#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/77/2207710.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2207710
loop_
_publ_author_name
'Matthews, J.S.'
'Ouattara, T. S.'
'Butcher, R. J.'
_publ_section_title
Hexakis[μ₂-4-(N-n-butylimino)pentan-2-onato]trimagnesium(II)
_journal_coeditor_code           YA6262
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2598
_journal_page_last               m2600
_journal_paper_doi               10.1107/S1600536805033830
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Mg3 (C9 H16 N1 O1)6]'
_chemical_formula_moiety         'C54 H96 Mg3 N6 O6'
_chemical_formula_sum            'C54 H96 Mg3 N6 O6'
_chemical_formula_weight         998.30
_chemical_name_systematic
;
Hexakis[μ₂-4-(N-n-butylimino)pentan-2-onato]trimagnesium(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                100.564(2)
_cell_angle_beta                 103.537(2)
_cell_angle_gamma                111.743(2)
_cell_formula_units_Z            1
_cell_length_a                   10.8426(11)
_cell_length_b                   10.7220(11)
_cell_length_c                   14.7728(16)
_cell_measurement_reflns_used    4561
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.7
_cell_volume                     1479.9(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_av_sigmaI/netI    0.094
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10557
_diffrn_reflns_theta_full        28.3
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.10
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             546
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6885
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.128
_refine_ls_R_factor_gt           0.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0592P)²+1.0113P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.140
_refine_ls_wR_factor_ref         0.164
_reflns_number_gt                4115
_reflns_number_total             6885
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ya6262.cif
_cod_data_source_block           I
_cod_database_code               2207710
_cod_database_fobs_code          2207710
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Mg1 0.0000 0.5000 0.5000 0.0202(3) Uani d S 1 . . Mg
Mg2 -0.21656(9) 0.28382(9) 0.33200(6) 0.0207(2) Uani d . 1 . . Mg
O1A -0.04601(19) 0.47285(19) 0.35167(13) 0.0249(4) Uani d . 1 . . O
O1B -0.21869(19) 0.41750(19) 0.45290(13) 0.0255(4) Uani d . 1 . . O
O1C -0.05805(19) 0.28664(18) 0.44622(13) 0.0251(4) Uani d . 1 . . O
N1A -0.3281(2) 0.3404(2) 0.21288(16) 0.0263(5) Uani d . 1 . . N
N1B -0.4061(2) 0.1255(2) 0.34456(16) 0.0272(5) Uani d . 1 . . N
N1C -0.1696(2) 0.1335(2) 0.24028(16) 0.0268(5) Uani d . 1 . . N
C1A 0.1177(3) 0.6767(3) 0.3301(2) 0.0355(7) Uani d . 1 . . C
H1AA 0.1429 0.7291 0.3985 0.053 Uiso calc R 1 . . H
H1AB 0.1184 0.7397 0.2896 0.053 Uiso calc R 1 . . H
H1AC 0.1861 0.6392 0.3234 0.053 Uiso calc R 1 . . H
C2A -0.0267(3) 0.5573(3) 0.2974(2) 0.0274(6) Uani d . 1 . . C
C3A -0.1280(3) 0.5426(3) 0.2160(2) 0.0318(7) Uani d . 1 . . C
H3AA -0.0985 0.6067 0.1803 0.038 Uiso calc R 1 . . H
C4A -0.2730(3) 0.4431(3) 0.1774(2) 0.0279(6) Uani d . 1 . . C
C5A -0.3588(4) 0.4639(3) 0.0881(2) 0.0412(8) Uani d . 1 . . C
H5AA -0.4428 0.4688 0.0991 0.062 Uiso calc R 1 . . H
H5AB -0.3871 0.3847 0.0305 0.062 Uiso calc R 1 . . H
H5AC -0.3015 0.5517 0.0777 0.062 Uiso calc R 1 . . H
C6A -0.4811(3) 0.2516(3) 0.1695(2) 0.0277(6) Uani d . 1 . . C
H6AA -0.5019 0.1556 0.1745 0.033 Uiso calc R 1 . . H
H6AB -0.5119 0.2448 0.0994 0.033 Uiso calc R 1 . . H
C7A -0.5639(3) 0.3113(3) 0.2206(2) 0.0306(7) Uani d . 1 . . C
H7AA -0.5290 0.3234 0.2913 0.037 Uiso calc R 1 . . H
H7AB -0.5470 0.4052 0.2124 0.037 Uiso calc R 1 . . H
C8A -0.7217(3) 0.2166(4) 0.1805(2) 0.0423(8) Uani d D 1 . . C
H8AA -0.7380 0.1210 0.1849 0.051 Uiso calc R 1 . . H
H8AB -0.7681 0.2534 0.2216 0.051 Uiso calc R 1 . . H
C9A -0.7887(4) 0.2067(4) 0.0753(2) 0.0562(10) Uani d D 1 . . C
H9AA -0.8882 0.1398 0.0520 0.084 Uiso calc R 1 . . H
H9AB -0.7404 0.1744 0.0346 0.084 Uiso calc R 1 . . H
H9AC -0.7805 0.2995 0.0713 0.084 Uiso calc R 1 . . H
C1B -0.2903(3) 0.5308(3) 0.5724(2) 0.0364(7) Uani d . 1 . . C
H1BA -0.1969 0.5658 0.6210 0.055 Uiso calc R 1 . . H
H1BB -0.3621 0.5052 0.6041 0.055 Uiso calc R 1 . . H
H1BC -0.2951 0.6044 0.5429 0.055 Uiso calc R 1 . . H
C2B -0.3161(3) 0.4021(3) 0.4935(2) 0.0274(6) Uani d . 1 . . C
C3B -0.4364(3) 0.2804(3) 0.4690(2) 0.0304(7) Uani d . 1 . . C
H3BA -0.4998 0.2845 0.5030 0.036 Uiso calc R 1 . . H
C4B -0.4790(3) 0.1482(3) 0.3992(2) 0.0282(6) Uani d . 1 . . C
C5B -0.6195(3) 0.0336(3) 0.3927(2) 0.0396(8) Uani d . 1 . . C
H5BA -0.6058 -0.0478 0.4053 0.059 Uiso calc R 1 . . H
H5BB -0.6874 0.0050 0.3274 0.059 Uiso calc R 1 . . H
H5BC -0.6551 0.0703 0.4414 0.059 Uiso calc R 1 . . H
C6B -0.4596(3) -0.0186(3) 0.2780(2) 0.0296(6) Uani d . 1 A . C
H6BA -0.4339 -0.0122 0.2184 0.036 Uiso calc R 1 . . H
H6BB -0.5635 -0.0646 0.2583 0.036 Uiso calc R 1 . . H
C7B -0.4009(3) -0.1094(3) 0.3248(2) 0.0388(8) Uani d . 1 . . C
H71 -0.4441 -0.1318 0.3728 0.047 Uiso d R 1 A . H
H72 -0.3006 -0.0565 0.3551 0.047 Uiso d R 1 . . H
C8B -0.4303(3) -0.2475(4) 0.2472(3) 0.0393(10) Uani d PD 0.855(5) A 1 C
H8BA -0.3903 -0.2221 0.1958 0.047 Uiso calc PR 0.855(5) A 1 H
H8BB -0.3822 -0.2982 0.2792 0.047 Uiso calc PR 0.855(5) A 1 H
C9B -0.5865(3) -0.3443(3) 0.2002(3) 0.0409(10) Uani d PD 0.855(5) A 1 C
H9BA -0.5996 -0.4287 0.1525 0.061 Uiso calc PR 0.855(5) A 1 H
H9BB -0.6343 -0.2952 0.1674 0.061 Uiso calc PR 0.855(5) A 1 H
H9BC -0.6261 -0.3715 0.2506 0.061 Uiso calc PR 0.855(5) A 1 H
C8D -0.481(3) -0.256(2) 0.2822(15) 0.0393(10) Uani d PD 0.145(5) A 2 C
H8DA -0.5821 -0.2836 0.2728 0.047 Uiso calc PR 0.145(5) A 2 H
H8DB -0.4475 -0.3086 0.3227 0.047 Uiso calc PR 0.145(5) A 2 H
C9D -0.456(3) -0.281(2) 0.1850(16) 0.0409(10) Uani d PD 0.145(5) A 2 C
H9DA -0.5150 -0.3795 0.1458 0.061 Uiso calc PR 0.145(5) A 2 H
H9DB -0.3564 -0.2611 0.1965 0.061 Uiso calc PR 0.145(5) A 2 H
H9DC -0.4787 -0.2191 0.1501 0.061 Uiso calc PR 0.145(5) A 2 H
C1C 0.1060(3) 0.2293(3) 0.5490(2) 0.0350(7) Uani d . 1 . . C
H1CA 0.1727 0.3289 0.5771 0.053 Uiso calc R 1 . . H
H1CB 0.1576 0.1720 0.5419 0.053 Uiso calc R 1 . . H
H1CC 0.0514 0.2016 0.5921 0.053 Uiso calc R 1 . . H
C2C 0.0071(3) 0.2067(3) 0.4497(2) 0.0288(6) Uani d . 1 . . C
C3C -0.0075(3) 0.1061(3) 0.3701(2) 0.0308(7) Uani d . 1 . . C
H3CA 0.0413 0.0504 0.3830 0.037 Uiso calc R 1 . . H
C4C -0.0879(3) 0.0747(3) 0.2693(2) 0.0263(6) Uani d . 1 . . C
C5C -0.0696(3) -0.0363(3) 0.2000(2) 0.0362(7) Uani d . 1 . . C
H5CA -0.0407 0.0004 0.1486 0.054 Uiso calc R 1 . . H
H5CB -0.1589 -0.1212 0.1705 0.054 Uiso calc R 1 . . H
H5CC 0.0027 -0.0595 0.2364 0.054 Uiso calc R 1 . . H
C6C -0.2359(3) 0.1008(3) 0.13353(19) 0.0301(7) Uani d . 1 . . C
H6CA -0.3263 0.1083 0.1209 0.036 Uiso calc R 1 . . H
H6CB -0.2565 0.0026 0.1008 0.036 Uiso calc R 1 . . H
C7C -0.1414(3) 0.2001(3) 0.0902(2) 0.0352(7) Uani d . 1 B . C
H7CA -0.1148 0.2986 0.1266 0.042 Uiso calc R 1 . . H
H7CB -0.0541 0.1872 0.0986 0.042 Uiso calc R 1 . . H
C8C -0.2114(4) 0.1758(4) -0.0171(2) 0.0471(9) Uani d D 1 . . C
H81 -0.2441 0.0802 -0.0532 0.056 Uiso d R 1 B . H
H82 -0.2996 0.1888 -0.0256 0.056 Uiso d R 1 . . H
C9C -0.1177(16) 0.257(3) -0.0685(16) 0.062(3) Uani d PD 0.66(5) B 1 C
H9CA -0.0417 0.2276 -0.0670 0.094 Uiso calc PR 0.66(5) B 1 H
H9CB -0.0773 0.3578 -0.0352 0.094 Uiso calc PR 0.66(5) B 1 H
H9CC -0.1736 0.2369 -0.1364 0.094 Uiso calc PR 0.66(5) B 1 H
C9E -0.115(4) 0.295(3) -0.046(2) 0.062(3) Uani d PD 0.34(5) B 2 C
H9EA -0.1174 0.3831 -0.0152 0.094 Uiso calc PR 0.34(5) B 2 H
H9EB -0.1473 0.2742 -0.1166 0.094 Uiso calc PR 0.34(5) B 2 H
H9EC -0.0188 0.3042 -0.0230 0.094 Uiso calc PR 0.34(5) B 2 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1A Mg1 O1A 2_566 . 180.0 ?
O1A Mg1 O1C 2_566 2_566 78.52(7) ?
O1A Mg1 O1C . 2_566 101.48(7) ?
O1A Mg1 O1C 2_566 . 101.48(7) ?
O1A Mg1 O1C . . 78.52(7) y
O1C Mg1 O1C 2_566 . 179.9980(10) ?
O1A Mg1 O1B 2_566 . 101.46(7) ?
O1A Mg1 O1B . . 78.54(7) y
O1C Mg1 O1B 2_566 . 101.89(7) ?
O1C Mg1 O1B . . 78.11(7) y
O1A Mg1 O1B 2_566 2_566 78.54(7) ?
O1A Mg1 O1B . 2_566 101.46(7) ?
O1C Mg1 O1B 2_566 2_566 78.11(7) ?
O1C Mg1 O1B . 2_566 101.89(7) ?
O1B Mg1 O1B . 2_566 180.0 ?
O1A Mg1 Mg2 2_566 . 133.13(5) ?
O1A Mg1 Mg2 . . 46.87(5) ?
O1C Mg1 Mg2 2_566 . 133.01(5) ?
O1C Mg1 Mg2 . . 46.99(5) ?
O1B Mg1 Mg2 . . 46.73(5) ?
O1B Mg1 Mg2 2_566 . 133.27(5) ?
O1A Mg1 Mg2 2_566 2_566 46.87(5) ?
O1A Mg1 Mg2 . 2_566 133.13(5) ?
O1C Mg1 Mg2 2_566 2_566 46.99(5) ?
O1C Mg1 Mg2 . 2_566 133.01(5) ?
O1B Mg1 Mg2 . 2_566 133.27(5) ?
O1B Mg1 Mg2 2_566 2_566 46.73(5) ?
Mg2 Mg1 Mg2 . 2_566 180.0 y
O1B Mg2 O1A . . 78.01(8) y
O1B Mg2 O1C . . 77.54(8) y
O1A Mg2 O1C . . 77.56(8) y
O1B Mg2 N1C . . 162.25(9) y
O1A Mg2 N1C . . 100.76(9) y
O1C Mg2 N1C . . 84.88(8) y
O1B Mg2 N1B . . 85.13(8) y
O1A Mg2 N1B . . 162.96(9) y
O1C Mg2 N1B . . 101.33(8) y
N1C Mg2 N1B . . 96.05(9) y
O1B Mg2 N1A . . 100.49(8) y
O1A Mg2 N1A . . 84.52(8) y
O1C Mg2 N1A . . 162.01(9) y
N1C Mg2 N1A . . 96.99(9) y
N1B Mg2 N1A . . 96.28(9) y
O1B Mg2 Mg1 . . 46.64(5) ?
O1A Mg2 Mg1 . . 46.27(5) ?
O1C Mg2 Mg1 . . 46.34(5) ?
N1C Mg2 Mg1 . . 120.43(7) ?
N1B Mg2 Mg1 . . 121.32(7) ?
N1A Mg2 Mg1 . . 119.94(7) ?
C2A O1A Mg1 . . 134.98(17) ?
C2A O1A Mg2 . . 131.03(17) ?
Mg1 O1A Mg2 . . 86.86(7) ?
C2B O1B Mg1 . . 136.67(17) ?
C2B O1B Mg2 . . 130.25(17) ?
Mg1 O1B Mg2 . . 86.63(7) ?
C2C O1C Mg1 . . 135.24(18) ?
C2C O1C Mg2 . . 130.86(18) ?
Mg1 O1C Mg2 . . 86.67(7) ?
C4A N1A C6A . . 117.5(2) ?
C4A N1A Mg2 . . 126.99(19) ?
C6A N1A Mg2 . . 115.51(17) ?
C4B N1B C6B . . 118.1(2) ?
C4B N1B Mg2 . . 126.62(19) ?
C6B N1B Mg2 . . 115.16(18) ?
C4C N1C C6C . . 117.7(2) ?
C4C N1C Mg2 . . 127.24(18) ?
C6C N1C Mg2 . . 115.01(18) ?
C2A C1A H1AA . . 109.5 ?
C2A C1A H1AB . . 109.5 ?
H1AA C1A H1AB . . 109.5 ?
C2A C1A H1AC . . 109.5 ?
H1AA C1A H1AC . . 109.5 ?
H1AB C1A H1AC . . 109.5 ?
O1A C2A C3A . . 124.1(3) ?
O1A C2A C1A . . 115.7(2) ?
C3A C2A C1A . . 120.1(3) ?
C2A C3A C4A . . 128.5(3) ?
C2A C3A H3AA . . 115.8 ?
C4A C3A H3AA . . 115.8 ?
N1A C4A C3A . . 123.6(3) ?
N1A C4A C5A . . 122.2(3) ?
C3A C4A C5A . . 114.1(3) ?
C4A C5A H5AA . . 109.5 ?
C4A C5A H5AB . . 109.5 ?
H5AA C5A H5AB . . 109.5 ?
C4A C5A H5AC . . 109.5 ?
H5AA C5A H5AC . . 109.5 ?
H5AB C5A H5AC . . 109.5 ?
N1A C6A C7A . . 111.7(2) ?
N1A C6A H6AA . . 109.3 ?
C7A C6A H6AA . . 109.3 ?
N1A C6A H6AB . . 109.3 ?
C7A C6A H6AB . . 109.3 ?
H6AA C6A H6AB . . 107.9 ?
C8A C7A C6A . . 112.5(2) ?
C8A C7A H7AA . . 109.1 ?
C6A C7A H7AA . . 109.1 ?
C8A C7A H7AB . . 109.1 ?
C6A C7A H7AB . . 109.1 ?
H7AA C7A H7AB . . 107.8 ?
C9A C8A C7A . . 113.0(3) ?
C9A C8A H8AA . . 109.0 ?
C7A C8A H8AA . . 109.0 ?
C9A C8A H8AB . . 109.0 ?
C7A C8A H8AB . . 109.0 ?
H8AA C8A H8AB . . 107.8 ?
C8A C9A H9AA . . 109.5 ?
C8A C9A H9AB . . 109.5 ?
H9AA C9A H9AB . . 109.5 ?
C8A C9A H9AC . . 109.5 ?
H9AA C9A H9AC . . 109.5 ?
H9AB C9A H9AC . . 109.5 ?
C2B C1B H1BA . . 109.5 ?
C2B C1B H1BB . . 109.5 ?
H1BA C1B H1BB . . 109.5 ?
C2B C1B H1BC . . 109.5 ?
H1BA C1B H1BC . . 109.5 ?
H1BB C1B H1BC . . 109.5 ?
O1B C2B C3B . . 124.4(3) ?
O1B C2B C1B . . 115.8(2) ?
C3B C2B C1B . . 119.8(3) ?
C2B C3B C4B . . 128.6(3) ?
C2B C3B H3BA . . 115.7 ?
C4B C3B H3BA . . 115.7 ?
N1B C4B C3B . . 123.7(3) ?
N1B C4B C5B . . 122.1(3) ?
C3B C4B C5B . . 114.3(3) ?
C4B C5B H5BA . . 109.5 ?
C4B C5B H5BB . . 109.5 ?
H5BA C5B H5BB . . 109.5 ?
C4B C5B H5BC . . 109.5 ?
H5BA C5B H5BC . . 109.5 ?
H5BB C5B H5BC . . 109.5 ?
N1B C6B C7B . . 112.7(2) ?
N1B C6B H6BA . . 109.1 ?
C7B C6B H6BA . . 109.1 ?
N1B C6B H6BB . . 109.1 ?
C7B C6B H6BB . . 109.1 ?
H6BA C6B H6BB . . 107.8 ?
C8D C7B C6B . . 115.3(10) ?
C8D C7B C8B . . 31.9(9) ?
C6B C7B C8B . . 111.7(3) ?
C8D C7B H71 . . 79.7 ?
C6B C7B H71 . . 107.5 ?
C8B C7B H71 . . 110.5 ?
C8D C7B H72 . . 129.1 ?
C6B C7B H72 . . 108.7 ?
C8B C7B H72 . . 108.2 ?
H71 C7B H72 . . 110.3 ?
C9B C8B C7B . . 112.4(3) ?
C9B C8B H8BA . . 109.1 ?
C7B C8B H8BA . . 109.1 ?
C9B C8B H8BB . . 109.1 ?
C7B C8B H8BB . . 109.1 ?
H8BA C8B H8BB . . 107.9 ?
C7B C8D C9D . . 102.5(17) ?
C7B C8D H71 . . 37.2 ?
C9D C8D H71 . . 139.5 ?
C7B C8D H8DA . . 111.3 ?
C9D C8D H8DA . . 111.3 ?
H71 C8D H8DA . . 89.0 ?
C7B C8D H8DB . . 111.3 ?
C9D C8D H8DB . . 111.3 ?
H71 C8D H8DB . . 93.0 ?
H8DA C8D H8DB . . 109.2 ?
C8D C9D H9DA . . 109.5 ?
C8D C9D H9DB . . 109.5 ?
H9DA C9D H9DB . . 109.5 ?
C8D C9D H9DC . . 109.5 ?
H9DA C9D H9DC . . 109.5 ?
H9DB C9D H9DC . . 109.5 ?
C2C C1C H1CA . . 109.5 ?
C2C C1C H1CB . . 109.5 ?
H1CA C1C H1CB . . 109.5 ?
C2C C1C H1CC . . 109.5 ?
H1CA C1C H1CC . . 109.5 ?
H1CB C1C H1CC . . 109.5 ?
O1C C2C C3C . . 124.3(3) ?
O1C C2C C1C . . 116.4(2) ?
C3C C2C C1C . . 119.3(3) ?
C2C C3C C4C . . 128.0(3) ?
C2C C3C H3CA . . 116.0 ?
C4C C3C H3CA . . 116.0 ?
N1C C4C C3C . . 123.6(3) ?
N1C C4C C5C . . 123.3(3) ?
C3C C4C C5C . . 113.1(3) ?
C4C C5C H5CA . . 109.5 ?
C4C C5C H5CB . . 109.5 ?
H5CA C5C H5CB . . 109.5 ?
C4C C5C H5CC . . 109.5 ?
H5CA C5C H5CC . . 109.5 ?
H5CB C5C H5CC . . 109.5 ?
N1C C6C C7C . . 112.1(2) ?
N1C C6C H6CA . . 109.2 ?
C7C C6C H6CA . . 109.2 ?
N1C C6C H6CB . . 109.2 ?
C7C C6C H6CB . . 109.2 ?
H6CA C6C H6CB . . 107.9 ?
C8C C7C C6C . . 112.9(3) ?
C8C C7C H7CA . . 109.0 ?
C6C C7C H7CA . . 109.0 ?
C8C C7C H7CB . . 109.0 ?
C6C C7C H7CB . . 109.0 ?
H7CA C7C H7CB . . 107.8 ?
C7C C8C C9E . . 106.8(14) ?
C7C C8C C9C . . 115.9(9) ?
C9E C8C C9C . . 17.8(12) ?
C7C C8C H81 . . 110.7 ?
C9E C8C H81 . . 121.3 ?
C9C C8C H81 . . 103.6 ?
C7C C8C H82 . . 109.0 ?
C9E C8C H82 . . 105.0 ?
C9C C8C H82 . . 113.3 ?
H81 C8C H82 . . 103.4 ?
C8C C9C H9CA . . 109.5 ?
C8C C9C H9CB . . 109.5 ?
C8C C9C H9CC . . 109.5 ?
C8C C9E H9EA . . 109.5 ?
C8C C9E H9EB . . 109.5 ?
H9EA C9E H9EB . . 109.5 ?
C8C C9E H9EC . . 109.5 ?
H9EA C9E H9EC . . 109.5 ?
H9EB C9E H9EC . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mg1 O1A . 2.0692(17) y
Mg1 O1B . 2.0825(19) y
Mg1 O1C . 2.0721(18) y
Mg1 O1A 2_566 2.0692(17) ?
Mg1 O1B 2_566 2.0826(19) ?
Mg1 Mg2 . 2.8593(9) y
Mg1 Mg2 2_566 2.8594(9) ?
Mg2 O1A . 2.090(2) y
Mg2 O1B . 2.086(2) y
Mg2 O1C . 2.095(2) y
Mg2 N1A . 2.206(2) y
Mg2 N1B . 2.202(2) y
Mg2 N1C . 2.196(2) y
O1A C2A . 1.308(3) ?
O1B C2B . 1.307(3) ?
O1C C2C . 1.297(3) ?
N1A C4A . 1.310(4) ?
N1A C6A . 1.476(4) ?
N1B C4B . 1.305(4) ?
N1B C6B . 1.484(3) ?
N1C C4C . 1.304(4) ?
N1C C6C . 1.486(3) ?
C1A C2A . 1.503(4) ?
C1A H1AA . 0.9800 ?
C1A H1AB . 0.9800 ?
C1A H1AC . 0.9800 ?
C2A C3A . 1.364(4) ?
C3A C4A . 1.431(4) ?
C3A H3AA . 0.9500 ?
C4A C5A . 1.530(4) ?
C5A H5AA . 0.9800 ?
C5A H5AB . 0.9800 ?
C5A H5AC . 0.9800 ?
C6A C7A . 1.533(4) ?
C6A H6AA . 0.9900 ?
C6A H6AB . 0.9900 ?
C7A C8A . 1.525(4) ?
C7A H7AA . 0.9900 ?
C7A H7AB . 0.9900 ?
C8A C9A . 1.520(3) ?
C8A H8AA . 0.9900 ?
C8A H8AB . 0.9900 ?
C9A H9AA . 0.9800 ?
C9A H9AB . 0.9800 ?
C9A H9AC . 0.9800 ?
C1B C2B . 1.520(4) ?
C1B H1BA . 0.9800 ?
C1B H1BB . 0.9800 ?
C1B H1BC . 0.9800 ?
C2B C3B . 1.371(4) ?
C3B C4B . 1.429(4) ?
C3B H3BA . 0.9500 ?
C4B C5B . 1.530(4) ?
C5B H5BA . 0.9800 ?
C5B H5BB . 0.9800 ?
C5B H5BC . 0.9800 ?
C6B C7B . 1.526(4) ?
C6B H6BA . 0.9900 ?
C6B H6BB . 0.9900 ?
C7B C8D . 1.41(2) ?
C7B C8B . 1.569(5) ?
C7B H71 . 0.9559 ?
C7B H72 . 0.9628 ?
C8B C9B . 1.520(3) ?
C8B H8BA . 0.9900 ?
C8B H8BB . 0.9900 ?
C9B H9BA . 0.9800 ?
C9B H9BB . 0.9800 ?
C9B H9BC . 0.9800 ?
C8D C9D . 1.520(3) ?
C8D H71 . 1.5574 ?
C8D H8DA . 0.9900 ?
C8D H8DB . 0.9900 ?
C9D H9DA . 0.9800 ?
C9D H9DB . 0.9800 ?
C9D H9DC . 0.9800 ?
C1C C2C . 1.517(4) ?
C1C H1CA . 0.9800 ?
C1C H1CB . 0.9800 ?
C1C H1CC . 0.9800 ?
C2C C3C . 1.377(4) ?
C3C C4C . 1.442(4) ?
C3C H3CA . 0.9500 ?
C4C C5C . 1.526(4) ?
C5C H5CA . 0.9800 ?
C5C H5CB . 0.9800 ?
C5C H5CC . 0.9800 ?
C6C C7C . 1.531(4) ?
C6C H6CA . 0.9900 ?
C6C H6CB . 0.9900 ?
C7C C8C . 1.514(4) ?
C7C H7CA . 0.9900 ?
C7C H7CB . 0.9900 ?
C8C C9E . 1.520(3) ?
C8C C9C . 1.520(3) ?
C8C H81 . 0.9505 ?
C8C H82 . 0.9996 ?
C9C H9CA . 0.9800 ?
C9C H9CB . 0.9800 ?
C9C H9CC . 0.9800 ?
C9E H9EA . 0.9800 ?
C9E H9EB . 0.9800 ?
C9E H9EC . 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_site_symmetry_1
_geom_torsion
O1A Mg1 Mg2 O1B 2_566 59.47(10)
O1A Mg1 Mg2 O1B . -120.53(10)
O1C Mg1 Mg2 O1B 2_566 -60.58(10)
O1C Mg1 Mg2 O1B . 119.42(10)
O1B Mg1 Mg2 O1B 2_566 180.0
Mg2 Mg1 Mg2 O1B 2_566 -177(7)
O1A Mg1 Mg2 O1A 2_566 180.0
O1C Mg1 Mg2 O1A 2_566 59.95(10)
O1C Mg1 Mg2 O1A . -120.05(10)
O1B Mg1 Mg2 O1A . 120.53(10)
O1B Mg1 Mg2 O1A 2_566 -59.47(10)
Mg2 Mg1 Mg2 O1A 2_566 -56(7)
O1A Mg1 Mg2 O1C 2_566 -59.95(10)
O1A Mg1 Mg2 O1C . 120.05(10)
O1C Mg1 Mg2 O1C 2_566 180.0
O1B Mg1 Mg2 O1C . -119.42(10)
O1B Mg1 Mg2 O1C 2_566 60.58(10)
Mg2 Mg1 Mg2 O1C 2_566 64(7)
O1A Mg1 Mg2 N1C 2_566 -105.22(11)
O1A Mg1 Mg2 N1C . 74.78(11)
O1C Mg1 Mg2 N1C 2_566 134.73(10)
O1C Mg1 Mg2 N1C . -45.27(10)
O1B Mg1 Mg2 N1C . -164.68(11)
O1B Mg1 Mg2 N1C 2_566 15.31(11)
Mg2 Mg1 Mg2 N1C 2_566 19(7)
O1A Mg1 Mg2 N1B 2_566 14.82(11)
O1A Mg1 Mg2 N1B . -165.18(11)
O1C Mg1 Mg2 N1B 2_566 -105.23(11)
O1C Mg1 Mg2 N1B . 74.77(11)
O1B Mg1 Mg2 N1B . -44.65(10)
O1B Mg1 Mg2 N1B 2_566 135.35(10)
Mg2 Mg1 Mg2 N1B 2_566 139(7)
O1A Mg1 Mg2 N1A 2_566 134.70(10)
O1A Mg1 Mg2 N1A . -45.30(10)
O1C Mg1 Mg2 N1A 2_566 14.65(11)
O1C Mg1 Mg2 N1A . -165.35(11)
O1B Mg1 Mg2 N1A . 75.24(10)
O1B Mg1 Mg2 N1A 2_566 -104.77(10)
Mg2 Mg1 Mg2 N1A 2_566 -101(7)
O1A Mg1 O1A C2A 2_566 3E1(10)
O1C Mg1 O1A C2A 2_566 11.2(3)
O1C Mg1 O1A C2A . -168.8(3)
O1B Mg1 O1A C2A . 111.2(3)
O1B Mg1 O1A C2A 2_566 -68.8(3)
Mg2 Mg1 O1A C2A . 151.0(3)
Mg2 Mg1 O1A C2A 2_566 -29.0(3)
O1A Mg1 O1A Mg2 2_566 -13E1(10)
O1C Mg1 O1A Mg2 2_566 -139.77(7)
O1C Mg1 O1A Mg2 . 40.23(7)
O1B Mg1 O1A Mg2 . -39.79(7)
O1B Mg1 O1A Mg2 2_566 140.21(7)
Mg2 Mg1 O1A Mg2 2_566 180.0
O1B Mg2 O1A C2A . -113.1(2)
O1C Mg2 O1A C2A . 167.2(2)
N1C Mg2 O1A C2A . 84.9(2)
N1B Mg2 O1A C2A . -104.7(4)
N1A Mg2 O1A C2A . -11.2(2)
Mg1 Mg2 O1A C2A . -153.0(3)
O1B Mg2 O1A Mg1 . 39.81(7)
O1C Mg2 O1A Mg1 . -39.88(7)
N1C Mg2 O1A Mg1 . -122.12(8)
N1B Mg2 O1A Mg1 . 48.2(3)
N1A Mg2 O1A Mg1 . 141.78(8)
O1A Mg1 O1B C2B 2_566 11.6(3)
O1A Mg1 O1B C2B . -168.4(3)
O1C Mg1 O1B C2B 2_566 -68.9(3)
O1C Mg1 O1B C2B . 111.1(3)
O1B Mg1 O1B C2B 2_566 87(8)
Mg2 Mg1 O1B C2B . 151.7(3)
Mg2 Mg1 O1B C2B 2_566 -28.3(3)
O1A Mg1 O1B Mg2 2_566 -140.10(7)
O1A Mg1 O1B Mg2 . 39.90(7)
O1C Mg1 O1B Mg2 2_566 139.39(7)
O1C Mg1 O1B Mg2 . -40.61(7)
O1B Mg1 O1B Mg2 2_566 -65(8)
Mg2 Mg1 O1B Mg2 2_566 180.0
O1A Mg2 O1B C2B . 165.7(2)
O1C Mg2 O1B C2B . -114.6(2)
N1C Mg2 O1B C2B . -106.5(3)
N1B Mg2 O1B C2B . -11.8(2)
N1A Mg2 O1B C2B . 83.6(2)
Mg1 Mg2 O1B C2B . -154.8(3)
O1A Mg2 O1B Mg1 . -39.52(7)
O1C Mg2 O1B Mg1 . 40.19(7)
N1C Mg2 O1B Mg1 . 48.3(3)
N1B Mg2 O1B Mg1 . 142.95(8)
N1A Mg2 O1B Mg1 . -121.55(8)
O1A Mg1 O1C C2C 2_566 -69.4(3)
O1A Mg1 O1C C2C . 110.6(3)
O1C Mg1 O1C C2C 2_566 -40(8)
O1B Mg1 O1C C2C . -168.9(3)
O1B Mg1 O1C C2C 2_566 11.1(3)
Mg2 Mg1 O1C C2C . 150.7(3)
Mg2 Mg1 O1C C2C 2_566 -29.3(3)
O1A Mg1 O1C Mg2 2_566 139.87(7)
O1A Mg1 O1C Mg2 . -40.13(7)
O1C Mg1 O1C Mg2 2_566 170(8)
O1B Mg1 O1C Mg2 . 40.40(7)
O1B Mg1 O1C Mg2 2_566 -139.60(7)
Mg2 Mg1 O1C Mg2 2_566 180.0
O1B Mg2 O1C C2C . 166.7(2)
O1A Mg2 O1C C2C . -113.1(2)
N1C Mg2 O1C C2C . -10.8(2)
N1B Mg2 O1C C2C . 84.3(2)
N1A Mg2 O1C C2C . -107.7(3)
Mg1 Mg2 O1C C2C . -152.9(3)
O1B Mg2 O1C Mg1 . -40.44(7)
O1A Mg2 O1C Mg1 . 39.83(7)
N1C Mg2 O1C Mg1 . 142.05(8)
N1B Mg2 O1C Mg1 . -122.79(8)
N1A Mg2 O1C Mg1 . 45.2(3)
O1B Mg2 N1A C4A . 86.2(2)
O1A Mg2 N1A C4A . 9.5(2)
O1C Mg2 N1A C4A . 4.2(4)
N1C Mg2 N1A C4A . -90.7(2)
N1B Mg2 N1A C4A . 172.4(2)
Mg1 Mg2 N1A C4A . 40.5(3)
O1B Mg2 N1A C6A . -93.92(18)
O1A Mg2 N1A C6A . -170.63(18)
O1C Mg2 N1A C6A . -175.9(2)
N1C Mg2 N1A C6A . 89.17(18)
N1B Mg2 N1A C6A . -7.74(19)
Mg1 Mg2 N1A C6A . -139.57(16)
O1B Mg2 N1B C4B . 11.3(2)
O1A Mg2 N1B C4B . 3.0(5)
O1C Mg2 N1B C4B . 87.5(2)
N1C Mg2 N1B C4B . 173.5(2)
N1A Mg2 N1B C4B . -88.8(2)
Mg1 Mg2 N1B C4B . 42.1(3)
O1B Mg2 N1B C6B . -173.37(19)
O1A Mg2 N1B C6B . 178.4(3)
O1C Mg2 N1B C6B . -97.13(19)
N1C Mg2 N1B C6B . -11.17(19)
N1A Mg2 N1B C6B . 86.58(19)
Mg1 Mg2 N1B C6B . -142.52(16)
O1B Mg2 N1C C4C . 0.6(5)
O1A Mg2 N1C C4C . 84.9(2)
O1C Mg2 N1C C4C . 8.6(2)
N1B Mg2 N1C C4C . -92.3(2)
N1A Mg2 N1C C4C . 170.6(2)
Mg1 Mg2 N1C C4C . 39.7(3)
O1B Mg2 N1C C6C . -177.1(3)
O1A Mg2 N1C C6C . -92.84(19)
O1C Mg2 N1C C6C . -169.12(19)
N1B Mg2 N1C C6C . 89.99(19)
N1A Mg2 N1C C6C . -7.1(2)
Mg1 Mg2 N1C C6C . -138.05(16)
Mg1 O1A C2A C3A . -133.2(3)
Mg2 O1A C2A C3A . 6.9(4)
Mg1 O1A C2A C1A . 46.6(4)
Mg2 O1A C2A C1A . -173.30(19)
O1A C2A C3A C4A . 4.6(5)
C1A C2A C3A C4A . -175.2(3)
C6A N1A C4A C3A . 176.1(2)
Mg2 N1A C4A C3A . -4.0(4)
C6A N1A C4A C5A . -5.7(4)
Mg2 N1A C4A C5A . 174.2(2)
C2A C3A C4A N1A . -5.7(5)
C2A C3A C4A C5A . 175.9(3)
C4A N1A C6A C7A . -88.8(3)
Mg2 N1A C6A C7A . 91.2(2)
N1A C6A C7A C8A . -176.8(2)
C6A C7A C8A C9A . -66.1(4)
Mg1 O1B C2B C3B . -133.5(3)
Mg2 O1B C2B C3B . 8.2(4)
Mg1 O1B C2B C1B . 46.8(4)
Mg2 O1B C2B C1B . -171.43(19)
O1B C2B C3B C4B . 1.8(5)
C1B C2B C3B C4B . -178.6(3)
C6B N1B C4B C3B . 177.4(3)
Mg2 N1B C4B C3B . -7.4(4)
C6B N1B C4B C5B . -3.1(4)
Mg2 N1B C4B C5B . 172.2(2)
C2B C3B C4B N1B . -1.8(5)
C2B C3B C4B C5B . 178.6(3)
C4B N1B C6B C7B . -91.5(3)
Mg2 N1B C6B C7B . 92.7(3)
N1B C6B C7B C8D . 158.4(10)
N1B C6B C7B C8B . -167.0(3)
C8D C7B C8B C9B . 38.8(19)
C6B C7B C8B C9B . -64.6(4)
C6B C7B C8D C9D . 71.3(18)
C8B C7B C8D C9D . -19.5(12)
Mg1 O1C C2C C3C . -132.6(3)
Mg2 O1C C2C C3C . 7.1(4)
Mg1 O1C C2C C1C . 46.9(4)
Mg2 O1C C2C C1C . -173.39(19)
O1C C2C C3C C4C . 3.9(5)
C1C C2C C3C C4C . -175.5(3)
C6C N1C C4C C3C . 174.6(3)
Mg2 N1C C4C C3C . -3.1(4)
C6C N1C C4C C5C . -6.5(4)
Mg2 N1C C4C C5C . 175.8(2)
C2C C3C C4C N1C . -5.7(5)
C2C C3C C4C C5C . 175.3(3)
C4C N1C C6C C7C . -87.4(3)
Mg2 N1C C6C C7C . 90.5(2)
N1C C6C C7C C8C . -175.6(3)
C6C C7C C8C C9E . 171.5(16)
C6C C7C C8C C9C . -172.1(12)
