#------------------------------------------------------------------------------
#$Date: 2021-11-10 12:38:35 +0200 (Wed, 10 Nov 2021) $
#$Revision: 270573 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/51/1565170.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1565170
loop_
_publ_author_name
'Kerber, William D.'
'Hartnett, D. Sean'
'Wang, Aiqiu'
'Mafrice, Carson Hawkins'
'Siegler, Maxime A.'
_publ_section_title
;
 Enhanced relative stability of heterobimetallic Fe(II), Zn(II), and
 Mg(II) clusters supported by a µ-phenoxo bridge
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119547
_journal_paper_doi               10.1016/j.ica.2020.119547
_journal_volume                  506
_journal_year                    2020
_chemical_formula_moiety
'2(C16 H22 F Mg2 N2 O13), H12 Mg O6, 14(H2 O)'
_chemical_formula_sum            'C32 H84 F2 Mg5 N4 O46'
_chemical_formula_weight         1420.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                92.844(2)
_cell_angle_beta                 113.681(3)
_cell_angle_gamma                90.617(2)
_cell_formula_units_Z            1
_cell_length_a                   10.8336(3)
_cell_length_b                   11.3855(3)
_cell_length_c                   13.3069(4)
_cell_measurement_reflns_used    12221
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      72.03
_cell_measurement_theta_min      11.77
_cell_volume                     1500.45(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16068
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.872
_diffrn_reflns_theta_min         3.633
_diffrn_standards_decay_%        .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_exptl_absorpt_coefficient_mu    1.776
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       block
_exptl_crystal_F_000             750
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         8695
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0564P)²+0.3950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0907
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7952
_reflns_number_total             8695
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Kerber_1293_Structure1.cif
_cod_data_source_block           1
_cod_database_code               1565170
_shelx_shelxl_version_number     2014/7
_twin_information
;

 * * * CRYSALIS TWIN DATA REDUCTION FINALIZING (38.43 (release 21-03-2016)) * * *
Laue class: 1bar - Friedel mate is equivalent
Lattice type: P-lattice 
DC PROFFITRRPTWIN INFO: Step 1 - Loading orientation matrices (UB) of 2 components
 
DC PROFFITRRPTWIN INFO: Loading UB component 1
 
DC PROFFITRRPTWIN INFO: Loading UB component 2
 
DC PROFFITRRPTWIN INFO: Step 2 - Computing crossed twin laws
 
Twin law determination (relative to component 1)
Matrix 1 is taken from component 1 (  10.830   11.387   13.299    92.84   113.67    90.61)
Matrix 2 is taken from component 2 (  10.859   11.405   13.303    93.42   114.01    90.28)
Twin analysis: Component 1 with component 2
TL  =UB[1]-1*UB[2]:   0.9909  -0.0070  -0.0126    -0.0026   0.9979  -0.0063     0.0271   0.0201   1.0094   det 0.998544
TL-1=UB[2]*UB[1]-1:   1.0089   0.0069   0.0127     0.0024   1.0020   0.0063    -0.0271  -0.0202   0.9902   det 1.001458
Rot= 1.4988 deg around the following vectors: 
Reciprocal space (hkl): 0.6081 -0.7923 -0.0493
Direct space (uvw)    : 0.6868 -0.7088 0.1613
 
DC PROFFITRRPTWIN INFO: Step 3 - Loading reflections of 2 components
 
DC PROFFITRRPTWIN ALL INFO: Component 1
DC PROFFITRRPTWIN INFO: Face list of component 1 
  1:  -1.5307  -6.9078  -0.9665  d=   0.0682
  2:  -6.7756   1.4784   4.7299  d=   0.1300
  3:  -5.1865   4.5548   4.5825  d=   0.1267
  4:   5.1402   4.9048  -1.8948  d=   0.0884
  5:   5.1487  -4.5866   0.0899  d=   0.1196
  6:   1.2218  -2.5064   6.8569  d=   0.0887
  7:  -5.1515   3.2183   6.5184  d=   0.1301
  8:  -5.3842   4.5982   0.8614  d=   0.1305
  9:   1.0440   0.8001  -8.3225  d=   0.0917
 10:   4.9985   2.9994   2.0003  d=   0.0887
 11:   6.9989  -0.9985  -1.9985  d=   0.1200
 12:  -0.9988  -4.9978  -4.9990  d=   0.0898
 13:  -1.9996  -6.0000   4.9980  d=   0.1186
 14:   3.9996   4.0012  -6.9972  d=   0.0959
 15:   1.9996   6.0000  -4.9980  d=   0.1051
 16:   5.9995   1.0021  -6.9971  d=   0.1298
 17:   0.0010  -0.9979  -7.9978  d=   0.0831
 18:   2.0002   3.0014  -7.9973  d=   0.0926
 19:   2.9996  -5.9990   2.9993  d=   0.1157
 20:   2.9987  -0.0011   5.9988  d=   0.0953
DC PROFFITRRPTWIN ALL INFO: Component 2
DC PROFFITRRPTWIN INFO: Face list of component 2 
  1:  -1.6039  -6.9313  -0.7761  d=   0.0682
  2:  -6.7658   1.4948   4.8375  d=   0.1300
  3:  -5.1433   4.5802   4.5864  d=   0.1267
  4:   5.1955   4.9150  -2.1146  d=   0.0884
  5:   5.1642  -4.5827   0.0420  d=   0.1196
  6:   1.3025  -2.4650   6.8073  d=   0.0887
  7:  -5.0926   3.2534   6.5294  d=   0.1301
  8:  -5.3896   4.5997   0.9062  d=   0.1305
  9:   0.9533   0.7515  -8.2856  d=   0.0917
 10:   5.0888   3.0301   1.7847  d=   0.0887
 11:   7.0289  -0.9962  -2.1485  d=   0.1200
 12:  -1.1053  -5.0417  -4.8222  d=   0.0898
 13:  -1.9951  -5.9851   5.1244  d=   0.1186
 14:   3.9739   3.9745  -7.1180  d=   0.0959
 15:   1.9951   5.9851  -5.1244  d=   0.1051
 16:   5.9710   0.9743  -7.1115  d=   0.1298
 17:  -0.1072  -1.0505  -7.8995  d=   0.0831
 18:   1.9372   2.9616  -8.0339  d=   0.0926
 19:   3.0232  -5.9846   3.0097  d=   0.1157
 20:   3.1014   0.0442   5.8588  d=   0.0953
 
DC PROFFITRRPTWIN INFO: Step 4 - Analysing composite reflections of 2 components
 
Component 1: 17718 observations read
Component 2: 17579 observations read

27652 composite observations collected (20130 fully isolated, 7522 overlapped), 52 skipped due to one or more missing parts and 38 skipped due to I/sig<-3.0


OVERLAP STATISTICS

2 COMPONENTS

COMPONENTS 1, 2
 Overlap factor | # in range | % of all obs 
 -------------- | ---------- | ------------ 
   0.00 - 0.20  |       3634 |    13.1 <--- ALMOST SEPARATED
   0.20 - 0.40  |       2237 |     8.1
   0.40 - 0.60  |        954 |     3.5
   0.60 - 0.80  |        482 |     1.7
   0.80 - 1.00  |        215 |     0.8 <--- FULLY OVERLAPPED
 -------------- | ---------- | ------------ 
      Total     |       7522 |    27.2

 
DC PROFFITRRPTWIN INFO: Step 5 - Scaling data & analysing twin ratios of 2 components
 
Computed twin ratios:
Twin 1: 94.00% (8434 common observations, 2645 merged)
Twin 2: 6.00% (5455 common observations, 2645 merged)

Preparing data for SCALE3 ABSPACK...

SCALING COMPONENT 1

16016 of 17659 reflections used for ABSPACK refinement
PROFFIT INFO: Inet (after scale3 abspack): min=-136859.1563 max=39508968.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=75.7644 max=171132.6719


SCALING COMPONENT 2

16026 of 17515 reflections used for ABSPACK refinement
PROFFIT INFO: Inet (after scale3 abspack): min=-8794556.0000 max=39508968.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=73.2553 max=171132.6719
PROFFIT INFO: 359 observations on 'bad frames' rejected

Computed twin ratios:
Twin 1: 95.48% (8418 common observations, 2639 merged)
Twin 2: 4.52% (5362 common observations, 2639 merged)

DC PROFFITRRPTWIN INFO: Determining HKLF4 overlap threshold for completeness requirement (>=80.0%)
DC PROFFITRRPTWIN INFO: HKLF4 overlap threshold kept - 0.40

DC PROFFITRRPTWIN INFO: Step 6 - Decomposed intensities statistics (HKLF4)
 
COMPONENT 1

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P-1
                       #        #        #      average    mean      mean        
          intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
---------------------------------------------------------------------------------------------
  39508968-  2581075     1589     1589      564    2.8   5608723.79   125.60    0.032    0.033
   2580578-  1430148     1690     1690      564    3.0   1913083.64    69.43    0.034    0.037
   1429876-   913214     1644     1644      564    2.9   1162644.28    53.75    0.035    0.038
    913059-   593390     1631     1631      564    2.9    742443.62    43.88    0.037    0.041
    593010-   373569     1585     1585      564    2.8    475160.10    34.14    0.045    0.047
    373461-   214020     1601     1601      564    2.8    288065.27    25.86    0.048    0.052
    213858-   113127     1595     1595      564    2.8    161971.72    18.37    0.059    0.061
    113123-    50501     1624     1624      564    2.9     79510.42    11.31    0.083    0.088
     50495-    16522     1540     1540      564    2.7     31576.24     5.71    0.153    0.161
     16490-    -5562     1517     1517      566    2.7      7209.39     1.51    0.396    0.419
-------------------------------------------------------------------------------------------
  39508968-    -5562    16016    16016     5642    2.8   1057008.07    39.41    0.036    0.038
 

Statistics vs resolution - point group symmetry: P-1
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69     1457     1457      564             2.6   3243582.71    98.93    0.036    0.038     0.007
1.69-1.36     1170     1170      564             2.1   1774882.38    50.17    0.029    0.029     0.013
1.36-1.20     2171     2171      564             3.8   1382342.09    41.69    0.040    0.046     0.017
1.20-1.09     2005     2005      564             3.6    926786.65    32.88    0.036    0.040     0.020
1.09-1.02     1767     1767      564             3.1    699479.68    28.63    0.030    0.033     0.024
1.02-0.96     1754     1754      564             3.1    737880.05    30.68    0.028    0.031     0.022
0.96-0.91     1628     1628      564             2.9    654742.16    30.34    0.035    0.037     0.022
0.91-0.87     1508     1508      564             2.7    476332.34    28.27    0.036    0.038     0.025
0.87-0.84     1386     1386      564             2.5    398505.33    28.64    0.051    0.052     0.025
0.84-0.81     1170     1170      566             2.1    342288.06    30.53    0.046    0.048     0.023
------------------------------------------------------------------------------------------------------
 inf-0.81    16016    16016     5642             2.8   1057008.07    39.41    0.036    0.038     0.016
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P-1
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69     1457      646      564   87.3      2.6   3243582.71   157.95    0.036    0.005
1.69-1.36     1170      598      564   94.3      2.1   1774882.38    72.61    0.029    0.009
1.36-1.20     2171      585      564   96.4      3.8   1382342.09    84.02    0.040    0.009
1.20-1.09     2005      579      564   97.4      3.6    926786.65    63.66    0.036    0.011
1.09-1.02     1767      580      564   97.2      3.1    699479.68    51.67    0.030    0.013
1.02-0.96     1754      577      564   97.7      3.1    737880.05    55.24    0.028    0.013
0.96-0.91     1628      581      564   97.1      2.9    654742.16    53.01    0.035    0.013
0.91-0.87     1508      578      564   97.6      2.7    476332.34    47.76    0.036    0.015
0.87-0.84     1386      579      564   97.4      2.5    398505.33    46.22    0.051    0.016
0.84-0.81     1170      599      566   94.5      2.1    342288.06    46.55    0.046    0.015
--------------------------------------------------------------------------------------------
 inf-0.81    16016     5903     5642   95.6      2.8   1057008.07    68.07    0.036    0.010
DC PROFFITRRPTWIN INFO: Step 7 - Generating output files
 
HKLF 4
Reflections read=17657, from those 16015 with overlapping factor < 0.400 written to file D:\Data\xs0936a\xs0936a_max_abs_twin1_hklf4.hkl, 1642 skipped
Use the HKLF 4 file(s) for structure solution.

HKLF 5 merged
RINT ANALYSIS FOR ALL HKLF5 REFLECTIONS
 Components measured    kept     unique redundancy F2/sig(F2) Rint      Rsigma
------------------------------------------------------------------------------
1,2          17658     16068      8723     1.84     38.49     0.021     0.017

RINT ANALYSIS FOR OVERLAPPED REFLECTIONS
 Components measured    kept     unique redundancy F2/sig(F2) Rint      Rsigma
------------------------------------------------------------------------------
1,2           7302      6573      4023     1.63     42.35     0.022     0.015

RINT ANALYSIS FOR ISOLATED REFLECTIONS
 Component measured     kept     unique redundancy F2/sig(F2) Rint      Rsigma
------------------------------------------------------------------------------
     1       10356      9495      4700     2.02     35.50     0.020     0.018
     2           0         0         0     0.00      0.00     0.000     0.000

8723 merged reflections saved into file: D:\Data\xs0936a\xs0936a_max_abs_twin1_hklf5.hkl

Use this hkl file in SHELXL with BASF instruction, which has (components minus 1) entries, and HKLF 5 instruction.
E.g. Two component twin: 'BASF n2' in .ins file, BASF n1 can be computed as n1 = 1.0 - n2.
E.g. Three component twin: 'BASF n2 n3' in .ins file, BASF n1 can be computed as n1 = 1.0 - (n2 + n3).

BASF 0.04522 
;
_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'
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
Mg1 Mg 0.68244(4) 0.74519(4) 0.33933(4) 0.01047(11) Uani 1 1 d . . . . .
O1W O 0.82466(11) 0.87620(9) 0.39371(8) 0.0165(2) Uani 1 1 d D . . . .
H1W1 H 0.860(2) 0.9025(18) 0.4617(16) 0.025 Uiso 1 1 d D U . . .
H1W2 H 0.880(2) 0.8917(18) 0.3696(16) 0.025 Uiso 1 1 d D U . . .
O2W O 0.70666(11) 0.72865(10) 0.18956(8) 0.0163(2) Uani 1 1 d D . . . .
H2W1 H 0.7801(19) 0.7100(18) 0.1860(16) 0.024 Uiso 1 1 d D U . . .
H2W2 H 0.6586(19) 0.7538(18) 0.1289(16) 0.024 Uiso 1 1 d D U . . .
Mg2 Mg 0.83519(4) 0.76505(4) 0.64786(3) 0.01019(11) Uani 1 1 d . . . . .
O3W O 1.00332(10) 0.77702(10) 0.80131(8) 0.0158(2) Uani 1 1 d D . . . .
H3W1 H 1.012(2) 0.7449(18) 0.8553(16) 0.024 Uiso 1 1 d D U . . .
H3W2 H 1.075(2) 0.8077(18) 0.8105(16) 0.024 Uiso 1 1 d D U . . .
O4W O 0.92413(11) 0.63439(9) 0.59712(8) 0.0169(2) Uani 1 1 d D . . . .
H4W1 H 1.0057(19) 0.6157(19) 0.6239(16) 0.025 Uiso 1 1 d D U . . .
H4W2 H 0.894(2) 0.6103(18) 0.5284(16) 0.025 Uiso 1 1 d D U . . .
C1 C 0.74981(14) 0.50095(12) 0.31894(11) 0.0122(3) Uani 1 1 d . . . . .
C2 C 0.59795(14) 0.49877(12) 0.25118(11) 0.0139(3) Uani 1 1 d . . . . .
H2A H 0.5802 0.5042 0.1726 0.017 Uiso 1 1 calc R U . . .
H2B H 0.5578 0.4232 0.2592 0.017 Uiso 1 1 calc R U . . .
C3 C 0.41060(14) 0.63509(12) 0.19723(11) 0.0131(3) Uani 1 1 d . . . . .
H3A H 0.3310 0.6037 0.2072 0.016 Uiso 1 1 calc R U . . .
H3B H 0.4070 0.6014 0.1260 0.016 Uiso 1 1 calc R U . . .
C4 C 0.40290(14) 0.76881(12) 0.19320(11) 0.0121(3) Uani 1 1 d . . . . .
C5 C 0.50631(14) 0.56069(12) 0.38163(11) 0.0127(3) Uani 1 1 d . . . . .
H5A H 0.5892 0.5284 0.4363 0.015 Uiso 1 1 calc R U . . .
H5B H 0.4358 0.4970 0.3561 0.015 Uiso 1 1 calc R U . . .
C6 C 0.46103(14) 0.65959(12) 0.43686(11) 0.0123(3) Uani 1 1 d . . . . .
C7 C 0.33270(14) 0.65600(13) 0.43755(11) 0.0152(3) Uani 1 1 d . . . . .
H7 H 0.2689 0.5952 0.3969 0.018 Uiso 1 1 calc R U . . .
C8 C 0.29998(14) 0.74234(14) 0.49829(11) 0.0158(3) Uani 1 1 d . . . . .
C9 C 0.38878(14) 0.83248(13) 0.55800(11) 0.0149(3) Uani 1 1 d . . . . .
H9 H 0.3636 0.8898 0.6000 0.018 Uiso 1 1 calc R U . . .
C10 C 0.51666(14) 0.83830(12) 0.55592(11) 0.0120(3) Uani 1 1 d . . . . .
C11 C 0.55375(13) 0.75170(12) 0.49510(10) 0.0111(3) Uani 1 1 d . . . . .
C12 C 0.61332(14) 0.93997(12) 0.61307(11) 0.0127(3) Uani 1 1 d . . . . .
H12A H 0.6410 0.9770 0.5593 0.015 Uiso 1 1 calc R U . . .
H12B H 0.5664 0.9995 0.6403 0.015 Uiso 1 1 calc R U . . .
C13 C 0.70178(14) 0.85860(12) 0.79415(11) 0.0132(3) Uani 1 1 d . . . . .
H13A H 0.6122 0.8864 0.7862 0.016 Uiso 1 1 calc R U . . .
H13B H 0.7689 0.8900 0.8665 0.016 Uiso 1 1 calc R U . . .
C14 C 0.69938(13) 0.72471(12) 0.79129(11) 0.0112(3) Uani 1 1 d . . . . .
C15 C 0.83369(14) 1.00515(12) 0.74478(12) 0.0144(3) Uani 1 1 d . . . . .
H15A H 0.8933 0.9981 0.8232 0.017 Uiso 1 1 calc R U . . .
H15B H 0.7850 1.0793 0.7386 0.017 Uiso 1 1 calc R U . . .
C16 C 0.91912(14) 1.00966(12) 0.67756(11) 0.0121(3) Uani 1 1 d . . . . .
N1 N 0.53387(11) 0.59667(10) 0.28631(9) 0.0111(2) Uani 1 1 d . . . . .
N2 N 0.73556(11) 0.90501(10) 0.70669(9) 0.0111(2) Uani 1 1 d . . . . .
O1 O 0.80523(9) 0.59465(8) 0.37615(8) 0.0124(2) Uani 1 1 d . . . . .
O2 O 0.81164(10) 0.41184(9) 0.30999(8) 0.0159(2) Uani 1 1 d . . . . .
O3 O 0.50840(10) 0.83093(9) 0.25008(8) 0.0134(2) Uani 1 1 d . . . . .
O4 O 0.29306(10) 0.80743(9) 0.12975(8) 0.0159(2) Uani 1 1 d . . . . .
O5 O 0.67738(9) 0.75604(8) 0.49383(7) 0.01098(19) Uani 1 1 d . . . . .
O6 O 0.74522(10) 0.67001(8) 0.72872(8) 0.0124(2) Uani 1 1 d . . . . .
O7 O 0.65758(10) 0.67633(9) 0.85455(8) 0.0146(2) Uani 1 1 d . . . . .
O8 O 0.92112(10) 0.91842(8) 0.61909(8) 0.0125(2) Uani 1 1 d . . . . .
O9 O 0.98736(10) 1.10192(9) 0.68812(8) 0.0163(2) Uani 1 1 d . . . . .
F1 F 0.17418(8) 0.73755(9) 0.49977(7) 0.0219(2) Uani 1 1 d . . . . .
Mg3 Mg 0.0000 0.5000 0.0000 0.01150(14) Uani 1 2 d S . P . .
O5W O 0.08896(11) 0.50362(10) 0.16750(8) 0.0166(2) Uani 1 1 d D . . . .
H5W1 H 0.064(2) 0.5464(18) 0.2074(17) 0.025 Uiso 1 1 d D U . . .
H5W2 H 0.139(2) 0.4537(17) 0.2056(17) 0.025 Uiso 1 1 d D U . . .
O6W O 0.17821(10) 0.46286(9) -0.01129(8) 0.0150(2) Uani 1 1 d D . . . .
H6W1 H 0.219(2) 0.5130(17) -0.0280(16) 0.022 Uiso 1 1 d D U . . .
H6W2 H 0.240(2) 0.4238(17) 0.0396(16) 0.022 Uiso 1 1 d D U . . .
O7W O -0.04347(11) 0.31508(9) -0.00737(8) 0.0136(2) Uani 1 1 d D . . . .
H7W1 H 0.0036(19) 0.2715(17) -0.0255(16) 0.020 Uiso 1 1 d D U . . .
H7W2 H -0.1228(19) 0.2886(17) -0.0430(16) 0.020 Uiso 1 1 d D U . . .
O8W O 0.57801(12) 0.02187(10) 0.14314(9) 0.0206(2) Uani 1 1 d D . . . .
H8W1 H 0.552(2) -0.0372(18) 0.1703(18) 0.031 Uiso 1 1 d D U . . .
H8W2 H 0.645(2) 0.0506(19) 0.1969(18) 0.031 Uiso 1 1 d D U . . .
O9W O 0.46829(11) 0.22107(10) 0.02117(9) 0.0179(2) Uani 1 1 d D . . . .
H9W1 H 0.431(2) 0.2504(18) 0.0584(17) 0.027 Uiso 1 1 d D U . . .
H9W2 H 0.489(2) 0.1527(17) 0.0456(17) 0.027 Uiso 1 1 d D U . . .
O10W O 0.98459(11) 0.65014(9) 0.27756(9) 0.0166(2) Uani 1 1 d D . . . .
H0W3 H 1.021(2) 0.7161(17) 0.3050(17) 0.025 Uiso 1 1 d D U . . .
H0W4 H 0.957(2) 0.6254(17) 0.3216(17) 0.025 Uiso 1 1 d D U . . .
O11W O 0.89772(12) 0.82797(10) 0.08118(9) 0.0206(2) Uani 1 1 d D . . . .
H1W3 H 0.858(2) 0.8895(19) 0.0589(17) 0.031 Uiso 1 1 d D U . . .
H1W4 H 0.934(2) 0.839(2) 0.1447(17) 0.031 Uiso 1 1 d D U . . .
O12W O 0.71223(12) 0.35795(10) 0.08005(9) 0.0210(2) Uani 1 1 d D . . . .
H2W3 H 0.742(2) 0.366(2) 0.1495(17) 0.032 Uiso 1 1 d D U . . .
H2W4 H 0.644(2) 0.3161(19) 0.0634(17) 0.032 Uiso 1 1 d D U . . .
O13W O 0.79785(12) 0.15502(10) 0.28432(9) 0.0211(2) Uani 1 1 d D . . . .
H3W3 H 0.797(2) 0.2239(18) 0.3072(18) 0.032 Uiso 1 1 d D U . . .
H3W4 H 0.872(2) 0.1271(18) 0.3295(18) 0.032 Uiso 1 1 d D U . . .
O14W O 0.76685(13) 0.03585(12) 0.03672(11) 0.0294(3) Uani 1 1 d D . . . .
H4W3 H 0.700(2) 0.023(2) 0.052(2) 0.044 Uiso 1 1 d D U . . .
H4W4 H 0.738(2) 0.079(2) -0.0192(19) 0.044 Uiso 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1W Mg1 O3 103.29(5) . .
O1W Mg1 O5 87.63(4) . .
O3 Mg1 O5 100.42(4) . .
O1W Mg1 O2W 90.12(4) . .
O3 Mg1 O2W 84.97(4) . .
O5 Mg1 O2W 174.51(5) . .
O1W Mg1 O1 100.84(4) . .
O3 Mg1 O1 152.97(4) . .
O5 Mg1 O1 92.54(4) . .
O2W Mg1 O1 82.97(4) . .
O1W Mg1 N1 177.15(5) . .
O3 Mg1 N1 79.42(4) . .
O5 Mg1 N1 91.00(4) . .
O2W Mg1 N1 91.04(4) . .
O1 Mg1 N1 76.72(4) . .
Mg1 O1W H1W1 122.4(13) . .
Mg1 O1W H1W2 127.2(14) . .
H1W1 O1W H1W2 105.1(18) . .
Mg1 O2W H2W1 122.8(14) . .
Mg1 O2W H2W2 128.9(14) . .
H2W1 O2W H2W2 106.6(19) . .
O4W Mg2 O6 99.72(5) . .
O4W Mg2 O5 89.48(4) . .
O6 Mg2 O5 98.34(4) . .
O4W Mg2 O8 103.94(5) . .
O6 Mg2 O8 153.52(4) . .
O5 Mg2 O8 93.62(4) . .
O4W Mg2 O3W 89.19(5) . .
O6 Mg2 O3W 84.57(4) . .
O5 Mg2 O3W 176.97(4) . .
O8 Mg2 O3W 84.06(4) . .
O4W Mg2 N2 178.24(5) . .
O6 Mg2 N2 78.53(4) . .
O5 Mg2 N2 91.00(4) . .
O8 Mg2 N2 77.72(4) . .
O3W Mg2 N2 90.42(4) . .
Mg2 O3W H3W1 127.4(15) . .
Mg2 O3W H3W2 123.3(14) . .
H3W1 O3W H3W2 109(2) . .
Mg2 O4W H4W1 128.8(14) . .
Mg2 O4W H4W2 121.1(14) . .
H4W1 O4W H4W2 104.7(18) . .
O2 C1 O1 124.69(13) . .
O2 C1 C2 117.15(12) . .
O1 C1 C2 118.07(12) . .
N1 C2 C1 111.43(11) . .
N1 C2 H2A 109.3 . .
C1 C2 H2A 109.3 . .
N1 C2 H2B 109.3 . .
C1 C2 H2B 109.3 . .
H2A C2 H2B 108.0 . .
N1 C3 C4 113.15(11) . .
N1 C3 H3A 108.9 . .
C4 C3 H3A 108.9 . .
N1 C3 H3B 108.9 . .
C4 C3 H3B 108.9 . .
H3A C3 H3B 107.8 . .
O4 C4 O3 125.48(13) . .
O4 C4 C3 116.25(12) . .
O3 C4 C3 118.20(12) . .
N1 C5 C6 113.68(11) . .
N1 C5 H5A 108.8 . .
C6 C5 H5A 108.8 . .
N1 C5 H5B 108.8 . .
C6 C5 H5B 108.8 . .
H5A C5 H5B 107.7 . .
C7 C6 C11 120.17(13) . .
C7 C6 C5 120.72(12) . .
C11 C6 C5 118.94(12) . .
C8 C7 C6 118.86(13) . .
C8 C7 H7 120.6 . .
C6 C7 H7 120.6 . .
F1 C8 C9 118.73(13) . .
F1 C8 C7 118.61(13) . .
C9 C8 C7 122.66(13) . .
C8 C9 C10 118.92(13) . .
C8 C9 H9 120.5 . .
C10 C9 H9 120.5 . .
C9 C10 C11 120.04(13) . .
C9 C10 C12 120.79(12) . .
C11 C10 C12 119.09(12) . .
O5 C11 C10 120.32(12) . .
O5 C11 C6 120.34(12) . .
C10 C11 C6 119.33(12) . .
N2 C12 C10 113.13(11) . .
N2 C12 H12A 109.0 . .
C10 C12 H12A 109.0 . .
N2 C12 H12B 109.0 . .
C10 C12 H12B 109.0 . .
H12A C12 H12B 107.8 . .
N2 C13 C14 112.51(11) . .
N2 C13 H13A 109.1 . .
C14 C13 H13A 109.1 . .
N2 C13 H13B 109.1 . .
C14 C13 H13B 109.1 . .
H13A C13 H13B 107.8 . .
O7 C14 O6 124.44(13) . .
O7 C14 C13 117.40(12) . .
O6 C14 C13 118.09(11) . .
N2 C15 C16 111.39(11) . .
N2 C15 H15A 109.3 . .
C16 C15 H15A 109.3 . .
N2 C15 H15B 109.3 . .
C16 C15 H15B 109.3 . .
H15A C15 H15B 108.0 . .
O9 C16 O8 124.51(12) . .
O9 C16 C15 116.91(12) . .
O8 C16 C15 118.49(12) . .
C2 N1 C3 113.21(10) . .
C2 N1 C5 108.43(11) . .
C3 N1 C5 111.42(10) . .
C2 N1 Mg1 106.22(8) . .
C3 N1 Mg1 107.94(8) . .
C5 N1 Mg1 109.45(8) . .
C13 N2 C15 113.54(11) . .
C13 N2 C12 111.54(10) . .
C15 N2 C12 109.00(11) . .
C13 N2 Mg2 108.09(8) . .
C15 N2 Mg2 105.32(8) . .
C12 N2 Mg2 109.10(8) . .
C1 O1 Mg1 115.01(9) . .
C4 O3 Mg1 118.12(9) . .
C11 O5 Mg2 114.60(8) . .
C11 O5 Mg1 115.76(8) . .
Mg2 O5 Mg1 129.57(5) . .
C14 O6 Mg2 118.85(9) . .
C16 O8 Mg2 115.44(8) . .
O5W Mg3 O5W 180.0 2_565 .
O5W Mg3 O6W 88.47(4) 2_565 .
O5W Mg3 O6W 91.53(4) . .
O5W Mg3 O6W 91.53(4) 2_565 2_565
O5W Mg3 O6W 88.47(4) . 2_565
O6W Mg3 O6W 180.0 . 2_565
O5W Mg3 O7W 89.42(4) 2_565 .
O5W Mg3 O7W 90.58(4) . .
O6W Mg3 O7W 89.12(4) . .
O6W Mg3 O7W 90.88(4) 2_565 .
O5W Mg3 O7W 90.58(4) 2_565 2_565
O5W Mg3 O7W 89.42(4) . 2_565
O6W Mg3 O7W 90.88(4) . 2_565
O6W Mg3 O7W 89.12(4) 2_565 2_565
O7W Mg3 O7W 180.0 . 2_565
Mg3 O5W H5W1 122.9(14) . .
Mg3 O5W H5W2 126.8(14) . .
H5W1 O5W H5W2 108.6(19) . .
Mg3 O6W H6W1 120.4(14) . .
Mg3 O6W H6W2 120.6(13) . .
H6W1 O6W H6W2 105.8(18) . .
Mg3 O7W H7W1 116.9(14) . .
Mg3 O7W H7W2 119.6(14) . .
H7W1 O7W H7W2 105.2(18) . .
H8W1 O8W H8W2 103.2(19) . .
H9W1 O9W H9W2 104.2(19) . .
H0W3 O10W H0W4 104.9(19) . .
H1W3 O11W H1W4 105(2) . .
H2W3 O12W H2W4 103(2) . .
H3W3 O13W H3W4 106(2) . .
H4W3 O14W H4W4 105(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1W 2.0175(11) .
Mg1 O3 2.0674(11) .
Mg1 O5 2.0761(10) .
Mg1 O2W 2.1119(11) .
Mg1 O1 2.1345(11) .
Mg1 N1 2.2042(12) .
O1W H1W1 0.864(19) .
O1W H1W2 0.807(19) .
O2W H2W1 0.844(19) .
O2W H2W2 0.833(19) .
Mg2 O4W 2.0127(11) .
Mg2 O6 2.0528(10) .
Mg2 O5 2.0724(10) .
Mg2 O8 2.0928(11) .
Mg2 O3W 2.1179(11) .
Mg2 N2 2.2156(12) .
O3W H3W1 0.796(19) .
O3W H3W2 0.809(19) .
O4W H4W1 0.844(19) .
O4W H4W2 0.867(19) .
C1 O2 1.2485(18) .
C1 O1 1.2715(17) .
C1 C2 1.5250(18) .
C2 N1 1.4727(17) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 N1 1.4739(17) .
C3 C4 1.5281(19) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 O4 1.2503(18) .
C4 O3 1.2704(17) .
C5 N1 1.4896(16) .
C5 C6 1.5060(18) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.394(2) .
C6 C11 1.407(2) .
C7 C8 1.380(2) .
C7 H7 0.9500 .
C8 F1 1.3714(16) .
C8 C9 1.376(2) .
C9 C10 1.3977(19) .
C9 H9 0.9500 .
C10 C11 1.4068(19) .
C10 C12 1.5040(19) .
C11 O5 1.3467(16) .
C12 N2 1.4831(17) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 N2 1.4719(16) .
C13 C14 1.5226(19) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 O7 1.2505(17) .
C14 O6 1.2708(17) .
C15 N2 1.4734(17) .
C15 C16 1.5258(18) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 O9 1.2469(17) .
C16 O8 1.2723(17) .
Mg3 O5W 2.0403(10) 2_565
Mg3 O5W 2.0403(10) .
Mg3 O6W 2.0429(10) .
Mg3 O6W 2.0429(10) 2_565
Mg3 O7W 2.1413(10) .
Mg3 O7W 2.1413(10) 2_565
O5W H5W1 0.828(19) .
O5W H5W2 0.832(19) .
O6W H6W1 0.812(19) .
O6W H6W2 0.881(19) .
O7W H7W1 0.810(19) .
O7W H7W2 0.841(18) .
O8W H8W1 0.88(2) .
O8W H8W2 0.84(2) .
O9W H9W1 0.820(19) .
O9W H9W2 0.856(19) .
O10W H0W3 0.838(19) .
O10W H0W4 0.817(19) .
O11W H1W3 0.83(2) .
O11W H1W4 0.78(2) .
O12W H2W3 0.85(2) .
O12W H2W4 0.82(2) .
O13W H3W3 0.83(2) .
O13W H3W4 0.86(2) .
O14W H4W3 0.84(2) .
O14W H4W4 0.87(2) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W1 O8 0.864(19) 1.925(19) 2.7651(14) 163.8(19) .
O1W H1W2 O9 0.807(19) 1.884(19) 2.6818(14) 170(2) 2_776
O2W H2W1 O10W 0.844(19) 2.192(19) 2.9267(15) 145.5(18) .
O2W H2W2 O9W 0.833(19) 1.95(2) 2.7743(15) 168(2) 2_665
O3W H3W1 O7W 0.796(19) 2.06(2) 2.8539(14) 172(2) 2_666
O3W H3W2 O13W 0.809(19) 2.259(19) 2.9258(15) 140.1(18) 2_766
O4W H4W1 O2 0.844(19) 1.852(19) 2.6934(14) 175(2) 2_766
O4W H4W2 O1 0.867(19) 1.860(19) 2.7062(14) 165(2) .
O5W H5W1 O10W 0.828(19) 1.888(19) 2.7084(14) 171(2) 1_455
O5W H5W2 O6 0.832(19) 1.895(19) 2.7197(14) 171(2) 2_666
O6W H6W1 O12W 0.812(19) 1.918(19) 2.7229(15) 171(2) 2_665
O6W H6W2 O7 0.881(19) 1.857(19) 2.7267(15) 169.1(19) 2_666
O7W H7W1 O11W 0.810(19) 1.885(19) 2.6931(15) 175(2) 2_665
O7W H7W2 O4 0.841(18) 2.013(19) 2.8399(15) 167.6(19) 2_565
O8W H8W1 O3 0.88(2) 2.04(2) 2.9075(15) 173(2) 1_545
O8W H8W2 O13W 0.84(2) 1.94(2) 2.7470(16) 160(2) .
O9W H9W1 O7 0.820(19) 1.94(2) 2.7593(14) 179(2) 2_666
O9W H9W2 O8W 0.856(19) 2.01(2) 2.8398(16) 162(2) .
O10W H0W4 O1 0.817(19) 2.08(2) 2.8283(14) 152(2) .
O11W H1W3 O14W 0.83(2) 1.92(2) 2.7385(17) 168(2) 1_565
O11W H1W4 O9 0.78(2) 2.11(2) 2.8770(15) 169(2) 2_776
O12W H2W3 O2 0.85(2) 2.00(2) 2.8375(15) 171(2) .
O12W H2W4 O9W 0.82(2) 2.04(2) 2.8555(16) 176(2) .
O13W H3W3 O2 0.83(2) 2.14(2) 2.9222(15) 157(2) .
O13W H3W3 F1 0.83(2) 2.48(2) 2.9642(14) 118.7(18) 2_666
O13W H3W4 O8 0.86(2) 2.15(2) 2.9392(15) 153(2) 2_766
O14W H4W3 O8W 0.84(2) 2.12(2) 2.9255(17) 160(2) .
O14W H4W4 O4 0.87(2) 1.94(2) 2.7883(16) 169(2) 2_665
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
O2 C1 C2 N1 167.97(12) . . . .
O1 C1 C2 N1 -15.28(17) . . . .
N1 C3 C4 O4 -170.44(11) . . . .
N1 C3 C4 O3 12.37(17) . . . .
N1 C5 C6 C7 116.26(14) . . . .
N1 C5 C6 C11 -68.53(16) . . . .
C11 C6 C7 C8 -1.6(2) . . . .
C5 C6 C7 C8 173.57(13) . . . .
C6 C7 C8 F1 -179.21(12) . . . .
C6 C7 C8 C9 0.3(2) . . . .
F1 C8 C9 C10 -179.42(12) . . . .
C7 C8 C9 C10 1.1(2) . . . .
C8 C9 C10 C11 -1.2(2) . . . .
C8 C9 C10 C12 175.48(12) . . . .
C9 C10 C11 O5 -179.20(12) . . . .
C12 C10 C11 O5 4.10(19) . . . .
C9 C10 C11 C6 -0.1(2) . . . .
C12 C10 C11 C6 -176.78(12) . . . .
C7 C6 C11 O5 -179.41(12) . . . .
C5 C6 C11 O5 5.34(19) . . . .
C7 C6 C11 C10 1.5(2) . . . .
C5 C6 C11 C10 -173.77(12) . . . .
C9 C10 C12 N2 114.48(14) . . . .
C11 C10 C12 N2 -68.85(15) . . . .
N2 C13 C14 O7 -172.46(11) . . . .
N2 C13 C14 O6 10.57(17) . . . .
N2 C15 C16 O9 166.88(12) . . . .
N2 C15 C16 O8 -16.31(18) . . . .
C1 C2 N1 C3 151.51(11) . . . .
C1 C2 N1 C5 -84.31(13) . . . .
C1 C2 N1 Mg1 33.24(12) . . . .
C4 C3 N1 C2 -135.74(11) . . . .
C4 C3 N1 C5 101.74(13) . . . .
C4 C3 N1 Mg1 -18.46(12) . . . .
C6 C5 N1 C2 170.83(11) . . . .
C6 C5 N1 C3 -63.93(14) . . . .
C6 C5 N1 Mg1 55.37(12) . . . .
C14 C13 N2 C15 -135.80(12) . . . .
C14 C13 N2 C12 100.57(13) . . . .
C14 C13 N2 Mg2 -19.36(13) . . . .
C16 C15 N2 C13 150.27(12) . . . .
C16 C15 N2 C12 -84.73(13) . . . .
C16 C15 N2 Mg2 32.21(13) . . . .
C10 C12 N2 C13 -63.56(14) . . . .
C10 C12 N2 C15 170.29(10) . . . .
C10 C12 N2 Mg2 55.77(12) . . . .
O2 C1 O1 Mg1 163.45(11) . . . .
C2 C1 O1 Mg1 -13.03(14) . . . .
O4 C4 O3 Mg1 -175.12(10) . . . .
C3 C4 O3 Mg1 1.79(15) . . . .
C10 C11 O5 Mg2 54.19(15) . . . .
C6 C11 O5 Mg2 -124.91(11) . . . .
C10 C11 O5 Mg1 -128.45(11) . . . .
C6 C11 O5 Mg1 52.45(15) . . . .
O7 C14 O6 Mg2 -170.97(10) . . . .
C13 C14 O6 Mg2 5.77(15) . . . .
O9 C16 O8 Mg2 165.27(11) . . . .
C15 C16 O8 Mg2 -11.28(16) . . . .
