#------------------------------------------------------------------------------
#$Date: 2020-05-05 16:18:14 +0300 (Tue, 05 May 2020) $
#$Revision: 251615 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/39/7703951.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_7703951
loop_
_publ_author_name
'Yeardley, Callum'
'Kennedy, Alan R.'
'Gros, Philippe C.'
'Touchet, Sabrina'
'Fairley, Michael'
'McLellan, Ross'
'Martínez-Martínez, Antonio J'
'O'Hara, Charles T'
_publ_section_title
;
 Structural and metal-halogen exchange reactivity studies of sodium
 magnesiate biphenolate complexes.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5257
_journal_page_last               5263
_journal_paper_doi               10.1039/d0dt00904k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C50 H96 Mg N6 Na2 O2'
_chemical_formula_sum            'C50 H96 Mg N6 Na2 O2'
_chemical_formula_weight         883.61
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-03-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-04 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.040(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.9924(3)
_cell_length_b                   14.0108(3)
_cell_length_c                   15.4464(5)
_cell_measurement_reflns_used    10306
_cell_measurement_temperature    123.25(10)
_cell_measurement_theta_max      73.1860
_cell_measurement_theta_min      4.6590
_cell_volume                     2768.71(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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      123.25(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0268
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -26.00   72.00   1.0000    1.1950
omega____ theta____ kappa____ phi______ frames
    -        0.0000   37.0000  150.0000 98

#__ type_ start__ end____ width___ exp.time_
  2 omega   -4.00   42.00   1.0000    1.1950
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000   90.0000 46

#__ type_ start__ end____ width___ exp.time_
  3 omega  -21.00   69.00   1.0000    1.1950
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -60.0000 90

#__ type_ start__ end____ width___ exp.time_
  4 omega  -13.00   77.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -57.0000 -180.0000 90

#__ type_ start__ end____ width___ exp.time_
  5 omega  -13.00   77.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -57.0000 -120.0000 90

#__ type_ start__ end____ width___ exp.time_
  6 omega   18.00  113.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -       56.0000 -125.0000 -180.0000 95

#__ type_ start__ end____ width___ exp.time_
  7 omega   35.00  125.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -       56.0000   57.0000   30.0000 90

#__ type_ start__ end____ width___ exp.time_
  8 omega   12.00  129.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -       56.0000   19.0000  -30.0000 117

#__ type_ start__ end____ width___ exp.time_
  9 omega   26.00  126.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000  -30.0000 100

#__ type_ start__ end____ width___ exp.time_
 10 omega   39.00  178.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -12.0000   90.0000 139

#__ type_ start__ end____ width___ exp.time_
 11 omega   86.00  178.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -      112.0000   37.0000 -180.0000 92

#__ type_ start__ end____ width___ exp.time_
 12 omega   40.00   92.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -37.0000   30.0000 52

#__ type_ start__ end____ width___ exp.time_
 13 omega   42.00  105.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000  -30.0000 63

#__ type_ start__ end____ width___ exp.time_
 14 omega   42.00  105.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000 -150.0000 63

#__ type_ start__ end____ width___ exp.time_
 15 omega   39.00   94.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000 -150.0000 55

#__ type_ start__ end____ width___ exp.time_
 16 omega   39.00   94.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000  150.0000 55

#__ type_ start__ end____ width___ exp.time_
 17 omega   40.00  116.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  120.0000 76

#__ type_ start__ end____ width___ exp.time_
 18 omega   40.00   92.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -37.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
 19 omega   78.00  178.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -      112.0000   25.0000   30.0000 100

#__ type_ start__ end____ width___ exp.time_
 20 omega   40.00  150.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -91.0000 -150.0000 110

#__ type_ start__ end____ width___ exp.time_
 21 omega   40.00  116.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000   30.0000 76

#__ type_ start__ end____ width___ exp.time_
 22 omega   39.00   94.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000  -30.0000 55

#__ type_ start__ end____ width___ exp.time_
 23 omega   44.00  134.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -63.0000   90.0000 90

#__ type_ start__ end____ width___ exp.time_
 24 omega  -72.00   26.00   1.0000    1.1950
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -37.0000  150.0000 98

#__ type_ start__ end____ width___ exp.time_
 25 omega   -4.00   42.00   1.0000    1.1950
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000  120.0000 46

#__ type_ start__ end____ width___ exp.time_
 26 omega   35.00  125.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -       56.0000   57.0000 -180.0000 90

#__ type_ start__ end____ width___ exp.time_
 27 omega  -13.00   77.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -57.0000    0.0000 90

#__ type_ start__ end____ width___ exp.time_
 28 omega   26.00  126.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000 -120.0000 100

#__ type_ start__ end____ width___ exp.time_
 29 omega   26.00  126.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000   90.0000 100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0984039000
_diffrn_orient_matrix_UB_12      0.0367940000
_diffrn_orient_matrix_UB_13      -0.0322520000
_diffrn_orient_matrix_UB_21      -0.0464595000
_diffrn_orient_matrix_UB_22      0.1014220000
_diffrn_orient_matrix_UB_23      -0.0082615000
_diffrn_orient_matrix_UB_31      0.0513927000
_diffrn_orient_matrix_UB_32      0.0211399000
_diffrn_orient_matrix_UB_33      0.0955799000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27167
_diffrn_reflns_point_group_measured_fraction_full 0.795
_diffrn_reflns_point_group_measured_fraction_max 0.777
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         73.207
_diffrn_reflns_theta_min         4.109
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details
;
 Flack x determined using 2457 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         8631
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0713
_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)+(0.1328P)²+0.4717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.1896
_reflns_Friedel_coverage         0.566
_reflns_Friedel_fraction_full    0.589
_reflns_Friedel_fraction_max     0.562
_reflns_number_gt                7768
_reflns_number_total             8631
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00904k2.cif
_cod_data_source_block           cy2-221
_cod_depositor_comments
'Adding full bibliography for 7703949--7703951.cif.'
_cod_database_code               7703951
_shelx_shelxl_version_number     2018/3
_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.
;
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C46-C47 = C46A-C47A = C45-C46 = C46A-C45A
 1.51 with sigma of 0.01
3. Rigid bond restraints
 C43, C45, C46, C47
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C43 \\sim C45 \\sim C46 \\sim C47: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.02
Uanis(C46) = Uanis(C46A)
Uanis(C47) = Uanis(C47A)
Uanis(C45) = Uanis(C45A)
5. Others
 Sof(C46A)=Sof(H46C)=Sof(H46D)=Sof(C47A)=Sof(H47D)=Sof(H47E)=Sof(H47F)=
 Sof(C45A)=Sof(H45C)=Sof(H45D)=1-FVAR(1)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C47)=Sof(H47A)=
 Sof(H47B)=Sof(H47C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C34(H34A,
 H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C43(H43A,H43B),
 C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C48(H48A,H48B), C49(H49A,H49B),
  C46A(H46C,H46D), C45A(H45C,H45D)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C10(H10)
6.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C), C42(H42A,H42B,H42C), C47(H47A,H47B,H47C), C50(H50A,H50B,H50C),
 C47A(H47D,H47E,H47F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, 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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.52886(10) 0.29367(10) 0.56207(10) 0.0333(3) Uani 1 1 d . . . . .
Na1 Na 0.61206(12) 0.39904(12) 0.40812(11) 0.0356(4) Uani 1 1 d . . . . .
Na2 Na 0.42086(14) 0.12142(13) 0.64025(13) 0.0418(4) Uani 1 1 d . . . . .
O1 O 0.6160(2) 0.25275(19) 0.4731(2) 0.0323(6) Uani 1 1 d . . . . .
O2 O 0.3995(2) 0.2165(2) 0.5197(2) 0.0333(6) Uani 1 1 d . . . . .
N1 N 0.4921(3) 0.5173(3) 0.3054(3) 0.0425(9) Uani 1 1 d . . . . .
N2 N 0.6767(3) 0.4142(3) 0.2615(3) 0.0426(9) Uani 1 1 d . . . . .
N3 N 0.7773(3) 0.4969(3) 0.4345(3) 0.0410(9) Uani 1 1 d . . . . .
N4 N 0.2963(4) 0.1491(3) 0.7435(3) 0.0500(10) Uani 1 1 d . . . . .
N5 N 0.3100(4) -0.0261(3) 0.6369(3) 0.0504(11) Uani 1 1 d . . . . .
N6 N 0.5338(3) -0.0150(3) 0.7251(3) 0.0445(9) Uani 1 1 d . . . . .
C1 C 0.2494(3) 0.2647(3) 0.3006(3) 0.0394(10) Uani 1 1 d . . . . .
H1 H 0.185540 0.293480 0.273721 0.047 Uiso 1 1 calc R . . . .
C2 C 0.2720(3) 0.2620(3) 0.3921(3) 0.0368(9) Uani 1 1 d . . . . .
C3 C 0.3667(3) 0.2174(3) 0.4319(3) 0.0321(9) Uani 1 1 d . . . . .
C4 C 0.4300(3) 0.1738(3) 0.3769(3) 0.0354(9) Uani 1 1 d . . . . .
C5 C 0.4048(3) 0.1794(3) 0.2849(3) 0.0370(9) Uani 1 1 d . . . . .
C6 C 0.3137(4) 0.2281(3) 0.2464(3) 0.0406(10) Uani 1 1 d . . . . .
C7 C 0.5220(3) 0.1130(3) 0.4169(3) 0.0329(9) Uani 1 1 d . . . . .
C8 C 0.6147(3) 0.1579(3) 0.4584(3) 0.0322(9) Uani 1 1 d . . . . .
C9 C 0.7058(3) 0.1005(3) 0.4842(3) 0.0338(9) Uani 1 1 d . . . . .
C10 C 0.6949(3) 0.0024(3) 0.4728(3) 0.0365(9) Uani 1 1 d . . . . .
H10 H 0.754902 -0.036306 0.490282 0.044 Uiso 1 1 calc R . . . .
C11 C 0.6026(4) -0.0421(3) 0.4379(3) 0.0374(10) Uani 1 1 d . . . . .
C12 C 0.5141(3) 0.0127(3) 0.4071(3) 0.0369(10) Uani 1 1 d . . . . .
C13 C 0.2859(4) 0.2399(4) 0.1483(4) 0.0501(12) Uani 1 1 d . . . . .
H13A H 0.336415 0.282727 0.127996 0.075 Uiso 1 1 calc GR . . . .
H13B H 0.215609 0.267069 0.133105 0.075 Uiso 1 1 calc GR . . . .
H13C H 0.287730 0.177517 0.119852 0.075 Uiso 1 1 calc GR . . . .
C14 C 0.4767(4) 0.1382(4) 0.2277(4) 0.0441(11) Uani 1 1 d . . . . .
H14A H 0.547489 0.132831 0.261885 0.066 Uiso 1 1 calc GR . . . .
H14B H 0.477698 0.180095 0.177120 0.066 Uiso 1 1 calc GR . . . .
H14C H 0.451657 0.074768 0.207085 0.066 Uiso 1 1 calc GR . . . .
C15 C 0.4142(4) -0.0344(4) 0.3652(4) 0.0473(12) Uani 1 1 d . . . . .
H15A H 0.421509 -0.058693 0.307090 0.071 Uiso 1 1 calc GR . . . .
H15B H 0.357032 0.012083 0.358960 0.071 Uiso 1 1 calc GR . . . .
H15C H 0.398691 -0.087538 0.402193 0.071 Uiso 1 1 calc GR . . . .
C16 C 0.5955(4) -0.1503(3) 0.4321(4) 0.0463(11) Uani 1 1 d . . . . .
H16A H 0.548968 -0.173503 0.471102 0.069 Uiso 1 1 calc GR . . . .
H16B H 0.665216 -0.177901 0.450096 0.069 Uiso 1 1 calc GR . . . .
H16C H 0.567621 -0.169127 0.371467 0.069 Uiso 1 1 calc GR . . . .
C17 C 0.1962(3) 0.3037(3) 0.4483(3) 0.0405(10) Uani 1 1 d . . . . .
C18 C 0.0992(4) 0.3495(4) 0.3908(4) 0.0522(13) Uani 1 1 d . . . . .
H18A H 0.121476 0.401858 0.356333 0.078 Uiso 1 1 calc GR . . . .
H18B H 0.052238 0.374292 0.428766 0.078 Uiso 1 1 calc GR . . . .
H18C H 0.062356 0.301267 0.351026 0.078 Uiso 1 1 calc GR . . . .
C19 C 0.2482(4) 0.3804(4) 0.5110(4) 0.0486(12) Uani 1 1 d . . . . .
H19A H 0.310829 0.353943 0.547736 0.073 Uiso 1 1 calc GR . . . .
H19B H 0.199286 0.402055 0.548543 0.073 Uiso 1 1 calc GR . . . .
H19C H 0.267899 0.434438 0.477108 0.073 Uiso 1 1 calc GR . . . .
C20 C 0.1568(4) 0.2215(4) 0.4995(4) 0.0445(11) Uani 1 1 d . . . . .
H20A H 0.115933 0.176936 0.458222 0.067 Uiso 1 1 calc GR . . . .
H20B H 0.112663 0.247130 0.539430 0.067 Uiso 1 1 calc GR . . . .
H20C H 0.216591 0.187922 0.533681 0.067 Uiso 1 1 calc GR . . . .
C21 C 0.8131(3) 0.1454(3) 0.5205(3) 0.0411(10) Uani 1 1 d . . . . .
C22 C 0.9006(4) 0.0707(4) 0.5390(5) 0.0579(15) Uani 1 1 d . . . . .
H22A H 0.887351 0.028086 0.586156 0.087 Uiso 1 1 calc GR . . . .
H22B H 0.967856 0.102933 0.556986 0.087 Uiso 1 1 calc GR . . . .
H22C H 0.902396 0.033385 0.485621 0.087 Uiso 1 1 calc GR . . . .
C23 C 0.8420(4) 0.2124(4) 0.4494(4) 0.0438(11) Uani 1 1 d . . . . .
H23A H 0.844496 0.175870 0.395671 0.066 Uiso 1 1 calc GR . . . .
H23B H 0.910597 0.241118 0.470434 0.066 Uiso 1 1 calc GR . . . .
H23C H 0.789330 0.262922 0.436688 0.066 Uiso 1 1 calc GR . . . .
C24 C 0.8113(4) 0.2000(4) 0.6031(4) 0.0528(13) Uani 1 1 d . . . . .
H24A H 0.753967 0.246367 0.593350 0.079 Uiso 1 1 calc GR . . . .
H24B H 0.877844 0.233713 0.620201 0.079 Uiso 1 1 calc GR . . . .
H24C H 0.800945 0.155844 0.650018 0.079 Uiso 1 1 calc GR . . . .
C25 C 0.4722(5) -0.1017(4) 0.7249(5) 0.0595(15) Uani 1 1 d . . . . .
H25A H 0.444235 -0.104863 0.780523 0.071 Uiso 1 1 calc R . . . .
H25B H 0.518782 -0.157434 0.723508 0.071 Uiso 1 1 calc R . . . .
C26 C 0.3827(5) -0.1092(4) 0.6492(5) 0.0624(17) Uani 1 1 d . . . . .
H26A H 0.411671 -0.118050 0.594569 0.075 Uiso 1 1 calc R . . . .
H26B H 0.341935 -0.167136 0.657556 0.075 Uiso 1 1 calc R . . . .
C27 C 0.2509(5) -0.0213(4) 0.7091(5) 0.0610(16) Uani 1 1 d . . . . .
H27A H 0.296069 -0.042486 0.764104 0.073 Uiso 1 1 calc R . . . .
H27B H 0.190555 -0.065308 0.696882 0.073 Uiso 1 1 calc R . . . .
C28 C 0.2119(4) 0.0787(4) 0.7217(4) 0.0524(13) Uani 1 1 d . . . . .
H28A H 0.165371 0.098920 0.667051 0.063 Uiso 1 1 calc R . . . .
H28B H 0.169974 0.077815 0.769392 0.063 Uiso 1 1 calc R . . . .
C29 C 0.2530(6) 0.2454(4) 0.7398(4) 0.0623(16) Uani 1 1 d . . . . .
H29A H 0.310070 0.291910 0.751318 0.094 Uiso 1 1 calc GR . . . .
H29B H 0.208158 0.252034 0.784343 0.094 Uiso 1 1 calc GR . . . .
H29C H 0.211649 0.256896 0.681384 0.094 Uiso 1 1 calc GR . . . .
C30 C 0.3586(5) 0.1343(5) 0.8299(4) 0.0631(15) Uani 1 1 d . . . . .
H30A H 0.383903 0.068267 0.834979 0.095 Uiso 1 1 calc GR . . . .
H30B H 0.315697 0.146538 0.875000 0.095 Uiso 1 1 calc GR . . . .
H30C H 0.418391 0.178044 0.838262 0.095 Uiso 1 1 calc GR . . . .
C31 C 0.2401(5) -0.0353(5) 0.5543(5) 0.0652(16) Uani 1 1 d . . . . .
H31A H 0.187647 0.015589 0.548771 0.098 Uiso 1 1 calc GR . . . .
H31B H 0.205130 -0.097511 0.551681 0.098 Uiso 1 1 calc GR . . . .
H31C H 0.279838 -0.030416 0.506054 0.098 Uiso 1 1 calc GR . . . .
C32 C 0.5965(5) -0.0177(5) 0.6544(5) 0.0650(17) Uani 1 1 d . . . . .
H32A H 0.549933 -0.019874 0.597257 0.098 Uiso 1 1 calc GR . . . .
H32B H 0.641102 -0.074613 0.661293 0.098 Uiso 1 1 calc GR . . . .
H32C H 0.640365 0.039540 0.657634 0.098 Uiso 1 1 calc GR . . . .
C33 C 0.6053(6) -0.0070(5) 0.8092(5) 0.0676(17) Uani 1 1 d . . . . .
H33A H 0.646706 0.051566 0.809574 0.101 Uiso 1 1 calc GR . . . .
H33B H 0.652172 -0.062313 0.816997 0.101 Uiso 1 1 calc GR . . . .
H33C H 0.565057 -0.004774 0.857178 0.101 Uiso 1 1 calc GR . . . .
C34 C 0.8313(4) 0.4788(4) 0.3608(4) 0.0477(12) Uani 1 1 d . . . . .
H34A H 0.863386 0.414519 0.367863 0.057 Uiso 1 1 calc R . . . .
H34B H 0.888419 0.525856 0.362525 0.057 Uiso 1 1 calc R . . . .
C35 C 0.7614(4) 0.4842(4) 0.2723(4) 0.0443(11) Uani 1 1 d . . . . .
H35A H 0.730985 0.548996 0.264252 0.053 Uiso 1 1 calc R . . . .
H35B H 0.804105 0.473844 0.225910 0.053 Uiso 1 1 calc R . . . .
C36 C 0.5878(5) 0.4470(4) 0.1948(4) 0.0533(13) Uani 1 1 d . . . . .
H36A H 0.537613 0.393742 0.180924 0.064 Uiso 1 1 calc R . . . .
H36B H 0.614166 0.463337 0.140215 0.064 Uiso 1 1 calc R . . . .
C37 C 0.5305(4) 0.5327(4) 0.2228(4) 0.0527(13) Uani 1 1 d . . . . .
H37A H 0.578065 0.588365 0.229544 0.063 Uiso 1 1 calc R . . . .
H37B H 0.470499 0.547865 0.175869 0.063 Uiso 1 1 calc R . . . .
C38 C 0.4534(5) 0.6094(5) 0.3328(5) 0.0663(16) Uani 1 1 d . . . . .
H38A H 0.416808 0.599205 0.382427 0.099 Uiso 1 1 calc GR . . . .
H38B H 0.405069 0.637502 0.283582 0.099 Uiso 1 1 calc GR . . . .
H38C H 0.512463 0.652732 0.350627 0.099 Uiso 1 1 calc GR . . . .
C39 C 0.4054(5) 0.4512(5) 0.2946(5) 0.0628(16) Uani 1 1 d . . . . .
H39A H 0.428603 0.388765 0.276816 0.094 Uiso 1 1 calc GR . . . .
H39B H 0.349059 0.475163 0.249276 0.094 Uiso 1 1 calc GR . . . .
H39C H 0.379871 0.444883 0.350379 0.094 Uiso 1 1 calc GR . . . .
C40 C 0.7444(5) 0.5968(4) 0.4372(4) 0.0521(13) Uani 1 1 d . . . . .
H40A H 0.694051 0.611585 0.383942 0.078 Uiso 1 1 calc GR . . . .
H40B H 0.805537 0.638478 0.440449 0.078 Uiso 1 1 calc GR . . . .
H40C H 0.711723 0.607058 0.489018 0.078 Uiso 1 1 calc GR . . . .
C41 C 0.8470(5) 0.4756(4) 0.5182(4) 0.0582(14) Uani 1 1 d . . . . .
H41A H 0.808537 0.483537 0.566927 0.087 Uiso 1 1 calc GR . . . .
H41B H 0.906718 0.519340 0.525945 0.087 Uiso 1 1 calc GR . . . .
H41C H 0.872019 0.409674 0.517236 0.087 Uiso 1 1 calc GR . . . .
C42 C 0.7139(6) 0.3220(5) 0.2329(4) 0.0617(15) Uani 1 1 d . . . . .
H42A H 0.774782 0.300828 0.275235 0.093 Uiso 1 1 calc GR . . . .
H42B H 0.733628 0.329351 0.174845 0.093 Uiso 1 1 calc GR . . . .
H42C H 0.658062 0.274403 0.229589 0.093 Uiso 1 1 calc GR . . . .
C43 C 0.5609(4) 0.2567(4) 0.7028(4) 0.0489(12) Uani 1 1 d . U . . .
H43A H 0.496256 0.263224 0.728125 0.059 Uiso 1 1 calc R . . A .
H43B H 0.584981 0.189681 0.710366 0.059 Uiso 1 1 calc R . . A .
C44 C 0.5342(4) 0.4504(3) 0.5516(3) 0.0411(10) Uani 1 1 d . . . . .
H44A H 0.607860 0.471763 0.559066 0.049 Uiso 1 1 calc R . . . .
H44B H 0.498359 0.470492 0.492579 0.049 Uiso 1 1 calc R . . . .
C45 C 0.6457(11) 0.3241(8) 0.7505(7) 0.054(2) Uani 0.698(12) 1 d D U P B 1
H45A H 0.714073 0.295160 0.745891 0.064 Uiso 0.698(12) 1 calc R . P B 1
H45B H 0.640652 0.384175 0.716214 0.064 Uiso 0.698(12) 1 calc R . P B 1
C46 C 0.6504(11) 0.3516(9) 0.8452(6) 0.085(3) Uani 0.698(12) 1 d D U P B 1
H46A H 0.708217 0.397776 0.861849 0.102 Uiso 0.698(12) 1 calc R . P B 1
H46B H 0.584511 0.384391 0.851165 0.102 Uiso 0.698(12) 1 calc R . P B 1
C47 C 0.6664(16) 0.2695(11) 0.9082(11) 0.120(5) Uani 0.698(12) 1 d D U P B 1
H47A H 0.601880 0.232021 0.902442 0.179 Uiso 0.698(12) 1 calc GR . P B 1
H47B H 0.684758 0.293680 0.968392 0.179 Uiso 0.698(12) 1 calc GR . P B 1
H47C H 0.723101 0.228910 0.894806 0.179 Uiso 0.698(12) 1 calc GR . P B 1
C48 C 0.4814(5) 0.4967(4) 0.6215(4) 0.0506(12) Uani 1 1 d . . . . .
H48A H 0.405101 0.495008 0.599976 0.061 Uiso 1 1 calc R . . . .
H48B H 0.495336 0.455732 0.674533 0.061 Uiso 1 1 calc R . . . .
C49 C 0.5092(6) 0.5953(5) 0.6495(5) 0.0698(18) Uani 1 1 d . . . . .
H49A H 0.469289 0.612954 0.696153 0.084 Uiso 1 1 calc R . . . .
H49B H 0.584360 0.596874 0.675837 0.084 Uiso 1 1 calc R . . . .
C50 C 0.4902(10) 0.6669(6) 0.5807(7) 0.104(3) Uani 1 1 d . . . . .
H50A H 0.533401 0.653220 0.536194 0.155 Uiso 1 1 calc GR . . . .
H50B H 0.507967 0.730089 0.606145 0.155 Uiso 1 1 calc GR . . . .
H50C H 0.416194 0.665687 0.553394 0.155 Uiso 1 1 calc GR . . . .
C46A C 0.670(2) 0.284(2) 0.8586(17) 0.085(3) Uani 0.302(12) 1 d D . P B 2
H46C H 0.662933 0.215783 0.871696 0.102 Uiso 0.302(12) 1 calc R . P B 2
H46D H 0.740726 0.304740 0.887486 0.102 Uiso 0.302(12) 1 calc R . P B 2
C47A C 0.591(3) 0.339(3) 0.899(2) 0.120(5) Uani 0.302(12) 1 d D . P B 2
H47D H 0.591980 0.406271 0.881460 0.179 Uiso 0.302(12) 1 calc GR . P B 2
H47E H 0.607758 0.334090 0.962999 0.179 Uiso 0.302(12) 1 calc GR . P B 2
H47F H 0.521127 0.312466 0.878178 0.179 Uiso 0.302(12) 1 calc GR . P B 2
C45A C 0.662(3) 0.296(2) 0.7606(17) 0.054(2) Uani 0.302(12) 1 d D . P B 2
H45C H 0.722937 0.263423 0.742775 0.064 Uiso 0.302(12) 1 calc R . P B 2
H45D H 0.668019 0.364673 0.747629 0.064 Uiso 0.302(12) 1 calc R . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
Na2 Mg1 Na1 152.57(7) . . ?
O1 Mg1 Na1 46.25(9) . . ?
O1 Mg1 Na2 112.75(10) . . ?
O1 Mg1 C3 81.14(13) . . ?
O1 Mg1 C8 25.74(11) . . ?
O1 Mg1 C43 125.16(19) . . ?
O1 Mg1 C44 101.86(15) . . ?
O2 Mg1 Na1 112.60(11) . . ?
O2 Mg1 Na2 46.11(10) . . ?
O2 Mg1 O1 99.35(13) . . ?
O2 Mg1 C3 25.36(12) . . ?
O2 Mg1 C8 81.05(13) . . ?
O2 Mg1 C43 101.43(17) . . ?
O2 Mg1 C44 123.19(17) . . ?
C3 Mg1 Na1 87.25(10) . . ?
C3 Mg1 Na2 70.03(9) . . ?
C8 Mg1 Na1 70.56(9) . . ?
C8 Mg1 Na2 87.01(9) . . ?
C8 Mg1 C3 70.49(12) . . ?
C43 Mg1 Na1 145.66(15) . . ?
C43 Mg1 Na2 57.27(15) . . ?
C43 Mg1 C3 126.61(17) . . ?
C43 Mg1 C8 111.98(19) . . ?
C43 Mg1 C44 107.7(2) . . ?
C44 Mg1 Na1 57.17(13) . . ?
C44 Mg1 Na2 144.75(14) . . ?
C44 Mg1 C3 110.51(17) . . ?
C44 Mg1 C8 127.31(16) . . ?
O1 Na1 Mg1 39.59(8) . . ?
O1 Na1 N1 143.38(13) . . ?
O1 Na1 N2 118.60(14) . . ?
O1 Na1 N3 117.74(14) . . ?
N1 Na1 Mg1 120.61(11) . . ?
N2 Na1 Mg1 156.52(12) . . ?
N2 Na1 N1 70.32(14) . . ?
N3 Na1 Mg1 121.90(12) . . ?
N3 Na1 N1 98.88(14) . . ?
N3 Na1 N2 72.30(14) . . ?
O2 Na2 Mg1 39.70(9) . . ?
O2 Na2 N4 115.71(15) . . ?
O2 Na2 N5 118.59(17) . . ?
O2 Na2 N6 144.89(14) . . ?
N4 Na2 Mg1 120.69(13) . . ?
N4 Na2 N5 72.99(16) . . ?
N4 Na2 N6 99.38(15) . . ?
N5 Na2 Mg1 156.55(15) . . ?
N5 Na2 N6 71.28(16) . . ?
N6 Na2 Mg1 120.35(11) . . ?
Mg1 O1 Na1 94.16(12) . . ?
C8 O1 Mg1 113.9(2) . . ?
C8 O1 Na1 144.5(3) . . ?
Mg1 O2 Na2 94.19(14) . . ?
C3 O2 Mg1 115.0(2) . . ?
C3 O2 Na2 143.4(3) . . ?
C37 N1 Na1 111.4(3) . . ?
C37 N1 C38 107.9(4) . . ?
C38 N1 Na1 125.3(4) . . ?
C39 N1 Na1 92.0(3) . . ?
C39 N1 C37 111.8(5) . . ?
C39 N1 C38 107.2(5) . . ?
C35 N2 Na1 108.2(3) . . ?
C35 N2 C36 110.6(4) . . ?
C35 N2 C42 110.0(4) . . ?
C36 N2 Na1 107.8(3) . . ?
C42 N2 Na1 111.6(3) . . ?
C42 N2 C36 108.7(5) . . ?
C34 N3 Na1 106.9(3) . . ?
C34 N3 C40 111.7(4) . . ?
C34 N3 C41 110.1(4) . . ?
C40 N3 Na1 106.3(3) . . ?
C40 N3 C41 107.8(4) . . ?
C41 N3 Na1 114.0(3) . . ?
C28 N4 Na2 106.9(3) . . ?
C29 N4 Na2 114.1(4) . . ?
C29 N4 C28 110.1(5) . . ?
C30 N4 Na2 104.3(3) . . ?
C30 N4 C28 112.9(5) . . ?
C30 N4 C29 108.5(5) . . ?
C26 N5 Na2 106.9(3) . . ?
C27 N5 Na2 108.8(3) . . ?
C27 N5 C26 110.1(5) . . ?
C31 N5 Na2 111.3(4) . . ?
C31 N5 C26 109.3(5) . . ?
C31 N5 C27 110.3(5) . . ?
C25 N6 Na2 110.5(3) . . ?
C25 N6 C32 110.7(5) . . ?
C25 N6 C33 109.3(5) . . ?
C32 N6 Na2 89.0(3) . . ?
C33 N6 Na2 127.0(4) . . ?
C33 N6 C32 108.1(5) . . ?
C2 C1 H1 117.9 . . ?
C6 C1 H1 117.9 . . ?
C6 C1 C2 124.2(4) . . ?
C1 C2 C3 117.7(4) . . ?
C1 C2 C17 121.3(4) . . ?
C3 C2 C17 121.0(4) . . ?
O2 C3 Mg1 39.66(17) . . ?
O2 C3 C2 122.5(4) . . ?
O2 C3 C4 118.9(4) . . ?
C2 C3 Mg1 128.1(3) . . ?
C4 C3 Mg1 98.6(3) . . ?
C4 C3 C2 118.6(4) . . ?
C3 C4 C7 119.9(4) . . ?
C5 C4 C3 121.6(4) . . ?
C5 C4 C7 118.3(4) . . ?
C4 C5 C6 119.1(4) . . ?
C4 C5 C14 120.8(4) . . ?
C6 C5 C14 120.0(4) . . ?
C1 C6 C5 118.5(4) . . ?
C1 C6 C13 120.4(4) . . ?
C5 C6 C13 121.1(4) . . ?
C8 C7 C4 119.1(4) . . ?
C8 C7 C12 122.1(4) . . ?
C12 C7 C4 118.6(4) . . ?
O1 C8 Mg1 40.38(17) . . ?
O1 C8 C7 120.0(4) . . ?
O1 C8 C9 121.5(4) . . ?
C7 C8 Mg1 99.6(3) . . ?
C7 C8 C9 118.4(4) . . ?
C9 C8 Mg1 127.4(3) . . ?
C8 C9 C21 121.6(4) . . ?
C10 C9 C8 117.4(4) . . ?
C10 C9 C21 121.0(4) . . ?
C9 C10 H10 117.9 . . ?
C11 C10 C9 124.1(4) . . ?
C11 C10 H10 117.9 . . ?
C10 C11 C12 119.6(4) . . ?
C10 C11 C16 121.0(4) . . ?
C12 C11 C16 119.4(4) . . ?
C7 C12 C15 121.7(4) . . ?
C11 C12 C7 118.0(4) . . ?
C11 C12 C15 120.3(4) . . ?
C6 C13 H13A 109.5 . . ?
C6 C13 H13B 109.5 . . ?
C6 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C14 H14A 109.5 . . ?
C5 C14 H14B 109.5 . . ?
C5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 C17 C18 111.8(4) . . ?
C19 C17 C2 111.7(4) . . ?
C19 C17 C18 107.4(4) . . ?
C19 C17 C20 110.6(4) . . ?
C20 C17 C2 108.1(4) . . ?
C20 C17 C18 107.2(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C9 112.5(4) . . ?
C22 C21 C23 106.4(4) . . ?
C23 C21 C9 107.8(4) . . ?
C24 C21 C9 111.9(4) . . ?
C24 C21 C22 108.2(5) . . ?
C24 C21 C23 109.9(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N6 C25 H25A 108.7 . . ?
N6 C25 H25B 108.7 . . ?
N6 C25 C26 114.2(5) . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
N5 C26 C25 115.6(5) . . ?
N5 C26 H26A 108.4 . . ?
N5 C26 H26B 108.4 . . ?
C25 C26 H26A 108.4 . . ?
C25 C26 H26B 108.4 . . ?
H26A C26 H26B 107.4 . . ?
N5 C27 H27A 109.2 . . ?
N5 C27 H27B 109.2 . . ?
N5 C27 C28 111.9(4) . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
N4 C28 C27 113.4(5) . . ?
N4 C28 H28A 108.9 . . ?
N4 C28 H28B 108.9 . . ?
C27 C28 H28A 108.9 . . ?
C27 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
N4 C29 H29A 109.5 . . ?
N4 C29 H29B 109.5 . . ?
N4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C30 H30A 109.5 . . ?
N4 C30 H30B 109.5 . . ?
N4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 H31A 109.5 . . ?
N5 C31 H31B 109.5 . . ?
N5 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N6 C32 H32A 109.5 . . ?
N6 C32 H32B 109.5 . . ?
N6 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N6 C33 H33A 109.5 . . ?
N6 C33 H33B 109.5 . . ?
N6 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 H34A 108.8 . . ?
N3 C34 H34B 108.8 . . ?
N3 C34 C35 113.8(4) . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
N2 C35 C34 113.1(4) . . ?
N2 C35 H35A 109.0 . . ?
N2 C35 H35B 109.0 . . ?
C34 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
N2 C36 H36A 108.7 . . ?
N2 C36 H36B 108.7 . . ?
N2 C36 C37 114.2(5) . . ?
H36A C36 H36B 107.6 . . ?
C37 C36 H36A 108.7 . . ?
C37 C36 H36B 108.7 . . ?
N1 C37 C36 113.0(4) . . ?
N1 C37 H37A 109.0 . . ?
N1 C37 H37B 109.0 . . ?
C36 C37 H37A 109.0 . . ?
C36 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
N1 C38 H38A 109.5 . . ?
N1 C38 H38B 109.5 . . ?
N1 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N1 C39 H39A 109.5 . . ?
N1 C39 H39B 109.5 . . ?
N1 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N3 C40 H40A 109.5 . . ?
N3 C40 H40B 109.5 . . ?
N3 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 H41A 109.5 . . ?
N3 C41 H41B 109.5 . . ?
N3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N2 C42 H42A 109.5 . . ?
N2 C42 H42B 109.5 . . ?
N2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Mg1 C43 H43A 109.9 . . ?
Mg1 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
C45 C43 Mg1 108.9(5) . . ?
C45 C43 H43A 109.9 . . ?
C45 C43 H43B 109.9 . . ?
C45A C43 Mg1 118.6(11) . . ?
Mg1 C44 H44A 109.6 . . ?
Mg1 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
C48 C44 Mg1 110.4(3) . . ?
C48 C44 H44A 109.6 . . ?
C48 C44 H44B 109.6 . . ?
C43 C45 H45A 106.9 . . ?
C43 C45 H45B 106.9 . . ?
H45A C45 H45B 106.7 . . ?
C46 C45 C43 121.8(11) . . ?
C46 C45 H45A 106.9 . . ?
C46 C45 H45B 106.9 . . ?
C45 C46 H46A 108.7 . . ?
C45 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
C47 C46 C45 114.3(12) . . ?
C47 C46 H46A 108.7 . . ?
C47 C46 H46B 108.7 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 107.5 . . ?
C44 C48 H48B 107.5 . . ?
H48A C48 H48B 107.0 . . ?
C49 C48 C44 119.3(5) . . ?
C49 C48 H48A 107.5 . . ?
C49 C48 H48B 107.5 . . ?
C48 C49 H49A 108.4 . . ?
C48 C49 H49B 108.4 . . ?
H49A C49 H49B 107.4 . . ?
C50 C49 C48 115.6(7) . . ?
C50 C49 H49A 108.4 . . ?
C50 C49 H49B 108.4 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H46C C46A H46D 107.5 . . ?
C47A C46A H46C 108.4 . . ?
C47A C46A H46D 108.4 . . ?
C47A C46A C45A 115(3) . . ?
C45A C46A H46C 108.4 . . ?
C45A C46A H46D 108.4 . . ?
C46A C47A H47D 109.5 . . ?
C46A C47A H47E 109.5 . . ?
C46A C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C43 C45A H45C 108.3 . . ?
C43 C45A H45D 108.3 . . ?
C46A C45A C43 116(3) . . ?
C46A C45A H45C 108.3 . . ?
C46A C45A H45D 108.3 . . ?
H45C C45A H45D 107.4 . . ?
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 Na1 3.146(2) . ?
Mg1 Na2 3.137(2) . ?
Mg1 O1 2.011(3) . ?
Mg1 O2 2.009(3) . ?
Mg1 C3 2.854(5) . ?
Mg1 C8 2.838(4) . ?
Mg1 C43 2.203(6) . ?
Mg1 C44 2.204(5) . ?
Na1 O1 2.279(3) . ?
Na1 N1 2.614(4) . ?
Na1 N2 2.558(4) . ?
Na1 N3 2.520(4) . ?
Na2 O2 2.267(3) . ?
Na2 N4 2.492(5) . ?
Na2 N5 2.514(5) . ?
Na2 N6 2.618(4) . ?
O1 C8 1.348(5) . ?
O2 C3 1.349(5) . ?
N1 C37 1.465(7) . ?
N1 C38 1.474(7) . ?
N1 C39 1.444(7) . ?
N2 C35 1.462(6) . ?
N2 C36 1.481(7) . ?
N2 C42 1.474(7) . ?
N3 C34 1.461(7) . ?
N3 C40 1.465(7) . ?
N3 C41 1.474(7) . ?
N4 C28 1.469(8) . ?
N4 C29 1.459(7) . ?
N4 C30 1.451(8) . ?
N5 C26 1.491(7) . ?
N5 C27 1.462(7) . ?
N5 C31 1.437(9) . ?
N6 C25 1.454(7) . ?
N6 C32 1.473(7) . ?
N6 C33 1.464(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.394(7) . ?
C1 C6 1.380(7) . ?
C2 C3 1.421(6) . ?
C2 C17 1.537(6) . ?
C3 C4 1.420(6) . ?
C4 C5 1.403(7) . ?
C4 C7 1.510(6) . ?
C5 C6 1.406(7) . ?
C5 C14 1.508(6) . ?
C6 C13 1.504(7) . ?
C7 C8 1.410(6) . ?
C7 C12 1.414(6) . ?
C8 C9 1.428(6) . ?
C9 C10 1.390(6) . ?
C9 C21 1.543(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(7) . ?
C11 C12 1.396(7) . ?
C11 C16 1.520(6) . ?
C12 C15 1.499(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.548(7) . ?
C17 C19 1.524(8) . ?
C17 C20 1.535(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.535(7) . ?
C21 C23 1.541(7) . ?
C21 C24 1.490(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.502(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.514(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.504(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.515(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C45 1.539(14) . ?
C43 C45A 1.56(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C48 1.521(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.504(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.498(11) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.474(8) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.451(12) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C46A C47A 1.501(13) . ?
C46A C45A 1.508(13) . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 O1 C8 C7 67.5(4) . . . . ?
Mg1 O1 C8 C9 -112.3(4) . . . . ?
Mg1 O2 C3 C2 -112.2(4) . . . . ?
Mg1 O2 C3 C4 66.5(4) . . . . ?
Mg1 C3 C4 C5 -138.1(4) . . . . ?
Mg1 C3 C4 C7 46.9(4) . . . . ?
Mg1 C8 C9 C10 125.9(4) . . . . ?
Mg1 C8 C9 C21 -56.0(5) . . . . ?
Mg1 C43 C45 C46 150.2(8) . . . . ?
Mg1 C43 C45A C46A 168.7(18) . . . . ?
Mg1 C44 C48 C49 156.8(5) . . . . ?
Na1 O1 C8 Mg1 -139.2(5) . . . . ?
Na1 O1 C8 C7 -71.7(6) . . . . ?
Na1 O1 C8 C9 108.5(5) . . . . ?
Na1 N1 C37 C36 29.9(5) . . . . ?
Na1 N2 C35 C34 37.7(5) . . . . ?
Na1 N2 C36 C37 49.3(5) . . . . ?
Na1 N3 C34 C35 46.8(5) . . . . ?
Na2 O2 C3 Mg1 -139.8(5) . . . . ?
Na2 O2 C3 C2 108.0(5) . . . . ?
Na2 O2 C3 C4 -73.2(5) . . . . ?
Na2 N4 C28 C27 45.9(5) . . . . ?
Na2 N5 C26 C25 49.3(6) . . . . ?
Na2 N5 C27 C28 39.3(6) . . . . ?
Na2 N6 C25 C26 25.4(6) . . . . ?
O1 C8 C9 C10 174.9(4) . . . . ?
O1 C8 C9 C21 -7.0(6) . . . . ?
O2 C3 C4 C5 -174.4(4) . . . . ?
O2 C3 C4 C7 10.6(6) . . . . ?
N2 C36 C37 N1 -55.9(6) . . . . ?
N3 C34 C35 N2 -61.1(6) . . . . ?
N5 C27 C28 N4 -61.0(7) . . . . ?
N6 C25 C26 N5 -53.1(7) . . . . ?
C1 C2 C3 Mg1 126.8(4) . . . . ?
C1 C2 C3 O2 175.5(4) . . . . ?
C1 C2 C3 C4 -3.3(6) . . . . ?
C1 C2 C17 C18 -2.1(6) . . . . ?
C1 C2 C17 C19 -122.5(5) . . . . ?
C1 C2 C17 C20 115.7(5) . . . . ?
C2 C1 C6 C5 4.4(7) . . . . ?
C2 C1 C6 C13 -176.0(5) . . . . ?
C2 C3 C4 C5 4.4(6) . . . . ?
C2 C3 C4 C7 -170.6(4) . . . . ?
C3 C2 C17 C18 179.4(4) . . . . ?
C3 C2 C17 C19 59.0(6) . . . . ?
C3 C2 C17 C20 -62.9(5) . . . . ?
C3 C4 C5 C6 -1.1(6) . . . . ?
C3 C4 C5 C14 175.9(4) . . . . ?
C3 C4 C7 C8 -77.1(5) . . . . ?
C3 C4 C7 C12 106.4(5) . . . . ?
C4 C5 C6 C1 -3.2(6) . . . . ?
C4 C5 C6 C13 177.2(4) . . . . ?
C4 C7 C8 Mg1 46.8(4) . . . . ?
C4 C7 C8 O1 9.4(6) . . . . ?
C4 C7 C8 C9 -170.8(4) . . . . ?
C4 C7 C12 C11 174.7(4) . . . . ?
C4 C7 C12 C15 -5.4(6) . . . . ?
C5 C4 C7 C8 107.7(5) . . . . ?
C5 C4 C7 C12 -68.8(5) . . . . ?
C6 C1 C2 C3 -1.0(7) . . . . ?
C6 C1 C2 C17 -179.6(4) . . . . ?
C7 C4 C5 C6 174.0(4) . . . . ?
C7 C4 C5 C14 -9.0(6) . . . . ?
C7 C8 C9 C10 -4.9(6) . . . . ?
C7 C8 C9 C21 173.2(4) . . . . ?
C8 C7 C12 C11 -1.7(6) . . . . ?
C8 C7 C12 C15 178.2(4) . . . . ?
C8 C9 C10 C11 0.5(7) . . . . ?
C8 C9 C21 C22 -176.8(5) . . . . ?
C8 C9 C21 C23 -59.7(6) . . . . ?
C8 C9 C21 C24 61.2(6) . . . . ?
C9 C10 C11 C12 3.4(7) . . . . ?
C9 C10 C11 C16 -176.6(4) . . . . ?
C10 C9 C21 C22 1.3(7) . . . . ?
C10 C9 C21 C23 118.3(5) . . . . ?
C10 C9 C21 C24 -120.8(5) . . . . ?
C10 C11 C12 C7 -2.8(6) . . . . ?
C10 C11 C12 C15 177.3(4) . . . . ?
C12 C7 C8 Mg1 -136.8(4) . . . . ?
C12 C7 C8 O1 -174.2(4) . . . . ?
C12 C7 C8 C9 5.6(6) . . . . ?
C14 C5 C6 C1 179.8(4) . . . . ?
C14 C5 C6 C13 0.2(7) . . . . ?
C16 C11 C12 C7 177.3(4) . . . . ?
C16 C11 C12 C15 -2.7(7) . . . . ?
C17 C2 C3 Mg1 -54.6(5) . . . . ?
C17 C2 C3 O2 -6.0(6) . . . . ?
C17 C2 C3 C4 175.3(4) . . . . ?
C21 C9 C10 C11 -177.6(4) . . . . ?
C26 N5 C27 C28 156.2(5) . . . . ?
C27 N5 C26 C25 -68.7(7) . . . . ?
C29 N4 C28 C27 170.4(5) . . . . ?
C30 N4 C28 C27 -68.2(6) . . . . ?
C31 N5 C26 C25 170.0(5) . . . . ?
C31 N5 C27 C28 -83.0(6) . . . . ?
C32 N6 C25 C26 -71.5(6) . . . . ?
C33 N6 C25 C26 169.5(5) . . . . ?
C35 N2 C36 C37 -68.7(6) . . . . ?
C36 N2 C35 C34 155.5(4) . . . . ?
C38 N1 C37 C36 171.0(5) . . . . ?
C39 N1 C37 C36 -71.4(6) . . . . ?
C40 N3 C34 C35 -69.0(5) . . . . ?
C41 N3 C34 C35 171.2(4) . . . . ?
C42 N2 C35 C34 -84.4(5) . . . . ?
C42 N2 C36 C37 170.4(5) . . . . ?
C43 C45 C46 C47 61.3(16) . . . . ?
C44 C48 C49 C50 59.8(9) . . . . ?
C47A C46A C45A C43 -65(4) . . . . ?
