C C32C H32D 109.1 . . ?
H32C C32C H32D 107.8 . . ?
C15C C5O C17C 116.1(7) . . ?
C15C C5O C14C 122.1(7) . . ?
C17C C5O C14C 121.7(7) . . ?
C1W O4I Mg4 134.3(10) . . ?
O10B C24B C23B 124.1(8) . . ?
O10B C24B C25B 116.8(7) . . ?
C23B C24B C25B 119.0(8) . . ?
O10B C24B Mg9 42.2(4) . 2_656 ?
C23B C24B Mg9 166.1(6) . 2_656 ?
C25B C24B Mg9 74.7(5) . 2_656 ?
O11A C25A C26A 119.3(8) . . ?
O11A C25A C24A 119.4(8) . . ?
C26A C25A C24A 121.2(8) . . ?
O11A C25A Mg4 43.0(4) . . ?
C26A C25A Mg4 76.7(5) . . ?
C24A C25A Mg4 160.1(6) . . ?
O11A C25A Mg6 41.5(4) . 2_656 ?
C26A C25A Mg6 160.2(7) . 2_656 ?
C24A C25A Mg6 77.9(5) . 2_656 ?
Mg4 C25A Mg6 83.6(3) . 2_656 ?
C4C O2C Mg2 110.8(5) . . ?
C4C O2C Mg3 109.0(5) . . ?
Mg2 O2C Mg3 139.9(4) . . ?
C32C C33C C34C 112.4(11) . . ?
C32C C33C H33A 109.1 . . ?
C34C C33C H33A 109.1 . . ?
C32C C33C H33B 109.1 . . ?
C34C C33C H33B 109.1 . . ?
H33A C33C H33B 107.9 . . ?
C4C C3C C2C 120.1(8) . . ?
C4C C3C O1C 119.2(7) . . ?
C2C C3C O1C 120.0(8) . . ?
C4C C3C Mg3 75.8(5) . . ?
C2C C3C Mg3 163.9(7) . . ?
O1C C3C Mg3 44.0(4) . . ?
O7A C17A C16A 122.3(7) . . ?
O7A C17A C18A 115.1(8) . . ?
C16A C17A C18A 122.6(7) . . ?
O7A C17A Mg5 43.8(4) . 2_656 ?
C16A C17A Mg5 165.7(6) . 2_656 ?
C18A C17A Mg5 71.3(5) . 2_656 ?
C31C C30C C29C 114(2) . . ?
C31C C30C H30A 108.7 . . ?
C29C C30C H30A 108.7 . . ?
C31C C30C H30B 108.7 . . ?
C29C C30C H30B 108.7 . . ?
H30A C30C H30B 107.6 . . ?
O12C C26C C27C 121.3(8) . . ?
O12C C26C C25C 118.5(7) . . ?
C27C C26C C25C 120.2(8) . . ?
O12C C26C Mg10 42.6(4) . . ?
C27C C26C Mg10 163.8(7) . . ?
C25C C26C Mg10 75.9(5) . . ?
C34B C33B C32B 113.8(14) . . ?
C34B C33B H33C 108.8 . . ?
C32B C33B H33C 108.8 . . ?
C34B C33B H33D 108.8 . . ?
C32B C33B H33D 108.8 . . ?
H33C C33B H33D 107.7 . . ?
C39B C38B C28B 114(2) . . ?
C39B C38B H38C 108.7 . . ?
C28B C38B H38C 108.7 . . ?
C39B C38B H38D 108.7 . . ?
C28B C38B H38D 108.7 . . ?
H38C C38B H38D 107.6 . . ?
C10A C9A C8A 118.0(8) . . ?
C10A C9A C7A 119.0(8) . . ?
C8A C9A C7A 123.0(8) . . ?
C17C C18C C19C 122.7(7) . . ?
C17C C18C O8C 120.5(7) . . ?
C19C C18C O8C 116.8(8) . . ?
C17C C18C Mg8 77.0(5) . . ?
C19C C18C Mg8 160.2(6) . . ?
O8C C18C Mg8 43.5(4) . . ?
C17C C18C Mg9 161.2(6) . . ?
C19C C18C Mg9 75.9(5) . . ?
O8C C18C Mg9 41.0(4) . . ?
Mg8 C18C Mg9 84.3(2) . . ?
O6C C12C C11C 115.4(7) . . ?
O6C C12C C13C 124.0(7) . . ?
C11C C12C C13C 120.5(7) . . ?
O6C C12C Mg8 42.5(3) . 2_656 ?
C11C C12C Mg8 73.3(5) . 2_656 ?
C13C C12C Mg8 164.7(5) . 2_656 ?
C5O C14C C13C 112.1(6) . . ?
C5O C14C C32C 112.1(7) . . ?
C13C C14C C32C 114.5(7) . . ?
C5O C14C H14C 105.8 . . ?
C13C C14C H14C 105.8 . . ?
C32C C14C H14C 105.8 . . ?
C26B C27B C22B 117.8(8) . . ?
C26B C27B C28B 120.6(8) . . ?
C22B C27B C28B 121.6(8) . . ?
C1C C2C C3C 114.9(8) . . ?
C1C C2C C28C 124.8(7) . . ?
C3C C2C C28C 120.3(8) . . ?
C24C C23C C22C 117.6(8) . . ?
C24C C23C C21C 119.3(8) . . ?
C22C C23C C21C 123.1(8) . . ?
C33A C32A C14A 110.1(9) . . ?
C33A C32A H32E 109.7 . . ?
C14A C32A H32E 109.7 . . ?
C33A C32A H32F 109.7 . . ?
C14A C32A H32F 109.7 . . ?
H32E C32A H32F 108.2 . . ?
C1Q O7I Mg7 145.6(10) . . ?
C1D N1D C2D 123.5(10) . . ?
C1D N1D C3D 117.1(11) . . ?
C2D N1D C3D 119.2(9) . . ?
O3C C5C C4C 118.1(7) . . ?
O3C C5C C6C 123.1(7) . . ?
C4C C5C C6C 118.2(8) . . ?
O3C C5C Mg2 42.7(3) . . ?
C4C C5C Mg2 75.5(5) . . ?
C6C C5C Mg2 165.4(6) . . ?
C18C C17C O7C 117.5(7) . . ?
C18C C17C C5O 121.2(7) . . ?
O7C C17C C5O 120.9(7) . . ?
C18C C17C Mg8 75.2(5) . . ?
O7C C17C Mg8 42.8(3) . . ?
C5O C17C Mg8 163.5(6) . . ?
C21B C35B C36B 113.1(9) . . ?
C21B C35B H35E 109.0 . . ?
C36B C35B H35E 109.0 . . ?
C21B C35B H35F 109.0 . . ?
C36B C35B H35F 109.0 . . ?
H35E C35B H35F 107.8 . . ?
C27B C26B O12B 122.3(8) . . ?
C27B C26B C25B 121.6(8) . . ?
O12B C26B C25B 116.1(8) . . ?
C27B C26B Mg7 166.5(7) . . ?
O12B C26B Mg7 44.7(4) . . ?
C25B C26B Mg7 71.5(5) . . ?
C1W O1I Mg1 139.7(9) . . ?
C26B C25B O11B 122.4(8) . . ?
C26B C25B C24B 120.1(8) . . ?
O11B C25B C24B 117.6(8) . . ?
C26B C25B Mg7 79.7(6) . . ?
O11B C25B Mg7 42.8(4) . . ?
C24B C25B Mg7 159.7(6) . . ?
C26B C25B Mg9 163.3(7) . 2_656 ?
O11B C25B Mg9 41.8(4) . 2_656 ?
C24B C25B Mg9 75.9(5) . 2_656 ?
Mg7 C25B Mg9 84.0(2) . 2_656 ?
C32A C33A C34A 110.7(13) . . ?
C32A C33A H33E 109.5 . . ?
C34A C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
C34A C33A H33F 109.5 . . ?
H33E C33A H33F 108.1 . . ?
O14B C34B C33B 106.6(16) . . ?
O14B C34B H34A 110.4 . . ?
C33B C34B H34A 110.4 . . ?
O14B C34B H34B 110.4 . . ?
C33B C34B H34B 110.4 . . ?
H34A C34B H34B 108.6 . . ?
C29A C30A C31A 101(2) . . ?
C29A C30A H30C 111.6 . . ?
C31A C30A H30C 111.6 . . ?
C29A C30A H30D 111.6 . . ?
C31A C30A H30D 111.6 . . ?
H30C C30A H30D 109.4 . . ?
C1B C6B C5B 119.2(7) . . ?
C1B C6B C7B 120.7(8) . . ?
C5B C6B C7B 120.0(7) . . ?
O5A C11A C10A 121.1(8) . . ?
O5A C11A C12A 117.4(8) . . ?
C10A C11A C12A 121.5(7) . . ?
O5A C11A Mg10 42.2(4) . . ?
C10A C11A Mg10 79.1(5) . . ?
C12A C11A Mg10 159.4(6) . . ?
O5A C11A Mg12 42.2(4) . . ?
C10A C11A Mg12 162.5(6) . . ?
C12A C11A Mg12 75.3(5) . . ?
Mg10 C11A Mg12 84.4(2) . . ?
O4I C1W O1I 119.4(14) . . ?
O4I C1W C2W 122.0(14) . . ?
O1I C1W C2W 118.3(11) . . ?
C15B C20B C19B 115.8(7) . . ?
C15B C20B C21B 123.2(8) . . ?
C19B C20B C21B 120.9(7) . . ?
C1P O3I Mg3 141(2) . . ?
C23C C21C C35C 113.9(8) . . ?
C23C C21C C20C 111.4(6) . . ?
C35C C21C C20C 113.0(7) . . ?
C23C C21C H21C 106.0 . . ?
C35C C21C H21C 106.0 . . ?
C20C C21C H21C 106.0 . . ?
C31B C30B C29B 112.2(12) . . ?
C31B C30B H30E 109.2 . . ?
C29B C30B H30E 109.2 . . ?
C31B C30B H30F 109.2 . . ?
C29B C30B H30F 109.2 . . ?
H30E C30B H30F 107.9 . . ?
C39A C38A C28A 113.2(9) . . ?
C39A C38A H38E 108.9 . . ?
C28A C38A H38E 108.9 . . ?
C39A C38A H38F 108.9 . . ?
C28A C38A H38F 108.9 . . ?
H38E C38A H38F 107.7 . . ?
C5W C4W C3W 110.1(14) . . ?
C5W C4W H4W1 109.6 . . ?
C3W C4W H4W1 109.6 . . ?
C5W C4W H4W2 109.6 . . ?
C3W C4W H4W2 109.6 . . ?
H4W1 C4W H4W2 108.2 . . ?
C2C C1C C6C 127.0(7) . . ?
C2C C1C H1C 116.5 . . ?
C6C C1C H1C 116.5 . . ?
N1W C2W C3W 100.7(14) . . ?
N1W C2W C1W 105.4(12) . . ?
C3W C2W C1W 130.3(19) . . ?
N1W C2W H2W 106.1 . . ?
C3W C2W H2W 106.1 . . ?
C1W C2W H2W 106.1 . . ?
C37C C36C C35C 118.4(12) . . ?
C37C C36C H36A 107.7 . . ?
C35C C36C H36A 107.7 . . ?
C37C C36C H36B 107.7 . . ?
C35C C36C H36B 107.7 . . ?
H36A C36C H36B 107.1 . . ?
C5P N1P C2P 98(3) . . ?
C5P N1P H1P1 112.2 . . ?
C2P N1P H1P1 112.2 . . ?
C5P N1P H1P2 112.2 . . ?
C2P N1P H1P2 112.2 . . ?
H1P1 N1P H1P2 109.8 . . ?
C3C C4C C5C 123.6(8) . . ?
C3C C4C O2C 119.4(7) . . ?
C5C C4C O2C 116.1(8) . . ?
C3C C4C Mg2 159.8(6) . . ?
C5C C4C Mg2 75.7(5) . . ?
O2C C4C Mg2 40.6(4) . . ?
C3C C4C Mg3 77.0(5) . . ?
C5C C4C Mg3 156.7(7) . . ?
O2C C4C Mg3 42.4(4) . . ?
Mg2 C4C Mg3 83.0(2) . . ?
C7A C29A C30A 107.7(10) . . ?
C7A C29A H29E 110.2 . . ?
C30A C29A H29E 110.2 . . ?
C7A C29A H29F 110.2 . . ?
C30A C29A H29F 110.2 . . ?
H29E C29A H29F 108.5 . . ?
C5Q C4Q C3Q 104(2) . . ?
C5Q C4Q H4Q1 111.0 . . ?
C3Q C4Q H4Q1 111.0 . . ?
C5Q C4Q H4Q2 111.0 . . ?
C3Q C4Q H4Q2 111.0 . . ?
H4Q1 C4Q H4Q2 109.0 . . ?
C3P C2P C1P 168(3) . . ?
C3P C2P N1P 98(2) . . ?
C1P C2P N1P 94(3) . . ?
C3P C2P H2P 91.1 . . ?
C1P C2P H2P 91.1 . . ?
N1P C2P H2P 91.1 . . ?
C35B C36B C37B 110.0(17) . . ?
C35B C36B H36C 109.7 . . ?
C37B C36B H36C 109.7 . . ?
C35B C36B H36D 109.7 . . ?
C37B C36B H36D 109.7 . . ?
H36C C36B H36D 108.2 . . ?
C5P C4P C3P 105(2) . . ?
C5P C4P H4P1 110.7 . . ?
C3P C4P H4P1 110.7 . . ?
C5P C4P H4P2 110.7 . . ?
C3P C4P H4P2 110.7 . . ?
H4P1 C4P H4P2 108.8 . . ?
C35A C36A C37A 109.9(19) . . ?
C35A C36A H36E 109.7 . . ?
C37A C36A H36E 109.7 . . ?
C35A C36A H36F 109.7 . . ?
C37A C36A H36F 109.7 . . ?
H36E C36A H36F 108.2 . . ?
C2Q N1Q C5Q 107.6(19) . . ?
C2Q N1Q H1Q1 110.2 . . ?
C5Q N1Q H1Q1 110.2 . . ?
C2Q N1Q H1Q2 110.2 . . ?
C5Q N1Q H1Q2 110.2 . . ?
H1Q1 N1Q H1Q2 108.5 . . ?
C38A C39A C40A 113.5(13) . . ?
C38A C39A H39A 108.9 . . ?
C40A C39A H39A 108.9 . . ?
C38A C39A H39B 108.9 . . ?
C40A C39A H39B 108.9 . . ?
H39A C39A H39B 107.7 . . ?
O14C C34C C33C 140(2) . . ?
O14C C34C H34C 102.1 . . ?
C33C C34C H34C 102.1 . . ?
O14C C34C H34D 102.1 . . ?
C33C C34C H34D 102.1 . . ?
H34C C34C H34D 104.8 . . ?
O14A C34A C33A 109(3) . . ?
O14A C34A H34E 109.8 . . ?
C33A C34A H34E 109.8 . . ?
O14A C34A H34F 109.8 . . ?
C33A C34A H34F 109.8 . . ?
H34E C34A H34F 108.2 . . ?
C4W C3W C2W 106.8(13) . . ?
C4W C3W H3W1 110.4 . . ?
C2W C3W H3W1 110.4 . . ?
C4W C3W H3W2 110.4 . . ?
C2W C3W H3W2 110.4 . . ?
H3W1 C3W H3W2 108.6 . . ?
C4W C5W N1W 105.7(13) . . ?
C4W C5W H5W1 110.6 . . ?
N1W C5W H5W1 110.6 . . ?
C4W C5W H5W2 110.6 . . ?
N1W C5W H5W2 110.6 . . ?
H5W1 C5W H5W2 108.7 . . ?
C1P O10I Mg10 146(3) . . ?
N1D C3D H3D1 109.5 . . ?
N1D C3D H3D2 109.5 . . ?
H3D1 C3D H3D2 109.5 . . ?
N1D C3D H3D3 109.5 . . ?
H3D1 C3D H3D3 109.5 . . ?
H3D2 C3D H3D3 109.5 . . ?
C2W N1W C5W 108.5(11) . . ?
C2W N1W H1W1 110.0 . . ?
C5W N1W H1W1 110.0 . . ?
C2W N1W H1W2 110.0 . . ?
C5W N1W H1W2 110.0 . . ?
H1W1 N1W H1W2 108.4 . . ?
C4Q C5Q N1Q 110.9(14) . . ?
C4Q C5Q H5Q1 109.5 . . ?
N1Q C5Q H5Q1 109.5 . . ?
C4Q C5Q H5Q2 109.5 . . ?
N1Q C5Q H5Q2 109.5 . . ?
H5Q1 C5Q H5Q2 108.1 . . ?
O16B C40B C39B 108(3) . . ?
O16B C40B H40A 110.2 . . ?
C39B C40B H40A 110.2 . . ?
O16B C40B H40B 110.2 . . ?
C39B C40B H40B 110.2 . . ?
H40A C40B H40B 108.5 . . ?
C38C C39C C40C 116(2) . . ?
C38C C39C H39C 108.2 . . ?
C40C C39C H39C 108.2 . . ?
C38C C39C H39D 108.2 . . ?
C40C C39C H39D 108.2 . . ?
H39C C39C H39D 107.3 . . ?
N1D C2D H2D1 109.5 . . ?
N1D C2D H2D2 109.5 . . ?
H2D1 C2D H2D2 109.5 . . ?
N1D C2D H2D3 109.5 . . ?
H2D1 C2D H2D3 109.5 . . ?
H2D2 C2D H2D3 109.5 . . ?
O2I C1Q O7I 120.2(14) . . ?
O2I C1Q C2Q 122(2) . . ?
O7I C1Q C2Q 118(2) . . ?
O11C Mg11 O8B 101.0(3) . 2_656 ?
O11C Mg11 O9B 173.3(5) . 2_656 ?
O8B Mg11 O9B 84.1(3) 2_656 2_656 ?
O11C Mg11 O10C 83.3(3) . . ?
O8B Mg11 O10C 175.7(4) 2_656 . ?
O9B Mg11 O10C 91.6(3) 2_656 . ?
O11C Mg11 O11I 93.1(6) . . ?
O8B Mg11 O11I 88.7(5) 2_656 . ?
O9B Mg11 O11I 91.3(5) 2_656 . ?
O10C Mg11 O11I 90.6(5) . . ?
O11C Mg11 O11O 83.8(8) . . ?
O8B Mg11 O11O 97.4(6) 2_656 . ?
O9B Mg11 O11O 91.2(7) 2_656 . ?
O10C Mg11 O11O 83.4(6) . . ?
O11I Mg11 O11O 173.6(7) . . ?
O11C Mg11 C18B 128.1(3) . 2_656 ?
O8B Mg11 C18B 27.6(3) 2_656 2_656 ?
O9B Mg11 C18B 56.6(3) 2_656 2_656 ?
O10C Mg11 C18B 148.2(3) . 2_656 ?
O11I Mg11 C18B 92.1(4) . 2_656 ?
O11O Mg11 C18B 94.2(7) . 2_656 ?
O11C Mg11 C25C 28.1(3) . . ?
O8B Mg11 C25C 129.1(3) 2_656 . ?
O9B Mg11 C25C 146.7(3) 2_656 . ?
O10C Mg11 C25C 55.2(3) . . ?
O11I Mg11 C25C 91.8(5) . . ?
O11O Mg11 C25C 82.9(8) . . ?
C18B Mg11 C25C 156.1(3) 2_656 . ?
O11C Mg11 C19B 155.8(3) . 2_656 ?
O8B Mg11 C19B 56.1(3) 2_656 2_656 ?
O9B Mg11 C19B 28.2(2) 2_656 2_656 ?
O10C Mg11 C19B 119.7(3) . 2_656 ?
O11I Mg11 C19B 93.9(4) . 2_656 ?
O11O Mg11 C19B 91.1(7) . 2_656 ?
C18B Mg11 C19B 28.6(2) 2_656 2_656 ?
C25C Mg11 C19B 172.4(4) . 2_656 ?
O13A C31A C30A 94(3) . . ?
O13A C31A H31A 113.0 . . ?
C30A C31A H31A 113.0 . . ?
O13A C31A H31B 113.0 . . ?
C30A C31A H31B 113.0 . . ?
H31A C31A H31B 110.4 . . ?
C30B C31B O13B 99.9(17) . . ?
C30B C31B H31C 111.8 . . ?
O13B C31B H31C 111.8 . . ?
C30B C31B H31D 111.8 . . ?
O13B C31B H31D 111.8 . . ?
H31C C31B H31D 109.5 . . ?
C30C C31C O13C 113(3) . . ?
C30C C31C H31E 109.0 . . ?
O13C C31C H31E 109.0 . . ?
C30C C31C H31F 109.0 . . ?
O13C C31C H31F 109.0 . . ?
H31E C31C H31F 107.8 . . ?
C2Q C3Q C4Q 108(3) . . ?
C2Q C3Q H3Q1 110.2 . . ?
C4Q C3Q H3Q1 110.2 . . ?
C2Q C3Q H3Q2 110.2 . . ?
C4Q C3Q H3Q2 110.2 . . ?
H3Q1 C3Q H3Q2 108.5 . . ?
C36C C37C O15C 122.3(18) . . ?
C36C C37C H37A 106.7 . . ?
O15C C37C H37A 106.7 . . ?
C36C C37C H37B 106.7 . . ?
O15C C37C H37B 106.7 . . ?
H37A C37C H37B 106.6 . . ?
C4P C5P N1P 102(3) . . ?
C4P C5P H5P1 111.3 . . ?
N1P C5P H5P1 111.3 . . ?
C4P C5P H5P2 111.3 . . ?
N1P C5P H5P2 111.3 . . ?
H5P1 C5P H5P2 109.2 . . ?
N1Q C2Q C3Q 100(3) . . ?
N1Q C2Q C1Q 106(3) . . ?
C3Q C2Q C1Q 128(4) . . ?
N1Q C2Q H2Q 107.5 . . ?
C3Q C2Q H2Q 107.5 . . ?
C1Q C2Q H2Q 107.5 . . ?
O15A C37A C36A 109(3) . . ?
O15A C37A H37C 109.9 . . ?
C36A C37A H37C 109.9 . . ?
O15A C37A H37D 109.9 . . ?
C36A C37A H37D 109.9 . . ?
H37C C37A H37D 108.3 . . ?
C38B C39B C40B 117(3) . . ?
C38B C39B H39E 108.1 . . ?
C40B C39B H39E 108.1 . . ?
C38B C39B H39F 108.1 . . ?
C40B C39B H39F 108.1 . . ?
H39E C39B H39F 107.3 . . ?
C39C C40C O16C 100(2) . . ?
C39C C40C H40C 111.7 . . ?
O16C C40C H40C 111.7 . . ?
C39C C40C H40D 111.7 . . ?
O16C C40C H40D 111.7 . . ?
H40C C40C H40D 109.5 . . ?
C39A C40A O16A 111(2) . . ?
C39A C40A H40E 109.5 . . ?
O16A C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
O16A C40A H40F 109.5 . . ?
H40E C40A H40F 108.1 . . ?
O15B C37B C36B 97(2) . . ?
O15B C37B H37E 112.4 . . ?
C36B C37B H37E 112.4 . . ?
O15B C37B H37F 112.4 . . ?
C36B C37B H37F 112.4 . . ?
H37E C37B H37F 110.0 . . ?
O5B Mg5 O8A 100.1(3) . 2_656 ?
O5B Mg5 O6B 83.6(3) . . ?
O8A Mg5 O6B 166.5(5) 2_656 . ?
O5B Mg5 O7A 167.0(5) . 2_656 ?
O8A Mg5 O7A 82.6(3) 2_656 2_656 ?
O6B Mg5 O7A 91.0(3) . 2_656 ?
O5B Mg5 O5I 95.8(6) . . ?
O8A Mg5 O5I 98.2(5) 2_656 . ?
O6B Mg5 O5I 94.3(4) . . ?
O7A Mg5 O5I 96.4(6) 2_656 . ?
O5B Mg5 C18A 126.6(3) . 2_656 ?
O8A Mg5 C18A 26.7(3) 2_656 2_656 ?
O6B Mg5 C18A 145.9(3) . 2_656 ?
O7A Mg5 C18A 56.0(3) 2_656 2_656 ?
O5I Mg5 C18A 97.3(5) . 2_656 ?
O5B Mg5 C11B 27.3(2) . . ?
O8A Mg5 C11B 127.3(3) 2_656 . ?
O6B Mg5 C11B 56.6(3) . . ?
O7A Mg5 C11B 146.7(3) 2_656 . ?
O5I Mg5 C11B 93.5(6) . . ?
C18A Mg5 C11B 153.2(3) 2_656 . ?
O5B Mg5 C17A 154.4(3) . 2_656 ?
O8A Mg5 C17A 56.2(3) 2_656 2_656 ?
O6B Mg5 C17A 117.2(3) . 2_656 ?
O7A Mg5 C17A 26.5(2) 2_656 2_656 ?
O5I Mg5 C17A 97.2(5) . 2_656 ?
C18A Mg5 C17A 29.6(2) 2_656 2_656 ?
C11B Mg5 C17A 168.2(4) . 2_656 ?
O5B Mg5 C12B 55.9(3) . . ?
O8A Mg5 C12B 154.3(3) 2_656 . ?
O6B Mg5 C12B 27.9(3) . . ?
O7A Mg5 C12B 118.7(3) 2_656 . ?
O5I Mg5 C12B 93.8(5) . . ?
C18A Mg5 C12B 168.1(4) 2_656 . ?
C11B Mg5 C12B 28.7(3) . . ?
C17A Mg5 C12B 144.4(3) 2_656 . ?
O10I C1P O3I 109(3) . . ?
O10I C1P C2P 119(4) . . ?
O3I C1P C2P 131(4) . . ?
C2P C3P C4P 100(2) . . ?
C2P C3P H3P1 111.8 . . ?
C4P C3P H3P1 111.8 . . ?
C2P C3P H3P2 111.8 . . ?
C4P C3P H3P2 111.8 . . ?
H3P1 C3P H3P2 109.6 . . ?

loop_
_geom_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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg6 O9A C19A C20A -169.8(6) . . . . ?
Mg6 O9A C19A C18A 3.6(8) . . . . ?
O9A C19A C20A C15A 179.8(7) . . . . ?
C18A C19A C20A C15A 6.7(11) . . . . ?
Mg6 C19A C20A C15A 152.1(18) . . . . ?
O9A C19A C20A C21A -2.2(11) . . . . ?
C18A C19A C20A C21A -175.3(7) . . . . ?
Mg6 C19A C20A C21A -30(3) . . . . ?
C19A C20A C21A C23A -84.7(9) . . . . ?
C15A C20A C21A C23A 93.2(8) . . . . ?
C19A C20A C21A C35A 147.2(8) . . . . ?
C15A C20A C21A C35A -34.9(11) . . . . ?
C16A C14A C13A C8A 91.0(9) . . . . ?
C32A C14A C13A C8A -32.5(12) . . . . ?
C16A C14A C13A C12A -85.9(9) . . . . ?
C32A C14A C13A C12A 150.5(9) . . . . ?
Mg4 O4B C10B C11B 0.8(8) . . . . ?
Mg4 O4B C10B C9B -177.7(6) . . . . ?
O4B C10B C9B C8B 178.3(7) . . . . ?
C11B C10B C9B C8B -0.1(11) . . . . ?
Mg4 C10B C9B C8B 171.9(19) . . . . ?
O4B C10B C9B C7B 1.3(11) . . . . ?
C11B C10B C9B C7B -177.1(7) . . . . ?
Mg4 C10B C9B C7B -5(3) . . . . ?
Mg6 O10A C24A C23A 178.6(6) 2_656 . . . ?
Mg6 O10A C24A C25A -3.7(9) 2_656 . . . ?
C2A C1A C6A C5A -9.9(13) . . . . ?
C2A C1A C6A C7A -179.2(7) . . . . ?
Mg9 O9C C19C C18C -1.4(10) . . . . ?
Mg9 O9C C19C C20C -179.6(7) . . . . ?
Mg5 O5B C11B C12B 8.5(11) . . . . ?
Mg4 O5B C11B C12B 176.8(7) . . . . ?
Mg5 O5B C11B C10B -174.2(6) . . . . ?
Mg4 O5B C11B C10B -6.0(10) . . . . ?
Mg4 O5B C11B Mg5 168.3(8) . . . . ?
Mg5 O5B C11B Mg4 -168.3(8) . . . . ?
O4B C10B C11B O5B 3.6(11) . . . . ?
C9B C10B C11B O5B -177.9(7) . . . . ?
Mg4 C10B C11B O5B 4.1(7) . . . . ?
O4B C10B C11B C12B -179.1(7) . . . . ?
C9B C10B C11B C12B -0.6(12) . . . . ?
Mg4 C10B C11B C12B -178.6(8) . . . . ?
O4B C10B C11B Mg5 -9(2) . . . . ?
C9B C10B C11B Mg5 170.0(16) . . . . ?
Mg4 C10B C11B Mg5 -8.0(19) . . . . ?
O4B C10B C11B Mg4 -0.5(6) . . . . ?
C9B C10B C11B Mg4 178.0(7) . . . . ?
O10A C24A C23A C22A 175.8(7) . . . . ?
C25A C24A C23A C22A -1.9(12) . . . . ?
Mg6 C24A C23A C22A 180(100) 2_656 . . . ?
O10A C24A C23A C21A -3.0(12) . . . . ?
C25A C24A C23A C21A 179.4(7) . . . . ?
Mg6 C24A C23A C21A 1(3) 2_656 . . . ?
C20A C21A C23A C24A 90.2(9) . . . . ?
C35A C21A C23A C24A -140.9(8) . . . . ?
C20A C21A C23A C22A -88.5(8) . . . . ?
C35A C21A C23A C22A 40.4(10) . . . . ?
Mg5 O8A C18A C17A -6.2(10) 2_656 . . . ?
Mg6 O8A C18A C17A 176.4(6) . . . . ?
Mg5 O8A C18A C19A 170.4(6) 2_656 . . . ?
Mg6 O8A C18A C19A -7.0(10) . . . . ?
Mg6 O8A C18A Mg5 -177.4(8) . . . 2_656 ?
Mg5 O8A C18A Mg6 177.4(8) 2_656 . . . ?
O9A C19A C18A O8A 2.2(11) . . . . ?
C20A C19A C18A O8A 175.9(8) . . . . ?
Mg6 C19A C18A O8A 4.8(7) . . . . ?
O9A C19A C18A C17A 179.0(7) . . . . ?
C20A C19A C18A C17A -7.3(11) . . . . ?
Mg6 C19A C18A C17A -178.4(7) . . . . ?
O9A C19A C18A Mg5 24(2) . . . 2_656 ?
C20A C19A C18A Mg5 -162.2(17) . . . 2_656 ?
Mg6 C19A C18A Mg5 27(2) . . . 2_656 ?
O9A C19A C18A Mg6 -2.6(6) . . . . ?
C20A C19A C18A Mg6 171.1(7) . . . . ?
O5B C11B C12B O6B -4.1(12) . . . . ?
C10B C11B C12B O6B 178.7(7) . . . . ?
Mg5 C11B C12B O6B 1.8(6) . . . . ?
Mg4 C11B C12B O6B 3(3) . . . . ?
O5B C11B C12B C13B 178.4(8) . . . . ?
C10B C11B C12B C13B 1.2(12) . . . . ?
Mg5 C11B C12B C13B -175.7(7) . . . . ?
Mg4 C11B C12B C13B -174.1(18) . . . . ?
O5B C11B C12B Mg5 -5.9(7) . . . . ?
C10B C11B C12B Mg5 176.9(8) . . . . ?
Mg4 C11B C12B Mg5 2(2) . . . . ?
Mg5 O6B C12B C11B -2.5(9) . . . . ?
Mg5 O6B C12B C13B 175.0(6) . . . . ?
C6A C1A C2A C3A 10.4(13) . . . . ?
C6A C1A C2A C28A -178.9(7) . . . . ?
C19A C20A C15A C16A -2.6(12) . . . . ?
C21A C20A C15A C16A 179.5(7) . . . . ?
Mg7 O4C C10C C9C 179.4(6) . . . . ?
Mg7 O4C C10C C11C -5.5(8) . . . . ?
Mg12 O7B C17B C16B -178.0(8) 2_656 . . . ?
Mg12 O7B C17B C18B 2.7(11) 2_656 . . . ?
C15B C16B C17B O7B 179.0(8) . . . . ?
C14B C16B C17B O7B 3.4(14) . . . . ?
C15B C16B C17B C18B -1.7(13) . . . . ?
C14B C16B C17B C18B -177.3(8) . . . . ?
C15B C16B C17B Mg12 173(3) . . . 2_656 ?
C14B C16B C17B Mg12 -2(4) . . . 2_656 ?
C10B C9B C8B C13B 0.2(12) . . . . ?
C7B C9B C8B C13B 177.1(7) . . . . ?
C24A C23A C22A C27A 0.3(11) . . . . ?
C21A C23A C22A C27A 179.1(7) . . . . ?
Mg10 O4A C10A C11A -3.6(11) . . . . ?
Mg10 O4A C10A C9A 172.6(8) . . . . ?
C22C C27C C28C C2C 87.3(10) . . . . ?
C26C C27C C28C C2C -90.9(11) . . . . ?
C22C C27C C28C C38C -39.2(13) . . . . ?
C26C C27C C28C C38C 142.6(9) . . . . ?
C3A C2A C28A C27A 80.7(10) . . . . ?
C1A C2A C28A C27A -90.3(9) . . . . ?
C3A C2A C28A C38A -147.4(9) . . . . ?
C1A C2A C28A C38A 41.6(11) . . . . ?
C18C C19C C20C C15C 4.8(12) . . . . ?
O9C C19C C20C C15C -177.0(7) . . . . ?
Mg9 C19C C20C C15C -178(2) . . . . ?
C18C C19C C20C C21C 179.6(8) . . . . ?
O9C C19C C20C C21C -2.2(13) . . . . ?
Mg9 C19C C20C C21C -3(3) . . . . ?
C11B C12B C13B C8B -1.0(12) . . . . ?
O6B C12B C13B C8B -178.4(7) . . . . ?
Mg5 C12B C13B C8B -163(2) . . . . ?
C11B C12B C13B C14B 176.9(7) . . . . ?
O6B C12B C13B C14B -0.4(11) . . . . ?
Mg5 C12B C13B C14B 15(3) . . . . ?
C9B C8B C13B C12B 0.3(12) . . . . ?
C9B C8B C13B C14B -177.5(8) . . . . ?
Mg12 O6A C12A C13A 178.0(7) . . . . ?
Mg12 O6A C12A C11A -6.0(11) . . . . ?
C8A C13A C12A O6A 179.0(9) . . . . ?
C14A C13A C12A O6A -4.0(13) . . . . ?
C8A C13A C12A C11A 2.9(13) . . . . ?
C14A C13A C12A C11A 179.9(8) . . . . ?
C8A C13A C12A Mg12 -175(3) . . . . ?
C14A C13A C12A Mg12 2(3) . . . . ?
O4C C10C C9C C8C 176.2(7) . . . . ?
C11C C10C C9C C8C 1.3(11) . . . . ?
Mg7 C10C C9C C8C 178(2) . . . . ?
O4C C10C C9C C7C -2.0(11) . . . . ?
C11C C10C C9C C7C -176.8(7) . . . . ?
Mg7 C10C C9C C7C 0(3) . . . . ?
Mg7 O5C C11C C12C 178.9(6) . . . . ?
Mg8 O5C C11C C12C -7.2(10) 2_656 . . . ?
Mg7 O5C C11C C10C -1.1(10) . . . . ?
Mg8 O5C C11C C10C 172.9(6) 2_656 . . . ?
Mg8 O5C C11C Mg7 174.0(7) 2_656 . . . ?
Mg7 O5C C11C Mg8 -174.0(7) . . . 2_656 ?
O4C C10C C11C O5C 4.5(11) . . . . ?
C9C C10C C11C O5C 180.0(7) . . . . ?
Mg7 C10C C11C O5C 0.7(6) . . . . ?
O4C C10C C11C C12C -175.4(7) . . . . ?
C9C C10C C11C C12C 0.1(12) . . . . ?
Mg7 C10C C11C C12C -179.2(8) . . . . ?
O4C C10C C11C Mg7 3.8(6) . . . . ?
C9C C10C C11C Mg7 179.3(7) . . . . ?
O4C C10C C11C Mg8 20(2) . . . 2_656 ?
C9C C10C C11C Mg8 -164.7(14) . . . 2_656 ?
Mg7 C10C C11C Mg8 16.0(17) . . . 2_656 ?
C12A C13A C8A C9A -0.5(13) . . . . ?
C14A C13A C8A C9A -177.4(7) . . . . ?
C20A C15A C16A C17A -0.8(11) . . . . ?
C20A C15A C16A C14A -180.0(7) . . . . ?
C13A C14A C16A C17A 90.7(9) . . . . ?
C32A C14A C16A C17A -144.5(8) . . . . ?
C13A C14A C16A C15A -90.1(8) . . . . ?
C32A C14A C16A C15A 34.6(11) . . . . ?
C27C C28C C38C C39C -59.9(13) . . . . ?
C2C C28C C38C C39C 174.3(10) . . . . ?
Mg4 O12A C26A C25A -7.3(9) . . . . ?
Mg4 O12A C26A C27A 176.4(7) . . . . ?
Mg3 O3A C5A C6A -176.8(9) . . . . ?
Mg3 O3A C5A C4A -2.5(13) . . . . ?
C1A C6A C5A O3A -177.9(9) . . . . ?
C7A C6A C5A O3A -8.1(15) . . . . ?
C1A C6A C5A C4A 8.4(16) . . . . ?
C7A C6A C5A C4A 178.1(10) . . . . ?
C1A C6A C5A Mg3 172(3) . . . . ?
C7A C6A C5A Mg3 -18(4) . . . . ?
C8B C9B C7B C29B 39.2(11) . . . . ?
C10B C9B C7B C29B -144.0(8) . . . . ?
C8B C9B C7B C6B -89.1(10) . . . . ?
C10B C9B C7B C6B 87.7(9) . . . . ?
C30B C29B C7B C9B 176.1(8) . . . . ?
C30B C29B C7B C6B -56.7(12) . . . . ?
C1A C2A C3A O1A 177.9(9) . . . . ?
C28A C2A C3A O1A 7.2(14) . . . . ?
C1A C2A C3A C4A -9.2(15) . . . . ?
C28A C2A C3A C4A -179.9(10) . . . . ?
C1A C2A C3A Mg1 -171(3) . . . . ?
C28A C2A C3A Mg1 18(4) . . . . ?
Mg1 O1A C3A C2A 176.4(8) . . . . ?
Mg1 O1A C3A C4A 3.1(12) . . . . ?
C10C C9C C8C C13C -0.5(11) . . . . ?
C7C C9C C8C C13C 177.4(7) . . . . ?
Mg1 O3B C5B C6B -179.1(7) . . . . ?
Mg1 O3B C5B C4B 2.4(10) . . . . ?
C17B C16B C15B C20B 2.8(11) . . . . ?
C14B C16B C15B C20B 178.3(8) . . . . ?
Mg11 O11C C25C C24C -2.7(17) . . . . ?
Mg10 O11C C25C C24C -171.8(10) . . . . ?
Mg11 O11C C25C C26C 170.8(9) . . . . ?
Mg10 O11C C25C C26C 1.7(15) . . . . ?
Mg10 O11C C25C Mg11 -169.1(13) . . . . ?
Mg11 O11C C25C Mg10 169.1(13) . . . . ?
Mg12 O8B C18B C19B 176.9(7) 2_656 . . . ?
Mg11 O8B C18B C19B -3.1(11) 2_656 . . . ?
Mg12 O8B C18B C17B -5.0(11) 2_656 . . . ?
Mg11 O8B C18B C17B 175.1(7) 2_656 . . . ?
Mg12 O8B C18B Mg11 179.9(10) 2_656 . . 2_656 ?
Mg11 O8B C18B Mg12 -179.9(10) 2_656 . . 2_656 ?
O7B C17B C18B O8B 1.5(13) . . . . ?
C16B C17B C18B O8B -177.9(9) . . . . ?
Mg12 C17B C18B O8B 3.4(8) 2_656 . . . ?
O7B C17B C18B C19B 179.7(9) . . . . ?
C16B C17B C18B C19B 0.4(12) . . . . ?
Mg12 C17B C18B C19B -178.4(8) 2_656 . . . ?
O7B C17B C18B Mg11 13(3) . . . 2_656 ?
C16B C17B C18B Mg11 -166.6(16) . . . 2_656 ?
Mg12 C17B C18B Mg11 15(2) 2_656 . . 2_656 ?
O7B C17B C18B Mg12 -1.9(7) . . . 2_656 ?
C16B C17B C18B Mg12 178.8(9) . . . 2_656 ?
Mg3 O2A C4A C3A 178.6(11) . . . . ?
Mg1 O2A C4A C3A 17.0(18) . . . . ?
Mg3 O2A C4A C5A -16.8(18) . . . . ?
Mg1 O2A C4A C5A -178.4(10) . . . . ?
Mg1 O2A C4A Mg3 -161.6(15) . . . . ?
Mg3 O2A C4A Mg1 161.6(15) . . . . ?
C2A C3A C4A O2A 172.3(13) . . . . ?
O1A C3A C4A O2A -14.1(19) . . . . ?
Mg1 C3A C4A O2A -11.9(13) . . . . ?
C2A C3A C4A C5A 7.1(18) . . . . ?
O1A C3A C4A C5A -179.2(11) . . . . ?
Mg1 C3A C4A C5A -177.0(13) . . . . ?
C2A C3A C4A Mg3 176(3) . . . . ?
O1A C3A C4A Mg3 -11(4) . . . . ?
Mg1 C3A C4A Mg3 -9(4) . . . . ?
C2A C3A C4A Mg1 -175.8(9) . . . . ?
O1A C3A C4A Mg1 -2.2(9) . . . . ?
O3A C5A C4A O2A 13.2(19) . . . . ?
C6A C5A C4A O2A -172.2(13) . . . . ?
Mg3 C5A C4A O2A 11.4(12) . . . . ?
O3A C5A C4A C3A 178.6(10) . . . . ?
C6A C5A C4A C3A -6.8(19) . . . . ?
Mg3 C5A C4A C3A 176.8(13) . . . . ?
O3A C5A C4A Mg3 1.8(9) . . . . ?
C6A C5A C4A Mg3 176.4(10) . . . . ?
O3A C5A C4A Mg1 9(4) . . . . ?
C6A C5A C4A Mg1 -176(3) . . . . ?
Mg3 C5A C4A Mg1 7(3) . . . . ?
C8C C9C C7C C6C -85.6(9) . . . . ?
C10C C9C C7C C6C 92.4(9) . . . . ?
C8C C9C C7C C29C 36.9(11) . . . . ?
C10C C9C C7C C29C -145.1(7) . . . . ?
C30C C29C C7C C6C -172.2(9) . . . . ?
C30C C29C C7C C9C 66.8(10) . . . . ?
C19C C20C C15C C5O -3.1(12) . . . . ?
C21C C20C C15C C5O -177.8(7) . . . . ?
Mg2 O2B C4B C3B 2.5(11) . . . . ?
Mg1 O2B C4B C3B 175.7(8) . . . . ?
Mg2 O2B C4B C5B 179.6(6) . . . . ?
Mg1 O2B C4B C5B -7.2(10) . . . . ?
Mg1 O2B C4B Mg2 173.3(8) . . . . ?
Mg2 O2B C4B Mg1 -173.3(8) . . . . ?
O3B C5B C4B C3B -179.7(9) . . . . ?
C6B C5B C4B C3B 1.7(12) . . . . ?
Mg1 C5B C4B C3B -178.0(9) . . . . ?
O3B C5B C4B O2B 3.2(12) . . . . ?
C6B C5B C4B O2B -175.4(8) . . . . ?
Mg1 C5B C4B O2B 4.9(7) . . . . ?
O3B C5B C4B Mg2 4(2) . . . . ?
C6B C5B C4B Mg2 -174.6(13) . . . . ?
Mg1 C5B C4B Mg2 5.6(16) . . . . ?
O3B C5B C4B Mg1 -1.7(7) . . . . ?
C6B C5B C4B Mg1 179.7(8) . . . . ?
C22B C23B C21B C35B 38.9(11) . . . . ?
C24B C23B C21B C35B -144.3(9) . . . . ?
C22B C23B C21B C20B -89.3(9) . . . . ?
C24B C23B C21B C20B 87.5(9) . . . . ?
C3B C2B C1B C6B 2.6(11) . . . . ?
C28B C2B C1B C6B 179.3(9) . . . . ?
C25A C26A C27A C22A 6.0(13) . . . . ?
O12A C26A C27A C22A -177.7(7) . . . . ?
Mg4 C26A C27A C22A -168(2) . . . . ?
C25A C26A C27A C28A -177.8(8) . . . . ?
O12A C26A C27A C28A -1.5(12) . . . . ?
Mg4 C26A C27A C28A 8(3) . . . . ?
C23A C22A C27A C26A -2.4(12) . . . . ?
C23A C22A C27A C28A -178.6(7) . . . . ?
C38A C28A C27A C26A 141.5(9) . . . . ?
C2A C28A C27A C26A -87.8(10) . . . . ?
C38A C28A C27A C22A -42.3(11) . . . . ?
C2A C28A C27A C22A 88.4(8) . . . . ?
C9C C7C C6C C1C 91.9(10) . . . . ?
C29C C7C C6C C1C -29.5(12) . . . . ?
C9C C7C C6C C5C -88.9(10) . . . . ?
C29C C7C C6C C5C 149.7(9) . . . . ?
C26C C27C C22C C23C -0.5(13) . . . . ?
C28C C27C C22C C23C -178.8(8) . . . . ?
O2B C4B C3B O1B -5.0(14) . . . . ?
C5B C4B C3B O1B 178.1(9) . . . . ?
Mg2 C4B C3B O1B -3.3(8) . . . . ?
Mg1 C4B C3B O1B 5(3) . . . . ?
O2B C4B C3B C2B 175.8(9) . . . . ?
C5B C4B C3B C2B -1.1(14) . . . . ?
Mg2 C4B C3B C2B 177.5(9) . . . . ?
Mg1 C4B C3B C2B -174.5(19) . . . . ?
Mg2 O1B C3B C4B 4.7(11) . . . . ?
Mg2 O1B C3B C2B -176.2(8) . . . . ?
C1B C2B C3B C4B -1.0(14) . . . . ?
C28B C2B C3B C4B -177.9(8) . . . . ?
C1B C2B C3B O1B 179.9(8) . . . . ?
C28B C2B C3B O1B 3.0(15) . . . . ?
C12B C13B C14B C16B -88.7(9) . . . . ?
C8B C13B C14B C16B 89.2(9) . . . . ?
C12B C13B C14B C32B 144.3(7) . . . . ?
C8B C13B C14B C32B -37.8(11) . . . . ?
C17B C16B C14B C13B 86.3(10) . . . . ?
C15B C16B C14B C13B -89.2(8) . . . . ?
C17B C16B C14B C32B -146.0(9) . . . . ?
C15B C16B C14B C32B 38.6(11) . . . . ?
C33B C32B C14B C13B -172.1(9) . . . . ?
C33B C32B C14B C16B 61.5(11) . . . . ?
C1B C2B C28B C27B -91.9(10) . . . . ?
C3B C2B C28B C27B 84.8(11) . . . . ?
C1B C2B C28B C38B 36.8(12) . . . . ?
C3B C2B C28B C38B -146.6(9) . . . . ?
C20A C21A C35A C36A -175.6(10) . . . . ?
C23A C21A C35A C36A 58.6(12) . . . . ?
C5A C6A C7A C29A 150.0(9) . . . . ?
C1A C6A C7A C29A -40.6(12) . . . . ?
C5A C6A C7A C9A -81.8(10) . . . . ?
C1A C6A C7A C9A 87.6(9) . . . . ?
C9C C8C C13C C12C -1.6(11) . . . . ?
C9C C8C C13C C14C -179.2(7) . . . . ?
O8B C18B C19B C20B 178.1(9) . . . . ?
C17B C18B C19B C20B 0.0(12) . . . . ?
Mg11 C18B C19B C20B 175.9(9) 2_656 . . . ?
Mg12 C18B C19B C20B -174.4(18) 2_656 . . . ?
O8B C18B C19B O9B -3.2(13) . . . . ?
C17B C18B C19B O9B 178.7(9) . . . . ?
Mg11 C18B C19B O9B -5.4(7) 2_656 . . . ?
Mg12 C18B C19B O9B 4(3) 2_656 . . . ?
O8B C18B C19B Mg11 2.2(8) . . . 2_656 ?
C17B C18B C19B Mg11 -176.0(8) . . . 2_656 ?
Mg12 C18B C19B Mg11 10(2) 2_656 . . 2_656 ?
Mg11 O9B C19B C18B 7.6(10) 2_656 . . . ?
Mg11 O9B C19B C20B -173.7(7) 2_656 . . . ?
O11C C25C C24C C23C 179.9(11) . . . . ?
C26C C25C C24C C23C 6.7(18) . . . . ?
Mg11 C25C C24C C23C 178.0(9) . . . . ?
Mg10 C25C C24C C23C 162(3) . . . . ?
O11C C25C C24C O10C 1.2(18) . . . . ?
C26C C25C C24C O10C -172.0(10) . . . . ?
Mg11 C25C C24C O10C -0.7(8) . . . . ?
Mg10 C25C C24C O10C -16(4) . . . . ?
Mg11 O10C C24C C25C 0.9(12) . . . . ?
Mg11 O10C C24C C23C -177.8(7) . . . . ?
C24B C23B C22B C27B -0.7(11) . . . . ?
C21B C23B C22B C27B 176.2(7) . . . . ?
Mg8 O8O C1D N1D 164.0(10) . . . . ?
C20C C15C C5O C17C -0.1(11) . . . . ?
C20C C15C C5O C14C 176.1(7) . . . . ?
Mg9 O10B C24B C23B -177.3(6) 2_656 . . . ?
Mg9 O10B C24B C25B 0.1(9) 2_656 . . . ?
C22B C23B C24B O10B 175.7(7) . . . . ?
C21B C23B C24B O10B -1.2(12) . . . . ?
C22B C23B C24B C25B -1.7(11) . . . . ?
C21B C23B C24B C25B -178.6(7) . . . . ?
C22B C23B C24B Mg9 168(2) . . . 2_656 ?
C21B C23B C24B Mg9 -9(3) . . . 2_656 ?
Mg6 O11A C25A C26A 173.9(7) 2_656 . . . ?
Mg4 O11A C25A C26A 8.7(10) . . . . ?
Mg6 O11A C25A C24A -2.9(10) 2_656 . . . ?
Mg4 O11A C25A C24A -168.1(7) . . . . ?
Mg6 O11A C25A Mg4 165.3(8) 2_656 . . . ?
Mg4 O11A C25A Mg6 -165.3(8) . . . 2_656 ?
O12A C26A C25A O11A -0.8(13) . . . . ?
C27A C26A C25A O11A 175.5(8) . . . . ?
Mg4 C26A C25A O11A -6.1(7) . . . . ?
O12A C26A C25A C24A 176.0(7) . . . . ?
C27A C26A C25A C24A -7.7(13) . . . . ?
Mg4 C26A C25A C24A 170.7(9) . . . . ?
O12A C26A C25A Mg4 5.3(7) . . . . ?
C27A C26A C25A Mg4 -178.4(8) . . . . ?
O12A C26A C25A Mg6 11(2) . . . 2_656 ?
C27A C26A C25A Mg6 -172.5(15) . . . 2_656 ?
Mg4 C26A C25A Mg6 5.9(18) . . . 2_656 ?
C23A C24A C25A O11A -177.6(8) . . . . ?
O10A C24A C25A O11A 4.6(12) . . . . ?
Mg6 C24A C25A O11A 2.0(7) 2_656 . . . ?
C23A C24A C25A C26A 5.6(13) . . . . ?
O10A C24A C25A C26A -172.2(8) . . . . ?
Mg6 C24A C25A C26A -174.8(9) 2_656 . . . ?
C23A C24A C25A Mg4 158.1(15) . . . . ?
O10A C24A C25A Mg4 -20(2) . . . . ?
Mg6 C24A C25A Mg4 -22.4(17) 2_656 . . . ?
C23A C24A C25A Mg6 -179.6(7) . . . 2_656 ?
O10A C24A C25A Mg6 2.6(6) . . . 2_656 ?
C14C C32C C33C C34C 176.4(12) . . . . ?
Mg3 O1C C3C C4C -10.5(12) . . . . ?
Mg3 O1C C3C C2C 178.8(8) . . . . ?
Mg5 O7A C17A C16A -175.7(6) 2_656 . . . ?
Mg5 O7A C17A C18A 2.3(8) 2_656 . . . ?
C15A C16A C17A O7A 177.9(7) . . . . ?
C14A C16A C17A O7A -3.0(11) . . . . ?
C15A C16A C17A C18A 0.0(11) . . . . ?
C14A C16A C17A C18A 179.2(7) . . . . ?
C15A C16A C17A Mg5 165.7(19) . . . 2_656 ?
C14A C16A C17A Mg5 -15(3) . . . 2_656 ?
O8A C18A C17A O7A 2.6(12) . . . . ?
C19A C18A C17A O7A -174.1(7) . . . . ?
Mg5 C18A C17A O7A -1.7(6) 2_656 . . . ?
Mg6 C18A C17A O7A 12(3) . . . . ?
O8A C18A C17A C16A -179.4(8) . . . . ?
C19A C18A C17A C16A 3.9(11) . . . . ?
Mg5 C18A C17A C16A 176.3(7) 2_656 . . . ?
Mg6 C18A C17A C16A -170.2(18) . . . . ?
O8A C18A C17A Mg5 4.3(7) . . . 2_656 ?
C19A C18A C17A Mg5 -172.4(8) . . . 2_656 ?
Mg6 C18A C17A Mg5 14(2) . . . 2_656 ?
C7C C29C C30C C31C 165(2) . . . . ?
Mg10 O12C C26C C27C 177.8(7) . . . . ?
Mg10 O12C C26C C25C 0.5(12) . . . . ?
C22C C27C C26C O12C -175.2(8) . . . . ?
C28C C27C C26C O12C 3.1(14) . . . . ?
C22C C27C C26C C25C 2.1(14) . . . . ?
C28C C27C C26C C25C -179.6(10) . . . . ?
C22C C27C C26C Mg10 -170(2) . . . . ?
C28C C27C C26C Mg10 8(3) . . . . ?
C24C C25C C26C O12C 172.1(10) . . . . ?
O11C C25C C26C O12C -1.5(17) . . . . ?
Mg11 C25C C26C O12C 14(3) . . . . ?
Mg10 C25C C26C O12C -0.4(8) . . . . ?
C24C C25C C26C C27C -5.3(18) . . . . ?
O11C C25C C26C C27C -178.9(10) . . . . ?
Mg11 C25C C26C C27C -163.1(18) . . . . ?
Mg10 C25C C26C C27C -177.7(9) . . . . ?
C24C C25C C26C Mg10 172.4(13) . . . . ?
O11C C25C C26C Mg10 -1.2(10) . . . . ?
Mg11 C25C C26C Mg10 15(2) . . . . ?
C14B C32B C33B C34B -175.6(10) . . . . ?
C2B C28B C38B C39B 60(3) . . . . ?
C27B C28B C38B C39B -174(2) . . . . ?
O4A C10A C9A C8A -178.4(9) . . . . ?
C11A C10A C9A C8A -2.2(13) . . . . ?
Mg10 C10A C9A C8A -155(3) . . . . ?
O4A C10A C9A C7A 4.8(14) . . . . ?
C11A C10A C9A C7A -179.1(8) . . . . ?
Mg10 C10A C9A C7A 28(4) . . . . ?
C13A C8A C9A C10A 0.1(13) . . . . ?
C13A C8A C9A C7A 176.8(8) . . . . ?
C6A C7A C9A C10A 85.0(9) . . . . ?
C29A C7A C9A C10A -146.6(9) . . . . ?
C6A C7A C9A C8A -91.6(9) . . . . ?
C29A C7A C9A C8A 36.7(11) . . . . ?
O9C C19C C18C C17C 178.2(8) . . . . ?
C20C C19C C18C C17C -3.5(13) . . . . ?
Mg9 C19C C18C C17C 177.2(8) . . . . ?
O9C C19C C18C O8C -2.6(12) . . . . ?
C20C C19C C18C O8C 175.7(8) . . . . ?
Mg9 C19C C18C O8C -3.5(7) . . . . ?
O9C C19C C18C Mg8 0(2) . . . . ?
C20C C19C C18C Mg8 178.5(14) . . . . ?
Mg9 C19C C18C Mg8 -0.8(18) . . . . ?
O9C C19C C18C Mg9 0.9(7) . . . . ?
C20C C19C C18C Mg9 179.2(8) . . . . ?
Mg9 O8C C18C C17C -175.5(7) . . . . ?
Mg8 O8C C18C C17C -2.1(10) . . . . ?
Mg9 O8C C18C C19C 5.2(10) . . . . ?
Mg8 O8C C18C C19C 178.6(6) . . . . ?
Mg9 O8C C18C Mg8 -173.4(8) . . . . ?
Mg8 O8C C18C Mg9 173.4(8) . . . . ?
Mg8 O6C C12C C11C 7.7(8) 2_656 . . . ?
Mg8 O6C C12C C13C -170.4(6) 2_656 . . . ?
O5C C11C C12C O6C -0.4(11) . . . . ?
C10C C11C C12C O6C 179.6(7) . . . . ?
Mg7 C11C C12C O6C 2(2) . . . . ?
Mg8 C11C C12C O6C -5.4(6) 2_656 . . . ?
O5C C11C C12C C13C 177.8(7) . . . . ?
C10C C11C C12C C13C -2.3(12) . . . . ?
Mg7 C11C C12C C13C -180(100) . . . . ?
Mg8 C11C C12C C13C 172.8(7) 2_656 . . . ?
O5C C11C C12C Mg8 5.0(7) . . . 2_656 ?
C10C C11C C12C Mg8 -175.0(8) . . . 2_656 ?
Mg7 C11C C12C Mg8 7.4(19) . . . 2_656 ?
C8C C13C C12C O6C -179.0(7) . . . . ?
C14C C13C C12C O6C -1.3(11) . . . . ?
C8C C13C C12C C11C 3.0(11) . . . . ?
C14C C13C C12C C11C -179.3(7) . . . . ?
C8C C13C C12C Mg8 155.9(18) . . . 2_656 ?
C14C C13C C12C Mg8 -26(2) . . . 2_656 ?
C15C C5O C14C C13C -87.9(9) . . . . ?
C17C C5O C14C C13C 88.1(9) . . . . ?
C15C C5O C14C C32C 42.5(10) . . . . ?
C17C C5O C14C C32C -141.5(7) . . . . ?
C8C C13C C14C C5O 91.4(8) . . . . ?
C12C C13C C14C C5O -86.2(9) . . . . ?
C8C C13C C14C C32C -37.7(11) . . . . ?
C12C C13C C14C C32C 144.7(8) . . . . ?
C33C C32C C14C C5O 168.8(9) . . . . ?
C33C C32C C14C C13C -62.1(11) . . . . ?
C23B C22B C27B C26B 2.0(11) . . . . ?
C23B C22B C27B C28B -176.9(7) . . . . ?
C2B C28B C27B C26B -91.1(9) . . . . ?
C38B C28B C27B C26B 140.9(8) . . . . ?
C2B C28B C27B C22B 87.7(9) . . . . ?
C38B C28B C27B C22B -40.2(10) . . . . ?
C4C C3C C2C C1C 11.2(15) . . . . ?
O1C C3C C2C C1C -178.3(8) . . . . ?
Mg3 C3C C2C C1C -175(2) . . . . ?
C4C C3C C2C C28C -171.0(9) . . . . ?
O1C C3C C2C C28C -0.5(14) . . . . ?
Mg3 C3C C2C C28C 2(3) . . . . ?
C27C C28C C2C C1C -95.6(10) . . . . ?
C38C C28C C2C C1C 31.9(12) . . . . ?
C27C C28C C2C C3C 86.8(10) . . . . ?
C38C C28C C2C C3C -145.7(9) . . . . ?
C25C C24C C23C C22C -4.9(14) . . . . ?
O10C C24C C23C C22C 173.7(8) . . . . ?
C25C C24C C23C C21C 177.0(10) . . . . ?
O10C C24C C23C C21C -4.4(13) . . . . ?
C27C C22C C23C C24C 1.8(13) . . . . ?
C27C C22C C23C C21C 179.8(8) . . . . ?
C16A C14A C32A C33A 171.4(10) . . . . ?
C13A C14A C32A C33A -67.1(12) . . . . ?
O8O C1D N1D C2D 177.3(13) . . . . ?
O8O C1D N1D C3D 3(2) . . . . ?
Mg2 O3C C5C C4C 4.0(12) . . . . ?
Mg2 O3C C5C C6C 175.2(8) . . . . ?
C1C C6C C5C O3C -179.3(9) . . . . ?
C7C C6C C5C O3C 1.3(14) . . . . ?
C1C C6C C5C C4C -8.1(14) . . . . ?
C7C C6C C5C C4C 172.6(9) . . . . ?
C1C C6C C5C Mg2 -166(3) . . . . ?
C7C C6C C5C Mg2 14(3) . . . . ?
C19C C18C C17C O7C -172.7(8) . . . . ?
O8C C18C C17C O7C 8.1(12) . . . . ?
Mg8 C18C C17C O7C 6.7(6) . . . . ?
Mg9 C18C C17C O7C -1(2) . . . . ?
C19C C18C C17C C5O 0.1(13) . . . . ?
O8C C18C C17C C5O -179.1(7) . . . . ?
Mg8 C18C C17C C5O 179.5(7) . . . . ?
Mg9 C18C C17C C5O 171.8(15) . . . . ?
C19C C18C C17C Mg8 -179.3(9) . . . . ?
O8C C18C C17C Mg8 1.5(7) . . . . ?
Mg9 C18C C17C Mg8 -7.6(18) . . . . ?
Mg8 O7C C17C C18C -9.5(9) . . . . ?
Mg8 O7C C17C C5O 177.7(5) . . . . ?
C15C C5O C17C C18C 1.7(11) . . . . ?
C14C C5O C17C C18C -174.5(7) . . . . ?
C15C C5O C17C O7C 174.2(6) . . . . ?
C14C C5O C17C O7C -2.0(11) . . . . ?
C15C C5O C17C Mg8 180(100) . . . . ?
C14C C5O C17C Mg8 4(2) . . . . ?
C20B C21B C35B C36B -62.6(13) . . . . ?
C23B C21B C35B C36B 170.7(10) . . . . ?
C22B C27B C26B O12B -178.9(7) . . . . ?
C28B C27B C26B O12B 0.0(12) . . . . ?
C22B C27B C26B C25B -1.0(12) . . . . ?
C28B C27B C26B C25B 177.9(7) . . . . ?
C22B C27B C26B Mg7 -166(2) . . . . ?
C28B C27B C26B Mg7 13(3) . . . . ?
Mg7 O12B C26B C27B 175.8(7) . . . . ?
Mg7 O12B C26B C25B -2.2(9) . . . . ?
C27B C26B C25B O11B 179.9(8) . . . . ?
O12B C26B C25B O11B -2.1(12) . . . . ?
Mg7 C26B C25B O11B -3.7(8) . . . . ?
C27B C26B C25B C24B -1.3(12) . . . . ?
O12B C26B C25B C24B 176.7(7) . . . . ?
Mg7 C26B C25B C24B 175.1(8) . . . . ?
C27B C26B C25B Mg7 -176.4(8) . . . . ?
O12B C26B C25B Mg7 1.7(7) . . . . ?
C27B C26B C25B Mg9 -163.6(16) . . . 2_656 ?
O12B C26B C25B Mg9 14(2) . . . 2_656 ?
Mg7 C26B C25B Mg9 13(2) . . . 2_656 ?
Mg7 O11B C25B C26B 5.4(11) . . . . ?
Mg9 O11B C25B C26B 173.0(7) 2_656 . . . ?
Mg7 O11B C25B C24B -173.4(6) . . . . ?
Mg9 O11B C25B C24B -5.9(10) 2_656 . . . ?
Mg9 O11B C25B Mg7 167.6(10) 2_656 . . . ?
Mg7 O11B C25B Mg9 -167.6(10) . . . 2_656 ?
O10B C24B C25B C26B -175.0(7) . . . . ?
C23B C24B C25B C26B 2.6(11) . . . . ?
Mg9 C24B C25B C26B -174.9(8) 2_656 . . . ?
O10B C24B C25B O11B 3.9(11) . . . . ?
C23B C24B C25B O11B -178.5(8) . . . . ?
Mg9 C24B C25B O11B 4.0(7) 2_656 . . . ?
O10B C24B C25B Mg7 -9(2) . . . . ?
C23B C24B C25B Mg7 168.6(13) . . . . ?
Mg9 C24B C25B Mg7 -8.9(16) 2_656 . . . ?
O10B C24B C25B Mg9 -0.1(6) . . . 2_656 ?
C23B C24B C25B Mg9 177.5(7) . . . 2_656 ?
C14A C32A C33A C34A -170.4(17) . . . . ?
C32B C33B C34B O14B -64.2(18) . . . . ?
C2B C1B C6B C5B -2.0(11) . . . . ?
C2B C1B C6B C7B -177.5(8) . . . . ?
O3B C5B C6B C1B -178.7(7) . . . . ?
C4B C5B C6B C1B -0.1(12) . . . . ?
Mg1 C5B C6B C1B 179(2) . . . . ?
O3B C5B C6B C7B -3.2(12) . . . . ?
C4B C5B C6B C7B 175.3(7) . . . . ?
Mg1 C5B C6B C7B -6(3) . . . . ?
C9B C7B C6B C1B 90.1(8) . . . . ?
C29B C7B C6B C1B -38.3(12) . . . . ?
C9B C7B C6B C5B -85.3(10) . . . . ?
C29B C7B C6B C5B 146.3(9) . . . . ?
Mg10 O5A C11A C10A 6.2(14) . . . . ?
Mg12 O5A C11A C10A -173.1(8) . . . . ?
Mg10 O5A C11A C12A -176.6(8) . . . . ?
Mg12 O5A C11A C12A 4.1(13) . . . . ?
Mg12 O5A C11A Mg10 -179.3(12) . . . . ?
Mg10 O5A C11A Mg12 179.3(12) . . . . ?
O4A C10A C11A O5A -1.6(15) . . . . ?
C9A C10A C11A O5A -178.1(10) . . . . ?
Mg10 C10A C11A O5A -4.2(9) . . . . ?
O4A C10A C11A C12A -178.7(9) . . . . ?
C9A C10A C11A C12A 4.8(15) . . . . ?
Mg10 C10A C11A C12A 178.7(10) . . . . ?
O4A C10A C11A Mg10 2.6(8) . . . . ?
C9A C10A C11A Mg10 -173.9(9) . . . . ?
O4A C10A C11A Mg12 -17(3) . . . . ?
C9A C10A C11A Mg12 166(2) . . . . ?
Mg10 C10A C11A Mg12 -20(2) . . . . ?
O6A C12A C11A O5A 1.4(15) . . . . ?
C13A C12A C11A O5A 177.6(9) . . . . ?
Mg12 C12A C11A O5A -2.9(9) . . . . ?
O6A C12A C11A C10A 178.6(9) . . . . ?
C13A C12A C11A C10A -5.1(15) . . . . ?
Mg12 C12A C11A C10A 174.4(10) . . . . ?
O6A C12A C11A Mg10 -5(3) . . . . ?
C13A C12A C11A Mg10 171.1(16) . . . . ?
Mg12 C12A C11A Mg10 -9(2) . . . . ?
O6A C12A C11A Mg12 4.3(8) . . . . ?
C13A C12A C11A Mg12 -179.5(9) . . . . ?
Mg4 O4I C1W O1I -70(2) . . . . ?
Mg4 O4I C1W C2W 116.4(19) . . . . ?
Mg1 O1I C1W O4I 82(2) . . . . ?
Mg1 O1I C1W C2W -104(2) . . . . ?
C16B C15B C20B C19B -2.4(11) . . . . ?
C16B C15B C20B C21B 179.2(8) . . . . ?
C18B C19B C20B C15B 1.0(13) . . . . ?
O9B C19B C20B C15B -177.6(7) . . . . ?
Mg11 C19B C20B C15B 167(2) 2_656 . . . ?
C18B C19B C20B C21B 179.4(8) . . . . ?
O9B C19B C20B C21B 0.8(14) . . . . ?
Mg11 C19B C20B C21B -15(3) 2_656 . . . ?
C35B C21B C20B C15B -35.6(13) . . . . ?
C23B C21B C20B C15B 93.4(9) . . . . ?
C35B C21B C20B C19B 146.1(9) . . . . ?
C23B C21B C20B C19B -84.9(11) . . . . ?
C24C C23C C21C C35C -142.3(8) . . . . ?
C22C C23C C21C C35C 39.7(11) . . . . ?
C24C C23C C21C C20C 88.6(9) . . . . ?
C22C C23C C21C C20C -89.5(9) . . . . ?
C36C C35C C21C C23C 61.9(12) . . . . ?
C36C C35C C21C C20C -169.7(10) . . . . ?
C15C C20C C21C C23C 89.0(9) . . . . ?
C19C C20C C21C C23C -85.6(10) . . . . ?
C15C C20C C21C C35C -40.7(11) . . . . ?
C19C C20C C21C C35C 144.8(9) . . . . ?
C7B C29B C30B C31B 175.8(13) . . . . ?
C27A C28A C38A C39A -53.6(13) . . . . ?
C2A C28A C38A C39A 176.7(9) . . . . ?
C3C C2C C1C C6C -8.4(14) . . . . ?
C28C C2C C1C C6C 173.9(8) . . . . ?
C5C C6C C1C C2C 7.1(13) . . . . ?
C7C C6C C1C C2C -173.7(9) . . . . ?
O4I C1W C2W N1W 163.1(15) . . . . ?
O1I C1W C2W N1W -11(2) . . . . ?
O4I C1W C2W C3W -78(2) . . . . ?
O1I C1W C2W C3W 108.1(17) . . . . ?
C21C C35C C36C C37C 178.8(13) . . . . ?
C2C C3C C4C C5C -14.0(18) . . . . ?
O1C C3C C4C C5C 175.4(10) . . . . ?
Mg3 C3C C4C C5C 167.9(12) . . . . ?
C2C C3C C4C O2C 177.9(10) . . . . ?
O1C C3C C4C O2C 7.3(17) . . . . ?
Mg3 C3C C4C O2C -0.2(10) . . . . ?
C2C C3C C4C Mg2 -174.6(18) . . . . ?
O1C C3C C4C Mg2 15(3) . . . . ?
Mg3 C3C C4C Mg2 7(2) . . . . ?
C2C C3C C4C Mg3 178.1(10) . . . . ?
O1C C3C C4C Mg3 7.5(9) . . . . ?
O3C C5C C4C C3C -176.0(10) . . . . ?
C6C C5C C4C C3C 12.3(17) . . . . ?
Mg2 C5C C4C C3C -173.2(12) . . . . ?
O3C C5C C4C O2C -7.5(16) . . . . ?
C6C C5C C4C O2C -179.2(10) . . . . ?
Mg2 C5C C4C O2C -4.7(9) . . . . ?
O3C C5C C4C Mg2 -2.8(9) . . . . ?
C6C C5C C4C Mg2 -174.5(10) . . . . ?
O3C C5C C4C Mg3 -27(3) . . . . ?
C6C C5C C4C Mg3 161.3(13) . . . . ?
Mg2 C5C C4C Mg3 -24.3(18) . . . . ?
Mg2 O2C C4C C3C 176.0(9) . . . . ?
Mg3 O2C C4C C3C 0.3(15) . . . . ?
Mg2 O2C C4C C5C 7.0(14) . . . . ?
Mg3 O2C C4C C5C -168.7(8) . . . . ?
Mg3 O2C C4C Mg2 -175.7(13) . . . . ?
Mg2 O2C C4C Mg3 175.7(13) . . . . ?
C6A C7A C29A C30A -172.3(11) . . . . ?
C9A C7A C29A C30A 61.6(13) . . . . ?
C31A C30A C29A C7A 171.7(18) . . . . ?
C5P N1P C2P C3P -59(3) . . . . ?
C5P N1P C2P C1P 118(3) . . . . ?
C21B C35B C36B C37B 167(2) . . . . ?
C21A C35A C36A C37A 161(2) . . . . ?
C28A C38A C39A C40A -63.1(17) . . . . ?
C32C C33C C34C O14C -20(4) . . . . ?
C32A C33A C34A O14A -70(2) . . . . ?
C5W C4W C3W C2W 28(2) . . . . ?
N1W C2W C3W C4W -27.7(17) . . . . ?
C1W C2W C3W C4W -148.7(14) . . . . ?
C3W C4W C5W N1W -15(2) . . . . ?
C3W C2W N1W C5W 18.5(18) . . . . ?
C1W C2W N1W C5W 155.8(17) . . . . ?
C4W C5W N1W C2W -3(2) . . . . ?
C3Q C4Q C5Q N1Q -6(3) . . . . ?
C2Q N1Q C5Q C4Q -15(4) . . . . ?
C28C C38C C39C C40C 162(2) . . . . ?
Mg2 O2I C1Q O7I 74(2) . . . . ?
Mg2 O2I C1Q C2Q -102(3) . . . . ?
Mg7 O7I C1Q O2I -56(3) . . . . ?
Mg7 O7I C1Q C2Q 121(3) . . . . ?
C29A C30A C31A O13A 77(3) . . . . ?
C29B C30B C31B O13B 65(2) . . . . ?
C29C C30C C31C O13C 38(4) . . . . ?
C5Q C4Q C3Q C2Q 24(4) . . . . ?
C35C C36C C37C O15C -24(3) . . . . ?
C3P C4P C5P N1P -28(4) . . . . ?
C2P N1P C5P C4P 54(4) . . . . ?
C5Q N1Q C2Q C3Q 28(4) . . . . ?
C5Q N1Q C2Q C1Q 162(3) . . . . ?
C4Q C3Q C2Q N1Q -33(4) . . . . ?
C4Q C3Q C2Q C1Q -151(3) . . . . ?
O2I C1Q C2Q N1Q -10(4) . . . . ?
O7I C1Q C2Q N1Q 174(2) . . . . ?
O2I C1Q C2Q C3Q 106(4) . . . . ?
O7I C1Q C2Q C3Q -70(5) . . . . ?
C35A C36A C37A O15A 160(2) . . . . ?
C28B C38B C39B C40B 179(3) . . . . ?
O16B C40B C39B C38B -174(3) . . . . ?
C38C C39C C40C O16C -65(3) . . . . ?
C38A C39A C40A O16A -67(2) . . . . ?
C35B C36B C37B O15B 153.4(19) . . . . ?
Mg10 O10I C1P O3I -60(6) . . . . ?
Mg10 O10I C1P C2P 126(4) . . . . ?
Mg3 O3I C1P O10I 88(5) . . . . ?
Mg3 O3I C1P C2P -99(5) . . . . ?
C3P C2P C1P O10I 11(16) . . . . ?
N1P C2P C1P O10I -157(4) . . . . ?
C3P C2P C1P O3I -161(10) . . . . ?
N1P C2P C1P O3I 30(5) . . . . ?
C1P C2P C3P C4P -128(12) . . . . ?
N1P C2P C3P C4P 40(3) . . . . ?
C5P C4P C3P C2P -9(4) . . . . ?

_refine_diff_density_max         1.444
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.118


_diffrn_standards_decay_%        0.0

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1550207'
_audit_update_record             
;
2017-05-16 deposited with the CCDC.
2017-10-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT413_1                   
;
PROBLEM: Short Inter XH3 .. XHn     H40C   ..  H40C    ..       1.61 Ang.
RESPONSE: this is due to disorder in the C-alkyl tail of pyrogallol[4]arene.	
;
_vrf_PLAT733_1                   
;
PROBLEM: Torsion Calc      178(3), Rep     178(**) ......       9.90 s.u.-R
RESPONSE: this is due to disorder in the C-alkyl tail of pyrogallol[4]arene.	
;
_vrf_PLAT201_1                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: Due to disorder, part of C-alkyl tails of pyrogallol[4]arene were refined isotropically.
;
_vrf_PLAT213_1                   
;
PROBLEM: Atom C6S             has ADP max/min Ratio .....        4.9 prolat
RESPONSE: This may be due to disorder of DMF molecule.
;
_vrf_PLAT220_1                   
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        8.6 Ratio
RESPONSE: this may be due to disorder in the C-alkyl tail of pyrogallol[4]arene
;
_vrf_PLAT242_1                   
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C30B Check
RESPONSE: this may be due to disorder in the C-alkyl tail of pyrogallol[4]arene
;
_vrf_PLAT340_1                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01593 Ang.
RESPONSE: this may be due to disorder in the C-alkyl tail of pyrogallol[4]arene
;
# Added during the CSD deposition process: Tuesday 16 May 2017 03:16 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'C-propylpyrogallol[4]arene, proline, dimethylformamide, magnesium'
_chemical_name_common            'PgC3, Pro, DMF, Mg'
_chemical_formula_moiety         6(C40H36O12)6(C5H9NO2)2(C3H6NO)30O24Mg
_chemical_formula_sum            'C276 H282 Mg24 N8 O116'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         6150.52

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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.
;

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'

_cell_length_a                   28.6297(8)
_cell_length_b                   35.3408(10)
_cell_length_c                   21.5450(6)
_cell_angle_alpha                90
_cell_angle_beta                 119.007(2)
_cell_angle_gamma                90
_cell_volume                     19064.7(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      64.43
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_F_000             6420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.052
_shelx_estimated_absorpt_T_min   0.817
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_T_max  0.949
_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_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            220863
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.162
_diffrn_reflns_theta_max         65.214
_diffrn_reflns_theta_full        65.214
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             31872
_reflns_number_gt                23018
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_max     0.961
_reflns_Friedel_fraction_full    0.961

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_refine_special_details          ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1848P)²+24.9758P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 8829 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.230(18)
_symmetry_cell_setting           ?
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      ?
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         31872
_refine_ls_number_parameters     1903
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0867
_refine_ls_wR_factor_ref         0.2736
_refine_ls_wR_factor_gt          0.2418
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

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
Mg6 Mg 0.41451(12) 0.29421(8) 0.49974(16) 0.0412(7) Uani 1 1 d . . . . .
Mg5 Mg 0.58579(13) 0.70157(8) 0.50132(17) 0.0466(7) Uani 1 1 d . . . . .
Mg7 Mg 0.26835(11) 0.49920(10) 0.11739(14) 0.0489(6) Uani 1 1 d . . . . .
Mg1 Mg 0.56701(13) 0.55057(8) 0.24095(18) 0.0464(7) Uani 1 1 d . . . . .
Mg4 Mg 0.64020(15) 0.64781(10) 0.4017(2) 0.0613(9) Uani 1 1 d . . . . .
Mg12 Mg 0.28132(15) 0.64966(10) 0.39789(18) 0.0588(9) Uani 1 1 d . . . . .
Mg2 Mg 0.43726(12) 0.49832(10) 0.13379(18) 0.0659(8) Uani 1 1 d . . . . .
Mg3 Mg 0.56624(15) 0.44503(9) 0.2348(3) 0.0735(13) Uani 1 1 d . . . . .
Mg11 Mg 0.70472(15) 0.35876(10) 0.59993(18) 0.0602(9) Uani 1 1 d . . . . .
Mg8 Mg 0.2242(2) 0.44506(9) 0.2284(3) 0.0803(14) Uani 1 1 d . . . . .
Mg9 Mg 0.78806(18) 0.55280(9) 0.7841(2) 0.0667(10) Uani 1 1 d . . . . .
Mg10 Mg 0.63269(18) 0.35294(14) 0.4016(2) 0.0857(15) Uani 1 1 d . . . . .
O8C O 0.3492(3) 0.3175(2) 0.4182(3) 0.0509(16) Uani 1 1 d . . . . .
O4A O 0.6820(3) 0.38058(16) 0.3740(3) 0.0445(15) Uani 1 1 d . . . . .
O9B O 0.2637(2) 0.65812(16) 0.2953(3) 0.0415(14) Uani 1 1 d . . . . .
O7A O 0.8132(3) 0.43191(16) 0.7140(3) 0.0453(15) Uani 1 1 d . . . . .
O5C O 0.2506(3) 0.45417(16) 0.1609(4) 0.0562(18) Uani 1 1 d . . . . .
O4C O 0.2951(3) 0.45718(17) 0.0769(4) 0.0533(17) Uani 1 1 d . . . . .
O6A O 0.7775(2) 0.38117(16) 0.6211(3) 0.0424(14) Uani 1 1 d . . . . .
O5B O 0.5894(3) 0.67847(18) 0.4184(4) 0.0508(16) Uani 1 1 d . . . . .
O9C O 0.4285(2) 0.27545(16) 0.4205(3) 0.0395(14) Uani 1 1 d . . . . .
O6C O 0.2283(3) 0.38965(16) 0.2026(4) 0.0508(17) Uani 1 1 d . . . . .
O10C O 0.5136(2) 0.27200(17) 0.4208(3) 0.0412(14) Uani 1 1 d . . . . .
O1A O 0.6480(3) 0.56489(16) 0.2848(4) 0.0545(18) Uani 1 1 d . . . . .
O12C O 0.5839(3) 0.33876(18) 0.2946(3) 0.0467(15) Uani 1 1 d . . . . .
O6B O 0.5141(3) 0.72189(17) 0.4222(3) 0.0464(15) Uani 1 1 d . . . . .
O5A O 0.6929(2) 0.36204(16) 0.5010(3) 0.0465(15) Uani 1 1 d . . . . .
O10A O 0.7828(3) 0.61507(16) 0.6259(3) 0.0453(15) Uani 1 1 d . . . . .
O4B O 0.5854(2) 0.65637(15) 0.2988(3) 0.0405(14) Uani 1 1 d . . . . .
O7B O 0.4256(3) 0.72284(17) 0.4194(3) 0.0436(14) Uani 1 1 d . . . . .
C28C C 0.4992(4) 0.3165(2) 0.1570(4) 0.0341(19) Uani 1 1 d . . . . .
H28C H 0.5361 0.3230 0.1665 0.041 Uiso 1 1 calc R U . . .
O6O O 0.3751(3) 0.2435(2) 0.4956(4) 0.0598(19) Uani 1 1 d . . . . .
O3C O 0.3826(3) 0.45608(16) 0.0838(4) 0.0528(17) Uani 1 1 d . . . . .
O5O O 0.6217(3) 0.75211(18) 0.4953(4) 0.0565(18) Uani 1 1 d . . . . .
O1C O 0.5449(3) 0.39051(17) 0.2066(4) 0.062(2) Uani 1 1 d . . . . .
O3A O 0.6457(2) 0.43200(16) 0.2861(4) 0.0444(15) Uani 1 1 d . . . . .
O1B O 0.3837(3) 0.54047(17) 0.0822(4) 0.0502(16) Uani 1 1 d . . . . .
O3B O 0.5457(3) 0.60610(17) 0.2095(3) 0.0470(15) Uani 1 1 d . . . . .
O11A O 0.7016(3) 0.64116(19) 0.5003(4) 0.0562(18) Uani 1 1 d . . . . .
O11C O 0.5932(3) 0.3125(2) 0.4184(3) 0.0535(17) Uani 1 1 d . . . . .
C10A C 0.7287(4) 0.3926(2) 0.4324(5) 0.040(2) Uani 1 1 d . . . . .
C19C C 0.3848(3) 0.2827(2) 0.3538(5) 0.0310(18) Uani 1 1 d . . . . .
O7C O 0.2638(2) 0.34031(16) 0.2957(3) 0.0433(14) Uani 1 1 d . . . . .
C14C C 0.2447(4) 0.3145(2) 0.1577(4) 0.038(2) Uani 1 1 d . . . . .
H14C H 0.2149 0.3197 0.1681 0.046 Uiso 1 1 calc R U . . .
O9A O 0.8139(3) 0.56521(15) 0.7145(4) 0.0480(16) Uani 1 1 d . . . . .
C20C C 0.3796(3) 0.2689(2) 0.2910(5) 0.038(2) Uani 1 1 d . . . . .
C23B C 0.2560(4) 0.6453(2) 0.1314(5) 0.041(2) Uani 1 1 d . . . . .
O2B O 0.4882(3) 0.54303(17) 0.1809(4) 0.0611(19) Uani 1 1 d . . . . .
O12B O 0.2919(3) 0.54104(15) 0.0709(3) 0.0481(16) Uani 1 1 d . . . . .
C2C C 0.4636(4) 0.3539(2) 0.1312(5) 0.038(2) Uani 1 1 d . . . . .
C9A C 0.7681(3) 0.4113(2) 0.4317(5) 0.038(2) Uani 1 1 d . . . . .
C19B C 0.2994(4) 0.6821(2) 0.2933(5) 0.039(2) Uani 1 1 d . . . . .
C1C C 0.4121(4) 0.3542(2) 0.0900(5) 0.042(2) Uani 1 1 d . . . . .
H1C H 0.3945 0.3307 0.0726 0.051 Uiso 1 1 calc R U . . .
C22B C 0.2814(3) 0.6430(2) 0.0870(5) 0.040(2) Uani 1 1 d . . . . .
H22B H 0.2899 0.6659 0.0717 0.049 Uiso 1 1 calc R U . . .
O8A O 0.7933(3) 0.4989(2) 0.7571(4) 0.0657(17) Uani 1 1 d . . . . .
C12A C 0.7782(4) 0.3921(2) 0.5630(5) 0.043(2) Uani 1 1 d . . . . .
O12A O 0.6869(3) 0.61674(17) 0.3741(3) 0.0455(15) Uani 1 1 d . . . . .
C10C C 0.2833(4) 0.4221(2) 0.0912(5) 0.042(2) Uani 1 1 d . . . . .
O2A O 0.5953(2) 0.4970(2) 0.2607(4) 0.0682(18) Uani 1 1 d . . . . .
O10B O 0.2236(3) 0.60943(17) 0.1985(4) 0.0501(16) Uani 1 1 d . . . . .
O8B O 0.3449(3) 0.68148(18) 0.4155(3) 0.0479(16) Uani 1 1 d . . . . .
C7C C 0.3209(4) 0.3885(2) 0.0228(5) 0.043(2) Uani 1 1 d . . . . .
H7C H 0.3122 0.4135 -0.0021 0.051 Uiso 1 1 calc R U . . .
O9O O 0.8668(4) 0.5536(2) 0.8702(5) 0.083(2) Uani 1 1 d . . . . .
C13B C 0.4677(3) 0.7272(2) 0.2940(4) 0.0338(19) Uani 1 1 d . . . . .
C6C C 0.3802(4) 0.3881(2) 0.0694(5) 0.041(2) Uani 1 1 d . . . . .
C18C C 0.3444(3) 0.3058(2) 0.3570(5) 0.035(2) Uani 1 1 d . . . . .
C15B C 0.3332(3) 0.71823(18) 0.2288(4) 0.0294(17) Uani 1 1 d . . . . .
H15B H 0.3292 0.7281 0.1855 0.035 Uiso 1 1 calc R U . . .
C15C C 0.3350(4) 0.2790(2) 0.2288(5) 0.045(2) Uani 1 1 d . . . . .
H15C H 0.3315 0.2697 0.1854 0.054 Uiso 1 1 calc R U . . .
C3A C 0.6775(4) 0.5319(3) 0.3027(6) 0.052(3) Uani 1 1 d . . . . .
C7A C 0.7611(4) 0.4233(2) 0.3562(5) 0.0373(19) Uani 1 1 d . . . . .
H7A H 0.7363 0.4046 0.3205 0.045 Uiso 1 1 calc R U . . .
O3I O 0.5533(4) 0.4371(2) 0.3235(6) 0.088(3) Uani 1 1 d . . . . .
C8B C 0.4634(4) 0.71631(19) 0.2300(5) 0.0358(19) Uani 1 1 d . . . . .
H8B H 0.4339 0.7245 0.1868 0.043 Uiso 1 1 calc R U . . .
C26C C 0.5463(4) 0.3154(2) 0.2929(5) 0.041(2) Uani 1 1 d . . . . .
C14B C 0.4242(4) 0.7529(2) 0.2937(5) 0.042(2) Uani 1 1 d . . . . .
H14B H 0.4415 0.7658 0.3409 0.050 Uiso 1 1 calc R U . . .
C19A C 0.8278(4) 0.5314(2) 0.6926(6) 0.045(2) Uani 1 1 d . . . . .
O7O O 0.1924(3) 0.4946(3) 0.0197(4) 0.093(3) Uani 1 1 d . . . . .
C20B C 0.2942(3) 0.6944(2) 0.2265(5) 0.038(2) Uani 1 1 d . . . . .
C27C C 0.5026(4) 0.3028(2) 0.2252(5) 0.038(2) Uani 1 1 d . . . . .
C11A C 0.7339(4) 0.3814(3) 0.4988(5) 0.045(2) Uani 1 1 d . . . . .
C11C C 0.2596(4) 0.4214(2) 0.1373(5) 0.041(2) Uani 1 1 d . . . . .
C22A C 0.8162(4) 0.5716(2) 0.4938(6) 0.043(2) Uani 1 1 d . . . . .
H22A H 0.8428 0.5563 0.4919 0.052 Uiso 1 1 calc R U . . .
C21A C 0.8674(3) 0.5700(3) 0.6280(6) 0.045(2) Uani 1 1 d . . . . .
H21A H 0.8719 0.5894 0.6642 0.054 Uiso 1 1 calc R U . . .
C9C C 0.2930(4) 0.3879(2) 0.0658(5) 0.043(2) Uani 1 1 d . . . . .
O11B O 0.2395(3) 0.54356(17) 0.1464(4) 0.0600(19) Uani 1 1 d . . . . .
C16A C 0.8548(3) 0.4635(2) 0.6538(5) 0.040(2) Uani 1 1 d . . . . .
C6A C 0.7329(4) 0.4632(2) 0.3359(5) 0.044(2) Uani 1 1 d . . . . .
C9B C 0.5029(4) 0.6930(2) 0.2289(5) 0.039(2) Uani 1 1 d . . . . .
C12B C 0.5073(3) 0.7140(2) 0.3567(5) 0.0352(19) Uani 1 1 d . . . . .
C32A C 0.9189(3) 0.4255(3) 0.6271(5) 0.047(2) Uani 1 1 d . . . . .
H32A H 0.9232 0.4004 0.6099 0.057 Uiso 1 1 calc R U . . .
H32B H 0.9169 0.4446 0.5924 0.057 Uiso 1 1 calc R U . . .
C13A C 0.8168(3) 0.4120(2) 0.5587(5) 0.038(2) Uani 1 1 d . . . . .
C16B C 0.3788(3) 0.7286(2) 0.2928(4) 0.0330(18) Uani 1 1 d . . . . .
N2S N 0.6239(4) 0.8029(2) 0.4325(5) 0.064(2) Uani 1 1 d . . . . .
O7I O 0.3370(3) 0.5136(2) 0.2142(4) 0.081(2) Uani 1 1 d . . . . .
C24B C 0.2448(4) 0.6119(2) 0.1514(5) 0.045(2) Uani 1 1 d . . . . .
O9I O 0.7055(4) 0.5477(3) 0.6985(6) 0.107(3) Uani 1 1 d . . . . .
O2C O 0.4865(3) 0.4548(2) 0.1767(6) 0.094(3) Uani 1 1 d . . . . .
C33B C 0.4479(4) 0.8117(2) 0.2443(6) 0.052(3) Uani 1 1 d . . . . .
H33A H 0.4660 0.8234 0.2921 0.063 Uiso 1 1 calc R U . . .
H33B H 0.4749 0.7970 0.2383 0.063 Uiso 1 1 calc R U . . .
O10I O 0.5739(3) 0.3886(3) 0.4020(5) 0.082(2) Uani 1 1 d . . . . .
O4O O 0.6820(3) 0.6989(2) 0.3921(4) 0.0698(19) Uani 1 1 d . . . . .
C25C C 0.5496(4) 0.3015(3) 0.3552(5) 0.049(2) Uani 1 1 d . . . . .
C29A C 0.8125(4) 0.4226(3) 0.3527(6) 0.046(2) Uani 1 1 d . . . . .
H29A H 0.8065 0.4354 0.3085 0.055 Uiso 1 1 calc R U . . .
H29B H 0.8399 0.4372 0.3932 0.055 Uiso 1 1 calc R U . . .
C23A C 0.8237(3) 0.5826(2) 0.5616(5) 0.037(2) Uani 1 1 d . . . . .
O4I O 0.6145(4) 0.5957(2) 0.4239(6) 0.093(3) Uani 1 1 d . . . . .
C16C C 0.2931(4) 0.3029(2) 0.2259(5) 0.039(2) Uani 1 1 d . . . . .
C3C C 0.4910(4) 0.3880(3) 0.1599(5) 0.049(2) Uani 1 1 d . . . . .
C21C C 0.4229(3) 0.2439(2) 0.2941(5) 0.0331(18) Uani 1 1 d . . . . .
H21C H 0.4398 0.2309 0.3412 0.040 Uiso 1 1 calc R U . . .
C5A C 0.6773(3) 0.4636(2) 0.3046(5) 0.0366(19) Uani 1 1 d . . . . .
O12O O 0.2342(4) 0.6978(2) 0.3872(5) 0.084(2) Uani 1 1 d . . . . .
C11B C 0.5477(4) 0.6907(2) 0.3566(5) 0.041(2) Uani 1 1 d . . . . .
C5B C 0.4930(4) 0.6092(2) 0.1645(5) 0.043(2) Uani 1 1 d . . . . .
O6I O 0.4528(3) 0.3487(2) 0.5023(5) 0.080(2) Uani 1 1 d . . . . .
C2A C 0.7328(3) 0.5324(2) 0.3393(5) 0.0370(19) Uani 1 1 d . . . . .
C10B C 0.5450(3) 0.6810(2) 0.2913(5) 0.0361(19) Uani 1 1 d . . . . .
C27B C 0.2936(3) 0.6096(2) 0.0663(5) 0.0346(18) Uani 1 1 d . . . . .
C24C C 0.5104(4) 0.2811(3) 0.3553(5) 0.043(2) Uani 1 1 d . . . . .
C32C C 0.2267(4) 0.2851(2) 0.1016(5) 0.045(2) Uani 1 1 d . . . . .
H32C H 0.2242 0.2606 0.1223 0.054 Uiso 1 1 calc R U . . .
H32D H 0.2542 0.2823 0.0867 0.054 Uiso 1 1 calc R U . . .
C12C C 0.2474(4) 0.3881(2) 0.1584(5) 0.041(2) Uani 1 1 d . . . . .
C5C C 0.4091(4) 0.4207(3) 0.0974(6) 0.052(3) Uani 1 1 d . . . . .
C22C C 0.4650(4) 0.2805(2) 0.2297(5) 0.0374(19) Uani 1 1 d . . . . .
H22C H 0.4356 0.2727 0.1860 0.045 Uiso 1 1 calc R U . . .
C15A C 0.8666(3) 0.4975(3) 0.6330(4) 0.0428(16) Uani 1 1 d . . . . .
H15A H 0.8838 0.4971 0.6049 0.051 Uiso 1 1 calc R U . . .
C4C C 0.4623(5) 0.4228(3) 0.1431(7) 0.067(3) Uani 1 1 d . . . . .
C3B C 0.4087(4) 0.5748(2) 0.0990(5) 0.040(2) Uani 1 1 d . . . . .
O1I O 0.5714(4) 0.5529(3) 0.3390(5) 0.090(3) Uani 1 1 d . . . . .
C32B C 0.4038(4) 0.7842(2) 0.2397(5) 0.038(2) Uani 1 1 d . . . . .
H32E H 0.3769 0.7990 0.2459 0.046 Uiso 1 1 calc R U . . .
H32F H 0.3855 0.7729 0.1917 0.046 Uiso 1 1 calc R U . . .
C20A C 0.8540(4) 0.5330(2) 0.6519(5) 0.042(2) Uani 1 1 d . . . . .
C38C C 0.4761(5) 0.2852(2) 0.0975(6) 0.051(2) Uani 1 1 d . . . . .
H38A H 0.4393 0.2787 0.0870 0.062 Uiso 1 1 calc R U . . .
H38B H 0.4743 0.2954 0.0536 0.062 Uiso 1 1 calc R U . . .
C4A C 0.6494(3) 0.4991(3) 0.2887(4) 0.0488(18) Uani 1 1 d . . . . .
C23C C 0.4654(3) 0.2681(2) 0.2913(5) 0.039(2) Uani 1 1 d . . . . .
C17C C 0.3001(3) 0.3166(2) 0.2894(5) 0.0347(18) Uani 1 1 d . . . . .
N1W N 0.4652(4) 0.5638(3) 0.3089(7) 0.091(4) Uani 1 1 d . . . . .
H1W1 H 0.4869 0.5535 0.3522 0.110 Uiso 1 1 calc R U . . .
H1W2 H 0.4728 0.5531 0.2765 0.110 Uiso 1 1 calc R U . . .
C29C C 0.2997(4) 0.3580(3) -0.0365(5) 0.051(2) Uani 1 1 d . . . . .
H29C H 0.3213 0.3586 -0.0611 0.061 Uiso 1 1 calc R U . . .
H29D H 0.3039 0.3327 -0.0149 0.061 Uiso 1 1 calc R U . . .
C25A C 0.7373(4) 0.6175(2) 0.4979(5) 0.042(2) Uani 1 1 d . . . . .
C24A C 0.7819(4) 0.6050(2) 0.5614(5) 0.041(2) Uani 1 1 d . . . . .
C8A C 0.8119(4) 0.4218(2) 0.4943(5) 0.038(2) Uani 1 1 d . . . . .
H8A H 0.8395 0.4361 0.4929 0.046 Uiso 1 1 calc R U . . .
O12I O 0.3322(5) 0.6018(3) 0.4050(8) 0.134(5) Uani 1 1 d . . . . .
C30C C 0.2410(6) 0.3644(4) -0.0907(7) 0.082(4) Uani 1 1 d . . . . .
H30A H 0.2190 0.3643 -0.0667 0.099 Uiso 1 1 calc R U . . .
H30B H 0.2365 0.3891 -0.1145 0.099 Uiso 1 1 calc R U . . .
C18A C 0.8166(4) 0.4988(3) 0.7149(4) 0.051(2) Uani 1 1 d . . . . .
O3O O 0.5685(4) 0.4537(3) 0.1389(6) 0.103(3) Uani 1 1 d . . . . .
C1A C 0.7593(3) 0.4965(3) 0.3553(4) 0.0425(17) Uani 1 1 d . . . . .
H1A H 0.7972 0.4960 0.3806 0.051 Uiso 1 1 calc R U . . .
O2I O 0.4165(4) 0.5041(4) 0.2211(5) 0.102(3) Uani 1 1 d . . . . .
C29B C 0.4811(4) 0.7098(3) 0.1012(5) 0.049(2) Uani 1 1 d . . . . .
H29E H 0.4445 0.7180 0.0888 0.059 Uiso 1 1 calc R U . . .
H29F H 0.4797 0.6986 0.0582 0.059 Uiso 1 1 calc R U . . .
C17A C 0.8293(4) 0.4627(2) 0.6938(5) 0.040(2) Uani 1 1 d . . . . .
C6B C 0.4681(4) 0.6437(3) 0.1356(5) 0.043(2) Uani 1 1 d . . . . .
O2O O 0.4544(4) 0.5036(3) 0.0436(6) 0.115(4) Uani 1 1 d . . . . .
C21B C 0.2461(3) 0.6832(2) 0.1559(5) 0.0374(19) Uani 1 1 d . . . . .
H21B H 0.2155 0.6794 0.1656 0.045 Uiso 1 1 calc R U . . .
C35B C 0.2284(4) 0.7149(2) 0.0978(5) 0.045(2) Uani 1 1 d . . . . .
H35A H 0.2242 0.7391 0.1180 0.054 Uiso 1 1 calc R U . . .
H35B H 0.2569 0.7185 0.0849 0.054 Uiso 1 1 calc R U . . .
C13C C 0.2589(4) 0.3523(2) 0.1326(4) 0.038(2) Uani 1 1 d . . . . .
O11I O 0.6643(4) 0.4044(3) 0.6023(6) 0.106(3) Uani 1 1 d . . . . .
C18B C 0.3428(4) 0.6926(3) 0.3539(5) 0.048(2) Uani 1 1 d . . . . .
C14A C 0.8669(3) 0.4258(2) 0.6291(5) 0.038(2) Uani 1 1 d . . . . .
H14A H 0.8715 0.4069 0.6661 0.046 Uiso 1 1 calc R U . . .
C2B C 0.3831(4) 0.6105(3) 0.0690(5) 0.043(2) Uani 1 1 d . . . . .
C39C C 0.5090(4) 0.2506(3) 0.1187(5) 0.048(2) Uani 1 1 d . . . . .
H39A H 0.5133 0.2419 0.1649 0.058 Uiso 1 1 calc R U . . .
H39B H 0.5449 0.2569 0.1257 0.058 Uiso 1 1 calc R U . . .
C35C C 0.4026(4) 0.2120(2) 0.2349(6) 0.053(3) Uani 1 1 d . . . . .
H35C H 0.3732 0.1977 0.2357 0.064 Uiso 1 1 calc R U . . .
H35D H 0.3885 0.2239 0.1876 0.064 Uiso 1 1 calc R U . . .
C38A C 0.8154(4) 0.5678(3) 0.3541(6) 0.051(2) Uani 1 1 d . . . . .
H38C H 0.8351 0.5916 0.3744 0.061 Uiso 1 1 calc R U . . .
H38D H 0.8383 0.5466 0.3828 0.061 Uiso 1 1 calc R U . . .
C8C C 0.2807(3) 0.3534(2) 0.0908(4) 0.0353(19) Uani 1 1 d . . . . .
H8C H 0.2887 0.3300 0.0762 0.042 Uiso 1 1 calc R U . . .
C36B C 0.1777(4) 0.7062(3) 0.0327(5) 0.050(2) Uani 1 1 d . . . . .
H36A H 0.1486 0.7036 0.0447 0.060 Uiso 1 1 calc R U . . .
H36B H 0.1812 0.6820 0.0124 0.060 Uiso 1 1 calc R U . . .
C25B C 0.2542(4) 0.5767(3) 0.1263(6) 0.051(2) Uani 1 1 d . . . . .
C4Q C 0.3965(6) 0.3845(4) 0.2759(9) 0.101(5) Uani 1 1 d . . . . .
H4Q1 H 0.3823 0.3819 0.3094 0.121 Uiso 1 1 calc R U . . .
H4Q2 H 0.3749 0.3685 0.2338 0.121 Uiso 1 1 calc R U . . .
C1B C 0.4121(4) 0.6429(2) 0.0885(4) 0.0350(19) Uani 1 1 d . . . . .
H1B H 0.3941 0.6662 0.0698 0.042 Uiso 1 1 calc R U . . .
C28A C 0.7626(4) 0.5680(2) 0.3603(5) 0.039(2) Uani 1 1 d . . . . .
H28A H 0.7388 0.5872 0.3250 0.047 Uiso 1 1 calc R U . . .
C38B C 0.3016(4) 0.6387(3) -0.0368(5) 0.051(2) Uani 1 1 d . . . . .
H38E H 0.3086 0.6639 -0.0137 0.061 Uiso 1 1 calc R U . . .
H38F H 0.3228 0.6371 -0.0620 0.061 Uiso 1 1 calc R U . . .
O5I O 0.5496(7) 0.6480(3) 0.5063(7) 0.142(5) Uani 1 1 d . . . . .
C27A C 0.7720(4) 0.5820(2) 0.4302(6) 0.041(2) Uani 1 1 d . . . . .
C4B C 0.4626(4) 0.5757(2) 0.1477(5) 0.042(2) Uani 1 1 d . . . . .
C17B C 0.3827(4) 0.7159(2) 0.3561(5) 0.041(2) Uani 1 1 d . . . . .
C28B C 0.3215(4) 0.6084(2) 0.0206(4) 0.044(2) Uani 1 1 d . . . . .
H28B H 0.3132 0.5833 -0.0038 0.052 Uiso 1 1 calc R U . . .
C36A C 0.9689(4) 0.5612(4) 0.6997(8) 0.084(4) Uani 1 1 d . . . . .
H36C H 0.9709 0.5815 0.7327 0.100 Uiso 1 1 calc R U . . .
H36D H 0.9637 0.5369 0.7185 0.100 Uiso 1 1 calc R U . . .
C35A C 0.9197(4) 0.5685(3) 0.6271(6) 0.058(3) Uani 1 1 d . . . . .
H35E H 0.9248 0.5928 0.6083 0.069 Uiso 1 1 calc R U . . .
H35F H 0.9176 0.5482 0.5941 0.069 Uiso 1 1 calc R U . . .
C1Q C 0.5428(6) 0.4120(4) 0.3584(7) 0.077(3) Uani 1 1 d . . . . .
C26B C 0.2793(4) 0.5760(2) 0.0892(5) 0.046(2) Uani 1 1 d . . . . .
C2W C 0.4047(4) 0.5576(3) 0.2873(7) 0.072(3) Uani 1 1 d . . . . .
H2W H 0.4008 0.5524 0.3302 0.086 Uiso 1 1 calc R U . . .
C7B C 0.4995(4) 0.6795(2) 0.1591(5) 0.042(2) Uani 1 1 d . . . . .
H7B H 0.5368 0.6727 0.1707 0.051 Uiso 1 1 calc R U . . .
C31C C 0.2242(16) 0.3338(11) -0.1429(19) 0.250 Uiso 1 1 d . U . . .
H31A H 0.1866 0.3373 -0.1783 0.375 Uiso 1 1 calc R U . . .
H31B H 0.2461 0.3342 -0.1665 0.375 Uiso 1 1 calc R U . . .
H31C H 0.2287 0.3094 -0.1189 0.375 Uiso 1 1 calc R U . . .
C33A C 0.9676(4) 0.4333(3) 0.6970(6) 0.065(3) Uani 1 1 d . . . . .
H33C H 0.9707 0.4139 0.7319 0.079 Uiso 1 1 calc R U . . .
H33D H 0.9638 0.4583 0.7149 0.079 Uiso 1 1 calc R U . . .
C5Q C 0.3944(7) 0.4242(5) 0.2546(11) 0.131(7) Uani 1 1 d . . . . .
H5Q1 H 0.3698 0.4389 0.2655 0.157 Uiso 1 1 calc R U . . .
H5Q2 H 0.3821 0.4261 0.2032 0.157 Uiso 1 1 calc R U . . .
C5P C 0.6616(7) 0.4667(4) 0.4632(10) 0.103(5) Uani 1 1 d . . . . .
H5P1 H 0.6546 0.4444 0.4850 0.124 Uiso 1 1 calc R U . . .
H5P2 H 0.6722 0.4580 0.4280 0.124 Uiso 1 1 calc R U . . .
C4S C 0.6137(4) 0.7679(3) 0.4410(6) 0.057(2) Uani 1 1 d . . . . .
C30B C 0.5192(6) 0.7458(3) 0.1246(8) 0.073(3) Uani 1 1 d . . . . .
H30C H 0.5012 0.7655 0.0879 0.088 Uiso 1 1 calc R U . . .
H30D H 0.5215 0.7556 0.1690 0.088 Uiso 1 1 calc R U . . .
C3Q C 0.4507(6) 0.3733(3) 0.3088(11) 0.110(6) Uani 1 1 d . . . . .
H3Q1 H 0.4597 0.3635 0.2728 0.132 Uiso 1 1 calc R U . . .
H3Q2 H 0.4575 0.3531 0.3439 0.132 Uiso 1 1 calc R U . . .
C37B C 0.1638(5) 0.7383(4) -0.0228(6) 0.081(4) Uani 1 1 d . . . . .
H37A H 0.1302 0.7322 -0.0656 0.121 Uiso 1 1 calc R U . . .
H37B H 0.1599 0.7623 -0.0028 0.121 Uiso 1 1 calc R U . . .
H37C H 0.1924 0.7406 -0.0350 0.121 Uiso 1 1 calc R U . . .
O8I O 0.3034(7) 0.4456(4) 0.3192(9) 0.175(7) Uani 1 1 d . . . . .
C34C C 0.1578(7) 0.2648(3) -0.0217(7) 0.105(6) Uani 1 1 d . . . . .
H34A H 0.1232 0.2717 -0.0619 0.158 Uiso 1 1 calc R U . . .
H34B H 0.1849 0.2643 -0.0370 0.158 Uiso 1 1 calc R U . . .
H34C H 0.1552 0.2397 -0.0041 0.158 Uiso 1 1 calc R U . . .
O1O O 0.5665(6) 0.5431(4) 0.1374(6) 0.150(6) Uani 1 1 d . . . . .
C34B C 0.4264(6) 0.8417(4) 0.1904(8) 0.099(5) Uani 1 1 d . . . . .
H34D H 0.4556 0.8581 0.1955 0.148 Uiso 1 1 calc R U . . .
H34E H 0.4092 0.8302 0.1430 0.148 Uiso 1 1 calc R U . . .
H34F H 0.4002 0.8566 0.1968 0.148 Uiso 1 1 calc R U . . .
C1W C 0.3840(6) 0.5227(5) 0.2348(7) 0.088(4) Uani 1 1 d . . . . .
C33C C 0.1730(5) 0.2930(3) 0.0358(6) 0.067(3) Uani 1 1 d . . . . .
H33E H 0.1449 0.2937 0.0499 0.080 Uiso 1 1 calc R U . . .
H33F H 0.1745 0.3183 0.0171 0.080 Uiso 1 1 calc R U . . .
C26A C 0.7323(4) 0.6062(2) 0.4332(5) 0.044(2) Uani 1 1 d . . . . .
C4P C 0.7029(7) 0.4898(4) 0.5164(14) 0.152(9) Uani 1 1 d . . . . .
H4P1 H 0.7032 0.4861 0.5622 0.182 Uiso 1 1 calc R U . . .
H4P2 H 0.7380 0.4815 0.5227 0.182 Uiso 1 1 calc R U . . .
N1P N 0.6112(4) 0.4925(3) 0.4270(7) 0.104(4) Uani 1 1 d . . . . .
H1P1 H 0.5986 0.4935 0.3793 0.125 Uiso 1 1 calc R U . . .
H1P2 H 0.5850 0.4836 0.4354 0.125 Uiso 1 1 calc R U . . .
C40C C 0.4867(7) 0.2186(3) 0.0667(7) 0.097(5) Uani 1 1 d . . . . .
H40A H 0.5108 0.1968 0.0847 0.146 Uiso 1 1 calc R U . . .
H40B H 0.4515 0.2115 0.0602 0.146 Uiso 1 1 calc R U . . .
H40C H 0.4832 0.2265 0.0210 0.146 Uiso 1 1 calc R U . . .
C6S C 0.6413(11) 0.8284(4) 0.4920(11) 0.171(11) Uani 1 1 d . . . . .
H6S1 H 0.6475 0.8536 0.4783 0.257 Uiso 1 1 calc R U . . .
H6S2 H 0.6138 0.8300 0.5065 0.257 Uiso 1 1 calc R U . . .
H6S3 H 0.6746 0.8189 0.5317 0.257 Uiso 1 1 calc R U . . .
C34A C 1.0191(4) 0.4330(4) 0.6892(7) 0.083(4) Uani 1 1 d . . . . .
H34G H 1.0503 0.4382 0.7354 0.125 Uiso 1 1 calc R U . . .
H34H H 1.0231 0.4081 0.6722 0.125 Uiso 1 1 calc R U . . .
H34I H 1.0162 0.4525 0.6552 0.125 Uiso 1 1 calc R U . . .
C36C C 0.4462(5) 0.1858(3) 0.2466(7) 0.076(4) Uani 1 1 d . . . . .
H36E H 0.4618 0.1751 0.2951 0.091 Uiso 1 1 calc R U . . .
H36F H 0.4746 0.1999 0.2430 0.091 Uiso 1 1 calc R U . . .
C1P C 0.6025(6) 0.5626(4) 0.4029(9) 0.094(4) Uani 1 1 d . . . . .
N1Q N 0.4494(5) 0.4381(3) 0.2963(7) 0.086(3) Uani 1 1 d . . . . .
H1Q1 H 0.4497 0.4589 0.3215 0.103 Uiso 1 1 calc R U . . .
H1Q2 H 0.4619 0.4451 0.2664 0.103 Uiso 1 1 calc R U . . .
C30A C 0.8334(6) 0.3836(4) 0.3543(8) 0.093(4) Uani 1 1 d . . . . .
H30E H 0.8044 0.3677 0.3183 0.111 Uiso 1 1 calc R U . . .
H30F H 0.8450 0.3721 0.4015 0.111 Uiso 1 1 calc R U . . .
O8O O 0.1326(9) 0.4472(5) 0.1363(9) 0.214(10) Uani 1 1 d . . . . .
C39A C 0.8058(6) 0.5638(4) 0.2784(8) 0.092(4) Uani 1 1 d . . . . .
H39C H 0.7856 0.5401 0.2581 0.110 Uiso 1 1 calc R U . . .
H39D H 0.7829 0.5851 0.2499 0.110 Uiso 1 1 calc R U . . .
C2Q C 0.4850(5) 0.4085(4) 0.3460(8) 0.087(4) Uani 1 1 d . . . . .
H2Q H 0.4859 0.4118 0.3926 0.104 Uiso 1 1 calc R U . . .
C37A C 1.0211(5) 0.5597(5) 0.6998(10) 0.112(6) Uani 1 1 d . . . . .
H37D H 1.0500 0.5550 0.7481 0.169 Uiso 1 1 calc R U . . .
H37E H 1.0202 0.5392 0.6685 0.169 Uiso 1 1 calc R U . . .
H37F H 1.0274 0.5839 0.6827 0.169 Uiso 1 1 calc R U . . .
C4W C 0.4218(6) 0.6252(4) 0.3005(11) 0.128(7) Uani 1 1 d . . . . .
H4W1 H 0.4147 0.6492 0.2736 0.153 Uiso 1 1 calc R U . . .
H4W2 H 0.4224 0.6299 0.3461 0.153 Uiso 1 1 calc R U . . .
C37C C 0.4258(7) 0.1524(3) 0.1907(8) 0.089(4) Uani 1 1 d . . . . .
H37G H 0.4557 0.1356 0.2000 0.134 Uiso 1 1 calc R U . . .
H37H H 0.3981 0.1381 0.1948 0.134 Uiso 1 1 calc R U . . .
H37I H 0.4110 0.1628 0.1427 0.134 Uiso 1 1 calc R U . . .
C31A C 0.8812(8) 0.3839(6) 0.3390(13) 0.154(9) Uani 1 1 d . . . . .
H31D H 0.8938 0.3580 0.3405 0.232 Uiso 1 1 calc R U . . .
H31E H 0.8697 0.3948 0.2920 0.232 Uiso 1 1 calc R U . . .
H31F H 0.9102 0.3992 0.3750 0.232 Uiso 1 1 calc R U . . .
C39B C 0.2454(6) 0.6364(4) -0.0889(6) 0.078(4) Uani 1 1 d . . . . .
H39E H 0.2241 0.6442 -0.0661 0.094 Uiso 1 1 calc R U . . .
H39F H 0.2365 0.6097 -0.1037 0.094 Uiso 1 1 calc R U . . .
C5W C 0.4726(11) 0.6063(5) 0.3109(12) 0.151(9) Uani 1 1 d . . . . .
H5W1 H 0.5029 0.6139 0.3572 0.181 Uiso 1 1 calc R U . . .
H5W2 H 0.4805 0.6142 0.2729 0.181 Uiso 1 1 calc R U . . .
C5S C 0.6130(6) 0.8193(3) 0.3638(8) 0.087(4) Uani 1 1 d . . . . .
H5S1 H 0.6239 0.8459 0.3704 0.131 Uiso 1 1 calc R U . . .
H5S2 H 0.6331 0.8054 0.3451 0.131 Uiso 1 1 calc R U . . .
H5S3 H 0.5747 0.8175 0.3301 0.131 Uiso 1 1 calc R U . . .
C2P C 0.6303(7) 0.5313(4) 0.4607(8) 0.097(4) Uani 1 1 d . . . . .
H2P H 0.6198 0.5348 0.4983 0.116 Uiso 1 1 calc R U . . .
C3W C 0.3809(7) 0.5935(5) 0.2562(9) 0.126(7) Uani 1 1 d . . . . .
H3W1 H 0.3471 0.5971 0.2574 0.152 Uiso 1 1 calc R U . . .
H3W2 H 0.3731 0.5946 0.2061 0.152 Uiso 1 1 calc R U . . .
C40A C 0.8533(7) 0.5632(6) 0.2704(13) 0.145(8) Uani 1 1 d . . . . .
H40D H 0.8429 0.5606 0.2201 0.218 Uiso 1 1 calc R U . . .
H40E H 0.8731 0.5869 0.2888 0.218 Uiso 1 1 calc R U . . .
H40F H 0.8759 0.5418 0.2970 0.218 Uiso 1 1 calc R U . . .
C31B C 0.5708(9) 0.7425(8) 0.1358(14) 0.224(17) Uani 1 1 d . . . . .
H31G H 0.5887 0.7671 0.1498 0.335 Uiso 1 1 calc R U . . .
H31H H 0.5903 0.7240 0.1736 0.335 Uiso 1 1 calc R U . . .
H31I H 0.5699 0.7340 0.0920 0.335 Uiso 1 1 calc R U . . .
C3P C 0.6958(7) 0.5267(5) 0.4992(12) 0.139(8) Uani 1 1 d . . . . .
H3P1 H 0.7094 0.5331 0.4660 0.167 Uiso 1 1 calc R U . . .
H3P2 H 0.7138 0.5429 0.5419 0.167 Uiso 1 1 calc R U . . .
C40B C 0.2289(5) 0.6605(4) -0.1547(6) 0.085(4) Uani 1 1 d . . . . .
H40G H 0.1906 0.6574 -0.1871 0.127 Uiso 1 1 calc R U . . .
H40H H 0.2366 0.6872 -0.1409 0.127 Uiso 1 1 calc R U . . .
H40I H 0.2490 0.6526 -0.1786 0.127 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg6 O11C 1.988(7) 2_656 ?
Mg6 O8C 2.019(7) . ?
Mg6 O9C 2.044(6) . ?
Mg6 O10C 2.089(7) 2_656 ?
Mg6 O6O 2.096(7) . ?
Mg6 O6I 2.205(8) . ?
Mg6 C18C 2.770(9) . ?
Mg6 C25C 2.788(10) 2_656 ?
Mg6 C24C 2.842(9) 2_656 ?
Mg6 C19C 2.859(9) . ?
Mg6 Mg10 3.666(5) 2_656 ?
Mg5 O5B 2.012(7) . ?
Mg5 O7B 2.031(7) 2_656 ?
Mg5 O8B 2.051(7) 2_656 ?
Mg5 O6B 2.059(7) . ?
Mg5 O5O 2.097(7) . ?
Mg5 O5I 2.186(11) . ?
Mg5 C11B 2.785(10) . ?
Mg5 C17B 2.795(10) 2_656 ?
Mg5 C18B 2.798(10) 2_656 ?
Mg5 C12B 2.857(10) . ?
Mg7 O11B 2.008(7) . ?
Mg7 O5C 2.032(7) . ?
Mg7 O4C 2.050(7) . ?
Mg7 O12B 2.074(6) . ?
Mg7 O7I 2.121(9) . ?
Mg7 O7O 2.180(9) . ?
Mg7 C25B 2.788(10) . ?
Mg7 C11C 2.814(9) . ?
Mg7 C26B 2.834(9) . ?
Mg7 C10C 2.858(9) . ?
Mg1 O2B 2.001(8) . ?
Mg1 O2A 2.022(8) . ?
Mg1 O1I 2.055(10) . ?
Mg1 O3B 2.069(7) . ?
Mg1 O1A 2.098(8) . ?
Mg1 O1O 2.239(11) . ?
Mg1 C4A 2.752(9) . ?
Mg1 C4B 2.817(10) . ?
Mg1 C5B 2.848(9) . ?
Mg1 C3A 2.852(12) . ?
Mg4 O5B 1.981(7) . ?
Mg4 O11A 2.009(8) . ?
Mg4 O4B 2.024(7) . ?
Mg4 O12A 2.030(7) . ?
Mg4 O4I 2.123(9) . ?
Mg4 O4O 2.231(8) . ?
Mg4 C25A 2.754(10) . ?
Mg4 C11B 2.785(9) . ?
Mg4 C26A 2.799(9) . ?
Mg4 C10B 2.859(10) . ?
Mg12 O8B 2.013(7) . ?
Mg12 O11A 2.025(7) 2_656 ?
Mg12 O9B 2.036(7) . ?
Mg12 O10A 2.052(7) 2_656 ?
Mg12 O12O 2.114(9) . ?
Mg12 O12I 2.189(12) . ?
Mg12 C25A 2.790(9) 2_656 ?
Mg12 C19B 2.792(10) . ?
Mg12 C18B 2.813(10) . ?
Mg12 C24A 2.842(9) 2_656 ?
Mg2 O2C 1.987(9) . ?
Mg2 O1B 2.038(7) . ?
Mg2 O3C 2.051(7) . ?
Mg2 O2B 2.054(8) . ?
Mg2 O2O 2.229(11) . ?
Mg2 O2I 2.241(10) . ?
Mg2 C4C 2.747(11) . ?
Mg2 C4B 2.808(9) . ?
Mg2 C3B 2.818(8) . ?
Mg2 C5C 2.859(11) . ?
Mg3 O2A 1.981(8) . ?
Mg3 O1C 2.024(7) . ?
Mg3 O2C 2.031(9) . ?
Mg3 O3A 2.042(7) . ?
Mg3 O3O 2.122(13) . ?
Mg3 O3I 2.134(11) . ?
Mg3 C4C 2.770(12) . ?
Mg3 C3C 2.818(11) . ?
Mg3 C4A 2.827(10) . ?
Mg3 C5A 2.857(9) . ?
Mg11 O5A 1.994(7) . ?
Mg11 O11I 1.998(12) . ?
Mg11 O8C 2.019(7) 2_656 ?
Mg11 O6A 2.062(7) . ?
Mg11 O7C 2.080(7) 2_656 ?
Mg11 C18C 2.758(9) 2_656 ?
Mg11 C11A 2.803(11) . ?
Mg11 C12A 2.840(10) . ?
Mg8 O5C 1.964(8) . ?
Mg8 O8A 2.030(8) 2_656 ?
Mg8 O7A 2.048(7) 2_656 ?
Mg8 O6C 2.054(7) . ?
Mg8 O8I 2.160(18) . ?
Mg8 O8O 2.40(2) . ?
Mg8 C11C 2.739(9) . ?
Mg8 C12C 2.781(9) . ?
Mg8 C18A 2.802(10) 2_656 ?
Mg8 C17A 2.836(10) 2_656 ?
Mg9 O9A 2.016(7) . ?
Mg9 O8A 2.020(8) . ?
Mg9 O11B 2.029(8) 2_656 ?
Mg9 O10B 2.092(7) 2_656 ?
Mg9 O9O 2.113(10) . ?
Mg9 O9I 2.190(11) . ?
Mg9 C18A 2.777(9) . ?
Mg9 C19A 2.815(9) . ?
Mg9 C25B 2.858(11) 2_656 ?
Mg10 O11C 1.963(7) . ?
Mg10 O5A 2.021(7) . ?
Mg10 O4A 2.030(7) . ?
Mg10 O12C 2.096(7) . ?
Mg10 O10I 2.106(11) . ?
Mg10 C25C 2.768(10) . ?
Mg10 C26C 2.783(10) . ?
Mg10 C11A 2.813(10) . ?
Mg10 C10A 2.862(10) . ?
Mg10 Mg6 3.667(5) 2_656 ?
O8C C18C 1.324(11) . ?
O8C Mg11 2.019(7) 2_656 ?
O4A C10A 1.385(11) . ?
O9B C19B 1.346(11) . ?
O7A C17A 1.336(11) . ?
O7A Mg8 2.048(7) 2_656 ?
O5C C11C 1.339(10) . ?
O4C C10C 1.361(10) . ?
O6A C12A 1.320(11) . ?
O5B C11B 1.358(11) . ?
O9C C19C 1.396(10) . ?
O6C C12C 1.309(12) . ?
O10C C24C 1.407(11) . ?
O10C Mg6 2.089(7) 2_656 ?
O1A C3A 1.380(12) . ?
O12C C26C 1.345(11) . ?
O6B C12B 1.356(10) . ?
O5A C11A 1.380(11) . ?
O10A C24A 1.422(11) . ?
O10A Mg12 2.052(7) 2_656 ?
O4B C10B 1.394(10) . ?
O7B C17B 1.343(11) . ?
O7B Mg5 2.031(7) 2_656 ?
C28C C27C 1.505(12) . ?
C28C C38C 1.575(11) . ?
C28C C2C 1.596(11) . ?
C28C H28C 1.0000 . ?
O3C C5C 1.417(10) . ?
O5O C4S 1.212(12) . ?
O1C C3C 1.378(13) . ?
O3A C5A 1.369(10) . ?
O1B C3B 1.365(11) . ?
O3B C5B 1.345(11) . ?
O11A C25A 1.342(10) . ?
O11A Mg12 2.025(7) 2_656 ?
O11C C25C 1.384(11) . ?
O11C Mg6 1.988(7) 2_656 ?
C10A C9A 1.315(13) . ?
C10A C11A 1.420(13) . ?
C19C C20C 1.377(12) . ?
C19C C18C 1.444(11) . ?
O7C C17C 1.392(10) . ?
O7C Mg11 2.080(7) 2_656 ?
C14C C32C 1.483(11) . ?
C14C C16C 1.506(13) . ?
C14C C13C 1.568(11) . ?
C14C H14C 1.0000 . ?
O9A C19A 1.410(10) . ?
C20C C15C 1.376(13) . ?
C20C C21C 1.500(11) . ?
C23B C24B 1.347(12) . ?
C23B C22B 1.456(13) . ?
C23B C21B 1.516(12) . ?
O2B C4B 1.369(10) . ?
O12B C26B 1.398(10) . ?
C2C C1C 1.302(13) . ?
C2C C3C 1.407(13) . ?
C9A C8A 1.374(13) . ?
C9A C7A 1.597(12) . ?
C19B C18B 1.344(13) . ?
C19B C20B 1.440(13) . ?
C1C C6C 1.441(12) . ?
C1C H1C 0.9500 . ?
C22B C27B 1.367(12) . ?
C22B H22B 0.9500 . ?
O8A C18A 1.362(9) . ?
O8A Mg8 2.029(8) 2_656 ?
C12A C13A 1.351(13) . ?
C12A C11A 1.401(14) . ?
O12A C26A 1.358(11) . ?
C10C C9C 1.408(12) . ?
C10C C11C 1.451(14) . ?
O2A C4A 1.366(9) . ?
O10B C24B 1.416(11) . ?
O10B Mg9 2.092(7) 2_656 ?
O8B C18B 1.357(10) . ?
O8B Mg5 2.051(7) 2_656 ?
C7C C9C 1.488(14) . ?
C7C C6C 1.494(13) . ?
C7C C29C 1.551(12) . ?
C7C H7C 1.0000 . ?
C13B C12B 1.357(12) . ?
C13B C8B 1.377(12) . ?
C13B C14B 1.540(12) . ?
C6C C5C 1.376(14) . ?
C18C C17C 1.443(12) . ?
C18C Mg11 2.758(9) 2_656 ?
C15B C20B 1.379(11) . ?
C15B C16B 1.412(12) . ?
C15B H15B 0.9500 . ?
C15C C16C 1.444(13) . ?
C15C H15C 0.9500 . ?
C3A C4A 1.360(14) . ?
C3A C2A 1.383(14) . ?
C7A C29A 1.509(12) . ?
C7A C6A 1.579(12) . ?
C7A H7A 1.0000 . ?
O3I C1Q 1.287(14) . ?
C8B C9B 1.410(12) . ?
C8B H8B 0.9500 . ?
C26C C25C 1.389(13) . ?
C26C C27C 1.456(13) . ?
C14B C32B 1.504(11) . ?
C14B C16B 1.551(12) . ?
C14B H14B 1.0000 . ?
C19A C18A 1.346(13) . ?
C19A C20A 1.405(13) . ?
C20B C21B 1.529(12) . ?
C27C C22C 1.373(13) . ?
C11C C12C 1.366(12) . ?
C22A C27A 1.390(14) . ?
C22A C23A 1.424(13) . ?
C22A H22A 0.9500 . ?
C21A C23A 1.441(13) . ?
C21A C35A 1.507(13) . ?
C21A C20A 1.522(12) . ?
C21A H21A 1.0000 . ?
C9C C8C 1.445(12) . ?
O11B C25B 1.383(12) . ?
O11B Mg9 2.029(8) 2_656 ?
C16A C17A 1.375(13) . ?
C16A C15A 1.379(13) . ?
C16A C14A 1.533(11) . ?
C6A C1A 1.350(13) . ?
C6A C5A 1.396(13) . ?
C9B C10B 1.367(13) . ?
C9B C7B 1.534(12) . ?
C12B C11B 1.421(12) . ?
C32A C33A 1.499(14) . ?
C32A C14A 1.511(12) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C13A C8A 1.370(13) . ?
C13A C14A 1.577(12) . ?
C16B C17B 1.388(12) . ?
N2S C4S 1.305(12) . ?
N2S C6S 1.445(16) . ?
N2S C5S 1.475(16) . ?
O7I C1W 1.236(16) . ?
C24B C25B 1.435(13) . ?
O2C C4C 1.340(13) . ?
C33B C34B 1.469(15) . ?
C33B C32B 1.559(12) . ?
C33B H33A 0.9900 . ?
C33B H33B 0.9900 . ?
O10I C1Q 1.245(15) . ?
C25C C24C 1.334(13) . ?
C25C Mg6 2.788(10) 2_656 ?
C29A C30A 1.498(15) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C23A C24A 1.431(12) . ?
O4I C1P 1.242(17) . ?
C16C C17C 1.371(12) . ?
C3C C4C 1.424(14) . ?
C21C C23C 1.511(11) . ?
C21C C35C 1.585(11) . ?
C21C H21C 1.0000 . ?
C5A C4A 1.438(12) . ?
C11B C10B 1.413(13) . ?
C5B C6B 1.396(12) . ?
C5B C4B 1.409(12) . ?
C2A C1A 1.434(12) . ?
C2A C28A 1.461(12) . ?
C27B C26B 1.417(12) . ?
C27B C28B 1.540(12) . ?
C24C C23C 1.432(12) . ?
C24C Mg6 2.842(9) 2_656 ?
C32C C33C 1.528(15) . ?
C32C H32C 0.9900 . ?
C32C H32D 0.9900 . ?
C12C C13C 1.482(12) . ?
C5C C4C 1.357(15) . ?
C22C C23C 1.394(13) . ?
C22C H22C 0.9500 . ?
C15A C20A 1.417(12) . ?
C15A H15A 0.9500 . ?
C3B C4B 1.384(13) . ?
C3B C2B 1.443(12) . ?
O1I C1P 1.272(18) . ?
C32B H32E 0.9900 . ?
C32B H32F 0.9900 . ?
C38C C39C 1.473(13) . ?
C38C H38A 0.9900 . ?
C38C H38B 0.9900 . ?
N1W C5W 1.51(2) . ?
N1W C2W 1.577(15) . ?
N1W H1W1 0.9100 . ?
N1W H1W2 0.9100 . ?
C29C C30C 1.529(16) . ?
C29C H29C 0.9900 . ?
C29C H29D 0.9900 . ?
C25A C26A 1.387(13) . ?
C25A C24A 1.416(13) . ?
C25A Mg12 2.790(9) 2_656 ?
C24A Mg12 2.842(9) 2_656 ?
C8A H8A 0.9500 . ?
C30C C31C 1.46(4) . ?
C30C H30A 0.9900 . ?
C30C H30B 0.9900 . ?
C18A C17A 1.458(12) . ?
C18A Mg8 2.802(10) 2_656 ?
C1A H1A 0.9500 . ?
O2I C1W 1.286(16) . ?
C29B C7B 1.531(12) . ?
C29B C30B 1.592(14) . ?
C29B H29E 0.9900 . ?
C29B H29F 0.9900 . ?
C17A Mg8 2.836(10) 2_656 ?
C6B C1B 1.423(13) . ?
C6B C7B 1.492(12) . ?
C21B C35B 1.571(11) . ?
C21B H21B 1.0000 . ?
C35B C36B 1.480(13) . ?
C35B H35A 0.9900 . ?
C35B H35B 0.9900 . ?
C13C C8C 1.321(13) . ?
C18B C17B 1.390(13) . ?
C18B Mg5 2.798(10) 2_656 ?
C14A H14A 1.0000 . ?
C2B C1B 1.357(12) . ?
C2B C28B 1.556(14) . ?
C39C C40C 1.500(13) . ?
C39C H39A 0.9900 . ?
C39C H39B 0.9900 . ?
C35C C36C 1.475(16) . ?
C35C H35C 0.9900 . ?
C35C H35D 0.9900 . ?
C38A C39A 1.522(17) . ?
C38A C28A 1.582(12) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C8C H8C 0.9500 . ?
C36B C37B 1.553(13) . ?
C36B H36A 0.9900 . ?
C36B H36B 0.9900 . ?
C25B C26B 1.310(14) . ?
C25B Mg9 2.858(11) 2_656 ?
C4Q C3Q 1.41(2) . ?
C4Q C5Q 1.47(2) . ?
C4Q H4Q1 0.9900 . ?
C4Q H4Q2 0.9900 . ?
C1B H1B 0.9500 . ?
C28A C27A 1.481(13) . ?
C28A H28A 1.0000 . ?
C38B C39B 1.452(17) . ?
C38B C28B 1.523(11) . ?
C38B H38E 0.9900 . ?
C38B H38F 0.9900 . ?
C27A C26A 1.450(12) . ?
C17B Mg5 2.795(10) 2_656 ?
C28B H28B 1.0000 . ?
C36A C37A 1.496(16) . ?
C36A C35A 1.536(17) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C35A H35E 0.9900 . ?
C35A H35F 0.9900 . ?
C1Q C2Q 1.546(17) . ?
C2W C3W 1.44(2) . ?
C2W C1W 1.578(19) . ?
C2W H2W 1.0000 . ?
C7B H7B 1.0000 . ?
C31C H31A 0.9800 . ?
C31C H31B 0.9800 . ?
C31C H31C 0.9800 . ?
C33A C34A 1.564(16) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C5Q N1Q 1.470(18) . ?
C5Q H5Q1 0.9900 . ?
C5Q H5Q2 0.9900 . ?
C5P C4P 1.43(2) . ?
C5P N1P 1.558(19) . ?
C5P H5P1 0.9900 . ?
C5P H5P2 0.9900 . ?
C30B C31B 1.38(3) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C3Q C2Q 1.55(2) . ?
C3Q H3Q1 0.9900 . ?
C3Q H3Q2 0.9900 . ?
C37B H37A 0.9800 . ?
C37B H37B 0.9800 . ?
C37B H37C 0.9800 . ?
C34C C33C 1.481(17) . ?
C34C H34A 0.9800 . ?
C34C H34B 0.9800 . ?
C34C H34C 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C33C H33E 0.9900 . ?
C33C H33F 0.9900 . ?
C4P C3P 1.35(2) . ?
C4P H4P1 0.9900 . ?
C4P H4P2 0.9900 . ?
N1P C2P 1.523(16) . ?
N1P H1P1 0.9100 . ?
N1P H1P2 0.9100 . ?
C40C H40A 0.9800 . ?
C40C H40B 0.9800 . ?
C40C H40C 0.9800 . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
C34A H34G 0.9800 . ?
C34A H34H 0.9800 . ?
C34A H34I 0.9800 . ?
C36C C37C 1.582(16) . ?
C36C H36E 0.9900 . ?
C36C H36F 0.9900 . ?
C1P C2P 1.56(2) . ?
N1Q C2Q 1.491(14) . ?
N1Q H1Q1 0.9100 . ?
N1Q H1Q2 0.9100 . ?
C30A C31A 1.55(2) . ?
C30A H30E 0.9900 . ?
C30A H30F 0.9900 . ?
C39A C40A 1.451(18) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C2Q H2Q 1.0000 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C4W C5W 1.51(3) . ?
C4W C3W 1.57(2) . ?
C4W H4W1 0.9900 . ?
C4W H4W2 0.9900 . ?
C37C H37G 0.9800 . ?
C37C H37H 0.9800 . ?
C37C H37I 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C39B C40B 1.521(15) . ?
C39B H39E 0.9900 . ?
C39B H39F 0.9900 . ?
C5W H5W1 0.9900 . ?
C5W H5W2 0.9900 . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
C2P C3P 1.65(2) . ?
C2P H2P 1.0000 . ?
C3W H3W1 0.9900 . ?
C3W H3W2 0.9900 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C31B H31G 0.9800 . ?
C31B H31H 0.9800 . ?
C31B H31I 0.9800 . ?
C3P H3P1 0.9900 . ?
C3P H3P2 0.9900 . ?
C40B H40G 0.9800 . ?
C40B H40H 0.9800 . ?
C40B H40I 0.9800 . ?

loop_
_geom_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
_geom_angle_publ_flag
O11C Mg6 O8C 100.7(3) 2_656 . ?
O11C Mg6 O9C 175.7(3) 2_656 . ?
O8C Mg6 O9C 83.0(3) . . ?
O11C Mg6 O10C 83.4(3) 2_656 2_656 ?
O8C Mg6 O10C 174.2(3) . 2_656 ?
O9C Mg6 O10C 92.8(3) . 2_656 ?
O11C Mg6 O6O 91.5(3) 2_656 . ?
O8C Mg6 O6O 93.5(3) . . ?
O9C Mg6 O6O 90.4(3) . . ?
O10C Mg6 O6O 90.5(3) 2_656 . ?
O11C Mg6 O6I 87.8(3) 2_656 . ?
O8C Mg6 O6I 84.5(3) . . ?
O9C Mg6 O6I 90.5(3) . . ?
O10C Mg6 O6I 91.5(3) 2_656 . ?
O6O Mg6 O6I 177.7(3) . . ?
O11C Mg6 C18C 127.2(3) 2_656 . ?
O8C Mg6 C18C 26.6(2) . . ?
O9C Mg6 C18C 56.6(2) . . ?
O10C Mg6 C18C 149.4(3) 2_656 . ?
O6O Mg6 C18C 89.7(3) . . ?
O6I Mg6 C18C 89.0(3) . . ?
O11C Mg6 C25C 27.8(3) 2_656 2_656 ?
O8C Mg6 C25C 128.4(3) . 2_656 ?
O9C Mg6 C25C 148.3(3) . 2_656 ?
O10C Mg6 C25C 55.6(3) 2_656 2_656 ?
O6O Mg6 C25C 91.4(3) . 2_656 ?
O6I Mg6 C25C 89.0(3) . 2_656 ?
C18C Mg6 C25C 155.0(3) . 2_656 ?
O11C Mg6 C24C 55.1(3) 2_656 2_656 ?
O8C Mg6 C24C 155.6(3) . 2_656 ?
O9C Mg6 C24C 121.0(3) . 2_656 ?
O10C Mg6 C24C 28.2(3) 2_656 2_656 ?
O6O Mg6 C24C 90.6(3) . 2_656 ?
O6I Mg6 C24C 90.8(3) . 2_656 ?
C18C Mg6 C24C 177.6(3) . 2_656 ?
C25C Mg6 C24C 27.4(3) 2_656 2_656 ?
O11C Mg6 C19C 156.8(3) 2_656 . ?
O8C Mg6 C19C 56.3(2) . . ?
O9C Mg6 C19C 27.1(2) . . ?
O10C Mg6 C19C 119.8(3) 2_656 . ?
O6O Mg6 C19C 88.0(3) . . ?
O6I Mg6 C19C 91.8(3) . . ?
C18C Mg6 C19C 29.7(2) . . ?
C25C Mg6 C19C 175.4(3) 2_656 . ?
C24C Mg6 C19C 148.0(3) 2_656 . ?
O11C Mg6 Mg10 21.7(2) 2_656 2_656 ?
O8C Mg6 Mg10 80.1(2) . 2_656 ?
O9C Mg6 Mg10 160.8(2) . 2_656 ?
O10C Mg6 Mg10 103.4(2) 2_656 2_656 ?
O6O Mg6 Mg10 99.6(2) . 2_656 ?
O6I Mg6 Mg10 79.0(3) . 2_656 ?
C18C Mg6 Mg10 106.7(2) . 2_656 ?
C25C Mg6 Mg10 48.5(2) 2_656 2_656 ?
C24C Mg6 Mg10 75.5(2) 2_656 2_656 ?
C19C Mg6 Mg10 136.16(19) . 2_656 ?
O5B Mg5 O7B 174.2(3) . 2_656 ?
O5B Mg5 O8B 101.0(3) . 2_656 ?
O7B Mg5 O8B 82.8(3) 2_656 2_656 ?
O5B Mg5 O6B 82.3(3) . . ?
O7B Mg5 O6B 93.8(3) 2_656 . ?
O8B Mg5 O6B 176.3(3) 2_656 . ?
O5B Mg5 O5O 93.0(3) . . ?
O7B Mg5 O5O 91.2(3) 2_656 . ?
O8B Mg5 O5O 93.0(3) 2_656 . ?
O6B Mg5 O5O 88.5(3) . . ?
O5B Mg5 O5I 85.5(4) . . ?
O7B Mg5 O5I 90.4(4) 2_656 . ?
O8B Mg5 O5I 86.4(5) 2_656 . ?
O6B Mg5 O5I 92.1(5) . . ?
O5O Mg5 O5I 178.3(5) . . ?
O5B Mg5 C11B 27.3(3) . . ?
O7B Mg5 C11B 148.9(3) 2_656 . ?
O8B Mg5 C11B 128.2(3) 2_656 . ?
O6B Mg5 C11B 55.2(3) . . ?
O5O Mg5 C11B 89.2(3) . . ?
O5I Mg5 C11B 89.9(4) . . ?
O5B Mg5 C17B 157.0(3) . 2_656 ?
O7B Mg5 C17B 26.8(3) 2_656 2_656 ?
O8B Mg5 C17B 56.1(3) 2_656 2_656 ?
O6B Mg5 C17B 120.5(3) . 2_656 ?
O5O Mg5 C17B 90.4(3) . 2_656 ?
O5I Mg5 C17B 90.6(4) . 2_656 ?
C11B Mg5 C17B 175.7(3) . 2_656 ?
O5B Mg5 C18B 128.2(3) . 2_656 ?
O7B Mg5 C18B 55.5(3) 2_656 2_656 ?
O8B Mg5 C18B 27.3(3) 2_656 2_656 ?
O6B Mg5 C18B 149.2(3) . 2_656 ?
O5O Mg5 C18B 92.9(3) . 2_656 ?
O5I Mg5 C18B 87.4(4) . 2_656 ?
C11B Mg5 C18B 155.5(3) . 2_656 ?
C17B Mg5 C18B 28.8(3) 2_656 2_656 ?
O5B Mg5 C12B 56.4(2) . . ?
O7B Mg5 C12B 119.9(3) 2_656 . ?
O8B Mg5 C12B 157.3(3) 2_656 . ?
O6B Mg5 C12B 26.1(2) . . ?
O5O Mg5 C12B 87.3(3) . . ?
O5I Mg5 C12B 92.6(4) . . ?
C11B Mg5 C12B 29.1(2) . . ?
C17B Mg5 C12B 146.6(3) 2_656 . ?
C18B Mg5 C12B 175.3(3) 2_656 . ?
O11B Mg7 O5C 103.6(2) . . ?
O11B Mg7 O4C 173.3(3) . . ?
O5C Mg7 O4C 81.8(3) . . ?
O11B Mg7 O12B 82.7(3) . . ?
O5C Mg7 O12B 173.5(3) . . ?
O4C Mg7 O12B 92.0(2) . . ?
O11B Mg7 O7I 80.3(4) . . ?
O5C Mg7 O7I 93.2(3) . . ?
O4C Mg7 O7I 103.5(3) . . ?
O12B Mg7 O7I 86.5(3) . . ?
O11B Mg7 O7O 89.5(3) . . ?
O5C Mg7 O7O 91.8(4) . . ?
O4C Mg7 O7O 86.5(3) . . ?
O12B Mg7 O7O 89.6(4) . . ?
O7I Mg7 O7O 169.4(4) . . ?
O11B Mg7 C25B 27.9(3) . . ?
O5C Mg7 C25B 131.3(3) . . ?
O4C Mg7 C25B 146.8(3) . . ?
O12B Mg7 C25B 54.9(3) . . ?
O7I Mg7 C25B 78.0(3) . . ?
O7O Mg7 C25B 91.7(4) . . ?
O11B Mg7 C11C 129.4(3) . . ?
O5C Mg7 C11C 26.3(3) . . ?
O4C Mg7 C11C 55.7(3) . . ?
O12B Mg7 C11C 147.6(3) . . ?
O7I Mg7 C11C 101.2(3) . . ?
O7O Mg7 C11C 87.3(4) . . ?
C25B Mg7 C11C 157.4(2) . . ?
O11B Mg7 C26B 54.8(3) . . ?
O5C Mg7 C26B 158.1(3) . . ?
O4C Mg7 C26B 120.0(3) . . ?
O12B Mg7 C26B 28.0(3) . . ?
O7I Mg7 C26B 80.4(3) . . ?
O7O Mg7 C26B 91.5(4) . . ?
C25B Mg7 C26B 26.9(3) . . ?
C11C Mg7 C26B 175.6(3) . . ?
O11B Mg7 C10C 158.4(3) . . ?
O5C Mg7 C10C 55.9(3) . . ?
O4C Mg7 C10C 26.1(3) . . ?
O12B Mg7 C10C 118.0(3) . . ?
O7I Mg7 C10C 105.5(3) . . ?
O7O Mg7 C10C 85.0(3) . . ?
C25B Mg7 C10C 172.3(3) . . ?
C11C Mg7 C10C 29.6(3) . . ?
C26B Mg7 C10C 146.0(2) . . ?
O2B Mg1 O2A 102.8(3) . . ?
O2B Mg1 O1I 99.1(4) . . ?
O2A Mg1 O1I 90.2(4) . . ?
O2B Mg1 O3B 81.6(3) . . ?
O2A Mg1 O3B 169.0(3) . . ?
O1I Mg1 O3B 99.2(3) . . ?
O2B Mg1 O1A 167.6(3) . . ?
O2A Mg1 O1A 83.6(3) . . ?
O1I Mg1 O1A 91.4(4) . . ?
O3B Mg1 O1A 90.3(3) . . ?
O2B Mg1 O1O 83.1(5) . . ?
O2A Mg1 O1O 84.7(4) . . ?
O1I Mg1 O1O 174.8(5) . . ?
O3B Mg1 O1O 85.8(4) . . ?
O1A Mg1 O1O 87.1(5) . . ?
O2B Mg1 C4A 130.3(3) . . ?
O2A Mg1 C4A 28.3(3) . . ?
O1I Mg1 C4A 91.6(4) . . ?
O3B Mg1 C4A 144.3(3) . . ?
O1A Mg1 C4A 55.3(3) . . ?
O1O Mg1 C4A 83.4(4) . . ?
O2B Mg1 C4B 26.8(2) . . ?
O2A Mg1 C4B 128.5(3) . . ?
O1I Mg1 C4B 103.6(4) . . ?
O3B Mg1 C4B 54.9(3) . . ?
O1A Mg1 C4B 143.5(3) . . ?
O1O Mg1 C4B 80.5(4) . . ?
C4A Mg1 C4B 153.6(3) . . ?
O2B Mg1 C5B 55.5(3) . . ?
O2A Mg1 C5B 155.9(3) . . ?
O1I Mg1 C5B 102.9(4) . . ?
O3B Mg1 C5B 26.1(2) . . ?
O1A Mg1 C5B 115.8(3) . . ?
O1O Mg1 C5B 82.3(4) . . ?
C4A Mg1 C5B 163.6(3) . . ?
C4B Mg1 C5B 28.8(2) . . ?
O2B Mg1 C3A 156.8(3) . . ?
O2A Mg1 C3A 56.3(3) . . ?
O1I Mg1 C3A 91.7(4) . . ?
O3B Mg1 C3A 117.1(3) . . ?
O1A Mg1 C3A 27.3(2) . . ?
O1O Mg1 C3A 84.7(4) . . ?
C4A Mg1 C3A 28.0(3) . . ?
C4B Mg1 C3A 163.5(3) . . ?
C5B Mg1 C3A 141.6(3) . . ?
O5B Mg4 O11A 102.3(3) . . ?
O5B Mg4 O4B 82.6(3) . . ?
O11A Mg4 O4B 172.7(4) . . ?
O5B Mg4 O12A 174.3(3) . . ?
O11A Mg4 O12A 83.3(3) . . ?
O4B Mg4 O12A 91.7(3) . . ?
O5B Mg4 O4I 93.9(3) . . ?
O11A Mg4 O4I 83.2(4) . . ?
O4B Mg4 O4I 102.0(4) . . ?
O12A Mg4 O4I 86.9(3) . . ?
O5B Mg4 O4O 92.7(3) . . ?
O11A Mg4 O4O 87.7(3) . . ?
O4B Mg4 O4O 86.7(3) . . ?
O12A Mg4 O4O 87.2(3) . . ?
O4I Mg4 O4O 169.7(4) . . ?
O5B Mg4 C25A 129.6(3) . . ?
O11A Mg4 C25A 27.5(3) . . ?
O4B Mg4 C25A 147.8(3) . . ?
O12A Mg4 C25A 56.1(3) . . ?
O4I Mg4 C25A 80.0(4) . . ?
O4O Mg4 C25A 89.7(3) . . ?
O5B Mg4 C11B 26.9(3) . . ?
O11A Mg4 C11B 128.9(3) . . ?
O4B Mg4 C11B 55.7(3) . . ?
O12A Mg4 C11B 147.4(3) . . ?
O4I Mg4 C11B 100.1(3) . . ?
O4O Mg4 C11B 89.4(3) . . ?
C25A Mg4 C11B 156.4(3) . . ?
O5B Mg4 C26A 158.5(3) . . ?
O11A Mg4 C26A 56.2(3) . . ?
O4B Mg4 C26A 118.9(3) . . ?
O12A Mg4 C26A 27.2(3) . . ?
O4I Mg4 C26A 83.0(3) . . ?
O4O Mg4 C26A 87.9(3) . . ?
C25A Mg4 C26A 28.9(3) . . ?
C11B Mg4 C26A 174.1(3) . . ?
O5B Mg4 C10B 55.9(3) . . ?
O11A Mg4 C10B 156.9(3) . . ?
O4B Mg4 C10B 26.8(2) . . ?
O12A Mg4 C10B 118.4(3) . . ?
O4I Mg4 C10B 104.4(4) . . ?
O4O Mg4 C10B 85.9(3) . . ?
C25A Mg4 C10B 173.2(3) . . ?
C11B Mg4 C10B 29.0(3) . . ?
C26A Mg4 C10B 145.4(3) . . ?
O8B Mg12 O11A 99.0(3) . 2_656 ?
O8B Mg12 O9B 81.2(3) . . ?
O11A Mg12 O9B 179.7(4) 2_656 . ?
O8B Mg12 O10A 175.6(3) . 2_656 ?
O11A Mg12 O10A 84.2(3) 2_656 2_656 ?
O9B Mg12 O10A 95.5(3) . 2_656 ?
O8B Mg12 O12O 92.4(3) . . ?
O11A Mg12 O12O 92.5(4) 2_656 . ?
O9B Mg12 O12O 87.4(3) . . ?
O10A Mg12 O12O 90.3(3) 2_656 . ?
O8B Mg12 O12I 84.7(4) . . ?
O11A Mg12 O12I 90.4(5) 2_656 . ?
O9B Mg12 O12I 89.7(5) . . ?
O10A Mg12 O12I 92.4(4) 2_656 . ?
O12O Mg12 O12I 176.3(5) . . ?
O8B Mg12 C25A 125.8(3) . 2_656 ?
O11A Mg12 C25A 26.8(3) 2_656 2_656 ?
O9B Mg12 C25A 152.9(3) . 2_656 ?
O10A Mg12 C25A 57.4(3) 2_656 2_656 ?
O12O Mg12 C25A 93.1(3) . 2_656 ?
O12I Mg12 C25A 90.5(4) . 2_656 ?
O8B Mg12 C19B 54.4(3) . . ?
O11A Mg12 C19B 153.3(3) 2_656 . ?
O9B Mg12 C19B 27.0(2) . . ?
O10A Mg12 C19B 122.5(3) 2_656 . ?
O12O Mg12 C19B 86.6(3) . . ?
O12I Mg12 C19B 89.8(4) . . ?
C25A Mg12 C19B 179.7(3) 2_656 . ?
O8B Mg12 C18B 26.6(3) . . ?
O11A Mg12 C18B 125.7(3) 2_656 . ?
O9B Mg12 C18B 54.6(3) . . ?
O10A Mg12 C18B 150.1(3) 2_656 . ?
O12O Mg12 C18B 90.0(3) . . ?
O12I Mg12 C18B 86.3(4) . . ?
C25A Mg12 C18B 152.4(3) 2_656 . ?
C19B Mg12 C18B 27.8(3) . . ?
O8B Mg12 C24A 154.9(3) . 2_656 ?
O11A Mg12 C24A 55.9(3) 2_656 2_656 ?
O9B Mg12 C24A 123.8(3) . 2_656 ?
O10A Mg12 C24A 28.3(3) 2_656 2_656 ?
O12O Mg12 C24A 90.7(3) . 2_656 ?
O12I Mg12 C24A 92.9(4) . 2_656 ?
C25A Mg12 C24A 29.1(3) 2_656 2_656 ?
C19B Mg12 C24A 150.8(3) . 2_656 ?
C18B Mg12 C24A 178.3(3) . 2_656 ?
O2C Mg2 O1B 175.3(4) . . ?
O2C Mg2 O3C 82.5(3) . . ?
O1B Mg2 O3C 93.7(2) . . ?
O2C Mg2 O2B 101.1(3) . . ?
O1B Mg2 O2B 82.7(3) . . ?
O3C Mg2 O2B 176.4(3) . . ?
O2C Mg2 O2O 93.7(5) . . ?
O1B Mg2 O2O 83.6(4) . . ?
O3C Mg2 O2O 92.2(3) . . ?
O2B Mg2 O2O 87.9(4) . . ?
O2C Mg2 O2I 95.6(5) . . ?
O1B Mg2 O2I 87.4(4) . . ?
O3C Mg2 O2I 93.5(4) . . ?
O2B Mg2 O2I 85.9(4) . . ?
O2O Mg2 O2I 169.7(4) . . ?
O2C Mg2 C4C 27.3(3) . . ?
O1B Mg2 C4C 148.3(3) . . ?
O3C Mg2 C4C 55.7(3) . . ?
O2B Mg2 C4C 127.9(3) . . ?
O2O Mg2 C4C 89.2(4) . . ?
O2I Mg2 C4C 101.2(4) . . ?
O2C Mg2 C4B 128.1(3) . . ?
O1B Mg2 C4B 55.5(3) . . ?
O3C Mg2 C4B 149.0(3) . . ?
O2B Mg2 C4B 27.5(3) . . ?
O2O Mg2 C4B 81.8(3) . . ?
O2I Mg2 C4B 88.9(4) . . ?
C4C Mg2 C4B 153.4(3) . . ?
O2C Mg2 C3B 156.3(3) . . ?
O1B Mg2 C3B 27.0(3) . . ?
O3C Mg2 C3B 120.6(3) . . ?
O2B Mg2 C3B 55.9(3) . . ?
O2O Mg2 C3B 81.1(3) . . ?
O2I Mg2 C3B 88.5(4) . . ?
C4C Mg2 C3B 169.6(4) . . ?
C4B Mg2 C3B 28.5(3) . . ?
O2C Mg2 C5C 55.0(3) . . ?
O1B Mg2 C5C 120.9(3) . . ?
O3C Mg2 C5C 27.8(3) . . ?
O2B Mg2 C5C 155.8(3) . . ?
O2O Mg2 C5C 89.6(3) . . ?
O2I Mg2 C5C 99.4(4) . . ?
C4C Mg2 C5C 27.9(3) . . ?
C4B Mg2 C5C 170.9(3) . . ?
C3B Mg2 C5C 147.1(2) . . ?
O2A Mg3 O1C 172.6(4) . . ?
O2A Mg3 O2C 102.1(3) . . ?
O1C Mg3 O2C 83.7(3) . . ?
O2A Mg3 O3A 81.5(3) . . ?
O1C Mg3 O3A 92.5(3) . . ?
O2C Mg3 O3A 174.8(4) . . ?
O2A Mg3 O3O 86.2(4) . . ?
O1C Mg3 O3O 89.6(4) . . ?
O2C Mg3 O3O 86.1(5) . . ?
O3A Mg3 O3O 90.4(4) . . ?
O2A Mg3 O3I 95.8(4) . . ?
O1C Mg3 O3I 89.1(4) . . ?
O2C Mg3 O3I 86.7(5) . . ?
O3A Mg3 O3I 96.7(4) . . ?
O3O Mg3 O3I 172.8(4) . . ?
O2A Mg3 C4C 128.5(3) . . ?
O1C Mg3 C4C 56.8(3) . . ?
O2C Mg3 C4C 27.3(3) . . ?
O3A Mg3 C4C 148.3(3) . . ?
O3O Mg3 C4C 82.9(4) . . ?
O3I Mg3 C4C 90.5(4) . . ?
O2A Mg3 C3C 157.6(3) . . ?
O1C Mg3 C3C 27.3(3) . . ?
O2C Mg3 C3C 56.6(3) . . ?
O3A Mg3 C3C 119.4(3) . . ?
O3O Mg3 C3C 85.5(4) . . ?
O3I Mg3 C3C 90.1(3) . . ?
C4C Mg3 C3C 29.5(3) . . ?
O2A Mg3 C4A 26.2(2) . . ?
O1C Mg3 C4A 147.0(3) . . ?
O2C Mg3 C4A 127.6(3) . . ?
O3A Mg3 C4A 55.6(3) . . ?
O3O Mg3 C4A 83.4(3) . . ?
O3I Mg3 C4A 101.5(3) . . ?
C4C Mg3 C4A 152.2(3) . . ?
C3C Mg3 C4A 167.7(3) . . ?
O2A Mg3 C5A 55.3(2) . . ?
O1C Mg3 C5A 118.3(3) . . ?
O2C Mg3 C5A 156.5(3) . . ?
O3A Mg3 C5A 26.3(2) . . ?
O3O Mg3 C5A 85.9(3) . . ?
O3I Mg3 C5A 101.0(3) . . ?
C4C Mg3 C5A 167.7(4) . . ?
C3C Mg3 C5A 144.3(3) . . ?
C4A Mg3 C5A 29.3(2) . . ?
O5A Mg11 O11I 100.3(4) . . ?
O5A Mg11 O8C 96.8(3) . 2_656 ?
O11I Mg11 O8C 100.9(4) . 2_656 ?
O5A Mg11 O6A 81.0(3) . . ?
O11I Mg11 O6A 102.7(4) . . ?
O8C Mg11 O6A 156.4(3) 2_656 . ?
O5A Mg11 O7C 159.0(3) . 2_656 ?
O11I Mg11 O7C 100.3(4) . 2_656 ?
O8C Mg11 O7C 82.7(3) 2_656 2_656 ?
O6A Mg11 O7C 91.1(3) . 2_656 ?
O5A Mg11 C18C 123.4(3) . 2_656 ?
O11I Mg11 C18C 98.3(4) . 2_656 ?
O8C Mg11 C18C 26.9(2) 2_656 2_656 ?
O6A Mg11 C18C 144.2(3) . 2_656 ?
O7C Mg11 C18C 56.5(2) 2_656 2_656 ?
O5A Mg11 C11A 27.3(3) . . ?
O11I Mg11 C11A 100.6(4) . . ?
O8C Mg11 C11A 123.0(3) 2_656 . ?
O6A Mg11 C11A 54.0(3) . . ?
O7C Mg11 C11A 142.5(3) 2_656 . ?
C18C Mg11 C11A 148.1(3) 2_656 . ?
O5A Mg11 C12A 56.0(3) . . ?
O11I Mg11 C12A 100.9(4) . . ?
O8C Mg11 C12A 147.8(3) 2_656 . ?
O6A Mg11 C12A 25.4(3) . . ?
O7C Mg11 C12A 116.1(3) 2_656 . ?
C18C Mg11 C12A 160.6(3) 2_656 . ?
C11A Mg11 C12A 28.7(3) . . ?
O5C Mg8 O8A 100.0(3) . 2_656 ?
O5C Mg8 O7A 171.2(4) . 2_656 ?
O8A Mg8 O7A 83.0(3) 2_656 2_656 ?
O5C Mg8 O6C 82.2(3) . . ?
O8A Mg8 O6C 170.2(4) 2_656 . ?
O7A Mg8 O6C 93.6(3) 2_656 . ?
O5C Mg8 O8I 93.3(5) . . ?
O8A Mg8 O8I 94.7(5) 2_656 . ?
O7A Mg8 O8I 94.7(5) 2_656 . ?
O6C Mg8 O8I 94.7(5) . . ?
O5C Mg8 O8O 92.3(6) . . ?
O8A Mg8 O8O 81.1(6) 2_656 . ?
O7A Mg8 O8O 79.9(5) 2_656 . ?
O6C Mg8 O8O 89.3(6) . . ?
O8I Mg8 O8O 173.5(8) . . ?
O5C Mg8 C11C 27.2(2) . . ?
O8A Mg8 C11C 127.0(3) 2_656 . ?
O7A Mg8 C11C 148.0(3) 2_656 . ?
O6C Mg8 C11C 55.0(3) . . ?
O8I Mg8 C11C 93.5(5) . . ?
O8O Mg8 C11C 93.0(6) . . ?
O5C Mg8 C12C 55.9(3) . . ?
O8A Mg8 C12C 154.7(3) 2_656 . ?
O7A Mg8 C12C 119.8(3) 2_656 . ?
O6C Mg8 C12C 26.3(3) . . ?
O8I Mg8 C12C 94.4(5) . . ?
O8O Mg8 C12C 91.5(6) . . ?
C11C Mg8 C12C 28.6(3) . . ?
O5C Mg8 C18A 127.1(3) . 2_656 ?
O8A Mg8 C18A 27.2(2) 2_656 2_656 ?
O7A Mg8 C18A 55.8(2) 2_656 2_656 ?
O6C Mg8 C18A 148.7(3) . 2_656 ?
O8I Mg8 C18A 94.3(5) . 2_656 ?
O8O Mg8 C18A 79.6(6) . 2_656 ?
C11C Mg8 C18A 153.7(3) . 2_656 ?
C12C Mg8 C18A 170.6(3) . 2_656 ?
O5C Mg8 C17A 156.1(3) . 2_656 ?
O8A Mg8 C17A 57.1(2) 2_656 2_656 ?
O7A Mg8 C17A 25.9(2) 2_656 2_656 ?
O6C Mg8 C17A 119.2(3) . 2_656 ?
O8I Mg8 C17A 95.4(5) . 2_656 ?
O8O Mg8 C17A 78.2(6) . 2_656 ?
C11C Mg8 C17A 169.8(3) . 2_656 ?
C12C Mg8 C17A 145.0(3) . 2_656 ?
C18A Mg8 C17A 30.0(2) 2_656 2_656 ?
O9A Mg9 O8A 83.4(3) . . ?
O9A Mg9 O11B 176.6(3) . 2_656 ?
O8A Mg9 O11B 99.9(3) . 2_656 ?
O9A Mg9 O10B 94.2(3) . 2_656 ?
O8A Mg9 O10B 174.2(4) . 2_656 ?
O11B Mg9 O10B 82.5(3) 2_656 2_656 ?
O9A Mg9 O9O 91.7(4) . . ?
O8A Mg9 O9O 93.9(4) . . ?
O11B Mg9 O9O 89.2(4) 2_656 . ?
O10B Mg9 O9O 91.4(3) 2_656 . ?
O9A Mg9 O9I 91.6(4) . . ?
O8A Mg9 O9I 83.1(4) . . ?
O11B Mg9 O9I 87.7(4) 2_656 . ?
O10B Mg9 O9I 91.7(4) 2_656 . ?
O9O Mg9 O9I 175.3(4) . . ?
O9A Mg9 C18A 56.0(3) . . ?
O8A Mg9 C18A 27.7(3) . . ?
O11B Mg9 C18A 127.3(3) 2_656 . ?
O10B Mg9 C18A 150.1(3) 2_656 . ?
O9O Mg9 C18A 90.8(3) . . ?
O9I Mg9 C18A 88.2(4) . . ?
O9A Mg9 C19A 28.2(2) . . ?
O8A Mg9 C19A 55.4(2) . . ?
O11B Mg9 C19A 155.1(3) 2_656 . ?
O10B Mg9 C19A 122.4(3) 2_656 . ?
O9O Mg9 C19A 89.8(4) . . ?
O9I Mg9 C19A 91.5(4) . . ?
C18A Mg9 C19A 27.8(3) . . ?
O9A Mg9 C25B 150.0(3) . 2_656 ?
O8A Mg9 C25B 126.1(3) . 2_656 ?
O11B Mg9 C25B 26.6(2) 2_656 2_656 ?
O10B Mg9 C25B 56.0(3) 2_656 2_656 ?
O9O Mg9 C25B 91.4(4) . 2_656 ?
O9I Mg9 C25B 87.5(4) . 2_656 ?
C18A Mg9 C25B 153.7(3) . 2_656 ?
C19A Mg9 C25B 178.0(3) . 2_656 ?
O11C Mg10 O5A 101.1(3) . . ?
O11C Mg10 O4A 161.8(4) . . ?
O5A Mg10 O4A 82.9(3) . . ?
O11C Mg10 O12C 83.9(3) . . ?
O5A Mg10 O12C 167.1(4) . . ?
O4A Mg10 O12C 88.8(3) . . ?
O11C Mg10 O10I 84.4(4) . . ?
O5A Mg10 O10I 100.0(4) . . ?
O4A Mg10 O10I 112.6(4) . . ?
O12C Mg10 O10I 92.3(4) . . ?
O11C Mg10 C25C 27.9(3) . . ?
O5A Mg10 C25C 129.0(3) . . ?
O4A Mg10 C25C 144.0(3) . . ?
O12C Mg10 C25C 56.6(3) . . ?
O10I Mg10 C25C 81.1(4) . . ?
O11C Mg10 C26C 56.7(3) . . ?
O5A Mg10 C26C 157.1(3) . . ?
O4A Mg10 C26C 116.4(3) . . ?
O12C Mg10 C26C 27.7(3) . . ?
O10I Mg10 C26C 84.4(3) . . ?
C25C Mg10 C26C 29.0(3) . . ?
O11C Mg10 C11A 126.9(3) . . ?
O5A Mg10 C11A 27.4(3) . . ?
O4A Mg10 C11A 55.5(3) . . ?
O12C Mg10 C11A 143.2(3) . . ?
O10I Mg10 C11A 108.6(4) . . ?
C25C Mg10 C11A 154.0(4) . . ?
C26C Mg10 C11A 166.3(3) . . ?
O11C Mg10 C10A 152.7(3) . . ?
O5A Mg10 C10A 56.4(3) . . ?
O4A Mg10 C10A 26.6(3) . . ?
O12C Mg10 C10A 115.1(3) . . ?
O10I Mg10 C10A 112.7(3) . . ?
C25C Mg10 C10A 165.1(3) . . ?
C26C Mg10 C10A 142.2(3) . . ?
C11A Mg10 C10A 29.0(3) . . ?
O11C Mg10 Mg6 22.0(2) . 2_656 ?
O5A Mg10 Mg6 80.8(2) . 2_656 ?
O4A Mg10 Mg6 161.3(3) . 2_656 ?
O12C Mg10 Mg6 105.5(2) . 2_656 ?
O10I Mg10 Mg6 79.4(3) . 2_656 ?
C25C Mg10 Mg6 48.9(2) . 2_656 ?
C26C Mg10 Mg6 77.9(2) . 2_656 ?
C11A Mg10 Mg6 107.9(2) . 2_656 ?
C10A Mg10 Mg6 136.5(2) . 2_656 ?
C18C O8C Mg6 110.2(5) . . ?
C18C O8C Mg11 109.4(5) . 2_656 ?
Mg6 O8C Mg11 139.6(4) . 2_656 ?
C10A O4A Mg10 112.5(5) . . ?
C19B O9B Mg12 109.6(5) . . ?
C17A O7A Mg8 112.2(5) . 2_656 ?
C11C O5C Mg8 110.6(5) . . ?
C11C O5C Mg7 111.5(6) . . ?
Mg8 O5C Mg7 137.9(3) . . ?
C10C O4C Mg7 112.2(6) . . ?
C12A O6A Mg11 112.4(6) . . ?
C11B O5B Mg4 111.7(6) . . ?
C11B O5B Mg5 110.0(5) . . ?
Mg4 O5B Mg5 137.9(4) . . ?
C19C O9C Mg6 111.0(5) . . ?
C12C O6C Mg8 109.6(5) . . ?
C24C O10C Mg6 107.1(5) . 2_656 ?
C3A O1A Mg1 108.4(6) . . ?
C26C O12C Mg10 105.9(5) . . ?
C12B O6B Mg5 111.9(5) . . ?
C11A O5A Mg11 111.1(6) . . ?
C11A O5A Mg10 110.2(6) . . ?
Mg11 O5A Mg10 137.7(3) . . ?
C24A O10A Mg12 108.4(5) . 2_656 ?
C10B O4B Mg4 112.2(5) . . ?
C17B O7B Mg5 110.2(5) . 2_656 ?
C27C C28C C38C 111.8(6) . . ?
C27C C28C C2C 109.4(6) . . ?
C38C C28C C2C 110.7(7) . . ?
C27C C28C H28C 108.3 . . ?
C38C C28C H28C 108.3 . . ?
C2C C28C H28C 108.3 . . ?
C5C O3C Mg2 109.7(6) . . ?
C4S O5O Mg5 125.6(7) . . ?
C3C O1C Mg3 110.5(5) . . ?
C5A O3A Mg3 112.2(5) . . ?
C3B O1B Mg2 110.2(5) . . ?
C5B O3B Mg1 111.3(5) . . ?
C25A O11A Mg4 108.9(6) . . ?
C25A O11A Mg12 110.2(6) . 2_656 ?
Mg4 O11A Mg12 139.2(4) . 2_656 ?
C25C O11C Mg10 110.4(6) . . ?
C25C O11C Mg6 110.2(5) . 2_656 ?
Mg10 O11C Mg6 136.2(4) . 2_656 ?
C9A C10A O4A 126.7(9) . . ?
C9A C10A C11A 118.7(9) . . ?
O4A C10A C11A 114.5(8) . . ?
C9A C10A Mg10 167.7(7) . . ?
O4A C10A Mg10 40.9(4) . . ?
C11A C10A Mg10 73.6(5) . . ?
C20C C19C O9C 124.2(7) . . ?
C20C C19C C18C 122.5(8) . . ?
O9C C19C C18C 113.2(7) . . ?
C20C C19C Mg6 164.5(6) . . ?
O9C C19C Mg6 41.9(3) . . ?
C18C C19C Mg6 71.7(5) . . ?
C17C O7C Mg11 109.9(5) . 2_656 ?
C32C C14C C16C 113.4(7) . . ?
C32C C14C C13C 111.2(7) . . ?
C16C C14C C13C 107.4(7) . . ?
C32C C14C H14C 108.2 . . ?
C16C C14C H14C 108.2 . . ?
C13C C14C H14C 108.2 . . ?
C19A O9A Mg9 109.3(5) . . ?
C15C C20C C19C 118.3(8) . . ?
C15C C20C C21C 123.5(8) . . ?
C19C C20C C21C 118.2(8) . . ?
C24B C23B C22B 115.6(8) . . ?
C24B C23B C21B 123.2(8) . . ?
C22B C23B C21B 121.1(7) . . ?
C4B O2B Mg1 112.1(6) . . ?
C4B O2B Mg2 108.6(6) . . ?
Mg1 O2B Mg2 136.9(4) . . ?
C26B O12B Mg7 107.8(5) . . ?
C1C C2C C3C 119.8(8) . . ?
C1C C2C C28C 124.5(7) . . ?
C3C C2C C28C 115.5(8) . . ?
C10A C9A C8A 120.2(9) . . ?
C10A C9A C7A 117.5(8) . . ?
C8A C9A C7A 122.1(8) . . ?
C18B C19B O9B 120.0(8) . . ?
C18B C19B C20B 119.2(8) . . ?
O9B C19B C20B 120.7(8) . . ?
C18B C19B Mg12 77.0(6) . . ?
O9B C19B Mg12 43.4(4) . . ?
C20B C19B Mg12 163.8(6) . . ?
C2C C1C C6C 123.9(8) . . ?
C2C C1C H1C 118.1 . . ?
C6C C1C H1C 118.1 . . ?
C27B C22B C23B 123.4(8) . . ?
C27B C22B H22B 118.3 . . ?
C23B C22B H22B 118.3 . . ?
C18A O8A Mg9 108.8(6) . . ?
C18A O8A Mg8 109.9(6) . 2_656 ?
Mg9 O8A Mg8 141.3(3) . 2_656 ?
O6A C12A C13A 127.4(9) . . ?
O6A C12A C11A 115.8(8) . . ?
C13A C12A C11A 116.8(9) . . ?
O6A C12A Mg11 42.2(4) . . ?
C13A C12A Mg11 167.6(7) . . ?
C11A C12A Mg11 74.2(6) . . ?
C26A O12A Mg4 109.8(5) . . ?
O4C C10C C9C 125.2(9) . . ?
O4C C10C C11C 114.9(7) . . ?
C9C C10C C11C 119.9(8) . . ?
O4C C10C Mg7 41.6(4) . . ?
C9C C10C Mg7 166.3(7) . . ?
C11C C10C Mg7 73.5(4) . . ?
C4A O2A Mg3 114.0(6) . . ?
C4A O2A Mg1 107.0(6) . . ?
Mg3 O2A Mg1 137.6(3) . . ?
C24B O10B Mg9 110.4(5) . 2_656 ?
C18B O8B Mg12 111.7(6) . . ?
C18B O8B Mg5 108.7(6) . 2_656 ?
Mg12 O8B Mg5 139.6(4) . 2_656 ?
C9C C7C C6C 111.0(8) . . ?
C9C C7C C29C 112.9(8) . . ?
C6C C7C C29C 114.3(7) . . ?
C9C C7C H7C 105.9 . . ?
C6C C7C H7C 105.9 . . ?
C29C C7C H7C 105.9 . . ?
C12B C13B C8B 121.8(8) . . ?
C12B C13B C14B 119.3(7) . . ?
C8B C13B C14B 118.8(8) . . ?
C5C C6C C1C 113.9(8) . . ?
C5C C6C C7C 122.2(8) . . ?
C1C C6C C7C 123.9(8) . . ?
O8C C18C C17C 122.5(7) . . ?
O8C C18C C19C 121.6(7) . . ?
C17C C18C C19C 115.8(8) . . ?
O8C C18C Mg11 43.7(4) . 2_656 ?
C17C C18C Mg11 79.5(5) . 2_656 ?
C19C C18C Mg11 161.8(6) . 2_656 ?
O8C C18C Mg6 43.2(4) . . ?
C17C C18C Mg6 165.6(6) . . ?
C19C C18C Mg6 78.6(5) . . ?
Mg11 C18C Mg6 86.5(3) 2_656 . ?
C20B C15B C16B 122.8(7) . . ?
C20B C15B H15B 118.6 . . ?
C16B C15B H15B 118.6 . . ?
C20C C15C C16C 123.5(9) . . ?
C20C C15C H15C 118.3 . . ?
C16C C15C H15C 118.3 . . ?
C4A C3A O1A 116.1(9) . . ?
C4A C3A C2A 121.9(9) . . ?
O1A C3A C2A 121.7(8) . . ?
C4A C3A Mg1 71.9(6) . . ?
O1A C3A Mg1 44.2(5) . . ?
C2A C3A Mg1 165.0(7) . . ?
C29A C7A C6A 112.4(7) . . ?
C29A C7A C9A 113.8(7) . . ?
C6A C7A C9A 108.3(6) . . ?
C29A C7A H7A 107.4 . . ?
C6A C7A H7A 107.4 . . ?
C9A C7A H7A 107.4 . . ?
C1Q O3I Mg3 143.5(9) . . ?
C13B C8B C9B 119.8(8) . . ?
C13B C8B H8B 120.1 . . ?
C9B C8B H8B 120.1 . . ?
O12C C26C C25C 120.9(8) . . ?
O12C C26C C27C 120.2(8) . . ?
C25C C26C C27C 118.9(8) . . ?
O12C C26C Mg10 46.4(4) . . ?
C25C C26C Mg10 74.9(5) . . ?
C27C C26C Mg10 165.8(6) . . ?
C32B C14B C13B 116.6(8) . . ?
C32B C14B C16B 112.9(7) . . ?
C13B C14B C16B 110.3(6) . . ?
C32B C14B H14B 105.3 . . ?
C13B C14B H14B 105.3 . . ?
C16B C14B H14B 105.3 . . ?
C18A C19A C20A 123.2(7) . . ?
C18A C19A O9A 116.8(7) . . ?
C20A C19A O9A 120.0(7) . . ?
C18A C19A Mg9 74.5(5) . . ?
C20A C19A Mg9 161.2(6) . . ?
O9A C19A Mg9 42.5(4) . . ?
C15B C20B C19B 117.2(8) . . ?
C15B C20B C21B 121.2(8) . . ?
C19B C20B C21B 121.5(8) . . ?
C22C C27C C26C 115.2(8) . . ?
C22C C27C C28C 124.9(8) . . ?
C26C C27C C28C 119.8(8) . . ?
O5A C11A C12A 118.5(9) . . ?
O5A C11A C10A 119.8(8) . . ?
C12A C11A C10A 121.5(9) . . ?
O5A C11A Mg11 41.6(4) . . ?
C12A C11A Mg11 77.1(6) . . ?
C10A C11A Mg11 159.6(7) . . ?
O5A C11A Mg10 42.4(4) . . ?
C12A C11A Mg10 160.7(7) . . ?
C10A C11A Mg10 77.4(5) . . ?
Mg11 C11A Mg10 83.6(3) . . ?
O5C C11C C12C 119.5(8) . . ?
O5C C11C C10C 119.0(7) . . ?
C12C C11C C10C 121.5(7) . . ?
O5C C11C Mg8 42.2(4) . . ?
C12C C11C Mg8 77.4(6) . . ?
C10C C11C Mg8 160.7(6) . . ?
O5C C11C Mg7 42.2(4) . . ?
C12C C11C Mg7 161.5(7) . . ?
C10C C11C Mg7 76.9(5) . . ?
Mg8 C11C Mg7 84.4(2) . . ?
C27A C22A C23A 123.5(8) . . ?
C27A C22A H22A 118.3 . . ?
C23A C22A H22A 118.3 . . ?
C23A C21A C35A 112.9(9) . . ?
C23A C21A C20A 111.2(7) . . ?
C35A C21A C20A 112.9(8) . . ?
C23A C21A H21A 106.4 . . ?
C35A C21A H21A 106.4 . . ?
C20A C21A H21A 106.4 . . ?
C10C C9C C8C 116.6(8) . . ?
C10C C9C C7C 119.9(8) . . ?
C8C C9C C7C 123.1(7) . . ?
C25B O11B Mg7 109.2(6) . . ?
C25B O11B Mg9 112.4(5) . 2_656 ?
Mg7 O11B Mg9 136.2(4) . 2_656 ?
C17A C16A C15A 120.4(7) . . ?
C17A C16A C14A 118.6(7) . . ?
C15A C16A C14A 120.9(8) . . ?
C1A C6A C5A 118.6(8) . . ?
C1A C6A C7A 123.9(8) . . ?
C5A C6A C7A 117.0(7) . . ?
C10B C9B C8B 119.7(8) . . ?
C10B C9B C7B 118.4(8) . . ?
C8B C9B C7B 121.9(8) . . ?
O6B C12B C13B 126.5(8) . . ?
O6B C12B C11B 114.4(8) . . ?
C13B C12B C11B 119.0(8) . . ?
O6B C12B Mg5 42.0(4) . . ?
C13B C12B Mg5 166.9(6) . . ?
C11B C12B Mg5 72.6(5) . . ?
C33A C32A C14A 114.8(9) . . ?
C33A C32A H32A 108.6 . . ?
C14A C32A H32A 108.6 . . ?
C33A C32A H32B 108.6 . . ?
C14A C32A H32B 108.6 . . ?
H32A C32A H32B 107.6 . . ?
C12A C13A C8A 121.1(8) . . ?
C12A C13A C14A 119.2(9) . . ?
C8A C13A C14A 119.7(8) . . ?
C17B C16B C15B 118.2(8) . . ?
C17B C16B C14B 120.0(8) . . ?
C15B C16B C14B 121.8(7) . . ?
C4S N2S C6S 118.1(10) . . ?
C4S N2S C5S 124.2(9) . . ?
C6S N2S C5S 117.4(9) . . ?
C1W O7I Mg7 138.1(8) . . ?
C23B C24B O10B 122.4(8) . . ?
C23B C24B C25B 121.5(9) . . ?
O10B C24B C25B 116.1(7) . . ?
C4C O2C Mg2 109.8(7) . . ?
C4C O2C Mg3 108.8(7) . . ?
Mg2 O2C Mg3 138.6(4) . . ?
C34B C33B C32B 112.5(9) . . ?
C34B C33B H33A 109.1 . . ?
C32B C33B H33A 109.1 . . ?
C34B C33B H33B 109.1 . . ?
C32B C33B H33B 109.1 . . ?
H33A C33B H33B 107.8 . . ?
C1Q O10I Mg10 132.5(8) . . ?
C24C C25C O11C 120.6(8) . . ?
C24C C25C C26C 122.0(9) . . ?
O11C C25C C26C 117.2(8) . . ?
C24C C25C Mg10 158.6(7) . . ?
O11C C25C Mg10 41.7(4) . . ?
C26C C25C Mg10 76.1(6) . . ?
C24C C25C Mg6 78.6(6) . 2_656 ?
O11C C25C Mg6 42.0(4) . 2_656 ?
C26C C25C Mg6 158.6(7) . 2_656 ?
Mg10 C25C Mg6 82.6(3) . 2_656 ?
C30A C29A C7A 113.7(9) . . ?
C30A C29A H29A 108.8 . . ?
C7A C29A H29A 108.8 . . ?
C30A C29A H29B 108.8 . . ?
C7A C29A H29B 108.8 . . ?
H29A C29A H29B 107.7 . . ?
C22A C23A C24A 115.9(8) . . ?
C22A C23A C21A 124.0(8) . . ?
C24A C23A C21A 119.8(8) . . ?
C1P O4I Mg4 143.1(10) . . ?
C17C C16C C15C 116.6(8) . . ?
C17C C16C C14C 119.9(8) . . ?
C15C C16C C14C 123.5(8) . . ?
O1C C3C C2C 124.4(8) . . ?
O1C C3C C4C 115.6(9) . . ?
C2C C3C C4C 120.0(10) . . ?
O1C C3C Mg3 42.3(4) . . ?
C2C C3C Mg3 166.6(7) . . ?
C4C C3C Mg3 73.4(6) . . ?
C20C C21C C23C 109.2(6) . . ?
C20C C21C C35C 114.2(7) . . ?
C23C C21C C35C 111.1(7) . . ?
C20C C21C H21C 107.3 . . ?
C23C C21C H21C 107.3 . . ?
C35C C21C H21C 107.3 . . ?
O3A C5A C6A 124.8(7) . . ?
O3A C5A C4A 115.5(7) . . ?
C6A C5A C4A 119.7(7) . . ?
O3A C5A Mg3 41.4(4) . . ?
C6A C5A Mg3 165.8(6) . . ?
C4A C5A Mg3 74.2(5) . . ?
O5B C11B C10B 119.8(8) . . ?
O5B C11B C12B 120.9(8) . . ?
C10B C11B C12B 119.3(8) . . ?
O5B C11B Mg4 41.4(4) . . ?
C10B C11B Mg4 78.4(5) . . ?
C12B C11B Mg4 162.2(7) . . ?
O5B C11B Mg5 42.7(4) . . ?
C10B C11B Mg5 161.9(7) . . ?
C12B C11B Mg5 78.2(5) . . ?
Mg4 C11B Mg5 84.0(3) . . ?
O3B C5B C6B 123.0(7) . . ?
O3B C5B C4B 117.0(7) . . ?
C6B C5B C4B 119.9(8) . . ?
O3B C5B Mg1 42.6(4) . . ?
C6B C5B Mg1 165.6(7) . . ?
C4B C5B Mg1 74.4(5) . . ?
C3A C2A C1A 116.8(8) . . ?
C3A C2A C28A 121.5(8) . . ?
C1A C2A C28A 121.7(8) . . ?
C9B C10B O4B 126.3(8) . . ?
C9B C10B C11B 120.1(8) . . ?
O4B C10B C11B 113.3(8) . . ?
C9B C10B Mg4 167.2(6) . . ?
O4B C10B Mg4 40.9(4) . . ?
C11B C10B Mg4 72.6(5) . . ?
C22B C27B C26B 116.6(8) . . ?
C22B C27B C28B 121.7(7) . . ?
C26B C27B C28B 121.7(7) . . ?
C25C C24C O10C 118.7(8) . . ?
C25C C24C C23C 122.4(9) . . ?
O10C C24C C23C 118.9(8) . . ?
C25C C24C Mg6 74.0(6) . 2_656 ?
O10C C24C Mg6 44.6(4) . 2_656 ?
C23C C24C Mg6 163.5(7) . 2_656 ?
C14C C32C C33C 115.2(8) . . ?
C14C C32C H32C 108.5 . . ?
C33C C32C H32C 108.5 . . ?
C14C C32C H32D 108.5 . . ?
C33C C32C H32D 108.5 . . ?
H32C C32C H32D 107.5 . . ?
O6C C12C C11C 118.1(7) . . ?
O6C C12C C13C 123.8(7) . . ?
C11C C12C C13C 118.1(8) . . ?
O6C C12C Mg8 44.1(4) . . ?
C11C C12C Mg8 74.0(5) . . ?
C13C C12C Mg8 167.5(6) . . ?
C4C C5C C6C 126.0(9) . . ?
C4C C5C O3C 113.8(9) . . ?
C6C C5C O3C 120.0(9) . . ?
C4C C5C Mg2 71.4(6) . . ?
C6C C5C Mg2 162.5(7) . . ?
O3C C5C Mg2 42.5(4) . . ?
C27C C22C C23C 127.2(8) . . ?
C27C C22C H22C 116.4 . . ?
C23C C22C H22C 116.4 . . ?
C16A C15A C20A 122.9(7) . . ?
C16A C15A H15A 118.5 . . ?
C20A C15A H15A 118.5 . . ?
O2C C4C C5C 122.8(9) . . ?
O2C C4C C3C 120.6(10) . . ?
C5C C4C C3C 116.4(9) . . ?
O2C C4C Mg2 42.9(5) . . ?
C5C C4C Mg2 80.6(6) . . ?
C3C C4C Mg2 162.9(8) . . ?
O2C C4C Mg3 44.0(5) . . ?
C5C C4C Mg3 166.5(7) . . ?
C3C C4C Mg3 77.1(6) . . ?
Mg2 C4C Mg3 85.9(3) . . ?
O1B C3B C4B 118.0(7) . . ?
O1B C3B C2B 124.8(8) . . ?
C4B C3B C2B 117.1(8) . . ?
O1B C3B Mg2 42.7(4) . . ?
C4B C3B Mg2 75.3(5) . . ?
C2B C3B Mg2 167.3(7) . . ?
C1P O1I Mg1 141.8(10) . . ?
C14B C32B C33B 114.2(8) . . ?
C14B C32B H32E 108.7 . . ?
C33B C32B H32E 108.7 . . ?
C14B C32B H32F 108.7 . . ?
C33B C32B H32F 108.7 . . ?
H32E C32B H32F 107.6 . . ?
C19A C20A C15A 115.6(7) . . ?
C19A C20A C21A 122.9(8) . . ?
C15A C20A C21A 121.5(8) . . ?
C39C C38C C28C 112.2(9) . . ?
C39C C38C H38A 109.2 . . ?
C28C C38C H38A 109.2 . . ?
C39C C38C H38B 109.2 . . ?
C28C C38C H38B 109.2 . . ?
H38A C38C H38B 107.9 . . ?
C3A C4A O2A 124.7(9) . . ?
C3A C4A C5A 119.4(7) . . ?
O2A C4A C5A 115.9(8) . . ?
C3A C4A Mg1 80.1(6) . . ?
O2A C4A Mg1 44.6(4) . . ?
C5A C4A Mg1 160.5(6) . . ?
C3A C4A Mg3 163.4(7) . . ?
O2A C4A Mg3 39.8(4) . . ?
C5A C4A Mg3 76.5(5) . . ?
Mg1 C4A Mg3 84.0(2) . . ?
C22C C23C C24C 113.8(8) . . ?
C22C C23C C21C 125.6(8) . . ?
C24C C23C C21C 120.6(8) . . ?
C16C C17C O7C 123.7(8) . . ?
C16C C17C C18C 123.0(8) . . ?
O7C C17C C18C 113.2(7) . . ?
C5W N1W C2W 105.4(13) . . ?
C5W N1W H1W1 110.7 . . ?
C2W N1W H1W1 110.7 . . ?
C5W N1W H1W2 110.7 . . ?
C2W N1W H1W2 110.7 . . ?
H1W1 N1W H1W2 108.8 . . ?
C30C C29C C7C 112.0(9) . . ?
C30C C29C H29C 109.2 . . ?
C7C C29C H29C 109.2 . . ?
C30C C29C H29D 109.2 . . ?
C7C C29C H29D 109.2 . . ?
H29C C29C H29D 107.9 . . ?
O11A C25A C26A 120.5(8) . . ?
O11A C25A C24A 120.3(8) . . ?
C26A C25A C24A 119.2(8) . . ?
O11A C25A Mg4 43.6(4) . . ?
C26A C25A Mg4 77.3(5) . . ?
C24A C25A Mg4 163.2(7) . . ?
O11A C25A Mg12 42.9(4) . 2_656 ?
C26A C25A Mg12 163.3(7) . 2_656 ?
C24A C25A Mg12 77.5(5) . 2_656 ?
Mg4 C25A Mg12 86.0(3) . 2_656 ?
C25A C24A O10A 116.5(7) . . ?
C25A C24A C23A 122.4(8) . . ?
O10A C24A C23A 121.1(8) . . ?
C25A C24A Mg12 73.4(5) . 2_656 ?
O10A C24A Mg12 43.2(4) . 2_656 ?
C23A C24A Mg12 164.1(7) . 2_656 ?
C13A C8A C9A 121.5(8) . . ?
C13A C8A H8A 119.3 . . ?
C9A C8A H8A 119.3 . . ?
C31C C30C C29C 108.0(19) . . ?
C31C C30C H30A 110.1 . . ?
C29C C30C H30A 110.1 . . ?
C31C C30C H30B 110.1 . . ?
C29C C30C H30B 110.1 . . ?
H30A C30C H30B 108.4 . . ?
C19A C18A O8A 121.0(8) . . ?
C19A C18A C17A 119.9(7) . . ?
O8A C18A C17A 119.0(8) . . ?
C19A C18A Mg9 77.7(5) . . ?
O8A C18A Mg9 43.5(4) . . ?
C17A C18A Mg9 162.0(6) . . ?
C19A C18A Mg8 163.4(6) . 2_656 ?
O8A C18A Mg8 42.9(4) . 2_656 ?
C17A C18A Mg8 76.3(5) . 2_656 ?
Mg9 C18A Mg8 86.5(2) . 2_656 ?
C6A C1A C2A 123.1(7) . . ?
C6A C1A H1A 118.5 . . ?
C2A C1A H1A 118.5 . . ?
C1W O2I Mg2 139.1(8) . . ?
C7B C29B C30B 113.0(8) . . ?
C7B C29B H29E 109.0 . . ?
C30B C29B H29E 109.0 . . ?
C7B C29B H29F 109.0 . . ?
C30B C29B H29F 109.0 . . ?
H29E C29B H29F 107.8 . . ?
O7A C17A C16A 126.3(7) . . ?
O7A C17A C18A 115.7(8) . . ?
C16A C17A C18A 117.9(7) . . ?
O7A C17A Mg8 42.0(4) . 2_656 ?
C16A C17A Mg8 168.3(6) . 2_656 ?
C18A C17A Mg8 73.7(5) . 2_656 ?
C5B C6B C1B 117.3(8) . . ?
C5B C6B C7B 119.7(8) . . ?
C1B C6B C7B 122.9(8) . . ?
C23B C21B C20B 110.1(7) . . ?
C23B C21B C35B 113.3(8) . . ?
C20B C21B C35B 113.2(7) . . ?
C23B C21B H21B 106.6 . . ?
C20B C21B H21B 106.6 . . ?
C35B C21B H21B 106.6 . . ?
C36B C35B C21B 113.3(8) . . ?
C36B C35B H35A 108.9 . . ?
C21B C35B H35A 108.9 . . ?
C36B C35B H35B 108.9 . . ?
C21B C35B H35B 108.9 . . ?
H35A C35B H35B 107.7 . . ?
C8C C13C C12C 119.7(7) . . ?
C8C C13C C14C 123.2(8) . . ?
C12C C13C C14C 117.1(8) . . ?
C19B C18B O8B 116.9(9) . . ?
C19B C18B C17B 123.6(8) . . ?
O8B C18B C17B 119.4(9) . . ?
C19B C18B Mg5 160.9(7) . 2_656 ?
O8B C18B Mg5 44.0(4) . 2_656 ?
C17B C18B Mg5 75.5(6) . 2_656 ?
C19B C18B Mg12 75.3(6) . . ?
O8B C18B Mg12 41.7(4) . . ?
C17B C18B Mg12 161.0(7) . . ?
Mg5 C18B Mg12 85.6(3) 2_656 . ?
C32A C14A C16A 114.0(7) . . ?
C32A C14A C13A 114.8(7) . . ?
C16A C14A C13A 110.4(7) . . ?
C32A C14A H14A 105.5 . . ?
C16A C14A H14A 105.5 . . ?
C13A C14A H14A 105.5 . . ?
C1B C2B C3B 119.9(9) . . ?
C1B C2B C28B 124.8(8) . . ?
C3B C2B C28B 115.0(8) . . ?
C38C C39C C40C 114.7(10) . . ?
C38C C39C H39A 108.6 . . ?
C40C C39C H39A 108.6 . . ?
C38C C39C H39B 108.6 . . ?
C40C C39C H39B 108.6 . . ?
H39A C39C H39B 107.6 . . ?
C36C C35C C21C 111.0(8) . . ?
C36C C35C H35C 109.4 . . ?
C21C C35C H35C 109.4 . . ?
C36C C35C H35D 109.4 . . ?
C21C C35C H35D 109.4 . . ?
H35C C35C H35D 108.0 . . ?
C39A C38A C28A 114.0(9) . . ?
C39A C38A H38C 108.7 . . ?
C28A C38A H38C 108.7 . . ?
C39A C38A H38D 108.7 . . ?
C28A C38A H38D 108.7 . . ?
H38C C38A H38D 107.6 . . ?
C13C C8C C9C 124.1(7) . . ?
C13C C8C H8C 118.0 . . ?
C9C C8C H8C 118.0 . . ?
C35B C36B C37B 110.2(9) . . ?
C35B C36B H36A 109.6 . . ?
C37B C36B H36A 109.6 . . ?
C35B C36B H36B 109.6 . . ?
C37B C36B H36B 109.6 . . ?
H36A C36B H36B 108.1 . . ?
C26B C25B O11B 121.2(8) . . ?
C26B C25B C24B 120.3(9) . . ?
O11B C25B C24B 118.4(8) . . ?
C26B C25B Mg7 78.5(5) . . ?
O11B C25B Mg7 42.8(4) . . ?
C24B C25B Mg7 159.8(7) . . ?
C26B C25B Mg9 160.9(7) . 2_656 ?
O11B C25B Mg9 41.0(4) . 2_656 ?
C24B C25B Mg9 77.5(5) . 2_656 ?
Mg7 C25B Mg9 83.1(3) . 2_656 ?
C3Q C4Q C5Q 107.0(13) . . ?
C3Q C4Q H4Q1 110.3 . . ?
C5Q C4Q H4Q1 110.3 . . ?
C3Q C4Q H4Q2 110.3 . . ?
C5Q C4Q H4Q2 110.3 . . ?
H4Q1 C4Q H4Q2 108.6 . . ?
C2B C1B C6B 123.0(8) . . ?
C2B C1B H1B 118.5 . . ?
C6B C1B H1B 118.5 . . ?
C2A C28A C27A 113.1(7) . . ?
C2A C28A C38A 114.2(7) . . ?
C27A C28A C38A 112.2(8) . . ?
C2A C28A H28A 105.5 . . ?
C27A C28A H28A 105.5 . . ?
C38A C28A H28A 105.5 . . ?
C39B C38B C28B 115.1(8) . . ?
C39B C38B H38E 108.5 . . ?
C28B C38B H38E 108.5 . . ?
C39B C38B H38F 108.5 . . ?
C28B C38B H38F 108.5 . . ?
H38E C38B H38F 107.5 . . ?
C22A C27A C26A 118.1(8) . . ?
C22A C27A C28A 122.9(8) . . ?
C26A C27A C28A 119.0(9) . . ?
O2B C4B C3B 119.6(8) . . ?
O2B C4B C5B 117.8(8) . . ?
C3B C4B C5B 122.5(8) . . ?
O2B C4B Mg2 43.9(4) . . ?
C3B C4B Mg2 76.2(5) . . ?
C5B C4B Mg2 160.3(6) . . ?
O2B C4B Mg1 41.2(4) . . ?
C3B C4B Mg1 160.3(6) . . ?
C5B C4B Mg1 76.8(5) . . ?
Mg2 C4B Mg1 84.2(2) . . ?
O7B C17B C16B 122.5(8) . . ?
O7B C17B C18B 118.4(8) . . ?
C16B C17B C18B 118.9(8) . . ?
O7B C17B Mg5 43.0(4) . 2_656 ?
C16B C17B Mg5 165.3(7) . 2_656 ?
C18B C17B Mg5 75.7(5) . 2_656 ?
C38B C28B C27B 113.3(8) . . ?
C38B C28B C2B 111.5(8) . . ?
C27B C28B C2B 110.1(7) . . ?
C38B C28B H28B 107.2 . . ?
C27B C28B H28B 107.2 . . ?
C2B C28B H28B 107.2 . . ?
C37A C36A C35A 115.4(13) . . ?
C37A C36A H36C 108.4 . . ?
C35A C36A H36C 108.4 . . ?
C37A C36A H36D 108.4 . . ?
C35A C36A H36D 108.4 . . ?
H36C C36A H36D 107.5 . . ?
C21A C35A C36A 114.7(10) . . ?
C21A C35A H35E 108.6 . . ?
C36A C35A H35E 108.6 . . ?
C21A C35A H35F 108.6 . . ?
C36A C35A H35F 108.6 . . ?
H35E C35A H35F 107.6 . . ?
O10I C1Q O3I 127.8(12) . . ?
O10I C1Q C2Q 113.0(10) . . ?
O3I C1Q C2Q 119.2(11) . . ?
C25B C26B O12B 118.7(8) . . ?
C25B C26B C27B 122.2(8) . . ?
O12B C26B C27B 119.1(8) . . ?
C25B C26B Mg7 74.6(5) . . ?
O12B C26B Mg7 44.2(4) . . ?
C27B C26B Mg7 163.1(7) . . ?
C3W C2W N1W 102.5(11) . . ?
C3W C2W C1W 115.2(11) . . ?
N1W C2W C1W 107.3(10) . . ?
C3W C2W H2W 110.5 . . ?
N1W C2W H2W 110.5 . . ?
C1W C2W H2W 110.5 . . ?
C6B C7B C29B 113.9(8) . . ?
C6B C7B C9B 109.8(7) . . ?
C29B C7B C9B 114.5(8) . . ?
C6B C7B H7B 106.0 . . ?
C29B C7B H7B 106.0 . . ?
C9B C7B H7B 106.0 . . ?
C30C C31C H31A 109.5 . . ?
C30C C31C H31B 109.5 . . ?
H31A C31C H31B 109.5 . . ?
C30C C31C H31C 109.5 . . ?
H31A C31C H31C 109.5 . . ?
H31B C31C H31C 109.5 . . ?
C32A C33A C34A 110.9(10) . . ?
C32A C33A H33C 109.5 . . ?
C34A C33A H33C 109.5 . . ?
C32A C33A H33D 109.5 . . ?
C34A C33A H33D 109.5 . . ?
H33C C33A H33D 108.0 . . ?
C4Q C5Q N1Q 105.1(14) . . ?
C4Q C5Q H5Q1 110.7 . . ?
N1Q C5Q H5Q1 110.7 . . ?
C4Q C5Q H5Q2 110.7 . . ?
N1Q C5Q H5Q2 110.7 . . ?
H5Q1 C5Q H5Q2 108.8 . . ?
C4P C5P N1P 105.8(12) . . ?
C4P C5P H5P1 110.6 . . ?
N1P C5P H5P1 110.6 . . ?
C4P C5P H5P2 110.6 . . ?
N1P C5P H5P2 110.6 . . ?
H5P1 C5P H5P2 108.7 . . ?
O5O C4S N2S 128.4(10) . . ?
C31B C30B C29B 119.9(16) . . ?
C31B C30B H30C 107.4 . . ?
C29B C30B H30C 107.4 . . ?
C31B C30B H30D 107.4 . . ?
C29B C30B H30D 107.4 . . ?
H30C C30B H30D 106.9 . . ?
C4Q C3Q C2Q 107.6(10) . . ?
C4Q C3Q H3Q1 110.2 . . ?
C2Q C3Q H3Q1 110.2 . . ?
C4Q C3Q H3Q2 110.2 . . ?
C2Q C3Q H3Q2 110.2 . . ?
H3Q1 C3Q H3Q2 108.5 . . ?
C36B C37B H37A 109.5 . . ?
C36B C37B H37B 109.5 . . ?
H37A C37B H37B 109.5 . . ?
C36B C37B H37C 109.5 . . ?
H37A C37B H37C 109.5 . . ?
H37B C37B H37C 109.5 . . ?
C33C C34C H34A 109.5 . . ?
C33C C34C H34B 109.5 . . ?
H34A C34C H34B 109.5 . . ?
C33C C34C H34C 109.5 . . ?
H34A C34C H34C 109.5 . . ?
H34B C34C H34C 109.5 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
O7I C1W O2I 124.5(16) . . ?
O7I C1W C2W 115.2(11) . . ?
O2I C1W C2W 120.1(14) . . ?
C34C C33C C32C 114.2(11) . . ?
C34C C33C H33E 108.7 . . ?
C32C C33C H33E 108.7 . . ?
C34C C33C H33F 108.7 . . ?
C32C C33C H33F 108.7 . . ?
H33E C33C H33F 107.6 . . ?
O12A C26A C25A 116.8(8) . . ?
O12A C26A C27A 122.2(8) . . ?
C25A C26A C27A 120.8(9) . . ?
O12A C26A Mg4 43.1(4) . . ?
C25A C26A Mg4 73.8(5) . . ?
C27A C26A Mg4 165.0(7) . . ?
C3P C4P C5P 111.9(19) . . ?
C3P C4P H4P1 109.2 . . ?
C5P C4P H4P1 109.2 . . ?
C3P C4P H4P2 109.2 . . ?
C5P C4P H4P2 109.2 . . ?
H4P1 C4P H4P2 107.9 . . ?
C2P N1P C5P 104.8(11) . . ?
C2P N1P H1P1 110.8 . . ?
C5P N1P H1P1 110.8 . . ?
C2P N1P H1P2 110.8 . . ?
C5P N1P H1P2 110.8 . . ?
H1P1 N1P H1P2 108.9 . . ?
C39C C40C H40A 109.5 . . ?
C39C C40C H40B 109.5 . . ?
H40A C40C H40B 109.5 . . ?
C39C C40C H40C 109.5 . . ?
H40A C40C H40C 109.5 . . ?
H40B C40C H40C 109.5 . . ?
N2S C6S H6S1 109.5 . . ?
N2S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
N2S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
C33A C34A H34G 109.5 . . ?
C33A C34A H34H 109.5 . . ?
H34G C34A H34H 109.5 . . ?
C33A C34A H34I 109.5 . . ?
H34G C34A H34I 109.5 . . ?
H34H C34A H34I 109.5 . . ?
C35C C36C C37C 111.7(11) . . ?
C35C C36C H36E 109.3 . . ?
C37C C36C H36E 109.3 . . ?
C35C C36C H36F 109.3 . . ?
C37C C36C H36F 109.3 . . ?
H36E C36C H36F 107.9 . . ?
O4I C1P O1I 124.9(14) . . ?
O4I C1P C2P 115.6(15) . . ?
O1I C1P C2P 119.5(13) . . ?
C5Q N1Q C2Q 111.1(12) . . ?
C5Q N1Q H1Q1 109.4 . . ?
C2Q N1Q H1Q1 109.4 . . ?
C5Q N1Q H1Q2 109.4 . . ?
C2Q N1Q H1Q2 109.4 . . ?
H1Q1 N1Q H1Q2 108.0 . . ?
C29A C30A C31A 111.8(13) . . ?
C29A C30A H30E 109.3 . . ?
C31A C30A H30E 109.3 . . ?
C29A C30A H30F 109.3 . . ?
C31A C30A H30F 109.3 . . ?
H30E C30A H30F 107.9 . . ?
C40A C39A C38A 115.7(15) . . ?
C40A C39A H39C 108.3 . . ?
C38A C39A H39C 108.3 . . ?
C40A C39A H39D 108.3 . . ?
C38A C39A H39D 108.3 . . ?
H39C C39A H39D 107.4 . . ?
N1Q C2Q C3Q 98.7(12) . . ?
N1Q C2Q C1Q 111.7(10) . . ?
C3Q C2Q C1Q 120.8(11) . . ?
N1Q C2Q H2Q 108.3 . . ?
C3Q C2Q H2Q 108.3 . . ?
C1Q C2Q H2Q 108.3 . . ?
C36A C37A H37D 109.5 . . ?
C36A C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
C36A C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C5W C4W C3W 99.0(14) . . ?
C5W C4W H4W1 112.0 . . ?
C3W C4W H4W1 112.0 . . ?
C5W C4W H4W2 112.0 . . ?
C3W C4W H4W2 112.0 . . ?
H4W1 C4W H4W2 109.7 . . ?
C36C C37C H37G 109.5 . . ?
C36C C37C H37H 109.5 . . ?
H37G C37C H37H 109.5 . . ?
C36C C37C H37I 109.5 . . ?
H37G C37C H37I 109.5 . . ?
H37H C37C H37I 109.5 . . ?
C30A C31A H31D 109.5 . . ?
C30A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C30A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C38B C39B C40B 114.4(11) . . ?
C38B C39B H39E 108.6 . . ?
C40B C39B H39E 108.6 . . ?
C38B C39B H39F 108.6 . . ?
C40B C39B H39F 108.6 . . ?
H39E C39B H39F 107.6 . . ?
C4W C5W N1W 108.8(15) . . ?
C4W C5W H5W1 109.9 . . ?
N1W C5W H5W1 109.9 . . ?
C4W C5W H5W2 109.9 . . ?
N1W C5W H5W2 109.9 . . ?
H5W1 C5W H5W2 108.3 . . ?
N2S C5S H5S1 109.5 . . ?
N2S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
N2S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
N1P C2P C1P 109.3(12) . . ?
N1P C2P C3P 102.1(12) . . ?
C1P C2P C3P 119.0(13) . . ?
N1P C2P H2P 108.6 . . ?
C1P C2P H2P 108.6 . . ?
C3P C2P H2P 108.6 . . ?
C2W C3W C4W 107.6(11) . . ?
C2W C3W H3W1 110.2 . . ?
C4W C3W H3W1 110.2 . . ?
C2W C3W H3W2 110.2 . . ?
C4W C3W H3W2 110.2 . . ?
H3W1 C3W H3W2 108.5 . . ?
C39A C40A H40D 109.5 . . ?
C39A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C30B C31B H31G 109.5 . . ?
C30B C31B H31H 109.5 . . ?
H31G C31B H31H 109.5 . . ?
C30B C31B H31I 109.5 . . ?
H31G C31B H31I 109.5 . . ?
H31H C31B H31I 109.5 . . ?
C4P C3P C2P 102.5(14) . . ?
C4P C3P H3P1 111.3 . . ?
C2P C3P H3P1 111.3 . . ?
C4P C3P H3P2 111.3 . . ?
C2P C3P H3P2 111.3 . . ?
H3P1 C3P H3P2 109.2 . . ?
C39B C40B H40G 109.5 . . ?
C39B C40B H40H 109.5 . . ?
H40G C40B H40H 109.5 . . ?
C39B C40B H40I 109.5 . . ?
H40G C40B H40I 109.5 . . ?
H40H C40B H40I 109.5 . . ?

loop_
_geom_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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg10 O4A C10A C9A -179.7(7) . . . . ?
Mg10 O4A C10A C11A 3.3(9) . . . . ?
Mg6 O9C C19C C20C -170.9(6) . . . . ?
Mg6 O9C C19C C18C 7.8(7) . . . . ?
O9C C19C C20C C15C -178.5(7) . . . . ?
C18C C19C C20C C15C 2.8(12) . . . . ?
Mg6 C19C C20C C15C 158.3(18) . . . . ?
O9C C19C C20C C21C 1.1(11) . . . . ?
C18C C19C C20C C21C -177.5(7) . . . . ?
Mg6 C19C C20C C21C -22(3) . . . . ?
C27C C28C C2C C1C -89.5(10) . . . . ?
C38C C28C C2C C1C 34.1(11) . . . . ?
C27C C28C C2C C3C 86.2(9) . . . . ?
C38C C28C C2C C3C -150.1(8) . . . . ?
O4A C10A C9A C8A 179.1(7) . . . . ?
C11A C10A C9A C8A -4.0(12) . . . . ?
Mg10 C10A C9A C8A 178(100) . . . . ?
O4A C10A C9A C7A 2.9(12) . . . . ?
C11A C10A C9A C7A 179.8(7) . . . . ?
Mg10 C10A C9A C7A 2(3) . . . . ?
Mg12 O9B C19B C18B 8.5(10) . . . . ?
Mg12 O9B C19B C20B -176.6(6) . . . . ?
C3C C2C C1C C6C 1.9(14) . . . . ?
C28C C2C C1C C6C 177.5(8) . . . . ?
C24B C23B C22B C27B -0.1(14) . . . . ?
C21B C23B C22B C27B 176.8(8) . . . . ?
Mg11 O6A C12A C13A 171.0(7) . . . . ?
Mg11 O6A C12A C11A -9.4(9) . . . . ?
Mg7 O4C C10C C9C 174.9(8) . . . . ?
Mg7 O4C C10C C11C -5.8(10) . . . . ?
C2C C1C C6C C5C -0.2(14) . . . . ?
C2C C1C C6C C7C -179.3(9) . . . . ?
C9C C7C C6C C5C -85.5(11) . . . . ?
C29C C7C C6C C5C 145.4(9) . . . . ?
C9C C7C C6C C1C 93.6(10) . . . . ?
C29C C7C C6C C1C -35.6(13) . . . . ?
Mg6 O8C C18C C17C 177.4(6) . . . . ?
Mg11 O8C C18C C17C -10.8(10) 2_656 . . . ?
Mg6 O8C C18C C19C -5.7(9) . . . . ?
Mg11 O8C C18C C19C 166.1(6) 2_656 . . . ?
Mg6 O8C C18C Mg11 -171.8(7) . . . 2_656 ?
Mg11 O8C C18C Mg6 171.8(7) 2_656 . . . ?
C20C C19C C18C O8C 177.3(7) . . . . ?
O9C C19C C18C O8C -1.5(10) . . . . ?
Mg6 C19C C18C O8C 4.0(6) . . . . ?
C20C C19C C18C C17C -5.7(11) . . . . ?
O9C C19C C18C C17C 175.6(6) . . . . ?
Mg6 C19C C18C C17C -178.9(7) . . . . ?
C20C C19C C18C Mg11 -150.7(15) . . . 2_656 ?
O9C C19C C18C Mg11 30(2) . . . 2_656 ?
Mg6 C19C C18C Mg11 36.0(17) . . . 2_656 ?
C20C C19C C18C Mg6 173.3(7) . . . . ?
O9C C19C C18C Mg6 -5.5(5) . . . . ?
C19C C20C C15C C16C -0.7(13) . . . . ?
C21C C20C C15C C16C 179.7(7) . . . . ?
Mg1 O1A C3A C4A 0.1(11) . . . . ?
Mg1 O1A C3A C2A -173.4(8) . . . . ?
C10A C9A C7A C29A -145.6(8) . . . . ?
C8A C9A C7A C29A 38.3(11) . . . . ?
C10A C9A C7A C6A 88.7(9) . . . . ?
C8A C9A C7A C6A -87.5(9) . . . . ?
C12B C13B C8B C9B -4.7(12) . . . . ?
C14B C13B C8B C9B 179.6(7) . . . . ?
Mg10 O12C C26C C25C -8.5(10) . . . . ?
Mg10 O12C C26C C27C 174.3(7) . . . . ?
C12B C13B C14B C32B 143.7(8) . . . . ?
C8B C13B C14B C32B -40.5(11) . . . . ?
C12B C13B C14B C16B -85.9(9) . . . . ?
C8B C13B C14B C16B 89.9(9) . . . . ?
Mg9 O9A C19A C18A 6.5(11) . . . . ?
Mg9 O9A C19A C20A -171.0(8) . . . . ?
C16B C15B C20B C19B 4.3(11) . . . . ?
C16B C15B C20B C21B -178.6(7) . . . . ?
C18B C19B C20B C15B -3.4(12) . . . . ?
O9B C19B C20B C15B -178.3(7) . . . . ?
Mg12 C19B C20B C15B 173.3(17) . . . . ?
C18B C19B C20B C21B 179.5(8) . . . . ?
O9B C19B C20B C21B 4.6(12) . . . . ?
Mg12 C19B C20B C21B -4(3) . . . . ?
O12C C26C C27C C22C -176.9(8) . . . . ?
C25C C26C C27C C22C 5.9(12) . . . . ?
Mg10 C26C C27C C22C -160(2) . . . . ?
O12C C26C C27C C28C -0.7(12) . . . . ?
C25C C26C C27C C28C -177.9(8) . . . . ?
Mg10 C26C C27C C28C 16(3) . . . . ?
C38C C28C C27C C22C -38.9(12) . . . . ?
C2C C28C C27C C22C 84.1(9) . . . . ?
C38C C28C C27C C26C 145.3(8) . . . . ?
C2C C28C C27C C26C -91.8(9) . . . . ?
Mg11 O5A C11A C12A 6.2(10) . . . . ?
Mg10 O5A C11A C12A 176.8(6) . . . . ?
Mg11 O5A C11A C10A -169.1(6) . . . . ?
Mg10 O5A C11A C10A 1.4(10) . . . . ?
Mg10 O5A C11A Mg11 170.6(7) . . . . ?
Mg11 O5A C11A Mg10 -170.6(7) . . . . ?
O6A C12A C11A O5A 2.3(12) . . . . ?
C13A C12A C11A O5A -178.0(7) . . . . ?
Mg11 C12A C11A O5A -4.2(7) . . . . ?
O6A C12A C11A C10A 177.5(7) . . . . ?
C13A C12A C11A C10A -2.8(13) . . . . ?
Mg11 C12A C11A C10A 171.0(9) . . . . ?
O6A C12A C11A Mg11 6.5(6) . . . . ?
C13A C12A C11A Mg11 -173.8(7) . . . . ?
O6A C12A C11A Mg10 9(2) . . . . ?
C13A C12A C11A Mg10 -171.4(16) . . . . ?
Mg11 C12A C11A Mg10 2.4(19) . . . . ?
C9A C10A C11A O5A 179.5(8) . . . . ?
O4A C10A C11A O5A -3.3(11) . . . . ?
Mg10 C10A C11A O5A -1.0(7) . . . . ?
C9A C10A C11A C12A 4.3(13) . . . . ?
O4A C10A C11A C12A -178.4(7) . . . . ?
Mg10 C10A C11A C12A -176.2(9) . . . . ?
C9A C10A C11A Mg11 158.4(14) . . . . ?
O4A C10A C11A Mg11 -24(2) . . . . ?
Mg10 C10A C11A Mg11 -22.0(17) . . . . ?
C9A C10A C11A Mg10 -179.5(8) . . . . ?
O4A C10A C11A Mg10 -2.3(6) . . . . ?
Mg8 O5C C11C C12C 3.4(12) . . . . ?
Mg7 O5C C11C C12C -176.9(7) . . . . ?
Mg8 O5C C11C C10C -175.0(7) . . . . ?
Mg7 O5C C11C C10C 4.6(11) . . . . ?
Mg7 O5C C11C Mg8 179.7(9) . . . . ?
Mg8 O5C C11C Mg7 -179.7(9) . . . . ?
O4C C10C C11C O5C 0.8(13) . . . . ?
C9C C10C C11C O5C -179.9(8) . . . . ?
Mg7 C10C C11C O5C -3.2(8) . . . . ?
O4C C10C C11C C12C -177.6(9) . . . . ?
C9C C10C C11C C12C 1.7(15) . . . . ?
Mg7 C10C C11C C12C 178.4(10) . . . . ?
O4C C10C C11C Mg8 -9(3) . . . . ?
C9C C10C C11C Mg8 170.0(16) . . . . ?
Mg7 C10C C11C Mg8 -13(2) . . . . ?
O4C C10C C11C Mg7 4.0(7) . . . . ?
C9C C10C C11C Mg7 -176.7(9) . . . . ?
O4C C10C C9C C8C 176.2(8) . . . . ?
C11C C10C C9C C8C -3.0(13) . . . . ?
Mg7 C10C C9C C8C -170(2) . . . . ?
O4C C10C C9C C7C 3.6(14) . . . . ?
C11C C10C C9C C7C -175.6(8) . . . . ?
Mg7 C10C C9C C7C 18(3) . . . . ?
C6C C7C C9C C10C 85.8(10) . . . . ?
C29C C7C C9C C10C -144.3(9) . . . . ?
C6C C7C C9C C8C -86.3(10) . . . . ?
C29C C7C C9C C8C 43.5(12) . . . . ?
C29A C7A C6A C1A -38.9(12) . . . . ?
C9A C7A C6A C1A 87.6(10) . . . . ?
C29A C7A C6A C5A 150.1(8) . . . . ?
C9A C7A C6A C5A -83.4(10) . . . . ?
C13B C8B C9B C10B 0.7(12) . . . . ?
C13B C8B C9B C7B 178.9(7) . . . . ?
Mg5 O6B C12B C13B -171.5(7) . . . . ?
Mg5 O6B C12B C11B 5.6(8) . . . . ?
C8B C13B C12B O6B -177.8(7) . . . . ?
C14B C13B C12B O6B -2.2(12) . . . . ?
C8B C13B C12B C11B 5.2(12) . . . . ?
C14B C13B C12B C11B -179.1(7) . . . . ?
C8B C13B C12B Mg5 156(2) . . . . ?
C14B C13B C12B Mg5 -28(3) . . . . ?
O6A C12A C13A C8A -179.3(8) . . . . ?
C11A C12A C13A C8A 1.1(12) . . . . ?
Mg11 C12A C13A C8A -150(3) . . . . ?
O6A C12A C13A C14A -2.1(13) . . . . ?
C11A C12A C13A C14A 178.3(7) . . . . ?
Mg11 C12A C13A C14A 27(3) . . . . ?
C20B C15B C16B C17B -3.7(11) . . . . ?
C20B C15B C16B C14B 175.2(7) . . . . ?
C32B C14B C16B C17B -140.9(8) . . . . ?
C13B C14B C16B C17B 86.7(9) . . . . ?
C32B C14B C16B C15B 40.2(11) . . . . ?
C13B C14B C16B C15B -92.2(9) . . . . ?
C22B C23B C24B O10B 175.6(8) . . . . ?
C21B C23B C24B O10B -1.2(15) . . . . ?
C22B C23B C24B C25B -4.1(14) . . . . ?
C21B C23B C24B C25B 179.2(9) . . . . ?
Mg9 O10B C24B C23B 179.9(8) 2_656 . . . ?
Mg9 O10B C24B C25B -0.4(11) 2_656 . . . ?
Mg10 O11C C25C C24C -164.4(8) . . . . ?
Mg6 O11C C25C C24C -0.9(12) 2_656 . . . ?
Mg10 O11C C25C C26C 10.2(11) . . . . ?
Mg6 O11C C25C C26C 173.6(7) 2_656 . . . ?
Mg6 O11C C25C Mg10 163.4(8) 2_656 . . . ?
Mg10 O11C C25C Mg6 -163.4(8) . . . 2_656 ?
O12C C26C C25C C24C 173.9(9) . . . . ?
C27C C26C C25C C24C -8.9(15) . . . . ?
Mg10 C26C C25C C24C 167.5(10) . . . . ?
O12C C26C C25C O11C -0.5(14) . . . . ?
C27C C26C C25C O11C 176.7(8) . . . . ?
Mg10 C26C C25C O11C -6.9(7) . . . . ?
O12C C26C C25C Mg10 6.4(8) . . . . ?
C27C C26C C25C Mg10 -176.4(8) . . . . ?
O12C C26C C25C Mg6 11(3) . . . 2_656 ?
C27C C26C C25C Mg6 -171.5(15) . . . 2_656 ?
Mg10 C26C C25C Mg6 4.9(19) . . . 2_656 ?
C6A C7A C29A C30A -166.1(10) . . . . ?
C9A C7A C29A C30A 70.4(11) . . . . ?
C27A C22A C23A C24A 1.3(12) . . . . ?
C27A C22A C23A C21A 175.6(8) . . . . ?
C35A C21A C23A C22A 40.2(12) . . . . ?
C20A C21A C23A C22A -87.9(10) . . . . ?
C35A C21A C23A C24A -145.6(8) . . . . ?
C20A C21A C23A C24A 86.2(10) . . . . ?
C20C C15C C16C C17C 1.7(13) . . . . ?
C20C C15C C16C C14C 178.9(8) . . . . ?
C32C C14C C16C C17C -149.7(8) . . . . ?
C13C C14C C16C C17C 87.1(10) . . . . ?
C32C C14C C16C C15C 33.2(12) . . . . ?
C13C C14C C16C C15C -90.1(9) . . . . ?
Mg3 O1C C3C C2C -179.0(7) . . . . ?
Mg3 O1C C3C C4C -1.5(12) . . . . ?
C1C C2C C3C O1C 176.7(9) . . . . ?
C28C C2C C3C O1C 0.7(13) . . . . ?
C1C C2C C3C C4C -0.8(14) . . . . ?
C28C C2C C3C C4C -176.7(9) . . . . ?
C1C C2C C3C Mg3 174(3) . . . . ?
C28C C2C C3C Mg3 -2(3) . . . . ?
C15C C20C C21C C23C 91.3(9) . . . . ?
C19C C20C C21C C23C -88.4(9) . . . . ?
C15C C20C C21C C35C -33.7(11) . . . . ?
C19C C20C C21C C35C 146.6(8) . . . . ?
Mg3 O3A C5A C6A -175.5(7) . . . . ?
Mg3 O3A C5A C4A 3.4(9) . . . . ?
C1A C6A C5A O3A -176.2(8) . . . . ?
C7A C6A C5A O3A -4.7(13) . . . . ?
C1A C6A C5A C4A 4.9(13) . . . . ?
C7A C6A C5A C4A 176.4(7) . . . . ?
C1A C6A C5A Mg3 172(2) . . . . ?
C7A C6A C5A Mg3 -17(3) . . . . ?
Mg4 O5B C11B C10B 0.1(10) . . . . ?
Mg5 O5B C11B C10B 173.9(6) . . . . ?
Mg4 O5B C11B C12B -178.5(6) . . . . ?
Mg5 O5B C11B C12B -4.6(10) . . . . ?
Mg5 O5B C11B Mg4 173.9(7) . . . . ?
Mg4 O5B C11B Mg5 -173.9(7) . . . . ?
O6B C12B C11B O5B -0.7(11) . . . . ?
C13B C12B C11B O5B 176.6(7) . . . . ?
Mg5 C12B C11B O5B 3.2(7) . . . . ?
O6B C12B C11B C10B -179.3(7) . . . . ?
C13B C12B C11B C10B -2.0(12) . . . . ?
Mg5 C12B C11B C10B -175.4(8) . . . . ?
O6B C12B C11B Mg4 -4(2) . . . . ?
C13B C12B C11B Mg4 173.4(15) . . . . ?
Mg5 C12B C11B Mg4 0.0(18) . . . . ?
O6B C12B C11B Mg5 -3.9(6) . . . . ?
C13B C12B C11B Mg5 173.4(7) . . . . ?
Mg1 O3B C5B C6B 179.6(8) . . . . ?
Mg1 O3B C5B C4B 0.6(10) . . . . ?
C4A C3A C2A C1A 6.6(14) . . . . ?
O1A C3A C2A C1A 179.8(8) . . . . ?
Mg1 C3A C2A C1A 162(2) . . . . ?
C4A C3A C2A C28A -173.8(9) . . . . ?
O1A C3A C2A C28A -0.7(15) . . . . ?
Mg1 C3A C2A C28A -19(3) . . . . ?
C8B C9B C10B O4B 176.4(7) . . . . ?
C7B C9B C10B O4B -1.8(12) . . . . ?
C8B C9B C10B C11B 2.4(12) . . . . ?
C7B C9B C10B C11B -175.8(7) . . . . ?
C8B C9B C10B Mg4 -179(100) . . . . ?
C7B C9B C10B Mg4 3(3) . . . . ?
Mg4 O4B C10B C9B 178.5(7) . . . . ?
Mg4 O4B C10B C11B -7.2(8) . . . . ?
O5B C11B C10B C9B 179.6(7) . . . . ?
C12B C11B C10B C9B -1.8(12) . . . . ?
Mg4 C11B C10B C9B 179.6(8) . . . . ?
Mg5 C11B C10B C9B -167.1(15) . . . . ?
O5B C11B C10B O4B 4.9(11) . . . . ?
C12B C11B C10B O4B -176.5(7) . . . . ?
Mg4 C11B C10B O4B 4.9(6) . . . . ?
Mg5 C11B C10B O4B 18(2) . . . . ?
O5B C11B C10B Mg4 0.0(7) . . . . ?
C12B C11B C10B Mg4 178.6(8) . . . . ?
Mg5 C11B C10B Mg4 13.3(18) . . . . ?
C23B C22B C27B C26B 1.1(14) . . . . ?
C23B C22B C27B C28B -178.7(8) . . . . ?
O11C C25C C24C O10C 2.1(15) . . . . ?
C26C C25C C24C O10C -172.1(8) . . . . ?
Mg10 C25C C24C O10C -27(3) . . . . ?
Mg6 C25C C24C O10C 1.5(8) 2_656 . . . ?
O11C C25C C24C C23C -178.1(8) . . . . ?
C26C C25C C24C C23C 7.7(16) . . . . ?
Mg10 C25C C24C C23C 152.5(18) . . . . ?
Mg6 C25C C24C C23C -178.7(9) 2_656 . . . ?
O11C C25C C24C Mg6 0.6(8) . . . 2_656 ?
C26C C25C C24C Mg6 -173.6(10) . . . 2_656 ?
Mg10 C25C C24C Mg6 -29(2) . . . 2_656 ?
Mg6 O10C C24C C25C -2.0(10) 2_656 . . . ?
Mg6 O10C C24C C23C 178.1(6) 2_656 . . . ?
C16C C14C C32C C33C 171.0(8) . . . . ?
C13C C14C C32C C33C -67.9(11) . . . . ?
Mg8 O6C C12C C11C -1.2(11) . . . . ?
Mg8 O6C C12C C13C 175.8(7) . . . . ?
O5C C11C C12C O6C -1.5(14) . . . . ?
C10C C11C C12C O6C 176.9(9) . . . . ?
Mg8 C11C C12C O6C 0.8(8) . . . . ?
Mg7 C11C C12C O6C -8(3) . . . . ?
O5C C11C C12C C13C -178.7(8) . . . . ?
C10C C11C C12C C13C -0.2(14) . . . . ?
Mg8 C11C C12C C13C -176.3(8) . . . . ?
Mg7 C11C C12C C13C 174.7(17) . . . . ?
O5C C11C C12C Mg8 -2.4(8) . . . . ?
C10C C11C C12C Mg8 176.1(9) . . . . ?
Mg7 C11C C12C Mg8 -9(2) . . . . ?
C1C C6C C5C C4C -3.1(16) . . . . ?
C7C C6C C5C C4C 176.1(11) . . . . ?
C1C C6C C5C O3C -177.5(8) . . . . ?
C7C C6C C5C O3C 1.7(15) . . . . ?
C1C C6C C5C Mg2 -177(2) . . . . ?
C7C C6C C5C Mg2 3(3) . . . . ?
Mg2 O3C C5C C4C 4.5(12) . . . . ?
Mg2 O3C C5C C6C 179.6(8) . . . . ?
C26C C27C C22C C23C -1.9(13) . . . . ?
C28C C27C C22C C23C -177.9(8) . . . . ?
C17A C16A C15A C20A 0.8(12) . . . . ?
C14A C16A C15A C20A 177.1(8) . . . . ?
Mg2 O2C C4C C5C -12.3(17) . . . . ?
Mg3 O2C C4C C5C -176.8(11) . . . . ?
Mg2 O2C C4C C3C 174.3(10) . . . . ?
Mg3 O2C C4C C3C 9.8(16) . . . . ?
Mg3 O2C C4C Mg2 -164.5(12) . . . . ?
Mg2 O2C C4C Mg3 164.5(12) . . . . ?
C6C C5C C4C O2C -169.5(12) . . . . ?
O3C C5C C4C O2C 5.2(19) . . . . ?
Mg2 C5C C4C O2C 8.4(12) . . . . ?
C6C C5C C4C C3C 4.1(19) . . . . ?
O3C C5C C4C C3C 178.9(10) . . . . ?
Mg2 C5C C4C C3C -177.9(12) . . . . ?
C6C C5C C4C Mg2 -177.9(11) . . . . ?
O3C C5C C4C Mg2 -3.2(8) . . . . ?
C6C C5C C4C Mg3 -179(100) . . . . ?
O3C C5C C4C Mg3 -4(5) . . . . ?
Mg2 C5C C4C Mg3 -1(4) . . . . ?
O1C C3C C4C O2C -5.9(17) . . . . ?
C2C C3C C4C O2C 171.7(11) . . . . ?
Mg3 C3C C4C O2C -7.0(11) . . . . ?
O1C C3C C4C C5C -179.7(10) . . . . ?
C2C C3C C4C C5C -2.1(17) . . . . ?
Mg3 C3C C4C C5C 179.2(12) . . . . ?
O1C C3C C4C Mg2 7(4) . . . . ?
C2C C3C C4C Mg2 -175(3) . . . . ?
Mg3 C3C C4C Mg2 6(3) . . . . ?
O1C C3C C4C Mg3 1.0(8) . . . . ?
C2C C3C C4C Mg3 178.7(9) . . . . ?
Mg2 O1B C3B C4B -2.7(10) . . . . ?
Mg2 O1B C3B C2B 176.6(7) . . . . ?
C13B C14B C32B C33B -56.8(10) . . . . ?
C16B C14B C32B C33B 174.0(7) . . . . ?
C34B C33B C32B C14B 179.5(11) . . . . ?
C18A C19A C20A C15A 2.2(14) . . . . ?
O9A C19A C20A C15A 179.6(8) . . . . ?
Mg9 C19A C20A C15A 160.5(19) . . . . ?
C18A C19A C20A C21A -178.9(9) . . . . ?
O9A C19A C20A C21A -1.5(15) . . . . ?
Mg9 C19A C20A C21A -21(3) . . . . ?
C16A C15A C20A C19A -1.0(11) . . . . ?
C16A C15A C20A C21A -179.9(9) . . . . ?
C23A C21A C20A C19A -87.4(12) . . . . ?
C35A C21A C20A C19A 144.5(10) . . . . ?
C23A C21A C20A C15A 91.4(10) . . . . ?
C35A C21A C20A C15A -36.7(13) . . . . ?
C27C C28C C38C C39C -59.4(10) . . . . ?
C2C C28C C38C C39C 178.3(8) . . . . ?
O1A C3A C4A O2A -2.0(14) . . . . ?
C2A C3A C4A O2A 171.5(9) . . . . ?
Mg1 C3A C4A O2A -1.9(8) . . . . ?
O1A C3A C4A C5A 178.9(9) . . . . ?
C2A C3A C4A C5A -7.6(13) . . . . ?
Mg1 C3A C4A C5A 179.0(8) . . . . ?
O1A C3A C4A Mg1 -0.1(8) . . . . ?
C2A C3A C4A Mg1 173.4(10) . . . . ?
O1A C3A C4A Mg3 16(3) . . . . ?
C2A C3A C4A Mg3 -170.3(18) . . . . ?
Mg1 C3A C4A Mg3 16(2) . . . . ?
Mg3 O2A C4A C3A 172.0(8) . . . . ?
Mg1 O2A C4A C3A 2.6(11) . . . . ?
Mg3 O2A C4A C5A -8.8(10) . . . . ?
Mg1 O2A C4A C5A -178.2(6) . . . . ?
Mg3 O2A C4A Mg1 169.4(8) . . . . ?
Mg1 O2A C4A Mg3 -169.4(8) . . . . ?
O3A C5A C4A C3A -177.4(9) . . . . ?
C6A C5A C4A C3A 1.6(12) . . . . ?
Mg3 C5A C4A C3A -175.0(8) . . . . ?
O3A C5A C4A O2A 3.4(11) . . . . ?
C6A C5A C4A O2A -177.6(8) . . . . ?
Mg3 C5A C4A O2A 5.8(6) . . . . ?
O3A C5A C4A Mg1 0(2) . . . . ?
C6A C5A C4A Mg1 178.7(14) . . . . ?
Mg3 C5A C4A Mg1 2.0(18) . . . . ?
O3A C5A C4A Mg3 -2.4(7) . . . . ?
C6A C5A C4A Mg3 176.6(8) . . . . ?
C27C C22C C23C C24C 0.6(13) . . . . ?
C27C C22C C23C C21C 179.3(8) . . . . ?
C25C C24C C23C C22C -3.3(13) . . . . ?
O10C C24C C23C C22C 176.6(7) . . . . ?
Mg6 C24C C23C C22C -179(100) 2_656 . . . ?
C25C C24C C23C C21C 177.9(9) . . . . ?
O10C C24C C23C C21C -2.3(12) . . . . ?
Mg6 C24C C23C C21C 2(3) 2_656 . . . ?
C20C C21C C23C C22C -86.8(10) . . . . ?
C35C C21C C23C C22C 40.0(11) . . . . ?
C20C C21C C23C C24C 91.8(10) . . . . ?
C35C C21C C23C C24C -141.3(8) . . . . ?
C15C C16C C17C O7C 179.4(7) . . . . ?
C14C C16C C17C O7C 2.0(12) . . . . ?
C15C C16C C17C C18C -4.9(12) . . . . ?
C14C C16C C17C C18C 177.8(7) . . . . ?
Mg11 O7C C17C C16C -173.4(7) 2_656 . . . ?
Mg11 O7C C17C C18C 10.5(8) 2_656 . . . ?
O8C C18C C17C C16C -176.2(8) . . . . ?
C19C C18C C17C C16C 6.8(11) . . . . ?
Mg11 C18C C17C C16C 176.3(8) 2_656 . . . ?
Mg6 C18C C17C C16C -169.1(18) . . . . ?
O8C C18C C17C O7C 0.0(11) . . . . ?
C19C C18C C17C O7C -177.1(6) . . . . ?
Mg11 C18C C17C O7C -7.6(6) 2_656 . . . ?
Mg6 C18C C17C O7C 7(3) . . . . ?
C9C C7C C29C C30C 62.7(11) . . . . ?
C6C C7C C29C C30C -169.2(9) . . . . ?
Mg4 O11A C25A C26A 9.2(11) . . . . ?
Mg12 O11A C25A C26A 177.3(7) 2_656 . . . ?
Mg4 O11A C25A C24A -173.6(7) . . . . ?
Mg12 O11A C25A C24A -5.5(11) 2_656 . . . ?
Mg12 O11A C25A Mg4 168.1(8) 2_656 . . . ?
Mg4 O11A C25A Mg12 -168.1(8) . . . 2_656 ?
O11A C25A C24A O10A 7.3(12) . . . . ?
C26A C25A C24A O10A -175.4(8) . . . . ?
Mg4 C25A C24A O10A -8(3) . . . . ?
Mg12 C25A C24A O10A 3.5(6) 2_656 . . . ?
O11A C25A C24A C23A -174.0(8) . . . . ?
C26A C25A C24A C23A 3.3(13) . . . . ?
Mg4 C25A C24A C23A 170.7(17) . . . . ?
Mg12 C25A C24A C23A -177.8(8) 2_656 . . . ?
O11A C25A C24A Mg12 3.8(7) . . . 2_656 ?
C26A C25A C24A Mg12 -178.9(9) . . . 2_656 ?
Mg4 C25A C24A Mg12 -12(2) . . . 2_656 ?
Mg12 O10A C24A C25A -4.9(9) 2_656 . . . ?
Mg12 O10A C24A C23A 176.4(6) 2_656 . . . ?
C22A C23A C24A C25A -3.9(12) . . . . ?
C21A C23A C24A C25A -178.5(8) . . . . ?
C22A C23A C24A O10A 174.8(7) . . . . ?
C21A C23A C24A O10A 0.2(12) . . . . ?
C22A C23A C24A Mg12 -176.1(18) . . . 2_656 ?
C21A C23A C24A Mg12 9(3) . . . 2_656 ?
C12A C13A C8A C9A -0.9(13) . . . . ?
C14A C13A C8A C9A -178.1(7) . . . . ?
C10A C9A C8A C13A 2.4(12) . . . . ?
C7A C9A C8A C13A 178.4(7) . . . . ?
C7C C29C C30C C31C -178.2(19) . . . . ?
C20A C19A C18A O8A 176.9(9) . . . . ?
O9A C19A C18A O8A -0.6(14) . . . . ?
Mg9 C19A C18A O8A 4.0(8) . . . . ?
C20A C19A C18A C17A -3.1(14) . . . . ?
O9A C19A C18A C17A 179.4(9) . . . . ?
Mg9 C19A C18A C17A -176.0(8) . . . . ?
C20A C19A C18A Mg9 172.9(10) . . . . ?
O9A C19A C18A Mg9 -4.6(7) . . . . ?
C20A C19A C18A Mg8 -169.5(19) . . . 2_656 ?
O9A C19A C18A Mg8 13(3) . . . 2_656 ?
Mg9 C19A C18A Mg8 18(2) . . . 2_656 ?
Mg9 O8A C18A C19A -5.7(11) . . . . ?
Mg8 O8A C18A C19A 174.3(8) 2_656 . . . ?
Mg9 O8A C18A C17A 174.3(7) . . . . ?
Mg8 O8A C18A C17A -5.7(10) 2_656 . . . ?
Mg8 O8A C18A Mg9 180.0(7) 2_656 . . . ?
Mg9 O8A C18A Mg8 -180.0(7) . . . 2_656 ?
C5A C6A C1A C2A -5.9(12) . . . . ?
C7A C6A C1A C2A -176.8(8) . . . . ?
C3A C2A C1A C6A 0.3(11) . . . . ?
C28A C2A C1A C6A -179.2(9) . . . . ?
Mg8 O7A C17A C16A -178.9(8) 2_656 . . . ?
Mg8 O7A C17A C18A -1.2(10) 2_656 . . . ?
C15A C16A C17A O7A 176.1(8) . . . . ?
C14A C16A C17A O7A -0.3(14) . . . . ?
C15A C16A C17A C18A -1.6(13) . . . . ?
C14A C16A C17A C18A -178.0(8) . . . . ?
C15A C16A C17A Mg8 173(3) . . . 2_656 ?
C14A C16A C17A Mg8 -4(4) . . . 2_656 ?
C19A C18A C17A O7A -175.2(9) . . . . ?
O8A C18A C17A O7A 4.8(12) . . . . ?
Mg9 C18A C17A O7A 18(3) . . . . ?
Mg8 C18A C17A O7A 0.8(7) 2_656 . . . ?
C19A C18A C17A C16A 2.7(12) . . . . ?
O8A C18A C17A C16A -177.3(8) . . . . ?
Mg9 C18A C17A C16A -164.5(18) . . . . ?
Mg8 C18A C17A C16A 178.8(8) 2_656 . . . ?
C19A C18A C17A Mg8 -176.0(9) . . . 2_656 ?
O8A C18A C17A Mg8 4.0(7) . . . 2_656 ?
Mg9 C18A C17A Mg8 17(2) . . . 2_656 ?
O3B C5B C6B C1B 179.9(8) . . . . ?
C4B C5B C6B C1B -1.2(14) . . . . ?
Mg1 C5B C6B C1B -179(100) . . . . ?
O3B C5B C6B C7B -5.0(14) . . . . ?
C4B C5B C6B C7B 173.9(8) . . . . ?
Mg1 C5B C6B C7B -4(3) . . . . ?
C24B C23B C21B C20B 87.0(11) . . . . ?
C22B C23B C21B C20B -89.5(10) . . . . ?
C24B C23B C21B C35B -145.0(10) . . . . ?
C22B C23B C21B C35B 38.4(12) . . . . ?
C15B C20B C21B C23B 96.2(9) . . . . ?
C19B C20B C21B C23B -86.8(10) . . . . ?
C15B C20B C21B C35B -31.7(11) . . . . ?
C19B C20B C21B C35B 145.2(8) . . . . ?
C23B C21B C35B C36B 61.3(10) . . . . ?
C20B C21B C35B C36B -172.4(8) . . . . ?
O6C C12C C13C C8C -176.6(9) . . . . ?
C11C C12C C13C C8C 0.3(13) . . . . ?
Mg8 C12C C13C C8C -163(3) . . . . ?
O6C C12C C13C C14C 2.8(13) . . . . ?
C11C C12C C13C C14C 179.8(8) . . . . ?
Mg8 C12C C13C C14C 16(3) . . . . ?
C32C C14C C13C C8C -34.9(12) . . . . ?
C16C C14C C13C C8C 89.7(10) . . . . ?
C32C C14C C13C C12C 145.7(8) . . . . ?
C16C C14C C13C C12C -89.7(9) . . . . ?
O9B C19B C18B O8B -7.5(13) . . . . ?
C20B C19B C18B O8B 177.6(8) . . . . ?
Mg12 C19B C18B O8B -1.5(7) . . . . ?
O9B C19B C18B C17B 177.1(8) . . . . ?
C20B C19B C18B C17B 2.1(14) . . . . ?
Mg12 C19B C18B C17B -176.9(10) . . . . ?
O9B C19B C18B Mg5 -9(3) . . . 2_656 ?
C20B C19B C18B Mg5 176.3(17) . . . 2_656 ?
Mg12 C19B C18B Mg5 -3(2) . . . 2_656 ?
O9B C19B C18B Mg12 -6.0(7) . . . . ?
C20B C19B C18B Mg12 179.1(8) . . . . ?
Mg12 O8B C18B C19B 2.2(10) . . . . ?
Mg5 O8B C18B C19B -179.4(7) 2_656 . . . ?
Mg12 O8B C18B C17B 177.8(7) . . . . ?
Mg5 O8B C18B C17B -3.8(10) 2_656 . . . ?
Mg12 O8B C18B Mg5 -178.4(7) . . . 2_656 ?
Mg5 O8B C18B Mg12 178.4(7) 2_656 . . . ?
C33A C32A C14A C16A 59.3(11) . . . . ?
C33A C32A C14A C13A -171.8(8) . . . . ?
C17A C16A C14A C32A -144.6(9) . . . . ?
C15A C16A C14A C32A 39.0(12) . . . . ?
C17A C16A C14A C13A 84.4(10) . . . . ?
C15A C16A C14A C13A -92.1(9) . . . . ?
C12A C13A C14A C32A 144.3(8) . . . . ?
C8A C13A C14A C32A -38.5(11) . . . . ?
C12A C13A C14A C16A -85.1(9) . . . . ?
C8A C13A C14A C16A 92.1(9) . . . . ?
O1B C3B C2B C1B -178.8(8) . . . . ?
C4B C3B C2B C1B 0.5(13) . . . . ?
Mg2 C3B C2B C1B -168(3) . . . . ?
O1B C3B C2B C28B 6.8(13) . . . . ?
C4B C3B C2B C28B -173.9(8) . . . . ?
Mg2 C3B C2B C28B 17(3) . . . . ?
C28C C38C C39C C40C 175.4(10) . . . . ?
C20C C21C C35C C36C -173.1(9) . . . . ?
C23C C21C C35C C36C 62.9(11) . . . . ?
C12C C13C C8C C9C -1.9(14) . . . . ?
C14C C13C C8C C9C 178.7(8) . . . . ?
C10C C9C C8C C13C 3.3(14) . . . . ?
C7C C9C C8C C13C 175.6(9) . . . . ?
C21B C35B C36B C37B -178.4(9) . . . . ?
Mg7 O11B C25B C26B 4.9(13) . . . . ?
Mg9 O11B C25B C26B 171.0(9) 2_656 . . . ?
Mg7 O11B C25B C24B -170.6(8) . . . . ?
Mg9 O11B C25B C24B -4.4(12) 2_656 . . . ?
Mg9 O11B C25B Mg7 166.1(8) 2_656 . . . ?
Mg7 O11B C25B Mg9 -166.1(8) . . . 2_656 ?
C23B C24B C25B C26B 7.5(16) . . . . ?
O10B C24B C25B C26B -172.2(10) . . . . ?
C23B C24B C25B O11B -177.1(10) . . . . ?
O10B C24B C25B O11B 3.2(14) . . . . ?
C23B C24B C25B Mg7 164.1(17) . . . . ?
O10B C24B C25B Mg7 -16(3) . . . . ?
C23B C24B C25B Mg9 180.0(10) . . . 2_656 ?
O10B C24B C25B Mg9 0.3(8) . . . 2_656 ?
C3B C2B C1B C6B 3.0(13) . . . . ?
C28B C2B C1B C6B 176.8(8) . . . . ?
C5B C6B C1B C2B -2.6(13) . . . . ?
C7B C6B C1B C2B -177.6(8) . . . . ?
C3A C2A C28A C27A 88.1(11) . . . . ?
C1A C2A C28A C27A -92.4(9) . . . . ?
C3A C2A C28A C38A -142.0(9) . . . . ?
C1A C2A C28A C38A 37.5(12) . . . . ?
C39A C38A C28A C2A 65.0(11) . . . . ?
C39A C38A C28A C27A -164.6(9) . . . . ?
C23A C22A C27A C26A 1.8(12) . . . . ?
C23A C22A C27A C28A -175.3(7) . . . . ?
C2A C28A C27A C22A 88.6(10) . . . . ?
C38A C28A C27A C22A -42.4(11) . . . . ?
C2A C28A C27A C26A -88.5(9) . . . . ?
C38A C28A C27A C26A 140.6(8) . . . . ?
Mg1 O2B C4B C3B 174.1(7) . . . . ?
Mg2 O2B C4B C3B 8.9(11) . . . . ?
Mg1 O2B C4B C5B -5.4(11) . . . . ?
Mg2 O2B C4B C5B -170.6(7) . . . . ?
Mg1 O2B C4B Mg2 165.2(8) . . . . ?
Mg2 O2B C4B Mg1 -165.2(8) . . . . ?
O1B C3B C4B O2B -4.5(13) . . . . ?
C2B C3B C4B O2B 176.2(8) . . . . ?
Mg2 C3B C4B O2B -6.3(8) . . . . ?
O1B C3B C4B C5B 175.0(8) . . . . ?
C2B C3B C4B C5B -4.3(14) . . . . ?
Mg2 C3B C4B C5B 173.1(9) . . . . ?
O1B C3B C4B Mg2 1.9(7) . . . . ?
C2B C3B C4B Mg2 -177.4(8) . . . . ?
O1B C3B C4B Mg1 7(3) . . . . ?
C2B C3B C4B Mg1 -172.2(16) . . . . ?
Mg2 C3B C4B Mg1 5.2(19) . . . . ?
O3B C5B C4B O2B 3.2(13) . . . . ?
C6B C5B C4B O2B -175.8(9) . . . . ?
Mg1 C5B C4B O2B 3.6(7) . . . . ?
O3B C5B C4B C3B -176.2(8) . . . . ?
C6B C5B C4B C3B 4.7(15) . . . . ?
Mg1 C5B C4B C3B -175.8(9) . . . . ?
O3B C5B C4B Mg2 -16(3) . . . . ?
C6B C5B C4B Mg2 164.6(16) . . . . ?
Mg1 C5B C4B Mg2 -16(2) . . . . ?
O3B C5B C4B Mg1 -0.4(7) . . . . ?
C6B C5B C4B Mg1 -179.4(9) . . . . ?
Mg5 O7B C17B C16B 177.5(7) 2_656 . . . ?
Mg5 O7B C17B C18B -7.8(10) 2_656 . . . ?
C15B C16B C17B O7B 176.9(7) . . . . ?
C14B C16B C17B O7B -2.0(13) . . . . ?
C15B C16B C17B C18B 2.2(12) . . . . ?
C14B C16B C17B C18B -176.8(8) . . . . ?
C15B C16B C17B Mg5 -176(2) . . . 2_656 ?
C14B C16B C17B Mg5 5(3) . . . 2_656 ?
C19B C18B C17B O7B -176.5(8) . . . . ?
O8B C18B C17B O7B 8.2(13) . . . . ?
Mg5 C18B C17B O7B 5.4(7) 2_656 . . . ?
Mg12 C18B C17B O7B 13(3) . . . . ?
C19B C18B C17B C16B -1.5(14) . . . . ?
O8B C18B C17B C16B -176.9(8) . . . . ?
Mg5 C18B C17B C16B -179.6(8) 2_656 . . . ?
Mg12 C18B C17B C16B -172.4(16) . . . . ?
C19B C18B C17B Mg5 178.0(10) . . . 2_656 ?
O8B C18B C17B Mg5 2.7(8) . . . 2_656 ?
Mg12 C18B C17B Mg5 7(2) . . . 2_656 ?
C39B C38B C28B C27B -61.4(12) . . . . ?
C39B C38B C28B C2B 173.7(10) . . . . ?
C22B C27B C28B C38B -39.4(12) . . . . ?
C26B C27B C28B C38B 140.8(9) . . . . ?
C22B C27B C28B C2B 86.3(10) . . . . ?
C26B C27B C28B C2B -93.5(10) . . . . ?
C1B C2B C28B C38B 35.7(12) . . . . ?
C3B C2B C28B C38B -150.2(8) . . . . ?
C1B C2B C28B C27B -91.0(10) . . . . ?
C3B C2B C28B C27B 83.1(9) . . . . ?
C23A C21A C35A C36A 170.9(9) . . . . ?
C20A C21A C35A C36A -61.9(12) . . . . ?
C37A C36A C35A C21A -179.9(12) . . . . ?
Mg10 O10I C1Q O3I -44(2) . . . . ?
Mg10 O10I C1Q C2Q 134.6(10) . . . . ?
Mg3 O3I C1Q O10I 78(2) . . . . ?
Mg3 O3I C1Q C2Q -101.0(16) . . . . ?
O11B C25B C26B O12B -0.9(16) . . . . ?
C24B C25B C26B O12B 174.4(9) . . . . ?
Mg7 C25B C26B O12B 2.5(8) . . . . ?
Mg9 C25B C26B O12B 17(3) 2_656 . . . ?
O11B C25B C26B C27B 178.3(9) . . . . ?
C24B C25B C26B C27B -6.3(17) . . . . ?
Mg7 C25B C26B C27B -178.3(10) . . . . ?
Mg9 C25B C26B C27B -163.4(19) 2_656 . . . ?
O11B C25B C26B Mg7 -3.4(9) . . . . ?
C24B C25B C26B Mg7 172.0(11) . . . . ?
Mg9 C25B C26B Mg7 15(2) 2_656 . . . ?
Mg7 O12B C26B C25B -3.4(12) . . . . ?
Mg7 O12B C26B C27B 177.3(7) . . . . ?
C22B C27B C26B C25B 2.2(15) . . . . ?
C28B C27B C26B C25B -178.0(10) . . . . ?
C22B C27B C26B O12B -178.6(8) . . . . ?
C28B C27B C26B O12B 1.3(14) . . . . ?
C22B C27B C26B Mg7 -172(2) . . . . ?
C28B C27B C26B Mg7 8(3) . . . . ?
C5W N1W C2W C3W 19.1(17) . . . . ?
C5W N1W C2W C1W 140.8(12) . . . . ?
C5B C6B C7B C29B 147.9(9) . . . . ?
C1B C6B C7B C29B -37.2(12) . . . . ?
C5B C6B C7B C9B -82.3(11) . . . . ?
C1B C6B C7B C9B 92.6(10) . . . . ?
C30B C29B C7B C6B -173.3(9) . . . . ?
C30B C29B C7B C9B 59.3(12) . . . . ?
C10B C9B C7B C6B 90.5(10) . . . . ?
C8B C9B C7B C6B -87.6(10) . . . . ?
C10B C9B C7B C29B -140.0(8) . . . . ?
C8B C9B C7B C29B 41.9(11) . . . . ?
C14A C32A C33A C34A -179.1(9) . . . . ?
C3Q C4Q C5Q N1Q -18(2) . . . . ?
Mg5 O5O C4S N2S 161.7(9) . . . . ?
C6S N2S C4S O5O -8(2) . . . . ?
C5S N2S C4S O5O 179.4(11) . . . . ?
C7B C29B C30B C31B 66.9(19) . . . . ?
C5Q C4Q C3Q C2Q 32(2) . . . . ?
Mg7 O7I C1W O2I -51.7(19) . . . . ?
Mg7 O7I C1W C2W 134.2(11) . . . . ?
Mg2 O2I C1W O7I 83(2) . . . . ?
Mg2 O2I C1W C2W -103.6(15) . . . . ?
C3W C2W C1W O7I -68.2(17) . . . . ?
N1W C2W C1W O7I 178.4(10) . . . . ?
C3W C2W C1W O2I 117.5(15) . . . . ?
N1W C2W C1W O2I 4.1(15) . . . . ?
C14C C32C C33C C34C 175.6(11) . . . . ?
Mg4 O12A C26A C25A 1.1(9) . . . . ?
Mg4 O12A C26A C27A 176.6(7) . . . . ?
O11A C25A C26A O12A -7.3(13) . . . . ?
C24A C25A C26A O12A 175.5(8) . . . . ?
Mg4 C25A C26A O12A -0.8(7) . . . . ?
Mg12 C25A C26A O12A -1(3) 2_656 . . . ?
O11A C25A C26A C27A 177.2(8) . . . . ?
C24A C25A C26A C27A 0.0(13) . . . . ?
Mg4 C25A C26A C27A -176.3(8) . . . . ?
Mg12 C25A C26A C27A -176.3(19) 2_656 . . . ?
O11A C25A C26A Mg4 -6.5(8) . . . . ?
C24A C25A C26A Mg4 176.3(9) . . . . ?
Mg12 C25A C26A Mg4 0(2) 2_656 . . . ?
C22A C27A C26A O12A -177.7(7) . . . . ?
C28A C27A C26A O12A -0.5(12) . . . . ?
C22A C27A C26A C25A -2.4(13) . . . . ?
C28A C27A C26A C25A 174.7(8) . . . . ?
C22A C27A C26A Mg4 -169(2) . . . . ?
C28A C27A C26A Mg4 9(3) . . . . ?
N1P C5P C4P C3P -28(3) . . . . ?
C4P C5P N1P C2P 4.7(19) . . . . ?
C21C C35C C36C C37C 176.6(9) . . . . ?
Mg4 O4I C1P O1I -48(3) . . . . ?
Mg4 O4I C1P C2P 130.2(15) . . . . ?
Mg1 O1I C1P O4I 71(2) . . . . ?
Mg1 O1I C1P C2P -107.0(16) . . . . ?
C4Q C5Q N1Q C2Q -3(2) . . . . ?
C7A C29A C30A C31A 171.3(13) . . . . ?
C28A C38A C39A C40A -179.5(13) . . . . ?
C5Q N1Q C2Q C3Q 20.3(16) . . . . ?
C5Q N1Q C2Q C1Q 148.5(14) . . . . ?
C4Q C3Q C2Q N1Q -31.4(17) . . . . ?
C4Q C3Q C2Q C1Q -153.2(14) . . . . ?
O10I C1Q C2Q N1Q 177.2(12) . . . . ?
O3I C1Q C2Q N1Q -4.1(19) . . . . ?
O10I C1Q C2Q C3Q -67.6(17) . . . . ?
O3I C1Q C2Q C3Q 111.1(15) . . . . ?
C28B C38B C39B C40B -166.4(11) . . . . ?
C3W C4W C5W N1W -27(2) . . . . ?
C2W N1W C5W C4W 7(2) . . . . ?
C5P N1P C2P C1P 141.8(13) . . . . ?
C5P N1P C2P C3P 14.9(16) . . . . ?
O4I C1P C2P N1P 179.4(13) . . . . ?
O1I C1P C2P N1P -3(2) . . . . ?
O4I C1P C2P C3P -64(2) . . . . ?
O1I C1P C2P C3P 113.9(17) . . . . ?
N1W C2W C3W C4W -38(2) . . . . ?
C1W C2W C3W C4W -154.0(15) . . . . ?
C5W C4W C3W C2W 41(2) . . . . ?
C5P C4P C3P C2P 37(3) . . . . ?
N1P C2P C3P C4P -31(2) . . . . ?
C1P C2P C3P C4P -151.7(19) . . . . ?

_refine_diff_density_max         0.825
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.090


_diffrn_standards_decay_%        0.0

