#------------------------------------------------------------------------------
#$Date: 2017-07-12 01:52:45 +0300 (Wed, 12 Jul 2017) $
#$Revision: 198649 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/62/4126271.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_4126271
loop_
_publ_author_name
'Anker, Mathew D.'
'Kefalidis, Christos E.'
'Yang, Yan'
'Fang, Jian'
'Hill, Michael S.'
'Mahon, Mary F.'
'Maron, Laurent'
_publ_section_title
;
 Alkaline Earth-centered CO Homologation, Reduction and Amine
 Carbonylation.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b04926
_journal_year                    2017
_chemical_formula_moiety         'C66 H98 Mg2 N6 O2'
_chemical_formula_sum            'C69.5 H102 Mg2 N6 O2'
_chemical_formula_weight         1102.18
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-09-07
_audit_creation_method
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_cell_angle_alpha                90
_cell_angle_beta                 95.8960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.9593(2)
_cell_length_b                   14.3504(2)
_cell_length_c                   18.5552(3)
_cell_measurement_reflns_used    9287
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.1950
_cell_measurement_theta_min      3.0160
_cell_volume                     3432.48(9)
_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    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25278
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.467
_diffrn_reflns_theta_min         3.902
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_description       block
_exptl_crystal_F_000             1202
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.089
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0764P)²+1.6219P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1679
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5558
_reflns_number_total             6842
_reflns_threshold_expression     'I > 2σ(I)'
_iucr_refine_instructions_details
;
TITL s16msh70mat in P2(1)/n
REM P2(1)/n (#14 in standard setting)
CELL 1.54184 12.9593 14.3504 18.5552 90 95.896 90
ZERR 2 0.0002 0.0002 0.0003 0 0.001 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H Mg N O
UNIT 139 204 4 12 4
 
L.S. 11 0 28
PLAN  4
TEMP -123
FREE Mg1 C30
GRID
MORE -1
BOND $H
CONF
ABIN
fmap
acta
MERG 2
REM <olex2.extras>
REM <HklSrc "%.\\s16msh70.hkl">
REM </olex2.extras>
 
WGHT    0.076400    1.621900
FVAR       4.73451
MG1   3    0.609442    0.939598    0.024473    11.00000    0.02542    0.02826 =
         0.02736    0.00338    0.00584    0.00202
N2    4    0.641807    0.840945    0.105861    11.00000    0.02665    0.02507 =
         0.02574    0.00054    0.00448   -0.00070
N1    4    0.714789    0.881305   -0.039508    11.00000    0.03441    0.04840 =
         0.02751    0.00818    0.00970    0.01225
O1    5    0.531500    1.073789    0.028174    11.00000    0.03596    0.05803 =
         0.06375    0.00167   -0.00429    0.00440
C23   1    0.561805    0.860062    0.220151    11.00000    0.03149    0.04892 =
         0.02835    0.00168    0.00392    0.00623
N3    4    0.694098    1.066623    0.068803    11.00000    0.04248    0.03584 =
         0.06301    0.01032   -0.01019   -0.00785
C4    1    0.739555    0.812192    0.117540    11.00000    0.03039    0.03199 =
         0.02840    0.00219    0.00265    0.00261
C3    1    0.814021    0.823654    0.068551    11.00000    0.02625    0.05329 =
         0.03816    0.01006    0.00574    0.00904
AFIX  43
H3    2    0.883675    0.813581    0.088347    11.00000   -1.20000
AFIX   0
C18   1    0.572016    0.810063    0.156358    11.00000    0.02790    0.02992 =
         0.02833    0.00671    0.00427    0.00095
C19   1    0.513899    0.728692    0.140365    11.00000    0.03637    0.03162 =
         0.04603    0.00971    0.00411   -0.00408
C22   1    0.494202    0.825325    0.268098    11.00000    0.04229    0.08636 =
         0.03091    0.00773    0.01108    0.01004
AFIX  43
H22   2    0.485780    0.858619    0.311358    11.00000   -1.20000
AFIX   0
C27   1    0.621033    0.949428    0.237105    11.00000    0.04512    0.05135 =
         0.03743   -0.01503    0.00049    0.00656
AFIX  13
H27   2    0.671236    0.957082    0.200050    11.00000   -1.20000
AFIX   0
C5    1    0.778206    0.762253    0.187336    11.00000    0.03725    0.05395 =
         0.03411    0.01108    0.00384    0.00991
AFIX 137
H5A   2    0.783898    0.806852    0.227545    11.00000   -1.50000
H5B   2    0.846423    0.734839    0.182534    11.00000   -1.50000
H5C   2    0.729230    0.712856    0.196948    11.00000   -1.50000
AFIX   0
C24   1    0.520984    0.676501    0.070332    11.00000    0.06278    0.03245 =
         0.06614   -0.01101    0.00753   -0.01234
AFIX  13
H24   2    0.544682    0.722123    0.034769    11.00000   -1.20000
AFIX   0
C2    1    0.801830    0.847674   -0.005148    11.00000    0.03380    0.05849 =
         0.03713    0.01184    0.01325    0.01356
C30   1    0.614435    1.116573    0.056118    11.00000    0.05081    0.03769 =
         0.05665   -0.00026   -0.00954   -0.00587
AFIX  43
H30   2    0.614960    1.181449    0.066340    11.00000   -1.20000
AFIX   0
C6    1    0.708707    0.887071   -0.117224    11.00000    0.04165    0.07848 =
         0.02991    0.01395    0.01426    0.03007
C20   1    0.449235    0.696743    0.190867    11.00000    0.03985    0.05190 =
         0.06348    0.02578    0.00594   -0.00905
AFIX  43
H20   2    0.410891    0.640895    0.181327    11.00000   -1.20000
AFIX   0
C21   1    0.440060    0.744236    0.253704    11.00000    0.04152    0.08515 =
         0.05043    0.03346    0.01290   -0.00345
AFIX  43
H21   2    0.396069    0.721018    0.287492    11.00000   -1.20000
AFIX   0
C7    1    0.748240    0.964987   -0.150478    11.00000    0.03531    0.10265 =
         0.04680    0.03487    0.01825    0.02646
C1    1    0.896861    0.830408   -0.045272    11.00000    0.04597    0.11663 =
         0.04938    0.03197    0.02276    0.04132
AFIX 137
H1A   2    0.915943    0.888174   -0.068759    11.00000   -1.50000
H1B   2    0.881005    0.782077   -0.082061    11.00000   -1.50000
H1C   2    0.954769    0.809865   -0.010809    11.00000   -1.50000
AFIX   0
C12   1    0.793280    1.047279   -0.107844    11.00000    0.03226    0.10486 =
         0.07038    0.05307    0.00986    0.00074
AFIX  13
H12   2    0.799212    1.029764   -0.055418    11.00000   -1.20000
AFIX   0
C28   1    0.683764    0.947960    0.312044    11.00000    0.08546    0.08234 =
         0.05616   -0.02041   -0.02356    0.00407
AFIX 137
H28A  2    0.636154    0.945775    0.349770    11.00000   -1.50000
H28B  2    0.726478    1.004315    0.318155    11.00000   -1.50000
H28C  2    0.728656    0.892855    0.315987    11.00000   -1.50000
AFIX   0
C29   1    0.548671    1.033055    0.231059    11.00000    0.06732    0.05640 =
         0.07635   -0.01649    0.00098    0.01445
AFIX 137
H29A  2    0.507424    1.032330    0.183737    11.00000   -1.50000
H29B  2    0.589636    1.090525    0.236013    11.00000   -1.50000
H29C  2    0.502301    1.030226    0.269528    11.00000   -1.50000
AFIX   0
C11   1    0.661899    0.813399   -0.158629    11.00000    0.07785    0.07524 =
         0.03006   -0.00451    0.00636    0.04532
C8    1    0.741664    0.965079   -0.226968    11.00000    0.05772    0.16049 =
         0.05291    0.05769    0.03189    0.05249
AFIX  43
H8    2    0.767894    1.017201   -0.250860    11.00000   -1.20000
AFIX   0
C15   1    0.616624    0.730356   -0.123029    11.00000    0.12328    0.05521 =
         0.04022   -0.01676   -0.00914    0.02871
AFIX  13
H15   2    0.599578    0.750906   -0.074136    11.00000   -1.20000
AFIX   0
C13   1    0.722188    1.131684   -0.117596    11.00000    0.05615    0.10251 =
         0.07856    0.03500    0.00044    0.00594
AFIX 137
H13A  2    0.715397    1.151012   -0.168519    11.00000   -1.50000
H13B  2    0.751685    1.182927   -0.087215    11.00000   -1.50000
H13C  2    0.653685    1.115484   -0.103337    11.00000   -1.50000
AFIX   0
C9    1    0.699144    0.893255   -0.267622    11.00000    0.09233    0.18184 =
         0.02741    0.02047    0.02123    0.07984
AFIX  43
H9    2    0.696497    0.895124   -0.318957    11.00000   -1.20000
AFIX   0
C25   1    0.417383    0.637575    0.037372    11.00000    0.08369    0.05008 =
         0.08055   -0.00611   -0.01590   -0.01514
AFIX 137
H25A  2    0.397002    0.585348    0.066854    11.00000   -1.50000
H25B  2    0.424049    0.615853   -0.012007    11.00000   -1.50000
H25C  2    0.364439    0.686477    0.036063    11.00000   -1.50000
AFIX   0
C32   1    0.841127    1.060964    0.162032    11.00000    0.05348    0.06808 =
         0.13653    0.02713   -0.04079   -0.02019
AFIX 137
H32A  2    0.799921    1.075406    0.202032    11.00000   -1.50000
H32B  2    0.912262    1.083407    0.173910    11.00000   -1.50000
H32C  2    0.841975    0.993400    0.154426    11.00000   -1.50000
AFIX   0
C14   1    0.902656    1.075643   -0.126299    11.00000    0.04562    0.16050 =
         0.15551    0.09826    0.02831    0.00045
AFIX 137
H14A  2    0.950408    1.023107   -0.116705    11.00000   -1.50000
H14B  2    0.927394    1.128916   -0.096300    11.00000   -1.50000
H14C  2    0.899474    1.092878   -0.177585    11.00000   -1.50000
AFIX   0
C10   1    0.660440    0.818692   -0.233951    11.00000    0.10692    0.11788 =
         0.03066   -0.00631    0.00882    0.07194
AFIX  43
H10   2    0.631416    0.768487   -0.262625    11.00000   -1.20000
AFIX   0
C33   1    0.809553    1.204776    0.090913    11.00000    0.09916    0.07500 =
         0.13273    0.03223   -0.05025   -0.05264
AFIX 137
H33A  2    0.789618    1.224897    0.040949    11.00000   -1.50000
H33B  2    0.882586    1.220223    0.104663    11.00000   -1.50000
H33C  2    0.766193    1.236702    0.123473    11.00000   -1.50000
AFIX   0
C17   1    0.696131    0.652043   -0.111239    11.00000    0.16513    0.06556 =
         0.12963   -0.02060   -0.05854    0.04298
AFIX 137
H17A  2    0.720091    0.634509   -0.157774    11.00000   -1.50000
H17B  2    0.664119    0.597960   -0.090183    11.00000   -1.50000
H17C  2    0.755269    0.673342   -0.078183    11.00000   -1.50000
AFIX   0
C26   1    0.601198    0.599783    0.079038    11.00000    0.08527    0.06957 =
         0.13675   -0.04792   -0.00775    0.01638
AFIX 137
H26A  2    0.669413    0.626754    0.094347    11.00000   -1.50000
H26B  2    0.603496    0.567481    0.032697    11.00000   -1.50000
H26C  2    0.582697    0.555368    0.115715    11.00000   -1.50000
AFIX   0
C31   1    0.795382    1.106559    0.096229    11.00000    0.07881    0.07196 =
         0.15696    0.04405   -0.06560   -0.03840
AFIX  13
H31   2    0.840714    1.082977    0.059732    11.00000   -1.20000
AFIX   0
C16   1    0.516186    0.693658   -0.164008    11.00000    0.13286    0.08686 =
         0.06248   -0.02370   -0.01629    0.01865
AFIX 137
H16A  2    0.465702    0.744503   -0.171247    11.00000   -1.50000
H16B  2    0.487694    0.643853   -0.135819    11.00000   -1.50000
H16C  2    0.530903    0.669139   -0.211173    11.00000   -1.50000
AFIX   0
HKLF 4
 
REM  s16msh70mat in P2(1)/n
REM R1 =  0.0602 for    5558 Fo > 4sig(Fo)  and  0.0724 for all    6842 data
REM    355 parameters refined using      0 restraints
 
END  
     
WGHT      0.0781      1.7894 

REM Highest difference peak  0.687,  deepest hole -0.673,  1-sigma level  0.044
Q1    1   0.7587  1.1330  0.1352  11.00000  0.05    0.69
Q2    1   0.5088  1.1343  0.0345  11.00000  0.05    0.68
Q3    1   0.8889  0.8428 -0.0966  11.00000  0.05    0.29
Q4    1   0.8605  1.1532  0.0781  11.00000  0.05    0.29

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0602 for 5558 Fo > 4sig(Fo) and 0.0724 for all 25868 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 0.69, deepest hole -0.67
  REM Mean Shift 0.001, Max Shift -0.060.
  
  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0724
  REM R1_gt = 0.0602
  REM wR_ref = 0.1679
  REM GOOF = 1.085
  REM Shift_max = -0.060
  REM Shift_mean = 0.001
  REM Reflections_all = 25868
  REM Reflections_gt = 5558
  REM Parameters = n/a
  REM Hole = -0.67
  REM Peak = 0.69
  REM Flack = n/a
  
  
;
_cod_data_source_file            ja7b04926_si_002.cif
_cod_data_source_block           s16msh70_sq-cpd-20
_cod_original_formula_sum        'C69.50 H102 Mg2 N6 O2'
_cod_database_code               4126271
_shelxl_version_number           2014-3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C27(H27), C24(H24), C12(H12), C15(H15), C31(H31)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C22(H22), C30(H30), C20(H20), C21(H21), C8(H8), C9(H9), C10(H10)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C13(H13A,H13B,H13C), C25(H25A,H25B,H25C), C32(H32A,H32B,H32C), C14(H14A,H14B,
 H14C), C33(H33A,H33B,H33C), C17(H17A,H17B,H17C), C26(H26A,H26B,H26C), C16(H16A,
 H16B,H16C)
;
_shelx_fab_checksum              13056
_shelx_fab_file
;
    0    0    2     85.18      0.00
    0    0    4     51.80      0.00
    0    0    6     24.77      0.00
    0    0    8      9.28      0.00
    0    0   10      2.36      0.00
    0    0   12      0.24      0.00
    0    0   14     -0.64      0.00
    0    0   16     -0.98      0.00
    0    0   18     -0.98      0.00
    0    0   20     -1.05      0.00
    0    0   22     -0.58      0.00
    0    1    1    -82.10      0.00
    0    1    2     17.16      0.00
    0    1    3    -60.76      0.00
    0    1    4     21.87      0.00
    0    1    5    -35.39      0.00
    0    1    6     17.11      0.00
    0    1    7    -17.20      0.00
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  -10    6   18     -0.04      0.00
    8    6   18     -0.09      0.00
  -10    7   18     -0.01      0.00
    7    7   18      0.09      0.00
    8    7   18     -0.15      0.00
  -10    8   18     -0.09      0.00
   -9    8   18     -0.20      0.00
    6    8   18     -0.20      0.00
    7    8   18      0.10      0.00
   -9    9   18     -0.13      0.00
   -8    9   18     -0.02      0.00
    5    9   18      0.06      0.00
    6    9   18     -0.22      0.00
   -8   10   18      0.20      0.00
   -7   10   18      0.06      0.00
   -6   10   18      0.16      0.00
    4   10   18      0.18      0.00
    5   10   18      0.09      0.00
   -6   11   18      0.07      0.00
   -5   11   18     -0.23      0.00
   -4   11   18      0.07      0.00
   -3   11   18      0.20      0.00
   -2   11   18      0.12      0.00
    1   11   18     -0.06      0.00
    2   11   18      0.30      0.00
    3   11   18     -0.05      0.00
    4   11   18      0.07      0.00
   -4   12   18      0.09      0.00
   -3   12   18     -0.02      0.00
   -2   12   18     -0.27      0.00
   -1   12   18     -0.07      0.00
    0   12   18     -0.23      0.00
    1   12   18     -0.09      0.00
    2   12   18     -0.26      0.00
  -11    0   19     -0.43      0.00
    9    0   19      0.02      0.00
  -11    1   19     -0.20      0.00
    8    1   19     -0.16      0.00
    9    1   19      0.07      0.00
  -11    2   19     -0.19      0.00
    8    2   19     -0.18      0.00
  -11    3   19      0.10      0.00
    8    3   19      0.14      0.00
  -11    4   19      0.22      0.00
  -10    4   19     -0.05      0.00
    7    4   19     -0.14      0.00
    8    4   19      0.08      0.00
  -10    5   19     -0.14      0.00
    7    5   19      0.09      0.00
    8    5   19      0.10      0.00
  -10    6   19      0.16      0.00
   -9    6   19     -0.17      0.00
    6    6   19     -0.07      0.00
    7    6   19     -0.05      0.00
   -9    7   19      0.14      0.00
   -8    7   19      0.04      0.00
    5    7   19     -0.36      0.00
    6    7   19      0.21      0.00
    7    7   19     -0.12      0.00
   -8    8   19     -0.09      0.00
   -7    8   19      0.16      0.00
    5    8   19     -0.25      0.00
    6    8   19      0.36      0.00
   -8    9   19     -0.42      0.00
   -7    9   19     -0.16      0.00
   -6    9   19      0.04      0.00
    3    9   19      0.13      0.00
    4    9   19     -0.04      0.00
    5    9   19     -0.33      0.00
   -6   10   19      0.09      0.00
   -5   10   19     -0.02      0.00
   -4   10   19     -0.04      0.00
   -3   10   19     -0.19      0.00
   -2   10   19     -0.31      0.00
    1   10   19      0.69      0.00
    2   10   19     -0.44      0.00
    3   10   19      0.26      0.00
    4   10   19     -0.12      0.00
   -4   11   19     -0.03      0.00
   -3   11   19      0.13      0.00
   -2   11   19      0.21      0.00
   -1   11   19      0.26      0.00
    0   11   19     -0.13      0.00
    1   11   19      0.36      0.00
    2   11   19     -0.15      0.00
  -10    0   20     -0.27      0.00
    8    0   20      0.20      0.00
  -10    1   20     -0.10      0.00
   -9    1   20      0.27      0.00
    7    1   20     -0.18      0.00
    8    1   20      0.19      0.00
  -10    2   20     -0.36      0.00
   -9    2   20     -0.10      0.00
    6    2   20     -0.21      0.00
    7    2   20     -0.14      0.00
  -10    3   20      0.03      0.00
   -9    3   20      0.17      0.00
    6    3   20      0.19      0.00
    7    3   20      0.23      0.00
  -10    4   20      0.16      0.00
   -9    4   20     -0.08      0.00
    6    4   20     -0.20      0.00
    7    4   20     -0.18      0.00
   -9    5   20     -0.07      0.00
   -8    5   20      0.07      0.00
    5    5   20      0.42      0.00
    6    5   20      0.45      0.00
   -9    6   20      0.00      0.00
   -8    6   20     -0.07      0.00
    5    6   20     -0.04      0.00
    6    6   20     -0.03      0.00
   -8    7   20     -0.03      0.00
   -7    7   20     -0.03      0.00
    4    7   20     -0.29      0.00
    5    7   20      0.25      0.00
   -7    8   20      0.30      0.00
   -6    8   20     -0.14      0.00
   -5    8   20      0.36      0.00
    3    8   20      0.12      0.00
    4    8   20     -0.09      0.00
   -6    9   20     -0.28      0.00
   -5    9   20      0.26      0.00
   -4    9   20     -0.11      0.00
   -3    9   20      0.19      0.00
   -2    9   20      0.47      0.00
   -1    9   20     -0.56      0.00
    0    9   20      0.91      0.00
    1    9   20     -0.84      0.00
    2    9   20      0.14      0.00
    3    9   20     -0.12      0.00
   -4   10   20     -0.14      0.00
   -3   10   20     -0.11      0.00
   -2   10   20     -0.14      0.00
   -1   10   20     -0.50      0.00
    0   10   20      0.44      0.00
    1   10   20     -0.39      0.00
   -9    0   21     -0.19      0.00
    5    0   21      0.07      0.00
   -9    1   21      0.10      0.00
   -8    1   21      0.17      0.00
    5    1   21     -0.13      0.00
    6    1   21     -0.07      0.00
   -9    2   21     -0.28      0.00
   -8    2   21     -0.16      0.00
    5    2   21     -0.27      0.00
    6    2   21     -0.05      0.00
   -9    3   21      0.08      0.00
   -8    3   21      0.17      0.00
    5    3   21      0.15      0.00
    6    3   21      0.36      0.00
   -9    4   21      0.10      0.00
   -8    4   21     -0.12      0.00
   -7    4   21     -0.02      0.00
    4    4   21     -0.08      0.00
    5    4   21     -0.28      0.00
    6    4   21     -0.35      0.00
   -8    5   21     -0.09      0.00
   -7    5   21     -0.03      0.00
    4    5   21      0.36      0.00
    5    5   21      0.31      0.00
   -7    6   21      0.17      0.00
   -6    6   21      0.27      0.00
    3    6   21      0.01      0.00
    4    6   21      0.18      0.00
   -7    7   21     -0.25      0.00
   -6    7   21     -0.06      0.00
   -5    7   21     -0.30      0.00
   -4    7   21      0.16      0.00
    1    7   21      0.42      0.00
    2    7   21     -0.66      0.00
    3    7   21     -0.19      0.00
    4    7   21      0.16      0.00
   -5    8   21     -0.20      0.00
   -4    8   21      0.17      0.00
   -3    8   21     -0.10      0.00
   -2    8   21     -0.51      0.00
   -1    8   21      0.59      0.00
    0    8   21     -0.90      0.00
    1    8   21      0.79      0.00
    2    8   21     -0.03      0.00
   -3    9   21      0.09      0.00
   -2    9   21      0.03      0.00
   -1    9   21      0.73      0.00
    0    9   21     -0.54      0.00
   -8    0   22     -0.19      0.00
    4    0   22     -0.15      0.00
   -8    1   22      0.09      0.00
   -7    1   22      0.18      0.00
    3    1   22      0.24      0.00
    4    1   22     -0.08      0.00
    5    1   22      0.03      0.00
   -8    2   22     -0.21      0.00
   -7    2   22     -0.14      0.00
    3    2   22      0.10      0.00
    4    2   22     -0.17      0.00
    5    2   22     -0.01      0.00
   -8    3   22      0.10      0.00
   -7    3   22      0.25      0.00
   -6    3   22      0.04      0.00
    3    3   22     -0.11      0.00
    4    3   22      0.02      0.00
   -7    4   22     -0.03      0.00
   -6    4   22     -0.09      0.00
   -5    4   22      0.22      0.00
    2    4   22      0.36      0.00
    3    4   22      0.13      0.00
    4    4   22     -0.13      0.00
   -7    5   22     -0.14      0.00
   -6    5   22     -0.17      0.00
   -5    5   22     -0.02      0.00
   -4    5   22     -0.31      0.00
    1    5   22     -0.52      0.00
    2    5   22     -0.21      0.00
    3    5   22     -0.02      0.00
   -6    6   22      0.19      0.00
   -5    6   22      0.24      0.00
   -4    6   22     -0.11      0.00
   -3    6   22      0.22      0.00
   -2    6   22      0.29      0.00
   -1    6   22     -0.43      0.00
    0    6   22      0.56      0.00
    1    6   22     -0.14      0.00
    2    6   22      0.40      0.00
    3    6   22      0.23      0.00
   -4    7   22     -0.21      0.00
   -3    7   22      0.10      0.00
   -2    7   22      0.27      0.00
   -1    7   22     -0.35      0.00
    0    7   22      0.59      0.00
    1    7   22     -0.58      0.00
    0    0    0      0.00      0.00
# SQUEEZE RESULTS (Version = 110516)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.000  0.500  1.000       216        50 ' '
   2  0.500  0.000  0.500       216        50 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details
;
loop_
_space_group_symop_operation_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'
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
Mg1 Mg 0.60944(4) 0.93960(4) 0.02447(3) 0.02680(16) Uani 1 1 d .
N2 N 0.64181(11) 0.84094(10) 0.10586(8) 0.0257(3) Uani 1 1 d .
N1 N 0.71479(13) 0.88130(13) -0.03951(9) 0.0363(4) Uani 1 1 d .
O1 O 0.53150(12) 1.07379(13) 0.02817(10) 0.0532(4) Uani 1 1 d .
C23 C 0.56180(15) 0.86006(15) 0.22015(10) 0.0362(4) Uani 1 1 d .
N3 N 0.69410(15) 1.06662(13) 0.06880(12) 0.0482(5) Uani 1 1 d .
C4 C 0.73956(14) 0.81219(13) 0.11754(10) 0.0303(4) Uani 1 1 d .
C3 C 0.81402(15) 0.82365(16) 0.06855(11) 0.0391(5) Uani 1 1 d .
H3 H 0.8837 0.8136 0.0883 0.047 Uiso 1 1 calc R
C18 C 0.57202(13) 0.81006(13) 0.15636(10) 0.0286(4) Uani 1 1 d .
C19 C 0.51390(16) 0.72869(14) 0.14036(12) 0.0380(4) Uani 1 1 d .
C22 C 0.49420(18) 0.8253(2) 0.26810(12) 0.0527(6) Uani 1 1 d .
H22 H 0.4858 0.8586 0.3114 0.063 Uiso 1 1 calc R
C27 C 0.62103(18) 0.94943(16) 0.23711(12) 0.0449(5) Uani 1 1 d .
H27 H 0.6712 0.9571 0.2000 0.054 Uiso 1 1 calc R
C5 C 0.77821(16) 0.76225(16) 0.18734(11) 0.0418(5) Uani 1 1 d .
H5A H 0.7839 0.8069 0.2275 0.063 Uiso 1 1 calc GR
H5B H 0.8464 0.7348 0.1825 0.063 Uiso 1 1 calc GR
H5C H 0.7292 0.7129 0.1969 0.063 Uiso 1 1 calc GR
C24 C 0.5210(2) 0.67650(16) 0.07033(15) 0.0537(6) Uani 1 1 d .
H24 H 0.5447 0.7221 0.0348 0.064 Uiso 1 1 calc R
C2 C 0.80183(16) 0.84767(17) -0.00515(12) 0.0425(5) Uani 1 1 d .
C30 C 0.61443(19) 1.11657(16) 0.05612(14) 0.0494(6) Uani 1 1 d .
H30 H 0.6150 1.1814 0.0663 0.059 Uiso 1 1 calc R
C6 C 0.70871(17) 0.88707(19) -0.11722(11) 0.0493(6) Uani 1 1 d .
C20 C 0.44924(18) 0.69674(18) 0.19087(14) 0.0517(6) Uani 1 1 d .
H20 H 0.4109 0.6409 0.1813 0.062 Uiso 1 1 calc R
C21 C 0.44006(19) 0.7442(2) 0.25370(14) 0.0585(7) Uani 1 1 d .
H21 H 0.3961 0.7210 0.2875 0.070 Uiso 1 1 calc R
C7 C 0.74824(18) 0.9650(2) -0.15048(14) 0.0606(8) Uani 1 1 d .
C1 C 0.8969(2) 0.8304(3) -0.04527(14) 0.0694(9) Uani 1 1 d .
H1A H 0.9159 0.8882 -0.0688 0.104 Uiso 1 1 calc GR
H1B H 0.8810 0.7821 -0.0821 0.104 Uiso 1 1 calc GR
H1C H 0.9548 0.8099 -0.0108 0.104 Uiso 1 1 calc GR
C12 C 0.79328(18) 1.0473(2) -0.10784(17) 0.0689(9) Uani 1 1 d .
H12 H 0.7992 1.0298 -0.0554 0.083 Uiso 1 1 calc R
C28 C 0.6838(3) 0.9480(2) 0.31204(16) 0.0768(9) Uani 1 1 d .
H28A H 0.6362 0.9458 0.3498 0.115 Uiso 1 1 calc GR
H28B H 0.7265 1.0043 0.3182 0.115 Uiso 1 1 calc GR
H28C H 0.7287 0.8929 0.3160 0.115 Uiso 1 1 calc GR
C29 C 0.5487(2) 1.0331(2) 0.23106(18) 0.0671(8) Uani 1 1 d .
H29A H 0.5074 1.0323 0.1837 0.101 Uiso 1 1 calc GR
H29B H 0.5896 1.0905 0.2360 0.101 Uiso 1 1 calc GR
H29C H 0.5023 1.0302 0.2695 0.101 Uiso 1 1 calc GR
C11 C 0.6619(2) 0.8134(2) -0.15863(12) 0.0610(8) Uani 1 1 d .
C8 C 0.7417(2) 0.9651(3) -0.22697(18) 0.0886(14) Uani 1 1 d .
H8 H 0.7679 1.0172 -0.2509 0.106 Uiso 1 1 calc R
C15 C 0.6166(3) 0.7304(2) -0.12303(14) 0.0741(10) Uani 1 1 d .
H15 H 0.5996 0.7509 -0.0741 0.089 Uiso 1 1 calc R
C13 C 0.7222(2) 1.1317(3) -0.11760(19) 0.0795(10) Uani 1 1 d .
H13A H 0.7154 1.1510 -0.1685 0.119 Uiso 1 1 calc GR
H13B H 0.7517 1.1829 -0.0872 0.119 Uiso 1 1 calc GR
H13C H 0.6537 1.1155 -0.1033 0.119 Uiso 1 1 calc GR
C9 C 0.6991(3) 0.8933(4) -0.26762(16) 0.0995(16) Uani 1 1 d .
H9 H 0.6965 0.8951 -0.3190 0.119 Uiso 1 1 calc R
C25 C 0.4174(3) 0.6376(2) 0.03737(19) 0.0731(9) Uani 1 1 d .
H25A H 0.3970 0.5853 0.0669 0.110 Uiso 1 1 calc GR
H25B H 0.4240 0.6159 -0.0120 0.110 Uiso 1 1 calc GR
H25C H 0.3644 0.6865 0.0361 0.110 Uiso 1 1 calc GR
C32 C 0.8411(2) 1.0610(2) 0.1620(2) 0.0895(13) Uani 1 1 d .
H32A H 0.7999 1.0754 0.2020 0.134 Uiso 1 1 calc GR
H32B H 0.9123 1.0834 0.1739 0.134 Uiso 1 1 calc GR
H32C H 0.8420 0.9934 0.1544 0.134 Uiso 1 1 calc GR
C14 C 0.9027(2) 1.0756(4) -0.1263(3) 0.119(2) Uani 1 1 d .
H14A H 0.9504 1.0231 -0.1167 0.179 Uiso 1 1 calc GR
H14B H 0.9274 1.1289 -0.0963 0.179 Uiso 1 1 calc GR
H14C H 0.8995 1.0929 -0.1776 0.179 Uiso 1 1 calc GR
C10 C 0.6604(3) 0.8187(3) -0.23395(14) 0.0850(12) Uani 1 1 d .
H10 H 0.6314 0.7685 -0.2626 0.102 Uiso 1 1 calc R
C33 C 0.8096(3) 1.2048(3) 0.0909(2) 0.1066(16) Uani 1 1 d .
H33A H 0.7896 1.2249 0.0409 0.160 Uiso 1 1 calc GR
H33B H 0.8826 1.2202 0.1047 0.160 Uiso 1 1 calc GR
H33C H 0.7662 1.2367 0.1235 0.160 Uiso 1 1 calc GR
C17 C 0.6961(4) 0.6520(3) -0.1112(3) 0.125(2) Uani 1 1 d .
H17A H 0.7201 0.6345 -0.1578 0.188 Uiso 1 1 calc GR
H17B H 0.6641 0.5980 -0.0902 0.188 Uiso 1 1 calc GR
H17C H 0.7553 0.6733 -0.0782 0.188 Uiso 1 1 calc GR
C26 C 0.6012(3) 0.5998(3) 0.0790(3) 0.0985(14) Uani 1 1 d .
H26A H 0.6694 0.6268 0.0943 0.148 Uiso 1 1 calc GR
H26B H 0.6035 0.5675 0.0327 0.148 Uiso 1 1 calc GR
H26C H 0.5827 0.5554 0.1157 0.148 Uiso 1 1 calc GR
C31 C 0.7954(3) 1.1066(3) 0.0962(3) 0.1080(17) Uani 1 1 d .
H31 H 0.8407 1.0830 0.0597 0.130 Uiso 1 1 calc R
C16 C 0.5162(4) 0.6937(3) -0.16401(19) 0.0959(13) Uani 1 1 d .
H16A H 0.4657 0.7445 -0.1712 0.144 Uiso 1 1 calc GR
H16B H 0.4877 0.6439 -0.1358 0.144 Uiso 1 1 calc GR
H16C H 0.5309 0.6691 -0.2112 0.144 Uiso 1 1 calc GR
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mg1 0.0254(3) 0.0283(3) 0.0274(3) 0.0034(2) 0.0058(2) 0.0020(2)
N2 0.0266(7) 0.0251(7) 0.0257(7) 0.0005(5) 0.0045(5) -0.0007(5)
N1 0.0344(8) 0.0484(10) 0.0275(8) 0.0082(7) 0.0097(6) 0.0122(7)
O1 0.0360(8) 0.0580(10) 0.0637(11) 0.0017(8) -0.0043(7) 0.0044(7)
C23 0.0315(9) 0.0489(11) 0.0284(9) 0.0017(8) 0.0039(7) 0.0062(8)
N3 0.0425(10) 0.0358(9) 0.0630(12) 0.0103(8) -0.0102(9) -0.0078(8)
C4 0.0304(9) 0.0320(9) 0.0284(9) 0.0022(7) 0.0026(7) 0.0026(7)
C3 0.0262(9) 0.0533(12) 0.0382(10) 0.0101(9) 0.0057(8) 0.0090(8)
C18 0.0279(8) 0.0299(9) 0.0283(9) 0.0067(7) 0.0043(7) 0.0010(7)
C19 0.0364(10) 0.0316(10) 0.0460(11) 0.0097(8) 0.0041(8) -0.0041(8)
C22 0.0423(12) 0.0864(19) 0.0309(10) 0.0077(11) 0.0111(9) 0.0100(12)
C27 0.0451(11) 0.0514(13) 0.0374(11) -0.0150(9) 0.0005(9) 0.0066(10)
C5 0.0372(10) 0.0539(12) 0.0341(10) 0.0111(9) 0.0038(8) 0.0099(9)
C24 0.0628(15) 0.0325(11) 0.0661(16) -0.0110(10) 0.0075(12) -0.0123(10)
C2 0.0338(10) 0.0585(13) 0.0371(11) 0.0118(9) 0.0132(8) 0.0136(9)
C30 0.0508(13) 0.0377(11) 0.0567(14) -0.0003(10) -0.0095(11) -0.0059(10)
C6 0.0417(11) 0.0785(17) 0.0299(10) 0.0140(10) 0.0143(9) 0.0301(11)
C20 0.0399(11) 0.0519(13) 0.0635(15) 0.0258(12) 0.0059(10) -0.0090(10)
C21 0.0415(12) 0.0852(19) 0.0504(14) 0.0335(13) 0.0129(10) -0.0034(12)
C7 0.0353(11) 0.103(2) 0.0468(13) 0.0349(14) 0.0182(10) 0.0265(13)
C1 0.0460(13) 0.117(3) 0.0494(14) 0.0320(15) 0.0228(11) 0.0413(15)
C12 0.0323(11) 0.105(2) 0.0704(18) 0.0531(17) 0.0099(11) 0.0007(13)
C28 0.085(2) 0.082(2) 0.0562(17) -0.0204(15) -0.0236(15) 0.0041(17)
C29 0.0673(17) 0.0564(16) 0.0763(19) -0.0165(14) 0.0010(14) 0.0145(13)
C11 0.0779(17) 0.0752(18) 0.0301(11) -0.0045(11) 0.0064(11) 0.0453(15)
C8 0.0577(17) 0.160(4) 0.0529(18) 0.058(2) 0.0319(14) 0.052(2)
C15 0.123(3) 0.0552(16) 0.0402(13) -0.0168(12) -0.0091(15) 0.0287(17)
C13 0.0561(16) 0.103(3) 0.079(2) 0.0350(19) 0.0004(15) 0.0059(16)
C9 0.092(2) 0.182(4) 0.0274(13) 0.020(2) 0.0212(15) 0.080(3)
C25 0.084(2) 0.0501(15) 0.081(2) -0.0061(14) -0.0159(17) -0.0151(14)
C32 0.0535(16) 0.0681(19) 0.137(3) 0.027(2) -0.0408(19) -0.0202(14)
C14 0.0456(17) 0.161(4) 0.156(4) 0.098(4) 0.028(2) 0.000(2)
C10 0.107(2) 0.118(3) 0.0307(13) -0.0063(15) 0.0088(14) 0.072(2)
C33 0.099(3) 0.075(2) 0.133(3) 0.032(2) -0.050(2) -0.053(2)
C17 0.165(5) 0.066(2) 0.130(4) -0.021(2) -0.059(3) 0.043(3)
C26 0.085(2) 0.070(2) 0.137(4) -0.048(2) -0.008(2) 0.0164(18)
C31 0.079(2) 0.072(2) 0.157(4) 0.044(2) -0.066(2) -0.0384(18)
C16 0.133(3) 0.087(2) 0.062(2) -0.0237(18) -0.016(2) 0.019(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 Mg1 Mg1 130.33(5) . 3_675
N2 Mg1 O1 129.64(7) . .
N2 Mg1 N3 103.45(7) . .
N1 Mg1 Mg1 129.68(5) . 3_675
N1 Mg1 N2 92.61(6) . .
N1 Mg1 O1 135.13(7) . .
N1 Mg1 N3 102.24(8) . .
O1 Mg1 Mg1 38.03(5) 3_675 3_675
O1 Mg1 Mg1 34.25(4) . 3_675
O1 Mg1 N2 113.39(7) 3_675 .
O1 Mg1 N1 107.75(8) 3_675 .
O1 Mg1 O1 72.28(8) 3_675 .
O1 Mg1 N3 130.46(8) 3_675 .
O1 Mg1 N3 58.69(7) . .
N3 Mg1 Mg1 92.71(6) . 3_675
C4 N2 Mg1 116.57(12) . .
C4 N2 C18 116.81(15) . .
C18 N2 Mg1 126.11(11) . .
C2 N1 Mg1 116.62(13) . .
C2 N1 C6 117.29(16) . .
C6 N1 Mg1 125.37(13) . .
Mg1 O1 Mg1 107.71(8) 3_675 .
C30 O1 Mg1 157.19(17) . 3_675
C30 O1 Mg1 93.62(14) . .
C18 C23 C22 118.2(2) . .
C18 C23 C27 121.34(18) . .
C22 C23 C27 120.4(2) . .
C30 N3 Mg1 91.91(14) . .
C30 N3 C31 121.8(2) . .
C31 N3 Mg1 145.9(2) . .
N2 C4 C3 124.48(17) . .
N2 C4 C5 120.72(16) . .
C3 C4 C5 114.80(16) . .
C4 C3 H3 114.9 . .
C4 C3 C2 130.14(18) . .
C2 C3 H3 114.9 . .
C23 C18 N2 120.85(17) . .
C23 C18 C19 120.58(18) . .
C19 C18 N2 118.57(17) . .
C18 C19 C24 121.01(18) . .
C20 C19 C18 118.5(2) . .
C20 C19 C24 120.5(2) . .
C23 C22 H22 119.4 . .
C21 C22 C23 121.2(2) . .
C21 C22 H22 119.4 . .
C23 C27 H27 107.6 . .
C23 C27 C28 112.8(2) . .
C23 C27 C29 111.0(2) . .
C28 C27 H27 107.6 . .
C29 C27 H27 107.6 . .
C29 C27 C28 110.0(2) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5B 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C19 C24 H24 107.0 . .
C19 C24 C25 113.5(2) . .
C19 C24 C26 111.8(3) . .
C25 C24 H24 107.0 . .
C26 C24 H24 107.0 . .
C26 C24 C25 110.1(2) . .
N1 C2 C3 124.20(18) . .
N1 C2 C1 120.92(18) . .
C3 C2 C1 114.87(18) . .
O1 C30 H30 122.1 . .
N3 C30 O1 115.8(2) . .
N3 C30 H30 122.1 . .
C7 C6 N1 120.2(3) . .
C7 C6 C11 121.1(2) . .
C11 C6 N1 118.7(2) . .
C19 C20 H20 119.4 . .
C21 C20 C19 121.3(2) . .
C21 C20 H20 119.4 . .
C22 C21 H21 119.9 . .
C20 C21 C22 120.1(2) . .
C20 C21 H21 119.9 . .
C6 C7 C12 122.3(2) . .
C6 C7 C8 117.2(3) . .
C8 C7 C12 120.5(3) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C7 C12 H12 107.5 . .
C7 C12 C13 111.4(2) . .
C7 C12 C14 113.9(3) . .
C13 C12 H12 107.5 . .
C13 C12 C14 108.8(3) . .
C14 C12 H12 107.5 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C6 C11 C15 121.3(2) . .
C10 C11 C6 117.8(3) . .
C10 C11 C15 120.9(3) . .
C7 C8 H8 118.8 . .
C9 C8 C7 122.4(4) . .
C9 C8 H8 118.8 . .
C11 C15 H15 107.2 . .
C11 C15 C17 110.9(3) . .
C11 C15 C16 113.7(3) . .
C17 C15 H15 107.2 . .
C17 C15 C16 110.2(3) . .
C16 C15 H15 107.2 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C8 C9 H9 120.4 . .
C10 C9 C8 119.3(3) . .
C10 C9 H9 120.4 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C11 C10 H10 118.9 . .
C9 C10 C11 122.3(4) . .
C9 C10 H10 118.9 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N3 C31 H31 101.5 . .
C32 C31 N3 112.7(3) . .
C32 C31 H31 101.5 . .
C33 C31 N3 118.5(3) . .
C33 C31 C32 117.2(3) . .
C33 C31 H31 101.5 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 Mg1 3.3685(11) 3_675
Mg1 N2 2.0810(15) .
Mg1 N1 2.0751(17) .
Mg1 O1 1.9901(17) 3_675
Mg1 O1 2.1789(18) .
Mg1 N3 2.240(2) .
N2 C4 1.329(2) .
N2 C18 1.438(2) .
N1 C2 1.328(3) .
N1 C6 1.438(3) .
O1 Mg1 1.9901(17) 3_675
O1 C30 1.299(3) .
C23 C18 1.402(3) .
C23 C22 1.403(3) .
C23 C27 1.511(3) .
N3 C30 1.259(3) .
N3 C31 1.474(3) .
C4 C3 1.402(3) .
C4 C5 1.519(3) .
C3 H3 0.9500 .
C3 C2 1.403(3) .
C18 C19 1.405(3) .
C19 C24 1.511(3) .
C19 C20 1.397(3) .
C22 H22 0.9500 .
C22 C21 1.371(4) .
C27 H27 1.0000 .
C27 C28 1.537(3) .
C27 C29 1.520(3) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C24 H24 1.0000 .
C24 C25 1.523(4) .
C24 C26 1.511(4) .
C2 C1 1.523(3) .
C30 H30 0.9500 .
C6 C7 1.399(4) .
C6 C11 1.407(4) .
C20 H20 0.9500 .
C20 C21 1.366(4) .
C21 H21 0.9500 .
C7 C12 1.505(5) .
C7 C8 1.413(4) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C12 H12 1.0000 .
C12 C13 1.521(4) .
C12 C14 1.547(4) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C11 C15 1.510(5) .
C11 C10 1.398(3) .
C8 H8 0.9500 .
C8 C9 1.360(6) .
C15 H15 1.0000 .
C15 C17 1.525(5) .
C15 C16 1.532(5) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C9 H9 0.9500 .
C9 C10 1.361(6) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C32 C31 1.457(5) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C10 H10 0.9500 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C33 C31 1.426(5) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C31 H31 1.0000 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
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
Mg1 N2 C4 C3 -17.6(3) .
Mg1 N2 C4 C5 162.97(15) .
Mg1 N2 C18 C23 -84.4(2) .
Mg1 N2 C18 C19 95.39(18) .
Mg1 N1 C2 C3 19.8(3) .
Mg1 N1 C2 C1 -161.5(2) .
Mg1 N1 C6 C7 84.4(2) .
Mg1 N1 C6 C11 -95.2(2) .
Mg1 O1 C30 N3 -160.8(3) 3_675
Mg1 O1 C30 N3 -1.3(2) .
Mg1 N3 C30 O1 1.3(2) .
Mg1 N3 C31 C32 -62.9(7) .
Mg1 N3 C31 C33 154.8(3) .
N2 C4 C3 C2 -14.5(4) .
N2 C18 C19 C24 -2.4(3) .
N2 C18 C19 C20 177.48(18) .
N1 C6 C7 C12 -3.1(3) .
N1 C6 C7 C8 178.67(19) .
N1 C6 C11 C15 1.2(3) .
N1 C6 C11 C10 -177.5(2) .
C23 C18 C19 C24 177.4(2) .
C23 C18 C19 C20 -2.7(3) .
C23 C22 C21 C20 -1.7(4) .
C4 N2 C18 C23 87.1(2) .
C4 N2 C18 C19 -93.1(2) .
C4 C3 C2 N1 13.2(4) .
C4 C3 C2 C1 -165.6(3) .
C18 N2 C4 C3 170.06(19) .
C18 N2 C4 C5 -9.4(3) .
C18 C23 C22 C21 0.6(3) .
C18 C23 C27 C28 -126.5(2) .
C18 C23 C27 C29 109.5(2) .
C18 C19 C24 C25 -141.6(2) .
C18 C19 C24 C26 93.2(3) .
C18 C19 C20 C21 1.7(3) .
C19 C20 C21 C22 0.5(4) .
C22 C23 C18 N2 -178.59(18) .
C22 C23 C18 C19 1.6(3) .
C22 C23 C27 C28 54.0(3) .
C22 C23 C27 C29 -70.0(3) .
C27 C23 C18 N2 1.9(3) .
C27 C23 C18 C19 -177.98(18) .
C27 C23 C22 C21 -179.8(2) .
C5 C4 C3 C2 165.0(2) .
C24 C19 C20 C21 -178.5(2) .
C2 N1 C6 C7 -85.5(3) .
C2 N1 C6 C11 94.9(3) .
C30 N3 C31 C32 126.3(4) .
C30 N3 C31 C33 -16.0(6) .
C6 N1 C2 C3 -169.4(2) .
C6 N1 C2 C1 9.3(4) .
C6 C7 C12 C13 -108.4(3) .
C6 C7 C12 C14 128.1(3) .
C6 C7 C8 C9 -0.1(4) .
C6 C11 C15 C17 -93.1(3) .
C6 C11 C15 C16 142.1(3) .
C6 C11 C10 C9 -2.3(4) .
C20 C19 C24 C25 38.5(3) .
C20 C19 C24 C26 -86.7(3) .
C7 C6 C11 C15 -178.4(2) .
C7 C6 C11 C10 2.8(3) .
C7 C8 C9 C10 0.6(5) .
C12 C7 C8 C9 -178.3(3) .
C11 C6 C7 C12 176.5(2) .
C11 C6 C7 C8 -1.7(3) .
C8 C7 C12 C13 69.7(3) .
C8 C7 C12 C14 -53.8(3) .
C8 C9 C10 C11 0.6(5) .
C15 C11 C10 C9 178.9(3) .
C10 C11 C15 C17 85.7(3) .
C10 C11 C15 C16 -39.2(4) .
C31 N3 C30 O1 176.1(3) .
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_scale_group_code
0 0 -2 92248.5 1169.86 25
0 0 -3 45.6476 109.895 25
0 0 -4 7069.81 389.732 25
0 0 -5 83.1365 145.914 25
0 0 -6 31585.7 1026.76 25
0 0 -6 32087.9 1119.76 18
0 0 6 31845 996.676 24
0 0 7 60.1585 206.413 24
0 0 -7 117.831 212.498 18
0 0 -7 57.7852 177.764 25
0 0 -8 57398.3 1806.22 18
0 0 8 58501.6 1592.89 24
0 0 -8 58218.7 1678.18 25
0 0 -9 145.56 238.899 25
0 0 9 207.614 305.969 24
0 0 -10 24082.2 1232.72 25
0 0 10 23816.1 1156.41 24
0 0 -11 90.8311 218.598 25
0 0 11 49.1565 286.654 24
0 0 -12 2295.51 464.996 25
0 0 12 1888.73 447.06 24
0 0 -13 -33.2619 255.675 25
0 0 13 -171.792 299.447 24
0 0 14 23384.6 1443.49 24
0 0 -15 3.0502 144.294 8
0 0 -16 2349.05 288.979 8
0 0 -17 -11.4797 148.192 8
0 0 -18 793.746 201.731 8
0 0 -18 858.466 235.571 26
0 0 -19 17.129 170.882 26
0 0 -19 259.897 164.753 8
0 0 -20 6699.83 438.045 26
0 0 -20 7135.52 414.147 8
0 0 -21 -108.021 143.415 26
0 0 -22 1618.21 182.455 26
0 1 1 470917 4222.64 24
0 1 1 458692 4287.77 1
0 1 1 495701 4094.45 2
0 -1 1 497221 4135.22 24
0 1 2 10406.5 338.658 1
0 1 -2 10672.2 341.93 17
0 -1 2 11317.6 327.672 24
0 1 2 10868.6 382.132 24
0 -1 -3 71859.5 1120.47 25
0 -1 3 72526.3 1134.27 24
0 -1 -4 68.0189 118.291 25
0 -1 4 78.1119 146.937 24
0 1 4 -75.0341 182.125 24
0 1 -4 5.68212 168.22 25
0 -1 -5 38338.4 934.703 25
0 -1 5 39956.7 958.024 24
0 1 5 39214.9 1014.63 24
0 1 -5 38475.6 1043.89 25
0 1 6 469.606 239.341 24
0 -1 -6 702.184 204.259 25
0 -1 -6 769.881 239.602 18
0 -1 6 700.89 247.52 24
0 1 -6 865.986 236.73 25
0 -1 -7 -45.4544 219.672 18
0 1 7 279.379 251.343 24
0 -1 7 113.256 220.805 24
0 -1 -7 137.608 163.714 25
0 1 -7 18.554 210.743 25
0 1 8 5582 559.184 24
0 -1 -8 5639.25 514.573 25
0 1 -8 5443.28 560.311 25
0 -1 -8 5216.39 556.812 18
0 -1 8 4984.43 517.988 24
0 -1 -9 18092.1 965.193 25
0 1 9 17946.4 967.103 24
0 -1 9 18320.4 951.878 24
0 1 -9 18643.6 1048.49 25
0 -1 -9 17600.6 1077.37 18
0 1 -10 385.529 287.239 25
0 -1 -10 158.777 285.02 18
0 -1 -10 363.733 231.46 25
0 -1 10 445.858 319.591 24
0 1 10 995.475 386.156 24
0 -1 11 41236.4 1620.35 24
0 -1 -11 40047.6 1631.7 25
0 1 11 39545.8 1586.03 24
0 1 -11 38554.2 1719.96 25
0 -1 12 11499.3 927.538 24
0 1 -12 11755.7 998.908 25
0 1 12 10534.8 874.425 24
0 -1 -12 12169.3 958.824 25
0 1 -13 181.452 262.137 25
0 -1 13 -258.726 311.19 24
0 1 13 89.1384 295.962 24
0 1 -14 1495.2 441.895 25
0 -1 14 1195.48 400.437 24
0 1 14 722.187 386.565 24
0 -1 -15 15254.8 685.213 8
0 1 -15 15104.7 672.5 8
0 1 -16 6330.95 452.306 8
0 -1 -16 6264.1 461.87 8
0 -1 -17 606.439 204.444 8
0 1 -17 350.827 198.426 26
0 1 -17 463.609 181.854 8
0 -1 -18 247.789 183.186 8
0 1 -18 116.336 146.772 8
0 1 -18 206.961 195.675 26
0 1 -19 -13.4234 170.881 26
0 -1 -19 60.6582 173.985 26
0 1 -19 -7.06435 125.587 8
0 -1 -19 -99.5101 148.905 8
0 -1 -20 534.316 154.091 8
0 1 -20 646.009 195.817 26
0 -1 -20 674.107 197.256 26
0 -1 -21 3093.32 277.998 26
0 -1 -21 3402.98 257.94 8
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15 5 -3 313.076 100.25 14
15 -5 -3 250.385 106.819 12
15 5 -2 686.348 113.494 14
15 -5 -2 893.164 135.283 12
15 5 -1 1025.91 131.959 14
15 -5 -1 1167.11 140.637 12
15 5 0 221.932 87.6156 14
15 -5 0 145.982 95.3144 12
15 -5 1 1054.54 127.624 12
15 -5 2 111.869 82.6909 12
15 -6 -5 278.432 86.1094 12
15 6 -4 514.831 94.0258 14
15 -6 -4 279.736 88.8551 12
15 6 -3 2574.43 165.382 14
15 -6 -3 1932.44 149.398 12
15 6 -2 681.921 103.63 14
15 -6 -2 531.727 101.004 12
15 6 -1 895.239 110.741 14
15 -6 -1 1068.08 125.714 12
15 6 0 5947.45 232.735 14
15 -6 0 5607.51 225.279 12
16 0 -1 1127.82 112.992 15
16 0 0 1237.54 109.136 15
16 1 -1 1280.17 117.631 15
16 1 0 1126.66 104.461 15
