#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:58:55 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179272 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/92/4319224.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_4319224
loop_
_publ_author_name
'Timo Hatanpää'
'Jarno Kansikas'
'Ilpo Mutikainen'
'Markku Leskelä'
_publ_section_title
;
 Ancillary Ligand Effect on the Properties of "Mg(thd)2" and Crystal
 Structures of [Mg(thd)2(ethylenediamine)]2, [Mg(thd)2(tmeda)], and
 [Mg(thd)2(trien)]1
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              788
_journal_page_last               794
_journal_paper_doi               10.1021/ic000310i
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C24 H46 Mg N2 O4'
_chemical_formula_weight         450.94
_chemical_melting_point          425.15
_chemical_name_common
bis(2,2,6,6-tetramethyl-3,5-heptanedione)magnesium(II)(ethylenediamine)
_chemical_name_systematic
; 
 bis(2,2,6,6-tetramethyl-3,5-heptanedione)magnesium(II)(1,2-ethanediamine) 
;
_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                93.08(3)
_cell_angle_beta                 91.45(3)
_cell_angle_gamma                107.44(3)
_cell_formula_units_Z            4
_cell_length_a                   10.372(2)
_cell_length_b                   14.790(3)
_cell_length_c                   19.588(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      10
_cell_measurement_theta_min      5
_cell_volume                     2859.9(11)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection       'MSC/AFC Diffractometer Control Software'
_computing_data_reduction        'TEXSAN (Molecular Structure Corporation)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.821
_diffrn_measured_fraction_theta_max 0.821
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       ω/2θ
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7905
_diffrn_reflns_theta_full        24.62
_diffrn_reflns_theta_max         24.62
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.047
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0063(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         7905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1017P)²+0.7482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1698
_refine_ls_wR_factor_ref         0.1900
_reflns_number_gt                5542
_reflns_number_total             7905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000310i_1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1017P)^2^+0.7482P] 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^)+(0.1017P)^2^+0.7482P] 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        2859.9(10)
_cod_database_code               4319224
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.28597(12) 0.86913(8) 0.77718(6) 0.0486(3) Uani 1 d . . .
Mg2 Mg 0.30411(12) 0.53522(8) 0.78603(5) 0.0483(3) Uani 1 d . A 1
N11 N 0.1861(3) 0.9258(2) 0.86276(15) 0.0579(8) Uani 1 d . B 1
H11A H 0.2506 0.9702 0.8901 0.070 Uiso 1 calc R B 1
H11D H 0.1272 0.9551 0.8450 0.070 Uiso 1 calc R B 1
O11 O 0.3267(2) 0.80444(17) 0.68977(11) 0.0534(6) Uani 1 d . . .
C11 C 0.1120(4) 0.8480(3) 0.90391(18) 0.0593(10) Uani 1 d . B 1
H11B H 0.0368 0.8648 0.9261 0.071 Uiso 1 calc R B 1
H11C H 0.1734 0.8377 0.9402 0.071 Uiso 1 calc R B 1
C12 C 0.0566(4) 0.7583(3) 0.85775(19) 0.0541(9) Uani 1 d . B 1
H12A H 0.0103 0.7046 0.8852 0.065 Uiso 1 calc R B 1
H12B H -0.0098 0.7670 0.8235 0.065 Uiso 1 calc R B 1
O12 O 0.1169(2) 0.87569(17) 0.72537(12) 0.0535(6) Uani 1 d . . .
N12 N 0.1696(3) 0.73770(19) 0.82303(14) 0.0485(7) Uani 1 d . B 1
H12C H 0.1374 0.6894 0.7896 0.058 Uiso 1 calc R B 1
H12D H 0.2238 0.7194 0.8539 0.058 Uiso 1 calc R B 1
N21 N 0.5066(3) 0.5173(2) 0.81356(17) 0.0675(9) Uani 1 d . A 1
H21A H 0.5043 0.4933 0.8560 0.081 Uiso 1 calc R A 1
H21B H 0.5253 0.4748 0.7823 0.081 Uiso 1 calc R A 1
O21 O 0.4512(2) 0.87546(16) 0.83917(12) 0.0551(6) Uani 1 d . B 1
C21 C 0.6132(4) 0.6090(3) 0.8142(2) 0.0747(12) Uani 1 d . A 1
H21C H 0.7020 0.5987 0.8068 0.090 Uiso 1 calc R A 1
H21D H 0.6184 0.6448 0.8589 0.090 Uiso 1 calc R A 1
C22 C 0.5787(4) 0.6639(3) 0.7578(2) 0.0660(11) Uani 1 d . A 1
H22A H 0.6478 0.7268 0.7574 0.079 Uiso 1 calc R A 1
H22B H 0.5774 0.6292 0.7130 0.079 Uiso 1 calc R A 1
O22 O 0.3925(3) 0.99961(17) 0.75058(13) 0.0594(7) Uani 1 d . B 1
N22 N 0.4440(3) 0.6761(2) 0.76912(15) 0.0529(8) Uani 1 d . A 1
H22C H 0.4147 0.7005 0.7316 0.063 Uiso 1 calc R A 1
H22D H 0.4485 0.7173 0.8067 0.063 Uiso 1 calc R A 1
O31 O 0.2114(3) 0.40253(17) 0.81304(12) 0.0594(7) Uani 1 d . A 1
O32 O 0.2815(3) 0.57907(17) 0.88512(11) 0.0558(6) Uani 1 d . A 1
O41 O 0.1400(2) 0.55591(16) 0.73958(11) 0.0480(6) Uani 1 d . A 1
O42 O 0.3426(2) 0.48409(16) 0.69209(11) 0.0502(6) Uani 1 d . A 1
C101 C 0.3687(5) 0.7862(3) 0.57209(19) 0.0657(11) Uani 1 d . . .
C102 C 0.2893(4) 0.8165(2) 0.62956(18) 0.0513(9) Uani 1 d . . .
C103 C 0.1864(4) 0.8539(3) 0.61386(18) 0.0560(10) Uani 1 d . . .
H10M H 0.1701 0.8621 0.5670 0.067 Uiso 1 calc R . .
C104 C 0.1037(4) 0.8807(2) 0.66116(18) 0.0540(9) Uani 1 d . . .
C105 C -0.0105(4) 0.9199(3) 0.6379(2) 0.0634(11) Uani 1 d . . .
C106 C 0.4665(12) 0.7310(8) 0.5980(4) 0.080(3) Uani 0.50 d P C 1
H10N H 0.4134 0.6711 0.6158 0.120 Uiso 0.50 calc PR C 1
H10O H 0.5281 0.7698 0.6345 0.120 Uiso 0.50 calc PR C 1
H10P H 0.5191 0.7177 0.5600 0.120 Uiso 0.50 calc PR C 1
C107 C 0.4633(14) 0.8807(8) 0.5451(7) 0.105(4) Uani 0.50 d P C 1
H10Q H 0.4079 0.9186 0.5279 0.157 Uiso 0.50 calc PR C 1
H10R H 0.5163 0.8652 0.5079 0.157 Uiso 0.50 calc PR C 1
H10S H 0.5246 0.9171 0.5825 0.157 Uiso 0.50 calc PR C 1
C108 C 0.2787(12) 0.7272(10) 0.5159(6) 0.101(4) Uani 0.50 d P C 1
H10T H 0.2203 0.6692 0.5339 0.152 Uiso 0.50 calc PR C 1
H10U H 0.3336 0.7104 0.4803 0.152 Uiso 0.50 calc PR C 1
H10V H 0.2227 0.7631 0.4964 0.152 Uiso 0.50 calc PR C 1
C109 C 0.0419(7) 1.0234(4) 0.6436(6) 0.217(6) Uani 1 d . D 1
H20K H -0.0292 1.0503 0.6291 0.325 Uiso 1 calc R D 1
H20L H 0.1191 1.0443 0.6143 0.325 Uiso 1 calc R D 1
H20M H 0.0708 1.0451 0.6912 0.325 Uiso 1 calc R D 1
C110 C -0.1290(6) 0.8866(7) 0.6817(4) 0.197(5) Uani 1 d . D 1
H11O H -0.2011 0.9121 0.6664 0.295 Uiso 1 calc R D 1
H11P H -0.1017 0.9088 0.7294 0.295 Uiso 1 calc R D 1
H11Q H -0.1621 0.8170 0.6780 0.295 Uiso 1 calc R D 1
C111 C -0.0646(9) 0.8858(8) 0.5668(4) 0.205(5) Uani 1 d . D 1
H11R H -0.1368 0.9131 0.5550 0.308 Uiso 1 calc R D 1
H11S H -0.1007 0.8164 0.5638 0.308 Uiso 1 calc R D 1
H11T H 0.0083 0.9056 0.5348 0.308 Uiso 1 calc R D 1
C201 C 0.6605(4) 0.9301(3) 0.9050(2) 0.0579(10) Uani 1 d . . .
C202 C 0.5613(4) 0.9444(3) 0.85030(18) 0.0533(9) Uani 1 d . B 1
C203 C 0.5942(4) 1.0261(3) 0.8151(2) 0.0697(12) Uani 1 d . B 1
H20A H 0.6805 1.0708 0.8256 0.084 Uiso 1 calc R B 1
C204 C 0.5123(4) 1.0490(3) 0.76579(19) 0.0561(10) Uani 1 d . B 1
C205 C 0.5691(4) 1.1391(3) 0.7265(2) 0.0673(11) Uani 1 d . B 1
C206 C 0.7772(10) 0.9133(9) 0.8649(5) 0.085(3) Uani 0.50 d P B 1
H20B H 0.8452 0.9033 0.8968 0.127 Uiso 0.50 calc PR B 1
H20C H 0.8186 0.9688 0.8390 0.127 Uiso 0.50 calc PR B 1
H20D H 0.7424 0.8570 0.8332 0.127 Uiso 0.50 calc PR B 1
C207 C 0.7156(11) 1.0223(7) 0.9495(5) 0.075(3) Uani 0.50 d P B 1
H20E H 0.7792 1.0143 0.9848 0.113 Uiso 0.50 calc PR B 1
H20F H 0.6407 1.0385 0.9713 0.113 Uiso 0.50 calc PR B 1
H20G H 0.7624 1.0735 0.9210 0.113 Uiso 0.50 calc PR B 1
C208 C 0.5930(10) 0.8495(6) 0.9445(5) 0.071(3) Uani 0.50 d P B 1
H20H H 0.6570 0.8406 0.9793 0.106 Uiso 0.50 calc PR B 1
H20I H 0.5610 0.7919 0.9139 0.106 Uiso 0.50 calc PR B 1
H20J H 0.5159 0.8617 0.9669 0.106 Uiso 0.50 calc PR B 1
C209 C 0.6047(5) 1.2253(3) 0.7779(3) 0.0956(16) Uani 1 d . B 1
H20N H 0.6410 1.2833 0.7538 0.143 Uiso 1 calc R B 1
H20O H 0.6727 1.2198 0.8118 0.143 Uiso 1 calc R B 1
H20P H 0.5232 1.2280 0.8011 0.143 Uiso 1 calc R B 1
C210 C 0.4626(5) 1.1466(3) 0.6739(3) 0.0909(16) Uani 1 d . B 1
H21D H 0.4987 1.2038 0.6489 0.136 Uiso 1 calc R B 1
H21E H 0.3817 1.1502 0.6973 0.136 Uiso 1 calc R B 1
H21F H 0.4389 1.0905 0.6417 0.136 Uiso 1 calc R B 1
C211 C 0.6962(4) 1.1341(3) 0.6905(3) 0.0838(14) Uani 1 d . B 1
H21G H 0.7321 1.1914 0.6655 0.126 Uiso 1 calc R B 1
H21H H 0.6734 1.0781 0.6582 0.126 Uiso 1 calc R B 1
H21I H 0.7645 1.1297 0.7245 0.126 Uiso 1 calc R B 1
C301 C 0.1321(4) 0.2635(3) 0.87105(19) 0.0551(9) Uani 1 d . A 1
C302 C 0.1862(3) 0.3709(2) 0.87098(18) 0.0479(8) Uani 1 d . A 1
C303 C 0.2065(4) 0.4298(3) 0.93163(18) 0.0537(9) Uani 1 d . A 1
H30A H 0.1876 0.3993 0.9733 0.064 Uiso 1 calc R A 1
C304 C 0.2514(4) 0.5283(3) 0.93633(17) 0.0494(9) Uani 1 d . A 1
C305 C 0.2748(4) 0.5841(3) 1.00684(17) 0.0544(9) Uani 1 d . A 1
C306 C 0.0030(5) 0.2318(3) 0.8259(3) 0.0980(17) Uani 1 d . A 1
H30B H 0.0219 0.2560 0.7805 0.147 Uiso 1 calc R A 1
H30C H -0.0656 0.2568 0.8465 0.147 Uiso 1 calc R A 1
H30D H -0.0305 0.1623 0.8217 0.147 Uiso 1 calc R A 1
C307 C 0.2370(5) 0.2230(3) 0.8398(3) 0.0922(16) Uani 1 d . A 1
H30E H 0.2572 0.2468 0.7943 0.138 Uiso 1 calc R A 1
H30F H 0.2018 0.1535 0.8357 0.138 Uiso 1 calc R A 1
H30G H 0.3198 0.2425 0.8692 0.138 Uiso 1 calc R A 1
C308 C 0.1025(5) 0.2253(3) 0.9420(2) 0.0838(14) Uani 1 d . A 1
H30H H 0.1856 0.2456 0.9711 0.126 Uiso 1 calc R A 1
H30I H 0.0690 0.1558 0.9376 0.126 Uiso 1 calc R A 1
H30J H 0.0338 0.2501 0.9627 0.126 Uiso 1 calc R A 1
C309 C 0.2283(5) 0.6710(3) 1.0024(2) 0.0832(14) Uani 1 d . A 1
H30K H 0.2431 0.7064 1.0471 0.125 Uiso 1 calc R A 1
H30L H 0.1318 0.6516 0.9889 0.125 Uiso 1 calc R A 1
H30M H 0.2799 0.7115 0.9683 0.125 Uiso 1 calc R A 1
C310 C 0.2010(6) 0.5265(4) 1.0645(2) 0.0947(16) Uani 1 d . A 1
H31C H 0.2202 0.5660 1.1075 0.142 Uiso 1 calc R A 1
H31D H 0.2322 0.4707 1.0692 0.142 Uiso 1 calc R A 1
H31E H 0.1034 0.5058 1.0537 0.142 Uiso 1 calc R A 1
C311 C 0.4264(5) 0.6148(4) 1.0240(2) 0.0849(14) Uani 1 d . A 1
H31F H 0.4452 0.6506 1.0686 0.127 Uiso 1 calc R A 1
H31G H 0.4741 0.6551 0.9888 0.127 Uiso 1 calc R A 1
H31H H 0.4575 0.5586 1.0257 0.127 Uiso 1 calc R A 1
C401 C -0.0721(4) 0.5112(3) 0.67775(19) 0.0552(9) Uani 1 d . A 1
C402 C 0.0733(3) 0.5070(2) 0.68716(17) 0.0449(8) Uani 1 d . A 1
C403 C 0.1244(4) 0.4536(3) 0.64164(18) 0.0524(9) Uani 1 d . A 1
H40A H 0.0654 0.4195 0.6048 0.063 Uiso 1 calc R A 1
C404 C 0.2557(4) 0.4448(2) 0.64462(17) 0.0467(8) Uani 1 d . A 1
C405 C 0.2982(4) 0.3835(3) 0.58967(18) 0.0570(10) Uani 1 d . A 1
C406 C -0.1423(5) 0.4814(4) 0.7447(3) 0.0930(16) Uani 1 d . A 1
H40B H -0.2359 0.4831 0.7409 0.140 Uiso 1 calc R A 1
H40C H -0.0940 0.5252 0.7827 0.140 Uiso 1 calc R A 1
H40D H -0.1418 0.4168 0.7531 0.140 Uiso 1 calc R A 1
C407 C -0.0683(5) 0.6121(3) 0.6653(3) 0.0801(13) Uani 1 d . A 1
H40E H -0.0233 0.6306 0.6226 0.120 Uiso 1 calc R A 1
H40F H -0.0183 0.6549 0.7034 0.120 Uiso 1 calc R A 1
H40G H -0.1609 0.6160 0.6618 0.120 Uiso 1 calc R A 1
C408 C -0.1534(4) 0.4446(3) 0.6191(3) 0.0861(15) Uani 1 d . A 1
H40H H -0.1103 0.4625 0.5759 0.129 Uiso 1 calc R A 1
H40I H -0.2457 0.4493 0.6168 0.129 Uiso 1 calc R A 1
H40J H -0.1565 0.3791 0.6271 0.129 Uiso 1 calc R A 1
C409 C 0.2236(6) 0.2787(3) 0.6019(3) 0.0945(16) Uani 1 d . A 1
H40K H 0.1257 0.2676 0.5970 0.142 Uiso 1 calc R A 1
H40L H 0.2471 0.2648 0.6481 0.142 Uiso 1 calc R A 1
H40M H 0.2506 0.2371 0.5682 0.142 Uiso 1 calc R A 1
C410 C 0.2616(6) 0.4049(4) 0.5184(2) 0.0991(18) Uani 1 d . A 1
H41B H 0.3092 0.4713 0.5106 0.149 Uiso 1 calc R A 1
H41C H 0.1638 0.3941 0.5137 0.149 Uiso 1 calc R A 1
H41D H 0.2881 0.3631 0.4847 0.149 Uiso 1 calc R A 1
C411 C 0.4499(5) 0.3990(4) 0.5978(3) 0.0978(17) Uani 1 d . A 1
H41E H 0.4986 0.4653 0.5903 0.147 Uiso 1 calc R A 1
H41F H 0.4764 0.3571 0.5641 0.147 Uiso 1 calc R A 1
H41G H 0.4723 0.3845 0.6440 0.147 Uiso 1 calc R A 1
C506 C 0.3297(14) 0.6761(8) 0.5716(6) 0.108(4) Uani 0.50 d P C 2
H6AD H 0.2332 0.6486 0.5592 0.162 Uiso 0.50 calc PR C 2
H6AE H 0.3486 0.6576 0.6172 0.162 Uiso 0.50 calc PR C 2
H6AF H 0.3828 0.6528 0.5381 0.162 Uiso 0.50 calc PR C 2
C507 C 0.3224(15) 0.8097(11) 0.4997(5) 0.109(4) Uani 0.50 d P C 2
H7AD H 0.2240 0.7828 0.4932 0.163 Uiso 0.50 calc PR C 2
H7AE H 0.3665 0.7823 0.4640 0.163 Uiso 0.50 calc PR C 2
H7AF H 0.3478 0.8788 0.4969 0.163 Uiso 0.50 calc PR C 2
C508 C 0.5115(12) 0.8294(13) 0.5866(7) 0.124(5) Uani 0.50 d P C 2
H8AD H 0.5622 0.8102 0.5500 0.187 Uiso 0.50 calc PR C 2
H8AE H 0.5373 0.8088 0.6303 0.187 Uiso 0.50 calc PR C 2
H8AF H 0.5321 0.8987 0.5896 0.187 Uiso 0.50 calc PR C 2
C606 C 0.6969(13) 0.8373(9) 0.8909(6) 0.106(4) Uani 0.50 d P B 2
H6BD H 0.7414 0.8394 0.8472 0.159 Uiso 0.50 calc PR B 2
H6BE H 0.6143 0.7832 0.8887 0.159 Uiso 0.50 calc PR B 2
H6BF H 0.7583 0.8304 0.9277 0.159 Uiso 0.50 calc PR B 2
C607 C 0.7961(13) 1.0066(9) 0.9194(8) 0.125(6) Uani 0.50 d P B 2
H7BD H 0.8456 1.0170 0.8771 0.187 Uiso 0.50 calc PR B 2
H7BE H 0.8493 0.9859 0.9540 0.187 Uiso 0.50 calc PR B 2
H7BF H 0.7806 1.0658 0.9363 0.187 Uiso 0.50 calc PR B 2
C608 C 0.5868(12) 0.9133(12) 0.9749(5) 0.115(5) Uani 0.50 d P B 2
H8BD H 0.4977 0.8661 0.9669 0.172 Uiso 0.50 calc PR B 2
H8BE H 0.5757 0.9732 0.9936 0.172 Uiso 0.50 calc PR B 2
H8BF H 0.6411 0.8903 1.0074 0.172 Uiso 0.50 calc PR B 2
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
O22 Mg1 O11 92.95(11) . . ?
O22 Mg1 O12 91.76(11) . . ?
O11 Mg1 O12 86.11(11) . . ?
O22 Mg1 O21 86.06(11) . . ?
O11 Mg1 O21 101.52(11) . . ?
O12 Mg1 O21 172.15(12) . . ?
O22 Mg1 N12 170.65(12) . . ?
O11 Mg1 N12 96.16(11) . . ?
O12 Mg1 N12 90.93(11) . . ?
O21 Mg1 N12 90.08(11) . . ?
O22 Mg1 N11 93.66(12) . . ?
O11 Mg1 N11 165.26(12) . . ?
O12 Mg1 N11 80.54(12) . . ?
O21 Mg1 N11 92.06(12) . . ?
N12 Mg1 N11 77.96(11) . . ?
O31 Mg2 O41 96.53(11) . . ?
O31 Mg2 O42 91.09(11) . . ?
O41 Mg2 O42 86.33(10) . . ?
O31 Mg2 O32 86.33(11) . . ?
O41 Mg2 O32 100.24(11) . . ?
O42 Mg2 O32 173.17(11) . . ?
O31 Mg2 N22 167.32(13) . . ?
O41 Mg2 N22 96.13(11) . . ?
O42 Mg2 N22 90.56(11) . . ?
O32 Mg2 N22 90.59(11) . . ?
O31 Mg2 N21 90.06(13) . . ?
O41 Mg2 N21 166.70(12) . . ?
O42 Mg2 N21 81.99(12) . . ?
O32 Mg2 N21 91.68(12) . . ?
N22 Mg2 N21 77.72(13) . . ?
C11 N11 Mg1 110.2(2) . . ?
C102 O11 Mg1 125.6(2) . . ?
N11 C11 C12 109.2(3) . . ?
N12 C12 C11 108.7(3) . . ?
C104 O12 Mg1 126.0(2) . . ?
C12 N12 Mg1 107.3(2) . . ?
C21 N21 Mg2 110.3(2) . . ?
C202 O21 Mg1 128.7(2) . . ?
N21 C21 C22 107.9(3) . . ?
N22 C22 C21 109.0(3) . . ?
C204 O22 Mg1 131.0(3) . . ?
C22 N22 Mg2 107.3(2) . . ?
C302 O31 Mg2 130.6(2) . . ?
C304 O32 Mg2 127.8(2) . . ?
C402 O41 Mg2 125.6(2) . . ?
C404 O42 Mg2 126.2(2) . . ?
C508 C101 C108 138.0(7) . . ?
C508 C101 C102 109.4(5) . . ?
C108 C101 C102 112.4(6) . . ?
C508 C101 C506 111.3(9) . . ?
C108 C101 C506 60.4(7) . . ?
C102 C101 C506 105.7(5) . . ?
C508 C101 C106 56.1(8) . . ?
C108 C101 C106 108.6(7) . . ?
C102 C101 C106 113.1(4) . . ?
C506 C101 C106 56.2(6) . . ?
C508 C101 C107 52.0(8) . . ?
C108 C101 C107 110.9(8) . . ?
C102 C101 C107 106.2(5) . . ?
C506 C101 C107 147.7(6) . . ?
C106 C101 C107 105.5(8) . . ?
C508 C101 C507 112.2(9) . . ?
C108 C101 C507 47.3(6) . . ?
C102 C101 C507 111.7(5) . . ?
C506 C101 C507 106.4(8) . . ?
C106 C101 C507 134.8(6) . . ?
C107 C101 C507 66.0(7) . . ?
O11 C102 C103 124.9(3) . . ?
O11 C102 C101 115.1(3) . . ?
C103 C102 C101 120.0(3) . . ?
C102 C103 C104 125.5(3) . . ?
O12 C104 C103 123.6(4) . . ?
O12 C104 C105 115.3(3) . . ?
C103 C104 C105 121.2(3) . . ?
C109 C105 C111 110.3(6) . . ?
C109 C105 C110 110.3(6) . . ?
C111 C105 C110 104.9(6) . . ?
C109 C105 C104 107.8(4) . . ?
C111 C105 C104 113.4(4) . . ?
C110 C105 C104 110.2(4) . . ?
C208 C201 C207 112.7(6) . . ?
C208 C201 C607 129.8(6) . . ?
C207 C201 C607 42.6(6) . . ?
C208 C201 C202 109.9(4) . . ?
C207 C201 C202 108.5(5) . . ?
C607 C201 C202 119.2(5) . . ?
C208 C201 C206 112.4(7) . . ?
C207 C201 C206 108.2(7) . . ?
C607 C201 C206 65.6(8) . . ?
C202 C201 C206 104.8(5) . . ?
C208 C201 C606 62.8(7) . . ?
C207 C201 C606 137.6(7) . . ?
C607 C201 C606 104.8(8) . . ?
C202 C201 C606 112.4(5) . . ?
C206 C201 C606 50.7(6) . . ?
C208 C201 C608 42.5(6) . . ?
C207 C201 C608 73.6(7) . . ?
C607 C201 C608 107.6(8) . . ?
C202 C201 C608 108.7(5) . . ?
C206 C201 C608 143.8(7) . . ?
C606 C201 C608 102.7(8) . . ?
O21 C202 C203 124.1(4) . . ?
O21 C202 C201 115.7(3) . . ?
C203 C202 C201 120.2(3) . . ?
C202 C203 C204 126.0(4) . . ?
O22 C204 C203 123.5(3) . . ?
O22 C204 C205 117.0(3) . . ?
C203 C204 C205 119.4(3) . . ?
C210 C205 C209 109.9(4) . . ?
C210 C205 C211 109.8(4) . . ?
C209 C205 C211 109.7(4) . . ?
C210 C205 C204 109.4(3) . . ?
C209 C205 C204 108.3(4) . . ?
C211 C205 C204 109.6(3) . . ?
C307 C301 C302 107.6(3) . . ?
C307 C301 C306 109.3(4) . . ?
C302 C301 C306 107.4(3) . . ?
C307 C301 C308 108.4(4) . . ?
C302 C301 C308 114.6(3) . . ?
C306 C301 C308 109.4(3) . . ?
O31 C302 C303 123.1(3) . . ?
O31 C302 C301 114.9(3) . . ?
C303 C302 C301 122.1(3) . . ?
C304 C303 C302 126.1(3) . . ?
O32 C304 C303 124.1(3) . . ?
O32 C304 C305 115.1(3) . . ?
C303 C304 C305 120.7(3) . . ?
C309 C305 C311 109.2(4) . . ?
C309 C305 C310 108.3(4) . . ?
C311 C305 C310 108.9(4) . . ?
C309 C305 C304 109.5(3) . . ?
C311 C305 C304 107.1(3) . . ?
C310 C305 C304 113.8(3) . . ?
C407 C401 C408 109.2(4) . . ?
C407 C401 C402 109.0(3) . . ?
C408 C401 C402 113.6(3) . . ?
C407 C401 C406 109.9(4) . . ?
C408 C401 C406 108.2(4) . . ?
C402 C401 C406 106.8(3) . . ?
O41 C402 C403 124.1(3) . . ?
O41 C402 C401 114.9(3) . . ?
C403 C402 C401 120.9(3) . . ?
C402 C403 C404 126.1(3) . . ?
O42 C404 C403 123.3(3) . . ?
O42 C404 C405 116.7(3) . . ?
C403 C404 C405 120.0(3) . . ?
C410 C405 C411 110.2(4) . . ?
C410 C405 C404 111.8(3) . . ?
C411 C405 C404 109.4(3) . . ?
C410 C405 C409 109.5(4) . . ?
C411 C405 C409 108.5(4) . . ?
C404 C405 C409 107.3(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
Mg1 O22 2.019(3) . ?
Mg1 O11 2.032(3) . ?
Mg1 O12 2.034(3) . ?
Mg1 O21 2.051(3) . ?
Mg1 N12 2.208(3) . ?
Mg1 N11 2.246(3) . ?
Mg2 O31 2.015(3) . ?
Mg2 O41 2.020(3) . ?
Mg2 O42 2.046(3) . ?
Mg2 O32 2.055(3) . ?
Mg2 N22 2.201(3) . ?
Mg2 N21 2.250(3) . ?
N11 C11 1.471(5) . ?
O11 C102 1.270(4) . ?
C11 C12 1.516(5) . ?
C12 N12 1.470(4) . ?
O12 C104 1.270(4) . ?
N21 C21 1.471(5) . ?
O21 C202 1.288(4) . ?
C21 C22 1.503(6) . ?
C22 N22 1.482(5) . ?
O22 C204 1.257(4) . ?
O31 C302 1.254(4) . ?
O32 C304 1.275(4) . ?
O41 C402 1.281(4) . ?
O42 C404 1.265(4) . ?
C101 C508 1.440(12) . ?
C101 C108 1.483(10) . ?
C101 C102 1.536(5) . ?
C101 C506 1.554(11) . ?
C101 C106 1.571(10) . ?
C101 C107 1.575(11) . ?
C101 C507 1.575(11) . ?
C102 C103 1.377(5) . ?
C103 C104 1.399(5) . ?
C104 C105 1.535(5) . ?
C105 C109 1.460(7) . ?
C105 C111 1.491(7) . ?
C105 C110 1.492(7) . ?
C201 C208 1.462(10) . ?
C201 C207 1.525(10) . ?
C201 C607 1.526(11) . ?
C201 C202 1.533(5) . ?
C201 C206 1.535(10) . ?
C201 C606 1.542(11) . ?
C201 C608 1.579(11) . ?
C202 C203 1.380(5) . ?
C203 C204 1.392(5) . ?
C204 C205 1.542(5) . ?
C205 C210 1.524(6) . ?
C205 C209 1.528(6) . ?
C205 C211 1.530(6) . ?
C301 C307 1.517(6) . ?
C301 C302 1.519(5) . ?
C301 C306 1.521(6) . ?
C301 C308 1.532(5) . ?
C302 C303 1.407(5) . ?
C303 C304 1.386(5) . ?
C304 C305 1.546(5) . ?
C305 C309 1.508(6) . ?
C305 C311 1.524(6) . ?
C305 C310 1.531(6) . ?
C401 C407 1.513(5) . ?
C401 C408 1.527(5) . ?
C401 C402 1.534(5) . ?
C401 C406 1.537(6) . ?
C402 C403 1.378(5) . ?
C403 C404 1.406(5) . ?
C404 C405 1.528(5) . ?
C405 C410 1.512(6) . ?
C405 C411 1.523(6) . ?
C405 C409 1.545(6) . ?
