# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_compound-1-ZW1-28G
_database_code_depnum_ccdc_archive 'CCDC 1055558'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H22 Mg3 N2 O16, C8 H15 N2'
_chemical_formula_sum            'C51 H37 Mg3 N2 O16'
_chemical_formula_weight         1006.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.7921(2)
_cell_length_b                   15.0566(2)
_cell_length_c                   21.4174(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.8310(10)
_cell_angle_gamma                90.00
_cell_volume                     4700.01(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10639
_cell_measurement_theta_min      2.3523
_cell_measurement_theta_max      28.8052

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2084
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82613
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17447
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         25.05
_reflns_number_total             8231
_reflns_number_gt                6672
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2003'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0900P)²+23.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8231
_refine_ls_number_parameters     760
_refine_ls_number_restraints     705
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0860
_refine_ls_wR_factor_ref         0.2274
_refine_ls_wR_factor_gt          0.2218
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.30663(11) 0.67491(10) -0.00681(7) 0.0204(4) Uani 1 1 d . . .
Mg2 Mg 0.38891(10) 0.49321(10) 0.09529(7) 0.0193(4) Uani 1 1 d . . .
Mg3 Mg 0.42649(10) 0.67188(10) -0.13819(7) 0.0176(4) Uani 1 1 d . . .
O1 O 0.2302(2) 0.5640(2) -0.02121(16) 0.0261(8) Uani 1 1 d . . .
O2 O 0.3048(2) 0.4444(2) 0.01940(17) 0.0313(9) Uani 1 1 d . . .
O3 O 0.0582(4) 0.3804(3) -0.3019(2) 0.0510(13) Uani 1 1 d . . .
H3 H 0.052(6) 0.357(6) -0.338(4) 0.077 Uiso 1 1 d . . .
O4 O 0.1223(2) 0.2479(2) -0.28055(16) 0.0269(8) Uani 1 1 d . . .
O5 O 0.2749(3) 0.7078(3) 0.07698(17) 0.0349(9) Uani 1 1 d . . .
O6 O 0.3096(3) 0.5833(3) 0.13116(17) 0.0325(9) Uani 1 1 d . . .
O7 O 0.1598(3) 0.9013(3) 0.3497(2) 0.0427(11) Uani 1 1 d . . .
O8 O 0.0454(3) 0.8072(3) 0.3312(2) 0.0427(11) Uani 1 1 d . . .
O9 O 0.2977(2) 0.6834(2) -0.11437(15) 0.0219(7) Uani 1 1 d . . .
O10 O 0.2085(3) 0.7576(3) -0.06263(17) 0.0352(9) Uani 1 1 d . . .
O11 O -0.0015(2) 0.9633(2) -0.34558(18) 0.0313(9) Uani 1 1 d . . .
O12 O 0.1111(3) 1.0589(2) -0.31270(17) 0.0309(9) Uani 1 1 d . . .
O13 O 0.3999(3) 0.7783(3) -0.00116(17) 0.0359(9) Uani 1 1 d . . .
O14 O 0.4527(3) 0.7942(2) -0.09100(16) 0.0285(8) Uani 1 1 d . . .
O15 O 0.4212(2) 0.5943(2) 0.02329(16) 0.0255(8) Uani 1 1 d . . .
O16 O 0.4978(2) 0.6023(2) -0.05767(16) 0.0284(8) Uani 1 1 d . . .
C1 C 0.2509(3) 0.4836(3) -0.0228(2) 0.0232(11) Uani 1 1 d . . .
C2 C 0.2095(3) 0.4336(3) -0.0817(2) 0.0254(11) Uani 1 1 d . . .
C3 C 0.1877(5) 0.4827(4) -0.1344(3) 0.0502(19) Uani 1 1 d . . .
H3A H 0.1979 0.5437 -0.1319 0.060 Uiso 1 1 calc R . .
C4 C 0.1505(6) 0.4456(4) -0.1925(3) 0.058(2) Uani 1 1 d . . .
H4A H 0.1343 0.4823 -0.2275 0.070 Uiso 1 1 calc R . .
C5 C 0.1372(4) 0.3562(3) -0.1990(2) 0.0278(11) Uani 1 1 d . . .
C6 C 0.1590(4) 0.3001(3) -0.1449(2) 0.0266(11) Uani 1 1 d . . .
C7 C 0.1415(5) 0.2074(4) -0.1475(3) 0.0452(16) Uani 1 1 d . . .
H7A H 0.1171 0.1811 -0.1859 0.054 Uiso 1 1 calc R . .
C8 C 0.1601(7) 0.1568(5) -0.0945(3) 0.075(3) Uani 1 1 d U . .
H8A H 0.1481 0.0962 -0.0969 0.090 Uiso 1 1 calc R . .
C9 C 0.1970(8) 0.1950(6) -0.0364(4) 0.092(3) Uani 1 1 d U . .
H9A H 0.2102 0.1594 -0.0005 0.110 Uiso 1 1 calc R . .
C10 C 0.2139(7) 0.2842(4) -0.0318(3) 0.071(3) Uani 1 1 d . . .
H10A H 0.2381 0.3086 0.0074 0.085 Uiso 1 1 calc R . .
C11 C 0.1953(4) 0.3395(3) -0.0852(2) 0.0302(12) Uani 1 1 d . . .
C12 C 0.1048(4) 0.3215(3) -0.2638(2) 0.0276(11) Uani 1 1 d . . .
C13 C 0.2790(3) 0.6604(4) 0.1253(2) 0.0270(11) Uani 1 1 d . . .
C14 C 0.2419(4) 0.7015(4) 0.1800(2) 0.0315(12) Uani 1 1 d . . .
C15 C 0.1551(5) 0.7329(7) 0.1693(3) 0.071(3) Uani 1 1 d . . .
H15A H 0.1204 0.7278 0.1289 0.085 Uiso 1 1 calc R . .
C16 C 0.1162(5) 0.7726(6) 0.2171(3) 0.067(3) Uani 1 1 d . . .
H16A H 0.0553 0.7909 0.2088 0.080 Uiso 1 1 calc R . .
C17 C 0.1665(4) 0.7850(4) 0.2761(2) 0.0272(11) Uani 1 1 d . . .
C18 C 0.2561(4) 0.7513(4) 0.2896(2) 0.0291(12) Uani 1 1 d . . .
C19 C 0.3106(5) 0.7580(7) 0.3504(3) 0.076(3) Uani 1 1 d . . .
H19A H 0.2867 0.7862 0.3827 0.091 Uiso 1 1 calc R . .
C20 C 0.3970(6) 0.7245(8) 0.3631(4) 0.092(3) Uani 1 1 d U . .
H20A H 0.4313 0.7298 0.4035 0.111 Uiso 1 1 calc R . .
C21 C 0.4342(5) 0.6824(8) 0.3157(4) 0.097(4) Uani 1 1 d . . .
H21A H 0.4934 0.6595 0.3250 0.116 Uiso 1 1 calc R . .
C22 C 0.3858(4) 0.6740(5) 0.2561(3) 0.0496(18) Uani 1 1 d . . .
H22A H 0.4120 0.6457 0.2250 0.060 Uiso 1 1 calc R . .
C23 C 0.2954(4) 0.7084(4) 0.2414(2) 0.0281(11) Uani 1 1 d . . .
C24 C 0.1207(3) 0.8350(3) 0.3231(2) 0.0244(11) Uani 1 1 d . . .
C25 C 0.2371(3) 0.7420(3) -0.1128(2) 0.0220(10) Uani 1 1 d . . .
C26 C 0.1993(3) 0.7991(3) -0.1695(2) 0.0227(10) Uani 1 1 d . . .
C27 C 0.1952(4) 0.8881(3) -0.1585(3) 0.0301(12) Uani 1 1 d . . .
H27A H 0.2164 0.9101 -0.1181 0.036 Uiso 1 1 calc R . .
C28 C 0.1594(4) 0.9466(3) -0.2071(2) 0.0283(12) Uani 1 1 d . . .
H28A H 0.1624 1.0074 -0.1992 0.034 Uiso 1 1 calc R . .
C29 C 0.1202(3) 0.9170(3) -0.2657(2) 0.0213(10) Uani 1 1 d . . .
C30 C 0.1231(3) 0.8241(3) -0.2796(2) 0.0221(10) Uani 1 1 d . . .
C31 C 0.0871(4) 0.7884(4) -0.3397(3) 0.0355(13) Uani 1 1 d . . .
H31A H 0.0572 0.8259 -0.3712 0.043 Uiso 1 1 calc R . .
C32 C 0.0949(5) 0.7013(4) -0.3526(3) 0.0488(17) Uani 1 1 d . . .
H32A H 0.0701 0.6793 -0.3924 0.059 Uiso 1 1 calc R . .
C33 C 0.1407(5) 0.6435(4) -0.3060(3) 0.0436(16) Uani 1 1 d . . .
H33A H 0.1468 0.5838 -0.3155 0.052 Uiso 1 1 calc R . .
C34 C 0.1758(4) 0.6739(4) -0.2473(3) 0.0324(12) Uani 1 1 d . . .
H34A H 0.2064 0.6349 -0.2173 0.039 Uiso 1 1 calc R . .
C35 C 0.1666(3) 0.7648(3) -0.2311(2) 0.0219(10) Uani 1 1 d . . .
C36 C 0.0730(3) 0.9851(3) -0.3122(2) 0.0200(10) Uani 1 1 d . . .
C37 C 0.4383(4) 0.8212(3) -0.0380(2) 0.0252(11) Uani 1 1 d . . .
C38 C 0.4708(4) 0.9138(3) -0.0185(2) 0.0302(12) Uani 1 1 d . . .
C39 C 0.4175(5) 0.9662(4) 0.0156(3) 0.0417(15) Uani 1 1 d . . .
C40 C 0.5513(5) 0.9462(4) -0.0348(3) 0.0415(15) Uani 1 1 d . . .
C41 C 0.6168(8) 0.8941(7) -0.0686(6) 0.039(3) Uani 0.50 1 d P . .
H41A H 0.6018 0.8353 -0.0789 0.047 Uiso 0.50 1 calc PR . .
C42 C 0.6944(9) 0.9258(10) -0.0847(8) 0.060(4) Uani 0.50 1 d P . .
H42A H 0.7279 0.8909 -0.1084 0.072 Uiso 0.50 1 calc PR . .
C43 C 0.7260(10) 1.0144(10) -0.0654(8) 0.061(4) Uani 0.50 1 d P . .
H43A H 0.7803 1.0368 -0.0755 0.073 Uiso 0.50 1 calc PR . .
C44 C 0.3267(9) 0.9362(8) 0.0318(7) 0.048(3) Uani 0.50 1 d P . .
H44A H 0.3052 0.8803 0.0180 0.058 Uiso 0.50 1 calc PR . .
C45 C 0.4924(3) 0.5940(3) -0.0013(2) 0.0241(11) Uani 1 1 d . . .
H45A H 0.5476 0.5867 0.0264 0.029 Uiso 1 1 calc R . .
N1A N 0.3409(15) 0.9624(17) 0.2451(10) 0.194(4) Uani 0.50 1 d PDU A 1
N2A N 0.2374(14) 0.9326(15) 0.1521(9) 0.196(4) Uani 0.50 1 d PDU A 1
C47A C 0.3264(18) 0.896(2) 0.1472(13) 0.194(4) Uani 0.50 1 d PDU A 1
H47A H 0.3400 0.8644 0.1128 0.232 Uiso 0.50 1 calc PR A 1
C46A C 0.3909(15) 0.917(2) 0.2037(14) 0.191(4) Uani 0.50 1 d PDU A 1
H46A H 0.4531 0.9032 0.2116 0.229 Uiso 0.50 1 calc PR A 1
C48A C 0.2436(14) 0.976(2) 0.2157(11) 0.194(4) Uani 0.50 1 d PDU A 1
H48A H 0.1976 1.0051 0.2326 0.233 Uiso 0.50 1 calc PR A 1
C49A C 0.368(2) 0.992(2) 0.3112(11) 0.193(5) Uani 0.50 1 d PDU A 1
H49A H 0.4333 0.9847 0.3238 0.290 Uiso 0.50 1 calc PR A 1
H49B H 0.3368 0.9571 0.3383 0.290 Uiso 0.50 1 calc PR A 1
H49C H 0.3525 1.0534 0.3146 0.290 Uiso 0.50 1 calc PR A 1
C50A C 0.1429(15) 0.935(2) 0.1139(10) 0.199(5) Uani 0.50 1 d PDU A 1
H50A H 0.1072 0.9795 0.1316 0.239 Uiso 0.50 1 calc PR A 1
H50B H 0.1137 0.8779 0.1174 0.239 Uiso 0.50 1 calc PR A 1
C51A C 0.1408(17) 0.955(3) 0.0453(11) 0.200(5) Uani 0.50 1 d PDU . 1
H51A H 0.1968 0.9333 0.0329 0.239 Uiso 0.50 1 calc PR . 1
H51B H 0.1393 1.0191 0.0395 0.239 Uiso 0.50 1 calc PR . 1
C52A C 0.060(2) 0.9150(19) 0.0029(12) 0.202(5) Uani 0.50 1 d PDU . 1
H52A H 0.0818 0.8713 -0.0244 0.242 Uiso 0.50 1 calc PR . 1
H52B H 0.0220 0.8844 0.0287 0.242 Uiso 0.50 1 calc PR . 1
C53A C 0.003(2) 0.983(3) -0.0375(15) 0.205(6) Uani 0.50 1 d PDU . 1
H53A H -0.0602 0.9792 -0.0320 0.307 Uiso 0.50 1 d PR . 1
H53B H 0.0068 0.9715 -0.0811 0.307 Uiso 0.50 1 d PR . 1
H53C H 0.0264 1.0406 -0.0257 0.307 Uiso 0.50 1 d PR . 1
N1B N 0.3772(17) 0.9462(16) 0.2820(10) 0.195(4) Uani 0.50 1 d PDU B 2
N2B N 0.4411(16) 0.9164(14) 0.3878(9) 0.194(4) Uani 0.50 1 d PDU B 2
C46B C 0.4658(18) 0.907(2) 0.2826(12) 0.194(4) Uani 0.50 1 d PDU B 2
H46B H 0.4944 0.8958 0.2463 0.232 Uiso 0.50 1 d PR B 2
C47B C 0.5044(16) 0.886(2) 0.3477(13) 0.196(4) Uani 0.50 1 d PDU B 2
H47B H 0.5624 0.8581 0.3620 0.235 Uiso 0.50 1 d PR B 2
C48B C 0.3583(16) 0.956(2) 0.3476(10) 0.195(4) Uani 0.50 1 d PDU B 2
H48B H 0.3050 0.9809 0.3609 0.234 Uiso 0.50 1 d PR B 2
C49B C 0.301(2) 0.976(3) 0.2312(12) 0.192(5) Uani 0.50 1 d PDU B 2
H49D H 0.3194 0.9674 0.1906 0.288 Uiso 0.50 1 d PR B 2
H49E H 0.2473 0.9417 0.2333 0.288 Uiso 0.50 1 d PR B 2
H49F H 0.2891 1.0377 0.2369 0.288 Uiso 0.50 1 d PR B 2
C50B C 0.435(2) 0.9135(18) 0.4569(10) 0.196(5) Uani 0.50 1 d PDU . 2
H50C H 0.4559 0.8568 0.4740 0.236 Uiso 0.50 1 d PR . 2
H50D H 0.3719 0.9201 0.4618 0.236 Uiso 0.50 1 d PR . 2
C51B C 0.491(3) 0.9856(17) 0.4936(12) 0.196(5) Uani 0.50 1 d PDU . 2
H51C H 0.5551 0.9726 0.4961 0.235 Uiso 0.50 1 d PR . 2
H51D H 0.4781 0.9878 0.5360 0.235 Uiso 0.50 1 d PR . 2
C52B C 0.470(3) 1.0747(18) 0.4622(13) 0.196(5) Uani 0.50 1 d PDU . 2
H52C H 0.4075 1.0745 0.4398 0.235 Uiso 0.50 1 d PR . 2
H52D H 0.5093 1.0840 0.4317 0.235 Uiso 0.50 1 d PR . 2
C53B C 0.482(3) 1.1492(17) 0.5092(18) 0.202(6) Uani 0.50 1 d PDU . 2
H53G H 0.4675 1.2044 0.4873 0.303 Uiso 0.50 1 d PR . 2
H53D H 0.4411 1.1407 0.5392 0.303 Uiso 0.50 1 d PR . 2
H53E H 0.5439 1.1503 0.5310 0.303 Uiso 0.50 1 d PR . 2


_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
Mg1 O5 1.993(4) . ?
Mg1 O1 2.011(4) . ?
Mg1 O13 2.069(4) . ?
Mg1 O15 2.095(4) . ?
Mg1 O10 2.120(4) . ?
Mg1 O9 2.288(4) . ?
Mg1 C25 2.537(5) . ?
Mg1 Mg3 3.573(2) . ?
Mg1 Mg2 3.583(2) . ?
Mg2 O11 1.990(4) 4_676 ?
Mg2 O2 2.009(4) . ?
Mg2 O6 2.029(4) . ?
Mg2 O7 2.029(4) 2_545 ?
Mg2 O15 2.274(4) . ?
Mg2 O16 2.447(4) 3_665 ?
Mg2 Mg3 3.691(2) 3_665 ?
Mg3 O8 2.005(4) 4_675 ?
Mg3 O12 2.027(4) 2_544 ?
Mg3 O9 2.062(4) . ?
Mg3 O14 2.104(4) . ?
Mg3 O4 2.105(4) 2_554 ?
Mg3 O16 2.136(4) . ?
Mg3 Mg2 3.691(2) 3_665 ?
O1 C1 1.251(6) . ?
O2 C1 1.248(6) . ?
O3 C12 1.318(7) . ?
O3 H3 0.84(9) . ?
O4 C12 1.206(6) . ?
O4 Mg3 2.105(4) 2_544 ?
O5 C13 1.249(6) . ?
O6 C13 1.245(7) . ?
O7 C24 1.241(6) . ?
O7 Mg2 2.029(4) 2 ?
O8 C24 1.229(6) . ?
O8 Mg3 2.005(4) 4_576 ?
O9 C25 1.263(6) . ?
O10 C25 1.243(6) . ?
O11 C36 1.250(6) . ?
O11 Mg2 1.990(4) 4_575 ?
O12 C36 1.247(6) . ?
O12 Mg3 2.027(4) 2_554 ?
O13 C37 1.231(6) . ?
O14 C37 1.258(6) . ?
O15 C45 1.256(6) . ?
O16 C45 1.230(6) . ?
O16 Mg2 2.447(4) 3_665 ?
C1 C2 1.506(7) . ?
C2 C3 1.342(8) . ?
C2 C11 1.432(7) . ?
C3 C4 1.389(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.364(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.425(7) . ?
C5 C12 1.484(7) . ?
C6 C7 1.419(8) . ?
C6 C11 1.428(7) . ?
C7 C8 1.354(9) . ?
C7 H7A 0.9300 . ?
C8 C9 1.395(11) . ?
C8 H8A 0.9300 . ?
C9 C10 1.366(11) . ?
C9 H9A 0.9300 . ?
C10 C11 1.405(8) . ?
C10 H10A 0.9300 . ?
C13 C14 1.508(7) . ?
C14 C15 1.350(8) . ?
C14 C23 1.420(7) . ?
C15 C16 1.393(9) . ?
C15 H15A 0.9300 . ?
C16 C17 1.365(8) . ?
C16 H16A 0.9300 . ?
C17 C18 1.402(7) . ?
C17 C24 1.509(7) . ?
C18 C19 1.414(8) . ?
C18 C23 1.423(7) . ?
C19 C20 1.357(10) . ?
C19 H19A 0.9300 . ?
C20 C21 1.386(11) . ?
C20 H20A 0.9300 . ?
C21 C22 1.359(9) . ?
C21 H21A 0.9300 . ?
C22 C23 1.418(8) . ?
C22 H22A 0.9300 . ?
C25 C26 1.514(7) . ?
C26 C27 1.364(7) . ?
C26 C35 1.423(7) . ?
C27 C28 1.397(7) . ?
C27 H27A 0.9300 . ?
C28 C29 1.366(7) . ?
C28 H28A 0.9300 . ?
C29 C30 1.433(7) . ?
C29 C36 1.514(6) . ?
C30 C31 1.413(7) . ?
C30 C35 1.436(7) . ?
C31 C32 1.350(8) . ?
C31 H31A 0.9300 . ?
C32 C33 1.407(8) . ?
C32 H32A 0.9300 . ?
C33 C34 1.354(8) . ?
C33 H33A 0.9300 . ?
C34 C35 1.425(7) . ?
C34 H34A 0.9300 . ?
C37 C38 1.511(7) . ?
C38 C40 1.385(9) . ?
C38 C39 1.403(8) . ?
C39 C40 1.435(8) 3_675 ?
C39 C44 1.513(14) . ?
C40 C39 1.435(8) 3_675 ?
C40 C41 1.523(13) . ?
C41 C42 1.341(18) . ?
C41 H41A 0.9300 . ?
C42 C43 1.450(19) . ?
C42 H42A 0.9300 . ?
C43 C44 1.368(19) 3_675 ?
C43 H43A 0.9300 . ?
C44 C43 1.368(19) 3_675 ?
C44 H44A 0.9300 . ?
C45 H45A 0.9300 . ?
N1A C46A 1.423(11) . ?
N1A C49A 1.474(11) . ?
N1A C48A 1.484(10) . ?
N2A C47A 1.446(11) . ?
N2A C50A 1.495(11) . ?
N2A C48A 1.503(10) . ?
C47A C46A 1.442(11) . ?
C47A H47A 0.9300 . ?
C46A H46A 0.9300 . ?
C48A H48A 0.9300 . ?
C49A H49A 0.9600 . ?
C49A H49B 0.9600 . ?
C49A H49C 0.9600 . ?
C50A C51A 1.495(11) . ?
C50A H50A 0.9700 . ?
C50A H50B 0.9700 . ?
C51A C52A 1.501(11) . ?
C51A H51A 0.9700 . ?
C51A H51B 0.9700 . ?
C52A C53A 1.500(11) . ?
C52A H52A 0.9700 . ?
C52A H52B 0.9700 . ?
C53A H53A 0.9602 . ?
C53A H53B 0.9596 . ?
C53A H53C 0.9600 . ?
N1B C46B 1.438(11) . ?
N1B C48B 1.485(10) . ?
N1B C49B 1.491(11) . ?
N2B C47B 1.446(11) . ?
N2B C48B 1.493(10) . ?
N2B C50B 1.500(11) . ?
C46B C47B 1.446(11) . ?
C46B H46B 0.9602 . ?
C47B H47B 0.9600 . ?
C48B H48B 0.9601 . ?
C49B H49D 0.9600 . ?
C49B H49E 0.9601 . ?
C49B H49F 0.9600 . ?
C50B C51B 1.504(11) . ?
C50B H50C 0.9601 . ?
C50B H50D 0.9600 . ?
C51B C52B 1.510(11) . ?
C51B H51C 0.9600 . ?
C51B H51D 0.9599 . ?
C52B C53B 1.497(11) . ?
C52B H52C 0.9600 . ?
C52B H52D 0.9599 . ?
C53B H53G 0.9601 . ?
C53B H53D 0.9599 . ?
C53B H53E 0.9600 . ?

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
O5 Mg1 O1 97.58(17) . . ?
O5 Mg1 O13 91.00(17) . . ?
O1 Mg1 O13 170.16(18) . . ?
O5 Mg1 O15 99.73(16) . . ?
O1 Mg1 O15 88.26(15) . . ?
O13 Mg1 O15 85.53(16) . . ?
O5 Mg1 O10 96.79(16) . . ?
O1 Mg1 O10 95.09(17) . . ?
O13 Mg1 O10 88.65(17) . . ?
O15 Mg1 O10 162.56(16) . . ?
O5 Mg1 O9 155.59(16) . . ?
O1 Mg1 O9 87.57(14) . . ?
O13 Mg1 O9 86.58(14) . . ?
O15 Mg1 O9 104.28(14) . . ?
O10 Mg1 O9 58.90(13) . . ?
O5 Mg1 C25 125.82(17) . . ?
O1 Mg1 C25 93.57(16) . . ?
O13 Mg1 C25 85.24(16) . . ?
O15 Mg1 C25 133.57(16) . . ?
O10 Mg1 C25 29.25(15) . . ?
O9 Mg1 C25 29.77(14) . . ?
O5 Mg1 Mg3 159.53(14) . . ?
O1 Mg1 Mg3 102.13(12) . . ?
O13 Mg1 Mg3 68.92(12) . . ?
O15 Mg1 Mg3 75.58(10) . . ?
O10 Mg1 Mg3 86.99(11) . . ?
O9 Mg1 Mg3 32.76(9) . . ?
C25 Mg1 Mg3 58.67(12) . . ?
O5 Mg1 Mg2 75.38(12) . . ?
O1 Mg1 Mg2 65.35(11) . . ?
O13 Mg1 Mg2 112.64(13) . . ?
O15 Mg1 Mg2 36.57(10) . . ?
O10 Mg1 Mg2 157.11(13) . . ?
O9 Mg1 Mg2 127.74(10) . . ?
C25 Mg1 Mg2 153.36(13) . . ?
Mg3 Mg1 Mg2 107.96(5) . . ?
O11 Mg2 O2 163.64(18) 4_676 . ?
O11 Mg2 O6 90.02(16) 4_676 . ?
O2 Mg2 O6 103.45(17) . . ?
O11 Mg2 O7 100.75(18) 4_676 2_545 ?
O2 Mg2 O7 89.32(18) . 2_545 ?
O6 Mg2 O7 87.14(17) . 2_545 ?
O11 Mg2 O15 88.23(15) 4_676 . ?
O2 Mg2 O15 82.45(15) . . ?
O6 Mg2 O15 90.66(15) . . ?
O7 Mg2 O15 170.75(17) 2_545 . ?
O11 Mg2 O16 82.72(14) 4_676 3_665 ?
O2 Mg2 O16 83.27(14) . 3_665 ?
O6 Mg2 O16 172.20(16) . 3_665 ?
O7 Mg2 O16 97.00(16) 2_545 3_665 ?
O15 Mg2 O16 86.27(13) . 3_665 ?
O11 Mg2 Mg1 106.99(12) 4_676 . ?
O2 Mg2 Mg1 71.74(12) . . ?
O6 Mg2 Mg1 64.05(11) . . ?
O7 Mg2 Mg1 139.30(13) 2_545 . ?
O15 Mg2 Mg1 33.29(9) . . ?
O16 Mg2 Mg1 115.34(10) 3_665 . ?
O11 Mg2 Mg3 64.87(11) 4_676 3_665 ?
O2 Mg2 Mg3 106.52(12) . 3_665 ?
O6 Mg2 Mg3 143.84(12) . 3_665 ?
O7 Mg2 Mg3 73.56(12) 2_545 3_665 ?
O15 Mg2 Mg3 112.79(10) . 3_665 ?
O16 Mg2 Mg3 33.59(8) 3_665 3_665 ?
Mg1 Mg2 Mg3 145.68(6) . 3_665 ?
O8 Mg3 O12 98.05(19) 4_675 2_544 ?
O8 Mg3 O9 165.34(17) 4_675 . ?
O12 Mg3 O9 90.89(15) 2_544 . ?
O8 Mg3 O14 85.41(18) 4_675 . ?
O12 Mg3 O14 174.35(17) 2_544 . ?
O9 Mg3 O14 84.84(15) . . ?
O8 Mg3 O4 80.81(16) 4_675 2_554 ?
O12 Mg3 O4 90.14(15) 2_544 2_554 ?
O9 Mg3 O4 87.61(14) . 2_554 ?
O14 Mg3 O4 86.00(14) . 2_554 ?
O8 Mg3 O16 90.06(16) 4_675 . ?
O12 Mg3 O16 93.50(15) 2_544 . ?
O9 Mg3 O16 101.01(14) . . ?
O14 Mg3 O16 90.95(15) . . ?
O4 Mg3 O16 170.58(16) 2_554 . ?
O8 Mg3 Mg1 146.81(15) 4_675 . ?
O12 Mg3 Mg1 106.88(13) 2_544 . ?
O9 Mg3 Mg1 36.91(10) . . ?
O14 Mg3 Mg1 71.71(11) . . ?
O4 Mg3 Mg1 119.87(12) 2_554 . ?
O16 Mg3 Mg1 67.26(10) . . ?
O8 Mg3 Mg2 62.20(12) 4_675 3_665 ?
O12 Mg3 Mg2 71.93(11) 2_544 3_665 ?
O9 Mg3 Mg2 132.10(11) . 3_665 ?
O14 Mg3 Mg2 113.70(12) . 3_665 ?
O4 Mg3 Mg2 134.96(12) 2_554 3_665 ?
O16 Mg3 Mg2 39.32(10) . 3_665 ?
Mg1 Mg3 Mg2 104.95(5) . 3_665 ?
C1 O1 Mg1 132.4(3) . . ?
C1 O2 Mg2 130.1(3) . . ?
C12 O3 H3 105(6) . . ?
C12 O4 Mg3 133.2(3) . 2_544 ?
C13 O5 Mg1 128.2(3) . . ?
C13 O6 Mg2 144.0(4) . . ?
C24 O7 Mg2 129.1(4) . 2 ?
C24 O8 Mg3 149.2(4) . 4_576 ?
C25 O9 Mg3 139.0(3) . . ?
C25 O9 Mg1 86.1(3) . . ?
Mg3 O9 Mg1 110.33(15) . . ?
C25 O10 Mg1 94.3(3) . . ?
C36 O11 Mg2 145.1(3) . 4_575 ?
C36 O12 Mg3 131.9(3) . 2_554 ?
C37 O13 Mg1 137.1(3) . . ?
C37 O14 Mg3 132.1(3) . . ?
C45 O15 Mg1 124.4(3) . . ?
C45 O15 Mg2 124.8(3) . . ?
Mg1 O15 Mg2 110.14(16) . . ?
C45 O16 Mg3 137.4(3) . . ?
C45 O16 Mg2 115.2(3) . 3_665 ?
Mg3 O16 Mg2 107.09(15) . 3_665 ?
O2 C1 O1 124.5(4) . . ?
O2 C1 C2 119.3(4) . . ?
O1 C1 C2 116.1(4) . . ?
C3 C2 C11 119.3(5) . . ?
C3 C2 C1 115.7(5) . . ?
C11 C2 C1 125.0(5) . . ?
C2 C3 C4 122.2(5) . . ?
C2 C3 H3A 118.9 . . ?
C4 C3 H3A 118.9 . . ?
C5 C4 C3 121.2(5) . . ?
C5 C4 H4A 119.4 . . ?
C3 C4 H4A 119.4 . . ?
C4 C5 C6 119.5(5) . . ?
C4 C5 C12 117.4(5) . . ?
C6 C5 C12 123.0(4) . . ?
C7 C6 C5 122.4(5) . . ?
C7 C6 C11 118.8(5) . . ?
C5 C6 C11 118.7(5) . . ?
C8 C7 C6 120.7(6) . . ?
C8 C7 H7A 119.6 . . ?
C6 C7 H7A 119.6 . . ?
C7 C8 C9 120.5(6) . . ?
C7 C8 H8A 119.7 . . ?
C9 C8 H8A 119.7 . . ?
C10 C9 C8 120.6(7) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C9 C10 C11 121.1(6) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
C10 C11 C6 118.3(5) . . ?
C10 C11 C2 122.6(5) . . ?
C6 C11 C2 119.2(5) . . ?
O4 C12 O3 123.4(5) . . ?
O4 C12 C5 123.4(5) . . ?
O3 C12 C5 113.2(5) . . ?
O6 C13 O5 125.6(5) . . ?
O6 C13 C14 118.5(5) . . ?
O5 C13 C14 115.9(5) . . ?
C15 C14 C23 119.7(5) . . ?
C15 C14 C13 118.2(5) . . ?
C23 C14 C13 122.1(5) . . ?
C14 C15 C16 121.7(6) . . ?
C14 C15 H15A 119.1 . . ?
C16 C15 H15A 119.1 . . ?
C17 C16 C15 120.7(6) . . ?
C17 C16 H16A 119.6 . . ?
C15 C16 H16A 119.6 . . ?
C16 C17 C18 119.3(5) . . ?
C16 C17 C24 116.8(5) . . ?
C18 C17 C24 124.0(5) . . ?
C17 C18 C19 122.4(5) . . ?
C17 C18 C23 120.2(5) . . ?
C19 C18 C23 117.5(5) . . ?
C20 C19 C18 121.8(6) . . ?
C20 C19 H19A 119.1 . . ?
C18 C19 H19A 119.1 . . ?
C19 C20 C21 120.2(7) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
C22 C21 C20 121.2(7) . . ?
C22 C21 H21A 119.4 . . ?
C20 C21 H21A 119.4 . . ?
C21 C22 C23 120.0(6) . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C22 C23 C14 122.3(5) . . ?
C22 C23 C18 119.4(5) . . ?
C14 C23 C18 118.3(5) . . ?
O8 C24 O7 124.9(5) . . ?
O8 C24 C17 116.4(5) . . ?
O7 C24 C17 118.7(5) . . ?
O10 C25 O9 120.2(4) . . ?
O10 C25 C26 116.9(4) . . ?
O9 C25 C26 122.9(4) . . ?
C26 C25 Mg1 168.9(4) . . ?
C27 C26 C35 119.9(4) . . ?
C27 C26 C25 116.1(4) . . ?
C35 C26 C25 124.0(4) . . ?
C26 C27 C28 120.9(5) . . ?
C26 C27 H27A 119.6 . . ?
C28 C27 H27A 119.6 . . ?
C29 C28 C27 121.8(5) . . ?
C29 C28 H28A 119.1 . . ?
C27 C28 H28A 119.1 . . ?
C28 C29 C30 119.1(4) . . ?
C28 C29 C36 117.4(4) . . ?
C30 C29 C36 123.5(4) . . ?
C31 C30 C29 122.7(4) . . ?
C31 C30 C35 118.4(4) . . ?
C29 C30 C35 118.9(4) . . ?
C32 C31 C30 121.5(5) . . ?
C32 C31 H31A 119.2 . . ?
C30 C31 H31A 119.2 . . ?
C31 C32 C33 120.3(5) . . ?
C31 C32 H32A 119.9 . . ?
C33 C32 H32A 119.9 . . ?
C34 C33 C32 120.7(5) . . ?
C34 C33 H33A 119.6 . . ?
C32 C33 H33A 119.6 . . ?
C33 C34 C35 120.9(5) . . ?
C33 C34 H34A 119.6 . . ?
C35 C34 H34A 119.6 . . ?
C26 C35 C34 122.9(4) . . ?
C26 C35 C30 119.0(4) . . ?
C34 C35 C30 118.1(4) . . ?
O12 C36 O11 125.8(4) . . ?
O12 C36 C29 116.8(4) . . ?
O11 C36 C29 117.4(4) . . ?
O13 C37 O14 125.2(5) . . ?
O13 C37 C38 117.9(5) . . ?
O14 C37 C38 116.9(4) . . ?
C40 C38 C39 121.0(5) . . ?
C40 C38 C37 120.1(5) . . ?
C39 C38 C37 118.8(5) . . ?
C38 C39 C40 119.0(6) . 3_675 ?
C38 C39 C44 123.4(6) . . ?
C40 C39 C44 117.6(7) 3_675 . ?
C38 C40 C39 120.0(6) . 3_675 ?
C38 C40 C41 125.7(7) . . ?
C39 C40 C41 114.2(7) 3_675 . ?
C42 C41 C40 125.5(10) . . ?
C42 C41 H41A 117.2 . . ?
C40 C41 H41A 117.2 . . ?
C41 C42 C43 120.2(12) . . ?
C41 C42 H42A 119.9 . . ?
C43 C42 H42A 119.9 . . ?
C44 C43 C42 117.7(12) 3_675 . ?
C44 C43 H43A 121.1 3_675 . ?
C42 C43 H43A 121.1 . . ?
C43 C44 C39 124.5(10) 3_675 . ?
C43 C44 H44A 117.7 3_675 . ?
C39 C44 H44A 117.7 . . ?
O16 C45 O15 127.6(5) . . ?
O16 C45 H45A 116.2 . . ?
O15 C45 H45A 116.2 . . ?
C46A N1A C49A 131.1(15) . . ?
C46A N1A C48A 111.9(9) . . ?
C49A N1A C48A 116.9(12) . . ?
C46A N1A H49E 112.6 . . ?
C49A N1A H49E 110.0 . . ?
C47A N2A C50A 138.4(14) . . ?
C47A N2A C48A 108.4(8) . . ?
C50A N2A C48A 113.1(11) . . ?
C46A C47A N2A 109.8(9) . . ?
C46A C47A H47A 125.1 . . ?
N2A C47A H47A 125.1 . . ?
N1A C46A C47A 106.7(10) . . ?
N1A C46A H46A 126.7 . . ?
N1A C48A N2A 103.1(6) . . ?
N1A C48A H48A 128.4 . . ?
N2A C48A H48A 128.4 . . ?
H49E C48A H49F 115.0 . . ?
N1A C49A H49A 109.5 . . ?
N1A C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
N1A C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
N1A C49A H48B 122.1 . . ?
H49A C49A H48B 119.4 . . ?
H49B C49A H48B 27.0 . . ?
H49C C49A H48B 82.5 . . ?
N2A C50A C51A 113.7(11) . . ?
N2A C50A H50A 108.8 . . ?
C51A C50A H50A 108.8 . . ?
N2A C50A H50B 108.8 . . ?
C51A C50A H50B 108.8 . . ?
H50A C50A H50B 107.7 . . ?
C50A C51A C52A 113.1(12) . . ?
C50A C51A H51A 109.0 . . ?
C52A C51A H51A 109.0 . . ?
C50A C51A H51B 109.0 . . ?
C52A C51A H51B 109.0 . . ?
H51A C51A H51B 107.8 . . ?
C53A C52A C51A 112.9(12) . . ?
C53A C52A H52A 109.0 . . ?
C51A C52A H52A 109.0 . . ?
C53A C52A H52B 109.0 . . ?
C51A C52A H52B 109.0 . . ?
H52A C52A H52B 107.8 . . ?
C52A C53A H53A 110.9 . . ?
C52A C53A H53B 108.7 . . ?
H53A C53A H53B 109.5 . . ?
C52A C53A H53C 108.8 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C46B N1B C48B 110.5(9) . . ?
C46B N1B C49B 134.4(15) . . ?
C48B N1B C49B 115.0(11) . . ?
C47B N2B C48B 109.4(9) . . ?
C47B N2B C50B 137.1(15) . . ?
C48B N2B C50B 113.4(11) . . ?
N1B C46B C47B 107.7(10) . . ?
N1B C46B H46B 126.2 . . ?
C47B C46B H46B 126.1 . . ?
N2B C47B C46B 108.6(10) . . ?
N2B C47B H47B 125.6 . . ?
C46B C47B H47B 125.8 . . ?
N1B C48B N2B 103.8(6) . . ?
N1B C48B H48B 127.9 . . ?
N2B C48B H48B 128.3 . . ?
N1B C49B H49D 109.5 . . ?
N1B C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
N1B C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
N2B C50B C51B 111.9(11) . . ?
N2B C50B H50C 109.3 . . ?
C51B C50B H50C 109.2 . . ?
N2B C50B H50D 109.2 . . ?
C51B C50B H50D 109.2 . . ?
H50C C50B H50D 107.9 . . ?
C50B C51B C52B 110.6(11) . . ?
C50B C51B H51C 109.5 . . ?
C52B C51B H51C 109.7 . . ?
C50B C51B H51D 109.6 . . ?
C52B C51B H51D 109.2 . . ?
H51C C51B H51D 108.1 . . ?
C53B C52B C51B 111.9(11) . . ?
C53B C52B H52C 109.3 . . ?
C51B C52B H52C 109.3 . . ?
C53B C52B H52D 109.3 . . ?
C51B C52B H52D 108.9 . . ?
H52C C52B H52D 107.9 . . ?
C52B C53B H53G 109.3 . . ?
C52B C53B H53D 109.6 . . ?
H53G C53B H53D 109.5 . . ?
C52B C53B H53E 109.6 . . ?
H53G C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.097
