#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:15:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179834 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/30/7013018.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_7013018
loop_
_publ_author_name
'Dove, Andrew P.'
'Gibson, Vernon C.'
'Hormnirun, Pimpa'
'Marshall, Edward L.'
'Segal, John A.'
'White, Andrew J. P.'
'Williams, David J.'
_publ_section_title
;
 Low coordinate magnesium chemistry supported by a bulky ?-diketiminate
 ligand
;
_journal_issue                   15
_journal_name_full               'Dalton Transactions'
_journal_page_first              3088
_journal_paper_doi               10.1039/b303550f
_journal_year                    2003
_chemical_formula_sum            'C62 H88 Mg2 N4 O4'
_chemical_formula_weight         1001.98
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.725(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.316(2)
_cell_length_b                   15.1884(13)
_cell_length_c                   23.294(3)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      11.23
_cell_volume                     5998.5(12)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9232
_diffrn_reflns_theta_max         60.01
_diffrn_reflns_theta_min         2.61
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.00042(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.038
_refine_ls_goodness_of_fit_obs   1.092
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         8165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_restrained_S_obs      1.092
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_obs          0.0524
_refine_ls_shift/esd_max         -0.048
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0740P)²+1.0806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1476
_refine_ls_wR_factor_obs         0.1263
_reflns_number_observed          6539
_reflns_number_total             8890
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b303550f.txt
_cod_data_source_block           Compound_14
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0740P)^2^+1.0806P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0740P)^2^+1.0806P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5998.5(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7013018
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mg Mg 0.24122(5) 0.10614(5) 0.30213(3) 0.0280(2) Uani 1 d . .
O1 O 0.14989(12) 0.03463(13) 0.26971(9) 0.0480(5) Uani 1 d . .
O2 O 0.33888(11) 0.05105(13) 0.29601(9) 0.0466(5) Uani 1 d . .
N1 N 0.23045(12) 0.23226(13) 0.27144(8) 0.0287(4) Uani 1 d . .
C1 C 0.19674(14) 0.2932(2) 0.29893(10) 0.0297(5) Uani 1 d . .
C2 C 0.17751(14) 0.2817(2) 0.35422(11) 0.0311(5) Uani 1 d . .
H2A H 0.14410(14) 0.3256(2) 0.36506(11) 0.037 Uiso 1 calc R .
C3 C 0.20033(13) 0.2150(2) 0.39567(10) 0.0284(5) Uani 1 d . .
N3 N 0.23823(11) 0.14213(12) 0.38570(8) 0.0275(4) Uani 1 d . .
C4 C 0.1771(2) 0.3830(2) 0.27117(12) 0.0424(6) Uani 1 d . .
H4A H 0.2193(6) 0.4015(7) 0.2514(8) 0.064 Uiso 1 calc R .
H4B H 0.1720(13) 0.4258(4) 0.3016(2) 0.064 Uiso 1 calc R .
H4C H 0.1272(7) 0.3795(4) 0.2425(7) 0.064 Uiso 1 calc R .
C5 C 0.1817(2) 0.2308(2) 0.45528(11) 0.0402(6) Uani 1 d . .
H5A H 0.1521(11) 0.1806(7) 0.4661(4) 0.060 Uiso 1 calc R .
H5B H 0.1500(11) 0.2845(8) 0.4542(3) 0.060 Uiso 1 calc R .
H5C H 0.2310(2) 0.2378(14) 0.4843(2) 0.060 Uiso 1 calc R .
C6 C 0.25255(15) 0.2563(2) 0.21734(11) 0.0332(5) Uani 1 d . .
C7 C 0.1973(2) 0.2511(2) 0.16455(11) 0.0405(6) Uani 1 d . .
C8 C 0.2195(2) 0.2797(2) 0.11337(13) 0.0545(8) Uani 1 d . .
H8A H 0.1823(2) 0.2780(2) 0.07727(13) 0.065 Uiso 1 calc R .
C9 C 0.2945(2) 0.3104(3) 0.11445(13) 0.0598(9) Uani 1 d . .
H9A H 0.3081(2) 0.3319(3) 0.07949(13) 0.072 Uiso 1 calc R .
C10 C 0.3500(2) 0.3100(2) 0.16586(14) 0.0527(7) Uani 1 d . .
H10A H 0.4023(2) 0.3288(2) 0.16555(14) 0.063 Uiso 1 calc R .
C11 C 0.3311(2) 0.2827(2) 0.21845(12) 0.0395(6) Uani 1 d . .
C12 C 0.1144(2) 0.2156(2) 0.16037(12) 0.0455(7) Uani 1 d . .
H12A H 0.1071(2) 0.2036(2) 0.20115(12) 0.055 Uiso 1 calc R .
C13 C 0.1037(2) 0.1285(3) 0.1268(2) 0.0652(9) Uani 1 d . .
H13A H 0.0500(2) 0.1067(3) 0.1246(2) 0.098 Uiso 1 calc R .
H13B H 0.1416(2) 0.0852(3) 0.1472(2) 0.098 Uiso 1 calc R .
H13C H 0.1129(2) 0.1378(3) 0.0871(2) 0.098 Uiso 1 calc R .
C14 C 0.0506(2) 0.2810(3) 0.1323(2) 0.0684(10) Uani 1 d . .
H14A H -0.0016(2) 0.2549(3) 0.1307(2) 0.103 Uiso 1 calc R .
H14B H 0.0571(2) 0.2950(3) 0.0925(2) 0.103 Uiso 1 calc R .
H14C H 0.0554(2) 0.3350(3) 0.1558(2) 0.103 Uiso 1 calc R .
C15 C 0.3931(2) 0.2800(2) 0.27466(13) 0.0456(7) Uani 1 d . .
H15A H 0.3772(2) 0.2327(2) 0.29985(13) 0.055 Uiso 1 calc R .
C16 C 0.3964(2) 0.3661(3) 0.3088(2) 0.0636(9) Uani 1 d . .
H16A H 0.4370(2) 0.3620(3) 0.3447(2) 0.095 Uiso 1 calc R .
H16B H 0.3450(2) 0.3772(3) 0.3189(2) 0.095 Uiso 1 calc R .
H16C H 0.4091(2) 0.4146(3) 0.2845(2) 0.095 Uiso 1 calc R .
C17 C 0.4748(2) 0.2560(3) 0.2644(2) 0.0650(9) Uani 1 d . .
H17A H 0.5125(2) 0.2552(3) 0.3020(2) 0.097 Uiso 1 calc R .
H17B H 0.4915(2) 0.2998(3) 0.2385(2) 0.097 Uiso 1 calc R .
H17C H 0.4730(2) 0.1977(3) 0.2462(2) 0.097 Uiso 1 calc R .
C18 C 0.27484(15) 0.0905(2) 0.43526(10) 0.0305(5) Uani 1 d . .
C19 C 0.3534(2) 0.1097(2) 0.46181(11) 0.0354(5) Uani 1 d . .
C20 C 0.3900(2) 0.0594(2) 0.50952(12) 0.0448(6) Uani 1 d . .
H20A H 0.4434(2) 0.0709(2) 0.52735(12) 0.054 Uiso 1 calc R .
C21 C 0.3497(2) -0.0072(2) 0.53139(14) 0.0537(8) Uani 1 d . .
H21A H 0.3748(2) -0.0401(2) 0.56464(14) 0.064 Uiso 1 calc R .
C22 C 0.2733(2) -0.0253(2) 0.50478(15) 0.0537(8) Uani 1 d . .
H22A H 0.2461(2) -0.0712(2) 0.52001(15) 0.064 Uiso 1 calc R .
C23 C 0.2346(2) 0.0213(2) 0.45632(13) 0.0413(6) Uani 1 d . .
C24 C 0.3982(2) 0.1845(2) 0.43974(12) 0.0437(6) Uani 1 d . .
H24A H 0.3671(2) 0.2029(2) 0.40061(12) 0.052 Uiso 1 calc R .
C25 C 0.4785(2) 0.1567(3) 0.4312(2) 0.0735(10) Uani 1 d . .
H25A H 0.4732(2) 0.1053(3) 0.4053(2) 0.110 Uiso 1 calc R .
H25B H 0.5116(2) 0.1416(3) 0.4692(2) 0.110 Uiso 1 calc R .
H25C H 0.5028(2) 0.2052(3) 0.4135(2) 0.110 Uiso 1 calc R .
C26 C 0.4053(3) 0.2636(3) 0.4795(3) 0.099(2) Uani 1 d . .
H26A H 0.3528(3) 0.2812(3) 0.4848(3) 0.148 Uiso 1 calc R .
H26B H 0.4295(3) 0.3123(3) 0.4619(3) 0.148 Uiso 1 calc R .
H26C H 0.4383(3) 0.2487(3) 0.5176(3) 0.148 Uiso 1 calc R .
C27 C 0.1512(2) -0.0038(2) 0.4270(2) 0.0551(8) Uani 1 d . .
H27A H 0.1319(2) 0.0407(2) 0.3957(2) 0.066 Uiso 1 calc R .
C28 C 0.0944(2) -0.0032(3) 0.4696(2) 0.0814(13) Uani 1 d . .
H28A H 0.0415(2) -0.0198(3) 0.4486(2) 0.122 Uiso 1 calc R .
H28B H 0.0928(2) 0.0560(3) 0.4861(2) 0.122 Uiso 1 calc R .
H28C H 0.1127(2) -0.0454(3) 0.5013(2) 0.122 Uiso 1 calc R .
C29 C 0.1503(2) -0.0939(2) 0.3975(2) 0.0758(11) Uani 1 d . .
H29A H 0.0960(2) -0.1091(2) 0.3788(2) 0.114 Uiso 1 calc R .
H29B H 0.1711(2) -0.1384(2) 0.4271(2) 0.114 Uiso 1 calc R .
H29C H 0.1830(2) -0.0919(2) 0.3678(2) 0.114 Uiso 1 calc R .
C30 C 0.1239(2) -0.0337(2) 0.24293(12) 0.0379(6) Uani 1 d . .
C31 C 0.0388(2) -0.0555(3) 0.2389(2) 0.0743(12) Uani 1 d . .
H31A H 0.0335(3) -0.1182(6) 0.2472(14) 0.111 Uiso 1 calc R .
H31B H 0.0093(4) -0.0422(21) 0.1993(5) 0.111 Uiso 1 calc R .
H31C H 0.0178(6) -0.0203(17) 0.2675(11) 0.111 Uiso 1 calc R .
Mg' Mg 0.26015(5) -0.13602(5) 0.20729(3) 0.0292(2) Uani 1 d . .
O1' O 0.35152(12) -0.07341(14) 0.24924(9) 0.0501(5) Uani 1 d . .
O2' O 0.16348(12) -0.08497(13) 0.21885(9) 0.0473(5) Uani 1 d . .
N1' N 0.26484(12) -0.26694(13) 0.22677(9) 0.0320(4) Uani 1 d . .
C1' C 0.30282(14) -0.3215(2) 0.19743(11) 0.0320(5) Uani 1 d . .
C2' C 0.32421(14) -0.3002(2) 0.14435(11) 0.0309(5) Uani 1 d . .
H2'A H 0.35907(14) -0.3406(2) 0.13160(11) 0.037 Uiso 1 calc R .
C3' C 0.30174(14) -0.2277(2) 0.10701(10) 0.0297(5) Uani 1 d . .
N3' N 0.26576(11) -0.15618(12) 0.12211(8) 0.0279(4) Uani 1 d . .
C4' C 0.3257(2) -0.4132(2) 0.22098(13) 0.0458(7) Uani 1 d . .
H4'A H 0.2851(7) -0.4357(6) 0.2410(9) 0.069 Uiso 1 calc R .
H4'B H 0.3764(7) -0.4105(3) 0.2487(8) 0.069 Uiso 1 calc R .
H4'C H 0.3302(13) -0.4524(4) 0.1884(2) 0.069 Uiso 1 calc R .
C5' C 0.3185(2) -0.2350(2) 0.04614(11) 0.0398(6) Uani 1 d . .
H5'A H 0.2696(3) -0.2259(14) 0.01713(11) 0.060 Uiso 1 calc R .
H5'B H 0.3396(12) -0.2936(5) 0.0408(3) 0.060 Uiso 1 calc R .
H5'C H 0.3573(10) -0.1902(9) 0.0409(3) 0.060 Uiso 1 calc R .
C6' C 0.2319(2) -0.3001(2) 0.27445(12) 0.0428(6) Uani 1 d . .
C7' C 0.2760(2) -0.2984(2) 0.33178(13) 0.0549(8) Uani 1 d . .
C8' C 0.2392(3) -0.3292(3) 0.3762(2) 0.0790(13) Uani 1 d . .
H8'A H 0.2680(3) -0.3299(3) 0.4155(2) 0.095 Uiso 1 calc R .
C9' C 0.1628(3) -0.3581(3) 0.3643(2) 0.092(2) Uani 1 d . .
H9'A H 0.1395(3) -0.3789(3) 0.3953(2) 0.110 Uiso 1 calc R .
C10' C 0.1200(3) -0.3573(3) 0.3084(2) 0.0756(12) Uani 1 d . .
H10B H 0.0667(3) -0.3768(3) 0.3011(2) 0.091 Uiso 1 calc R .
C11' C 0.1526(2) -0.3285(2) 0.2616(2) 0.0531(8) Uani 1 d . .
C12' C 0.3595(2) -0.2651(3) 0.34668(14) 0.0692(10) Uani 1 d . .
H12B H 0.3754(2) -0.2495(3) 0.30903(14) 0.083 Uiso 1 calc R .
C13' C 0.3664(3) -0.1816(4) 0.3842(2) 0.0868(13) Uani 1 d . .
H13D H 0.4214(3) -0.1618(4) 0.3931(2) 0.130 Uiso 1 calc R .
H13E H 0.3491(3) -0.1942(4) 0.4209(2) 0.130 Uiso 1 calc R .
H13F H 0.3331(3) -0.1352(4) 0.3628(2) 0.130 Uiso 1 calc R .
C14' C 0.4174(3) -0.3352(4) 0.3774(2) 0.115(2) Uani 1 d . .
H14D H 0.4709(3) -0.3106(4) 0.3862(2) 0.172 Uiso 1 calc R .
H14E H 0.4162(3) -0.3863(4) 0.3516(2) 0.172 Uiso 1 calc R .
H14F H 0.4022(3) -0.3533(4) 0.4139(2) 0.172 Uiso 1 calc R .
C15' C 0.1043(2) -0.3301(2) 0.1997(2) 0.0644(10) Uani 1 d . .
H15B H 0.1253(2) -0.2824(2) 0.1775(2) 0.077 Uiso 1 calc R .
C16' C 0.1131(2) -0.4157(3) 0.1685(2) 0.0771(11) Uani 1 d . .
H16D H 0.0809(2) -0.4137(3) 0.1287(2) 0.116 Uiso 1 calc R .
H16E H 0.0955(2) -0.4647(3) 0.1901(2) 0.116 Uiso 1 calc R .
H16F H 0.1686(2) -0.4244(3) 0.1664(2) 0.116 Uiso 1 calc R .
C17' C 0.0166(2) -0.3110(3) 0.1958(3) 0.094(2) Uani 1 d . .
H17D H 0.0106(2) -0.2556(3) 0.2159(3) 0.141 Uiso 1 calc R .
H17E H -0.0071(2) -0.3591(3) 0.2143(3) 0.141 Uiso 1 calc R .
H17F H -0.0099(2) -0.3063(3) 0.1545(3) 0.141 Uiso 1 calc R .
C18' C 0.2359(2) -0.0934(2) 0.07694(10) 0.0315(5) Uani 1 d . .
C19' C 0.1558(2) -0.0983(2) 0.04928(11) 0.0350(5) Uani 1 d . .
C20' C 0.1272(2) -0.0401(2) 0.00424(12) 0.0446(6) Uani 1 d . .
H20B H 0.0735(2) -0.0432(2) -0.01518(12) 0.054 Uiso 1 calc R .
C21' C 0.1760(2) 0.0226(2) -0.01281(14) 0.0536(8) Uani 1 d . .
H21B H 0.1563(2) 0.0607(2) -0.04474(14) 0.064 Uiso 1 calc R .
C22' C 0.2530(2) 0.0295(2) 0.01653(15) 0.0533(8) Uani 1 d . .
H22B H 0.2852(2) 0.0745(2) 0.00548(15) 0.064 Uiso 1 calc R .
C23' C 0.2855(2) -0.0274(2) 0.06194(12) 0.0403(6) Uani 1 d . .
C24' C 0.1014(2) -0.1664(2) 0.06774(12) 0.0403(6) Uani 1 d . .
H24B H 0.1258(2) -0.1847(2) 0.10864(12) 0.048 Uiso 1 calc R .
C25' C 0.0206(2) -0.1294(3) 0.0694(2) 0.0666(9) Uani 1 d . .
H25D H 0.0264(2) -0.0766(3) 0.0941(2) 0.100 Uiso 1 calc R .
H25E H -0.0103(2) -0.1736(3) 0.0856(2) 0.100 Uiso 1 calc R .
H25F H -0.0066(2) -0.1140(3) 0.0295(2) 0.100 Uiso 1 calc R .
C26' C 0.0951(3) -0.2480(2) 0.0301(2) 0.0802(12) Uani 1 d . .
H26D H 0.1481(3) -0.2705(2) 0.0298(2) 0.120 Uiso 1 calc R .
H26E H 0.0684(3) -0.2334(2) -0.0101(2) 0.120 Uiso 1 calc R .
H26F H 0.0648(3) -0.2930(2) 0.0460(2) 0.120 Uiso 1 calc R .
C27' C 0.3691(2) -0.0154(2) 0.09471(14) 0.0501(7) Uani 1 d . .
H27B H 0.3829(2) -0.0672(2) 0.12130(14) 0.060 Uiso 1 calc R .
C28' C 0.4290(2) -0.0115(3) 0.0542(2) 0.0663(9) Uani 1 d . .
H28D H 0.4822(2) -0.0037(3) 0.0778(2) 0.099 Uiso 1 calc R .
H28E H 0.4162(2) 0.0382(3) 0.0270(2) 0.099 Uiso 1 calc R .
H28F H 0.4268(2) -0.0664(3) 0.0318(2) 0.099 Uiso 1 calc R .
C29' C 0.3759(2) 0.0672(3) 0.1330(2) 0.0689(10) Uani 1 d . .
H29D H 0.4306(2) 0.0742(3) 0.1541(2) 0.103 Uiso 1 calc R .
H29E H 0.3413(2) 0.0615(3) 0.1613(2) 0.103 Uiso 1 calc R .
H29F H 0.3602(2) 0.1189(3) 0.1081(2) 0.103 Uiso 1 calc R .
C30' C 0.3792(2) -0.0083(2) 0.27898(12) 0.0405(6) Uani 1 d . .
C31' C 0.4674(2) -0.0005(3) 0.2963(2) 0.0750(12) Uani 1 d . .
H31D H 0.4912(2) -0.0188(21) 0.2635(5) 0.112 Uiso 1 calc R .
H31E H 0.4867(3) -0.0385(17) 0.3302(9) 0.112 Uiso 1 calc R .
H31F H 0.4817(2) 0.0607(5) 0.3066(14) 0.112 Uiso 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 0.0181 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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 '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
O2 Mg O1 112.83(9) . . ?
O2 Mg N3 112.52(9) . . ?
O1 Mg N3 110.24(9) . . ?
O2 Mg N1 113.75(9) . . ?
O1 Mg N1 112.33(9) . . ?
N3 Mg N1 93.72(8) . . ?
C30 O1 Mg 147.5(2) . . ?
C30' O2 Mg 153.4(2) . . ?
C1 N1 C6 117.9(2) . . ?
C1 N1 Mg 120.3(2) . . ?
C6 N1 Mg 121.6(2) . . ?
N1 C1 C2 124.3(2) . . ?
N1 C1 C4 120.3(2) . . ?
C2 C1 C4 115.4(2) . . ?
C3 C2 C1 129.5(2) . . ?
N3 C3 C2 124.1(2) . . ?
N3 C3 C5 119.9(2) . . ?
C2 C3 C5 115.9(2) . . ?
C3 N3 C18 117.9(2) . . ?
C3 N3 Mg 120.0(2) . . ?
C18 N3 Mg 122.11(14) . . ?
C7 C6 C11 121.0(2) . . ?
C7 C6 N1 120.0(2) . . ?
C11 C6 N1 118.9(2) . . ?
C8 C7 C6 118.5(3) . . ?
C8 C7 C12 118.5(3) . . ?
C6 C7 C12 123.0(2) . . ?
C9 C8 C7 120.8(3) . . ?
C10 C9 C8 120.3(3) . . ?
C9 C10 C11 121.3(3) . . ?
C10 C11 C6 117.8(3) . . ?
C10 C11 C15 121.0(3) . . ?
C6 C11 C15 121.2(2) . . ?
C7 C12 C13 110.7(3) . . ?
C7 C12 C14 112.8(3) . . ?
C13 C12 C14 110.0(3) . . ?
C11 C15 C17 112.9(3) . . ?
C11 C15 C16 111.8(3) . . ?
C17 C15 C16 110.4(3) . . ?
C23 C18 C19 120.4(2) . . ?
C23 C18 N3 121.4(2) . . ?
C19 C18 N3 118.1(2) . . ?
C20 C19 C18 118.7(2) . . ?
C20 C19 C24 119.9(2) . . ?
C18 C19 C24 121.3(2) . . ?
C21 C20 C19 120.9(3) . . ?
C22 C21 C20 119.6(3) . . ?
C21 C22 C23 122.0(3) . . ?
C22 C23 C18 118.4(3) . . ?
C22 C23 C27 119.9(3) . . ?
C18 C23 C27 121.7(2) . . ?
C25 C24 C26 110.1(3) . . ?
C25 C24 C19 112.6(3) . . ?
C26 C24 C19 111.8(3) . . ?
C23 C27 C29 110.5(3) . . ?
C23 C27 C28 112.6(3) . . ?
C29 C27 C28 110.3(3) . . ?
O2' C30 O1 124.8(2) . . ?
O2' C30 C31 117.3(3) . . ?
O1 C30 C31 117.8(2) . . ?
O2' Mg' O1' 112.29(9) . . ?
O2' Mg' N3' 114.58(9) . . ?
O1' Mg' N3' 111.82(9) . . ?
O2' Mg' N1' 111.15(9) . . ?
O1' Mg' N1' 112.10(10) . . ?
N3' Mg' N1' 93.60(8) . . ?
C30' O1' Mg' 148.7(2) . . ?
C30 O2' Mg' 153.5(2) . . ?
C1' N1' C6' 119.5(2) . . ?
C1' N1' Mg' 119.7(2) . . ?
C6' N1' Mg' 120.6(2) . . ?
N1' C1' C2' 123.8(2) . . ?
N1' C1' C4' 120.4(2) . . ?
C2' C1' C4' 115.8(2) . . ?
C1' C2' C3' 129.6(2) . . ?
N3' C3' C2' 124.0(2) . . ?
N3' C3' C5' 119.8(2) . . ?
C2' C3' C5' 116.2(2) . . ?
C3' N3' C18' 117.7(2) . . ?
C3' N3' Mg' 119.9(2) . . ?
C18' N3' Mg' 122.32(15) . . ?
C7' C6' C11' 121.8(3) . . ?
C7' C6' N1' 120.4(3) . . ?
C11' C6' N1' 117.7(3) . . ?
C6' C7' C8' 117.2(4) . . ?
C6' C7' C12' 122.7(3) . . ?
C8' C7' C12' 120.2(3) . . ?
C9' C8' C7' 121.7(4) . . ?
C10' C9' C8' 120.4(3) . . ?
C9' C10' C11' 121.4(4) . . ?
C10' C11' C6' 117.5(4) . . ?
C10' C11' C15' 120.4(3) . . ?
C6' C11' C15' 122.1(3) . . ?
C7' C12' C13' 111.8(3) . . ?
C7' C12' C14' 112.4(4) . . ?
C13' C12' C14' 109.9(3) . . ?
C16' C15' C11' 112.4(3) . . ?
C16' C15' C17' 109.2(3) . . ?
C11' C15' C17' 113.8(4) . . ?
C19' C18' C23' 121.1(2) . . ?
C19' C18' N3' 118.3(2) . . ?
C23' C18' N3' 120.5(2) . . ?
C20' C19' C18' 118.7(2) . . ?
C20' C19' C24' 120.2(2) . . ?
C18' C19' C24' 121.1(2) . . ?
C21' C20' C19' 120.8(3) . . ?
C22' C21' C20' 119.8(3) . . ?
C21' C22' C23' 122.1(3) . . ?
C22' C23' C18' 117.2(3) . . ?
C22' C23' C27' 120.6(3) . . ?
C18' C23' C27' 122.1(2) . . ?
C26' C24' C25' 111.2(3) . . ?
C26' C24' C19' 111.7(3) . . ?
C25' C24' C19' 112.6(2) . . ?
C23' C27' C29' 110.3(3) . . ?
C23' C27' C28' 113.1(3) . . ?
C29' C27' C28' 110.1(3) . . ?
O1' C30' O2 124.8(3) . . ?
O1' C30' C31' 117.9(2) . . ?
O2 C30' C31' 117.3(3) . . ?
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
Mg O2 1.918(2) . ?
Mg O1 1.941(2) . ?
Mg N3 2.033(2) . ?
Mg N1 2.040(2) . ?
O1 C30 1.247(3) . ?
O2 C30' 1.253(3) . ?
N1 C1 1.327(3) . ?
N1 C6 1.437(3) . ?
C1 C2 1.405(3) . ?
C1 C4 1.517(3) . ?
C2 C3 1.400(4) . ?
C3 N3 1.331(3) . ?
C3 C5 1.507(3) . ?
N3 C18 1.432(3) . ?
C6 C7 1.398(4) . ?
C6 C11 1.413(4) . ?
C7 C8 1.394(4) . ?
C7 C12 1.519(4) . ?
C8 C9 1.376(5) . ?
C9 C10 1.375(5) . ?
C10 C11 1.394(4) . ?
C11 C15 1.516(4) . ?
C12 C13 1.528(5) . ?
C12 C14 1.530(5) . ?
C15 C17 1.526(4) . ?
C15 C16 1.526(5) . ?
C18 C23 1.404(4) . ?
C18 C19 1.406(4) . ?
C19 C20 1.391(4) . ?
C19 C24 1.523(4) . ?
C20 C21 1.384(5) . ?
C21 C22 1.369(5) . ?
C22 C23 1.385(4) . ?
C23 C27 1.516(4) . ?
C24 C25 1.504(4) . ?
C24 C26 1.507(5) . ?
C27 C29 1.529(5) . ?
C27 C28 1.533(5) . ?
C30 O2' 1.244(3) . ?
C30 C31 1.495(4) . ?
Mg' O2' 1.913(2) . ?
Mg' O1' 1.932(2) . ?
Mg' N3' 2.029(2) . ?
Mg' N1' 2.037(2) . ?
O1' C30' 1.246(3) . ?
N1' C1' 1.330(3) . ?
N1' C6' 1.439(3) . ?
C1' C2' 1.399(4) . ?
C1' C4' 1.518(4) . ?
C2' C3' 1.408(4) . ?
C3' N3' 1.335(3) . ?
C3' C5' 1.508(3) . ?
N3' C18' 1.436(3) . ?
C6' C7' 1.397(4) . ?
C6' C11' 1.412(5) . ?
C7' C8' 1.401(5) . ?
C7' C12' 1.503(6) . ?
C8' C9' 1.368(7) . ?
C9' C10' 1.361(7) . ?
C10' C11' 1.397(5) . ?
C11' C15' 1.514(5) . ?
C12' C13' 1.532(6) . ?
C12' C14' 1.536(6) . ?
C15' C16' 1.513(6) . ?
C15' C17' 1.531(5) . ?
C18' C19' 1.408(4) . ?
C18' C23' 1.409(4) . ?
C19' C20' 1.385(4) . ?
C19' C24' 1.519(4) . ?
C20' C21' 1.383(5) . ?
C21' C22' 1.373(5) . ?
C22' C23' 1.392(4) . ?
C23' C27' 1.505(4) . ?
C24' C26' 1.509(5) . ?
C24' C25' 1.516(4) . ?
C27' C29' 1.531(5) . ?
C27' C28' 1.540(4) . ?
C30' C31' 1.502(4) . ?
