#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:28:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179724 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/24/7002463.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_7002463
loop_
_publ_author_name
'Howard, Ruth H.'
'Alonso-Moreno, Carlos'
'Broomfield, Lewis M.'
'Hughes, David L.'
'Wright, Joseph A.'
'Bochmann, Manfred'
_publ_section_title
;
 Synthesis and structures of complexes with axially chiral
 isoquinolinyl-naphtholate ligands
;
_journal_issue                   40
_journal_name_full               'Dalton Transactions'
_journal_page_first              8667
_journal_page_last               8682
_journal_paper_doi               10.1039/b907982c
_journal_year                    2009
_chemical_formula_moiety         'C108 H112 Mg2 N4 O4, 2(C6 H14)'
_chemical_formula_structural     '[{Mg{L(H)}2}2].C6H14'
_chemical_formula_sum            'C120 H140 Mg2 N4 O4'
_chemical_formula_weight         1750.98
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 109.804(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.690(2)
_cell_length_b                   17.4249(15)
_cell_length_c                   22.9030(18)
_cell_measurement_reflns_used    11123
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.4999
_cell_measurement_theta_min      3.5343
_cell_volume                     11148.0(16)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
SHELXL-97 (Sheldrick, 2008), PLATON (Spek, 2003), WinGX (Farrugia, 1999)
and enCIFer (Allen et al., 2004)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/CCD'
_diffrn_measurement_method       'Thin slice φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_sigmaI/netI    0.1383
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            64046
_diffrn_reflns_theta_full        27.71
_diffrn_reflns_theta_max         27.71
_diffrn_reflns_theta_min         3.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSPACK; Oxford Diffraction, 2006)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
The strucuture contains a disorered molecule of isohexane, which
may be also be only partial occupancy. This could not be modelled
in a physically-reasonable manner, and was handled using SQUEEZE.
;
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.835
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         12817
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      0.843
_refine_ls_R_factor_all          0.1505
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0848P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1605
_reflns_number_gt                5533
_reflns_number_total             12817
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b907982c.txt
_cod_data_source_block           14
_cod_original_cell_volume        11148.0(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7002463
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.44417(3) 0.18526(4) 0.23744(3) 0.0267(2) Uani 1 1 d . . .
N1 N 0.43663(7) 0.07548(11) 0.19149(8) 0.0280(5) Uani 1 1 d . . .
O1 O 0.49326(5) 0.20366(9) 0.19231(7) 0.0263(4) Uani 1 1 d . . .
C1 C 0.44769(8) 0.13611(13) 0.10263(10) 0.0250(5) Uani 1 1 d . . .
C2 C 0.47262(8) 0.20201(14) 0.13036(10) 0.0260(5) Uani 1 1 d . . .
C3 C 0.47579(8) 0.26633(14) 0.09297(11) 0.0282(6) Uani 1 1 d . . .
C4 C 0.45346(8) 0.25967(14) 0.03027(11) 0.0298(6) Uani 1 1 d . . .
H4 H 0.4573 0.3003 0.0047 0.036 Uiso 1 1 calc R . .
C5 C 0.42514(8) 0.19647(14) 0.00112(10) 0.0277(5) Uani 1 1 d . . .
C6 C 0.39950(8) 0.19613(14) -0.06403(10) 0.0291(6) Uani 1 1 d . . .
H6 H 0.4023 0.2391 -0.0881 0.035 Uiso 1 1 calc R . .
C7 C 0.37116(8) 0.13649(14) -0.09292(11) 0.0314(6) Uani 1 1 d . . .
C8 C 0.36652(9) 0.07537(14) -0.05564(11) 0.0333(6) Uani 1 1 d . . .
H8 H 0.3461 0.0337 -0.0744 0.040 Uiso 1 1 calc R . .
C9 C 0.39035(8) 0.07374(14) 0.00684(11) 0.0308(6) Uani 1 1 d . . .
H9 H 0.3861 0.0311 0.0303 0.037 Uiso 1 1 calc R . .
C10 C 0.42133(8) 0.13412(13) 0.03754(10) 0.0250(5) Uani 1 1 d . . .
C11 C 0.44837(8) 0.06671(14) 0.14066(10) 0.0264(5) Uani 1 1 d . . .
C12 C 0.43229(9) 0.01139(15) 0.22346(11) 0.0337(6) Uani 1 1 d . . .
H12 H 0.4225 0.0180 0.2585 0.040 Uiso 1 1 calc R . .
C13 C 0.44092(9) -0.06012(15) 0.20873(11) 0.0369(6) Uani 1 1 d . . .
H13 H 0.4353 -0.1028 0.2312 0.044 Uiso 1 1 calc R . .
C14 C 0.45845(9) -0.07099(14) 0.15952(11) 0.0332(6) Uani 1 1 d . . .
C15 C 0.47358(10) -0.14362(15) 0.14548(12) 0.0420(7) Uani 1 1 d . . .
H15 H 0.4693 -0.1878 0.1673 0.050 Uiso 1 1 calc R . .
C16 C 0.49406(10) -0.15075(16) 0.10149(12) 0.0424(7) Uani 1 1 d . . .
H16 H 0.5043 -0.1997 0.0927 0.051 Uiso 1 1 calc R . .
C17 C 0.50022(9) -0.08600(15) 0.06877(11) 0.0361(6) Uani 1 1 d . . .
H17 H 0.5159 -0.0911 0.0390 0.043 Uiso 1 1 calc R . .
C18 C 0.48417(8) -0.01630(15) 0.07896(10) 0.0303(6) Uani 1 1 d . . .
H18 H 0.4872 0.0264 0.0547 0.036 Uiso 1 1 calc R . .
C19 C 0.46298(8) -0.00607(14) 0.12520(10) 0.0278(5) Uani 1 1 d . . .
C30 C 0.50123(9) 0.34151(14) 0.12082(11) 0.0330(6) Uani 1 1 d . . .
C31 C 0.55460(9) 0.32865(16) 0.15717(14) 0.0498(8) Uani 1 1 d . . .
H31A H 0.5696 0.3028 0.1305 0.075 Uiso 1 1 calc R . .
H31B H 0.5580 0.2967 0.1936 0.075 Uiso 1 1 calc R . .
H31C H 0.5702 0.3783 0.1706 0.075 Uiso 1 1 calc R . .
C32 C 0.47675(11) 0.37708(17) 0.16354(15) 0.0573(9) Uani 1 1 d . . .
H32A H 0.4940 0.4235 0.1829 0.086 Uiso 1 1 calc R . .
H32B H 0.4769 0.3401 0.1958 0.086 Uiso 1 1 calc R . .
H32C H 0.4436 0.3904 0.1392 0.086 Uiso 1 1 calc R . .
C33 C 0.49869(12) 0.40054(16) 0.07113(13) 0.0577(9) Uani 1 1 d . . .
H33A H 0.4651 0.4121 0.0477 0.087 Uiso 1 1 calc R . .
H33B H 0.5142 0.3801 0.0429 0.087 Uiso 1 1 calc R . .
H33C H 0.5151 0.4475 0.0907 0.087 Uiso 1 1 calc R . .
C70 C 0.34606(9) 0.13210(15) -0.16385(11) 0.0371(6) Uani 1 1 d . . .
C71 C 0.29195(9) 0.11841(18) -0.18024(12) 0.0494(8) Uani 1 1 d . . .
H71A H 0.2775 0.1624 -0.1665 0.074 Uiso 1 1 calc R . .
H71B H 0.2867 0.0718 -0.1594 0.074 Uiso 1 1 calc R . .
H71C H 0.2771 0.1123 -0.2252 0.074 Uiso 1 1 calc R . .
C72 C 0.35310(12) 0.20516(18) -0.19614(12) 0.0589(9) Uani 1 1 d . . .
H72A H 0.3873 0.2125 -0.1890 0.088 Uiso 1 1 calc R . .
H72B H 0.3408 0.2491 -0.1794 0.088 Uiso 1 1 calc R . .
H72C H 0.3357 0.2009 -0.2408 0.088 Uiso 1 1 calc R . .
C73 C 0.36803(10) 0.06489(17) -0.18717(12) 0.0462(7) Uani 1 1 d . . .
H73A H 0.3536 0.0613 -0.2324 0.069 Uiso 1 1 calc R . .
H73B H 0.3620 0.0172 -0.1683 0.069 Uiso 1 1 calc R . .
H73C H 0.4026 0.0728 -0.1758 0.069 Uiso 1 1 calc R . .
N11 N 0.40546(7) 0.14545(11) 0.30023(9) 0.0294(5) Uani 1 1 d . . .
O11 O 0.38999(5) 0.25148(9) 0.19808(7) 0.0306(4) Uani 1 1 d . . .
C101 C 0.33009(8) 0.18726(14) 0.22547(11) 0.0295(6) Uani 1 1 d . . .
C102 C 0.34473(8) 0.23268(14) 0.18565(11) 0.0290(6) Uani 1 1 d . . .
C103 C 0.30779(8) 0.26315(14) 0.13061(11) 0.0289(6) Uani 1 1 d . . .
C104 C 0.26314(8) 0.23116(14) 0.11387(11) 0.0323(6) Uani 1 1 d . . .
H104 H 0.2394 0.2496 0.0773 0.039 Uiso 1 1 calc R . .
C105 C 0.25025(8) 0.17256(14) 0.14756(11) 0.0321(6) Uani 1 1 d . . .
C106 C 0.20537(9) 0.13503(15) 0.12539(12) 0.0393(7) Uani 1 1 d . . .
H106 H 0.1832 0.1498 0.0862 0.047 Uiso 1 1 calc R . .
C107 C 0.19257(9) 0.07855(15) 0.15784(13) 0.0413(7) Uani 1 1 d . . .
C108 C 0.22619(9) 0.05988(16) 0.21657(13) 0.0435(7) Uani 1 1 d . . .
H108 H 0.2182 0.0213 0.2408 0.052 Uiso 1 1 calc R . .
C109 C 0.26978(9) 0.09539(15) 0.23976(12) 0.0408(7) Uani 1 1 d . . .
H109 H 0.2911 0.0812 0.2796 0.049 Uiso 1 1 calc R . .
C110 C 0.28367(9) 0.15253(15) 0.20580(11) 0.0339(6) Uani 1 1 d . . .
C111 C 0.36179(8) 0.17457(14) 0.28978(11) 0.0296(6) Uani 1 1 d . . .
C112 C 0.43165(9) 0.12491(15) 0.35931(11) 0.0366(6) Uani 1 1 d . . .
H112 H 0.4618 0.1014 0.3660 0.044 Uiso 1 1 calc R . .
C113 C 0.41797(10) 0.13548(17) 0.40890(12) 0.0462(7) Uani 1 1 d . . .
H113 H 0.4366 0.1157 0.4484 0.055 Uiso 1 1 calc R . .
C114 C 0.37522(10) 0.17671(18) 0.40123(12) 0.0470(7) Uani 1 1 d . . .
C115 C 0.36171(13) 0.2005(2) 0.45195(15) 0.0701(10) Uani 1 1 d . . .
H115 H 0.3804 0.1861 0.4930 0.084 Uiso 1 1 calc R . .
C116 C 0.32152(15) 0.2442(2) 0.44154(18) 0.0801(11) Uani 1 1 d . . .
H116 H 0.3128 0.2613 0.4756 0.096 Uiso 1 1 calc R . .
C117 C 0.29335(13) 0.2636(2) 0.38134(17) 0.0686(10) Uani 1 1 d . . .
H117 H 0.2654 0.2938 0.3749 0.082 Uiso 1 1 calc R . .
C118 C 0.30477(10) 0.24068(17) 0.33185(14) 0.0497(8) Uani 1 1 d . . .
H118 H 0.2848 0.2543 0.2911 0.060 Uiso 1 1 calc R . .
C119 C 0.34648(9) 0.19622(16) 0.34047(12) 0.0383(6) Uani 1 1 d . . .
C130 C 0.31894(9) 0.32930(14) 0.09479(11) 0.0338(6) Uani 1 1 d . . .
C131 C 0.34126(10) 0.39508(16) 0.13943(13) 0.0460(7) Uani 1 1 d . . .
H13A H 0.3191 0.4113 0.1605 0.069 Uiso 1 1 calc R . .
H13B H 0.3477 0.4384 0.1161 0.069 Uiso 1 1 calc R . .
H13C H 0.3713 0.3777 0.1703 0.069 Uiso 1 1 calc R . .
C132 C 0.35316(9) 0.30193(17) 0.06209(12) 0.0428(7) Uani 1 1 d . . .
H13D H 0.3821 0.2807 0.0928 0.064 Uiso 1 1 calc R . .
H13E H 0.3619 0.3453 0.0408 0.064 Uiso 1 1 calc R . .
H13F H 0.3375 0.2622 0.0317 0.064 Uiso 1 1 calc R . .
C133 C 0.27387(9) 0.36123(16) 0.04552(12) 0.0420(7) Uani 1 1 d . . .
H13G H 0.2586 0.3207 0.0158 0.063 Uiso 1 1 calc R . .
H13H H 0.2827 0.4039 0.0237 0.063 Uiso 1 1 calc R . .
H13I H 0.2515 0.3795 0.0656 0.063 Uiso 1 1 calc R . .
C170 C 0.14519(10) 0.03499(17) 0.13427(14) 0.0504(8) Uani 1 1 d . . .
C171 C 0.15601(12) -0.05078(18) 0.13185(17) 0.0684(10) Uani 1 1 d . . .
H17A H 0.1259 -0.0792 0.1146 0.103 Uiso 1 1 calc R . .
H17B H 0.1734 -0.0694 0.1739 0.103 Uiso 1 1 calc R . .
H17C H 0.1757 -0.0586 0.1055 0.103 Uiso 1 1 calc R . .
C172 C 0.11810(12) 0.0473(2) 0.17990(18) 0.0762(11) Uani 1 1 d . . .
H17D H 0.1123 0.1022 0.1831 0.114 Uiso 1 1 calc R . .
H17E H 0.1373 0.0273 0.2208 0.114 Uiso 1 1 calc R . .
H17F H 0.0874 0.0201 0.1649 0.114 Uiso 1 1 calc R . .
C173 C 0.11407(12) 0.0609(2) 0.07106(17) 0.0842(13) Uani 1 1 d . . .
H17G H 0.1071 0.1158 0.0723 0.126 Uiso 1 1 calc R . .
H17H H 0.0840 0.0319 0.0583 0.126 Uiso 1 1 calc R . .
H17I H 0.1307 0.0521 0.0413 0.126 Uiso 1 1 calc R . .
C201 C 0.2437(2) 0.0794(3) 0.3917(3) 0.148(2) Uani 1 1 d U . .
H20A H 0.2724 0.1048 0.3889 0.222 Uiso 1 1 calc R . .
H20B H 0.2151 0.1025 0.3617 0.222 Uiso 1 1 calc R . .
H20C H 0.2449 0.0246 0.3825 0.222 Uiso 1 1 calc R . .
C202 C 0.2421(2) 0.0886(3) 0.4541(3) 0.1350(19) Uani 1 1 d U . .
H20D H 0.2117 0.0660 0.4548 0.162 Uiso 1 1 calc R . .
H20E H 0.2409 0.1442 0.4623 0.162 Uiso 1 1 calc R . .
C203 C 0.28138(17) 0.0549(3) 0.5058(2) 0.1066(15) Uani 1 1 d U . .
H20F H 0.2841 0.0004 0.4953 0.128 Uiso 1 1 calc R . .
H20G H 0.3113 0.0805 0.5065 0.128 Uiso 1 1 calc R . .
C204 C 0.2803(3) 0.0568(5) 0.5686(3) 0.187(3) Uani 1 1 d U . .
H204 H 0.2471 0.0578 0.5705 0.224 Uiso 1 1 calc R . .
C205 C 0.3146(5) 0.1267(7) 0.6082(5) 0.349(7) Uani 1 1 d U . .
H20H H 0.3137 0.1275 0.6505 0.524 Uiso 1 1 calc R . .
H20I H 0.3030 0.1759 0.5879 0.524 Uiso 1 1 calc R . .
H20J H 0.3476 0.1183 0.6096 0.524 Uiso 1 1 calc R . .
C206 C 0.31223(19) -0.0013(4) 0.6114(3) 0.158(2) Uani 1 1 d U . .
H20K H 0.3046 -0.0526 0.5931 0.237 Uiso 1 1 calc R . .
H20L H 0.3072 -0.0001 0.6515 0.237 Uiso 1 1 calc R . .
H20M H 0.3457 0.0108 0.6174 0.237 Uiso 1 1 calc R . .
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'
Mg Mg 0.0486 0.0363 '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'
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
O11 Mg1 O1 131.91(7) . 2_655 ?
O11 Mg1 O1 106.78(7) . . ?
O1 Mg1 O1 76.23(7) 2_655 . ?
O11 Mg1 N1 111.63(8) . . ?
O1 Mg1 N1 116.27(7) 2_655 . ?
O1 Mg1 N1 82.45(7) . . ?
O11 Mg1 N11 87.55(7) . . ?
O1 Mg1 N11 94.07(7) 2_655 . ?
O1 Mg1 N11 165.67(7) . . ?
N1 Mg1 N11 92.73(8) . . ?
O11 Mg1 C2 88.86(7) . . ?
O1 Mg1 C2 101.91(7) 2_655 . ?
O1 Mg1 C2 25.70(6) . . ?
N1 Mg1 C2 71.64(7) . . ?
N11 Mg1 C2 161.34(7) . . ?
O11 Mg1 Mg1 137.56(6) . 2_655 ?
O1 Mg1 Mg1 40.11(5) 2_655 2_655 ?
O1 Mg1 Mg1 38.99(4) . 2_655 ?
N1 Mg1 Mg1 91.02(6) . 2_655 ?
N11 Mg1 Mg1 128.19(6) . 2_655 ?
C2 Mg1 Mg1 64.00(5) . 2_655 ?
C11 N1 C12 118.4(2) . . ?
C11 N1 Mg1 120.87(16) . . ?
C12 N1 Mg1 118.47(15) . . ?
C2 O1 Mg1 143.38(14) . 2_655 ?
C2 O1 Mg1 112.13(13) . . ?
Mg1 O1 Mg1 100.91(7) 2_655 . ?
C2 C1 C10 120.8(2) . . ?
C2 C1 C11 120.2(2) . . ?
C10 C1 C11 119.0(2) . . ?
O1 C2 C1 118.7(2) . . ?
O1 C2 C3 121.1(2) . . ?
C1 C2 C3 120.2(2) . . ?
C1 C2 Mg1 92.34(14) . . ?
C3 C2 Mg1 133.54(16) . . ?
C4 C3 C2 117.0(2) . . ?
C4 C3 C30 120.2(2) . . ?
C2 C3 C30 122.7(2) . . ?
C3 C4 C5 124.3(2) . . ?
C3 C4 H4 117.9 . . ?
C5 C4 H4 117.9 . . ?
C10 C5 C4 118.7(2) . . ?
C10 C5 C6 119.9(2) . . ?
C4 C5 C6 121.3(2) . . ?
C7 C6 C5 122.3(2) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C6 C7 C8 117.2(2) . . ?
C6 C7 C70 123.3(2) . . ?
C8 C7 C70 119.5(2) . . ?
C9 C8 C7 122.1(2) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C8 C9 C10 121.6(2) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C5 C10 C9 116.8(2) . . ?
C5 C10 C1 118.5(2) . . ?
C9 C10 C1 124.7(2) . . ?
N1 C11 C19 120.8(2) . . ?
N1 C11 C1 117.6(2) . . ?
C19 C11 C1 121.6(2) . . ?
C13 C12 N1 124.5(2) . . ?
C13 C12 H12 117.8 . . ?
N1 C12 H12 117.8 . . ?
C12 C13 C14 118.8(2) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C13 C14 C19 118.0(2) . . ?
C13 C14 C15 122.3(2) . . ?
C19 C14 C15 119.5(2) . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.9(2) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 120.9(2) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C14 C19 C18 117.8(2) . . ?
C14 C19 C11 118.8(2) . . ?
C18 C19 C11 123.3(2) . . ?
C33 C30 C32 106.9(2) . . ?
C33 C30 C31 106.6(2) . . ?
C32 C30 C31 109.7(2) . . ?
C33 C30 C3 111.9(2) . . ?
C32 C30 C3 109.7(2) . . ?
C31 C30 C3 111.8(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C72 C70 C73 109.1(2) . . ?
C72 C70 C71 108.4(2) . . ?
C73 C70 C71 109.3(2) . . ?
C72 C70 C7 111.9(2) . . ?
C73 C70 C7 107.2(2) . . ?
C71 C70 C7 110.9(2) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C111 N11 C112 118.1(2) . . ?
C111 N11 Mg1 116.51(15) . . ?
C112 N11 Mg1 118.46(15) . . ?
C102 O11 Mg1 125.32(15) . . ?
C102 C101 C110 121.2(2) . . ?
C102 C101 C111 120.5(2) . . ?
C110 C101 C111 118.2(2) . . ?
O11 C102 C101 121.7(2) . . ?
O11 C102 C103 120.6(2) . . ?
C101 C102 C103 117.7(2) . . ?
C104 C103 C102 117.8(2) . . ?
C104 C103 C130 121.8(2) . . ?
C102 C103 C130 120.4(2) . . ?
C103 C104 C105 124.0(2) . . ?
C103 C104 H104 118.0 . . ?
C105 C104 H104 118.0 . . ?
C104 C105 C110 117.6(2) . . ?
C104 C105 C106 122.4(2) . . ?
C110 C105 C106 120.0(2) . . ?
C107 C106 C105 122.7(2) . . ?
C107 C106 H106 118.6 . . ?
C105 C106 H106 118.6 . . ?
C106 C107 C108 116.6(2) . . ?
C106 C107 C170 124.1(2) . . ?
C108 C107 C170 119.4(2) . . ?
C109 C108 C107 122.3(3) . . ?
C109 C108 H108 118.8 . . ?
C107 C108 H108 118.8 . . ?
C108 C109 C110 121.4(2) . . ?
C108 C109 H109 119.3 . . ?
C110 C109 H109 119.3 . . ?
C109 C110 C105 116.9(2) . . ?
C109 C110 C101 123.8(2) . . ?
C105 C110 C101 119.2(2) . . ?
N11 C111 C119 120.6(2) . . ?
N11 C111 C101 119.3(2) . . ?
C119 C111 C101 120.0(2) . . ?
C113 C112 N11 124.8(2) . . ?
C113 C112 H112 117.6 . . ?
N11 C112 H112 117.6 . . ?
C112 C113 C114 118.7(2) . . ?
C112 C113 H113 120.7 . . ?
C114 C113 H113 120.7 . . ?
C119 C114 C115 119.8(3) . . ?
C119 C114 C113 117.6(2) . . ?
C115 C114 C113 122.6(3) . . ?
C116 C115 C114 119.6(3) . . ?
C116 C115 H115 120.2 . . ?
C114 C115 H115 120.2 . . ?
C115 C116 C117 120.4(3) . . ?
C115 C116 H116 119.8 . . ?
C117 C116 H116 119.8 . . ?
C118 C117 C116 121.5(3) . . ?
C118 C117 H117 119.3 . . ?
C116 C117 H117 119.3 . . ?
C117 C118 C119 120.1(3) . . ?
C117 C118 H118 119.9 . . ?
C119 C118 H118 119.9 . . ?
C114 C119 C118 118.6(3) . . ?
C114 C119 C111 119.0(2) . . ?
C118 C119 C111 122.2(2) . . ?
C103 C130 C132 109.3(2) . . ?
C103 C130 C131 109.4(2) . . ?
C132 C130 C131 110.6(2) . . ?
C103 C130 C133 112.2(2) . . ?
C132 C130 C133 108.2(2) . . ?
C131 C130 C133 107.0(2) . . ?
C130 C131 H13A 109.5 . . ?
C130 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C130 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C130 C132 H13D 109.5 . . ?
C130 C132 H13E 109.5 . . ?
H13D C132 H13E 109.5 . . ?
C130 C132 H13F 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
C130 C133 H13G 109.5 . . ?
C130 C133 H13H 109.5 . . ?
H13G C133 H13H 109.5 . . ?
C130 C133 H13I 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
C173 C170 C107 112.6(2) . . ?
C173 C170 C171 109.1(3) . . ?
C107 C170 C171 108.5(2) . . ?
C173 C170 C172 108.8(3) . . ?
C107 C170 C172 108.8(2) . . ?
C171 C170 C172 109.0(3) . . ?
C170 C171 H17A 109.5 . . ?
C170 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
C170 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C170 C172 H17D 109.5 . . ?
C170 C172 H17E 109.5 . . ?
H17D C172 H17E 109.5 . . ?
C170 C172 H17F 109.5 . . ?
H17D C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
C170 C173 H17G 109.5 . . ?
C170 C173 H17H 109.5 . . ?
H17G C173 H17H 109.5 . . ?
C170 C173 H17I 109.5 . . ?
H17G C173 H17I 109.5 . . ?
H17H C173 H17I 109.5 . . ?
C202 C201 H20A 109.5 . . ?
C202 C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
C202 C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
C201 C202 C203 117.7(5) . . ?
C201 C202 H20D 107.9 . . ?
C203 C202 H20D 107.9 . . ?
C201 C202 H20E 107.9 . . ?
C203 C202 H20E 107.9 . . ?
H20D C202 H20E 107.2 . . ?
C204 C203 C202 120.7(6) . . ?
C204 C203 H20F 107.2 . . ?
C202 C203 H20F 107.2 . . ?
C204 C203 H20G 107.2 . . ?
C202 C203 H20G 107.2 . . ?
H20F C203 H20G 106.8 . . ?
C203 C204 C206 114.2(6) . . ?
C203 C204 C205 110.1(8) . . ?
C206 C204 C205 90.2(7) . . ?
C203 C204 H204 113.4 . . ?
C206 C204 H204 113.4 . . ?
C205 C204 H204 113.4 . . ?
C204 C205 H20H 109.5 . . ?
C204 C205 H20I 109.5 . . ?
H20H C205 H20I 109.5 . . ?
C204 C205 H20J 109.5 . . ?
H20H C205 H20J 109.5 . . ?
H20I C205 H20J 109.5 . . ?
C204 C206 H20K 109.5 . . ?
C204 C206 H20L 109.5 . . ?
H20K C206 H20L 109.5 . . ?
C204 C206 H20M 109.5 . . ?
H20K C206 H20M 109.5 . . ?
H20L C206 H20M 109.5 . . ?
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 O11 1.9362(17) . ?
Mg1 O1 2.0291(16) 2_655 ?
Mg1 O1 2.0776(17) . ?
Mg1 N1 2.158(2) . ?
Mg1 N11 2.234(2) . ?
Mg1 C2 2.867(2) . ?
Mg1 Mg1 3.1668(15) 2_655 ?
N1 C11 1.332(3) . ?
N1 C12 1.365(3) . ?
O1 C2 1.342(3) . ?
O1 Mg1 2.0290(16) 2_655 ?
C1 C2 1.397(3) . ?
C1 C10 1.430(3) . ?
C1 C11 1.487(3) . ?
C2 C3 1.433(3) . ?
C3 C4 1.368(3) . ?
C3 C30 1.539(3) . ?
C4 C5 1.409(3) . ?
C4 H4 0.9500 . ?
C5 C10 1.397(3) . ?
C5 C6 1.427(3) . ?
C6 C7 1.360(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.401(3) . ?
C7 C70 1.543(3) . ?
C8 C9 1.365(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.417(3) . ?
C9 H9 0.9500 . ?
C11 C19 1.423(3) . ?
C12 C13 1.338(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.405(3) . ?
C13 H13 0.9500 . ?
C14 C19 1.410(3) . ?
C14 C15 1.416(4) . ?
C15 C16 1.347(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.400(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.353(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.415(3) . ?
C18 H18 0.9500 . ?
C30 C33 1.517(4) . ?
C30 C32 1.533(4) . ?
C30 C31 1.536(3) . ?
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 . ?
C70 C72 1.522(4) . ?
C70 C73 1.523(4) . ?
C70 C71 1.540(4) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
N11 C111 1.336(3) . ?
N11 C112 1.360(3) . ?
O11 C102 1.317(3) . ?
C101 C102 1.384(3) . ?
C101 C110 1.431(3) . ?
C101 C111 1.471(3) . ?
C102 C103 1.462(3) . ?
C103 C104 1.368(3) . ?
C103 C130 1.515(3) . ?
C104 C105 1.409(3) . ?
C104 H104 0.9500 . ?
C105 C110 1.410(3) . ?
C105 C106 1.415(3) . ?
C106 C107 1.363(4) . ?
C106 H106 0.9500 . ?
C107 C108 1.415(4) . ?
C107 C170 1.527(4) . ?
C108 C109 1.369(3) . ?
C108 H108 0.9500 . ?
C109 C110 1.409(3) . ?
C109 H109 0.9500 . ?
C111 C119 1.433(3) . ?
C112 C113 1.342(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.416(4) . ?
C113 H113 0.9500 . ?
C114 C119 1.406(4) . ?
C114 C115 1.413(4) . ?
C115 C116 1.366(5) . ?
C115 H115 0.9500 . ?
C116 C117 1.391(5) . ?
C116 H116 0.9500 . ?
C117 C118 1.349(4) . ?
C117 H117 0.9500 . ?
C118 C119 1.417(4) . ?
C118 H118 0.9500 . ?
C130 C132 1.529(3) . ?
C130 C131 1.529(4) . ?
C130 C133 1.533(3) . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C170 C173 1.499(4) . ?
C170 C171 1.533(4) . ?
C170 C172 1.534(4) . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C173 H17G 0.9800 . ?
C173 H17H 0.9800 . ?
C173 H17I 0.9800 . ?
C201 C202 1.455(6) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C202 C203 1.474(6) . ?
C202 H20D 0.9900 . ?
C202 H20E 0.9900 . ?
C203 C204 1.450(7) . ?
C203 H20F 0.9900 . ?
C203 H20G 0.9900 . ?
C204 C206 1.501(8) . ?
C204 C205 1.649(12) . ?
C204 H204 1.0000 . ?
C205 H20H 0.9800 . ?
C205 H20I 0.9800 . ?
C205 H20J 0.9800 . ?
C206 H20K 0.9800 . ?
C206 H20L 0.9800 . ?
C206 H20M 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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 Mg1 N1 C11 82.40(18) . . . . ?
O1 Mg1 N1 C11 -93.25(18) 2_655 . . . ?
O1 Mg1 N1 C11 -22.71(17) . . . . ?
N11 Mg1 N1 C11 170.85(17) . . . . ?
C2 Mg1 N1 C11 1.27(16) . . . . ?
Mg1 Mg1 N1 C11 -60.84(17) 2_655 . . . ?
O11 Mg1 N1 C12 -115.13(17) . . . . ?
O1 Mg1 N1 C12 69.22(18) 2_655 . . . ?
O1 Mg1 N1 C12 139.76(17) . . . . ?
N11 Mg1 N1 C12 -26.68(17) . . . . ?
C2 Mg1 N1 C12 163.74(18) . . . . ?
Mg1 Mg1 N1 C12 101.63(17) 2_655 . . . ?
O11 Mg1 O1 C2 -47.60(16) . . . . ?
O1 Mg1 O1 C2 -177.73(12) 2_655 . . . ?
N1 Mg1 O1 C2 62.79(15) . . . . ?
N11 Mg1 O1 C2 133.9(3) . . . . ?
Mg1 Mg1 O1 C2 163.89(18) 2_655 . . . ?
O11 Mg1 O1 Mg1 148.51(7) . . . 2_655 ?
O1 Mg1 O1 Mg1 18.39(9) 2_655 . . 2_655 ?
N1 Mg1 O1 Mg1 -101.10(8) . . . 2_655 ?
N11 Mg1 O1 Mg1 -30.0(3) . . . 2_655 ?
C2 Mg1 O1 Mg1 -163.89(18) . . . 2_655 ?
Mg1 O1 C2 C1 95.1(3) 2_655 . . . ?
Mg1 O1 C2 C1 -57.7(2) . . . . ?
Mg1 O1 C2 C3 -85.0(3) 2_655 . . . ?
Mg1 O1 C2 C3 122.19(19) . . . . ?
Mg1 O1 C2 Mg1 152.8(3) 2_655 . . . ?
C10 C1 C2 O1 174.1(2) . . . . ?
C11 C1 C2 O1 -6.1(3) . . . . ?
C10 C1 C2 C3 -5.8(3) . . . . ?
C11 C1 C2 C3 174.1(2) . . . . ?
C10 C1 C2 Mg1 139.51(19) . . . . ?
C11 C1 C2 Mg1 -40.7(2) . . . . ?
O11 Mg1 C2 O1 134.99(15) . . . . ?
O1 Mg1 C2 O1 2.26(12) 2_655 . . . ?
N1 Mg1 C2 O1 -111.74(15) . . . . ?
N11 Mg1 C2 O1 -146.1(2) . . . . ?
Mg1 Mg1 C2 O1 -11.20(12) 2_655 . . . ?
O11 Mg1 C2 C1 -92.89(14) . . . . ?
O1 Mg1 C2 C1 134.38(14) 2_655 . . . ?
O1 Mg1 C2 C1 132.1(2) . . . . ?
N1 Mg1 C2 C1 20.38(14) . . . . ?
N11 Mg1 C2 C1 -14.0(3) . . . . ?
Mg1 Mg1 C2 C1 120.92(14) 2_655 . . . ?
O11 Mg1 C2 C3 44.3(2) . . . . ?
O1 Mg1 C2 C3 -88.4(2) 2_655 . . . ?
O1 Mg1 C2 C3 -90.7(2) . . . . ?
N1 Mg1 C2 C3 157.6(2) . . . . ?
N11 Mg1 C2 C3 123.2(3) . . . . ?
Mg1 Mg1 C2 C3 -101.9(2) 2_655 . . . ?
O1 C2 C3 C4 -179.7(2) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
Mg1 C2 C3 C4 -128.1(2) . . . . ?
O1 C2 C3 C30 -2.0(3) . . . . ?
C1 C2 C3 C30 177.9(2) . . . . ?
Mg1 C2 C3 C30 49.6(3) . . . . ?
C2 C3 C4 C5 4.6(4) . . . . ?
C30 C3 C4 C5 -173.1(2) . . . . ?
C3 C4 C5 C10 -3.7(4) . . . . ?
C3 C4 C5 C6 174.5(2) . . . . ?
C10 C5 C6 C7 -0.4(4) . . . . ?
C4 C5 C6 C7 -178.6(2) . . . . ?
C5 C6 C7 C8 2.2(4) . . . . ?
C5 C6 C7 C70 -175.3(2) . . . . ?
C6 C7 C8 C9 -2.0(4) . . . . ?
C70 C7 C8 C9 175.7(2) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
C4 C5 C10 C9 176.5(2) . . . . ?
C6 C5 C10 C9 -1.7(3) . . . . ?
C4 C5 C10 C1 -2.1(3) . . . . ?
C6 C5 C10 C1 179.7(2) . . . . ?
C8 C9 C10 C5 1.9(3) . . . . ?
C8 C9 C10 C1 -179.5(2) . . . . ?
C2 C1 C10 C5 6.7(3) . . . . ?
C11 C1 C10 C5 -173.1(2) . . . . ?
C2 C1 C10 C9 -171.8(2) . . . . ?
C11 C1 C10 C9 8.4(3) . . . . ?
C12 N1 C11 C19 -9.2(3) . . . . ?
Mg1 N1 C11 C19 153.26(17) . . . . ?
C12 N1 C11 C1 173.4(2) . . . . ?
Mg1 N1 C11 C1 -24.1(3) . . . . ?
C2 C1 C11 N1 52.3(3) . . . . ?
C10 C1 C11 N1 -127.9(2) . . . . ?
C2 C1 C11 C19 -125.1(2) . . . . ?
C10 C1 C11 C19 54.7(3) . . . . ?
C11 N1 C12 C13 2.8(4) . . . . ?
Mg1 N1 C12 C13 -160.1(2) . . . . ?
N1 C12 C13 C14 4.1(4) . . . . ?
C12 C13 C14 C19 -4.3(4) . . . . ?
C12 C13 C14 C15 172.7(2) . . . . ?
C13 C14 C15 C16 -174.2(3) . . . . ?
C19 C14 C15 C16 2.8(4) . . . . ?
C14 C15 C16 C17 -0.5(4) . . . . ?
C15 C16 C17 C18 -2.6(4) . . . . ?
C16 C17 C18 C19 3.3(4) . . . . ?
C13 C14 C19 C18 175.1(2) . . . . ?
C15 C14 C19 C18 -2.0(3) . . . . ?
C13 C14 C19 C11 -1.8(3) . . . . ?
C15 C14 C19 C11 -178.9(2) . . . . ?
C17 C18 C19 C14 -1.0(3) . . . . ?
C17 C18 C19 C11 175.7(2) . . . . ?
N1 C11 C19 C14 8.8(3) . . . . ?
C1 C11 C19 C14 -173.9(2) . . . . ?
N1 C11 C19 C18 -167.9(2) . . . . ?
C1 C11 C19 C18 9.4(3) . . . . ?
C4 C3 C30 C33 -1.5(3) . . . . ?
C2 C3 C30 C33 -179.1(2) . . . . ?
C4 C3 C30 C32 117.0(3) . . . . ?
C2 C3 C30 C32 -60.6(3) . . . . ?
C4 C3 C30 C31 -121.0(3) . . . . ?
C2 C3 C30 C31 61.3(3) . . . . ?
C6 C7 C70 C72 -5.4(3) . . . . ?
C8 C7 C70 C72 177.1(2) . . . . ?
C6 C7 C70 C73 114.3(3) . . . . ?
C8 C7 C70 C73 -63.2(3) . . . . ?
C6 C7 C70 C71 -126.5(3) . . . . ?
C8 C7 C70 C71 56.0(3) . . . . ?
O11 Mg1 N11 C111 2.36(17) . . . . ?
O1 Mg1 N11 C111 134.21(17) 2_655 . . . ?
O1 Mg1 N11 C111 -179.0(3) . . . . ?
N1 Mg1 N11 C111 -109.20(17) . . . . ?
C2 Mg1 N11 C111 -76.8(3) . . . . ?
Mg1 Mg1 N11 C111 157.34(14) 2_655 . . . ?
O11 Mg1 N11 C112 -148.02(18) . . . . ?
O1 Mg1 N11 C112 -16.16(19) 2_655 . . . ?
O1 Mg1 N11 C112 30.6(4) . . . . ?
N1 Mg1 N11 C112 100.43(18) . . . . ?
C2 Mg1 N11 C112 132.9(2) . . . . ?
Mg1 Mg1 N11 C112 7.0(2) 2_655 . . . ?
O1 Mg1 O11 C102 -133.41(17) 2_655 . . . ?
O1 Mg1 O11 C102 140.22(17) . . . . ?
N1 Mg1 O11 C102 51.83(19) . . . . ?
N11 Mg1 O11 C102 -40.14(18) . . . . ?
C2 Mg1 O11 C102 121.54(18) . . . . ?
Mg1 Mg1 O11 C102 169.37(15) 2_655 . . . ?
Mg1 O11 C102 C101 37.0(3) . . . . ?
Mg1 O11 C102 C103 -146.55(18) . . . . ?
C110 C101 C102 O11 -165.4(2) . . . . ?
C111 C101 C102 O11 15.7(4) . . . . ?
C110 C101 C102 C103 18.1(3) . . . . ?
C111 C101 C102 C103 -160.8(2) . . . . ?
O11 C102 C103 C104 168.3(2) . . . . ?
C101 C102 C103 C104 -15.2(3) . . . . ?
O11 C102 C103 C130 -13.2(3) . . . . ?
C101 C102 C103 C130 163.3(2) . . . . ?
C102 C103 C104 C105 2.2(4) . . . . ?
C130 C103 C104 C105 -176.3(2) . . . . ?
C103 C104 C105 C110 8.0(4) . . . . ?
C103 C104 C105 C106 -172.9(2) . . . . ?
C104 C105 C106 C107 -179.7(3) . . . . ?
C110 C105 C106 C107 -0.7(4) . . . . ?
C105 C106 C107 C108 1.6(4) . . . . ?
C105 C106 C107 C170 -177.8(3) . . . . ?
C106 C107 C108 C109 -1.0(4) . . . . ?
C170 C107 C108 C109 178.4(3) . . . . ?
C107 C108 C109 C110 -0.5(4) . . . . ?
C108 C109 C110 C105 1.4(4) . . . . ?
C108 C109 C110 C101 -174.9(3) . . . . ?
C104 C105 C110 C109 178.2(2) . . . . ?
C106 C105 C110 C109 -0.8(4) . . . . ?
C104 C105 C110 C101 -5.3(4) . . . . ?
C106 C105 C110 C101 175.6(2) . . . . ?
C102 C101 C110 C109 168.3(3) . . . . ?
C111 C101 C110 C109 -12.8(4) . . . . ?
C102 C101 C110 C105 -7.9(4) . . . . ?
C111 C101 C110 C105 171.1(2) . . . . ?
C112 N11 C111 C119 10.9(3) . . . . ?
Mg1 N11 C111 C119 -139.5(2) . . . . ?
C112 N11 C111 C101 -171.6(2) . . . . ?
Mg1 N11 C111 C101 38.0(3) . . . . ?
C102 C101 C111 N11 -56.4(3) . . . . ?
C110 C101 C111 N11 124.7(2) . . . . ?
C102 C101 C111 C119 121.1(3) . . . . ?
C110 C101 C111 C119 -57.8(3) . . . . ?
C111 N11 C112 C113 -3.8(4) . . . . ?
Mg1 N11 C112 C113 146.1(2) . . . . ?
N11 C112 C113 C114 -5.7(4) . . . . ?
C112 C113 C114 C119 7.6(4) . . . . ?
C112 C113 C114 C115 -170.4(3) . . . . ?
C119 C114 C115 C116 -1.9(5) . . . . ?
C113 C114 C115 C116 176.0(3) . . . . ?
C114 C115 C116 C117 1.6(6) . . . . ?
C115 C116 C117 C118 -0.4(6) . . . . ?
C116 C117 C118 C119 -0.5(5) . . . . ?
C115 C114 C119 C118 1.0(4) . . . . ?
C113 C114 C119 C118 -177.0(3) . . . . ?
C115 C114 C119 C111 177.3(3) . . . . ?
C113 C114 C119 C111 -0.7(4) . . . . ?
C117 C118 C119 C114 0.2(4) . . . . ?
C117 C118 C119 C111 -175.9(3) . . . . ?
N11 C111 C119 C114 -8.8(4) . . . . ?
C101 C111 C119 C114 173.7(2) . . . . ?
N11 C111 C119 C118 167.3(2) . . . . ?
C101 C111 C119 C118 -10.1(4) . . . . ?
C104 C103 C130 C132 -112.2(3) . . . . ?
C102 C103 C130 C132 69.3(3) . . . . ?
C104 C103 C130 C131 126.5(2) . . . . ?
C102 C103 C130 C131 -52.0(3) . . . . ?
C104 C103 C130 C133 7.8(3) . . . . ?
C102 C103 C130 C133 -170.6(2) . . . . ?
C106 C107 C170 C173 0.2(4) . . . . ?
C108 C107 C170 C173 -179.1(3) . . . . ?
C106 C107 C170 C171 121.1(3) . . . . ?
C108 C107 C170 C171 -58.3(4) . . . . ?
C106 C107 C170 C172 -120.5(3) . . . . ?
C108 C107 C170 C172 60.2(4) . . . . ?
C201 C202 C203 C204 -175.4(6) . . . . ?
C202 C203 C204 C206 159.9(6) . . . . ?
C202 C203 C204 C205 -100.4(8) . . . . ?
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
1 0.000 0.133 0.250 442.3 -4.5
2 0.000 -0.133 0.750 442.2 -4.3
3 0.500 0.367 0.750 442.2 -4.3
4 0.500 0.633 0.250 442.3 -4.5
