#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:33:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179729 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/25/7002562.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_7002562
loop_
_publ_author_name
'Chen, Ming-Tsz'
'Chang, Ping-Jung'
'Huang, Chi-An'
'Peng, Kuo-Fu'
'Chen, Chi-Tien'
_publ_section_title
;
 Magnesium complexes containing bis-amido-oxazolinate ligands as
 efficient catalysts for ring opening polymerisation of l-lactide
;
_journal_issue                   41
_journal_name_full               'Dalton Transactions'
_journal_page_first              9068
_journal_page_last               9074
_journal_paper_doi               10.1039/b907549f
_journal_year                    2009
_chemical_formula_sum            'C36 H38 Mg N4 O4'
_chemical_formula_weight         615.01
_chemical_name_systematic
;
?
;
_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           SHELXL-97
_cell_angle_alpha                102.274(2)
_cell_angle_beta                 90.748(2)
_cell_angle_gamma                111.071(3)
_cell_formula_units_Z            4
_cell_length_a                   12.5064(14)
_cell_length_b                   14.8238(18)
_cell_length_c                   19.413(2)
_cell_measurement_reflns_used    4093
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      23.663
_cell_measurement_theta_min      2.3295
_cell_volume                     3265.8(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0765
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18592
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.9941
_exptl_absorpt_correction_T_min  0.9804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         12658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0559
_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)+(0.0600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1458
_reflns_number_gt                6735
_reflns_number_total             12658
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907549f.txt
_cod_data_source_block           compound_5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3265.8(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002562
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.08521(7) 0.23197(7) 0.37837(4) 0.0366(2) Uani 1 1 d . . .
Mg2 Mg 0.38623(7) 0.77091(7) 0.12213(4) 0.0361(2) Uani 1 1 d . . .
O1 O -0.01706(19) 0.38385(17) 0.23975(12) 0.0633(6) Uani 1 1 d . . .
O2 O 0.20516(15) 0.16888(15) 0.41165(10) 0.0468(5) Uani 1 1 d . . .
O3 O -0.17356(17) -0.06381(15) 0.32610(11) 0.0608(6) Uani 1 1 d . . .
O4 O 0.18091(16) 0.36726(14) 0.45831(10) 0.0520(5) Uani 1 1 d . . .
O5 O 0.15227(17) 0.60503(17) 0.25171(12) 0.0658(7) Uani 1 1 d . . .
O6 O 0.56014(15) 0.83438(15) 0.09085(10) 0.0453(5) Uani 1 1 d . . .
O7 O 0.38242(18) 1.06643(15) 0.18245(11) 0.0597(6) Uani 1 1 d . . .
O8 O 0.35959(17) 0.63668(14) 0.04019(10) 0.0489(5) Uani 1 1 d . . .
N1 N 0.01390(18) 0.31547(17) 0.32692(12) 0.0404(6) Uani 1 1 d . . .
N2 N 0.22149(18) 0.27057(17) 0.31494(11) 0.0399(5) Uani 1 1 d . . .
N3 N -0.02833(18) 0.08180(16) 0.33171(11) 0.0394(5) Uani 1 1 d . . .
N4 N 0.00456(19) 0.21313(17) 0.47149(11) 0.0430(6) Uani 1 1 d . . .
N5 N 0.24368(18) 0.68610(16) 0.17104(12) 0.0402(5) Uani 1 1 d . . .
N6 N 0.48893(18) 0.72752(16) 0.18401(11) 0.0380(5) Uani 1 1 d . . .
N7 N 0.40256(18) 0.91985(16) 0.17287(11) 0.0381(5) Uani 1 1 d . . .
N8 N 0.32382(19) 0.79563(16) 0.03023(11) 0.0400(5) Uani 1 1 d . . .
C1 C 0.2164(2) 0.2862(2) 0.24778(15) 0.0411(7) Uani 1 1 d . . .
C2 C 0.2892(3) 0.2660(2) 0.19641(15) 0.0511(8) Uani 1 1 d . . .
H2A H 0.3441 0.2420 0.2090 0.061 Uiso 1 1 calc R . .
C3 C 0.2829(3) 0.2798(2) 0.12978(18) 0.0659(10) Uani 1 1 d . . .
H3A H 0.3333 0.2656 0.0983 0.079 Uiso 1 1 calc R . .
C4 C 0.2023(3) 0.3149(3) 0.10804(17) 0.0691(10) Uani 1 1 d . . .
H4A H 0.1993 0.3258 0.0627 0.083 Uiso 1 1 calc R . .
C5 C 0.1275(3) 0.3332(2) 0.15453(16) 0.0590(9) Uani 1 1 d . . .
H5A H 0.0724 0.3555 0.1400 0.071 Uiso 1 1 calc R . .
C6 C 0.1314(2) 0.3190(2) 0.22400(15) 0.0433(7) Uani 1 1 d . . .
C7 C 0.3246(2) 0.2718(2) 0.34492(15) 0.0419(7) Uani 1 1 d . . .
C8 C 0.3171(2) 0.2174(2) 0.39649(14) 0.0436(7) Uani 1 1 d . . .
C9 C 0.4128(3) 0.2130(3) 0.43006(16) 0.0563(8) Uani 1 1 d . . .
H9A H 0.4045 0.1747 0.4633 0.068 Uiso 1 1 calc R . .
C10 C 0.5214(3) 0.2668(3) 0.41335(18) 0.0680(10) Uani 1 1 d . . .
H10A H 0.5864 0.2633 0.4345 0.082 Uiso 1 1 calc R . .
C11 C 0.5328(3) 0.3250(3) 0.36580(18) 0.0629(10) Uani 1 1 d . . .
H11A H 0.6058 0.3619 0.3555 0.076 Uiso 1 1 calc R . .
C12 C 0.4359(2) 0.3293(2) 0.33272(16) 0.0523(8) Uani 1 1 d . . .
H12A H 0.4452 0.3712 0.3019 0.063 Uiso 1 1 calc R . .
C13 C 0.1869(3) 0.1024(3) 0.45800(18) 0.0636(9) Uani 1 1 d . . .
H13A H 0.2544 0.0869 0.4632 0.095 Uiso 1 1 calc R . .
H13B H 0.1223 0.0423 0.4384 0.095 Uiso 1 1 calc R . .
H13C H 0.1718 0.1334 0.5035 0.095 Uiso 1 1 calc R . .
C14 C 0.0437(2) 0.3376(2) 0.26767(16) 0.0441(7) Uani 1 1 d . . .
C15 C -0.0863(3) 0.4078(3) 0.2936(2) 0.0748(11) Uani 1 1 d . . .
H15A H -0.1643 0.3915 0.2735 0.090 Uiso 1 1 calc R . .
H15B H -0.0539 0.4780 0.3166 0.090 Uiso 1 1 calc R . .
C16 C -0.0852(3) 0.3455(2) 0.34537(18) 0.0564(8) Uani 1 1 d . . .
C17 C -0.0718(4) 0.3994(4) 0.4217(2) 0.1066(16) Uani 1 1 d . . .
H17A H -0.0034 0.4585 0.4306 0.160 Uiso 1 1 calc R . .
H17B H -0.0657 0.3570 0.4514 0.160 Uiso 1 1 calc R . .
H17C H -0.1376 0.4171 0.4317 0.160 Uiso 1 1 calc R . .
C18 C -0.1946(3) 0.2499(3) 0.3297(2) 0.0865(13) Uani 1 1 d . . .
H18A H -0.1931 0.2106 0.3629 0.130 Uiso 1 1 calc R . .
H18B H -0.1972 0.2123 0.2825 0.130 Uiso 1 1 calc R . .
H18C H -0.2615 0.2673 0.3340 0.130 Uiso 1 1 calc R . .
C19 C -0.1088(2) 0.1550(2) 0.47494(15) 0.0444(7) Uani 1 1 d . . .
C20 C -0.1758(3) 0.1826(3) 0.52852(17) 0.0621(9) Uani 1 1 d . . .
H20A H -0.1416 0.2408 0.5634 0.075 Uiso 1 1 calc R . .
C21 C -0.2901(3) 0.1247(3) 0.5298(2) 0.0779(12) Uani 1 1 d . . .
H21A H -0.3318 0.1455 0.5649 0.093 Uiso 1 1 calc R . .
C22 C -0.3436(3) 0.0365(3) 0.4799(2) 0.0756(11) Uani 1 1 d . . .
H22A H -0.4196 -0.0034 0.4824 0.091 Uiso 1 1 calc R . .
C23 C -0.2829(2) 0.0089(3) 0.42706(17) 0.0586(9) Uani 1 1 d . . .
H23A H -0.3190 -0.0498 0.3930 0.070 Uiso 1 1 calc R . .
C24 C -0.1672(2) 0.0670(2) 0.42265(15) 0.0439(7) Uani 1 1 d . . .
C25 C 0.0738(3) 0.2722(2) 0.53338(15) 0.0478(7) Uani 1 1 d . . .
C26 C 0.1706(3) 0.3546(2) 0.52683(15) 0.0482(7) Uani 1 1 d . . .
C27 C 0.2497(3) 0.4151(3) 0.58347(18) 0.0663(10) Uani 1 1 d . . .
H27A H 0.3127 0.4690 0.5771 0.080 Uiso 1 1 calc R . .
C28 C 0.2343(4) 0.3947(3) 0.65030(19) 0.0772(11) Uani 1 1 d . . .
H28A H 0.2856 0.4360 0.6892 0.093 Uiso 1 1 calc R . .
C29 C 0.1433(4) 0.3137(3) 0.65802(18) 0.0754(11) Uani 1 1 d . . .
H29A H 0.1341 0.2988 0.7023 0.090 Uiso 1 1 calc R . .
C30 C 0.0645(3) 0.2534(3) 0.60127(16) 0.0632(9) Uani 1 1 d . . .
H30A H 0.0034 0.1987 0.6083 0.076 Uiso 1 1 calc R . .
C31 C 0.2670(3) 0.4559(2) 0.44684(19) 0.0691(10) Uani 1 1 d . . .
H31A H 0.2949 0.5037 0.4912 0.104 Uiso 1 1 calc R . .
H31B H 0.2342 0.4829 0.4152 0.104 Uiso 1 1 calc R . .
H31C H 0.3296 0.4405 0.4264 0.104 Uiso 1 1 calc R . .
C32 C -0.1158(2) 0.0329(2) 0.36019(14) 0.0412(7) Uani 1 1 d . . .
C33 C -0.1120(3) -0.0846(3) 0.26692(18) 0.0711(10) Uani 1 1 d . . .
H33A H -0.1633 -0.1129 0.2235 0.085 Uiso 1 1 calc R . .
H33B H -0.0766 -0.1310 0.2736 0.085 Uiso 1 1 calc R . .
C34 C -0.0203(3) 0.0152(2) 0.26391(15) 0.0481(8) Uani 1 1 d . . .
C35 C 0.0985(3) 0.0099(3) 0.26059(19) 0.0737(11) Uani 1 1 d . . .
H35A H 0.1539 0.0738 0.2587 0.111 Uiso 1 1 calc R . .
H35B H 0.0985 -0.0386 0.2190 0.111 Uiso 1 1 calc R . .
H35C H 0.1181 -0.0089 0.3019 0.111 Uiso 1 1 calc R . .
C36 C -0.0496(3) 0.0526(3) 0.20206(16) 0.0731(10) Uani 1 1 d . . .
H36A H 0.0093 0.1155 0.2015 0.110 Uiso 1 1 calc R . .
H36B H -0.1222 0.0606 0.2070 0.110 Uiso 1 1 calc R . .
H36C H -0.0545 0.0056 0.1586 0.110 Uiso 1 1 calc R . .
C37 C 0.4699(2) 0.7076(2) 0.24993(14) 0.0392(7) Uani 1 1 d . . .
C38 C 0.5606(3) 0.7279(2) 0.30256(15) 0.0479(7) Uani 1 1 d . . .
H38A H 0.6362 0.7549 0.2918 0.058 Uiso 1 1 calc R . .
C39 C 0.5417(3) 0.7098(2) 0.36797(16) 0.0603(9) Uani 1 1 d . . .
H39A H 0.6042 0.7248 0.4007 0.072 Uiso 1 1 calc R . .
C40 C 0.4311(3) 0.6692(3) 0.38662(17) 0.0719(11) Uani 1 1 d . . .
H40A H 0.4186 0.6544 0.4307 0.086 Uiso 1 1 calc R . .
C41 C 0.3407(3) 0.6515(3) 0.33887(16) 0.0595(9) Uani 1 1 d . . .
H41A H 0.2661 0.6257 0.3515 0.071 Uiso 1 1 calc R . .
C42 C 0.3565(2) 0.6709(2) 0.27156(15) 0.0432(7) Uani 1 1 d . . .
C43 C 0.5910(2) 0.7278(2) 0.15565(14) 0.0392(7) Uani 1 1 d . . .
C44 C 0.6312(2) 0.7858(2) 0.10533(14) 0.0400(7) Uani 1 1 d . . .
C45 C 0.7303(2) 0.7919(2) 0.07362(15) 0.0523(8) Uani 1 1 d . . .
H45A H 0.7553 0.8326 0.0420 0.063 Uiso 1 1 calc R . .
C46 C 0.7933(3) 0.7367(3) 0.08912(16) 0.0608(9) Uani 1 1 d . . .
H46A H 0.8616 0.7415 0.0690 0.073 Uiso 1 1 calc R . .
C47 C 0.7530(3) 0.6750(2) 0.13456(17) 0.0564(9) Uani 1 1 d . . .
H47A H 0.7933 0.6362 0.1437 0.068 Uiso 1 1 calc R . .
C48 C 0.6538(2) 0.6697(2) 0.16684(15) 0.0471(7) Uani 1 1 d . . .
H48A H 0.6280 0.6265 0.1967 0.057 Uiso 1 1 calc R . .
C49 C 0.5991(3) 0.9034(3) 0.04654(17) 0.0602(9) Uani 1 1 d . . .
H49A H 0.6797 0.9184 0.0419 0.090 Uiso 1 1 calc R . .
H49B H 0.5871 0.9634 0.0674 0.090 Uiso 1 1 calc R . .
H49C H 0.5568 0.8746 0.0006 0.090 Uiso 1 1 calc R . .
C50 C 0.2528(2) 0.6556(2) 0.22697(15) 0.0426(7) Uani 1 1 d . . .
C51 C 0.0615(3) 0.5924(3) 0.20026(19) 0.0669(10) Uani 1 1 d . . .
H51A H 0.0015 0.6110 0.2232 0.080 Uiso 1 1 calc R . .
H51B H 0.0278 0.5238 0.1737 0.080 Uiso 1 1 calc R . .
C52 C 0.1174(2) 0.6601(2) 0.15190(17) 0.0515(8) Uani 1 1 d . . .
C53 C 0.0828(3) 0.6100(3) 0.07470(19) 0.0889(13) Uani 1 1 d . . .
H53A H 0.0987 0.5500 0.0642 0.133 Uiso 1 1 calc R . .
H53B H 0.1258 0.6538 0.0464 0.133 Uiso 1 1 calc R . .
H53C H 0.0020 0.5941 0.0642 0.133 Uiso 1 1 calc R . .
C54 C 0.0941(3) 0.7561(3) 0.1711(2) 0.0751(11) Uani 1 1 d . . .
H54A H 0.1304 0.7980 0.1399 0.113 Uiso 1 1 calc R . .
H54B H 0.1247 0.7900 0.2191 0.113 Uiso 1 1 calc R . .
H54C H 0.0126 0.7408 0.1663 0.113 Uiso 1 1 calc R . .
C55 C 0.2618(2) 0.8550(2) 0.02689(14) 0.0399(7) Uani 1 1 d . . .
C56 C 0.1725(3) 0.8320(2) -0.02764(16) 0.0554(8) Uani 1 1 d . . .
H56A H 0.1570 0.7756 -0.0640 0.067 Uiso 1 1 calc R . .
C57 C 0.1083(3) 0.8901(3) -0.02850(19) 0.0645(10) Uani 1 1 d . . .
H57A H 0.0494 0.8711 -0.0645 0.077 Uiso 1 1 calc R . .
C58 C 0.1297(3) 0.9765(3) 0.02330(19) 0.0638(9) Uani 1 1 d . . .
H58A H 0.0887 1.0173 0.0212 0.077 Uiso 1 1 calc R . .
C59 C 0.2129(2) 1.0000(2) 0.07765(17) 0.0507(8) Uani 1 1 d . . .
H59A H 0.2268 1.0572 0.1131 0.061 Uiso 1 1 calc R . .
C60 C 0.2780(2) 0.9415(2) 0.08198(15) 0.0403(7) Uani 1 1 d . . .
C61 C 0.3419(2) 0.7387(2) -0.03240(15) 0.0452(7) Uani 1 1 d . . .
C62 C 0.3645(2) 0.6536(2) -0.02753(15) 0.0454(7) Uani 1 1 d . . .
C63 C 0.3898(3) 0.5942(2) -0.08450(17) 0.0611(9) Uani 1 1 d . . .
H63A H 0.4025 0.5379 -0.0792 0.073 Uiso 1 1 calc R . .
C64 C 0.3964(3) 0.6189(3) -0.14999(18) 0.0754(11) Uani 1 1 d . . .
H64A H 0.4126 0.5789 -0.1891 0.090 Uiso 1 1 calc R . .
C65 C 0.3788(3) 0.7029(3) -0.15587(17) 0.0714(10) Uani 1 1 d . . .
H65A H 0.3847 0.7205 -0.1993 0.086 Uiso 1 1 calc R . .
C66 C 0.3523(3) 0.7622(2) -0.09885(15) 0.0608(9) Uani 1 1 d . . .
H66A H 0.3412 0.8189 -0.1047 0.073 Uiso 1 1 calc R . .
C67 C 0.3645(3) 0.5447(2) 0.04920(18) 0.0715(10) Uani 1 1 d . . .
H67A H 0.3492 0.4987 0.0039 0.107 Uiso 1 1 calc R . .
H67B H 0.3078 0.5175 0.0797 0.107 Uiso 1 1 calc R . .
H67C H 0.4397 0.5564 0.0700 0.107 Uiso 1 1 calc R . .
C68 C 0.3578(2) 0.9710(2) 0.14558(14) 0.0387(6) Uani 1 1 d . . .
C69 C 0.4592(3) 1.0824(2) 0.24288(18) 0.0719(10) Uani 1 1 d . . .
H69A H 0.4293 1.1058 0.2861 0.086 Uiso 1 1 calc R . .
H69B H 0.5343 1.1315 0.2400 0.086 Uiso 1 1 calc R . .
C70 C 0.4681(2) 0.9826(2) 0.24205(14) 0.0456(7) Uani 1 1 d . . .
C71 C 0.5922(3) 0.9900(3) 0.24371(18) 0.0726(11) Uani 1 1 d . . .
H71A H 0.5950 0.9260 0.2432 0.109 Uiso 1 1 calc R . .
H71B H 0.6351 1.0368 0.2860 0.109 Uiso 1 1 calc R . .
H71C H 0.6252 1.0119 0.2030 0.109 Uiso 1 1 calc R . .
C72 C 0.4090(3) 0.9397(3) 0.30191(16) 0.0718(10) Uani 1 1 d . . .
H72A H 0.3308 0.9360 0.2995 0.108 Uiso 1 1 calc R . .
H72B H 0.4490 0.9815 0.3465 0.108 Uiso 1 1 calc R . .
H72C H 0.4099 0.8742 0.2976 0.108 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Mg1 N4 157.47(10) . . ?
N2 Mg1 N1 86.23(9) . . ?
N4 Mg1 N1 108.30(10) . . ?
N2 Mg1 N3 108.03(9) . . ?
N4 Mg1 N3 86.33(9) . . ?
N1 Mg1 N3 101.59(9) . . ?
N2 Mg1 O4 88.47(8) . . ?
N4 Mg1 O4 74.86(8) . . ?
N1 Mg1 O4 89.68(9) . . ?
N3 Mg1 O4 160.41(9) . . ?
N2 Mg1 O2 75.14(8) . . ?
N4 Mg1 O2 88.77(9) . . ?
N1 Mg1 O2 161.17(9) . . ?
N3 Mg1 O2 87.01(9) . . ?
O4 Mg1 O2 87.17(8) . . ?
N8 Mg2 N6 156.79(10) . . ?
N8 Mg2 N5 109.05(9) . . ?
N6 Mg2 N5 86.29(9) . . ?
N8 Mg2 N7 86.68(9) . . ?
N6 Mg2 N7 108.03(9) . . ?
N5 Mg2 N7 100.73(9) . . ?
N8 Mg2 O8 74.76(8) . . ?
N6 Mg2 O8 88.68(9) . . ?
N5 Mg2 O8 88.75(8) . . ?
N7 Mg2 O8 161.14(9) . . ?
N8 Mg2 O6 88.04(8) . . ?
N6 Mg2 O6 75.08(8) . . ?
N5 Mg2 O6 161.20(9) . . ?
N7 Mg2 O6 87.69(8) . . ?
O8 Mg2 O6 88.30(8) . . ?
C14 O1 C15 105.9(2) . . ?
C8 O2 C13 118.6(2) . . ?
C8 O2 Mg1 112.30(17) . . ?
C13 O2 Mg1 127.65(17) . . ?
C32 O3 C33 106.9(2) . . ?
C26 O4 C31 118.6(2) . . ?
C26 O4 Mg1 113.09(17) . . ?
C31 O4 Mg1 126.98(18) . . ?
C50 O5 C51 106.3(2) . . ?
C44 O6 C49 117.9(2) . . ?
C44 O6 Mg2 113.21(16) . . ?
C49 O6 Mg2 127.61(17) . . ?
C68 O7 C69 106.5(2) . . ?
C62 O8 C67 118.0(2) . . ?
C62 O8 Mg2 112.72(16) . . ?
C67 O8 Mg2 127.61(18) . . ?
C14 N1 C16 107.6(2) . . ?
C14 N1 Mg1 123.5(2) . . ?
C16 N1 Mg1 128.37(17) . . ?
C1 N2 C7 119.3(2) . . ?
C1 N2 Mg1 127.27(18) . . ?
C7 N2 Mg1 113.17(17) . . ?
C32 N3 C34 107.9(2) . . ?
C32 N3 Mg1 123.93(19) . . ?
C34 N3 Mg1 128.14(16) . . ?
C19 N4 C25 119.9(2) . . ?
C19 N4 Mg1 126.00(18) . . ?
C25 N4 Mg1 113.93(18) . . ?
C50 N5 C52 107.3(2) . . ?
C50 N5 Mg2 124.68(18) . . ?
C52 N5 Mg2 127.72(18) . . ?
C37 N6 C43 119.0(2) . . ?
C37 N6 Mg2 126.92(18) . . ?
C43 N6 Mg2 113.83(16) . . ?
C68 N7 C70 108.2(2) . . ?
C68 N7 Mg2 123.63(18) . . ?
C70 N7 Mg2 128.12(17) . . ?
C55 N8 C61 119.3(2) . . ?
C55 N8 Mg2 126.53(18) . . ?
C61 N8 Mg2 113.94(18) . . ?
N2 C1 C2 123.4(3) . . ?
N2 C1 C6 121.3(2) . . ?
C2 C1 C6 115.2(3) . . ?
C3 C2 C1 123.4(3) . . ?
C3 C2 H2A 118.3 . . ?
C1 C2 H2A 118.3 . . ?
C2 C3 C4 120.8(3) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 H4A 120.7 . . ?
C3 C4 H4A 120.7 . . ?
C4 C5 C6 121.9(3) . . ?
C4 C5 H5A 119.0 . . ?
C6 C5 H5A 119.0 . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 C14 116.5(3) . . ?
C1 C6 C14 123.5(2) . . ?
C8 C7 N2 117.4(2) . . ?
C8 C7 C12 116.2(3) . . ?
N2 C7 C12 126.1(3) . . ?
C9 C8 O2 123.0(3) . . ?
C9 C8 C7 122.8(3) . . ?
O2 C8 C7 114.2(2) . . ?
C8 C9 C10 118.9(3) . . ?
C8 C9 H9A 120.5 . . ?
C10 C9 H9A 120.5 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C11 C12 C7 121.3(3) . . ?
C11 C12 H12A 119.3 . . ?
C7 C12 H12A 119.3 . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 O1 115.7(3) . . ?
N1 C14 C6 130.2(3) . . ?
O1 C14 C6 114.1(2) . . ?
O1 C15 C16 105.1(3) . . ?
O1 C15 H15A 110.7 . . ?
C16 C15 H15A 110.7 . . ?
O1 C15 H15B 110.7 . . ?
C16 C15 H15B 110.7 . . ?
H15A C15 H15B 108.8 . . ?
N1 C16 C17 111.8(3) . . ?
N1 C16 C15 102.7(2) . . ?
C17 C16 C15 114.1(3) . . ?
N1 C16 C18 107.3(3) . . ?
C17 C16 C18 110.4(3) . . ?
C15 C16 C18 110.1(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 C24 121.3(2) . . ?
N4 C19 C20 122.5(3) . . ?
C24 C19 C20 116.1(3) . . ?
C21 C20 C19 121.6(4) . . ?
C21 C20 H20A 119.2 . . ?
C19 C20 H20A 119.2 . . ?
C20 C21 C22 121.1(3) . . ?
C20 C21 H21A 119.4 . . ?
C22 C21 H21A 119.4 . . ?
C23 C22 C21 118.9(3) . . ?
C23 C22 H22A 120.6 . . ?
C21 C22 H22A 120.6 . . ?
C22 C23 C24 121.8(3) . . ?
C22 C23 H23A 119.1 . . ?
C24 C23 H23A 119.1 . . ?
C23 C24 C19 120.4(3) . . ?
C23 C24 C32 116.0(3) . . ?
C19 C24 C32 123.5(2) . . ?
N4 C25 C30 127.0(3) . . ?
N4 C25 C26 117.3(3) . . ?
C30 C25 C26 115.4(3) . . ?
C27 C26 O4 123.3(3) . . ?
C27 C26 C25 122.8(3) . . ?
O4 C26 C25 113.9(3) . . ?
C26 C27 C28 119.4(3) . . ?
C26 C27 H27A 120.3 . . ?
C28 C27 H27A 120.3 . . ?
C29 C28 C27 119.3(3) . . ?
C29 C28 H28A 120.3 . . ?
C27 C28 H28A 120.3 . . ?
C28 C29 C30 121.1(3) . . ?
C28 C29 H29A 119.5 . . ?
C30 C29 H29A 119.5 . . ?
C29 C30 C25 122.0(3) . . ?
C29 C30 H30A 119.0 . . ?
C25 C30 H30A 119.0 . . ?
O4 C31 H31A 109.5 . . ?
O4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 O3 116.3(3) . . ?
N3 C32 C24 129.4(3) . . ?
O3 C32 C24 114.2(2) . . ?
O3 C33 C34 105.6(2) . . ?
O3 C33 H33A 110.6 . . ?
C34 C33 H33A 110.6 . . ?
O3 C33 H33B 110.6 . . ?
C34 C33 H33B 110.6 . . ?
H33A C33 H33B 108.8 . . ?
N3 C34 C35 111.5(2) . . ?
N3 C34 C36 109.1(2) . . ?
C35 C34 C36 110.5(3) . . ?
N3 C34 C33 102.5(2) . . ?
C35 C34 C33 111.7(3) . . ?
C36 C34 C33 111.3(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N6 C37 C38 122.8(2) . . ?
N6 C37 C42 121.8(2) . . ?
C38 C37 C42 115.2(2) . . ?
C39 C38 C37 122.8(3) . . ?
C39 C38 H38A 118.6 . . ?
C37 C38 H38A 118.6 . . ?
C38 C39 C40 121.0(3) . . ?
C38 C39 H39A 119.5 . . ?
C40 C39 H39A 119.5 . . ?
C41 C40 C39 118.5(3) . . ?
C41 C40 H40A 120.7 . . ?
C39 C40 H40A 120.7 . . ?
C40 C41 C42 122.1(3) . . ?
C40 C41 H41A 118.9 . . ?
C42 C41 H41A 118.9 . . ?
C41 C42 C37 120.1(3) . . ?
C41 C42 C50 116.9(3) . . ?
C37 C42 C50 122.9(2) . . ?
N6 C43 C48 126.8(3) . . ?
N6 C43 C44 117.4(2) . . ?
C48 C43 C44 115.5(3) . . ?
C45 C44 O6 123.7(3) . . ?
C45 C44 C43 122.8(3) . . ?
O6 C44 C43 113.5(2) . . ?
C44 C45 C46 119.6(3) . . ?
C44 C45 H45A 120.2 . . ?
C46 C45 H45A 120.2 . . ?
C47 C46 C45 119.1(3) . . ?
C47 C46 H46A 120.4 . . ?
C45 C46 H46A 120.4 . . ?
C46 C47 C48 121.1(3) . . ?
C46 C47 H47A 119.5 . . ?
C48 C47 H47A 119.5 . . ?
C47 C48 C43 121.7(3) . . ?
C47 C48 H48A 119.2 . . ?
C43 C48 H48A 119.2 . . ?
O6 C49 H49A 109.5 . . ?
O6 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O6 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N5 C50 O5 116.4(2) . . ?
N5 C50 C42 129.6(2) . . ?
O5 C50 C42 113.9(2) . . ?
O5 C51 C52 105.6(2) . . ?
O5 C51 H51A 110.6 . . ?
C52 C51 H51A 110.6 . . ?
O5 C51 H51B 110.6 . . ?
C52 C51 H51B 110.6 . . ?
H51A C51 H51B 108.8 . . ?
C53 C52 N5 111.5(3) . . ?
C53 C52 C51 112.8(3) . . ?
N5 C52 C51 102.4(2) . . ?
C53 C52 C54 111.4(3) . . ?
N5 C52 C54 107.5(2) . . ?
C51 C52 C54 110.8(3) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N8 C55 C56 123.3(3) . . ?
N8 C55 C60 121.2(2) . . ?
C56 C55 C60 115.3(3) . . ?
C57 C56 C55 122.4(3) . . ?
C57 C56 H56A 118.8 . . ?
C55 C56 H56A 118.8 . . ?
C56 C57 C58 121.3(3) . . ?
C56 C57 H57A 119.4 . . ?
C58 C57 H57A 119.4 . . ?
C59 C58 C57 118.2(3) . . ?
C59 C58 H58A 120.9 . . ?
C57 C58 H58A 120.9 . . ?
C58 C59 C60 122.6(3) . . ?
C58 C59 H59A 118.7 . . ?
C60 C59 H59A 118.7 . . ?
C59 C60 C55 120.1(3) . . ?
C59 C60 C68 116.9(3) . . ?
C55 C60 C68 123.0(2) . . ?
N8 C61 C66 127.1(3) . . ?
N8 C61 C62 117.1(2) . . ?
C66 C61 C62 115.4(3) . . ?
C63 C62 O8 123.8(3) . . ?
C63 C62 C61 122.9(3) . . ?
O8 C62 C61 113.3(2) . . ?
C62 C63 C64 119.7(3) . . ?
C62 C63 H63A 120.1 . . ?
C64 C63 H63A 120.1 . . ?
C65 C64 C63 118.8(3) . . ?
C65 C64 H64A 120.6 . . ?
C63 C64 H64A 120.6 . . ?
C64 C65 C66 121.6(3) . . ?
C64 C65 H65A 119.2 . . ?
C66 C65 H65A 119.2 . . ?
C65 C66 C61 121.5(3) . . ?
C65 C66 H66A 119.2 . . ?
C61 C66 H66A 119.2 . . ?
O8 C67 H67A 109.5 . . ?
O8 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O8 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N7 C68 O7 116.3(2) . . ?
N7 C68 C60 129.8(3) . . ?
O7 C68 C60 113.7(2) . . ?
O7 C69 C70 106.2(2) . . ?
O7 C69 H69A 110.5 . . ?
C70 C69 H69A 110.5 . . ?
O7 C69 H69B 110.5 . . ?
C70 C69 H69B 110.5 . . ?
H69A C69 H69B 108.7 . . ?
N7 C70 C71 110.7(2) . . ?
N7 C70 C72 109.3(2) . . ?
C71 C70 C72 111.5(3) . . ?
N7 C70 C69 102.3(2) . . ?
C71 C70 C69 111.4(3) . . ?
C72 C70 C69 111.2(3) . . ?
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 . . ?
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 N2 2.098(2) . ?
Mg1 N4 2.103(2) . ?
Mg1 N1 2.150(2) . ?
Mg1 N3 2.151(2) . ?
Mg1 O4 2.183(2) . ?
Mg1 O2 2.187(2) . ?
Mg2 N8 2.091(2) . ?
Mg2 N6 2.095(2) . ?
Mg2 N5 2.145(2) . ?
Mg2 N7 2.152(2) . ?
Mg2 O8 2.183(2) . ?
Mg2 O6 2.1888(19) . ?
O1 C14 1.365(3) . ?
O1 C15 1.434(4) . ?
O2 C8 1.393(3) . ?
O2 C13 1.433(3) . ?
O3 C32 1.362(3) . ?
O3 C33 1.432(4) . ?
O4 C26 1.384(3) . ?
O4 C31 1.431(3) . ?
O5 C50 1.366(3) . ?
O5 C51 1.435(4) . ?
O6 C44 1.388(3) . ?
O6 C49 1.432(3) . ?
O7 C68 1.363(3) . ?
O7 C69 1.429(4) . ?
O8 C62 1.388(3) . ?
O8 C67 1.433(3) . ?
N1 C14 1.286(3) . ?
N1 C16 1.484(4) . ?
N2 C1 1.376(3) . ?
N2 C7 1.400(3) . ?
N3 C32 1.282(3) . ?
N3 C34 1.497(3) . ?
N4 C19 1.381(3) . ?
N4 C25 1.393(3) . ?
N5 C50 1.281(3) . ?
N5 C52 1.505(3) . ?
N6 C37 1.378(3) . ?
N6 C43 1.395(3) . ?
N7 C68 1.279(3) . ?
N7 C70 1.494(3) . ?
N8 C55 1.376(3) . ?
N8 C61 1.396(3) . ?
C1 C2 1.416(4) . ?
C1 C6 1.427(4) . ?
C2 C3 1.358(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.388(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.365(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.411(4) . ?
C5 H5A 0.9300 . ?
C6 C14 1.463(4) . ?
C7 C8 1.397(4) . ?
C7 C12 1.401(4) . ?
C8 C9 1.384(4) . ?
C9 C10 1.389(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.367(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.392(4) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 C16 1.505(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.501(5) . ?
C16 C18 1.544(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C24 1.414(4) . ?
C19 C20 1.427(4) . ?
C20 C21 1.382(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.383(5) . ?
C21 H21A 0.9300 . ?
C22 C23 1.364(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.407(4) . ?
C23 H23A 0.9300 . ?
C24 C32 1.460(4) . ?
C25 C30 1.402(4) . ?
C25 C26 1.407(4) . ?
C26 C27 1.381(4) . ?
C27 C28 1.394(5) . ?
C27 H27A 0.9300 . ?
C28 C29 1.364(5) . ?
C28 H28A 0.9300 . ?
C29 C30 1.379(5) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C33 C34 1.525(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.517(4) . ?
C34 C36 1.518(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.420(4) . ?
C37 C42 1.428(4) . ?
C38 C39 1.360(4) . ?
C38 H38A 0.9300 . ?
C39 C40 1.384(4) . ?
C39 H39A 0.9300 . ?
C40 C41 1.365(4) . ?
C40 H40A 0.9300 . ?
C41 C42 1.399(4) . ?
C41 H41A 0.9300 . ?
C42 C50 1.469(4) . ?
C43 C48 1.403(4) . ?
C43 C44 1.416(4) . ?
C44 C45 1.374(4) . ?
C45 C46 1.394(4) . ?
C45 H45A 0.9300 . ?
C46 C47 1.376(4) . ?
C46 H46A 0.9300 . ?
C47 C48 1.382(4) . ?
C47 H47A 0.9300 . ?
C48 H48A 0.9300 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C51 C52 1.514(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.505(5) . ?
C52 C54 1.526(4) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.423(4) . ?
C55 C60 1.433(4) . ?
C56 C57 1.375(4) . ?
C56 H56A 0.9300 . ?
C57 C58 1.386(5) . ?
C57 H57A 0.9300 . ?
C58 C59 1.368(4) . ?
C58 H58A 0.9300 . ?
C59 C60 1.401(4) . ?
C59 H59A 0.9300 . ?
C60 C68 1.462(4) . ?
C61 C66 1.402(4) . ?
C61 C62 1.410(4) . ?
C62 C63 1.376(4) . ?
C63 C64 1.391(4) . ?
C63 H63A 0.9300 . ?
C64 C65 1.368(5) . ?
C64 H64A 0.9300 . ?
C65 C66 1.383(4) . ?
C65 H65A 0.9300 . ?
C66 H66A 0.9300 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C69 C70 1.521(4) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C71 1.516(4) . ?
C70 C72 1.517(4) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
