# Electronic Supplementary Material (ESI) for Soft Matter.
# 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_mm39
_database_code_depnum_ccdc_archive 'CCDC 1508883'
_audit_update_record             
;
2016-10-08 deposited with the CCDC.
2017-01-05 downloaded from the CCDC.
;

_vrf_PLAT430_mm39                
;
PROBLEM:  Short Inter D...A Contact  O10    ..  O10     ..       2.23 Ang.  
RESPONSE: 
Oxygen atoms O9-O17 are water molecules with site occupancies constrained
to 0.5

;

_vrf_PLAT043_mm39                
;
PROBLEM:  Calculated and Reported Mol. Weight Differ by ..      36.29 Check   
RESPONSE: 
Water molecule hydrogen atoms were not located.

;


_vrf_PLAT306_mm39                
;
PROBLEM:  Isolated Oxygen Atom (H-atoms Missing ?) .......         O5 Check   
RESPONSE: 
Water molecule hydrogen atoms were not located.

;
_audit_creation_date             2008-04-01T16:23:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C52 H96 Cl2 Mg N4 O30'
_chemical_formula_moiety         'C52 H64 Mg N4 O14, 16(H2 O), 2(Cl)'
_chemical_formula_weight         1352.54
_chemical_absolute_configuration rmad


#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4'
_symmetry_space_group_name_Hall  P_4


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'

_cell_length_a                   14.12420(10)
_cell_length_b                   14.12420(10)
_cell_length_c                   16.61700(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3314.98(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28882
_cell_measurement_theta_min      2.6538
_cell_measurement_theta_max      67.021


#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1444
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
        (compiled May  8 2007,13:10:02)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.76567
_exptl_absorpt_correction_T_max  1



#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_number            40081
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.66
_diffrn_reflns_theta_max         67.13
_diffrn_reflns_theta_full        67.13
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  
;
 Oxford Diffraction Gemini diffractometer
;
_diffrn_measurement_method       'φ and ω scans'

_reflns_number_total             5900
_reflns_number_gt                5773
_reflns_threshold_expression     I>2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
        (compiled May  8 2007,13:10:02)
;
_computing_cell_refinement       
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
        (compiled May  8 2007,13:10:02)
;
_computing_data_reduction        
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
        (compiled May  8 2007,13:10:02)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'



#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 


One C atom of the proline ring for molecule 2 (C224) was found to be 
disordered over 2 sites (C224 and C227) with site occupancy factors 
refined to 0.64(2) and 1-0.64(2). The 2 largest non-bonded peaks in the
difference maps were modelled as Cl- ions, both being situated on 
crystallographic 2-fold axes. The remaining peaks were modelled as oxygen 
atoms of water molecules with site occupancies 
constrained at either 0.5 or 1.0 after trial refinement. Solvent and coordinated 
water molecule H atoms were not located.

;
_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)+(0.1728P)²+2.6240P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5900
_refine_ls_number_parameters     450
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0826
_refine_ls_wR_factor_ref         0.2406
_refine_ls_wR_factor_gt          0.2396
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.16(4)
_refine_diff_density_max         1.074
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.103

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.5 0.5 0.58398(16) 0.0315(5) Uani 1 4 d S . .
Mg2 Mg 0 0 0.06041(17) 0.0316(6) Uani 1 4 d S . .
Cl1 Cl 0.5 0 0.19475(17) 0.0778(7) Uani 1 2 d S . .
Cl2 Cl 0.5 0 0.3892(2) 0.0945(9) Uani 1 2 d S . .
C11 C 0.6327(4) 0.3707(4) 0.3061(3) 0.0479(11) Uani 1 1 d . . .
O11 O 0.5936(3) 0.4039(3) 0.2361(2) 0.0632(11) Uani 1 1 d . . .
H11 H 0.5345 0.4072 0.2413 0.095 Uiso 1 1 calc RD . .
C12 C 0.7121(4) 0.4152(4) 0.3403(3) 0.0495(12) Uani 1 1 d . . .
C13 C 0.7503(3) 0.3760(3) 0.4084(3) 0.0417(10) Uani 1 1 d . . .
H13 H 0.8027 0.4064 0.4332 0.05 Uiso 1 1 calc R . .
C14 C 0.7147(3) 0.2922(3) 0.4429(3) 0.0414(10) Uani 1 1 d . . .
C141 C 0.7638(3) 0.2480(3) 0.5140(4) 0.0425(11) Uani 1 1 d . . .
H14A H 0.8307 0.2688 0.515 0.051 Uiso 1 1 calc R . .
H14B H 0.763 0.1783 0.5081 0.051 Uiso 1 1 calc R . .
N141 N 0.7171(2) 0.2746(2) 0.5926(3) 0.0397(8) Uani 1 1 d . . .
H141 H 0.702 0.3386 0.59 0.048 Uiso 1 1 calc R . .
C142 C 0.6283(3) 0.2219(3) 0.6133(4) 0.0508(13) Uani 1 1 d . . .
H142 H 0.6259 0.1622 0.581 0.061 Uiso 1 1 calc R . .
C143 C 0.6326(4) 0.1967(5) 0.7008(5) 0.077(2) Uani 1 1 d . . .
H14C H 0.6476 0.1288 0.7081 0.092 Uiso 1 1 calc R . .
H14D H 0.5717 0.2108 0.7278 0.092 Uiso 1 1 calc R . .
C144 C 0.7136(5) 0.2606(5) 0.7346(4) 0.0634(16) Uani 1 1 d . . .
H14E H 0.6907 0.3251 0.7471 0.076 Uiso 1 1 calc R . .
H14F H 0.7426 0.2326 0.7833 0.076 Uiso 1 1 calc R . .
C145 C 0.7825(4) 0.2609(3) 0.6640(4) 0.0490(12) Uani 1 1 d . . .
H14G H 0.8285 0.3135 0.6685 0.059 Uiso 1 1 calc R . .
H14H H 0.8173 0.2002 0.6602 0.059 Uiso 1 1 calc R . .
C146 C 0.5402(3) 0.2832(3) 0.5925(3) 0.0412(10) Uani 1 1 d . . .
O141 O 0.5563(2) 0.3686(2) 0.5836(2) 0.0419(7) Uani 1 1 d . . .
O142 O 0.4634(2) 0.2406(2) 0.5924(3) 0.0518(9) Uani 1 1 d . . .
C15 C 0.6354(3) 0.2491(3) 0.4068(3) 0.0427(10) Uani 1 1 d . . .
H15 H 0.6102 0.1925 0.4291 0.051 Uiso 1 1 calc R . .
C16 C 0.5938(4) 0.2882(3) 0.3393(3) 0.0475(11) Uani 1 1 d . . .
C1 C 0.5051(4) 0.2451(4) 0.3057(4) 0.0552(13) Uani 1 1 d . . .
H1A H 0.5055 0.1762 0.317 0.066 Uiso 1 1 calc R . .
H1B H 0.5048 0.2535 0.2466 0.066 Uiso 1 1 calc R . .
C21 C -0.1540(3) 0.1036(3) 0.3497(3) 0.0376(9) Uani 1 1 d . . .
O21 O -0.1114(2) 0.0747(3) 0.42090(19) 0.0441(7) Uani 1 1 d . . .
H21 H -0.1067 0.0154 0.4213 0.066 Uiso 1 1 calc RD . .
C22 C -0.1267(3) 0.1906(3) 0.3158(3) 0.0387(9) Uani 1 1 d . . .
C23 C -0.1743(3) 0.2204(3) 0.2465(3) 0.0361(9) Uani 1 1 d . . .
H23 H -0.1557 0.2777 0.2211 0.043 Uiso 1 1 calc R . .
C24 C -0.2484(3) 0.1675(3) 0.2138(3) 0.0380(9) Uani 1 1 d . . .
C241 C -0.3016(3) 0.2055(3) 0.1420(3) 0.0390(9) Uani 1 1 d . . .
H24A H -0.3702 0.1952 0.1503 0.047 Uiso 1 1 calc R . .
H24B H -0.2909 0.2747 0.1382 0.047 Uiso 1 1 calc R . .
N241 N -0.2726(2) 0.1601(2) 0.0639(2) 0.0356(8) Uani 1 1 d . A .
H241 H -0.2068 0.1601 0.0619 0.043 Uiso 1 1 calc R . .
C242 C -0.3054(3) 0.0590(3) 0.0535(3) 0.0375(9) Uani 1 1 d . A .
H242 H -0.3521 0.0439 0.0969 0.045 Uiso 1 1 calc R . .
C243 C -0.3563(4) 0.0545(4) -0.0288(3) 0.0543(13) Uani 1 1 d . . .
H24C H -0.3411 -0.005 -0.0574 0.065 Uiso 0.64(2) 1 calc PR A 1
H24D H -0.4258 0.0591 -0.0221 0.065 Uiso 0.64(2) 1 calc PR A 1
H24K H -0.4138 0.0144 -0.0265 0.065 Uiso 0.36(2) 1 d PR A 2
H24L H -0.3137 0.0298 -0.0712 0.065 Uiso 0.36(2) 1 d PR A 2
C244 C -0.3187(7) 0.1374(6) -0.0723(6) 0.053(3) Uani 0.64(2) 1 d P A 1
H24E H -0.3632 0.158 -0.1148 0.063 Uiso 0.64(2) 1 calc PR A 1
H24F H -0.2569 0.1224 -0.0973 0.063 Uiso 0.64(2) 1 calc PR A 1
C247 C -0.3829(13) 0.1591(11) -0.0462(9) 0.050(5) Uani 0.36(2) 1 d P A 2
H24I H -0.3851 0.1713 -0.1048 0.06 Uiso 0.36(2) 1 calc PR A 2
H24J H -0.4453 0.1749 -0.0226 0.06 Uiso 0.36(2) 1 calc PR A 2
C245 C -0.3078(4) 0.2138(4) -0.0082(3) 0.0479(11) Uani 1 1 d . . .
H24G H -0.2614 0.2625 -0.0252 0.057 Uiso 0.64(2) 1 calc PR A 1
H24H H -0.3691 0.2449 0.0033 0.057 Uiso 0.64(2) 1 calc PR A 1
H24M H -0.3287 0.2778 0.0085 0.057 Uiso 0.36(2) 1 d PR A 2
H24N H -0.2557 0.2211 -0.0476 0.057 Uiso 0.36(2) 1 d PR A 2
C246 C -0.2221(3) -0.0103(3) 0.0595(3) 0.0361(9) Uani 1 1 d . . .
O241 O -0.1421(2) 0.0256(2) 0.0613(2) 0.0442(7) Uani 1 1 d . A .
O242 O -0.2438(2) -0.0958(2) 0.0596(2) 0.0439(7) Uani 1 1 d . A .
C25 C -0.2723(3) 0.0817(3) 0.2496(3) 0.0358(9) Uani 1 1 d . . .
H25 H -0.3223 0.0452 0.2273 0.043 Uiso 1 1 calc R . .
C26 C -0.2250(3) 0.0481(3) 0.3172(3) 0.0358(9) Uani 1 1 d . . .
C2 C -0.2493(3) -0.0497(3) 0.3523(3) 0.0399(9) Uani 1 1 d . . .
H2A H -0.2389 -0.0486 0.4112 0.048 Uiso 1 1 calc R . .
H2B H -0.3171 -0.0633 0.3426 0.048 Uiso 1 1 calc R . .
O1 O 0.5 0.5 0.7081(5) 0.0553(17) Uani 1 4 d S . .
O2 O 0.5 0.5 0.4564(4) 0.062(2) Uani 1 4 d S . .
O3 O 0 0 -0.0639(4) 0.071(2) Uani 1 4 d S . .
O4 O 0 0 0.1884(5) 0.0603(19) Uani 1 4 d S . .
O5 O 0.4763(3) 0.3526(4) 0.0613(3) 0.0762(12) Uani 1 1 d . . .
O6 O 0.4252(4) 0.1593(4) 0.0912(3) 0.0825(13) Uiso 1 1 d . . .
O7 O 0.4744(6) 0.3497(8) 0.8496(6) 0.119(3) Uani 1 1 d . . .
O8 O 0.7609(9) -0.0069(7) 0.7745(5) 0.155(4) Uani 1 1 d . . .
O9 O 0.8206(8) 0.0199(7) 0.6170(7) 0.073(3) Uani 0.5 1 d P . .
O10 O 0.5732(8) -0.0294(9) 0.7956(6) 0.081(3) Uani 0.5 1 d P . .
O12 O 0.4749(14) 0.3525(16) 0.8965(11) 0.128(7) Uani 0.5 1 d P . .
O13 O 0.5870(5) -0.0574(5) 0.5437(5) 0.0524(16) Uani 0.5 1 d P . .
O14 O 0.1352(12) 0.1230(8) 0.8572(6) 0.101(4) Uani 0.5 1 d P . .
O15 O 0.6596(5) 0.0060(6) 0.5226(4) 0.0510(16) Uani 0.5 1 d P . .
O16 O 0.5334(5) -0.0550(5) 0.6369(5) 0.0497(16) Uani 0.5 1 d P . .
O17 O 0.7627(10) 0.0226(6) 0.6068(7) 0.074(3) Uani 0.5 1 d P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O141 2.020(3) 3_655 ?
Mg1 O141 2.020(3) 2_665 ?
Mg1 O141 2.020(3) 4_565 ?
Mg1 O141 2.020(3) . ?
Mg1 O1 2.063(8) . ?
Mg1 O2 2.120(8) . ?
Mg2 O241 2.040(3) 4 ?
Mg2 O241 2.040(3) 3 ?
Mg2 O241 2.040(3) . ?
Mg2 O241 2.040(3) 2 ?
Mg2 O3 2.066(8) . ?
Mg2 O4 2.126(9) . ?
C11 O11 1.370(7) . ?
C11 C16 1.402(8) . ?
C11 C12 1.406(8) . ?
O11 H11 0.84 . ?
C12 C13 1.370(8) . ?
C12 C1 1.519(8) 3_655 ?
C13 C14 1.408(6) . ?
C13 H13 0.95 . ?
C14 C15 1.410(7) . ?
C14 C141 1.505(8) . ?
C141 N141 1.510(6) . ?
C141 H14A 0.99 . ?
C141 H14B 0.99 . ?
N141 C142 1.499(5) . ?
N141 C145 1.516(7) . ?
N141 H141 0.93 . ?
C142 C143 1.498(11) . ?
C142 C146 1.555(6) . ?
C142 H142 1 . ?
C143 C144 1.562(11) . ?
C143 H14C 0.99 . ?
C143 H14D 0.99 . ?
C144 C145 1.523(8) . ?
C144 H14E 0.99 . ?
C144 H14F 0.99 . ?
C145 H14G 0.99 . ?
C145 H14H 0.99 . ?
C146 O141 1.237(5) . ?
C146 O142 1.240(6) . ?
C15 C16 1.381(8) . ?
C15 H15 0.95 . ?
C16 C1 1.501(8) . ?
C1 C12 1.519(8) 4_565 ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C21 C26 1.382(7) . ?
C21 O21 1.389(6) . ?
C21 C22 1.405(7) . ?
O21 H21 0.84 . ?
C22 C23 1.399(7) . ?
C22 C2 1.496(6) 4 ?
C23 C24 1.395(6) . ?
C23 H23 0.95 . ?
C24 C25 1.392(6) . ?
C24 C241 1.510(7) . ?
C241 N241 1.504(6) . ?
C241 H24A 0.99 . ?
C241 H24B 0.99 . ?
N241 C245 1.501(6) . ?
N241 C242 1.511(5) . ?
N241 H241 0.93 . ?
C242 C246 1.535(6) . ?
C242 C243 1.546(7) . ?
C242 H242 1 . ?
C243 C244 1.475(10) . ?
C243 C247 1.552(17) . ?
C243 H24C 0.99 . ?
C243 H24D 0.99 . ?
C243 H24K 0.99 . ?
C243 H24L 0.99 . ?
C244 C245 1.525(11) . ?
C244 H24E 0.99 . ?
C244 H24F 0.99 . ?
C247 C245 1.458(17) . ?
C247 H24I 0.99 . ?
C247 H24J 0.99 . ?
C245 H24G 0.99 . ?
C245 H24H 0.99 . ?
C245 H24M 0.99 . ?
C245 H24N 0.99 . ?
C246 O241 1.238(5) . ?
C246 O242 1.246(5) . ?
C25 C26 1.390(7) . ?
C25 H25 0.95 . ?
C26 C2 1.538(6) . ?
C2 C22 1.496(6) 3 ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
O7 O12 0.780(15) . ?
O9 O17 0.836(12) . ?
O13 O15 1.407(12) . ?
O13 O16 1.723(11) . ?
O16 O16 1.818(13) 2_655 ?

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
O141 Mg1 O141 89.9990(10) 3_655 2_665 ?
O141 Mg1 O141 179.7(3) 3_655 4_565 ?
O141 Mg1 O141 90.000(2) 2_665 4_565 ?
O141 Mg1 O141 89.9990(10) 3_655 . ?
O141 Mg1 O141 179.7(3) 2_665 . ?
O141 Mg1 O141 89.9990(10) 4_565 . ?
O141 Mg1 O1 90.17(13) 3_655 . ?
O141 Mg1 O1 90.17(13) 2_665 . ?
O141 Mg1 O1 90.17(13) 4_565 . ?
O141 Mg1 O1 90.17(13) . . ?
O141 Mg1 O2 89.83(13) 3_655 . ?
O141 Mg1 O2 89.83(13) 2_665 . ?
O141 Mg1 O2 89.83(13) 4_565 . ?
O141 Mg1 O2 89.83(13) . . ?
O1 Mg1 O2 180.000(2) . . ?
O241 Mg2 O241 179.1(3) 4 3 ?
O241 Mg2 O241 89.997(2) 4 . ?
O241 Mg2 O241 89.997(2) 3 . ?
O241 Mg2 O241 89.997(2) 4 2 ?
O241 Mg2 O241 89.997(2) 3 2 ?
O241 Mg2 O241 179.1(3) . 2 ?
O241 Mg2 O3 90.43(14) 4 . ?
O241 Mg2 O3 90.43(14) 3 . ?
O241 Mg2 O3 90.43(14) . . ?
O241 Mg2 O3 90.43(14) 2 . ?
O241 Mg2 O4 89.57(14) 4 . ?
O241 Mg2 O4 89.57(14) 3 . ?
O241 Mg2 O4 89.57(14) . . ?
O241 Mg2 O4 89.57(14) 2 . ?
O3 Mg2 O4 180 . . ?
O11 C11 C16 117.4(5) . . ?
O11 C11 C12 120.8(5) . . ?
C16 C11 C12 121.7(5) . . ?
C11 O11 H11 109.5 . . ?
C13 C12 C11 117.9(5) . . ?
C13 C12 C1 119.6(5) . 3_655 ?
C11 C12 C1 122.5(5) . 3_655 ?
C12 C13 C14 122.4(5) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C13 C14 C15 118.2(5) . . ?
C13 C14 C141 120.3(4) . . ?
C15 C14 C141 121.4(4) . . ?
C14 C141 N141 112.0(4) . . ?
C14 C141 H14A 109.2 . . ?
N141 C141 H14A 109.2 . . ?
C14 C141 H14B 109.2 . . ?
N141 C141 H14B 109.2 . . ?
H14A C141 H14B 107.9 . . ?
C142 N141 C141 116.1(4) . . ?
C142 N141 C145 105.5(4) . . ?
C141 N141 C145 112.3(4) . . ?
C142 N141 H141 107.5 . . ?
C141 N141 H141 107.5 . . ?
C145 N141 H141 107.5 . . ?
C143 C142 N141 107.8(5) . . ?
C143 C142 C146 112.3(5) . . ?
N141 C142 C146 110.0(4) . . ?
C143 C142 H142 108.9 . . ?
N141 C142 H142 108.9 . . ?
C146 C142 H142 108.9 . . ?
C142 C143 C144 104.0(4) . . ?
C142 C143 H14C 111 . . ?
C144 C143 H14C 111 . . ?
C142 C143 H14D 111 . . ?
C144 C143 H14D 111 . . ?
H14C C143 H14D 109 . . ?
C145 C144 C143 101.1(5) . . ?
C145 C144 H14E 111.5 . . ?
C143 C144 H14E 111.5 . . ?
C145 C144 H14F 111.5 . . ?
C143 C144 H14F 111.5 . . ?
H14E C144 H14F 109.4 . . ?
N141 C145 C144 102.4(4) . . ?
N141 C145 H14G 111.3 . . ?
C144 C145 H14G 111.3 . . ?
N141 C145 H14H 111.3 . . ?
C144 C145 H14H 111.3 . . ?
H14G C145 H14H 109.2 . . ?
O141 C146 O142 129.3(4) . . ?
O141 C146 C142 115.0(4) . . ?
O142 C146 C142 115.5(4) . . ?
C146 O141 Mg1 145.4(3) . . ?
C16 C15 C14 120.7(5) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C11 119.1(5) . . ?
C15 C16 C1 119.6(5) . . ?
C11 C16 C1 121.2(5) . . ?
C16 C1 C12 113.3(4) . 4_565 ?
C16 C1 H1A 108.9 . . ?
C12 C1 H1A 108.9 4_565 . ?
C16 C1 H1B 108.9 . . ?
C12 C1 H1B 108.9 4_565 . ?
H1A C1 H1B 107.7 . . ?
C26 C21 O21 118.7(4) . . ?
C26 C21 C22 122.6(4) . . ?
O21 C21 C22 118.6(4) . . ?
C21 O21 H21 109.5 . . ?
C23 C22 C21 117.4(4) . . ?
C23 C22 C2 121.1(4) . 4 ?
C21 C22 C2 121.5(4) . 4 ?
C24 C23 C22 121.3(4) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C25 C24 C23 118.8(4) . . ?
C25 C24 C241 121.8(4) . . ?
C23 C24 C241 119.4(4) . . ?
N241 C241 C24 113.3(3) . . ?
N241 C241 H24A 108.9 . . ?
C24 C241 H24A 108.9 . . ?
N241 C241 H24B 108.9 . . ?
C24 C241 H24B 108.9 . . ?
H24A C241 H24B 107.7 . . ?
C241 N241 C245 112.5(3) . . ?
C241 N241 C242 114.7(3) . . ?
C245 N241 C242 106.6(4) . . ?
C241 N241 H241 107.6 . . ?
C245 N241 H241 107.6 . . ?
C242 N241 H241 107.6 . . ?
N241 C242 C246 111.1(3) . . ?
N241 C242 C243 106.4(4) . . ?
C246 C242 C243 112.8(4) . . ?
N241 C242 H242 108.8 . . ?
C246 C242 H242 108.8 . . ?
C243 C242 H242 108.8 . . ?
C244 C243 C242 103.5(5) . . ?
C242 C243 C247 103.8(7) . . ?
C244 C243 H24C 111.1 . . ?
C242 C243 H24C 111.1 . . ?
C244 C243 H24D 111.1 . . ?
C242 C243 H24D 111.1 . . ?
H24C C243 H24D 109 . . ?
C247 C243 H24K 110.7 . . ?
C247 C243 H24L 110.5 . . ?
H24K C243 H24L 108.9 . . ?
C243 C244 C245 104.9(7) . . ?
C243 C244 H24E 110.8 . . ?
C245 C244 H24E 110.8 . . ?
C243 C244 H24F 110.8 . . ?
C245 C244 H24F 110.8 . . ?
H24E C244 H24F 108.9 . . ?
H24E C244 H24N 109.4 . . ?
C245 C247 C243 104.3(10) . . ?
C245 C247 H24I 110.9 . . ?
C243 C247 H24I 110.9 . . ?
C245 C247 H24J 110.9 . . ?
C243 C247 H24J 110.9 . . ?
H24I C247 H24J 108.9 . . ?
C247 C245 N241 108.6(7) . . ?
N241 C245 C244 103.5(5) . . ?
N241 C245 H24G 111.1 . . ?
C244 C245 H24G 111.1 . . ?
N241 C245 H24H 111.1 . . ?
C244 C245 H24H 111.1 . . ?
H24G C245 H24H 109 . . ?
C247 C245 H24M 112.8 . . ?
N241 C245 H24M 109.7 . . ?
C247 C245 H24N 108 . . ?
N241 C245 H24N 109.5 . . ?
H24M C245 H24N 108.2 . . ?
O241 C246 O242 128.4(4) . . ?
O241 C246 C242 116.1(4) . . ?
O242 C246 C242 115.5(4) . . ?
C246 O241 Mg2 145.6(3) . . ?
C26 C25 C24 121.7(4) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C21 C26 C25 118.1(4) . . ?
C21 C26 C2 121.5(4) . . ?
C25 C26 C2 120.3(4) . . ?
C22 C2 C26 112.1(3) 3 . ?
C22 C2 H2A 109.2 3 . ?
C26 C2 H2A 109.2 . . ?
C22 C2 H2B 109.2 3 . ?
C26 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?






#===END

